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 1iai_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSHKF MSTSVGDRVS ITcKASQDVS TAVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASYQYTGVPD RFTGSGSRTD FTFTINSVQA EDLAVYYcHQ HYSTPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.003 54.000 0.004 0.000 0.868 1 D CB 0.000 40.800 40.800 0.000 0.000 0.688 2 I N 2.534 123.116 120.570 0.021 0.000 2.517 2 I HA 0.342 4.512 4.170 -0.000 0.000 0.280 2 I C -1.175 174.955 176.117 0.020 0.000 1.061 2 I CA -0.574 60.740 61.300 0.025 0.000 1.091 2 I CB 1.070 39.091 38.000 0.035 0.000 1.205 2 I HN 0.251 nan 8.210 nan 0.000 0.459 3 V N 8.026 127.954 119.914 0.024 0.000 2.509 3 V HA 0.061 4.181 4.120 -0.000 0.000 0.297 3 V C 0.681 176.792 176.094 0.029 0.000 1.014 3 V CA 0.299 62.615 62.300 0.028 0.000 1.127 3 V CB 0.383 32.222 31.823 0.027 0.000 0.925 3 V HN 0.577 nan 8.190 nan 0.000 0.480 4 M N 4.636 124.255 119.600 0.032 0.000 2.066 4 M HA 0.351 4.831 4.480 -0.000 0.000 0.340 4 M C -0.115 176.213 176.300 0.047 0.000 1.053 4 M CA -0.017 55.299 55.300 0.028 0.000 0.983 4 M CB 1.081 33.683 32.600 0.004 0.000 1.520 4 M HN 0.609 nan 8.290 nan 0.000 0.428 5 T N 3.640 118.225 114.554 0.050 0.000 2.772 5 T HA 0.396 4.746 4.350 -0.000 0.000 0.288 5 T C 0.025 174.760 174.700 0.058 0.000 0.994 5 T CA -0.534 61.595 62.100 0.048 0.000 0.951 5 T CB 1.178 70.066 68.868 0.034 0.000 0.933 5 T HN 0.470 nan 8.240 nan 0.000 0.447 6 Q N 1.928 121.765 119.800 0.061 0.000 2.314 6 Q HA 0.217 4.557 4.340 -0.000 0.000 0.257 6 Q C 1.495 177.503 176.000 0.013 0.000 0.975 6 Q CA -0.477 55.374 55.803 0.080 0.000 0.933 6 Q CB 1.119 29.926 28.738 0.114 0.000 1.195 6 Q HN 0.928 nan 8.270 nan 0.000 0.426 7 S N 2.767 118.466 115.700 -0.002 0.000 2.390 7 S HA -0.213 4.257 4.470 -0.000 0.000 0.234 7 S C 0.509 174.808 174.600 -0.502 0.000 1.063 7 S CA 1.253 59.343 58.200 -0.184 0.000 1.108 7 S CB -0.167 62.990 63.200 -0.072 0.000 0.975 7 S HN 0.657 nan 8.310 nan 0.000 0.442 8 H N 0.784 119.900 119.070 0.076 0.000 2.782 8 H HA 0.403 4.959 4.556 -0.000 0.000 0.347 8 H C 0.210 175.549 175.328 0.019 0.000 1.038 8 H CA -0.630 55.455 56.048 0.061 0.000 1.255 8 H CB 2.087 31.896 29.762 0.079 0.000 1.623 8 H HN 0.259 nan 8.280 nan 0.000 0.525 9 K N 1.780 122.205 120.400 0.042 0.000 2.062 9 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 9 K C 0.105 176.489 176.600 -0.360 0.000 1.051 9 K CA 1.165 57.335 56.287 -0.196 0.000 0.941 9 K CB 0.087 32.400 32.500 -0.312 0.000 0.719 9 K HN 0.125 nan 8.250 nan 0.000 0.440 10 F N 0.059 120.087 119.950 0.129 0.000 2.480 10 F HA 0.561 5.088 4.527 0.000 0.000 0.329 10 F C -0.428 175.434 175.800 0.103 0.000 1.091 10 F CA -1.188 56.874 58.000 0.104 0.000 0.972 10 F CB 1.711 40.763 39.000 0.085 0.000 1.150 10 F HN -0.182 nan 8.300 nan 0.000 0.467 11 M N 2.126 121.884 119.600 0.264 0.000 2.183 11 M HA 0.389 4.869 4.480 -0.000 0.000 0.277 11 M C -1.368 175.016 176.300 0.141 0.000 0.995 11 M CA -0.125 55.271 55.300 0.160 0.000 0.969 11 M CB 1.710 34.383 32.600 0.122 0.000 1.659 11 M HN 0.419 nan 8.290 nan 0.000 0.462 12 S N 2.181 117.944 115.700 0.105 0.000 2.429 12 S HA 0.775 5.245 4.470 -0.000 0.000 0.302 12 S C -0.504 174.128 174.600 0.053 0.000 1.115 12 S CA -0.671 57.586 58.200 0.094 0.000 1.095 12 S CB 1.415 64.674 63.200 0.098 0.000 0.987 12 S HN 0.686 nan 8.310 nan 0.000 0.474 13 T N 2.247 116.825 114.554 0.040 0.000 3.071 13 T HA 0.349 4.699 4.350 -0.000 0.000 0.311 13 T C -0.461 174.234 174.700 -0.009 0.000 1.042 13 T CA -0.515 61.589 62.100 0.008 0.000 1.028 13 T CB 0.944 69.805 68.868 -0.012 0.000 1.068 13 T HN 0.501 nan 8.240 nan 0.000 0.451 14 S N 2.338 118.027 115.700 -0.017 0.000 2.549 14 S HA 0.181 4.651 4.470 -0.000 0.000 0.286 14 S C 0.598 175.170 174.600 -0.047 0.000 1.314 14 S CA -0.609 57.571 58.200 -0.032 0.000 1.062 14 S CB 0.619 63.804 63.200 -0.025 0.000 0.865 14 S HN 0.635 nan 8.310 nan 0.000 0.498 15 V N 3.488 123.369 119.914 -0.055 0.000 2.539 15 V HA 0.255 4.375 4.120 -0.000 0.000 0.300 15 V C 1.527 177.585 176.094 -0.060 0.000 1.019 15 V CA 1.811 64.076 62.300 -0.059 0.000 1.160 15 V CB -0.299 31.488 31.823 -0.059 0.000 0.901 15 V HN 1.292 nan 8.190 nan 0.000 0.481 16 G N 3.528 112.285 108.800 -0.072 0.000 2.213 16 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.226 16 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.226 16 G C 0.092 174.945 174.900 -0.079 0.000 0.992 16 G CA 0.099 45.154 45.100 -0.074 0.000 0.632 16 G HN 0.629 nan 8.290 nan 0.000 0.511 17 D N -0.106 120.249 120.400 -0.076 0.000 2.433 17 D HA 0.531 5.171 4.640 -0.000 0.000 0.255 17 D C 0.588 176.828 176.300 -0.099 0.000 1.226 17 D CA -0.175 53.780 54.000 -0.075 0.000 1.015 17 D CB 0.894 41.660 40.800 -0.057 0.000 1.091 17 D HN 0.357 nan 8.370 nan 0.000 0.527 18 R N 0.143 120.587 120.500 -0.094 0.000 2.534 18 R HA 0.554 4.894 4.340 -0.000 0.000 0.301 18 R C -1.762 174.478 176.300 -0.100 0.000 0.961 18 R CA -0.682 55.349 56.100 -0.116 0.000 0.871 18 R CB 1.399 31.632 30.300 -0.112 0.000 1.170 18 R HN 0.183 nan 8.270 nan 0.000 0.446 19 V N 3.905 123.746 119.914 -0.122 0.000 2.668 19 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 19 V C -1.428 174.598 176.094 -0.114 0.000 1.071 19 V CA -0.359 61.886 62.300 -0.093 0.000 0.894 19 V CB 2.368 34.146 31.823 -0.075 0.000 1.008 19 V HN 0.941 nan 8.190 nan 0.000 0.425 20 S N 7.721 123.378 115.700 -0.072 0.000 2.437 20 S HA 0.722 5.192 4.470 -0.000 0.000 0.305 20 S C -0.517 174.088 174.600 0.009 0.000 1.109 20 S CA -0.560 57.601 58.200 -0.064 0.000 1.099 20 S CB 1.379 64.550 63.200 -0.048 0.000 1.004 20 S HN 0.638 nan 8.310 nan 0.000 0.475 21 I N 2.641 123.223 120.570 0.021 0.000 2.339 21 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 21 I C 0.320 176.563 176.117 0.210 0.000 0.994 21 I CA -0.353 61.015 61.300 0.114 0.000 1.191 21 I CB 1.497 39.564 38.000 0.111 0.000 1.343 21 I HN 0.480 nan 8.210 nan 0.000 0.458 22 T N 4.680 119.384 114.554 0.251 0.000 2.918 22 T HA 0.397 4.747 4.350 -0.000 0.000 0.283 22 T C -0.677 174.240 174.700 0.363 0.000 1.001 22 T CA -0.349 61.924 62.100 0.288 0.000 1.041 22 T CB 1.351 70.327 68.868 0.180 0.000 1.028 22 T HN 0.761 nan 8.240 nan 0.000 0.511 23 c N 4.075 122.897 118.600 0.370 0.000 2.817 23 c HA 0.679 5.249 4.570 -0.000 0.000 0.385 23 c C -1.150 173.098 174.090 0.264 0.000 1.050 23 c CA -1.079 55.413 56.329 0.270 0.000 1.245 23 c CB -0.161 42.465 42.510 0.193 0.000 1.706 23 c HN 1.057 nan 8.230 nan 0.000 0.488 24 K N 4.981 125.484 120.400 0.172 0.000 2.182 24 K HA 0.880 5.200 4.320 -0.000 0.000 0.262 24 K C -0.442 176.238 176.600 0.134 0.000 0.957 24 K CA -0.069 56.312 56.287 0.157 0.000 0.842 24 K CB 1.791 34.342 32.500 0.085 0.000 1.099 24 K HN 1.068 nan 8.250 nan 0.000 0.438 25 A N 2.071 124.993 122.820 0.170 0.000 2.306 25 A HA 0.354 4.674 4.320 -0.000 0.000 0.314 25 A C 0.747 178.374 177.584 0.071 0.000 1.164 25 A CA -0.482 51.626 52.037 0.119 0.000 0.822 25 A CB 0.839 19.949 19.000 0.184 0.000 1.130 25 A HN 0.958 nan 8.150 nan 0.000 0.496 26 S N 1.309 117.037 115.700 0.047 0.000 2.428 26 S HA 0.001 4.471 4.470 -0.000 0.000 0.230 26 S C 0.524 175.143 174.600 0.032 0.000 1.014 26 S CA 0.866 59.087 58.200 0.035 0.000 0.957 26 S CB -0.196 63.021 63.200 0.030 0.000 0.784 26 S HN 0.740 nan 8.310 nan 0.000 0.499 27 Q N 0.993 120.815 119.800 0.035 0.000 2.315 27 Q HA 0.346 4.686 4.340 -0.000 0.000 0.273 27 Q C -1.575 174.441 176.000 0.025 0.000 1.053 27 Q CA -0.753 55.071 55.803 0.035 0.000 0.817 27 Q CB 1.637 30.404 28.738 0.047 0.000 1.326 27 Q HN 0.162 nan 8.270 nan 0.000 0.423 28 D N 1.724 122.133 120.400 0.014 0.000 2.662 28 D HA -0.070 4.570 4.640 -0.000 0.000 0.233 28 D C 0.359 176.581 176.300 -0.130 0.000 1.129 28 D CA 0.622 54.609 54.000 -0.021 0.000 0.851 28 D CB 0.975 41.771 40.800 -0.007 0.000 1.152 28 D HN 0.440 nan 8.370 nan 0.000 0.507 29 V N 0.391 120.178 119.914 -0.211 0.000 3.276 29 V HA 0.240 4.360 4.120 -0.000 0.000 0.319 29 V C 0.920 176.543 176.094 -0.785 0.000 1.427 29 V CA 0.048 61.936 62.300 -0.688 0.000 1.102 29 V CB -0.654 30.941 31.823 -0.379 0.000 1.020 29 V HN 0.641 nan 8.190 nan 0.000 0.456 30 S N 1.869 117.379 115.700 -0.316 0.000 3.160 30 S HA -0.254 4.216 4.470 -0.000 0.000 0.634 30 S C 1.194 175.847 174.600 0.088 0.000 2.861 30 S CA 1.816 59.965 58.200 -0.084 0.000 3.097 30 S CB -1.245 61.924 63.200 -0.052 0.000 0.331 30 S HN 1.301 nan 8.310 nan 0.000 1.767 31 T N -0.927 113.708 114.554 0.136 0.000 3.361 31 T HA 0.428 4.778 4.350 -0.000 0.000 0.251 31 T C 0.626 175.384 174.700 0.097 0.000 1.131 31 T CA 0.658 62.880 62.100 0.203 0.000 1.001 31 T CB -0.409 68.596 68.868 0.229 0.000 1.003 31 T HN 1.045 nan 8.240 nan 0.000 0.558 32 A N 1.229 124.048 122.820 -0.002 0.000 2.728 32 A HA 0.526 4.846 4.320 -0.000 0.000 0.258 32 A C 0.354 177.834 177.584 -0.174 0.000 1.454 32 A CA -0.439 51.583 52.037 -0.025 0.000 1.146 32 A CB -0.640 18.425 19.000 0.109 0.000 0.985 32 A HN 0.434 nan 8.150 nan 0.000 0.603 33 V N 0.311 120.076 119.914 -0.249 0.000 2.459 33 V HA 0.695 4.815 4.120 -0.000 0.000 0.295 33 V C 0.352 176.282 176.094 -0.272 0.000 1.029 33 V CA -0.244 61.789 62.300 -0.445 0.000 0.874 33 V CB 1.384 32.639 31.823 -0.947 0.000 0.985 33 V HN 0.594 nan 8.190 nan 0.000 0.438 34 A N 4.022 126.665 122.820 -0.294 0.000 2.365 34 A HA 0.841 5.161 4.320 -0.000 0.000 0.318 34 A C -1.682 175.692 177.584 -0.349 0.000 1.091 34 A CA -0.565 51.341 52.037 -0.218 0.000 0.763 34 A CB 0.988 19.881 19.000 -0.180 0.000 1.248 34 A HN 0.806 nan 8.150 nan 0.000 0.442 35 W N 1.337 122.500 121.300 -0.229 0.000 2.376 35 W HA 0.621 5.281 4.660 -0.000 0.000 0.312 35 W C -0.965 175.348 176.519 -0.343 0.000 1.060 35 W CA 0.080 57.311 57.345 -0.189 0.000 1.221 35 W CB 0.915 30.253 29.460 -0.205 0.000 1.281 35 W HN 0.591 nan 8.180 nan 0.000 0.456 36 Y N 1.426 121.862 120.300 0.228 0.000 2.457 36 Y HA 0.412 4.962 4.550 -0.000 0.000 0.333 36 Y C 0.239 176.199 175.900 0.099 0.000 1.119 36 Y CA -1.238 56.957 58.100 0.158 0.000 1.143 36 Y CB 1.700 40.262 38.460 0.169 0.000 1.230 36 Y HN 0.294 nan 8.280 nan 0.000 0.469 37 Q N 2.475 122.343 119.800 0.114 0.000 2.337 37 Q HA 0.337 4.677 4.340 -0.000 0.000 0.270 37 Q C -1.700 174.234 176.000 -0.110 0.000 1.043 37 Q CA -0.881 54.802 55.803 -0.200 0.000 0.794 37 Q CB 2.022 30.567 28.738 -0.322 0.000 1.281 37 Q HN 0.823 nan 8.270 nan 0.000 0.446 38 Q N 3.746 123.440 119.800 -0.176 0.000 2.339 38 Q HA 0.341 4.681 4.340 -0.000 0.000 0.268 38 Q C -1.304 174.643 176.000 -0.088 0.000 1.027 38 Q CA -0.414 55.361 55.803 -0.046 0.000 0.759 38 Q CB 1.343 30.153 28.738 0.120 0.000 1.244 38 Q HN 0.504 nan 8.270 nan 0.000 0.464 39 K N 3.643 124.013 120.400 -0.050 0.000 2.154 39 K HA 0.376 4.696 4.320 -0.000 0.000 0.264 39 K C -2.443 174.156 176.600 -0.002 0.000 1.008 39 K CA -1.730 54.541 56.287 -0.026 0.000 0.937 39 K CB 0.607 33.104 32.500 -0.005 0.000 1.002 39 K HN 0.379 nan 8.250 nan 0.000 0.469 40 P HA -0.066 nan 4.420 nan 0.000 0.265 40 P C 0.599 177.911 177.300 0.020 0.000 1.193 40 P CA 0.901 64.015 63.100 0.022 0.000 0.765 40 P CB 0.759 32.479 31.700 0.033 0.000 0.823 41 G N 2.194 111.007 108.800 0.021 0.000 4.526 41 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.217 41 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.217 41 G C 0.215 175.121 174.900 0.011 0.000 1.428 41 G CA 0.279 45.389 45.100 0.017 0.000 0.928 41 G HN 0.750 nan 8.290 nan 0.000 0.639 42 Q N 1.658 121.464 119.800 0.011 0.000 2.492 42 Q HA 0.559 4.899 4.340 -0.000 0.000 0.238 42 Q C 0.264 176.269 176.000 0.008 0.000 1.045 42 Q CA 0.389 56.198 55.803 0.010 0.000 0.934 42 Q CB 0.506 29.252 28.738 0.014 0.000 1.276 42 Q HN 0.662 nan 8.270 nan 0.000 0.521 43 S N 1.477 117.182 115.700 0.008 0.000 2.592 43 S HA 0.348 4.818 4.470 -0.000 0.000 0.271 43 S C -2.087 172.525 174.600 0.020 0.000 1.326 43 S CA -1.183 57.019 58.200 0.003 0.000 1.024 43 S CB 0.259 63.459 63.200 -0.000 0.000 0.921 43 S HN 0.580 nan 8.310 nan 0.000 0.527 44 P HA 0.251 nan 4.420 nan 0.000 0.271 44 P C -0.999 176.372 177.300 0.118 0.000 1.216 44 P CA -0.313 62.829 63.100 0.071 0.000 0.771 44 P CB 0.474 32.209 31.700 0.059 0.000 0.864 45 K N 1.878 122.364 120.400 0.143 0.000 2.156 45 K HA 0.432 4.752 4.320 -0.000 0.000 0.254 45 K C -0.228 176.483 176.600 0.186 0.000 0.950 45 K CA -1.194 55.185 56.287 0.153 0.000 0.849 45 K CB 1.251 33.813 32.500 0.104 0.000 1.100 45 K HN 0.284 nan 8.250 nan 0.000 0.434 46 L N 3.331 124.612 121.223 0.097 0.000 2.380 46 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 46 L C 0.081 176.940 176.870 -0.019 0.000 1.138 46 L CA 0.583 55.328 54.840 -0.157 0.000 0.832 46 L CB 0.234 42.059 42.059 -0.390 0.000 1.124 46 L HN 0.731 nan 8.230 nan 0.000 0.454 47 L N 4.547 125.739 121.223 -0.052 0.000 2.541 47 L HA 0.321 4.661 4.340 -0.000 0.000 0.187 47 L C -0.146 176.809 176.870 0.142 0.000 1.098 47 L CA -0.077 54.809 54.840 0.076 0.000 0.846 47 L CB 0.207 42.324 42.059 0.097 0.000 1.151 47 L HN 0.409 nan 8.230 nan 0.000 0.492 48 I N 0.981 121.652 120.570 0.168 0.000 2.411 48 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 48 I C -0.881 175.335 176.117 0.165 0.000 1.012 48 I CA -0.581 60.822 61.300 0.172 0.000 1.119 48 I CB 1.124 39.335 38.000 0.352 0.000 1.261 48 I HN 0.062 nan 8.210 nan 0.000 0.448 49 Y N 2.594 122.973 120.300 0.132 0.000 2.453 49 Y HA 0.551 5.101 4.550 -0.000 0.000 0.326 49 Y C 1.060 177.074 175.900 0.190 0.000 1.186 49 Y CA -1.856 56.282 58.100 0.064 0.000 1.200 49 Y CB 0.865 39.333 38.460 0.014 0.000 1.247 49 Y HN 0.593 nan 8.280 nan 0.000 0.482 50 S N 0.797 116.756 115.700 0.432 0.000 3.533 50 S HA -0.151 4.319 4.470 -0.000 0.000 0.347 50 S C 0.868 175.688 174.600 0.366 0.000 1.101 50 S CA 1.288 59.725 58.200 0.396 0.000 1.009 50 S CB -1.926 61.566 63.200 0.485 0.000 0.916 50 S HN 2.157 nan 8.310 nan 0.000 0.496 51 A N -1.501 121.465 122.820 0.244 0.000 2.829 51 A HA -0.247 4.073 4.320 -0.000 0.000 0.267 51 A C 1.491 179.180 177.584 0.175 0.000 1.370 51 A CA 2.132 54.328 52.037 0.265 0.000 0.900 51 A CB -1.796 17.385 19.000 0.303 0.000 1.044 51 A HN 1.620 nan 8.150 nan 0.000 0.691 52 S N -4.086 111.605 115.700 -0.014 0.000 2.298 52 S HA 0.308 4.778 4.470 -0.000 0.000 0.249 52 S C -0.443 173.801 174.600 -0.592 0.000 0.952 52 S CA 0.424 58.424 58.200 -0.333 0.000 1.557 52 S CB 0.222 63.110 63.200 -0.520 0.000 1.218 52 S HN 0.803 nan 8.310 nan 0.000 0.613 53 Y N 2.863 123.050 120.300 -0.189 0.000 2.331 53 Y HA 0.676 5.226 4.550 0.000 0.000 0.338 53 Y C 0.286 175.794 175.900 -0.653 0.000 0.976 53 Y CA -0.910 56.940 58.100 -0.416 0.000 1.137 53 Y CB 0.683 38.858 38.460 -0.475 0.000 1.172 53 Y HN 0.115 nan 8.280 nan 0.000 0.478 54 Q N 1.641 121.295 119.800 -0.243 0.000 2.392 54 Q HA 0.103 4.443 4.340 -0.000 0.000 0.262 54 Q C -0.824 175.137 176.000 -0.065 0.000 1.003 54 Q CA -0.165 55.565 55.803 -0.120 0.000 0.888 54 Q CB 0.617 29.340 28.738 -0.024 0.000 1.260 54 Q HN 0.656 nan 8.270 nan 0.000 0.435 55 Y N 0.721 121.007 120.300 -0.023 0.000 2.316 55 Y HA 0.176 4.726 4.550 -0.000 0.000 0.324 55 Y C 0.297 176.264 175.900 0.112 0.000 1.267 55 Y CA -0.611 57.592 58.100 0.172 0.000 1.311 55 Y CB 0.781 39.358 38.460 0.195 0.000 1.267 55 Y HN 0.544 nan 8.280 nan 0.000 0.516 56 T N 3.266 117.359 114.554 -0.767 0.000 2.937 56 T HA 0.318 4.668 4.350 -0.000 0.000 0.316 56 T C 0.967 175.404 174.700 -0.438 0.000 1.079 56 T CA 1.851 63.620 62.100 -0.552 0.000 1.131 56 T CB -0.218 68.329 68.868 -0.536 0.000 1.000 56 T HN 1.135 nan 8.240 nan 0.000 0.549 57 G N 1.764 110.449 108.800 -0.193 0.000 2.347 57 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.247 57 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.247 57 G C 0.343 175.230 174.900 -0.021 0.000 1.037 57 G CA 0.216 45.263 45.100 -0.088 0.000 0.622 57 G HN 0.830 nan 8.290 nan 0.000 0.521 58 V N 3.986 123.890 119.914 -0.016 0.000 2.811 58 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 58 V C -0.541 175.608 176.094 0.091 0.000 1.063 58 V CA -0.593 61.731 62.300 0.039 0.000 1.088 58 V CB 1.081 32.921 31.823 0.029 0.000 0.982 58 V HN 0.430 nan 8.190 nan 0.000 0.485 59 P HA 0.251 nan 4.420 nan 0.000 0.280 59 P C -0.049 177.329 177.300 0.130 0.000 1.272 59 P CA -0.401 62.797 63.100 0.164 0.000 0.819 59 P CB 1.043 32.858 31.700 0.192 0.000 1.122 60 D N -0.614 119.808 120.400 0.037 0.000 2.378 60 D HA -0.075 4.565 4.640 -0.000 0.000 0.227 60 D C 1.821 178.079 176.300 -0.070 0.000 1.012 60 D CA 0.486 54.477 54.000 -0.015 0.000 0.905 60 D CB -0.145 40.637 40.800 -0.030 0.000 0.895 60 D HN 0.259 nan 8.370 nan 0.000 0.532 61 R N -0.829 119.617 120.500 -0.091 0.000 2.062 61 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 61 R C 0.144 176.222 176.300 -0.369 0.000 1.128 61 R CA 0.410 56.346 56.100 -0.274 0.000 0.960 61 R CB -0.082 29.963 30.300 -0.425 0.000 0.855 61 R HN 0.060 nan 8.270 nan 0.000 0.432 62 F N 1.486 121.305 119.950 -0.218 0.000 2.471 62 F HA 0.111 4.638 4.527 -0.000 0.000 0.365 62 F C 0.796 176.372 175.800 -0.374 0.000 1.095 62 F CA 0.227 58.003 58.000 -0.373 0.000 1.174 62 F CB 1.200 40.093 39.000 -0.179 0.000 1.105 62 F HN 0.003 nan 8.300 nan 0.000 0.535 63 T N 0.951 115.269 114.554 -0.394 0.000 2.907 63 T HA 0.928 5.278 4.350 -0.000 0.000 0.290 63 T C -0.386 174.099 174.700 -0.357 0.000 1.066 63 T CA -0.716 61.203 62.100 -0.301 0.000 1.012 63 T CB 2.010 70.729 68.868 -0.249 0.000 1.184 63 T HN 0.780 nan 8.240 nan 0.000 0.522 64 G N 0.014 108.706 108.800 -0.180 0.000 2.696 64 G HA2 0.617 4.577 3.960 -0.000 0.000 0.295 64 G HA3 0.617 4.577 3.960 -0.000 0.000 0.295 64 G C -1.126 173.774 174.900 0.000 0.000 1.398 64 G CA -0.316 44.743 45.100 -0.067 0.000 0.920 64 G HN 1.098 nan 8.290 nan 0.000 0.492 65 S N -0.638 115.123 115.700 0.101 0.000 2.661 65 S HA 0.973 5.443 4.470 -0.000 0.000 0.285 65 S C -0.243 174.496 174.600 0.231 0.000 1.138 65 S CA 0.407 58.663 58.200 0.093 0.000 0.855 65 S CB 1.908 65.128 63.200 0.033 0.000 1.136 65 S HN 2.584 nan 8.310 nan 0.000 0.484 66 G N 0.470 109.355 108.800 0.141 0.000 2.318 66 G HA2 0.417 4.377 3.960 -0.000 0.000 0.302 66 G HA3 0.417 4.377 3.960 -0.000 0.000 0.302 66 G C -0.143 174.748 174.900 -0.015 0.000 1.633 66 G CA 0.438 45.598 45.100 0.101 0.000 0.965 66 G HN 1.740 nan 8.290 nan 0.000 0.698 67 S N 0.336 115.793 115.700 -0.406 0.000 3.792 67 S HA 0.351 4.821 4.470 -0.000 0.000 0.229 67 S C 1.420 175.900 174.600 -0.200 0.000 1.118 67 S CA 0.752 58.837 58.200 -0.191 0.000 0.877 67 S CB 0.616 63.721 63.200 -0.159 0.000 1.077 67 S HN 0.667 nan 8.310 nan 0.000 0.546 68 R N -0.154 120.110 120.500 -0.392 0.000 2.756 68 R HA 0.358 4.698 4.340 -0.000 0.000 0.170 68 R C 1.023 177.216 176.300 -0.178 0.000 0.800 68 R CA 1.133 57.125 56.100 -0.179 0.000 1.052 68 R CB 0.203 30.438 30.300 -0.108 0.000 1.437 68 R HN 0.455 nan 8.270 nan 0.000 0.607 69 T N -0.186 114.182 114.554 -0.310 0.000 2.980 69 T HA 0.199 4.549 4.350 -0.000 0.000 0.252 69 T C -0.288 174.266 174.700 -0.243 0.000 0.962 69 T CA 0.036 62.046 62.100 -0.149 0.000 0.932 69 T CB 0.814 69.635 68.868 -0.079 0.000 1.188 69 T HN -0.001 nan 8.240 nan 0.000 0.500 70 D N 1.147 121.239 120.400 -0.514 0.000 2.391 70 D HA 0.545 5.185 4.640 -0.000 0.000 0.245 70 D C -1.328 174.610 176.300 -0.603 0.000 1.069 70 D CA -0.220 53.567 54.000 -0.354 0.000 0.831 70 D CB 1.701 42.404 40.800 -0.162 0.000 1.204 70 D HN 0.146 nan 8.370 nan 0.000 0.503 71 F N 0.119 120.148 119.950 0.132 0.000 2.588 71 F HA 0.497 5.024 4.527 -0.000 0.000 0.314 71 F C 0.535 176.566 175.800 0.385 0.000 1.069 71 F CA -0.563 57.584 58.000 0.244 0.000 0.931 71 F CB 2.349 41.492 39.000 0.237 0.000 1.260 71 F HN -0.036 nan 8.300 nan 0.000 0.465 72 T N 1.258 116.156 114.554 0.573 0.000 2.883 72 T HA 0.556 4.906 4.350 -0.000 0.000 0.301 72 T C -2.055 172.664 174.700 0.031 0.000 1.158 72 T CA -0.674 61.614 62.100 0.314 0.000 1.007 72 T CB 2.107 71.048 68.868 0.122 0.000 1.186 72 T HN 0.448 nan 8.240 nan 0.000 0.499 73 F N 1.409 121.018 119.950 -0.568 0.000 2.557 73 F HA 0.622 5.149 4.527 -0.000 0.000 0.316 73 F C -0.981 174.532 175.800 -0.478 0.000 1.141 73 F CA -0.198 57.275 58.000 -0.878 0.000 0.922 73 F CB 1.863 39.783 39.000 -1.801 0.000 1.194 73 F HN 0.484 nan 8.300 nan 0.000 0.443 74 T N 7.542 121.680 114.554 -0.693 0.000 2.840 74 T HA 0.521 4.871 4.350 -0.000 0.000 0.287 74 T C -0.446 173.858 174.700 -0.661 0.000 0.991 74 T CA -0.479 61.312 62.100 -0.515 0.000 0.964 74 T CB 1.027 69.709 68.868 -0.311 0.000 0.954 74 T HN 0.448 nan 8.240 nan 0.000 0.438 75 I N 2.993 123.215 120.570 -0.579 0.000 2.297 75 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 75 I C 1.202 177.076 176.117 -0.405 0.000 1.033 75 I CA -0.822 60.113 61.300 -0.609 0.000 1.253 75 I CB 0.760 38.410 38.000 -0.584 0.000 1.396 75 I HN 0.577 nan 8.210 nan 0.000 0.476 76 N N 3.226 121.708 118.700 -0.364 0.000 2.120 76 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 76 N C 0.291 175.676 175.510 -0.208 0.000 1.024 76 N CA 1.242 54.142 53.050 -0.250 0.000 0.852 76 N CB 0.182 38.542 38.487 -0.212 0.000 1.003 76 N HN 0.514 nan 8.380 nan 0.000 0.424 77 S N 0.864 116.427 115.700 -0.228 0.000 2.746 77 S HA 0.251 4.721 4.470 -0.000 0.000 0.273 77 S C -0.094 174.392 174.600 -0.190 0.000 1.172 77 S CA -0.691 57.404 58.200 -0.174 0.000 1.116 77 S CB 1.514 64.629 63.200 -0.141 0.000 1.057 77 S HN 0.158 nan 8.310 nan 0.000 0.483 78 V N 3.027 122.844 119.914 -0.161 0.000 3.096 78 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 78 V C -0.270 175.764 176.094 -0.099 0.000 1.088 78 V CA 0.134 62.349 62.300 -0.141 0.000 1.129 78 V CB 0.700 32.465 31.823 -0.098 0.000 1.014 78 V HN 0.806 nan 8.190 nan 0.000 0.486 79 Q N 2.479 122.235 119.800 -0.072 0.000 2.496 79 Q HA 0.666 5.006 4.340 -0.000 0.000 0.286 79 Q C 1.000 176.991 176.000 -0.015 0.000 1.103 79 Q CA -0.508 55.270 55.803 -0.042 0.000 0.813 79 Q CB 2.151 30.869 28.738 -0.032 0.000 1.444 79 Q HN 0.905 nan 8.270 nan 0.000 0.443 80 A N 0.694 123.502 122.820 -0.020 0.000 2.070 80 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 80 A C 1.663 179.249 177.584 0.004 0.000 1.159 80 A CA 1.859 53.882 52.037 -0.023 0.000 0.656 80 A CB -0.369 18.609 19.000 -0.036 0.000 0.800 80 A HN 0.774 nan 8.150 nan 0.000 0.453 81 E N -0.262 119.958 120.200 0.033 0.000 2.230 81 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 81 E C -0.221 176.452 176.600 0.123 0.000 0.987 81 E CA 0.738 57.178 56.400 0.066 0.000 0.841 81 E CB -0.520 29.225 29.700 0.076 0.000 0.783 81 E HN 0.386 nan 8.360 nan 0.000 0.481 82 D N 1.517 122.014 120.400 0.161 0.000 2.490 82 D HA 0.113 4.753 4.640 -0.000 0.000 0.255 82 D C -0.343 176.136 176.300 0.297 0.000 1.248 82 D CA 0.301 54.479 54.000 0.297 0.000 0.887 82 D CB -0.419 40.534 40.800 0.255 0.000 0.978 82 D HN 0.161 nan 8.370 nan 0.000 0.491 83 L N 0.640 121.968 121.223 0.175 0.000 2.260 83 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 83 L C 0.295 177.218 176.870 0.088 0.000 1.057 83 L CA -0.051 54.867 54.840 0.130 0.000 0.811 83 L CB 0.692 42.783 42.059 0.054 0.000 1.184 83 L HN 0.072 nan 8.230 nan 0.000 0.429 84 A N 3.220 126.096 122.820 0.092 0.000 2.375 84 A HA 0.603 4.923 4.320 -0.000 0.000 0.299 84 A C -1.772 175.741 177.584 -0.120 0.000 1.044 84 A CA -0.578 51.412 52.037 -0.079 0.000 0.585 84 A CB 0.733 19.555 19.000 -0.296 0.000 1.438 84 A HN 0.142 nan 8.150 nan 0.000 0.574 85 V N 0.858 120.592 119.914 -0.300 0.000 2.384 85 V HA 0.525 4.645 4.120 -0.000 0.000 0.287 85 V C -1.391 174.303 176.094 -0.666 0.000 1.020 85 V CA -0.253 61.794 62.300 -0.422 0.000 0.850 85 V CB 0.717 32.210 31.823 -0.550 0.000 0.987 85 V HN 0.632 nan 8.190 nan 0.000 0.436 86 Y N 4.590 124.677 120.300 -0.355 0.000 2.335 86 Y HA 0.640 5.190 4.550 -0.000 0.000 0.339 86 Y C -0.258 175.537 175.900 -0.175 0.000 0.987 86 Y CA -0.603 57.369 58.100 -0.212 0.000 1.140 86 Y CB 0.974 39.330 38.460 -0.173 0.000 1.173 86 Y HN 0.546 nan 8.280 nan 0.000 0.486 87 Y N 1.556 122.010 120.300 0.257 0.000 2.509 87 Y HA 0.632 5.182 4.550 -0.000 0.000 0.341 87 Y C 0.191 176.205 175.900 0.190 0.000 1.038 87 Y CA -1.527 56.717 58.100 0.239 0.000 1.089 87 Y CB 1.297 39.903 38.460 0.244 0.000 1.241 87 Y HN 0.666 nan 8.280 nan 0.000 0.468 88 c N 0.264 118.932 118.600 0.113 0.000 2.529 88 c HA 0.728 5.298 4.570 -0.000 0.000 0.329 88 c C -0.770 173.254 174.090 -0.111 0.000 1.194 88 c CA -0.626 55.432 56.329 -0.452 0.000 1.779 88 c CB 1.248 43.105 42.510 -1.088 0.000 2.322 88 c HN 1.011 nan 8.230 nan 0.000 0.500 89 H N 1.548 120.376 119.070 -0.404 0.000 2.877 89 H HA 0.426 4.982 4.556 -0.000 0.000 0.347 89 H C -1.127 173.948 175.328 -0.422 0.000 1.042 89 H CA -0.021 55.735 56.048 -0.487 0.000 1.276 89 H CB 1.973 31.344 29.762 -0.653 0.000 1.681 89 H HN 0.965 nan 8.280 nan 0.000 0.521 90 Q N 3.565 122.942 119.800 -0.704 0.000 2.260 90 Q HA 0.205 4.545 4.340 -0.000 0.000 0.242 90 Q C -0.736 174.825 176.000 -0.731 0.000 0.932 90 Q CA -0.282 55.188 55.803 -0.555 0.000 0.891 90 Q CB 1.330 29.871 28.738 -0.328 0.000 1.222 90 Q HN 0.626 nan 8.270 nan 0.000 0.453 91 H N 1.999 120.704 119.070 -0.608 0.000 2.907 91 H HA 0.166 4.722 4.556 -0.000 0.000 0.233 91 H C -1.144 173.975 175.328 -0.349 0.000 1.285 91 H CA -0.204 55.309 56.048 -0.891 0.000 0.981 91 H CB 0.317 29.596 29.762 -0.806 0.000 2.255 91 H HN 0.896 nan 8.280 nan 0.000 0.601 92 Y N 0.692 120.920 120.300 -0.120 0.000 2.296 92 Y HA 0.224 4.774 4.550 -0.000 0.000 0.271 92 Y C 1.230 177.198 175.900 0.114 0.000 1.102 92 Y CA 0.904 59.010 58.100 0.009 0.000 1.147 92 Y CB -0.025 38.429 38.460 -0.011 0.000 1.070 92 Y HN 0.140 nan 8.280 nan 0.000 0.495 93 S N -0.236 115.630 115.700 0.276 0.000 2.632 93 S HA 0.165 4.635 4.470 -0.000 0.000 0.271 93 S C 1.127 175.809 174.600 0.137 0.000 1.260 93 S CA 0.187 58.477 58.200 0.150 0.000 1.010 93 S CB 0.937 64.207 63.200 0.117 0.000 0.965 93 S HN 0.567 nan 8.310 nan 0.000 0.534 94 T N 4.033 118.574 114.554 -0.022 0.000 2.360 94 T HA -0.155 4.195 4.350 -0.000 0.000 0.226 94 T C -1.890 172.552 174.700 -0.429 0.000 1.465 94 T CA 1.700 63.662 62.100 -0.230 0.000 1.117 94 T CB -1.846 66.923 68.868 -0.165 0.000 0.844 94 T HN 0.587 nan 8.240 nan 0.000 0.424 95 P HA 0.204 nan 4.420 nan 0.000 0.274 95 P C -0.822 176.414 177.300 -0.106 0.000 1.291 95 P CA -0.172 62.797 63.100 -0.217 0.000 0.815 95 P CB -0.294 31.348 31.700 -0.097 0.000 0.897 96 F N 2.561 122.430 119.950 -0.134 0.000 2.556 96 F HA 0.083 4.610 4.527 -0.000 0.000 0.344 96 F C 1.269 176.997 175.800 -0.121 0.000 1.255 96 F CA -0.723 57.132 58.000 -0.241 0.000 1.091 96 F CB -1.215 37.605 39.000 -0.300 0.000 1.325 96 F HN 0.142 nan 8.300 nan 0.000 0.627 97 T N 0.473 115.049 114.554 0.038 0.000 2.919 97 T HA 0.394 4.744 4.350 -0.000 0.000 0.302 97 T C -0.356 174.404 174.700 0.101 0.000 1.031 97 T CA -0.291 61.852 62.100 0.071 0.000 1.127 97 T CB 0.822 69.707 68.868 0.028 0.000 0.952 97 T HN 0.173 nan 8.240 nan 0.000 0.540 98 F N 0.369 120.376 119.950 0.095 0.000 2.556 98 F HA 0.667 5.194 4.527 -0.000 0.000 0.327 98 F C 0.887 176.711 175.800 0.039 0.000 1.059 98 F CA -0.543 57.523 58.000 0.111 0.000 0.953 98 F CB 1.898 40.903 39.000 0.007 0.000 1.227 98 F HN 0.909 nan 8.300 nan 0.000 0.478 99 G N 0.243 109.257 108.800 0.358 0.000 2.488 99 G HA2 0.366 4.326 3.960 -0.000 0.000 0.318 99 G HA3 0.366 4.326 3.960 -0.000 0.000 0.318 99 G C 0.263 175.316 174.900 0.255 0.000 1.188 99 G CA -0.448 44.785 45.100 0.221 0.000 0.944 99 G HN 0.643 nan 8.290 nan 0.000 0.495 100 S N -0.644 115.165 115.700 0.182 0.000 2.402 100 S HA 0.276 4.746 4.470 -0.000 0.000 0.229 100 S C 1.317 176.084 174.600 0.278 0.000 1.021 100 S CA 1.027 59.325 58.200 0.164 0.000 0.974 100 S CB -0.550 62.691 63.200 0.067 0.000 0.800 100 S HN 1.931 nan 8.310 nan 0.000 0.484 101 G N -0.329 108.609 108.800 0.231 0.000 2.541 101 G HA2 0.109 4.069 3.960 -0.000 0.000 0.686 101 G HA3 0.109 4.069 3.960 -0.000 0.000 0.686 101 G C -0.909 173.915 174.900 -0.127 0.000 1.286 101 G CA -0.617 44.393 45.100 -0.149 0.000 0.894 101 G HN 0.224 nan 8.290 nan 0.000 0.575 102 T N 0.873 115.324 114.554 -0.172 0.000 3.335 102 T HA 0.449 4.799 4.350 -0.000 0.000 0.321 102 T C -0.166 174.535 174.700 0.003 0.000 0.960 102 T CA -0.661 61.412 62.100 -0.045 0.000 1.034 102 T CB 1.550 70.471 68.868 0.088 0.000 1.040 102 T HN 0.695 nan 8.240 nan 0.000 0.454 103 K N 2.776 123.156 120.400 -0.033 0.000 2.218 103 K HA 0.511 4.831 4.320 -0.000 0.000 0.276 103 K C -0.873 175.838 176.600 0.185 0.000 1.022 103 K CA -0.769 55.569 56.287 0.084 0.000 0.946 103 K CB 0.725 33.301 32.500 0.126 0.000 1.000 103 K HN 0.309 nan 8.250 nan 0.000 0.468 104 L N 3.981 125.329 121.223 0.209 0.000 2.272 104 L HA 0.227 4.567 4.340 -0.000 0.000 0.289 104 L C -0.862 176.107 176.870 0.165 0.000 1.032 104 L CA 0.193 55.148 54.840 0.191 0.000 0.810 104 L CB 1.322 43.506 42.059 0.210 0.000 1.205 104 L HN 0.590 nan 8.230 nan 0.000 0.422 105 E N 5.866 126.165 120.200 0.165 0.000 2.121 105 E HA 0.308 4.658 4.350 -0.000 0.000 0.255 105 E C -0.694 175.974 176.600 0.113 0.000 0.906 105 E CA -0.361 56.133 56.400 0.157 0.000 0.745 105 E CB 0.937 30.760 29.700 0.205 0.000 1.155 105 E HN 0.472 nan 8.360 nan 0.000 0.424 106 I N 3.272 123.876 120.570 0.057 0.000 2.587 106 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 106 I C 0.859 176.969 176.117 -0.012 0.000 1.134 106 I CA 0.128 61.432 61.300 0.007 0.000 1.410 106 I CB 0.080 38.054 38.000 -0.043 0.000 1.392 106 I HN 0.212 nan 8.210 nan 0.000 0.545 107 K N 8.602 129.010 120.400 0.012 0.000 2.326 107 K HA 0.353 4.673 4.320 -0.000 0.000 0.275 107 K C -0.205 176.320 176.600 -0.124 0.000 1.018 107 K CA -0.064 56.241 56.287 0.029 0.000 0.962 107 K CB 0.784 33.321 32.500 0.062 0.000 0.953 107 K HN 0.870 nan 8.250 nan 0.000 0.475 108 R N 0.779 121.106 120.500 -0.287 0.000 2.781 108 R HA 0.624 4.964 4.340 -0.000 0.000 0.268 108 R C -1.287 174.909 176.300 -0.173 0.000 1.047 108 R CA -0.991 54.918 56.100 -0.318 0.000 0.925 108 R CB 0.450 30.473 30.300 -0.461 0.000 1.246 108 R HN 0.389 nan 8.270 nan 0.000 0.456 109 A N 1.130 123.903 122.820 -0.078 0.000 2.409 109 A HA 0.212 4.532 4.320 -0.000 0.000 0.262 109 A C -0.317 177.368 177.584 0.169 0.000 1.113 109 A CA -0.423 51.649 52.037 0.058 0.000 0.790 109 A CB -0.046 18.976 19.000 0.036 0.000 1.046 109 A HN 0.683 nan 8.150 nan 0.000 0.496 110 D N 0.634 121.200 120.400 0.276 0.000 2.563 110 D HA 0.282 4.922 4.640 -0.000 0.000 0.229 110 D C 0.201 176.669 176.300 0.281 0.000 1.159 110 D CA 1.737 55.945 54.000 0.348 0.000 0.869 110 D CB 0.562 41.504 40.800 0.236 0.000 1.203 110 D HN 0.744 nan 8.370 nan 0.000 0.478 111 A N 0.831 123.854 122.820 0.338 0.000 2.488 111 A HA 0.583 4.903 4.320 -0.000 0.000 0.295 111 A C -0.591 177.120 177.584 0.212 0.000 1.045 111 A CA -0.622 51.559 52.037 0.240 0.000 0.703 111 A CB 1.615 20.739 19.000 0.207 0.000 1.271 111 A HN 0.576 nan 8.150 nan 0.000 0.400 112 A N 3.497 126.398 122.820 0.135 0.000 2.322 112 A HA 0.803 5.123 4.320 -0.000 0.000 0.269 112 A C -2.336 175.272 177.584 0.040 0.000 1.094 112 A CA -1.360 50.698 52.037 0.035 0.000 0.807 112 A CB -0.124 18.910 19.000 0.057 0.000 1.047 112 A HN 0.595 nan 8.150 nan 0.000 0.487 113 P HA 0.246 nan 4.420 nan 0.000 0.284 113 P C -0.444 176.892 177.300 0.059 0.000 1.253 113 P CA -0.095 63.061 63.100 0.094 0.000 0.800 113 P CB 0.959 32.728 31.700 0.115 0.000 0.961 114 T N 1.813 116.414 114.554 0.079 0.000 2.884 114 T HA 0.263 4.613 4.350 -0.000 0.000 0.298 114 T C 0.283 175.025 174.700 0.070 0.000 0.998 114 T CA 0.009 62.144 62.100 0.058 0.000 1.124 114 T CB 0.307 69.210 68.868 0.057 0.000 0.931 114 T HN 0.131 nan 8.240 nan 0.000 0.531 115 V N 2.819 122.758 119.914 0.040 0.000 2.680 115 V HA 0.654 4.774 4.120 -0.000 0.000 0.309 115 V C -0.281 175.829 176.094 0.025 0.000 1.052 115 V CA -0.771 61.549 62.300 0.033 0.000 0.908 115 V CB 2.300 34.109 31.823 -0.024 0.000 1.001 115 V HN 0.965 nan 8.190 nan 0.000 0.431 116 S N 4.358 120.090 115.700 0.054 0.000 2.619 116 S HA 0.628 5.098 4.470 -0.000 0.000 0.280 116 S C -0.794 173.733 174.600 -0.121 0.000 1.150 116 S CA -0.337 57.840 58.200 -0.039 0.000 0.978 116 S CB 1.715 65.013 63.200 0.163 0.000 1.041 116 S HN 0.695 nan 8.310 nan 0.000 0.485 117 I N 3.255 123.650 120.570 -0.292 0.000 2.404 117 I HA 0.622 4.792 4.170 -0.000 0.000 0.293 117 I C -1.785 174.069 176.117 -0.438 0.000 0.992 117 I CA -1.007 60.185 61.300 -0.181 0.000 1.149 117 I CB 0.705 38.696 38.000 -0.015 0.000 1.315 117 I HN 0.523 nan 8.210 nan 0.000 0.446 118 F N 8.290 128.166 119.950 -0.123 0.000 2.482 118 F HA 0.574 5.101 4.527 -0.000 0.000 0.331 118 F C -2.147 173.471 175.800 -0.304 0.000 1.115 118 F CA -2.188 55.681 58.000 -0.218 0.000 0.955 118 F CB 1.577 40.484 39.000 -0.154 0.000 1.136 118 F HN 0.274 nan 8.300 nan 0.000 0.452 119 P HA 0.289 nan 4.420 nan 0.000 0.284 119 P C -2.747 174.459 177.300 -0.157 0.000 1.258 119 P CA -1.886 60.929 63.100 -0.475 0.000 0.824 119 P CB 0.761 31.941 31.700 -0.866 0.000 1.038 120 P HA -0.026 nan 4.420 nan 0.000 0.264 120 P C 0.282 177.530 177.300 -0.087 0.000 1.179 120 P CA 0.603 63.590 63.100 -0.189 0.000 0.763 120 P CB 0.082 31.525 31.700 -0.429 0.000 0.806 121 S N 0.974 116.634 115.700 -0.067 0.000 2.585 121 S HA 0.077 4.547 4.470 -0.000 0.000 0.273 121 S C 1.477 176.072 174.600 -0.009 0.000 1.339 121 S CA 0.020 58.203 58.200 -0.029 0.000 1.028 121 S CB 0.493 63.676 63.200 -0.028 0.000 0.906 121 S HN 0.524 nan 8.310 nan 0.000 0.528 122 S N 1.834 117.541 115.700 0.010 0.000 2.359 122 S HA -0.268 4.202 4.470 -0.000 0.000 0.223 122 S C 1.448 176.058 174.600 0.017 0.000 1.039 122 S CA 1.496 59.711 58.200 0.025 0.000 1.042 122 S CB -0.997 62.217 63.200 0.023 0.000 0.915 122 S HN 0.843 nan 8.310 nan 0.000 0.439 123 E N 1.246 121.449 120.200 0.006 0.000 2.118 123 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 123 E C 2.312 178.910 176.600 -0.004 0.000 0.992 123 E CA 1.410 57.811 56.400 0.002 0.000 0.804 123 E CB -0.261 29.438 29.700 -0.003 0.000 0.741 123 E HN 0.772 nan 8.360 nan 0.000 0.458 124 Q N 1.345 121.136 119.800 -0.015 0.000 1.993 124 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 124 Q C 2.320 178.308 176.000 -0.018 0.000 0.984 124 Q CA 1.755 57.541 55.803 -0.027 0.000 0.837 124 Q CB -0.380 28.326 28.738 -0.053 0.000 0.902 124 Q HN 0.393 nan 8.270 nan 0.000 0.423 125 L N 0.633 121.852 121.223 -0.007 0.000 2.131 125 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 125 L C 2.158 179.048 176.870 0.033 0.000 1.092 125 L CA 2.613 57.467 54.840 0.024 0.000 0.759 125 L CB -2.521 39.588 42.059 0.083 0.000 0.903 125 L HN 0.567 nan 8.230 nan 0.000 0.435 126 T N -2.321 112.249 114.554 0.027 0.000 2.788 126 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 126 T C 1.889 176.598 174.700 0.016 0.000 1.044 126 T CA 1.586 63.701 62.100 0.024 0.000 1.139 126 T CB -0.718 68.162 68.868 0.020 0.000 0.867 126 T HN 0.423 nan 8.240 nan 0.000 0.454 127 S N 0.418 116.123 115.700 0.008 0.000 2.515 127 S HA 0.357 4.827 4.470 -0.000 0.000 0.231 127 S C 1.830 176.432 174.600 0.002 0.000 0.987 127 S CA 0.743 58.944 58.200 0.003 0.000 0.936 127 S CB -0.403 62.795 63.200 -0.004 0.000 0.766 127 S HN 1.047 nan 8.310 nan 0.000 0.528 128 G N 0.346 109.150 108.800 0.007 0.000 2.352 128 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.204 128 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.204 128 G C 0.271 175.170 174.900 -0.001 0.000 1.004 128 G CA -0.350 44.754 45.100 0.008 0.000 0.648 128 G HN 0.781 nan 8.290 nan 0.000 0.491 129 G N -0.192 108.596 108.800 -0.021 0.000 2.477 129 G HA2 0.739 4.699 3.960 -0.000 0.000 0.304 129 G HA3 0.739 4.699 3.960 -0.000 0.000 0.304 129 G C -0.075 174.775 174.900 -0.083 0.000 1.175 129 G CA 0.232 45.304 45.100 -0.047 0.000 0.907 129 G HN 1.611 nan 8.290 nan 0.000 0.509 130 A N 0.661 123.398 122.820 -0.139 0.000 2.984 130 A HA 0.613 4.933 4.320 -0.000 0.000 0.320 130 A C -0.103 177.297 177.584 -0.306 0.000 1.142 130 A CA -0.450 51.410 52.037 -0.295 0.000 0.772 130 A CB 0.575 19.357 19.000 -0.364 0.000 1.195 130 A HN 0.587 nan 8.150 nan 0.000 0.459 131 S N 0.962 116.518 115.700 -0.241 0.000 2.422 131 S HA 0.485 4.955 4.470 -0.000 0.000 0.298 131 S C 0.082 174.571 174.600 -0.184 0.000 1.118 131 S CA -0.419 57.661 58.200 -0.198 0.000 1.083 131 S CB 1.180 64.297 63.200 -0.138 0.000 0.971 131 S HN 0.496 nan 8.310 nan 0.000 0.478 132 V N 4.482 124.296 119.914 -0.167 0.000 2.427 132 V HA 0.618 4.738 4.120 -0.000 0.000 0.286 132 V C 0.191 176.342 176.094 0.096 0.000 1.034 132 V CA -0.635 61.660 62.300 -0.007 0.000 0.893 132 V CB 1.400 33.273 31.823 0.083 0.000 0.982 132 V HN 0.706 nan 8.190 nan 0.000 0.452 133 V N 3.073 123.081 119.914 0.157 0.000 2.914 133 V HA 0.825 4.945 4.120 -0.000 0.000 0.314 133 V C -0.813 175.321 176.094 0.067 0.000 1.084 133 V CA -0.641 61.701 62.300 0.070 0.000 0.963 133 V CB 1.792 33.463 31.823 -0.253 0.000 1.025 133 V HN 1.011 nan 8.190 nan 0.000 0.432 134 c N 5.410 123.971 118.600 -0.065 0.000 2.481 134 c HA 0.817 5.387 4.570 -0.000 0.000 0.324 134 c C -1.108 172.851 174.090 -0.218 0.000 1.170 134 c CA -0.516 55.723 56.329 -0.150 0.000 1.361 134 c CB 0.437 42.782 42.510 -0.275 0.000 1.977 134 c HN 0.806 nan 8.230 nan 0.000 0.459 135 F N 6.580 126.613 119.950 0.137 0.000 2.415 135 F HA 0.575 5.102 4.527 0.000 0.000 0.348 135 F C 0.156 175.989 175.800 0.055 0.000 1.119 135 F CA -1.021 57.033 58.000 0.090 0.000 1.069 135 F CB 1.236 40.317 39.000 0.134 0.000 1.124 135 F HN 0.239 nan 8.300 nan 0.000 0.472 136 L N 4.640 126.007 121.223 0.241 0.000 2.313 136 L HA 0.385 4.725 4.340 -0.000 0.000 0.273 136 L C -0.533 176.534 176.870 0.327 0.000 1.028 136 L CA -0.423 54.530 54.840 0.189 0.000 0.871 136 L CB 0.174 42.266 42.059 0.054 0.000 1.242 136 L HN 0.495 nan 8.230 nan 0.000 0.434 137 N N 2.130 120.972 118.700 0.237 0.000 2.508 137 N HA 0.229 4.969 4.740 -0.000 0.000 0.285 137 N C 0.145 175.743 175.510 0.146 0.000 1.144 137 N CA -0.473 52.670 53.050 0.155 0.000 0.978 137 N CB 0.682 39.213 38.487 0.074 0.000 1.180 137 N HN 0.377 nan 8.380 nan 0.000 0.484 138 N N -0.303 118.408 118.700 0.017 0.000 2.667 138 N HA -0.222 4.518 4.740 -0.000 0.000 0.263 138 N C -1.130 174.436 175.510 0.093 0.000 1.038 138 N CA 0.527 53.574 53.050 -0.005 0.000 0.749 138 N CB -1.416 37.083 38.487 0.019 0.000 0.892 138 N HN 0.447 nan 8.380 nan 0.000 0.546 139 F N -1.603 118.421 119.950 0.122 0.000 2.585 139 F HA 0.877 5.404 4.527 0.000 0.000 0.350 139 F C -0.192 175.805 175.800 0.328 0.000 1.074 139 F CA -1.490 56.573 58.000 0.105 0.000 1.032 139 F CB 1.127 40.069 39.000 -0.097 0.000 1.330 139 F HN 0.037 nan 8.300 nan 0.000 0.495 140 Y N 0.060 120.677 120.300 0.529 0.000 2.380 140 Y HA 0.373 4.923 4.550 -0.000 0.000 0.320 140 Y C -3.070 173.125 175.900 0.491 0.000 1.272 140 Y CA -1.991 56.401 58.100 0.486 0.000 1.165 140 Y CB 1.588 40.229 38.460 0.300 0.000 1.319 140 Y HN 0.404 nan 8.280 nan 0.000 0.443 141 P HA 0.025 nan 4.420 nan 0.000 0.273 141 P C 0.478 177.715 177.300 -0.106 0.000 1.258 141 P CA 0.010 62.743 63.100 -0.611 0.000 0.802 141 P CB 0.773 32.261 31.700 -0.353 0.000 1.040 142 K N 0.761 120.996 120.400 -0.275 0.000 2.025 142 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 142 K C -0.116 176.498 176.600 0.024 0.000 1.049 142 K CA 1.510 57.593 56.287 -0.340 0.000 0.933 142 K CB -0.907 31.142 32.500 -0.751 0.000 0.714 142 K HN 0.592 nan 8.250 nan 0.000 0.438 143 D N 0.640 121.007 120.400 -0.056 0.000 2.389 143 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 143 D C -0.222 176.100 176.300 0.037 0.000 1.128 143 D CA -0.134 53.867 54.000 0.000 0.000 0.884 143 D CB 0.850 41.615 40.800 -0.059 0.000 1.194 143 D HN 0.102 nan 8.370 nan 0.000 0.441 144 I N 0.824 121.422 120.570 0.047 0.000 2.722 144 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 144 I C -1.638 174.487 176.117 0.013 0.000 1.161 144 I CA -0.835 60.428 61.300 -0.061 0.000 1.032 144 I CB 2.058 39.814 38.000 -0.406 0.000 1.244 144 I HN 0.274 nan 8.210 nan 0.000 0.421 145 N N 5.599 124.290 118.700 -0.014 0.000 2.546 145 N HA 0.462 5.202 4.740 -0.000 0.000 0.238 145 N C -1.123 174.371 175.510 -0.026 0.000 0.984 145 N CA -0.370 52.684 53.050 0.008 0.000 0.935 145 N CB 1.465 39.953 38.487 0.001 0.000 1.122 145 N HN 0.256 nan 8.380 nan 0.000 0.510 146 V N 1.767 121.674 119.914 -0.013 0.000 2.834 146 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 146 V C 0.326 176.418 176.094 -0.005 0.000 1.066 146 V CA -0.338 61.923 62.300 -0.064 0.000 1.052 146 V CB 1.232 33.016 31.823 -0.064 0.000 1.021 146 V HN 0.574 nan 8.190 nan 0.000 0.480 147 K N 2.130 122.489 120.400 -0.068 0.000 2.570 147 K HA 0.346 4.666 4.320 -0.000 0.000 0.256 147 K C -2.020 174.542 176.600 -0.062 0.000 0.939 147 K CA -0.614 55.687 56.287 0.024 0.000 0.833 147 K CB 1.532 34.036 32.500 0.008 0.000 1.318 147 K HN 0.582 nan 8.250 nan 0.000 0.433 148 W N 2.243 123.544 121.300 0.001 0.000 2.492 148 W HA 0.567 5.227 4.660 -0.000 0.000 0.373 148 W C -0.426 176.089 176.519 -0.007 0.000 1.323 148 W CA -0.404 56.946 57.345 0.009 0.000 1.406 148 W CB 1.114 30.586 29.460 0.020 0.000 1.398 148 W HN 0.286 nan 8.180 nan 0.000 0.671 149 K N 1.987 122.533 120.400 0.243 0.000 2.635 149 K HA 0.277 4.597 4.320 -0.000 0.000 0.266 149 K C -1.562 175.059 176.600 0.036 0.000 1.033 149 K CA -0.597 55.748 56.287 0.097 0.000 0.919 149 K CB 1.558 34.081 32.500 0.038 0.000 1.289 149 K HN 0.524 nan 8.250 nan 0.000 0.463 150 I N 0.733 121.283 120.570 -0.034 0.000 2.389 150 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 150 I C -0.450 175.604 176.117 -0.105 0.000 0.999 150 I CA -0.091 61.088 61.300 -0.201 0.000 1.129 150 I CB 1.311 39.070 38.000 -0.402 0.000 1.288 150 I HN 0.595 nan 8.210 nan 0.000 0.444 151 D N 4.489 124.795 120.400 -0.156 0.000 3.059 151 D HA -0.177 4.463 4.640 -0.000 0.000 0.220 151 D C 0.565 176.824 176.300 -0.068 0.000 1.169 151 D CA 1.836 55.771 54.000 -0.108 0.000 0.902 151 D CB -0.997 39.737 40.800 -0.110 0.000 1.116 151 D HN 1.275 nan 8.370 nan 0.000 0.417 152 G N -1.889 106.881 108.800 -0.050 0.000 1.732 152 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.054 152 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.054 152 G C -0.032 174.859 174.900 -0.014 0.000 0.951 152 G CA 0.204 45.286 45.100 -0.031 0.000 1.146 152 G HN 0.379 nan 8.290 nan 0.000 0.353 153 S N 1.745 117.442 115.700 -0.006 0.000 2.606 153 S HA 0.473 4.943 4.470 -0.000 0.000 0.257 153 S C 0.361 174.971 174.600 0.017 0.000 1.327 153 S CA 0.414 58.617 58.200 0.006 0.000 0.984 153 S CB 0.781 63.985 63.200 0.006 0.000 0.941 153 S HN 0.824 nan 8.310 nan 0.000 0.576 154 E N 0.093 120.312 120.200 0.031 0.000 2.349 154 E HA 0.525 4.875 4.350 -0.000 0.000 0.262 154 E C -0.461 176.167 176.600 0.047 0.000 1.088 154 E CA -0.840 55.597 56.400 0.060 0.000 0.899 154 E CB 0.504 30.247 29.700 0.071 0.000 1.044 154 E HN 0.168 nan 8.360 nan 0.000 0.420 155 R N 0.949 121.487 120.500 0.063 0.000 2.514 155 R HA 0.096 4.436 4.340 -0.000 0.000 0.301 155 R C 0.389 176.699 176.300 0.017 0.000 0.962 155 R CA -0.458 55.646 56.100 0.007 0.000 0.882 155 R CB 1.182 31.451 30.300 -0.051 0.000 1.143 155 R HN 0.779 nan 8.270 nan 0.000 0.452 156 Q N 2.065 121.864 119.800 -0.001 0.000 2.387 156 Q HA 0.041 4.381 4.340 -0.000 0.000 0.208 156 Q C -0.388 175.601 176.000 -0.018 0.000 0.935 156 Q CA 0.596 56.405 55.803 0.010 0.000 0.891 156 Q CB -0.505 28.244 28.738 0.019 0.000 1.007 156 Q HN 0.651 nan 8.270 nan 0.000 0.548 157 N N -0.453 118.226 118.700 -0.035 0.000 2.483 157 N HA 0.440 5.180 4.740 -0.000 0.000 0.269 157 N C 0.744 176.199 175.510 -0.092 0.000 1.209 157 N CA 0.316 53.338 53.050 -0.048 0.000 0.969 157 N CB 1.249 39.716 38.487 -0.034 0.000 1.173 157 N HN 0.250 nan 8.380 nan 0.000 0.475 158 G N -1.492 107.252 108.800 -0.094 0.000 2.254 158 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.225 158 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.225 158 G C -0.083 174.713 174.900 -0.173 0.000 1.003 158 G CA 0.207 45.226 45.100 -0.136 0.000 0.622 158 G HN 0.622 nan 8.290 nan 0.000 0.507 159 V N 1.680 121.496 119.914 -0.163 0.000 2.904 159 V HA 0.769 4.889 4.120 -0.000 0.000 0.305 159 V C 0.635 176.700 176.094 -0.048 0.000 1.067 159 V CA 0.196 62.405 62.300 -0.152 0.000 1.044 159 V CB 1.499 33.267 31.823 -0.092 0.000 1.050 159 V HN 1.261 nan 8.190 nan 0.000 0.475 160 L N 0.398 121.614 121.223 -0.012 0.000 2.845 160 L HA 0.554 4.894 4.340 -0.000 0.000 0.253 160 L C -0.866 176.040 176.870 0.060 0.000 0.959 160 L CA -0.501 54.361 54.840 0.037 0.000 1.001 160 L CB 0.658 42.729 42.059 0.021 0.000 1.374 160 L HN 0.560 nan 8.230 nan 0.000 0.469 161 N N 1.566 120.325 118.700 0.099 0.000 2.381 161 N HA 0.661 5.401 4.740 -0.000 0.000 0.254 161 N C -0.542 175.032 175.510 0.106 0.000 1.264 161 N CA -0.382 52.688 53.050 0.034 0.000 0.942 161 N CB 1.349 39.825 38.487 -0.018 0.000 1.190 161 N HN 0.636 nan 8.380 nan 0.000 0.495 162 S N -0.280 115.395 115.700 -0.042 0.000 2.548 162 S HA 0.375 4.845 4.470 -0.000 0.000 0.278 162 S C -1.979 172.691 174.600 0.116 0.000 1.150 162 S CA -0.686 57.624 58.200 0.184 0.000 0.907 162 S CB 0.640 63.923 63.200 0.138 0.000 1.108 162 S HN 0.507 nan 8.310 nan 0.000 0.459 163 W N 1.933 123.313 121.300 0.133 0.000 2.850 163 W HA 0.541 5.201 4.660 -0.000 0.000 0.349 163 W C -0.113 176.481 176.519 0.127 0.000 1.133 163 W CA -0.749 56.684 57.345 0.148 0.000 1.117 163 W CB 1.872 31.422 29.460 0.150 0.000 1.442 163 W HN 0.764 nan 8.180 nan 0.000 0.575 164 T N -1.495 113.291 114.554 0.387 0.000 2.912 164 T HA 0.314 4.664 4.350 -0.000 0.000 0.288 164 T C -0.819 174.054 174.700 0.289 0.000 1.030 164 T CA -0.647 61.597 62.100 0.240 0.000 1.020 164 T CB 2.522 71.466 68.868 0.127 0.000 1.056 164 T HN 0.210 nan 8.240 nan 0.000 0.480 165 D N 0.290 120.802 120.400 0.187 0.000 2.354 165 D HA 0.156 4.796 4.640 -0.000 0.000 0.247 165 D C 0.146 176.434 176.300 -0.019 0.000 1.138 165 D CA -0.263 53.837 54.000 0.166 0.000 0.958 165 D CB 0.631 41.500 40.800 0.114 0.000 1.144 165 D HN 0.514 nan 8.370 nan 0.000 0.458 166 Q N 1.362 120.994 119.800 -0.280 0.000 2.859 166 Q HA -0.130 4.210 4.340 -0.000 0.000 0.364 166 Q C -0.745 175.124 176.000 -0.220 0.000 1.067 166 Q CA 0.605 56.107 55.803 -0.500 0.000 1.162 166 Q CB 0.164 28.643 28.738 -0.432 0.000 1.023 166 Q HN 0.407 nan 8.270 nan 0.000 0.415 167 D N 0.972 121.253 120.400 -0.198 0.000 2.450 167 D HA -0.036 4.604 4.640 -0.000 0.000 0.247 167 D C 0.922 177.168 176.300 -0.091 0.000 1.162 167 D CA 0.427 54.363 54.000 -0.106 0.000 0.879 167 D CB 0.807 41.552 40.800 -0.092 0.000 1.163 167 D HN 0.469 nan 8.370 nan 0.000 0.472 168 S N 3.640 119.308 115.700 -0.052 0.000 2.474 168 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 168 S C 1.474 176.057 174.600 -0.030 0.000 0.997 168 S CA 0.475 58.656 58.200 -0.032 0.000 0.949 168 S CB -0.038 63.158 63.200 -0.006 0.000 0.766 168 S HN 0.407 nan 8.310 nan 0.000 0.517 169 K N 1.249 121.627 120.400 -0.036 0.000 2.352 169 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 169 K C 0.232 176.808 176.600 -0.041 0.000 1.038 169 K CA 1.153 57.421 56.287 -0.031 0.000 1.023 169 K CB 0.269 32.755 32.500 -0.023 0.000 0.840 169 K HN 0.771 nan 8.250 nan 0.000 0.519 170 D N -2.784 117.581 120.400 -0.058 0.000 2.567 170 D HA 0.064 4.704 4.640 -0.000 0.000 0.268 170 D C -0.316 175.923 176.300 -0.102 0.000 1.448 170 D CA -0.164 53.796 54.000 -0.066 0.000 0.811 170 D CB 0.157 40.928 40.800 -0.049 0.000 1.192 170 D HN -0.204 nan 8.370 nan 0.000 0.488 171 S N -0.823 114.804 115.700 -0.122 0.000 3.587 171 S HA -0.183 4.287 4.470 -0.000 0.000 0.337 171 S C 0.235 174.705 174.600 -0.218 0.000 1.119 171 S CA 1.178 59.268 58.200 -0.182 0.000 0.976 171 S CB -1.959 61.124 63.200 -0.195 0.000 0.922 171 S HN 0.658 nan 8.310 nan 0.000 0.503 172 T N 0.094 114.553 114.554 -0.158 0.000 2.895 172 T HA 0.650 5.000 4.350 -0.000 0.000 0.283 172 T C -0.102 174.502 174.700 -0.161 0.000 1.014 172 T CA -0.375 61.673 62.100 -0.087 0.000 1.037 172 T CB 0.483 69.330 68.868 -0.035 0.000 1.006 172 T HN 0.211 nan 8.240 nan 0.000 0.468 173 Y N 1.053 121.236 120.300 -0.194 0.000 2.344 173 Y HA 0.609 5.159 4.550 0.000 0.000 0.330 173 Y C 1.019 176.482 175.900 -0.729 0.000 1.330 173 Y CA -0.287 57.594 58.100 -0.365 0.000 1.479 173 Y CB 1.263 39.522 38.460 -0.335 0.000 1.428 173 Y HN 0.543 nan 8.280 nan 0.000 0.544 174 S N 0.742 116.241 115.700 -0.336 0.000 2.552 174 S HA 0.665 5.135 4.470 -0.000 0.000 0.272 174 S C -1.402 173.206 174.600 0.013 0.000 1.150 174 S CA -1.012 57.050 58.200 -0.231 0.000 0.849 174 S CB 1.870 65.024 63.200 -0.077 0.000 1.113 174 S HN 0.599 nan 8.310 nan 0.000 0.458 175 M N 0.409 120.071 119.600 0.103 0.000 2.465 175 M HA 0.794 5.274 4.480 -0.000 0.000 0.284 175 M C -1.289 175.006 176.300 -0.007 0.000 1.212 175 M CA -0.400 54.816 55.300 -0.140 0.000 0.910 175 M CB 2.119 34.312 32.600 -0.677 0.000 1.725 175 M HN 0.508 nan 8.290 nan 0.000 0.477 176 S N 1.414 117.089 115.700 -0.042 0.000 2.537 176 S HA 0.798 5.268 4.470 -0.000 0.000 0.301 176 S C -1.196 173.364 174.600 -0.065 0.000 1.092 176 S CA -0.406 57.840 58.200 0.076 0.000 1.048 176 S CB 1.775 65.096 63.200 0.200 0.000 1.053 176 S HN 0.864 nan 8.310 nan 0.000 0.501 177 S N 2.670 118.361 115.700 -0.014 0.000 2.672 177 S HA 0.660 5.130 4.470 -0.000 0.000 0.291 177 S C -1.197 173.541 174.600 0.229 0.000 1.145 177 S CA -0.501 57.768 58.200 0.114 0.000 1.013 177 S CB 0.982 64.296 63.200 0.189 0.000 1.017 177 S HN 0.818 nan 8.310 nan 0.000 0.487 178 T N 4.731 119.353 114.554 0.113 0.000 2.841 178 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 178 T C -0.974 173.601 174.700 -0.208 0.000 1.000 178 T CA -0.557 61.541 62.100 -0.003 0.000 0.977 178 T CB 1.434 70.273 68.868 -0.049 0.000 0.979 178 T HN 0.542 nan 8.240 nan 0.000 0.446 179 L N 2.297 123.244 121.223 -0.461 0.000 2.346 179 L HA 0.737 5.077 4.340 -0.000 0.000 0.276 179 L C -0.641 176.011 176.870 -0.364 0.000 1.006 179 L CA -0.013 54.452 54.840 -0.625 0.000 0.817 179 L CB 2.150 43.463 42.059 -1.244 0.000 1.272 179 L HN 0.683 nan 8.230 nan 0.000 0.421 180 T N 5.606 120.004 114.554 -0.262 0.000 2.847 180 T HA 0.556 4.906 4.350 -0.000 0.000 0.291 180 T C -0.671 173.941 174.700 -0.146 0.000 0.998 180 T CA -0.399 61.592 62.100 -0.182 0.000 0.967 180 T CB 0.861 69.652 68.868 -0.128 0.000 0.954 180 T HN 0.260 nan 8.240 nan 0.000 0.441 181 L N 2.665 123.810 121.223 -0.129 0.000 2.299 181 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 181 L C 0.920 177.762 176.870 -0.046 0.000 1.012 181 L CA -0.802 53.996 54.840 -0.070 0.000 0.816 181 L CB 1.682 43.732 42.059 -0.015 0.000 1.355 181 L HN 0.691 nan 8.230 nan 0.000 0.457 182 T N -2.918 111.636 114.554 0.000 0.000 2.895 182 T HA 0.257 4.607 4.350 -0.000 0.000 0.283 182 T C 0.870 175.615 174.700 0.074 0.000 1.014 182 T CA -0.743 61.366 62.100 0.016 0.000 1.037 182 T CB 2.002 70.879 68.868 0.016 0.000 1.006 182 T HN 0.629 nan 8.240 nan 0.000 0.468 183 K N 1.064 121.512 120.400 0.079 0.000 2.163 183 K HA -0.315 4.005 4.320 -0.000 0.000 0.210 183 K C 1.186 177.889 176.600 0.172 0.000 1.048 183 K CA 2.328 58.708 56.287 0.155 0.000 0.928 183 K CB -0.331 32.234 32.500 0.110 0.000 0.716 183 K HN 0.646 nan 8.250 nan 0.000 0.459 184 D N 0.352 120.818 120.400 0.110 0.000 2.081 184 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 184 D C 1.722 178.097 176.300 0.124 0.000 0.986 184 D CA 1.745 55.802 54.000 0.095 0.000 0.837 184 D CB -0.213 40.625 40.800 0.063 0.000 0.985 184 D HN 0.351 nan 8.370 nan 0.000 0.448 185 E N -0.796 119.471 120.200 0.112 0.000 2.147 185 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 185 E C 2.010 178.731 176.600 0.202 0.000 1.005 185 E CA 0.990 57.458 56.400 0.113 0.000 0.810 185 E CB -0.261 29.456 29.700 0.029 0.000 0.736 185 E HN 0.387 nan 8.360 nan 0.000 0.460 186 Y N 1.691 122.045 120.300 0.090 0.000 2.163 186 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 186 Y C 1.840 177.864 175.900 0.206 0.000 1.136 186 Y CA 1.651 59.847 58.100 0.160 0.000 1.147 186 Y CB -0.066 38.446 38.460 0.086 0.000 0.987 186 Y HN -0.103 nan 8.280 nan 0.000 0.509 187 E N -0.264 119.946 120.200 0.017 0.000 2.478 187 E HA -0.057 4.293 4.350 -0.000 0.000 0.198 187 E C 1.778 178.380 176.600 0.004 0.000 1.046 187 E CA 0.426 56.780 56.400 -0.077 0.000 0.870 187 E CB -0.026 29.662 29.700 -0.020 0.000 0.818 187 E HN 0.424 nan 8.360 nan 0.000 0.527 188 R N -0.617 119.953 120.500 0.116 0.000 2.300 188 R HA 0.138 4.478 4.340 -0.000 0.000 0.199 188 R C 0.094 176.388 176.300 -0.010 0.000 0.920 188 R CA 0.288 56.444 56.100 0.094 0.000 1.046 188 R CB 0.350 30.763 30.300 0.189 0.000 0.984 188 R HN 0.195 nan 8.270 nan 0.000 0.493 189 H N -0.847 118.212 119.070 -0.017 0.000 2.637 189 H HA 0.188 4.744 4.556 -0.000 0.000 0.363 189 H C 0.039 175.374 175.328 0.012 0.000 1.131 189 H CA -0.628 55.392 56.048 -0.046 0.000 1.183 189 H CB 2.305 31.993 29.762 -0.123 0.000 1.637 189 H HN -0.026 nan 8.280 nan 0.000 0.531 190 N N 1.149 119.864 118.700 0.025 0.000 2.591 190 N HA -0.079 4.661 4.740 -0.000 0.000 0.200 190 N C 0.337 175.891 175.510 0.074 0.000 1.040 190 N CA 0.279 53.357 53.050 0.048 0.000 0.911 190 N CB 0.722 39.198 38.487 -0.017 0.000 1.259 190 N HN 0.390 nan 8.380 nan 0.000 0.438 191 S N -0.015 115.657 115.700 -0.046 0.000 2.499 191 S HA 0.386 4.856 4.470 -0.000 0.000 0.279 191 S C -1.478 173.008 174.600 -0.190 0.000 1.219 191 S CA -0.437 57.721 58.200 -0.070 0.000 1.062 191 S CB 0.113 63.269 63.200 -0.074 0.000 0.978 191 S HN 0.185 nan 8.310 nan 0.000 0.489 192 Y N 2.100 122.237 120.300 -0.271 0.000 2.373 192 Y HA 0.409 4.959 4.550 -0.000 0.000 0.336 192 Y C 0.323 176.178 175.900 -0.074 0.000 0.979 192 Y CA -0.712 57.295 58.100 -0.155 0.000 1.080 192 Y CB 2.307 40.608 38.460 -0.266 0.000 1.190 192 Y HN 0.539 nan 8.280 nan 0.000 0.446 193 T N 2.189 116.826 114.554 0.139 0.000 2.824 193 T HA 0.307 4.657 4.350 -0.000 0.000 0.282 193 T C -1.068 173.570 174.700 -0.103 0.000 0.993 193 T CA -0.532 61.587 62.100 0.032 0.000 0.967 193 T CB 1.189 70.055 68.868 -0.004 0.000 0.960 193 T HN 0.737 nan 8.240 nan 0.000 0.441 194 c N 3.862 122.315 118.600 -0.246 0.000 2.255 194 c HA 0.459 5.029 4.570 -0.000 0.000 0.326 194 c C 0.127 174.018 174.090 -0.331 0.000 1.258 194 c CA -0.501 55.500 56.329 -0.547 0.000 1.676 194 c CB -0.688 41.502 42.510 -0.533 0.000 2.314 194 c HN 0.805 nan 8.230 nan 0.000 0.509 195 E N 4.200 124.199 120.200 -0.335 0.000 2.173 195 E HA 0.330 4.680 4.350 -0.000 0.000 0.249 195 E C -0.359 176.142 176.600 -0.165 0.000 0.923 195 E CA -0.008 56.280 56.400 -0.187 0.000 0.754 195 E CB 1.369 30.998 29.700 -0.118 0.000 1.177 195 E HN 0.835 nan 8.360 nan 0.000 0.430 196 A N 3.423 126.152 122.820 -0.151 0.000 2.671 196 A HA 0.238 4.558 4.320 -0.000 0.000 0.306 196 A C 0.348 177.885 177.584 -0.077 0.000 1.473 196 A CA -0.290 51.665 52.037 -0.137 0.000 1.155 196 A CB -0.318 18.584 19.000 -0.163 0.000 1.123 196 A HN 0.278 nan 8.150 nan 0.000 0.545 197 T N 3.435 117.957 114.554 -0.053 0.000 2.832 197 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 197 T C -0.232 174.486 174.700 0.030 0.000 0.968 197 T CA 0.277 62.367 62.100 -0.016 0.000 1.107 197 T CB 0.181 69.037 68.868 -0.020 0.000 0.916 197 T HN 0.736 nan 8.240 nan 0.000 0.517 198 H N 1.997 121.014 119.070 -0.088 0.000 3.151 198 H HA 0.131 4.687 4.556 -0.000 0.000 0.333 198 H C 0.644 175.937 175.328 -0.059 0.000 1.093 198 H CA -0.618 55.371 56.048 -0.098 0.000 1.342 198 H CB 0.997 30.663 29.762 -0.160 0.000 1.983 198 H HN 0.574 nan 8.280 nan 0.000 0.503 199 K N 1.550 121.535 120.400 -0.692 0.000 2.285 199 K HA -0.269 4.051 4.320 -0.000 0.000 0.214 199 K C 1.207 177.622 176.600 -0.309 0.000 1.015 199 K CA 2.412 58.368 56.287 -0.553 0.000 0.930 199 K CB -0.756 31.383 32.500 -0.600 0.000 0.887 199 K HN 0.440 nan 8.250 nan 0.000 0.486 200 T N 1.187 115.600 114.554 -0.235 0.000 3.380 200 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 200 T C -0.521 174.242 174.700 0.104 0.000 1.082 200 T CA 0.160 62.309 62.100 0.082 0.000 0.968 200 T CB -0.315 68.716 68.868 0.271 0.000 1.027 200 T HN 0.421 nan 8.240 nan 0.000 0.575 201 S N -1.137 114.602 115.700 0.065 0.000 2.590 201 S HA 0.199 4.669 4.470 -0.000 0.000 0.286 201 S C 0.662 175.274 174.600 0.020 0.000 1.147 201 S CA -0.888 57.343 58.200 0.052 0.000 0.963 201 S CB 1.030 64.274 63.200 0.072 0.000 1.124 201 S HN 0.124 nan 8.310 nan 0.000 0.458 202 T N 1.043 115.601 114.554 0.007 0.000 2.929 202 T HA 0.044 4.394 4.350 -0.000 0.000 0.271 202 T C 0.674 175.373 174.700 -0.002 0.000 1.085 202 T CA 0.911 63.008 62.100 -0.005 0.000 1.125 202 T CB -0.110 68.754 68.868 -0.005 0.000 0.874 202 T HN 0.585 nan 8.240 nan 0.000 0.494 203 S N 2.178 117.882 115.700 0.006 0.000 2.478 203 S HA 0.441 4.911 4.470 -0.000 0.000 0.312 203 S C -2.448 172.157 174.600 0.008 0.000 1.094 203 S CA -1.377 56.825 58.200 0.004 0.000 1.081 203 S CB 1.544 64.746 63.200 0.002 0.000 1.007 203 S HN 0.174 nan 8.310 nan 0.000 0.475 204 P HA 0.094 nan 4.420 nan 0.000 0.266 204 P C -0.735 176.555 177.300 -0.016 0.000 1.193 204 P CA -0.210 62.885 63.100 -0.008 0.000 0.770 204 P CB 0.321 32.008 31.700 -0.021 0.000 0.836 205 I N 2.168 122.721 120.570 -0.029 0.000 2.365 205 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 205 I C 0.354 176.438 176.117 -0.055 0.000 1.004 205 I CA -0.635 60.644 61.300 -0.036 0.000 1.311 205 I CB 1.050 39.024 38.000 -0.043 0.000 1.401 205 I HN 0.041 nan 8.210 nan 0.000 0.491 206 V N 6.726 126.612 119.914 -0.046 0.000 2.407 206 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 206 V C -0.064 176.001 176.094 -0.048 0.000 1.018 206 V CA -0.746 61.520 62.300 -0.056 0.000 0.842 206 V CB 1.968 33.768 31.823 -0.039 0.000 0.996 206 V HN 0.593 nan 8.190 nan 0.000 0.426 207 K N 2.397 122.757 120.400 -0.066 0.000 2.259 207 K HA 0.872 5.192 4.320 -0.000 0.000 0.252 207 K C -0.560 176.034 176.600 -0.009 0.000 0.936 207 K CA -0.118 56.144 56.287 -0.042 0.000 0.810 207 K CB 2.067 34.527 32.500 -0.067 0.000 1.143 207 K HN 0.726 nan 8.250 nan 0.000 0.427 208 S N 1.335 117.067 115.700 0.053 0.000 2.656 208 S HA 0.817 5.287 4.470 -0.000 0.000 0.273 208 S C -1.861 172.891 174.600 0.254 0.000 1.168 208 S CA -0.709 57.566 58.200 0.124 0.000 0.817 208 S CB 0.719 63.951 63.200 0.053 0.000 1.146 208 S HN 0.510 nan 8.310 nan 0.000 0.475 209 F N 0.136 120.128 119.950 0.069 0.000 2.770 209 F HA 0.720 5.247 4.527 0.000 0.000 0.313 209 F C -2.078 173.809 175.800 0.145 0.000 1.154 209 F CA -0.925 57.116 58.000 0.069 0.000 0.923 209 F CB 0.889 39.907 39.000 0.030 0.000 1.301 209 F HN 0.542 nan 8.300 nan 0.000 0.449 210 N N 0.823 119.502 118.700 -0.035 0.000 2.277 210 N HA 0.337 5.077 4.740 -0.000 0.000 0.286 210 N C -1.530 174.045 175.510 0.108 0.000 1.140 210 N CA -1.012 51.984 53.050 -0.090 0.000 0.799 210 N CB 2.040 40.517 38.487 -0.016 0.000 1.596 210 N HN 0.845 nan 8.380 nan 0.000 0.473 211 R N 0.873 121.423 120.500 0.083 0.000 2.955 211 R HA -0.094 4.246 4.340 -0.000 0.000 0.334 211 R C 0.062 176.423 176.300 0.102 0.000 0.778 211 R CA 0.734 56.902 56.100 0.115 0.000 1.110 211 R CB -0.404 29.895 30.300 -0.003 0.000 0.889 211 R HN 0.659 nan 8.270 nan 0.000 0.396 212 N N 0.970 119.755 118.700 0.142 0.000 3.178 212 N HA 0.263 5.003 4.740 -0.000 0.000 0.352 212 N C -1.124 174.432 175.510 0.077 0.000 1.423 212 N CA -0.712 52.397 53.050 0.099 0.000 0.698 212 N CB 1.109 39.665 38.487 0.114 0.000 1.400 212 N HN 0.296 nan 8.380 nan 0.000 0.586 213 E N 0.230 120.465 120.200 0.059 0.000 2.539 213 E HA 0.315 4.665 4.350 -0.000 0.000 0.332 213 E C -1.921 174.699 176.600 0.034 0.000 0.910 213 E CA -0.316 56.111 56.400 0.045 0.000 0.785 213 E CB 0.441 30.163 29.700 0.036 0.000 1.406 213 E HN 0.536 nan 8.360 nan 0.000 0.391 214 C N 0.000 119.317 119.300 0.029 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.030 59.018 0.019 0.000 1.963 214 C CB 0.000 27.747 27.740 0.012 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568