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 2f5b_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.040 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 L N 0.850 122.045 121.223 -0.046 0.000 2.410 2 L HA 0.365 4.706 4.340 0.002 0.000 0.273 2 L C -0.321 176.557 176.870 0.013 0.000 1.152 2 L CA -0.227 54.590 54.840 -0.037 0.000 0.855 2 L CB 0.640 42.697 42.059 -0.003 0.000 1.129 2 L HN 0.651 nan 8.230 nan 0.000 0.463 3 Q N 6.225 126.036 119.800 0.019 0.000 2.257 3 Q HA 0.456 4.798 4.340 0.002 0.000 0.255 3 Q C -1.002 175.028 176.000 0.050 0.000 0.920 3 Q CA -0.241 55.584 55.803 0.037 0.000 0.927 3 Q CB 2.130 30.888 28.738 0.034 0.000 1.229 3 Q HN 0.640 nan 8.270 nan 0.000 0.433 4 L N 2.186 123.442 121.223 0.055 0.000 2.325 4 L HA 0.463 4.804 4.340 0.002 0.000 0.281 4 L C -0.342 176.575 176.870 0.078 0.000 1.004 4 L CA -0.440 54.432 54.840 0.055 0.000 0.823 4 L CB 1.856 43.927 42.059 0.019 0.000 1.236 4 L HN 0.435 nan 8.230 nan 0.000 0.415 5 T N 2.619 117.224 114.554 0.086 0.000 2.770 5 T HA 0.380 4.731 4.350 0.002 0.000 0.283 5 T C -0.284 174.487 174.700 0.118 0.000 0.988 5 T CA -0.566 61.592 62.100 0.096 0.000 0.957 5 T CB 1.538 70.456 68.868 0.083 0.000 0.930 5 T HN 0.469 nan 8.240 nan 0.000 0.443 6 Q N 1.514 121.393 119.800 0.132 0.000 2.214 6 Q HA 0.725 5.066 4.340 0.002 0.000 0.251 6 Q C -0.611 175.473 176.000 0.140 0.000 0.936 6 Q CA -0.719 55.186 55.803 0.170 0.000 0.894 6 Q CB 1.462 30.317 28.738 0.196 0.000 1.252 6 Q HN 0.576 nan 8.270 nan 0.000 0.448 7 S N 1.819 117.608 115.700 0.148 0.000 2.566 7 S HA 0.450 4.921 4.470 0.002 0.000 0.273 7 S C -2.602 172.052 174.600 0.090 0.000 1.157 7 S CA -0.940 57.322 58.200 0.102 0.000 0.938 7 S CB 1.831 65.083 63.200 0.086 0.000 1.087 7 S HN 0.463 nan 8.310 nan 0.000 0.474 8 P HA 0.272 nan 4.420 nan 0.000 0.277 8 P C 0.616 177.956 177.300 0.067 0.000 1.271 8 P CA -0.528 62.605 63.100 0.056 0.000 0.795 8 P CB 0.681 32.405 31.700 0.040 0.000 1.101 9 S N -1.411 114.321 115.700 0.055 0.000 2.436 9 S HA 0.038 4.510 4.470 0.002 0.000 0.228 9 S C 0.995 175.625 174.600 0.051 0.000 1.014 9 S CA 0.396 58.629 58.200 0.055 0.000 0.950 9 S CB -0.390 62.836 63.200 0.043 0.000 0.784 9 S HN 0.565 nan 8.310 nan 0.000 0.504 10 S N -0.155 115.572 115.700 0.045 0.000 2.540 10 S HA 0.721 5.192 4.470 0.002 0.000 0.275 10 S C -1.511 173.125 174.600 0.060 0.000 1.123 10 S CA -0.884 57.347 58.200 0.052 0.000 0.907 10 S CB 1.656 64.868 63.200 0.020 0.000 1.081 10 S HN 0.523 nan 8.310 nan 0.000 0.476 11 L N 3.803 125.082 121.223 0.094 0.000 2.470 11 L HA 0.701 5.042 4.340 0.002 0.000 0.268 11 L C -0.670 176.295 176.870 0.159 0.000 0.964 11 L CA -0.335 54.564 54.840 0.098 0.000 0.839 11 L CB 2.056 44.158 42.059 0.072 0.000 1.276 11 L HN 0.789 nan 8.230 nan 0.000 0.403 12 S N 3.753 119.554 115.700 0.168 0.000 2.508 12 S HA 0.963 5.435 4.470 0.002 0.000 0.284 12 S C -0.303 174.423 174.600 0.211 0.000 1.192 12 S CA -0.030 58.318 58.200 0.247 0.000 1.070 12 S CB 1.915 65.307 63.200 0.319 0.000 1.004 12 S HN 1.001 nan 8.310 nan 0.000 0.493 13 A N 2.155 125.137 122.820 0.270 0.000 2.588 13 A HA 0.882 5.204 4.320 0.002 0.000 0.290 13 A C -0.675 177.098 177.584 0.315 0.000 1.136 13 A CA -0.915 51.264 52.037 0.236 0.000 0.681 13 A CB 1.214 20.318 19.000 0.173 0.000 1.282 13 A HN 0.882 nan 8.150 nan 0.000 0.421 14 S N -0.682 115.151 115.700 0.221 0.000 2.568 14 S HA 0.578 5.049 4.470 0.002 0.000 0.293 14 S C -0.389 174.316 174.600 0.175 0.000 1.089 14 S CA -0.597 57.743 58.200 0.233 0.000 0.945 14 S CB 1.669 64.936 63.200 0.113 0.000 1.077 14 S HN 0.882 nan 8.310 nan 0.000 0.485 15 V N 2.274 122.316 119.914 0.214 0.000 2.720 15 V HA 0.315 4.436 4.120 0.002 0.000 0.307 15 V C 1.539 177.641 176.094 0.014 0.000 1.071 15 V CA 1.927 64.271 62.300 0.074 0.000 1.199 15 V CB -0.007 31.881 31.823 0.107 0.000 0.900 15 V HN 1.366 nan 8.190 nan 0.000 0.494 16 G N 3.706 112.481 108.800 -0.042 0.000 2.234 16 G HA2 -0.200 3.761 3.960 0.002 0.000 0.235 16 G HA3 -0.200 3.761 3.960 0.002 0.000 0.235 16 G C -0.091 174.775 174.900 -0.056 0.000 0.997 16 G CA 0.154 45.226 45.100 -0.046 0.000 0.623 16 G HN 0.720 nan 8.290 nan 0.000 0.514 17 D N -0.130 120.238 120.400 -0.053 0.000 2.358 17 D HA 0.556 5.197 4.640 0.002 0.000 0.244 17 D C 0.741 176.984 176.300 -0.096 0.000 1.163 17 D CA -0.124 53.843 54.000 -0.055 0.000 0.945 17 D CB 0.526 41.312 40.800 -0.024 0.000 1.152 17 D HN 0.402 nan 8.370 nan 0.000 0.451 18 R N 1.371 121.818 120.500 -0.089 0.000 2.338 18 R HA 0.556 4.898 4.340 0.002 0.000 0.317 18 R C -0.928 175.305 176.300 -0.112 0.000 0.968 18 R CA -0.569 55.462 56.100 -0.116 0.000 0.849 18 R CB 0.355 30.596 30.300 -0.098 0.000 1.128 18 R HN 0.618 nan 8.270 nan 0.000 0.448 19 I N 0.297 120.776 120.570 -0.152 0.000 2.785 19 I HA 0.648 4.819 4.170 0.002 0.000 0.302 19 I C -1.008 175.002 176.117 -0.178 0.000 1.069 19 I CA -0.796 60.418 61.300 -0.143 0.000 1.045 19 I CB 2.716 40.627 38.000 -0.149 0.000 1.236 19 I HN 0.672 nan 8.210 nan 0.000 0.429 20 T N 2.572 117.037 114.554 -0.149 0.000 2.886 20 T HA 0.726 5.077 4.350 0.002 0.000 0.292 20 T C -0.775 173.839 174.700 -0.144 0.000 1.012 20 T CA -0.559 61.441 62.100 -0.166 0.000 0.982 20 T CB 1.573 70.374 68.868 -0.111 0.000 1.018 20 T HN 0.594 nan 8.240 nan 0.000 0.451 21 I N 2.221 122.669 120.570 -0.204 0.000 2.509 21 I HA 0.519 4.690 4.170 0.002 0.000 0.293 21 I C 0.252 176.381 176.117 0.021 0.000 1.020 21 I CA -0.845 60.394 61.300 -0.102 0.000 1.088 21 I CB 2.394 40.297 38.000 -0.161 0.000 1.267 21 I HN 0.760 nan 8.210 nan 0.000 0.430 22 T N 4.511 119.177 114.554 0.185 0.000 2.888 22 T HA 0.497 4.848 4.350 0.002 0.000 0.284 22 T C -1.248 173.708 174.700 0.426 0.000 1.017 22 T CA -0.391 61.891 62.100 0.303 0.000 1.022 22 T CB 1.313 70.285 68.868 0.174 0.000 1.013 22 T HN 0.724 nan 8.240 nan 0.000 0.465 23 c N 5.776 124.657 118.600 0.467 0.000 2.397 23 c HA 0.771 5.342 4.570 0.002 0.000 0.325 23 c C -0.473 173.793 174.090 0.292 0.000 1.201 23 c CA -0.759 55.746 56.329 0.293 0.000 1.377 23 c CB 0.266 42.799 42.510 0.039 0.000 2.038 23 c HN 1.076 nan 8.230 nan 0.000 0.457 24 R N 4.366 124.986 120.500 0.200 0.000 2.562 24 R HA 0.770 5.112 4.340 0.002 0.000 0.298 24 R C -0.542 175.850 176.300 0.153 0.000 0.961 24 R CA -0.165 56.045 56.100 0.183 0.000 0.881 24 R CB 1.670 32.043 30.300 0.122 0.000 1.159 24 R HN 0.894 nan 8.270 nan 0.000 0.450 25 A N 1.806 124.733 122.820 0.178 0.000 2.312 25 A HA 0.298 4.619 4.320 0.002 0.000 0.328 25 A C 0.830 178.477 177.584 0.105 0.000 1.158 25 A CA -0.444 51.677 52.037 0.141 0.000 0.821 25 A CB 1.351 20.467 19.000 0.192 0.000 1.170 25 A HN 0.939 nan 8.150 nan 0.000 0.490 26 S N 0.764 116.509 115.700 0.075 0.000 2.453 26 S HA 0.028 4.499 4.470 0.002 0.000 0.231 26 S C 0.511 175.139 174.600 0.047 0.000 1.005 26 S CA 0.607 58.836 58.200 0.048 0.000 0.949 26 S CB -0.099 63.114 63.200 0.022 0.000 0.774 26 S HN 0.688 nan 8.310 nan 0.000 0.510 27 Q N 0.178 120.024 119.800 0.077 0.000 2.421 27 Q HA 0.550 4.891 4.340 0.002 0.000 0.280 27 Q C -0.281 175.841 176.000 0.203 0.000 1.085 27 Q CA -0.474 55.391 55.803 0.104 0.000 0.807 27 Q CB 1.399 30.152 28.738 0.026 0.000 1.405 27 Q HN 0.286 nan 8.270 nan 0.000 0.419 28 G N 0.158 109.077 108.800 0.199 0.000 2.380 28 G HA2 0.312 4.273 3.960 0.002 0.000 0.242 28 G HA3 0.312 4.273 3.960 0.002 0.000 0.242 28 G C 0.553 175.580 174.900 0.211 0.000 1.298 28 G CA -0.104 45.098 45.100 0.170 0.000 0.878 28 G HN 0.426 nan 8.290 nan 0.000 0.542 29 V N 0.459 120.441 119.914 0.113 0.000 3.070 29 V HA 0.345 4.466 4.120 0.002 0.000 0.345 29 V C 1.163 177.072 176.094 -0.310 0.000 1.403 29 V CA 0.754 63.004 62.300 -0.082 0.000 1.155 29 V CB -1.362 30.497 31.823 0.060 0.000 1.140 29 V HN 1.596 nan 8.190 nan 0.000 0.505 30 T N -0.458 113.939 114.554 -0.261 0.000 13.928 30 T HA -0.404 3.947 4.350 0.002 0.000 0.416 30 T C 1.225 175.944 174.700 0.031 0.000 1.443 30 T CA 2.626 64.614 62.100 -0.187 0.000 2.321 30 T CB -2.295 66.351 68.868 -0.370 0.000 2.747 30 T HN 1.978 nan 8.240 nan 0.000 0.336 31 S N 1.160 116.852 115.700 -0.013 0.000 2.554 31 S HA 0.631 5.102 4.470 0.002 0.000 0.226 31 S C 1.096 175.683 174.600 -0.021 0.000 0.980 31 S CA 0.417 58.663 58.200 0.077 0.000 0.939 31 S CB 0.134 63.358 63.200 0.040 0.000 0.832 31 S HN 1.599 nan 8.310 nan 0.000 0.486 32 A N 1.790 124.548 122.820 -0.104 0.000 3.048 32 A HA 0.630 4.951 4.320 0.002 0.000 0.264 32 A C -0.298 177.120 177.584 -0.277 0.000 1.796 32 A CA -0.300 51.644 52.037 -0.156 0.000 1.445 32 A CB -0.855 18.064 19.000 -0.136 0.000 1.074 32 A HN 0.676 nan 8.150 nan 0.000 0.621 33 L N 0.923 121.949 121.223 -0.328 0.000 2.431 33 L HA 0.823 5.164 4.340 0.002 0.000 0.266 33 L C -0.349 176.296 176.870 -0.375 0.000 0.978 33 L CA -0.128 54.397 54.840 -0.525 0.000 0.822 33 L CB 2.053 43.467 42.059 -1.075 0.000 1.310 33 L HN 0.410 nan 8.230 nan 0.000 0.409 34 A N 3.126 125.706 122.820 -0.401 0.000 2.413 34 A HA 0.822 5.144 4.320 0.002 0.000 0.307 34 A C -2.132 175.171 177.584 -0.468 0.000 1.087 34 A CA -0.436 51.399 52.037 -0.336 0.000 0.750 34 A CB 0.925 19.749 19.000 -0.294 0.000 1.296 34 A HN 0.715 nan 8.150 nan 0.000 0.423 35 W N 0.176 121.272 121.300 -0.339 0.000 2.702 35 W HA 0.680 5.342 4.660 0.002 0.000 0.331 35 W C -1.215 175.088 176.519 -0.359 0.000 1.049 35 W CA 0.064 57.313 57.345 -0.160 0.000 1.230 35 W CB 1.668 31.121 29.460 -0.011 0.000 1.408 35 W HN 0.623 nan 8.180 nan 0.000 0.492 36 Y N 1.057 121.624 120.300 0.444 0.000 2.545 36 Y HA 0.569 5.120 4.550 0.002 0.000 0.348 36 Y C -0.130 175.912 175.900 0.237 0.000 1.002 36 Y CA -1.725 56.544 58.100 0.281 0.000 1.039 36 Y CB 1.967 40.578 38.460 0.251 0.000 1.271 36 Y HN 0.275 nan 8.280 nan 0.000 0.467 37 R N 2.007 122.613 120.500 0.175 0.000 2.494 37 R HA 0.452 4.793 4.340 0.002 0.000 0.305 37 R C -1.437 174.806 176.300 -0.094 0.000 0.959 37 R CA -0.645 55.325 56.100 -0.217 0.000 0.864 37 R CB 1.430 31.579 30.300 -0.252 0.000 1.159 37 R HN 0.888 nan 8.270 nan 0.000 0.446 38 Q N 4.262 123.974 119.800 -0.146 0.000 2.339 38 Q HA 0.271 4.612 4.340 0.002 0.000 0.268 38 Q C -1.113 174.861 176.000 -0.043 0.000 1.027 38 Q CA -0.702 55.092 55.803 -0.014 0.000 0.759 38 Q CB 1.432 30.240 28.738 0.117 0.000 1.244 38 Q HN 0.517 nan 8.270 nan 0.000 0.464 39 K N 3.582 123.972 120.400 -0.017 0.000 2.126 39 K HA 0.361 4.682 4.320 0.002 0.000 0.257 39 K C -2.412 174.207 176.600 0.033 0.000 1.007 39 K CA -1.714 54.581 56.287 0.014 0.000 0.928 39 K CB 0.371 32.888 32.500 0.028 0.000 1.013 39 K HN 0.411 nan 8.250 nan 0.000 0.473 40 P HA -0.038 nan 4.420 nan 0.000 0.265 40 P C 0.413 177.734 177.300 0.036 0.000 1.193 40 P CA 0.762 63.892 63.100 0.050 0.000 0.765 40 P CB 0.501 32.236 31.700 0.059 0.000 0.823 41 G N 1.458 110.276 108.800 0.029 0.000 2.184 41 G HA2 -0.224 3.737 3.960 0.002 0.000 0.264 41 G HA3 -0.224 3.737 3.960 0.002 0.000 0.264 41 G C 0.336 175.243 174.900 0.012 0.000 0.975 41 G CA 0.223 45.335 45.100 0.019 0.000 0.642 41 G HN 0.595 nan 8.290 nan 0.000 0.536 42 S N 0.931 116.639 115.700 0.012 0.000 2.677 42 S HA 0.804 5.275 4.470 0.002 0.000 0.304 42 S C -2.292 172.305 174.600 -0.004 0.000 1.108 42 S CA -0.820 57.384 58.200 0.006 0.000 0.944 42 S CB 2.901 66.109 63.200 0.013 0.000 1.127 42 S HN 0.298 nan 8.310 nan 0.000 0.511 43 P HA 0.418 nan 4.420 nan 0.000 0.276 43 P C -2.881 174.409 177.300 -0.017 0.000 1.261 43 P CA -1.623 61.459 63.100 -0.031 0.000 0.800 43 P CB -0.794 30.890 31.700 -0.028 0.000 1.066 44 P HA 0.185 nan 4.420 nan 0.000 0.272 44 P C -0.537 176.822 177.300 0.098 0.000 1.223 44 P CA 0.166 63.275 63.100 0.014 0.000 0.784 44 P CB 0.388 32.006 31.700 -0.136 0.000 0.923 45 Q N 1.722 121.631 119.800 0.181 0.000 2.321 45 Q HA 0.394 4.735 4.340 0.002 0.000 0.270 45 Q C -1.265 174.881 176.000 0.243 0.000 1.032 45 Q CA -1.090 54.812 55.803 0.165 0.000 0.784 45 Q CB 1.268 30.038 28.738 0.054 0.000 1.264 45 Q HN 0.268 nan 8.270 nan 0.000 0.448 46 L N 4.977 126.336 121.223 0.227 0.000 2.462 46 L HA 0.075 4.416 4.340 0.002 0.000 0.272 46 L C -0.467 176.373 176.870 -0.051 0.000 1.166 46 L CA 0.921 55.781 54.840 0.034 0.000 0.880 46 L CB 0.339 42.429 42.059 0.053 0.000 1.142 46 L HN 0.917 nan 8.230 nan 0.000 0.473 47 L N 5.073 126.226 121.223 -0.118 0.000 2.453 47 L HA 0.320 4.661 4.340 0.002 0.000 0.190 47 L C 0.008 176.861 176.870 -0.029 0.000 1.093 47 L CA -0.069 54.686 54.840 -0.141 0.000 0.834 47 L CB 0.057 41.989 42.059 -0.213 0.000 1.090 47 L HN 0.432 nan 8.230 nan 0.000 0.489 48 I N -0.114 120.469 120.570 0.020 0.000 2.545 48 I HA 0.295 4.467 4.170 0.002 0.000 0.292 48 I C -1.053 175.096 176.117 0.053 0.000 1.040 48 I CA -0.647 60.685 61.300 0.053 0.000 1.068 48 I CB 1.737 39.826 38.000 0.149 0.000 1.251 48 I HN 0.050 nan 8.210 nan 0.000 0.424 49 Y N 1.367 121.651 120.300 -0.026 0.000 2.536 49 Y HA 0.583 5.134 4.550 0.002 0.000 0.347 49 Y C 0.192 176.075 175.900 -0.029 0.000 1.000 49 Y CA -1.422 56.639 58.100 -0.064 0.000 1.051 49 Y CB 0.978 39.401 38.460 -0.062 0.000 1.259 49 Y HN 0.680 nan 8.280 nan 0.000 0.468 50 D N 1.703 122.148 120.400 0.074 0.000 2.723 50 D HA -0.249 4.392 4.640 0.002 0.000 0.236 50 D C 1.006 177.287 176.300 -0.031 0.000 1.138 50 D CA 1.887 55.893 54.000 0.010 0.000 0.676 50 D CB -1.111 39.723 40.800 0.056 0.000 1.069 50 D HN 1.707 nan 8.370 nan 0.000 0.430 51 A N -1.269 121.548 122.820 -0.006 0.000 3.292 51 A HA -0.368 3.954 4.320 0.002 0.000 0.241 51 A C 1.789 179.462 177.584 0.147 0.000 0.569 51 A CA 3.110 55.226 52.037 0.131 0.000 1.149 51 A CB -2.087 17.079 19.000 0.277 0.000 1.321 51 A HN 1.568 nan 8.150 nan 0.000 0.679 52 S N -2.287 113.415 115.700 0.003 0.000 2.817 52 S HA 0.503 4.975 4.470 0.002 0.000 0.262 52 S C 0.267 174.776 174.600 -0.152 0.000 1.051 52 S CA 0.956 59.139 58.200 -0.029 0.000 1.185 52 S CB 0.069 63.264 63.200 -0.009 0.000 1.152 52 S HN 1.030 nan 8.310 nan 0.000 0.653 53 S N 3.667 119.149 115.700 -0.362 0.000 2.505 53 S HA 0.398 4.869 4.470 0.002 0.000 0.276 53 S C -0.280 174.031 174.600 -0.482 0.000 1.274 53 S CA -0.508 57.342 58.200 -0.584 0.000 1.053 53 S CB 0.731 63.178 63.200 -1.255 0.000 0.919 53 S HN 0.517 nan 8.310 nan 0.000 0.490 54 L N 3.988 125.093 121.223 -0.197 0.000 2.313 54 L HA 0.353 4.695 4.340 0.002 0.000 0.282 54 L C 0.389 177.312 176.870 0.089 0.000 1.092 54 L CA -0.216 54.604 54.840 -0.033 0.000 0.831 54 L CB 0.550 42.618 42.059 0.016 0.000 1.159 54 L HN 0.670 nan 8.230 nan 0.000 0.442 55 E N 3.484 123.783 120.200 0.166 0.000 2.384 55 E HA 0.001 4.352 4.350 0.002 0.000 0.266 55 E C -0.092 176.589 176.600 0.135 0.000 1.012 55 E CA 0.300 56.847 56.400 0.246 0.000 0.901 55 E CB 0.672 30.473 29.700 0.168 0.000 0.967 55 E HN 0.634 nan 8.360 nan 0.000 0.435 56 S N 3.278 119.052 115.700 0.124 0.000 2.558 56 S HA 0.287 4.758 4.470 0.002 0.000 0.293 56 S C 1.193 175.827 174.600 0.056 0.000 1.292 56 S CA 1.036 59.282 58.200 0.077 0.000 1.063 56 S CB -0.354 62.880 63.200 0.056 0.000 0.831 56 S HN 1.099 nan 8.310 nan 0.000 0.499 57 G N 2.792 111.623 108.800 0.051 0.000 2.225 57 G HA2 -0.236 3.725 3.960 0.002 0.000 0.254 57 G HA3 -0.236 3.725 3.960 0.002 0.000 0.254 57 G C 0.131 175.061 174.900 0.049 0.000 0.988 57 G CA 0.100 45.227 45.100 0.044 0.000 0.625 57 G HN 1.090 nan 8.290 nan 0.000 0.527 58 V N 4.013 123.958 119.914 0.052 0.000 2.498 58 V HA 0.438 4.559 4.120 0.002 0.000 0.279 58 V C -1.004 175.167 176.094 0.127 0.000 1.048 58 V CA -1.204 61.127 62.300 0.052 0.000 0.967 58 V CB 1.244 33.064 31.823 -0.005 0.000 0.988 58 V HN 0.295 nan 8.190 nan 0.000 0.473 59 P HA 0.023 nan 4.420 nan 0.000 0.266 59 P C 0.875 178.311 177.300 0.226 0.000 1.195 59 P CA 0.105 63.333 63.100 0.213 0.000 0.768 59 P CB 0.644 32.490 31.700 0.244 0.000 0.838 60 S N 2.969 118.732 115.700 0.105 0.000 2.493 60 S HA -0.180 4.292 4.470 0.002 0.000 0.243 60 S C 1.582 176.186 174.600 0.006 0.000 0.991 60 S CA 0.525 58.761 58.200 0.059 0.000 0.957 60 S CB -0.655 62.558 63.200 0.021 0.000 0.756 60 S HN 0.436 nan 8.310 nan 0.000 0.521 61 R N 0.101 120.567 120.500 -0.056 0.000 2.127 61 R HA 0.039 4.380 4.340 0.002 0.000 0.238 61 R C -0.216 175.863 176.300 -0.369 0.000 1.134 61 R CA 0.795 56.730 56.100 -0.276 0.000 0.975 61 R CB -0.379 29.615 30.300 -0.510 0.000 0.865 61 R HN 0.474 nan 8.270 nan 0.000 0.447 62 F N 0.857 120.772 119.950 -0.059 0.000 2.396 62 F HA 0.186 4.714 4.527 0.002 0.000 0.343 62 F C 0.617 176.364 175.800 -0.089 0.000 1.104 62 F CA -0.488 57.461 58.000 -0.084 0.000 1.161 62 F CB 1.391 40.361 39.000 -0.049 0.000 1.146 62 F HN -0.111 nan 8.300 nan 0.000 0.522 63 S N 1.072 116.790 115.700 0.030 0.000 2.541 63 S HA 0.890 5.362 4.470 0.002 0.000 0.271 63 S C -0.760 173.796 174.600 -0.072 0.000 1.133 63 S CA -0.817 57.372 58.200 -0.018 0.000 0.876 63 S CB 1.627 64.801 63.200 -0.044 0.000 1.105 63 S HN 0.981 nan 8.310 nan 0.000 0.470 64 G N 0.591 109.371 108.800 -0.033 0.000 2.519 64 G HA2 0.789 4.750 3.960 0.002 0.000 0.307 64 G HA3 0.789 4.750 3.960 0.002 0.000 0.307 64 G C -0.723 174.215 174.900 0.063 0.000 1.266 64 G CA -0.523 44.576 45.100 -0.001 0.000 0.970 64 G HN 1.603 nan 8.290 nan 0.000 0.481 65 S N -0.998 114.774 115.700 0.121 0.000 2.656 65 S HA 0.950 5.421 4.470 0.002 0.000 0.273 65 S C -0.010 174.670 174.600 0.134 0.000 1.168 65 S CA -0.036 58.220 58.200 0.093 0.000 0.817 65 S CB 1.563 64.774 63.200 0.019 0.000 1.146 65 S HN 2.665 nan 8.310 nan 0.000 0.475 66 G N -0.064 108.739 108.800 0.004 0.000 2.612 66 G HA2 0.443 4.404 3.960 0.002 0.000 0.686 66 G HA3 0.443 4.404 3.960 0.002 0.000 0.686 66 G C -0.492 174.198 174.900 -0.351 0.000 1.274 66 G CA 0.095 45.069 45.100 -0.211 0.000 0.849 66 G HN 2.437 nan 8.290 nan 0.000 0.595 67 S N -1.124 114.140 115.700 -0.727 0.000 2.595 67 S HA 0.954 5.425 4.470 0.002 0.000 0.270 67 S C 1.150 175.426 174.600 -0.539 0.000 1.145 67 S CA 0.694 58.593 58.200 -0.503 0.000 0.825 67 S CB 1.245 64.360 63.200 -0.143 0.000 1.107 67 S HN 3.159 nan 8.310 nan 0.000 0.461 68 G N 1.511 110.223 108.800 -0.146 0.000 2.950 68 G HA2 -0.331 3.630 3.960 0.002 0.000 0.299 68 G HA3 -0.331 3.630 3.960 0.002 0.000 0.299 68 G C 0.860 175.785 174.900 0.041 0.000 1.310 68 G CA 1.485 46.551 45.100 -0.057 0.000 0.994 68 G HN 2.310 nan 8.290 nan 0.000 0.575 69 T N -1.583 112.932 114.554 -0.066 0.000 3.040 69 T HA 0.556 4.907 4.350 0.002 0.000 0.266 69 T C 0.288 174.991 174.700 0.006 0.000 1.005 69 T CA 1.259 63.398 62.100 0.066 0.000 0.906 69 T CB 1.075 69.974 68.868 0.052 0.000 1.082 69 T HN 0.812 nan 8.240 nan 0.000 0.531 70 E N 0.538 120.549 120.200 -0.315 0.000 2.216 70 E HA 0.603 4.954 4.350 0.002 0.000 0.260 70 E C -1.743 174.536 176.600 -0.534 0.000 0.880 70 E CA -0.814 55.444 56.400 -0.237 0.000 0.765 70 E CB 0.780 30.387 29.700 -0.155 0.000 1.174 70 E HN 0.286 nan 8.360 nan 0.000 0.417 71 F N 1.639 121.669 119.950 0.134 0.000 2.576 71 F HA 0.638 5.166 4.527 0.002 0.000 0.313 71 F C -0.078 175.932 175.800 0.351 0.000 1.078 71 F CA -0.721 57.418 58.000 0.233 0.000 0.921 71 F CB 2.567 41.717 39.000 0.250 0.000 1.232 71 F HN 0.346 nan 8.300 nan 0.000 0.459 72 T N 0.472 115.302 114.554 0.460 0.000 2.916 72 T HA 0.707 5.059 4.350 0.002 0.000 0.298 72 T C -1.643 172.963 174.700 -0.155 0.000 1.031 72 T CA -0.724 61.483 62.100 0.179 0.000 0.993 72 T CB 1.785 70.676 68.868 0.038 0.000 1.045 72 T HN 0.593 nan 8.240 nan 0.000 0.454 73 L N 2.917 123.728 121.223 -0.687 0.000 2.322 73 L HA 0.826 5.167 4.340 0.002 0.000 0.281 73 L C -0.153 176.406 176.870 -0.517 0.000 1.014 73 L CA 0.018 54.273 54.840 -0.975 0.000 0.815 73 L CB 1.867 42.828 42.059 -1.831 0.000 1.247 73 L HN 1.112 nan 8.230 nan 0.000 0.421 74 T N 2.546 116.894 114.554 -0.344 0.000 2.861 74 T HA 0.747 5.098 4.350 0.002 0.000 0.287 74 T C -0.602 173.933 174.700 -0.275 0.000 1.003 74 T CA -0.520 61.420 62.100 -0.267 0.000 0.977 74 T CB 1.255 70.011 68.868 -0.186 0.000 0.996 74 T HN 0.326 nan 8.240 nan 0.000 0.448 75 I N 3.264 123.640 120.570 -0.323 0.000 2.389 75 I HA 0.422 4.593 4.170 0.002 0.000 0.288 75 I C 0.522 176.442 176.117 -0.328 0.000 0.999 75 I CA -0.514 60.520 61.300 -0.444 0.000 1.129 75 I CB 1.974 39.655 38.000 -0.530 0.000 1.288 75 I HN 0.882 nan 8.210 nan 0.000 0.444 76 S N 3.388 118.905 115.700 -0.305 0.000 2.452 76 S HA 0.569 5.040 4.470 0.002 0.000 0.284 76 S C 0.010 174.482 174.600 -0.214 0.000 1.171 76 S CA -0.386 57.688 58.200 -0.210 0.000 1.064 76 S CB 0.568 63.671 63.200 -0.161 0.000 0.967 76 S HN 0.749 nan 8.310 nan 0.000 0.484 77 T N 2.939 117.390 114.554 -0.172 0.000 2.995 77 T HA -0.161 4.191 4.350 0.002 0.000 0.456 77 T C -0.287 174.294 174.700 -0.198 0.000 0.777 77 T CA -0.052 61.957 62.100 -0.151 0.000 2.404 77 T CB -1.615 67.179 68.868 -0.123 0.000 1.682 77 T HN 0.906 nan 8.240 nan 0.000 0.624 78 L N 3.114 124.214 121.223 -0.204 0.000 2.490 78 L HA 0.414 4.755 4.340 0.002 0.000 0.274 78 L C 0.755 177.485 176.870 -0.233 0.000 1.201 78 L CA 0.720 55.401 54.840 -0.265 0.000 0.869 78 L CB 0.448 42.337 42.059 -0.284 0.000 1.123 78 L HN 0.391 nan 8.230 nan 0.000 0.484 79 R N 5.726 126.079 120.500 -0.245 0.000 2.828 79 R HA 0.452 4.793 4.340 0.002 0.000 0.264 79 R C -1.771 174.408 176.300 -0.202 0.000 1.022 79 R CA -2.295 53.715 56.100 -0.151 0.000 1.021 79 R CB 0.227 30.485 30.300 -0.070 0.000 1.163 79 R HN 0.403 nan 8.270 nan 0.000 0.494 80 P HA -0.195 nan 4.420 nan 0.000 0.216 80 P C 0.531 177.923 177.300 0.153 0.000 1.150 80 P CA 1.491 64.681 63.100 0.151 0.000 0.843 80 P CB 0.289 32.095 31.700 0.177 0.000 0.787 81 E N -0.292 119.958 120.200 0.083 0.000 2.516 81 E HA -0.112 4.239 4.350 0.002 0.000 0.199 81 E C 0.727 177.393 176.600 0.109 0.000 1.069 81 E CA 0.666 57.132 56.400 0.110 0.000 0.876 81 E CB -0.890 28.870 29.700 0.100 0.000 0.843 81 E HN 0.293 nan 8.360 nan 0.000 0.530 82 D N 0.319 120.724 120.400 0.009 0.000 2.349 82 D HA 0.027 4.668 4.640 0.002 0.000 0.215 82 D C -0.354 176.001 176.300 0.092 0.000 1.016 82 D CA 0.083 54.139 54.000 0.094 0.000 0.870 82 D CB -0.212 40.575 40.800 -0.022 0.000 0.917 82 D HN 0.099 nan 8.370 nan 0.000 0.524 83 F N 1.447 121.510 119.950 0.187 0.000 2.468 83 F HA 0.417 4.945 4.527 0.002 0.000 0.356 83 F C 0.919 176.805 175.800 0.143 0.000 1.167 83 F CA -0.389 57.713 58.000 0.170 0.000 1.135 83 F CB 0.116 39.182 39.000 0.110 0.000 1.197 83 F HN -0.156 nan 8.300 nan 0.000 0.569 84 A N 1.651 124.656 122.820 0.308 0.000 2.809 84 A HA 0.777 5.099 4.320 0.002 0.000 0.310 84 A C -0.862 176.755 177.584 0.054 0.000 1.138 84 A CA -0.793 51.303 52.037 0.098 0.000 0.610 84 A CB 0.708 19.653 19.000 -0.093 0.000 1.432 84 A HN 0.240 nan 8.150 nan 0.000 0.597 85 T N 0.793 115.274 114.554 -0.123 0.000 2.797 85 T HA 0.656 5.007 4.350 0.002 0.000 0.279 85 T C -1.566 172.935 174.700 -0.333 0.000 0.991 85 T CA 0.221 62.253 62.100 -0.114 0.000 0.979 85 T CB 0.469 69.280 68.868 -0.095 0.000 0.943 85 T HN 0.348 nan 8.240 nan 0.000 0.444 86 Y N 1.469 121.717 120.300 -0.087 0.000 2.409 86 Y HA 0.628 5.179 4.550 0.002 0.000 0.339 86 Y C -0.562 175.306 175.900 -0.054 0.000 1.033 86 Y CA -1.123 57.020 58.100 0.071 0.000 1.094 86 Y CB 1.262 39.837 38.460 0.193 0.000 1.210 86 Y HN 0.576 nan 8.280 nan 0.000 0.456 87 Y N 0.755 121.359 120.300 0.508 0.000 2.512 87 Y HA 0.594 5.145 4.550 0.002 0.000 0.348 87 Y C -0.220 175.905 175.900 0.374 0.000 0.990 87 Y CA -1.442 56.905 58.100 0.411 0.000 1.033 87 Y CB 1.634 40.291 38.460 0.329 0.000 1.259 87 Y HN 0.754 nan 8.280 nan 0.000 0.461 88 c N 0.932 119.642 118.600 0.183 0.000 2.397 88 c HA 0.838 5.409 4.570 0.002 0.000 0.343 88 c C -0.644 173.381 174.090 -0.109 0.000 1.188 88 c CA -0.785 55.304 56.329 -0.399 0.000 1.992 88 c CB 1.206 43.082 42.510 -1.058 0.000 2.358 88 c HN 0.898 nan 8.230 nan 0.000 0.518 89 Q N 1.301 120.946 119.800 -0.258 0.000 2.331 89 Q HA 0.376 4.717 4.340 0.002 0.000 0.272 89 Q C -1.441 174.303 176.000 -0.428 0.000 1.062 89 Q CA -0.177 55.382 55.803 -0.407 0.000 0.806 89 Q CB 1.968 30.388 28.738 -0.529 0.000 1.312 89 Q HN 0.890 nan 8.270 nan 0.000 0.431 90 Q N 4.201 123.762 119.800 -0.398 0.000 2.290 90 Q HA 0.288 4.630 4.340 0.002 0.000 0.259 90 Q C -1.218 174.579 176.000 -0.338 0.000 0.941 90 Q CA -0.200 55.415 55.803 -0.313 0.000 0.912 90 Q CB 1.195 29.834 28.738 -0.164 0.000 1.244 90 Q HN 0.783 nan 8.270 nan 0.000 0.441 91 L N 4.105 125.089 121.223 -0.399 0.000 3.289 91 L HA 0.215 4.557 4.340 0.002 0.000 0.291 91 L C 0.839 177.432 176.870 -0.462 0.000 1.279 91 L CA -0.018 54.400 54.840 -0.703 0.000 1.025 91 L CB 0.044 41.651 42.059 -0.753 0.000 1.413 91 L HN 0.679 nan 8.230 nan 0.000 0.593 92 H N -0.141 118.697 119.070 -0.387 0.000 2.520 92 H HA 0.296 4.853 4.556 0.002 0.000 0.279 92 H C -0.224 174.746 175.328 -0.597 0.000 0.990 92 H CA 0.584 56.339 56.048 -0.489 0.000 1.288 92 H CB 0.392 29.826 29.762 -0.548 0.000 1.446 92 H HN 0.071 nan 8.280 nan 0.000 0.538 93 F N -0.831 119.011 119.950 -0.179 0.000 2.577 93 F HA 0.335 4.863 4.527 0.002 0.000 0.318 93 F C -1.001 174.754 175.800 -0.076 0.000 1.065 93 F CA -1.136 56.761 58.000 -0.172 0.000 0.929 93 F CB 1.056 40.028 39.000 -0.047 0.000 1.237 93 F HN -0.173 nan 8.300 nan 0.000 0.468 94 Y N 1.911 122.353 120.300 0.237 0.000 2.320 94 Y HA 0.492 5.043 4.550 0.002 0.000 0.334 94 Y C -1.862 174.080 175.900 0.070 0.000 1.055 94 Y CA -2.535 55.611 58.100 0.077 0.000 1.143 94 Y CB 0.246 38.693 38.460 -0.022 0.000 1.193 94 Y HN 0.300 nan 8.280 nan 0.000 0.477 95 P HA 0.181 nan 4.420 nan 0.000 0.277 95 P C -0.949 176.472 177.300 0.201 0.000 1.240 95 P CA -0.428 62.776 63.100 0.174 0.000 0.798 95 P CB 0.525 32.285 31.700 0.101 0.000 0.979 96 H N -0.056 119.057 119.070 0.071 0.000 3.220 96 H HA 0.112 4.669 4.556 0.002 0.000 0.225 96 H C 0.527 175.734 175.328 -0.202 0.000 1.869 96 H CA -0.589 55.408 56.048 -0.086 0.000 1.428 96 H CB -0.538 29.160 29.762 -0.107 0.000 1.792 96 H HN 0.441 nan 8.280 nan 0.000 0.595 97 T N -0.809 113.740 114.554 -0.008 0.000 2.906 97 T HA 0.042 4.393 4.350 0.002 0.000 0.320 97 T C 0.029 174.596 174.700 -0.222 0.000 1.088 97 T CA -0.193 61.889 62.100 -0.030 0.000 1.120 97 T CB 0.684 69.576 68.868 0.040 0.000 1.000 97 T HN 0.122 nan 8.240 nan 0.000 0.550 98 F N 0.049 120.006 119.950 0.012 0.000 2.523 98 F HA 0.645 5.173 4.527 0.002 0.000 0.329 98 F C 1.207 177.041 175.800 0.057 0.000 1.061 98 F CA -0.678 57.328 58.000 0.009 0.000 0.967 98 F CB 1.453 40.419 39.000 -0.057 0.000 1.218 98 F HN 0.969 nan 8.300 nan 0.000 0.480 99 G N -0.125 108.860 108.800 0.308 0.000 2.616 99 G HA2 0.388 4.349 3.960 0.002 0.000 0.268 99 G HA3 0.388 4.349 3.960 0.002 0.000 0.268 99 G C 0.916 176.024 174.900 0.347 0.000 1.213 99 G CA -0.271 44.977 45.100 0.246 0.000 0.926 99 G HN 0.920 nan 8.290 nan 0.000 0.523 100 G N -1.420 107.530 108.800 0.250 0.000 2.744 100 G HA2 0.467 4.428 3.960 0.002 0.000 0.211 100 G HA3 0.467 4.428 3.960 0.002 0.000 0.211 100 G C 0.997 176.048 174.900 0.252 0.000 1.143 100 G CA 0.963 46.209 45.100 0.244 0.000 0.788 100 G HN 1.965 nan 8.290 nan 0.000 0.534 101 G N -1.226 107.666 108.800 0.154 0.000 2.690 101 G HA2 0.318 4.280 3.960 0.002 0.000 0.686 101 G HA3 0.318 4.280 3.960 0.002 0.000 0.686 101 G C -0.249 174.603 174.900 -0.079 0.000 1.277 101 G CA -0.071 44.865 45.100 -0.274 0.000 0.799 101 G HN 1.390 nan 8.290 nan 0.000 0.613 102 T N -1.667 112.847 114.554 -0.066 0.000 2.890 102 T HA 0.676 5.027 4.350 0.002 0.000 0.295 102 T C -0.061 174.702 174.700 0.104 0.000 0.993 102 T CA -0.512 61.627 62.100 0.065 0.000 0.979 102 T CB 1.792 70.740 68.868 0.133 0.000 0.967 102 T HN 0.972 nan 8.240 nan 0.000 0.441 103 R N 2.964 123.520 120.500 0.094 0.000 2.265 103 R HA 0.565 4.906 4.340 0.002 0.000 0.314 103 R C -1.208 175.213 176.300 0.201 0.000 1.053 103 R CA -0.519 55.664 56.100 0.139 0.000 0.931 103 R CB 0.654 31.016 30.300 0.103 0.000 1.024 103 R HN 0.594 nan 8.270 nan 0.000 0.457 104 V N 5.904 125.992 119.914 0.289 0.000 2.334 104 V HA 0.191 4.312 4.120 0.002 0.000 0.281 104 V C -0.476 175.875 176.094 0.428 0.000 1.016 104 V CA -0.627 61.871 62.300 0.329 0.000 0.832 104 V CB 1.216 33.246 31.823 0.346 0.000 0.999 104 V HN 0.931 nan 8.190 nan 0.000 0.439 105 D N 3.790 124.423 120.400 0.389 0.000 2.497 105 D HA 0.486 5.127 4.640 0.002 0.000 0.243 105 D C -0.379 176.020 176.300 0.165 0.000 1.039 105 D CA -0.828 53.358 54.000 0.310 0.000 1.052 105 D CB 1.756 42.760 40.800 0.341 0.000 1.344 105 D HN 0.181 nan 8.370 nan 0.000 0.553 106 V N 0.553 120.293 119.914 -0.292 0.000 2.521 106 V HA 0.167 4.288 4.120 0.002 0.000 0.286 106 V C 1.039 177.038 176.094 -0.158 0.000 1.034 106 V CA -0.367 61.671 62.300 -0.438 0.000 1.045 106 V CB 0.163 31.578 31.823 -0.681 0.000 0.974 106 V HN 0.477 nan 8.190 nan 0.000 0.480 107 R N 5.444 125.930 120.500 -0.022 0.000 2.490 107 R HA 0.560 4.901 4.340 0.002 0.000 0.280 107 R C 0.108 176.288 176.300 -0.199 0.000 1.077 107 R CA -0.371 55.731 56.100 0.003 0.000 1.065 107 R CB 0.612 30.983 30.300 0.118 0.000 1.003 107 R HN 0.960 nan 8.270 nan 0.000 0.470 108 R N 0.390 120.692 120.500 -0.330 0.000 2.766 108 R HA 0.263 4.605 4.340 0.002 0.000 0.270 108 R C -1.125 175.133 176.300 -0.070 0.000 1.035 108 R CA -0.929 55.002 56.100 -0.283 0.000 0.911 108 R CB 0.844 30.864 30.300 -0.467 0.000 1.243 108 R HN 0.476 nan 8.270 nan 0.000 0.460 109 T N 0.296 114.845 114.554 -0.008 0.000 2.900 109 T HA 0.191 4.543 4.350 0.002 0.000 0.307 109 T C 0.249 175.071 174.700 0.204 0.000 1.065 109 T CA -0.443 61.713 62.100 0.093 0.000 1.105 109 T CB 0.540 69.442 68.868 0.057 0.000 0.979 109 T HN 0.345 nan 8.240 nan 0.000 0.544 110 V N 3.586 123.641 119.914 0.234 0.000 2.694 110 V HA 0.423 4.544 4.120 0.002 0.000 0.306 110 V C 0.735 176.980 176.094 0.252 0.000 1.054 110 V CA 0.311 62.785 62.300 0.290 0.000 1.161 110 V CB 0.177 32.118 31.823 0.196 0.000 0.916 110 V HN 1.059 nan 8.190 nan 0.000 0.490 111 A N 4.702 127.715 122.820 0.322 0.000 2.411 111 A HA 0.796 5.118 4.320 0.002 0.000 0.285 111 A C 0.040 177.732 177.584 0.180 0.000 1.129 111 A CA -0.141 52.027 52.037 0.219 0.000 0.736 111 A CB 1.019 20.129 19.000 0.184 0.000 1.186 111 A HN 1.349 nan 8.150 nan 0.000 0.445 112 A N 4.421 127.303 122.820 0.104 0.000 2.483 112 A HA 0.625 4.947 4.320 0.002 0.000 0.238 112 A C -2.088 175.460 177.584 -0.060 0.000 1.070 112 A CA -0.852 51.170 52.037 -0.026 0.000 0.770 112 A CB -0.325 18.689 19.000 0.024 0.000 1.008 112 A HN 0.602 nan 8.150 nan 0.000 0.497 113 P HA 0.223 nan 4.420 nan 0.000 0.282 113 P C -0.585 176.704 177.300 -0.019 0.000 1.249 113 P CA -0.276 62.818 63.100 -0.010 0.000 0.806 113 P CB 1.145 32.761 31.700 -0.139 0.000 0.984 114 S N 0.929 116.665 115.700 0.061 0.000 2.475 114 S HA 0.319 4.791 4.470 0.002 0.000 0.281 114 S C 0.135 174.677 174.600 -0.097 0.000 1.198 114 S CA -0.514 57.661 58.200 -0.041 0.000 1.063 114 S CB 0.353 63.632 63.200 0.132 0.000 0.972 114 S HN 0.195 nan 8.310 nan 0.000 0.486 115 V N 4.845 124.544 119.914 -0.360 0.000 2.435 115 V HA 0.609 4.731 4.120 0.002 0.000 0.290 115 V C -0.888 174.862 176.094 -0.574 0.000 1.030 115 V CA -0.575 61.557 62.300 -0.281 0.000 0.881 115 V CB 0.759 32.457 31.823 -0.209 0.000 0.983 115 V HN 0.740 nan 8.190 nan 0.000 0.445 116 F N 4.093 123.968 119.950 -0.125 0.000 2.565 116 F HA 0.663 5.191 4.527 0.002 0.000 0.313 116 F C -0.266 175.315 175.800 -0.364 0.000 1.091 116 F CA -0.706 57.122 58.000 -0.287 0.000 0.915 116 F CB 1.943 40.709 39.000 -0.390 0.000 1.208 116 F HN 0.323 nan 8.300 nan 0.000 0.453 117 I N 2.710 123.131 120.570 -0.249 0.000 2.465 117 I HA 0.567 4.739 4.170 0.002 0.000 0.291 117 I C -1.772 174.159 176.117 -0.310 0.000 1.014 117 I CA -0.698 60.543 61.300 -0.099 0.000 1.093 117 I CB 1.203 39.300 38.000 0.161 0.000 1.267 117 I HN 0.439 nan 8.210 nan 0.000 0.431 118 F N 8.449 128.489 119.950 0.150 0.000 2.427 118 F HA 0.529 5.057 4.527 0.002 0.000 0.348 118 F C -2.095 173.634 175.800 -0.117 0.000 1.125 118 F CA -2.291 55.700 58.000 -0.016 0.000 0.989 118 F CB 1.181 40.188 39.000 0.012 0.000 1.165 118 F HN 0.268 nan 8.300 nan 0.000 0.442 119 P HA 0.163 nan 4.420 nan 0.000 0.274 119 P C -2.610 174.596 177.300 -0.158 0.000 1.246 119 P CA -1.326 61.526 63.100 -0.413 0.000 0.795 119 P CB 0.259 31.419 31.700 -0.900 0.000 1.006 120 P HA 0.027 nan 4.420 nan 0.000 0.272 120 P C 0.025 177.235 177.300 -0.149 0.000 1.223 120 P CA 0.065 63.029 63.100 -0.227 0.000 0.784 120 P CB 0.332 31.763 31.700 -0.448 0.000 0.923 121 S N 0.411 116.042 115.700 -0.115 0.000 2.601 121 S HA 0.142 4.613 4.470 0.002 0.000 0.271 121 S C 0.774 175.338 174.600 -0.059 0.000 1.305 121 S CA -0.452 57.703 58.200 -0.075 0.000 1.022 121 S CB 0.449 63.608 63.200 -0.069 0.000 0.940 121 S HN 0.304 nan 8.310 nan 0.000 0.525 122 D N 0.878 121.260 120.400 -0.029 0.000 2.218 122 D HA -0.099 4.542 4.640 0.002 0.000 0.204 122 D C 1.657 177.945 176.300 -0.019 0.000 0.976 122 D CA 1.165 55.159 54.000 -0.010 0.000 0.853 122 D CB -0.208 40.594 40.800 0.005 0.000 0.939 122 D HN 0.847 nan 8.370 nan 0.000 0.481 123 E N 0.472 120.654 120.200 -0.029 0.000 2.051 123 E HA -0.231 4.120 4.350 0.002 0.000 0.192 123 E C 1.980 178.557 176.600 -0.037 0.000 0.991 123 E CA 0.936 57.319 56.400 -0.030 0.000 0.799 123 E CB 0.064 29.743 29.700 -0.035 0.000 0.748 123 E HN 0.266 nan 8.360 nan 0.000 0.449 124 Q N 0.328 120.095 119.800 -0.054 0.000 2.050 124 Q HA -0.161 4.181 4.340 0.002 0.000 0.202 124 Q C 2.441 178.406 176.000 -0.059 0.000 0.980 124 Q CA 1.179 56.943 55.803 -0.064 0.000 0.840 124 Q CB -0.084 28.599 28.738 -0.093 0.000 0.898 124 Q HN 0.348 nan 8.270 nan 0.000 0.424 125 L N 0.595 121.781 121.223 -0.061 0.000 2.189 125 L HA -0.237 4.104 4.340 0.002 0.000 0.214 125 L C 2.363 179.229 176.870 -0.008 0.000 1.097 125 L CA 1.315 56.135 54.840 -0.034 0.000 0.764 125 L CB -0.399 41.659 42.059 -0.003 0.000 0.900 125 L HN 0.189 nan 8.230 nan 0.000 0.436 126 K N -0.086 120.308 120.400 -0.010 0.000 2.211 126 K HA -0.095 4.226 4.320 0.002 0.000 0.203 126 K C 2.115 178.712 176.600 -0.006 0.000 1.050 126 K CA 1.543 57.829 56.287 -0.003 0.000 0.945 126 K CB -0.085 32.412 32.500 -0.005 0.000 0.732 126 K HN 0.392 nan 8.250 nan 0.000 0.451 127 S N -0.695 114.995 115.700 -0.015 0.000 2.603 127 S HA 0.116 4.587 4.470 0.002 0.000 0.220 127 S C 1.310 175.903 174.600 -0.013 0.000 0.967 127 S CA 0.348 58.538 58.200 -0.016 0.000 0.920 127 S CB 0.377 63.563 63.200 -0.023 0.000 0.773 127 S HN 0.424 nan 8.310 nan 0.000 0.529 128 G N -0.101 108.693 108.800 -0.009 0.000 2.157 128 G HA2 -0.184 3.777 3.960 0.002 0.000 0.239 128 G HA3 -0.184 3.777 3.960 0.002 0.000 0.239 128 G C 0.087 174.981 174.900 -0.010 0.000 0.982 128 G CA 0.139 45.239 45.100 -0.001 0.000 0.650 128 G HN 0.658 nan 8.290 nan 0.000 0.527 129 T N -0.057 114.476 114.554 -0.034 0.000 2.906 129 T HA 0.796 5.147 4.350 0.002 0.000 0.295 129 T C -0.331 174.300 174.700 -0.114 0.000 1.061 129 T CA 0.326 62.391 62.100 -0.057 0.000 1.000 129 T CB 2.076 70.910 68.868 -0.056 0.000 1.103 129 T HN 1.511 nan 8.240 nan 0.000 0.486 130 A N 1.679 124.400 122.820 -0.165 0.000 2.332 130 A HA 0.722 5.043 4.320 0.002 0.000 0.300 130 A C -0.379 177.029 177.584 -0.292 0.000 1.153 130 A CA -0.672 51.168 52.037 -0.330 0.000 0.764 130 A CB 1.018 19.656 19.000 -0.603 0.000 1.174 130 A HN 0.631 nan 8.150 nan 0.000 0.467 131 S N 1.224 116.769 115.700 -0.259 0.000 2.456 131 S HA 0.543 5.014 4.470 0.002 0.000 0.316 131 S C -0.305 174.183 174.600 -0.187 0.000 1.089 131 S CA -0.472 57.609 58.200 -0.198 0.000 1.101 131 S CB 1.315 64.439 63.200 -0.127 0.000 0.995 131 S HN 0.599 nan 8.310 nan 0.000 0.468 132 V N 4.360 124.151 119.914 -0.204 0.000 2.370 132 V HA 0.539 4.660 4.120 0.002 0.000 0.283 132 V C 0.101 176.237 176.094 0.070 0.000 1.023 132 V CA -0.780 61.483 62.300 -0.062 0.000 0.857 132 V CB 1.236 33.003 31.823 -0.094 0.000 0.985 132 V HN 0.724 nan 8.190 nan 0.000 0.443 133 V N 2.207 122.331 119.914 0.350 0.000 2.667 133 V HA 0.771 4.892 4.120 0.002 0.000 0.308 133 V C -0.367 176.137 176.094 0.683 0.000 1.048 133 V CA -0.625 61.977 62.300 0.504 0.000 0.928 133 V CB 1.501 33.533 31.823 0.348 0.000 1.004 133 V HN 0.944 nan 8.190 nan 0.000 0.444 134 c N 6.014 124.981 118.600 0.612 0.000 2.441 134 c HA 0.831 5.402 4.570 0.002 0.000 0.318 134 c C -0.691 173.564 174.090 0.275 0.000 1.222 134 c CA -0.470 56.040 56.329 0.301 0.000 1.474 134 c CB 0.635 43.086 42.510 -0.099 0.000 2.125 134 c HN 1.123 nan 8.230 nan 0.000 0.479 135 L N 6.408 127.795 121.223 0.273 0.000 2.341 135 L HA 0.805 5.146 4.340 0.002 0.000 0.278 135 L C -1.390 175.644 176.870 0.273 0.000 1.005 135 L CA -0.176 54.849 54.840 0.309 0.000 0.818 135 L CB 1.477 43.781 42.059 0.408 0.000 1.259 135 L HN 0.579 nan 8.230 nan 0.000 0.418 136 L N 5.762 127.135 121.223 0.251 0.000 2.318 136 L HA 0.510 4.852 4.340 0.002 0.000 0.277 136 L C -0.146 176.967 176.870 0.406 0.000 1.008 136 L CA -0.013 54.968 54.840 0.236 0.000 0.846 136 L CB 0.978 43.079 42.059 0.071 0.000 1.220 136 L HN 0.639 nan 8.230 nan 0.000 0.423 137 N N 3.390 122.311 118.700 0.367 0.000 2.430 137 N HA 0.183 4.925 4.740 0.002 0.000 0.292 137 N C -0.671 174.988 175.510 0.249 0.000 1.051 137 N CA -0.365 52.864 53.050 0.299 0.000 0.917 137 N CB 1.006 39.666 38.487 0.288 0.000 1.164 137 N HN 0.517 nan 8.380 nan 0.000 0.484 138 N N 2.154 120.925 118.700 0.117 0.000 2.607 138 N HA -0.230 4.511 4.740 0.002 0.000 0.285 138 N C -1.099 174.474 175.510 0.105 0.000 1.151 138 N CA 1.021 54.089 53.050 0.030 0.000 0.749 138 N CB -1.488 37.024 38.487 0.040 0.000 0.923 138 N HN 0.468 nan 8.380 nan 0.000 0.552 139 F N -0.964 119.042 119.950 0.093 0.000 2.631 139 F HA 0.865 5.393 4.527 0.002 0.000 0.328 139 F C -0.602 175.377 175.800 0.298 0.000 1.067 139 F CA -1.454 56.575 58.000 0.048 0.000 0.969 139 F CB 1.456 40.327 39.000 -0.215 0.000 1.332 139 F HN 0.085 nan 8.300 nan 0.000 0.490 140 Y N 1.618 122.203 120.300 0.476 0.000 2.465 140 Y HA 0.439 4.990 4.550 0.002 0.000 0.323 140 Y C -2.947 173.270 175.900 0.529 0.000 1.191 140 Y CA -2.054 56.330 58.100 0.473 0.000 1.082 140 Y CB 2.134 40.734 38.460 0.234 0.000 1.334 140 Y HN 0.573 nan 8.280 nan 0.000 0.449 141 P HA 0.105 nan 4.420 nan 0.000 0.274 141 P C 0.160 177.463 177.300 0.006 0.000 1.264 141 P CA 0.091 62.753 63.100 -0.730 0.000 0.795 141 P CB 1.031 32.402 31.700 -0.548 0.000 1.064 142 R N 0.009 120.385 120.500 -0.207 0.000 2.092 142 R HA -0.076 4.266 4.340 0.002 0.000 0.231 142 R C 0.739 177.088 176.300 0.082 0.000 1.119 142 R CA 0.874 56.819 56.100 -0.259 0.000 0.970 142 R CB -0.218 29.568 30.300 -0.857 0.000 0.864 142 R HN 0.538 nan 8.270 nan 0.000 0.440 143 E N 1.058 121.236 120.200 -0.037 0.000 2.366 143 E HA 0.252 4.603 4.350 0.002 0.000 0.266 143 E C -1.051 175.525 176.600 -0.041 0.000 1.015 143 E CA 0.260 56.634 56.400 -0.044 0.000 0.906 143 E CB 1.222 30.867 29.700 -0.093 0.000 0.979 143 E HN 0.308 nan 8.360 nan 0.000 0.443 144 A N 3.179 125.963 122.820 -0.061 0.000 2.589 144 A HA 0.521 4.843 4.320 0.002 0.000 0.296 144 A C -1.061 176.460 177.584 -0.105 0.000 1.062 144 A CA -0.959 51.002 52.037 -0.127 0.000 0.686 144 A CB 1.619 20.386 19.000 -0.389 0.000 1.282 144 A HN 0.569 nan 8.150 nan 0.000 0.404 145 K N 1.412 121.751 120.400 -0.102 0.000 2.292 145 K HA 0.719 5.040 4.320 0.002 0.000 0.257 145 K C -1.648 174.890 176.600 -0.102 0.000 0.940 145 K CA -0.449 55.792 56.287 -0.077 0.000 0.811 145 K CB 1.848 34.312 32.500 -0.059 0.000 1.120 145 K HN 0.485 nan 8.250 nan 0.000 0.428 146 V N 4.536 124.396 119.914 -0.090 0.000 2.487 146 V HA 0.323 4.445 4.120 0.002 0.000 0.298 146 V C -0.956 175.061 176.094 -0.129 0.000 1.028 146 V CA -0.722 61.487 62.300 -0.152 0.000 0.860 146 V CB 1.667 33.396 31.823 -0.157 0.000 0.991 146 V HN 0.814 nan 8.190 nan 0.000 0.427 147 Q N 3.549 123.239 119.800 -0.184 0.000 2.321 147 Q HA 0.425 4.766 4.340 0.002 0.000 0.270 147 Q C -1.578 174.339 176.000 -0.138 0.000 1.032 147 Q CA -0.470 55.281 55.803 -0.087 0.000 0.784 147 Q CB 2.580 31.291 28.738 -0.046 0.000 1.264 147 Q HN 0.698 nan 8.270 nan 0.000 0.448 148 W N 2.232 123.543 121.300 0.017 0.000 2.376 148 W HA 0.402 5.063 4.660 0.002 0.000 0.322 148 W C 0.082 176.596 176.519 -0.007 0.000 1.160 148 W CA -0.296 57.064 57.345 0.024 0.000 1.218 148 W CB 1.137 30.625 29.460 0.048 0.000 1.205 148 W HN 0.237 nan 8.180 nan 0.000 0.559 149 K N 2.220 122.759 120.400 0.231 0.000 2.482 149 K HA 0.585 4.906 4.320 0.002 0.000 0.251 149 K C -1.521 175.075 176.600 -0.005 0.000 0.936 149 K CA -0.990 55.344 56.287 0.078 0.000 0.791 149 K CB 2.466 34.976 32.500 0.016 0.000 1.213 149 K HN 0.129 nan 8.250 nan 0.000 0.428 150 V N 2.928 122.777 119.914 -0.108 0.000 2.407 150 V HA 0.135 4.256 4.120 0.002 0.000 0.291 150 V C -0.344 175.638 176.094 -0.188 0.000 1.018 150 V CA -0.725 61.377 62.300 -0.329 0.000 0.842 150 V CB 1.308 32.847 31.823 -0.474 0.000 0.996 150 V HN 0.878 nan 8.190 nan 0.000 0.426 151 D N 4.465 124.746 120.400 -0.199 0.000 2.708 151 D HA -0.207 4.434 4.640 0.002 0.000 0.236 151 D C 0.916 177.180 176.300 -0.059 0.000 1.146 151 D CA 1.269 55.209 54.000 -0.100 0.000 0.662 151 D CB -0.752 40.021 40.800 -0.045 0.000 1.059 151 D HN 0.910 nan 8.370 nan 0.000 0.428 152 N N -3.448 115.215 118.700 -0.061 0.000 2.948 152 N HA -0.213 4.529 4.740 0.002 0.000 0.239 152 N C 0.152 175.649 175.510 -0.021 0.000 0.954 152 N CA 1.303 54.331 53.050 -0.036 0.000 0.941 152 N CB -1.336 37.132 38.487 -0.031 0.000 1.101 152 N HN 0.556 nan 8.380 nan 0.000 0.579 153 A N 0.827 123.634 122.820 -0.021 0.000 2.260 153 A HA 0.577 4.899 4.320 0.002 0.000 0.308 153 A C 0.361 177.948 177.584 0.004 0.000 1.254 153 A CA -0.488 51.546 52.037 -0.005 0.000 0.874 153 A CB 0.759 19.762 19.000 0.004 0.000 1.153 153 A HN 0.242 nan 8.150 nan 0.000 0.527 154 L N 2.604 123.836 121.223 0.016 0.000 2.455 154 L HA 0.212 4.553 4.340 0.002 0.000 0.272 154 L C 0.022 176.920 176.870 0.047 0.000 1.174 154 L CA 0.585 55.447 54.840 0.036 0.000 0.869 154 L CB 0.417 42.494 42.059 0.029 0.000 1.130 154 L HN 0.667 nan 8.230 nan 0.000 0.474 155 Q N 3.581 123.433 119.800 0.087 0.000 2.235 155 Q HA 0.524 4.866 4.340 0.002 0.000 0.250 155 Q C -0.889 175.161 176.000 0.083 0.000 0.909 155 Q CA -0.253 55.597 55.803 0.079 0.000 0.910 155 Q CB 1.612 30.414 28.738 0.106 0.000 1.223 155 Q HN 0.760 nan 8.270 nan 0.000 0.432 156 S N -0.430 115.300 115.700 0.051 0.000 2.548 156 S HA 0.621 5.093 4.470 0.002 0.000 0.276 156 S C 0.518 175.136 174.600 0.032 0.000 1.129 156 S CA -0.222 58.007 58.200 0.048 0.000 0.931 156 S CB 1.832 65.055 63.200 0.037 0.000 1.068 156 S HN 0.852 nan 8.310 nan 0.000 0.480 157 G N 2.549 111.370 108.800 0.035 0.000 2.184 157 G HA2 -0.302 3.659 3.960 0.002 0.000 0.264 157 G HA3 -0.302 3.659 3.960 0.002 0.000 0.264 157 G C 0.135 175.038 174.900 0.006 0.000 0.975 157 G CA 0.530 45.643 45.100 0.021 0.000 0.642 157 G HN 0.922 nan 8.290 nan 0.000 0.536 158 N N -0.709 117.987 118.700 -0.006 0.000 2.282 158 N HA 0.394 5.136 4.740 0.002 0.000 0.240 158 N C 0.271 175.732 175.510 -0.081 0.000 1.182 158 N CA 0.275 53.300 53.050 -0.042 0.000 0.874 158 N CB 0.791 39.244 38.487 -0.057 0.000 1.126 158 N HN 0.679 nan 8.380 nan 0.000 0.516 159 S N -0.323 115.357 115.700 -0.033 0.000 2.588 159 S HA 0.464 4.935 4.470 0.002 0.000 0.275 159 S C -1.298 173.333 174.600 0.051 0.000 1.130 159 S CA -0.656 57.528 58.200 -0.028 0.000 0.855 159 S CB 2.763 65.970 63.200 0.012 0.000 1.116 159 S HN 0.194 nan 8.310 nan 0.000 0.472 160 Q N 0.269 120.115 119.800 0.076 0.000 2.416 160 Q HA 0.524 4.865 4.340 0.002 0.000 0.281 160 Q C -1.556 174.521 176.000 0.128 0.000 1.067 160 Q CA -0.712 55.143 55.803 0.087 0.000 0.809 160 Q CB 2.725 31.494 28.738 0.052 0.000 1.418 160 Q HN 0.893 nan 8.270 nan 0.000 0.411 161 E N -0.021 120.252 120.200 0.121 0.000 2.393 161 E HA 0.783 5.134 4.350 0.002 0.000 0.273 161 E C -1.312 175.354 176.600 0.111 0.000 0.918 161 E CA -0.781 55.701 56.400 0.137 0.000 0.773 161 E CB 2.197 31.987 29.700 0.150 0.000 1.275 161 E HN 0.359 nan 8.360 nan 0.000 0.451 162 S N 0.519 116.291 115.700 0.120 0.000 2.569 162 S HA 0.592 5.064 4.470 0.002 0.000 0.280 162 S C -1.073 173.606 174.600 0.132 0.000 1.111 162 S CA -0.739 57.526 58.200 0.107 0.000 0.887 162 S CB 1.920 65.174 63.200 0.090 0.000 1.095 162 S HN 0.425 nan 8.310 nan 0.000 0.476 163 V N 1.762 121.753 119.914 0.128 0.000 2.656 163 V HA 0.515 4.636 4.120 0.002 0.000 0.307 163 V C 0.177 176.358 176.094 0.144 0.000 1.051 163 V CA -0.691 61.704 62.300 0.159 0.000 0.893 163 V CB 2.173 34.091 31.823 0.158 0.000 0.999 163 V HN 0.931 nan 8.190 nan 0.000 0.426 164 T N 2.956 117.599 114.554 0.147 0.000 2.828 164 T HA 0.268 4.620 4.350 0.002 0.000 0.290 164 T C 0.143 174.936 174.700 0.155 0.000 1.019 164 T CA -0.382 61.783 62.100 0.108 0.000 1.031 164 T CB 0.619 69.518 68.868 0.051 0.000 1.001 164 T HN 0.715 nan 8.240 nan 0.000 0.531 165 E N 1.102 121.354 120.200 0.086 0.000 2.392 165 E HA 0.068 4.419 4.350 0.002 0.000 0.259 165 E C 0.193 176.751 176.600 -0.070 0.000 1.108 165 E CA -0.341 56.111 56.400 0.086 0.000 0.916 165 E CB 0.529 30.254 29.700 0.043 0.000 0.989 165 E HN 0.480 nan 8.360 nan 0.000 0.432 166 Q N 1.846 121.525 119.800 -0.201 0.000 2.283 166 Q HA -0.113 4.228 4.340 0.002 0.000 0.301 166 Q C -0.683 175.102 176.000 -0.359 0.000 1.063 166 Q CA 0.188 55.611 55.803 -0.634 0.000 0.952 166 Q CB 0.422 28.823 28.738 -0.561 0.000 1.166 166 Q HN 0.356 nan 8.270 nan 0.000 0.381 167 D N 1.525 121.703 120.400 -0.371 0.000 2.455 167 D HA -0.056 4.585 4.640 0.002 0.000 0.241 167 D C 0.844 177.019 176.300 -0.207 0.000 1.138 167 D CA 0.462 54.324 54.000 -0.230 0.000 0.877 167 D CB 0.949 41.627 40.800 -0.202 0.000 1.187 167 D HN 0.523 nan 8.370 nan 0.000 0.451 168 S N 3.141 118.754 115.700 -0.145 0.000 2.399 168 S HA -0.195 4.276 4.470 0.002 0.000 0.231 168 S C 1.601 176.126 174.600 -0.125 0.000 1.022 168 S CA 1.448 59.573 58.200 -0.125 0.000 0.983 168 S CB -0.093 63.059 63.200 -0.081 0.000 0.803 168 S HN 0.577 nan 8.310 nan 0.000 0.480 169 K N -0.529 119.801 120.400 -0.117 0.000 2.214 169 K HA 0.078 4.399 4.320 0.002 0.000 0.201 169 K C 1.293 177.819 176.600 -0.124 0.000 1.049 169 K CA 1.053 57.278 56.287 -0.103 0.000 0.978 169 K CB -0.093 32.361 32.500 -0.076 0.000 0.842 169 K HN 0.193 nan 8.250 nan 0.000 0.474 170 D N 0.286 120.601 120.400 -0.140 0.000 2.137 170 D HA 0.011 4.652 4.640 0.002 0.000 0.202 170 D C 0.173 176.341 176.300 -0.220 0.000 0.970 170 D CA 1.098 55.006 54.000 -0.152 0.000 0.837 170 D CB 0.265 40.981 40.800 -0.139 0.000 0.981 170 D HN 0.094 nan 8.370 nan 0.000 0.475 171 S N -1.427 114.102 115.700 -0.285 0.000 3.361 171 S HA -0.162 4.309 4.470 0.002 0.000 0.288 171 S C 0.442 174.782 174.600 -0.434 0.000 1.269 171 S CA 0.871 58.833 58.200 -0.395 0.000 0.976 171 S CB -2.125 60.822 63.200 -0.422 0.000 1.162 171 S HN 0.578 nan 8.310 nan 0.000 0.643 172 T N -1.326 113.017 114.554 -0.350 0.000 2.937 172 T HA 0.807 5.158 4.350 0.002 0.000 0.283 172 T C -0.423 173.964 174.700 -0.522 0.000 1.012 172 T CA -0.603 61.339 62.100 -0.262 0.000 0.997 172 T CB 1.341 70.126 68.868 -0.138 0.000 1.136 172 T HN 0.164 nan 8.240 nan 0.000 0.551 173 Y N -0.891 119.142 120.300 -0.444 0.000 2.602 173 Y HA 0.691 5.242 4.550 0.002 0.000 0.342 173 Y C 0.336 175.748 175.900 -0.815 0.000 1.029 173 Y CA -0.902 56.837 58.100 -0.601 0.000 1.080 173 Y CB 2.698 40.722 38.460 -0.728 0.000 1.284 173 Y HN 0.783 nan 8.280 nan 0.000 0.485 174 S N 1.522 117.101 115.700 -0.201 0.000 2.549 174 S HA 0.701 5.172 4.470 0.002 0.000 0.280 174 S C -1.820 172.940 174.600 0.267 0.000 1.109 174 S CA -0.745 57.494 58.200 0.065 0.000 0.905 174 S CB 1.849 65.094 63.200 0.074 0.000 1.081 174 S HN 0.566 nan 8.310 nan 0.000 0.477 175 L N 1.688 123.167 121.223 0.428 0.000 2.422 175 L HA 0.809 5.150 4.340 0.002 0.000 0.264 175 L C -0.917 176.101 176.870 0.247 0.000 0.984 175 L CA -0.158 54.882 54.840 0.332 0.000 0.819 175 L CB 2.088 44.374 42.059 0.378 0.000 1.330 175 L HN 0.662 nan 8.230 nan 0.000 0.410 176 S N 2.318 118.139 115.700 0.203 0.000 2.502 176 S HA 0.659 5.130 4.470 0.002 0.000 0.304 176 S C -1.097 173.630 174.600 0.213 0.000 1.097 176 S CA -0.382 57.939 58.200 0.203 0.000 1.045 176 S CB 1.559 64.857 63.200 0.163 0.000 1.019 176 S HN 0.670 nan 8.310 nan 0.000 0.481 177 S N 3.231 119.099 115.700 0.280 0.000 2.532 177 S HA 0.690 5.161 4.470 0.002 0.000 0.299 177 S C -0.978 173.903 174.600 0.469 0.000 1.105 177 S CA -0.400 58.019 58.200 0.365 0.000 1.018 177 S CB 1.286 64.738 63.200 0.420 0.000 1.021 177 S HN 0.705 nan 8.310 nan 0.000 0.483 178 T N 5.113 119.835 114.554 0.280 0.000 2.786 178 T HA 0.451 4.803 4.350 0.002 0.000 0.283 178 T C -0.838 173.766 174.700 -0.159 0.000 0.992 178 T CA -0.408 61.750 62.100 0.096 0.000 0.954 178 T CB 0.993 69.883 68.868 0.038 0.000 0.934 178 T HN 0.555 nan 8.240 nan 0.000 0.440 179 L N 4.098 124.976 121.223 -0.577 0.000 2.275 179 L HA 0.613 4.954 4.340 0.002 0.000 0.288 179 L C -0.296 176.327 176.870 -0.412 0.000 1.046 179 L CA 0.229 54.592 54.840 -0.795 0.000 0.805 179 L CB 1.013 42.113 42.059 -1.599 0.000 1.193 179 L HN 0.570 nan 8.230 nan 0.000 0.426 180 T N 6.650 121.051 114.554 -0.254 0.000 2.792 180 T HA 0.704 5.056 4.350 0.002 0.000 0.280 180 T C -0.410 174.220 174.700 -0.116 0.000 0.990 180 T CA -0.358 61.643 62.100 -0.164 0.000 0.960 180 T CB 0.899 69.702 68.868 -0.109 0.000 0.939 180 T HN 0.490 nan 8.240 nan 0.000 0.439 181 L N 1.678 122.845 121.223 -0.093 0.000 2.359 181 L HA 0.637 4.978 4.340 0.002 0.000 0.256 181 L C 0.502 177.364 176.870 -0.013 0.000 1.026 181 L CA -1.291 53.533 54.840 -0.028 0.000 0.828 181 L CB 2.265 44.349 42.059 0.041 0.000 1.406 181 L HN 0.693 nan 8.230 nan 0.000 0.413 182 S N -0.600 115.115 115.700 0.025 0.000 2.614 182 S HA 0.160 4.632 4.470 0.002 0.000 0.265 182 S C 0.780 175.428 174.600 0.079 0.000 1.303 182 S CA -0.441 57.778 58.200 0.033 0.000 1.000 182 S CB 1.507 64.731 63.200 0.040 0.000 0.935 182 S HN 0.774 nan 8.310 nan 0.000 0.551 183 K N 1.103 121.544 120.400 0.068 0.000 2.032 183 K HA -0.166 4.156 4.320 0.002 0.000 0.209 183 K C 2.249 178.950 176.600 0.168 0.000 1.048 183 K CA 1.437 57.796 56.287 0.120 0.000 0.927 183 K CB -1.011 31.535 32.500 0.076 0.000 0.712 183 K HN 0.770 nan 8.250 nan 0.000 0.441 184 A N 1.842 124.731 122.820 0.114 0.000 1.869 184 A HA -0.266 4.055 4.320 0.002 0.000 0.218 184 A C 1.801 179.472 177.584 0.145 0.000 1.203 184 A CA 2.392 54.493 52.037 0.107 0.000 0.638 184 A CB -0.997 18.048 19.000 0.075 0.000 0.831 184 A HN 0.491 nan 8.150 nan 0.000 0.450 185 D N -2.126 118.369 120.400 0.159 0.000 2.117 185 D HA -0.136 4.505 4.640 0.002 0.000 0.197 185 D C 1.702 178.186 176.300 0.307 0.000 0.987 185 D CA 1.527 55.654 54.000 0.212 0.000 0.829 185 D CB -0.482 40.400 40.800 0.137 0.000 0.961 185 D HN 0.593 nan 8.370 nan 0.000 0.460 186 Y N 2.031 122.421 120.300 0.148 0.000 2.128 186 Y HA -0.189 4.362 4.550 0.002 0.000 0.284 186 Y C 1.782 177.833 175.900 0.251 0.000 1.154 186 Y CA 1.484 59.697 58.100 0.188 0.000 1.149 186 Y CB -0.029 38.454 38.460 0.038 0.000 0.976 186 Y HN -0.099 nan 8.280 nan 0.000 0.505 187 E N 0.298 120.563 120.200 0.108 0.000 2.472 187 E HA -0.153 4.198 4.350 0.002 0.000 0.200 187 E C 1.476 178.091 176.600 0.025 0.000 1.046 187 E CA 0.731 57.134 56.400 0.006 0.000 0.871 187 E CB -0.148 29.601 29.700 0.081 0.000 0.806 187 E HN 0.497 nan 8.360 nan 0.000 0.533 188 K N 0.218 120.689 120.400 0.119 0.000 2.374 188 K HA 0.022 4.343 4.320 0.002 0.000 0.196 188 K C -0.296 176.200 176.600 -0.173 0.000 1.023 188 K CA 0.145 56.444 56.287 0.020 0.000 1.103 188 K CB 0.308 32.834 32.500 0.043 0.000 0.848 188 K HN 0.048 nan 8.250 nan 0.000 0.528 189 H N -1.189 117.852 119.070 -0.048 0.000 2.907 189 H HA 0.208 4.765 4.556 0.002 0.000 0.361 189 H C 0.302 175.585 175.328 -0.075 0.000 1.194 189 H CA -0.823 55.165 56.048 -0.100 0.000 1.152 189 H CB 1.749 31.389 29.762 -0.205 0.000 1.867 189 H HN -0.121 nan 8.280 nan 0.000 0.561 190 K N -0.320 120.073 120.400 -0.011 0.000 2.353 190 K HA 0.303 4.624 4.320 0.002 0.000 0.206 190 K C -0.444 176.141 176.600 -0.024 0.000 1.191 190 K CA 0.164 56.453 56.287 0.003 0.000 0.897 190 K CB 0.423 32.908 32.500 -0.025 0.000 1.283 190 K HN 0.140 nan 8.250 nan 0.000 0.477 191 V N 3.123 122.941 119.914 -0.160 0.000 2.385 191 V HA 0.226 4.348 4.120 0.002 0.000 0.269 191 V C -1.280 174.575 176.094 -0.397 0.000 1.043 191 V CA -0.470 61.712 62.300 -0.198 0.000 0.906 191 V CB 0.011 31.755 31.823 -0.131 0.000 0.995 191 V HN 0.149 nan 8.190 nan 0.000 0.467 192 Y N 3.288 123.345 120.300 -0.405 0.000 2.334 192 Y HA 0.526 5.077 4.550 0.002 0.000 0.336 192 Y C 0.513 176.345 175.900 -0.113 0.000 0.960 192 Y CA -0.692 57.246 58.100 -0.269 0.000 1.164 192 Y CB 1.317 39.510 38.460 -0.445 0.000 1.155 192 Y HN 0.634 nan 8.280 nan 0.000 0.478 193 E N 1.869 122.142 120.200 0.122 0.000 2.256 193 E HA 0.518 4.869 4.350 0.002 0.000 0.267 193 E C -1.321 175.284 176.600 0.008 0.000 0.892 193 E CA -1.008 55.433 56.400 0.069 0.000 0.775 193 E CB 2.538 32.233 29.700 -0.009 0.000 1.207 193 E HN 0.531 nan 8.360 nan 0.000 0.420 194 c N 2.787 121.275 118.600 -0.186 0.000 2.291 194 c HA 0.289 4.860 4.570 0.002 0.000 0.322 194 c C -0.237 173.660 174.090 -0.323 0.000 1.205 194 c CA -0.366 55.645 56.329 -0.532 0.000 1.495 194 c CB -0.429 41.663 42.510 -0.697 0.000 2.127 194 c HN 0.797 nan 8.230 nan 0.000 0.452 195 E N 4.111 124.144 120.200 -0.278 0.000 2.200 195 E HA 0.551 4.903 4.350 0.002 0.000 0.283 195 E C -1.053 175.433 176.600 -0.191 0.000 1.015 195 E CA -0.249 56.042 56.400 -0.182 0.000 0.819 195 E CB 1.243 30.871 29.700 -0.121 0.000 1.081 195 E HN 0.643 nan 8.360 nan 0.000 0.397 196 V N 4.037 123.854 119.914 -0.161 0.000 2.495 196 V HA 0.339 4.460 4.120 0.002 0.000 0.298 196 V C -0.204 175.826 176.094 -0.107 0.000 1.031 196 V CA -0.614 61.594 62.300 -0.154 0.000 0.871 196 V CB 2.002 33.721 31.823 -0.173 0.000 0.988 196 V HN 0.714 nan 8.190 nan 0.000 0.432 197 T N 4.750 119.247 114.554 -0.094 0.000 2.807 197 T HA 0.590 4.941 4.350 0.002 0.000 0.279 197 T C -0.891 173.793 174.700 -0.027 0.000 0.993 197 T CA -0.345 61.720 62.100 -0.059 0.000 0.970 197 T CB 0.741 69.572 68.868 -0.062 0.000 0.950 197 T HN 0.800 nan 8.240 nan 0.000 0.441 198 H N 1.507 120.501 119.070 -0.128 0.000 3.042 198 H HA 0.219 4.777 4.556 0.002 0.000 0.346 198 H C 0.387 175.669 175.328 -0.076 0.000 1.294 198 H CA -0.460 55.508 56.048 -0.134 0.000 1.141 198 H CB 2.080 31.730 29.762 -0.187 0.000 1.872 198 H HN 0.666 nan 8.280 nan 0.000 0.541 199 Q N 1.992 121.425 119.800 -0.612 0.000 2.170 199 Q HA -0.042 4.299 4.340 0.002 0.000 0.203 199 Q C 1.354 177.332 176.000 -0.035 0.000 0.976 199 Q CA 1.784 57.411 55.803 -0.293 0.000 0.858 199 Q CB -0.216 28.319 28.738 -0.338 0.000 0.907 199 Q HN 0.792 nan 8.270 nan 0.000 0.433 200 G N 0.143 109.103 108.800 0.266 0.000 2.848 200 G HA2 0.099 4.060 3.960 0.002 0.000 0.208 200 G HA3 0.099 4.060 3.960 0.002 0.000 0.208 200 G C 0.160 175.162 174.900 0.170 0.000 1.152 200 G CA -0.138 45.139 45.100 0.295 0.000 0.789 200 G HN 0.179 nan 8.290 nan 0.000 0.531 201 L N 0.622 121.926 121.223 0.134 0.000 2.298 201 L HA 0.279 4.620 4.340 0.002 0.000 0.284 201 L C 1.619 178.501 176.870 0.020 0.000 1.013 201 L CA -0.533 54.339 54.840 0.053 0.000 0.824 201 L CB 1.872 43.950 42.059 0.032 0.000 1.221 201 L HN 0.074 nan 8.230 nan 0.000 0.418 202 S N 1.669 117.375 115.700 0.011 0.000 2.420 202 S HA -0.101 4.371 4.470 0.002 0.000 0.237 202 S C 0.706 175.301 174.600 -0.008 0.000 1.023 202 S CA 1.405 59.606 58.200 0.001 0.000 0.991 202 S CB 0.054 63.254 63.200 0.000 0.000 0.792 202 S HN 0.842 nan 8.310 nan 0.000 0.488 203 S N -0.752 114.940 115.700 -0.013 0.000 2.588 203 S HA 0.614 5.085 4.470 0.002 0.000 0.269 203 S C -3.416 171.167 174.600 -0.028 0.000 1.157 203 S CA -1.543 56.645 58.200 -0.021 0.000 0.824 203 S CB 1.078 64.265 63.200 -0.021 0.000 1.126 203 S HN -0.014 nan 8.310 nan 0.000 0.464 204 P HA 0.249 nan 4.420 nan 0.000 0.264 204 P C -0.740 176.526 177.300 -0.057 0.000 1.193 204 P CA -0.252 62.819 63.100 -0.049 0.000 0.763 204 P CB 0.535 32.204 31.700 -0.051 0.000 0.810 205 V N 4.278 124.149 119.914 -0.072 0.000 2.472 205 V HA 0.452 4.573 4.120 0.002 0.000 0.290 205 V C -0.476 175.558 176.094 -0.100 0.000 1.037 205 V CA 0.115 62.365 62.300 -0.083 0.000 0.908 205 V CB 1.424 33.190 31.823 -0.096 0.000 0.985 205 V HN 0.492 nan 8.190 nan 0.000 0.454 206 T N 7.414 121.914 114.554 -0.089 0.000 2.809 206 T HA 0.526 4.878 4.350 0.002 0.000 0.284 206 T C -0.834 173.817 174.700 -0.081 0.000 0.992 206 T CA -0.705 61.340 62.100 -0.092 0.000 0.957 206 T CB 1.051 69.877 68.868 -0.070 0.000 0.942 206 T HN 0.642 nan 8.240 nan 0.000 0.439 207 K N 2.575 122.920 120.400 -0.091 0.000 2.182 207 K HA 0.792 5.113 4.320 0.002 0.000 0.262 207 K C -0.098 176.514 176.600 0.020 0.000 0.957 207 K CA -0.699 55.556 56.287 -0.054 0.000 0.842 207 K CB 1.846 34.290 32.500 -0.093 0.000 1.099 207 K HN 0.792 nan 8.250 nan 0.000 0.438 208 S N 0.905 116.656 115.700 0.085 0.000 2.688 208 S HA 0.850 5.321 4.470 0.002 0.000 0.275 208 S C -1.003 173.767 174.600 0.284 0.000 1.175 208 S CA -0.962 57.330 58.200 0.153 0.000 0.818 208 S CB 1.255 64.480 63.200 0.041 0.000 1.157 208 S HN 0.554 nan 8.310 nan 0.000 0.482 209 F N -1.206 118.828 119.950 0.139 0.000 2.719 209 F HA 0.764 5.292 4.527 0.002 0.000 0.309 209 F C -1.982 173.923 175.800 0.176 0.000 1.138 209 F CA -1.077 57.002 58.000 0.132 0.000 0.943 209 F CB 0.685 39.763 39.000 0.130 0.000 1.304 209 F HN 0.512 nan 8.300 nan 0.000 0.445 210 N N 1.832 120.672 118.700 0.234 0.000 2.437 210 N HA 0.337 5.078 4.740 0.002 0.000 0.259 210 N C -0.855 174.818 175.510 0.272 0.000 0.983 210 N CA -0.809 52.319 53.050 0.131 0.000 0.937 210 N CB 1.480 40.027 38.487 0.100 0.000 1.122 210 N HN 0.728 nan 8.380 nan 0.000 0.499 211 R N 1.489 122.112 120.500 0.205 0.000 2.698 211 R HA 0.133 4.475 4.340 0.002 0.000 0.266 211 R C 1.028 177.415 176.300 0.146 0.000 1.026 211 R CA 1.300 57.534 56.100 0.224 0.000 1.102 211 R CB -0.038 30.218 30.300 -0.073 0.000 0.978 211 R HN 0.816 nan 8.270 nan 0.000 0.436 212 G N 2.538 111.431 108.800 0.155 0.000 2.382 212 G HA2 -0.402 3.559 3.960 0.002 0.000 0.259 212 G HA3 -0.402 3.559 3.960 0.002 0.000 0.259 212 G C 0.146 175.104 174.900 0.097 0.000 1.009 212 G CA 0.732 45.895 45.100 0.104 0.000 0.625 212 G HN 0.752 nan 8.290 nan 0.000 0.541 213 E N 1.201 121.470 120.200 0.116 0.000 2.271 213 E HA 0.362 4.713 4.350 0.002 0.000 0.255 213 E C 0.521 177.175 176.600 0.091 0.000 1.177 213 E CA -0.023 56.435 56.400 0.097 0.000 0.946 213 E CB -0.498 29.267 29.700 0.109 0.000 1.009 213 E HN 0.450 nan 8.360 nan 0.000 0.451 214 C N 0.000 119.340 119.300 0.067 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.051 59.018 0.056 0.000 1.963 214 C CB 0.000 27.769 27.740 0.049 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568