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 2i9l_1_E DATA FIRST_RESID 1 DATA SEQUENCE DMVMSQSPSS LAVSAGEKVS MScKSSQTLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYcKQSYNL DATA SEQUENCE WTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER AAGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.813 40.800 0.021 0.000 0.688 2 M N 1.942 121.558 119.600 0.027 0.000 2.264 2 M HA 0.644 5.123 4.480 -0.000 0.000 0.352 2 M C -1.610 174.711 176.300 0.035 0.000 1.173 2 M CA -0.439 54.877 55.300 0.028 0.000 1.075 2 M CB 1.647 34.263 32.600 0.026 0.000 1.621 2 M HN 0.087 nan 8.290 nan 0.000 0.457 3 V N 6.533 126.469 119.914 0.036 0.000 2.569 3 V HA 0.504 4.624 4.120 -0.000 0.000 0.301 3 V C -0.921 175.205 176.094 0.052 0.000 1.044 3 V CA -0.802 61.525 62.300 0.046 0.000 0.874 3 V CB 1.986 33.835 31.823 0.043 0.000 1.002 3 V HN 0.804 nan 8.190 nan 0.000 0.424 4 M N 3.389 123.027 119.600 0.063 0.000 2.180 4 M HA 0.525 5.005 4.480 -0.000 0.000 0.350 4 M C -0.155 176.196 176.300 0.086 0.000 1.125 4 M CA -0.138 55.203 55.300 0.068 0.000 1.031 4 M CB 1.263 33.900 32.600 0.061 0.000 1.623 4 M HN 0.507 nan 8.290 nan 0.000 0.451 5 S N 3.400 119.153 115.700 0.088 0.000 2.640 5 S HA 0.488 4.958 4.470 -0.000 0.000 0.320 5 S C -0.303 174.364 174.600 0.113 0.000 1.097 5 S CA -0.717 57.540 58.200 0.094 0.000 1.092 5 S CB 1.497 64.745 63.200 0.079 0.000 0.988 5 S HN 0.557 nan 8.310 nan 0.000 0.470 6 Q N 1.421 121.296 119.800 0.126 0.000 2.215 6 Q HA 0.748 5.088 4.340 -0.000 0.000 0.256 6 Q C -0.567 175.513 176.000 0.133 0.000 0.972 6 Q CA -0.588 55.307 55.803 0.154 0.000 0.889 6 Q CB 1.857 30.701 28.738 0.177 0.000 1.281 6 Q HN 0.564 nan 8.270 nan 0.000 0.456 7 S N 0.981 116.766 115.700 0.143 0.000 2.548 7 S HA 0.475 4.945 4.470 -0.000 0.000 0.278 7 S C -2.744 171.917 174.600 0.102 0.000 1.150 7 S CA -1.088 57.176 58.200 0.106 0.000 0.907 7 S CB 1.406 64.658 63.200 0.088 0.000 1.108 7 S HN 0.396 nan 8.310 nan 0.000 0.459 8 P HA 0.275 nan 4.420 nan 0.000 0.289 8 P C 0.758 178.102 177.300 0.073 0.000 1.299 8 P CA -0.322 62.817 63.100 0.065 0.000 0.766 8 P CB 0.494 32.223 31.700 0.048 0.000 1.226 9 S N -1.324 114.413 115.700 0.062 0.000 2.414 9 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 9 S C 0.839 175.473 174.600 0.057 0.000 1.022 9 S CA 0.709 58.945 58.200 0.061 0.000 0.958 9 S CB -0.799 62.432 63.200 0.051 0.000 0.797 9 S HN 0.747 nan 8.310 nan 0.000 0.493 10 S N 0.510 116.242 115.700 0.054 0.000 2.552 10 S HA 0.701 5.171 4.470 -0.000 0.000 0.272 10 S C -1.702 172.928 174.600 0.051 0.000 1.150 10 S CA -1.132 57.102 58.200 0.056 0.000 0.849 10 S CB 1.529 64.760 63.200 0.051 0.000 1.113 10 S HN 0.763 nan 8.310 nan 0.000 0.458 11 L N -1.146 120.110 121.223 0.055 0.000 2.505 11 L HA 1.024 5.364 4.340 -0.000 0.000 0.259 11 L C -0.448 176.453 176.870 0.052 0.000 0.952 11 L CA -1.398 53.468 54.840 0.044 0.000 0.840 11 L CB 0.881 42.956 42.059 0.026 0.000 1.358 11 L HN 1.147 nan 8.230 nan 0.000 0.409 12 A N 1.565 124.417 122.820 0.053 0.000 2.317 12 A HA 0.947 5.266 4.320 -0.000 0.000 0.327 12 A C -0.671 176.938 177.584 0.042 0.000 1.178 12 A CA -0.649 51.428 52.037 0.067 0.000 0.817 12 A CB 1.652 20.709 19.000 0.096 0.000 1.189 12 A HN 1.430 nan 8.150 nan 0.000 0.489 13 V N 1.962 121.894 119.914 0.031 0.000 3.012 13 V HA 0.635 4.755 4.120 -0.000 0.000 0.307 13 V C -0.170 175.921 176.094 -0.006 0.000 1.166 13 V CA -0.378 61.924 62.300 0.004 0.000 0.974 13 V CB 2.553 34.364 31.823 -0.020 0.000 1.040 13 V HN 1.023 nan 8.190 nan 0.000 0.428 14 S N 3.144 118.833 115.700 -0.019 0.000 2.652 14 S HA 0.768 5.238 4.470 -0.000 0.000 0.270 14 S C 0.235 174.808 174.600 -0.046 0.000 1.243 14 S CA 0.087 58.265 58.200 -0.036 0.000 0.999 14 S CB 1.528 64.707 63.200 -0.036 0.000 0.973 14 S HN 1.460 nan 8.310 nan 0.000 0.544 15 A N 0.629 123.417 122.820 -0.054 0.000 2.511 15 A HA 0.502 4.822 4.320 -0.000 0.000 0.242 15 A C 1.480 179.032 177.584 -0.052 0.000 1.069 15 A CA 0.452 52.457 52.037 -0.053 0.000 0.763 15 A CB -1.073 17.895 19.000 -0.054 0.000 1.001 15 A HN 1.632 nan 8.150 nan 0.000 0.498 16 G N 1.622 110.387 108.800 -0.059 0.000 2.399 16 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 16 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 16 G C 0.296 175.157 174.900 -0.065 0.000 1.096 16 G CA 0.355 45.420 45.100 -0.058 0.000 0.650 16 G HN 0.867 nan 8.290 nan 0.000 0.512 17 E N 0.810 120.974 120.200 -0.061 0.000 2.435 17 E HA 0.464 4.814 4.350 -0.000 0.000 0.256 17 E C 0.257 176.806 176.600 -0.085 0.000 1.245 17 E CA 0.255 56.618 56.400 -0.062 0.000 0.989 17 E CB 0.488 30.158 29.700 -0.050 0.000 0.983 17 E HN 0.389 nan 8.360 nan 0.000 0.480 18 K N 0.459 120.809 120.400 -0.084 0.000 2.259 18 K HA 0.455 4.775 4.320 -0.000 0.000 0.249 18 K C -1.246 175.290 176.600 -0.106 0.000 0.942 18 K CA -0.688 55.534 56.287 -0.108 0.000 0.816 18 K CB 1.382 33.824 32.500 -0.096 0.000 1.155 18 K HN 0.352 nan 8.250 nan 0.000 0.428 19 V N -1.481 118.348 119.914 -0.140 0.000 3.130 19 V HA 0.767 4.886 4.120 -0.000 0.000 0.310 19 V C -0.931 175.069 176.094 -0.156 0.000 1.158 19 V CA -0.720 61.501 62.300 -0.133 0.000 1.029 19 V CB 1.975 33.713 31.823 -0.142 0.000 1.057 19 V HN 0.682 nan 8.190 nan 0.000 0.436 20 S N 3.049 118.674 115.700 -0.125 0.000 2.543 20 S HA 0.828 5.298 4.470 -0.000 0.000 0.271 20 S C -0.706 173.844 174.600 -0.082 0.000 1.148 20 S CA -0.794 57.332 58.200 -0.124 0.000 0.914 20 S CB 1.597 64.749 63.200 -0.081 0.000 1.096 20 S HN 1.129 nan 8.310 nan 0.000 0.471 21 M N 0.691 120.239 119.600 -0.086 0.000 2.619 21 M HA 0.782 5.262 4.480 -0.000 0.000 0.297 21 M C -0.664 175.718 176.300 0.137 0.000 1.229 21 M CA -0.749 54.565 55.300 0.023 0.000 0.860 21 M CB 2.003 34.623 32.600 0.034 0.000 1.741 21 M HN 0.476 nan 8.290 nan 0.000 0.462 22 S N 0.538 116.363 115.700 0.209 0.000 2.537 22 S HA 0.738 5.208 4.470 -0.000 0.000 0.301 22 S C -1.353 173.452 174.600 0.342 0.000 1.092 22 S CA -0.515 57.846 58.200 0.268 0.000 1.048 22 S CB 1.719 65.015 63.200 0.160 0.000 1.053 22 S HN 0.914 nan 8.310 nan 0.000 0.501 23 c N 4.839 123.663 118.600 0.374 0.000 2.446 23 c HA 0.740 5.310 4.570 -0.000 0.000 0.329 23 c C -1.268 172.988 174.090 0.276 0.000 1.166 23 c CA -0.513 55.974 56.329 0.263 0.000 1.341 23 c CB -0.063 42.507 42.510 0.101 0.000 1.970 23 c HN 1.001 nan 8.230 nan 0.000 0.452 24 K N 4.018 124.530 120.400 0.187 0.000 2.443 24 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 24 K C -0.561 176.116 176.600 0.129 0.000 0.933 24 K CA -0.186 56.197 56.287 0.159 0.000 0.792 24 K CB 2.275 34.832 32.500 0.095 0.000 1.185 24 K HN 0.792 nan 8.250 nan 0.000 0.425 25 S N -0.309 115.474 115.700 0.138 0.000 2.593 25 S HA 0.185 4.655 4.470 -0.000 0.000 0.297 25 S C 0.795 175.425 174.600 0.050 0.000 1.112 25 S CA -0.797 57.458 58.200 0.091 0.000 1.043 25 S CB 1.606 64.868 63.200 0.103 0.000 1.054 25 S HN 0.603 nan 8.310 nan 0.000 0.516 26 S N 0.145 115.865 115.700 0.034 0.000 2.650 26 S HA 0.168 4.637 4.470 -0.000 0.000 0.219 26 S C 0.170 174.770 174.600 0.001 0.000 0.960 26 S CA -0.223 57.988 58.200 0.018 0.000 0.925 26 S CB -0.482 62.730 63.200 0.021 0.000 0.775 26 S HN 0.672 nan 8.310 nan 0.000 0.525 27 Q N 0.718 120.512 119.800 -0.009 0.000 2.391 27 Q HA 0.314 4.654 4.340 -0.000 0.000 0.279 27 Q C -1.034 174.913 176.000 -0.088 0.000 1.028 27 Q CA -0.269 55.505 55.803 -0.049 0.000 0.836 27 Q CB 1.859 30.570 28.738 -0.045 0.000 1.414 27 Q HN 0.280 nan 8.270 nan 0.000 0.397 28 T N 1.079 115.545 114.554 -0.146 0.000 2.901 28 T HA 0.339 4.689 4.350 -0.000 0.000 0.301 28 T C 0.777 175.250 174.700 -0.378 0.000 1.012 28 T CA -0.007 61.989 62.100 -0.174 0.000 1.135 28 T CB 0.061 68.833 68.868 -0.160 0.000 0.936 28 T HN 0.463 nan 8.240 nan 0.000 0.539 29 L N 4.470 125.583 121.223 -0.183 0.000 2.769 29 L HA 0.396 4.736 4.340 -0.000 0.000 0.240 29 L C 0.142 176.991 176.870 -0.034 0.000 1.163 29 L CA -0.432 54.278 54.840 -0.217 0.000 0.962 29 L CB 0.003 42.110 42.059 0.080 0.000 1.258 29 L HN 0.411 nan 8.230 nan 0.000 0.513 30 L N 0.642 121.824 121.223 -0.069 0.000 2.325 30 L HA 0.386 4.726 4.340 -0.000 0.000 0.279 30 L C -0.048 176.858 176.870 0.060 0.000 1.054 30 L CA 0.036 54.913 54.840 0.062 0.000 0.804 30 L CB 1.148 43.233 42.059 0.043 0.000 1.200 30 L HN -0.020 nan 8.230 nan 0.000 0.436 31 N N 2.379 121.183 118.700 0.173 0.000 2.609 31 N HA 0.121 4.860 4.740 -0.000 0.000 0.234 31 N C 0.450 176.014 175.510 0.090 0.000 1.001 31 N CA 0.072 53.224 53.050 0.170 0.000 0.926 31 N CB 1.104 39.754 38.487 0.272 0.000 1.130 31 N HN 0.812 nan 8.380 nan 0.000 0.510 32 S N 3.727 119.459 115.700 0.053 0.000 2.390 32 S HA -0.259 4.211 4.470 -0.000 0.000 0.234 32 S C 1.739 176.354 174.600 0.025 0.000 1.063 32 S CA 1.389 59.606 58.200 0.028 0.000 1.108 32 S CB -0.104 63.106 63.200 0.018 0.000 0.975 32 S HN 0.666 nan 8.310 nan 0.000 0.442 33 R N 0.678 121.195 120.500 0.028 0.000 2.082 33 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 33 R C 2.817 179.124 176.300 0.012 0.000 1.136 33 R CA 1.902 58.012 56.100 0.018 0.000 0.935 33 R CB -1.133 29.177 30.300 0.018 0.000 0.842 33 R HN 0.685 nan 8.270 nan 0.000 0.430 34 T N -2.152 112.414 114.554 0.020 0.000 3.067 34 T HA 0.117 4.467 4.350 -0.000 0.000 0.257 34 T C 0.807 175.493 174.700 -0.022 0.000 1.105 34 T CA -0.096 61.999 62.100 -0.008 0.000 1.104 34 T CB 0.243 69.102 68.868 -0.015 0.000 0.925 34 T HN 0.156 nan 8.240 nan 0.000 0.498 35 R N 0.107 120.612 120.500 0.007 0.000 3.963 35 R HA -0.108 4.231 4.340 -0.000 0.000 0.394 35 R C 0.042 176.338 176.300 -0.006 0.000 1.131 35 R CA 0.973 57.076 56.100 0.005 0.000 1.059 35 R CB -2.067 28.227 30.300 -0.010 0.000 1.614 35 R HN 0.674 nan 8.270 nan 0.000 0.546 36 K N 1.636 122.022 120.400 -0.023 0.000 2.205 36 K HA 0.196 4.516 4.320 -0.000 0.000 0.279 36 K C -0.277 176.346 176.600 0.038 0.000 1.027 36 K CA -0.311 55.906 56.287 -0.115 0.000 0.932 36 K CB 0.651 32.929 32.500 -0.370 0.000 1.032 36 K HN -0.048 nan 8.250 nan 0.000 0.466 37 N N 4.140 122.863 118.700 0.037 0.000 2.501 37 N HA 0.098 4.838 4.740 -0.000 0.000 0.245 37 N C -1.201 174.374 175.510 0.108 0.000 0.974 37 N CA -0.317 52.845 53.050 0.186 0.000 0.941 37 N CB 0.684 39.352 38.487 0.301 0.000 1.122 37 N HN 0.486 nan 8.380 nan 0.000 0.507 38 Y N 2.520 122.864 120.300 0.073 0.000 2.758 38 Y HA 0.162 4.712 4.550 -0.001 0.000 0.351 38 Y C 0.296 176.172 175.900 -0.039 0.000 1.214 38 Y CA -0.143 58.001 58.100 0.074 0.000 1.983 38 Y CB -0.334 38.191 38.460 0.109 0.000 2.062 38 Y HN 0.392 nan 8.280 nan 0.000 0.416 39 L N 0.877 122.079 121.223 -0.035 0.000 2.455 39 L HA 0.947 5.286 4.340 -0.000 0.000 0.264 39 L C -1.114 175.635 176.870 -0.202 0.000 0.968 39 L CA -0.547 54.135 54.840 -0.263 0.000 0.827 39 L CB 1.654 43.247 42.059 -0.777 0.000 1.317 39 L HN 0.177 nan 8.230 nan 0.000 0.407 40 A N 2.960 125.637 122.820 -0.239 0.000 2.485 40 A HA 0.872 5.191 4.320 -0.000 0.000 0.292 40 A C -2.232 175.116 177.584 -0.392 0.000 1.147 40 A CA -0.526 51.385 52.037 -0.210 0.000 0.750 40 A CB 1.067 19.960 19.000 -0.179 0.000 1.331 40 A HN 0.727 nan 8.150 nan 0.000 0.419 41 W N -0.418 120.757 121.300 -0.208 0.000 2.656 41 W HA 0.662 5.321 4.660 -0.001 0.000 0.327 41 W C -1.402 174.990 176.519 -0.210 0.000 1.041 41 W CA 0.118 57.421 57.345 -0.070 0.000 1.229 41 W CB 1.591 31.070 29.460 0.032 0.000 1.397 41 W HN 0.579 nan 8.180 nan 0.000 0.479 42 Y N 1.600 122.174 120.300 0.457 0.000 2.446 42 Y HA 0.365 4.915 4.550 -0.000 0.000 0.345 42 Y C 0.038 176.103 175.900 0.274 0.000 0.984 42 Y CA -1.268 57.027 58.100 0.325 0.000 1.058 42 Y CB 2.134 40.787 38.460 0.321 0.000 1.220 42 Y HN 0.290 nan 8.280 nan 0.000 0.455 43 Q N 3.000 122.950 119.800 0.250 0.000 2.316 43 Q HA 0.379 4.719 4.340 -0.000 0.000 0.264 43 Q C -1.451 174.525 176.000 -0.040 0.000 0.987 43 Q CA -0.836 54.912 55.803 -0.092 0.000 0.852 43 Q CB 1.716 30.355 28.738 -0.165 0.000 1.287 43 Q HN 0.807 nan 8.270 nan 0.000 0.448 44 Q N 4.009 123.739 119.800 -0.117 0.000 2.397 44 Q HA 0.297 4.637 4.340 -0.000 0.000 0.260 44 Q C -1.378 174.582 176.000 -0.068 0.000 1.002 44 Q CA -0.439 55.351 55.803 -0.021 0.000 0.716 44 Q CB 1.172 29.975 28.738 0.109 0.000 1.258 44 Q HN 0.520 nan 8.270 nan 0.000 0.477 45 K N 4.046 124.410 120.400 -0.060 0.000 2.237 45 K HA 0.283 4.602 4.320 -0.000 0.000 0.270 45 K C -2.232 174.359 176.600 -0.015 0.000 1.015 45 K CA -1.582 54.681 56.287 -0.040 0.000 0.949 45 K CB 0.428 32.913 32.500 -0.025 0.000 0.976 45 K HN 0.466 nan 8.250 nan 0.000 0.472 46 P HA -0.178 nan 4.420 nan 0.000 0.261 46 P C 0.494 177.795 177.300 0.003 0.000 1.158 46 P CA 0.951 64.056 63.100 0.009 0.000 0.758 46 P CB 0.207 31.919 31.700 0.019 0.000 0.763 47 G N 1.705 110.507 108.800 0.004 0.000 2.203 47 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.263 47 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.263 47 G C 0.051 174.944 174.900 -0.012 0.000 1.012 47 G CA 0.243 45.341 45.100 -0.003 0.000 0.749 47 G HN 0.665 nan 8.290 nan 0.000 0.512 48 Q N -1.011 118.780 119.800 -0.015 0.000 2.633 48 Q HA 0.675 5.015 4.340 -0.000 0.000 0.292 48 Q C -0.154 175.827 176.000 -0.031 0.000 1.089 48 Q CA -0.706 55.084 55.803 -0.021 0.000 0.811 48 Q CB 1.535 30.262 28.738 -0.018 0.000 1.472 48 Q HN 0.200 nan 8.270 nan 0.000 0.464 49 S N 1.182 116.861 115.700 -0.035 0.000 2.632 49 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 49 S C -2.355 172.220 174.600 -0.041 0.000 1.260 49 S CA -0.967 57.202 58.200 -0.052 0.000 1.010 49 S CB 0.669 63.838 63.200 -0.051 0.000 0.965 49 S HN 0.283 nan 8.310 nan 0.000 0.534 50 P HA 0.251 nan 4.420 nan 0.000 0.275 50 P C -0.855 176.475 177.300 0.049 0.000 1.227 50 P CA -0.261 62.826 63.100 -0.022 0.000 0.781 50 P CB 0.444 32.052 31.700 -0.153 0.000 0.906 51 K N 2.884 123.364 120.400 0.133 0.000 2.270 51 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 51 K C -0.961 175.818 176.600 0.298 0.000 0.936 51 K CA -0.998 55.379 56.287 0.151 0.000 0.809 51 K CB 0.921 33.450 32.500 0.048 0.000 1.131 51 K HN 0.255 nan 8.250 nan 0.000 0.427 52 L N 5.832 127.213 121.223 0.263 0.000 2.361 52 L HA 0.150 4.490 4.340 -0.000 0.000 0.278 52 L C 0.066 176.932 176.870 -0.008 0.000 1.113 52 L CA 0.486 55.389 54.840 0.105 0.000 0.849 52 L CB 0.439 42.549 42.059 0.086 0.000 1.155 52 L HN 0.862 nan 8.230 nan 0.000 0.452 53 L N 4.831 126.020 121.223 -0.056 0.000 2.356 53 L HA 0.299 4.638 4.340 -0.000 0.000 0.193 53 L C -0.072 176.788 176.870 -0.016 0.000 1.087 53 L CA 0.125 54.929 54.840 -0.060 0.000 0.817 53 L CB 0.269 42.294 42.059 -0.057 0.000 1.035 53 L HN 0.455 nan 8.230 nan 0.000 0.482 54 I N -0.349 120.244 120.570 0.039 0.000 2.545 54 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 54 I C -0.975 175.174 176.117 0.053 0.000 1.040 54 I CA -0.655 60.670 61.300 0.042 0.000 1.068 54 I CB 1.520 39.614 38.000 0.158 0.000 1.251 54 I HN 0.033 nan 8.210 nan 0.000 0.424 55 Y N 1.999 122.218 120.300 -0.134 0.000 2.570 55 Y HA 0.666 5.216 4.550 -0.000 0.000 0.345 55 Y C -0.818 175.051 175.900 -0.050 0.000 1.014 55 Y CA -1.576 56.400 58.100 -0.207 0.000 1.063 55 Y CB 0.882 39.069 38.460 -0.454 0.000 1.272 55 Y HN 0.573 nan 8.280 nan 0.000 0.477 56 W N 1.214 122.541 121.300 0.045 0.000 4.706 56 W HA -0.223 4.437 4.660 0.000 0.000 0.366 56 W C 1.134 177.617 176.519 -0.061 0.000 1.382 56 W CA 1.877 59.186 57.345 -0.059 0.000 0.832 56 W CB -2.085 27.333 29.460 -0.070 0.000 2.504 56 W HN 1.614 nan 8.180 nan 0.000 1.403 57 A N -2.239 120.668 122.820 0.144 0.000 4.411 57 A HA -0.399 3.921 4.320 -0.000 0.000 0.252 57 A C 1.755 179.464 177.584 0.208 0.000 0.659 57 A CA 4.139 56.263 52.037 0.146 0.000 1.147 57 A CB -1.879 17.251 19.000 0.217 0.000 1.142 57 A HN 1.640 nan 8.150 nan 0.000 0.682 58 S N -3.661 112.113 115.700 0.123 0.000 2.733 58 S HA 0.350 4.820 4.470 -0.000 0.000 0.270 58 S C 0.256 174.828 174.600 -0.047 0.000 1.062 58 S CA 0.930 59.171 58.200 0.067 0.000 1.256 58 S CB -0.027 63.224 63.200 0.086 0.000 1.187 58 S HN 0.843 nan 8.310 nan 0.000 0.666 59 T N 3.448 117.890 114.554 -0.187 0.000 2.761 59 T HA 0.449 4.799 4.350 -0.000 0.000 0.296 59 T C -0.124 174.258 174.700 -0.531 0.000 0.934 59 T CA -0.146 61.699 62.100 -0.425 0.000 1.091 59 T CB 0.839 69.249 68.868 -0.765 0.000 0.896 59 T HN 0.273 nan 8.240 nan 0.000 0.515 60 R N 2.487 122.822 120.500 -0.275 0.000 2.491 60 R HA 0.205 4.545 4.340 -0.000 0.000 0.283 60 R C 0.233 176.483 176.300 -0.084 0.000 1.072 60 R CA -0.367 55.649 56.100 -0.140 0.000 1.048 60 R CB 0.378 30.647 30.300 -0.052 0.000 0.983 60 R HN 0.551 nan 8.270 nan 0.000 0.450 61 E N 2.126 122.346 120.200 0.033 0.000 2.366 61 E HA 0.087 4.437 4.350 -0.000 0.000 0.266 61 E C -0.751 175.883 176.600 0.058 0.000 1.051 61 E CA -0.001 56.494 56.400 0.158 0.000 0.884 61 E CB 1.074 30.838 29.700 0.107 0.000 1.006 61 E HN 0.492 nan 8.360 nan 0.000 0.417 62 S N 2.787 118.519 115.700 0.053 0.000 2.593 62 S HA 0.279 4.749 4.470 -0.000 0.000 0.300 62 S C 1.054 175.658 174.600 0.007 0.000 1.267 62 S CA 1.233 59.446 58.200 0.021 0.000 1.065 62 S CB -0.617 62.587 63.200 0.008 0.000 0.807 62 S HN 1.102 nan 8.310 nan 0.000 0.499 63 G N 2.785 111.589 108.800 0.008 0.000 2.179 63 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 63 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 63 G C 0.048 174.949 174.900 0.002 0.000 0.977 63 G CA 0.127 45.230 45.100 0.005 0.000 0.641 63 G HN 1.026 nan 8.290 nan 0.000 0.533 64 V N 3.412 123.325 119.914 -0.003 0.000 2.406 64 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 64 V C -0.879 175.247 176.094 0.054 0.000 1.043 64 V CA -1.413 60.876 62.300 -0.019 0.000 0.915 64 V CB 1.267 33.045 31.823 -0.075 0.000 0.988 64 V HN 0.287 nan 8.190 nan 0.000 0.466 65 P HA -0.006 nan 4.420 nan 0.000 0.266 65 P C 0.236 177.651 177.300 0.192 0.000 1.186 65 P CA 0.040 63.239 63.100 0.164 0.000 0.767 65 P CB 0.683 32.516 31.700 0.223 0.000 0.820 66 D N 2.634 123.094 120.400 0.101 0.000 2.378 66 D HA -0.130 4.509 4.640 -0.000 0.000 0.227 66 D C 1.303 177.624 176.300 0.035 0.000 1.012 66 D CA 0.388 54.428 54.000 0.067 0.000 0.905 66 D CB -0.276 40.541 40.800 0.027 0.000 0.895 66 D HN 0.541 nan 8.370 nan 0.000 0.532 67 R N -0.231 120.277 120.500 0.013 0.000 2.276 67 R HA 0.068 4.408 4.340 -0.000 0.000 0.203 67 R C 0.064 176.200 176.300 -0.272 0.000 1.017 67 R CA 0.056 56.069 56.100 -0.144 0.000 1.010 67 R CB -0.477 29.691 30.300 -0.220 0.000 0.900 67 R HN -0.033 nan 8.270 nan 0.000 0.469 68 F N 1.534 121.440 119.950 -0.074 0.000 2.411 68 F HA 0.333 4.860 4.527 -0.001 0.000 0.350 68 F C 0.017 175.746 175.800 -0.119 0.000 1.114 68 F CA -0.229 57.704 58.000 -0.112 0.000 1.135 68 F CB 1.989 40.941 39.000 -0.081 0.000 1.120 68 F HN -0.160 nan 8.300 nan 0.000 0.495 69 T N 2.125 116.666 114.554 -0.021 0.000 2.879 69 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 69 T C -0.066 174.575 174.700 -0.098 0.000 0.993 69 T CA -0.927 61.144 62.100 -0.048 0.000 0.975 69 T CB 1.583 70.413 68.868 -0.063 0.000 0.981 69 T HN 0.788 nan 8.240 nan 0.000 0.439 70 G N 1.764 110.538 108.800 -0.043 0.000 2.335 70 G HA2 0.608 4.568 3.960 -0.000 0.000 0.316 70 G HA3 0.608 4.568 3.960 -0.000 0.000 0.316 70 G C -0.281 174.677 174.900 0.096 0.000 1.129 70 G CA -0.531 44.574 45.100 0.008 0.000 0.899 70 G HN 0.868 nan 8.290 nan 0.000 0.448 71 S N 0.719 116.516 115.700 0.162 0.000 2.685 71 S HA 0.968 5.438 4.470 -0.000 0.000 0.282 71 S C 0.066 174.839 174.600 0.288 0.000 1.159 71 S CA -0.091 58.212 58.200 0.172 0.000 0.833 71 S CB 1.788 65.035 63.200 0.079 0.000 1.151 71 S HN 2.478 nan 8.310 nan 0.000 0.485 72 G N -0.248 108.657 108.800 0.174 0.000 2.541 72 G HA2 0.403 4.363 3.960 -0.000 0.000 0.686 72 G HA3 0.403 4.363 3.960 -0.000 0.000 0.686 72 G C -0.510 174.370 174.900 -0.034 0.000 1.286 72 G CA -0.103 45.020 45.100 0.038 0.000 0.894 72 G HN 1.919 nan 8.290 nan 0.000 0.575 73 S N -1.611 113.799 115.700 -0.483 0.000 2.595 73 S HA 0.778 5.248 4.470 -0.000 0.000 0.270 73 S C 1.268 175.554 174.600 -0.523 0.000 1.145 73 S CA 1.261 59.275 58.200 -0.311 0.000 0.825 73 S CB 0.881 64.039 63.200 -0.071 0.000 1.107 73 S HN 3.006 nan 8.310 nan 0.000 0.461 74 G N 1.936 110.632 108.800 -0.175 0.000 5.059 74 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.336 74 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.336 74 G C 0.844 175.666 174.900 -0.131 0.000 1.364 74 G CA 1.853 46.877 45.100 -0.127 0.000 1.020 74 G HN 2.116 nan 8.290 nan 0.000 0.807 75 T N -2.797 111.577 114.554 -0.299 0.000 3.253 75 T HA 0.495 4.845 4.350 -0.000 0.000 0.299 75 T C -0.416 174.143 174.700 -0.235 0.000 0.927 75 T CA 0.933 62.954 62.100 -0.131 0.000 0.926 75 T CB 0.903 69.742 68.868 -0.048 0.000 1.183 75 T HN 0.398 nan 8.240 nan 0.000 0.557 76 D N 0.888 120.927 120.400 -0.601 0.000 2.505 76 D HA 0.626 5.266 4.640 -0.000 0.000 0.250 76 D C -1.322 174.630 176.300 -0.579 0.000 1.164 76 D CA -0.208 53.569 54.000 -0.371 0.000 0.870 76 D CB 1.035 41.718 40.800 -0.195 0.000 1.160 76 D HN 0.252 nan 8.370 nan 0.000 0.549 77 F N 0.415 120.442 119.950 0.129 0.000 2.561 77 F HA 0.693 5.220 4.527 -0.000 0.000 0.321 77 F C 0.490 176.470 175.800 0.301 0.000 1.065 77 F CA -0.742 57.387 58.000 0.215 0.000 0.934 77 F CB 2.360 41.513 39.000 0.255 0.000 1.215 77 F HN -0.070 nan 8.300 nan 0.000 0.471 78 T N 2.779 117.617 114.554 0.472 0.000 2.916 78 T HA 0.513 4.863 4.350 -0.000 0.000 0.298 78 T C -1.660 173.044 174.700 0.008 0.000 1.031 78 T CA -0.472 61.783 62.100 0.259 0.000 0.993 78 T CB 1.775 70.703 68.868 0.100 0.000 1.045 78 T HN 0.448 nan 8.240 nan 0.000 0.454 79 L N 3.187 124.161 121.223 -0.414 0.000 2.317 79 L HA 0.793 5.133 4.340 -0.000 0.000 0.281 79 L C -0.590 175.998 176.870 -0.470 0.000 1.024 79 L CA 0.261 54.578 54.840 -0.872 0.000 0.810 79 L CB 1.543 42.489 42.059 -1.853 0.000 1.240 79 L HN 0.653 nan 8.230 nan 0.000 0.427 80 T N 6.233 120.575 114.554 -0.354 0.000 2.928 80 T HA 0.551 4.901 4.350 -0.000 0.000 0.296 80 T C -0.403 174.114 174.700 -0.306 0.000 1.000 80 T CA -0.146 61.791 62.100 -0.272 0.000 0.989 80 T CB 0.899 69.660 68.868 -0.179 0.000 1.005 80 T HN 0.424 nan 8.240 nan 0.000 0.442 81 I N 3.084 123.432 120.570 -0.369 0.000 2.307 81 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 81 I C 1.777 177.688 176.117 -0.344 0.000 1.021 81 I CA -0.532 60.462 61.300 -0.510 0.000 1.224 81 I CB 1.520 39.156 38.000 -0.607 0.000 1.376 81 I HN 0.795 nan 8.210 nan 0.000 0.470 82 S N 4.134 119.653 115.700 -0.301 0.000 2.359 82 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 82 S C 0.913 175.409 174.600 -0.173 0.000 1.039 82 S CA 1.198 59.280 58.200 -0.196 0.000 1.042 82 S CB -0.239 62.868 63.200 -0.155 0.000 0.915 82 S HN 0.713 nan 8.310 nan 0.000 0.439 83 S N 1.007 116.591 115.700 -0.193 0.000 2.383 83 S HA 0.549 5.019 4.470 -0.000 0.000 0.196 83 S C -0.563 173.941 174.600 -0.159 0.000 1.364 83 S CA -0.574 57.539 58.200 -0.145 0.000 1.212 83 S CB 0.555 63.693 63.200 -0.104 0.000 1.171 83 S HN 0.699 nan 8.310 nan 0.000 0.456 84 V N 2.997 122.810 119.914 -0.168 0.000 3.083 84 V HA 0.150 4.270 4.120 -0.000 0.000 0.303 84 V C -0.320 175.724 176.094 -0.083 0.000 1.151 84 V CA 1.093 63.307 62.300 -0.144 0.000 1.275 84 V CB 0.604 32.359 31.823 -0.114 0.000 0.950 84 V HN 0.927 nan 8.190 nan 0.000 0.506 85 Q N 4.072 123.844 119.800 -0.047 0.000 2.451 85 Q HA 0.634 4.974 4.340 -0.000 0.000 0.281 85 Q C 0.891 176.891 176.000 -0.000 0.000 1.099 85 Q CA -0.382 55.408 55.803 -0.021 0.000 0.806 85 Q CB 1.975 30.710 28.738 -0.005 0.000 1.419 85 Q HN 0.845 nan 8.270 nan 0.000 0.427 86 A N 1.417 124.230 122.820 -0.013 0.000 1.903 86 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 86 A C 1.753 179.344 177.584 0.013 0.000 1.191 86 A CA 2.460 54.488 52.037 -0.015 0.000 0.638 86 A CB -0.822 18.157 19.000 -0.035 0.000 0.823 86 A HN 0.914 nan 8.150 nan 0.000 0.451 87 E N -0.367 119.848 120.200 0.025 0.000 2.396 87 E HA -0.184 4.166 4.350 -0.000 0.000 0.200 87 E C 0.424 177.081 176.600 0.094 0.000 1.023 87 E CA 1.230 57.657 56.400 0.046 0.000 0.857 87 E CB -0.323 29.405 29.700 0.047 0.000 0.775 87 E HN 0.512 nan 8.360 nan 0.000 0.525 88 D N 0.645 121.119 120.400 0.124 0.000 2.349 88 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 88 D C 0.362 176.801 176.300 0.233 0.000 1.029 88 D CA -0.008 54.132 54.000 0.233 0.000 0.879 88 D CB -0.044 40.892 40.800 0.226 0.000 0.906 88 D HN 0.238 nan 8.370 nan 0.000 0.528 89 L N 0.930 122.230 121.223 0.128 0.000 2.584 89 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 89 L C -0.138 176.780 176.870 0.081 0.000 1.195 89 L CA 0.405 55.309 54.840 0.106 0.000 0.920 89 L CB -0.064 42.024 42.059 0.048 0.000 1.173 89 L HN 0.029 nan 8.230 nan 0.000 0.489 90 A N 3.593 126.463 122.820 0.084 0.000 2.415 90 A HA 0.588 4.908 4.320 -0.000 0.000 0.294 90 A C -1.606 175.911 177.584 -0.111 0.000 1.019 90 A CA -0.437 51.554 52.037 -0.076 0.000 0.603 90 A CB 0.404 19.247 19.000 -0.262 0.000 1.382 90 A HN 0.443 nan 8.150 nan 0.000 0.483 91 V N 0.751 120.531 119.914 -0.224 0.000 2.435 91 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 91 V C -1.297 174.534 176.094 -0.438 0.000 1.030 91 V CA -0.205 61.955 62.300 -0.233 0.000 0.881 91 V CB 1.107 32.769 31.823 -0.268 0.000 0.983 91 V HN 0.669 nan 8.190 nan 0.000 0.445 92 Y N 4.108 124.318 120.300 -0.151 0.000 2.331 92 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 92 Y C -0.448 175.439 175.900 -0.021 0.000 0.992 92 Y CA -0.571 57.558 58.100 0.049 0.000 1.121 92 Y CB 1.252 39.833 38.460 0.202 0.000 1.184 92 Y HN 0.517 nan 8.280 nan 0.000 0.469 93 Y N 1.934 122.507 120.300 0.455 0.000 2.377 93 Y HA 0.530 5.080 4.550 -0.000 0.000 0.339 93 Y C 0.076 176.169 175.900 0.322 0.000 1.011 93 Y CA -1.462 56.863 58.100 0.375 0.000 1.093 93 Y CB 1.348 40.005 38.460 0.328 0.000 1.201 93 Y HN 0.706 nan 8.280 nan 0.000 0.455 94 c N 2.428 121.124 118.600 0.161 0.000 2.355 94 c HA 0.829 5.399 4.570 -0.000 0.000 0.332 94 c C -0.611 173.430 174.090 -0.083 0.000 1.255 94 c CA -1.172 54.925 56.329 -0.386 0.000 1.792 94 c CB 0.760 42.628 42.510 -1.070 0.000 2.300 94 c HN 0.924 nan 8.230 nan 0.000 0.515 95 K N 2.629 122.939 120.400 -0.149 0.000 2.443 95 K HA 0.495 4.815 4.320 -0.000 0.000 0.252 95 K C -0.798 175.695 176.600 -0.179 0.000 0.933 95 K CA -0.065 56.110 56.287 -0.187 0.000 0.792 95 K CB 1.803 34.149 32.500 -0.258 0.000 1.185 95 K HN 0.968 nan 8.250 nan 0.000 0.425 96 Q N 1.141 120.847 119.800 -0.157 0.000 2.222 96 Q HA 0.321 4.661 4.340 -0.000 0.000 0.252 96 Q C -0.262 175.678 176.000 -0.099 0.000 0.926 96 Q CA -0.321 55.417 55.803 -0.109 0.000 0.899 96 Q CB 1.789 30.478 28.738 -0.081 0.000 1.250 96 Q HN 0.505 nan 8.270 nan 0.000 0.441 97 S N 0.546 116.193 115.700 -0.088 0.000 2.819 97 S HA 0.096 4.566 4.470 -0.000 0.000 0.249 97 S C 0.517 174.890 174.600 -0.378 0.000 1.030 97 S CA -0.418 57.544 58.200 -0.396 0.000 1.052 97 S CB -0.441 62.736 63.200 -0.039 0.000 1.017 97 S HN 0.643 nan 8.310 nan 0.000 0.576 98 Y N 3.324 123.438 120.300 -0.310 0.000 2.092 98 Y HA 0.188 4.738 4.550 -0.001 0.000 0.282 98 Y C 0.805 176.430 175.900 -0.458 0.000 1.126 98 Y CA 1.804 59.642 58.100 -0.437 0.000 1.111 98 Y CB -0.210 38.080 38.460 -0.284 0.000 0.987 98 Y HN 0.460 nan 8.280 nan 0.000 0.489 99 N N 1.414 119.975 118.700 -0.232 0.000 2.707 99 N HA 0.273 5.013 4.740 -0.000 0.000 0.235 99 N C -0.772 174.575 175.510 -0.272 0.000 1.028 99 N CA 0.077 52.966 53.050 -0.269 0.000 0.906 99 N CB -0.098 38.370 38.487 -0.031 0.000 1.131 99 N HN 0.596 nan 8.380 nan 0.000 0.509 100 L N -0.335 120.615 121.223 -0.455 0.000 7.312 100 L HA -0.318 4.022 4.340 -0.000 0.000 0.053 100 L C -0.596 175.955 176.870 -0.532 0.000 1.661 100 L CA 0.927 55.544 54.840 -0.371 0.000 1.520 100 L CB -0.587 41.476 42.059 0.007 0.000 2.860 100 L HN 0.519 nan 8.230 nan 0.000 1.142 101 W N -0.854 120.415 121.300 -0.052 0.000 3.138 101 W HA 0.591 5.251 4.660 -0.000 0.000 0.331 101 W C -0.759 175.674 176.519 -0.142 0.000 1.166 101 W CA -0.248 57.029 57.345 -0.115 0.000 1.212 101 W CB 2.095 31.468 29.460 -0.143 0.000 1.399 101 W HN 0.298 nan 8.180 nan 0.000 0.514 102 T N 2.331 116.870 114.554 -0.026 0.000 2.993 102 T HA 0.477 4.826 4.350 -0.000 0.000 0.312 102 T C -1.082 173.520 174.700 -0.162 0.000 1.115 102 T CA -0.455 61.621 62.100 -0.041 0.000 1.027 102 T CB 1.472 70.353 68.868 0.022 0.000 1.116 102 T HN 0.044 nan 8.240 nan 0.000 0.464 103 F N 1.051 121.042 119.950 0.070 0.000 2.425 103 F HA 0.682 5.209 4.527 -0.000 0.000 0.331 103 F C 1.279 177.134 175.800 0.091 0.000 1.085 103 F CA -0.463 57.578 58.000 0.068 0.000 1.028 103 F CB 1.210 40.205 39.000 -0.008 0.000 1.177 103 F HN 0.732 nan 8.300 nan 0.000 0.487 104 G N 0.201 109.200 108.800 0.332 0.000 2.563 104 G HA2 0.381 4.341 3.960 -0.000 0.000 0.283 104 G HA3 0.381 4.341 3.960 -0.000 0.000 0.283 104 G C 0.981 176.077 174.900 0.328 0.000 1.309 104 G CA -0.286 44.964 45.100 0.251 0.000 1.022 104 G HN 0.891 nan 8.290 nan 0.000 0.501 105 G N -1.573 107.374 108.800 0.244 0.000 2.572 105 G HA2 0.455 4.415 3.960 -0.000 0.000 0.216 105 G HA3 0.455 4.415 3.960 -0.000 0.000 0.216 105 G C 1.014 176.069 174.900 0.259 0.000 1.133 105 G CA 0.998 46.242 45.100 0.239 0.000 0.791 105 G HN 1.987 nan 8.290 nan 0.000 0.538 106 G N -1.693 107.223 108.800 0.193 0.000 2.712 106 G HA2 0.089 4.049 3.960 -0.000 0.000 0.686 106 G HA3 0.089 4.049 3.960 -0.000 0.000 0.686 106 G C -0.525 174.362 174.900 -0.020 0.000 1.321 106 G CA -0.322 44.710 45.100 -0.112 0.000 0.813 106 G HN 0.628 nan 8.290 nan 0.000 0.599 107 T N 1.744 116.300 114.554 0.003 0.000 2.815 107 T HA 0.482 4.832 4.350 -0.000 0.000 0.289 107 T C 0.324 175.076 174.700 0.087 0.000 1.000 107 T CA -0.551 61.600 62.100 0.085 0.000 0.958 107 T CB 1.435 70.395 68.868 0.152 0.000 0.944 107 T HN 0.710 nan 8.240 nan 0.000 0.442 108 K N 4.245 124.680 120.400 0.058 0.000 2.312 108 K HA 0.359 4.678 4.320 -0.000 0.000 0.287 108 K C -0.574 176.096 176.600 0.117 0.000 1.062 108 K CA -0.520 55.809 56.287 0.070 0.000 0.934 108 K CB 0.491 33.019 32.500 0.046 0.000 1.027 108 K HN 0.521 nan 8.250 nan 0.000 0.478 109 L N 5.254 126.583 121.223 0.175 0.000 2.257 109 L HA 0.265 4.605 4.340 -0.000 0.000 0.290 109 L C -0.488 176.460 176.870 0.131 0.000 1.044 109 L CA -0.278 54.662 54.840 0.167 0.000 0.810 109 L CB 0.846 43.068 42.059 0.270 0.000 1.193 109 L HN 0.793 nan 8.230 nan 0.000 0.425 110 E N 4.881 125.145 120.200 0.107 0.000 2.232 110 E HA 0.487 4.837 4.350 -0.000 0.000 0.265 110 E C -0.989 175.668 176.600 0.095 0.000 1.001 110 E CA -0.850 55.620 56.400 0.116 0.000 0.870 110 E CB 2.683 32.470 29.700 0.144 0.000 1.175 110 E HN 0.503 nan 8.360 nan 0.000 0.407 111 I N 1.729 122.352 120.570 0.089 0.000 2.378 111 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 111 I C -0.003 176.143 176.117 0.048 0.000 0.992 111 I CA -0.650 60.673 61.300 0.037 0.000 1.154 111 I CB 1.225 39.212 38.000 -0.022 0.000 1.315 111 I HN 0.171 nan 8.210 nan 0.000 0.448 112 K N 6.034 126.451 120.400 0.029 0.000 2.218 112 K HA 0.469 4.788 4.320 -0.000 0.000 0.276 112 K C -0.225 176.260 176.600 -0.191 0.000 1.022 112 K CA -0.437 55.868 56.287 0.031 0.000 0.946 112 K CB 1.244 33.781 32.500 0.061 0.000 1.000 112 K HN 0.509 nan 8.250 nan 0.000 0.468 113 R N 1.090 121.297 120.500 -0.488 0.000 2.795 113 R HA 0.467 4.806 4.340 -0.000 0.000 0.268 113 R C -1.577 174.461 176.300 -0.436 0.000 1.041 113 R CA -0.668 55.084 56.100 -0.580 0.000 0.927 113 R CB 1.521 31.295 30.300 -0.877 0.000 1.235 113 R HN 0.688 nan 8.270 nan 0.000 0.463 114 A N 1.606 124.283 122.820 -0.238 0.000 2.425 114 A HA 0.228 4.548 4.320 -0.000 0.000 0.249 114 A C -0.608 177.014 177.584 0.063 0.000 1.084 114 A CA -0.180 51.825 52.037 -0.053 0.000 0.781 114 A CB 0.088 19.071 19.000 -0.028 0.000 1.019 114 A HN 0.645 nan 8.150 nan 0.000 0.490 115 D N 0.634 121.148 120.400 0.191 0.000 2.525 115 D HA 0.415 5.055 4.640 -0.000 0.000 0.235 115 D C 0.164 176.614 176.300 0.250 0.000 1.137 115 D CA 1.715 55.895 54.000 0.298 0.000 0.868 115 D CB 0.748 41.659 40.800 0.185 0.000 1.180 115 D HN 0.790 nan 8.370 nan 0.000 0.465 116 A N 1.177 124.213 122.820 0.360 0.000 2.488 116 A HA 0.704 5.023 4.320 -0.000 0.000 0.298 116 A C -0.636 177.186 177.584 0.397 0.000 1.044 116 A CA -0.610 51.604 52.037 0.296 0.000 0.693 116 A CB 1.488 20.624 19.000 0.227 0.000 1.272 116 A HN 0.548 nan 8.150 nan 0.000 0.402 117 A N 3.161 126.158 122.820 0.295 0.000 2.322 117 A HA 0.816 5.136 4.320 -0.000 0.000 0.269 117 A C -2.288 175.411 177.584 0.192 0.000 1.094 117 A CA -1.448 50.754 52.037 0.275 0.000 0.807 117 A CB -0.111 18.998 19.000 0.182 0.000 1.047 117 A HN 0.618 nan 8.150 nan 0.000 0.487 118 P HA 0.229 nan 4.420 nan 0.000 0.277 118 P C -0.618 176.725 177.300 0.071 0.000 1.240 118 P CA -0.043 63.116 63.100 0.099 0.000 0.798 118 P CB 0.886 32.487 31.700 -0.166 0.000 0.979 119 T N 1.907 116.523 114.554 0.103 0.000 2.910 119 T HA 0.247 4.597 4.350 -0.000 0.000 0.323 119 T C 0.293 175.045 174.700 0.087 0.000 1.091 119 T CA -0.306 61.843 62.100 0.082 0.000 0.960 119 T CB -0.183 68.737 68.868 0.086 0.000 1.024 119 T HN 0.092 nan 8.240 nan 0.000 0.509 120 V N 3.689 123.633 119.914 0.050 0.000 2.614 120 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 120 V C 0.412 176.553 176.094 0.080 0.000 1.049 120 V CA -0.304 62.024 62.300 0.047 0.000 1.038 120 V CB 1.170 32.981 31.823 -0.020 0.000 0.980 120 V HN 0.878 nan 8.190 nan 0.000 0.481 121 S N 4.418 120.204 115.700 0.145 0.000 2.548 121 S HA 0.669 5.139 4.470 -0.000 0.000 0.276 121 S C -0.753 173.914 174.600 0.111 0.000 1.129 121 S CA -0.431 57.853 58.200 0.140 0.000 0.931 121 S CB 1.910 65.350 63.200 0.400 0.000 1.068 121 S HN 0.611 nan 8.310 nan 0.000 0.480 122 I N 2.266 122.761 120.570 -0.124 0.000 2.460 122 I HA 0.719 4.889 4.170 -0.000 0.000 0.298 122 I C -1.886 173.985 176.117 -0.410 0.000 0.989 122 I CA -0.772 60.502 61.300 -0.042 0.000 1.173 122 I CB 0.658 38.717 38.000 0.098 0.000 1.338 122 I HN 0.544 nan 8.210 nan 0.000 0.456 123 F N 7.297 127.184 119.950 -0.105 0.000 2.539 123 F HA 0.550 5.077 4.527 -0.000 0.000 0.328 123 F C -2.348 173.255 175.800 -0.327 0.000 1.148 123 F CA -1.999 55.861 58.000 -0.232 0.000 0.940 123 F CB 1.356 40.220 39.000 -0.227 0.000 1.194 123 F HN 0.298 nan 8.300 nan 0.000 0.438 124 P HA 0.225 nan 4.420 nan 0.000 0.274 124 P C -2.478 174.655 177.300 -0.278 0.000 1.231 124 P CA -1.103 61.641 63.100 -0.594 0.000 0.790 124 P CB 0.233 31.403 31.700 -0.883 0.000 0.951 125 P HA -0.062 nan 4.420 nan 0.000 0.266 125 P C 0.023 177.216 177.300 -0.178 0.000 1.186 125 P CA 0.480 63.386 63.100 -0.324 0.000 0.767 125 P CB 0.235 31.576 31.700 -0.598 0.000 0.820 126 S N 1.350 116.969 115.700 -0.135 0.000 2.564 126 S HA 0.101 4.571 4.470 -0.000 0.000 0.278 126 S C 1.537 176.102 174.600 -0.058 0.000 1.333 126 S CA 0.175 58.329 58.200 -0.077 0.000 1.048 126 S CB 0.112 63.273 63.200 -0.065 0.000 0.900 126 S HN 0.474 nan 8.310 nan 0.000 0.505 127 S N 3.171 118.853 115.700 -0.029 0.000 2.370 127 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 127 S C 1.591 176.184 174.600 -0.012 0.000 1.033 127 S CA 1.272 59.467 58.200 -0.009 0.000 1.011 127 S CB -0.656 62.544 63.200 0.001 0.000 0.852 127 S HN 0.922 nan 8.310 nan 0.000 0.457 128 E N 1.355 121.544 120.200 -0.018 0.000 2.358 128 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 128 E C 2.072 178.656 176.600 -0.026 0.000 1.010 128 E CA 0.783 57.173 56.400 -0.017 0.000 0.856 128 E CB -0.375 29.316 29.700 -0.015 0.000 0.795 128 E HN 0.796 nan 8.360 nan 0.000 0.504 129 Q N 0.919 120.694 119.800 -0.042 0.000 2.187 129 Q HA -0.013 4.327 4.340 -0.000 0.000 0.199 129 Q C 2.291 178.261 176.000 -0.050 0.000 0.957 129 Q CA 0.377 56.147 55.803 -0.056 0.000 0.857 129 Q CB 0.089 28.775 28.738 -0.086 0.000 0.929 129 Q HN 0.306 nan 8.270 nan 0.000 0.453 130 L N 0.520 121.716 121.223 -0.044 0.000 2.005 130 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 130 L C 2.852 179.725 176.870 0.005 0.000 1.072 130 L CA 1.823 56.654 54.840 -0.015 0.000 0.744 130 L CB -0.835 41.233 42.059 0.015 0.000 0.895 130 L HN 0.424 nan 8.230 nan 0.000 0.433 131 T N -3.971 110.585 114.554 0.005 0.000 2.803 131 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 131 T C 2.047 176.748 174.700 0.001 0.000 1.052 131 T CA 1.624 63.728 62.100 0.008 0.000 1.136 131 T CB -0.417 68.454 68.868 0.005 0.000 0.864 131 T HN 0.219 nan 8.240 nan 0.000 0.467 132 S N 0.538 116.234 115.700 -0.008 0.000 2.399 132 S HA 0.190 4.660 4.470 -0.000 0.000 0.231 132 S C 1.741 176.336 174.600 -0.009 0.000 1.022 132 S CA 1.595 59.788 58.200 -0.012 0.000 0.983 132 S CB -0.930 62.258 63.200 -0.021 0.000 0.803 132 S HN 1.300 nan 8.310 nan 0.000 0.480 133 G N -1.202 107.594 108.800 -0.006 0.000 2.198 133 G HA2 0.080 4.040 3.960 -0.000 0.000 0.156 133 G HA3 0.080 4.040 3.960 -0.000 0.000 0.156 133 G C 0.183 175.080 174.900 -0.005 0.000 1.012 133 G CA -0.133 44.967 45.100 0.000 0.000 0.692 133 G HN 0.975 nan 8.290 nan 0.000 0.492 134 G N -1.100 107.686 108.800 -0.024 0.000 2.949 134 G HA2 0.990 4.950 3.960 -0.000 0.000 0.285 134 G HA3 0.990 4.950 3.960 -0.000 0.000 0.285 134 G C -0.888 173.955 174.900 -0.094 0.000 1.395 134 G CA 0.051 45.124 45.100 -0.045 0.000 0.901 134 G HN 1.742 nan 8.290 nan 0.000 0.519 135 A N -0.290 122.440 122.820 -0.150 0.000 2.485 135 A HA 0.717 5.037 4.320 -0.000 0.000 0.285 135 A C -0.685 176.706 177.584 -0.321 0.000 1.045 135 A CA -0.339 51.511 52.037 -0.312 0.000 0.792 135 A CB 1.239 19.952 19.000 -0.478 0.000 1.307 135 A HN 0.950 nan 8.150 nan 0.000 0.406 136 S N 0.819 116.331 115.700 -0.314 0.000 2.473 136 S HA 0.609 5.079 4.470 -0.000 0.000 0.307 136 S C -0.435 173.984 174.600 -0.302 0.000 1.094 136 S CA -0.487 57.544 58.200 -0.281 0.000 1.070 136 S CB 1.603 64.684 63.200 -0.198 0.000 1.019 136 S HN 0.749 nan 8.310 nan 0.000 0.480 137 V N 4.294 124.012 119.914 -0.328 0.000 2.311 137 V HA 0.359 4.478 4.120 -0.000 0.000 0.275 137 V C -0.141 175.913 176.094 -0.067 0.000 1.022 137 V CA -0.614 61.565 62.300 -0.203 0.000 0.830 137 V CB 1.163 32.841 31.823 -0.241 0.000 1.012 137 V HN 0.677 nan 8.190 nan 0.000 0.452 138 V N 3.936 123.857 119.914 0.010 0.000 2.567 138 V HA 0.406 4.525 4.120 -0.000 0.000 0.289 138 V C 0.101 176.266 176.094 0.118 0.000 1.049 138 V CA -0.393 61.886 62.300 -0.035 0.000 0.969 138 V CB 1.652 33.240 31.823 -0.392 0.000 0.995 138 V HN 0.970 nan 8.190 nan 0.000 0.471 139 c N 6.373 125.015 118.600 0.070 0.000 2.442 139 c HA 0.661 5.230 4.570 -0.000 0.000 0.335 139 c C -0.852 173.227 174.090 -0.019 0.000 1.134 139 c CA -0.728 55.627 56.329 0.043 0.000 1.344 139 c CB -0.382 42.073 42.510 -0.092 0.000 1.956 139 c HN 0.652 nan 8.230 nan 0.000 0.438 140 F N 5.764 125.797 119.950 0.139 0.000 2.408 140 F HA 0.660 5.187 4.527 -0.000 0.000 0.344 140 F C 0.039 175.856 175.800 0.028 0.000 1.112 140 F CA -0.938 57.098 58.000 0.061 0.000 1.096 140 F CB 1.378 40.430 39.000 0.087 0.000 1.129 140 F HN 0.308 nan 8.300 nan 0.000 0.486 141 L N 4.492 125.841 121.223 0.209 0.000 2.366 141 L HA 0.380 4.720 4.340 -0.000 0.000 0.266 141 L C -0.681 176.339 176.870 0.250 0.000 1.010 141 L CA -0.391 54.504 54.840 0.091 0.000 0.879 141 L CB 0.517 42.478 42.059 -0.163 0.000 1.228 141 L HN 0.395 nan 8.230 nan 0.000 0.439 142 N N 2.237 121.063 118.700 0.211 0.000 2.456 142 N HA 0.438 5.178 4.740 -0.000 0.000 0.288 142 N C -0.630 175.006 175.510 0.211 0.000 1.059 142 N CA -0.660 52.495 53.050 0.176 0.000 0.946 142 N CB 0.718 39.242 38.487 0.062 0.000 1.150 142 N HN 0.376 nan 8.380 nan 0.000 0.479 143 N N 0.417 119.189 118.700 0.120 0.000 2.525 143 N HA -0.187 4.552 4.740 -0.000 0.000 0.283 143 N C -1.535 174.081 175.510 0.178 0.000 1.259 143 N CA 0.691 53.772 53.050 0.050 0.000 0.689 143 N CB -1.351 37.160 38.487 0.041 0.000 0.899 143 N HN 0.489 nan 8.380 nan 0.000 0.541 144 F N -1.149 118.862 119.950 0.102 0.000 2.664 144 F HA 0.883 5.410 4.527 -0.000 0.000 0.329 144 F C -0.661 175.337 175.800 0.329 0.000 1.090 144 F CA -1.459 56.611 58.000 0.117 0.000 0.978 144 F CB 1.460 40.377 39.000 -0.139 0.000 1.378 144 F HN 0.096 nan 8.300 nan 0.000 0.495 145 Y N 0.524 121.103 120.300 0.465 0.000 2.409 145 Y HA 0.483 5.032 4.550 -0.000 0.000 0.321 145 Y C -3.097 173.157 175.900 0.590 0.000 1.209 145 Y CA -1.976 56.395 58.100 0.452 0.000 1.086 145 Y CB 2.247 40.844 38.460 0.229 0.000 1.320 145 Y HN 0.411 nan 8.280 nan 0.000 0.440 146 P HA 0.063 nan 4.420 nan 0.000 0.274 146 P C 0.183 177.544 177.300 0.102 0.000 1.264 146 P CA -0.060 62.821 63.100 -0.365 0.000 0.795 146 P CB 0.699 32.279 31.700 -0.200 0.000 1.064 147 K N -0.025 120.260 120.400 -0.192 0.000 2.365 147 K HA -0.075 4.244 4.320 -0.000 0.000 0.199 147 K C -0.423 176.264 176.600 0.144 0.000 1.045 147 K CA 0.985 57.072 56.287 -0.333 0.000 0.962 147 K CB -0.230 31.685 32.500 -0.976 0.000 0.759 147 K HN 0.383 nan 8.250 nan 0.000 0.469 148 D N 1.502 122.000 120.400 0.163 0.000 2.313 148 D HA 0.140 4.780 4.640 -0.000 0.000 0.239 148 D C -0.271 176.209 176.300 0.300 0.000 1.142 148 D CA -0.021 54.095 54.000 0.193 0.000 0.847 148 D CB 1.119 41.966 40.800 0.079 0.000 1.082 148 D HN 0.099 nan 8.370 nan 0.000 0.480 149 I N 1.684 122.402 120.570 0.246 0.000 3.145 149 I HA 0.406 4.576 4.170 -0.000 0.000 0.313 149 I C -1.364 174.808 176.117 0.092 0.000 1.122 149 I CA -0.826 60.513 61.300 0.064 0.000 0.987 149 I CB 2.418 40.193 38.000 -0.374 0.000 1.236 149 I HN 0.086 nan 8.210 nan 0.000 0.453 150 N N 3.077 121.785 118.700 0.013 0.000 2.540 150 N HA 0.374 5.113 4.740 -0.000 0.000 0.275 150 N C -1.116 174.364 175.510 -0.051 0.000 1.053 150 N CA -0.162 52.901 53.050 0.021 0.000 0.876 150 N CB 2.036 40.538 38.487 0.025 0.000 1.284 150 N HN 0.316 nan 8.380 nan 0.000 0.518 151 V N 2.404 122.280 119.914 -0.064 0.000 2.567 151 V HA 0.544 4.664 4.120 -0.000 0.000 0.289 151 V C -0.504 175.516 176.094 -0.123 0.000 1.049 151 V CA -0.272 61.930 62.300 -0.163 0.000 0.969 151 V CB 1.163 32.857 31.823 -0.216 0.000 0.995 151 V HN 0.568 nan 8.190 nan 0.000 0.471 152 K N 5.745 126.023 120.400 -0.204 0.000 2.482 152 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 152 K C -1.876 174.627 176.600 -0.162 0.000 0.936 152 K CA -0.657 55.573 56.287 -0.095 0.000 0.791 152 K CB 1.399 33.872 32.500 -0.044 0.000 1.213 152 K HN 0.701 nan 8.250 nan 0.000 0.428 153 W N 3.198 124.501 121.300 0.006 0.000 2.438 153 W HA 0.442 5.102 4.660 -0.000 0.000 0.324 153 W C -0.248 176.268 176.519 -0.005 0.000 1.119 153 W CA -0.523 56.829 57.345 0.011 0.000 1.221 153 W CB 1.515 30.989 29.460 0.024 0.000 1.253 153 W HN 0.269 nan 8.180 nan 0.000 0.555 154 K N 3.755 124.311 120.400 0.260 0.000 2.541 154 K HA 0.388 4.707 4.320 -0.000 0.000 0.250 154 K C -1.208 175.418 176.600 0.044 0.000 0.950 154 K CA -0.825 55.523 56.287 0.102 0.000 0.805 154 K CB 1.772 34.290 32.500 0.030 0.000 1.166 154 K HN 0.194 nan 8.250 nan 0.000 0.430 155 I N 3.360 123.888 120.570 -0.070 0.000 2.330 155 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 155 I C -0.251 175.706 176.117 -0.265 0.000 1.025 155 I CA -0.253 60.878 61.300 -0.282 0.000 1.197 155 I CB 0.625 38.354 38.000 -0.452 0.000 1.358 155 I HN 0.735 nan 8.210 nan 0.000 0.467 156 D N 5.541 125.788 120.400 -0.257 0.000 2.699 156 D HA -0.176 4.464 4.640 -0.000 0.000 0.239 156 D C 1.328 177.575 176.300 -0.088 0.000 1.136 156 D CA 1.477 55.386 54.000 -0.150 0.000 0.668 156 D CB -0.896 39.858 40.800 -0.076 0.000 1.060 156 D HN 1.108 nan 8.370 nan 0.000 0.429 157 G N -1.316 107.436 108.800 -0.080 0.000 2.205 157 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 157 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 157 G C 0.406 175.286 174.900 -0.032 0.000 0.980 157 G CA 0.553 45.625 45.100 -0.046 0.000 0.632 157 G HN 0.598 nan 8.290 nan 0.000 0.533 158 S N 0.653 116.326 115.700 -0.044 0.000 2.438 158 S HA 0.471 4.941 4.470 -0.000 0.000 0.293 158 S C 0.069 174.662 174.600 -0.011 0.000 1.141 158 S CA -0.421 57.763 58.200 -0.028 0.000 1.080 158 S CB 1.800 64.979 63.200 -0.035 0.000 0.978 158 S HN 0.481 nan 8.310 nan 0.000 0.479 159 E N 3.505 123.713 120.200 0.013 0.000 2.265 159 E HA 0.052 4.402 4.350 -0.000 0.000 0.272 159 E C -0.400 176.230 176.600 0.049 0.000 1.067 159 E CA -0.465 55.963 56.400 0.046 0.000 0.900 159 E CB 0.414 30.140 29.700 0.043 0.000 1.017 159 E HN 0.287 nan 8.360 nan 0.000 0.431 160 R N 2.991 123.537 120.500 0.077 0.000 2.297 160 R HA 0.301 4.641 4.340 -0.000 0.000 0.308 160 R C 0.034 176.382 176.300 0.081 0.000 1.029 160 R CA 0.090 56.221 56.100 0.052 0.000 0.929 160 R CB 1.567 31.878 30.300 0.019 0.000 1.046 160 R HN 0.690 nan 8.270 nan 0.000 0.461 161 A N 2.275 125.127 122.820 0.053 0.000 1.970 161 A HA 0.337 4.657 4.320 -0.000 0.000 0.204 161 A C 0.623 178.235 177.584 0.046 0.000 1.325 161 A CA 0.663 52.738 52.037 0.064 0.000 0.767 161 A CB 0.147 19.178 19.000 0.051 0.000 0.949 161 A HN 0.640 nan 8.150 nan 0.000 0.481 162 A N -0.915 121.919 122.820 0.022 0.000 2.331 162 A HA 0.517 4.837 4.320 -0.000 0.000 0.283 162 A C 1.045 178.618 177.584 -0.019 0.000 1.142 162 A CA 0.301 52.344 52.037 0.010 0.000 0.812 162 A CB -0.085 18.921 19.000 0.009 0.000 1.074 162 A HN 1.978 nan 8.150 nan 0.000 0.497 163 G N 0.342 109.126 108.800 -0.026 0.000 2.159 163 G HA2 0.106 4.066 3.960 -0.000 0.000 0.170 163 G HA3 0.106 4.066 3.960 -0.000 0.000 0.170 163 G C 0.074 174.914 174.900 -0.100 0.000 1.007 163 G CA 0.182 45.243 45.100 -0.065 0.000 0.672 163 G HN 2.174 nan 8.290 nan 0.000 0.507 164 V N -1.296 118.588 119.914 -0.049 0.000 2.667 164 V HA 0.924 5.044 4.120 -0.000 0.000 0.308 164 V C 0.051 176.168 176.094 0.038 0.000 1.048 164 V CA -1.372 60.914 62.300 -0.024 0.000 0.928 164 V CB 2.095 33.964 31.823 0.076 0.000 1.004 164 V HN 0.355 nan 8.190 nan 0.000 0.444 165 L N 4.005 125.258 121.223 0.049 0.000 2.446 165 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 165 L C -0.726 176.202 176.870 0.096 0.000 0.975 165 L CA -0.488 54.396 54.840 0.073 0.000 0.848 165 L CB 1.784 43.868 42.059 0.042 0.000 1.225 165 L HN 0.716 nan 8.230 nan 0.000 0.410 166 N N 1.548 120.332 118.700 0.139 0.000 2.492 166 N HA 0.519 5.258 4.740 -0.000 0.000 0.289 166 N C -0.673 174.937 175.510 0.167 0.000 1.133 166 N CA -0.350 52.753 53.050 0.088 0.000 0.961 166 N CB 2.261 40.793 38.487 0.074 0.000 1.186 166 N HN 0.425 nan 8.380 nan 0.000 0.493 167 S N 0.591 116.300 115.700 0.016 0.000 2.649 167 S HA 0.395 4.865 4.470 -0.000 0.000 0.274 167 S C -1.633 173.042 174.600 0.125 0.000 1.176 167 S CA -0.790 57.534 58.200 0.207 0.000 0.988 167 S CB 0.481 63.766 63.200 0.141 0.000 1.071 167 S HN 0.428 nan 8.310 nan 0.000 0.478 168 W N 3.328 124.687 121.300 0.098 0.000 2.449 168 W HA 0.393 5.052 4.660 -0.000 0.000 0.331 168 W C 0.862 177.437 176.519 0.092 0.000 1.119 168 W CA -0.772 56.640 57.345 0.112 0.000 1.240 168 W CB 1.899 31.405 29.460 0.077 0.000 1.251 168 W HN 0.768 nan 8.180 nan 0.000 0.576 169 T N -1.376 113.356 114.554 0.297 0.000 2.862 169 T HA 0.213 4.563 4.350 -0.000 0.000 0.276 169 T C -0.335 174.509 174.700 0.240 0.000 0.974 169 T CA -0.753 61.461 62.100 0.189 0.000 0.966 169 T CB 1.353 70.270 68.868 0.082 0.000 1.072 169 T HN 0.104 nan 8.240 nan 0.000 0.538 170 D N 1.251 121.740 120.400 0.148 0.000 2.308 170 D HA 0.159 4.799 4.640 -0.000 0.000 0.251 170 D C 0.269 176.607 176.300 0.063 0.000 1.127 170 D CA -0.090 53.995 54.000 0.142 0.000 0.876 170 D CB 0.872 41.720 40.800 0.080 0.000 1.176 170 D HN 0.633 nan 8.370 nan 0.000 0.446 171 Q N 1.698 121.512 119.800 0.023 0.000 2.549 171 Q HA -0.178 4.162 4.340 -0.000 0.000 0.347 171 Q C -0.512 175.378 176.000 -0.184 0.000 1.081 171 Q CA 0.315 55.921 55.803 -0.329 0.000 1.093 171 Q CB 0.307 28.843 28.738 -0.338 0.000 1.067 171 Q HN 0.329 nan 8.270 nan 0.000 0.398 172 D N 1.686 121.957 120.400 -0.214 0.000 2.472 172 D HA -0.062 4.578 4.640 -0.000 0.000 0.248 172 D C 0.592 176.831 176.300 -0.102 0.000 1.174 172 D CA 0.649 54.570 54.000 -0.131 0.000 0.883 172 D CB 0.684 41.405 40.800 -0.132 0.000 1.149 172 D HN 0.543 nan 8.370 nan 0.000 0.488 173 S N 2.542 118.205 115.700 -0.063 0.000 2.803 173 S HA -0.020 4.450 4.470 -0.000 0.000 0.226 173 S C 1.195 175.771 174.600 -0.040 0.000 0.962 173 S CA 0.172 58.348 58.200 -0.041 0.000 0.968 173 S CB 0.117 63.305 63.200 -0.020 0.000 0.786 173 S HN 0.459 nan 8.310 nan 0.000 0.527 174 K N 1.412 121.778 120.400 -0.056 0.000 2.485 174 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 174 K C 0.583 177.146 176.600 -0.063 0.000 1.344 174 K CA 1.107 57.365 56.287 -0.049 0.000 0.948 174 K CB 0.334 32.808 32.500 -0.043 0.000 1.454 174 K HN 0.427 nan 8.250 nan 0.000 0.502 175 D N -1.313 119.037 120.400 -0.082 0.000 2.469 175 D HA 0.188 4.828 4.640 -0.000 0.000 0.213 175 D C -0.623 175.591 176.300 -0.143 0.000 1.135 175 D CA 0.047 53.990 54.000 -0.096 0.000 0.834 175 D CB 0.626 41.378 40.800 -0.079 0.000 1.009 175 D HN -0.006 nan 8.370 nan 0.000 0.507 176 S N -0.379 115.226 115.700 -0.159 0.000 3.614 176 S HA -0.174 4.296 4.470 -0.000 0.000 0.360 176 S C 0.404 174.827 174.600 -0.296 0.000 1.023 176 S CA 1.012 59.081 58.200 -0.219 0.000 1.114 176 S CB -2.513 60.563 63.200 -0.207 0.000 0.907 176 S HN 0.842 nan 8.310 nan 0.000 0.470 177 T N -1.926 112.452 114.554 -0.293 0.000 2.927 177 T HA 0.802 5.152 4.350 -0.000 0.000 0.286 177 T C -0.389 173.992 174.700 -0.532 0.000 1.040 177 T CA -0.798 61.125 62.100 -0.294 0.000 1.010 177 T CB 1.253 70.039 68.868 -0.136 0.000 1.177 177 T HN 0.165 nan 8.240 nan 0.000 0.546 178 Y N -0.601 119.488 120.300 -0.351 0.000 2.567 178 Y HA 0.695 5.245 4.550 -0.000 0.000 0.333 178 Y C 0.461 175.837 175.900 -0.875 0.000 1.106 178 Y CA -0.798 56.963 58.100 -0.565 0.000 1.157 178 Y CB 2.567 40.638 38.460 -0.649 0.000 1.277 178 Y HN 0.774 nan 8.280 nan 0.000 0.490 179 S N 2.170 117.703 115.700 -0.278 0.000 2.536 179 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 179 S C -1.323 173.354 174.600 0.128 0.000 1.134 179 S CA -0.883 57.324 58.200 0.012 0.000 0.897 179 S CB 1.882 65.071 63.200 -0.018 0.000 1.094 179 S HN 0.645 nan 8.310 nan 0.000 0.473 180 M N 1.999 121.716 119.600 0.196 0.000 2.572 180 M HA 0.673 5.153 4.480 -0.000 0.000 0.299 180 M C -1.498 174.775 176.300 -0.045 0.000 1.205 180 M CA -0.422 54.770 55.300 -0.181 0.000 0.876 180 M CB 2.184 34.385 32.600 -0.665 0.000 1.728 180 M HN 0.636 nan 8.290 nan 0.000 0.458 181 S N 1.802 117.464 115.700 -0.065 0.000 2.605 181 S HA 0.566 5.035 4.470 -0.000 0.000 0.308 181 S C -1.378 173.230 174.600 0.012 0.000 1.113 181 S CA -0.438 57.850 58.200 0.148 0.000 1.049 181 S CB 1.559 64.935 63.200 0.294 0.000 1.001 181 S HN 0.710 nan 8.310 nan 0.000 0.480 182 S N 3.322 119.053 115.700 0.052 0.000 2.449 182 S HA 0.714 5.184 4.470 -0.000 0.000 0.310 182 S C -0.919 173.830 174.600 0.249 0.000 1.096 182 S CA -0.366 57.925 58.200 0.151 0.000 1.095 182 S CB 0.943 64.262 63.200 0.198 0.000 1.007 182 S HN 0.763 nan 8.310 nan 0.000 0.474 183 T N 5.500 120.143 114.554 0.149 0.000 2.847 183 T HA 0.373 4.722 4.350 -0.000 0.000 0.291 183 T C -0.731 173.861 174.700 -0.180 0.000 0.998 183 T CA -0.466 61.632 62.100 -0.004 0.000 0.967 183 T CB 0.812 69.653 68.868 -0.045 0.000 0.954 183 T HN 0.594 nan 8.240 nan 0.000 0.441 184 L N 4.025 124.948 121.223 -0.500 0.000 2.264 184 L HA 0.493 4.833 4.340 -0.000 0.000 0.289 184 L C -0.401 176.211 176.870 -0.430 0.000 1.044 184 L CA -0.283 54.137 54.840 -0.700 0.000 0.807 184 L CB 0.844 42.043 42.059 -1.433 0.000 1.192 184 L HN 0.657 nan 8.230 nan 0.000 0.425 185 T N 5.907 120.293 114.554 -0.280 0.000 2.797 185 T HA 0.640 4.989 4.350 -0.000 0.000 0.279 185 T C -0.089 174.523 174.700 -0.147 0.000 0.991 185 T CA -0.413 61.568 62.100 -0.197 0.000 0.979 185 T CB 1.782 70.570 68.868 -0.134 0.000 0.943 185 T HN 0.410 nan 8.240 nan 0.000 0.444 186 L N 1.437 122.585 121.223 -0.125 0.000 2.251 186 L HA 0.713 5.053 4.340 -0.000 0.000 0.244 186 L C 0.554 177.409 176.870 -0.024 0.000 1.095 186 L CA -1.362 53.450 54.840 -0.047 0.000 0.910 186 L CB 2.093 44.159 42.059 0.011 0.000 1.516 186 L HN 0.696 nan 8.230 nan 0.000 0.429 187 T N -3.562 111.010 114.554 0.029 0.000 2.934 187 T HA 0.236 4.586 4.350 -0.000 0.000 0.283 187 T C 0.643 175.394 174.700 0.084 0.000 1.005 187 T CA -0.676 61.445 62.100 0.035 0.000 1.041 187 T CB 1.750 70.642 68.868 0.039 0.000 1.042 187 T HN 0.645 nan 8.240 nan 0.000 0.505 188 K N 0.481 120.927 120.400 0.077 0.000 2.152 188 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 188 K C 1.297 178.000 176.600 0.171 0.000 1.048 188 K CA 1.795 58.167 56.287 0.142 0.000 0.933 188 K CB -0.204 32.354 32.500 0.097 0.000 0.721 188 K HN 0.636 nan 8.250 nan 0.000 0.447 189 D N 0.887 121.351 120.400 0.108 0.000 2.077 189 D HA -0.176 4.463 4.640 -0.000 0.000 0.193 189 D C 1.730 178.090 176.300 0.100 0.000 0.989 189 D CA 1.503 55.552 54.000 0.081 0.000 0.831 189 D CB -0.342 40.488 40.800 0.051 0.000 0.979 189 D HN 0.398 nan 8.370 nan 0.000 0.449 190 E N -0.090 120.187 120.200 0.129 0.000 2.118 190 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 190 E C 2.106 178.882 176.600 0.294 0.000 0.992 190 E CA 0.738 57.249 56.400 0.186 0.000 0.804 190 E CB -0.328 29.487 29.700 0.191 0.000 0.741 190 E HN 0.336 nan 8.360 nan 0.000 0.458 191 Y N 2.020 122.418 120.300 0.163 0.000 2.181 191 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 191 Y C 1.664 177.714 175.900 0.250 0.000 1.146 191 Y CA 1.681 59.910 58.100 0.215 0.000 1.164 191 Y CB 0.025 38.529 38.460 0.074 0.000 0.982 191 Y HN -0.037 nan 8.280 nan 0.000 0.515 192 E N -0.350 119.822 120.200 -0.047 0.000 2.371 192 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 192 E C 1.124 177.656 176.600 -0.112 0.000 1.012 192 E CA 0.122 56.434 56.400 -0.148 0.000 0.860 192 E CB 0.025 29.701 29.700 -0.040 0.000 0.811 192 E HN 0.394 nan 8.360 nan 0.000 0.502 193 R N 1.074 121.522 120.500 -0.087 0.000 3.081 193 R HA 0.157 4.496 4.340 -0.000 0.000 0.280 193 R C -0.306 175.693 176.300 -0.503 0.000 1.372 193 R CA 0.186 56.151 56.100 -0.224 0.000 1.242 193 R CB 0.019 30.197 30.300 -0.204 0.000 1.316 193 R HN 0.100 nan 8.270 nan 0.000 0.585 194 H N -1.816 117.184 119.070 -0.118 0.000 3.003 194 H HA 0.131 4.687 4.556 -0.000 0.000 0.327 194 H C -0.327 174.832 175.328 -0.282 0.000 1.353 194 H CA -0.752 55.177 56.048 -0.199 0.000 1.142 194 H CB 1.495 31.126 29.762 -0.217 0.000 1.864 194 H HN -0.010 nan 8.280 nan 0.000 0.529 195 N N -0.474 118.090 118.700 -0.226 0.000 2.430 195 N HA 0.039 4.779 4.740 -0.000 0.000 0.235 195 N C -0.621 174.655 175.510 -0.391 0.000 1.108 195 N CA 0.180 53.082 53.050 -0.248 0.000 0.834 195 N CB 0.987 39.390 38.487 -0.141 0.000 1.430 195 N HN 0.222 nan 8.380 nan 0.000 0.463 196 S N 0.668 116.074 115.700 -0.490 0.000 2.437 196 S HA 0.450 4.919 4.470 -0.000 0.000 0.305 196 S C -1.467 172.705 174.600 -0.713 0.000 1.109 196 S CA -0.352 57.563 58.200 -0.474 0.000 1.099 196 S CB 0.750 63.799 63.200 -0.253 0.000 1.004 196 S HN 0.170 nan 8.310 nan 0.000 0.475 197 Y N 1.307 121.372 120.300 -0.391 0.000 2.364 197 Y HA 0.557 5.107 4.550 -0.000 0.000 0.340 197 Y C 0.560 176.410 175.900 -0.082 0.000 0.975 197 Y CA -0.618 57.331 58.100 -0.251 0.000 1.089 197 Y CB 2.034 40.211 38.460 -0.471 0.000 1.192 197 Y HN 0.462 nan 8.280 nan 0.000 0.454 198 T N 2.325 117.014 114.554 0.225 0.000 3.032 198 T HA 0.445 4.795 4.350 -0.000 0.000 0.312 198 T C -1.215 173.464 174.700 -0.035 0.000 1.078 198 T CA -0.815 61.342 62.100 0.094 0.000 1.028 198 T CB 0.442 69.314 68.868 0.006 0.000 1.091 198 T HN 0.727 nan 8.240 nan 0.000 0.457 199 c N 1.591 120.007 118.600 -0.306 0.000 2.322 199 c HA 0.813 5.383 4.570 -0.000 0.000 0.324 199 c C -0.024 173.841 174.090 -0.376 0.000 1.284 199 c CA -1.008 54.899 56.329 -0.704 0.000 1.606 199 c CB 0.043 41.819 42.510 -1.224 0.000 2.251 199 c HN 0.981 nan 8.230 nan 0.000 0.502 200 E N 1.624 121.631 120.200 -0.321 0.000 2.129 200 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 200 E C -0.323 176.163 176.600 -0.190 0.000 0.900 200 E CA -0.127 56.160 56.400 -0.190 0.000 0.755 200 E CB 1.340 30.969 29.700 -0.119 0.000 1.117 200 E HN 0.994 nan 8.360 nan 0.000 0.410 201 A N 3.504 126.227 122.820 -0.163 0.000 2.292 201 A HA 0.529 4.849 4.320 -0.000 0.000 0.319 201 A C -0.450 177.081 177.584 -0.088 0.000 1.206 201 A CA -0.469 51.474 52.037 -0.157 0.000 0.835 201 A CB 1.375 20.260 19.000 -0.191 0.000 1.164 201 A HN 0.540 nan 8.150 nan 0.000 0.505 202 T N 2.541 117.058 114.554 -0.062 0.000 2.833 202 T HA 0.489 4.839 4.350 -0.000 0.000 0.297 202 T C -1.073 173.663 174.700 0.061 0.000 1.015 202 T CA -0.015 62.083 62.100 -0.003 0.000 0.963 202 T CB 0.249 69.114 68.868 -0.004 0.000 0.955 202 T HN 0.747 nan 8.240 nan 0.000 0.449 203 H N 1.801 120.839 119.070 -0.054 0.000 2.690 203 H HA 0.383 4.939 4.556 -0.000 0.000 0.368 203 H C 1.148 176.478 175.328 0.004 0.000 1.150 203 H CA -1.319 54.710 56.048 -0.031 0.000 1.174 203 H CB 1.574 31.310 29.762 -0.044 0.000 1.684 203 H HN 0.479 nan 8.280 nan 0.000 0.538 204 K N 0.684 120.873 120.400 -0.352 0.000 2.360 204 K HA -0.139 4.180 4.320 -0.000 0.000 0.201 204 K C 0.794 177.276 176.600 -0.196 0.000 1.046 204 K CA 1.782 57.922 56.287 -0.245 0.000 0.940 204 K CB -0.271 32.082 32.500 -0.245 0.000 0.748 204 K HN 0.583 nan 8.250 nan 0.000 0.465 205 T N -1.976 112.432 114.554 -0.243 0.000 3.155 205 T HA 0.016 4.366 4.350 -0.000 0.000 0.264 205 T C 0.437 175.146 174.700 0.014 0.000 1.160 205 T CA 0.189 62.265 62.100 -0.040 0.000 1.075 205 T CB -0.090 68.847 68.868 0.115 0.000 0.921 205 T HN 0.243 nan 8.240 nan 0.000 0.533 206 S N -0.461 115.240 115.700 0.001 0.000 2.608 206 S HA 0.366 4.836 4.470 -0.000 0.000 0.285 206 S C 0.595 175.198 174.600 0.005 0.000 1.108 206 S CA -0.090 58.117 58.200 0.012 0.000 0.858 206 S CB 0.860 64.078 63.200 0.029 0.000 1.077 206 S HN 0.360 nan 8.310 nan 0.000 0.450 207 T N 0.207 114.762 114.554 0.002 0.000 3.065 207 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 207 T C 0.741 175.441 174.700 -0.000 0.000 1.099 207 T CA 0.566 62.666 62.100 -0.001 0.000 1.063 207 T CB -0.363 68.504 68.868 -0.002 0.000 0.948 207 T HN 0.903 nan 8.240 nan 0.000 0.506 208 S N 2.204 117.905 115.700 0.002 0.000 2.423 208 S HA 0.533 5.003 4.470 -0.000 0.000 0.317 208 S C -2.965 171.633 174.600 -0.003 0.000 1.065 208 S CA -1.564 56.636 58.200 -0.001 0.000 1.111 208 S CB 0.627 63.828 63.200 0.001 0.000 0.968 208 S HN 0.030 nan 8.310 nan 0.000 0.474 209 P HA 0.094 nan 4.420 nan 0.000 0.262 209 P C -0.347 176.935 177.300 -0.030 0.000 1.182 209 P CA -0.154 62.932 63.100 -0.023 0.000 0.761 209 P CB 0.266 31.946 31.700 -0.033 0.000 0.795 210 I N 4.062 124.609 120.570 -0.038 0.000 2.441 210 I HA 0.149 4.319 4.170 -0.000 0.000 0.287 210 I C 0.619 176.698 176.117 -0.063 0.000 1.049 210 I CA -0.209 61.067 61.300 -0.040 0.000 1.381 210 I CB 0.418 38.395 38.000 -0.039 0.000 1.409 210 I HN 0.120 nan 8.210 nan 0.000 0.523 211 V N 4.472 124.356 119.914 -0.050 0.000 2.962 211 V HA 0.736 4.856 4.120 -0.000 0.000 0.313 211 V C -0.583 175.487 176.094 -0.041 0.000 1.099 211 V CA -0.888 61.375 62.300 -0.061 0.000 0.971 211 V CB 2.793 34.586 31.823 -0.050 0.000 1.028 211 V HN 0.612 nan 8.190 nan 0.000 0.430 212 K N 1.933 122.307 120.400 -0.042 0.000 2.513 212 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 212 K C -1.032 175.596 176.600 0.046 0.000 0.939 212 K CA -0.327 55.960 56.287 -0.000 0.000 0.793 212 K CB 2.230 34.725 32.500 -0.009 0.000 1.241 212 K HN 0.926 nan 8.250 nan 0.000 0.431 213 S N 1.270 117.021 115.700 0.086 0.000 2.740 213 S HA 0.862 5.331 4.470 -0.000 0.000 0.300 213 S C -1.203 173.548 174.600 0.252 0.000 1.147 213 S CA -0.795 57.479 58.200 0.123 0.000 0.871 213 S CB 1.337 64.553 63.200 0.028 0.000 1.173 213 S HN 0.555 nan 8.310 nan 0.000 0.510 214 F N -0.902 119.112 119.950 0.107 0.000 2.769 214 F HA 0.575 5.102 4.527 -0.000 0.000 0.313 214 F C -2.013 173.876 175.800 0.149 0.000 1.146 214 F CA -0.866 57.196 58.000 0.105 0.000 0.934 214 F CB 0.812 39.873 39.000 0.101 0.000 1.283 214 F HN 0.491 nan 8.300 nan 0.000 0.443 215 N N 2.121 120.975 118.700 0.255 0.000 2.258 215 N HA 0.364 5.104 4.740 -0.000 0.000 0.299 215 N C 0.036 175.730 175.510 0.307 0.000 1.047 215 N CA -0.917 52.203 53.050 0.117 0.000 0.814 215 N CB 2.826 41.338 38.487 0.041 0.000 1.413 215 N HN 0.693 nan 8.380 nan 0.000 0.478 216 R N 0.749 121.397 120.500 0.247 0.000 2.117 216 R HA -0.123 4.217 4.340 -0.000 0.000 0.243 216 R C 0.449 176.844 176.300 0.158 0.000 1.143 216 R CA 1.128 57.379 56.100 0.250 0.000 0.968 216 R CB -0.450 29.890 30.300 0.066 0.000 0.863 216 R HN 0.589 nan 8.270 nan 0.000 0.444 217 N N 1.337 120.095 118.700 0.097 0.000 3.245 217 N HA 0.006 4.746 4.740 -0.000 0.000 0.296 217 N C -0.230 175.325 175.510 0.075 0.000 1.254 217 N CA 0.237 53.326 53.050 0.066 0.000 1.190 217 N CB 0.940 39.446 38.487 0.031 0.000 1.460 217 N HN 0.216 nan 8.380 nan 0.000 0.538 218 E N -0.663 119.596 120.200 0.097 0.000 2.629 218 E HA 0.095 4.445 4.350 -0.000 0.000 0.196 218 E C 0.098 176.740 176.600 0.070 0.000 0.977 218 E CA 0.074 56.525 56.400 0.085 0.000 1.663 218 E CB 0.038 29.806 29.700 0.114 0.000 2.258 218 E HN 0.407 nan 8.360 nan 0.000 1.079 219 C N 0.000 119.349 119.300 0.082 0.000 2.653 219 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 219 C CA 0.000 59.050 59.018 0.054 0.000 1.963 219 C CB 0.000 27.775 27.740 0.058 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568