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 3mqg_1_C DATA FIRST_RESID -1 DATA SEQUENCE GHMATIHPTA IVDEGARIGA HSRIWHWVHI CGGAEIGEGC SLGQNVFVGN DATA SEQUENCE RVRIGNRVKI QNNVSVYDNV FLEDDVFCGP SMVFTNVYNP RAAIERKSEY DATA SEQUENCE RDTIVRQGAT LGANCTVVCG ATIGRYAFVG AGAVVNKDVP DFALVVGVPA DATA SEQUENCE RQIGWMSRHG EQLDLPLRGN AEATCPHTGE RYILTDGVCR LA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -1 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 0 H N -2.653 116.425 119.070 0.014 0.000 3.008 0 H HA 0.720 5.275 4.556 -0.002 0.000 0.354 0 H C 0.388 175.724 175.328 0.013 0.000 1.252 0 H CA -0.562 55.491 56.048 0.007 0.000 1.117 0 H CB 0.884 30.642 29.762 -0.008 0.000 1.857 0 H HN 1.289 nan 8.280 nan 0.000 0.547 1 M N 0.986 120.685 119.600 0.165 0.000 2.248 1 M HA 0.516 4.995 4.480 -0.003 0.000 0.345 1 M C 0.811 177.187 176.300 0.127 0.000 1.243 1 M CA 0.285 55.649 55.300 0.106 0.000 1.090 1 M CB -1.253 31.400 32.600 0.087 0.000 1.683 1 M HN 0.838 nan 8.290 nan 0.000 0.450 2 A N 3.667 126.510 122.820 0.040 0.000 2.540 2 A HA 0.500 4.818 4.320 -0.003 0.000 0.239 2 A C 1.137 178.621 177.584 -0.167 0.000 1.061 2 A CA 0.354 52.334 52.037 -0.095 0.000 0.758 2 A CB -0.387 18.451 19.000 -0.270 0.000 0.991 2 A HN 1.723 nan 8.150 nan 0.000 0.502 3 T N 0.519 114.946 114.554 -0.212 0.000 3.422 3 T HA 0.465 4.813 4.350 -0.003 0.000 0.192 3 T C 0.350 174.856 174.700 -0.322 0.000 0.857 3 T CA 0.146 62.117 62.100 -0.215 0.000 1.400 3 T CB -0.185 68.594 68.868 -0.148 0.000 1.864 3 T HN 0.431 nan 8.240 nan 0.000 0.415 4 I N 2.189 122.591 120.570 -0.279 0.000 2.410 4 I HA 0.323 4.492 4.170 -0.003 0.000 0.286 4 I C -0.294 175.657 176.117 -0.276 0.000 1.009 4 I CA -0.982 60.156 61.300 -0.270 0.000 1.111 4 I CB 1.693 39.585 38.000 -0.181 0.000 1.262 4 I HN 0.544 nan 8.210 nan 0.000 0.443 5 H N 8.186 127.023 119.070 -0.388 0.000 2.897 5 H HA 0.065 4.619 4.556 -0.002 0.000 0.347 5 H C -1.787 173.379 175.328 -0.271 0.000 1.068 5 H CA -0.658 55.156 56.048 -0.389 0.000 1.426 5 H CB 1.623 31.050 29.762 -0.558 0.000 1.410 5 H HN 0.343 nan 8.280 nan 0.000 0.597 6 P HA -0.127 nan 4.420 nan 0.000 0.221 6 P C 1.298 178.515 177.300 -0.138 0.000 1.145 6 P CA 1.784 64.674 63.100 -0.350 0.000 0.795 6 P CB 0.038 31.510 31.700 -0.380 0.000 0.775 7 T N -4.038 110.511 114.554 -0.008 0.000 3.088 7 T HA 0.265 4.613 4.350 -0.003 0.000 0.259 7 T C 0.963 175.699 174.700 0.060 0.000 1.122 7 T CA 0.035 62.159 62.100 0.040 0.000 1.095 7 T CB -0.633 68.105 68.868 -0.217 0.000 0.930 7 T HN 0.022 nan 8.240 nan 0.000 0.508 8 A N 1.249 124.087 122.820 0.029 0.000 2.425 8 A HA 0.605 4.923 4.320 -0.003 0.000 0.242 8 A C 0.055 177.682 177.584 0.072 0.000 1.077 8 A CA -0.435 51.639 52.037 0.062 0.000 0.781 8 A CB -0.111 18.898 19.000 0.015 0.000 1.020 8 A HN 0.603 nan 8.150 nan 0.000 0.494 9 I N 2.106 122.748 120.570 0.120 0.000 2.411 9 I HA 0.269 4.437 4.170 -0.003 0.000 0.284 9 I C -0.938 175.278 176.117 0.164 0.000 1.012 9 I CA -0.463 60.908 61.300 0.118 0.000 1.119 9 I CB 1.786 39.841 38.000 0.092 0.000 1.261 9 I HN 0.248 nan 8.210 nan 0.000 0.448 10 V N 5.370 125.333 119.914 0.082 0.000 2.313 10 V HA 0.254 4.372 4.120 -0.003 0.000 0.278 10 V C -0.185 175.938 176.094 0.048 0.000 1.017 10 V CA -0.748 61.580 62.300 0.045 0.000 0.823 10 V CB 1.216 33.032 31.823 -0.013 0.000 1.010 10 V HN 0.563 nan 8.190 nan 0.000 0.443 11 D N 2.922 123.367 120.400 0.074 0.000 2.362 11 D HA 0.155 4.794 4.640 -0.003 0.000 0.242 11 D C 0.373 176.688 176.300 0.025 0.000 1.132 11 D CA -0.167 53.877 54.000 0.073 0.000 0.907 11 D CB 0.976 41.847 40.800 0.119 0.000 1.195 11 D HN 0.629 nan 8.370 nan 0.000 0.429 12 E N -0.044 120.169 120.200 0.022 0.000 2.465 12 E HA 0.262 4.610 4.350 -0.003 0.000 0.260 12 E C 0.997 177.598 176.600 0.001 0.000 0.980 12 E CA 0.843 57.247 56.400 0.006 0.000 0.927 12 E CB 0.147 29.852 29.700 0.009 0.000 0.934 12 E HN 0.588 nan 8.360 nan 0.000 0.459 13 G N 2.579 111.374 108.800 -0.010 0.000 2.259 13 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.217 13 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.217 13 G C 0.400 175.285 174.900 -0.025 0.000 1.001 13 G CA 0.041 45.133 45.100 -0.014 0.000 0.627 13 G HN 1.033 nan 8.290 nan 0.000 0.501 14 A N 0.500 123.300 122.820 -0.033 0.000 2.462 14 A HA 0.634 4.952 4.320 -0.003 0.000 0.243 14 A C 0.640 178.195 177.584 -0.049 0.000 1.076 14 A CA 0.869 52.875 52.037 -0.051 0.000 0.773 14 A CB 0.245 19.205 19.000 -0.066 0.000 1.010 14 A HN 0.762 nan 8.150 nan 0.000 0.493 15 R N 2.437 122.906 120.500 -0.052 0.000 2.265 15 R HA 0.592 4.930 4.340 -0.003 0.000 0.328 15 R C -1.435 174.831 176.300 -0.057 0.000 0.969 15 R CA -0.284 55.787 56.100 -0.048 0.000 0.832 15 R CB 0.419 30.696 30.300 -0.037 0.000 1.139 15 R HN 0.711 nan 8.270 nan 0.000 0.457 16 I N 3.677 124.211 120.570 -0.061 0.000 2.436 16 I HA 0.347 4.515 4.170 -0.003 0.000 0.289 16 I C 0.830 176.906 176.117 -0.068 0.000 1.010 16 I CA -0.956 60.303 61.300 -0.068 0.000 1.098 16 I CB 2.094 40.047 38.000 -0.078 0.000 1.266 16 I HN 0.710 nan 8.210 nan 0.000 0.434 17 G N 3.752 112.517 108.800 -0.060 0.000 2.599 17 G HA2 0.522 4.481 3.960 -0.003 0.000 0.264 17 G HA3 0.522 4.481 3.960 -0.003 0.000 0.264 17 G C 0.068 174.912 174.900 -0.093 0.000 1.200 17 G CA -0.399 44.663 45.100 -0.062 0.000 0.896 17 G HN 0.785 nan 8.290 nan 0.000 0.536 18 A N -0.168 122.568 122.820 -0.140 0.000 2.483 18 A HA 0.423 4.741 4.320 -0.003 0.000 0.238 18 A C 0.918 178.362 177.584 -0.233 0.000 1.070 18 A CA 0.478 52.329 52.037 -0.311 0.000 0.770 18 A CB -0.219 18.497 19.000 -0.474 0.000 1.008 18 A HN 1.294 nan 8.150 nan 0.000 0.497 19 H N -0.531 118.519 119.070 -0.033 0.000 3.080 19 H HA -0.132 4.424 4.556 -0.001 0.000 0.254 19 H C 0.257 175.565 175.328 -0.032 0.000 1.179 19 H CA 0.794 56.826 56.048 -0.027 0.000 1.144 19 H CB -2.090 27.667 29.762 -0.008 0.000 1.261 19 H HN 0.543 nan 8.280 nan 0.000 0.333 20 S N 0.545 116.254 115.700 0.015 0.000 2.586 20 S HA 0.541 5.009 4.470 -0.003 0.000 0.274 20 S C 0.881 175.437 174.600 -0.073 0.000 1.281 20 S CA -0.694 57.498 58.200 -0.014 0.000 1.035 20 S CB 1.641 64.817 63.200 -0.040 0.000 0.962 20 S HN 0.225 nan 8.310 nan 0.000 0.512 21 R N 1.756 122.200 120.500 -0.093 0.000 2.494 21 R HA 0.532 4.871 4.340 -0.003 0.000 0.305 21 R C -1.132 174.973 176.300 -0.325 0.000 0.959 21 R CA -0.645 55.296 56.100 -0.264 0.000 0.864 21 R CB 1.010 31.191 30.300 -0.199 0.000 1.159 21 R HN 0.381 nan 8.270 nan 0.000 0.446 22 I N 2.755 123.043 120.570 -0.470 0.000 2.418 22 I HA 0.293 4.461 4.170 -0.003 0.000 0.287 22 I C -0.290 175.578 176.117 -0.414 0.000 1.008 22 I CA -1.124 60.000 61.300 -0.294 0.000 1.104 22 I CB 0.904 38.800 38.000 -0.173 0.000 1.264 22 I HN 0.592 nan 8.210 nan 0.000 0.438 23 W N 3.728 125.022 121.300 -0.010 0.000 2.342 23 W HA 0.327 4.988 4.660 0.001 0.000 0.530 23 W C 0.449 176.911 176.519 -0.095 0.000 1.880 23 W CA -0.306 57.022 57.345 -0.028 0.000 2.052 23 W CB 0.028 29.526 29.460 0.064 0.000 2.206 23 W HN 0.335 nan 8.180 nan 0.000 0.741 24 H N 0.674 119.739 119.070 -0.008 0.000 2.964 24 H HA -0.066 4.489 4.556 -0.001 0.000 0.328 24 H C -0.281 174.966 175.328 -0.136 0.000 1.030 24 H CA 0.074 55.812 56.048 -0.515 0.000 1.445 24 H CB -0.292 28.812 29.762 -1.097 0.000 1.449 24 H HN 0.286 nan 8.280 nan 0.000 0.581 25 W N 0.716 122.125 121.300 0.183 0.000 5.361 25 W HA -0.204 4.453 4.660 -0.006 0.000 0.385 25 W C -1.167 175.439 176.519 0.145 0.000 1.458 25 W CA 0.089 57.522 57.345 0.146 0.000 0.922 25 W CB -2.367 27.165 29.460 0.119 0.000 2.606 25 W HN 0.238 nan 8.180 nan 0.000 1.450 26 V N 0.605 120.676 119.914 0.262 0.000 2.546 26 V HA 0.285 4.403 4.120 -0.003 0.000 0.284 26 V C 0.729 176.966 176.094 0.239 0.000 1.050 26 V CA -0.235 62.192 62.300 0.211 0.000 0.981 26 V CB 1.825 33.721 31.823 0.123 0.000 0.990 26 V HN 0.183 nan 8.190 nan 0.000 0.474 27 H N 5.218 124.363 119.070 0.125 0.000 2.539 27 H HA 0.567 5.119 4.556 -0.006 0.000 0.332 27 H C -1.240 174.055 175.328 -0.054 0.000 1.031 27 H CA -0.899 55.207 56.048 0.096 0.000 1.206 27 H CB 1.344 31.239 29.762 0.221 0.000 1.446 27 H HN 0.540 nan 8.280 nan 0.000 0.496 28 I N 5.542 125.970 120.570 -0.236 0.000 2.362 28 I HA 0.139 4.307 4.170 -0.003 0.000 0.289 28 I C 0.229 176.085 176.117 -0.435 0.000 0.994 28 I CA -0.589 60.467 61.300 -0.407 0.000 1.158 28 I CB 1.191 39.069 38.000 -0.203 0.000 1.315 28 I HN 0.582 nan 8.210 nan 0.000 0.451 29 C N 4.015 122.984 119.300 -0.551 0.000 2.656 29 C HA 0.170 4.628 4.460 -0.003 0.000 0.391 29 C C 2.068 176.978 174.990 -0.133 0.000 1.300 29 C CA -0.217 58.637 59.018 -0.274 0.000 2.302 29 C CB 0.686 28.289 27.740 -0.229 0.000 2.655 29 C HN 1.032 nan 8.230 nan 0.000 0.656 30 G N 0.912 109.688 108.800 -0.040 0.000 2.448 30 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.219 30 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.219 30 G C 1.502 176.382 174.900 -0.033 0.000 1.127 30 G CA 0.951 46.038 45.100 -0.021 0.000 0.766 30 G HN 0.981 nan 8.290 nan 0.000 0.552 31 G N 0.128 108.905 108.800 -0.038 0.000 2.813 31 G HA2 0.407 4.365 3.960 -0.003 0.000 0.209 31 G HA3 0.407 4.365 3.960 -0.003 0.000 0.209 31 G C 0.824 175.695 174.900 -0.049 0.000 1.150 31 G CA 0.680 45.763 45.100 -0.029 0.000 0.785 31 G HN 0.665 nan 8.290 nan 0.000 0.535 32 A N 0.183 122.948 122.820 -0.092 0.000 2.386 32 A HA 0.574 4.892 4.320 -0.003 0.000 0.248 32 A C -0.014 177.524 177.584 -0.077 0.000 1.082 32 A CA -0.052 51.917 52.037 -0.113 0.000 0.789 32 A CB 0.416 19.307 19.000 -0.182 0.000 1.025 32 A HN 0.324 nan 8.150 nan 0.000 0.490 33 E N 0.413 120.574 120.200 -0.065 0.000 2.234 33 E HA 0.571 4.920 4.350 -0.003 0.000 0.266 33 E C -1.502 175.065 176.600 -0.056 0.000 0.877 33 E CA -0.234 56.138 56.400 -0.047 0.000 0.758 33 E CB 2.003 31.692 29.700 -0.017 0.000 1.170 33 E HN 0.558 nan 8.360 nan 0.000 0.415 34 I N 1.741 122.277 120.570 -0.057 0.000 2.533 34 I HA 0.341 4.510 4.170 -0.003 0.000 0.290 34 I C 0.678 176.771 176.117 -0.041 0.000 1.056 34 I CA -0.679 60.586 61.300 -0.058 0.000 1.057 34 I CB 2.028 39.983 38.000 -0.075 0.000 1.240 34 I HN 0.583 nan 8.210 nan 0.000 0.423 35 G N 4.415 113.199 108.800 -0.027 0.000 2.485 35 G HA2 0.313 4.272 3.960 -0.003 0.000 0.260 35 G HA3 0.313 4.272 3.960 -0.003 0.000 0.260 35 G C -0.325 174.569 174.900 -0.010 0.000 1.459 35 G CA -0.390 44.701 45.100 -0.014 0.000 1.060 35 G HN 0.629 nan 8.290 nan 0.000 0.546 36 E N -0.753 119.453 120.200 0.010 0.000 2.277 36 E HA 0.436 4.784 4.350 -0.003 0.000 0.274 36 E C 0.664 177.297 176.600 0.056 0.000 1.022 36 E CA 0.203 56.623 56.400 0.033 0.000 0.853 36 E CB 1.281 31.016 29.700 0.059 0.000 1.086 36 E HN 0.896 nan 8.360 nan 0.000 0.397 37 G N 1.714 110.565 108.800 0.084 0.000 2.143 37 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.248 37 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.248 37 G C 0.226 175.160 174.900 0.057 0.000 0.991 37 G CA -0.074 45.079 45.100 0.088 0.000 0.689 37 G HN 0.540 nan 8.290 nan 0.000 0.522 38 C N -0.183 119.136 119.300 0.033 0.000 2.500 38 C HA 0.825 5.283 4.460 -0.003 0.000 0.367 38 C C 1.086 176.094 174.990 0.029 0.000 1.283 38 C CA 0.381 59.409 59.018 0.017 0.000 2.456 38 C CB 1.573 29.306 27.740 -0.011 0.000 2.457 38 C HN 0.708 nan 8.230 nan 0.000 0.632 39 S N 0.787 116.508 115.700 0.036 0.000 2.594 39 S HA 0.754 5.223 4.470 -0.003 0.000 0.296 39 S C -1.521 173.128 174.600 0.082 0.000 1.124 39 S CA -0.457 57.803 58.200 0.098 0.000 1.011 39 S CB 0.381 63.671 63.200 0.150 0.000 1.016 39 S HN 0.479 nan 8.310 nan 0.000 0.485 40 L N 4.446 125.750 121.223 0.135 0.000 2.342 40 L HA 0.617 4.955 4.340 -0.003 0.000 0.276 40 L C 0.934 177.960 176.870 0.260 0.000 0.997 40 L CA -0.064 54.843 54.840 0.112 0.000 0.838 40 L CB 1.282 43.361 42.059 0.033 0.000 1.224 40 L HN 0.798 nan 8.230 nan 0.000 0.416 41 G N 1.353 110.260 108.800 0.179 0.000 2.621 41 G HA2 0.223 4.181 3.960 -0.003 0.000 0.271 41 G HA3 0.223 4.181 3.960 -0.003 0.000 0.271 41 G C -0.320 174.697 174.900 0.196 0.000 1.236 41 G CA -0.481 44.722 45.100 0.172 0.000 0.958 41 G HN 0.613 nan 8.290 nan 0.000 0.512 42 Q N -0.400 119.499 119.800 0.165 0.000 2.308 42 Q HA -0.095 4.244 4.340 -0.003 0.000 0.313 42 Q C 0.850 176.971 176.000 0.202 0.000 1.075 42 Q CA 1.036 56.965 55.803 0.211 0.000 0.995 42 Q CB -0.054 28.772 28.738 0.147 0.000 1.107 42 Q HN 0.736 nan 8.270 nan 0.000 0.380 43 N N 1.623 120.483 118.700 0.266 0.000 2.782 43 N HA -0.190 4.548 4.740 -0.003 0.000 0.251 43 N C -1.260 174.350 175.510 0.167 0.000 1.101 43 N CA 0.800 53.984 53.050 0.225 0.000 0.764 43 N CB -1.134 37.455 38.487 0.169 0.000 1.122 43 N HN 0.315 nan 8.380 nan 0.000 0.561 44 V N 0.885 120.888 119.914 0.148 0.000 2.872 44 V HA 0.243 4.362 4.120 -0.003 0.000 0.307 44 V C 0.519 176.696 176.094 0.139 0.000 1.072 44 V CA 0.539 62.900 62.300 0.101 0.000 1.148 44 V CB 0.364 32.220 31.823 0.054 0.000 0.954 44 V HN 0.271 nan 8.190 nan 0.000 0.490 45 F N 4.632 124.539 119.950 -0.071 0.000 2.520 45 F HA 0.733 5.257 4.527 -0.005 0.000 0.322 45 F C -0.637 175.042 175.800 -0.202 0.000 1.103 45 F CA -0.671 57.256 58.000 -0.122 0.000 0.926 45 F CB 1.800 40.708 39.000 -0.153 0.000 1.154 45 F HN 0.200 nan 8.300 nan 0.000 0.453 46 V N 5.775 124.954 119.914 -1.226 0.000 2.525 46 V HA 0.604 4.722 4.120 -0.003 0.000 0.299 46 V C 0.480 175.819 176.094 -1.260 0.000 1.034 46 V CA -0.533 61.184 62.300 -0.972 0.000 0.863 46 V CB 1.067 32.573 31.823 -0.527 0.000 0.999 46 V HN 1.067 nan 8.190 nan 0.000 0.423 47 G N 2.634 110.914 108.800 -0.866 0.000 2.570 47 G HA2 0.136 4.094 3.960 -0.003 0.000 0.276 47 G HA3 0.136 4.094 3.960 -0.003 0.000 0.276 47 G C 0.699 175.436 174.900 -0.271 0.000 1.346 47 G CA -0.279 44.568 45.100 -0.421 0.000 1.034 47 G HN 0.624 nan 8.290 nan 0.000 0.512 48 N N -0.644 117.994 118.700 -0.102 0.000 2.220 48 N HA -0.052 4.686 4.740 -0.003 0.000 0.182 48 N C 1.396 176.876 175.510 -0.050 0.000 1.023 48 N CA 0.425 53.437 53.050 -0.063 0.000 0.856 48 N CB 0.083 38.577 38.487 0.010 0.000 0.997 48 N HN 0.375 nan 8.380 nan 0.000 0.429 49 R N 1.546 122.028 120.500 -0.029 0.000 4.071 49 R HA 0.285 4.623 4.340 -0.003 0.000 0.220 49 R C -1.360 174.835 176.300 -0.175 0.000 1.614 49 R CA 0.019 56.121 56.100 0.004 0.000 1.505 49 R CB -0.275 30.083 30.300 0.096 0.000 1.384 49 R HN -0.165 nan 8.270 nan 0.000 0.758 50 V N 2.951 122.760 119.914 -0.175 0.000 2.733 50 V HA 0.452 4.570 4.120 -0.003 0.000 0.306 50 V C -0.542 175.483 176.094 -0.115 0.000 1.084 50 V CA -0.907 61.182 62.300 -0.352 0.000 0.905 50 V CB 2.317 33.932 31.823 -0.346 0.000 1.010 50 V HN 0.526 nan 8.190 nan 0.000 0.424 51 R N 4.433 124.928 120.500 -0.009 0.000 2.561 51 R HA 0.753 5.091 4.340 -0.003 0.000 0.297 51 R C -1.437 174.873 176.300 0.017 0.000 0.969 51 R CA -0.633 55.519 56.100 0.087 0.000 0.879 51 R CB 2.555 32.984 30.300 0.215 0.000 1.178 51 R HN 0.585 nan 8.270 nan 0.000 0.445 52 I N 1.700 122.253 120.570 -0.029 0.000 2.436 52 I HA 0.323 4.491 4.170 -0.003 0.000 0.289 52 I C 0.892 176.997 176.117 -0.020 0.000 1.010 52 I CA -0.546 60.727 61.300 -0.045 0.000 1.098 52 I CB 2.129 40.079 38.000 -0.084 0.000 1.266 52 I HN 0.724 nan 8.210 nan 0.000 0.434 53 G N 5.267 114.062 108.800 -0.009 0.000 2.514 53 G HA2 0.166 4.125 3.960 -0.003 0.000 0.245 53 G HA3 0.166 4.125 3.960 -0.003 0.000 0.245 53 G C -0.075 174.825 174.900 -0.000 0.000 1.488 53 G CA -0.484 44.616 45.100 -0.000 0.000 1.063 53 G HN 0.589 nan 8.290 nan 0.000 0.557 54 N N -0.027 118.679 118.700 0.010 0.000 2.473 54 N HA 0.286 5.025 4.740 -0.003 0.000 0.291 54 N C 0.501 176.027 175.510 0.027 0.000 1.083 54 N CA -0.410 52.652 53.050 0.020 0.000 0.951 54 N CB 1.642 40.147 38.487 0.030 0.000 1.164 54 N HN 0.665 nan 8.380 nan 0.000 0.480 55 R N -0.132 120.388 120.500 0.034 0.000 3.531 55 R HA -0.152 4.186 4.340 -0.003 0.000 0.280 55 R C -1.338 174.985 176.300 0.038 0.000 1.130 55 R CA 0.087 56.215 56.100 0.046 0.000 0.757 55 R CB -1.631 28.705 30.300 0.060 0.000 1.218 55 R HN 0.352 nan 8.270 nan 0.000 0.454 56 V N 1.805 121.727 119.914 0.013 0.000 2.461 56 V HA 0.201 4.320 4.120 -0.003 0.000 0.275 56 V C 0.683 176.752 176.094 -0.041 0.000 1.047 56 V CA 0.190 62.484 62.300 -0.011 0.000 0.955 56 V CB 1.511 33.318 31.823 -0.026 0.000 0.988 56 V HN 0.143 nan 8.190 nan 0.000 0.471 57 K N 6.048 126.384 120.400 -0.105 0.000 2.367 57 K HA 0.600 4.918 4.320 -0.003 0.000 0.263 57 K C -1.005 175.358 176.600 -0.395 0.000 1.000 57 K CA -0.326 55.826 56.287 -0.225 0.000 0.891 57 K CB 1.609 33.959 32.500 -0.251 0.000 1.117 57 K HN 0.549 nan 8.250 nan 0.000 0.443 58 I N 3.953 124.381 120.570 -0.238 0.000 2.382 58 I HA 0.123 4.291 4.170 -0.003 0.000 0.285 58 I C 0.294 176.314 176.117 -0.162 0.000 1.007 58 I CA -0.864 60.320 61.300 -0.192 0.000 1.142 58 I CB 1.299 39.249 38.000 -0.082 0.000 1.289 58 I HN 0.389 nan 8.210 nan 0.000 0.453 59 Q N 3.637 123.308 119.800 -0.214 0.000 2.397 59 Q HA 0.277 4.615 4.340 -0.003 0.000 0.193 59 Q C -0.163 175.807 176.000 -0.050 0.000 1.083 59 Q CA -0.501 55.224 55.803 -0.129 0.000 1.108 59 Q CB 0.384 29.047 28.738 -0.126 0.000 1.172 59 Q HN 0.418 nan 8.270 nan 0.000 0.617 60 N N 2.062 120.745 118.700 -0.029 0.000 2.395 60 N HA -0.051 4.687 4.740 -0.003 0.000 0.246 60 N C -0.084 175.431 175.510 0.008 0.000 1.246 60 N CA 0.315 53.368 53.050 0.005 0.000 0.879 60 N CB 0.026 38.511 38.487 -0.002 0.000 1.098 60 N HN 0.427 nan 8.380 nan 0.000 0.444 61 N N -1.640 117.081 118.700 0.034 0.000 2.776 61 N HA -0.160 4.578 4.740 -0.003 0.000 0.250 61 N C -1.270 174.248 175.510 0.013 0.000 1.112 61 N CA 0.405 53.472 53.050 0.029 0.000 0.733 61 N CB -1.485 37.010 38.487 0.014 0.000 1.097 61 N HN 0.210 nan 8.380 nan 0.000 0.558 62 V N 0.650 120.573 119.914 0.014 0.000 2.394 62 V HA 0.355 4.473 4.120 -0.003 0.000 0.282 62 V C 0.536 176.645 176.094 0.025 0.000 1.031 62 V CA -0.461 61.848 62.300 0.014 0.000 0.881 62 V CB 1.984 33.816 31.823 0.015 0.000 0.982 62 V HN 0.170 nan 8.190 nan 0.000 0.451 63 S N 3.961 119.654 115.700 -0.012 0.000 2.423 63 S HA 0.351 4.819 4.470 -0.003 0.000 0.317 63 S C -0.094 174.384 174.600 -0.204 0.000 1.065 63 S CA -0.460 57.638 58.200 -0.169 0.000 1.111 63 S CB 1.203 64.077 63.200 -0.542 0.000 0.968 63 S HN 0.471 nan 8.310 nan 0.000 0.474 64 V N 5.512 125.321 119.914 -0.174 0.000 2.267 64 V HA 0.196 4.315 4.120 -0.003 0.000 0.254 64 V C -0.411 175.511 176.094 -0.287 0.000 1.144 64 V CA -0.528 61.618 62.300 -0.257 0.000 0.992 64 V CB -1.412 30.227 31.823 -0.306 0.000 1.199 64 V HN 0.690 nan 8.190 nan 0.000 0.493 65 Y N 1.056 121.341 120.300 -0.025 0.000 2.385 65 Y HA 0.147 4.695 4.550 -0.003 0.000 0.346 65 Y C 1.228 177.018 175.900 -0.184 0.000 1.270 65 Y CA -0.510 57.596 58.100 0.011 0.000 1.472 65 Y CB 0.201 38.650 38.460 -0.018 0.000 1.354 65 Y HN 0.514 nan 8.280 nan 0.000 0.611 66 D N 2.258 122.708 120.400 0.082 0.000 2.629 66 D HA -0.111 4.528 4.640 -0.003 0.000 0.228 66 D C 0.241 176.440 176.300 -0.168 0.000 1.127 66 D CA 1.104 55.076 54.000 -0.046 0.000 0.855 66 D CB 0.034 40.897 40.800 0.105 0.000 1.180 66 D HN 0.589 nan 8.370 nan 0.000 0.484 67 N N -0.312 118.219 118.700 -0.281 0.000 2.999 67 N HA -0.149 4.590 4.740 -0.003 0.000 0.242 67 N C -0.932 174.279 175.510 -0.498 0.000 1.016 67 N CA 0.308 53.225 53.050 -0.222 0.000 0.894 67 N CB -1.296 37.236 38.487 0.075 0.000 1.113 67 N HN 0.153 nan 8.380 nan 0.000 0.555 68 V N 1.130 120.542 119.914 -0.837 0.000 2.459 68 V HA 0.677 4.795 4.120 -0.003 0.000 0.295 68 V C -0.238 175.193 176.094 -1.104 0.000 1.029 68 V CA -0.408 61.422 62.300 -0.783 0.000 0.874 68 V CB 1.275 32.618 31.823 -0.800 0.000 0.985 68 V HN 0.092 nan 8.190 nan 0.000 0.438 69 F N 4.800 124.626 119.950 -0.208 0.000 2.536 69 F HA 0.647 5.172 4.527 -0.003 0.000 0.322 69 F C -0.342 175.377 175.800 -0.134 0.000 1.144 69 F CA -0.646 57.267 58.000 -0.145 0.000 0.924 69 F CB 1.615 40.564 39.000 -0.085 0.000 1.181 69 F HN 0.149 nan 8.300 nan 0.000 0.438 70 L N 3.473 124.701 121.223 0.008 0.000 2.319 70 L HA 0.483 4.821 4.340 -0.003 0.000 0.281 70 L C 0.069 176.944 176.870 0.008 0.000 1.005 70 L CA -0.697 54.134 54.840 -0.015 0.000 0.828 70 L CB 1.570 43.593 42.059 -0.060 0.000 1.227 70 L HN 0.622 nan 8.230 nan 0.000 0.415 71 E N 1.393 121.597 120.200 0.006 0.000 2.397 71 E HA 0.076 4.424 4.350 -0.003 0.000 0.254 71 E C -0.722 175.867 176.600 -0.018 0.000 1.231 71 E CA -0.747 55.649 56.400 -0.007 0.000 0.954 71 E CB 0.754 30.442 29.700 -0.021 0.000 1.024 71 E HN 0.440 nan 8.360 nan 0.000 0.481 72 D N 1.469 121.861 120.400 -0.013 0.000 2.506 72 D HA -0.050 4.588 4.640 -0.003 0.000 0.234 72 D C -0.157 176.131 176.300 -0.020 0.000 1.143 72 D CA 0.772 54.770 54.000 -0.003 0.000 0.871 72 D CB 0.243 41.052 40.800 0.014 0.000 1.190 72 D HN 0.353 nan 8.370 nan 0.000 0.459 73 D N -0.671 119.734 120.400 0.007 0.000 3.090 73 D HA -0.161 4.478 4.640 -0.003 0.000 0.215 73 D C -0.294 176.011 176.300 0.008 0.000 1.140 73 D CA 0.390 54.406 54.000 0.025 0.000 0.937 73 D CB -1.321 39.501 40.800 0.036 0.000 1.108 73 D HN 0.117 nan 8.370 nan 0.000 0.420 74 V N 0.359 120.270 119.914 -0.004 0.000 2.811 74 V HA 0.285 4.403 4.120 -0.003 0.000 0.302 74 V C 0.431 176.568 176.094 0.073 0.000 1.063 74 V CA -0.046 62.261 62.300 0.013 0.000 1.088 74 V CB 0.962 32.787 31.823 0.002 0.000 0.982 74 V HN 0.144 nan 8.190 nan 0.000 0.485 75 F N 3.948 123.866 119.950 -0.055 0.000 2.477 75 F HA 0.496 5.023 4.527 -0.001 0.000 0.335 75 F C -0.118 175.645 175.800 -0.062 0.000 1.130 75 F CA -0.534 57.435 58.000 -0.051 0.000 0.948 75 F CB 0.930 39.886 39.000 -0.074 0.000 1.154 75 F HN 0.419 nan 8.300 nan 0.000 0.439 76 C N 5.449 124.579 119.300 -0.285 0.000 2.251 76 C HA 0.637 5.096 4.460 -0.003 0.000 0.323 76 C C 1.036 175.887 174.990 -0.232 0.000 1.241 76 C CA -0.867 58.060 59.018 -0.151 0.000 1.601 76 C CB -0.282 27.420 27.740 -0.063 0.000 2.251 76 C HN 1.037 nan 8.230 nan 0.000 0.488 77 G N 3.994 112.787 108.800 -0.011 0.000 2.667 77 G HA2 0.401 4.360 3.960 -0.003 0.000 0.250 77 G HA3 0.401 4.360 3.960 -0.003 0.000 0.250 77 G C -2.707 172.185 174.900 -0.013 0.000 1.212 77 G CA -0.674 44.481 45.100 0.093 0.000 0.874 77 G HN 0.478 nan 8.290 nan 0.000 0.561 78 P HA 0.094 nan 4.420 nan 0.000 0.260 78 P C 0.354 177.640 177.300 -0.024 0.000 1.185 78 P CA 0.675 63.770 63.100 -0.008 0.000 0.763 78 P CB 0.759 32.466 31.700 0.012 0.000 0.776 79 S N -0.605 115.076 115.700 -0.033 0.000 3.476 79 S HA -0.228 4.240 4.470 -0.003 0.000 0.309 79 S C 0.537 175.099 174.600 -0.062 0.000 1.222 79 S CA 1.170 59.349 58.200 -0.035 0.000 0.922 79 S CB -2.055 61.132 63.200 -0.022 0.000 1.023 79 S HN 0.680 nan 8.310 nan 0.000 0.591 80 M N -0.381 119.159 119.600 -0.100 0.000 2.232 80 M HA 0.617 5.095 4.480 -0.003 0.000 0.321 80 M C -0.253 175.918 176.300 -0.215 0.000 1.101 80 M CA -0.041 55.155 55.300 -0.174 0.000 1.181 80 M CB 0.348 32.807 32.600 -0.234 0.000 1.432 80 M HN -0.024 nan 8.290 nan 0.000 0.457 81 V N 2.777 122.533 119.914 -0.263 0.000 2.483 81 V HA 0.541 4.659 4.120 -0.003 0.000 0.297 81 V C -0.875 175.078 176.094 -0.235 0.000 1.027 81 V CA -0.425 61.778 62.300 -0.162 0.000 0.855 81 V CB 1.082 32.877 31.823 -0.047 0.000 0.995 81 V HN 0.795 nan 8.190 nan 0.000 0.424 82 F N 2.329 122.329 119.950 0.083 0.000 2.408 82 F HA 0.803 5.328 4.527 -0.002 0.000 0.325 82 F C 0.853 176.753 175.800 0.166 0.000 1.082 82 F CA -0.303 57.757 58.000 0.101 0.000 1.032 82 F CB 2.075 41.130 39.000 0.091 0.000 1.259 82 F HN 0.585 nan 8.300 nan 0.000 0.503 83 T N -1.888 112.846 114.554 0.299 0.000 2.883 83 T HA 0.428 4.776 4.350 -0.003 0.000 0.296 83 T C -0.436 174.271 174.700 0.013 0.000 1.117 83 T CA -0.803 61.347 62.100 0.084 0.000 1.006 83 T CB 1.898 70.779 68.868 0.021 0.000 1.191 83 T HN 0.590 nan 8.240 nan 0.000 0.508 84 N N -0.917 117.684 118.700 -0.164 0.000 2.082 84 N HA 0.226 4.964 4.740 -0.003 0.000 0.228 84 N C -0.858 174.536 175.510 -0.193 0.000 1.341 84 N CA -0.252 52.645 53.050 -0.254 0.000 0.873 84 N CB 0.606 38.758 38.487 -0.559 0.000 1.137 84 N HN 0.475 nan 8.380 nan 0.000 0.505 85 V N 1.813 121.677 119.914 -0.083 0.000 2.588 85 V HA 0.280 4.399 4.120 -0.003 0.000 0.304 85 V C 0.145 176.301 176.094 0.104 0.000 1.042 85 V CA -0.865 61.480 62.300 0.075 0.000 0.877 85 V CB 1.629 33.495 31.823 0.072 0.000 0.996 85 V HN 0.123 nan 8.190 nan 0.000 0.425 86 Y N 4.505 124.822 120.300 0.029 0.000 2.184 86 Y HA -0.035 4.513 4.550 -0.003 0.000 0.290 86 Y C 1.467 177.375 175.900 0.014 0.000 1.129 86 Y CA 1.849 59.962 58.100 0.022 0.000 1.144 86 Y CB 0.564 39.044 38.460 0.033 0.000 0.995 86 Y HN 0.784 nan 8.280 nan 0.000 0.513 87 N N 0.270 119.039 118.700 0.115 0.000 2.723 87 N HA 0.221 4.959 4.740 -0.003 0.000 0.290 87 N C -3.288 172.240 175.510 0.030 0.000 1.882 87 N CA -1.745 51.322 53.050 0.028 0.000 0.851 87 N CB -0.102 38.459 38.487 0.124 0.000 1.234 87 N HN 0.089 nan 8.380 nan 0.000 0.491 88 P HA 0.149 nan 4.420 nan 0.000 0.265 88 P C -0.447 176.853 177.300 -0.001 0.000 1.193 88 P CA 0.087 63.191 63.100 0.005 0.000 0.765 88 P CB 0.948 32.634 31.700 -0.022 0.000 0.823 89 R N 1.851 122.357 120.500 0.009 0.000 2.575 89 R HA 0.433 4.772 4.340 -0.003 0.000 0.293 89 R C 0.987 177.289 176.300 0.003 0.000 0.983 89 R CA -0.770 55.332 56.100 0.003 0.000 0.887 89 R CB 1.942 32.247 30.300 0.008 0.000 1.184 89 R HN 0.476 nan 8.270 nan 0.000 0.445 90 A N 2.053 124.871 122.820 -0.003 0.000 1.933 90 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 90 A C 1.546 179.131 177.584 0.001 0.000 1.175 90 A CA 2.103 54.138 52.037 -0.003 0.000 0.628 90 A CB -0.158 18.838 19.000 -0.007 0.000 0.814 90 A HN 0.701 nan 8.150 nan 0.000 0.444 91 A N -1.100 121.722 122.820 0.002 0.000 2.278 91 A HA 0.475 4.793 4.320 -0.003 0.000 0.212 91 A C 0.530 178.117 177.584 0.005 0.000 1.213 91 A CA 0.057 52.096 52.037 0.003 0.000 0.840 91 A CB -0.326 18.675 19.000 0.002 0.000 0.866 91 A HN 0.403 nan 8.150 nan 0.000 0.489 92 I N 0.773 121.348 120.570 0.008 0.000 2.420 92 I HA 0.173 4.341 4.170 -0.003 0.000 0.282 92 I C -0.509 175.616 176.117 0.014 0.000 1.019 92 I CA -0.422 60.884 61.300 0.011 0.000 1.130 92 I CB 1.546 39.555 38.000 0.015 0.000 1.262 92 I HN 0.118 nan 8.210 nan 0.000 0.454 93 E N 6.134 126.338 120.200 0.007 0.000 2.366 93 E HA 0.140 4.488 4.350 -0.003 0.000 0.266 93 E C 0.218 176.816 176.600 -0.003 0.000 1.015 93 E CA 0.229 56.631 56.400 0.002 0.000 0.906 93 E CB 1.046 30.740 29.700 -0.010 0.000 0.979 93 E HN 0.475 nan 8.360 nan 0.000 0.443 94 R N 2.631 123.135 120.500 0.007 0.000 2.616 94 R HA 0.085 4.423 4.340 -0.003 0.000 0.427 94 R C 1.130 177.368 176.300 -0.103 0.000 1.030 94 R CA -0.117 55.989 56.100 0.010 0.000 1.133 94 R CB 0.437 30.789 30.300 0.086 0.000 1.444 94 R HN 0.338 nan 8.270 nan 0.000 0.578 95 K N 0.302 120.544 120.400 -0.263 0.000 2.063 95 K HA -0.140 4.178 4.320 -0.003 0.000 0.208 95 K C 1.811 178.033 176.600 -0.629 0.000 1.048 95 K CA 1.895 57.731 56.287 -0.753 0.000 0.928 95 K CB -0.081 32.152 32.500 -0.446 0.000 0.713 95 K HN 0.009 nan 8.250 nan 0.000 0.442 96 S N 0.785 116.319 115.700 -0.278 0.000 2.547 96 S HA -0.105 4.363 4.470 -0.003 0.000 0.235 96 S C 1.135 175.679 174.600 -0.094 0.000 0.980 96 S CA 0.998 59.102 58.200 -0.160 0.000 0.941 96 S CB -0.005 63.142 63.200 -0.089 0.000 0.763 96 S HN 0.262 nan 8.310 nan 0.000 0.532 97 E N -0.280 119.877 120.200 -0.071 0.000 2.660 97 E HA 0.191 4.539 4.350 -0.003 0.000 0.216 97 E C -0.846 175.848 176.600 0.156 0.000 0.986 97 E CA -0.481 55.941 56.400 0.036 0.000 1.037 97 E CB 0.385 30.114 29.700 0.049 0.000 1.041 97 E HN 0.438 nan 8.360 nan 0.000 0.480 98 Y N 1.537 121.859 120.300 0.036 0.000 2.683 98 Y HA 0.039 4.587 4.550 -0.004 0.000 0.340 98 Y C 0.866 176.799 175.900 0.055 0.000 1.245 98 Y CA 0.127 58.255 58.100 0.047 0.000 1.485 98 Y CB 0.247 38.736 38.460 0.048 0.000 1.328 98 Y HN -0.110 nan 8.280 nan 0.000 0.603 99 R N 1.819 122.450 120.500 0.219 0.000 2.562 99 R HA 0.280 4.618 4.340 -0.003 0.000 0.298 99 R C -1.056 175.331 176.300 0.145 0.000 0.961 99 R CA -1.117 55.072 56.100 0.147 0.000 0.881 99 R CB 1.450 31.815 30.300 0.109 0.000 1.159 99 R HN 0.535 nan 8.270 nan 0.000 0.450 100 D N 1.376 121.872 120.400 0.160 0.000 2.372 100 D HA 0.111 4.750 4.640 -0.003 0.000 0.243 100 D C -0.280 176.119 176.300 0.166 0.000 1.121 100 D CA 0.569 54.696 54.000 0.212 0.000 0.898 100 D CB 1.258 42.208 40.800 0.251 0.000 1.202 100 D HN 0.287 nan 8.370 nan 0.000 0.428 101 T N 2.158 116.806 114.554 0.157 0.000 2.809 101 T HA 0.516 4.864 4.350 -0.003 0.000 0.284 101 T C 0.218 175.008 174.700 0.150 0.000 0.992 101 T CA -0.497 61.681 62.100 0.130 0.000 0.957 101 T CB 0.526 69.459 68.868 0.108 0.000 0.942 101 T HN 0.141 nan 8.240 nan 0.000 0.439 102 I N 3.225 123.885 120.570 0.149 0.000 2.406 102 I HA 0.470 4.639 4.170 -0.003 0.000 0.290 102 I C -0.571 175.606 176.117 0.099 0.000 0.999 102 I CA -1.106 60.280 61.300 0.143 0.000 1.124 102 I CB 1.952 40.015 38.000 0.105 0.000 1.289 102 I HN 0.258 nan 8.210 nan 0.000 0.441 103 V N 6.529 126.492 119.914 0.082 0.000 2.357 103 V HA 0.446 4.565 4.120 -0.003 0.000 0.284 103 V C 0.307 176.411 176.094 0.017 0.000 1.018 103 V CA -0.862 61.475 62.300 0.063 0.000 0.841 103 V CB 1.190 33.073 31.823 0.099 0.000 0.991 103 V HN 0.623 nan 8.190 nan 0.000 0.437 104 R N 2.303 122.795 120.500 -0.013 0.000 2.583 104 R HA 0.285 4.623 4.340 -0.003 0.000 0.268 104 R C 0.352 176.574 176.300 -0.129 0.000 1.101 104 R CA -0.623 55.446 56.100 -0.052 0.000 1.180 104 R CB 0.485 30.758 30.300 -0.046 0.000 1.128 104 R HN 0.826 nan 8.270 nan 0.000 0.568 105 Q N 0.215 119.922 119.800 -0.154 0.000 2.304 105 Q HA 0.002 4.340 4.340 -0.003 0.000 0.315 105 Q C 0.572 176.220 176.000 -0.587 0.000 1.075 105 Q CA 1.530 57.184 55.803 -0.248 0.000 0.988 105 Q CB 0.104 28.746 28.738 -0.161 0.000 1.146 105 Q HN 0.826 nan 8.270 nan 0.000 0.383 106 G N 2.124 110.616 108.800 -0.514 0.000 2.205 106 G HA2 -0.339 3.620 3.960 -0.003 0.000 0.261 106 G HA3 -0.339 3.620 3.960 -0.003 0.000 0.261 106 G C 0.231 174.877 174.900 -0.424 0.000 0.980 106 G CA 0.105 44.745 45.100 -0.767 0.000 0.632 106 G HN 1.073 nan 8.290 nan 0.000 0.533 107 A N -0.027 122.620 122.820 -0.289 0.000 2.483 107 A HA 0.598 4.917 4.320 -0.003 0.000 0.238 107 A C 0.611 178.150 177.584 -0.074 0.000 1.070 107 A CA 1.494 53.453 52.037 -0.130 0.000 0.770 107 A CB 0.355 19.307 19.000 -0.081 0.000 1.008 107 A HN 0.800 nan 8.150 nan 0.000 0.497 108 T N 2.587 117.060 114.554 -0.135 0.000 2.792 108 T HA 0.524 4.873 4.350 -0.003 0.000 0.280 108 T C -0.447 174.051 174.700 -0.336 0.000 0.990 108 T CA -0.134 61.805 62.100 -0.269 0.000 0.960 108 T CB 0.494 68.959 68.868 -0.670 0.000 0.939 108 T HN 0.435 nan 8.240 nan 0.000 0.439 109 L N 3.294 124.419 121.223 -0.164 0.000 2.295 109 L HA 0.522 4.860 4.340 -0.003 0.000 0.281 109 L C 1.200 177.986 176.870 -0.141 0.000 1.018 109 L CA -0.955 53.790 54.840 -0.159 0.000 0.841 109 L CB 0.982 42.965 42.059 -0.126 0.000 1.218 109 L HN 0.723 nan 8.230 nan 0.000 0.424 110 G N 2.094 110.785 108.800 -0.183 0.000 2.664 110 G HA2 0.367 4.325 3.960 -0.003 0.000 0.242 110 G HA3 0.367 4.325 3.960 -0.003 0.000 0.242 110 G C 0.377 175.256 174.900 -0.036 0.000 1.225 110 G CA -0.236 44.808 45.100 -0.094 0.000 0.849 110 G HN 0.787 nan 8.290 nan 0.000 0.581 111 A N 0.988 123.815 122.820 0.010 0.000 2.584 111 A HA 0.245 4.564 4.320 -0.003 0.000 0.239 111 A C 1.373 178.945 177.584 -0.019 0.000 1.043 111 A CA 0.873 52.913 52.037 0.006 0.000 0.756 111 A CB -0.299 18.717 19.000 0.026 0.000 0.963 111 A HN 1.481 nan 8.150 nan 0.000 0.511 112 N N -0.939 117.738 118.700 -0.039 0.000 2.741 112 N HA -0.197 4.541 4.740 -0.003 0.000 0.251 112 N C 0.250 175.727 175.510 -0.056 0.000 1.112 112 N CA 1.182 54.206 53.050 -0.044 0.000 0.750 112 N CB -2.210 36.262 38.487 -0.025 0.000 1.119 112 N HN 1.279 nan 8.380 nan 0.000 0.561 113 C N -1.931 117.323 119.300 -0.077 0.000 2.553 113 C HA 0.800 5.258 4.460 -0.003 0.000 0.345 113 C C 0.836 175.753 174.990 -0.121 0.000 1.369 113 C CA -0.336 58.631 59.018 -0.085 0.000 2.447 113 C CB 0.872 28.558 27.740 -0.091 0.000 2.358 113 C HN 0.454 nan 8.230 nan 0.000 0.676 114 T N 0.897 115.389 114.554 -0.104 0.000 2.916 114 T HA 0.542 4.890 4.350 -0.003 0.000 0.298 114 T C -0.931 173.718 174.700 -0.085 0.000 1.031 114 T CA -0.340 61.698 62.100 -0.104 0.000 0.993 114 T CB 1.528 70.360 68.868 -0.060 0.000 1.045 114 T HN 0.710 nan 8.240 nan 0.000 0.454 115 V N 3.412 123.276 119.914 -0.083 0.000 2.334 115 V HA 0.325 4.443 4.120 -0.003 0.000 0.281 115 V C 0.218 176.350 176.094 0.064 0.000 1.016 115 V CA -0.832 61.470 62.300 0.003 0.000 0.832 115 V CB 1.417 33.264 31.823 0.041 0.000 0.999 115 V HN 0.776 nan 8.190 nan 0.000 0.439 116 V N 4.758 124.708 119.914 0.059 0.000 2.521 116 V HA 0.051 4.170 4.120 -0.003 0.000 0.286 116 V C 0.962 177.143 176.094 0.146 0.000 1.034 116 V CA -0.511 61.837 62.300 0.079 0.000 1.045 116 V CB 0.694 32.548 31.823 0.053 0.000 0.974 116 V HN 1.143 nan 8.190 nan 0.000 0.480 117 C N 3.843 123.237 119.300 0.157 0.000 2.597 117 C HA 0.556 5.015 4.460 -0.003 0.000 0.412 117 C C 1.613 176.714 174.990 0.185 0.000 1.348 117 C CA 0.174 59.290 59.018 0.164 0.000 1.769 117 C CB -0.801 27.014 27.740 0.124 0.000 2.641 117 C HN 1.678 nan 8.230 nan 0.000 0.612 118 G N 1.657 110.540 108.800 0.138 0.000 2.232 118 G HA2 0.170 4.128 3.960 -0.003 0.000 0.226 118 G HA3 0.170 4.128 3.960 -0.003 0.000 0.226 118 G C 0.340 175.298 174.900 0.097 0.000 0.996 118 G CA 0.199 45.361 45.100 0.104 0.000 0.626 118 G HN 2.082 nan 8.290 nan 0.000 0.509 119 A N 0.367 123.256 122.820 0.115 0.000 2.407 119 A HA 0.666 4.984 4.320 -0.003 0.000 0.248 119 A C 0.508 178.151 177.584 0.099 0.000 1.082 119 A CA 1.301 53.398 52.037 0.101 0.000 0.785 119 A CB 0.428 19.490 19.000 0.104 0.000 1.020 119 A HN 0.741 nan 8.150 nan 0.000 0.489 120 T N 2.301 116.904 114.554 0.082 0.000 2.794 120 T HA 0.533 4.882 4.350 -0.003 0.000 0.280 120 T C -0.256 174.487 174.700 0.071 0.000 0.987 120 T CA 0.047 62.193 62.100 0.076 0.000 0.993 120 T CB 0.540 69.445 68.868 0.061 0.000 0.939 120 T HN 0.421 nan 8.240 nan 0.000 0.449 121 I N 2.721 123.333 120.570 0.069 0.000 2.362 121 I HA 0.430 4.598 4.170 -0.003 0.000 0.289 121 I C 1.140 177.275 176.117 0.029 0.000 0.994 121 I CA -0.741 60.592 61.300 0.055 0.000 1.158 121 I CB 1.396 39.433 38.000 0.061 0.000 1.315 121 I HN 0.685 nan 8.210 nan 0.000 0.451 122 G N 5.448 114.266 108.800 0.029 0.000 2.634 122 G HA2 0.304 4.263 3.960 -0.003 0.000 0.255 122 G HA3 0.304 4.263 3.960 -0.003 0.000 0.255 122 G C -0.034 174.820 174.900 -0.078 0.000 1.205 122 G CA -0.659 44.442 45.100 0.002 0.000 0.884 122 G HN 0.586 nan 8.290 nan 0.000 0.549 123 R N -0.523 119.899 120.500 -0.130 0.000 2.538 123 R HA 0.076 4.414 4.340 -0.003 0.000 0.282 123 R C -0.348 175.742 176.300 -0.351 0.000 1.009 123 R CA 0.277 56.228 56.100 -0.248 0.000 1.063 123 R CB -0.088 30.127 30.300 -0.143 0.000 0.945 123 R HN 0.651 nan 8.270 nan 0.000 0.414 124 Y N -1.519 118.644 120.300 -0.229 0.000 4.604 124 Y HA -0.341 4.208 4.550 -0.002 0.000 0.230 124 Y C 0.780 176.655 175.900 -0.042 0.000 1.066 124 Y CA 0.492 58.498 58.100 -0.155 0.000 1.990 124 Y CB -2.201 36.149 38.460 -0.184 0.000 1.619 124 Y HN 0.815 nan 8.280 nan 0.000 0.649 125 A N 0.057 122.893 122.820 0.026 0.000 2.475 125 A HA 0.418 4.737 4.320 -0.003 0.000 0.239 125 A C -0.342 177.357 177.584 0.192 0.000 1.087 125 A CA 0.611 52.725 52.037 0.128 0.000 0.779 125 A CB 0.202 19.244 19.000 0.071 0.000 1.036 125 A HN 0.499 nan 8.150 nan 0.000 0.506 126 F N 1.268 121.259 119.950 0.067 0.000 2.612 126 F HA 0.481 5.007 4.527 -0.002 0.000 0.332 126 F C -0.718 175.094 175.800 0.020 0.000 1.167 126 F CA -0.621 57.407 58.000 0.047 0.000 0.970 126 F CB 1.781 40.814 39.000 0.056 0.000 1.234 126 F HN 0.318 nan 8.300 nan 0.000 0.453 127 V N 5.946 125.861 119.914 0.001 0.000 2.350 127 V HA 0.442 4.560 4.120 -0.003 0.000 0.276 127 V C 0.808 176.951 176.094 0.083 0.000 1.028 127 V CA -0.547 61.779 62.300 0.044 0.000 0.860 127 V CB 0.938 32.734 31.823 -0.044 0.000 0.990 127 V HN 0.894 nan 8.190 nan 0.000 0.453 128 G N 3.800 112.720 108.800 0.201 0.000 2.559 128 G HA2 0.395 4.354 3.960 -0.003 0.000 0.235 128 G HA3 0.395 4.354 3.960 -0.003 0.000 0.235 128 G C 0.509 175.465 174.900 0.095 0.000 1.266 128 G CA 0.148 45.376 45.100 0.212 0.000 0.847 128 G HN 1.182 nan 8.290 nan 0.000 0.583 129 A N 0.149 123.027 122.820 0.097 0.000 2.565 129 A HA 0.488 4.806 4.320 -0.003 0.000 0.237 129 A C 1.806 179.402 177.584 0.020 0.000 1.053 129 A CA 1.321 53.384 52.037 0.042 0.000 0.755 129 A CB -0.454 18.573 19.000 0.047 0.000 0.980 129 A HN 2.678 nan 8.150 nan 0.000 0.506 130 G N 0.736 109.535 108.800 -0.003 0.000 2.189 130 G HA2 0.091 4.049 3.960 -0.003 0.000 0.267 130 G HA3 0.091 4.049 3.960 -0.003 0.000 0.267 130 G C 0.689 175.582 174.900 -0.013 0.000 0.975 130 G CA 0.831 45.924 45.100 -0.011 0.000 0.644 130 G HN 2.244 nan 8.290 nan 0.000 0.537 131 A N -0.874 121.940 122.820 -0.009 0.000 2.386 131 A HA 0.650 4.969 4.320 -0.003 0.000 0.246 131 A C 0.419 177.991 177.584 -0.021 0.000 1.089 131 A CA 0.569 52.601 52.037 -0.008 0.000 0.790 131 A CB 0.977 19.979 19.000 0.003 0.000 1.042 131 A HN 1.151 nan 8.150 nan 0.000 0.497 132 V N 2.201 122.105 119.914 -0.016 0.000 2.326 132 V HA 0.263 4.381 4.120 -0.003 0.000 0.281 132 V C -0.324 175.765 176.094 -0.008 0.000 1.015 132 V CA -0.460 61.828 62.300 -0.020 0.000 0.823 132 V CB 1.204 33.015 31.823 -0.021 0.000 1.009 132 V HN 0.589 nan 8.190 nan 0.000 0.436 133 V N 6.041 125.952 119.914 -0.005 0.000 2.408 133 V HA 0.292 4.410 4.120 -0.003 0.000 0.267 133 V C 0.783 176.896 176.094 0.033 0.000 1.047 133 V CA -0.245 62.064 62.300 0.015 0.000 0.937 133 V CB 1.174 33.007 31.823 0.017 0.000 0.999 133 V HN 1.047 nan 8.190 nan 0.000 0.472 134 N N 4.113 122.838 118.700 0.042 0.000 2.299 134 N HA 0.156 4.894 4.740 -0.003 0.000 0.246 134 N C -0.288 175.272 175.510 0.083 0.000 1.254 134 N CA -0.562 52.530 53.050 0.070 0.000 0.879 134 N CB 0.734 39.254 38.487 0.055 0.000 1.214 134 N HN 0.795 nan 8.380 nan 0.000 0.510 135 K N -1.146 119.294 120.400 0.066 0.000 2.555 135 K HA 0.405 4.723 4.320 -0.003 0.000 0.279 135 K C -1.601 175.035 176.600 0.060 0.000 0.986 135 K CA -0.733 55.593 56.287 0.064 0.000 0.880 135 K CB 0.915 33.446 32.500 0.052 0.000 1.474 135 K HN -0.339 nan 8.250 nan 0.000 0.433 136 D N 0.881 121.317 120.400 0.060 0.000 2.423 136 D HA 0.153 4.791 4.640 -0.003 0.000 0.238 136 D C -0.545 175.791 176.300 0.059 0.000 1.142 136 D CA -0.020 54.017 54.000 0.062 0.000 0.884 136 D CB 1.107 41.944 40.800 0.062 0.000 1.199 136 D HN 0.279 nan 8.370 nan 0.000 0.438 137 V N 3.911 123.863 119.914 0.063 0.000 2.378 137 V HA 0.276 4.394 4.120 -0.003 0.000 0.288 137 V C -2.099 174.050 176.094 0.091 0.000 1.016 137 V CA -1.643 60.694 62.300 0.063 0.000 0.840 137 V CB 1.755 33.611 31.823 0.054 0.000 0.994 137 V HN 0.402 nan 8.190 nan 0.000 0.431 138 P HA 0.123 nan 4.420 nan 0.000 0.270 138 P C -0.570 176.873 177.300 0.237 0.000 1.223 138 P CA -0.357 62.868 63.100 0.209 0.000 0.785 138 P CB 0.409 32.306 31.700 0.327 0.000 0.923 139 D N 1.644 122.176 120.400 0.220 0.000 2.533 139 D HA -0.036 4.602 4.640 -0.003 0.000 0.236 139 D C 0.606 177.121 176.300 0.357 0.000 1.137 139 D CA 0.765 54.824 54.000 0.099 0.000 0.867 139 D CB -0.443 40.409 40.800 0.087 0.000 1.170 139 D HN 0.409 nan 8.370 nan 0.000 0.474 140 F N -1.667 118.519 119.950 0.394 0.000 2.748 140 F HA -0.301 4.225 4.527 -0.002 0.000 0.370 140 F C 0.991 177.093 175.800 0.503 0.000 0.620 140 F CA 0.496 58.766 58.000 0.450 0.000 1.233 140 F CB -1.728 37.509 39.000 0.396 0.000 1.708 140 F HN 0.416 nan 8.300 nan 0.000 0.298 141 A N 1.051 124.143 122.820 0.453 0.000 2.440 141 A HA 0.533 4.851 4.320 -0.003 0.000 0.251 141 A C -0.276 177.362 177.584 0.089 0.000 1.089 141 A CA -0.185 51.908 52.037 0.094 0.000 0.779 141 A CB 0.595 19.561 19.000 -0.057 0.000 1.022 141 A HN 0.404 nan 8.150 nan 0.000 0.492 142 L N 4.608 125.814 121.223 -0.027 0.000 2.257 142 L HA 0.593 4.931 4.340 -0.003 0.000 0.290 142 L C -0.202 176.650 176.870 -0.031 0.000 1.044 142 L CA -0.200 54.657 54.840 0.028 0.000 0.810 142 L CB 1.146 43.183 42.059 -0.036 0.000 1.193 142 L HN 0.696 nan 8.230 nan 0.000 0.425 143 V N 4.624 124.560 119.914 0.037 0.000 2.680 143 V HA 0.954 5.072 4.120 -0.003 0.000 0.309 143 V C -0.568 175.546 176.094 0.033 0.000 1.052 143 V CA -0.385 61.918 62.300 0.005 0.000 0.908 143 V CB 1.575 33.399 31.823 0.002 0.000 1.001 143 V HN 0.802 nan 8.190 nan 0.000 0.431 144 V N 0.525 120.444 119.914 0.008 0.000 3.114 144 V HA 1.126 5.244 4.120 -0.003 0.000 0.308 144 V C 0.182 176.277 176.094 0.002 0.000 1.168 144 V CA -0.009 62.300 62.300 0.016 0.000 1.015 144 V CB 1.073 32.903 31.823 0.011 0.000 1.050 144 V HN 2.758 nan 8.190 nan 0.000 0.433 145 G N 0.666 109.468 108.800 0.003 0.000 2.555 145 G HA2 0.264 4.222 3.960 -0.003 0.000 0.686 145 G HA3 0.264 4.222 3.960 -0.003 0.000 0.686 145 G C -1.210 173.687 174.900 -0.005 0.000 1.275 145 G CA -0.290 44.809 45.100 -0.003 0.000 0.871 145 G HN 1.799 nan 8.290 nan 0.000 0.603 146 V N 3.309 123.219 119.914 -0.007 0.000 2.304 146 V HA 0.558 4.676 4.120 -0.003 0.000 0.278 146 V C -0.956 175.133 176.094 -0.008 0.000 1.018 146 V CA -0.624 61.670 62.300 -0.009 0.000 0.814 146 V CB 0.907 32.723 31.823 -0.012 0.000 1.021 146 V HN 0.889 nan 8.190 nan 0.000 0.440 147 P HA 0.565 nan 4.420 nan 0.000 0.278 147 P C -0.389 176.909 177.300 -0.002 0.000 1.266 147 P CA -0.436 62.662 63.100 -0.003 0.000 0.807 147 P CB 1.239 32.940 31.700 0.002 0.000 1.094 148 A N 1.861 124.681 122.820 0.000 0.000 2.440 148 A HA 0.443 4.761 4.320 -0.003 0.000 0.251 148 A C 0.328 177.909 177.584 -0.006 0.000 1.089 148 A CA -0.309 51.727 52.037 -0.001 0.000 0.779 148 A CB -0.019 18.984 19.000 0.004 0.000 1.022 148 A HN 0.427 nan 8.150 nan 0.000 0.492 149 R N 1.389 121.880 120.500 -0.015 0.000 2.750 149 R HA 0.353 4.691 4.340 -0.003 0.000 0.281 149 R C -0.687 175.581 176.300 -0.053 0.000 0.972 149 R CA -0.682 55.401 56.100 -0.029 0.000 0.912 149 R CB 1.494 31.778 30.300 -0.027 0.000 1.187 149 R HN 0.924 nan 8.270 nan 0.000 0.464 150 Q N 2.150 121.899 119.800 -0.084 0.000 2.286 150 Q HA 0.236 4.574 4.340 -0.003 0.000 0.257 150 Q C 0.697 176.600 176.000 -0.162 0.000 0.941 150 Q CA 0.003 55.715 55.803 -0.152 0.000 0.912 150 Q CB 0.650 29.246 28.738 -0.238 0.000 1.192 150 Q HN 0.759 nan 8.270 nan 0.000 0.410 151 I N 0.174 120.642 120.570 -0.169 0.000 4.227 151 I HA 0.587 4.756 4.170 -0.003 0.000 0.334 151 I C 0.515 176.524 176.117 -0.180 0.000 1.341 151 I CA -0.153 61.064 61.300 -0.140 0.000 1.123 151 I CB 1.025 38.975 38.000 -0.085 0.000 1.097 151 I HN 0.575 nan 8.210 nan 0.000 0.399 152 G N 0.249 108.876 108.800 -0.289 0.000 2.428 152 G HA2 0.412 4.370 3.960 -0.003 0.000 0.305 152 G HA3 0.412 4.370 3.960 -0.003 0.000 0.305 152 G C -2.590 172.029 174.900 -0.469 0.000 1.260 152 G CA -0.780 44.142 45.100 -0.295 0.000 0.853 152 G HN 0.171 nan 8.290 nan 0.000 0.480 153 W N -0.410 120.895 121.300 0.008 0.000 2.883 153 W HA 0.766 5.424 4.660 -0.003 0.000 0.335 153 W C -0.380 176.134 176.519 -0.009 0.000 1.083 153 W CA -0.817 56.547 57.345 0.031 0.000 1.233 153 W CB 2.400 31.855 29.460 -0.008 0.000 1.412 153 W HN 0.230 nan 8.180 nan 0.000 0.490 154 M N 2.760 122.544 119.600 0.307 0.000 2.294 154 M HA 0.306 4.784 4.480 -0.003 0.000 0.335 154 M C 0.450 176.866 176.300 0.193 0.000 1.079 154 M CA -1.013 54.394 55.300 0.179 0.000 0.982 154 M CB 1.546 34.278 32.600 0.218 0.000 1.651 154 M HN 0.539 nan 8.290 nan 0.000 0.437 155 S N 3.889 119.597 115.700 0.013 0.000 2.596 155 S HA 0.289 4.757 4.470 -0.003 0.000 0.260 155 S C 1.163 175.917 174.600 0.257 0.000 1.336 155 S CA -0.294 57.878 58.200 -0.048 0.000 0.993 155 S CB 0.916 64.090 63.200 -0.043 0.000 0.923 155 S HN 0.747 nan 8.310 nan 0.000 0.567 156 R N -0.012 120.656 120.500 0.280 0.000 2.103 156 R HA -0.185 4.154 4.340 -0.003 0.000 0.242 156 R C 2.279 178.712 176.300 0.222 0.000 1.142 156 R CA 2.065 58.228 56.100 0.106 0.000 0.960 156 R CB -0.971 29.216 30.300 -0.188 0.000 0.858 156 R HN 0.920 nan 8.270 nan 0.000 0.439 157 H N -0.362 118.780 119.070 0.121 0.000 2.422 157 H HA -0.072 4.482 4.556 -0.003 0.000 0.298 157 H C 0.796 176.165 175.328 0.069 0.000 1.098 157 H CA 1.726 57.822 56.048 0.079 0.000 1.315 157 H CB -0.071 29.730 29.762 0.064 0.000 1.382 157 H HN 0.459 nan 8.280 nan 0.000 0.523 158 G N -0.276 108.604 108.800 0.133 0.000 2.226 158 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.176 158 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.176 158 G C -0.275 174.623 174.900 -0.003 0.000 1.042 158 G CA 0.121 45.258 45.100 0.062 0.000 0.732 158 G HN 0.646 nan 8.290 nan 0.000 0.494 159 E N -0.297 119.960 120.200 0.095 0.000 2.343 159 E HA 0.479 4.828 4.350 -0.003 0.000 0.270 159 E C 0.081 176.690 176.600 0.016 0.000 0.895 159 E CA -0.797 55.637 56.400 0.057 0.000 0.767 159 E CB 1.218 31.037 29.700 0.199 0.000 1.248 159 E HN 0.279 nan 8.360 nan 0.000 0.440 160 Q N 1.910 121.696 119.800 -0.023 0.000 2.392 160 Q HA 0.192 4.530 4.340 -0.003 0.000 0.262 160 Q C -0.383 175.611 176.000 -0.010 0.000 1.003 160 Q CA 0.221 56.015 55.803 -0.015 0.000 0.888 160 Q CB 0.825 29.548 28.738 -0.025 0.000 1.260 160 Q HN 0.428 nan 8.270 nan 0.000 0.435 161 L N 1.395 122.612 121.223 -0.011 0.000 2.357 161 L HA 0.171 4.509 4.340 -0.003 0.000 0.273 161 L C 0.285 177.160 176.870 0.009 0.000 1.080 161 L CA -0.567 54.240 54.840 -0.056 0.000 0.803 161 L CB 0.865 42.816 42.059 -0.180 0.000 1.174 161 L HN 0.547 nan 8.230 nan 0.000 0.443 162 D N 3.526 123.919 120.400 -0.011 0.000 2.551 162 D HA 0.317 4.955 4.640 -0.003 0.000 0.223 162 D C -0.887 175.428 176.300 0.025 0.000 1.144 162 D CA 0.309 54.317 54.000 0.013 0.000 1.025 162 D CB -0.227 40.570 40.800 -0.005 0.000 1.085 162 D HN 0.233 nan 8.370 nan 0.000 0.506 163 L N 3.413 124.687 121.223 0.085 0.000 2.408 163 L HA 0.482 4.820 4.340 -0.003 0.000 0.268 163 L C -2.001 175.005 176.870 0.227 0.000 0.986 163 L CA -1.826 53.072 54.840 0.097 0.000 0.820 163 L CB 2.675 44.743 42.059 0.015 0.000 1.303 163 L HN 0.133 nan 8.230 nan 0.000 0.411 164 P HA 0.147 nan 4.420 nan 0.000 0.273 164 P C 0.664 178.199 177.300 0.391 0.000 1.250 164 P CA -0.438 62.783 63.100 0.202 0.000 0.793 164 P CB 1.211 32.985 31.700 0.123 0.000 1.011 165 L N -1.094 120.292 121.223 0.272 0.000 2.093 165 L HA -0.062 4.277 4.340 -0.003 0.000 0.208 165 L C 1.220 178.305 176.870 0.358 0.000 1.085 165 L CA 1.558 56.569 54.840 0.286 0.000 0.755 165 L CB -0.411 41.672 42.059 0.039 0.000 0.904 165 L HN 0.380 nan 8.230 nan 0.000 0.435 166 R N -1.600 119.033 120.500 0.222 0.000 2.888 166 R HA 0.681 5.019 4.340 -0.003 0.000 0.266 166 R C 0.001 176.375 176.300 0.123 0.000 1.020 166 R CA 0.069 56.273 56.100 0.172 0.000 0.963 166 R CB 1.439 31.806 30.300 0.112 0.000 1.197 166 R HN 0.141 nan 8.270 nan 0.000 0.481 167 G N 0.723 109.579 108.800 0.092 0.000 2.545 167 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.216 167 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.216 167 G C -1.246 173.676 174.900 0.035 0.000 1.314 167 G CA -0.701 44.433 45.100 0.056 0.000 0.906 167 G HN 0.495 nan 8.290 nan 0.000 0.563 168 N N 0.995 119.706 118.700 0.018 0.000 2.314 168 N HA 0.855 5.593 4.740 -0.003 0.000 0.304 168 N C 0.228 175.731 175.510 -0.011 0.000 1.073 168 N CA 0.564 53.611 53.050 -0.005 0.000 0.822 168 N CB 1.700 40.185 38.487 -0.004 0.000 1.280 168 N HN 1.735 nan 8.380 nan 0.000 0.489 169 A N 0.883 123.682 122.820 -0.034 0.000 2.515 169 A HA 0.644 4.962 4.320 -0.003 0.000 0.292 169 A C -1.610 175.938 177.584 -0.059 0.000 1.065 169 A CA -0.679 51.337 52.037 -0.036 0.000 0.641 169 A CB 1.374 20.358 19.000 -0.027 0.000 1.306 169 A HN 0.558 nan 8.150 nan 0.000 0.441 170 E N -0.912 119.258 120.200 -0.049 0.000 2.367 170 E HA 0.696 5.044 4.350 -0.003 0.000 0.273 170 E C -0.640 175.937 176.600 -0.038 0.000 0.903 170 E CA -0.667 55.703 56.400 -0.050 0.000 0.764 170 E CB 2.510 32.185 29.700 -0.042 0.000 1.252 170 E HN 1.303 nan 8.360 nan 0.000 0.446 171 A N 1.091 123.898 122.820 -0.022 0.000 2.594 171 A HA 0.803 5.121 4.320 -0.003 0.000 0.291 171 A C -1.095 176.515 177.584 0.043 0.000 1.105 171 A CA -0.591 51.440 52.037 -0.009 0.000 0.694 171 A CB 2.204 21.177 19.000 -0.046 0.000 1.291 171 A HN 0.395 nan 8.150 nan 0.000 0.410 172 T N 0.456 115.026 114.554 0.027 0.000 2.861 172 T HA 0.412 4.761 4.350 -0.003 0.000 0.287 172 T C -0.438 174.283 174.700 0.035 0.000 1.003 172 T CA -0.233 61.898 62.100 0.051 0.000 0.977 172 T CB 1.112 69.977 68.868 -0.005 0.000 0.996 172 T HN 1.136 nan 8.240 nan 0.000 0.448 173 C N 6.777 126.135 119.300 0.097 0.000 2.629 173 C HA 0.308 4.767 4.460 -0.003 0.000 0.410 173 C C -0.756 174.192 174.990 -0.069 0.000 1.339 173 C CA -1.653 57.388 59.018 0.037 0.000 1.810 173 C CB -0.061 27.770 27.740 0.151 0.000 2.549 173 C HN 0.652 nan 8.230 nan 0.000 0.589 174 P HA -0.057 nan 4.420 nan 0.000 0.233 174 P C 0.959 178.028 177.300 -0.386 0.000 1.167 174 P CA 1.430 64.350 63.100 -0.300 0.000 0.770 174 P CB -0.134 31.326 31.700 -0.401 0.000 0.837 175 H N -0.164 118.796 119.070 -0.183 0.000 2.448 175 H HA 0.063 4.617 4.556 -0.003 0.000 0.292 175 H C 1.627 176.877 175.328 -0.131 0.000 1.035 175 H CA 2.150 58.055 56.048 -0.238 0.000 1.349 175 H CB -0.314 29.078 29.762 -0.615 0.000 1.425 175 H HN 0.289 nan 8.280 nan 0.000 0.539 176 T N -4.431 110.128 114.554 0.009 0.000 2.959 176 T HA 0.285 4.633 4.350 -0.003 0.000 0.254 176 T C 1.758 176.457 174.700 -0.003 0.000 1.003 176 T CA 0.627 62.742 62.100 0.024 0.000 0.950 176 T CB 0.537 69.438 68.868 0.055 0.000 1.090 176 T HN 0.386 nan 8.240 nan 0.000 0.503 177 G N 1.754 110.542 108.800 -0.019 0.000 2.168 177 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.263 177 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.263 177 G C -0.193 174.692 174.900 -0.026 0.000 0.977 177 G CA 0.266 45.350 45.100 -0.027 0.000 0.659 177 G HN 0.693 nan 8.290 nan 0.000 0.533 178 E N 0.340 120.532 120.200 -0.013 0.000 2.414 178 E HA 0.320 4.668 4.350 -0.003 0.000 0.263 178 E C 0.844 177.377 176.600 -0.110 0.000 1.000 178 E CA 0.042 56.389 56.400 -0.089 0.000 0.914 178 E CB 0.418 30.058 29.700 -0.099 0.000 0.948 178 E HN 0.424 nan 8.360 nan 0.000 0.444 179 R N 2.390 122.753 120.500 -0.228 0.000 2.368 179 R HA 0.343 4.682 4.340 -0.003 0.000 0.302 179 R C -0.980 175.064 176.300 -0.426 0.000 1.002 179 R CA -0.459 55.525 56.100 -0.193 0.000 0.929 179 R CB 0.789 31.008 30.300 -0.134 0.000 1.073 179 R HN 0.448 nan 8.270 nan 0.000 0.464 180 Y N 1.769 121.951 120.300 -0.195 0.000 2.429 180 Y HA 0.493 5.041 4.550 -0.003 0.000 0.342 180 Y C 0.099 175.859 175.900 -0.233 0.000 1.004 180 Y CA -0.802 57.130 58.100 -0.281 0.000 1.075 180 Y CB 1.687 39.924 38.460 -0.370 0.000 1.214 180 Y HN 0.314 nan 8.280 nan 0.000 0.455 181 I N 3.939 124.434 120.570 -0.124 0.000 2.436 181 I HA 0.307 4.476 4.170 -0.003 0.000 0.289 181 I C -1.354 174.662 176.117 -0.167 0.000 1.010 181 I CA -0.858 60.368 61.300 -0.122 0.000 1.098 181 I CB 1.913 39.851 38.000 -0.103 0.000 1.266 181 I HN 0.338 nan 8.210 nan 0.000 0.434 182 L N 6.136 127.254 121.223 -0.174 0.000 2.296 182 L HA 0.582 4.920 4.340 -0.003 0.000 0.286 182 L C -0.555 176.255 176.870 -0.100 0.000 1.023 182 L CA 0.399 55.115 54.840 -0.206 0.000 0.812 182 L CB 1.555 43.470 42.059 -0.240 0.000 1.223 182 L HN 0.534 nan 8.230 nan 0.000 0.421 183 T N 3.482 117.994 114.554 -0.071 0.000 2.906 183 T HA 0.283 4.631 4.350 -0.003 0.000 0.302 183 T C -0.922 173.783 174.700 0.008 0.000 1.002 183 T CA -0.420 61.666 62.100 -0.024 0.000 0.988 183 T CB 0.739 69.598 68.868 -0.015 0.000 0.972 183 T HN 0.644 nan 8.240 nan 0.000 0.447 184 D N 2.654 123.067 120.400 0.022 0.000 2.692 184 D HA -0.195 4.443 4.640 -0.003 0.000 0.233 184 D C 1.327 177.675 176.300 0.080 0.000 1.172 184 D CA 1.948 55.976 54.000 0.047 0.000 0.636 184 D CB -1.175 39.650 40.800 0.041 0.000 1.028 184 D HN 1.274 nan 8.370 nan 0.000 0.419 185 G N -2.000 106.859 108.800 0.098 0.000 2.148 185 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.254 185 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.254 185 G C 0.295 175.338 174.900 0.238 0.000 0.981 185 G CA 0.327 45.548 45.100 0.202 0.000 0.670 185 G HN 0.621 nan 8.290 nan 0.000 0.528 186 V N 0.298 120.259 119.914 0.079 0.000 2.448 186 V HA 0.582 4.700 4.120 -0.003 0.000 0.295 186 V C 0.570 176.576 176.094 -0.145 0.000 1.025 186 V CA -0.674 61.663 62.300 0.061 0.000 0.859 186 V CB 1.598 33.471 31.823 0.084 0.000 0.988 186 V HN 0.516 nan 8.190 nan 0.000 0.431 187 C N 7.350 126.470 119.300 -0.300 0.000 2.350 187 C HA 0.871 5.330 4.460 -0.003 0.000 0.348 187 C C 0.285 175.277 174.990 0.002 0.000 1.260 187 C CA -0.534 58.249 59.018 -0.392 0.000 1.966 187 C CB 0.103 27.341 27.740 -0.837 0.000 2.380 187 C HN 1.090 nan 8.230 nan 0.000 0.535 188 R N 4.450 124.902 120.500 -0.079 0.000 2.808 188 R HA 0.717 5.056 4.340 -0.003 0.000 0.272 188 R C -1.532 174.633 176.300 -0.226 0.000 0.995 188 R CA -0.950 55.158 56.100 0.013 0.000 0.917 188 R CB 0.977 31.299 30.300 0.038 0.000 1.217 188 R HN 0.551 nan 8.270 nan 0.000 0.471 189 L N 2.109 123.189 121.223 -0.238 0.000 2.453 189 L HA 0.370 4.708 4.340 -0.003 0.000 0.272 189 L C 0.197 176.893 176.870 -0.290 0.000 1.182 189 L CA 0.480 55.028 54.840 -0.486 0.000 0.858 189 L CB 0.989 42.869 42.059 -0.299 0.000 1.120 189 L HN 0.923 nan 8.230 nan 0.000 0.474 190 A N 0.000 122.620 122.820 -0.334 0.000 2.254 190 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 190 A CA 0.000 51.921 52.037 -0.193 0.000 0.836 190 A CB 0.000 18.893 19.000 -0.178 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486