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 2vdo_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG 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 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 1.233 121.799 120.570 -0.007 0.000 2.396 2 I HA 0.144 4.314 4.170 -0.000 0.000 0.289 2 I C 0.059 176.164 176.117 -0.019 0.000 1.056 2 I CA -0.556 60.728 61.300 -0.026 0.000 1.365 2 I CB 0.567 38.533 38.000 -0.056 0.000 1.407 2 I HN 0.156 nan 8.210 nan 0.000 0.509 3 L N 8.707 129.926 121.223 -0.008 0.000 2.290 3 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 3 L C -0.297 176.575 176.870 0.003 0.000 1.078 3 L CA 0.151 55.000 54.840 0.015 0.000 0.815 3 L CB 0.674 42.757 42.059 0.039 0.000 1.162 3 L HN 0.460 nan 8.230 nan 0.000 0.435 4 M N 4.673 124.281 119.600 0.015 0.000 2.066 4 M HA 0.313 4.793 4.480 -0.000 0.000 0.340 4 M C -0.420 175.925 176.300 0.073 0.000 1.053 4 M CA -0.145 55.162 55.300 0.012 0.000 0.983 4 M CB 0.789 33.372 32.600 -0.028 0.000 1.520 4 M HN 0.513 nan 8.290 nan 0.000 0.428 5 T N 3.342 117.963 114.554 0.110 0.000 2.743 5 T HA 0.382 4.732 4.350 -0.000 0.000 0.292 5 T C -0.042 174.747 174.700 0.148 0.000 0.972 5 T CA -0.426 61.756 62.100 0.136 0.000 0.967 5 T CB 1.343 70.311 68.868 0.165 0.000 0.926 5 T HN 0.536 nan 8.240 nan 0.000 0.459 6 Q N 2.067 121.949 119.800 0.136 0.000 2.245 6 Q HA 0.637 4.977 4.340 -0.000 0.000 0.256 6 Q C -1.026 175.051 176.000 0.129 0.000 0.942 6 Q CA -0.510 55.389 55.803 0.159 0.000 0.896 6 Q CB 0.980 29.819 28.738 0.169 0.000 1.272 6 Q HN 0.636 nan 8.270 nan 0.000 0.442 7 S N 3.795 119.576 115.700 0.134 0.000 2.540 7 S HA 0.583 5.053 4.470 -0.000 0.000 0.275 7 S C -2.656 171.989 174.600 0.075 0.000 1.123 7 S CA -0.998 57.255 58.200 0.087 0.000 0.907 7 S CB 1.933 65.174 63.200 0.067 0.000 1.081 7 S HN 0.570 nan 8.310 nan 0.000 0.476 8 P HA 0.260 nan 4.420 nan 0.000 0.277 8 P C 0.551 177.879 177.300 0.047 0.000 1.271 8 P CA -0.507 62.618 63.100 0.041 0.000 0.795 8 P CB 0.531 32.248 31.700 0.028 0.000 1.101 9 S N -1.328 114.394 115.700 0.036 0.000 2.461 9 S HA 0.062 4.532 4.470 -0.000 0.000 0.228 9 S C 0.781 175.400 174.600 0.032 0.000 1.005 9 S CA 0.485 58.704 58.200 0.032 0.000 0.942 9 S CB -0.733 62.481 63.200 0.023 0.000 0.776 9 S HN 0.730 nan 8.310 nan 0.000 0.514 10 S N 0.675 116.396 115.700 0.035 0.000 2.547 10 S HA 0.718 5.188 4.470 -0.000 0.000 0.270 10 S C -0.929 173.706 174.600 0.057 0.000 1.150 10 S CA -1.141 57.090 58.200 0.053 0.000 0.850 10 S CB 1.549 64.776 63.200 0.045 0.000 1.118 10 S HN 0.631 nan 8.310 nan 0.000 0.461 11 M N 0.263 119.914 119.600 0.085 0.000 2.433 11 M HA 0.708 5.188 4.480 -0.000 0.000 0.290 11 M C -1.522 174.864 176.300 0.144 0.000 1.173 11 M CA -0.619 54.734 55.300 0.088 0.000 0.905 11 M CB 2.287 34.922 32.600 0.058 0.000 1.692 11 M HN 0.413 nan 8.290 nan 0.000 0.462 12 S N 2.680 118.471 115.700 0.151 0.000 2.420 12 S HA 0.719 5.189 4.470 -0.000 0.000 0.313 12 S C -0.175 174.540 174.600 0.192 0.000 1.079 12 S CA -0.678 57.651 58.200 0.215 0.000 1.104 12 S CB 0.927 64.276 63.200 0.249 0.000 0.969 12 S HN 0.639 nan 8.310 nan 0.000 0.471 13 V N 0.909 120.975 119.914 0.253 0.000 3.167 13 V HA 0.870 4.990 4.120 -0.000 0.000 0.310 13 V C -0.332 175.943 176.094 0.301 0.000 1.207 13 V CA -0.940 61.488 62.300 0.214 0.000 1.059 13 V CB 1.818 33.721 31.823 0.133 0.000 1.079 13 V HN 0.608 nan 8.190 nan 0.000 0.446 14 S N 0.449 116.281 115.700 0.220 0.000 2.638 14 S HA 0.744 5.213 4.470 -0.000 0.000 0.302 14 S C -0.489 174.253 174.600 0.235 0.000 1.096 14 S CA -0.802 57.526 58.200 0.213 0.000 0.953 14 S CB 1.562 64.817 63.200 0.092 0.000 1.107 14 S HN 0.775 nan 8.310 nan 0.000 0.503 15 L N 1.896 123.255 121.223 0.227 0.000 2.525 15 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 15 L C 1.531 178.436 176.870 0.059 0.000 1.218 15 L CA 0.928 55.863 54.840 0.159 0.000 0.878 15 L CB -0.324 41.810 42.059 0.126 0.000 1.127 15 L HN 1.152 nan 8.230 nan 0.000 0.492 16 G N 1.482 110.289 108.800 0.012 0.000 2.199 16 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 16 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 16 G C 0.127 175.003 174.900 -0.040 0.000 0.982 16 G CA -0.097 44.992 45.100 -0.020 0.000 0.632 16 G HN 0.620 nan 8.290 nan 0.000 0.529 17 D N 0.909 121.287 120.400 -0.038 0.000 2.368 17 D HA 0.512 5.152 4.640 -0.000 0.000 0.240 17 D C 0.517 176.756 176.300 -0.102 0.000 1.169 17 D CA 0.748 54.716 54.000 -0.054 0.000 0.906 17 D CB 0.806 41.585 40.800 -0.034 0.000 1.187 17 D HN 0.076 nan 8.370 nan 0.000 0.435 18 T N 0.561 115.055 114.554 -0.099 0.000 2.771 18 T HA 0.540 4.890 4.350 -0.000 0.000 0.281 18 T C -0.253 174.370 174.700 -0.128 0.000 0.982 18 T CA -0.685 61.337 62.100 -0.131 0.000 0.978 18 T CB 0.930 69.732 68.868 -0.109 0.000 0.930 18 T HN 0.243 nan 8.240 nan 0.000 0.447 19 V N 0.714 120.525 119.914 -0.171 0.000 3.007 19 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 19 V C -0.627 175.353 176.094 -0.190 0.000 1.120 19 V CA -0.760 61.445 62.300 -0.158 0.000 0.980 19 V CB 2.399 34.125 31.823 -0.162 0.000 1.033 19 V HN 0.736 nan 8.190 nan 0.000 0.429 20 S N 3.164 118.771 115.700 -0.155 0.000 2.521 20 S HA 0.786 5.256 4.470 -0.000 0.000 0.295 20 S C -0.613 173.899 174.600 -0.148 0.000 1.098 20 S CA -0.500 57.597 58.200 -0.172 0.000 0.999 20 S CB 1.425 64.550 63.200 -0.125 0.000 1.034 20 S HN 0.739 nan 8.310 nan 0.000 0.483 21 I N 2.769 123.217 120.570 -0.203 0.000 2.404 21 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 21 I C 0.463 176.576 176.117 -0.007 0.000 0.992 21 I CA -0.458 60.779 61.300 -0.104 0.000 1.149 21 I CB 1.988 39.901 38.000 -0.146 0.000 1.315 21 I HN 0.627 nan 8.210 nan 0.000 0.446 22 T N 2.021 116.654 114.554 0.132 0.000 2.925 22 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 22 T C -0.726 174.191 174.700 0.362 0.000 1.021 22 T CA -0.728 61.510 62.100 0.230 0.000 1.042 22 T CB 1.796 70.745 68.868 0.135 0.000 1.037 22 T HN 0.658 nan 8.240 nan 0.000 0.481 23 c N 2.773 121.616 118.600 0.406 0.000 2.431 23 c HA 0.698 5.268 4.570 -0.000 0.000 0.321 23 c C -0.986 173.263 174.090 0.265 0.000 1.202 23 c CA -0.557 55.949 56.329 0.296 0.000 1.398 23 c CB -0.189 42.418 42.510 0.162 0.000 2.047 23 c HN 1.199 nan 8.230 nan 0.000 0.465 24 H N 3.715 122.852 119.070 0.112 0.000 2.539 24 H HA 0.696 5.252 4.556 -0.000 0.000 0.332 24 H C -0.066 175.298 175.328 0.060 0.000 1.031 24 H CA 0.330 56.426 56.048 0.080 0.000 1.206 24 H CB 1.424 31.216 29.762 0.051 0.000 1.446 24 H HN 0.949 nan 8.280 nan 0.000 0.496 25 A N 2.889 125.464 122.820 -0.408 0.000 2.302 25 A HA 0.323 4.643 4.320 -0.000 0.000 0.285 25 A C 1.199 178.496 177.584 -0.479 0.000 1.105 25 A CA -0.057 51.792 52.037 -0.314 0.000 0.816 25 A CB 0.311 19.212 19.000 -0.165 0.000 1.067 25 A HN 0.960 nan 8.150 nan 0.000 0.489 26 S N 0.038 115.617 115.700 -0.201 0.000 2.561 26 S HA 0.082 4.552 4.470 -0.000 0.000 0.225 26 S C 0.528 175.080 174.600 -0.080 0.000 0.977 26 S CA 0.764 58.907 58.200 -0.096 0.000 0.926 26 S CB -0.498 62.695 63.200 -0.013 0.000 0.769 26 S HN 0.920 nan 8.310 nan 0.000 0.533 27 Q N -0.932 118.805 119.800 -0.104 0.000 2.648 27 Q HA 0.610 4.950 4.340 -0.000 0.000 0.300 27 Q C -0.264 175.695 176.000 -0.069 0.000 0.954 27 Q CA -1.115 54.647 55.803 -0.067 0.000 0.757 27 Q CB 0.513 29.230 28.738 -0.036 0.000 1.482 27 Q HN 0.106 nan 8.270 nan 0.000 0.437 28 G N 1.037 109.814 108.800 -0.038 0.000 2.305 28 G HA2 0.335 4.295 3.960 -0.000 0.000 0.243 28 G HA3 0.335 4.295 3.960 -0.000 0.000 0.243 28 G C 0.478 175.368 174.900 -0.016 0.000 1.288 28 G CA -0.160 44.932 45.100 -0.014 0.000 0.901 28 G HN 0.699 nan 8.290 nan 0.000 0.516 29 I N 0.070 120.643 120.570 0.005 0.000 4.050 29 I HA 0.225 4.395 4.170 -0.000 0.000 0.327 29 I C 1.042 177.121 176.117 -0.062 0.000 1.473 29 I CA 0.136 61.395 61.300 -0.067 0.000 1.124 29 I CB 0.184 38.078 38.000 -0.178 0.000 1.129 29 I HN 0.545 nan 8.210 nan 0.000 0.428 30 S N 0.379 116.096 115.700 0.028 0.000 3.317 30 S HA -0.301 4.169 4.470 -0.000 0.000 0.358 30 S C 0.684 175.244 174.600 -0.066 0.000 0.945 30 S CA 0.620 58.837 58.200 0.029 0.000 1.279 30 S CB -2.498 60.724 63.200 0.035 0.000 0.905 30 S HN 0.952 nan 8.310 nan 0.000 0.507 31 S N -1.095 114.534 115.700 -0.118 0.000 3.127 31 S HA -0.200 4.270 4.470 -0.000 0.000 0.281 31 S C 0.242 174.506 174.600 -0.561 0.000 1.293 31 S CA 0.981 58.920 58.200 -0.434 0.000 1.156 31 S CB -1.541 61.289 63.200 -0.616 0.000 1.389 31 S HN 0.946 nan 8.310 nan 0.000 0.672 32 N N 1.305 119.739 118.700 -0.444 0.000 3.178 32 N HA 0.405 5.145 4.740 -0.000 0.000 0.300 32 N C -0.437 174.390 175.510 -1.139 0.000 1.242 32 N CA 0.345 53.019 53.050 -0.627 0.000 1.192 32 N CB 0.096 38.331 38.487 -0.421 0.000 1.463 32 N HN 0.663 nan 8.380 nan 0.000 0.539 33 I N -0.708 119.287 120.570 -0.958 0.000 2.619 33 I HA 0.528 4.698 4.170 -0.000 0.000 0.292 33 I C -0.461 175.386 176.117 -0.449 0.000 1.100 33 I CA -0.800 59.994 61.300 -0.844 0.000 1.043 33 I CB 1.915 39.347 38.000 -0.947 0.000 1.239 33 I HN 0.147 nan 8.210 nan 0.000 0.420 34 G N 5.086 113.707 108.800 -0.299 0.000 2.453 34 G HA2 0.568 4.528 3.960 -0.000 0.000 0.323 34 G HA3 0.568 4.528 3.960 -0.000 0.000 0.323 34 G C -2.334 172.433 174.900 -0.221 0.000 1.198 34 G CA -0.488 44.600 45.100 -0.020 0.000 0.959 34 G HN 0.615 nan 8.290 nan 0.000 0.482 35 W N 0.420 121.804 121.300 0.140 0.000 2.632 35 W HA 0.685 5.345 4.660 -0.000 0.000 0.328 35 W C -0.428 176.222 176.519 0.219 0.000 1.044 35 W CA -0.660 56.793 57.345 0.180 0.000 1.225 35 W CB 2.187 31.738 29.460 0.152 0.000 1.396 35 W HN 0.181 nan 8.180 nan 0.000 0.499 36 L N 2.272 123.829 121.223 0.557 0.000 2.370 36 L HA 0.529 4.868 4.340 -0.000 0.000 0.266 36 L C -0.398 176.766 176.870 0.489 0.000 1.002 36 L CA -1.128 53.996 54.840 0.474 0.000 0.818 36 L CB 2.207 44.558 42.059 0.486 0.000 1.325 36 L HN 0.364 nan 8.230 nan 0.000 0.418 37 Q N 2.461 122.435 119.800 0.290 0.000 2.353 37 Q HA 0.422 4.762 4.340 -0.000 0.000 0.268 37 Q C -1.489 174.448 176.000 -0.105 0.000 1.045 37 Q CA -0.641 55.150 55.803 -0.021 0.000 0.811 37 Q CB 2.441 31.111 28.738 -0.114 0.000 1.305 37 Q HN 0.614 nan 8.270 nan 0.000 0.447 38 Q N 3.689 123.322 119.800 -0.279 0.000 2.347 38 Q HA 0.334 4.674 4.340 -0.000 0.000 0.265 38 Q C -1.311 174.519 176.000 -0.284 0.000 1.024 38 Q CA -0.506 55.036 55.803 -0.435 0.000 0.731 38 Q CB 1.287 29.555 28.738 -0.784 0.000 1.245 38 Q HN 0.495 nan 8.270 nan 0.000 0.472 39 K N 3.578 123.855 120.400 -0.206 0.000 2.219 39 K HA 0.287 4.607 4.320 -0.000 0.000 0.258 39 K C -2.372 174.172 176.600 -0.093 0.000 1.008 39 K CA -1.665 54.554 56.287 -0.113 0.000 0.928 39 K CB 0.270 32.735 32.500 -0.058 0.000 0.983 39 K HN 0.431 nan 8.250 nan 0.000 0.484 40 P HA -0.070 nan 4.420 nan 0.000 0.261 40 P C 0.472 177.753 177.300 -0.032 0.000 1.183 40 P CA 0.911 63.997 63.100 -0.023 0.000 0.761 40 P CB 0.342 32.046 31.700 0.007 0.000 0.785 41 G N 1.378 110.156 108.800 -0.037 0.000 2.184 41 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 41 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 41 G C 0.334 175.205 174.900 -0.048 0.000 0.975 41 G CA 0.445 45.526 45.100 -0.031 0.000 0.642 41 G HN 0.519 nan 8.290 nan 0.000 0.536 42 K N -0.053 120.299 120.400 -0.081 0.000 2.303 42 K HA 0.828 5.148 4.320 -0.000 0.000 0.233 42 K C 0.855 177.366 176.600 -0.148 0.000 1.046 42 K CA 0.030 56.264 56.287 -0.089 0.000 0.895 42 K CB 1.266 33.717 32.500 -0.080 0.000 1.220 42 K HN 0.153 nan 8.250 nan 0.000 0.470 43 S N -0.678 114.956 115.700 -0.111 0.000 2.552 43 S HA 0.508 4.978 4.470 -0.000 0.000 0.271 43 S C -0.633 173.838 174.600 -0.215 0.000 1.168 43 S CA -0.508 57.631 58.200 -0.102 0.000 1.026 43 S CB 0.058 63.277 63.200 0.032 0.000 1.120 43 S HN 0.249 nan 8.310 nan 0.000 0.514 44 F N 1.231 121.166 119.950 -0.025 0.000 2.397 44 F HA 0.570 5.097 4.527 -0.000 0.000 0.331 44 F C 0.489 176.289 175.800 0.000 0.000 1.090 44 F CA -0.555 57.437 58.000 -0.013 0.000 1.065 44 F CB 1.378 40.363 39.000 -0.024 0.000 1.184 44 F HN 0.235 nan 8.300 nan 0.000 0.499 45 M N 1.923 121.629 119.600 0.176 0.000 2.395 45 M HA 0.362 4.842 4.480 -0.000 0.000 0.307 45 M C -0.018 176.369 176.300 0.146 0.000 1.091 45 M CA -0.696 54.672 55.300 0.114 0.000 0.919 45 M CB 1.633 34.256 32.600 0.039 0.000 1.662 45 M HN 0.676 nan 8.290 nan 0.000 0.440 46 G N 2.454 111.330 108.800 0.127 0.000 2.403 46 G HA2 0.511 4.471 3.960 -0.000 0.000 0.259 46 G HA3 0.511 4.471 3.960 -0.000 0.000 0.259 46 G C 0.488 175.457 174.900 0.115 0.000 1.244 46 G CA -0.389 44.800 45.100 0.148 0.000 0.849 46 G HN 0.786 nan 8.290 nan 0.000 0.532 47 L N 1.977 123.288 121.223 0.146 0.000 2.347 47 L HA 0.365 4.705 4.340 -0.000 0.000 0.196 47 L C 0.391 177.351 176.870 0.150 0.000 1.072 47 L CA 0.402 55.275 54.840 0.055 0.000 0.817 47 L CB -0.029 42.029 42.059 -0.001 0.000 1.029 47 L HN 0.312 nan 8.230 nan 0.000 0.478 48 I N -0.417 120.312 120.570 0.266 0.000 2.647 48 I HA 0.284 4.454 4.170 -0.000 0.000 0.295 48 I C -1.049 175.267 176.117 0.330 0.000 1.078 48 I CA -0.662 60.794 61.300 0.261 0.000 1.048 48 I CB 1.811 40.012 38.000 0.334 0.000 1.239 48 I HN 0.018 nan 8.210 nan 0.000 0.421 49 Y N 3.158 123.573 120.300 0.192 0.000 2.562 49 Y HA 0.531 5.081 4.550 -0.000 0.000 0.343 49 Y C 0.034 176.100 175.900 0.276 0.000 1.025 49 Y CA -1.827 56.410 58.100 0.227 0.000 1.082 49 Y CB 0.471 39.037 38.460 0.177 0.000 1.264 49 Y HN 0.527 nan 8.280 nan 0.000 0.478 50 Y N 2.437 122.890 120.300 0.255 0.000 3.108 50 Y HA -0.143 4.407 4.550 -0.000 0.000 0.208 50 Y C 1.190 177.063 175.900 -0.044 0.000 1.245 50 Y CA 2.002 60.146 58.100 0.074 0.000 1.171 50 Y CB -1.003 37.546 38.460 0.149 0.000 1.331 50 Y HN 1.588 nan 8.280 nan 0.000 0.534 51 G N -0.709 108.004 108.800 -0.145 0.000 3.329 51 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.220 51 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.220 51 G C 1.018 175.931 174.900 0.021 0.000 1.358 51 G CA 1.096 46.117 45.100 -0.131 0.000 0.856 51 G HN 1.562 nan 8.290 nan 0.000 0.551 52 T N -2.046 112.476 114.554 -0.053 0.000 2.986 52 T HA 0.311 4.661 4.350 -0.000 0.000 0.264 52 T C 0.381 175.030 174.700 -0.086 0.000 0.964 52 T CA 0.566 62.647 62.100 -0.031 0.000 0.895 52 T CB 0.189 69.037 68.868 -0.033 0.000 1.163 52 T HN 0.428 nan 8.240 nan 0.000 0.517 53 N N 2.536 121.095 118.700 -0.235 0.000 2.430 53 N HA 0.333 5.072 4.740 -0.000 0.000 0.265 53 N C -0.881 174.436 175.510 -0.321 0.000 1.100 53 N CA -0.403 52.400 53.050 -0.412 0.000 0.961 53 N CB 1.257 39.170 38.487 -0.957 0.000 1.075 53 N HN 0.152 nan 8.380 nan 0.000 0.478 54 L N 2.469 123.644 121.223 -0.080 0.000 2.455 54 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 54 L C 0.537 177.522 176.870 0.191 0.000 1.174 54 L CA 0.000 54.876 54.840 0.060 0.000 0.869 54 L CB 0.453 42.559 42.059 0.078 0.000 1.130 54 L HN 0.226 nan 8.230 nan 0.000 0.474 55 V N 3.133 123.201 119.914 0.256 0.000 2.763 55 V HA -0.047 4.072 4.120 -0.000 0.000 0.306 55 V C 0.261 176.452 176.094 0.161 0.000 1.059 55 V CA -0.578 61.883 62.300 0.268 0.000 1.138 55 V CB 0.293 32.225 31.823 0.182 0.000 0.940 55 V HN 0.657 nan 8.190 nan 0.000 0.489 56 D N 3.281 123.762 120.400 0.136 0.000 2.533 56 D HA 0.301 4.941 4.640 -0.000 0.000 0.236 56 D C 1.178 177.520 176.300 0.070 0.000 1.137 56 D CA 1.654 55.709 54.000 0.092 0.000 0.867 56 D CB 0.676 41.516 40.800 0.066 0.000 1.170 56 D HN 0.975 nan 8.370 nan 0.000 0.474 57 G N 1.037 109.876 108.800 0.065 0.000 2.225 57 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 57 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 57 G C 0.411 175.347 174.900 0.061 0.000 0.988 57 G CA 0.157 45.291 45.100 0.056 0.000 0.625 57 G HN 0.543 nan 8.290 nan 0.000 0.527 58 V N 3.148 123.100 119.914 0.063 0.000 2.572 58 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 58 V C -1.033 175.137 176.094 0.127 0.000 1.039 58 V CA -0.923 61.411 62.300 0.056 0.000 1.055 58 V CB 0.990 32.818 31.823 0.009 0.000 0.969 58 V HN 0.228 nan 8.190 nan 0.000 0.482 59 P HA 0.082 nan 4.420 nan 0.000 0.267 59 P C 0.765 178.205 177.300 0.233 0.000 1.200 59 P CA -0.069 63.163 63.100 0.219 0.000 0.772 59 P CB 0.469 32.329 31.700 0.267 0.000 0.855 60 S N 2.243 118.017 115.700 0.124 0.000 2.515 60 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 60 S C 1.454 176.077 174.600 0.038 0.000 0.987 60 S CA 0.245 58.495 58.200 0.083 0.000 0.936 60 S CB -0.678 62.548 63.200 0.045 0.000 0.766 60 S HN 0.564 nan 8.310 nan 0.000 0.528 61 R N -0.029 120.465 120.500 -0.010 0.000 2.237 61 R HA 0.117 4.457 4.340 -0.000 0.000 0.219 61 R C -0.396 175.729 176.300 -0.291 0.000 1.080 61 R CA 0.351 56.350 56.100 -0.168 0.000 0.995 61 R CB -0.617 29.528 30.300 -0.257 0.000 0.875 61 R HN 0.406 nan 8.270 nan 0.000 0.462 62 F N 2.055 121.972 119.950 -0.055 0.000 2.410 62 F HA 0.271 4.798 4.527 -0.000 0.000 0.348 62 F C 0.514 176.265 175.800 -0.081 0.000 1.106 62 F CA -0.222 57.729 58.000 -0.082 0.000 1.163 62 F CB 1.557 40.535 39.000 -0.038 0.000 1.129 62 F HN 0.084 nan 8.300 nan 0.000 0.516 63 S N 1.397 117.117 115.700 0.034 0.000 2.556 63 S HA 0.880 5.350 4.470 -0.000 0.000 0.271 63 S C -0.709 173.849 174.600 -0.071 0.000 1.135 63 S CA -0.860 57.334 58.200 -0.011 0.000 0.858 63 S CB 1.639 64.815 63.200 -0.039 0.000 1.114 63 S HN 0.908 nan 8.310 nan 0.000 0.468 64 G N 0.485 109.268 108.800 -0.028 0.000 2.453 64 G HA2 0.764 4.724 3.960 -0.000 0.000 0.323 64 G HA3 0.764 4.724 3.960 -0.000 0.000 0.323 64 G C -0.576 174.344 174.900 0.035 0.000 1.198 64 G CA -0.451 44.648 45.100 -0.002 0.000 0.959 64 G HN 1.644 nan 8.290 nan 0.000 0.482 65 S N -0.880 114.874 115.700 0.090 0.000 2.656 65 S HA 0.953 5.423 4.470 -0.000 0.000 0.273 65 S C -0.067 174.624 174.600 0.152 0.000 1.168 65 S CA 0.044 58.291 58.200 0.079 0.000 0.817 65 S CB 1.599 64.803 63.200 0.008 0.000 1.146 65 S HN 2.617 nan 8.310 nan 0.000 0.475 66 G N -0.062 108.753 108.800 0.025 0.000 2.408 66 G HA2 0.471 4.431 3.960 -0.000 0.000 0.682 66 G HA3 0.471 4.431 3.960 -0.000 0.000 0.682 66 G C -0.546 174.185 174.900 -0.281 0.000 1.303 66 G CA 0.247 45.227 45.100 -0.199 0.000 0.966 66 G HN 2.432 nan 8.290 nan 0.000 0.560 67 S N -1.817 113.498 115.700 -0.641 0.000 2.636 67 S HA 0.921 5.391 4.470 -0.000 0.000 0.266 67 S C 1.275 175.616 174.600 -0.431 0.000 1.147 67 S CA 0.666 58.652 58.200 -0.357 0.000 0.815 67 S CB 1.075 64.188 63.200 -0.145 0.000 1.119 67 S HN 3.052 nan 8.310 nan 0.000 0.470 68 G N 1.609 110.328 108.800 -0.135 0.000 2.646 68 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.324 68 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.324 68 G C 0.932 175.808 174.900 -0.041 0.000 1.195 68 G CA 1.425 46.479 45.100 -0.077 0.000 0.976 68 G HN 2.152 nan 8.290 nan 0.000 0.546 69 A N -0.231 122.523 122.820 -0.109 0.000 2.390 69 A HA 0.511 4.830 4.320 -0.000 0.000 0.232 69 A C 0.390 177.910 177.584 -0.106 0.000 1.233 69 A CA 1.023 53.015 52.037 -0.076 0.000 0.907 69 A CB 0.342 19.244 19.000 -0.164 0.000 0.967 69 A HN 0.514 nan 8.150 nan 0.000 0.512 70 D N -0.687 119.501 120.400 -0.353 0.000 2.593 70 D HA 0.536 5.176 4.640 -0.000 0.000 0.251 70 D C -1.639 174.312 176.300 -0.581 0.000 1.140 70 D CA 0.107 53.964 54.000 -0.238 0.000 0.855 70 D CB 1.423 42.176 40.800 -0.080 0.000 1.267 70 D HN 0.232 nan 8.370 nan 0.000 0.532 71 Y N -0.087 120.279 120.300 0.111 0.000 2.605 71 Y HA 0.484 5.034 4.550 -0.000 0.000 0.343 71 Y C 0.107 176.171 175.900 0.273 0.000 1.036 71 Y CA -0.707 57.501 58.100 0.180 0.000 1.065 71 Y CB 2.388 40.971 38.460 0.205 0.000 1.288 71 Y HN 0.114 nan 8.280 nan 0.000 0.481 72 S N 1.443 117.371 115.700 0.380 0.000 2.540 72 S HA 0.565 5.035 4.470 -0.000 0.000 0.275 72 S C -2.044 172.415 174.600 -0.234 0.000 1.123 72 S CA -0.583 57.674 58.200 0.096 0.000 0.907 72 S CB 1.834 65.031 63.200 -0.005 0.000 1.081 72 S HN 0.494 nan 8.310 nan 0.000 0.476 73 L N 2.985 123.754 121.223 -0.757 0.000 2.305 73 L HA 0.690 5.030 4.340 -0.000 0.000 0.284 73 L C -0.613 175.950 176.870 -0.512 0.000 1.013 73 L CA 0.371 54.644 54.840 -0.945 0.000 0.819 73 L CB 1.384 42.442 42.059 -1.668 0.000 1.227 73 L HN 0.619 nan 8.230 nan 0.000 0.417 74 T N 6.440 120.788 114.554 -0.344 0.000 2.797 74 T HA 0.601 4.951 4.350 -0.000 0.000 0.279 74 T C -0.221 174.297 174.700 -0.302 0.000 0.991 74 T CA -0.156 61.779 62.100 -0.274 0.000 0.979 74 T CB 0.927 69.681 68.868 -0.190 0.000 0.943 74 T HN 0.416 nan 8.240 nan 0.000 0.444 75 I N 2.613 122.962 120.570 -0.368 0.000 2.354 75 I HA 0.303 4.472 4.170 -0.000 0.000 0.286 75 I C 0.212 176.107 176.117 -0.369 0.000 1.007 75 I CA -0.658 60.337 61.300 -0.508 0.000 1.167 75 I CB 1.459 39.080 38.000 -0.632 0.000 1.320 75 I HN 0.487 nan 8.210 nan 0.000 0.458 76 S N 3.827 119.331 115.700 -0.326 0.000 2.489 76 S HA 0.193 4.663 4.470 -0.000 0.000 0.277 76 S C 0.408 174.880 174.600 -0.212 0.000 1.230 76 S CA -0.278 57.790 58.200 -0.220 0.000 1.053 76 S CB 1.135 64.237 63.200 -0.162 0.000 0.955 76 S HN 0.758 nan 8.310 nan 0.000 0.488 77 S N 2.756 118.359 115.700 -0.162 0.000 3.530 77 S HA -0.154 4.316 4.470 -0.000 0.000 0.472 77 S C 0.073 174.581 174.600 -0.153 0.000 0.818 77 S CA -0.316 57.808 58.200 -0.126 0.000 1.367 77 S CB -1.429 61.715 63.200 -0.094 0.000 0.912 77 S HN 0.653 nan 8.310 nan 0.000 0.672 78 L N 3.626 124.747 121.223 -0.170 0.000 2.578 78 L HA 0.083 4.423 4.340 -0.000 0.000 0.279 78 L C 1.069 177.875 176.870 -0.106 0.000 1.227 78 L CA 0.534 55.247 54.840 -0.212 0.000 0.900 78 L CB 0.249 42.141 42.059 -0.278 0.000 1.144 78 L HN 0.588 nan 8.230 nan 0.000 0.496 79 D N 1.452 121.794 120.400 -0.097 0.000 2.340 79 D HA 0.115 4.755 4.640 -0.000 0.000 0.251 79 D C 0.745 177.107 176.300 0.104 0.000 1.080 79 D CA -0.376 53.632 54.000 0.013 0.000 0.971 79 D CB 1.813 42.626 40.800 0.022 0.000 1.137 79 D HN 0.479 nan 8.370 nan 0.000 0.475 80 S N 0.871 116.684 115.700 0.188 0.000 2.419 80 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 80 S C 1.353 176.135 174.600 0.302 0.000 1.016 80 S CA 0.739 59.127 58.200 0.314 0.000 0.974 80 S CB 0.029 63.332 63.200 0.171 0.000 0.786 80 S HN 0.506 nan 8.310 nan 0.000 0.492 81 E N 1.223 121.531 120.200 0.181 0.000 2.418 81 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 81 E C 0.564 177.271 176.600 0.178 0.000 1.026 81 E CA 0.586 57.082 56.400 0.161 0.000 0.862 81 E CB -0.203 29.575 29.700 0.129 0.000 0.799 81 E HN 0.505 nan 8.360 nan 0.000 0.518 82 D N -0.240 120.240 120.400 0.132 0.000 2.349 82 D HA -0.012 4.628 4.640 -0.000 0.000 0.215 82 D C -0.059 176.257 176.300 0.028 0.000 1.016 82 D CA 0.094 54.164 54.000 0.117 0.000 0.870 82 D CB -0.164 40.596 40.800 -0.067 0.000 0.917 82 D HN 0.086 nan 8.370 nan 0.000 0.524 83 F N 1.443 121.489 119.950 0.160 0.000 2.468 83 F HA 0.402 4.928 4.527 -0.000 0.000 0.356 83 F C 0.914 176.771 175.800 0.095 0.000 1.167 83 F CA -0.236 57.846 58.000 0.138 0.000 1.135 83 F CB 0.343 39.393 39.000 0.083 0.000 1.197 83 F HN -0.172 nan 8.300 nan 0.000 0.569 84 A N 2.130 125.065 122.820 0.192 0.000 2.511 84 A HA 0.586 4.906 4.320 -0.000 0.000 0.293 84 A C -1.622 175.882 177.584 -0.133 0.000 1.098 84 A CA -1.075 50.938 52.037 -0.041 0.000 0.643 84 A CB 0.886 19.747 19.000 -0.232 0.000 1.302 84 A HN 0.314 nan 8.150 nan 0.000 0.446 85 D N -0.005 120.251 120.400 -0.240 0.000 2.210 85 D HA 0.623 5.263 4.640 -0.000 0.000 0.249 85 D C -1.384 174.667 176.300 -0.414 0.000 1.062 85 D CA 0.848 54.734 54.000 -0.190 0.000 0.891 85 D CB 0.734 41.519 40.800 -0.024 0.000 1.186 85 D HN 0.340 nan 8.370 nan 0.000 0.432 86 Y N 0.685 120.961 120.300 -0.040 0.000 2.425 86 Y HA 0.466 5.016 4.550 -0.000 0.000 0.344 86 Y C -0.696 175.208 175.900 0.006 0.000 0.969 86 Y CA -0.901 57.277 58.100 0.131 0.000 1.052 86 Y CB 1.446 40.006 38.460 0.166 0.000 1.215 86 Y HN 0.262 nan 8.280 nan 0.000 0.451 87 Y N 1.006 121.614 120.300 0.514 0.000 2.512 87 Y HA 0.567 5.117 4.550 -0.000 0.000 0.348 87 Y C -0.080 175.999 175.900 0.297 0.000 0.990 87 Y CA -1.401 56.939 58.100 0.400 0.000 1.033 87 Y CB 1.535 40.203 38.460 0.347 0.000 1.259 87 Y HN 0.762 nan 8.280 nan 0.000 0.461 88 c N 0.972 119.638 118.600 0.111 0.000 2.351 88 c HA 0.905 5.475 4.570 -0.000 0.000 0.359 88 c C -0.182 173.802 174.090 -0.177 0.000 1.193 88 c CA -1.026 55.019 56.329 -0.473 0.000 2.270 88 c CB 0.961 42.874 42.510 -0.996 0.000 2.369 88 c HN 0.730 nan 8.230 nan 0.000 0.553 89 V N 3.076 122.770 119.914 -0.366 0.000 2.808 89 V HA 0.647 4.767 4.120 -0.000 0.000 0.308 89 V C -1.021 174.763 176.094 -0.517 0.000 1.099 89 V CA -0.074 61.934 62.300 -0.487 0.000 0.920 89 V CB 2.155 33.636 31.823 -0.571 0.000 1.014 89 V HN 1.199 nan 8.190 nan 0.000 0.425 90 Q N 5.303 124.787 119.800 -0.527 0.000 2.245 90 Q HA 0.587 4.927 4.340 -0.000 0.000 0.256 90 Q C -0.940 174.704 176.000 -0.593 0.000 0.942 90 Q CA -0.263 55.200 55.803 -0.567 0.000 0.896 90 Q CB 1.414 29.907 28.738 -0.409 0.000 1.272 90 Q HN 0.898 nan 8.270 nan 0.000 0.442 91 Y N -0.163 119.766 120.300 -0.618 0.000 2.696 91 Y HA 0.719 5.269 4.550 -0.000 0.000 0.255 91 Y C 0.971 176.692 175.900 -0.299 0.000 1.103 91 Y CA -0.516 57.080 58.100 -0.840 0.000 1.126 91 Y CB -0.241 37.409 38.460 -1.351 0.000 1.197 91 Y HN 0.696 nan 8.280 nan 0.000 0.574 92 A N 0.471 123.152 122.820 -0.232 0.000 1.898 92 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 92 A C 1.001 178.594 177.584 0.014 0.000 1.181 92 A CA 1.268 53.248 52.037 -0.095 0.000 0.620 92 A CB -0.102 18.823 19.000 -0.125 0.000 0.819 92 A HN 0.585 nan 8.150 nan 0.000 0.442 93 Q N -1.055 118.765 119.800 0.034 0.000 2.397 93 Q HA 0.550 4.890 4.340 -0.000 0.000 0.275 93 Q C -1.856 174.252 176.000 0.181 0.000 1.090 93 Q CA -1.054 54.801 55.803 0.086 0.000 0.809 93 Q CB 1.991 30.749 28.738 0.033 0.000 1.362 93 Q HN 0.228 nan 8.270 nan 0.000 0.431 94 L N 3.374 124.681 121.223 0.140 0.000 2.349 94 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 94 L C -1.883 175.012 176.870 0.041 0.000 1.115 94 L CA -1.424 53.462 54.840 0.077 0.000 0.820 94 L CB -0.177 41.871 42.059 -0.019 0.000 1.135 94 L HN 0.448 nan 8.230 nan 0.000 0.445 95 P HA 0.117 nan 4.420 nan 0.000 0.275 95 P C -0.885 176.494 177.300 0.132 0.000 1.227 95 P CA -0.466 62.651 63.100 0.028 0.000 0.781 95 P CB 0.319 32.029 31.700 0.018 0.000 0.906 96 Y N 1.345 121.606 120.300 -0.065 0.000 2.702 96 Y HA 0.171 4.721 4.550 -0.000 0.000 0.336 96 Y C 1.566 177.355 175.900 -0.185 0.000 1.235 96 Y CA 0.010 58.023 58.100 -0.145 0.000 1.492 96 Y CB -0.347 38.005 38.460 -0.180 0.000 1.308 96 Y HN 0.387 nan 8.280 nan 0.000 0.589 97 T N 0.415 114.881 114.554 -0.146 0.000 2.903 97 T HA 0.771 5.121 4.350 -0.000 0.000 0.299 97 T C -1.031 173.474 174.700 -0.325 0.000 1.093 97 T CA -0.917 61.109 62.100 -0.123 0.000 1.002 97 T CB 1.509 70.362 68.868 -0.024 0.000 1.127 97 T HN 0.176 nan 8.240 nan 0.000 0.488 98 F N 0.239 120.191 119.950 0.003 0.000 2.507 98 F HA 0.713 5.240 4.527 -0.000 0.000 0.327 98 F C 1.226 177.056 175.800 0.049 0.000 1.068 98 F CA -0.594 57.410 58.000 0.007 0.000 0.965 98 F CB 1.737 40.739 39.000 0.004 0.000 1.192 98 F HN 1.015 nan 8.300 nan 0.000 0.476 99 G N 0.024 108.981 108.800 0.262 0.000 2.616 99 G HA2 0.380 4.340 3.960 -0.000 0.000 0.268 99 G HA3 0.380 4.340 3.960 -0.000 0.000 0.268 99 G C 0.923 176.014 174.900 0.319 0.000 1.213 99 G CA -0.241 44.992 45.100 0.222 0.000 0.926 99 G HN 0.928 nan 8.290 nan 0.000 0.523 100 G N -1.427 107.507 108.800 0.224 0.000 2.744 100 G HA2 0.479 4.439 3.960 -0.000 0.000 0.211 100 G HA3 0.479 4.439 3.960 -0.000 0.000 0.211 100 G C 0.966 175.968 174.900 0.169 0.000 1.143 100 G CA 0.934 46.162 45.100 0.214 0.000 0.788 100 G HN 1.960 nan 8.290 nan 0.000 0.534 101 G N -1.763 107.054 108.800 0.028 0.000 2.675 101 G HA2 0.168 4.128 3.960 -0.000 0.000 0.686 101 G HA3 0.168 4.128 3.960 -0.000 0.000 0.686 101 G C -0.620 174.186 174.900 -0.157 0.000 1.215 101 G CA -0.387 44.453 45.100 -0.433 0.000 0.777 101 G HN 0.629 nan 8.290 nan 0.000 0.638 102 T N 1.560 116.032 114.554 -0.136 0.000 2.879 102 T HA 0.557 4.907 4.350 -0.000 0.000 0.290 102 T C 0.013 174.748 174.700 0.059 0.000 0.993 102 T CA -0.627 61.486 62.100 0.021 0.000 0.975 102 T CB 1.778 70.708 68.868 0.102 0.000 0.981 102 T HN 0.699 nan 8.240 nan 0.000 0.439 103 K N 3.351 123.793 120.400 0.070 0.000 2.234 103 K HA 0.466 4.786 4.320 -0.000 0.000 0.277 103 K C -0.973 175.732 176.600 0.174 0.000 1.038 103 K CA -0.798 55.558 56.287 0.115 0.000 0.888 103 K CB 0.522 33.078 32.500 0.093 0.000 1.091 103 K HN 0.275 nan 8.250 nan 0.000 0.467 104 L N 4.147 125.517 121.223 0.244 0.000 2.278 104 L HA 0.256 4.596 4.340 -0.000 0.000 0.287 104 L C 0.281 177.404 176.870 0.422 0.000 1.072 104 L CA 0.429 55.430 54.840 0.268 0.000 0.819 104 L CB 0.991 43.157 42.059 0.179 0.000 1.176 104 L HN 0.657 nan 8.230 nan 0.000 0.435 105 E N 3.704 124.146 120.200 0.404 0.000 2.221 105 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 105 E C -0.913 175.889 176.600 0.336 0.000 0.933 105 E CA -0.826 55.791 56.400 0.361 0.000 0.809 105 E CB 1.624 31.504 29.700 0.300 0.000 1.190 105 E HN 0.403 nan 8.360 nan 0.000 0.406 106 I N 3.066 123.649 120.570 0.022 0.000 2.371 106 I HA 0.120 4.290 4.170 -0.000 0.000 0.290 106 I C 0.366 176.489 176.117 0.009 0.000 1.028 106 I CA -0.464 60.716 61.300 -0.200 0.000 1.345 106 I CB 0.707 38.395 38.000 -0.521 0.000 1.407 106 I HN 0.245 nan 8.210 nan 0.000 0.501 107 K N 7.647 128.071 120.400 0.041 0.000 2.298 107 K HA 0.403 4.723 4.320 -0.000 0.000 0.280 107 K C -0.377 176.103 176.600 -0.201 0.000 1.032 107 K CA -0.074 56.231 56.287 0.030 0.000 0.958 107 K CB 0.700 33.251 32.500 0.084 0.000 0.978 107 K HN 0.758 nan 8.250 nan 0.000 0.472 108 R N 1.787 121.999 120.500 -0.480 0.000 2.766 108 R HA 0.725 5.065 4.340 -0.000 0.000 0.270 108 R C -1.233 174.829 176.300 -0.398 0.000 1.035 108 R CA -1.054 54.755 56.100 -0.485 0.000 0.911 108 R CB 0.480 30.431 30.300 -0.580 0.000 1.243 108 R HN 0.488 nan 8.270 nan 0.000 0.460 109 A N 0.950 123.648 122.820 -0.202 0.000 2.425 109 A HA 0.234 4.554 4.320 -0.000 0.000 0.242 109 A C -0.621 177.000 177.584 0.061 0.000 1.077 109 A CA -0.171 51.843 52.037 -0.038 0.000 0.781 109 A CB -0.120 18.872 19.000 -0.014 0.000 1.020 109 A HN 0.655 nan 8.150 nan 0.000 0.494 110 D N 0.342 120.861 120.400 0.198 0.000 2.414 110 D HA 0.472 5.112 4.640 -0.000 0.000 0.242 110 D C 0.073 176.523 176.300 0.250 0.000 1.129 110 D CA 1.349 55.545 54.000 0.326 0.000 0.885 110 D CB 1.023 41.975 40.800 0.255 0.000 1.198 110 D HN 0.763 nan 8.370 nan 0.000 0.437 111 A N 0.913 123.928 122.820 0.325 0.000 2.427 111 A HA 0.687 5.007 4.320 -0.000 0.000 0.298 111 A C -0.506 177.205 177.584 0.211 0.000 1.036 111 A CA -0.706 51.464 52.037 0.222 0.000 0.701 111 A CB 1.440 20.546 19.000 0.178 0.000 1.250 111 A HN 0.551 nan 8.150 nan 0.000 0.412 112 A N 3.443 126.340 122.820 0.129 0.000 2.351 112 A HA 0.759 5.079 4.320 -0.000 0.000 0.257 112 A C -2.273 175.326 177.584 0.026 0.000 1.087 112 A CA -1.338 50.723 52.037 0.040 0.000 0.798 112 A CB -0.284 18.753 19.000 0.061 0.000 1.033 112 A HN 0.603 nan 8.150 nan 0.000 0.488 113 P HA 0.204 nan 4.420 nan 0.000 0.275 113 P C -0.560 176.780 177.300 0.067 0.000 1.228 113 P CA 0.030 63.177 63.100 0.079 0.000 0.786 113 P CB 0.610 32.283 31.700 -0.044 0.000 0.927 114 T N 1.947 116.565 114.554 0.107 0.000 2.727 114 T HA 0.274 4.623 4.350 -0.000 0.000 0.298 114 T C 0.230 174.993 174.700 0.105 0.000 0.942 114 T CA -0.300 61.851 62.100 0.084 0.000 0.997 114 T CB 0.086 69.003 68.868 0.081 0.000 0.917 114 T HN 0.088 nan 8.240 nan 0.000 0.487 115 V N 3.762 123.715 119.914 0.066 0.000 2.439 115 V HA 0.512 4.632 4.120 -0.000 0.000 0.282 115 V C 0.212 176.341 176.094 0.058 0.000 1.039 115 V CA -0.575 61.763 62.300 0.062 0.000 0.913 115 V CB 1.529 33.349 31.823 -0.005 0.000 0.983 115 V HN 0.905 nan 8.190 nan 0.000 0.460 116 S N 5.058 120.824 115.700 0.110 0.000 2.557 116 S HA 0.680 5.150 4.470 -0.000 0.000 0.291 116 S C -0.616 173.943 174.600 -0.068 0.000 1.116 116 S CA -0.403 57.803 58.200 0.011 0.000 0.992 116 S CB 1.863 65.171 63.200 0.180 0.000 1.028 116 S HN 0.681 nan 8.310 nan 0.000 0.484 117 I N 2.775 123.183 120.570 -0.270 0.000 2.493 117 I HA 0.655 4.825 4.170 -0.000 0.000 0.298 117 I C -1.872 173.984 176.117 -0.435 0.000 0.998 117 I CA -1.072 60.157 61.300 -0.119 0.000 1.137 117 I CB 0.903 38.971 38.000 0.112 0.000 1.310 117 I HN 0.573 nan 8.210 nan 0.000 0.445 118 F N 7.306 127.272 119.950 0.027 0.000 2.539 118 F HA 0.512 5.039 4.527 -0.000 0.000 0.328 118 F C -2.269 173.414 175.800 -0.195 0.000 1.148 118 F CA -2.042 55.895 58.000 -0.104 0.000 0.940 118 F CB 1.312 40.256 39.000 -0.094 0.000 1.194 118 F HN 0.272 nan 8.300 nan 0.000 0.438 119 P HA 0.210 nan 4.420 nan 0.000 0.273 119 P C -2.597 174.560 177.300 -0.239 0.000 1.250 119 P CA -1.395 61.413 63.100 -0.487 0.000 0.793 119 P CB -0.102 31.084 31.700 -0.856 0.000 1.011 120 P HA 0.004 nan 4.420 nan 0.000 0.266 120 P C 0.059 177.255 177.300 -0.173 0.000 1.195 120 P CA 0.293 63.220 63.100 -0.287 0.000 0.768 120 P CB -0.008 31.403 31.700 -0.482 0.000 0.838 121 S N 1.134 116.759 115.700 -0.125 0.000 2.593 121 S HA 0.094 4.564 4.470 -0.000 0.000 0.269 121 S C 1.238 175.797 174.600 -0.068 0.000 1.334 121 S CA -0.159 57.994 58.200 -0.078 0.000 1.015 121 S CB 0.314 63.476 63.200 -0.064 0.000 0.912 121 S HN 0.349 nan 8.310 nan 0.000 0.541 122 S N 1.804 117.479 115.700 -0.041 0.000 2.368 122 S HA -0.140 4.329 4.470 -0.000 0.000 0.225 122 S C 1.690 176.273 174.600 -0.028 0.000 1.030 122 S CA 1.677 59.862 58.200 -0.025 0.000 0.999 122 S CB -0.627 62.565 63.200 -0.013 0.000 0.844 122 S HN 0.861 nan 8.310 nan 0.000 0.459 123 E N 1.434 121.616 120.200 -0.031 0.000 2.085 123 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 123 E C 2.199 178.777 176.600 -0.037 0.000 0.994 123 E CA 1.139 57.521 56.400 -0.029 0.000 0.801 123 E CB -0.227 29.456 29.700 -0.029 0.000 0.743 123 E HN 0.552 nan 8.360 nan 0.000 0.453 124 Q N 0.290 120.058 119.800 -0.054 0.000 2.079 124 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 124 Q C 2.140 178.101 176.000 -0.064 0.000 0.974 124 Q CA 1.042 56.804 55.803 -0.067 0.000 0.840 124 Q CB -0.022 28.658 28.738 -0.097 0.000 0.898 124 Q HN 0.314 nan 8.270 nan 0.000 0.430 125 L N 0.296 121.480 121.223 -0.064 0.000 2.056 125 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 125 L C 2.686 179.548 176.870 -0.013 0.000 1.078 125 L CA 1.675 56.492 54.840 -0.039 0.000 0.749 125 L CB -0.732 41.317 42.059 -0.017 0.000 0.901 125 L HN 0.424 nan 8.230 nan 0.000 0.433 126 T N -3.809 110.737 114.554 -0.013 0.000 2.977 126 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 126 T C 1.709 176.404 174.700 -0.008 0.000 1.105 126 T CA 1.161 63.258 62.100 -0.006 0.000 1.116 126 T CB -0.337 68.527 68.868 -0.006 0.000 0.878 126 T HN 0.419 nan 8.240 nan 0.000 0.509 127 S N -0.215 115.475 115.700 -0.017 0.000 2.540 127 S HA 0.529 4.999 4.470 -0.000 0.000 0.218 127 S C 1.715 176.306 174.600 -0.016 0.000 0.977 127 S CA 0.271 58.461 58.200 -0.017 0.000 0.918 127 S CB -0.145 63.042 63.200 -0.022 0.000 0.806 127 S HN 1.162 nan 8.310 nan 0.000 0.496 128 G N -0.282 108.509 108.800 -0.015 0.000 2.179 128 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.220 128 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.220 128 G C 0.309 175.198 174.900 -0.018 0.000 0.990 128 G CA -0.315 44.780 45.100 -0.009 0.000 0.646 128 G HN 1.098 nan 8.290 nan 0.000 0.517 129 G N -0.800 107.976 108.800 -0.041 0.000 2.537 129 G HA2 0.913 4.873 3.960 -0.000 0.000 0.323 129 G HA3 0.913 4.873 3.960 -0.000 0.000 0.323 129 G C -0.450 174.381 174.900 -0.115 0.000 1.207 129 G CA -0.111 44.951 45.100 -0.064 0.000 0.976 129 G HN 1.653 nan 8.290 nan 0.000 0.487 130 A N 0.181 122.906 122.820 -0.158 0.000 2.442 130 A HA 0.715 5.035 4.320 -0.000 0.000 0.284 130 A C -0.515 176.893 177.584 -0.293 0.000 1.058 130 A CA -0.437 51.414 52.037 -0.309 0.000 0.738 130 A CB 1.364 20.109 19.000 -0.425 0.000 1.242 130 A HN 0.769 nan 8.150 nan 0.000 0.421 131 S N 0.969 116.492 115.700 -0.295 0.000 2.519 131 S HA 0.603 5.072 4.470 -0.000 0.000 0.309 131 S C -0.373 174.072 174.600 -0.258 0.000 1.100 131 S CA -0.496 57.553 58.200 -0.251 0.000 1.059 131 S CB 1.574 64.665 63.200 -0.182 0.000 1.008 131 S HN 0.702 nan 8.310 nan 0.000 0.478 132 V N 3.838 123.596 119.914 -0.260 0.000 2.394 132 V HA 0.492 4.612 4.120 -0.000 0.000 0.282 132 V C -0.181 175.903 176.094 -0.017 0.000 1.031 132 V CA -0.639 61.598 62.300 -0.106 0.000 0.881 132 V CB 1.341 33.125 31.823 -0.064 0.000 0.982 132 V HN 0.649 nan 8.190 nan 0.000 0.451 133 V N 3.627 123.613 119.914 0.121 0.000 2.513 133 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 133 V C -0.209 176.004 176.094 0.199 0.000 1.035 133 V CA -0.375 61.957 62.300 0.053 0.000 0.889 133 V CB 1.873 33.539 31.823 -0.262 0.000 0.988 133 V HN 0.987 nan 8.190 nan 0.000 0.440 134 c N 4.925 123.590 118.600 0.109 0.000 2.431 134 c HA 0.668 5.238 4.570 -0.000 0.000 0.321 134 c C -0.675 173.354 174.090 -0.102 0.000 1.202 134 c CA -0.786 55.553 56.329 0.016 0.000 1.398 134 c CB 0.739 43.181 42.510 -0.114 0.000 2.047 134 c HN 0.688 nan 8.230 nan 0.000 0.465 135 F N 4.440 124.523 119.950 0.222 0.000 2.415 135 F HA 0.634 5.161 4.527 -0.000 0.000 0.348 135 F C -0.116 175.760 175.800 0.126 0.000 1.119 135 F CA -0.943 57.155 58.000 0.163 0.000 1.069 135 F CB 1.010 40.128 39.000 0.197 0.000 1.124 135 F HN 0.185 nan 8.300 nan 0.000 0.472 136 L N 4.960 126.382 121.223 0.333 0.000 2.295 136 L HA 0.436 4.775 4.340 -0.000 0.000 0.281 136 L C -0.500 176.626 176.870 0.427 0.000 1.018 136 L CA -0.464 54.544 54.840 0.280 0.000 0.841 136 L CB 0.462 42.611 42.059 0.150 0.000 1.218 136 L HN 0.417 nan 8.230 nan 0.000 0.424 137 N N 2.085 120.975 118.700 0.317 0.000 2.319 137 N HA 0.379 5.118 4.740 -0.000 0.000 0.305 137 N C -0.331 175.272 175.510 0.154 0.000 1.103 137 N CA -0.851 52.316 53.050 0.194 0.000 0.815 137 N CB 1.360 39.902 38.487 0.092 0.000 1.288 137 N HN 0.430 nan 8.380 nan 0.000 0.493 138 N N -0.269 118.423 118.700 -0.013 0.000 2.708 138 N HA -0.213 4.527 4.740 -0.000 0.000 0.255 138 N C -1.268 174.275 175.510 0.055 0.000 1.046 138 N CA 0.614 53.639 53.050 -0.041 0.000 0.715 138 N CB -1.548 36.936 38.487 -0.006 0.000 0.895 138 N HN 0.462 nan 8.380 nan 0.000 0.545 139 F N -1.826 118.177 119.950 0.089 0.000 2.541 139 F HA 0.853 5.380 4.527 -0.000 0.000 0.331 139 F C -0.253 175.718 175.800 0.286 0.000 1.057 139 F CA -1.518 56.513 58.000 0.052 0.000 0.975 139 F CB 1.245 40.117 39.000 -0.214 0.000 1.246 139 F HN 0.026 nan 8.300 nan 0.000 0.484 140 Y N 1.920 122.495 120.300 0.459 0.000 2.480 140 Y HA 0.489 5.039 4.550 -0.000 0.000 0.329 140 Y C -2.919 173.292 175.900 0.518 0.000 1.127 140 Y CA -2.204 56.180 58.100 0.473 0.000 1.037 140 Y CB 2.399 41.021 38.460 0.269 0.000 1.320 140 Y HN 0.527 nan 8.280 nan 0.000 0.446 141 P HA 0.108 nan 4.420 nan 0.000 0.286 141 P C -0.266 176.974 177.300 -0.100 0.000 1.293 141 P CA -0.067 62.584 63.100 -0.748 0.000 0.770 141 P CB 0.937 32.279 31.700 -0.598 0.000 1.206 142 K N -0.882 119.262 120.400 -0.427 0.000 2.211 142 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 142 K C 0.016 176.608 176.600 -0.014 0.000 1.050 142 K CA 0.911 56.905 56.287 -0.488 0.000 0.945 142 K CB -0.501 31.292 32.500 -1.180 0.000 0.732 142 K HN 0.231 nan 8.250 nan 0.000 0.451 143 D N 1.529 121.879 120.400 -0.084 0.000 2.383 143 D HA 0.235 4.875 4.640 -0.000 0.000 0.252 143 D C -0.443 175.865 176.300 0.013 0.000 1.166 143 D CA 0.373 54.338 54.000 -0.059 0.000 0.879 143 D CB 1.124 41.855 40.800 -0.115 0.000 1.164 143 D HN 0.245 nan 8.370 nan 0.000 0.462 144 I N 1.730 122.312 120.570 0.019 0.000 2.984 144 I HA 0.236 4.406 4.170 -0.000 0.000 0.303 144 I C -1.600 174.534 176.117 0.028 0.000 1.381 144 I CA -0.722 60.561 61.300 -0.029 0.000 0.988 144 I CB 2.449 40.262 38.000 -0.312 0.000 1.307 144 I HN 0.192 nan 8.210 nan 0.000 0.460 145 N N 4.694 123.391 118.700 -0.004 0.000 2.249 145 N HA 0.510 5.250 4.740 -0.000 0.000 0.296 145 N C -2.241 173.259 175.510 -0.016 0.000 1.051 145 N CA -0.339 52.726 53.050 0.025 0.000 0.815 145 N CB 2.859 41.352 38.487 0.011 0.000 1.487 145 N HN 0.390 nan 8.380 nan 0.000 0.475 146 V N 2.976 122.891 119.914 0.002 0.000 2.555 146 V HA 0.514 4.634 4.120 -0.000 0.000 0.302 146 V C -0.823 175.228 176.094 -0.071 0.000 1.038 146 V CA -0.572 61.676 62.300 -0.086 0.000 0.887 146 V CB 1.632 33.389 31.823 -0.110 0.000 0.991 146 V HN 0.678 nan 8.190 nan 0.000 0.434 147 K N 5.330 125.638 120.400 -0.153 0.000 2.378 147 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 147 K C -1.886 174.618 176.600 -0.161 0.000 0.931 147 K CA -0.616 55.628 56.287 -0.071 0.000 0.794 147 K CB 1.619 34.095 32.500 -0.040 0.000 1.181 147 K HN 0.706 nan 8.250 nan 0.000 0.425 148 W N 3.066 124.365 121.300 -0.001 0.000 2.551 148 W HA 0.420 5.080 4.660 -0.000 0.000 0.330 148 W C -0.236 176.264 176.519 -0.032 0.000 1.063 148 W CA -0.573 56.770 57.345 -0.003 0.000 1.222 148 W CB 1.583 31.052 29.460 0.014 0.000 1.349 148 W HN 0.257 nan 8.180 nan 0.000 0.536 149 K N 3.822 124.351 120.400 0.216 0.000 2.443 149 K HA 0.557 4.877 4.320 -0.000 0.000 0.252 149 K C -1.034 175.543 176.600 -0.039 0.000 0.933 149 K CA -0.802 55.516 56.287 0.052 0.000 0.792 149 K CB 2.127 34.616 32.500 -0.018 0.000 1.185 149 K HN 0.343 nan 8.250 nan 0.000 0.425 150 I N 2.810 123.272 120.570 -0.180 0.000 2.355 150 I HA 0.113 4.283 4.170 -0.000 0.000 0.288 150 I C -0.485 175.389 176.117 -0.405 0.000 0.999 150 I CA -0.480 60.541 61.300 -0.465 0.000 1.163 150 I CB 1.386 39.039 38.000 -0.578 0.000 1.316 150 I HN 0.669 nan 8.210 nan 0.000 0.454 151 D N 5.646 125.821 120.400 -0.375 0.000 2.708 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 151 D C 1.172 177.392 176.300 -0.133 0.000 1.146 151 D CA 1.671 55.550 54.000 -0.202 0.000 0.662 151 D CB -0.734 40.006 40.800 -0.101 0.000 1.059 151 D HN 1.146 nan 8.370 nan 0.000 0.428 152 G N -1.629 107.096 108.800 -0.125 0.000 2.284 152 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.247 152 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.247 152 G C 0.491 175.351 174.900 -0.067 0.000 1.012 152 G CA 0.455 45.507 45.100 -0.079 0.000 0.618 152 G HN 0.586 nan 8.290 nan 0.000 0.521 153 S N 0.916 116.565 115.700 -0.085 0.000 2.537 153 S HA 0.477 4.947 4.470 -0.000 0.000 0.275 153 S C 0.153 174.724 174.600 -0.048 0.000 1.272 153 S CA -0.333 57.828 58.200 -0.064 0.000 1.050 153 S CB 1.873 65.027 63.200 -0.076 0.000 0.961 153 S HN 0.515 nan 8.310 nan 0.000 0.496 154 E N 1.566 121.756 120.200 -0.017 0.000 2.366 154 E HA 0.097 4.447 4.350 -0.000 0.000 0.266 154 E C -0.125 176.488 176.600 0.022 0.000 1.015 154 E CA -0.374 56.036 56.400 0.016 0.000 0.906 154 E CB 0.455 30.168 29.700 0.020 0.000 0.979 154 E HN 0.278 nan 8.360 nan 0.000 0.443 155 R N 3.721 124.259 120.500 0.063 0.000 2.310 155 R HA 0.146 4.486 4.340 -0.000 0.000 0.324 155 R C 0.058 176.403 176.300 0.076 0.000 0.955 155 R CA 0.034 56.161 56.100 0.045 0.000 0.830 155 R CB 0.882 31.198 30.300 0.027 0.000 1.154 155 R HN 0.673 nan 8.270 nan 0.000 0.458 156 Q N 1.968 121.795 119.800 0.045 0.000 2.499 156 Q HA 0.221 4.561 4.340 -0.000 0.000 0.213 156 Q C -0.268 175.752 176.000 0.034 0.000 0.929 156 Q CA 0.212 56.050 55.803 0.057 0.000 0.904 156 Q CB 0.354 29.123 28.738 0.051 0.000 1.052 156 Q HN 0.520 nan 8.270 nan 0.000 0.589 157 N N -0.027 118.680 118.700 0.013 0.000 2.525 157 N HA 0.259 4.999 4.740 -0.000 0.000 0.271 157 N C 0.394 175.888 175.510 -0.026 0.000 1.194 157 N CA 1.184 54.236 53.050 0.002 0.000 0.964 157 N CB 0.998 39.487 38.487 0.004 0.000 1.126 157 N HN 0.420 nan 8.380 nan 0.000 0.452 158 G N -0.830 107.952 108.800 -0.030 0.000 2.132 158 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.234 158 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.234 158 G C -0.455 174.382 174.900 -0.105 0.000 0.989 158 G CA 0.067 45.130 45.100 -0.063 0.000 0.676 158 G HN 0.446 nan 8.290 nan 0.000 0.522 159 V N 1.328 121.201 119.914 -0.068 0.000 2.439 159 V HA 0.680 4.800 4.120 -0.000 0.000 0.282 159 V C 0.578 176.668 176.094 -0.008 0.000 1.039 159 V CA -0.519 61.744 62.300 -0.062 0.000 0.913 159 V CB 1.687 33.535 31.823 0.042 0.000 0.983 159 V HN 0.297 nan 8.190 nan 0.000 0.460 160 L N 5.270 126.478 121.223 -0.024 0.000 2.349 160 L HA 0.600 4.939 4.340 -0.000 0.000 0.278 160 L C -0.544 176.289 176.870 -0.063 0.000 0.996 160 L CA -0.515 54.311 54.840 -0.024 0.000 0.825 160 L CB 1.853 43.891 42.059 -0.034 0.000 1.243 160 L HN 0.569 nan 8.230 nan 0.000 0.412 161 N N 1.469 120.087 118.700 -0.137 0.000 2.361 161 N HA 0.515 5.254 4.740 -0.000 0.000 0.302 161 N C -1.058 174.056 175.510 -0.660 0.000 1.074 161 N CA -0.362 52.427 53.050 -0.434 0.000 0.850 161 N CB 2.371 40.527 38.487 -0.553 0.000 1.228 161 N HN 0.421 nan 8.380 nan 0.000 0.491 162 S N 0.938 116.204 115.700 -0.723 0.000 2.541 162 S HA 0.662 5.132 4.470 -0.000 0.000 0.280 162 S C -1.717 172.596 174.600 -0.477 0.000 1.112 162 S CA -0.722 57.203 58.200 -0.459 0.000 0.925 162 S CB 0.785 63.920 63.200 -0.108 0.000 1.067 162 S HN 0.399 nan 8.310 nan 0.000 0.479 163 W N 3.063 124.442 121.300 0.132 0.000 2.702 163 W HA 0.338 4.998 4.660 -0.000 0.000 0.331 163 W C 0.319 176.911 176.519 0.121 0.000 1.049 163 W CA -0.802 56.633 57.345 0.150 0.000 1.230 163 W CB 1.507 31.058 29.460 0.152 0.000 1.408 163 W HN 0.765 nan 8.180 nan 0.000 0.492 164 T N -1.045 113.689 114.554 0.299 0.000 2.882 164 T HA 0.182 4.532 4.350 -0.000 0.000 0.287 164 T C 0.119 174.954 174.700 0.226 0.000 1.014 164 T CA -0.544 61.667 62.100 0.186 0.000 1.049 164 T CB 1.515 70.429 68.868 0.076 0.000 1.001 164 T HN 0.152 nan 8.240 nan 0.000 0.525 165 D N 0.586 121.069 120.400 0.139 0.000 2.384 165 D HA 0.109 4.749 4.640 -0.000 0.000 0.244 165 D C 0.438 176.709 176.300 -0.048 0.000 1.251 165 D CA -0.265 53.807 54.000 0.120 0.000 0.961 165 D CB 0.350 41.192 40.800 0.070 0.000 1.116 165 D HN 0.662 nan 8.370 nan 0.000 0.484 166 Q N 0.662 120.355 119.800 -0.179 0.000 2.263 166 Q HA -0.047 4.293 4.340 -0.000 0.000 0.289 166 Q C -0.603 175.209 176.000 -0.313 0.000 1.061 166 Q CA 0.168 55.636 55.803 -0.558 0.000 0.927 166 Q CB 0.410 28.881 28.738 -0.444 0.000 1.154 166 Q HN 0.293 nan 8.270 nan 0.000 0.378 167 D N 0.960 121.162 120.400 -0.331 0.000 2.443 167 D HA -0.047 4.592 4.640 -0.000 0.000 0.239 167 D C 0.871 177.066 176.300 -0.175 0.000 1.136 167 D CA 0.541 54.418 54.000 -0.205 0.000 0.879 167 D CB 0.900 41.587 40.800 -0.190 0.000 1.195 167 D HN 0.564 nan 8.370 nan 0.000 0.443 168 S N 3.207 118.831 115.700 -0.126 0.000 2.423 168 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 168 S C 1.439 175.973 174.600 -0.109 0.000 1.014 168 S CA 0.543 58.678 58.200 -0.108 0.000 0.965 168 S CB -0.034 63.122 63.200 -0.074 0.000 0.785 168 S HN 0.420 nan 8.310 nan 0.000 0.495 169 K N 1.650 121.988 120.400 -0.105 0.000 2.141 169 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 169 K C 1.088 177.625 176.600 -0.104 0.000 1.045 169 K CA 1.458 57.690 56.287 -0.091 0.000 0.971 169 K CB -0.382 32.073 32.500 -0.074 0.000 0.795 169 K HN 0.671 nan 8.250 nan 0.000 0.459 170 D N -1.187 119.141 120.400 -0.120 0.000 2.469 170 D HA 0.092 4.732 4.640 -0.000 0.000 0.213 170 D C -0.184 176.016 176.300 -0.166 0.000 1.135 170 D CA -0.086 53.840 54.000 -0.124 0.000 0.834 170 D CB 0.487 41.229 40.800 -0.096 0.000 1.009 170 D HN -0.135 nan 8.370 nan 0.000 0.507 171 S N -0.709 114.869 115.700 -0.202 0.000 3.476 171 S HA -0.185 4.285 4.470 -0.000 0.000 0.309 171 S C 0.590 175.029 174.600 -0.268 0.000 1.222 171 S CA 1.103 59.149 58.200 -0.256 0.000 0.922 171 S CB -2.528 60.514 63.200 -0.263 0.000 1.023 171 S HN 0.849 nan 8.310 nan 0.000 0.591 172 T N -1.397 113.006 114.554 -0.252 0.000 2.897 172 T HA 0.747 5.097 4.350 -0.000 0.000 0.278 172 T C -0.256 174.151 174.700 -0.488 0.000 0.981 172 T CA -0.612 61.371 62.100 -0.195 0.000 0.973 172 T CB 0.943 69.750 68.868 -0.102 0.000 1.092 172 T HN 0.166 nan 8.240 nan 0.000 0.543 173 Y N -0.761 119.331 120.300 -0.347 0.000 2.549 173 Y HA 0.669 5.219 4.550 -0.000 0.000 0.339 173 Y C 0.486 175.815 175.900 -0.951 0.000 1.053 173 Y CA -0.814 56.953 58.100 -0.555 0.000 1.105 173 Y CB 2.572 40.707 38.460 -0.543 0.000 1.258 173 Y HN 0.770 nan 8.280 nan 0.000 0.478 174 S N 2.264 117.776 115.700 -0.314 0.000 2.569 174 S HA 0.688 5.158 4.470 -0.000 0.000 0.280 174 S C -1.367 173.372 174.600 0.231 0.000 1.111 174 S CA -0.901 57.247 58.200 -0.087 0.000 0.887 174 S CB 1.998 65.181 63.200 -0.029 0.000 1.095 174 S HN 0.654 nan 8.310 nan 0.000 0.476 175 M N 1.911 121.738 119.600 0.379 0.000 2.501 175 M HA 0.631 5.111 4.480 -0.000 0.000 0.293 175 M C -1.474 174.934 176.300 0.181 0.000 1.192 175 M CA -0.308 55.124 55.300 0.220 0.000 0.886 175 M CB 2.099 34.872 32.600 0.289 0.000 1.710 175 M HN 0.612 nan 8.290 nan 0.000 0.457 176 S N 1.875 117.593 115.700 0.030 0.000 2.502 176 S HA 0.684 5.154 4.470 -0.000 0.000 0.304 176 S C -1.472 173.095 174.600 -0.055 0.000 1.097 176 S CA -0.449 57.819 58.200 0.113 0.000 1.045 176 S CB 1.701 65.031 63.200 0.216 0.000 1.019 176 S HN 0.709 nan 8.310 nan 0.000 0.481 177 S N 3.012 118.721 115.700 0.014 0.000 2.561 177 S HA 0.668 5.138 4.470 -0.000 0.000 0.303 177 S C -1.085 173.645 174.600 0.218 0.000 1.110 177 S CA -0.392 57.883 58.200 0.125 0.000 1.034 177 S CB 1.195 64.547 63.200 0.255 0.000 1.010 177 S HN 0.726 nan 8.310 nan 0.000 0.482 178 T N 5.008 119.609 114.554 0.079 0.000 2.786 178 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 178 T C -0.898 173.664 174.700 -0.231 0.000 0.992 178 T CA -0.392 61.675 62.100 -0.056 0.000 0.954 178 T CB 0.989 69.800 68.868 -0.094 0.000 0.934 178 T HN 0.506 nan 8.240 nan 0.000 0.440 179 L N 4.503 125.385 121.223 -0.568 0.000 2.255 179 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 179 L C -0.217 176.402 176.870 -0.418 0.000 1.046 179 L CA 0.238 54.642 54.840 -0.727 0.000 0.816 179 L CB 0.553 41.752 42.059 -1.433 0.000 1.197 179 L HN 0.553 nan 8.230 nan 0.000 0.427 180 T N 7.126 121.521 114.554 -0.265 0.000 2.794 180 T HA 0.691 5.041 4.350 -0.000 0.000 0.280 180 T C -0.367 174.255 174.700 -0.130 0.000 0.987 180 T CA -0.414 61.576 62.100 -0.182 0.000 0.993 180 T CB 0.936 69.725 68.868 -0.132 0.000 0.939 180 T HN 0.653 nan 8.240 nan 0.000 0.449 181 L N 0.181 121.345 121.223 -0.098 0.000 2.403 181 L HA 0.856 5.196 4.340 -0.000 0.000 0.253 181 L C 0.098 176.964 176.870 -0.006 0.000 1.045 181 L CA -1.398 53.425 54.840 -0.029 0.000 0.845 181 L CB 1.560 43.632 42.059 0.023 0.000 1.447 181 L HN 0.591 nan 8.230 nan 0.000 0.411 182 T N -2.310 112.261 114.554 0.030 0.000 2.926 182 T HA 0.117 4.467 4.350 -0.000 0.000 0.307 182 T C 0.867 175.616 174.700 0.081 0.000 1.059 182 T CA 0.063 62.185 62.100 0.037 0.000 1.122 182 T CB 1.178 70.071 68.868 0.042 0.000 0.972 182 T HN 0.926 nan 8.240 nan 0.000 0.545 183 K N 1.119 121.556 120.400 0.063 0.000 2.103 183 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 183 K C 1.699 178.394 176.600 0.157 0.000 1.048 183 K CA 2.012 58.368 56.287 0.115 0.000 0.930 183 K CB -0.387 32.152 32.500 0.065 0.000 0.716 183 K HN 0.795 nan 8.250 nan 0.000 0.444 184 D N 0.675 121.135 120.400 0.101 0.000 2.116 184 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 184 D C 1.816 178.179 176.300 0.106 0.000 0.998 184 D CA 1.609 55.659 54.000 0.083 0.000 0.836 184 D CB 0.027 40.860 40.800 0.055 0.000 0.951 184 D HN 0.420 nan 8.370 nan 0.000 0.449 185 E N -1.804 118.479 120.200 0.139 0.000 2.152 185 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 185 E C 1.970 178.748 176.600 0.298 0.000 0.983 185 E CA 0.349 56.863 56.400 0.190 0.000 0.818 185 E CB -0.264 29.544 29.700 0.181 0.000 0.758 185 E HN 0.417 nan 8.360 nan 0.000 0.467 186 Y N 1.816 122.218 120.300 0.170 0.000 2.145 186 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 186 Y C 1.525 177.565 175.900 0.234 0.000 1.145 186 Y CA 1.979 60.209 58.100 0.217 0.000 1.148 186 Y CB 0.032 38.526 38.460 0.057 0.000 0.981 186 Y HN 0.040 nan 8.280 nan 0.000 0.507 187 E N -0.326 119.906 120.200 0.053 0.000 2.511 187 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 187 E C 1.541 178.100 176.600 -0.068 0.000 1.066 187 E CA -0.036 56.329 56.400 -0.058 0.000 0.871 187 E CB 0.081 29.805 29.700 0.039 0.000 0.863 187 E HN 0.365 nan 8.360 nan 0.000 0.520 188 R N 0.359 120.820 120.500 -0.064 0.000 2.317 188 R HA 0.129 4.469 4.340 -0.000 0.000 0.208 188 R C 0.260 176.267 176.300 -0.490 0.000 0.914 188 R CA 0.402 56.360 56.100 -0.236 0.000 1.060 188 R CB 0.274 30.420 30.300 -0.256 0.000 1.015 188 R HN 0.230 nan 8.270 nan 0.000 0.498 189 H N -1.257 117.779 119.070 -0.057 0.000 2.928 189 H HA 0.208 4.764 4.556 -0.000 0.000 0.371 189 H C 0.312 175.590 175.328 -0.083 0.000 1.186 189 H CA -0.644 55.340 56.048 -0.108 0.000 1.134 189 H CB 2.224 31.861 29.762 -0.209 0.000 1.824 189 H HN -0.108 nan 8.280 nan 0.000 0.554 190 N N 0.527 119.229 118.700 0.004 0.000 2.420 190 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 190 N C 0.253 175.749 175.510 -0.024 0.000 1.033 190 N CA 0.335 53.391 53.050 0.009 0.000 0.879 190 N CB 0.604 39.084 38.487 -0.012 0.000 1.071 190 N HN 0.381 nan 8.380 nan 0.000 0.437 191 S N -0.026 115.554 115.700 -0.200 0.000 2.457 191 S HA 0.373 4.842 4.470 -0.000 0.000 0.289 191 S C -1.475 172.803 174.600 -0.537 0.000 1.163 191 S CA -0.580 57.465 58.200 -0.258 0.000 1.078 191 S CB 0.191 63.286 63.200 -0.176 0.000 0.987 191 S HN 0.192 nan 8.310 nan 0.000 0.482 192 Y N 2.378 122.389 120.300 -0.482 0.000 2.376 192 Y HA 0.505 5.055 4.550 -0.000 0.000 0.340 192 Y C 0.446 176.205 175.900 -0.235 0.000 0.965 192 Y CA -0.604 57.268 58.100 -0.380 0.000 1.078 192 Y CB 2.550 40.647 38.460 -0.605 0.000 1.193 192 Y HN 0.585 nan 8.280 nan 0.000 0.452 193 T N 2.553 117.164 114.554 0.095 0.000 2.916 193 T HA 0.472 4.822 4.350 -0.000 0.000 0.298 193 T C -1.205 173.441 174.700 -0.090 0.000 1.031 193 T CA -0.734 61.369 62.100 0.004 0.000 0.993 193 T CB 0.672 69.509 68.868 -0.051 0.000 1.045 193 T HN 0.748 nan 8.240 nan 0.000 0.454 194 c N 2.119 120.536 118.600 -0.305 0.000 2.340 194 c HA 0.777 5.347 4.570 -0.000 0.000 0.323 194 c C -0.323 173.547 174.090 -0.368 0.000 1.260 194 c CA -0.921 55.008 56.329 -0.666 0.000 1.464 194 c CB -0.059 41.807 42.510 -1.073 0.000 2.156 194 c HN 0.898 nan 8.230 nan 0.000 0.476 195 E N 2.253 122.260 120.200 -0.321 0.000 2.158 195 E HA 0.606 4.956 4.350 -0.000 0.000 0.271 195 E C -0.423 176.069 176.600 -0.180 0.000 0.911 195 E CA -0.298 55.988 56.400 -0.190 0.000 0.767 195 E CB 2.131 31.754 29.700 -0.127 0.000 1.120 195 E HN 0.940 nan 8.360 nan 0.000 0.405 196 A N 2.918 125.654 122.820 -0.140 0.000 2.288 196 A HA 0.485 4.805 4.320 -0.000 0.000 0.320 196 A C -0.263 177.274 177.584 -0.078 0.000 1.217 196 A CA -0.524 51.439 52.037 -0.124 0.000 0.840 196 A CB 0.963 19.879 19.000 -0.140 0.000 1.179 196 A HN 0.483 nan 8.150 nan 0.000 0.504 197 T N 3.191 117.709 114.554 -0.060 0.000 2.794 197 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 197 T C -0.597 174.110 174.700 0.011 0.000 0.987 197 T CA -0.065 62.020 62.100 -0.025 0.000 0.993 197 T CB 0.410 69.261 68.868 -0.030 0.000 0.939 197 T HN 0.731 nan 8.240 nan 0.000 0.449 198 H N 1.765 120.774 119.070 -0.101 0.000 3.046 198 H HA 0.226 4.782 4.556 -0.000 0.000 0.361 198 H C 0.514 175.809 175.328 -0.056 0.000 1.235 198 H CA -0.700 55.282 56.048 -0.109 0.000 1.146 198 H CB 1.812 31.483 29.762 -0.152 0.000 1.859 198 H HN 0.648 nan 8.280 nan 0.000 0.548 199 K N 0.297 120.372 120.400 -0.541 0.000 2.360 199 K HA -0.079 4.241 4.320 -0.000 0.000 0.201 199 K C 1.091 177.626 176.600 -0.109 0.000 1.046 199 K CA 1.863 57.983 56.287 -0.278 0.000 0.945 199 K CB -0.135 32.192 32.500 -0.288 0.000 0.750 199 K HN 0.470 nan 8.250 nan 0.000 0.464 200 T N -2.208 112.355 114.554 0.014 0.000 3.051 200 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 200 T C 0.755 175.508 174.700 0.088 0.000 1.127 200 T CA 0.372 62.555 62.100 0.139 0.000 1.107 200 T CB 0.025 69.070 68.868 0.296 0.000 0.898 200 T HN 0.179 nan 8.240 nan 0.000 0.517 201 S N 0.090 115.827 115.700 0.061 0.000 2.536 201 S HA 0.459 4.929 4.470 -0.000 0.000 0.271 201 S C 0.973 175.579 174.600 0.009 0.000 1.134 201 S CA -0.156 58.065 58.200 0.034 0.000 0.897 201 S CB 1.744 64.967 63.200 0.038 0.000 1.094 201 S HN 0.368 nan 8.310 nan 0.000 0.473 202 T N 0.331 114.886 114.554 0.003 0.000 3.023 202 T HA 0.148 4.498 4.350 -0.000 0.000 0.266 202 T C 0.778 175.474 174.700 -0.007 0.000 1.093 202 T CA 0.750 62.847 62.100 -0.006 0.000 1.129 202 T CB -0.412 68.453 68.868 -0.005 0.000 0.899 202 T HN 0.713 nan 8.240 nan 0.000 0.491 203 S N 2.241 117.939 115.700 -0.003 0.000 2.501 203 S HA 0.672 5.142 4.470 -0.000 0.000 0.301 203 S C -2.986 171.609 174.600 -0.009 0.000 1.096 203 S CA -1.756 56.440 58.200 -0.008 0.000 1.063 203 S CB 1.727 64.923 63.200 -0.007 0.000 1.042 203 S HN 0.163 nan 8.310 nan 0.000 0.494 204 P HA 0.332 nan 4.420 nan 0.000 0.274 204 P C -0.674 176.607 177.300 -0.031 0.000 1.231 204 P CA -0.537 62.546 63.100 -0.027 0.000 0.790 204 P CB 0.473 32.149 31.700 -0.041 0.000 0.951 205 I N 1.915 122.463 120.570 -0.038 0.000 2.379 205 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 205 I C 0.165 176.246 176.117 -0.060 0.000 1.063 205 I CA -0.570 60.706 61.300 -0.039 0.000 1.351 205 I CB 0.825 38.803 38.000 -0.037 0.000 1.410 205 I HN -0.009 nan 8.210 nan 0.000 0.505 206 V N 7.510 127.393 119.914 -0.051 0.000 2.398 206 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 206 V C 0.073 176.136 176.094 -0.052 0.000 1.026 206 V CA -0.774 61.488 62.300 -0.063 0.000 0.868 206 V CB 1.534 33.327 31.823 -0.050 0.000 0.982 206 V HN 0.555 nan 8.190 nan 0.000 0.443 207 K N 2.892 123.252 120.400 -0.067 0.000 2.345 207 K HA 0.761 5.081 4.320 -0.000 0.000 0.255 207 K C -0.825 175.771 176.600 -0.006 0.000 0.934 207 K CA -0.363 55.904 56.287 -0.034 0.000 0.801 207 K CB 2.287 34.763 32.500 -0.041 0.000 1.137 207 K HN 0.684 nan 8.250 nan 0.000 0.424 208 S N 1.578 117.301 115.700 0.039 0.000 2.627 208 S HA 0.776 5.246 4.470 -0.000 0.000 0.283 208 S C -1.167 173.542 174.600 0.182 0.000 1.127 208 S CA -0.844 57.388 58.200 0.053 0.000 0.863 208 S CB 1.163 64.359 63.200 -0.007 0.000 1.121 208 S HN 0.511 nan 8.310 nan 0.000 0.479 209 F N -0.506 119.509 119.950 0.107 0.000 2.645 209 F HA 0.697 5.224 4.527 -0.000 0.000 0.310 209 F C -1.148 174.739 175.800 0.145 0.000 1.102 209 F CA -0.997 57.064 58.000 0.101 0.000 0.952 209 F CB 1.036 40.091 39.000 0.092 0.000 1.326 209 F HN 0.297 nan 8.300 nan 0.000 0.456 210 N N 1.991 120.851 118.700 0.266 0.000 2.421 210 N HA 0.300 5.040 4.740 -0.000 0.000 0.285 210 N C -0.907 174.811 175.510 0.348 0.000 1.027 210 N CA -0.683 52.476 53.050 0.181 0.000 0.918 210 N CB 2.122 40.671 38.487 0.104 0.000 1.152 210 N HN 0.722 nan 8.380 nan 0.000 0.485 211 R N 1.858 122.544 120.500 0.311 0.000 2.570 211 R HA -0.036 4.303 4.340 -0.000 0.000 0.277 211 R C -0.382 176.022 176.300 0.172 0.000 1.039 211 R CA 0.068 56.352 56.100 0.306 0.000 1.065 211 R CB -0.024 30.350 30.300 0.123 0.000 0.964 211 R HN 0.514 nan 8.270 nan 0.000 0.428 212 N N 2.790 121.582 118.700 0.153 0.000 2.608 212 N HA -0.208 4.532 4.740 -0.000 0.000 0.273 212 N C -1.291 174.269 175.510 0.083 0.000 1.133 212 N CA 1.265 54.371 53.050 0.094 0.000 0.726 212 N CB -0.634 37.892 38.487 0.065 0.000 0.890 212 N HN 0.723 nan 8.380 nan 0.000 0.548 213 E N 0.283 120.537 120.200 0.091 0.000 2.923 213 E HA 0.402 4.752 4.350 -0.000 0.000 0.266 213 E C -1.074 175.561 176.600 0.058 0.000 1.157 213 E CA -0.457 55.987 56.400 0.075 0.000 0.795 213 E CB 0.267 30.023 29.700 0.093 0.000 1.454 213 E HN 0.457 nan 8.360 nan 0.000 0.386 214 C N 0.000 119.325 119.300 0.041 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.036 59.018 0.029 0.000 1.963 214 C CB 0.000 27.754 27.740 0.023 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568