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 3mqh_1_D 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 0.000 174.896 174.900 -0.006 0.000 0.946 -1 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 0 H N -1.936 117.144 119.070 0.017 0.000 3.017 0 H HA 0.622 5.176 4.556 -0.003 0.000 0.346 0 H C -0.597 174.740 175.328 0.015 0.000 1.286 0 H CA -1.029 55.025 56.048 0.009 0.000 1.120 0 H CB 1.572 31.331 29.762 -0.005 0.000 1.860 0 H HN 0.747 nan 8.280 nan 0.000 0.542 1 M N 2.031 121.735 119.600 0.174 0.000 2.239 1 M HA 0.377 4.855 4.480 -0.003 0.000 0.348 1 M C 0.158 176.539 176.300 0.135 0.000 1.239 1 M CA -0.067 55.301 55.300 0.113 0.000 1.114 1 M CB 0.262 32.913 32.600 0.085 0.000 1.641 1 M HN 0.733 nan 8.290 nan 0.000 0.453 2 A N 4.146 126.999 122.820 0.056 0.000 2.498 2 A HA 0.375 4.693 4.320 -0.003 0.000 0.239 2 A C 0.697 178.181 177.584 -0.166 0.000 1.068 2 A CA 0.235 52.220 52.037 -0.087 0.000 0.766 2 A CB -0.104 18.767 19.000 -0.216 0.000 1.003 2 A HN 1.016 nan 8.150 nan 0.000 0.497 3 T N 0.144 114.557 114.554 -0.235 0.000 3.330 3 T HA 0.480 4.828 4.350 -0.003 0.000 0.185 3 T C 0.268 174.759 174.700 -0.347 0.000 0.874 3 T CA 0.042 62.005 62.100 -0.228 0.000 1.268 3 T CB -0.192 68.590 68.868 -0.144 0.000 1.866 3 T HN 0.428 nan 8.240 nan 0.000 0.395 4 I N 2.234 122.626 120.570 -0.297 0.000 2.418 4 I HA 0.341 4.509 4.170 -0.003 0.000 0.287 4 I C -0.305 175.633 176.117 -0.299 0.000 1.008 4 I CA -0.987 60.139 61.300 -0.289 0.000 1.104 4 I CB 1.761 39.648 38.000 -0.188 0.000 1.264 4 I HN 0.565 nan 8.210 nan 0.000 0.438 5 H N 8.067 126.881 119.070 -0.425 0.000 2.897 5 H HA 0.089 4.643 4.556 -0.003 0.000 0.347 5 H C -1.807 173.348 175.328 -0.289 0.000 1.068 5 H CA -0.768 55.026 56.048 -0.423 0.000 1.426 5 H CB 1.713 31.114 29.762 -0.602 0.000 1.410 5 H HN 0.339 nan 8.280 nan 0.000 0.597 6 P HA -0.126 nan 4.420 nan 0.000 0.221 6 P C 1.255 178.468 177.300 -0.145 0.000 1.145 6 P CA 1.774 64.658 63.100 -0.360 0.000 0.795 6 P CB 0.061 31.536 31.700 -0.375 0.000 0.775 7 T N -4.083 110.464 114.554 -0.012 0.000 3.088 7 T HA 0.273 4.621 4.350 -0.003 0.000 0.259 7 T C 0.971 175.693 174.700 0.036 0.000 1.122 7 T CA 0.018 62.126 62.100 0.013 0.000 1.095 7 T CB -0.624 68.063 68.868 -0.301 0.000 0.930 7 T HN 0.024 nan 8.240 nan 0.000 0.508 8 A N 1.366 124.192 122.820 0.010 0.000 2.425 8 A HA 0.592 4.910 4.320 -0.003 0.000 0.242 8 A C 0.081 177.706 177.584 0.068 0.000 1.077 8 A CA -0.419 51.649 52.037 0.050 0.000 0.781 8 A CB -0.163 18.837 19.000 0.001 0.000 1.020 8 A HN 0.605 nan 8.150 nan 0.000 0.494 9 I N 2.300 122.944 120.570 0.122 0.000 2.382 9 I HA 0.273 4.441 4.170 -0.003 0.000 0.285 9 I C -0.910 175.315 176.117 0.181 0.000 1.007 9 I CA -0.473 60.905 61.300 0.129 0.000 1.142 9 I CB 1.724 39.780 38.000 0.094 0.000 1.289 9 I HN 0.240 nan 8.210 nan 0.000 0.453 10 V N 5.226 125.194 119.914 0.092 0.000 2.293 10 V HA 0.234 4.352 4.120 -0.003 0.000 0.275 10 V C -0.191 175.935 176.094 0.055 0.000 1.021 10 V CA -0.776 61.555 62.300 0.051 0.000 0.815 10 V CB 1.115 32.934 31.823 -0.007 0.000 1.025 10 V HN 0.569 nan 8.190 nan 0.000 0.448 11 D N 3.064 123.515 120.400 0.085 0.000 2.399 11 D HA 0.049 4.687 4.640 -0.003 0.000 0.241 11 D C 0.540 176.857 176.300 0.029 0.000 1.133 11 D CA 0.103 54.151 54.000 0.081 0.000 0.890 11 D CB 0.932 41.806 40.800 0.124 0.000 1.201 11 D HN 0.616 nan 8.370 nan 0.000 0.432 12 E N 0.176 120.391 120.200 0.026 0.000 2.529 12 E HA 0.118 4.466 4.350 -0.003 0.000 0.259 12 E C 0.885 177.486 176.600 0.003 0.000 0.966 12 E CA 0.645 57.050 56.400 0.009 0.000 0.937 12 E CB 0.150 29.856 29.700 0.011 0.000 0.923 12 E HN 0.669 nan 8.360 nan 0.000 0.468 13 G N 2.653 111.448 108.800 -0.008 0.000 2.259 13 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.217 13 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.217 13 G C 0.270 175.156 174.900 -0.023 0.000 1.001 13 G CA -0.041 45.051 45.100 -0.012 0.000 0.627 13 G HN 0.894 nan 8.290 nan 0.000 0.501 14 A N 0.565 123.366 122.820 -0.031 0.000 2.498 14 A HA 0.616 4.934 4.320 -0.003 0.000 0.239 14 A C 0.660 178.216 177.584 -0.047 0.000 1.068 14 A CA 0.904 52.911 52.037 -0.050 0.000 0.766 14 A CB 0.234 19.195 19.000 -0.064 0.000 1.003 14 A HN 0.760 nan 8.150 nan 0.000 0.497 15 R N 2.208 122.678 120.500 -0.050 0.000 2.265 15 R HA 0.604 4.943 4.340 -0.003 0.000 0.328 15 R C -1.475 174.792 176.300 -0.056 0.000 0.969 15 R CA -0.300 55.772 56.100 -0.048 0.000 0.832 15 R CB 0.452 30.729 30.300 -0.038 0.000 1.139 15 R HN 0.707 nan 8.270 nan 0.000 0.457 16 I N 3.615 124.148 120.570 -0.061 0.000 2.436 16 I HA 0.318 4.486 4.170 -0.003 0.000 0.289 16 I C 0.790 176.864 176.117 -0.072 0.000 1.010 16 I CA -0.940 60.320 61.300 -0.067 0.000 1.098 16 I CB 2.107 40.063 38.000 -0.074 0.000 1.266 16 I HN 0.724 nan 8.210 nan 0.000 0.434 17 G N 3.945 112.705 108.800 -0.066 0.000 2.594 17 G HA2 0.466 4.424 3.960 -0.003 0.000 0.243 17 G HA3 0.466 4.424 3.960 -0.003 0.000 0.243 17 G C 0.189 175.018 174.900 -0.117 0.000 1.229 17 G CA -0.322 44.731 45.100 -0.077 0.000 0.843 17 G HN 0.793 nan 8.290 nan 0.000 0.578 18 A N 0.450 123.153 122.820 -0.195 0.000 2.507 18 A HA 0.421 4.739 4.320 -0.003 0.000 0.235 18 A C 0.951 178.328 177.584 -0.344 0.000 1.070 18 A CA 0.487 52.285 52.037 -0.399 0.000 0.768 18 A CB -0.181 18.436 19.000 -0.638 0.000 1.011 18 A HN 1.353 nan 8.150 nan 0.000 0.502 19 H N -0.561 118.493 119.070 -0.027 0.000 3.080 19 H HA -0.130 4.424 4.556 -0.003 0.000 0.254 19 H C 0.369 175.684 175.328 -0.021 0.000 1.179 19 H CA 0.689 56.725 56.048 -0.020 0.000 1.144 19 H CB -2.184 27.577 29.762 -0.002 0.000 1.261 19 H HN 0.536 nan 8.280 nan 0.000 0.333 20 S N 0.177 115.891 115.700 0.022 0.000 2.632 20 S HA 0.602 5.070 4.470 -0.003 0.000 0.271 20 S C 0.900 175.474 174.600 -0.044 0.000 1.260 20 S CA -0.709 57.493 58.200 0.003 0.000 1.010 20 S CB 1.704 64.886 63.200 -0.029 0.000 0.965 20 S HN 0.245 nan 8.310 nan 0.000 0.534 21 R N 1.304 121.774 120.500 -0.050 0.000 2.439 21 R HA 0.545 4.883 4.340 -0.003 0.000 0.310 21 R C -1.157 174.991 176.300 -0.254 0.000 0.955 21 R CA -0.294 55.687 56.100 -0.199 0.000 0.853 21 R CB 1.202 31.459 30.300 -0.072 0.000 1.171 21 R HN 0.506 nan 8.270 nan 0.000 0.449 22 I N 2.523 122.841 120.570 -0.419 0.000 2.418 22 I HA 0.361 4.529 4.170 -0.003 0.000 0.287 22 I C -0.445 175.450 176.117 -0.369 0.000 1.008 22 I CA -0.672 60.476 61.300 -0.253 0.000 1.104 22 I CB 1.165 39.075 38.000 -0.150 0.000 1.264 22 I HN 0.435 nan 8.210 nan 0.000 0.438 23 W N 2.775 124.061 121.300 -0.023 0.000 2.342 23 W HA 0.363 5.022 4.660 -0.002 0.000 0.530 23 W C 0.405 176.843 176.519 -0.135 0.000 1.880 23 W CA -0.230 57.078 57.345 -0.062 0.000 2.052 23 W CB 0.130 29.615 29.460 0.042 0.000 2.206 23 W HN 0.311 nan 8.180 nan 0.000 0.741 24 H N 0.696 119.762 119.070 -0.006 0.000 2.964 24 H HA -0.070 4.484 4.556 -0.003 0.000 0.328 24 H C -0.218 175.029 175.328 -0.136 0.000 1.030 24 H CA 0.202 55.930 56.048 -0.534 0.000 1.445 24 H CB -0.231 28.901 29.762 -1.050 0.000 1.449 24 H HN 0.290 nan 8.280 nan 0.000 0.581 25 W N 0.699 122.105 121.300 0.177 0.000 5.770 25 W HA -0.215 4.443 4.660 -0.004 0.000 0.389 25 W C -1.023 175.585 176.519 0.148 0.000 1.469 25 W CA 0.113 57.545 57.345 0.145 0.000 0.975 25 W CB -2.377 27.154 29.460 0.119 0.000 2.622 25 W HN 0.236 nan 8.180 nan 0.000 1.500 26 V N 0.565 120.635 119.914 0.260 0.000 2.686 26 V HA 0.200 4.318 4.120 -0.003 0.000 0.295 26 V C 0.795 177.043 176.094 0.255 0.000 1.055 26 V CA 0.058 62.489 62.300 0.218 0.000 1.050 26 V CB 1.589 33.489 31.823 0.129 0.000 0.984 26 V HN 0.192 nan 8.190 nan 0.000 0.482 27 H N 5.019 124.172 119.070 0.140 0.000 2.589 27 H HA 0.586 5.140 4.556 -0.003 0.000 0.335 27 H C -1.309 173.995 175.328 -0.040 0.000 1.019 27 H CA -0.921 55.196 56.048 0.116 0.000 1.213 27 H CB 1.416 31.325 29.762 0.246 0.000 1.472 27 H HN 0.536 nan 8.280 nan 0.000 0.508 28 I N 5.337 125.745 120.570 -0.271 0.000 2.406 28 I HA 0.171 4.339 4.170 -0.003 0.000 0.290 28 I C 0.111 175.948 176.117 -0.466 0.000 0.999 28 I CA -0.600 60.430 61.300 -0.449 0.000 1.124 28 I CB 1.453 39.322 38.000 -0.218 0.000 1.289 28 I HN 0.567 nan 8.210 nan 0.000 0.441 29 C N 3.558 122.528 119.300 -0.550 0.000 2.480 29 C HA 0.254 4.713 4.460 -0.003 0.000 0.358 29 C C 2.014 176.925 174.990 -0.131 0.000 1.309 29 C CA -0.215 58.641 59.018 -0.269 0.000 2.465 29 C CB 0.846 28.459 27.740 -0.212 0.000 2.379 29 C HN 1.024 nan 8.230 nan 0.000 0.642 30 G N 0.492 109.268 108.800 -0.039 0.000 2.471 30 G HA2 0.046 4.004 3.960 -0.003 0.000 0.219 30 G HA3 0.046 4.004 3.960 -0.003 0.000 0.219 30 G C 1.469 176.350 174.900 -0.032 0.000 1.125 30 G CA 0.929 46.016 45.100 -0.021 0.000 0.775 30 G HN 0.967 nan 8.290 nan 0.000 0.548 31 G N 0.192 108.970 108.800 -0.037 0.000 2.777 31 G HA2 0.393 4.351 3.960 -0.003 0.000 0.211 31 G HA3 0.393 4.351 3.960 -0.003 0.000 0.211 31 G C 0.859 175.731 174.900 -0.047 0.000 1.149 31 G CA 0.663 45.747 45.100 -0.027 0.000 0.785 31 G HN 0.647 nan 8.290 nan 0.000 0.536 32 A N 0.288 123.055 122.820 -0.089 0.000 2.425 32 A HA 0.534 4.852 4.320 -0.003 0.000 0.242 32 A C -0.001 177.538 177.584 -0.075 0.000 1.077 32 A CA 0.019 51.990 52.037 -0.109 0.000 0.781 32 A CB 0.347 19.241 19.000 -0.176 0.000 1.020 32 A HN 0.340 nan 8.150 nan 0.000 0.494 33 E N 0.707 120.870 120.200 -0.061 0.000 2.210 33 E HA 0.559 4.907 4.350 -0.003 0.000 0.266 33 E C -1.419 175.148 176.600 -0.055 0.000 0.883 33 E CA -0.245 56.128 56.400 -0.046 0.000 0.761 33 E CB 1.949 31.638 29.700 -0.019 0.000 1.156 33 E HN 0.565 nan 8.360 nan 0.000 0.412 34 I N 1.802 122.337 120.570 -0.058 0.000 2.498 34 I HA 0.336 4.504 4.170 -0.003 0.000 0.290 34 I C 0.708 176.801 176.117 -0.041 0.000 1.032 34 I CA -0.718 60.548 61.300 -0.057 0.000 1.073 34 I CB 1.980 39.936 38.000 -0.073 0.000 1.251 34 I HN 0.559 nan 8.210 nan 0.000 0.426 35 G N 4.346 113.130 108.800 -0.028 0.000 2.516 35 G HA2 0.270 4.228 3.960 -0.003 0.000 0.276 35 G HA3 0.270 4.228 3.960 -0.003 0.000 0.276 35 G C -0.268 174.623 174.900 -0.015 0.000 1.390 35 G CA -0.451 44.639 45.100 -0.017 0.000 1.050 35 G HN 0.643 nan 8.290 nan 0.000 0.519 36 E N -0.650 119.549 120.200 -0.001 0.000 2.354 36 E HA 0.394 4.742 4.350 -0.003 0.000 0.269 36 E C 0.889 177.519 176.600 0.050 0.000 1.036 36 E CA 0.511 56.920 56.400 0.016 0.000 0.876 36 E CB 0.902 30.623 29.700 0.037 0.000 1.009 36 E HN 0.896 nan 8.360 nan 0.000 0.416 37 G N 1.971 110.819 108.800 0.080 0.000 2.198 37 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.260 37 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.260 37 G C 0.198 175.139 174.900 0.068 0.000 1.025 37 G CA -0.016 45.142 45.100 0.097 0.000 0.769 37 G HN 0.529 nan 8.290 nan 0.000 0.507 38 C N -0.441 118.885 119.300 0.043 0.000 2.422 38 C HA 0.834 5.292 4.460 -0.003 0.000 0.364 38 C C 1.098 176.119 174.990 0.052 0.000 1.251 38 C CA 0.330 59.367 59.018 0.033 0.000 2.441 38 C CB 1.645 29.387 27.740 0.003 0.000 2.393 38 C HN 0.720 nan 8.230 nan 0.000 0.606 39 S N 0.783 116.520 115.700 0.061 0.000 2.594 39 S HA 0.743 5.211 4.470 -0.003 0.000 0.296 39 S C -1.498 173.165 174.600 0.104 0.000 1.124 39 S CA -0.444 57.832 58.200 0.125 0.000 1.011 39 S CB 0.322 63.616 63.200 0.157 0.000 1.016 39 S HN 0.479 nan 8.310 nan 0.000 0.485 40 L N 4.521 125.841 121.223 0.162 0.000 2.343 40 L HA 0.631 4.969 4.340 -0.003 0.000 0.278 40 L C 0.966 177.992 176.870 0.259 0.000 0.996 40 L CA -0.041 54.873 54.840 0.123 0.000 0.831 40 L CB 1.361 43.451 42.059 0.053 0.000 1.232 40 L HN 0.797 nan 8.230 nan 0.000 0.413 41 G N 1.452 110.346 108.800 0.156 0.000 2.588 41 G HA2 0.210 4.168 3.960 -0.003 0.000 0.278 41 G HA3 0.210 4.168 3.960 -0.003 0.000 0.278 41 G C -0.339 174.668 174.900 0.177 0.000 1.307 41 G CA -0.466 44.715 45.100 0.136 0.000 1.016 41 G HN 0.607 nan 8.290 nan 0.000 0.503 42 Q N -0.567 119.322 119.800 0.149 0.000 2.304 42 Q HA -0.052 4.286 4.340 -0.003 0.000 0.301 42 Q C 0.916 177.038 176.000 0.203 0.000 1.063 42 Q CA 0.960 56.893 55.803 0.217 0.000 0.947 42 Q CB 0.028 28.864 28.738 0.164 0.000 1.201 42 Q HN 0.733 nan 8.270 nan 0.000 0.389 43 N N 1.404 120.268 118.700 0.273 0.000 2.753 43 N HA -0.198 4.540 4.740 -0.003 0.000 0.251 43 N C -1.186 174.429 175.510 0.175 0.000 1.097 43 N CA 0.845 54.035 53.050 0.233 0.000 0.786 43 N CB -1.127 37.463 38.487 0.171 0.000 1.137 43 N HN 0.316 nan 8.380 nan 0.000 0.566 44 V N 0.783 120.788 119.914 0.151 0.000 2.872 44 V HA 0.213 4.331 4.120 -0.003 0.000 0.307 44 V C 0.493 176.676 176.094 0.149 0.000 1.072 44 V CA 0.730 63.093 62.300 0.105 0.000 1.148 44 V CB 0.304 32.159 31.823 0.055 0.000 0.954 44 V HN 0.271 nan 8.190 nan 0.000 0.490 45 F N 4.477 124.392 119.950 -0.058 0.000 2.540 45 F HA 0.735 5.259 4.527 -0.004 0.000 0.317 45 F C -0.712 174.982 175.800 -0.176 0.000 1.104 45 F CA -0.664 57.280 58.000 -0.092 0.000 0.913 45 F CB 1.830 40.769 39.000 -0.102 0.000 1.170 45 F HN 0.204 nan 8.300 nan 0.000 0.450 46 V N 5.625 124.772 119.914 -1.278 0.000 2.525 46 V HA 0.628 4.746 4.120 -0.003 0.000 0.299 46 V C 0.454 175.775 176.094 -1.287 0.000 1.034 46 V CA -0.525 61.182 62.300 -0.988 0.000 0.863 46 V CB 1.152 32.656 31.823 -0.532 0.000 0.999 46 V HN 1.069 nan 8.190 nan 0.000 0.423 47 G N 2.504 110.814 108.800 -0.817 0.000 2.611 47 G HA2 0.145 4.103 3.960 -0.003 0.000 0.273 47 G HA3 0.145 4.103 3.960 -0.003 0.000 0.273 47 G C 0.702 175.453 174.900 -0.247 0.000 1.305 47 G CA -0.307 44.579 45.100 -0.357 0.000 1.010 47 G HN 0.634 nan 8.290 nan 0.000 0.509 48 N N -0.622 118.030 118.700 -0.081 0.000 2.207 48 N HA -0.062 4.676 4.740 -0.003 0.000 0.182 48 N C 1.431 176.915 175.510 -0.043 0.000 1.020 48 N CA 0.455 53.472 53.050 -0.054 0.000 0.858 48 N CB 0.092 38.589 38.487 0.017 0.000 0.991 48 N HN 0.403 nan 8.380 nan 0.000 0.427 49 R N 1.548 122.035 120.500 -0.022 0.000 4.071 49 R HA 0.278 4.616 4.340 -0.003 0.000 0.220 49 R C -1.360 174.840 176.300 -0.167 0.000 1.614 49 R CA 0.020 56.121 56.100 0.001 0.000 1.505 49 R CB -0.272 30.079 30.300 0.086 0.000 1.384 49 R HN -0.174 nan 8.270 nan 0.000 0.758 50 V N 2.829 122.645 119.914 -0.163 0.000 2.733 50 V HA 0.458 4.576 4.120 -0.003 0.000 0.306 50 V C -0.505 175.526 176.094 -0.105 0.000 1.084 50 V CA -0.909 61.200 62.300 -0.318 0.000 0.905 50 V CB 2.264 33.892 31.823 -0.326 0.000 1.010 50 V HN 0.514 nan 8.190 nan 0.000 0.424 51 R N 4.361 124.856 120.500 -0.008 0.000 2.534 51 R HA 0.752 5.090 4.340 -0.003 0.000 0.301 51 R C -1.401 174.903 176.300 0.007 0.000 0.961 51 R CA -0.638 55.506 56.100 0.074 0.000 0.871 51 R CB 2.544 32.964 30.300 0.199 0.000 1.170 51 R HN 0.590 nan 8.270 nan 0.000 0.446 52 I N 1.780 122.330 120.570 -0.035 0.000 2.436 52 I HA 0.320 4.489 4.170 -0.003 0.000 0.289 52 I C 0.939 177.044 176.117 -0.020 0.000 1.010 52 I CA -0.524 60.748 61.300 -0.047 0.000 1.098 52 I CB 2.062 40.012 38.000 -0.083 0.000 1.266 52 I HN 0.729 nan 8.210 nan 0.000 0.434 53 G N 5.282 114.078 108.800 -0.008 0.000 2.514 53 G HA2 0.148 4.106 3.960 -0.003 0.000 0.245 53 G HA3 0.148 4.106 3.960 -0.003 0.000 0.245 53 G C -0.041 174.859 174.900 0.001 0.000 1.488 53 G CA -0.451 44.649 45.100 0.000 0.000 1.063 53 G HN 0.575 nan 8.290 nan 0.000 0.557 54 N N 0.119 118.826 118.700 0.011 0.000 2.473 54 N HA 0.325 5.063 4.740 -0.003 0.000 0.291 54 N C 0.084 175.612 175.510 0.031 0.000 1.083 54 N CA -0.328 52.735 53.050 0.022 0.000 0.951 54 N CB 1.380 39.885 38.487 0.029 0.000 1.164 54 N HN 0.527 nan 8.380 nan 0.000 0.480 55 R N -1.386 119.138 120.500 0.040 0.000 3.651 55 R HA -0.124 4.214 4.340 -0.003 0.000 0.292 55 R C -0.755 175.574 176.300 0.049 0.000 1.161 55 R CA 0.175 56.307 56.100 0.054 0.000 0.787 55 R CB -2.168 28.171 30.300 0.065 0.000 1.249 55 R HN 0.251 nan 8.270 nan 0.000 0.476 56 V N 1.406 121.336 119.914 0.027 0.000 2.498 56 V HA 0.174 4.292 4.120 -0.003 0.000 0.279 56 V C 0.755 176.844 176.094 -0.009 0.000 1.048 56 V CA -0.014 62.292 62.300 0.009 0.000 0.967 56 V CB 1.569 33.385 31.823 -0.013 0.000 0.988 56 V HN 0.106 nan 8.190 nan 0.000 0.473 57 K N 5.952 126.325 120.400 -0.046 0.000 2.339 57 K HA 0.621 4.939 4.320 -0.003 0.000 0.264 57 K C -1.056 175.348 176.600 -0.327 0.000 0.986 57 K CA -0.302 55.908 56.287 -0.130 0.000 0.866 57 K CB 1.627 34.082 32.500 -0.074 0.000 1.103 57 K HN 0.536 nan 8.250 nan 0.000 0.441 58 I N 3.690 124.130 120.570 -0.215 0.000 2.382 58 I HA 0.145 4.313 4.170 -0.003 0.000 0.286 58 I C 0.184 176.189 176.117 -0.186 0.000 1.002 58 I CA -0.985 60.188 61.300 -0.213 0.000 1.135 58 I CB 1.473 39.418 38.000 -0.091 0.000 1.288 58 I HN 0.391 nan 8.210 nan 0.000 0.448 59 Q N 3.694 123.341 119.800 -0.255 0.000 2.414 59 Q HA 0.279 4.617 4.340 -0.003 0.000 0.206 59 Q C -0.226 175.727 176.000 -0.078 0.000 1.058 59 Q CA -0.547 55.160 55.803 -0.160 0.000 1.025 59 Q CB 0.363 29.002 28.738 -0.165 0.000 1.196 59 Q HN 0.414 nan 8.270 nan 0.000 0.586 60 N N 2.084 120.753 118.700 -0.051 0.000 2.345 60 N HA -0.064 4.674 4.740 -0.003 0.000 0.243 60 N C -0.116 175.389 175.510 -0.009 0.000 1.246 60 N CA 0.360 53.403 53.050 -0.011 0.000 0.863 60 N CB 0.020 38.499 38.487 -0.013 0.000 1.096 60 N HN 0.433 nan 8.380 nan 0.000 0.446 61 N N -1.580 117.132 118.700 0.020 0.000 2.776 61 N HA -0.157 4.581 4.740 -0.003 0.000 0.249 61 N C -1.343 174.163 175.510 -0.006 0.000 1.111 61 N CA 0.372 53.431 53.050 0.015 0.000 0.711 61 N CB -1.463 37.025 38.487 0.001 0.000 1.065 61 N HN 0.206 nan 8.380 nan 0.000 0.556 62 V N 0.668 120.578 119.914 -0.006 0.000 2.394 62 V HA 0.354 4.472 4.120 -0.003 0.000 0.282 62 V C 0.526 176.619 176.094 -0.001 0.000 1.031 62 V CA -0.453 61.838 62.300 -0.014 0.000 0.881 62 V CB 1.971 33.785 31.823 -0.015 0.000 0.982 62 V HN 0.178 nan 8.190 nan 0.000 0.451 63 S N 4.037 119.703 115.700 -0.057 0.000 2.423 63 S HA 0.342 4.810 4.470 -0.003 0.000 0.317 63 S C -0.083 174.343 174.600 -0.290 0.000 1.065 63 S CA -0.453 57.610 58.200 -0.228 0.000 1.111 63 S CB 1.161 63.999 63.200 -0.603 0.000 0.968 63 S HN 0.473 nan 8.310 nan 0.000 0.474 64 V N 5.626 125.416 119.914 -0.207 0.000 2.276 64 V HA 0.192 4.310 4.120 -0.003 0.000 0.249 64 V C -0.416 175.506 176.094 -0.286 0.000 1.160 64 V CA -0.486 61.647 62.300 -0.279 0.000 1.042 64 V CB -1.358 30.279 31.823 -0.311 0.000 1.224 64 V HN 0.673 nan 8.190 nan 0.000 0.496 65 Y N 1.160 121.425 120.300 -0.058 0.000 2.299 65 Y HA 0.214 4.762 4.550 -0.003 0.000 0.335 65 Y C 1.150 176.925 175.900 -0.210 0.000 1.287 65 Y CA -0.885 57.196 58.100 -0.032 0.000 1.424 65 Y CB 0.233 38.662 38.460 -0.052 0.000 1.326 65 Y HN 0.524 nan 8.280 nan 0.000 0.567 66 D N 1.236 121.672 120.400 0.061 0.000 2.629 66 D HA -0.065 4.573 4.640 -0.003 0.000 0.228 66 D C 0.300 176.486 176.300 -0.189 0.000 1.127 66 D CA 1.118 55.081 54.000 -0.061 0.000 0.855 66 D CB -0.010 40.867 40.800 0.127 0.000 1.180 66 D HN 0.611 nan 8.370 nan 0.000 0.484 67 N N -0.909 117.612 118.700 -0.299 0.000 2.967 67 N HA -0.155 4.583 4.740 -0.003 0.000 0.241 67 N C -1.010 174.176 175.510 -0.541 0.000 0.983 67 N CA 0.491 53.374 53.050 -0.278 0.000 0.918 67 N CB -0.845 37.688 38.487 0.077 0.000 1.109 67 N HN 0.167 nan 8.380 nan 0.000 0.567 68 V N 0.926 120.370 119.914 -0.783 0.000 2.439 68 V HA 0.604 4.722 4.120 -0.003 0.000 0.282 68 V C -0.225 175.250 176.094 -1.031 0.000 1.039 68 V CA -0.177 61.670 62.300 -0.755 0.000 0.913 68 V CB 0.798 32.127 31.823 -0.822 0.000 0.983 68 V HN 0.096 nan 8.190 nan 0.000 0.460 69 F N 4.970 124.793 119.950 -0.212 0.000 2.536 69 F HA 0.624 5.149 4.527 -0.003 0.000 0.322 69 F C -0.280 175.437 175.800 -0.139 0.000 1.144 69 F CA -0.603 57.310 58.000 -0.146 0.000 0.924 69 F CB 1.599 40.548 39.000 -0.086 0.000 1.181 69 F HN 0.164 nan 8.300 nan 0.000 0.438 70 L N 3.640 124.865 121.223 0.003 0.000 2.325 70 L HA 0.483 4.821 4.340 -0.003 0.000 0.281 70 L C 0.119 176.994 176.870 0.008 0.000 1.004 70 L CA -0.695 54.134 54.840 -0.018 0.000 0.823 70 L CB 1.637 43.658 42.059 -0.063 0.000 1.236 70 L HN 0.605 nan 8.230 nan 0.000 0.415 71 E N 1.394 121.597 120.200 0.004 0.000 2.376 71 E HA 0.098 4.446 4.350 -0.003 0.000 0.254 71 E C -0.772 175.819 176.600 -0.016 0.000 1.213 71 E CA -0.817 55.579 56.400 -0.007 0.000 0.945 71 E CB 0.785 30.471 29.700 -0.023 0.000 1.057 71 E HN 0.444 nan 8.360 nan 0.000 0.479 72 D N 1.597 121.990 120.400 -0.012 0.000 2.506 72 D HA -0.069 4.569 4.640 -0.003 0.000 0.234 72 D C -0.026 176.265 176.300 -0.015 0.000 1.143 72 D CA 0.831 54.830 54.000 -0.001 0.000 0.871 72 D CB 0.233 41.041 40.800 0.013 0.000 1.190 72 D HN 0.383 nan 8.370 nan 0.000 0.459 73 D N -0.812 119.596 120.400 0.013 0.000 3.076 73 D HA -0.168 4.470 4.640 -0.003 0.000 0.218 73 D C -0.142 176.169 176.300 0.019 0.000 1.156 73 D CA 0.380 54.399 54.000 0.031 0.000 0.921 73 D CB -1.279 39.544 40.800 0.038 0.000 1.113 73 D HN 0.118 nan 8.370 nan 0.000 0.418 74 V N 0.577 120.494 119.914 0.005 0.000 2.715 74 V HA 0.237 4.355 4.120 -0.003 0.000 0.299 74 V C 0.389 176.536 176.094 0.088 0.000 1.054 74 V CA -0.005 62.309 62.300 0.024 0.000 1.077 74 V CB 0.933 32.762 31.823 0.010 0.000 0.972 74 V HN 0.135 nan 8.190 nan 0.000 0.484 75 F N 4.326 124.249 119.950 -0.045 0.000 2.449 75 F HA 0.504 5.029 4.527 -0.002 0.000 0.342 75 F C -0.091 175.674 175.800 -0.059 0.000 1.127 75 F CA -0.525 57.448 58.000 -0.045 0.000 0.975 75 F CB 0.859 39.821 39.000 -0.062 0.000 1.146 75 F HN 0.421 nan 8.300 nan 0.000 0.444 76 C N 5.577 124.618 119.300 -0.432 0.000 2.251 76 C HA 0.652 5.110 4.460 -0.003 0.000 0.323 76 C C 1.010 175.747 174.990 -0.422 0.000 1.241 76 C CA -0.788 58.072 59.018 -0.264 0.000 1.601 76 C CB -0.227 27.435 27.740 -0.130 0.000 2.251 76 C HN 1.043 nan 8.230 nan 0.000 0.488 77 G N 4.333 113.048 108.800 -0.141 0.000 2.634 77 G HA2 0.454 4.412 3.960 -0.003 0.000 0.255 77 G HA3 0.454 4.412 3.960 -0.003 0.000 0.255 77 G C -2.465 172.389 174.900 -0.076 0.000 1.205 77 G CA -0.639 44.462 45.100 0.003 0.000 0.884 77 G HN 0.540 nan 8.290 nan 0.000 0.549 78 P HA 0.055 nan 4.420 nan 0.000 0.263 78 P C 0.173 177.443 177.300 -0.049 0.000 1.195 78 P CA 0.514 63.589 63.100 -0.041 0.000 0.762 78 P CB 1.015 32.708 31.700 -0.012 0.000 0.799 79 S N -0.973 114.693 115.700 -0.058 0.000 3.476 79 S HA -0.224 4.244 4.470 -0.003 0.000 0.309 79 S C 0.720 175.267 174.600 -0.087 0.000 1.222 79 S CA 1.266 59.431 58.200 -0.057 0.000 0.922 79 S CB -2.120 61.057 63.200 -0.038 0.000 1.023 79 S HN 0.764 nan 8.310 nan 0.000 0.591 80 M N -0.183 119.340 119.600 -0.130 0.000 2.232 80 M HA 0.604 5.082 4.480 -0.003 0.000 0.321 80 M C -0.298 175.846 176.300 -0.261 0.000 1.101 80 M CA -0.055 55.120 55.300 -0.207 0.000 1.181 80 M CB 0.281 32.723 32.600 -0.263 0.000 1.432 80 M HN -0.017 nan 8.290 nan 0.000 0.457 81 V N 3.311 123.042 119.914 -0.305 0.000 2.482 81 V HA 0.520 4.638 4.120 -0.003 0.000 0.295 81 V C -0.869 175.068 176.094 -0.262 0.000 1.026 81 V CA -0.413 61.770 62.300 -0.195 0.000 0.856 81 V CB 0.922 32.705 31.823 -0.066 0.000 1.001 81 V HN 0.794 nan 8.190 nan 0.000 0.424 82 F N 2.472 122.449 119.950 0.045 0.000 2.378 82 F HA 0.767 5.293 4.527 -0.002 0.000 0.325 82 F C 0.941 176.847 175.800 0.178 0.000 1.097 82 F CA -0.321 57.727 58.000 0.080 0.000 1.079 82 F CB 1.917 40.949 39.000 0.054 0.000 1.240 82 F HN 0.572 nan 8.300 nan 0.000 0.519 83 T N -1.927 112.821 114.554 0.323 0.000 2.887 83 T HA 0.456 4.804 4.350 -0.003 0.000 0.292 83 T C -0.266 174.451 174.700 0.028 0.000 1.087 83 T CA -0.732 61.446 62.100 0.130 0.000 1.009 83 T CB 1.927 70.832 68.868 0.062 0.000 1.203 83 T HN 0.593 nan 8.240 nan 0.000 0.518 84 N N -1.161 117.449 118.700 -0.150 0.000 2.067 84 N HA 0.196 4.934 4.740 -0.003 0.000 0.227 84 N C -0.786 174.661 175.510 -0.105 0.000 1.348 84 N CA -0.198 52.709 53.050 -0.238 0.000 0.879 84 N CB 0.532 38.631 38.487 -0.647 0.000 1.109 84 N HN 0.457 nan 8.380 nan 0.000 0.501 85 V N 1.921 121.815 119.914 -0.034 0.000 2.495 85 V HA 0.273 4.391 4.120 -0.003 0.000 0.298 85 V C 0.171 176.342 176.094 0.129 0.000 1.031 85 V CA -0.841 61.524 62.300 0.108 0.000 0.871 85 V CB 1.603 33.492 31.823 0.111 0.000 0.988 85 V HN 0.170 nan 8.190 nan 0.000 0.432 86 Y N 4.590 124.912 120.300 0.036 0.000 2.263 86 Y HA -0.036 4.512 4.550 -0.003 0.000 0.292 86 Y C 1.408 177.319 175.900 0.018 0.000 1.130 86 Y CA 1.665 59.781 58.100 0.027 0.000 1.179 86 Y CB 0.568 39.049 38.460 0.034 0.000 0.998 86 Y HN 0.787 nan 8.280 nan 0.000 0.532 87 N N 0.142 118.912 118.700 0.116 0.000 2.723 87 N HA 0.231 4.970 4.740 -0.003 0.000 0.290 87 N C -3.346 172.183 175.510 0.032 0.000 1.882 87 N CA -1.716 51.353 53.050 0.030 0.000 0.851 87 N CB 0.023 38.577 38.487 0.112 0.000 1.234 87 N HN 0.075 nan 8.380 nan 0.000 0.491 88 P HA 0.261 nan 4.420 nan 0.000 0.271 88 P C -0.442 176.859 177.300 0.002 0.000 1.216 88 P CA -0.120 62.988 63.100 0.012 0.000 0.776 88 P CB 1.077 32.771 31.700 -0.010 0.000 0.881 89 R N 1.414 121.919 120.500 0.009 0.000 2.538 89 R HA 0.425 4.763 4.340 -0.003 0.000 0.292 89 R C 0.859 177.160 176.300 0.002 0.000 1.008 89 R CA -0.735 55.366 56.100 0.003 0.000 0.896 89 R CB 1.904 32.208 30.300 0.007 0.000 1.187 89 R HN 0.499 nan 8.270 nan 0.000 0.440 90 A N 2.135 124.953 122.820 -0.004 0.000 2.019 90 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 90 A C 1.712 179.296 177.584 -0.001 0.000 1.164 90 A CA 2.050 54.085 52.037 -0.005 0.000 0.644 90 A CB -0.151 18.844 19.000 -0.009 0.000 0.805 90 A HN 0.723 nan 8.150 nan 0.000 0.449 91 A N -0.886 121.934 122.820 -0.001 0.000 2.119 91 A HA 0.308 4.627 4.320 -0.003 0.000 0.217 91 A C 0.810 178.395 177.584 0.002 0.000 1.153 91 A CA 0.492 52.529 52.037 0.000 0.000 0.692 91 A CB -0.297 18.703 19.000 -0.000 0.000 0.799 91 A HN 0.435 nan 8.150 nan 0.000 0.458 92 I N 0.520 121.093 120.570 0.005 0.000 2.405 92 I HA 0.169 4.337 4.170 -0.003 0.000 0.280 92 I C -0.176 175.946 176.117 0.008 0.000 1.027 92 I CA -0.411 60.893 61.300 0.006 0.000 1.161 92 I CB 1.457 39.463 38.000 0.010 0.000 1.300 92 I HN 0.218 nan 8.210 nan 0.000 0.463 93 E N 6.361 126.563 120.200 0.002 0.000 2.351 93 E HA 0.109 4.457 4.350 -0.003 0.000 0.266 93 E C 0.185 176.782 176.600 -0.005 0.000 1.031 93 E CA 0.080 56.481 56.400 0.000 0.000 0.911 93 E CB 0.604 30.299 29.700 -0.009 0.000 0.986 93 E HN 0.482 nan 8.360 nan 0.000 0.446 94 R N 3.773 124.280 120.500 0.011 0.000 2.652 94 R HA 0.104 4.442 4.340 -0.003 0.000 0.372 94 R C 0.973 177.233 176.300 -0.066 0.000 1.104 94 R CA -0.149 55.957 56.100 0.011 0.000 1.072 94 R CB 0.375 30.716 30.300 0.069 0.000 1.367 94 R HN 0.456 nan 8.270 nan 0.000 0.577 95 K N 0.388 120.684 120.400 -0.173 0.000 2.281 95 K HA -0.119 4.199 4.320 -0.003 0.000 0.203 95 K C 1.773 177.954 176.600 -0.697 0.000 1.046 95 K CA 1.821 57.763 56.287 -0.576 0.000 0.938 95 K CB 0.075 32.391 32.500 -0.306 0.000 0.737 95 K HN 0.105 nan 8.250 nan 0.000 0.458 96 S N 0.266 115.774 115.700 -0.321 0.000 2.593 96 S HA 0.012 4.480 4.470 -0.003 0.000 0.217 96 S C 0.976 175.495 174.600 -0.135 0.000 0.966 96 S CA 0.224 58.296 58.200 -0.213 0.000 0.914 96 S CB 0.108 63.239 63.200 -0.114 0.000 0.776 96 S HN 0.247 nan 8.310 nan 0.000 0.523 97 E N 0.362 120.502 120.200 -0.101 0.000 2.624 97 E HA 0.196 4.544 4.350 -0.003 0.000 0.210 97 E C -0.943 175.751 176.600 0.157 0.000 0.997 97 E CA -0.572 55.844 56.400 0.027 0.000 0.999 97 E CB 0.247 29.976 29.700 0.049 0.000 1.040 97 E HN 0.447 nan 8.360 nan 0.000 0.469 98 Y N 1.838 122.156 120.300 0.030 0.000 2.702 98 Y HA 0.026 4.574 4.550 -0.003 0.000 0.336 98 Y C 0.950 176.880 175.900 0.050 0.000 1.235 98 Y CA -0.103 58.021 58.100 0.039 0.000 1.492 98 Y CB 0.146 38.628 38.460 0.038 0.000 1.308 98 Y HN -0.105 nan 8.280 nan 0.000 0.589 99 R N 2.018 122.643 120.500 0.209 0.000 2.604 99 R HA 0.306 4.644 4.340 -0.003 0.000 0.287 99 R C -0.908 175.474 176.300 0.137 0.000 0.970 99 R CA -1.085 55.098 56.100 0.138 0.000 0.946 99 R CB 1.137 31.495 30.300 0.097 0.000 1.127 99 R HN 0.520 nan 8.270 nan 0.000 0.473 100 D N 1.007 121.496 120.400 0.149 0.000 2.304 100 D HA 0.157 4.795 4.640 -0.003 0.000 0.247 100 D C -0.366 176.026 176.300 0.154 0.000 1.089 100 D CA 0.346 54.465 54.000 0.198 0.000 0.910 100 D CB 1.418 42.363 40.800 0.241 0.000 1.199 100 D HN 0.309 nan 8.370 nan 0.000 0.426 101 T N 1.899 116.538 114.554 0.142 0.000 2.864 101 T HA 0.470 4.818 4.350 -0.003 0.000 0.310 101 T C 0.257 175.040 174.700 0.139 0.000 1.040 101 T CA -0.472 61.702 62.100 0.123 0.000 0.977 101 T CB 0.274 69.212 68.868 0.116 0.000 0.976 101 T HN 0.140 nan 8.240 nan 0.000 0.459 102 I N 3.253 123.912 120.570 0.148 0.000 2.354 102 I HA 0.469 4.637 4.170 -0.003 0.000 0.292 102 I C -0.441 175.733 176.117 0.095 0.000 0.989 102 I CA -1.018 60.367 61.300 0.141 0.000 1.188 102 I CB 1.699 39.759 38.000 0.099 0.000 1.342 102 I HN 0.249 nan 8.210 nan 0.000 0.457 103 V N 6.783 126.744 119.914 0.078 0.000 2.378 103 V HA 0.450 4.568 4.120 -0.003 0.000 0.288 103 V C 0.251 176.353 176.094 0.014 0.000 1.016 103 V CA -0.865 61.470 62.300 0.059 0.000 0.840 103 V CB 1.317 33.197 31.823 0.094 0.000 0.994 103 V HN 0.625 nan 8.190 nan 0.000 0.431 104 R N 2.255 122.745 120.500 -0.017 0.000 2.583 104 R HA 0.326 4.664 4.340 -0.003 0.000 0.268 104 R C 0.279 176.498 176.300 -0.135 0.000 1.101 104 R CA -0.688 55.378 56.100 -0.056 0.000 1.180 104 R CB 0.583 30.853 30.300 -0.050 0.000 1.128 104 R HN 0.829 nan 8.270 nan 0.000 0.568 105 Q N 0.169 119.872 119.800 -0.161 0.000 2.304 105 Q HA 0.022 4.360 4.340 -0.003 0.000 0.315 105 Q C 0.584 176.233 176.000 -0.586 0.000 1.075 105 Q CA 1.530 57.182 55.803 -0.251 0.000 0.988 105 Q CB 0.111 28.746 28.738 -0.172 0.000 1.146 105 Q HN 0.828 nan 8.270 nan 0.000 0.383 106 G N 2.122 110.623 108.800 -0.497 0.000 2.184 106 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.264 106 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.264 106 G C 0.243 174.921 174.900 -0.370 0.000 0.975 106 G CA 0.110 44.820 45.100 -0.650 0.000 0.642 106 G HN 1.086 nan 8.290 nan 0.000 0.536 107 A N -0.113 122.547 122.820 -0.267 0.000 2.483 107 A HA 0.578 4.896 4.320 -0.003 0.000 0.238 107 A C 0.658 178.212 177.584 -0.050 0.000 1.070 107 A CA 1.498 53.467 52.037 -0.113 0.000 0.770 107 A CB 0.334 19.288 19.000 -0.076 0.000 1.008 107 A HN 0.813 nan 8.150 nan 0.000 0.497 108 T N 2.833 117.327 114.554 -0.101 0.000 2.770 108 T HA 0.513 4.861 4.350 -0.003 0.000 0.283 108 T C -0.408 174.111 174.700 -0.303 0.000 0.988 108 T CA -0.109 61.858 62.100 -0.222 0.000 0.957 108 T CB 0.380 68.910 68.868 -0.563 0.000 0.930 108 T HN 0.434 nan 8.240 nan 0.000 0.443 109 L N 3.381 124.525 121.223 -0.132 0.000 2.277 109 L HA 0.524 4.862 4.340 -0.003 0.000 0.284 109 L C 1.211 178.003 176.870 -0.131 0.000 1.028 109 L CA -0.957 53.793 54.840 -0.150 0.000 0.835 109 L CB 0.872 42.852 42.059 -0.131 0.000 1.215 109 L HN 0.704 nan 8.230 nan 0.000 0.425 110 G N 2.084 110.769 108.800 -0.192 0.000 2.614 110 G HA2 0.374 4.332 3.960 -0.003 0.000 0.239 110 G HA3 0.374 4.332 3.960 -0.003 0.000 0.239 110 G C 0.395 175.270 174.900 -0.043 0.000 1.240 110 G CA -0.248 44.790 45.100 -0.103 0.000 0.842 110 G HN 0.796 nan 8.290 nan 0.000 0.584 111 A N 1.008 123.833 122.820 0.009 0.000 2.591 111 A HA 0.216 4.534 4.320 -0.003 0.000 0.244 111 A C 1.393 178.960 177.584 -0.029 0.000 1.031 111 A CA 0.981 53.018 52.037 -0.000 0.000 0.767 111 A CB -0.350 18.664 19.000 0.023 0.000 0.942 111 A HN 1.534 nan 8.150 nan 0.000 0.514 112 N N -0.958 117.711 118.700 -0.052 0.000 2.800 112 N HA -0.197 4.541 4.740 -0.003 0.000 0.250 112 N C 0.229 175.699 175.510 -0.067 0.000 1.078 112 N CA 1.233 54.250 53.050 -0.055 0.000 0.804 112 N CB -2.249 36.218 38.487 -0.033 0.000 1.135 112 N HN 1.362 nan 8.380 nan 0.000 0.565 113 C N -1.529 117.718 119.300 -0.089 0.000 2.563 113 C HA 0.786 5.244 4.460 -0.003 0.000 0.358 113 C C 0.821 175.733 174.990 -0.131 0.000 1.336 113 C CA -0.273 58.687 59.018 -0.097 0.000 2.454 113 C CB 0.859 28.538 27.740 -0.102 0.000 2.448 113 C HN 0.452 nan 8.230 nan 0.000 0.670 114 T N 1.219 115.707 114.554 -0.109 0.000 2.916 114 T HA 0.563 4.911 4.350 -0.003 0.000 0.298 114 T C -0.934 173.717 174.700 -0.082 0.000 1.031 114 T CA -0.357 61.679 62.100 -0.107 0.000 0.993 114 T CB 1.562 70.393 68.868 -0.061 0.000 1.045 114 T HN 0.734 nan 8.240 nan 0.000 0.454 115 V N 3.192 123.062 119.914 -0.074 0.000 2.350 115 V HA 0.335 4.453 4.120 -0.003 0.000 0.285 115 V C 0.183 176.319 176.094 0.070 0.000 1.014 115 V CA -0.873 61.433 62.300 0.010 0.000 0.831 115 V CB 1.545 33.397 31.823 0.048 0.000 1.000 115 V HN 0.780 nan 8.190 nan 0.000 0.433 116 V N 4.751 124.705 119.914 0.067 0.000 2.529 116 V HA 0.036 4.154 4.120 -0.003 0.000 0.292 116 V C 0.968 177.155 176.094 0.156 0.000 1.028 116 V CA -0.430 61.928 62.300 0.096 0.000 1.074 116 V CB 0.594 32.464 31.823 0.078 0.000 0.958 116 V HN 1.148 nan 8.190 nan 0.000 0.481 117 C N 3.764 123.167 119.300 0.172 0.000 2.665 117 C HA 0.581 5.039 4.460 -0.003 0.000 0.416 117 C C 1.651 176.743 174.990 0.169 0.000 1.305 117 C CA 0.138 59.255 59.018 0.165 0.000 1.903 117 C CB -0.665 27.155 27.740 0.133 0.000 2.704 117 C HN 1.652 nan 8.230 nan 0.000 0.629 118 G N 1.319 110.193 108.800 0.123 0.000 2.254 118 G HA2 0.149 4.107 3.960 -0.003 0.000 0.225 118 G HA3 0.149 4.107 3.960 -0.003 0.000 0.225 118 G C 0.330 175.280 174.900 0.082 0.000 1.003 118 G CA 0.231 45.380 45.100 0.083 0.000 0.622 118 G HN 2.073 nan 8.290 nan 0.000 0.507 119 A N 0.398 123.280 122.820 0.103 0.000 2.407 119 A HA 0.678 4.997 4.320 -0.003 0.000 0.248 119 A C 0.524 178.162 177.584 0.090 0.000 1.082 119 A CA 1.257 53.349 52.037 0.090 0.000 0.785 119 A CB 0.454 19.511 19.000 0.094 0.000 1.020 119 A HN 0.734 nan 8.150 nan 0.000 0.489 120 T N 2.219 116.818 114.554 0.075 0.000 2.824 120 T HA 0.543 4.891 4.350 -0.003 0.000 0.280 120 T C -0.227 174.512 174.700 0.066 0.000 0.995 120 T CA 0.031 62.174 62.100 0.071 0.000 1.009 120 T CB 0.612 69.514 68.868 0.057 0.000 0.955 120 T HN 0.421 nan 8.240 nan 0.000 0.452 121 I N 2.538 123.147 120.570 0.064 0.000 2.362 121 I HA 0.432 4.600 4.170 -0.003 0.000 0.289 121 I C 1.110 177.242 176.117 0.025 0.000 0.994 121 I CA -0.754 60.575 61.300 0.050 0.000 1.158 121 I CB 1.430 39.464 38.000 0.056 0.000 1.315 121 I HN 0.693 nan 8.210 nan 0.000 0.451 122 G N 5.317 114.132 108.800 0.024 0.000 2.616 122 G HA2 0.311 4.269 3.960 -0.003 0.000 0.268 122 G HA3 0.311 4.269 3.960 -0.003 0.000 0.268 122 G C -0.049 174.802 174.900 -0.082 0.000 1.213 122 G CA -0.675 44.424 45.100 -0.001 0.000 0.926 122 G HN 0.588 nan 8.290 nan 0.000 0.523 123 R N -0.564 119.855 120.500 -0.134 0.000 2.502 123 R HA 0.051 4.389 4.340 -0.003 0.000 0.292 123 R C -0.382 175.691 176.300 -0.378 0.000 0.998 123 R CA 0.344 56.284 56.100 -0.268 0.000 1.056 123 R CB -0.173 30.035 30.300 -0.153 0.000 0.939 123 R HN 0.631 nan 8.270 nan 0.000 0.411 124 Y N -1.471 118.684 120.300 -0.241 0.000 4.538 124 Y HA -0.339 4.208 4.550 -0.004 0.000 0.225 124 Y C 0.766 176.626 175.900 -0.066 0.000 1.074 124 Y CA 0.477 58.474 58.100 -0.170 0.000 1.942 124 Y CB -2.226 36.089 38.460 -0.242 0.000 1.618 124 Y HN 0.810 nan 8.280 nan 0.000 0.642 125 A N -0.006 122.824 122.820 0.016 0.000 2.492 125 A HA 0.431 4.749 4.320 -0.003 0.000 0.236 125 A C -0.360 177.330 177.584 0.176 0.000 1.078 125 A CA 0.544 52.650 52.037 0.115 0.000 0.773 125 A CB 0.217 19.251 19.000 0.056 0.000 1.023 125 A HN 0.499 nan 8.150 nan 0.000 0.504 126 F N 1.444 121.426 119.950 0.054 0.000 2.612 126 F HA 0.475 5.002 4.527 -0.002 0.000 0.332 126 F C -0.698 175.109 175.800 0.012 0.000 1.167 126 F CA -0.575 57.447 58.000 0.037 0.000 0.970 126 F CB 1.755 40.781 39.000 0.043 0.000 1.234 126 F HN 0.316 nan 8.300 nan 0.000 0.453 127 V N 5.983 125.843 119.914 -0.091 0.000 2.364 127 V HA 0.445 4.563 4.120 -0.003 0.000 0.272 127 V C 0.864 176.964 176.094 0.010 0.000 1.036 127 V CA -0.499 61.797 62.300 -0.008 0.000 0.880 127 V CB 0.850 32.631 31.823 -0.070 0.000 0.991 127 V HN 0.897 nan 8.190 nan 0.000 0.460 128 G N 3.746 112.649 108.800 0.173 0.000 2.614 128 G HA2 0.403 4.361 3.960 -0.003 0.000 0.239 128 G HA3 0.403 4.361 3.960 -0.003 0.000 0.239 128 G C 0.503 175.448 174.900 0.075 0.000 1.240 128 G CA 0.107 45.325 45.100 0.197 0.000 0.842 128 G HN 1.191 nan 8.290 nan 0.000 0.584 129 A N 0.056 122.927 122.820 0.086 0.000 2.584 129 A HA 0.484 4.802 4.320 -0.003 0.000 0.239 129 A C 1.793 179.385 177.584 0.013 0.000 1.043 129 A CA 1.366 53.423 52.037 0.034 0.000 0.756 129 A CB -0.495 18.530 19.000 0.042 0.000 0.963 129 A HN 2.676 nan 8.150 nan 0.000 0.511 130 G N 0.861 109.656 108.800 -0.010 0.000 2.184 130 G HA2 0.099 4.057 3.960 -0.003 0.000 0.264 130 G HA3 0.099 4.057 3.960 -0.003 0.000 0.264 130 G C 0.694 175.583 174.900 -0.018 0.000 0.975 130 G CA 0.757 45.847 45.100 -0.016 0.000 0.642 130 G HN 2.269 nan 8.290 nan 0.000 0.536 131 A N -0.684 122.127 122.820 -0.015 0.000 2.406 131 A HA 0.630 4.948 4.320 -0.003 0.000 0.243 131 A C 0.422 177.990 177.584 -0.026 0.000 1.082 131 A CA 0.630 52.659 52.037 -0.014 0.000 0.786 131 A CB 0.957 19.956 19.000 -0.003 0.000 1.029 131 A HN 1.157 nan 8.150 nan 0.000 0.495 132 V N 2.735 122.637 119.914 -0.020 0.000 2.326 132 V HA 0.241 4.359 4.120 -0.003 0.000 0.281 132 V C -0.228 175.861 176.094 -0.010 0.000 1.015 132 V CA -0.461 61.826 62.300 -0.022 0.000 0.823 132 V CB 1.154 32.964 31.823 -0.022 0.000 1.009 132 V HN 0.605 nan 8.190 nan 0.000 0.436 133 V N 6.007 125.917 119.914 -0.007 0.000 2.432 133 V HA 0.287 4.405 4.120 -0.003 0.000 0.271 133 V C 0.813 176.926 176.094 0.032 0.000 1.046 133 V CA -0.145 62.162 62.300 0.012 0.000 0.945 133 V CB 1.308 33.140 31.823 0.014 0.000 0.992 133 V HN 1.055 nan 8.190 nan 0.000 0.471 134 N N 4.151 122.876 118.700 0.041 0.000 2.305 134 N HA 0.157 4.895 4.740 -0.003 0.000 0.248 134 N C -0.339 175.219 175.510 0.080 0.000 1.290 134 N CA -0.548 52.544 53.050 0.070 0.000 0.873 134 N CB 0.747 39.268 38.487 0.057 0.000 1.261 134 N HN 0.787 nan 8.380 nan 0.000 0.504 135 K N -1.093 119.344 120.400 0.062 0.000 2.548 135 K HA 0.385 4.703 4.320 -0.003 0.000 0.282 135 K C -1.616 175.016 176.600 0.053 0.000 1.006 135 K CA -0.709 55.613 56.287 0.058 0.000 0.892 135 K CB 0.792 33.320 32.500 0.047 0.000 1.499 135 K HN -0.334 nan 8.250 nan 0.000 0.433 136 D N 0.994 121.425 120.400 0.053 0.000 2.472 136 D HA 0.121 4.759 4.640 -0.003 0.000 0.237 136 D C -0.495 175.836 176.300 0.050 0.000 1.141 136 D CA 0.039 54.072 54.000 0.055 0.000 0.875 136 D CB 1.007 41.841 40.800 0.056 0.000 1.192 136 D HN 0.281 nan 8.370 nan 0.000 0.450 137 V N 4.462 124.408 119.914 0.054 0.000 2.357 137 V HA 0.265 4.383 4.120 -0.003 0.000 0.284 137 V C -2.038 174.103 176.094 0.079 0.000 1.018 137 V CA -1.616 60.714 62.300 0.050 0.000 0.841 137 V CB 1.620 33.468 31.823 0.042 0.000 0.991 137 V HN 0.400 nan 8.190 nan 0.000 0.437 138 P HA 0.135 nan 4.420 nan 0.000 0.270 138 P C -0.516 176.923 177.300 0.231 0.000 1.223 138 P CA -0.388 62.831 63.100 0.198 0.000 0.785 138 P CB 0.421 32.307 31.700 0.310 0.000 0.923 139 D N 1.321 121.857 120.400 0.226 0.000 2.525 139 D HA -0.042 4.596 4.640 -0.003 0.000 0.235 139 D C 0.619 177.142 176.300 0.372 0.000 1.137 139 D CA 0.715 54.788 54.000 0.120 0.000 0.868 139 D CB -0.421 40.462 40.800 0.138 0.000 1.180 139 D HN 0.395 nan 8.370 nan 0.000 0.465 140 F N -1.714 118.465 119.950 0.381 0.000 2.825 140 F HA -0.311 4.213 4.527 -0.004 0.000 0.358 140 F C 1.012 177.094 175.800 0.470 0.000 0.639 140 F CA 0.567 58.819 58.000 0.421 0.000 1.153 140 F CB -1.803 37.410 39.000 0.354 0.000 1.610 140 F HN 0.407 nan 8.300 nan 0.000 0.305 141 A N 0.940 124.014 122.820 0.423 0.000 2.440 141 A HA 0.541 4.859 4.320 -0.003 0.000 0.251 141 A C -0.280 177.342 177.584 0.063 0.000 1.089 141 A CA -0.228 51.841 52.037 0.054 0.000 0.779 141 A CB 0.610 19.533 19.000 -0.130 0.000 1.022 141 A HN 0.398 nan 8.150 nan 0.000 0.492 142 L N 4.453 125.647 121.223 -0.050 0.000 2.272 142 L HA 0.618 4.956 4.340 -0.003 0.000 0.289 142 L C -0.234 176.614 176.870 -0.037 0.000 1.032 142 L CA -0.206 54.648 54.840 0.023 0.000 0.810 142 L CB 1.253 43.293 42.059 -0.033 0.000 1.205 142 L HN 0.704 nan 8.230 nan 0.000 0.422 143 V N 4.447 124.381 119.914 0.033 0.000 2.735 143 V HA 0.958 5.076 4.120 -0.003 0.000 0.310 143 V C -0.570 175.543 176.094 0.032 0.000 1.061 143 V CA -0.388 61.911 62.300 -0.002 0.000 0.913 143 V CB 1.515 33.333 31.823 -0.009 0.000 1.005 143 V HN 0.837 nan 8.190 nan 0.000 0.428 144 V N 0.231 120.150 119.914 0.008 0.000 3.114 144 V HA 1.124 5.242 4.120 -0.003 0.000 0.308 144 V C 0.199 176.293 176.094 0.000 0.000 1.168 144 V CA -0.011 62.299 62.300 0.016 0.000 1.015 144 V CB 1.086 32.918 31.823 0.015 0.000 1.050 144 V HN 2.790 nan 8.190 nan 0.000 0.433 145 G N 0.503 109.304 108.800 0.001 0.000 2.603 145 G HA2 0.254 4.212 3.960 -0.003 0.000 0.686 145 G HA3 0.254 4.212 3.960 -0.003 0.000 0.686 145 G C -1.156 173.740 174.900 -0.007 0.000 1.286 145 G CA -0.280 44.818 45.100 -0.005 0.000 0.871 145 G HN 1.846 nan 8.290 nan 0.000 0.568 146 V N 3.176 123.085 119.914 -0.009 0.000 2.325 146 V HA 0.557 4.675 4.120 -0.003 0.000 0.280 146 V C -1.023 175.066 176.094 -0.010 0.000 1.016 146 V CA -0.589 61.704 62.300 -0.011 0.000 0.818 146 V CB 1.009 32.824 31.823 -0.014 0.000 1.019 146 V HN 0.913 nan 8.190 nan 0.000 0.434 147 P HA 0.550 nan 4.420 nan 0.000 0.276 147 P C -0.341 176.956 177.300 -0.005 0.000 1.261 147 P CA -0.406 62.690 63.100 -0.005 0.000 0.800 147 P CB 1.218 32.918 31.700 -0.000 0.000 1.066 148 A N 2.067 124.885 122.820 -0.003 0.000 2.440 148 A HA 0.397 4.715 4.320 -0.003 0.000 0.251 148 A C 0.361 177.938 177.584 -0.011 0.000 1.089 148 A CA -0.240 51.793 52.037 -0.005 0.000 0.779 148 A CB -0.085 18.914 19.000 -0.002 0.000 1.022 148 A HN 0.426 nan 8.150 nan 0.000 0.492 149 R N 1.449 121.937 120.500 -0.020 0.000 2.807 149 R HA 0.349 4.687 4.340 -0.003 0.000 0.276 149 R C -0.620 175.644 176.300 -0.059 0.000 0.979 149 R CA -0.708 55.372 56.100 -0.034 0.000 0.928 149 R CB 1.375 31.657 30.300 -0.030 0.000 1.191 149 R HN 0.919 nan 8.270 nan 0.000 0.471 150 Q N 2.195 121.940 119.800 -0.093 0.000 2.296 150 Q HA 0.198 4.536 4.340 -0.003 0.000 0.262 150 Q C 0.710 176.611 176.000 -0.166 0.000 0.981 150 Q CA 0.032 55.736 55.803 -0.166 0.000 0.905 150 Q CB 0.572 29.157 28.738 -0.256 0.000 1.186 150 Q HN 0.745 nan 8.270 nan 0.000 0.399 151 I N 0.425 120.894 120.570 -0.168 0.000 4.227 151 I HA 0.572 4.740 4.170 -0.003 0.000 0.334 151 I C 0.560 176.576 176.117 -0.169 0.000 1.341 151 I CA -0.089 61.130 61.300 -0.135 0.000 1.123 151 I CB 0.919 38.870 38.000 -0.082 0.000 1.097 151 I HN 0.592 nan 8.210 nan 0.000 0.399 152 G N 0.264 108.893 108.800 -0.285 0.000 2.364 152 G HA2 0.379 4.337 3.960 -0.003 0.000 0.286 152 G HA3 0.379 4.337 3.960 -0.003 0.000 0.286 152 G C -2.544 172.072 174.900 -0.474 0.000 1.241 152 G CA -0.785 44.145 45.100 -0.283 0.000 0.887 152 G HN 0.175 nan 8.290 nan 0.000 0.484 153 W N -0.845 120.451 121.300 -0.006 0.000 3.022 153 W HA 0.758 5.416 4.660 -0.003 0.000 0.335 153 W C -0.406 176.094 176.519 -0.032 0.000 1.133 153 W CA -0.769 56.583 57.345 0.011 0.000 1.219 153 W CB 2.517 31.961 29.460 -0.027 0.000 1.409 153 W HN 0.480 nan 8.180 nan 0.000 0.507 154 M N 2.732 122.497 119.600 0.276 0.000 2.311 154 M HA 0.418 4.896 4.480 -0.003 0.000 0.325 154 M C 0.253 176.650 176.300 0.162 0.000 1.061 154 M CA -0.808 54.578 55.300 0.143 0.000 0.957 154 M CB 1.485 34.177 32.600 0.153 0.000 1.646 154 M HN 0.384 nan 8.290 nan 0.000 0.434 155 S N 4.094 119.783 115.700 -0.018 0.000 2.589 155 S HA 0.296 4.764 4.470 -0.003 0.000 0.265 155 S C 1.017 175.754 174.600 0.228 0.000 1.342 155 S CA -0.291 57.868 58.200 -0.068 0.000 1.005 155 S CB 0.674 63.852 63.200 -0.037 0.000 0.909 155 S HN 0.817 nan 8.310 nan 0.000 0.555 156 R N 0.037 120.702 120.500 0.274 0.000 2.119 156 R HA -0.200 4.138 4.340 -0.003 0.000 0.246 156 R C 2.199 178.614 176.300 0.191 0.000 1.146 156 R CA 2.155 58.305 56.100 0.083 0.000 0.962 156 R CB -0.899 29.279 30.300 -0.204 0.000 0.863 156 R HN 0.893 nan 8.270 nan 0.000 0.442 157 H N -0.683 118.450 119.070 0.105 0.000 2.491 157 H HA -0.020 4.533 4.556 -0.004 0.000 0.290 157 H C 0.878 176.234 175.328 0.047 0.000 1.050 157 H CA 1.567 57.657 56.048 0.070 0.000 1.309 157 H CB 0.105 29.903 29.762 0.060 0.000 1.392 157 H HN 0.461 nan 8.280 nan 0.000 0.554 158 G N -0.163 108.697 108.800 0.100 0.000 2.151 158 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.156 158 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.156 158 G C -0.473 174.397 174.900 -0.050 0.000 1.017 158 G CA 0.008 45.118 45.100 0.015 0.000 0.686 158 G HN 0.500 nan 8.290 nan 0.000 0.503 159 E N -0.131 120.076 120.200 0.012 0.000 2.312 159 E HA 0.454 4.802 4.350 -0.003 0.000 0.267 159 E C -0.052 176.524 176.600 -0.039 0.000 0.894 159 E CA -0.868 55.518 56.400 -0.023 0.000 0.773 159 E CB 1.514 31.241 29.700 0.045 0.000 1.241 159 E HN 0.303 nan 8.360 nan 0.000 0.432 160 Q N 1.347 121.113 119.800 -0.056 0.000 2.364 160 Q HA 0.161 4.499 4.340 -0.003 0.000 0.267 160 Q C -0.528 175.459 176.000 -0.021 0.000 0.999 160 Q CA 0.236 56.018 55.803 -0.035 0.000 0.886 160 Q CB 0.661 29.378 28.738 -0.036 0.000 1.243 160 Q HN 0.300 nan 8.270 nan 0.000 0.415 161 L N 1.862 123.079 121.223 -0.010 0.000 2.334 161 L HA 0.145 4.483 4.340 -0.003 0.000 0.277 161 L C 0.264 177.149 176.870 0.025 0.000 1.075 161 L CA -0.516 54.299 54.840 -0.042 0.000 0.804 161 L CB 0.879 42.842 42.059 -0.159 0.000 1.174 161 L HN 0.575 nan 8.230 nan 0.000 0.438 162 D N 4.170 124.572 120.400 0.004 0.000 2.608 162 D HA 0.312 4.950 4.640 -0.003 0.000 0.224 162 D C -0.831 175.487 176.300 0.029 0.000 1.123 162 D CA 0.257 54.272 54.000 0.025 0.000 1.030 162 D CB -0.253 40.553 40.800 0.010 0.000 1.093 162 D HN 0.238 nan 8.370 nan 0.000 0.497 163 L N 2.963 124.236 121.223 0.083 0.000 2.401 163 L HA 0.524 4.862 4.340 -0.003 0.000 0.266 163 L C -1.954 175.046 176.870 0.217 0.000 0.991 163 L CA -1.957 52.927 54.840 0.073 0.000 0.818 163 L CB 2.413 44.410 42.059 -0.103 0.000 1.321 163 L HN 0.137 nan 8.230 nan 0.000 0.413 164 P HA 0.141 nan 4.420 nan 0.000 0.272 164 P C 0.612 178.157 177.300 0.410 0.000 1.240 164 P CA -0.408 62.818 63.100 0.208 0.000 0.791 164 P CB 1.151 32.925 31.700 0.124 0.000 0.978 165 L N -0.772 120.628 121.223 0.296 0.000 2.156 165 L HA -0.008 4.330 4.340 -0.003 0.000 0.208 165 L C 1.493 178.579 176.870 0.360 0.000 1.095 165 L CA 1.341 56.368 54.840 0.312 0.000 0.770 165 L CB -0.375 41.718 42.059 0.058 0.000 0.914 165 L HN 0.378 nan 8.230 nan 0.000 0.439 166 R N -1.528 119.109 120.500 0.228 0.000 2.854 166 R HA 0.585 4.923 4.340 -0.003 0.000 0.271 166 R C 0.072 176.444 176.300 0.121 0.000 0.994 166 R CA -0.041 56.160 56.100 0.168 0.000 0.945 166 R CB 1.876 32.242 30.300 0.110 0.000 1.194 166 R HN 0.087 nan 8.270 nan 0.000 0.476 167 G N 1.252 110.108 108.800 0.092 0.000 2.499 167 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.232 167 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.232 167 G C -1.154 173.766 174.900 0.034 0.000 1.251 167 G CA -0.642 44.492 45.100 0.056 0.000 0.917 167 G HN 0.509 nan 8.290 nan 0.000 0.580 168 N N 1.109 119.819 118.700 0.016 0.000 2.284 168 N HA 0.855 5.593 4.740 -0.003 0.000 0.300 168 N C 0.221 175.722 175.510 -0.015 0.000 1.047 168 N CA 0.575 53.621 53.050 -0.006 0.000 0.821 168 N CB 1.676 40.161 38.487 -0.003 0.000 1.337 168 N HN 1.703 nan 8.380 nan 0.000 0.482 169 A N 1.025 123.821 122.820 -0.040 0.000 2.515 169 A HA 0.682 5.001 4.320 -0.003 0.000 0.292 169 A C -1.573 175.973 177.584 -0.063 0.000 1.065 169 A CA -0.659 51.353 52.037 -0.042 0.000 0.641 169 A CB 1.292 20.270 19.000 -0.037 0.000 1.306 169 A HN 0.547 nan 8.150 nan 0.000 0.441 170 E N -1.076 119.093 120.200 -0.052 0.000 2.367 170 E HA 0.729 5.077 4.350 -0.003 0.000 0.273 170 E C -0.670 175.905 176.600 -0.041 0.000 0.903 170 E CA -0.595 55.773 56.400 -0.054 0.000 0.764 170 E CB 2.520 32.194 29.700 -0.043 0.000 1.252 170 E HN 1.429 nan 8.360 nan 0.000 0.446 171 A N 0.675 123.480 122.820 -0.025 0.000 2.610 171 A HA 0.708 5.027 4.320 -0.003 0.000 0.291 171 A C -0.985 176.626 177.584 0.045 0.000 1.086 171 A CA -0.773 51.258 52.037 -0.010 0.000 0.677 171 A CB 1.645 20.619 19.000 -0.043 0.000 1.278 171 A HN 0.520 nan 8.150 nan 0.000 0.414 172 T N -2.008 112.569 114.554 0.039 0.000 2.888 172 T HA 0.515 4.863 4.350 -0.003 0.000 0.284 172 T C 0.249 174.993 174.700 0.073 0.000 1.017 172 T CA -0.444 61.702 62.100 0.078 0.000 1.022 172 T CB 0.998 69.879 68.868 0.023 0.000 1.013 172 T HN 1.653 nan 8.240 nan 0.000 0.465 173 C N 5.483 124.869 119.300 0.144 0.000 2.590 173 C HA 0.240 4.699 4.460 -0.003 0.000 0.411 173 C C -0.484 174.534 174.990 0.047 0.000 1.420 173 C CA -1.260 57.815 59.018 0.095 0.000 1.643 173 C CB -0.257 27.588 27.740 0.175 0.000 2.528 173 C HN 0.771 nan 8.230 nan 0.000 0.606 174 P HA -0.099 nan 4.420 nan 0.000 0.226 174 P C 0.882 178.198 177.300 0.027 0.000 1.153 174 P CA 1.588 64.703 63.100 0.026 0.000 0.777 174 P CB 0.011 31.730 31.700 0.032 0.000 0.794 175 H N 0.343 119.374 119.070 -0.064 0.000 2.361 175 H HA 0.003 4.556 4.556 -0.004 0.000 0.308 175 H C 1.792 177.018 175.328 -0.170 0.000 1.053 175 H CA 2.381 58.342 56.048 -0.146 0.000 1.377 175 H CB -0.188 29.399 29.762 -0.292 0.000 1.434 175 H HN 0.028 nan 8.280 nan 0.000 0.548 176 T N -3.596 110.898 114.554 -0.100 0.000 3.044 176 T HA 0.236 4.584 4.350 -0.003 0.000 0.250 176 T C 1.770 176.426 174.700 -0.073 0.000 1.081 176 T CA 0.608 62.641 62.100 -0.111 0.000 1.040 176 T CB 0.119 68.972 68.868 -0.024 0.000 0.962 176 T HN 0.560 nan 8.240 nan 0.000 0.506 177 G N 2.319 111.094 108.800 -0.041 0.000 2.212 177 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.266 177 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.266 177 G C -0.054 174.835 174.900 -0.018 0.000 0.978 177 G CA 0.386 45.468 45.100 -0.030 0.000 0.632 177 G HN 1.075 nan 8.290 nan 0.000 0.537 178 E N 0.395 120.591 120.200 -0.008 0.000 2.392 178 E HA 0.422 4.770 4.350 -0.003 0.000 0.264 178 E C 0.365 176.909 176.600 -0.094 0.000 1.024 178 E CA -0.492 55.863 56.400 -0.075 0.000 0.903 178 E CB 0.859 30.485 29.700 -0.123 0.000 0.963 178 E HN 0.468 nan 8.360 nan 0.000 0.432 179 R N 2.423 122.806 120.500 -0.195 0.000 2.404 179 R HA 0.259 4.597 4.340 -0.003 0.000 0.291 179 R C -1.294 174.762 176.300 -0.407 0.000 1.025 179 R CA -0.310 55.694 56.100 -0.161 0.000 0.991 179 R CB 0.636 30.860 30.300 -0.126 0.000 1.053 179 R HN 0.575 nan 8.270 nan 0.000 0.479 180 Y N 3.209 123.390 120.300 -0.198 0.000 2.485 180 Y HA 0.463 5.012 4.550 -0.002 0.000 0.345 180 Y C -0.078 175.683 175.900 -0.232 0.000 0.998 180 Y CA -0.786 57.148 58.100 -0.277 0.000 1.059 180 Y CB 1.807 40.037 38.460 -0.384 0.000 1.234 180 Y HN 0.379 nan 8.280 nan 0.000 0.461 181 I N 3.703 124.210 120.570 -0.105 0.000 2.406 181 I HA 0.304 4.472 4.170 -0.003 0.000 0.290 181 I C -1.238 174.787 176.117 -0.153 0.000 0.999 181 I CA -0.810 60.424 61.300 -0.109 0.000 1.124 181 I CB 1.687 39.633 38.000 -0.090 0.000 1.289 181 I HN 0.329 nan 8.210 nan 0.000 0.441 182 L N 6.305 127.425 121.223 -0.171 0.000 2.272 182 L HA 0.559 4.897 4.340 -0.003 0.000 0.289 182 L C -0.499 176.312 176.870 -0.097 0.000 1.032 182 L CA 0.451 55.168 54.840 -0.204 0.000 0.810 182 L CB 1.425 43.329 42.059 -0.258 0.000 1.205 182 L HN 0.526 nan 8.230 nan 0.000 0.422 183 T N 3.564 118.080 114.554 -0.064 0.000 2.890 183 T HA 0.288 4.636 4.350 -0.003 0.000 0.295 183 T C -0.880 173.826 174.700 0.010 0.000 0.993 183 T CA -0.340 61.748 62.100 -0.020 0.000 0.979 183 T CB 0.883 69.743 68.868 -0.014 0.000 0.967 183 T HN 0.646 nan 8.240 nan 0.000 0.441 184 D N 2.558 122.972 120.400 0.024 0.000 2.686 184 D HA -0.183 4.455 4.640 -0.003 0.000 0.235 184 D C 1.274 177.622 176.300 0.081 0.000 1.160 184 D CA 2.015 56.044 54.000 0.048 0.000 0.645 184 D CB -1.231 39.596 40.800 0.044 0.000 1.039 184 D HN 1.248 nan 8.370 nan 0.000 0.423 185 G N -2.122 106.736 108.800 0.096 0.000 2.155 185 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.257 185 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.257 185 G C 0.296 175.338 174.900 0.236 0.000 0.983 185 G CA 0.322 45.542 45.100 0.200 0.000 0.676 185 G HN 0.662 nan 8.290 nan 0.000 0.528 186 V N 0.276 120.245 119.914 0.093 0.000 2.409 186 V HA 0.576 4.694 4.120 -0.003 0.000 0.291 186 V C 0.617 176.657 176.094 -0.090 0.000 1.020 186 V CA -0.682 61.669 62.300 0.085 0.000 0.848 186 V CB 1.579 33.463 31.823 0.101 0.000 0.990 186 V HN 0.526 nan 8.190 nan 0.000 0.430 187 C N 7.629 126.818 119.300 -0.184 0.000 2.330 187 C HA 0.862 5.320 4.460 -0.003 0.000 0.344 187 C C 0.299 175.319 174.990 0.051 0.000 1.273 187 C CA -0.554 58.279 59.018 -0.309 0.000 1.879 187 C CB -0.071 27.233 27.740 -0.725 0.000 2.376 187 C HN 1.094 nan 8.230 nan 0.000 0.534 188 R N 4.421 124.899 120.500 -0.037 0.000 2.808 188 R HA 0.732 5.070 4.340 -0.003 0.000 0.272 188 R C -1.593 174.606 176.300 -0.168 0.000 0.995 188 R CA -0.974 55.156 56.100 0.050 0.000 0.917 188 R CB 1.004 31.343 30.300 0.065 0.000 1.217 188 R HN 0.534 nan 8.270 nan 0.000 0.471 189 L N 2.077 123.179 121.223 -0.202 0.000 2.367 189 L HA 0.416 4.754 4.340 -0.003 0.000 0.275 189 L C 0.133 176.832 176.870 -0.286 0.000 1.129 189 L CA 0.337 54.884 54.840 -0.488 0.000 0.839 189 L CB 1.018 42.879 42.059 -0.330 0.000 1.133 189 L HN 0.916 nan 8.230 nan 0.000 0.453 190 A N 0.000 122.626 122.820 -0.323 0.000 2.254 190 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 190 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 190 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486