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 2hkh_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPN DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE FTFGSGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD 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 54.016 54.000 0.027 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 V N 1.638 121.577 119.914 0.040 0.000 2.427 2 V HA 0.204 4.334 4.120 0.015 0.000 0.268 2 V C 0.780 176.907 176.094 0.055 0.000 1.046 2 V CA -0.519 61.804 62.300 0.038 0.000 0.970 2 V CB 1.247 33.112 31.823 0.069 0.000 1.001 2 V HN 0.275 nan 8.190 nan 0.000 0.476 3 V N 7.119 127.061 119.914 0.046 0.000 2.572 3 V HA 0.236 4.365 4.120 0.015 0.000 0.291 3 V C 0.375 176.508 176.094 0.066 0.000 1.039 3 V CA -0.078 62.256 62.300 0.057 0.000 1.055 3 V CB 0.972 32.823 31.823 0.046 0.000 0.969 3 V HN 0.708 nan 8.190 nan 0.000 0.482 4 M N 4.115 123.761 119.600 0.077 0.000 2.043 4 M HA 0.331 4.821 4.480 0.015 0.000 0.322 4 M C -0.254 176.101 176.300 0.092 0.000 0.962 4 M CA -0.123 55.224 55.300 0.079 0.000 0.927 4 M CB 1.124 33.760 32.600 0.060 0.000 1.466 4 M HN 0.555 nan 8.290 nan 0.000 0.412 5 T N 3.926 118.535 114.554 0.092 0.000 2.753 5 T HA 0.410 4.769 4.350 0.015 0.000 0.297 5 T C 0.227 174.994 174.700 0.112 0.000 0.981 5 T CA -0.460 61.694 62.100 0.091 0.000 0.956 5 T CB 0.957 69.868 68.868 0.073 0.000 0.936 5 T HN 0.487 nan 8.240 nan 0.000 0.463 6 Q N 1.720 121.591 119.800 0.118 0.000 2.222 6 Q HA 0.628 4.978 4.340 0.015 0.000 0.252 6 Q C -0.057 176.010 176.000 0.113 0.000 0.926 6 Q CA -0.688 55.203 55.803 0.147 0.000 0.899 6 Q CB 1.753 30.588 28.738 0.162 0.000 1.250 6 Q HN 0.593 nan 8.270 nan 0.000 0.441 7 T N 1.914 116.540 114.554 0.120 0.000 3.172 7 T HA 0.432 4.791 4.350 0.015 0.000 0.320 7 T C -2.764 171.978 174.700 0.070 0.000 1.085 7 T CA -1.579 60.568 62.100 0.078 0.000 1.052 7 T CB 1.496 70.400 68.868 0.060 0.000 1.107 7 T HN 0.330 nan 8.240 nan 0.000 0.458 8 P HA 0.365 nan 4.420 nan 0.000 0.279 8 P C 0.929 178.252 177.300 0.039 0.000 1.276 8 P CA -0.668 62.452 63.100 0.034 0.000 0.801 8 P CB 1.123 32.834 31.700 0.019 0.000 1.127 9 L N -1.207 120.029 121.223 0.022 0.000 2.313 9 L HA 0.065 4.414 4.340 0.015 0.000 0.214 9 L C 1.265 178.138 176.870 0.005 0.000 1.119 9 L CA 1.235 56.082 54.840 0.012 0.000 0.809 9 L CB -0.196 41.861 42.059 -0.004 0.000 0.933 9 L HN 0.354 nan 8.230 nan 0.000 0.449 10 S N 0.055 115.758 115.700 0.005 0.000 2.614 10 S HA 0.503 4.982 4.470 0.015 0.000 0.288 10 S C -1.151 173.466 174.600 0.028 0.000 1.137 10 S CA -0.463 57.745 58.200 0.013 0.000 0.992 10 S CB 1.793 64.982 63.200 -0.018 0.000 1.026 10 S HN 0.021 nan 8.310 nan 0.000 0.486 11 L N 7.080 128.333 121.223 0.050 0.000 2.366 11 L HA 0.609 4.959 4.340 0.015 0.000 0.266 11 L C -2.762 174.152 176.870 0.073 0.000 1.010 11 L CA -1.963 52.904 54.840 0.044 0.000 0.879 11 L CB 1.083 43.152 42.059 0.016 0.000 1.228 11 L HN 0.296 nan 8.230 nan 0.000 0.439 12 P HA 0.182 nan 4.420 nan 0.000 0.271 12 P C -0.985 176.367 177.300 0.087 0.000 1.233 12 P CA 0.173 63.356 63.100 0.139 0.000 0.764 12 P CB 1.249 33.065 31.700 0.194 0.000 0.825 13 V N 3.564 123.521 119.914 0.072 0.000 2.876 13 V HA 0.424 4.553 4.120 0.015 0.000 0.312 13 V C -0.402 175.704 176.094 0.021 0.000 1.085 13 V CA -0.558 61.761 62.300 0.031 0.000 0.945 13 V CB 2.461 34.288 31.823 0.006 0.000 1.017 13 V HN 0.387 nan 8.190 nan 0.000 0.428 14 S N 5.841 121.543 115.700 0.003 0.000 2.537 14 S HA 0.543 5.023 4.470 0.015 0.000 0.275 14 S C -0.241 174.351 174.600 -0.014 0.000 1.272 14 S CA -0.472 57.722 58.200 -0.009 0.000 1.050 14 S CB 0.937 64.129 63.200 -0.014 0.000 0.961 14 S HN 0.630 nan 8.310 nan 0.000 0.496 15 L N 2.843 124.057 121.223 -0.014 0.000 2.584 15 L HA 0.210 4.559 4.340 0.015 0.000 0.272 15 L C 1.518 178.374 176.870 -0.023 0.000 1.195 15 L CA 0.579 55.410 54.840 -0.015 0.000 0.920 15 L CB -0.453 41.599 42.059 -0.011 0.000 1.173 15 L HN 1.113 nan 8.230 nan 0.000 0.489 16 G N 1.968 110.749 108.800 -0.032 0.000 2.213 16 G HA2 -0.212 3.757 3.960 0.015 0.000 0.226 16 G HA3 -0.212 3.757 3.960 0.015 0.000 0.226 16 G C 0.132 175.003 174.900 -0.047 0.000 0.992 16 G CA -0.321 44.755 45.100 -0.039 0.000 0.632 16 G HN 0.577 nan 8.290 nan 0.000 0.511 17 D N 0.749 121.122 120.400 -0.046 0.000 2.358 17 D HA 0.418 5.067 4.640 0.015 0.000 0.244 17 D C 0.620 176.876 176.300 -0.073 0.000 1.163 17 D CA -0.009 53.961 54.000 -0.050 0.000 0.945 17 D CB 0.622 41.399 40.800 -0.038 0.000 1.152 17 D HN 0.313 nan 8.370 nan 0.000 0.451 18 Q N 0.246 120.001 119.800 -0.075 0.000 2.293 18 Q HA 0.498 4.847 4.340 0.015 0.000 0.251 18 Q C -1.451 174.488 176.000 -0.101 0.000 0.930 18 Q CA -0.458 55.286 55.803 -0.099 0.000 0.893 18 Q CB 1.167 29.853 28.738 -0.087 0.000 1.215 18 Q HN 0.460 nan 8.270 nan 0.000 0.425 19 A N 2.629 125.366 122.820 -0.138 0.000 2.414 19 A HA 0.719 5.048 4.320 0.015 0.000 0.306 19 A C -1.232 176.244 177.584 -0.180 0.000 1.054 19 A CA -0.525 51.425 52.037 -0.145 0.000 0.724 19 A CB 1.960 20.864 19.000 -0.159 0.000 1.267 19 A HN 0.664 nan 8.150 nan 0.000 0.418 20 S N 0.543 116.151 115.700 -0.153 0.000 2.536 20 S HA 0.740 5.219 4.470 0.015 0.000 0.287 20 S C -0.877 173.634 174.600 -0.147 0.000 1.101 20 S CA -0.311 57.790 58.200 -0.165 0.000 0.950 20 S CB 1.173 64.306 63.200 -0.112 0.000 1.056 20 S HN 0.567 nan 8.310 nan 0.000 0.481 21 I N 2.250 122.705 120.570 -0.193 0.000 2.498 21 I HA 0.465 4.644 4.170 0.015 0.000 0.290 21 I C -0.100 176.035 176.117 0.030 0.000 1.032 21 I CA -0.595 60.650 61.300 -0.092 0.000 1.073 21 I CB 2.297 40.223 38.000 -0.125 0.000 1.251 21 I HN 0.653 nan 8.210 nan 0.000 0.426 22 S N 3.938 119.735 115.700 0.161 0.000 2.549 22 S HA 0.675 5.154 4.470 0.015 0.000 0.297 22 S C -0.766 174.064 174.600 0.384 0.000 1.115 22 S CA -0.715 57.637 58.200 0.253 0.000 1.059 22 S CB 1.909 65.191 63.200 0.137 0.000 1.046 22 S HN 0.761 nan 8.310 nan 0.000 0.506 23 c N 3.175 122.045 118.600 0.450 0.000 2.397 23 c HA 0.735 5.314 4.570 0.015 0.000 0.325 23 c C -0.490 173.779 174.090 0.297 0.000 1.201 23 c CA -0.381 56.152 56.329 0.340 0.000 1.377 23 c CB 0.166 42.793 42.510 0.195 0.000 2.038 23 c HN 1.089 nan 8.230 nan 0.000 0.457 24 R N 2.988 123.601 120.500 0.189 0.000 2.740 24 R HA 0.759 5.109 4.340 0.015 0.000 0.282 24 R C -0.516 175.864 176.300 0.135 0.000 0.969 24 R CA -0.171 56.012 56.100 0.138 0.000 0.918 24 R CB 2.294 32.636 30.300 0.070 0.000 1.175 24 R HN 0.867 nan 8.270 nan 0.000 0.464 25 S N -0.204 115.577 115.700 0.134 0.000 2.566 25 S HA 0.265 4.745 4.470 0.015 0.000 0.298 25 S C 0.518 175.164 174.600 0.076 0.000 1.083 25 S CA -0.835 57.439 58.200 0.124 0.000 0.978 25 S CB 2.034 65.349 63.200 0.192 0.000 1.073 25 S HN 0.459 nan 8.310 nan 0.000 0.491 26 S N 1.365 117.099 115.700 0.056 0.000 2.365 26 S HA -0.120 4.359 4.470 0.015 0.000 0.225 26 S C 0.956 175.563 174.600 0.012 0.000 1.039 26 S CA 1.741 59.957 58.200 0.026 0.000 1.033 26 S CB -0.490 62.717 63.200 0.012 0.000 0.887 26 S HN 0.891 nan 8.310 nan 0.000 0.447 27 Q N -0.688 119.120 119.800 0.013 0.000 2.683 27 Q HA 0.559 4.908 4.340 0.015 0.000 0.302 27 Q C -0.696 175.350 176.000 0.076 0.000 1.042 27 Q CA -0.737 55.068 55.803 0.004 0.000 0.773 27 Q CB 1.323 30.016 28.738 -0.075 0.000 1.508 27 Q HN 0.036 nan 8.270 nan 0.000 0.459 28 S N -0.014 115.741 115.700 0.092 0.000 2.546 28 S HA 0.107 4.586 4.470 0.015 0.000 0.290 28 S C 0.712 175.491 174.600 0.298 0.000 1.290 28 S CA -0.335 57.961 58.200 0.160 0.000 1.069 28 S CB -0.137 63.133 63.200 0.117 0.000 0.846 28 S HN 0.536 nan 8.310 nan 0.000 0.495 29 L N 5.059 126.452 121.223 0.283 0.000 2.611 29 L HA 0.202 4.551 4.340 0.015 0.000 0.229 29 L C -0.093 176.858 176.870 0.134 0.000 1.137 29 L CA -0.220 54.756 54.840 0.227 0.000 0.901 29 L CB 0.016 42.165 42.059 0.151 0.000 1.098 29 L HN 0.425 nan 8.230 nan 0.000 0.456 30 V N 0.517 120.520 119.914 0.148 0.000 2.470 30 V HA 0.036 4.166 4.120 0.015 0.000 0.276 30 V C 0.642 176.804 176.094 0.115 0.000 1.040 30 V CA -0.356 62.003 62.300 0.097 0.000 1.008 30 V CB 0.414 32.287 31.823 0.083 0.000 0.990 30 V HN 0.208 nan 8.190 nan 0.000 0.477 31 H N 3.098 122.181 119.070 0.022 0.000 2.603 31 H HA 0.158 4.722 4.556 0.014 0.000 0.370 31 H C 1.324 176.691 175.328 0.066 0.000 1.225 31 H CA 0.315 56.404 56.048 0.070 0.000 1.410 31 H CB 1.497 31.401 29.762 0.236 0.000 1.495 31 H HN 0.657 nan 8.280 nan 0.000 0.602 32 S N 1.236 116.910 115.700 -0.043 0.000 2.400 32 S HA -0.211 4.268 4.470 0.015 0.000 0.232 32 S C 1.584 176.308 174.600 0.207 0.000 1.025 32 S CA 1.492 59.736 58.200 0.073 0.000 0.993 32 S CB -0.199 62.994 63.200 -0.011 0.000 0.808 32 S HN 0.738 nan 8.310 nan 0.000 0.478 33 N N 0.532 119.486 118.700 0.424 0.000 2.521 33 N HA 0.130 4.879 4.740 0.015 0.000 0.188 33 N C 1.063 176.642 175.510 0.114 0.000 1.146 33 N CA 1.109 54.293 53.050 0.222 0.000 0.893 33 N CB -0.430 38.160 38.487 0.171 0.000 0.975 33 N HN 0.385 nan 8.380 nan 0.000 0.451 34 G N -0.980 107.889 108.800 0.114 0.000 2.232 34 G HA2 -0.264 3.705 3.960 0.015 0.000 0.226 34 G HA3 -0.264 3.705 3.960 0.015 0.000 0.226 34 G C -0.185 174.698 174.900 -0.029 0.000 0.996 34 G CA -0.131 44.994 45.100 0.041 0.000 0.626 34 G HN 0.449 nan 8.290 nan 0.000 0.509 35 N N 0.922 119.558 118.700 -0.105 0.000 2.503 35 N HA 0.507 5.256 4.740 0.015 0.000 0.267 35 N C -0.391 174.858 175.510 -0.435 0.000 1.214 35 N CA 0.623 53.458 53.050 -0.359 0.000 0.959 35 N CB 0.998 39.080 38.487 -0.675 0.000 1.142 35 N HN 0.145 nan 8.380 nan 0.000 0.455 36 T N 2.369 116.649 114.554 -0.458 0.000 2.842 36 T HA 0.248 4.607 4.350 0.015 0.000 0.308 36 T C -0.326 174.106 174.700 -0.447 0.000 1.041 36 T CA -0.303 61.607 62.100 -0.318 0.000 0.964 36 T CB -0.137 68.673 68.868 -0.097 0.000 0.972 36 T HN 0.241 nan 8.240 nan 0.000 0.460 37 Y N 3.355 123.521 120.300 -0.224 0.000 2.826 37 Y HA 0.445 5.003 4.550 0.014 0.000 0.371 37 Y C 0.093 175.509 175.900 -0.806 0.000 1.252 37 Y CA -0.866 57.013 58.100 -0.369 0.000 1.813 37 Y CB -0.170 38.139 38.460 -0.252 0.000 1.913 37 Y HN 0.459 nan 8.280 nan 0.000 0.447 38 L N 2.743 123.494 121.223 -0.788 0.000 2.313 38 L HA 0.550 4.900 4.340 0.015 0.000 0.283 38 L C -0.862 175.469 176.870 -0.899 0.000 1.013 38 L CA -0.320 53.931 54.840 -0.982 0.000 0.816 38 L CB 0.627 41.970 42.059 -1.194 0.000 1.236 38 L HN 0.291 nan 8.230 nan 0.000 0.419 39 H N 2.394 121.229 119.070 -0.392 0.000 2.797 39 H HA 0.383 4.947 4.556 0.013 0.000 0.372 39 H C -1.710 173.340 175.328 -0.464 0.000 1.168 39 H CA -0.680 55.182 56.048 -0.310 0.000 1.163 39 H CB 1.128 30.754 29.762 -0.227 0.000 1.778 39 H HN 0.593 nan 8.280 nan 0.000 0.551 40 W N 1.127 122.375 121.300 -0.088 0.000 2.587 40 W HA 0.435 5.100 4.660 0.008 0.000 0.324 40 W C -1.029 175.348 176.519 -0.237 0.000 1.040 40 W CA -0.549 56.794 57.345 -0.003 0.000 1.222 40 W CB 1.111 30.624 29.460 0.088 0.000 1.381 40 W HN 0.394 nan 8.180 nan 0.000 0.483 41 Y N 3.085 123.647 120.300 0.437 0.000 2.446 41 Y HA 0.575 5.134 4.550 0.015 0.000 0.345 41 Y C -0.471 175.568 175.900 0.233 0.000 0.984 41 Y CA -1.349 56.922 58.100 0.285 0.000 1.058 41 Y CB 1.677 40.301 38.460 0.273 0.000 1.220 41 Y HN 0.148 nan 8.280 nan 0.000 0.455 42 L N 3.544 124.868 121.223 0.168 0.000 2.296 42 L HA 0.484 4.833 4.340 0.015 0.000 0.286 42 L C -0.831 176.052 176.870 0.021 0.000 1.023 42 L CA -0.552 54.207 54.840 -0.134 0.000 0.812 42 L CB 1.497 43.354 42.059 -0.336 0.000 1.223 42 L HN 0.717 nan 8.230 nan 0.000 0.421 43 Q N 4.618 124.445 119.800 0.045 0.000 2.348 43 Q HA 0.406 4.755 4.340 0.015 0.000 0.265 43 Q C -1.025 174.992 176.000 0.028 0.000 0.998 43 Q CA -0.633 55.222 55.803 0.087 0.000 0.831 43 Q CB 1.167 30.032 28.738 0.212 0.000 1.251 43 Q HN 0.656 nan 8.270 nan 0.000 0.456 44 K N 3.475 123.888 120.400 0.021 0.000 2.109 44 K HA 0.481 4.810 4.320 0.015 0.000 0.243 44 K C -2.451 174.174 176.600 0.040 0.000 1.006 44 K CA -1.914 54.388 56.287 0.024 0.000 0.917 44 K CB 0.559 33.074 32.500 0.026 0.000 1.081 44 K HN 0.423 nan 8.250 nan 0.000 0.468 45 P HA 0.031 nan 4.420 nan 0.000 0.271 45 P C 0.479 177.802 177.300 0.038 0.000 1.216 45 P CA 0.426 63.555 63.100 0.048 0.000 0.771 45 P CB 0.702 32.432 31.700 0.050 0.000 0.864 46 G N 1.673 110.494 108.800 0.036 0.000 2.284 46 G HA2 -0.268 3.701 3.960 0.015 0.000 0.261 46 G HA3 -0.268 3.701 3.960 0.015 0.000 0.261 46 G C 0.144 175.056 174.900 0.019 0.000 0.997 46 G CA -0.035 45.080 45.100 0.026 0.000 0.621 46 G HN 0.587 nan 8.290 nan 0.000 0.534 47 Q N 0.620 120.433 119.800 0.022 0.000 2.215 47 Q HA 0.611 4.960 4.340 0.015 0.000 0.256 47 Q C 0.461 176.466 176.000 0.008 0.000 0.972 47 Q CA -0.069 55.744 55.803 0.017 0.000 0.889 47 Q CB 1.513 30.265 28.738 0.023 0.000 1.281 47 Q HN 0.508 nan 8.270 nan 0.000 0.456 48 S N 0.823 116.522 115.700 -0.001 0.000 2.603 48 S HA 0.381 4.860 4.470 0.015 0.000 0.268 48 S C -2.392 172.207 174.600 -0.002 0.000 1.317 48 S CA -1.298 56.889 58.200 -0.021 0.000 1.012 48 S CB 0.164 63.345 63.200 -0.032 0.000 0.926 48 S HN 0.315 nan 8.310 nan 0.000 0.539 49 P HA 0.184 nan 4.420 nan 0.000 0.267 49 P C -0.894 176.467 177.300 0.101 0.000 1.200 49 P CA -0.163 62.962 63.100 0.043 0.000 0.772 49 P CB 0.149 31.813 31.700 -0.059 0.000 0.855 50 N N 1.016 119.806 118.700 0.150 0.000 2.362 50 N HA 0.349 5.098 4.740 0.015 0.000 0.298 50 N C -0.754 174.860 175.510 0.172 0.000 1.048 50 N CA -0.861 52.272 53.050 0.137 0.000 0.858 50 N CB 1.126 39.659 38.487 0.077 0.000 1.218 50 N HN 0.326 nan 8.380 nan 0.000 0.488 51 L N 3.096 124.346 121.223 0.045 0.000 2.418 51 L HA 0.079 4.428 4.340 0.015 0.000 0.274 51 L C 0.015 176.835 176.870 -0.084 0.000 1.135 51 L CA -0.023 54.671 54.840 -0.243 0.000 0.870 51 L CB 0.638 42.370 42.059 -0.544 0.000 1.154 51 L HN 0.668 nan 8.230 nan 0.000 0.462 52 L N 6.279 127.440 121.223 -0.103 0.000 2.262 52 L HA 0.320 4.669 4.340 0.015 0.000 0.197 52 L C 0.299 177.221 176.870 0.087 0.000 1.073 52 L CA 1.104 55.927 54.840 -0.028 0.000 0.800 52 L CB 0.179 42.179 42.059 -0.099 0.000 0.987 52 L HN 0.467 nan 8.230 nan 0.000 0.470 53 I N -1.229 119.401 120.570 0.101 0.000 2.569 53 I HA 0.250 4.429 4.170 0.015 0.000 0.290 53 I C -1.280 174.939 176.117 0.171 0.000 1.088 53 I CA -0.810 60.580 61.300 0.150 0.000 1.047 53 I CB 2.121 40.249 38.000 0.214 0.000 1.237 53 I HN 0.017 nan 8.210 nan 0.000 0.421 54 Y N 2.736 123.083 120.300 0.079 0.000 2.524 54 Y HA 0.612 5.170 4.550 0.013 0.000 0.344 54 Y C -0.047 175.926 175.900 0.122 0.000 1.012 54 Y CA -2.022 56.161 58.100 0.139 0.000 1.068 54 Y CB 1.029 39.507 38.460 0.030 0.000 1.249 54 Y HN 0.505 nan 8.280 nan 0.000 0.468 55 K N 2.598 123.136 120.400 0.231 0.000 3.490 55 K HA -0.229 4.100 4.320 0.015 0.000 0.273 55 K C 0.198 176.724 176.600 -0.123 0.000 0.916 55 K CA 0.787 57.049 56.287 -0.041 0.000 0.718 55 K CB -1.611 30.878 32.500 -0.018 0.000 1.477 55 K HN 0.884 nan 8.250 nan 0.000 0.452 56 V N -2.932 116.910 119.914 -0.120 0.000 0.473 56 V HA -0.430 3.699 4.120 0.015 0.000 0.092 56 V C 1.043 177.179 176.094 0.070 0.000 2.433 56 V CA 2.528 64.814 62.300 -0.022 0.000 3.661 56 V CB -1.319 30.515 31.823 0.018 0.000 0.941 56 V HN 0.959 nan 8.190 nan 0.000 0.987 57 S N -1.780 113.902 115.700 -0.030 0.000 2.998 57 S HA 0.282 4.761 4.470 0.015 0.000 0.256 57 S C -0.144 174.377 174.600 -0.132 0.000 0.970 57 S CA -0.027 58.152 58.200 -0.036 0.000 1.238 57 S CB 0.083 63.276 63.200 -0.011 0.000 1.170 57 S HN 0.639 nan 8.310 nan 0.000 0.663 58 N N 2.608 121.121 118.700 -0.312 0.000 2.439 58 N HA 0.277 5.026 4.740 0.015 0.000 0.249 58 N C -0.578 174.705 175.510 -0.380 0.000 1.003 58 N CA -0.260 52.469 53.050 -0.536 0.000 0.942 58 N CB 1.413 39.150 38.487 -1.250 0.000 1.115 58 N HN 0.354 nan 8.380 nan 0.000 0.505 59 R N 1.824 122.267 120.500 -0.095 0.000 2.491 59 R HA 0.100 4.449 4.340 0.015 0.000 0.283 59 R C -0.091 176.357 176.300 0.246 0.000 1.072 59 R CA -0.247 55.898 56.100 0.075 0.000 1.048 59 R CB 0.362 30.706 30.300 0.073 0.000 0.983 59 R HN 0.311 nan 8.270 nan 0.000 0.450 60 F N 2.469 122.507 119.950 0.147 0.000 2.444 60 F HA 0.091 4.628 4.527 0.017 0.000 0.331 60 F C 0.443 176.305 175.800 0.102 0.000 1.167 60 F CA -0.196 57.917 58.000 0.187 0.000 1.262 60 F CB 1.001 40.067 39.000 0.109 0.000 1.196 60 F HN 0.486 nan 8.300 nan 0.000 0.583 61 S N 3.128 118.390 115.700 -0.729 0.000 2.737 61 S HA 0.304 4.783 4.470 0.015 0.000 0.315 61 S C 1.084 175.393 174.600 -0.485 0.000 1.236 61 S CA 0.967 58.794 58.200 -0.621 0.000 1.093 61 S CB -0.930 61.814 63.200 -0.760 0.000 0.832 61 S HN 1.706 nan 8.310 nan 0.000 0.507 62 G N 3.100 111.777 108.800 -0.204 0.000 2.225 62 G HA2 -0.259 3.710 3.960 0.015 0.000 0.254 62 G HA3 -0.259 3.710 3.960 0.015 0.000 0.254 62 G C 0.198 175.083 174.900 -0.024 0.000 0.988 62 G CA 0.018 45.057 45.100 -0.103 0.000 0.625 62 G HN 1.180 nan 8.290 nan 0.000 0.527 63 V N 3.301 123.213 119.914 -0.003 0.000 2.493 63 V HA 0.302 4.431 4.120 0.015 0.000 0.292 63 V C -1.116 175.045 176.094 0.111 0.000 1.016 63 V CA -0.655 61.671 62.300 0.044 0.000 1.097 63 V CB 0.658 32.506 31.823 0.041 0.000 0.947 63 V HN 0.216 nan 8.190 nan 0.000 0.479 64 P HA 0.016 nan 4.420 nan 0.000 0.267 64 P C 0.492 177.929 177.300 0.228 0.000 1.200 64 P CA -0.041 63.188 63.100 0.215 0.000 0.772 64 P CB 0.422 32.296 31.700 0.291 0.000 0.855 65 D N 3.172 123.645 120.400 0.121 0.000 2.352 65 D HA -0.113 4.536 4.640 0.015 0.000 0.232 65 D C 1.145 177.476 176.300 0.051 0.000 1.055 65 D CA 0.375 54.427 54.000 0.087 0.000 0.891 65 D CB -0.135 40.692 40.800 0.045 0.000 0.897 65 D HN 0.447 nan 8.370 nan 0.000 0.529 66 R N -0.719 119.798 120.500 0.029 0.000 2.193 66 R HA 0.065 4.415 4.340 0.015 0.000 0.213 66 R C 0.208 176.378 176.300 -0.217 0.000 1.055 66 R CA 0.071 56.100 56.100 -0.118 0.000 0.995 66 R CB -0.562 29.618 30.300 -0.200 0.000 0.893 66 R HN -0.020 nan 8.270 nan 0.000 0.459 67 F N 2.384 122.325 119.950 -0.015 0.000 2.420 67 F HA 0.258 4.793 4.527 0.012 0.000 0.352 67 F C 0.460 176.231 175.800 -0.048 0.000 1.108 67 F CA -0.160 57.820 58.000 -0.034 0.000 1.162 67 F CB 1.453 40.464 39.000 0.017 0.000 1.118 67 F HN 0.109 nan 8.300 nan 0.000 0.510 68 S N 1.621 117.360 115.700 0.064 0.000 2.564 68 S HA 0.912 5.391 4.470 0.015 0.000 0.274 68 S C -0.669 173.897 174.600 -0.057 0.000 1.124 68 S CA -0.871 57.337 58.200 0.013 0.000 0.869 68 S CB 1.784 64.977 63.200 -0.011 0.000 1.105 68 S HN 0.883 nan 8.310 nan 0.000 0.472 69 G N 0.437 109.222 108.800 -0.025 0.000 2.495 69 G HA2 0.716 4.685 3.960 0.015 0.000 0.318 69 G HA3 0.716 4.685 3.960 0.015 0.000 0.318 69 G C -0.649 174.288 174.900 0.061 0.000 1.257 69 G CA -0.500 44.593 45.100 -0.012 0.000 0.962 69 G HN 1.485 nan 8.290 nan 0.000 0.483 70 S N -0.293 115.478 115.700 0.118 0.000 2.685 70 S HA 0.978 5.457 4.470 0.015 0.000 0.282 70 S C 0.067 174.811 174.600 0.241 0.000 1.159 70 S CA -0.019 58.259 58.200 0.129 0.000 0.833 70 S CB 1.781 65.013 63.200 0.054 0.000 1.151 70 S HN 2.577 nan 8.310 nan 0.000 0.485 71 G N -0.030 108.872 108.800 0.171 0.000 2.353 71 G HA2 0.452 4.421 3.960 0.015 0.000 0.615 71 G HA3 0.452 4.421 3.960 0.015 0.000 0.615 71 G C -0.597 174.364 174.900 0.102 0.000 1.280 71 G CA 0.127 45.289 45.100 0.104 0.000 1.000 71 G HN 2.388 nan 8.290 nan 0.000 0.516 72 S N -1.660 113.938 115.700 -0.170 0.000 2.567 72 S HA 0.847 5.327 4.470 0.015 0.000 0.270 72 S C 1.195 175.621 174.600 -0.289 0.000 1.152 72 S CA 0.764 58.935 58.200 -0.048 0.000 0.835 72 S CB 1.254 64.447 63.200 -0.011 0.000 1.115 72 S HN 3.061 nan 8.310 nan 0.000 0.459 73 G N 1.732 110.539 108.800 0.012 0.000 4.430 73 G HA2 -0.370 3.599 3.960 0.015 0.000 0.332 73 G HA3 -0.370 3.599 3.960 0.015 0.000 0.332 73 G C 0.908 175.821 174.900 0.023 0.000 1.338 73 G CA 1.367 46.483 45.100 0.027 0.000 1.024 73 G HN 1.746 nan 8.290 nan 0.000 0.750 74 T N 0.150 114.544 114.554 -0.267 0.000 2.975 74 T HA 0.378 4.737 4.350 0.015 0.000 0.261 74 T C -0.429 173.993 174.700 -0.463 0.000 0.984 74 T CA 1.049 63.048 62.100 -0.167 0.000 0.911 74 T CB 0.075 68.909 68.868 -0.056 0.000 1.127 74 T HN 0.479 nan 8.240 nan 0.000 0.514 75 D N 0.832 120.650 120.400 -0.970 0.000 2.505 75 D HA 0.495 5.144 4.640 0.015 0.000 0.250 75 D C -1.236 174.546 176.300 -0.864 0.000 1.164 75 D CA -0.406 53.206 54.000 -0.646 0.000 0.870 75 D CB 0.442 41.048 40.800 -0.323 0.000 1.160 75 D HN 0.103 nan 8.370 nan 0.000 0.549 76 F N 0.969 120.996 119.950 0.127 0.000 2.603 76 F HA 0.662 5.197 4.527 0.012 0.000 0.317 76 F C 0.144 176.118 175.800 0.291 0.000 1.066 76 F CA -0.802 57.326 58.000 0.213 0.000 0.941 76 F CB 2.675 41.829 39.000 0.257 0.000 1.291 76 F HN -0.034 nan 8.300 nan 0.000 0.472 77 T N 2.549 117.367 114.554 0.441 0.000 3.071 77 T HA 0.449 4.808 4.350 0.015 0.000 0.311 77 T C -1.651 172.955 174.700 -0.155 0.000 1.042 77 T CA -0.446 61.740 62.100 0.142 0.000 1.028 77 T CB 1.722 70.613 68.868 0.038 0.000 1.068 77 T HN 0.483 nan 8.240 nan 0.000 0.451 78 L N 3.183 124.014 121.223 -0.653 0.000 2.295 78 L HA 0.664 5.013 4.340 0.015 0.000 0.285 78 L C -0.693 175.894 176.870 -0.472 0.000 1.035 78 L CA -0.090 54.219 54.840 -0.885 0.000 0.806 78 L CB 0.662 41.715 42.059 -1.676 0.000 1.214 78 L HN 0.499 nan 8.230 nan 0.000 0.426 79 K N 6.752 126.961 120.400 -0.317 0.000 2.376 79 K HA 0.544 4.873 4.320 0.015 0.000 0.257 79 K C -1.300 175.149 176.600 -0.251 0.000 0.939 79 K CA -0.512 55.633 56.287 -0.237 0.000 0.809 79 K CB 2.000 34.405 32.500 -0.159 0.000 1.121 79 K HN 0.554 nan 8.250 nan 0.000 0.425 80 I N 1.793 122.181 120.570 -0.304 0.000 2.339 80 I HA 0.061 4.240 4.170 0.015 0.000 0.290 80 I C 1.490 177.425 176.117 -0.302 0.000 0.994 80 I CA -0.259 60.789 61.300 -0.420 0.000 1.191 80 I CB 1.816 39.501 38.000 -0.525 0.000 1.343 80 I HN 0.701 nan 8.210 nan 0.000 0.458 81 S N 6.334 121.860 115.700 -0.290 0.000 2.343 81 S HA 0.062 4.541 4.470 0.015 0.000 0.219 81 S C 0.894 175.399 174.600 -0.159 0.000 1.033 81 S CA 1.126 59.215 58.200 -0.185 0.000 1.014 81 S CB 0.198 63.304 63.200 -0.156 0.000 0.915 81 S HN 0.639 nan 8.310 nan 0.000 0.435 82 R N 0.639 121.034 120.500 -0.174 0.000 2.518 82 R HA 0.414 4.763 4.340 0.015 0.000 0.296 82 R C -1.680 174.536 176.300 -0.141 0.000 1.080 82 R CA -0.454 55.570 56.100 -0.126 0.000 0.922 82 R CB 1.975 32.223 30.300 -0.087 0.000 1.184 82 R HN 0.123 nan 8.270 nan 0.000 0.445 83 V N 4.719 124.560 119.914 -0.122 0.000 2.450 83 V HA -0.008 4.122 4.120 0.015 0.000 0.281 83 V C 0.609 176.678 176.094 -0.041 0.000 1.019 83 V CA 0.373 62.615 62.300 -0.097 0.000 1.062 83 V CB 0.404 32.188 31.823 -0.066 0.000 0.979 83 V HN 0.578 nan 8.190 nan 0.000 0.477 84 E N 3.965 124.155 120.200 -0.017 0.000 2.283 84 E HA 0.429 4.788 4.350 0.015 0.000 0.267 84 E C 1.165 177.798 176.600 0.054 0.000 1.045 84 E CA -0.058 56.355 56.400 0.021 0.000 0.884 84 E CB 1.305 31.026 29.700 0.035 0.000 1.106 84 E HN 0.543 nan 8.360 nan 0.000 0.408 85 A N 1.372 124.220 122.820 0.047 0.000 1.940 85 A HA -0.255 4.074 4.320 0.015 0.000 0.219 85 A C 1.862 179.493 177.584 0.078 0.000 1.176 85 A CA 1.995 54.064 52.037 0.053 0.000 0.631 85 A CB -0.612 18.408 19.000 0.034 0.000 0.814 85 A HN 0.792 nan 8.150 nan 0.000 0.446 86 E N -0.400 119.852 120.200 0.086 0.000 2.396 86 E HA -0.243 4.116 4.350 0.015 0.000 0.200 86 E C 0.392 177.087 176.600 0.158 0.000 1.023 86 E CA 1.339 57.802 56.400 0.105 0.000 0.857 86 E CB -0.182 29.580 29.700 0.103 0.000 0.775 86 E HN 0.530 nan 8.360 nan 0.000 0.525 87 D N 0.095 120.614 120.400 0.197 0.000 2.354 87 D HA 0.096 4.745 4.640 0.015 0.000 0.209 87 D C 0.294 176.784 176.300 0.316 0.000 1.015 87 D CA 0.130 54.327 54.000 0.329 0.000 0.867 87 D CB 0.169 41.153 40.800 0.307 0.000 0.933 87 D HN 0.205 nan 8.370 nan 0.000 0.520 88 L N 0.483 121.826 121.223 0.200 0.000 2.410 88 L HA 0.436 4.785 4.340 0.015 0.000 0.273 88 L C 1.232 178.180 176.870 0.131 0.000 1.152 88 L CA 0.148 55.098 54.840 0.183 0.000 0.855 88 L CB 0.915 43.048 42.059 0.123 0.000 1.129 88 L HN 0.027 nan 8.230 nan 0.000 0.463 89 G N 2.240 111.122 108.800 0.136 0.000 2.399 89 G HA2 0.308 4.277 3.960 0.015 0.000 0.256 89 G HA3 0.308 4.277 3.960 0.015 0.000 0.256 89 G C -1.732 173.190 174.900 0.037 0.000 1.236 89 G CA -0.629 44.496 45.100 0.042 0.000 0.914 89 G HN 0.251 nan 8.290 nan 0.000 0.482 90 V N 0.959 120.838 119.914 -0.057 0.000 2.417 90 V HA 0.534 4.663 4.120 0.015 0.000 0.291 90 V C -1.145 174.817 176.094 -0.220 0.000 1.024 90 V CA -0.590 61.646 62.300 -0.106 0.000 0.861 90 V CB 0.971 32.694 31.823 -0.167 0.000 0.985 90 V HN 0.513 nan 8.190 nan 0.000 0.436 91 Y N 4.574 124.845 120.300 -0.049 0.000 2.350 91 Y HA 0.573 5.128 4.550 0.008 0.000 0.340 91 Y C -0.191 175.748 175.900 0.065 0.000 1.006 91 Y CA -0.455 57.728 58.100 0.139 0.000 1.166 91 Y CB 0.926 39.531 38.460 0.242 0.000 1.168 91 Y HN 0.498 nan 8.280 nan 0.000 0.502 92 F N 2.726 122.956 119.950 0.466 0.000 2.458 92 F HA 0.480 4.999 4.527 -0.014 0.000 0.336 92 F C 0.137 176.133 175.800 0.326 0.000 1.114 92 F CA -1.143 57.087 58.000 0.385 0.000 0.987 92 F CB 0.978 40.187 39.000 0.348 0.000 1.130 92 F HN 0.517 nan 8.300 nan 0.000 0.458 93 c N 1.052 119.734 118.600 0.137 0.000 2.398 93 c HA 0.871 5.451 4.570 0.015 0.000 0.364 93 c C 0.114 174.136 174.090 -0.113 0.000 1.219 93 c CA -0.682 55.377 56.329 -0.449 0.000 2.312 93 c CB 0.851 42.691 42.510 -1.117 0.000 2.428 93 c HN 0.830 nan 8.230 nan 0.000 0.564 94 S N 1.274 116.819 115.700 -0.258 0.000 2.546 94 S HA 0.711 5.190 4.470 0.015 0.000 0.274 94 S C -1.254 173.095 174.600 -0.418 0.000 1.121 94 S CA -0.374 57.597 58.200 -0.381 0.000 0.887 94 S CB 1.658 64.624 63.200 -0.390 0.000 1.094 94 S HN 1.093 nan 8.310 nan 0.000 0.474 95 Q N 1.477 121.040 119.800 -0.396 0.000 2.340 95 Q HA 0.695 5.044 4.340 0.015 0.000 0.268 95 Q C -0.498 175.300 176.000 -0.336 0.000 1.031 95 Q CA -0.592 55.007 55.803 -0.339 0.000 0.804 95 Q CB 1.620 30.248 28.738 -0.183 0.000 1.286 95 Q HN 0.463 nan 8.270 nan 0.000 0.448 96 S N 0.789 116.228 115.700 -0.435 0.000 2.711 96 S HA 0.208 4.688 4.470 0.015 0.000 0.247 96 S C 0.156 174.371 174.600 -0.641 0.000 1.079 96 S CA -0.156 57.432 58.200 -1.021 0.000 1.050 96 S CB 0.262 62.688 63.200 -1.290 0.000 0.885 96 S HN 0.609 nan 8.310 nan 0.000 0.498 97 T N 1.857 116.275 114.554 -0.225 0.000 2.852 97 T HA 0.125 4.484 4.350 0.015 0.000 0.256 97 T C 0.268 174.854 174.700 -0.191 0.000 1.038 97 T CA 0.839 62.851 62.100 -0.147 0.000 1.141 97 T CB -0.167 68.559 68.868 -0.237 0.000 0.869 97 T HN 0.601 nan 8.240 nan 0.000 0.439 98 H N 0.332 119.520 119.070 0.197 0.000 2.492 98 H HA 0.530 5.095 4.556 0.014 0.000 0.345 98 H C -0.744 174.734 175.328 0.249 0.000 1.136 98 H CA -0.665 55.490 56.048 0.178 0.000 1.202 98 H CB 1.384 31.203 29.762 0.094 0.000 1.524 98 H HN -0.023 nan 8.280 nan 0.000 0.506 99 V N 4.891 124.938 119.914 0.222 0.000 2.498 99 V HA 0.146 4.275 4.120 0.015 0.000 0.279 99 V C -1.609 174.501 176.094 0.027 0.000 1.048 99 V CA -1.256 61.045 62.300 0.001 0.000 0.967 99 V CB 0.933 32.676 31.823 -0.133 0.000 0.988 99 V HN 0.662 nan 8.190 nan 0.000 0.473 100 P HA 0.342 nan 4.420 nan 0.000 0.284 100 P C -0.473 176.869 177.300 0.071 0.000 1.253 100 P CA -0.453 62.601 63.100 -0.077 0.000 0.800 100 P CB 0.419 32.091 31.700 -0.046 0.000 0.961 101 F N 1.132 121.077 119.950 -0.009 0.000 2.607 101 F HA 0.117 4.650 4.527 0.011 0.000 0.374 101 F C 1.635 177.398 175.800 -0.063 0.000 1.104 101 F CA -0.013 57.950 58.000 -0.062 0.000 1.296 101 F CB 0.320 39.259 39.000 -0.101 0.000 1.085 101 F HN 0.326 nan 8.300 nan 0.000 0.584 102 T N -0.026 114.563 114.554 0.057 0.000 2.916 102 T HA 0.712 5.071 4.350 0.015 0.000 0.292 102 T C -1.030 173.561 174.700 -0.182 0.000 1.064 102 T CA -0.882 61.242 62.100 0.040 0.000 1.011 102 T CB 2.021 70.938 68.868 0.082 0.000 1.152 102 T HN 0.292 nan 8.240 nan 0.000 0.510 103 F N -0.404 119.577 119.950 0.051 0.000 2.577 103 F HA 0.689 5.226 4.527 0.017 0.000 0.318 103 F C 1.087 176.953 175.800 0.110 0.000 1.065 103 F CA -0.685 57.351 58.000 0.061 0.000 0.929 103 F CB 1.997 40.998 39.000 0.002 0.000 1.237 103 F HN 1.039 nan 8.300 nan 0.000 0.468 104 G N 0.156 109.158 108.800 0.337 0.000 2.684 104 G HA2 0.243 4.212 3.960 0.015 0.000 0.255 104 G HA3 0.243 4.212 3.960 0.015 0.000 0.255 104 G C 0.473 175.591 174.900 0.364 0.000 1.219 104 G CA -0.445 44.818 45.100 0.271 0.000 0.901 104 G HN 0.649 nan 8.290 nan 0.000 0.548 105 S N -0.511 115.328 115.700 0.232 0.000 2.561 105 S HA 0.334 4.813 4.470 0.015 0.000 0.225 105 S C 1.150 175.811 174.600 0.103 0.000 0.977 105 S CA 0.848 59.170 58.200 0.204 0.000 0.926 105 S CB -0.542 62.727 63.200 0.116 0.000 0.769 105 S HN 1.835 nan 8.310 nan 0.000 0.533 106 G N 0.577 109.338 108.800 -0.065 0.000 2.785 106 G HA2 -0.117 3.852 3.960 0.015 0.000 0.686 106 G HA3 -0.117 3.852 3.960 0.015 0.000 0.686 106 G C -0.644 174.146 174.900 -0.182 0.000 1.155 106 G CA -0.814 43.969 45.100 -0.528 0.000 0.760 106 G HN 0.146 nan 8.290 nan 0.000 0.624 107 T N 2.617 117.109 114.554 -0.104 0.000 2.833 107 T HA 0.447 4.806 4.350 0.015 0.000 0.297 107 T C 0.365 175.113 174.700 0.079 0.000 1.015 107 T CA -0.576 61.546 62.100 0.037 0.000 0.963 107 T CB 1.340 70.282 68.868 0.123 0.000 0.955 107 T HN 0.675 nan 8.240 nan 0.000 0.449 108 K N 3.321 123.752 120.400 0.051 0.000 2.349 108 K HA 0.310 4.639 4.320 0.015 0.000 0.288 108 K C -0.525 176.166 176.600 0.151 0.000 1.058 108 K CA -0.650 55.695 56.287 0.095 0.000 0.953 108 K CB 0.383 32.924 32.500 0.069 0.000 0.997 108 K HN 0.341 nan 8.250 nan 0.000 0.477 109 L N 5.517 126.877 121.223 0.229 0.000 2.260 109 L HA 0.212 4.561 4.340 0.015 0.000 0.289 109 L C -0.686 176.289 176.870 0.176 0.000 1.057 109 L CA 0.334 55.297 54.840 0.204 0.000 0.811 109 L CB 0.659 42.896 42.059 0.297 0.000 1.184 109 L HN 0.695 nan 8.230 nan 0.000 0.429 110 E N 3.918 124.211 120.200 0.156 0.000 2.359 110 E HA 0.538 4.897 4.350 0.015 0.000 0.266 110 E C -0.893 175.794 176.600 0.144 0.000 0.920 110 E CA -0.964 55.540 56.400 0.173 0.000 0.788 110 E CB 1.569 31.424 29.700 0.258 0.000 1.279 110 E HN 0.449 nan 8.360 nan 0.000 0.438 111 I N 1.732 122.369 120.570 0.112 0.000 2.533 111 I HA 0.072 4.251 4.170 0.015 0.000 0.284 111 I C 0.296 176.447 176.117 0.056 0.000 1.109 111 I CA -0.285 61.045 61.300 0.049 0.000 1.412 111 I CB 0.456 38.446 38.000 -0.017 0.000 1.396 111 I HN 0.471 nan 8.210 nan 0.000 0.543 112 K N 7.343 127.764 120.400 0.035 0.000 2.368 112 K HA 0.286 4.616 4.320 0.015 0.000 0.282 112 K C -0.309 176.182 176.600 -0.182 0.000 1.035 112 K CA -0.019 56.273 56.287 0.008 0.000 0.973 112 K CB 0.513 33.038 32.500 0.040 0.000 0.957 112 K HN 0.656 nan 8.250 nan 0.000 0.474 113 R N 2.051 122.287 120.500 -0.441 0.000 2.846 113 R HA 0.736 5.085 4.340 0.015 0.000 0.263 113 R C -1.220 174.893 176.300 -0.311 0.000 1.080 113 R CA -1.138 54.696 56.100 -0.443 0.000 0.961 113 R CB 0.617 30.565 30.300 -0.587 0.000 1.231 113 R HN 0.438 nan 8.270 nan 0.000 0.465 114 A N 1.030 123.759 122.820 -0.152 0.000 2.425 114 A HA 0.230 4.559 4.320 0.015 0.000 0.249 114 A C -0.592 177.065 177.584 0.121 0.000 1.084 114 A CA -0.303 51.737 52.037 0.005 0.000 0.781 114 A CB -0.143 18.865 19.000 0.013 0.000 1.019 114 A HN 0.669 nan 8.150 nan 0.000 0.490 115 D N 0.366 120.920 120.400 0.256 0.000 2.478 115 D HA 0.383 5.032 4.640 0.015 0.000 0.234 115 D C 0.192 176.660 176.300 0.281 0.000 1.154 115 D CA 1.737 55.949 54.000 0.354 0.000 0.874 115 D CB 0.587 41.531 40.800 0.241 0.000 1.198 115 D HN 0.793 nan 8.370 nan 0.000 0.455 116 A N 0.695 123.736 122.820 0.368 0.000 2.488 116 A HA 0.683 5.012 4.320 0.015 0.000 0.298 116 A C -0.590 177.186 177.584 0.320 0.000 1.044 116 A CA -0.623 51.580 52.037 0.277 0.000 0.693 116 A CB 1.531 20.664 19.000 0.220 0.000 1.272 116 A HN 0.553 nan 8.150 nan 0.000 0.402 117 A N 3.439 126.391 122.820 0.220 0.000 2.371 117 A HA 0.743 5.073 4.320 0.015 0.000 0.257 117 A C -2.237 175.406 177.584 0.098 0.000 1.089 117 A CA -1.314 50.819 52.037 0.159 0.000 0.794 117 A CB -0.315 18.762 19.000 0.127 0.000 1.029 117 A HN 0.600 nan 8.150 nan 0.000 0.488 118 P HA 0.225 nan 4.420 nan 0.000 0.274 118 P C -0.553 176.787 177.300 0.068 0.000 1.231 118 P CA 0.029 63.169 63.100 0.067 0.000 0.790 118 P CB 0.635 32.259 31.700 -0.127 0.000 0.951 119 T N 1.464 116.085 114.554 0.111 0.000 2.753 119 T HA 0.331 4.690 4.350 0.015 0.000 0.297 119 T C 0.013 174.774 174.700 0.102 0.000 0.981 119 T CA -0.366 61.787 62.100 0.089 0.000 0.956 119 T CB 0.316 69.239 68.868 0.091 0.000 0.936 119 T HN 0.085 nan 8.240 nan 0.000 0.463 120 V N 3.501 123.450 119.914 0.059 0.000 2.398 120 V HA 0.530 4.660 4.120 0.015 0.000 0.286 120 V C 0.104 176.214 176.094 0.026 0.000 1.026 120 V CA -0.698 61.629 62.300 0.046 0.000 0.868 120 V CB 1.568 33.379 31.823 -0.019 0.000 0.982 120 V HN 0.898 nan 8.190 nan 0.000 0.443 121 S N 5.144 120.879 115.700 0.059 0.000 2.502 121 S HA 0.695 5.174 4.470 0.015 0.000 0.304 121 S C -0.509 173.946 174.600 -0.241 0.000 1.097 121 S CA -0.393 57.745 58.200 -0.103 0.000 1.045 121 S CB 1.854 65.096 63.200 0.070 0.000 1.019 121 S HN 0.684 nan 8.310 nan 0.000 0.481 122 I N 2.806 123.127 120.570 -0.416 0.000 2.525 122 I HA 0.663 4.842 4.170 0.015 0.000 0.301 122 I C -1.781 173.940 176.117 -0.660 0.000 0.992 122 I CA -0.971 60.169 61.300 -0.267 0.000 1.162 122 I CB 0.863 38.900 38.000 0.061 0.000 1.332 122 I HN 0.538 nan 8.210 nan 0.000 0.458 123 F N 6.747 126.694 119.950 -0.005 0.000 2.561 123 F HA 0.543 5.078 4.527 0.014 0.000 0.313 123 F C -2.310 173.342 175.800 -0.245 0.000 1.126 123 F CA -2.043 55.872 58.000 -0.141 0.000 0.918 123 F CB 1.461 40.392 39.000 -0.116 0.000 1.199 123 F HN 0.248 nan 8.300 nan 0.000 0.444 124 P HA 0.307 nan 4.420 nan 0.000 0.278 124 P C -2.729 174.434 177.300 -0.228 0.000 1.258 124 P CA -1.930 60.878 63.100 -0.486 0.000 0.811 124 P CB 0.218 31.468 31.700 -0.750 0.000 1.063 125 P HA -0.019 nan 4.420 nan 0.000 0.261 125 P C 0.314 177.493 177.300 -0.202 0.000 1.173 125 P CA 0.550 63.448 63.100 -0.337 0.000 0.760 125 P CB -0.008 31.293 31.700 -0.665 0.000 0.783 126 S N 1.203 116.814 115.700 -0.149 0.000 2.592 126 S HA 0.114 4.593 4.470 0.015 0.000 0.271 126 S C 1.518 176.069 174.600 -0.082 0.000 1.326 126 S CA 0.192 58.336 58.200 -0.094 0.000 1.024 126 S CB 0.698 63.852 63.200 -0.077 0.000 0.921 126 S HN 0.473 nan 8.310 nan 0.000 0.527 127 S N 1.380 117.051 115.700 -0.048 0.000 2.402 127 S HA -0.149 4.331 4.470 0.015 0.000 0.229 127 S C 1.347 175.928 174.600 -0.032 0.000 1.021 127 S CA 1.095 59.278 58.200 -0.029 0.000 0.974 127 S CB -0.800 62.393 63.200 -0.011 0.000 0.800 127 S HN 0.814 nan 8.310 nan 0.000 0.484 128 E N 1.402 121.579 120.200 -0.037 0.000 2.058 128 E HA -0.191 4.168 4.350 0.015 0.000 0.194 128 E C 2.262 178.835 176.600 -0.045 0.000 0.997 128 E CA 1.660 58.039 56.400 -0.036 0.000 0.801 128 E CB -0.309 29.369 29.700 -0.038 0.000 0.746 128 E HN 0.770 nan 8.360 nan 0.000 0.450 129 Q N -0.031 119.731 119.800 -0.064 0.000 2.187 129 Q HA -0.068 4.281 4.340 0.015 0.000 0.199 129 Q C 2.028 177.984 176.000 -0.074 0.000 0.957 129 Q CA 0.581 56.338 55.803 -0.076 0.000 0.857 129 Q CB 0.095 28.769 28.738 -0.106 0.000 0.929 129 Q HN 0.290 nan 8.270 nan 0.000 0.453 130 L N -0.050 121.129 121.223 -0.073 0.000 2.093 130 L HA -0.152 4.197 4.340 0.015 0.000 0.208 130 L C 2.348 179.205 176.870 -0.022 0.000 1.085 130 L CA 1.452 56.262 54.840 -0.050 0.000 0.755 130 L CB -0.474 41.565 42.059 -0.034 0.000 0.904 130 L HN 0.231 nan 8.230 nan 0.000 0.435 131 T N -1.018 113.524 114.554 -0.020 0.000 2.737 131 T HA -0.196 4.163 4.350 0.015 0.000 0.269 131 T C 1.905 176.596 174.700 -0.014 0.000 1.040 131 T CA 1.696 63.789 62.100 -0.012 0.000 1.142 131 T CB -0.312 68.548 68.868 -0.012 0.000 0.861 131 T HN 0.524 nan 8.240 nan 0.000 0.456 132 S N 0.099 115.785 115.700 -0.023 0.000 2.593 132 S HA 0.402 4.881 4.470 0.015 0.000 0.217 132 S C 1.755 176.342 174.600 -0.021 0.000 0.966 132 S CA 0.519 58.706 58.200 -0.022 0.000 0.914 132 S CB -0.041 63.142 63.200 -0.028 0.000 0.776 132 S HN 0.767 nan 8.310 nan 0.000 0.523 133 G N -0.394 108.394 108.800 -0.020 0.000 2.176 133 G HA2 -0.011 3.959 3.960 0.015 0.000 0.232 133 G HA3 -0.011 3.959 3.960 0.015 0.000 0.232 133 G C 0.296 175.184 174.900 -0.021 0.000 0.986 133 G CA -0.272 44.821 45.100 -0.012 0.000 0.643 133 G HN 1.124 nan 8.290 nan 0.000 0.522 134 G N -1.068 107.705 108.800 -0.045 0.000 2.644 134 G HA2 0.892 4.862 3.960 0.015 0.000 0.307 134 G HA3 0.892 4.862 3.960 0.015 0.000 0.307 134 G C -0.418 174.408 174.900 -0.124 0.000 1.250 134 G CA -0.147 44.911 45.100 -0.069 0.000 0.996 134 G HN 1.692 nan 8.290 nan 0.000 0.489 135 A N 0.370 123.087 122.820 -0.173 0.000 2.768 135 A HA 0.649 4.978 4.320 0.015 0.000 0.298 135 A C -0.251 177.138 177.584 -0.324 0.000 1.159 135 A CA -0.406 51.435 52.037 -0.326 0.000 0.783 135 A CB 0.732 19.439 19.000 -0.488 0.000 1.333 135 A HN 0.675 nan 8.150 nan 0.000 0.412 136 S N 0.796 116.330 115.700 -0.276 0.000 2.499 136 S HA 0.553 5.032 4.470 0.015 0.000 0.279 136 S C 0.100 174.545 174.600 -0.259 0.000 1.219 136 S CA -0.382 57.667 58.200 -0.251 0.000 1.062 136 S CB 1.238 64.326 63.200 -0.186 0.000 0.978 136 S HN 0.643 nan 8.310 nan 0.000 0.489 137 V N 4.097 123.840 119.914 -0.284 0.000 2.417 137 V HA 0.534 4.663 4.120 0.015 0.000 0.291 137 V C -0.362 175.672 176.094 -0.100 0.000 1.024 137 V CA -0.666 61.541 62.300 -0.155 0.000 0.861 137 V CB 1.499 33.223 31.823 -0.164 0.000 0.985 137 V HN 0.637 nan 8.190 nan 0.000 0.436 138 V N 3.392 123.393 119.914 0.145 0.000 2.588 138 V HA 0.435 4.564 4.120 0.015 0.000 0.304 138 V C -0.410 175.829 176.094 0.241 0.000 1.042 138 V CA -0.414 61.954 62.300 0.114 0.000 0.877 138 V CB 1.959 33.683 31.823 -0.164 0.000 0.996 138 V HN 0.978 nan 8.190 nan 0.000 0.425 139 c N 5.382 124.102 118.600 0.200 0.000 2.345 139 c HA 0.670 5.249 4.570 0.015 0.000 0.323 139 c C -0.319 173.727 174.090 -0.074 0.000 1.276 139 c CA -0.771 55.583 56.329 0.041 0.000 1.543 139 c CB 0.345 42.813 42.510 -0.070 0.000 2.211 139 c HN 0.674 nan 8.230 nan 0.000 0.493 140 F N 4.222 124.332 119.950 0.266 0.000 2.404 140 F HA 0.590 5.124 4.527 0.012 0.000 0.345 140 F C 0.120 175.997 175.800 0.129 0.000 1.110 140 F CA -0.832 57.285 58.000 0.196 0.000 1.130 140 F CB 0.667 39.819 39.000 0.252 0.000 1.129 140 F HN 0.235 nan 8.300 nan 0.000 0.500 141 L N 4.894 126.323 121.223 0.342 0.000 2.366 141 L HA 0.420 4.769 4.340 0.015 0.000 0.266 141 L C -0.638 176.472 176.870 0.400 0.000 1.010 141 L CA -0.289 54.700 54.840 0.249 0.000 0.879 141 L CB 0.578 42.693 42.059 0.092 0.000 1.228 141 L HN 0.440 nan 8.230 nan 0.000 0.439 142 N N 2.134 121.022 118.700 0.314 0.000 2.361 142 N HA 0.368 5.118 4.740 0.015 0.000 0.302 142 N C -0.343 175.299 175.510 0.220 0.000 1.074 142 N CA -0.787 52.407 53.050 0.241 0.000 0.850 142 N CB 1.589 40.156 38.487 0.133 0.000 1.228 142 N HN 0.414 nan 8.380 nan 0.000 0.491 143 N N -0.144 118.618 118.700 0.103 0.000 2.746 143 N HA -0.204 4.545 4.740 0.015 0.000 0.250 143 N C -1.243 174.341 175.510 0.123 0.000 1.055 143 N CA 0.634 53.710 53.050 0.044 0.000 0.699 143 N CB -1.666 36.848 38.487 0.045 0.000 0.919 143 N HN 0.498 nan 8.380 nan 0.000 0.548 144 F N -2.080 117.929 119.950 0.098 0.000 2.523 144 F HA 0.832 5.364 4.527 0.008 0.000 0.329 144 F C -0.236 175.740 175.800 0.294 0.000 1.061 144 F CA -1.385 56.657 58.000 0.071 0.000 0.967 144 F CB 1.234 40.089 39.000 -0.241 0.000 1.218 144 F HN 0.008 nan 8.300 nan 0.000 0.480 145 Y N 2.252 122.821 120.300 0.447 0.000 2.442 145 Y HA 0.524 5.085 4.550 0.019 0.000 0.330 145 Y C -2.903 173.323 175.900 0.543 0.000 1.100 145 Y CA -2.363 56.007 58.100 0.451 0.000 1.034 145 Y CB 2.478 41.087 38.460 0.248 0.000 1.285 145 Y HN 0.485 nan 8.280 nan 0.000 0.440 146 P HA 0.201 nan 4.420 nan 0.000 0.293 146 P C -0.197 177.128 177.300 0.042 0.000 1.304 146 P CA -0.237 62.487 63.100 -0.628 0.000 0.767 146 P CB 1.210 32.564 31.700 -0.576 0.000 1.247 147 K N -0.428 119.822 120.400 -0.250 0.000 2.288 147 K HA -0.008 4.322 4.320 0.015 0.000 0.201 147 K C 0.036 176.708 176.600 0.121 0.000 1.048 147 K CA 0.997 57.125 56.287 -0.265 0.000 0.956 147 K CB -0.939 30.872 32.500 -1.148 0.000 0.746 147 K HN 0.311 nan 8.250 nan 0.000 0.461 148 D N 0.694 121.105 120.400 0.019 0.000 2.425 148 D HA 0.117 4.766 4.640 0.015 0.000 0.247 148 D C -0.310 176.073 176.300 0.137 0.000 1.147 148 D CA 0.573 54.583 54.000 0.017 0.000 0.879 148 D CB 0.571 41.336 40.800 -0.058 0.000 1.179 148 D HN 0.225 nan 8.370 nan 0.000 0.456 149 I N 2.070 122.694 120.570 0.090 0.000 2.739 149 I HA 0.075 4.254 4.170 0.015 0.000 0.287 149 I C -1.675 174.495 176.117 0.089 0.000 1.558 149 I CA -0.714 60.612 61.300 0.043 0.000 1.050 149 I CB 1.559 39.422 38.000 -0.228 0.000 1.432 149 I HN 0.312 nan 8.210 nan 0.000 0.432 150 N N 7.002 125.729 118.700 0.044 0.000 2.335 150 N HA 0.640 5.389 4.740 0.015 0.000 0.304 150 N C -1.644 173.873 175.510 0.012 0.000 1.135 150 N CA -0.567 52.528 53.050 0.074 0.000 0.817 150 N CB 2.655 41.173 38.487 0.053 0.000 1.294 150 N HN 0.243 nan 8.380 nan 0.000 0.497 151 V N 0.680 120.605 119.914 0.020 0.000 2.495 151 V HA 0.416 4.545 4.120 0.015 0.000 0.298 151 V C 0.036 176.087 176.094 -0.072 0.000 1.031 151 V CA -0.773 61.474 62.300 -0.088 0.000 0.871 151 V CB 1.551 33.298 31.823 -0.126 0.000 0.988 151 V HN 0.624 nan 8.190 nan 0.000 0.432 152 K N 2.968 123.283 120.400 -0.140 0.000 2.221 152 K HA 0.473 4.802 4.320 0.015 0.000 0.258 152 K C -1.552 174.945 176.600 -0.171 0.000 0.944 152 K CA -0.469 55.773 56.287 -0.075 0.000 0.823 152 K CB 1.879 34.355 32.500 -0.039 0.000 1.113 152 K HN 0.608 nan 8.250 nan 0.000 0.431 153 W N 2.434 123.737 121.300 0.005 0.000 2.469 153 W HA 0.358 5.024 4.660 0.011 0.000 0.320 153 W C -0.072 176.437 176.519 -0.017 0.000 1.086 153 W CA -0.488 56.860 57.345 0.005 0.000 1.211 153 W CB 1.289 30.761 29.460 0.020 0.000 1.298 153 W HN 0.176 nan 8.180 nan 0.000 0.525 154 K N 4.026 124.550 120.400 0.206 0.000 2.397 154 K HA 0.541 4.870 4.320 0.015 0.000 0.253 154 K C -0.954 175.653 176.600 0.012 0.000 0.932 154 K CA -0.754 55.574 56.287 0.069 0.000 0.795 154 K CB 1.957 34.453 32.500 -0.006 0.000 1.159 154 K HN 0.346 nan 8.250 nan 0.000 0.424 155 I N 2.989 123.501 120.570 -0.098 0.000 2.339 155 I HA 0.098 4.277 4.170 0.015 0.000 0.290 155 I C -0.421 175.502 176.117 -0.323 0.000 0.994 155 I CA -0.445 60.668 61.300 -0.312 0.000 1.191 155 I CB 1.455 39.225 38.000 -0.384 0.000 1.343 155 I HN 0.679 nan 8.210 nan 0.000 0.458 156 D N 5.567 125.763 120.400 -0.340 0.000 2.701 156 D HA -0.211 4.439 4.640 0.015 0.000 0.235 156 D C 1.157 177.383 176.300 -0.125 0.000 1.155 156 D CA 1.674 55.557 54.000 -0.194 0.000 0.649 156 D CB -0.895 39.847 40.800 -0.097 0.000 1.050 156 D HN 1.134 nan 8.370 nan 0.000 0.425 157 G N -1.793 106.936 108.800 -0.118 0.000 2.225 157 G HA2 -0.305 3.664 3.960 0.015 0.000 0.254 157 G HA3 -0.305 3.664 3.960 0.015 0.000 0.254 157 G C 0.444 175.309 174.900 -0.058 0.000 0.988 157 G CA 0.457 45.512 45.100 -0.075 0.000 0.625 157 G HN 0.580 nan 8.290 nan 0.000 0.527 158 S N 1.122 116.780 115.700 -0.069 0.000 2.489 158 S HA 0.521 5.000 4.470 0.015 0.000 0.291 158 S C 0.121 174.700 174.600 -0.034 0.000 1.151 158 S CA -0.626 57.545 58.200 -0.048 0.000 1.082 158 S CB 1.641 64.810 63.200 -0.050 0.000 1.019 158 S HN 0.454 nan 8.310 nan 0.000 0.492 159 E N 1.416 121.611 120.200 -0.007 0.000 2.415 159 E HA 0.176 4.535 4.350 0.015 0.000 0.262 159 E C 0.074 176.690 176.600 0.026 0.000 1.038 159 E CA 0.077 56.491 56.400 0.023 0.000 0.921 159 E CB 0.437 30.153 29.700 0.027 0.000 0.950 159 E HN 0.229 nan 8.360 nan 0.000 0.438 160 R N 1.524 122.064 120.500 0.066 0.000 2.575 160 R HA 0.145 4.494 4.340 0.015 0.000 0.293 160 R C -0.590 175.759 176.300 0.081 0.000 0.983 160 R CA -0.138 55.994 56.100 0.053 0.000 0.887 160 R CB 1.021 31.346 30.300 0.041 0.000 1.184 160 R HN 0.389 nan 8.270 nan 0.000 0.445 161 Q N 1.262 121.092 119.800 0.050 0.000 2.462 161 Q HA 0.356 4.705 4.340 0.015 0.000 0.224 161 Q C -0.271 175.747 176.000 0.030 0.000 0.911 161 Q CA 0.294 56.130 55.803 0.055 0.000 0.925 161 Q CB 0.225 28.992 28.738 0.048 0.000 1.063 161 Q HN 0.520 nan 8.270 nan 0.000 0.572 162 N N 1.066 119.773 118.700 0.011 0.000 2.412 162 N HA 0.253 5.002 4.740 0.015 0.000 0.258 162 N C 0.713 176.202 175.510 -0.035 0.000 1.236 162 N CA 1.450 54.498 53.050 -0.004 0.000 0.882 162 N CB 0.750 39.235 38.487 -0.003 0.000 1.066 162 N HN 0.494 nan 8.380 nan 0.000 0.465 163 G N 0.100 108.875 108.800 -0.042 0.000 2.157 163 G HA2 -0.231 3.738 3.960 0.015 0.000 0.239 163 G HA3 -0.231 3.738 3.960 0.015 0.000 0.239 163 G C -0.289 174.536 174.900 -0.124 0.000 0.982 163 G CA -0.004 45.047 45.100 -0.082 0.000 0.650 163 G HN 0.478 nan 8.290 nan 0.000 0.527 164 V N 1.346 121.211 119.914 -0.082 0.000 2.427 164 V HA 0.780 4.909 4.120 0.015 0.000 0.286 164 V C -0.129 175.960 176.094 -0.009 0.000 1.034 164 V CA -0.786 61.471 62.300 -0.071 0.000 0.893 164 V CB 1.654 33.498 31.823 0.036 0.000 0.982 164 V HN 0.218 nan 8.190 nan 0.000 0.452 165 L N 4.994 126.205 121.223 -0.021 0.000 2.436 165 L HA 0.626 4.975 4.340 0.015 0.000 0.268 165 L C -0.366 176.471 176.870 -0.055 0.000 0.974 165 L CA -0.470 54.361 54.840 -0.016 0.000 0.826 165 L CB 2.132 44.174 42.059 -0.027 0.000 1.291 165 L HN 0.563 nan 8.230 nan 0.000 0.406 166 N N 1.024 119.647 118.700 -0.128 0.000 2.370 166 N HA 0.633 5.382 4.740 0.015 0.000 0.303 166 N C -1.059 174.079 175.510 -0.619 0.000 1.103 166 N CA -0.371 52.418 53.050 -0.436 0.000 0.848 166 N CB 2.306 40.405 38.487 -0.647 0.000 1.235 166 N HN 0.429 nan 8.380 nan 0.000 0.496 167 S N 1.113 116.365 115.700 -0.747 0.000 2.677 167 S HA 0.518 4.997 4.470 0.015 0.000 0.283 167 S C -1.670 172.701 174.600 -0.382 0.000 1.159 167 S CA -0.733 57.222 58.200 -0.409 0.000 1.001 167 S CB 0.390 63.526 63.200 -0.107 0.000 1.032 167 S HN 0.372 nan 8.310 nan 0.000 0.487 168 W N 3.711 125.091 121.300 0.133 0.000 2.520 168 W HA 0.349 5.049 4.660 0.066 0.000 0.323 168 W C 0.676 177.273 176.519 0.128 0.000 1.062 168 W CA -0.833 56.599 57.345 0.146 0.000 1.215 168 W CB 1.506 31.042 29.460 0.126 0.000 1.340 168 W HN 0.698 nan 8.180 nan 0.000 0.516 169 T N -1.047 113.703 114.554 0.327 0.000 2.849 169 T HA 0.203 4.562 4.350 0.015 0.000 0.284 169 T C -0.148 174.728 174.700 0.293 0.000 1.004 169 T CA -0.454 61.785 62.100 0.230 0.000 1.021 169 T CB 1.525 70.475 68.868 0.136 0.000 1.013 169 T HN 0.146 nan 8.240 nan 0.000 0.527 170 D N 0.190 120.717 120.400 0.211 0.000 2.377 170 D HA 0.188 4.837 4.640 0.015 0.000 0.245 170 D C 0.275 176.629 176.300 0.090 0.000 1.196 170 D CA -0.195 53.945 54.000 0.233 0.000 0.962 170 D CB 0.433 41.319 40.800 0.144 0.000 1.127 170 D HN 0.658 nan 8.370 nan 0.000 0.471 171 Q N 0.970 120.742 119.800 -0.047 0.000 2.283 171 Q HA -0.078 4.271 4.340 0.015 0.000 0.301 171 Q C -0.366 175.465 176.000 -0.282 0.000 1.063 171 Q CA 0.242 55.696 55.803 -0.582 0.000 0.952 171 Q CB 0.494 28.984 28.738 -0.413 0.000 1.166 171 Q HN 0.391 nan 8.270 nan 0.000 0.381 172 D N 2.333 122.545 120.400 -0.315 0.000 2.425 172 D HA -0.071 4.578 4.640 0.015 0.000 0.247 172 D C 0.634 176.859 176.300 -0.125 0.000 1.147 172 D CA 0.236 54.134 54.000 -0.170 0.000 0.879 172 D CB 1.343 42.050 40.800 -0.156 0.000 1.179 172 D HN 0.693 nan 8.370 nan 0.000 0.456 173 S N 3.265 118.918 115.700 -0.078 0.000 2.381 173 S HA -0.245 4.234 4.470 0.015 0.000 0.230 173 S C 1.549 176.115 174.600 -0.057 0.000 1.052 173 S CA 1.571 59.739 58.200 -0.054 0.000 1.068 173 S CB 0.030 63.208 63.200 -0.036 0.000 0.918 173 S HN 0.479 nan 8.310 nan 0.000 0.448 174 K N 1.537 121.900 120.400 -0.061 0.000 2.056 174 K HA 0.034 4.364 4.320 0.015 0.000 0.205 174 K C 1.417 177.975 176.600 -0.069 0.000 1.035 174 K CA 1.886 58.140 56.287 -0.055 0.000 0.955 174 K CB -0.801 31.673 32.500 -0.045 0.000 0.769 174 K HN 0.574 nan 8.250 nan 0.000 0.447 175 D N -0.765 119.587 120.400 -0.081 0.000 2.349 175 D HA 0.077 4.726 4.640 0.015 0.000 0.214 175 D C -0.409 175.812 176.300 -0.132 0.000 1.063 175 D CA 0.276 54.222 54.000 -0.089 0.000 0.847 175 D CB 0.074 40.835 40.800 -0.065 0.000 0.933 175 D HN 0.091 nan 8.370 nan 0.000 0.513 176 S N -0.836 114.767 115.700 -0.160 0.000 3.521 176 S HA -0.198 4.281 4.470 0.015 0.000 0.328 176 S C 0.666 175.105 174.600 -0.269 0.000 1.165 176 S CA 1.070 59.136 58.200 -0.224 0.000 0.941 176 S CB -2.746 60.327 63.200 -0.213 0.000 0.951 176 S HN 0.835 nan 8.310 nan 0.000 0.539 177 T N -1.742 112.669 114.554 -0.239 0.000 2.880 177 T HA 0.747 5.106 4.350 0.015 0.000 0.279 177 T C -0.353 174.075 174.700 -0.453 0.000 0.990 177 T CA -0.565 61.428 62.100 -0.179 0.000 0.938 177 T CB 0.845 69.667 68.868 -0.078 0.000 1.206 177 T HN 0.171 nan 8.240 nan 0.000 0.573 178 Y N -0.987 119.122 120.300 -0.319 0.000 2.512 178 Y HA 0.645 5.209 4.550 0.024 0.000 0.348 178 Y C 0.208 175.652 175.900 -0.759 0.000 0.990 178 Y CA -0.798 57.005 58.100 -0.494 0.000 1.033 178 Y CB 2.801 40.907 38.460 -0.590 0.000 1.259 178 Y HN 0.809 nan 8.280 nan 0.000 0.461 179 S N 2.907 118.510 115.700 -0.161 0.000 2.632 179 S HA 0.744 5.224 4.470 0.015 0.000 0.289 179 S C -1.303 173.454 174.600 0.261 0.000 1.115 179 S CA -0.883 57.339 58.200 0.036 0.000 0.889 179 S CB 2.097 65.325 63.200 0.047 0.000 1.116 179 S HN 0.642 nan 8.310 nan 0.000 0.486 180 M N 1.717 121.543 119.600 0.377 0.000 2.520 180 M HA 0.532 5.021 4.480 0.015 0.000 0.283 180 M C -1.660 174.766 176.300 0.211 0.000 1.237 180 M CA -0.360 55.084 55.300 0.239 0.000 0.885 180 M CB 2.234 35.010 32.600 0.293 0.000 1.727 180 M HN 0.677 nan 8.290 nan 0.000 0.468 181 S N 1.412 117.157 115.700 0.075 0.000 2.500 181 S HA 0.727 5.206 4.470 0.015 0.000 0.301 181 S C -1.483 173.092 174.600 -0.042 0.000 1.092 181 S CA -0.387 57.900 58.200 0.145 0.000 1.030 181 S CB 1.824 65.184 63.200 0.267 0.000 1.031 181 S HN 0.686 nan 8.310 nan 0.000 0.483 182 S N 2.666 118.382 115.700 0.026 0.000 2.594 182 S HA 0.689 5.168 4.470 0.015 0.000 0.296 182 S C -1.229 173.517 174.600 0.244 0.000 1.124 182 S CA -0.399 57.882 58.200 0.135 0.000 1.011 182 S CB 1.348 64.694 63.200 0.243 0.000 1.016 182 S HN 0.742 nan 8.310 nan 0.000 0.485 183 T N 4.773 119.380 114.554 0.089 0.000 2.812 183 T HA 0.433 4.792 4.350 0.015 0.000 0.282 183 T C -0.930 173.567 174.700 -0.339 0.000 0.990 183 T CA -0.430 61.614 62.100 -0.094 0.000 0.960 183 T CB 1.114 69.914 68.868 -0.113 0.000 0.948 183 T HN 0.516 nan 8.240 nan 0.000 0.438 184 L N 4.135 124.890 121.223 -0.779 0.000 2.260 184 L HA 0.524 4.873 4.340 0.015 0.000 0.289 184 L C -0.184 176.412 176.870 -0.456 0.000 1.057 184 L CA 0.264 54.601 54.840 -0.838 0.000 0.811 184 L CB 0.584 41.800 42.059 -1.405 0.000 1.184 184 L HN 0.564 nan 8.230 nan 0.000 0.429 185 T N 6.839 121.221 114.554 -0.287 0.000 2.758 185 T HA 0.595 4.954 4.350 0.015 0.000 0.285 185 T C -0.008 174.609 174.700 -0.139 0.000 0.981 185 T CA -0.271 61.711 62.100 -0.196 0.000 0.965 185 T CB 0.530 69.314 68.868 -0.141 0.000 0.927 185 T HN 0.467 nan 8.240 nan 0.000 0.448 186 L N 2.088 123.238 121.223 -0.122 0.000 2.271 186 L HA 0.669 5.018 4.340 0.015 0.000 0.265 186 L C 0.958 177.807 176.870 -0.035 0.000 1.013 186 L CA -1.344 53.469 54.840 -0.045 0.000 0.820 186 L CB 1.494 43.564 42.059 0.018 0.000 1.352 186 L HN 0.577 nan 8.230 nan 0.000 0.443 187 T N -3.318 111.243 114.554 0.013 0.000 2.913 187 T HA 0.158 4.517 4.350 0.015 0.000 0.287 187 T C 0.790 175.522 174.700 0.052 0.000 1.008 187 T CA -0.681 61.430 62.100 0.017 0.000 1.067 187 T CB 1.610 70.496 68.868 0.030 0.000 0.996 187 T HN 0.698 nan 8.240 nan 0.000 0.513 188 K N 0.917 121.339 120.400 0.036 0.000 2.089 188 K HA -0.278 4.051 4.320 0.015 0.000 0.210 188 K C 1.533 178.219 176.600 0.144 0.000 1.048 188 K CA 2.255 58.594 56.287 0.086 0.000 0.926 188 K CB -0.383 32.146 32.500 0.049 0.000 0.714 188 K HN 0.724 nan 8.250 nan 0.000 0.448 189 D N 0.292 120.747 120.400 0.092 0.000 2.084 189 D HA -0.170 4.480 4.640 0.015 0.000 0.194 189 D C 1.832 178.194 176.300 0.103 0.000 0.990 189 D CA 1.346 55.394 54.000 0.080 0.000 0.826 189 D CB -0.003 40.826 40.800 0.049 0.000 0.971 189 D HN 0.332 nan 8.370 nan 0.000 0.453 190 E N -1.289 118.987 120.200 0.127 0.000 2.110 190 E HA -0.233 4.126 4.350 0.015 0.000 0.193 190 E C 1.948 178.723 176.600 0.292 0.000 0.988 190 E CA 0.633 57.144 56.400 0.184 0.000 0.804 190 E CB -0.170 29.637 29.700 0.178 0.000 0.745 190 E HN 0.397 nan 8.360 nan 0.000 0.458 191 Y N 1.734 122.115 120.300 0.136 0.000 2.165 191 Y HA -0.177 4.382 4.550 0.015 0.000 0.286 191 Y C 1.609 177.630 175.900 0.201 0.000 1.155 191 Y CA 1.933 60.130 58.100 0.161 0.000 1.164 191 Y CB -0.004 38.450 38.460 -0.009 0.000 0.978 191 Y HN 0.036 nan 8.280 nan 0.000 0.513 192 E N -0.254 120.001 120.200 0.092 0.000 2.516 192 E HA -0.125 4.234 4.350 0.015 0.000 0.199 192 E C 1.910 178.475 176.600 -0.057 0.000 1.069 192 E CA 0.245 56.630 56.400 -0.025 0.000 0.876 192 E CB -0.047 29.683 29.700 0.049 0.000 0.843 192 E HN 0.440 nan 8.360 nan 0.000 0.530 193 R N 0.326 120.792 120.500 -0.055 0.000 2.290 193 R HA 0.032 4.382 4.340 0.015 0.000 0.197 193 R C 0.252 176.285 176.300 -0.446 0.000 0.913 193 R CA 0.322 56.287 56.100 -0.225 0.000 1.040 193 R CB 0.459 30.619 30.300 -0.234 0.000 0.992 193 R HN 0.109 nan 8.270 nan 0.000 0.500 194 H N -1.575 117.479 119.070 -0.028 0.000 2.834 194 H HA 0.178 4.744 4.556 0.016 0.000 0.369 194 H C -0.438 174.793 175.328 -0.162 0.000 1.174 194 H CA -0.665 55.313 56.048 -0.116 0.000 1.165 194 H CB 2.166 31.825 29.762 -0.171 0.000 1.820 194 H HN -0.056 nan 8.280 nan 0.000 0.558 195 N N -0.310 118.295 118.700 -0.159 0.000 2.474 195 N HA -0.075 4.675 4.740 0.015 0.000 0.224 195 N C -0.192 175.153 175.510 -0.275 0.000 1.092 195 N CA 0.202 53.169 53.050 -0.139 0.000 0.844 195 N CB 0.805 39.241 38.487 -0.085 0.000 1.381 195 N HN 0.355 nan 8.380 nan 0.000 0.458 196 S N 0.139 115.552 115.700 -0.478 0.000 2.422 196 S HA 0.402 4.882 4.470 0.015 0.000 0.308 196 S C -1.544 172.635 174.600 -0.701 0.000 1.097 196 S CA -0.518 57.425 58.200 -0.429 0.000 1.099 196 S CB -0.213 62.837 63.200 -0.249 0.000 0.976 196 S HN 0.183 nan 8.310 nan 0.000 0.471 197 Y N 2.705 122.788 120.300 -0.362 0.000 2.328 197 Y HA 0.479 5.038 4.550 0.014 0.000 0.336 197 Y C 0.471 176.293 175.900 -0.131 0.000 0.960 197 Y CA -0.692 57.256 58.100 -0.253 0.000 1.134 197 Y CB 2.341 40.556 38.460 -0.408 0.000 1.166 197 Y HN 0.515 nan 8.280 nan 0.000 0.464 198 T N 2.804 117.447 114.554 0.148 0.000 2.879 198 T HA 0.428 4.787 4.350 0.015 0.000 0.290 198 T C -0.939 173.682 174.700 -0.130 0.000 0.993 198 T CA -0.724 61.386 62.100 0.018 0.000 0.975 198 T CB 0.498 69.339 68.868 -0.045 0.000 0.981 198 T HN 0.785 nan 8.240 nan 0.000 0.439 199 c N 2.439 120.777 118.600 -0.437 0.000 2.351 199 c HA 0.860 5.439 4.570 0.015 0.000 0.326 199 c C -0.344 173.475 174.090 -0.453 0.000 1.272 199 c CA -0.660 55.140 56.329 -0.883 0.000 1.650 199 c CB 0.357 41.952 42.510 -1.524 0.000 2.257 199 c HN 1.020 nan 8.230 nan 0.000 0.505 200 E N 2.502 122.469 120.200 -0.388 0.000 2.283 200 E HA 0.608 4.967 4.350 0.015 0.000 0.258 200 E C -0.769 175.721 176.600 -0.183 0.000 0.893 200 E CA -0.195 56.074 56.400 -0.218 0.000 0.798 200 E CB 1.679 31.288 29.700 -0.152 0.000 1.242 200 E HN 1.098 nan 8.360 nan 0.000 0.414 201 A N 3.178 125.907 122.820 -0.152 0.000 2.325 201 A HA 0.700 5.029 4.320 0.015 0.000 0.333 201 A C -0.503 177.032 177.584 -0.082 0.000 1.155 201 A CA -0.492 51.466 52.037 -0.132 0.000 0.814 201 A CB 2.047 20.950 19.000 -0.162 0.000 1.206 201 A HN 0.438 nan 8.150 nan 0.000 0.482 202 T N 0.994 115.513 114.554 -0.058 0.000 2.881 202 T HA 0.579 4.938 4.350 0.015 0.000 0.290 202 T C -1.415 173.300 174.700 0.025 0.000 1.000 202 T CA -0.335 61.754 62.100 -0.019 0.000 0.978 202 T CB 0.545 69.399 68.868 -0.022 0.000 0.997 202 T HN 0.782 nan 8.240 nan 0.000 0.443 203 H N 3.180 122.196 119.070 -0.090 0.000 3.038 203 H HA 0.297 4.860 4.556 0.012 0.000 0.362 203 H C 0.785 176.089 175.328 -0.040 0.000 1.167 203 H CA -0.552 55.441 56.048 -0.092 0.000 1.197 203 H CB 1.978 31.652 29.762 -0.147 0.000 1.840 203 H HN 0.710 nan 8.280 nan 0.000 0.540 204 K N 0.999 121.071 120.400 -0.547 0.000 2.206 204 K HA -0.253 4.076 4.320 0.015 0.000 0.211 204 K C 1.462 177.952 176.600 -0.183 0.000 1.047 204 K CA 2.932 58.994 56.287 -0.375 0.000 0.933 204 K CB -0.076 32.154 32.500 -0.449 0.000 0.721 204 K HN 0.702 nan 8.250 nan 0.000 0.471 205 T N -2.392 112.103 114.554 -0.098 0.000 2.995 205 T HA -0.020 4.340 4.350 0.015 0.000 0.269 205 T C 0.911 175.646 174.700 0.058 0.000 1.091 205 T CA 0.544 62.687 62.100 0.071 0.000 1.128 205 T CB -0.047 68.963 68.868 0.236 0.000 0.891 205 T HN 0.260 nan 8.240 nan 0.000 0.492 206 S N 0.471 116.197 115.700 0.043 0.000 2.564 206 S HA 0.480 4.959 4.470 0.015 0.000 0.274 206 S C 0.773 175.376 174.600 0.005 0.000 1.124 206 S CA -0.089 58.126 58.200 0.024 0.000 0.869 206 S CB 1.738 64.955 63.200 0.029 0.000 1.105 206 S HN 0.273 nan 8.310 nan 0.000 0.472 207 T N -0.341 114.212 114.554 -0.001 0.000 3.088 207 T HA 0.210 4.569 4.350 0.015 0.000 0.259 207 T C 0.501 175.196 174.700 -0.009 0.000 1.122 207 T CA 0.284 62.379 62.100 -0.009 0.000 1.095 207 T CB -0.455 68.408 68.868 -0.009 0.000 0.930 207 T HN 0.578 nan 8.240 nan 0.000 0.508 208 S N 3.869 119.566 115.700 -0.005 0.000 2.457 208 S HA 0.508 4.987 4.470 0.015 0.000 0.289 208 S C -2.617 171.976 174.600 -0.012 0.000 1.163 208 S CA -1.407 56.788 58.200 -0.009 0.000 1.078 208 S CB 1.135 64.330 63.200 -0.007 0.000 0.987 208 S HN 0.300 nan 8.310 nan 0.000 0.482 209 P HA 0.108 nan 4.420 nan 0.000 0.266 209 P C -0.798 176.481 177.300 -0.036 0.000 1.193 209 P CA -0.261 62.819 63.100 -0.033 0.000 0.770 209 P CB 0.228 31.903 31.700 -0.043 0.000 0.836 210 I N 2.483 123.025 120.570 -0.047 0.000 2.352 210 I HA 0.101 4.280 4.170 0.015 0.000 0.290 210 I C 0.370 176.443 176.117 -0.074 0.000 1.036 210 I CA -0.186 61.084 61.300 -0.050 0.000 1.336 210 I CB 0.778 38.746 38.000 -0.052 0.000 1.407 210 I HN 0.034 nan 8.210 nan 0.000 0.497 211 V N 7.069 126.946 119.914 -0.062 0.000 2.435 211 V HA 0.532 4.661 4.120 0.015 0.000 0.290 211 V C 0.079 176.135 176.094 -0.064 0.000 1.030 211 V CA -0.772 61.484 62.300 -0.073 0.000 0.881 211 V CB 1.506 33.297 31.823 -0.054 0.000 0.983 211 V HN 0.506 nan 8.190 nan 0.000 0.445 212 K N 3.243 123.594 120.400 -0.082 0.000 2.471 212 K HA 0.707 5.036 4.320 0.015 0.000 0.252 212 K C -0.635 175.955 176.600 -0.017 0.000 0.938 212 K CA -0.271 55.987 56.287 -0.048 0.000 0.796 212 K CB 2.293 34.754 32.500 -0.064 0.000 1.161 212 K HN 0.915 nan 8.250 nan 0.000 0.425 213 S N 1.425 117.149 115.700 0.040 0.000 2.685 213 S HA 0.839 5.318 4.470 0.015 0.000 0.282 213 S C -0.725 174.000 174.600 0.209 0.000 1.159 213 S CA -0.890 57.360 58.200 0.084 0.000 0.833 213 S CB 1.421 64.615 63.200 -0.009 0.000 1.151 213 S HN 0.463 nan 8.310 nan 0.000 0.485 214 F N -1.014 119.005 119.950 0.116 0.000 2.664 214 F HA 0.755 5.290 4.527 0.014 0.000 0.317 214 F C -1.243 174.650 175.800 0.156 0.000 1.108 214 F CA -1.111 56.957 58.000 0.114 0.000 0.957 214 F CB 1.116 40.185 39.000 0.114 0.000 1.365 214 F HN 0.475 nan 8.300 nan 0.000 0.475 215 N N 1.706 120.543 118.700 0.229 0.000 2.392 215 N HA 0.271 5.020 4.740 0.015 0.000 0.283 215 N C 0.570 176.265 175.510 0.309 0.000 1.003 215 N CA -0.674 52.453 53.050 0.129 0.000 0.892 215 N CB 2.399 40.928 38.487 0.070 0.000 1.193 215 N HN 0.867 nan 8.380 nan 0.000 0.487 216 R N 2.726 123.376 120.500 0.250 0.000 2.083 216 R HA -0.180 4.169 4.340 0.015 0.000 0.237 216 R C 1.395 177.795 176.300 0.167 0.000 1.137 216 R CA 1.754 58.011 56.100 0.262 0.000 0.951 216 R CB -0.124 30.137 30.300 -0.066 0.000 0.851 216 R HN 0.633 nan 8.270 nan 0.000 0.434 217 N N 0.627 119.379 118.700 0.087 0.000 2.430 217 N HA -0.204 4.545 4.740 0.015 0.000 0.186 217 N C 0.613 176.167 175.510 0.074 0.000 1.032 217 N CA 1.637 54.721 53.050 0.057 0.000 0.893 217 N CB -0.134 38.368 38.487 0.025 0.000 0.957 217 N HN 0.554 nan 8.380 nan 0.000 0.442 218 E N -0.447 119.816 120.200 0.105 0.000 2.415 218 E HA 0.118 4.477 4.350 0.015 0.000 0.197 218 E C 0.502 177.161 176.600 0.099 0.000 1.007 218 E CA -0.301 56.155 56.400 0.094 0.000 0.890 218 E CB 0.368 30.126 29.700 0.097 0.000 0.891 218 E HN 0.271 nan 8.360 nan 0.000 0.496 219 C N 0.000 119.380 119.300 0.133 0.000 2.653 219 C HA 0.000 4.469 4.460 0.015 0.000 0.325 219 C CA 0.000 59.079 59.018 0.101 0.000 1.963 219 C CB 0.000 27.816 27.740 0.127 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568