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 2qr0_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ YSYYPFTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 0.000 176.287 176.300 -0.022 0.000 2.045 1 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 2 I N 1.703 122.267 120.570 -0.009 0.000 2.352 2 I HA 0.244 4.414 4.170 0.000 0.000 0.290 2 I C 0.207 176.337 176.117 0.023 0.000 1.036 2 I CA -0.051 61.251 61.300 0.003 0.000 1.336 2 I CB 1.008 39.006 38.000 -0.005 0.000 1.407 2 I HN 0.181 nan 8.210 nan 0.000 0.497 3 Q N 6.029 125.845 119.800 0.026 0.000 2.331 3 Q HA 0.480 4.821 4.340 0.000 0.000 0.257 3 Q C -1.017 175.007 176.000 0.040 0.000 0.957 3 Q CA -0.370 55.456 55.803 0.038 0.000 0.923 3 Q CB 0.957 29.719 28.738 0.039 0.000 1.212 3 Q HN 0.388 nan 8.270 nan 0.000 0.443 4 M N 2.619 122.243 119.600 0.039 0.000 2.113 4 M HA 0.330 4.810 4.480 0.000 0.000 0.352 4 M C -0.701 175.639 176.300 0.067 0.000 1.170 4 M CA -0.153 55.169 55.300 0.035 0.000 1.053 4 M CB 1.067 33.658 32.600 -0.014 0.000 1.601 4 M HN 0.452 nan 8.290 nan 0.000 0.459 5 T N 3.539 118.142 114.554 0.082 0.000 2.842 5 T HA 0.415 4.765 4.350 0.000 0.000 0.308 5 T C 0.070 174.840 174.700 0.117 0.000 1.041 5 T CA -0.629 61.526 62.100 0.093 0.000 0.964 5 T CB 1.016 69.932 68.868 0.080 0.000 0.972 5 T HN 0.490 nan 8.240 nan 0.000 0.460 6 Q N 1.765 121.644 119.800 0.130 0.000 2.259 6 Q HA 0.588 4.928 4.340 0.000 0.000 0.249 6 Q C -0.216 175.867 176.000 0.137 0.000 0.914 6 Q CA -0.449 55.453 55.803 0.166 0.000 0.904 6 Q CB 1.328 30.180 28.738 0.188 0.000 1.213 6 Q HN 0.628 nan 8.270 nan 0.000 0.428 7 S N 2.654 118.440 115.700 0.143 0.000 2.547 7 S HA 0.635 5.105 4.470 0.000 0.000 0.281 7 S C -2.621 172.038 174.600 0.098 0.000 1.118 7 S CA -1.608 56.655 58.200 0.105 0.000 0.947 7 S CB 1.239 64.491 63.200 0.086 0.000 1.053 7 S HN 0.299 nan 8.310 nan 0.000 0.482 8 P HA 0.443 nan 4.420 nan 0.000 0.297 8 P C 0.269 177.616 177.300 0.078 0.000 1.303 8 P CA -0.466 62.675 63.100 0.069 0.000 0.753 8 P CB 0.471 32.205 31.700 0.056 0.000 1.281 9 S N -1.527 114.215 115.700 0.070 0.000 2.371 9 S HA 0.049 4.519 4.470 0.000 0.000 0.219 9 S C 1.045 175.687 174.600 0.070 0.000 1.040 9 S CA 0.819 59.060 58.200 0.069 0.000 0.958 9 S CB -0.471 62.767 63.200 0.063 0.000 0.860 9 S HN 0.709 nan 8.310 nan 0.000 0.487 10 S N 0.469 116.212 115.700 0.071 0.000 2.751 10 S HA 0.832 5.302 4.470 0.000 0.000 0.310 10 S C -1.211 173.438 174.600 0.082 0.000 1.128 10 S CA -0.740 57.510 58.200 0.084 0.000 0.931 10 S CB 1.867 65.118 63.200 0.086 0.000 1.177 10 S HN 0.342 nan 8.310 nan 0.000 0.530 11 L N 0.789 122.071 121.223 0.097 0.000 2.830 11 L HA 0.606 4.946 4.340 0.000 0.000 0.259 11 L C -1.268 175.668 176.870 0.110 0.000 0.926 11 L CA 0.117 55.008 54.840 0.086 0.000 0.993 11 L CB 1.392 43.489 42.059 0.064 0.000 1.589 11 L HN 1.137 nan 8.230 nan 0.000 0.460 12 S N 3.428 119.188 115.700 0.099 0.000 2.500 12 S HA 1.061 5.531 4.470 0.000 0.000 0.301 12 S C -0.539 174.108 174.600 0.077 0.000 1.092 12 S CA 0.070 58.339 58.200 0.115 0.000 1.030 12 S CB 1.912 65.199 63.200 0.145 0.000 1.031 12 S HN 1.739 nan 8.310 nan 0.000 0.483 13 A N 2.081 124.940 122.820 0.065 0.000 2.566 13 A HA 0.876 5.196 4.320 0.000 0.000 0.292 13 A C -0.120 177.475 177.584 0.018 0.000 1.112 13 A CA -0.865 51.190 52.037 0.030 0.000 0.707 13 A CB 1.276 20.279 19.000 0.005 0.000 1.302 13 A HN 0.845 nan 8.150 nan 0.000 0.409 14 S N -0.658 115.041 115.700 -0.003 0.000 2.645 14 S HA 0.451 4.921 4.470 0.000 0.000 0.266 14 S C 0.160 174.741 174.600 -0.032 0.000 1.258 14 S CA -0.526 57.660 58.200 -0.023 0.000 0.990 14 S CB 1.077 64.263 63.200 -0.024 0.000 0.967 14 S HN 0.705 nan 8.310 nan 0.000 0.556 15 V N 1.855 121.742 119.914 -0.045 0.000 2.485 15 V HA 0.441 4.561 4.120 0.000 0.000 0.287 15 V C 1.400 177.469 176.094 -0.042 0.000 1.022 15 V CA 1.146 63.420 62.300 -0.043 0.000 1.067 15 V CB -0.383 31.411 31.823 -0.049 0.000 0.967 15 V HN 1.258 nan 8.190 nan 0.000 0.479 16 G N 3.942 112.714 108.800 -0.047 0.000 2.213 16 G HA2 -0.192 3.768 3.960 0.000 0.000 0.236 16 G HA3 -0.192 3.768 3.960 0.000 0.000 0.236 16 G C -0.039 174.827 174.900 -0.057 0.000 0.991 16 G CA 0.025 45.094 45.100 -0.052 0.000 0.629 16 G HN 0.672 nan 8.290 nan 0.000 0.517 17 D N 0.058 120.427 120.400 -0.053 0.000 2.360 17 D HA 0.508 5.148 4.640 0.000 0.000 0.242 17 D C 0.861 177.117 176.300 -0.074 0.000 1.184 17 D CA -0.052 53.917 54.000 -0.053 0.000 0.930 17 D CB 0.405 41.182 40.800 -0.039 0.000 1.161 17 D HN 0.325 nan 8.370 nan 0.000 0.447 18 R N 0.458 120.915 120.500 -0.072 0.000 2.265 18 R HA 0.482 4.822 4.340 0.000 0.000 0.319 18 R C -1.296 174.948 176.300 -0.093 0.000 1.006 18 R CA -0.542 55.503 56.100 -0.091 0.000 0.880 18 R CB 0.658 30.911 30.300 -0.078 0.000 1.077 18 R HN 0.148 nan 8.270 nan 0.000 0.454 19 V N 3.377 123.214 119.914 -0.128 0.000 2.555 19 V HA 0.418 4.538 4.120 0.000 0.000 0.302 19 V C -0.548 175.453 176.094 -0.155 0.000 1.038 19 V CA -0.544 61.677 62.300 -0.130 0.000 0.887 19 V CB 2.277 34.006 31.823 -0.156 0.000 0.991 19 V HN 0.861 nan 8.190 nan 0.000 0.434 20 T N 5.325 119.805 114.554 -0.123 0.000 2.864 20 T HA 0.642 4.992 4.350 0.000 0.000 0.299 20 T C -0.553 174.084 174.700 -0.105 0.000 1.011 20 T CA -0.202 61.823 62.100 -0.124 0.000 0.975 20 T CB 0.985 69.805 68.868 -0.080 0.000 0.962 20 T HN 0.342 nan 8.240 nan 0.000 0.448 21 I N 3.691 124.165 120.570 -0.159 0.000 2.378 21 I HA 0.426 4.596 4.170 0.000 0.000 0.291 21 I C 0.715 176.831 176.117 -0.001 0.000 0.992 21 I CA -0.670 60.583 61.300 -0.079 0.000 1.154 21 I CB 1.806 39.730 38.000 -0.126 0.000 1.315 21 I HN 0.700 nan 8.210 nan 0.000 0.448 22 T N 2.223 116.857 114.554 0.132 0.000 2.925 22 T HA 0.553 4.903 4.350 0.000 0.000 0.285 22 T C -0.683 174.229 174.700 0.353 0.000 1.021 22 T CA -0.760 61.474 62.100 0.223 0.000 1.042 22 T CB 1.783 70.730 68.868 0.132 0.000 1.037 22 T HN 0.683 nan 8.240 nan 0.000 0.481 23 c N 3.648 122.501 118.600 0.421 0.000 2.505 23 c HA 0.681 5.251 4.570 0.000 0.000 0.342 23 c C -0.330 173.940 174.090 0.300 0.000 1.121 23 c CA -0.699 55.831 56.329 0.335 0.000 1.306 23 c CB 0.220 42.888 42.510 0.263 0.000 1.897 23 c HN 1.158 nan 8.230 nan 0.000 0.446 24 R N 4.487 125.107 120.500 0.201 0.000 2.255 24 R HA 0.696 5.036 4.340 0.000 0.000 0.326 24 R C -0.028 176.364 176.300 0.154 0.000 0.986 24 R CA -0.040 56.161 56.100 0.168 0.000 0.847 24 R CB 1.303 31.668 30.300 0.108 0.000 1.111 24 R HN 0.918 nan 8.270 nan 0.000 0.452 25 A N 2.488 125.426 122.820 0.196 0.000 2.316 25 A HA 0.229 4.549 4.320 0.000 0.000 0.284 25 A C 1.127 178.767 177.584 0.094 0.000 1.115 25 A CA -0.217 51.910 52.037 0.150 0.000 0.812 25 A CB 1.125 20.268 19.000 0.239 0.000 1.064 25 A HN 0.981 nan 8.150 nan 0.000 0.489 26 S N 1.120 116.857 115.700 0.062 0.000 2.355 26 S HA -0.066 4.404 4.470 0.000 0.000 0.222 26 S C 0.745 175.367 174.600 0.037 0.000 1.031 26 S CA 1.243 59.468 58.200 0.042 0.000 0.993 26 S CB -0.393 62.825 63.200 0.029 0.000 0.859 26 S HN 0.960 nan 8.310 nan 0.000 0.453 27 Q N 1.015 120.838 119.800 0.038 0.000 2.456 27 Q HA 0.553 4.893 4.340 0.000 0.000 0.283 27 Q C -0.943 175.087 176.000 0.050 0.000 1.084 27 Q CA -0.833 54.990 55.803 0.033 0.000 0.801 27 Q CB 1.477 30.225 28.738 0.017 0.000 1.434 27 Q HN 0.288 nan 8.270 nan 0.000 0.419 28 S N 0.095 115.823 115.700 0.046 0.000 2.626 28 S HA 0.021 4.491 4.470 0.000 0.000 0.303 28 S C 0.565 175.207 174.600 0.070 0.000 1.256 28 S CA -0.202 58.036 58.200 0.064 0.000 1.069 28 S CB 0.375 63.600 63.200 0.043 0.000 0.807 28 S HN 0.504 nan 8.310 nan 0.000 0.500 29 V N 3.026 123.007 119.914 0.113 0.000 3.643 29 V HA 0.140 4.261 4.120 0.000 0.000 0.280 29 V C 1.115 177.239 176.094 0.050 0.000 1.351 29 V CA 0.745 63.076 62.300 0.052 0.000 1.073 29 V CB -1.671 30.143 31.823 -0.015 0.000 0.863 29 V HN 1.442 nan 8.190 nan 0.000 0.436 30 S N 1.172 116.935 115.700 0.105 0.000 3.569 30 S HA -0.235 4.235 4.470 0.000 0.000 0.635 30 S C 0.515 175.209 174.600 0.157 0.000 2.396 30 S CA 0.476 58.736 58.200 0.101 0.000 2.612 30 S CB -1.555 61.683 63.200 0.063 0.000 0.331 30 S HN 1.479 nan 8.310 nan 0.000 1.764 31 S N 0.604 116.374 115.700 0.117 0.000 3.149 31 S HA 0.647 5.117 4.470 0.000 0.000 0.228 31 S C 0.212 174.812 174.600 0.000 0.000 1.393 31 S CA 0.053 58.336 58.200 0.138 0.000 1.224 31 S CB -0.047 63.226 63.200 0.122 0.000 1.112 31 S HN 1.921 nan 8.310 nan 0.000 0.502 32 A N 1.262 123.970 122.820 -0.186 0.000 3.215 32 A HA 0.674 4.994 4.320 0.000 0.000 0.320 32 A C -0.323 176.590 177.584 -1.118 0.000 1.084 32 A CA -0.519 51.213 52.037 -0.508 0.000 0.969 32 A CB 0.169 18.955 19.000 -0.356 0.000 1.064 32 A HN 0.474 nan 8.150 nan 0.000 0.513 33 V N 0.147 119.598 119.914 -0.770 0.000 2.876 33 V HA 0.862 4.982 4.120 0.000 0.000 0.312 33 V C 0.102 175.995 176.094 -0.334 0.000 1.085 33 V CA -0.292 61.547 62.300 -0.769 0.000 0.945 33 V CB 1.862 33.069 31.823 -1.027 0.000 1.017 33 V HN 0.872 nan 8.190 nan 0.000 0.428 34 A N 2.680 125.339 122.820 -0.269 0.000 2.454 34 A HA 0.923 5.243 4.320 0.000 0.000 0.302 34 A C -2.024 175.420 177.584 -0.234 0.000 1.079 34 A CA -0.566 51.430 52.037 -0.067 0.000 0.731 34 A CB 1.364 20.432 19.000 0.113 0.000 1.299 34 A HN 0.783 nan 8.150 nan 0.000 0.413 35 W N 0.161 121.432 121.300 -0.049 0.000 2.632 35 W HA 0.679 5.339 4.660 0.000 0.000 0.328 35 W C -0.981 175.487 176.519 -0.086 0.000 1.044 35 W CA 0.048 57.443 57.345 0.083 0.000 1.225 35 W CB 1.510 31.034 29.460 0.106 0.000 1.396 35 W HN 0.646 nan 8.180 nan 0.000 0.499 36 Y N 0.824 121.364 120.300 0.400 0.000 2.598 36 Y HA 0.446 4.997 4.550 0.000 0.000 0.340 36 Y C -0.141 175.868 175.900 0.181 0.000 1.038 36 Y CA -1.336 56.909 58.100 0.241 0.000 1.100 36 Y CB 2.270 40.874 38.460 0.240 0.000 1.281 36 Y HN 0.240 nan 8.280 nan 0.000 0.488 37 Q N 2.381 122.258 119.800 0.128 0.000 2.337 37 Q HA 0.241 4.581 4.340 0.000 0.000 0.264 37 Q C -1.726 174.183 176.000 -0.151 0.000 1.007 37 Q CA -0.647 55.018 55.803 -0.230 0.000 0.727 37 Q CB 1.733 30.269 28.738 -0.336 0.000 1.256 37 Q HN 0.783 nan 8.270 nan 0.000 0.467 38 Q N 3.642 123.351 119.800 -0.152 0.000 2.372 38 Q HA 0.290 4.630 4.340 0.000 0.000 0.259 38 Q C -1.028 174.856 176.000 -0.193 0.000 0.993 38 Q CA -0.502 55.252 55.803 -0.083 0.000 0.854 38 Q CB 1.079 29.865 28.738 0.080 0.000 1.231 38 Q HN 0.382 nan 8.270 nan 0.000 0.462 39 K N 3.318 123.614 120.400 -0.174 0.000 2.187 39 K HA 0.243 4.564 4.320 0.000 0.000 0.247 39 K C -2.443 174.087 176.600 -0.117 0.000 1.019 39 K CA -1.265 54.910 56.287 -0.186 0.000 0.893 39 K CB 0.231 32.673 32.500 -0.096 0.000 1.025 39 K HN 0.399 nan 8.250 nan 0.000 0.500 40 P HA 0.125 nan 4.420 nan 0.000 0.276 40 P C -0.079 177.228 177.300 0.012 0.000 1.235 40 P CA 0.212 63.312 63.100 -0.000 0.000 0.772 40 P CB 0.811 32.569 31.700 0.096 0.000 0.871 41 G N 1.662 110.464 108.800 0.005 0.000 2.153 41 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 41 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 41 G C 0.028 174.922 174.900 -0.011 0.000 0.994 41 G CA 0.070 45.171 45.100 0.001 0.000 0.698 41 G HN 0.565 nan 8.290 nan 0.000 0.521 42 K N -0.773 119.613 120.400 -0.023 0.000 2.466 42 K HA 0.787 5.107 4.320 0.000 0.000 0.260 42 K C 0.182 176.755 176.600 -0.045 0.000 1.011 42 K CA -0.389 55.880 56.287 -0.030 0.000 0.871 42 K CB 1.951 34.436 32.500 -0.025 0.000 1.404 42 K HN 0.519 nan 8.250 nan 0.000 0.450 43 A N 1.564 124.356 122.820 -0.046 0.000 2.304 43 A HA 0.495 4.815 4.320 0.000 0.000 0.271 43 A C -2.343 175.211 177.584 -0.050 0.000 1.091 43 A CA -1.218 50.782 52.037 -0.062 0.000 0.812 43 A CB -0.465 18.500 19.000 -0.058 0.000 1.056 43 A HN 0.336 nan 8.150 nan 0.000 0.489 44 P HA 0.164 nan 4.420 nan 0.000 0.267 44 P C -0.630 176.705 177.300 0.059 0.000 1.200 44 P CA 0.113 63.222 63.100 0.015 0.000 0.772 44 P CB 0.399 32.085 31.700 -0.024 0.000 0.855 45 K N 2.592 123.030 120.400 0.063 0.000 2.270 45 K HA 0.413 4.733 4.320 0.000 0.000 0.255 45 K C -1.006 175.566 176.600 -0.047 0.000 0.936 45 K CA -0.977 55.307 56.287 -0.004 0.000 0.809 45 K CB 0.831 33.303 32.500 -0.047 0.000 1.131 45 K HN 0.225 nan 8.250 nan 0.000 0.427 46 L N 5.821 126.911 121.223 -0.221 0.000 2.331 46 L HA 0.193 4.533 4.340 0.000 0.000 0.278 46 L C 0.037 176.728 176.870 -0.298 0.000 1.106 46 L CA 0.403 54.942 54.840 -0.503 0.000 0.824 46 L CB 0.649 42.267 42.059 -0.734 0.000 1.142 46 L HN 0.873 nan 8.230 nan 0.000 0.443 47 L N 4.605 125.697 121.223 -0.218 0.000 2.435 47 L HA 0.332 4.672 4.340 0.000 0.000 0.195 47 L C -0.025 176.898 176.870 0.088 0.000 1.072 47 L CA 0.114 54.912 54.840 -0.070 0.000 0.833 47 L CB 0.161 42.152 42.059 -0.112 0.000 1.081 47 L HN 0.436 nan 8.230 nan 0.000 0.485 48 I N -1.053 119.588 120.570 0.117 0.000 2.689 48 I HA 0.315 4.485 4.170 0.000 0.000 0.299 48 I C -0.882 175.368 176.117 0.222 0.000 1.059 48 I CA -0.637 60.779 61.300 0.193 0.000 1.055 48 I CB 2.153 40.311 38.000 0.264 0.000 1.243 48 I HN -0.007 nan 8.210 nan 0.000 0.425 49 Y N 1.111 121.474 120.300 0.106 0.000 2.698 49 Y HA 0.610 5.160 4.550 0.000 0.000 0.332 49 Y C 0.641 176.626 175.900 0.142 0.000 1.119 49 Y CA -1.986 56.182 58.100 0.114 0.000 1.109 49 Y CB 0.680 39.197 38.460 0.095 0.000 1.308 49 Y HN 0.427 nan 8.280 nan 0.000 0.499 50 S N 0.327 116.191 115.700 0.274 0.000 3.425 50 S HA -0.136 4.334 4.470 0.000 0.000 0.377 50 S C 1.071 175.699 174.600 0.047 0.000 0.989 50 S CA 1.876 60.152 58.200 0.126 0.000 1.183 50 S CB -1.730 61.536 63.200 0.110 0.000 0.908 50 S HN 2.133 nan 8.310 nan 0.000 0.472 51 A N -1.562 121.295 122.820 0.063 0.000 3.870 51 A HA -0.355 3.965 4.320 0.000 0.000 0.246 51 A C 1.773 179.476 177.584 0.198 0.000 0.669 51 A CA 2.551 54.692 52.037 0.174 0.000 1.221 51 A CB -2.394 16.772 19.000 0.276 0.000 1.199 51 A HN 1.960 nan 8.150 nan 0.000 0.685 52 S N -1.661 114.080 115.700 0.069 0.000 2.769 52 S HA 0.416 4.886 4.470 0.000 0.000 0.258 52 S C 0.689 175.254 174.600 -0.057 0.000 1.080 52 S CA 1.126 59.345 58.200 0.032 0.000 0.943 52 S CB -0.514 62.704 63.200 0.030 0.000 0.893 52 S HN 2.175 nan 8.310 nan 0.000 0.490 53 S N 2.602 118.182 115.700 -0.201 0.000 2.565 53 S HA 0.619 5.089 4.470 0.000 0.000 0.276 53 S C -0.483 173.941 174.600 -0.294 0.000 1.326 53 S CA -0.661 57.348 58.200 -0.318 0.000 1.045 53 S CB 0.797 63.671 63.200 -0.545 0.000 0.918 53 S HN 0.405 nan 8.310 nan 0.000 0.505 54 L N 3.486 124.651 121.223 -0.097 0.000 2.292 54 L HA 0.435 4.775 4.340 0.000 0.000 0.284 54 L C -0.472 176.518 176.870 0.200 0.000 1.065 54 L CA -0.718 54.157 54.840 0.060 0.000 0.806 54 L CB 0.501 42.600 42.059 0.068 0.000 1.175 54 L HN 0.808 nan 8.230 nan 0.000 0.431 55 Y N 3.338 123.750 120.300 0.186 0.000 2.480 55 Y HA 0.143 4.694 4.550 0.000 0.000 0.338 55 Y C 0.801 176.772 175.900 0.119 0.000 1.220 55 Y CA 0.276 58.517 58.100 0.236 0.000 1.430 55 Y CB 0.882 39.424 38.460 0.136 0.000 1.311 55 Y HN 0.729 nan 8.280 nan 0.000 0.575 56 S N 3.481 118.781 115.700 -0.666 0.000 2.515 56 S HA 0.336 4.806 4.470 0.000 0.000 0.285 56 S C 0.908 175.348 174.600 -0.267 0.000 1.265 56 S CA 0.848 58.786 58.200 -0.437 0.000 1.079 56 S CB -0.918 61.980 63.200 -0.502 0.000 0.877 56 S HN 1.487 nan 8.310 nan 0.000 0.493 57 G N 3.073 111.825 108.800 -0.080 0.000 2.175 57 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 57 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 57 G C 0.010 174.945 174.900 0.058 0.000 0.982 57 G CA -0.022 45.076 45.100 -0.003 0.000 0.641 57 G HN 0.964 nan 8.290 nan 0.000 0.527 58 V N 3.186 123.151 119.914 0.085 0.000 2.498 58 V HA 0.467 4.587 4.120 0.000 0.000 0.279 58 V C -0.906 175.279 176.094 0.151 0.000 1.048 58 V CA -1.313 61.053 62.300 0.111 0.000 0.967 58 V CB 1.213 33.101 31.823 0.109 0.000 0.988 58 V HN 0.258 nan 8.190 nan 0.000 0.473 59 P HA 0.080 nan 4.420 nan 0.000 0.270 59 P C 0.868 178.300 177.300 0.220 0.000 1.223 59 P CA -0.079 63.145 63.100 0.206 0.000 0.785 59 P CB 0.633 32.471 31.700 0.230 0.000 0.923 60 S N 2.176 117.942 115.700 0.111 0.000 2.447 60 S HA -0.180 4.290 4.470 0.000 0.000 0.233 60 S C 1.693 176.312 174.600 0.032 0.000 1.006 60 S CA 0.524 58.766 58.200 0.070 0.000 0.957 60 S CB -0.733 62.484 63.200 0.029 0.000 0.773 60 S HN 0.584 nan 8.310 nan 0.000 0.507 61 R N 0.376 120.858 120.500 -0.030 0.000 2.105 61 R HA -0.005 4.335 4.340 0.000 0.000 0.239 61 R C -0.130 176.019 176.300 -0.252 0.000 1.135 61 R CA 0.673 56.665 56.100 -0.181 0.000 0.967 61 R CB -1.009 29.114 30.300 -0.295 0.000 0.861 61 R HN 0.417 nan 8.270 nan 0.000 0.442 62 F N 2.651 122.583 119.950 -0.029 0.000 2.504 62 F HA 0.120 4.647 4.527 0.000 0.000 0.369 62 F C 0.389 176.155 175.800 -0.058 0.000 1.082 62 F CA 0.230 58.200 58.000 -0.050 0.000 1.216 62 F CB 1.058 40.061 39.000 0.005 0.000 1.108 62 F HN 0.130 nan 8.300 nan 0.000 0.554 63 S N 1.575 117.303 115.700 0.047 0.000 2.649 63 S HA 0.691 5.161 4.470 0.000 0.000 0.274 63 S C -0.555 174.006 174.600 -0.067 0.000 1.176 63 S CA -0.939 57.258 58.200 -0.005 0.000 0.988 63 S CB 1.009 64.189 63.200 -0.034 0.000 1.071 63 S HN 0.902 nan 8.310 nan 0.000 0.478 64 G N 1.525 110.312 108.800 -0.022 0.000 2.425 64 G HA2 0.701 4.661 3.960 0.000 0.000 0.302 64 G HA3 0.701 4.661 3.960 0.000 0.000 0.302 64 G C -0.317 174.615 174.900 0.053 0.000 1.159 64 G CA -0.438 44.664 45.100 0.003 0.000 0.865 64 G HN 1.546 nan 8.290 nan 0.000 0.515 65 S N 0.184 115.947 115.700 0.105 0.000 2.625 65 S HA 0.786 5.256 4.470 0.000 0.000 0.271 65 S C -0.846 173.836 174.600 0.136 0.000 1.161 65 S CA -1.080 57.173 58.200 0.087 0.000 0.820 65 S CB 2.448 65.659 63.200 0.019 0.000 1.137 65 S HN 0.859 nan 8.310 nan 0.000 0.470 66 R N -0.436 120.090 120.500 0.043 0.000 2.771 66 R HA 0.701 5.041 4.340 0.000 0.000 0.274 66 R C -1.419 174.795 176.300 -0.144 0.000 0.987 66 R CA -0.433 55.617 56.100 -0.084 0.000 0.908 66 R CB 2.167 32.443 30.300 -0.039 0.000 1.213 66 R HN 0.755 nan 8.270 nan 0.000 0.468 67 S N 1.657 117.200 115.700 -0.262 0.000 2.472 67 S HA 0.272 4.742 4.470 0.000 0.000 0.191 67 S C 0.218 174.683 174.600 -0.224 0.000 1.244 67 S CA 0.340 58.430 58.200 -0.183 0.000 1.227 67 S CB 0.330 63.456 63.200 -0.123 0.000 1.381 67 S HN 1.025 nan 8.310 nan 0.000 0.394 68 G N 1.833 110.489 108.800 -0.241 0.000 2.258 68 G HA2 -0.324 3.636 3.960 0.000 0.000 0.274 68 G HA3 -0.324 3.636 3.960 0.000 0.000 0.274 68 G C 0.655 175.433 174.900 -0.203 0.000 1.021 68 G CA 1.306 46.297 45.100 -0.182 0.000 0.798 68 G HN 1.662 nan 8.290 nan 0.000 0.507 69 T N -5.784 108.525 114.554 -0.408 0.000 5.075 69 T HA -0.082 4.268 4.350 0.000 0.000 0.268 69 T C -0.210 174.284 174.700 -0.344 0.000 2.128 69 T CA 0.394 62.340 62.100 -0.257 0.000 3.428 69 T CB -0.321 68.509 68.868 -0.063 0.000 0.464 69 T HN 0.303 nan 8.240 nan 0.000 0.786 70 D N 2.229 122.405 120.400 -0.374 0.000 2.347 70 D HA 0.643 5.284 4.640 0.000 0.000 0.235 70 D C -0.805 175.299 176.300 -0.327 0.000 1.149 70 D CA -0.123 53.758 54.000 -0.198 0.000 0.850 70 D CB 0.265 41.014 40.800 -0.085 0.000 1.061 70 D HN 0.333 nan 8.370 nan 0.000 0.487 71 F N 0.684 120.717 119.950 0.139 0.000 2.425 71 F HA 0.498 5.025 4.527 0.000 0.000 0.331 71 F C 0.914 176.922 175.800 0.345 0.000 1.085 71 F CA -0.552 57.589 58.000 0.235 0.000 1.028 71 F CB 1.663 40.812 39.000 0.249 0.000 1.177 71 F HN -0.077 nan 8.300 nan 0.000 0.487 72 T N 3.625 118.446 114.554 0.447 0.000 3.170 72 T HA 0.281 4.631 4.350 0.000 0.000 0.315 72 T C -0.861 173.713 174.700 -0.210 0.000 0.967 72 T CA -0.503 61.675 62.100 0.131 0.000 1.024 72 T CB 0.902 69.792 68.868 0.038 0.000 1.018 72 T HN 0.466 nan 8.240 nan 0.000 0.449 73 L N 3.598 124.334 121.223 -0.812 0.000 2.331 73 L HA 0.542 4.882 4.340 0.000 0.000 0.278 73 L C -0.451 176.108 176.870 -0.517 0.000 1.106 73 L CA 0.053 54.264 54.840 -1.048 0.000 0.824 73 L CB 0.820 41.812 42.059 -1.778 0.000 1.142 73 L HN 0.669 nan 8.230 nan 0.000 0.443 74 T N 5.846 120.193 114.554 -0.344 0.000 2.840 74 T HA 0.460 4.810 4.350 0.000 0.000 0.287 74 T C -0.141 174.404 174.700 -0.258 0.000 0.991 74 T CA -0.302 61.647 62.100 -0.251 0.000 0.964 74 T CB 1.272 70.037 68.868 -0.172 0.000 0.954 74 T HN 0.358 nan 8.240 nan 0.000 0.438 75 I N 3.363 123.748 120.570 -0.308 0.000 2.291 75 I HA 0.146 4.317 4.170 0.000 0.000 0.290 75 I C 1.657 177.594 176.117 -0.300 0.000 1.050 75 I CA -0.372 60.678 61.300 -0.417 0.000 1.245 75 I CB 1.301 39.010 38.000 -0.486 0.000 1.405 75 I HN 0.788 nan 8.210 nan 0.000 0.478 76 S N 2.736 118.275 115.700 -0.269 0.000 2.428 76 S HA -0.065 4.405 4.470 0.000 0.000 0.230 76 S C 1.082 175.589 174.600 -0.155 0.000 1.014 76 S CA 0.455 58.549 58.200 -0.177 0.000 0.957 76 S CB 0.115 63.231 63.200 -0.140 0.000 0.784 76 S HN 0.561 nan 8.310 nan 0.000 0.499 77 S N 0.730 116.318 115.700 -0.185 0.000 2.359 77 S HA 0.431 4.901 4.470 0.000 0.000 0.148 77 S C -0.508 174.005 174.600 -0.145 0.000 1.610 77 S CA -0.820 57.298 58.200 -0.137 0.000 1.274 77 S CB -0.392 62.745 63.200 -0.105 0.000 1.380 77 S HN 0.465 nan 8.310 nan 0.000 0.380 78 L N 3.303 124.440 121.223 -0.144 0.000 2.628 78 L HA 0.164 4.504 4.340 0.000 0.000 0.292 78 L C -0.012 176.819 176.870 -0.064 0.000 1.250 78 L CA 1.600 56.370 54.840 -0.116 0.000 0.892 78 L CB 0.357 42.368 42.059 -0.079 0.000 1.138 78 L HN 0.599 nan 8.230 nan 0.000 0.502 79 Q N 5.803 125.587 119.800 -0.027 0.000 2.389 79 Q HA 0.324 4.664 4.340 0.000 0.000 0.277 79 Q C -1.948 174.081 176.000 0.049 0.000 1.082 79 Q CA -1.617 54.188 55.803 0.003 0.000 0.810 79 Q CB 2.092 30.832 28.738 0.003 0.000 1.374 79 Q HN 0.411 nan 8.270 nan 0.000 0.422 80 P HA -0.235 nan 4.420 nan 0.000 0.218 80 P C 0.696 178.058 177.300 0.105 0.000 1.146 80 P CA 1.541 64.665 63.100 0.040 0.000 0.813 80 P CB 0.261 31.955 31.700 -0.009 0.000 0.778 81 E N -0.477 119.789 120.200 0.110 0.000 2.494 81 E HA -0.068 4.282 4.350 0.000 0.000 0.193 81 E C 0.351 177.071 176.600 0.200 0.000 1.074 81 E CA 0.410 56.897 56.400 0.146 0.000 0.867 81 E CB -0.602 29.164 29.700 0.109 0.000 0.924 81 E HN 0.221 nan 8.360 nan 0.000 0.502 82 D N 0.874 121.413 120.400 0.233 0.000 2.339 82 D HA -0.004 4.636 4.640 0.000 0.000 0.217 82 D C 0.139 176.645 176.300 0.344 0.000 1.050 82 D CA -0.145 54.056 54.000 0.335 0.000 0.856 82 D CB -0.359 40.620 40.800 0.298 0.000 0.922 82 D HN 0.178 nan 8.370 nan 0.000 0.518 83 F N 2.423 122.466 119.950 0.155 0.000 2.539 83 F HA 0.246 4.773 4.527 0.000 0.000 0.393 83 F C 0.063 175.926 175.800 0.105 0.000 1.032 83 F CA -0.534 57.543 58.000 0.129 0.000 1.120 83 F CB -0.065 38.970 39.000 0.058 0.000 1.014 83 F HN -0.037 nan 8.300 nan 0.000 0.546 84 A N 3.864 126.356 122.820 -0.546 0.000 2.483 84 A HA 0.610 4.930 4.320 0.000 0.000 0.294 84 A C -0.859 176.464 177.584 -0.436 0.000 1.077 84 A CA -0.760 50.868 52.037 -0.683 0.000 0.633 84 A CB 0.683 19.308 19.000 -0.625 0.000 1.318 84 A HN 0.541 nan 8.150 nan 0.000 0.455 85 T N 1.109 115.394 114.554 -0.449 0.000 2.795 85 T HA 0.608 4.958 4.350 0.000 0.000 0.282 85 T C -1.391 173.026 174.700 -0.472 0.000 0.980 85 T CA 0.340 62.245 62.100 -0.326 0.000 1.012 85 T CB 0.239 68.931 68.868 -0.293 0.000 0.936 85 T HN 0.343 nan 8.240 nan 0.000 0.457 86 Y N 1.933 122.107 120.300 -0.210 0.000 2.328 86 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 86 Y C -0.559 175.324 175.900 -0.028 0.000 0.966 86 Y CA -1.047 57.056 58.100 0.006 0.000 1.136 86 Y CB 0.999 39.549 38.460 0.149 0.000 1.170 86 Y HN 0.584 nan 8.280 nan 0.000 0.470 87 Y N 2.225 122.789 120.300 0.441 0.000 2.335 87 Y HA 0.469 5.019 4.550 0.000 0.000 0.338 87 Y C 0.415 176.502 175.900 0.312 0.000 0.977 87 Y CA -1.430 56.892 58.100 0.369 0.000 1.114 87 Y CB 1.014 39.659 38.460 0.309 0.000 1.182 87 Y HN 0.735 nan 8.280 nan 0.000 0.463 88 c N 2.051 120.675 118.600 0.040 0.000 2.422 88 c HA 0.735 5.305 4.570 0.000 0.000 0.364 88 c C -0.340 173.536 174.090 -0.357 0.000 1.251 88 c CA -0.587 55.321 56.329 -0.702 0.000 2.441 88 c CB 1.095 42.822 42.510 -1.304 0.000 2.393 88 c HN 0.887 nan 8.230 nan 0.000 0.606 89 Q N 1.290 120.755 119.800 -0.557 0.000 2.313 89 Q HA 0.261 4.601 4.340 0.000 0.000 0.255 89 Q C -1.609 174.076 176.000 -0.526 0.000 0.944 89 Q CA -0.067 55.338 55.803 -0.664 0.000 0.881 89 Q CB 1.852 30.042 28.738 -0.913 0.000 1.375 89 Q HN 0.972 nan 8.270 nan 0.000 0.422 90 Q N 4.374 123.912 119.800 -0.438 0.000 2.245 90 Q HA 0.319 4.659 4.340 0.000 0.000 0.256 90 Q C -1.319 174.571 176.000 -0.184 0.000 0.942 90 Q CA -0.066 55.469 55.803 -0.447 0.000 0.896 90 Q CB 0.954 29.488 28.738 -0.340 0.000 1.272 90 Q HN 0.694 nan 8.270 nan 0.000 0.442 91 Y N 0.533 120.781 120.300 -0.086 0.000 3.263 91 Y HA 0.547 5.097 4.550 0.000 0.000 0.347 91 Y C 0.266 176.194 175.900 0.046 0.000 1.338 91 Y CA -0.464 57.660 58.100 0.040 0.000 0.884 91 Y CB -0.448 38.043 38.460 0.052 0.000 1.199 91 Y HN 0.768 nan 8.280 nan 0.000 0.852 92 S N -0.670 115.191 115.700 0.269 0.000 3.530 92 S HA -0.273 4.197 4.470 0.000 0.000 0.618 92 S C -0.876 173.839 174.600 0.192 0.000 0.591 92 S CA -0.328 57.980 58.200 0.180 0.000 1.420 92 S CB -2.460 60.781 63.200 0.068 0.000 0.954 92 S HN 0.878 nan 8.310 nan 0.000 0.956 93 Y N 5.534 125.894 120.300 0.101 0.000 2.610 93 Y HA 0.370 4.920 4.550 0.000 0.000 0.332 93 Y C 0.982 176.905 175.900 0.039 0.000 1.201 93 Y CA 0.255 58.400 58.100 0.075 0.000 1.465 93 Y CB 0.106 38.605 38.460 0.066 0.000 1.283 93 Y HN 0.684 nan 8.280 nan 0.000 0.563 94 Y N 6.325 126.429 120.300 -0.327 0.000 3.359 94 Y HA -0.277 4.273 4.550 0.000 0.000 0.363 94 Y C -0.672 175.133 175.900 -0.160 0.000 1.209 94 Y CA -0.097 57.860 58.100 -0.238 0.000 1.506 94 Y CB -0.033 38.293 38.460 -0.223 0.000 1.124 94 Y HN 0.606 nan 8.280 nan 0.000 0.633 95 P HA -0.128 nan 4.420 nan 0.000 0.220 95 P C -0.512 176.999 177.300 0.352 0.000 1.148 95 P CA 1.679 64.997 63.100 0.364 0.000 0.803 95 P CB -0.062 31.816 31.700 0.296 0.000 0.782 96 F N -3.343 116.688 119.950 0.135 0.000 2.807 96 F HA 0.648 5.175 4.527 0.000 0.000 0.316 96 F C -1.427 174.376 175.800 0.004 0.000 1.162 96 F CA -1.140 56.884 58.000 0.040 0.000 0.910 96 F CB 0.498 39.486 39.000 -0.020 0.000 1.314 96 F HN -0.293 nan 8.300 nan 0.000 0.454 97 T N -0.850 113.814 114.554 0.182 0.000 2.903 97 T HA 0.735 5.085 4.350 0.000 0.000 0.299 97 T C -1.359 173.358 174.700 0.029 0.000 1.093 97 T CA -0.609 61.570 62.100 0.132 0.000 1.002 97 T CB 2.123 71.040 68.868 0.081 0.000 1.127 97 T HN 0.554 nan 8.240 nan 0.000 0.488 98 F N 0.346 120.340 119.950 0.073 0.000 2.450 98 F HA 0.717 5.244 4.527 0.000 0.000 0.328 98 F C 1.308 177.132 175.800 0.039 0.000 1.068 98 F CA -0.262 57.749 58.000 0.019 0.000 1.007 98 F CB 1.321 40.289 39.000 -0.054 0.000 1.251 98 F HN 0.959 nan 8.300 nan 0.000 0.492 99 G N 0.010 108.966 108.800 0.260 0.000 2.580 99 G HA2 0.347 4.307 3.960 0.000 0.000 0.278 99 G HA3 0.347 4.307 3.960 0.000 0.000 0.278 99 G C -0.099 174.997 174.900 0.328 0.000 1.212 99 G CA -0.467 44.767 45.100 0.223 0.000 0.939 99 G HN 0.652 nan 8.290 nan 0.000 0.513 100 Q N -0.567 119.376 119.800 0.239 0.000 2.378 100 Q HA 0.364 4.704 4.340 0.000 0.000 0.205 100 Q C 1.216 177.357 176.000 0.236 0.000 0.954 100 Q CA 0.740 56.684 55.803 0.236 0.000 0.901 100 Q CB 0.079 28.905 28.738 0.146 0.000 0.981 100 Q HN 1.227 nan 8.270 nan 0.000 0.483 101 G N -0.639 108.242 108.800 0.134 0.000 2.619 101 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 101 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 101 G C -0.780 174.074 174.900 -0.076 0.000 1.256 101 G CA -0.606 44.361 45.100 -0.223 0.000 0.826 101 G HN -0.001 nan 8.290 nan 0.000 0.619 102 T N 1.431 115.948 114.554 -0.062 0.000 2.906 102 T HA 0.492 4.842 4.350 0.000 0.000 0.302 102 T C 0.062 174.812 174.700 0.084 0.000 1.002 102 T CA -0.689 61.449 62.100 0.064 0.000 0.988 102 T CB 1.311 70.263 68.868 0.140 0.000 0.972 102 T HN 0.617 nan 8.240 nan 0.000 0.447 103 K N 2.619 123.059 120.400 0.066 0.000 2.278 103 K HA 0.370 4.690 4.320 0.000 0.000 0.289 103 K C -0.256 176.444 176.600 0.167 0.000 1.080 103 K CA -0.372 55.971 56.287 0.094 0.000 0.934 103 K CB 0.434 32.993 32.500 0.099 0.000 1.093 103 K HN 0.327 nan 8.250 nan 0.000 0.459 104 V N 4.074 124.124 119.914 0.226 0.000 2.461 104 V HA 0.072 4.192 4.120 0.000 0.000 0.275 104 V C 0.441 176.743 176.094 0.348 0.000 1.047 104 V CA -0.181 62.267 62.300 0.246 0.000 0.955 104 V CB 0.863 32.845 31.823 0.265 0.000 0.988 104 V HN 0.667 nan 8.190 nan 0.000 0.471 105 E N 3.942 124.321 120.200 0.299 0.000 2.235 105 E HA 0.525 4.875 4.350 0.000 0.000 0.265 105 E C -1.026 175.706 176.600 0.219 0.000 0.940 105 E CA -0.826 55.770 56.400 0.327 0.000 0.819 105 E CB 2.594 32.456 29.700 0.270 0.000 1.206 105 E HN 0.333 nan 8.360 nan 0.000 0.409 106 I N 1.574 122.236 120.570 0.153 0.000 2.412 106 I HA 0.269 4.439 4.170 0.000 0.000 0.296 106 I C 0.317 176.455 176.117 0.034 0.000 0.987 106 I CA -0.530 60.804 61.300 0.057 0.000 1.180 106 I CB 1.082 39.066 38.000 -0.026 0.000 1.340 106 I HN 0.180 nan 8.210 nan 0.000 0.455 107 K N 5.951 126.344 120.400 -0.013 0.000 2.213 107 K HA 0.561 4.882 4.320 0.000 0.000 0.270 107 K C -0.283 176.162 176.600 -0.260 0.000 1.002 107 K CA -0.586 55.662 56.287 -0.065 0.000 0.868 107 K CB 2.077 34.600 32.500 0.039 0.000 1.093 107 K HN 0.636 nan 8.250 nan 0.000 0.454 108 R N -0.463 119.684 120.500 -0.587 0.000 2.906 108 R HA 0.345 4.685 4.340 0.000 0.000 0.258 108 R C -0.619 175.471 176.300 -0.350 0.000 1.156 108 R CA -0.850 54.973 56.100 -0.463 0.000 0.996 108 R CB -0.120 29.876 30.300 -0.506 0.000 1.259 108 R HN 0.489 nan 8.270 nan 0.000 0.462 109 T N -1.010 113.437 114.554 -0.178 0.000 2.900 109 T HA 0.278 4.628 4.350 0.000 0.000 0.307 109 T C 0.463 175.193 174.700 0.050 0.000 1.065 109 T CA -0.765 61.310 62.100 -0.041 0.000 1.105 109 T CB 0.683 69.540 68.868 -0.019 0.000 0.979 109 T HN 0.347 nan 8.240 nan 0.000 0.544 110 V N 2.121 122.113 119.914 0.130 0.000 2.599 110 V HA 0.460 4.580 4.120 0.000 0.000 0.300 110 V C 0.767 176.977 176.094 0.193 0.000 1.034 110 V CA 0.122 62.551 62.300 0.215 0.000 1.115 110 V CB -0.272 31.625 31.823 0.123 0.000 0.934 110 V HN 1.249 nan 8.190 nan 0.000 0.485 111 A N 4.629 127.626 122.820 0.295 0.000 2.374 111 A HA 0.875 5.195 4.320 0.000 0.000 0.305 111 A C -0.145 177.651 177.584 0.353 0.000 1.053 111 A CA -0.281 51.910 52.037 0.257 0.000 0.726 111 A CB 1.549 20.680 19.000 0.218 0.000 1.229 111 A HN 1.249 nan 8.150 nan 0.000 0.431 112 A N 3.525 126.500 122.820 0.258 0.000 2.310 112 A HA 0.818 5.138 4.320 0.000 0.000 0.299 112 A C -2.451 175.246 177.584 0.188 0.000 1.147 112 A CA -1.638 50.557 52.037 0.262 0.000 0.818 112 A CB 0.005 19.098 19.000 0.155 0.000 1.096 112 A HN 0.605 nan 8.150 nan 0.000 0.495 113 P HA 0.186 nan 4.420 nan 0.000 0.275 113 P C -0.468 176.846 177.300 0.022 0.000 1.227 113 P CA -0.074 63.065 63.100 0.065 0.000 0.781 113 P CB 0.926 32.502 31.700 -0.207 0.000 0.906 114 S N 1.306 117.050 115.700 0.073 0.000 2.499 114 S HA 0.267 4.737 4.470 0.000 0.000 0.275 114 S C 0.287 174.825 174.600 -0.104 0.000 1.257 114 S CA -0.510 57.673 58.200 -0.028 0.000 1.050 114 S CB 0.262 63.538 63.200 0.126 0.000 0.937 114 S HN 0.204 nan 8.310 nan 0.000 0.490 115 V N 4.859 124.556 119.914 -0.362 0.000 2.483 115 V HA 0.599 4.719 4.120 0.000 0.000 0.295 115 V C -0.679 175.043 176.094 -0.619 0.000 1.035 115 V CA -0.498 61.621 62.300 -0.302 0.000 0.896 115 V CB 0.772 32.458 31.823 -0.229 0.000 0.986 115 V HN 0.761 nan 8.190 nan 0.000 0.447 116 F N 3.986 123.897 119.950 -0.065 0.000 2.603 116 F HA 0.712 5.239 4.527 0.000 0.000 0.317 116 F C -0.267 175.415 175.800 -0.197 0.000 1.066 116 F CA -0.717 57.182 58.000 -0.170 0.000 0.941 116 F CB 2.107 40.991 39.000 -0.193 0.000 1.291 116 F HN 0.307 nan 8.300 nan 0.000 0.472 117 I N 1.636 122.107 120.570 -0.165 0.000 2.619 117 I HA 0.548 4.719 4.170 0.000 0.000 0.292 117 I C -1.871 174.028 176.117 -0.362 0.000 1.100 117 I CA -0.591 60.663 61.300 -0.077 0.000 1.043 117 I CB 1.563 39.635 38.000 0.120 0.000 1.239 117 I HN 0.443 nan 8.210 nan 0.000 0.420 118 F N 8.064 128.054 119.950 0.067 0.000 2.493 118 F HA 0.574 5.101 4.527 0.000 0.000 0.329 118 F C -2.174 173.487 175.800 -0.231 0.000 1.126 118 F CA -1.999 55.950 58.000 -0.085 0.000 0.937 118 F CB 1.526 40.509 39.000 -0.029 0.000 1.146 118 F HN 0.232 nan 8.300 nan 0.000 0.442 119 P HA 0.282 nan 4.420 nan 0.000 0.276 119 P C -2.734 174.456 177.300 -0.183 0.000 1.252 119 P CA -1.759 61.042 63.100 -0.498 0.000 0.802 119 P CB 0.311 31.563 31.700 -0.748 0.000 1.035 120 P HA 0.075 nan 4.420 nan 0.000 0.271 120 P C 0.208 177.425 177.300 -0.138 0.000 1.218 120 P CA 0.081 63.046 63.100 -0.226 0.000 0.780 120 P CB 0.198 31.627 31.700 -0.452 0.000 0.901 121 S N 0.957 116.592 115.700 -0.108 0.000 2.576 121 S HA 0.026 4.496 4.470 0.000 0.000 0.276 121 S C 0.879 175.448 174.600 -0.052 0.000 1.339 121 S CA -0.195 57.965 58.200 -0.066 0.000 1.039 121 S CB -0.060 63.102 63.200 -0.062 0.000 0.902 121 S HN 0.287 nan 8.310 nan 0.000 0.516 122 D N 2.256 122.644 120.400 -0.020 0.000 2.178 122 D HA -0.079 4.561 4.640 0.000 0.000 0.201 122 D C 1.748 178.041 176.300 -0.011 0.000 0.980 122 D CA 1.262 55.261 54.000 -0.002 0.000 0.842 122 D CB 0.006 40.814 40.800 0.014 0.000 0.948 122 D HN 0.803 nan 8.370 nan 0.000 0.472 123 E N 0.095 120.282 120.200 -0.021 0.000 2.150 123 E HA -0.211 4.139 4.350 0.000 0.000 0.193 123 E C 1.906 178.487 176.600 -0.032 0.000 0.985 123 E CA 0.631 57.017 56.400 -0.023 0.000 0.814 123 E CB 0.100 29.785 29.700 -0.025 0.000 0.752 123 E HN 0.300 nan 8.360 nan 0.000 0.466 124 Q N -0.052 119.718 119.800 -0.049 0.000 2.083 124 Q HA -0.148 4.192 4.340 0.000 0.000 0.198 124 Q C 2.087 178.051 176.000 -0.060 0.000 0.969 124 Q CA 0.706 56.471 55.803 -0.063 0.000 0.838 124 Q CB 0.115 28.797 28.738 -0.094 0.000 0.900 124 Q HN 0.236 nan 8.270 nan 0.000 0.436 125 L N 1.287 122.476 121.223 -0.055 0.000 2.187 125 L HA -0.200 4.140 4.340 0.000 0.000 0.213 125 L C 2.199 179.065 176.870 -0.006 0.000 1.100 125 L CA 1.588 56.411 54.840 -0.030 0.000 0.765 125 L CB -0.533 41.529 42.059 0.005 0.000 0.904 125 L HN 0.109 nan 8.230 nan 0.000 0.437 126 K N -0.494 119.901 120.400 -0.007 0.000 2.063 126 K HA -0.121 4.199 4.320 0.000 0.000 0.208 126 K C 2.168 178.765 176.600 -0.006 0.000 1.048 126 K CA 1.665 57.951 56.287 -0.002 0.000 0.928 126 K CB -0.558 31.939 32.500 -0.004 0.000 0.713 126 K HN 0.528 nan 8.250 nan 0.000 0.442 127 S N -0.809 114.882 115.700 -0.015 0.000 2.481 127 S HA 0.023 4.493 4.470 0.000 0.000 0.231 127 S C 1.463 176.055 174.600 -0.013 0.000 0.996 127 S CA 1.058 59.248 58.200 -0.016 0.000 0.942 127 S CB 0.120 63.306 63.200 -0.023 0.000 0.768 127 S HN 0.459 nan 8.310 nan 0.000 0.520 128 G N 0.484 109.276 108.800 -0.013 0.000 2.184 128 G HA2 -0.159 3.801 3.960 0.000 0.000 0.206 128 G HA3 -0.159 3.801 3.960 0.000 0.000 0.206 128 G C 0.177 175.070 174.900 -0.013 0.000 0.995 128 G CA 0.101 45.198 45.100 -0.004 0.000 0.651 128 G HN 1.155 nan 8.290 nan 0.000 0.511 129 T N -1.891 112.641 114.554 -0.037 0.000 2.949 129 T HA 0.916 5.266 4.350 0.000 0.000 0.287 129 T C -0.234 174.397 174.700 -0.116 0.000 1.034 129 T CA 0.070 62.135 62.100 -0.059 0.000 1.018 129 T CB 2.518 71.350 68.868 -0.061 0.000 1.135 129 T HN 1.841 nan 8.240 nan 0.000 0.532 130 A N 0.945 123.666 122.820 -0.165 0.000 2.442 130 A HA 0.667 4.987 4.320 0.000 0.000 0.284 130 A C -0.474 176.936 177.584 -0.289 0.000 1.058 130 A CA -0.769 51.073 52.037 -0.325 0.000 0.738 130 A CB 1.341 20.013 19.000 -0.546 0.000 1.242 130 A HN 0.712 nan 8.150 nan 0.000 0.421 131 S N 1.219 116.760 115.700 -0.265 0.000 2.498 131 S HA 0.568 5.038 4.470 0.000 0.000 0.317 131 S C -0.200 174.283 174.600 -0.195 0.000 1.090 131 S CA -0.450 57.628 58.200 -0.203 0.000 1.089 131 S CB 1.300 64.421 63.200 -0.131 0.000 0.997 131 S HN 0.657 nan 8.310 nan 0.000 0.470 132 V N 3.841 123.628 119.914 -0.212 0.000 2.472 132 V HA 0.540 4.660 4.120 0.000 0.000 0.290 132 V C -0.271 175.877 176.094 0.089 0.000 1.037 132 V CA -0.666 61.586 62.300 -0.080 0.000 0.908 132 V CB 1.601 33.334 31.823 -0.150 0.000 0.985 132 V HN 0.637 nan 8.190 nan 0.000 0.454 133 V N 3.380 123.493 119.914 0.332 0.000 2.407 133 V HA 0.331 4.452 4.120 0.000 0.000 0.291 133 V C -0.198 176.255 176.094 0.599 0.000 1.018 133 V CA -0.493 62.068 62.300 0.435 0.000 0.842 133 V CB 1.564 33.547 31.823 0.268 0.000 0.996 133 V HN 1.016 nan 8.190 nan 0.000 0.426 134 c N 7.391 126.335 118.600 0.574 0.000 2.295 134 c HA 0.647 5.217 4.570 0.000 0.000 0.331 134 c C -0.272 173.958 174.090 0.234 0.000 1.280 134 c CA -0.518 55.959 56.329 0.247 0.000 1.746 134 c CB 0.047 42.423 42.510 -0.223 0.000 2.328 134 c HN 0.885 nan 8.230 nan 0.000 0.521 135 L N 7.400 128.785 121.223 0.270 0.000 2.305 135 L HA 0.629 4.969 4.340 0.000 0.000 0.284 135 L C -1.361 175.653 176.870 0.241 0.000 1.013 135 L CA -0.328 54.691 54.840 0.299 0.000 0.819 135 L CB 1.310 43.641 42.059 0.453 0.000 1.227 135 L HN 0.634 nan 8.230 nan 0.000 0.417 136 L N 5.495 126.825 121.223 0.178 0.000 2.296 136 L HA 0.480 4.820 4.340 0.000 0.000 0.286 136 L C -0.162 176.909 176.870 0.335 0.000 1.023 136 L CA -0.028 54.893 54.840 0.136 0.000 0.812 136 L CB 1.351 43.339 42.059 -0.119 0.000 1.223 136 L HN 0.559 nan 8.230 nan 0.000 0.421 137 N N 2.170 121.082 118.700 0.352 0.000 2.314 137 N HA 0.357 5.097 4.740 0.000 0.000 0.294 137 N C -0.944 174.761 175.510 0.324 0.000 1.029 137 N CA -0.674 52.576 53.050 0.333 0.000 0.845 137 N CB 1.008 39.688 38.487 0.322 0.000 1.321 137 N HN 0.515 nan 8.380 nan 0.000 0.481 138 N N 1.196 120.018 118.700 0.202 0.000 2.608 138 N HA -0.224 4.516 4.740 0.000 0.000 0.273 138 N C -1.532 174.093 175.510 0.192 0.000 1.133 138 N CA 0.898 54.011 53.050 0.104 0.000 0.726 138 N CB -1.322 37.222 38.487 0.095 0.000 0.890 138 N HN 0.447 nan 8.380 nan 0.000 0.548 139 F N -1.242 118.768 119.950 0.099 0.000 2.588 139 F HA 0.802 5.329 4.527 0.000 0.000 0.314 139 F C -0.839 175.133 175.800 0.287 0.000 1.069 139 F CA -1.404 56.669 58.000 0.121 0.000 0.931 139 F CB 1.355 40.293 39.000 -0.104 0.000 1.260 139 F HN 0.024 nan 8.300 nan 0.000 0.465 140 Y N 2.711 123.249 120.300 0.397 0.000 2.504 140 Y HA 0.697 5.247 4.550 0.000 0.000 0.344 140 Y C -2.970 173.214 175.900 0.474 0.000 1.023 140 Y CA -2.458 55.862 58.100 0.367 0.000 1.020 140 Y CB 2.779 41.340 38.460 0.168 0.000 1.282 140 Y HN 0.475 nan 8.280 nan 0.000 0.454 141 P HA 0.300 nan 4.420 nan 0.000 0.289 141 P C 0.046 177.291 177.300 -0.092 0.000 1.299 141 P CA -0.265 62.340 63.100 -0.825 0.000 0.766 141 P CB 0.887 32.171 31.700 -0.694 0.000 1.226 142 R N -0.083 120.177 120.500 -0.400 0.000 2.096 142 R HA -0.110 4.230 4.340 0.000 0.000 0.235 142 R C 0.121 176.416 176.300 -0.009 0.000 1.127 142 R CA 1.221 57.036 56.100 -0.475 0.000 0.968 142 R CB -0.611 29.081 30.300 -1.014 0.000 0.861 142 R HN 0.375 nan 8.270 nan 0.000 0.440 143 E N 0.886 121.065 120.200 -0.036 0.000 2.175 143 E HA 0.076 4.426 4.350 0.000 0.000 0.247 143 E C -1.152 175.515 176.600 0.112 0.000 1.259 143 E CA 0.587 56.996 56.400 0.014 0.000 0.969 143 E CB 0.764 30.451 29.700 -0.022 0.000 1.051 143 E HN 0.397 nan 8.360 nan 0.000 0.448 144 A N 3.753 126.604 122.820 0.052 0.000 2.449 144 A HA 0.584 4.904 4.320 0.000 0.000 0.302 144 A C -0.790 176.754 177.584 -0.066 0.000 1.048 144 A CA -0.898 51.123 52.037 -0.027 0.000 0.708 144 A CB 1.345 20.117 19.000 -0.379 0.000 1.274 144 A HN 0.346 nan 8.150 nan 0.000 0.410 145 K N 2.212 122.570 120.400 -0.069 0.000 2.339 145 K HA 0.608 4.929 4.320 0.000 0.000 0.264 145 K C -1.451 175.086 176.600 -0.105 0.000 0.986 145 K CA -0.343 55.906 56.287 -0.064 0.000 0.866 145 K CB 1.229 33.705 32.500 -0.040 0.000 1.103 145 K HN 0.465 nan 8.250 nan 0.000 0.441 146 V N 4.044 123.892 119.914 -0.109 0.000 2.483 146 V HA 0.367 4.487 4.120 0.000 0.000 0.295 146 V C -0.535 175.474 176.094 -0.142 0.000 1.035 146 V CA -0.752 61.444 62.300 -0.173 0.000 0.896 146 V CB 1.420 33.120 31.823 -0.205 0.000 0.986 146 V HN 0.806 nan 8.190 nan 0.000 0.447 147 Q N 2.503 122.186 119.800 -0.195 0.000 2.305 147 Q HA 0.443 4.783 4.340 0.000 0.000 0.271 147 Q C -1.867 174.049 176.000 -0.140 0.000 1.046 147 Q CA -0.511 55.236 55.803 -0.093 0.000 0.798 147 Q CB 2.012 30.728 28.738 -0.036 0.000 1.286 147 Q HN 0.730 nan 8.270 nan 0.000 0.435 148 W N 2.525 123.837 121.300 0.020 0.000 2.381 148 W HA 0.501 5.161 4.660 0.000 0.000 0.329 148 W C -0.281 176.242 176.519 0.007 0.000 1.157 148 W CA -0.350 57.017 57.345 0.035 0.000 1.240 148 W CB 1.234 30.732 29.460 0.062 0.000 1.199 148 W HN 0.341 nan 8.180 nan 0.000 0.579 149 K N 1.833 122.404 120.400 0.284 0.000 2.579 149 K HA 0.418 4.739 4.320 0.000 0.000 0.250 149 K C -1.427 175.196 176.600 0.038 0.000 0.952 149 K CA -0.522 55.829 56.287 0.106 0.000 0.857 149 K CB 1.571 34.088 32.500 0.029 0.000 1.123 149 K HN 0.192 nan 8.250 nan 0.000 0.433 150 V N 4.001 123.864 119.914 -0.085 0.000 2.318 150 V HA 0.184 4.304 4.120 0.000 0.000 0.271 150 V C -0.258 175.626 176.094 -0.349 0.000 1.030 150 V CA -0.693 61.395 62.300 -0.352 0.000 0.844 150 V CB 0.920 32.474 31.823 -0.449 0.000 1.015 150 V HN 0.862 nan 8.190 nan 0.000 0.460 151 D N 4.448 124.662 120.400 -0.311 0.000 2.697 151 D HA -0.200 4.440 4.640 0.000 0.000 0.238 151 D C 0.680 176.909 176.300 -0.118 0.000 1.152 151 D CA 0.983 54.873 54.000 -0.184 0.000 0.666 151 D CB -0.846 39.878 40.800 -0.126 0.000 1.037 151 D HN 0.967 nan 8.370 nan 0.000 0.423 152 N N -2.263 116.378 118.700 -0.098 0.000 2.708 152 N HA -0.229 4.511 4.740 0.000 0.000 0.249 152 N C -0.296 175.182 175.510 -0.052 0.000 1.097 152 N CA 1.313 54.327 53.050 -0.060 0.000 0.710 152 N CB -0.769 37.690 38.487 -0.048 0.000 1.032 152 N HN 0.588 nan 8.380 nan 0.000 0.551 153 A N 0.128 122.907 122.820 -0.068 0.000 2.318 153 A HA 0.682 5.002 4.320 0.000 0.000 0.317 153 A C 0.685 178.255 177.584 -0.023 0.000 1.159 153 A CA -0.972 51.033 52.037 -0.054 0.000 0.799 153 A CB 0.680 19.628 19.000 -0.087 0.000 1.194 153 A HN 0.418 nan 8.150 nan 0.000 0.479 154 L N 0.347 121.569 121.223 -0.000 0.000 2.456 154 L HA 0.420 4.760 4.340 0.000 0.000 0.266 154 L C -0.218 176.677 176.870 0.041 0.000 1.258 154 L CA -0.285 54.574 54.840 0.031 0.000 0.823 154 L CB 0.234 42.308 42.059 0.025 0.000 1.100 154 L HN 0.586 nan 8.230 nan 0.000 0.531 155 Q N 0.358 120.205 119.800 0.078 0.000 2.451 155 Q HA 0.561 4.901 4.340 0.000 0.000 0.281 155 Q C -1.448 174.593 176.000 0.068 0.000 1.099 155 Q CA -0.673 55.175 55.803 0.075 0.000 0.806 155 Q CB 2.313 31.123 28.738 0.121 0.000 1.419 155 Q HN 0.863 nan 8.270 nan 0.000 0.427 156 S N -0.799 114.929 115.700 0.046 0.000 2.594 156 S HA 0.526 4.996 4.470 0.000 0.000 0.296 156 S C 0.505 175.125 174.600 0.034 0.000 1.124 156 S CA -0.396 57.828 58.200 0.039 0.000 1.011 156 S CB 1.607 64.822 63.200 0.026 0.000 1.016 156 S HN 0.890 nan 8.310 nan 0.000 0.485 157 G N 2.700 111.524 108.800 0.040 0.000 2.483 157 G HA2 -0.327 3.633 3.960 0.000 0.000 0.309 157 G HA3 -0.327 3.633 3.960 0.000 0.000 0.309 157 G C 0.286 175.198 174.900 0.019 0.000 0.908 157 G CA 1.118 46.237 45.100 0.032 0.000 0.943 157 G HN 1.001 nan 8.290 nan 0.000 0.511 158 N N -1.742 116.965 118.700 0.012 0.000 2.238 158 N HA 0.330 5.071 4.740 0.000 0.000 0.235 158 N C 0.191 175.672 175.510 -0.049 0.000 1.209 158 N CA 0.052 53.090 53.050 -0.019 0.000 0.879 158 N CB 0.836 39.305 38.487 -0.029 0.000 1.136 158 N HN 0.413 nan 8.380 nan 0.000 0.517 159 S N -0.453 115.246 115.700 -0.001 0.000 2.536 159 S HA 0.387 4.857 4.470 0.000 0.000 0.271 159 S C -1.299 173.351 174.600 0.083 0.000 1.134 159 S CA -0.802 57.411 58.200 0.022 0.000 0.897 159 S CB 2.298 65.553 63.200 0.093 0.000 1.094 159 S HN 0.187 nan 8.310 nan 0.000 0.473 160 Q N 0.858 120.713 119.800 0.091 0.000 2.375 160 Q HA 0.478 4.818 4.340 0.000 0.000 0.271 160 Q C -1.171 174.898 176.000 0.115 0.000 1.074 160 Q CA -0.655 55.201 55.803 0.087 0.000 0.808 160 Q CB 2.682 31.452 28.738 0.053 0.000 1.327 160 Q HN 0.739 nan 8.270 nan 0.000 0.441 161 E N 0.742 121.001 120.200 0.099 0.000 2.191 161 E HA 0.462 4.813 4.350 0.000 0.000 0.274 161 E C -1.165 175.483 176.600 0.081 0.000 0.948 161 E CA -0.399 56.061 56.400 0.101 0.000 0.802 161 E CB 2.093 31.845 29.700 0.087 0.000 1.137 161 E HN 0.244 nan 8.360 nan 0.000 0.397 162 S N 1.754 117.506 115.700 0.088 0.000 2.532 162 S HA 0.480 4.950 4.470 0.000 0.000 0.299 162 S C -1.143 173.511 174.600 0.090 0.000 1.105 162 S CA -0.663 57.583 58.200 0.076 0.000 1.018 162 S CB 1.067 64.307 63.200 0.067 0.000 1.021 162 S HN 0.245 nan 8.310 nan 0.000 0.483 163 V N 4.057 124.020 119.914 0.082 0.000 2.448 163 V HA 0.441 4.561 4.120 0.000 0.000 0.295 163 V C 0.593 176.745 176.094 0.097 0.000 1.025 163 V CA -0.828 61.528 62.300 0.093 0.000 0.859 163 V CB 1.536 33.393 31.823 0.056 0.000 0.988 163 V HN 0.907 nan 8.190 nan 0.000 0.431 164 T N 3.545 118.162 114.554 0.105 0.000 2.908 164 T HA 0.076 4.426 4.350 0.000 0.000 0.325 164 T C 0.172 174.956 174.700 0.139 0.000 1.092 164 T CA 0.437 62.593 62.100 0.093 0.000 1.125 164 T CB 0.477 69.377 68.868 0.054 0.000 1.016 164 T HN 0.809 nan 8.240 nan 0.000 0.550 165 E N 1.337 121.603 120.200 0.111 0.000 2.301 165 E HA 0.158 4.508 4.350 0.000 0.000 0.275 165 E C -0.016 176.518 176.600 -0.111 0.000 1.030 165 E CA -0.373 56.106 56.400 0.132 0.000 0.852 165 E CB 0.692 30.532 29.700 0.234 0.000 1.060 165 E HN 0.503 nan 8.360 nan 0.000 0.401 166 Q N 2.303 121.810 119.800 -0.489 0.000 2.304 166 Q HA -0.115 4.225 4.340 0.000 0.000 0.315 166 Q C -0.673 174.917 176.000 -0.684 0.000 1.075 166 Q CA 0.322 55.514 55.803 -1.019 0.000 0.988 166 Q CB 0.405 28.273 28.738 -1.449 0.000 1.146 166 Q HN 0.527 nan 8.270 nan 0.000 0.383 167 D N 0.952 121.064 120.400 -0.479 0.000 2.399 167 D HA -0.020 4.620 4.640 0.000 0.000 0.241 167 D C 0.734 176.945 176.300 -0.149 0.000 1.133 167 D CA 0.585 54.448 54.000 -0.229 0.000 0.890 167 D CB 0.930 41.618 40.800 -0.187 0.000 1.201 167 D HN 0.564 nan 8.370 nan 0.000 0.432 168 S N 2.582 118.269 115.700 -0.022 0.000 2.436 168 S HA -0.041 4.429 4.470 0.000 0.000 0.228 168 S C 1.443 176.050 174.600 0.012 0.000 1.014 168 S CA 0.439 58.668 58.200 0.048 0.000 0.950 168 S CB 0.063 63.315 63.200 0.087 0.000 0.784 168 S HN 0.421 nan 8.310 nan 0.000 0.504 169 K N 1.445 121.834 120.400 -0.018 0.000 2.054 169 K HA 0.011 4.331 4.320 0.000 0.000 0.207 169 K C 1.574 178.146 176.600 -0.047 0.000 1.031 169 K CA 1.431 57.705 56.287 -0.021 0.000 0.952 169 K CB -0.228 32.263 32.500 -0.016 0.000 0.775 169 K HN 0.508 nan 8.250 nan 0.000 0.447 170 D N -0.887 119.472 120.400 -0.070 0.000 2.360 170 D HA 0.033 4.674 4.640 0.000 0.000 0.210 170 D C 0.000 176.213 176.300 -0.146 0.000 1.047 170 D CA 0.150 54.098 54.000 -0.088 0.000 0.854 170 D CB 0.482 41.243 40.800 -0.065 0.000 0.936 170 D HN -0.020 nan 8.370 nan 0.000 0.514 171 S N -1.024 114.561 115.700 -0.191 0.000 3.490 171 S HA -0.179 4.291 4.470 0.000 0.000 0.301 171 S C 0.538 174.918 174.600 -0.367 0.000 1.233 171 S CA 0.902 58.924 58.200 -0.296 0.000 0.914 171 S CB -2.712 60.334 63.200 -0.256 0.000 1.047 171 S HN 0.847 nan 8.310 nan 0.000 0.602 172 T N -1.085 113.286 114.554 -0.305 0.000 2.847 172 T HA 0.715 5.065 4.350 0.000 0.000 0.279 172 T C -0.087 174.282 174.700 -0.552 0.000 0.984 172 T CA -0.492 61.438 62.100 -0.282 0.000 0.988 172 T CB 0.838 69.630 68.868 -0.126 0.000 1.040 172 T HN 0.211 nan 8.240 nan 0.000 0.528 173 Y N -0.713 119.321 120.300 -0.444 0.000 2.602 173 Y HA 0.648 5.198 4.550 0.000 0.000 0.330 173 Y C 0.618 176.086 175.900 -0.721 0.000 1.114 173 Y CA -0.848 56.876 58.100 -0.628 0.000 1.182 173 Y CB 2.413 40.357 38.460 -0.860 0.000 1.305 173 Y HN 0.780 nan 8.280 nan 0.000 0.502 174 S N 1.332 116.926 115.700 -0.178 0.000 2.595 174 S HA 0.750 5.220 4.470 0.000 0.000 0.281 174 S C -1.823 172.919 174.600 0.238 0.000 1.117 174 S CA -0.822 57.433 58.200 0.092 0.000 0.873 174 S CB 2.172 65.429 63.200 0.094 0.000 1.108 174 S HN 0.570 nan 8.310 nan 0.000 0.477 175 L N 1.999 123.440 121.223 0.364 0.000 2.513 175 L HA 0.706 5.046 4.340 0.000 0.000 0.261 175 L C -1.135 175.852 176.870 0.195 0.000 0.945 175 L CA -0.194 54.813 54.840 0.277 0.000 0.848 175 L CB 1.972 44.242 42.059 0.351 0.000 1.334 175 L HN 0.798 nan 8.230 nan 0.000 0.407 176 S N 2.460 118.252 115.700 0.154 0.000 2.478 176 S HA 0.670 5.140 4.470 0.000 0.000 0.312 176 S C -0.777 173.922 174.600 0.165 0.000 1.094 176 S CA -0.510 57.783 58.200 0.156 0.000 1.081 176 S CB 1.844 65.120 63.200 0.127 0.000 1.007 176 S HN 0.611 nan 8.310 nan 0.000 0.475 177 S N 2.338 118.168 115.700 0.218 0.000 2.449 177 S HA 0.657 5.127 4.470 0.000 0.000 0.310 177 S C -0.765 174.105 174.600 0.450 0.000 1.096 177 S CA -0.476 57.912 58.200 0.313 0.000 1.095 177 S CB 0.821 64.206 63.200 0.308 0.000 1.007 177 S HN 0.823 nan 8.310 nan 0.000 0.474 178 T N 5.378 120.115 114.554 0.305 0.000 2.893 178 T HA 0.319 4.669 4.350 0.000 0.000 0.324 178 T C -0.615 174.064 174.700 -0.035 0.000 1.082 178 T CA -0.404 61.787 62.100 0.151 0.000 0.983 178 T CB 0.585 69.495 68.868 0.070 0.000 1.005 178 T HN 0.478 nan 8.240 nan 0.000 0.475 179 L N 4.714 125.733 121.223 -0.340 0.000 2.283 179 L HA 0.419 4.759 4.340 0.000 0.000 0.287 179 L C -0.026 176.621 176.870 -0.371 0.000 1.073 179 L CA 0.330 54.777 54.840 -0.655 0.000 0.822 179 L CB 0.167 41.279 42.059 -1.579 0.000 1.186 179 L HN 0.543 nan 8.230 nan 0.000 0.436 180 T N 6.333 120.752 114.554 -0.224 0.000 2.795 180 T HA 0.687 5.038 4.350 0.000 0.000 0.282 180 T C -0.137 174.497 174.700 -0.109 0.000 0.980 180 T CA -0.452 61.560 62.100 -0.148 0.000 1.012 180 T CB 1.018 69.831 68.868 -0.091 0.000 0.936 180 T HN 0.451 nan 8.240 nan 0.000 0.457 181 L N 1.375 122.544 121.223 -0.090 0.000 2.397 181 L HA 0.637 4.977 4.340 0.000 0.000 0.251 181 L C 0.367 177.233 176.870 -0.008 0.000 1.064 181 L CA -1.322 53.507 54.840 -0.018 0.000 0.859 181 L CB 2.157 44.250 42.059 0.056 0.000 1.468 181 L HN 0.718 nan 8.230 nan 0.000 0.411 182 S N -0.923 114.800 115.700 0.039 0.000 2.632 182 S HA 0.222 4.692 4.470 0.000 0.000 0.267 182 S C 0.674 175.325 174.600 0.085 0.000 1.276 182 S CA -0.581 57.644 58.200 0.041 0.000 0.998 182 S CB 1.631 64.858 63.200 0.045 0.000 0.953 182 S HN 0.709 nan 8.310 nan 0.000 0.547 183 K N 0.773 121.213 120.400 0.068 0.000 2.057 183 K HA -0.142 4.178 4.320 0.000 0.000 0.207 183 K C 2.158 178.854 176.600 0.160 0.000 1.049 183 K CA 1.451 57.808 56.287 0.117 0.000 0.931 183 K CB -0.904 31.639 32.500 0.072 0.000 0.714 183 K HN 0.795 nan 8.250 nan 0.000 0.440 184 A N 1.081 123.963 122.820 0.103 0.000 1.873 184 A HA -0.204 4.116 4.320 0.000 0.000 0.215 184 A C 1.838 179.480 177.584 0.097 0.000 1.186 184 A CA 2.089 54.175 52.037 0.081 0.000 0.616 184 A CB -0.702 18.328 19.000 0.051 0.000 0.823 184 A HN 0.498 nan 8.150 nan 0.000 0.442 185 D N -2.331 118.145 120.400 0.127 0.000 2.144 185 D HA -0.172 4.469 4.640 0.000 0.000 0.200 185 D C 1.706 178.173 176.300 0.279 0.000 0.978 185 D CA 1.319 55.420 54.000 0.169 0.000 0.833 185 D CB -0.191 40.706 40.800 0.161 0.000 0.961 185 D HN 0.572 nan 8.370 nan 0.000 0.470 186 Y N 0.975 121.370 120.300 0.159 0.000 2.242 186 Y HA -0.078 4.472 4.550 0.000 0.000 0.291 186 Y C 1.717 177.753 175.900 0.228 0.000 1.137 186 Y CA 1.111 59.344 58.100 0.222 0.000 1.181 186 Y CB 0.208 38.709 38.460 0.070 0.000 0.989 186 Y HN -0.090 nan 8.280 nan 0.000 0.527 187 E N 0.294 120.545 120.200 0.085 0.000 2.511 187 E HA -0.106 4.244 4.350 0.000 0.000 0.196 187 E C 0.963 177.511 176.600 -0.086 0.000 1.066 187 E CA 0.455 56.834 56.400 -0.034 0.000 0.871 187 E CB 0.220 29.950 29.700 0.048 0.000 0.863 187 E HN 0.212 nan 8.360 nan 0.000 0.520 188 K N 0.076 120.404 120.400 -0.120 0.000 2.414 188 K HA 0.122 4.442 4.320 0.000 0.000 0.204 188 K C -0.916 175.321 176.600 -0.605 0.000 1.026 188 K CA 0.087 56.190 56.287 -0.307 0.000 1.108 188 K CB 0.118 32.425 32.500 -0.322 0.000 0.855 188 K HN 0.034 nan 8.250 nan 0.000 0.517 189 H N -1.528 117.471 119.070 -0.119 0.000 2.961 189 H HA 0.266 4.822 4.556 0.000 0.000 0.371 189 H C 0.297 175.473 175.328 -0.254 0.000 1.190 189 H CA -0.818 55.102 56.048 -0.214 0.000 1.138 189 H CB 1.919 31.487 29.762 -0.323 0.000 1.816 189 H HN -0.076 nan 8.280 nan 0.000 0.551 190 K N 0.476 120.787 120.400 -0.149 0.000 2.286 190 K HA 0.231 4.551 4.320 0.000 0.000 0.203 190 K C -0.314 176.153 176.600 -0.221 0.000 1.078 190 K CA 0.403 56.607 56.287 -0.139 0.000 0.957 190 K CB 0.616 33.063 32.500 -0.088 0.000 1.018 190 K HN 0.176 nan 8.250 nan 0.000 0.484 191 V N 2.916 122.636 119.914 -0.323 0.000 2.383 191 V HA 0.268 4.388 4.120 0.000 0.000 0.275 191 V C -1.279 174.479 176.094 -0.559 0.000 1.036 191 V CA -0.567 61.535 62.300 -0.331 0.000 0.889 191 V CB 0.277 31.979 31.823 -0.201 0.000 0.985 191 V HN 0.141 nan 8.190 nan 0.000 0.459 192 Y N 2.968 123.009 120.300 -0.430 0.000 2.364 192 Y HA 0.778 5.328 4.550 0.000 0.000 0.340 192 Y C 0.288 176.132 175.900 -0.094 0.000 0.975 192 Y CA -0.513 57.414 58.100 -0.289 0.000 1.089 192 Y CB 2.193 40.364 38.460 -0.482 0.000 1.192 192 Y HN 0.702 nan 8.280 nan 0.000 0.454 193 A N 1.687 124.673 122.820 0.275 0.000 2.547 193 A HA 0.695 5.015 4.320 0.000 0.000 0.297 193 A C -1.222 176.437 177.584 0.126 0.000 1.056 193 A CA -0.820 51.323 52.037 0.177 0.000 0.688 193 A CB 0.313 19.341 19.000 0.045 0.000 1.282 193 A HN 0.954 nan 8.150 nan 0.000 0.400 194 c N 0.585 119.093 118.600 -0.153 0.000 2.382 194 c HA 0.858 5.428 4.570 0.000 0.000 0.327 194 c C -0.209 173.697 174.090 -0.307 0.000 1.250 194 c CA -0.632 55.380 56.329 -0.528 0.000 1.707 194 c CB 0.683 42.509 42.510 -1.140 0.000 2.272 194 c HN 0.952 nan 8.230 nan 0.000 0.506 195 E N 2.332 122.368 120.200 -0.273 0.000 2.114 195 E HA 0.527 4.877 4.350 0.000 0.000 0.266 195 E C -1.078 175.410 176.600 -0.187 0.000 0.896 195 E CA -0.339 55.956 56.400 -0.175 0.000 0.750 195 E CB 1.398 31.031 29.700 -0.113 0.000 1.121 195 E HN 0.726 nan 8.360 nan 0.000 0.413 196 V N 4.200 124.009 119.914 -0.175 0.000 2.432 196 V HA 0.283 4.403 4.120 0.000 0.000 0.275 196 V C -0.063 175.960 176.094 -0.119 0.000 1.043 196 V CA -0.335 61.859 62.300 -0.176 0.000 0.925 196 V CB 1.537 33.239 31.823 -0.201 0.000 0.985 196 V HN 0.690 nan 8.190 nan 0.000 0.466 197 T N 4.432 118.926 114.554 -0.100 0.000 2.815 197 T HA 0.559 4.909 4.350 0.000 0.000 0.289 197 T C -0.841 173.862 174.700 0.004 0.000 1.000 197 T CA -0.427 61.643 62.100 -0.050 0.000 0.958 197 T CB 0.806 69.645 68.868 -0.048 0.000 0.944 197 T HN 0.776 nan 8.240 nan 0.000 0.442 198 H N 0.988 119.988 119.070 -0.116 0.000 2.930 198 H HA 0.345 4.901 4.556 0.000 0.000 0.371 198 H C 0.824 176.118 175.328 -0.056 0.000 1.169 198 H CA -0.774 55.207 56.048 -0.111 0.000 1.157 198 H CB 2.093 31.760 29.762 -0.157 0.000 1.789 198 H HN 0.540 nan 8.280 nan 0.000 0.547 199 Q N 2.254 121.693 119.800 -0.602 0.000 2.234 199 Q HA -0.106 4.234 4.340 0.000 0.000 0.206 199 Q C 1.357 177.171 176.000 -0.310 0.000 0.980 199 Q CA 1.914 57.470 55.803 -0.412 0.000 0.869 199 Q CB -0.165 28.336 28.738 -0.396 0.000 0.912 199 Q HN 0.915 nan 8.270 nan 0.000 0.436 200 G N 1.769 110.334 108.800 -0.392 0.000 2.556 200 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 200 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 200 G C 0.771 175.681 174.900 0.017 0.000 1.258 200 G CA 0.633 45.717 45.100 -0.026 0.000 0.811 200 G HN 0.397 nan 8.290 nan 0.000 0.557 201 L N 1.078 122.334 121.223 0.054 0.000 2.467 201 L HA 0.332 4.672 4.340 0.000 0.000 0.270 201 L C 1.379 178.245 176.870 -0.007 0.000 1.205 201 L CA 0.691 55.544 54.840 0.022 0.000 0.828 201 L CB 0.560 42.628 42.059 0.015 0.000 1.101 201 L HN 0.319 nan 8.230 nan 0.000 0.479 202 S N 1.063 116.757 115.700 -0.010 0.000 2.388 202 S HA -0.067 4.404 4.470 0.000 0.000 0.223 202 S C 1.075 175.662 174.600 -0.021 0.000 1.034 202 S CA 0.483 58.673 58.200 -0.017 0.000 0.963 202 S CB -0.133 63.059 63.200 -0.013 0.000 0.827 202 S HN 0.744 nan 8.310 nan 0.000 0.481 203 S N 3.158 118.845 115.700 -0.021 0.000 2.448 203 S HA 0.500 4.970 4.470 0.000 0.000 0.320 203 S C -2.952 171.629 174.600 -0.032 0.000 1.071 203 S CA -1.868 56.316 58.200 -0.026 0.000 1.113 203 S CB 0.183 63.368 63.200 -0.025 0.000 0.972 203 S HN 0.054 nan 8.310 nan 0.000 0.465 204 P HA -0.063 nan 4.420 nan 0.000 0.247 204 P C -0.384 176.882 177.300 -0.056 0.000 1.141 204 P CA 0.278 63.350 63.100 -0.046 0.000 0.858 204 P CB 0.075 31.747 31.700 -0.046 0.000 0.804 205 V N 4.946 124.820 119.914 -0.067 0.000 2.686 205 V HA 0.226 4.346 4.120 0.000 0.000 0.295 205 V C 0.145 176.182 176.094 -0.094 0.000 1.055 205 V CA 0.583 62.837 62.300 -0.077 0.000 1.050 205 V CB 0.918 32.689 31.823 -0.087 0.000 0.984 205 V HN 0.508 nan 8.190 nan 0.000 0.482 206 T N 6.418 120.922 114.554 -0.084 0.000 2.841 206 T HA 0.571 4.921 4.350 0.000 0.000 0.283 206 T C -0.877 173.778 174.700 -0.075 0.000 1.000 206 T CA -0.685 61.364 62.100 -0.084 0.000 0.977 206 T CB 1.661 70.492 68.868 -0.062 0.000 0.979 206 T HN 0.643 nan 8.240 nan 0.000 0.446 207 K N 1.704 122.059 120.400 -0.074 0.000 2.378 207 K HA 0.762 5.082 4.320 0.000 0.000 0.252 207 K C -0.919 175.704 176.600 0.038 0.000 0.931 207 K CA -0.469 55.795 56.287 -0.039 0.000 0.794 207 K CB 1.526 33.977 32.500 -0.081 0.000 1.181 207 K HN 0.821 nan 8.250 nan 0.000 0.425 208 S N 1.626 117.384 115.700 0.097 0.000 2.596 208 S HA 0.833 5.303 4.470 0.000 0.000 0.270 208 S C -1.247 173.518 174.600 0.276 0.000 1.155 208 S CA -0.985 57.315 58.200 0.167 0.000 0.827 208 S CB 0.855 64.088 63.200 0.055 0.000 1.130 208 S HN 0.546 nan 8.310 nan 0.000 0.467 209 F N -0.896 119.134 119.950 0.133 0.000 2.686 209 F HA 0.810 5.337 4.527 0.000 0.000 0.311 209 F C -1.722 174.174 175.800 0.160 0.000 1.128 209 F CA -0.987 57.090 58.000 0.127 0.000 0.946 209 F CB 1.165 40.244 39.000 0.132 0.000 1.336 209 F HN 0.522 nan 8.300 nan 0.000 0.457 210 N N 1.678 120.505 118.700 0.212 0.000 2.314 210 N HA 0.396 5.137 4.740 0.000 0.000 0.294 210 N C -0.907 174.758 175.510 0.258 0.000 1.029 210 N CA -0.890 52.223 53.050 0.105 0.000 0.845 210 N CB 2.365 40.891 38.487 0.065 0.000 1.321 210 N HN 0.876 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.630 120.500 0.217 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.246 56.100 0.243 0.000 0.921 211 R CB 0.000 30.412 30.300 0.187 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535