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_G 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 0.000 177.622 177.584 0.064 0.000 1.274 2 A CA 0.000 52.076 52.037 0.065 0.000 0.836 2 A CB 0.000 19.054 19.000 0.090 0.000 0.831 3 E N 1.360 121.600 120.200 0.066 0.000 2.875 3 E HA 0.529 4.878 4.350 -0.002 0.000 0.208 3 E C -0.679 175.965 176.600 0.073 0.000 0.712 3 E CA -0.799 55.636 56.400 0.057 0.000 1.321 3 E CB 0.608 30.334 29.700 0.043 0.000 1.796 3 E HN 0.479 nan 8.360 nan 0.000 0.410 4 K N 2.031 122.468 120.400 0.062 0.000 2.267 4 K HA 0.322 4.641 4.320 -0.002 0.000 0.282 4 K C -2.287 174.369 176.600 0.094 0.000 1.078 4 K CA -1.936 54.398 56.287 0.079 0.000 0.903 4 K CB 0.822 33.352 32.500 0.049 0.000 1.111 4 K HN 0.286 nan 8.250 nan 0.000 0.475 5 P HA -0.109 nan 4.420 nan 0.000 0.263 5 P C -0.875 176.489 177.300 0.106 0.000 1.175 5 P CA 0.203 63.372 63.100 0.116 0.000 0.761 5 P CB 0.504 32.283 31.700 0.132 0.000 0.794 6 K N 3.194 123.632 120.400 0.064 0.000 2.265 6 K HA 0.379 4.698 4.320 -0.002 0.000 0.267 6 K C -1.014 175.576 176.600 -0.018 0.000 0.994 6 K CA -0.740 55.551 56.287 0.006 0.000 0.860 6 K CB 0.363 32.853 32.500 -0.017 0.000 1.099 6 K HN 0.193 nan 8.250 nan 0.000 0.448 7 L N 5.152 126.335 121.223 -0.067 0.000 2.264 7 L HA 0.279 4.618 4.340 -0.002 0.000 0.289 7 L C -0.191 176.622 176.870 -0.094 0.000 1.044 7 L CA -0.167 54.652 54.840 -0.034 0.000 0.807 7 L CB 1.052 43.081 42.059 -0.050 0.000 1.192 7 L HN 0.576 nan 8.230 nan 0.000 0.425 8 H N 4.469 123.620 119.070 0.135 0.000 2.581 8 H HA 0.461 5.016 4.556 -0.002 0.000 0.308 8 H C -1.205 174.332 175.328 0.347 0.000 1.040 8 H CA -0.210 55.952 56.048 0.189 0.000 1.231 8 H CB 1.363 31.232 29.762 0.179 0.000 1.396 8 H HN 0.531 nan 8.280 nan 0.000 0.467 9 Y N 0.436 120.893 120.300 0.263 0.000 2.814 9 Y HA 0.076 4.625 4.550 -0.002 0.000 0.348 9 Y C -0.537 175.600 175.900 0.396 0.000 1.245 9 Y CA -0.840 57.458 58.100 0.330 0.000 1.086 9 Y CB 1.089 39.731 38.460 0.303 0.000 1.373 9 Y HN 0.571 nan 8.280 nan 0.000 0.451 10 S N 0.754 116.564 115.700 0.183 0.000 2.681 10 S HA 0.232 4.700 4.470 -0.002 0.000 0.270 10 S C 0.079 174.894 174.600 0.359 0.000 1.209 10 S CA -0.759 57.578 58.200 0.228 0.000 0.988 10 S CB 0.735 63.932 63.200 -0.004 0.000 1.006 10 S HN 0.656 nan 8.310 nan 0.000 0.558 11 N N 1.234 119.917 118.700 -0.029 0.000 3.243 11 N HA 0.160 4.898 4.740 -0.002 0.000 0.310 11 N C -0.473 175.035 175.510 -0.003 0.000 1.313 11 N CA -0.117 52.736 53.050 -0.328 0.000 1.204 11 N CB -1.042 37.023 38.487 -0.702 0.000 1.483 11 N HN 0.703 nan 8.380 nan 0.000 0.553 12 I N -3.054 117.656 120.570 0.234 0.000 3.174 12 I HA 0.463 4.631 4.170 -0.002 0.000 0.313 12 I C 1.183 177.498 176.117 0.329 0.000 1.155 12 I CA -1.163 60.298 61.300 0.268 0.000 0.977 12 I CB 1.632 39.833 38.000 0.336 0.000 1.248 12 I HN -0.264 nan 8.210 nan 0.000 0.453 13 R N 1.750 122.401 120.500 0.251 0.000 2.082 13 R HA 0.129 4.468 4.340 -0.002 0.000 0.228 13 R C 1.390 177.804 176.300 0.191 0.000 1.140 13 R CA 1.802 58.029 56.100 0.211 0.000 0.920 13 R CB -0.928 29.453 30.300 0.136 0.000 0.828 13 R HN 1.063 nan 8.270 nan 0.000 0.430 14 G N 0.309 109.252 108.800 0.239 0.000 2.614 14 G HA2 -0.391 3.567 3.960 -0.002 0.000 0.303 14 G HA3 -0.391 3.567 3.960 -0.002 0.000 0.303 14 G C 0.426 175.333 174.900 0.011 0.000 1.270 14 G CA 0.752 46.002 45.100 0.250 0.000 0.988 14 G HN 0.430 nan 8.290 nan 0.000 0.551 15 R N -0.783 119.633 120.500 -0.141 0.000 2.312 15 R HA 0.274 4.613 4.340 -0.002 0.000 0.205 15 R C 2.383 178.467 176.300 -0.361 0.000 0.904 15 R CA 0.666 56.642 56.100 -0.207 0.000 1.052 15 R CB 0.009 30.238 30.300 -0.117 0.000 1.014 15 R HN 0.400 nan 8.270 nan 0.000 0.503 16 M N 0.822 120.007 119.600 -0.691 0.000 2.388 16 M HA -0.007 4.472 4.480 -0.002 0.000 0.265 16 M C 1.749 177.955 176.300 -0.157 0.000 1.088 16 M CA 1.488 56.488 55.300 -0.499 0.000 1.134 16 M CB 0.152 32.325 32.600 -0.711 0.000 1.384 16 M HN -0.146 nan 8.290 nan 0.000 0.447 17 E N -0.225 119.956 120.200 -0.033 0.000 2.118 17 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 17 E C 1.859 178.626 176.600 0.278 0.000 0.992 17 E CA 1.932 58.453 56.400 0.201 0.000 0.804 17 E CB -0.236 29.631 29.700 0.278 0.000 0.741 17 E HN 0.646 nan 8.360 nan 0.000 0.458 18 S N -0.661 115.117 115.700 0.130 0.000 2.423 18 S HA -0.092 4.376 4.470 -0.002 0.000 0.231 18 S C 2.032 176.699 174.600 0.112 0.000 1.014 18 S CA 0.940 59.212 58.200 0.121 0.000 0.965 18 S CB -0.396 62.793 63.200 -0.017 0.000 0.785 18 S HN 0.308 nan 8.310 nan 0.000 0.495 19 I N 1.727 122.303 120.570 0.010 0.000 2.286 19 I HA -0.085 4.084 4.170 -0.002 0.000 0.245 19 I C 2.951 178.967 176.117 -0.170 0.000 1.104 19 I CA 0.865 62.125 61.300 -0.067 0.000 1.397 19 I CB -0.233 37.697 38.000 -0.117 0.000 1.072 19 I HN 0.208 nan 8.210 nan 0.000 0.417 20 R N -0.106 120.298 120.500 -0.160 0.000 2.080 20 R HA -0.213 4.125 4.340 -0.002 0.000 0.236 20 R C 2.149 178.240 176.300 -0.349 0.000 1.137 20 R CA 2.004 57.953 56.100 -0.252 0.000 0.943 20 R CB -0.700 29.673 30.300 0.121 0.000 0.846 20 R HN 0.311 nan 8.270 nan 0.000 0.431 21 W N 0.974 122.078 121.300 -0.327 0.000 2.318 21 W HA -0.195 4.464 4.660 -0.002 0.000 0.313 21 W C 2.165 178.470 176.519 -0.356 0.000 1.221 21 W CA 0.899 57.979 57.345 -0.442 0.000 1.266 21 W CB -0.633 28.781 29.460 -0.076 0.000 1.150 21 W HN 0.093 nan 8.180 nan 0.000 0.496 22 L N -0.286 120.955 121.223 0.030 0.000 2.027 22 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 22 L C 2.163 178.963 176.870 -0.116 0.000 1.074 22 L CA 1.783 56.605 54.840 -0.029 0.000 0.745 22 L CB -1.163 40.926 42.059 0.050 0.000 0.898 22 L HN -0.029 nan 8.230 nan 0.000 0.433 23 L N -0.773 120.358 121.223 -0.154 0.000 1.970 23 L HA -0.230 4.108 4.340 -0.002 0.000 0.212 23 L C 2.697 179.486 176.870 -0.135 0.000 1.071 23 L CA 1.498 56.251 54.840 -0.145 0.000 0.751 23 L CB -1.004 40.949 42.059 -0.177 0.000 0.889 23 L HN 0.353 nan 8.230 nan 0.000 0.432 24 A N -0.016 122.700 122.820 -0.174 0.000 1.915 24 A HA -0.331 3.987 4.320 -0.002 0.000 0.220 24 A C 2.452 179.883 177.584 -0.256 0.000 1.198 24 A CA 2.422 54.286 52.037 -0.288 0.000 0.647 24 A CB -1.014 17.431 19.000 -0.924 0.000 0.825 24 A HN 0.489 nan 8.150 nan 0.000 0.456 25 A N -0.771 121.895 122.820 -0.255 0.000 1.969 25 A HA 0.248 4.567 4.320 -0.002 0.000 0.218 25 A C 2.333 179.839 177.584 -0.130 0.000 1.169 25 A CA 1.832 53.785 52.037 -0.140 0.000 0.635 25 A CB -0.764 18.198 19.000 -0.064 0.000 0.810 25 A HN 1.194 nan 8.150 nan 0.000 0.445 26 A N -1.651 121.059 122.820 -0.183 0.000 2.206 26 A HA 0.400 4.719 4.320 -0.002 0.000 0.211 26 A C 1.715 179.139 177.584 -0.266 0.000 1.158 26 A CA 1.187 53.075 52.037 -0.248 0.000 0.761 26 A CB -0.912 17.841 19.000 -0.411 0.000 0.801 26 A HN 1.900 nan 8.150 nan 0.000 0.473 27 G N -1.157 107.523 108.800 -0.199 0.000 2.171 27 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.238 27 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.238 27 G C -0.088 174.718 174.900 -0.157 0.000 1.039 27 G CA 0.082 45.092 45.100 -0.149 0.000 0.759 27 G HN 0.911 nan 8.290 nan 0.000 0.501 28 V N 0.373 120.185 119.914 -0.169 0.000 2.370 28 V HA 0.392 4.510 4.120 -0.002 0.000 0.279 28 V C 0.661 176.777 176.094 0.038 0.000 1.029 28 V CA -0.930 61.308 62.300 -0.104 0.000 0.870 28 V CB 1.527 33.239 31.823 -0.185 0.000 0.984 28 V HN 0.421 nan 8.190 nan 0.000 0.451 29 E N 4.753 124.949 120.200 -0.007 0.000 2.344 29 E HA 0.433 4.782 4.350 -0.002 0.000 0.270 29 E C -0.910 175.712 176.600 0.037 0.000 1.021 29 E CA 0.067 56.421 56.400 -0.076 0.000 0.887 29 E CB 0.754 30.406 29.700 -0.079 0.000 0.997 29 E HN 0.634 nan 8.360 nan 0.000 0.429 30 F N -0.658 119.275 119.950 -0.028 0.000 2.601 30 F HA 0.448 4.973 4.527 -0.002 0.000 0.309 30 F C -0.524 175.251 175.800 -0.042 0.000 1.089 30 F CA -1.325 56.660 58.000 -0.026 0.000 0.940 30 F CB 0.937 39.923 39.000 -0.024 0.000 1.273 30 F HN 0.215 nan 8.300 nan 0.000 0.450 31 E N 1.012 121.296 120.200 0.139 0.000 2.283 31 E HA 0.491 4.840 4.350 -0.002 0.000 0.271 31 E C -1.371 175.247 176.600 0.029 0.000 1.031 31 E CA -0.986 55.425 56.400 0.018 0.000 0.868 31 E CB 1.769 31.451 29.700 -0.030 0.000 1.094 31 E HN 0.677 nan 8.360 nan 0.000 0.401 32 E N 1.410 121.517 120.200 -0.156 0.000 2.220 32 E HA 0.150 4.499 4.350 -0.002 0.000 0.256 32 E C -1.110 175.136 176.600 -0.590 0.000 0.881 32 E CA -0.594 55.572 56.400 -0.389 0.000 0.766 32 E CB 1.784 31.119 29.700 -0.608 0.000 1.187 32 E HN 0.232 nan 8.360 nan 0.000 0.419 33 K N 3.836 123.970 120.400 -0.444 0.000 2.292 33 K HA 0.189 4.508 4.320 -0.002 0.000 0.290 33 K C -1.015 175.473 176.600 -0.187 0.000 1.083 33 K CA -0.349 55.755 56.287 -0.305 0.000 0.918 33 K CB 0.229 32.562 32.500 -0.279 0.000 1.089 33 K HN 0.243 nan 8.250 nan 0.000 0.473 34 F N 4.978 124.963 119.950 0.058 0.000 2.438 34 F HA 0.238 4.763 4.527 -0.002 0.000 0.356 34 F C 0.665 176.496 175.800 0.052 0.000 1.099 34 F CA -0.661 57.385 58.000 0.076 0.000 1.185 34 F CB 0.394 39.437 39.000 0.071 0.000 1.115 34 F HN 0.316 nan 8.300 nan 0.000 0.526 35 I N 5.374 126.097 120.570 0.255 0.000 2.452 35 I HA 0.075 4.244 4.170 -0.002 0.000 0.287 35 I C 0.978 177.116 176.117 0.035 0.000 1.079 35 I CA 0.156 61.512 61.300 0.093 0.000 1.387 35 I CB 0.627 38.629 38.000 0.004 0.000 1.404 35 I HN 0.603 nan 8.210 nan 0.000 0.522 36 K N 4.241 124.645 120.400 0.007 0.000 2.374 36 K HA 0.211 4.529 4.320 -0.002 0.000 0.202 36 K C 0.005 176.567 176.600 -0.064 0.000 1.040 36 K CA 0.101 56.374 56.287 -0.023 0.000 1.085 36 K CB 0.580 33.085 32.500 0.008 0.000 0.873 36 K HN 0.682 nan 8.250 nan 0.000 0.539 37 S N -1.126 114.523 115.700 -0.085 0.000 2.550 37 S HA 0.548 5.017 4.470 -0.002 0.000 0.270 37 S C 0.674 175.200 174.600 -0.123 0.000 1.145 37 S CA -0.451 57.694 58.200 -0.092 0.000 0.852 37 S CB 1.904 65.072 63.200 -0.054 0.000 1.119 37 S HN 0.000 nan 8.310 nan 0.000 0.465 38 A N 1.087 123.837 122.820 -0.116 0.000 1.986 38 A HA -0.091 4.228 4.320 -0.002 0.000 0.220 38 A C 1.738 179.284 177.584 -0.064 0.000 1.171 38 A CA 2.112 54.089 52.037 -0.099 0.000 0.640 38 A CB -1.021 17.942 19.000 -0.062 0.000 0.811 38 A HN 0.873 nan 8.150 nan 0.000 0.451 39 E N -0.053 120.116 120.200 -0.052 0.000 2.208 39 E HA -0.081 4.267 4.350 -0.002 0.000 0.193 39 E C 1.436 178.012 176.600 -0.040 0.000 0.988 39 E CA 0.980 57.357 56.400 -0.039 0.000 0.828 39 E CB -0.178 29.503 29.700 -0.031 0.000 0.763 39 E HN 0.538 nan 8.360 nan 0.000 0.478 40 D N -0.331 120.042 120.400 -0.045 0.000 2.144 40 D HA -0.110 4.528 4.640 -0.002 0.000 0.200 40 D C 1.696 177.976 176.300 -0.032 0.000 0.978 40 D CA 0.481 54.462 54.000 -0.031 0.000 0.833 40 D CB -0.032 40.756 40.800 -0.019 0.000 0.961 40 D HN 0.093 nan 8.370 nan 0.000 0.470 41 L N 0.774 121.965 121.223 -0.052 0.000 2.072 41 L HA -0.090 4.248 4.340 -0.002 0.000 0.205 41 L C 1.261 178.122 176.870 -0.016 0.000 1.079 41 L CA 1.691 56.512 54.840 -0.032 0.000 0.752 41 L CB -0.373 41.647 42.059 -0.065 0.000 0.906 41 L HN -0.156 nan 8.230 nan 0.000 0.436 42 D N -0.298 120.087 120.400 -0.025 0.000 2.178 42 D HA -0.171 4.468 4.640 -0.002 0.000 0.201 42 D C 2.104 178.379 176.300 -0.041 0.000 0.980 42 D CA 1.088 55.075 54.000 -0.022 0.000 0.842 42 D CB 0.016 40.804 40.800 -0.020 0.000 0.948 42 D HN 0.369 nan 8.370 nan 0.000 0.472 43 K N -0.116 120.249 120.400 -0.059 0.000 2.217 43 K HA 0.051 4.370 4.320 -0.002 0.000 0.202 43 K C 2.135 178.636 176.600 -0.165 0.000 1.051 43 K CA 0.287 56.516 56.287 -0.096 0.000 0.952 43 K CB 0.102 32.548 32.500 -0.089 0.000 0.736 43 K HN 0.117 nan 8.250 nan 0.000 0.453 44 L N 0.346 121.483 121.223 -0.145 0.000 2.109 44 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 44 L C 2.368 179.178 176.870 -0.101 0.000 1.086 44 L CA 1.119 55.842 54.840 -0.194 0.000 0.760 44 L CB -0.242 41.766 42.059 -0.084 0.000 0.910 44 L HN 0.097 nan 8.230 nan 0.000 0.437 45 R N 0.176 120.650 120.500 -0.044 0.000 2.088 45 R HA -0.143 4.195 4.340 -0.002 0.000 0.232 45 R C 2.123 178.408 176.300 -0.024 0.000 1.136 45 R CA 1.801 57.895 56.100 -0.011 0.000 0.926 45 R CB -0.566 29.736 30.300 0.003 0.000 0.837 45 R HN 0.404 nan 8.270 nan 0.000 0.429 46 N N 0.990 119.664 118.700 -0.043 0.000 2.192 46 N HA -0.163 4.575 4.740 -0.002 0.000 0.188 46 N C 0.855 176.338 175.510 -0.045 0.000 1.013 46 N CA 1.372 54.398 53.050 -0.040 0.000 0.863 46 N CB -0.362 38.098 38.487 -0.045 0.000 0.990 46 N HN 0.249 nan 8.380 nan 0.000 0.430 47 D N -0.494 119.850 120.400 -0.093 0.000 2.363 47 D HA 0.120 4.759 4.640 -0.002 0.000 0.220 47 D C 1.198 177.559 176.300 0.101 0.000 0.994 47 D CA 0.612 54.559 54.000 -0.088 0.000 0.890 47 D CB -0.269 40.287 40.800 -0.407 0.000 0.906 47 D HN 0.383 nan 8.370 nan 0.000 0.530 48 G N 0.006 108.859 108.800 0.088 0.000 2.136 48 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.242 48 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.242 48 G C 0.709 175.714 174.900 0.176 0.000 0.989 48 G CA 0.185 45.346 45.100 0.102 0.000 0.682 48 G HN 0.265 nan 8.290 nan 0.000 0.522 49 Y N -0.248 120.003 120.300 -0.081 0.000 2.337 49 Y HA 0.295 4.843 4.550 -0.002 0.000 0.293 49 Y C 2.010 177.849 175.900 -0.101 0.000 1.123 49 Y CA 0.624 58.660 58.100 -0.106 0.000 1.201 49 Y CB 0.166 38.533 38.460 -0.155 0.000 1.011 49 Y HN 0.334 nan 8.280 nan 0.000 0.545 50 L N 0.479 121.750 121.223 0.080 0.000 2.287 50 L HA 0.185 4.523 4.340 -0.002 0.000 0.280 50 L C 1.470 178.314 176.870 -0.043 0.000 1.055 50 L CA -0.136 54.723 54.840 0.031 0.000 0.863 50 L CB 0.863 42.960 42.059 0.063 0.000 1.245 50 L HN 0.165 nan 8.230 nan 0.000 0.432 51 M N 2.174 121.694 119.600 -0.134 0.000 2.144 51 M HA -0.189 4.289 4.480 -0.002 0.000 0.260 51 M C 0.430 176.386 176.300 -0.575 0.000 1.067 51 M CA 2.317 57.384 55.300 -0.388 0.000 1.095 51 M CB 0.116 32.391 32.600 -0.541 0.000 1.365 51 M HN 0.486 nan 8.290 nan 0.000 0.406 52 F N 0.237 120.193 119.950 0.010 0.000 2.791 52 F HA 0.249 4.775 4.527 -0.002 0.000 0.308 52 F C 0.403 176.211 175.800 0.013 0.000 1.138 52 F CA -0.509 57.496 58.000 0.007 0.000 1.294 52 F CB 0.281 39.281 39.000 -0.000 0.000 0.975 52 F HN 0.171 nan 8.300 nan 0.000 0.512 53 Q N -0.540 119.330 119.800 0.116 0.000 2.489 53 Q HA -0.241 4.098 4.340 -0.002 0.000 0.259 53 Q C -0.405 175.663 176.000 0.113 0.000 0.934 53 Q CA 0.760 56.619 55.803 0.093 0.000 1.131 53 Q CB -2.139 26.648 28.738 0.082 0.000 1.472 53 Q HN 0.582 nan 8.270 nan 0.000 0.560 54 Q N -0.306 119.576 119.800 0.136 0.000 2.397 54 Q HA 0.722 5.060 4.340 -0.002 0.000 0.275 54 Q C -0.262 175.833 176.000 0.159 0.000 1.090 54 Q CA -0.600 55.284 55.803 0.134 0.000 0.809 54 Q CB 2.867 31.670 28.738 0.108 0.000 1.362 54 Q HN 0.160 nan 8.270 nan 0.000 0.431 55 V N -1.445 118.588 119.914 0.199 0.000 2.881 55 V HA 0.704 4.823 4.120 -0.002 0.000 0.316 55 V C -2.570 173.715 176.094 0.318 0.000 1.070 55 V CA -2.615 59.855 62.300 0.284 0.000 0.976 55 V CB 0.939 32.998 31.823 0.395 0.000 1.038 55 V HN 0.592 nan 8.190 nan 0.000 0.446 56 P HA 0.195 nan 4.420 nan 0.000 0.265 56 P C -0.616 176.797 177.300 0.189 0.000 1.187 56 P CA 0.274 63.513 63.100 0.232 0.000 0.766 56 P CB 0.166 31.882 31.700 0.027 0.000 0.820 57 M N 3.112 122.839 119.600 0.212 0.000 2.324 57 M HA 0.359 4.838 4.480 -0.002 0.000 0.288 57 M C -2.059 174.355 176.300 0.189 0.000 1.097 57 M CA -0.818 54.576 55.300 0.157 0.000 0.928 57 M CB 2.276 34.948 32.600 0.120 0.000 1.648 57 M HN -0.008 nan 8.290 nan 0.000 0.460 58 V N 4.487 124.466 119.914 0.110 0.000 2.482 58 V HA 0.349 4.467 4.120 -0.002 0.000 0.295 58 V C -0.464 175.663 176.094 0.056 0.000 1.026 58 V CA -0.738 61.618 62.300 0.094 0.000 0.856 58 V CB 1.953 33.795 31.823 0.032 0.000 1.001 58 V HN 0.794 nan 8.190 nan 0.000 0.424 59 E N 5.349 125.605 120.200 0.092 0.000 2.166 59 E HA 0.503 4.851 4.350 -0.002 0.000 0.279 59 E C -0.559 176.054 176.600 0.021 0.000 1.095 59 E CA 0.059 56.477 56.400 0.030 0.000 0.888 59 E CB 1.556 31.291 29.700 0.060 0.000 1.041 59 E HN 0.587 nan 8.360 nan 0.000 0.414 60 I N 2.538 123.095 120.570 -0.022 0.000 2.610 60 I HA 0.094 4.263 4.170 -0.002 0.000 0.289 60 I C -1.007 175.085 176.117 -0.042 0.000 1.163 60 I CA -0.417 60.886 61.300 0.005 0.000 1.044 60 I CB 1.388 39.410 38.000 0.037 0.000 1.251 60 I HN 0.434 nan 8.210 nan 0.000 0.424 61 D N 5.965 126.377 120.400 0.021 0.000 2.686 61 D HA -0.208 4.430 4.640 -0.002 0.000 0.235 61 D C 1.037 177.317 176.300 -0.033 0.000 1.160 61 D CA 1.638 55.649 54.000 0.018 0.000 0.645 61 D CB -0.726 40.126 40.800 0.086 0.000 1.039 61 D HN 1.284 nan 8.370 nan 0.000 0.423 62 G N -0.969 107.807 108.800 -0.040 0.000 2.234 62 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.260 62 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.260 62 G C 0.483 175.327 174.900 -0.093 0.000 0.987 62 G CA 0.724 45.789 45.100 -0.058 0.000 0.625 62 G HN 0.442 nan 8.290 nan 0.000 0.532 63 M N 0.219 119.745 119.600 -0.123 0.000 2.288 63 M HA 0.439 4.918 4.480 -0.002 0.000 0.334 63 M C 0.375 176.588 176.300 -0.145 0.000 1.150 63 M CA -0.044 55.166 55.300 -0.151 0.000 1.118 63 M CB 1.147 33.619 32.600 -0.213 0.000 1.501 63 M HN -0.033 nan 8.290 nan 0.000 0.462 64 K N 3.225 123.536 120.400 -0.149 0.000 2.360 64 K HA 0.422 4.741 4.320 -0.002 0.000 0.235 64 K C -1.200 175.343 176.600 -0.096 0.000 1.077 64 K CA -0.189 56.016 56.287 -0.137 0.000 1.035 64 K CB 0.201 32.577 32.500 -0.206 0.000 1.623 64 K HN 0.589 nan 8.250 nan 0.000 0.462 65 L N 3.575 124.750 121.223 -0.081 0.000 2.361 65 L HA 0.148 4.486 4.340 -0.002 0.000 0.278 65 L C 0.519 177.392 176.870 0.005 0.000 1.113 65 L CA -0.477 54.331 54.840 -0.053 0.000 0.849 65 L CB 0.461 42.471 42.059 -0.082 0.000 1.155 65 L HN 0.250 nan 8.230 nan 0.000 0.452 66 V N 1.002 120.939 119.914 0.038 0.000 3.234 66 V HA 0.589 4.708 4.120 -0.002 0.000 0.317 66 V C -0.641 175.511 176.094 0.098 0.000 1.147 66 V CA -0.861 61.492 62.300 0.088 0.000 1.037 66 V CB 1.672 33.577 31.823 0.136 0.000 1.148 66 V HN 0.805 nan 8.190 nan 0.000 0.455 67 Q N -0.016 119.840 119.800 0.093 0.000 2.798 67 Q HA -0.135 4.203 4.340 -0.002 0.000 0.167 67 Q C 0.912 176.921 176.000 0.015 0.000 1.478 67 Q CA 0.854 56.684 55.803 0.045 0.000 0.498 67 Q CB -1.605 27.162 28.738 0.048 0.000 0.665 67 Q HN 1.183 nan 8.270 nan 0.000 0.319 68 T N 1.997 116.543 114.554 -0.014 0.000 2.649 68 T HA -0.267 4.082 4.350 -0.002 0.000 0.268 68 T C 1.707 176.385 174.700 -0.036 0.000 1.036 68 T CA 2.090 64.166 62.100 -0.040 0.000 1.157 68 T CB 0.018 68.843 68.868 -0.072 0.000 0.861 68 T HN 0.418 nan 8.240 nan 0.000 0.445 69 R N 0.449 120.929 120.500 -0.033 0.000 2.090 69 R HA 0.121 4.459 4.340 -0.002 0.000 0.228 69 R C 2.853 179.161 176.300 0.014 0.000 1.110 69 R CA 1.027 57.111 56.100 -0.027 0.000 0.973 69 R CB -0.402 29.883 30.300 -0.024 0.000 0.869 69 R HN 0.386 nan 8.270 nan 0.000 0.440 70 A N 1.573 124.411 122.820 0.030 0.000 1.858 70 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 70 A C 2.140 179.769 177.584 0.076 0.000 1.190 70 A CA 1.310 53.383 52.037 0.059 0.000 0.617 70 A CB -0.548 18.483 19.000 0.053 0.000 0.827 70 A HN 0.164 nan 8.150 nan 0.000 0.443 71 I N -0.338 120.262 120.570 0.049 0.000 2.127 71 I HA -0.308 3.861 4.170 -0.002 0.000 0.241 71 I C 2.481 178.652 176.117 0.090 0.000 1.075 71 I CA 1.454 62.789 61.300 0.059 0.000 1.334 71 I CB -0.532 37.481 38.000 0.021 0.000 1.040 71 I HN 0.289 nan 8.210 nan 0.000 0.405 72 L N 0.398 121.644 121.223 0.039 0.000 2.017 72 L HA -0.236 4.102 4.340 -0.002 0.000 0.208 72 L C 2.406 179.289 176.870 0.023 0.000 1.073 72 L CA 1.415 56.271 54.840 0.027 0.000 0.745 72 L CB -0.843 41.195 42.059 -0.036 0.000 0.894 72 L HN 0.294 nan 8.230 nan 0.000 0.432 73 N N -0.588 118.127 118.700 0.025 0.000 2.094 73 N HA -0.276 4.463 4.740 -0.002 0.000 0.191 73 N C 1.687 177.302 175.510 0.176 0.000 1.023 73 N CA 1.613 54.704 53.050 0.068 0.000 0.857 73 N CB -0.501 38.097 38.487 0.186 0.000 1.013 73 N HN 0.379 nan 8.380 nan 0.000 0.426 74 Y N 0.910 121.250 120.300 0.066 0.000 2.184 74 Y HA 0.050 4.599 4.550 -0.002 0.000 0.290 74 Y C 2.142 178.068 175.900 0.043 0.000 1.129 74 Y CA 1.091 59.224 58.100 0.055 0.000 1.144 74 Y CB -0.271 38.207 38.460 0.030 0.000 0.995 74 Y HN -0.031 nan 8.280 nan 0.000 0.513 75 I N 0.275 120.952 120.570 0.178 0.000 2.208 75 I HA -0.363 3.805 4.170 -0.002 0.000 0.245 75 I C 2.636 178.828 176.117 0.125 0.000 1.097 75 I CA 1.361 62.762 61.300 0.169 0.000 1.363 75 I CB -0.683 37.438 38.000 0.201 0.000 1.051 75 I HN 0.357 nan 8.210 nan 0.000 0.413 76 A N -0.450 122.403 122.820 0.055 0.000 1.933 76 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 76 A C 2.480 180.118 177.584 0.089 0.000 1.175 76 A CA 2.145 54.198 52.037 0.027 0.000 0.628 76 A CB -0.581 18.309 19.000 -0.183 0.000 0.814 76 A HN 0.364 nan 8.150 nan 0.000 0.444 77 S N -1.011 114.736 115.700 0.079 0.000 2.377 77 S HA -0.060 4.409 4.470 -0.002 0.000 0.223 77 S C 1.981 176.479 174.600 -0.170 0.000 1.030 77 S CA 1.264 59.480 58.200 0.026 0.000 0.970 77 S CB -0.155 63.058 63.200 0.021 0.000 0.830 77 S HN 0.652 nan 8.310 nan 0.000 0.473 78 K N -0.145 120.023 120.400 -0.387 0.000 2.152 78 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 78 K C 0.435 176.682 176.600 -0.588 0.000 1.048 78 K CA 1.396 57.306 56.287 -0.627 0.000 0.933 78 K CB -0.072 31.851 32.500 -0.962 0.000 0.721 78 K HN 0.392 nan 8.250 nan 0.000 0.447 79 Y N 0.353 120.598 120.300 -0.092 0.000 2.612 79 Y HA 0.252 4.801 4.550 -0.002 0.000 0.250 79 Y C -0.422 175.450 175.900 -0.047 0.000 1.175 79 Y CA -0.784 57.280 58.100 -0.060 0.000 1.205 79 Y CB 0.491 38.920 38.460 -0.051 0.000 1.201 79 Y HN 0.067 nan 8.280 nan 0.000 0.532 80 N N 0.664 119.400 118.700 0.059 0.000 2.756 80 N HA -0.190 4.549 4.740 -0.002 0.000 0.248 80 N C -0.383 175.150 175.510 0.039 0.000 1.062 80 N CA 0.757 53.828 53.050 0.035 0.000 0.696 80 N CB -1.597 36.897 38.487 0.012 0.000 0.946 80 N HN 0.450 nan 8.380 nan 0.000 0.548 81 L N -1.137 120.123 121.223 0.062 0.000 3.267 81 L HA 0.218 4.557 4.340 -0.002 0.000 0.289 81 L C 0.593 177.508 176.870 0.074 0.000 1.260 81 L CA -0.182 54.675 54.840 0.027 0.000 1.034 81 L CB 0.146 42.197 42.059 -0.014 0.000 1.413 81 L HN 0.118 nan 8.230 nan 0.000 0.594 82 Y N 0.891 121.175 120.300 -0.026 0.000 2.500 82 Y HA 0.558 5.107 4.550 -0.002 0.000 0.246 82 Y C 0.941 176.821 175.900 -0.033 0.000 1.146 82 Y CA -0.389 57.699 58.100 -0.020 0.000 1.230 82 Y CB 0.764 39.214 38.460 -0.017 0.000 1.214 82 Y HN 0.129 nan 8.280 nan 0.000 0.526 83 G N 1.290 110.159 108.800 0.114 0.000 2.603 83 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.686 83 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.686 83 G C 0.405 175.291 174.900 -0.023 0.000 1.286 83 G CA -0.202 44.911 45.100 0.022 0.000 0.871 83 G HN 0.285 nan 8.290 nan 0.000 0.568 84 K N -0.613 119.764 120.400 -0.037 0.000 2.354 84 K HA 0.340 4.659 4.320 -0.002 0.000 0.194 84 K C 0.290 176.855 176.600 -0.058 0.000 1.045 84 K CA 1.332 57.592 56.287 -0.045 0.000 1.026 84 K CB 0.352 32.830 32.500 -0.037 0.000 0.866 84 K HN 0.796 nan 8.250 nan 0.000 0.530 85 D N -0.846 119.515 120.400 -0.065 0.000 2.602 85 D HA 0.099 4.738 4.640 -0.002 0.000 0.236 85 D C 0.719 176.965 176.300 -0.089 0.000 1.209 85 D CA -0.816 53.141 54.000 -0.072 0.000 0.831 85 D CB 0.703 41.472 40.800 -0.051 0.000 1.478 85 D HN -0.070 nan 8.370 nan 0.000 0.438 86 I N 0.236 120.750 120.570 -0.092 0.000 2.161 86 I HA -0.419 3.749 4.170 -0.002 0.000 0.246 86 I C 1.705 177.778 176.117 -0.074 0.000 1.048 86 I CA 1.681 62.925 61.300 -0.093 0.000 1.314 86 I CB 0.050 38.009 38.000 -0.069 0.000 1.014 86 I HN 0.453 nan 8.210 nan 0.000 0.418 87 K N -0.074 120.294 120.400 -0.054 0.000 2.217 87 K HA -0.160 4.159 4.320 -0.002 0.000 0.202 87 K C 1.961 178.532 176.600 -0.048 0.000 1.051 87 K CA 1.172 57.434 56.287 -0.040 0.000 0.952 87 K CB -0.021 32.464 32.500 -0.026 0.000 0.736 87 K HN 0.484 nan 8.250 nan 0.000 0.453 88 E N 0.436 120.603 120.200 -0.055 0.000 2.112 88 E HA -0.092 4.257 4.350 -0.002 0.000 0.190 88 E C 1.683 178.249 176.600 -0.057 0.000 0.979 88 E CA 0.693 57.060 56.400 -0.055 0.000 0.814 88 E CB 0.271 29.945 29.700 -0.043 0.000 0.762 88 E HN 0.144 nan 8.360 nan 0.000 0.460 89 K N 0.495 120.848 120.400 -0.078 0.000 2.063 89 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 89 K C 2.139 178.732 176.600 -0.012 0.000 1.048 89 K CA 1.121 57.362 56.287 -0.078 0.000 0.928 89 K CB -0.140 32.194 32.500 -0.276 0.000 0.713 89 K HN 0.037 nan 8.250 nan 0.000 0.442 90 A N 1.410 124.203 122.820 -0.046 0.000 1.883 90 A HA -0.177 4.141 4.320 -0.002 0.000 0.217 90 A C 2.125 179.668 177.584 -0.068 0.000 1.186 90 A CA 1.416 53.435 52.037 -0.031 0.000 0.624 90 A CB -0.683 18.301 19.000 -0.027 0.000 0.822 90 A HN 0.188 nan 8.150 nan 0.000 0.444 91 L N -0.613 120.515 121.223 -0.158 0.000 2.056 91 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 91 L C 2.520 179.014 176.870 -0.627 0.000 1.078 91 L CA 1.064 55.642 54.840 -0.436 0.000 0.749 91 L CB -0.536 41.241 42.059 -0.470 0.000 0.901 91 L HN 0.399 nan 8.230 nan 0.000 0.433 92 I N -0.089 120.316 120.570 -0.274 0.000 2.099 92 I HA -0.334 3.835 4.170 -0.002 0.000 0.239 92 I C 2.224 178.372 176.117 0.052 0.000 1.066 92 I CA 1.458 62.716 61.300 -0.071 0.000 1.324 92 I CB -0.510 37.565 38.000 0.125 0.000 1.037 92 I HN 0.283 nan 8.210 nan 0.000 0.401 93 D N 0.507 120.977 120.400 0.116 0.000 2.133 93 D HA -0.255 4.384 4.640 -0.002 0.000 0.195 93 D C 2.069 178.443 176.300 0.123 0.000 0.997 93 D CA 1.569 55.651 54.000 0.138 0.000 0.840 93 D CB -0.271 40.614 40.800 0.141 0.000 0.947 93 D HN 0.367 nan 8.370 nan 0.000 0.452 94 M N -0.503 119.158 119.600 0.100 0.000 2.132 94 M HA -0.218 4.261 4.480 -0.002 0.000 0.263 94 M C 1.781 178.290 176.300 0.350 0.000 1.065 94 M CA 1.331 56.739 55.300 0.180 0.000 1.122 94 M CB -0.023 32.675 32.600 0.163 0.000 1.365 94 M HN -0.070 nan 8.290 nan 0.000 0.411 95 Y N 1.027 121.440 120.300 0.189 0.000 2.153 95 Y HA -0.140 4.409 4.550 -0.002 0.000 0.289 95 Y C 2.458 178.512 175.900 0.257 0.000 1.127 95 Y CA 1.319 59.601 58.100 0.303 0.000 1.131 95 Y CB -1.517 37.136 38.460 0.322 0.000 0.995 95 Y HN 0.465 nan 8.280 nan 0.000 0.505 96 I N -1.655 119.110 120.570 0.325 0.000 2.361 96 I HA -0.149 4.020 4.170 -0.002 0.000 0.251 96 I C 1.847 178.023 176.117 0.099 0.000 1.133 96 I CA 1.697 63.104 61.300 0.178 0.000 1.413 96 I CB -0.309 37.776 38.000 0.142 0.000 1.073 96 I HN -0.024 nan 8.210 nan 0.000 0.424 97 E N 1.812 122.087 120.200 0.125 0.000 2.106 97 E HA -0.077 4.272 4.350 -0.002 0.000 0.192 97 E C 2.336 179.005 176.600 0.115 0.000 0.984 97 E CA 1.350 57.803 56.400 0.089 0.000 0.806 97 E CB -0.472 29.282 29.700 0.090 0.000 0.750 97 E HN 0.703 nan 8.360 nan 0.000 0.458 98 G N 1.320 110.245 108.800 0.209 0.000 2.418 98 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 98 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 98 G C 1.770 176.749 174.900 0.132 0.000 1.158 98 G CA 0.586 45.844 45.100 0.264 0.000 0.771 98 G HN 0.195 nan 8.290 nan 0.000 0.545 99 I N 1.504 122.168 120.570 0.157 0.000 2.208 99 I HA -0.198 3.970 4.170 -0.002 0.000 0.245 99 I C 3.251 179.296 176.117 -0.120 0.000 1.097 99 I CA 1.093 62.364 61.300 -0.047 0.000 1.363 99 I CB -0.162 37.787 38.000 -0.086 0.000 1.051 99 I HN 0.236 nan 8.210 nan 0.000 0.413 100 A N 0.157 122.931 122.820 -0.076 0.000 1.969 100 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 100 A C 1.932 179.463 177.584 -0.089 0.000 1.169 100 A CA 1.811 53.793 52.037 -0.092 0.000 0.635 100 A CB -0.500 18.450 19.000 -0.084 0.000 0.810 100 A HN 0.342 nan 8.150 nan 0.000 0.445 101 D N -0.504 119.846 120.400 -0.083 0.000 2.117 101 D HA -0.118 4.520 4.640 -0.002 0.000 0.197 101 D C 1.778 177.986 176.300 -0.153 0.000 0.987 101 D CA 1.202 55.163 54.000 -0.065 0.000 0.829 101 D CB -0.241 40.588 40.800 0.048 0.000 0.961 101 D HN 0.385 nan 8.370 nan 0.000 0.460 102 L N 0.418 121.411 121.223 -0.383 0.000 2.209 102 L HA 0.163 4.502 4.340 -0.002 0.000 0.207 102 L C 2.140 178.906 176.870 -0.172 0.000 1.094 102 L CA 1.303 55.913 54.840 -0.383 0.000 0.790 102 L CB -0.544 41.084 42.059 -0.717 0.000 0.932 102 L HN 0.007 nan 8.230 nan 0.000 0.447 103 G N -1.122 107.596 108.800 -0.136 0.000 2.448 103 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.219 103 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.219 103 G C 1.475 176.345 174.900 -0.049 0.000 1.127 103 G CA 0.863 45.930 45.100 -0.055 0.000 0.766 103 G HN 0.431 nan 8.290 nan 0.000 0.552 104 E N 0.236 120.400 120.200 -0.059 0.000 2.072 104 E HA 0.016 4.364 4.350 -0.002 0.000 0.190 104 E C 2.610 179.198 176.600 -0.020 0.000 0.982 104 E CA 0.708 57.083 56.400 -0.042 0.000 0.803 104 E CB -0.269 29.405 29.700 -0.043 0.000 0.755 104 E HN 0.444 nan 8.360 nan 0.000 0.453 105 M N -0.149 119.439 119.600 -0.019 0.000 2.073 105 M HA -0.185 4.294 4.480 -0.002 0.000 0.258 105 M C 2.210 178.513 176.300 0.005 0.000 1.070 105 M CA 1.630 56.931 55.300 0.002 0.000 1.103 105 M CB -0.460 32.145 32.600 0.009 0.000 1.321 105 M HN 0.163 nan 8.290 nan 0.000 0.405 106 I N 0.058 120.621 120.570 -0.012 0.000 2.226 106 I HA -0.272 3.896 4.170 -0.002 0.000 0.245 106 I C 2.468 178.573 176.117 -0.020 0.000 1.100 106 I CA 0.877 62.166 61.300 -0.018 0.000 1.374 106 I CB -0.501 37.488 38.000 -0.018 0.000 1.057 106 I HN 0.282 nan 8.210 nan 0.000 0.413 107 L N 0.868 122.082 121.223 -0.015 0.000 2.042 107 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 107 L C 2.202 179.175 176.870 0.172 0.000 1.076 107 L CA 1.928 56.786 54.840 0.031 0.000 0.749 107 L CB -0.396 41.664 42.059 0.002 0.000 0.893 107 L HN 0.141 nan 8.230 nan 0.000 0.432 108 L N -1.308 119.994 121.223 0.132 0.000 2.240 108 L HA -0.095 4.244 4.340 -0.002 0.000 0.211 108 L C 2.382 179.402 176.870 0.250 0.000 1.106 108 L CA 0.345 55.313 54.840 0.214 0.000 0.793 108 L CB -0.526 41.583 42.059 0.084 0.000 0.927 108 L HN 0.362 nan 8.230 nan 0.000 0.446 109 L N 1.812 123.106 121.223 0.119 0.000 1.978 109 L HA -0.176 4.163 4.340 -0.002 0.000 0.218 109 L C -0.462 176.418 176.870 0.016 0.000 1.075 109 L CA 2.368 57.242 54.840 0.056 0.000 0.767 109 L CB -1.645 40.422 42.059 0.013 0.000 0.890 109 L HN 0.127 nan 8.230 nan 0.000 0.434 110 P HA -0.176 nan 4.420 nan 0.000 0.225 110 P C 1.296 178.406 177.300 -0.317 0.000 1.148 110 P CA 1.617 64.561 63.100 -0.260 0.000 0.779 110 P CB -0.246 31.179 31.700 -0.459 0.000 0.780 111 F N -0.021 119.964 119.950 0.058 0.000 2.746 111 F HA 0.064 4.590 4.527 -0.002 0.000 0.297 111 F C 1.632 177.483 175.800 0.084 0.000 1.113 111 F CA 0.089 58.150 58.000 0.101 0.000 1.367 111 F CB -0.903 38.198 39.000 0.168 0.000 1.111 111 F HN -0.168 nan 8.300 nan 0.000 0.590 112 T N -0.638 114.032 114.554 0.194 0.000 2.898 112 T HA 0.124 4.472 4.350 -0.002 0.000 0.301 112 T C 0.207 174.957 174.700 0.084 0.000 1.049 112 T CA -0.909 61.267 62.100 0.126 0.000 1.095 112 T CB 0.785 69.704 68.868 0.084 0.000 0.976 112 T HN -0.058 nan 8.240 nan 0.000 0.539 113 Q N 2.364 122.206 119.800 0.072 0.000 2.364 113 Q HA 0.126 4.464 4.340 -0.002 0.000 0.267 113 Q C -1.402 174.616 176.000 0.031 0.000 0.999 113 Q CA -1.861 53.972 55.803 0.049 0.000 0.886 113 Q CB 0.694 29.459 28.738 0.045 0.000 1.243 113 Q HN 0.557 nan 8.270 nan 0.000 0.415 114 P HA -0.158 nan 4.420 nan 0.000 0.226 114 P C 0.068 177.375 177.300 0.011 0.000 1.146 114 P CA 1.173 64.279 63.100 0.010 0.000 0.773 114 P CB 0.426 32.129 31.700 0.004 0.000 0.772 115 E N 0.089 120.298 120.200 0.015 0.000 2.299 115 E HA -0.069 4.279 4.350 -0.002 0.000 0.193 115 E C 1.649 178.258 176.600 0.015 0.000 0.998 115 E CA 0.758 57.167 56.400 0.014 0.000 0.851 115 E CB -0.332 29.377 29.700 0.015 0.000 0.795 115 E HN 0.408 nan 8.360 nan 0.000 0.492 116 E N 0.091 120.303 120.200 0.019 0.000 2.476 116 E HA 0.068 4.417 4.350 -0.002 0.000 0.199 116 E C 1.512 178.123 176.600 0.018 0.000 1.021 116 E CA -0.120 56.292 56.400 0.020 0.000 0.907 116 E CB 0.301 30.017 29.700 0.026 0.000 0.974 116 E HN 0.215 nan 8.360 nan 0.000 0.489 117 Q N 0.723 120.533 119.800 0.016 0.000 2.124 117 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 117 Q C 1.069 177.075 176.000 0.010 0.000 0.977 117 Q CA 1.096 56.906 55.803 0.012 0.000 0.850 117 Q CB 0.092 28.834 28.738 0.006 0.000 0.901 117 Q HN 0.277 nan 8.270 nan 0.000 0.429 118 D N 0.443 120.848 120.400 0.009 0.000 2.097 118 D HA -0.093 4.546 4.640 -0.002 0.000 0.197 118 D C 1.738 178.043 176.300 0.009 0.000 0.984 118 D CA 1.280 55.285 54.000 0.008 0.000 0.826 118 D CB -0.130 40.674 40.800 0.007 0.000 0.973 118 D HN 0.210 nan 8.370 nan 0.000 0.460 119 A N 0.568 123.394 122.820 0.010 0.000 1.969 119 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 119 A C 2.089 179.680 177.584 0.013 0.000 1.169 119 A CA 1.415 53.458 52.037 0.011 0.000 0.635 119 A CB -0.242 18.765 19.000 0.011 0.000 0.810 119 A HN 0.033 nan 8.150 nan 0.000 0.445 120 K N -0.734 119.675 120.400 0.015 0.000 2.097 120 K HA 0.007 4.325 4.320 -0.002 0.000 0.205 120 K C 1.784 178.393 176.600 0.014 0.000 1.050 120 K CA 1.045 57.343 56.287 0.018 0.000 0.938 120 K CB -0.359 32.154 32.500 0.023 0.000 0.718 120 K HN 0.426 nan 8.250 nan 0.000 0.442 121 L N 0.088 121.317 121.223 0.011 0.000 2.056 121 L HA -0.038 4.301 4.340 -0.002 0.000 0.207 121 L C 1.977 178.850 176.870 0.006 0.000 1.078 121 L CA 1.788 56.633 54.840 0.008 0.000 0.749 121 L CB -0.582 41.481 42.059 0.006 0.000 0.901 121 L HN 0.155 nan 8.230 nan 0.000 0.433 122 A N -0.708 122.116 122.820 0.007 0.000 1.972 122 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 122 A C 2.207 179.795 177.584 0.006 0.000 1.169 122 A CA 1.875 53.916 52.037 0.006 0.000 0.635 122 A CB -0.890 18.114 19.000 0.007 0.000 0.810 122 A HN 0.455 nan 8.150 nan 0.000 0.446 123 L N -0.202 121.027 121.223 0.010 0.000 2.056 123 L HA -0.059 4.280 4.340 -0.002 0.000 0.207 123 L C 2.245 179.128 176.870 0.021 0.000 1.078 123 L CA 1.558 56.407 54.840 0.015 0.000 0.749 123 L CB -0.359 41.712 42.059 0.020 0.000 0.901 123 L HN 0.437 nan 8.230 nan 0.000 0.433 124 I N -1.278 119.302 120.570 0.017 0.000 2.252 124 I HA -0.311 3.857 4.170 -0.002 0.000 0.245 124 I C 2.431 178.538 176.117 -0.016 0.000 1.102 124 I CA 1.105 62.411 61.300 0.011 0.000 1.385 124 I CB -0.233 37.766 38.000 -0.001 0.000 1.064 124 I HN 0.371 nan 8.210 nan 0.000 0.414 125 Q N 0.211 120.002 119.800 -0.016 0.000 2.016 125 Q HA -0.234 4.105 4.340 -0.002 0.000 0.200 125 Q C 2.297 178.284 176.000 -0.022 0.000 0.978 125 Q CA 1.462 57.249 55.803 -0.026 0.000 0.833 125 Q CB -0.197 28.538 28.738 -0.005 0.000 0.895 125 Q HN 0.369 nan 8.270 nan 0.000 0.427 126 E N 0.929 121.125 120.200 -0.007 0.000 2.058 126 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 126 E C 1.728 178.316 176.600 -0.021 0.000 0.997 126 E CA 1.148 57.544 56.400 -0.007 0.000 0.801 126 E CB 0.173 29.870 29.700 -0.005 0.000 0.746 126 E HN 0.072 nan 8.360 nan 0.000 0.450 127 K N -0.001 120.393 120.400 -0.011 0.000 2.057 127 K HA -0.060 4.259 4.320 -0.002 0.000 0.207 127 K C 2.255 178.855 176.600 0.001 0.000 1.049 127 K CA 1.562 57.837 56.287 -0.020 0.000 0.931 127 K CB -0.800 31.775 32.500 0.125 0.000 0.714 127 K HN 0.212 nan 8.250 nan 0.000 0.440 128 T N 1.162 115.698 114.554 -0.030 0.000 2.777 128 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 128 T C 1.976 176.555 174.700 -0.203 0.000 1.040 128 T CA 1.346 63.286 62.100 -0.266 0.000 1.141 128 T CB 0.007 68.542 68.868 -0.555 0.000 0.868 128 T HN 0.264 nan 8.240 nan 0.000 0.444 129 K N 0.922 121.294 120.400 -0.048 0.000 2.025 129 K HA -0.053 4.266 4.320 -0.002 0.000 0.207 129 K C 2.142 178.837 176.600 0.157 0.000 1.049 129 K CA 1.246 57.607 56.287 0.123 0.000 0.933 129 K CB 0.006 32.560 32.500 0.090 0.000 0.714 129 K HN 0.265 nan 8.250 nan 0.000 0.438 130 N N -0.379 118.349 118.700 0.046 0.000 2.349 130 N HA -0.066 4.673 4.740 -0.002 0.000 0.180 130 N C 1.960 177.447 175.510 -0.038 0.000 1.024 130 N CA 0.615 53.676 53.050 0.019 0.000 0.869 130 N CB 0.137 38.613 38.487 -0.018 0.000 1.022 130 N HN 0.172 nan 8.380 nan 0.000 0.433 131 R N -0.123 120.292 120.500 -0.141 0.000 2.038 131 R HA 0.051 4.389 4.340 -0.002 0.000 0.214 131 R C 1.874 178.011 176.300 -0.273 0.000 1.249 131 R CA 0.496 56.418 56.100 -0.296 0.000 1.025 131 R CB -0.269 29.690 30.300 -0.569 0.000 0.911 131 R HN -0.002 nan 8.270 nan 0.000 0.456 132 Y N 0.106 120.369 120.300 -0.062 0.000 2.109 132 Y HA -0.125 4.424 4.550 -0.002 0.000 0.285 132 Y C 2.219 178.174 175.900 0.092 0.000 1.131 132 Y CA 1.210 59.302 58.100 -0.013 0.000 1.121 132 Y CB -0.692 37.828 38.460 0.100 0.000 0.987 132 Y HN 0.055 nan 8.280 nan 0.000 0.495 133 F N -0.019 119.903 119.950 -0.045 0.000 2.095 133 F HA -0.136 4.390 4.527 -0.003 0.000 0.298 133 F C -0.444 175.089 175.800 -0.446 0.000 1.104 133 F CA 0.896 58.624 58.000 -0.453 0.000 1.232 133 F CB -2.387 35.858 39.000 -1.258 0.000 0.987 133 F HN 0.079 nan 8.300 nan 0.000 0.475 134 P HA -0.124 nan 4.420 nan 0.000 0.218 134 P C 1.514 178.811 177.300 -0.005 0.000 1.148 134 P CA 2.088 65.303 63.100 0.193 0.000 0.822 134 P CB -0.224 31.602 31.700 0.209 0.000 0.784 135 A N -1.468 121.255 122.820 -0.163 0.000 1.930 135 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 135 A C 1.732 179.029 177.584 -0.479 0.000 1.175 135 A CA 1.435 53.248 52.037 -0.372 0.000 0.627 135 A CB -1.577 17.087 19.000 -0.560 0.000 0.815 135 A HN 0.120 nan 8.150 nan 0.000 0.443 136 F N -0.794 119.093 119.950 -0.105 0.000 2.387 136 F HA 0.126 4.651 4.527 -0.003 0.000 0.294 136 F C 2.164 177.879 175.800 -0.142 0.000 1.093 136 F CA 0.974 58.870 58.000 -0.174 0.000 1.420 136 F CB -0.420 38.483 39.000 -0.163 0.000 1.086 136 F HN 0.233 nan 8.300 nan 0.000 0.531 137 E N 1.163 121.398 120.200 0.059 0.000 2.110 137 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 137 E C 2.102 178.712 176.600 0.017 0.000 0.988 137 E CA 1.373 57.818 56.400 0.076 0.000 0.804 137 E CB -0.093 29.772 29.700 0.276 0.000 0.745 137 E HN 0.249 nan 8.360 nan 0.000 0.458 138 K N -0.609 119.780 120.400 -0.018 0.000 2.026 138 K HA -0.118 4.200 4.320 -0.002 0.000 0.208 138 K C 1.970 178.500 176.600 -0.117 0.000 1.048 138 K CA 1.472 57.723 56.287 -0.060 0.000 0.929 138 K CB -0.124 32.328 32.500 -0.078 0.000 0.713 138 K HN 0.035 nan 8.250 nan 0.000 0.439 139 V N 1.501 121.326 119.914 -0.148 0.000 2.343 139 V HA -0.263 3.856 4.120 -0.002 0.000 0.247 139 V C 2.218 178.056 176.094 -0.427 0.000 1.051 139 V CA 1.693 63.878 62.300 -0.192 0.000 1.036 139 V CB -0.372 31.358 31.823 -0.155 0.000 0.654 139 V HN 0.312 nan 8.190 nan 0.000 0.451 140 L N -0.670 120.399 121.223 -0.256 0.000 2.093 140 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 140 L C 2.519 179.243 176.870 -0.244 0.000 1.085 140 L CA 1.402 56.096 54.840 -0.244 0.000 0.755 140 L CB -0.539 41.505 42.059 -0.025 0.000 0.904 140 L HN 0.248 nan 8.230 nan 0.000 0.435 141 K N 0.682 120.989 120.400 -0.154 0.000 1.965 141 K HA -0.198 4.120 4.320 -0.002 0.000 0.214 141 K C 2.292 178.815 176.600 -0.129 0.000 1.046 141 K CA 1.892 58.122 56.287 -0.095 0.000 0.944 141 K CB -0.574 31.895 32.500 -0.052 0.000 0.726 141 K HN 0.305 nan 8.250 nan 0.000 0.441 142 S N 0.569 116.175 115.700 -0.156 0.000 2.444 142 S HA -0.349 4.120 4.470 -0.002 0.000 0.274 142 S C 1.967 176.536 174.600 -0.052 0.000 1.130 142 S CA 2.336 60.469 58.200 -0.112 0.000 1.243 142 S CB -1.276 61.856 63.200 -0.114 0.000 1.166 142 S HN 0.705 nan 8.310 nan 0.000 0.439 143 H N -0.369 118.730 119.070 0.049 0.000 2.592 143 H HA 0.534 5.089 4.556 -0.002 0.000 0.265 143 H C 1.671 177.025 175.328 0.042 0.000 0.955 143 H CA 0.100 56.178 56.048 0.051 0.000 1.175 143 H CB -0.899 28.904 29.762 0.069 0.000 1.433 143 H HN 0.788 nan 8.280 nan 0.000 0.537 144 G N 0.661 109.578 108.800 0.195 0.000 2.212 144 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.267 144 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.267 144 G C -0.015 175.018 174.900 0.222 0.000 1.002 144 G CA 0.689 45.888 45.100 0.165 0.000 0.729 144 G HN 0.643 nan 8.290 nan 0.000 0.517 145 Q N -0.822 119.232 119.800 0.424 0.000 2.199 145 Q HA 0.439 4.778 4.340 -0.002 0.000 0.232 145 Q C 0.309 176.385 176.000 0.126 0.000 0.969 145 Q CA -0.594 55.305 55.803 0.160 0.000 0.925 145 Q CB 0.727 29.419 28.738 -0.078 0.000 1.198 145 Q HN 0.120 nan 8.270 nan 0.000 0.494 146 D N -0.647 119.764 120.400 0.019 0.000 2.349 146 D HA 0.063 4.701 4.640 -0.002 0.000 0.215 146 D C -0.531 175.519 176.300 -0.416 0.000 1.016 146 D CA 0.870 54.763 54.000 -0.178 0.000 0.870 146 D CB 0.322 40.963 40.800 -0.264 0.000 0.917 146 D HN 0.306 nan 8.370 nan 0.000 0.524 147 Y N -0.616 119.710 120.300 0.044 0.000 2.536 147 Y HA 0.300 4.849 4.550 -0.002 0.000 0.347 147 Y C 1.249 177.203 175.900 0.090 0.000 1.000 147 Y CA -0.857 57.272 58.100 0.048 0.000 1.051 147 Y CB 1.576 40.044 38.460 0.014 0.000 1.259 147 Y HN -0.370 nan 8.280 nan 0.000 0.468 148 L N 0.814 122.225 121.223 0.312 0.000 2.046 148 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 148 L C -0.288 176.826 176.870 0.406 0.000 1.077 148 L CA 1.067 56.142 54.840 0.392 0.000 0.747 148 L CB -0.136 42.162 42.059 0.398 0.000 0.896 148 L HN 0.323 nan 8.230 nan 0.000 0.432 149 V N -1.316 118.736 119.914 0.231 0.000 2.733 149 V HA 0.546 4.664 4.120 -0.002 0.000 0.306 149 V C 0.583 176.696 176.094 0.031 0.000 1.084 149 V CA -0.259 62.111 62.300 0.116 0.000 0.905 149 V CB 1.304 33.161 31.823 0.056 0.000 1.010 149 V HN 0.328 nan 8.190 nan 0.000 0.424 150 G N 4.073 112.864 108.800 -0.016 0.000 2.168 150 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.263 150 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.263 150 G C 0.501 175.376 174.900 -0.040 0.000 0.977 150 G CA 0.703 45.784 45.100 -0.032 0.000 0.659 150 G HN 1.549 nan 8.290 nan 0.000 0.533 151 N N -1.055 117.626 118.700 -0.032 0.000 2.725 151 N HA -0.186 4.553 4.740 -0.002 0.000 0.251 151 N C -0.118 175.385 175.510 -0.013 0.000 1.031 151 N CA 2.389 55.453 53.050 0.023 0.000 0.720 151 N CB -0.795 37.692 38.487 -0.000 0.000 0.930 151 N HN 1.278 nan 8.380 nan 0.000 0.543 152 K N -0.294 120.008 120.400 -0.164 0.000 2.639 152 K HA 0.273 4.592 4.320 -0.002 0.000 0.279 152 K C -1.232 174.965 176.600 -0.672 0.000 0.976 152 K CA -0.827 55.173 56.287 -0.478 0.000 0.861 152 K CB 0.457 32.819 32.500 -0.230 0.000 1.436 152 K HN 0.013 nan 8.250 nan 0.000 0.400 153 L N 3.201 123.876 121.223 -0.914 0.000 2.601 153 L HA 0.137 4.476 4.340 -0.002 0.000 0.277 153 L C -0.366 176.387 176.870 -0.195 0.000 1.219 153 L CA 1.212 55.752 54.840 -0.500 0.000 0.915 153 L CB 0.404 42.277 42.059 -0.310 0.000 1.160 153 L HN 0.724 nan 8.230 nan 0.000 0.494 154 S N 4.190 119.842 115.700 -0.079 0.000 2.709 154 S HA 0.561 5.029 4.470 -0.002 0.000 0.302 154 S C 0.914 175.462 174.600 -0.086 0.000 1.127 154 S CA -0.391 57.780 58.200 -0.048 0.000 0.905 154 S CB 1.303 64.504 63.200 0.002 0.000 1.151 154 S HN 0.731 nan 8.310 nan 0.000 0.510 155 R N 0.121 120.536 120.500 -0.142 0.000 2.159 155 R HA -0.010 4.329 4.340 -0.002 0.000 0.237 155 R C 1.977 178.020 176.300 -0.428 0.000 1.131 155 R CA 1.437 57.314 56.100 -0.372 0.000 0.982 155 R CB -1.171 28.930 30.300 -0.332 0.000 0.868 155 R HN 0.646 nan 8.270 nan 0.000 0.453 156 A N 1.819 124.578 122.820 -0.103 0.000 1.972 156 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 156 A C 1.510 179.091 177.584 -0.005 0.000 1.169 156 A CA 1.680 53.739 52.037 0.037 0.000 0.635 156 A CB -0.272 18.832 19.000 0.174 0.000 0.810 156 A HN 0.379 nan 8.150 nan 0.000 0.446 157 D N 0.074 120.472 120.400 -0.003 0.000 2.137 157 D HA -0.083 4.556 4.640 -0.002 0.000 0.202 157 D C 1.943 178.219 176.300 -0.040 0.000 0.970 157 D CA 0.872 54.887 54.000 0.024 0.000 0.837 157 D CB -0.258 40.633 40.800 0.153 0.000 0.981 157 D HN 0.301 nan 8.370 nan 0.000 0.475 158 I N 1.862 122.375 120.570 -0.096 0.000 2.091 158 I HA -0.254 3.915 4.170 -0.002 0.000 0.239 158 I C 2.362 178.373 176.117 -0.176 0.000 1.061 158 I CA 1.523 62.757 61.300 -0.110 0.000 1.317 158 I CB -1.605 36.281 38.000 -0.190 0.000 1.031 158 I HN 0.130 nan 8.210 nan 0.000 0.401 159 H N 0.051 119.048 119.070 -0.120 0.000 2.387 159 H HA -0.119 4.436 4.556 -0.002 0.000 0.299 159 H C 2.161 177.330 175.328 -0.265 0.000 1.090 159 H CA 1.197 57.130 56.048 -0.192 0.000 1.332 159 H CB -0.574 29.110 29.762 -0.130 0.000 1.386 159 H HN 0.205 nan 8.280 nan 0.000 0.516 160 L N 0.552 121.689 121.223 -0.143 0.000 2.005 160 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 160 L C 2.383 179.104 176.870 -0.248 0.000 1.072 160 L CA 1.132 55.815 54.840 -0.262 0.000 0.744 160 L CB -0.770 41.075 42.059 -0.356 0.000 0.895 160 L HN -0.026 nan 8.230 nan 0.000 0.433 161 V N 0.058 119.856 119.914 -0.194 0.000 2.490 161 V HA -0.288 3.831 4.120 -0.002 0.000 0.250 161 V C 2.584 178.520 176.094 -0.263 0.000 1.061 161 V CA 1.828 64.050 62.300 -0.129 0.000 1.064 161 V CB -0.769 31.073 31.823 0.032 0.000 0.670 161 V HN 0.617 nan 8.190 nan 0.000 0.461 162 E N 0.193 119.975 120.200 -0.697 0.000 2.049 162 E HA -0.294 4.055 4.350 -0.002 0.000 0.198 162 E C 2.166 178.176 176.600 -0.984 0.000 1.007 162 E CA 1.842 57.411 56.400 -1.384 0.000 0.809 162 E CB -0.176 28.597 29.700 -1.544 0.000 0.749 162 E HN 0.475 nan 8.360 nan 0.000 0.450 163 L N 0.896 121.787 121.223 -0.554 0.000 2.275 163 L HA -0.086 4.253 4.340 -0.002 0.000 0.215 163 L C 2.080 178.864 176.870 -0.143 0.000 1.119 163 L CA 1.126 55.798 54.840 -0.280 0.000 0.790 163 L CB -0.132 41.842 42.059 -0.141 0.000 0.919 163 L HN 0.226 nan 8.230 nan 0.000 0.443 164 L N -2.106 119.025 121.223 -0.153 0.000 2.093 164 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 164 L C 2.326 179.126 176.870 -0.117 0.000 1.085 164 L CA 1.184 55.979 54.840 -0.075 0.000 0.755 164 L CB -0.677 41.289 42.059 -0.154 0.000 0.904 164 L HN 0.254 nan 8.230 nan 0.000 0.435 165 Y N -0.959 119.216 120.300 -0.208 0.000 2.145 165 Y HA -0.283 4.266 4.550 -0.001 0.000 0.286 165 Y C 2.558 178.464 175.900 0.011 0.000 1.145 165 Y CA 1.728 59.758 58.100 -0.116 0.000 1.148 165 Y CB -0.445 37.933 38.460 -0.137 0.000 0.981 165 Y HN 0.057 nan 8.280 nan 0.000 0.507 166 Y N -1.476 118.912 120.300 0.147 0.000 2.242 166 Y HA -0.183 4.365 4.550 -0.002 0.000 0.291 166 Y C 2.504 178.434 175.900 0.050 0.000 1.137 166 Y CA 0.412 58.562 58.100 0.083 0.000 1.181 166 Y CB -1.397 37.083 38.460 0.033 0.000 0.989 166 Y HN -0.095 nan 8.280 nan 0.000 0.527 167 V N 0.179 120.200 119.914 0.179 0.000 2.407 167 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 167 V C 2.408 178.561 176.094 0.098 0.000 1.055 167 V CA 2.065 64.428 62.300 0.105 0.000 1.049 167 V CB -0.446 31.450 31.823 0.121 0.000 0.662 167 V HN 0.395 nan 8.190 nan 0.000 0.455 168 E N 0.110 120.363 120.200 0.088 0.000 2.077 168 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 168 E C 2.196 178.845 176.600 0.080 0.000 0.989 168 E CA 1.453 57.889 56.400 0.060 0.000 0.800 168 E CB -0.029 29.665 29.700 -0.010 0.000 0.746 168 E HN 0.710 nan 8.360 nan 0.000 0.452 169 E N 0.017 120.289 120.200 0.120 0.000 2.160 169 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 169 E C 2.136 178.783 176.600 0.079 0.000 0.991 169 E CA 0.905 57.375 56.400 0.117 0.000 0.810 169 E CB 0.070 29.869 29.700 0.165 0.000 0.742 169 E HN 0.325 nan 8.360 nan 0.000 0.466 170 L N -0.434 120.832 121.223 0.072 0.000 2.286 170 L HA 0.141 4.480 4.340 -0.002 0.000 0.203 170 L C 0.407 177.300 176.870 0.038 0.000 1.068 170 L CA 0.295 55.163 54.840 0.046 0.000 0.811 170 L CB 0.456 42.537 42.059 0.036 0.000 0.989 170 L HN -0.039 nan 8.230 nan 0.000 0.467 171 D N -1.242 119.184 120.400 0.044 0.000 2.452 171 D HA 0.080 4.719 4.640 -0.002 0.000 0.226 171 D C 0.671 177.006 176.300 0.059 0.000 1.366 171 D CA -0.057 53.969 54.000 0.043 0.000 0.986 171 D CB 1.161 41.981 40.800 0.033 0.000 1.420 171 D HN -0.006 nan 8.370 nan 0.000 0.583 172 S N 1.077 116.810 115.700 0.056 0.000 2.547 172 S HA -0.129 4.340 4.470 -0.002 0.000 0.235 172 S C 1.728 176.374 174.600 0.075 0.000 0.980 172 S CA 0.935 59.171 58.200 0.060 0.000 0.941 172 S CB -0.174 63.051 63.200 0.042 0.000 0.763 172 S HN 0.373 nan 8.310 nan 0.000 0.532 173 S N 1.548 117.295 115.700 0.078 0.000 2.478 173 S HA 0.201 4.670 4.470 -0.002 0.000 0.222 173 S C 1.710 176.398 174.600 0.147 0.000 1.008 173 S CA 0.001 58.255 58.200 0.089 0.000 0.928 173 S CB -0.740 62.499 63.200 0.064 0.000 0.781 173 S HN 0.515 nan 8.310 nan 0.000 0.518 174 L N 0.633 121.958 121.223 0.170 0.000 2.127 174 L HA 0.047 4.386 4.340 -0.002 0.000 0.211 174 L C 2.469 179.670 176.870 0.552 0.000 1.089 174 L CA 1.335 56.325 54.840 0.250 0.000 0.757 174 L CB -0.464 41.644 42.059 0.081 0.000 0.899 174 L HN 0.358 nan 8.230 nan 0.000 0.434 175 I N -0.364 120.511 120.570 0.508 0.000 3.291 175 I HA -0.196 3.973 4.170 -0.002 0.000 0.279 175 I C 2.373 178.709 176.117 0.365 0.000 1.294 175 I CA 0.511 62.102 61.300 0.485 0.000 1.428 175 I CB 0.034 38.149 38.000 0.191 0.000 1.070 175 I HN 0.339 nan 8.210 nan 0.000 0.478 176 S N 0.884 116.732 115.700 0.246 0.000 2.422 176 S HA -0.329 4.140 4.470 -0.002 0.000 0.248 176 S C 1.756 176.345 174.600 -0.018 0.000 1.069 176 S CA 2.016 60.270 58.200 0.089 0.000 1.214 176 S CB -1.342 61.892 63.200 0.058 0.000 1.122 176 S HN 0.610 nan 8.310 nan 0.000 0.432 177 S N 0.468 116.055 115.700 -0.189 0.000 2.763 177 S HA 0.385 4.854 4.470 -0.002 0.000 0.237 177 S C -0.373 173.797 174.600 -0.716 0.000 0.966 177 S CA -0.746 57.190 58.200 -0.440 0.000 1.017 177 S CB -0.915 61.981 63.200 -0.507 0.000 0.780 177 S HN 0.420 nan 8.310 nan 0.000 0.476 178 F N 1.809 121.752 119.950 -0.011 0.000 2.531 178 F HA 0.415 4.942 4.527 -0.000 0.000 0.333 178 F C -1.850 173.893 175.800 -0.095 0.000 1.292 178 F CA -2.425 55.535 58.000 -0.066 0.000 1.184 178 F CB 1.362 40.279 39.000 -0.138 0.000 1.426 178 F HN 0.036 nan 8.300 nan 0.000 0.559 179 P HA -0.149 nan 4.420 nan 0.000 0.220 179 P C 1.500 178.795 177.300 -0.009 0.000 1.148 179 P CA 1.400 64.498 63.100 -0.003 0.000 0.803 179 P CB 0.527 32.215 31.700 -0.020 0.000 0.782 180 L N -1.529 119.697 121.223 0.004 0.000 2.240 180 L HA -0.004 4.335 4.340 -0.002 0.000 0.211 180 L C 2.703 179.541 176.870 -0.054 0.000 1.106 180 L CA 0.662 55.492 54.840 -0.018 0.000 0.793 180 L CB -0.661 41.396 42.059 -0.003 0.000 0.927 180 L HN -0.113 nan 8.230 nan 0.000 0.446 181 L N -0.747 120.430 121.223 -0.077 0.000 2.131 181 L HA -0.089 4.250 4.340 -0.002 0.000 0.206 181 L C 2.647 179.418 176.870 -0.165 0.000 1.087 181 L CA 0.685 55.411 54.840 -0.190 0.000 0.767 181 L CB -0.400 41.414 42.059 -0.409 0.000 0.917 181 L HN 0.167 nan 8.230 nan 0.000 0.441 182 K N 0.546 120.884 120.400 -0.103 0.000 2.032 182 K HA -0.153 4.166 4.320 -0.002 0.000 0.209 182 K C 2.163 178.721 176.600 -0.071 0.000 1.048 182 K CA 1.605 57.845 56.287 -0.078 0.000 0.927 182 K CB -0.308 32.168 32.500 -0.040 0.000 0.712 182 K HN 0.261 nan 8.250 nan 0.000 0.441 183 A N 1.222 124.005 122.820 -0.062 0.000 1.902 183 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 183 A C 2.192 179.730 177.584 -0.077 0.000 1.181 183 A CA 1.184 53.185 52.037 -0.060 0.000 0.623 183 A CB -0.526 18.442 19.000 -0.054 0.000 0.818 183 A HN 0.236 nan 8.150 nan 0.000 0.443 184 L N -0.165 121.002 121.223 -0.094 0.000 2.046 184 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 184 L C 2.300 179.131 176.870 -0.066 0.000 1.077 184 L CA 2.382 57.160 54.840 -0.105 0.000 0.747 184 L CB -0.441 41.552 42.059 -0.109 0.000 0.896 184 L HN 0.411 nan 8.230 nan 0.000 0.432 185 K N -1.249 119.111 120.400 -0.068 0.000 2.009 185 K HA -0.183 4.135 4.320 -0.002 0.000 0.210 185 K C 1.878 178.494 176.600 0.026 0.000 1.049 185 K CA 2.108 58.377 56.287 -0.030 0.000 0.929 185 K CB -0.265 32.168 32.500 -0.111 0.000 0.714 185 K HN 0.418 nan 8.250 nan 0.000 0.440 186 T N 0.608 115.159 114.554 -0.006 0.000 2.720 186 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 186 T C 1.874 176.591 174.700 0.028 0.000 1.037 186 T CA 1.710 63.820 62.100 0.016 0.000 1.144 186 T CB -0.248 68.617 68.868 -0.006 0.000 0.864 186 T HN 0.336 nan 8.240 nan 0.000 0.444 187 R N 0.468 120.966 120.500 -0.004 0.000 2.073 187 R HA -0.046 4.293 4.340 -0.002 0.000 0.234 187 R C 2.250 178.580 176.300 0.050 0.000 1.134 187 R CA 1.316 57.409 56.100 -0.011 0.000 0.952 187 R CB -0.273 29.961 30.300 -0.111 0.000 0.850 187 R HN 0.260 nan 8.270 nan 0.000 0.433 188 I N 0.357 120.971 120.570 0.074 0.000 2.233 188 I HA -0.131 4.038 4.170 -0.002 0.000 0.243 188 I C 2.084 178.296 176.117 0.159 0.000 1.093 188 I CA 1.221 62.604 61.300 0.138 0.000 1.380 188 I CB -1.266 36.826 38.000 0.153 0.000 1.067 188 I HN 0.130 nan 8.210 nan 0.000 0.413 189 S N 0.915 116.725 115.700 0.182 0.000 2.465 189 S HA -0.147 4.322 4.470 -0.002 0.000 0.241 189 S C 1.706 176.379 174.600 0.122 0.000 1.000 189 S CA 1.053 59.373 58.200 0.200 0.000 0.964 189 S CB -0.496 62.862 63.200 0.263 0.000 0.763 189 S HN 0.518 nan 8.310 nan 0.000 0.512 190 N N 0.424 119.181 118.700 0.094 0.000 2.333 190 N HA 0.117 4.855 4.740 -0.002 0.000 0.178 190 N C -0.182 175.364 175.510 0.060 0.000 1.018 190 N CA 0.023 53.113 53.050 0.067 0.000 0.882 190 N CB -0.047 38.472 38.487 0.053 0.000 0.984 190 N HN 0.303 nan 8.380 nan 0.000 0.434 191 L N 2.433 123.701 121.223 0.074 0.000 2.615 191 L HA -0.035 4.303 4.340 -0.002 0.000 0.284 191 L C -1.436 175.458 176.870 0.040 0.000 1.237 191 L CA -0.924 53.954 54.840 0.063 0.000 0.905 191 L CB 0.006 42.112 42.059 0.078 0.000 1.149 191 L HN -0.068 nan 8.230 nan 0.000 0.499 192 P HA -0.217 nan 4.420 nan 0.000 0.217 192 P C 1.456 178.757 177.300 0.001 0.000 1.148 192 P CA 1.734 64.840 63.100 0.011 0.000 0.834 192 P CB 0.011 31.714 31.700 0.005 0.000 0.783 193 T N -4.004 110.547 114.554 -0.004 0.000 2.852 193 T HA -0.039 4.310 4.350 -0.002 0.000 0.256 193 T C 1.825 176.518 174.700 -0.012 0.000 1.038 193 T CA 0.951 63.038 62.100 -0.022 0.000 1.141 193 T CB -1.396 67.442 68.868 -0.049 0.000 0.869 193 T HN -0.110 nan 8.240 nan 0.000 0.439 194 V N 2.327 122.245 119.914 0.007 0.000 2.295 194 V HA -0.171 3.948 4.120 -0.002 0.000 0.246 194 V C 2.772 178.873 176.094 0.012 0.000 1.049 194 V CA 2.047 64.359 62.300 0.020 0.000 1.024 194 V CB -0.899 30.980 31.823 0.094 0.000 0.648 194 V HN 0.514 nan 8.190 nan 0.000 0.447 195 K N 0.776 121.189 120.400 0.022 0.000 2.015 195 K HA -0.328 3.991 4.320 -0.002 0.000 0.216 195 K C 2.343 178.934 176.600 -0.015 0.000 1.052 195 K CA 2.528 58.821 56.287 0.009 0.000 0.937 195 K CB -0.328 32.181 32.500 0.017 0.000 0.719 195 K HN 0.415 nan 8.250 nan 0.000 0.446 196 K N -0.398 119.999 120.400 -0.006 0.000 2.063 196 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 196 K C 2.123 178.713 176.600 -0.015 0.000 1.048 196 K CA 1.700 57.979 56.287 -0.013 0.000 0.928 196 K CB -0.317 32.178 32.500 -0.007 0.000 0.713 196 K HN 0.216 nan 8.250 nan 0.000 0.442 197 F N 1.624 121.463 119.950 -0.185 0.000 2.216 197 F HA -0.084 4.442 4.527 -0.002 0.000 0.300 197 F C 1.452 177.067 175.800 -0.309 0.000 1.085 197 F CA 1.127 58.967 58.000 -0.266 0.000 1.326 197 F CB 0.010 38.787 39.000 -0.373 0.000 1.027 197 F HN -0.013 nan 8.300 nan 0.000 0.497 198 L N -0.039 121.010 121.223 -0.291 0.000 2.650 198 L HA 0.017 4.356 4.340 -0.002 0.000 0.235 198 L C 0.689 177.431 176.870 -0.214 0.000 1.149 198 L CA 0.133 54.776 54.840 -0.329 0.000 0.887 198 L CB -0.620 41.319 42.059 -0.199 0.000 1.021 198 L HN 0.107 nan 8.230 nan 0.000 0.441 199 Q N 0.765 120.456 119.800 -0.182 0.000 2.260 199 Q HA 0.279 4.618 4.340 -0.002 0.000 0.242 199 Q C -2.001 173.918 176.000 -0.135 0.000 0.932 199 Q CA -2.123 53.609 55.803 -0.120 0.000 0.891 199 Q CB 0.741 29.431 28.738 -0.080 0.000 1.222 199 Q HN -0.063 nan 8.270 nan 0.000 0.453 200 P HA -0.107 nan 4.420 nan 0.000 0.266 200 P C 0.325 177.579 177.300 -0.078 0.000 1.193 200 P CA 0.819 63.872 63.100 -0.078 0.000 0.770 200 P CB 0.248 31.918 31.700 -0.049 0.000 0.836 201 G N 1.078 109.836 108.800 -0.070 0.000 2.168 201 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.257 201 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.257 201 G C 0.358 175.221 174.900 -0.061 0.000 0.997 201 G CA 0.500 45.569 45.100 -0.052 0.000 0.708 201 G HN 0.926 nan 8.290 nan 0.000 0.520 202 S N -0.834 114.803 115.700 -0.105 0.000 2.713 202 S HA 0.715 5.184 4.470 -0.002 0.000 0.277 202 S C -0.852 173.709 174.600 -0.065 0.000 1.168 202 S CA -0.608 57.529 58.200 -0.106 0.000 0.994 202 S CB 1.799 64.883 63.200 -0.192 0.000 1.054 202 S HN -0.052 nan 8.310 nan 0.000 0.555 203 P HA 0.089 nan 4.420 nan 0.000 0.234 203 P C 0.260 177.669 177.300 0.182 0.000 1.167 203 P CA 0.255 63.491 63.100 0.226 0.000 0.763 203 P CB -0.028 31.937 31.700 0.442 0.000 0.835 204 R N 1.456 121.792 120.500 -0.274 0.000 2.585 204 R HA 0.048 4.387 4.340 -0.002 0.000 0.275 204 R C -0.001 176.256 176.300 -0.071 0.000 1.018 204 R CA 0.362 56.201 56.100 -0.435 0.000 1.072 204 R CB 0.264 29.915 30.300 -1.082 0.000 0.953 204 R HN -0.163 nan 8.270 nan 0.000 0.419 205 K N 5.856 126.312 120.400 0.093 0.000 2.138 205 K HA 0.388 4.707 4.320 -0.002 0.000 0.263 205 K C -2.299 174.367 176.600 0.109 0.000 0.965 205 K CA -2.250 54.107 56.287 0.117 0.000 0.868 205 K CB 1.532 34.141 32.500 0.182 0.000 1.083 205 K HN 0.544 nan 8.250 nan 0.000 0.443 206 P HA 0.178 nan 4.420 nan 0.000 0.272 206 P C -2.523 174.818 177.300 0.068 0.000 1.240 206 P CA -1.345 61.792 63.100 0.061 0.000 0.791 206 P CB -0.536 31.180 31.700 0.028 0.000 0.978 207 P HA 0.081 nan 4.420 nan 0.000 0.264 207 P C 0.423 177.720 177.300 -0.004 0.000 1.193 207 P CA 0.331 63.447 63.100 0.025 0.000 0.763 207 P CB 0.010 31.731 31.700 0.036 0.000 0.810 208 M N 3.185 122.764 119.600 -0.035 0.000 2.219 208 M HA -0.040 4.439 4.480 -0.002 0.000 0.340 208 M C 0.626 176.882 176.300 -0.073 0.000 1.135 208 M CA 1.214 56.472 55.300 -0.069 0.000 0.976 208 M CB -0.790 31.704 32.600 -0.176 0.000 1.713 208 M HN 0.493 nan 8.290 nan 0.000 0.457 209 D N 1.290 121.652 120.400 -0.063 0.000 2.758 209 D HA 0.348 4.987 4.640 -0.002 0.000 0.279 209 D C 0.309 176.570 176.300 -0.065 0.000 1.111 209 D CA -0.584 53.381 54.000 -0.057 0.000 1.109 209 D CB 0.488 41.268 40.800 -0.033 0.000 1.428 209 D HN 0.353 nan 8.370 nan 0.000 0.586 210 E N -0.448 119.721 120.200 -0.051 0.000 2.150 210 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 210 E C 1.531 178.106 176.600 -0.041 0.000 0.985 210 E CA 1.007 57.377 56.400 -0.049 0.000 0.814 210 E CB -0.141 29.535 29.700 -0.038 0.000 0.752 210 E HN 0.465 nan 8.360 nan 0.000 0.466 211 K N 1.208 121.589 120.400 -0.033 0.000 2.031 211 K HA -0.079 4.239 4.320 -0.002 0.000 0.205 211 K C 2.190 178.778 176.600 -0.021 0.000 1.049 211 K CA 1.648 57.919 56.287 -0.027 0.000 0.939 211 K CB -0.171 32.315 32.500 -0.024 0.000 0.717 211 K HN 0.092 nan 8.250 nan 0.000 0.438 212 S N 0.129 115.820 115.700 -0.016 0.000 2.406 212 S HA -0.083 4.385 4.470 -0.002 0.000 0.228 212 S C 1.881 176.500 174.600 0.031 0.000 1.020 212 S CA 0.719 58.926 58.200 0.012 0.000 0.965 212 S CB -0.458 62.755 63.200 0.022 0.000 0.798 212 S HN 0.155 nan 8.310 nan 0.000 0.488 213 L N 1.910 123.117 121.223 -0.026 0.000 2.081 213 L HA -0.033 4.305 4.340 -0.002 0.000 0.212 213 L C 2.745 179.614 176.870 -0.001 0.000 1.080 213 L CA 1.920 56.734 54.840 -0.043 0.000 0.754 213 L CB -0.960 41.032 42.059 -0.112 0.000 0.893 213 L HN 0.358 nan 8.230 nan 0.000 0.433 214 E N -0.837 119.349 120.200 -0.023 0.000 2.122 214 E HA -0.186 4.163 4.350 -0.002 0.000 0.190 214 E C 2.163 178.740 176.600 -0.038 0.000 0.977 214 E CA 0.804 57.179 56.400 -0.042 0.000 0.820 214 E CB 0.003 29.679 29.700 -0.041 0.000 0.770 214 E HN 0.489 nan 8.360 nan 0.000 0.462 215 E N -0.564 119.628 120.200 -0.013 0.000 2.150 215 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 215 E C 1.600 178.198 176.600 -0.003 0.000 0.985 215 E CA 1.178 57.565 56.400 -0.022 0.000 0.814 215 E CB 0.064 29.752 29.700 -0.020 0.000 0.752 215 E HN 0.137 nan 8.360 nan 0.000 0.466 216 S N 0.335 116.098 115.700 0.104 0.000 2.371 216 S HA -0.043 4.425 4.470 -0.002 0.000 0.224 216 S C 1.814 176.523 174.600 0.181 0.000 1.029 216 S CA 0.710 59.095 58.200 0.307 0.000 0.978 216 S CB -0.103 63.443 63.200 0.577 0.000 0.833 216 S HN 0.269 nan 8.310 nan 0.000 0.466 217 R N 1.311 121.703 120.500 -0.180 0.000 2.120 217 R HA 0.023 4.362 4.340 -0.002 0.000 0.234 217 R C 2.278 178.465 176.300 -0.189 0.000 1.123 217 R CA 0.974 56.761 56.100 -0.520 0.000 0.975 217 R CB -0.132 29.880 30.300 -0.480 0.000 0.866 217 R HN 0.340 nan 8.270 nan 0.000 0.446 218 K N 0.662 120.998 120.400 -0.106 0.000 1.973 218 K HA -0.077 4.241 4.320 -0.002 0.000 0.210 218 K C 2.160 178.710 176.600 -0.084 0.000 1.045 218 K CA 1.298 57.538 56.287 -0.078 0.000 0.937 218 K CB -0.207 32.248 32.500 -0.075 0.000 0.721 218 K HN 0.080 nan 8.250 nan 0.000 0.438 219 I N 0.319 120.790 120.570 -0.166 0.000 2.127 219 I HA -0.275 3.893 4.170 -0.002 0.000 0.241 219 I C 1.770 177.702 176.117 -0.308 0.000 1.075 219 I CA 1.554 62.647 61.300 -0.345 0.000 1.334 219 I CB -0.192 37.415 38.000 -0.656 0.000 1.040 219 I HN 0.067 nan 8.210 nan 0.000 0.405 220 F N 0.719 120.740 119.950 0.118 0.000 2.797 220 F HA 0.214 4.740 4.527 -0.002 0.000 0.302 220 F C 0.650 176.617 175.800 0.279 0.000 1.130 220 F CA -0.141 57.974 58.000 0.191 0.000 1.387 220 F CB -0.383 38.772 39.000 0.258 0.000 1.107 220 F HN -0.053 nan 8.300 nan 0.000 0.577 221 R N 0.765 121.448 120.500 0.304 0.000 3.084 221 R HA -0.219 4.120 4.340 -0.002 0.000 0.258 221 R C -0.941 175.561 176.300 0.336 0.000 0.914 221 R CA 0.799 57.027 56.100 0.213 0.000 0.646 221 R CB -2.606 27.777 30.300 0.139 0.000 1.330 221 R HN 0.538 nan 8.270 nan 0.000 0.465 222 F N 0.000 119.991 119.950 0.068 0.000 2.286 222 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 222 F CA 0.000 58.032 58.000 0.053 0.000 1.383 222 F CB 0.000 39.022 39.000 0.036 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574