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 1hzh_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSPGERAT FScRSSHIRS RRVAWYQHKP GQAPRLVIHG DATA SEQUENCE VSNRASGISD RFSGSGSGTD FTLTITRVEP EDFALYYcQV YGASSYTFGQ DATA SEQUENCE GTKLERKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.377 176.600 -0.372 0.000 1.382 1 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 1 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 2 I N 1.403 121.755 120.570 -0.363 0.000 2.441 2 I HA 0.160 4.330 4.170 0.000 0.000 0.287 2 I C -0.299 175.681 176.117 -0.228 0.000 1.049 2 I CA -0.073 60.965 61.300 -0.436 0.000 1.381 2 I CB 0.814 38.668 38.000 -0.243 0.000 1.409 2 I HN 0.131 nan 8.210 nan 0.000 0.523 3 V N 7.463 127.262 119.914 -0.191 0.000 2.448 3 V HA 0.429 4.549 4.120 0.000 0.000 0.295 3 V C -0.107 175.966 176.094 -0.035 0.000 1.025 3 V CA -0.706 61.547 62.300 -0.078 0.000 0.859 3 V CB 1.582 33.375 31.823 -0.050 0.000 0.988 3 V HN 0.421 nan 8.190 nan 0.000 0.431 4 L N 4.191 125.411 121.223 -0.004 0.000 2.287 4 L HA 0.542 4.882 4.340 0.000 0.000 0.287 4 L C 0.080 176.982 176.870 0.053 0.000 1.022 4 L CA -0.114 54.736 54.840 0.018 0.000 0.814 4 L CB 1.755 43.811 42.059 -0.005 0.000 1.217 4 L HN 0.569 nan 8.230 nan 0.000 0.420 5 T N 2.971 117.563 114.554 0.064 0.000 2.821 5 T HA 0.283 4.633 4.350 0.000 0.000 0.307 5 T C -0.149 174.614 174.700 0.105 0.000 1.034 5 T CA -0.430 61.717 62.100 0.079 0.000 0.953 5 T CB 1.018 69.927 68.868 0.068 0.000 0.968 5 T HN 0.489 nan 8.240 nan 0.000 0.462 6 Q N 1.769 121.643 119.800 0.124 0.000 2.299 6 Q HA 0.582 4.922 4.340 0.000 0.000 0.246 6 Q C -0.192 175.909 176.000 0.168 0.000 0.935 6 Q CA -0.360 55.545 55.803 0.170 0.000 0.887 6 Q CB 1.167 30.020 28.738 0.192 0.000 1.223 6 Q HN 0.613 nan 8.270 nan 0.000 0.439 7 S N 2.213 118.036 115.700 0.205 0.000 2.536 7 S HA 0.623 5.093 4.470 0.000 0.000 0.271 7 S C -2.755 171.951 174.600 0.177 0.000 1.134 7 S CA -1.429 56.866 58.200 0.158 0.000 0.897 7 S CB 1.609 64.878 63.200 0.115 0.000 1.094 7 S HN 0.381 nan 8.310 nan 0.000 0.473 8 P HA 0.337 nan 4.420 nan 0.000 0.280 8 P C 1.054 178.425 177.300 0.118 0.000 1.272 8 P CA -0.321 62.834 63.100 0.092 0.000 0.819 8 P CB 0.599 32.327 31.700 0.046 0.000 1.122 9 G N 0.767 109.619 108.800 0.088 0.000 2.514 9 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 9 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 9 G C 0.119 175.077 174.900 0.098 0.000 1.198 9 G CA 1.037 46.188 45.100 0.085 0.000 0.780 9 G HN 0.581 nan 8.290 nan 0.000 0.565 10 T N -0.101 114.502 114.554 0.082 0.000 2.848 10 T HA 0.508 4.858 4.350 0.000 0.000 0.285 10 T C -1.416 173.339 174.700 0.092 0.000 0.995 10 T CA -0.426 61.733 62.100 0.098 0.000 0.970 10 T CB 2.370 71.275 68.868 0.061 0.000 0.976 10 T HN 0.153 nan 8.240 nan 0.000 0.441 11 L N 4.142 125.438 121.223 0.122 0.000 2.318 11 L HA 0.622 4.962 4.340 0.000 0.000 0.277 11 L C -0.363 176.580 176.870 0.122 0.000 1.008 11 L CA -0.249 54.623 54.840 0.054 0.000 0.846 11 L CB 1.021 43.031 42.059 -0.081 0.000 1.220 11 L HN 0.675 nan 8.230 nan 0.000 0.423 12 S N 5.566 121.343 115.700 0.128 0.000 2.474 12 S HA 0.908 5.378 4.470 0.000 0.000 0.321 12 S C -0.736 173.966 174.600 0.171 0.000 1.080 12 S CA -0.714 57.613 58.200 0.212 0.000 1.106 12 S CB 1.150 64.505 63.200 0.258 0.000 0.984 12 S HN 0.402 nan 8.310 nan 0.000 0.464 13 L N 0.868 122.216 121.223 0.208 0.000 2.409 13 L HA 0.677 5.017 4.340 0.000 0.000 0.255 13 L C 0.043 177.047 176.870 0.222 0.000 1.027 13 L CA -0.777 54.149 54.840 0.143 0.000 0.834 13 L CB 1.486 43.568 42.059 0.039 0.000 1.426 13 L HN 0.557 nan 8.230 nan 0.000 0.411 14 S N 0.338 116.123 115.700 0.142 0.000 2.616 14 S HA 0.568 5.038 4.470 0.000 0.000 0.277 14 S C -2.485 172.211 174.600 0.159 0.000 1.234 14 S CA -0.972 57.322 58.200 0.157 0.000 1.028 14 S CB 0.990 64.234 63.200 0.073 0.000 0.988 14 S HN 0.385 nan 8.310 nan 0.000 0.522 15 P HA 0.127 nan 4.420 nan 0.000 0.263 15 P C 0.917 178.250 177.300 0.055 0.000 1.175 15 P CA 1.221 64.412 63.100 0.153 0.000 0.761 15 P CB 0.156 31.963 31.700 0.178 0.000 0.794 16 G N 1.537 110.340 108.800 0.006 0.000 2.234 16 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 16 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 16 G C 0.159 175.037 174.900 -0.038 0.000 0.997 16 G CA -0.319 44.771 45.100 -0.016 0.000 0.623 16 G HN 0.540 nan 8.290 nan 0.000 0.514 17 E N 0.235 120.412 120.200 -0.038 0.000 2.345 17 E HA 0.455 4.805 4.350 0.000 0.000 0.259 17 E C 0.499 177.038 176.600 -0.102 0.000 1.117 17 E CA -0.731 55.636 56.400 -0.055 0.000 0.913 17 E CB 0.835 30.514 29.700 -0.034 0.000 1.057 17 E HN 0.323 nan 8.360 nan 0.000 0.432 18 R N 0.741 121.176 120.500 -0.108 0.000 2.265 18 R HA 0.400 4.740 4.340 0.000 0.000 0.314 18 R C -1.303 174.886 176.300 -0.185 0.000 1.053 18 R CA -0.174 55.840 56.100 -0.144 0.000 0.931 18 R CB 0.707 30.936 30.300 -0.117 0.000 1.024 18 R HN 0.460 nan 8.270 nan 0.000 0.457 19 A N 3.178 125.849 122.820 -0.249 0.000 2.318 19 A HA 0.463 4.783 4.320 0.000 0.000 0.324 19 A C -0.654 176.688 177.584 -0.403 0.000 1.170 19 A CA -0.616 51.203 52.037 -0.363 0.000 0.810 19 A CB 1.409 20.165 19.000 -0.406 0.000 1.198 19 A HN 0.789 nan 8.150 nan 0.000 0.484 20 T N -0.111 114.162 114.554 -0.468 0.000 2.881 20 T HA 0.688 5.038 4.350 0.000 0.000 0.291 20 T C -0.888 173.560 174.700 -0.420 0.000 0.990 20 T CA -0.353 61.543 62.100 -0.340 0.000 0.976 20 T CB 0.144 68.903 68.868 -0.181 0.000 0.970 20 T HN 0.256 nan 8.240 nan 0.000 0.438 21 F N 1.748 121.594 119.950 -0.172 0.000 2.421 21 F HA 0.633 5.160 4.527 0.000 0.000 0.337 21 F C 0.909 176.776 175.800 0.111 0.000 1.105 21 F CA -0.682 57.288 58.000 -0.050 0.000 1.049 21 F CB 1.974 40.875 39.000 -0.165 0.000 1.139 21 F HN 0.546 nan 8.300 nan 0.000 0.479 22 S N 1.690 117.618 115.700 0.379 0.000 2.509 22 S HA 0.555 5.025 4.470 0.000 0.000 0.297 22 S C -1.156 173.700 174.600 0.427 0.000 1.118 22 S CA -0.681 57.727 58.200 0.346 0.000 1.074 22 S CB 1.605 64.916 63.200 0.185 0.000 1.038 22 S HN 0.783 nan 8.310 nan 0.000 0.498 23 c N 4.875 123.708 118.600 0.388 0.000 2.781 23 c HA 0.609 5.179 4.570 0.000 0.000 0.348 23 c C -0.390 173.832 174.090 0.219 0.000 1.051 23 c CA -0.681 55.803 56.329 0.258 0.000 1.347 23 c CB -0.404 42.172 42.510 0.109 0.000 1.846 23 c HN 1.059 nan 8.230 nan 0.000 0.473 24 R N 4.137 124.726 120.500 0.148 0.000 2.407 24 R HA 0.778 5.118 4.340 0.000 0.000 0.303 24 R C -0.205 176.156 176.300 0.102 0.000 0.981 24 R CA 0.131 56.298 56.100 0.112 0.000 0.905 24 R CB 1.407 31.751 30.300 0.073 0.000 1.099 24 R HN 0.848 nan 8.270 nan 0.000 0.459 25 S N 1.754 117.523 115.700 0.115 0.000 2.532 25 S HA 0.174 4.644 4.470 0.000 0.000 0.301 25 S C 0.780 175.424 174.600 0.073 0.000 1.083 25 S CA -0.373 57.876 58.200 0.081 0.000 1.025 25 S CB 1.886 65.145 63.200 0.099 0.000 1.056 25 S HN 0.759 nan 8.310 nan 0.000 0.494 26 S N 0.688 116.407 115.700 0.031 0.000 2.442 26 S HA -0.052 4.418 4.470 0.000 0.000 0.236 26 S C 0.830 175.572 174.600 0.235 0.000 1.007 26 S CA 0.737 58.979 58.200 0.069 0.000 0.965 26 S CB -0.853 62.338 63.200 -0.015 0.000 0.773 26 S HN 0.873 nan 8.310 nan 0.000 0.504 27 H N -0.389 118.694 119.070 0.020 0.000 4.610 27 H HA 0.599 5.155 4.556 0.000 0.000 0.219 27 H C -0.700 174.650 175.328 0.036 0.000 1.417 27 H CA -1.105 54.952 56.048 0.014 0.000 0.949 27 H CB 0.665 30.424 29.762 -0.004 0.000 1.289 27 H HN 0.107 nan 8.280 nan 0.000 0.502 28 I N 1.790 122.471 120.570 0.185 0.000 2.646 28 I HA 0.086 4.256 4.170 0.000 0.000 0.265 28 I C 0.176 176.337 176.117 0.074 0.000 1.350 28 I CA -0.161 61.185 61.300 0.076 0.000 0.990 28 I CB 1.264 39.243 38.000 -0.036 0.000 1.352 28 I HN 0.458 nan 8.210 nan 0.000 0.509 29 R N 1.517 122.032 120.500 0.025 0.000 2.193 29 R HA 0.002 4.342 4.340 0.000 0.000 0.213 29 R C 1.924 178.209 176.300 -0.025 0.000 1.055 29 R CA 1.162 57.272 56.100 0.015 0.000 0.995 29 R CB -0.077 30.223 30.300 0.001 0.000 0.893 29 R HN 0.664 nan 8.270 nan 0.000 0.459 30 S N 0.550 116.206 115.700 -0.074 0.000 2.474 30 S HA -0.064 4.406 4.470 0.000 0.000 0.235 30 S C 0.726 175.243 174.600 -0.139 0.000 0.997 30 S CA 0.116 58.249 58.200 -0.112 0.000 0.949 30 S CB -0.132 62.967 63.200 -0.168 0.000 0.766 30 S HN 0.297 nan 8.310 nan 0.000 0.517 31 R N 0.095 120.508 120.500 -0.144 0.000 3.875 31 R HA -0.140 4.200 4.340 0.000 0.000 0.321 31 R C -0.716 175.408 176.300 -0.293 0.000 1.196 31 R CA 0.967 56.969 56.100 -0.164 0.000 0.868 31 R CB -2.074 28.189 30.300 -0.061 0.000 1.333 31 R HN 0.553 nan 8.270 nan 0.000 0.522 32 R N 1.212 121.435 120.500 -0.462 0.000 4.138 32 R HA 0.249 4.589 4.340 0.000 0.000 0.206 32 R C -0.216 175.469 176.300 -1.024 0.000 1.667 32 R CA -0.075 55.502 56.100 -0.871 0.000 1.481 32 R CB 0.685 30.352 30.300 -1.055 0.000 1.388 32 R HN -0.098 nan 8.270 nan 0.000 0.776 33 V N 0.947 120.525 119.914 -0.559 0.000 2.555 33 V HA 0.715 4.835 4.120 0.000 0.000 0.302 33 V C -0.046 176.004 176.094 -0.074 0.000 1.038 33 V CA -0.854 61.166 62.300 -0.467 0.000 0.887 33 V CB 1.765 33.124 31.823 -0.774 0.000 0.991 33 V HN 0.558 nan 8.190 nan 0.000 0.434 34 A N 3.704 126.449 122.820 -0.124 0.000 2.454 34 A HA 0.895 5.215 4.320 0.000 0.000 0.302 34 A C -1.925 175.318 177.584 -0.568 0.000 1.079 34 A CA -0.586 51.340 52.037 -0.185 0.000 0.731 34 A CB 1.300 20.171 19.000 -0.215 0.000 1.299 34 A HN 0.781 nan 8.150 nan 0.000 0.413 35 W N 0.280 121.331 121.300 -0.414 0.000 2.632 35 W HA 0.680 5.340 4.660 0.000 0.000 0.328 35 W C -0.988 175.327 176.519 -0.340 0.000 1.044 35 W CA 0.055 57.217 57.345 -0.306 0.000 1.225 35 W CB 1.527 30.935 29.460 -0.086 0.000 1.396 35 W HN 0.628 nan 8.180 nan 0.000 0.499 36 Y N 1.103 121.670 120.300 0.445 0.000 2.536 36 Y HA 0.403 4.953 4.550 0.000 0.000 0.347 36 Y C -0.045 176.075 175.900 0.367 0.000 1.000 36 Y CA -1.457 56.838 58.100 0.325 0.000 1.051 36 Y CB 2.202 40.808 38.460 0.242 0.000 1.259 36 Y HN 0.271 nan 8.280 nan 0.000 0.468 37 Q N 2.746 122.777 119.800 0.385 0.000 2.312 37 Q HA 0.361 4.701 4.340 0.000 0.000 0.263 37 Q C -1.866 174.226 176.000 0.154 0.000 0.995 37 Q CA -0.663 55.205 55.803 0.107 0.000 0.853 37 Q CB 1.641 30.431 28.738 0.087 0.000 1.300 37 Q HN 0.915 nan 8.270 nan 0.000 0.448 38 H N 2.913 121.964 119.070 -0.032 0.000 2.759 38 H HA 0.439 4.995 4.556 0.000 0.000 0.354 38 H C -1.354 173.969 175.328 -0.009 0.000 1.074 38 H CA -0.769 55.299 56.048 0.033 0.000 1.226 38 H CB 1.494 31.353 29.762 0.162 0.000 1.648 38 H HN 0.526 nan 8.280 nan 0.000 0.529 39 K N 5.375 125.803 120.400 0.047 0.000 2.270 39 K HA 0.299 4.619 4.320 0.000 0.000 0.255 39 K C -2.761 173.716 176.600 -0.205 0.000 0.936 39 K CA -2.106 54.133 56.287 -0.079 0.000 0.809 39 K CB 2.102 34.611 32.500 0.014 0.000 1.131 39 K HN 0.395 nan 8.250 nan 0.000 0.427 40 P HA -0.150 nan 4.420 nan 0.000 0.257 40 P C 0.684 177.933 177.300 -0.084 0.000 1.162 40 P CA 1.418 64.417 63.100 -0.169 0.000 0.762 40 P CB 0.328 31.977 31.700 -0.085 0.000 0.753 41 G N 2.259 111.023 108.800 -0.061 0.000 2.320 41 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 41 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 41 G C 0.236 175.159 174.900 0.038 0.000 1.033 41 G CA -0.159 44.940 45.100 -0.001 0.000 0.620 41 G HN 0.566 nan 8.290 nan 0.000 0.517 42 Q N 0.335 120.170 119.800 0.059 0.000 2.185 42 Q HA 0.702 5.042 4.340 0.000 0.000 0.225 42 Q C 0.312 176.408 176.000 0.160 0.000 0.983 42 Q CA -0.186 55.670 55.803 0.088 0.000 0.950 42 Q CB 1.195 29.979 28.738 0.077 0.000 1.176 42 Q HN 0.775 nan 8.270 nan 0.000 0.510 43 A N 1.354 124.215 122.820 0.068 0.000 2.309 43 A HA 0.493 4.813 4.320 0.000 0.000 0.298 43 A C -2.251 175.290 177.584 -0.071 0.000 1.165 43 A CA -1.429 50.592 52.037 -0.027 0.000 0.821 43 A CB -0.140 18.826 19.000 -0.057 0.000 1.102 43 A HN 0.381 nan 8.150 nan 0.000 0.500 44 P HA 0.120 nan 4.420 nan 0.000 0.266 44 P C -0.319 176.903 177.300 -0.130 0.000 1.193 44 P CA 0.255 63.178 63.100 -0.296 0.000 0.770 44 P CB 0.362 31.726 31.700 -0.559 0.000 0.836 45 R N 2.631 123.129 120.500 -0.003 0.000 2.599 45 R HA 0.454 4.794 4.340 0.000 0.000 0.295 45 R C -1.022 175.378 176.300 0.166 0.000 0.963 45 R CA -1.116 55.006 56.100 0.037 0.000 0.883 45 R CB 0.814 31.134 30.300 0.034 0.000 1.171 45 R HN 0.346 nan 8.270 nan 0.000 0.450 46 L N 5.330 126.652 121.223 0.166 0.000 2.410 46 L HA 0.128 4.468 4.340 0.000 0.000 0.273 46 L C -0.098 176.850 176.870 0.131 0.000 1.144 46 L CA 0.472 55.488 54.840 0.294 0.000 0.863 46 L CB 1.493 43.666 42.059 0.190 0.000 1.140 46 L HN 0.620 nan 8.230 nan 0.000 0.463 47 V N 5.235 125.232 119.914 0.139 0.000 2.743 47 V HA 0.277 4.397 4.120 0.000 0.000 0.237 47 V C 0.536 176.669 176.094 0.066 0.000 1.113 47 V CA 0.295 62.599 62.300 0.006 0.000 1.141 47 V CB 0.162 31.968 31.823 -0.028 0.000 0.873 47 V HN 0.582 nan 8.190 nan 0.000 0.486 48 I N 1.321 121.990 120.570 0.164 0.000 2.730 48 I HA 0.547 4.717 4.170 0.000 0.000 0.298 48 I C -0.987 175.297 176.117 0.277 0.000 1.089 48 I CA -0.319 61.121 61.300 0.234 0.000 1.041 48 I CB 1.891 40.045 38.000 0.258 0.000 1.235 48 I HN 0.484 nan 8.210 nan 0.000 0.423 49 H N 1.553 120.680 119.070 0.095 0.000 2.961 49 H HA 0.457 5.013 4.556 0.000 0.000 0.371 49 H C 0.258 175.665 175.328 0.131 0.000 1.190 49 H CA -0.488 55.611 56.048 0.086 0.000 1.138 49 H CB 1.755 31.524 29.762 0.012 0.000 1.816 49 H HN 0.776 nan 8.280 nan 0.000 0.551 50 G N 1.021 109.856 108.800 0.059 0.000 2.295 50 G HA2 -0.228 3.732 3.960 0.000 0.000 0.287 50 G HA3 -0.228 3.732 3.960 0.000 0.000 0.287 50 G C 0.798 175.656 174.900 -0.070 0.000 1.055 50 G CA 1.040 46.099 45.100 -0.068 0.000 0.922 50 G HN 1.363 nan 8.290 nan 0.000 0.503 51 V N -2.128 117.773 119.914 -0.022 0.000 0.516 51 V HA -0.355 3.765 4.120 0.000 0.000 0.092 51 V C 1.587 177.761 176.094 0.133 0.000 2.243 51 V CA 3.423 65.752 62.300 0.049 0.000 3.573 51 V CB -1.644 30.216 31.823 0.061 0.000 0.862 51 V HN 2.502 nan 8.190 nan 0.000 0.902 52 S N 0.779 116.514 115.700 0.058 0.000 2.216 52 S HA 0.684 5.154 4.470 0.000 0.000 0.156 52 S C -0.715 173.895 174.600 0.017 0.000 1.665 52 S CA -0.439 57.798 58.200 0.061 0.000 1.262 52 S CB 0.896 64.135 63.200 0.064 0.000 1.207 52 S HN 0.641 nan 8.310 nan 0.000 0.427 53 N N 2.162 120.883 118.700 0.036 0.000 2.655 53 N HA 0.218 4.958 4.740 0.000 0.000 0.277 53 N C -0.970 174.673 175.510 0.223 0.000 1.177 53 N CA -0.412 52.677 53.050 0.066 0.000 0.882 53 N CB 1.818 40.205 38.487 -0.166 0.000 1.481 53 N HN 0.513 nan 8.380 nan 0.000 0.547 54 R N 0.766 121.361 120.500 0.157 0.000 2.570 54 R HA 0.342 4.682 4.340 0.000 0.000 0.277 54 R C 0.562 176.940 176.300 0.130 0.000 1.039 54 R CA 0.039 56.217 56.100 0.131 0.000 1.065 54 R CB 0.501 30.858 30.300 0.095 0.000 0.964 54 R HN 0.498 nan 8.270 nan 0.000 0.428 55 A N 2.122 124.982 122.820 0.066 0.000 2.304 55 A HA 0.213 4.533 4.320 0.000 0.000 0.271 55 A C 0.143 177.720 177.584 -0.012 0.000 1.091 55 A CA -0.611 51.419 52.037 -0.011 0.000 0.812 55 A CB 0.568 19.544 19.000 -0.039 0.000 1.056 55 A HN 0.805 nan 8.150 nan 0.000 0.489 56 S N 0.551 116.234 115.700 -0.028 0.000 2.546 56 S HA 0.410 4.880 4.470 0.000 0.000 0.290 56 S C 1.042 175.633 174.600 -0.014 0.000 1.262 56 S CA 0.197 58.389 58.200 -0.013 0.000 1.083 56 S CB 0.088 63.277 63.200 -0.019 0.000 0.859 56 S HN 2.538 nan 8.310 nan 0.000 0.495 57 G N 1.659 110.458 108.800 -0.002 0.000 2.144 57 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 57 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 57 G C -0.295 174.598 174.900 -0.011 0.000 0.988 57 G CA -0.134 44.964 45.100 -0.003 0.000 0.659 57 G HN 0.726 nan 8.290 nan 0.000 0.522 58 I N 2.443 123.005 120.570 -0.014 0.000 2.336 58 I HA 0.500 4.670 4.170 0.000 0.000 0.292 58 I C 1.102 177.263 176.117 0.073 0.000 0.991 58 I CA -1.069 60.208 61.300 -0.039 0.000 1.227 58 I CB 1.545 39.477 38.000 -0.113 0.000 1.366 58 I HN 0.372 nan 8.210 nan 0.000 0.466 59 S N 2.693 118.490 115.700 0.161 0.000 2.560 59 S HA 0.018 4.488 4.470 0.000 0.000 0.284 59 S C 0.795 175.528 174.600 0.221 0.000 1.327 59 S CA -0.316 58.001 58.200 0.194 0.000 1.055 59 S CB 0.219 63.554 63.200 0.224 0.000 0.868 59 S HN 0.725 nan 8.310 nan 0.000 0.506 60 D N 1.561 122.035 120.400 0.124 0.000 2.411 60 D HA -0.157 4.483 4.640 0.000 0.000 0.226 60 D C 1.465 177.806 176.300 0.069 0.000 0.988 60 D CA 0.677 54.733 54.000 0.093 0.000 0.938 60 D CB -0.212 40.620 40.800 0.053 0.000 0.883 60 D HN 0.642 nan 8.370 nan 0.000 0.525 61 R N -0.631 119.912 120.500 0.073 0.000 2.148 61 R HA 0.042 4.382 4.340 0.000 0.000 0.227 61 R C 0.064 176.235 176.300 -0.216 0.000 1.103 61 R CA 0.419 56.463 56.100 -0.094 0.000 0.983 61 R CB -0.226 29.973 30.300 -0.168 0.000 0.874 61 R HN 0.226 nan 8.270 nan 0.000 0.451 62 F N 0.658 120.580 119.950 -0.047 0.000 2.375 62 F HA 0.228 4.755 4.527 0.000 0.000 0.333 62 F C 0.498 176.257 175.800 -0.068 0.000 1.104 62 F CA -0.333 57.619 58.000 -0.079 0.000 1.149 62 F CB 1.577 40.533 39.000 -0.073 0.000 1.190 62 F HN -0.119 nan 8.300 nan 0.000 0.533 63 S N 0.421 116.159 115.700 0.064 0.000 2.586 63 S HA 0.639 5.109 4.470 0.000 0.000 0.296 63 S C -0.976 173.601 174.600 -0.039 0.000 1.120 63 S CA -0.930 57.283 58.200 0.022 0.000 0.927 63 S CB 0.802 64.003 63.200 0.003 0.000 1.114 63 S HN 1.037 nan 8.310 nan 0.000 0.453 64 G N 1.241 110.039 108.800 -0.004 0.000 2.470 64 G HA2 0.719 4.679 3.960 0.000 0.000 0.320 64 G HA3 0.719 4.679 3.960 0.000 0.000 0.320 64 G C -0.230 174.733 174.900 0.105 0.000 1.245 64 G CA -0.242 44.861 45.100 0.007 0.000 0.935 64 G HN 1.434 nan 8.290 nan 0.000 0.476 65 S N 0.674 116.455 115.700 0.136 0.000 2.874 65 S HA 0.985 5.455 4.470 0.000 0.000 0.318 65 S C 0.299 175.049 174.600 0.250 0.000 1.109 65 S CA -0.057 58.234 58.200 0.151 0.000 0.878 65 S CB 1.600 64.845 63.200 0.075 0.000 1.307 65 S HN 2.493 nan 8.310 nan 0.000 0.592 66 G N -0.444 108.452 108.800 0.160 0.000 2.479 66 G HA2 0.449 4.409 3.960 0.000 0.000 0.686 66 G HA3 0.449 4.409 3.960 0.000 0.000 0.686 66 G C -0.461 174.462 174.900 0.038 0.000 1.295 66 G CA 0.162 45.292 45.100 0.050 0.000 0.922 66 G HN 2.331 nan 8.290 nan 0.000 0.582 67 S N -1.632 113.838 115.700 -0.384 0.000 2.655 67 S HA 0.894 5.364 4.470 0.000 0.000 0.266 67 S C 1.477 175.826 174.600 -0.418 0.000 1.149 67 S CA 0.689 58.800 58.200 -0.148 0.000 0.818 67 S CB 1.008 64.201 63.200 -0.012 0.000 1.130 67 S HN 3.044 nan 8.310 nan 0.000 0.476 68 G N 1.297 110.063 108.800 -0.056 0.000 2.774 68 G HA2 -0.409 3.551 3.960 0.000 0.000 0.342 68 G HA3 -0.409 3.551 3.960 0.000 0.000 0.342 68 G C 1.031 175.893 174.900 -0.064 0.000 1.185 68 G CA 1.935 47.010 45.100 -0.041 0.000 0.956 68 G HN 1.885 nan 8.290 nan 0.000 0.561 69 T N 0.822 115.262 114.554 -0.190 0.000 2.990 69 T HA 0.292 4.642 4.350 0.000 0.000 0.250 69 T C -0.153 174.388 174.700 -0.264 0.000 1.041 69 T CA 1.129 63.163 62.100 -0.109 0.000 1.010 69 T CB -0.135 68.713 68.868 -0.035 0.000 1.003 69 T HN 0.514 nan 8.240 nan 0.000 0.499 70 D N 0.847 120.897 120.400 -0.584 0.000 2.391 70 D HA 0.427 5.067 4.640 0.000 0.000 0.245 70 D C -1.210 174.608 176.300 -0.804 0.000 1.069 70 D CA -0.257 53.467 54.000 -0.461 0.000 0.831 70 D CB 1.530 42.203 40.800 -0.211 0.000 1.204 70 D HN 0.197 nan 8.370 nan 0.000 0.503 71 F N 0.221 120.251 119.950 0.135 0.000 2.565 71 F HA 0.435 4.962 4.527 0.000 0.000 0.313 71 F C 0.600 176.623 175.800 0.372 0.000 1.091 71 F CA -0.508 57.624 58.000 0.219 0.000 0.915 71 F CB 2.335 41.452 39.000 0.194 0.000 1.208 71 F HN -0.023 nan 8.300 nan 0.000 0.453 72 T N 2.802 117.652 114.554 0.492 0.000 2.916 72 T HA 0.752 5.102 4.350 0.000 0.000 0.292 72 T C -1.840 172.854 174.700 -0.011 0.000 1.064 72 T CA -0.680 61.600 62.100 0.300 0.000 1.011 72 T CB 2.181 71.114 68.868 0.109 0.000 1.152 72 T HN 0.451 nan 8.240 nan 0.000 0.510 73 L N 2.172 123.166 121.223 -0.382 0.000 2.464 73 L HA 0.776 5.116 4.340 0.000 0.000 0.266 73 L C -0.694 176.020 176.870 -0.261 0.000 0.965 73 L CA -0.092 54.325 54.840 -0.704 0.000 0.833 73 L CB 1.898 42.905 42.059 -1.753 0.000 1.296 73 L HN 0.938 nan 8.230 nan 0.000 0.405 74 T N 2.947 117.374 114.554 -0.212 0.000 2.909 74 T HA 0.750 5.100 4.350 0.000 0.000 0.299 74 T C -0.826 173.713 174.700 -0.269 0.000 1.073 74 T CA -0.734 61.252 62.100 -0.189 0.000 0.999 74 T CB 1.513 70.286 68.868 -0.157 0.000 1.098 74 T HN 0.439 nan 8.240 nan 0.000 0.477 75 I N 3.536 123.904 120.570 -0.336 0.000 2.362 75 I HA 0.259 4.429 4.170 0.000 0.000 0.289 75 I C 1.854 177.779 176.117 -0.319 0.000 0.994 75 I CA -0.839 60.160 61.300 -0.502 0.000 1.158 75 I CB 0.390 38.040 38.000 -0.583 0.000 1.315 75 I HN 1.033 nan 8.210 nan 0.000 0.451 76 T N 4.168 118.562 114.554 -0.265 0.000 2.607 76 T HA -0.132 4.218 4.350 0.000 0.000 0.267 76 T C 0.930 175.535 174.700 -0.158 0.000 1.049 76 T CA 1.147 63.145 62.100 -0.170 0.000 1.162 76 T CB -0.139 68.655 68.868 -0.124 0.000 0.863 76 T HN 0.575 nan 8.240 nan 0.000 0.424 77 R N 0.449 120.845 120.500 -0.173 0.000 2.514 77 R HA 0.560 4.900 4.340 0.000 0.000 0.296 77 R C -1.491 174.707 176.300 -0.171 0.000 1.012 77 R CA -0.633 55.385 56.100 -0.137 0.000 0.897 77 R CB 2.533 32.782 30.300 -0.085 0.000 1.184 77 R HN 0.061 nan 8.270 nan 0.000 0.440 78 V N 3.704 123.515 119.914 -0.171 0.000 2.529 78 V HA 0.016 4.136 4.120 0.000 0.000 0.292 78 V C 0.683 176.699 176.094 -0.130 0.000 1.028 78 V CA 0.324 62.495 62.300 -0.215 0.000 1.074 78 V CB 0.517 32.180 31.823 -0.266 0.000 0.958 78 V HN 0.601 nan 8.190 nan 0.000 0.481 79 E N 6.219 126.352 120.200 -0.112 0.000 2.254 79 E HA 0.319 4.669 4.350 0.000 0.000 0.261 79 E C -1.739 174.912 176.600 0.086 0.000 1.051 79 E CA -2.151 54.255 56.400 0.011 0.000 0.902 79 E CB 1.139 30.869 29.700 0.049 0.000 1.168 79 E HN 0.283 nan 8.360 nan 0.000 0.423 80 P HA -0.143 nan 4.420 nan 0.000 0.218 80 P C 0.972 178.511 177.300 0.398 0.000 1.149 80 P CA 1.236 64.567 63.100 0.384 0.000 0.817 80 P CB 0.286 32.116 31.700 0.217 0.000 0.785 81 E N -0.762 119.581 120.200 0.238 0.000 2.502 81 E HA -0.102 4.248 4.350 0.000 0.000 0.194 81 E C 0.548 177.287 176.600 0.231 0.000 1.062 81 E CA 0.755 57.285 56.400 0.217 0.000 0.867 81 E CB -0.673 29.120 29.700 0.157 0.000 0.888 81 E HN 0.222 nan 8.360 nan 0.000 0.510 82 D N 1.000 121.513 120.400 0.188 0.000 2.162 82 D HA -0.025 4.615 4.640 0.000 0.000 0.203 82 D C 0.098 176.526 176.300 0.212 0.000 0.967 82 D CA 0.268 54.397 54.000 0.216 0.000 0.840 82 D CB -0.448 40.392 40.800 0.066 0.000 0.972 82 D HN 0.163 nan 8.370 nan 0.000 0.482 83 F N 1.266 121.355 119.950 0.233 0.000 2.440 83 F HA 0.173 4.700 4.527 0.000 0.000 0.379 83 F C 1.056 176.927 175.800 0.118 0.000 1.061 83 F CA -0.081 58.037 58.000 0.197 0.000 1.026 83 F CB -0.278 38.802 39.000 0.133 0.000 0.967 83 F HN -0.101 nan 8.300 nan 0.000 0.547 84 A N 3.166 126.096 122.820 0.185 0.000 2.588 84 A HA 0.771 5.091 4.320 0.000 0.000 0.309 84 A C -1.548 175.920 177.584 -0.193 0.000 1.173 84 A CA -0.967 51.036 52.037 -0.056 0.000 0.631 84 A CB 0.804 19.679 19.000 -0.208 0.000 1.364 84 A HN 0.413 nan 8.150 nan 0.000 0.526 85 L N 0.507 121.559 121.223 -0.285 0.000 2.307 85 L HA 0.556 4.896 4.340 0.000 0.000 0.282 85 L C -1.526 175.030 176.870 -0.522 0.000 1.051 85 L CA -0.383 54.289 54.840 -0.279 0.000 0.804 85 L CB 1.129 43.100 42.059 -0.147 0.000 1.197 85 L HN 0.666 nan 8.230 nan 0.000 0.431 86 Y N 2.228 122.422 120.300 -0.177 0.000 2.331 86 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 86 Y C -0.609 175.247 175.900 -0.074 0.000 0.960 86 Y CA -0.666 57.367 58.100 -0.112 0.000 1.130 86 Y CB 1.252 39.411 38.460 -0.501 0.000 1.164 86 Y HN 0.292 nan 8.280 nan 0.000 0.458 87 Y N 1.570 122.093 120.300 0.371 0.000 2.567 87 Y HA 0.675 5.225 4.550 0.000 0.000 0.333 87 Y C 0.295 176.217 175.900 0.036 0.000 1.106 87 Y CA -1.317 56.939 58.100 0.260 0.000 1.157 87 Y CB 1.451 40.100 38.460 0.315 0.000 1.277 87 Y HN 0.682 nan 8.280 nan 0.000 0.490 88 c N 0.514 119.068 118.600 -0.077 0.000 2.779 88 c HA 0.973 5.543 4.570 0.000 0.000 0.314 88 c C -1.083 172.839 174.090 -0.280 0.000 1.231 88 c CA -0.704 55.224 56.329 -0.669 0.000 1.652 88 c CB 1.036 42.797 42.510 -1.249 0.000 2.198 88 c HN 0.984 nan 8.230 nan 0.000 0.483 89 Q N 0.735 120.286 119.800 -0.414 0.000 2.522 89 Q HA 0.762 5.102 4.340 0.000 0.000 0.285 89 Q C -2.062 173.733 176.000 -0.342 0.000 0.982 89 Q CA -0.787 54.804 55.803 -0.353 0.000 0.805 89 Q CB 1.648 30.057 28.738 -0.548 0.000 1.457 89 Q HN 0.686 nan 8.270 nan 0.000 0.394 90 V N 2.340 122.047 119.914 -0.345 0.000 2.513 90 V HA 0.667 4.787 4.120 0.000 0.000 0.299 90 V C -1.016 174.853 176.094 -0.375 0.000 1.035 90 V CA -0.503 61.544 62.300 -0.421 0.000 0.889 90 V CB 0.742 32.337 31.823 -0.380 0.000 0.988 90 V HN 0.785 nan 8.190 nan 0.000 0.440 91 Y N 1.182 121.265 120.300 -0.363 0.000 2.665 91 Y HA 0.970 5.520 4.550 0.000 0.000 0.336 91 Y C 0.227 175.784 175.900 -0.572 0.000 1.085 91 Y CA -0.979 56.835 58.100 -0.476 0.000 1.096 91 Y CB 1.271 39.668 38.460 -0.104 0.000 1.301 91 Y HN 1.156 nan 8.280 nan 0.000 0.493 92 G N -0.285 108.114 108.800 -0.668 0.000 2.705 92 G HA2 0.358 4.318 3.960 0.000 0.000 0.686 92 G HA3 0.358 4.318 3.960 0.000 0.000 0.686 92 G C 0.133 174.790 174.900 -0.404 0.000 1.285 92 G CA -0.127 44.784 45.100 -0.315 0.000 0.800 92 G HN 2.466 nan 8.290 nan 0.000 0.611 93 A N 0.285 123.039 122.820 -0.109 0.000 2.560 93 A HA 0.268 4.588 4.320 0.000 0.000 0.299 93 A C 2.265 179.811 177.584 -0.063 0.000 1.484 93 A CA 2.225 54.228 52.037 -0.056 0.000 0.749 93 A CB -1.741 17.212 19.000 -0.079 0.000 1.072 93 A HN 3.049 nan 8.150 nan 0.000 0.426 94 S N -3.419 112.324 115.700 0.072 0.000 3.473 94 S HA -0.186 4.284 4.470 0.000 0.000 0.339 94 S C 0.164 174.760 174.600 -0.007 0.000 1.148 94 S CA 1.231 59.528 58.200 0.162 0.000 0.969 94 S CB -2.281 60.986 63.200 0.112 0.000 0.936 94 S HN 2.198 nan 8.310 nan 0.000 0.530 95 S N 1.258 116.757 115.700 -0.335 0.000 2.080 95 S HA 0.537 5.007 4.470 0.000 0.000 0.162 95 S C -1.042 173.272 174.600 -0.478 0.000 1.618 95 S CA -0.592 57.433 58.200 -0.292 0.000 1.200 95 S CB 0.086 63.125 63.200 -0.268 0.000 1.135 95 S HN 0.485 nan 8.310 nan 0.000 0.455 96 Y N 1.398 121.665 120.300 -0.055 0.000 2.593 96 Y HA 0.506 5.056 4.550 0.000 0.000 0.331 96 Y C 0.706 176.536 175.900 -0.117 0.000 0.986 96 Y CA -0.564 57.478 58.100 -0.097 0.000 1.262 96 Y CB 1.428 39.866 38.460 -0.037 0.000 1.098 96 Y HN 0.240 nan 8.280 nan 0.000 0.506 97 T N 3.944 118.415 114.554 -0.138 0.000 2.912 97 T HA 0.682 5.032 4.350 0.000 0.000 0.299 97 T C -1.058 173.522 174.700 -0.201 0.000 1.052 97 T CA -0.537 61.523 62.100 -0.066 0.000 0.996 97 T CB 0.540 69.385 68.868 -0.039 0.000 1.070 97 T HN 0.230 nan 8.240 nan 0.000 0.465 98 F N 1.368 121.342 119.950 0.039 0.000 2.497 98 F HA 0.722 5.249 4.527 0.000 0.000 0.331 98 F C 1.279 177.115 175.800 0.061 0.000 1.060 98 F CA -0.586 57.444 58.000 0.049 0.000 0.989 98 F CB 1.187 40.211 39.000 0.040 0.000 1.245 98 F HN 0.688 nan 8.300 nan 0.000 0.486 99 G N -0.029 108.959 108.800 0.314 0.000 2.580 99 G HA2 0.304 4.264 3.960 0.000 0.000 0.278 99 G HA3 0.304 4.264 3.960 0.000 0.000 0.278 99 G C 0.312 175.410 174.900 0.330 0.000 1.212 99 G CA -0.457 44.781 45.100 0.230 0.000 0.939 99 G HN 0.621 nan 8.290 nan 0.000 0.513 100 Q N -0.296 119.647 119.800 0.238 0.000 2.378 100 Q HA 0.230 4.570 4.340 0.000 0.000 0.205 100 Q C 0.824 176.964 176.000 0.233 0.000 0.954 100 Q CA 0.999 56.945 55.803 0.238 0.000 0.901 100 Q CB -0.275 28.552 28.738 0.150 0.000 0.981 100 Q HN 1.846 nan 8.270 nan 0.000 0.483 101 G N 0.280 109.157 108.800 0.129 0.000 2.788 101 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 101 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 101 G C -0.946 173.912 174.900 -0.069 0.000 1.147 101 G CA -0.249 44.689 45.100 -0.271 0.000 0.755 101 G HN 0.204 nan 8.290 nan 0.000 0.634 102 T N 1.965 116.522 114.554 0.005 0.000 2.829 102 T HA 0.571 4.921 4.350 0.000 0.000 0.280 102 T C 0.238 175.069 174.700 0.218 0.000 0.999 102 T CA -0.570 61.658 62.100 0.214 0.000 0.983 102 T CB 1.701 70.870 68.868 0.502 0.000 0.968 102 T HN 0.684 nan 8.240 nan 0.000 0.446 103 K N 3.822 124.347 120.400 0.209 0.000 2.264 103 K HA 0.391 4.711 4.320 0.000 0.000 0.277 103 K C -0.596 176.198 176.600 0.323 0.000 1.067 103 K CA -0.600 55.812 56.287 0.209 0.000 0.900 103 K CB 0.492 33.071 32.500 0.133 0.000 1.124 103 K HN 0.514 nan 8.250 nan 0.000 0.469 104 L N 6.377 127.857 121.223 0.428 0.000 2.312 104 L HA 0.177 4.517 4.340 0.000 0.000 0.287 104 L C -0.002 177.162 176.870 0.489 0.000 1.091 104 L CA -0.060 55.055 54.840 0.459 0.000 0.846 104 L CB 0.256 42.665 42.059 0.584 0.000 1.219 104 L HN 0.799 nan 8.230 nan 0.000 0.439 105 E N 4.447 124.924 120.200 0.462 0.000 2.259 105 E HA 0.388 4.738 4.350 0.000 0.000 0.257 105 E C -0.663 176.250 176.600 0.522 0.000 0.998 105 E CA -1.154 55.530 56.400 0.473 0.000 0.866 105 E CB 1.198 31.116 29.700 0.363 0.000 1.220 105 E HN 0.403 nan 8.360 nan 0.000 0.415 106 R N 1.051 121.600 120.500 0.082 0.000 2.298 106 R HA 0.163 4.503 4.340 0.000 0.000 0.310 106 R C -0.651 175.693 176.300 0.073 0.000 1.068 106 R CA -0.463 55.517 56.100 -0.200 0.000 0.957 106 R CB 0.600 30.574 30.300 -0.544 0.000 1.003 106 R HN 0.261 nan 8.270 nan 0.000 0.454 107 K N 3.723 124.194 120.400 0.117 0.000 2.205 107 K HA 0.273 4.593 4.320 0.000 0.000 0.279 107 K C -0.661 175.853 176.600 -0.143 0.000 1.027 107 K CA -0.366 55.975 56.287 0.090 0.000 0.932 107 K CB 0.832 33.411 32.500 0.133 0.000 1.032 107 K HN 0.840 nan 8.250 nan 0.000 0.466 108 R N -0.624 119.637 120.500 -0.400 0.000 2.766 108 R HA 0.408 4.748 4.340 0.000 0.000 0.270 108 R C -0.750 175.308 176.300 -0.402 0.000 1.035 108 R CA -0.848 54.984 56.100 -0.447 0.000 0.911 108 R CB -0.446 29.511 30.300 -0.571 0.000 1.243 108 R HN 0.501 nan 8.270 nan 0.000 0.460 109 T N -0.918 113.504 114.554 -0.220 0.000 2.855 109 T HA 0.278 4.628 4.350 0.000 0.000 0.314 109 T C 0.593 175.293 174.700 -0.000 0.000 1.077 109 T CA -0.713 61.344 62.100 -0.073 0.000 1.095 109 T CB 0.567 69.413 68.868 -0.036 0.000 0.987 109 T HN 0.376 nan 8.240 nan 0.000 0.546 110 V N 1.698 121.689 119.914 0.130 0.000 2.763 110 V HA 0.469 4.589 4.120 0.000 0.000 0.306 110 V C 0.740 176.964 176.094 0.216 0.000 1.059 110 V CA 0.059 62.511 62.300 0.253 0.000 1.138 110 V CB 0.026 31.964 31.823 0.192 0.000 0.940 110 V HN 1.277 nan 8.190 nan 0.000 0.489 111 A N 4.049 127.060 122.820 0.317 0.000 2.381 111 A HA 0.829 5.149 4.320 0.000 0.000 0.299 111 A C -0.134 177.599 177.584 0.248 0.000 1.049 111 A CA -0.224 51.952 52.037 0.232 0.000 0.715 111 A CB 1.364 20.478 19.000 0.189 0.000 1.222 111 A HN 1.339 nan 8.150 nan 0.000 0.428 112 A N 3.989 126.902 122.820 0.154 0.000 2.388 112 A HA 0.720 5.040 4.320 0.000 0.000 0.257 112 A C -2.221 175.362 177.584 -0.001 0.000 1.095 112 A CA -1.268 50.815 52.037 0.077 0.000 0.791 112 A CB -0.234 18.804 19.000 0.062 0.000 1.029 112 A HN 0.607 nan 8.150 nan 0.000 0.489 113 P HA 0.218 nan 4.420 nan 0.000 0.279 113 P C -0.684 176.585 177.300 -0.053 0.000 1.239 113 P CA -0.216 62.836 63.100 -0.080 0.000 0.789 113 P CB 1.156 32.622 31.700 -0.390 0.000 0.933 114 S N 1.524 117.251 115.700 0.046 0.000 2.404 114 S HA 0.268 4.738 4.470 0.000 0.000 0.309 114 S C 0.233 174.767 174.600 -0.111 0.000 1.076 114 S CA -0.602 57.573 58.200 -0.041 0.000 1.095 114 S CB 0.131 63.441 63.200 0.183 0.000 0.972 114 S HN 0.201 nan 8.310 nan 0.000 0.484 115 V N 5.078 124.795 119.914 -0.328 0.000 2.406 115 V HA 0.468 4.588 4.120 0.000 0.000 0.272 115 V C -0.591 175.202 176.094 -0.501 0.000 1.043 115 V CA -0.446 61.690 62.300 -0.274 0.000 0.915 115 V CB -0.268 31.412 31.823 -0.239 0.000 0.988 115 V HN 0.651 nan 8.190 nan 0.000 0.466 116 F N 4.799 124.636 119.950 -0.188 0.000 2.522 116 F HA 0.710 5.237 4.527 0.000 0.000 0.324 116 F C -0.078 175.342 175.800 -0.633 0.000 1.077 116 F CA -0.940 56.863 58.000 -0.328 0.000 0.944 116 F CB 1.859 40.712 39.000 -0.245 0.000 1.175 116 F HN 0.352 nan 8.300 nan 0.000 0.468 117 I N 2.471 122.725 120.570 -0.527 0.000 2.608 117 I HA 0.632 4.802 4.170 0.000 0.000 0.295 117 I C -1.851 173.846 176.117 -0.700 0.000 1.049 117 I CA -0.729 60.240 61.300 -0.551 0.000 1.063 117 I CB 1.474 39.406 38.000 -0.114 0.000 1.248 117 I HN 0.407 nan 8.210 nan 0.000 0.424 118 F N 7.324 127.289 119.950 0.025 0.000 2.529 118 F HA 0.634 5.161 4.527 0.000 0.000 0.320 118 F C -2.310 173.328 175.800 -0.269 0.000 1.118 118 F CA -2.458 55.471 58.000 -0.119 0.000 0.915 118 F CB 1.204 40.172 39.000 -0.054 0.000 1.161 118 F HN 0.230 nan 8.300 nan 0.000 0.445 119 P HA 0.327 nan 4.420 nan 0.000 0.278 119 P C -2.761 174.392 177.300 -0.245 0.000 1.266 119 P CA -1.847 60.883 63.100 -0.617 0.000 0.807 119 P CB 0.470 31.578 31.700 -0.987 0.000 1.094 120 P HA 0.024 nan 4.420 nan 0.000 0.265 120 P C 0.210 177.429 177.300 -0.136 0.000 1.193 120 P CA 0.353 63.283 63.100 -0.283 0.000 0.765 120 P CB 0.071 31.408 31.700 -0.604 0.000 0.823 121 S N 1.553 117.191 115.700 -0.104 0.000 2.576 121 S HA 0.032 4.502 4.470 0.000 0.000 0.276 121 S C 1.200 175.783 174.600 -0.029 0.000 1.339 121 S CA -0.363 57.801 58.200 -0.060 0.000 1.039 121 S CB 0.519 63.681 63.200 -0.062 0.000 0.902 121 S HN 0.580 nan 8.310 nan 0.000 0.516 122 D N 1.955 122.352 120.400 -0.005 0.000 2.116 122 D HA -0.307 4.333 4.640 0.000 0.000 0.193 122 D C 1.455 177.759 176.300 0.008 0.000 0.998 122 D CA 1.779 55.789 54.000 0.018 0.000 0.836 122 D CB -0.553 40.258 40.800 0.018 0.000 0.951 122 D HN 0.859 nan 8.370 nan 0.000 0.449 123 E N 0.930 121.126 120.200 -0.008 0.000 2.017 123 E HA -0.290 4.060 4.350 0.000 0.000 0.193 123 E C 2.418 179.009 176.600 -0.014 0.000 0.997 123 E CA 1.259 57.653 56.400 -0.010 0.000 0.804 123 E CB -0.207 29.482 29.700 -0.018 0.000 0.757 123 E HN 0.361 nan 8.360 nan 0.000 0.448 124 Q N 0.404 120.187 119.800 -0.029 0.000 2.173 124 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 124 Q C 2.266 178.250 176.000 -0.027 0.000 0.989 124 Q CA 1.785 57.566 55.803 -0.037 0.000 0.872 124 Q CB -0.251 28.449 28.738 -0.063 0.000 0.909 124 Q HN 0.446 nan 8.270 nan 0.000 0.420 125 L N 0.373 121.588 121.223 -0.013 0.000 2.447 125 L HA -0.186 4.154 4.340 0.000 0.000 0.225 125 L C 2.258 179.141 176.870 0.022 0.000 1.148 125 L CA 0.957 55.807 54.840 0.017 0.000 0.808 125 L CB -0.311 41.786 42.059 0.063 0.000 0.928 125 L HN 0.212 nan 8.230 nan 0.000 0.448 126 K N -0.146 120.260 120.400 0.011 0.000 2.097 126 K HA -0.134 4.186 4.320 0.000 0.000 0.205 126 K C 2.424 179.029 176.600 0.008 0.000 1.050 126 K CA 1.606 57.900 56.287 0.011 0.000 0.938 126 K CB -0.077 32.426 32.500 0.005 0.000 0.718 126 K HN 0.420 nan 8.250 nan 0.000 0.442 127 S N -0.815 114.885 115.700 0.000 0.000 2.345 127 S HA -0.019 4.451 4.470 0.000 0.000 0.219 127 S C 1.680 176.282 174.600 0.003 0.000 1.031 127 S CA 1.162 59.360 58.200 -0.002 0.000 0.984 127 S CB 0.060 63.253 63.200 -0.011 0.000 0.874 127 S HN 0.409 nan 8.310 nan 0.000 0.451 128 G N 0.321 109.124 108.800 0.004 0.000 2.935 128 G HA2 0.022 3.982 3.960 0.000 0.000 0.213 128 G HA3 0.022 3.982 3.960 0.000 0.000 0.213 128 G C 0.165 175.068 174.900 0.004 0.000 0.984 128 G CA 0.029 45.136 45.100 0.012 0.000 0.790 128 G HN 1.087 nan 8.290 nan 0.000 0.538 129 T N -0.768 113.775 114.554 -0.017 0.000 2.895 129 T HA 0.822 5.172 4.350 0.000 0.000 0.283 129 T C -0.103 174.551 174.700 -0.078 0.000 1.014 129 T CA 0.184 62.259 62.100 -0.040 0.000 1.037 129 T CB 2.450 71.291 68.868 -0.046 0.000 1.006 129 T HN 1.497 nan 8.240 nan 0.000 0.468 130 A N 1.857 124.604 122.820 -0.123 0.000 2.318 130 A HA 0.674 4.994 4.320 0.000 0.000 0.317 130 A C 0.023 177.461 177.584 -0.243 0.000 1.159 130 A CA -0.856 51.034 52.037 -0.244 0.000 0.799 130 A CB 1.111 19.878 19.000 -0.388 0.000 1.194 130 A HN 0.761 nan 8.150 nan 0.000 0.479 131 S N 1.669 117.232 115.700 -0.228 0.000 2.474 131 S HA 0.402 4.872 4.470 0.000 0.000 0.320 131 S C -0.364 174.140 174.600 -0.160 0.000 1.067 131 S CA -0.381 57.717 58.200 -0.170 0.000 1.127 131 S CB 0.732 63.870 63.200 -0.104 0.000 0.971 131 S HN 0.546 nan 8.310 nan 0.000 0.472 132 V N 4.859 124.667 119.914 -0.178 0.000 2.348 132 V HA 0.338 4.458 4.120 0.000 0.000 0.270 132 V C 0.182 176.366 176.094 0.151 0.000 1.037 132 V CA -0.541 61.733 62.300 -0.044 0.000 0.872 132 V CB 0.961 32.740 31.823 -0.075 0.000 1.002 132 V HN 0.570 nan 8.190 nan 0.000 0.464 133 V N 4.002 124.093 119.914 0.295 0.000 2.716 133 V HA 0.478 4.598 4.120 0.000 0.000 0.304 133 V C -0.001 176.353 176.094 0.433 0.000 1.053 133 V CA -0.472 62.078 62.300 0.416 0.000 0.984 133 V CB 1.860 33.934 31.823 0.418 0.000 1.021 133 V HN 0.967 nan 8.190 nan 0.000 0.467 134 c N 6.152 124.970 118.600 0.363 0.000 2.505 134 c HA 0.686 5.256 4.570 0.000 0.000 0.342 134 c C -0.786 173.358 174.090 0.091 0.000 1.121 134 c CA -0.629 55.740 56.329 0.067 0.000 1.306 134 c CB 0.235 42.630 42.510 -0.193 0.000 1.897 134 c HN 0.852 nan 8.230 nan 0.000 0.446 135 L N 5.966 127.227 121.223 0.064 0.000 2.360 135 L HA 0.855 5.195 4.340 0.000 0.000 0.271 135 L C -1.152 175.814 176.870 0.161 0.000 1.057 135 L CA -0.094 54.858 54.840 0.187 0.000 0.803 135 L CB 1.426 43.668 42.059 0.305 0.000 1.207 135 L HN 0.630 nan 8.230 nan 0.000 0.445 136 L N 4.221 125.564 121.223 0.200 0.000 2.415 136 L HA 0.465 4.805 4.340 0.000 0.000 0.268 136 L C -0.698 176.396 176.870 0.375 0.000 0.984 136 L CA -0.147 54.794 54.840 0.169 0.000 0.853 136 L CB 1.224 43.261 42.059 -0.036 0.000 1.215 136 L HN 0.618 nan 8.230 nan 0.000 0.419 137 N N 1.902 120.818 118.700 0.360 0.000 2.455 137 N HA 0.297 5.037 4.740 0.000 0.000 0.280 137 N C -0.186 175.497 175.510 0.288 0.000 1.055 137 N CA -0.209 53.032 53.050 0.319 0.000 0.961 137 N CB 0.566 39.250 38.487 0.328 0.000 1.121 137 N HN 0.438 nan 8.380 nan 0.000 0.476 138 N N 1.473 120.269 118.700 0.161 0.000 2.689 138 N HA -0.243 4.497 4.740 0.000 0.000 0.263 138 N C -1.245 174.326 175.510 0.101 0.000 0.987 138 N CA 0.941 54.021 53.050 0.049 0.000 0.782 138 N CB -1.365 37.145 38.487 0.039 0.000 0.903 138 N HN 0.429 nan 8.380 nan 0.000 0.547 139 F N -1.719 118.274 119.950 0.072 0.000 2.461 139 F HA 0.844 5.371 4.527 0.000 0.000 0.332 139 F C 0.019 175.984 175.800 0.275 0.000 1.073 139 F CA -1.492 56.534 58.000 0.043 0.000 1.017 139 F CB 1.055 39.905 39.000 -0.250 0.000 1.301 139 F HN 0.065 nan 8.300 nan 0.000 0.492 140 Y N 0.236 120.780 120.300 0.407 0.000 2.457 140 Y HA 0.452 5.002 4.550 0.000 0.000 0.322 140 Y C -3.185 173.004 175.900 0.482 0.000 1.218 140 Y CA -2.428 55.911 58.100 0.398 0.000 1.116 140 Y CB 1.697 40.271 38.460 0.190 0.000 1.335 140 Y HN 0.414 nan 8.280 nan 0.000 0.452 141 P HA 0.248 nan 4.420 nan 0.000 0.275 141 P C 0.534 177.829 177.300 -0.009 0.000 1.270 141 P CA -0.224 62.466 63.100 -0.684 0.000 0.791 141 P CB 0.754 32.122 31.700 -0.552 0.000 1.089 142 R N 0.778 121.164 120.500 -0.191 0.000 2.073 142 R HA -0.099 4.241 4.340 0.000 0.000 0.234 142 R C 0.392 176.775 176.300 0.140 0.000 1.134 142 R CA 1.237 57.254 56.100 -0.140 0.000 0.952 142 R CB -0.721 29.256 30.300 -0.537 0.000 0.850 142 R HN 0.625 nan 8.270 nan 0.000 0.433 143 E N 1.347 121.558 120.200 0.017 0.000 2.606 143 E HA 0.153 4.503 4.350 0.000 0.000 0.248 143 E C -0.906 175.738 176.600 0.074 0.000 1.005 143 E CA 0.381 56.793 56.400 0.020 0.000 0.946 143 E CB 0.421 30.092 29.700 -0.048 0.000 0.928 143 E HN 0.219 nan 8.360 nan 0.000 0.494 144 A N 3.858 126.718 122.820 0.067 0.000 2.547 144 A HA 0.507 4.827 4.320 0.000 0.000 0.297 144 A C -0.850 176.717 177.584 -0.029 0.000 1.056 144 A CA -0.990 51.059 52.037 0.021 0.000 0.688 144 A CB 1.489 20.400 19.000 -0.148 0.000 1.282 144 A HN 0.479 nan 8.150 nan 0.000 0.400 145 K N 0.977 121.349 120.400 -0.047 0.000 2.182 145 K HA 0.648 4.968 4.320 0.000 0.000 0.262 145 K C -1.287 175.268 176.600 -0.075 0.000 0.957 145 K CA -0.595 55.667 56.287 -0.043 0.000 0.842 145 K CB 2.162 34.642 32.500 -0.034 0.000 1.099 145 K HN 0.403 nan 8.250 nan 0.000 0.438 146 V N 3.730 123.611 119.914 -0.055 0.000 2.483 146 V HA 0.272 4.392 4.120 0.000 0.000 0.297 146 V C -0.684 175.368 176.094 -0.069 0.000 1.027 146 V CA -0.802 61.435 62.300 -0.105 0.000 0.855 146 V CB 1.574 33.350 31.823 -0.078 0.000 0.995 146 V HN 0.743 nan 8.190 nan 0.000 0.424 147 Q N 2.956 122.668 119.800 -0.147 0.000 2.375 147 Q HA 0.515 4.855 4.340 0.000 0.000 0.271 147 Q C -1.670 174.240 176.000 -0.150 0.000 1.074 147 Q CA -0.603 55.173 55.803 -0.045 0.000 0.808 147 Q CB 3.012 31.741 28.738 -0.015 0.000 1.327 147 Q HN 0.698 nan 8.270 nan 0.000 0.441 148 W N 1.445 122.753 121.300 0.014 0.000 2.578 148 W HA 0.487 5.147 4.660 0.000 0.000 0.346 148 W C -0.300 176.222 176.519 0.004 0.000 1.075 148 W CA -0.490 56.870 57.345 0.026 0.000 1.233 148 W CB 1.251 30.741 29.460 0.050 0.000 1.358 148 W HN 0.256 nan 8.180 nan 0.000 0.574 149 K N 2.194 122.727 120.400 0.222 0.000 2.705 149 K HA 0.368 4.688 4.320 0.000 0.000 0.238 149 K C -1.431 175.176 176.600 0.011 0.000 0.996 149 K CA -0.672 55.666 56.287 0.085 0.000 1.007 149 K CB 1.698 34.210 32.500 0.021 0.000 1.206 149 K HN 0.151 nan 8.250 nan 0.000 0.488 150 V N 3.554 123.439 119.914 -0.048 0.000 2.339 150 V HA 0.083 4.203 4.120 0.000 0.000 0.261 150 V C 0.111 176.121 176.094 -0.141 0.000 1.058 150 V CA -0.264 61.868 62.300 -0.281 0.000 0.897 150 V CB 0.394 31.987 31.823 -0.383 0.000 1.052 150 V HN 0.842 nan 8.190 nan 0.000 0.480 151 D N 4.100 124.402 120.400 -0.163 0.000 2.775 151 D HA -0.191 4.449 4.640 0.000 0.000 0.235 151 D C 0.894 177.169 176.300 -0.041 0.000 1.120 151 D CA 1.015 54.970 54.000 -0.074 0.000 0.708 151 D CB -1.010 39.794 40.800 0.007 0.000 1.084 151 D HN 0.861 nan 8.370 nan 0.000 0.434 152 N N -1.640 117.031 118.700 -0.048 0.000 2.725 152 N HA -0.257 4.483 4.740 0.000 0.000 0.249 152 N C -0.590 174.916 175.510 -0.006 0.000 1.103 152 N CA 1.267 54.301 53.050 -0.025 0.000 0.707 152 N CB -0.998 37.473 38.487 -0.026 0.000 1.043 152 N HN 0.563 nan 8.380 nan 0.000 0.553 153 A N 1.035 123.857 122.820 0.002 0.000 2.511 153 A HA 0.485 4.805 4.320 0.000 0.000 0.340 153 A C 0.421 178.024 177.584 0.030 0.000 1.396 153 A CA -0.595 51.453 52.037 0.018 0.000 0.887 153 A CB 0.379 19.399 19.000 0.033 0.000 1.145 153 A HN 0.356 nan 8.150 nan 0.000 0.497 154 L N 2.583 123.827 121.223 0.035 0.000 2.894 154 L HA -0.071 4.269 4.340 0.000 0.000 0.286 154 L C 0.541 177.450 176.870 0.064 0.000 1.077 154 L CA 0.919 55.791 54.840 0.054 0.000 1.070 154 L CB -0.573 41.510 42.059 0.039 0.000 1.470 154 L HN 0.672 nan 8.230 nan 0.000 0.452 155 Q N 3.366 123.224 119.800 0.096 0.000 2.500 155 Q HA 0.620 4.960 4.340 0.000 0.000 0.215 155 Q C 0.061 176.110 176.000 0.080 0.000 1.062 155 Q CA 0.318 56.166 55.803 0.074 0.000 0.996 155 Q CB 1.214 29.997 28.738 0.074 0.000 1.239 155 Q HN 0.865 nan 8.270 nan 0.000 0.578 156 S N -3.533 112.193 115.700 0.043 0.000 2.680 156 S HA 0.464 4.934 4.470 0.000 0.000 0.284 156 S C 0.197 174.805 174.600 0.014 0.000 1.055 156 S CA -0.231 57.995 58.200 0.043 0.000 0.849 156 S CB 0.756 63.983 63.200 0.045 0.000 1.068 156 S HN 1.082 nan 8.310 nan 0.000 0.453 157 G N 1.842 110.651 108.800 0.016 0.000 2.168 157 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 157 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 157 G C 0.338 175.226 174.900 -0.020 0.000 0.997 157 G CA 0.709 45.810 45.100 0.003 0.000 0.708 157 G HN 1.635 nan 8.290 nan 0.000 0.520 158 N N -0.771 117.901 118.700 -0.046 0.000 2.143 158 N HA 0.170 4.911 4.740 0.000 0.000 0.222 158 N C 0.433 175.861 175.510 -0.138 0.000 1.264 158 N CA 0.708 53.706 53.050 -0.085 0.000 0.897 158 N CB 0.343 38.769 38.487 -0.101 0.000 1.092 158 N HN 0.812 nan 8.380 nan 0.000 0.516 159 S N -0.098 115.535 115.700 -0.110 0.000 2.607 159 S HA 0.616 5.086 4.470 0.000 0.000 0.303 159 S C -0.735 173.860 174.600 -0.008 0.000 1.086 159 S CA -0.637 57.492 58.200 -0.119 0.000 0.995 159 S CB 2.438 65.563 63.200 -0.126 0.000 1.084 159 S HN 0.143 nan 8.310 nan 0.000 0.507 160 Q N 0.608 120.420 119.800 0.020 0.000 2.331 160 Q HA 0.471 4.811 4.340 0.000 0.000 0.272 160 Q C -1.002 175.054 176.000 0.095 0.000 1.062 160 Q CA -0.669 55.164 55.803 0.050 0.000 0.806 160 Q CB 2.653 31.406 28.738 0.025 0.000 1.312 160 Q HN 0.751 nan 8.270 nan 0.000 0.431 161 E N 0.522 120.780 120.200 0.097 0.000 2.284 161 E HA 0.695 5.045 4.350 0.000 0.000 0.255 161 E C -0.847 175.810 176.600 0.094 0.000 1.052 161 E CA -0.706 55.764 56.400 0.115 0.000 0.904 161 E CB 1.989 31.758 29.700 0.115 0.000 1.217 161 E HN 0.347 nan 8.360 nan 0.000 0.438 162 S N -0.165 115.598 115.700 0.105 0.000 2.558 162 S HA 0.445 4.915 4.470 0.000 0.000 0.277 162 S C -1.852 172.814 174.600 0.111 0.000 1.143 162 S CA -0.654 57.601 58.200 0.091 0.000 0.865 162 S CB 1.335 64.584 63.200 0.082 0.000 1.102 162 S HN 0.217 nan 8.310 nan 0.000 0.454 163 V N 2.627 122.599 119.914 0.096 0.000 3.114 163 V HA 0.702 4.822 4.120 0.000 0.000 0.308 163 V C 0.102 176.257 176.094 0.102 0.000 1.168 163 V CA -0.555 61.813 62.300 0.113 0.000 1.015 163 V CB 2.369 34.250 31.823 0.097 0.000 1.050 163 V HN 1.060 nan 8.190 nan 0.000 0.433 164 T N -0.511 114.116 114.554 0.121 0.000 2.934 164 T HA 0.562 4.912 4.350 0.000 0.000 0.283 164 T C -0.309 174.489 174.700 0.163 0.000 1.005 164 T CA -0.731 61.430 62.100 0.101 0.000 1.041 164 T CB 1.433 70.335 68.868 0.056 0.000 1.042 164 T HN 0.533 nan 8.240 nan 0.000 0.505 165 E N 1.407 121.665 120.200 0.096 0.000 2.373 165 E HA 0.050 4.400 4.350 0.000 0.000 0.267 165 E C 0.314 176.905 176.600 -0.014 0.000 1.032 165 E CA -0.156 56.310 56.400 0.110 0.000 0.889 165 E CB 0.627 30.354 29.700 0.044 0.000 0.984 165 E HN 0.773 nan 8.360 nan 0.000 0.425 166 Q N 1.975 121.718 119.800 -0.095 0.000 2.859 166 Q HA -0.205 4.135 4.340 0.000 0.000 0.364 166 Q C -0.534 175.248 176.000 -0.363 0.000 1.067 166 Q CA 0.427 55.843 55.803 -0.645 0.000 1.162 166 Q CB 0.221 28.697 28.738 -0.437 0.000 1.023 166 Q HN 0.339 nan 8.270 nan 0.000 0.415 167 D N 2.109 122.275 120.400 -0.390 0.000 2.487 167 D HA -0.079 4.561 4.640 0.000 0.000 0.243 167 D C 0.930 177.113 176.300 -0.195 0.000 1.154 167 D CA 0.806 54.667 54.000 -0.231 0.000 0.876 167 D CB 0.797 41.475 40.800 -0.202 0.000 1.161 167 D HN 0.576 nan 8.370 nan 0.000 0.478 168 S N 3.447 119.065 115.700 -0.137 0.000 2.402 168 S HA -0.234 4.236 4.470 0.000 0.000 0.233 168 S C 1.618 176.149 174.600 -0.116 0.000 1.030 168 S CA 1.573 59.704 58.200 -0.115 0.000 1.003 168 S CB -0.051 63.104 63.200 -0.075 0.000 0.813 168 S HN 0.576 nan 8.310 nan 0.000 0.477 169 K N 0.053 120.387 120.400 -0.110 0.000 2.240 169 K HA 0.029 4.349 4.320 0.000 0.000 0.202 169 K C 0.879 177.412 176.600 -0.112 0.000 1.053 169 K CA 1.165 57.394 56.287 -0.096 0.000 0.973 169 K CB 0.073 32.530 32.500 -0.071 0.000 0.924 169 K HN 0.486 nan 8.250 nan 0.000 0.477 170 D N -0.810 119.515 120.400 -0.125 0.000 2.440 170 D HA 0.065 4.705 4.640 0.000 0.000 0.216 170 D C -0.532 175.657 176.300 -0.186 0.000 1.150 170 D CA -0.043 53.877 54.000 -0.132 0.000 0.832 170 D CB 0.567 41.310 40.800 -0.096 0.000 0.992 170 D HN 0.002 nan 8.370 nan 0.000 0.502 171 S N -0.423 115.140 115.700 -0.227 0.000 3.614 171 S HA -0.158 4.312 4.470 0.000 0.000 0.360 171 S C 0.373 174.790 174.600 -0.304 0.000 1.023 171 S CA 1.030 59.054 58.200 -0.294 0.000 1.114 171 S CB -2.535 60.482 63.200 -0.304 0.000 0.907 171 S HN 0.843 nan 8.310 nan 0.000 0.470 172 T N -1.870 112.492 114.554 -0.319 0.000 2.926 172 T HA 0.805 5.155 4.350 0.000 0.000 0.289 172 T C -0.499 173.888 174.700 -0.522 0.000 1.054 172 T CA -0.819 61.115 62.100 -0.276 0.000 1.015 172 T CB 1.378 70.172 68.868 -0.122 0.000 1.167 172 T HN 0.156 nan 8.240 nan 0.000 0.526 173 Y N -0.436 119.634 120.300 -0.384 0.000 2.621 173 Y HA 0.708 5.258 4.550 0.000 0.000 0.334 173 Y C 0.397 175.855 175.900 -0.735 0.000 1.074 173 Y CA -0.910 56.863 58.100 -0.545 0.000 1.149 173 Y CB 2.485 40.556 38.460 -0.649 0.000 1.302 173 Y HN 0.774 nan 8.280 nan 0.000 0.501 174 S N 1.661 117.256 115.700 -0.174 0.000 2.572 174 S HA 0.546 5.016 4.470 0.000 0.000 0.274 174 S C -1.638 173.131 174.600 0.282 0.000 1.150 174 S CA -0.708 57.565 58.200 0.122 0.000 0.944 174 S CB 1.473 64.740 63.200 0.112 0.000 1.071 174 S HN 0.578 nan 8.310 nan 0.000 0.479 175 L N 2.798 124.327 121.223 0.510 0.000 2.333 175 L HA 0.866 5.206 4.340 0.000 0.000 0.269 175 L C -0.753 176.262 176.870 0.242 0.000 1.010 175 L CA -0.345 54.702 54.840 0.344 0.000 0.818 175 L CB 1.886 44.169 42.059 0.375 0.000 1.306 175 L HN 0.787 nan 8.230 nan 0.000 0.430 176 S N 1.630 117.447 115.700 0.194 0.000 2.496 176 S HA 0.306 4.776 4.470 0.000 0.000 0.221 176 S C -0.550 174.172 174.600 0.202 0.000 1.260 176 S CA -0.574 57.742 58.200 0.193 0.000 1.181 176 S CB 1.221 64.530 63.200 0.182 0.000 1.136 176 S HN 0.673 nan 8.310 nan 0.000 0.467 177 S N 2.413 118.257 115.700 0.241 0.000 2.603 177 S HA 0.660 5.130 4.470 0.000 0.000 0.268 177 S C -0.183 174.666 174.600 0.414 0.000 1.317 177 S CA 0.054 58.455 58.200 0.335 0.000 1.012 177 S CB 0.589 64.056 63.200 0.445 0.000 0.926 177 S HN 0.796 nan 8.310 nan 0.000 0.539 178 T N 4.746 119.468 114.554 0.281 0.000 2.949 178 T HA 0.331 4.681 4.350 0.000 0.000 0.300 178 T C -1.217 173.326 174.700 -0.261 0.000 0.988 178 T CA -0.578 61.570 62.100 0.081 0.000 0.993 178 T CB 1.098 69.990 68.868 0.039 0.000 0.984 178 T HN 0.549 nan 8.240 nan 0.000 0.442 179 L N 3.989 124.795 121.223 -0.694 0.000 2.276 179 L HA 0.644 4.984 4.340 0.000 0.000 0.286 179 L C -0.559 176.036 176.870 -0.459 0.000 1.061 179 L CA 0.148 54.419 54.840 -0.948 0.000 0.807 179 L CB 0.759 41.813 42.059 -1.675 0.000 1.177 179 L HN 0.680 nan 8.230 nan 0.000 0.429 180 T N 6.744 121.108 114.554 -0.316 0.000 2.881 180 T HA 0.646 4.996 4.350 0.000 0.000 0.291 180 T C -0.072 174.540 174.700 -0.146 0.000 0.990 180 T CA -0.327 61.653 62.100 -0.200 0.000 0.976 180 T CB 1.573 70.358 68.868 -0.139 0.000 0.970 180 T HN 0.466 nan 8.240 nan 0.000 0.438 181 L N 1.441 122.593 121.223 -0.118 0.000 2.250 181 L HA 0.715 5.055 4.340 0.000 0.000 0.252 181 L C 0.321 177.174 176.870 -0.027 0.000 1.054 181 L CA -1.259 53.549 54.840 -0.055 0.000 0.856 181 L CB 2.007 44.060 42.059 -0.011 0.000 1.443 181 L HN 0.668 nan 8.230 nan 0.000 0.427 182 S N -1.218 114.491 115.700 0.014 0.000 2.610 182 S HA 0.186 4.656 4.470 0.000 0.000 0.273 182 S C 0.623 175.270 174.600 0.078 0.000 1.274 182 S CA -0.600 57.618 58.200 0.030 0.000 1.023 182 S CB 1.347 64.567 63.200 0.034 0.000 0.962 182 S HN 0.721 nan 8.310 nan 0.000 0.523 183 K N 0.920 121.367 120.400 0.078 0.000 2.286 183 K HA -0.150 4.170 4.320 0.000 0.000 0.203 183 K C 1.756 178.452 176.600 0.160 0.000 1.045 183 K CA 1.457 57.827 56.287 0.138 0.000 0.935 183 K CB -0.651 31.910 32.500 0.101 0.000 0.737 183 K HN 0.638 nan 8.250 nan 0.000 0.460 184 A N 1.968 124.857 122.820 0.115 0.000 1.897 184 A HA -0.148 4.172 4.320 0.000 0.000 0.215 184 A C 1.672 179.343 177.584 0.145 0.000 1.181 184 A CA 1.613 53.714 52.037 0.107 0.000 0.620 184 A CB -0.348 18.698 19.000 0.076 0.000 0.821 184 A HN 0.414 nan 8.150 nan 0.000 0.443 185 D N -1.502 118.992 120.400 0.157 0.000 2.123 185 D HA -0.136 4.504 4.640 0.000 0.000 0.200 185 D C 1.710 178.187 176.300 0.294 0.000 0.976 185 D CA 1.414 55.527 54.000 0.189 0.000 0.831 185 D CB -0.461 40.395 40.800 0.094 0.000 0.974 185 D HN 0.525 nan 8.370 nan 0.000 0.469 186 Y N 2.025 122.420 120.300 0.159 0.000 2.256 186 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 186 Y C 1.254 177.318 175.900 0.274 0.000 1.155 186 Y CA 1.289 59.531 58.100 0.235 0.000 1.203 186 Y CB -0.037 38.469 38.460 0.076 0.000 0.980 186 Y HN -0.033 nan 8.280 nan 0.000 0.530 187 E N -0.304 119.963 120.200 0.112 0.000 2.394 187 E HA 0.069 4.419 4.350 0.000 0.000 0.191 187 E C 0.558 177.189 176.600 0.051 0.000 1.044 187 E CA 0.030 56.429 56.400 -0.001 0.000 0.939 187 E CB 0.135 29.853 29.700 0.031 0.000 1.089 187 E HN 0.419 nan 8.360 nan 0.000 0.456 188 K N 0.011 120.501 120.400 0.150 0.000 2.501 188 K HA 0.195 4.515 4.320 0.000 0.000 0.204 188 K C -0.615 175.934 176.600 -0.084 0.000 1.067 188 K CA -0.031 56.301 56.287 0.076 0.000 1.060 188 K CB 0.725 33.298 32.500 0.122 0.000 0.873 188 K HN 0.046 nan 8.250 nan 0.000 0.540 189 H N -1.156 117.884 119.070 -0.051 0.000 2.990 189 H HA 0.353 4.909 4.556 0.000 0.000 0.343 189 H C 0.121 175.360 175.328 -0.149 0.000 1.270 189 H CA -0.810 55.158 56.048 -0.134 0.000 1.118 189 H CB 1.687 31.305 29.762 -0.240 0.000 1.861 189 H HN -0.219 nan 8.280 nan 0.000 0.544 190 K N -0.052 120.292 120.400 -0.094 0.000 2.418 190 K HA 0.255 4.575 4.320 0.000 0.000 0.208 190 K C -0.298 176.205 176.600 -0.162 0.000 1.261 190 K CA 0.093 56.329 56.287 -0.085 0.000 0.874 190 K CB 0.825 33.285 32.500 -0.067 0.000 1.451 190 K HN 0.089 nan 8.250 nan 0.000 0.466 191 V N 3.010 122.788 119.914 -0.227 0.000 2.521 191 V HA 0.021 4.141 4.120 0.000 0.000 0.286 191 V C -0.994 174.827 176.094 -0.455 0.000 1.034 191 V CA 0.320 62.470 62.300 -0.250 0.000 1.045 191 V CB -0.192 31.535 31.823 -0.160 0.000 0.974 191 V HN 0.165 nan 8.190 nan 0.000 0.480 192 Y N 3.509 123.581 120.300 -0.380 0.000 2.402 192 Y HA 0.674 5.224 4.550 0.000 0.000 0.325 192 Y C 0.324 176.084 175.900 -0.233 0.000 1.009 192 Y CA -0.268 57.603 58.100 -0.382 0.000 1.278 192 Y CB 1.631 39.556 38.460 -0.891 0.000 1.105 192 Y HN 0.753 nan 8.280 nan 0.000 0.476 193 A N 1.303 124.168 122.820 0.076 0.000 2.346 193 A HA 0.797 5.117 4.320 0.000 0.000 0.313 193 A C -1.163 176.386 177.584 -0.059 0.000 1.140 193 A CA -0.706 51.346 52.037 0.024 0.000 0.826 193 A CB 1.314 20.294 19.000 -0.034 0.000 1.332 193 A HN 0.740 nan 8.150 nan 0.000 0.457 194 c N 0.986 119.438 118.600 -0.246 0.000 2.547 194 c HA 0.570 5.140 4.570 0.000 0.000 0.327 194 c C -0.333 173.529 174.090 -0.380 0.000 1.076 194 c CA -0.423 55.556 56.329 -0.583 0.000 1.390 194 c CB -0.771 41.272 42.510 -0.779 0.000 1.918 194 c HN 0.929 nan 8.230 nan 0.000 0.438 195 E N 3.785 123.797 120.200 -0.314 0.000 2.223 195 E HA 0.494 4.844 4.350 0.000 0.000 0.282 195 E C -0.928 175.546 176.600 -0.210 0.000 1.046 195 E CA -0.105 56.172 56.400 -0.205 0.000 0.857 195 E CB 1.003 30.624 29.700 -0.132 0.000 1.055 195 E HN 0.627 nan 8.360 nan 0.000 0.409 196 V N 4.742 124.548 119.914 -0.181 0.000 2.409 196 V HA 0.279 4.399 4.120 0.000 0.000 0.291 196 V C -0.266 175.759 176.094 -0.115 0.000 1.020 196 V CA -0.602 61.594 62.300 -0.172 0.000 0.848 196 V CB 1.879 33.578 31.823 -0.207 0.000 0.990 196 V HN 0.724 nan 8.190 nan 0.000 0.430 197 T N 4.303 118.805 114.554 -0.088 0.000 2.797 197 T HA 0.676 5.026 4.350 0.000 0.000 0.279 197 T C -0.896 173.809 174.700 0.009 0.000 0.991 197 T CA -0.405 61.669 62.100 -0.042 0.000 0.979 197 T CB 1.340 70.182 68.868 -0.044 0.000 0.943 197 T HN 0.820 nan 8.240 nan 0.000 0.444 198 H N 0.437 119.450 119.070 -0.096 0.000 2.990 198 H HA 0.335 4.891 4.556 0.000 0.000 0.343 198 H C 0.561 175.869 175.328 -0.032 0.000 1.270 198 H CA -0.628 55.371 56.048 -0.082 0.000 1.118 198 H CB 1.867 31.564 29.762 -0.108 0.000 1.861 198 H HN 0.524 nan 8.280 nan 0.000 0.544 199 Q N 1.095 120.527 119.800 -0.613 0.000 2.436 199 Q HA 0.013 4.353 4.340 0.000 0.000 0.209 199 Q C 0.758 176.720 176.000 -0.064 0.000 0.965 199 Q CA 1.361 56.985 55.803 -0.297 0.000 0.910 199 Q CB 0.011 28.549 28.738 -0.332 0.000 0.980 199 Q HN 0.842 nan 8.270 nan 0.000 0.491 200 G N -0.135 108.752 108.800 0.145 0.000 2.921 200 G HA2 0.194 4.154 3.960 0.000 0.000 0.213 200 G HA3 0.194 4.154 3.960 0.000 0.000 0.213 200 G C 0.253 175.237 174.900 0.141 0.000 1.143 200 G CA -0.318 44.917 45.100 0.224 0.000 0.764 200 G HN 0.137 nan 8.290 nan 0.000 0.542 201 L N 1.108 122.404 121.223 0.122 0.000 2.262 201 L HA 0.387 4.727 4.340 0.000 0.000 0.288 201 L C 1.381 178.264 176.870 0.022 0.000 1.035 201 L CA -0.757 54.115 54.840 0.054 0.000 0.820 201 L CB 1.759 43.839 42.059 0.036 0.000 1.204 201 L HN 0.062 nan 8.230 nan 0.000 0.424 202 R N 0.867 121.374 120.500 0.012 0.000 2.127 202 R HA -0.044 4.296 4.340 0.000 0.000 0.238 202 R C 0.059 176.354 176.300 -0.008 0.000 1.134 202 R CA 0.844 56.944 56.100 0.001 0.000 0.975 202 R CB -0.077 30.223 30.300 0.000 0.000 0.865 202 R HN 0.533 nan 8.270 nan 0.000 0.447 203 S N -0.630 115.063 115.700 -0.013 0.000 2.546 203 S HA 0.337 4.807 4.470 0.000 0.000 0.274 203 S C -2.702 171.880 174.600 -0.030 0.000 1.121 203 S CA -1.324 56.864 58.200 -0.021 0.000 0.887 203 S CB 2.374 65.561 63.200 -0.022 0.000 1.094 203 S HN -0.175 nan 8.310 nan 0.000 0.474 204 P HA 0.086 nan 4.420 nan 0.000 0.260 204 P C -0.958 176.303 177.300 -0.065 0.000 1.185 204 P CA 0.009 63.078 63.100 -0.053 0.000 0.763 204 P CB 0.161 31.830 31.700 -0.052 0.000 0.776 205 V N 4.836 124.700 119.914 -0.083 0.000 2.530 205 V HA 0.205 4.325 4.120 0.000 0.000 0.282 205 V C 0.586 176.610 176.094 -0.117 0.000 1.048 205 V CA 0.433 62.674 62.300 -0.098 0.000 0.997 205 V CB 1.107 32.860 31.823 -0.117 0.000 0.987 205 V HN 0.500 nan 8.190 nan 0.000 0.477 206 T N 5.704 120.195 114.554 -0.105 0.000 2.864 206 T HA 0.382 4.732 4.350 0.000 0.000 0.299 206 T C -0.455 174.186 174.700 -0.097 0.000 1.011 206 T CA -0.843 61.192 62.100 -0.108 0.000 0.975 206 T CB 0.772 69.591 68.868 -0.081 0.000 0.962 206 T HN 0.433 nan 8.240 nan 0.000 0.448 207 K N 2.806 123.136 120.400 -0.116 0.000 2.213 207 K HA 0.731 5.051 4.320 0.000 0.000 0.270 207 K C 0.096 176.691 176.600 -0.008 0.000 1.002 207 K CA -0.534 55.703 56.287 -0.082 0.000 0.868 207 K CB 1.782 34.200 32.500 -0.136 0.000 1.093 207 K HN 0.775 nan 8.250 nan 0.000 0.454 208 S N 1.461 117.200 115.700 0.065 0.000 2.794 208 S HA 0.849 5.319 4.470 0.000 0.000 0.299 208 S C -0.729 174.057 174.600 0.309 0.000 1.179 208 S CA -0.810 57.481 58.200 0.152 0.000 0.838 208 S CB 1.316 64.532 63.200 0.026 0.000 1.206 208 S HN 0.542 nan 8.310 nan 0.000 0.523 209 F N -1.246 118.778 119.950 0.124 0.000 3.052 209 F HA 0.830 5.357 4.527 0.000 0.000 0.323 209 F C -1.954 173.956 175.800 0.183 0.000 1.178 209 F CA -1.087 56.994 58.000 0.134 0.000 0.892 209 F CB 0.411 39.497 39.000 0.144 0.000 1.416 209 F HN 0.633 nan 8.300 nan 0.000 0.488 210 N N -0.528 118.316 118.700 0.240 0.000 2.321 210 N HA 0.402 5.142 4.740 0.000 0.000 0.290 210 N C -1.722 173.952 175.510 0.273 0.000 1.212 210 N CA -1.091 52.022 53.050 0.105 0.000 0.767 210 N CB 1.962 40.493 38.487 0.073 0.000 1.494 210 N HN 0.784 nan 8.380 nan 0.000 0.479 211 R N 1.032 121.630 120.500 0.163 0.000 2.549 211 R HA 0.124 4.464 4.340 0.000 0.000 0.336 211 R C 0.032 176.398 176.300 0.110 0.000 0.891 211 R CA 0.842 56.994 56.100 0.086 0.000 1.102 211 R CB -0.918 29.344 30.300 -0.062 0.000 0.899 211 R HN 0.822 nan 8.270 nan 0.000 0.407 212 G N 4.523 113.422 108.800 0.166 0.000 2.274 212 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 212 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 212 G C -0.602 174.370 174.900 0.120 0.000 0.836 212 G CA 0.469 45.649 45.100 0.133 0.000 1.246 212 G HN 0.757 nan 8.290 nan 0.000 0.355 213 E N 0.654 120.942 120.200 0.146 0.000 2.551 213 E HA 0.260 4.610 4.350 0.000 0.000 0.321 213 E C 0.676 177.344 176.600 0.114 0.000 0.975 213 E CA -0.523 55.947 56.400 0.118 0.000 0.784 213 E CB 0.568 30.342 29.700 0.123 0.000 1.493 213 E HN 0.832 nan 8.360 nan 0.000 0.385 214 C N 0.000 119.350 119.300 0.083 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.060 59.018 0.070 0.000 1.963 214 C CB 0.000 27.772 27.740 0.053 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568