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 1lvb_1_A DATA FIRST_RESID 8 DATA SEQUENCE PRDYNPISST ICHLTNESDG HTTSLYGIGF GPFIITNKHL FRRNNGTLLV DATA SEQUENCE QSLHGVFKVK NTTTLQQHLI DGRDXIIIRX PKDFPPFPQK LKFREPQREE DATA SEQUENCE RICLVTTNFQ TKSXSSXVSD TSCTFPSSDG IFWKHWIQTK DGQAGSPLVS DATA SEQUENCE TRDGFIVGIH SASNFTNTNN YFTSVPKNFX ELLTNQEAQQ WVSGWRLNAD DATA SEQUENCE SVLWGGHKVF XSKP 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.303 177.300 0.005 0.000 1.155 8 P CA 0.000 63.118 63.100 0.030 0.000 0.800 8 P CB 0.000 31.727 31.700 0.045 0.000 0.726 9 R N 1.490 121.988 120.500 -0.003 0.000 2.590 9 R HA 0.417 4.756 4.340 -0.001 0.000 0.274 9 R C -0.282 175.897 176.300 -0.202 0.000 1.061 9 R CA 0.080 56.080 56.100 -0.167 0.000 1.081 9 R CB 0.291 30.394 30.300 -0.328 0.000 0.984 9 R HN 0.451 nan 8.270 nan 0.000 0.448 10 D N 3.322 123.566 120.400 -0.260 0.000 2.317 10 D HA 0.091 4.731 4.640 -0.001 0.000 0.234 10 D C -0.610 175.520 176.300 -0.282 0.000 1.112 10 D CA -0.241 53.667 54.000 -0.152 0.000 0.840 10 D CB 0.462 41.212 40.800 -0.083 0.000 1.078 10 D HN 0.603 nan 8.370 nan 0.000 0.486 11 Y N 2.285 122.569 120.300 -0.027 0.000 2.457 11 Y HA 0.150 4.700 4.550 -0.001 0.000 0.263 11 Y C 1.764 177.643 175.900 -0.035 0.000 1.164 11 Y CA -0.371 57.706 58.100 -0.038 0.000 1.274 11 Y CB 0.009 38.439 38.460 -0.049 0.000 1.097 11 Y HN 0.388 nan 8.280 nan 0.000 0.523 12 N N 0.937 119.684 118.700 0.078 0.000 2.205 12 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 12 N C -0.990 174.543 175.510 0.038 0.000 1.015 12 N CA 1.239 54.320 53.050 0.051 0.000 0.862 12 N CB -1.404 37.104 38.487 0.035 0.000 0.986 12 N HN 0.291 nan 8.380 nan 0.000 0.429 13 P HA -0.031 nan 4.420 nan 0.000 0.221 13 P C 1.405 178.713 177.300 0.014 0.000 1.145 13 P CA 0.831 63.935 63.100 0.006 0.000 0.795 13 P CB 0.148 31.830 31.700 -0.030 0.000 0.775 14 I N -1.074 119.507 120.570 0.018 0.000 2.512 14 I HA -0.129 4.041 4.170 -0.001 0.000 0.247 14 I C 2.280 178.413 176.117 0.026 0.000 1.094 14 I CA 1.291 62.599 61.300 0.014 0.000 1.427 14 I CB -0.679 37.337 38.000 0.026 0.000 1.149 14 I HN -0.011 nan 8.210 nan 0.000 0.438 15 S N 0.768 116.490 115.700 0.037 0.000 2.419 15 S HA -0.168 4.301 4.470 -0.001 0.000 0.233 15 S C 2.005 176.630 174.600 0.042 0.000 1.016 15 S CA 1.337 59.545 58.200 0.014 0.000 0.974 15 S CB -0.819 62.377 63.200 -0.007 0.000 0.786 15 S HN 0.528 nan 8.310 nan 0.000 0.492 16 S N 1.595 117.335 115.700 0.068 0.000 2.515 16 S HA -0.043 4.426 4.470 -0.001 0.000 0.231 16 S C 1.692 176.390 174.600 0.163 0.000 0.987 16 S CA 0.918 59.189 58.200 0.118 0.000 0.936 16 S CB -1.002 62.269 63.200 0.119 0.000 0.766 16 S HN 0.819 nan 8.310 nan 0.000 0.528 17 T N -0.839 113.774 114.554 0.099 0.000 3.069 17 T HA 0.419 4.769 4.350 -0.001 0.000 0.252 17 T C 0.439 175.083 174.700 -0.093 0.000 1.053 17 T CA -0.520 61.581 62.100 0.001 0.000 0.964 17 T CB -0.586 68.254 68.868 -0.046 0.000 1.005 17 T HN 0.372 nan 8.240 nan 0.000 0.532 18 I N 2.152 122.762 120.570 0.066 0.000 2.529 18 I HA 0.263 4.432 4.170 -0.001 0.000 0.284 18 I C 0.073 176.377 176.117 0.311 0.000 1.082 18 I CA -0.785 60.599 61.300 0.140 0.000 1.406 18 I CB 0.504 38.579 38.000 0.125 0.000 1.405 18 I HN 0.291 nan 8.210 nan 0.000 0.548 19 C N 5.204 124.691 119.300 0.311 0.000 2.493 19 C HA 0.390 4.850 4.460 -0.001 0.000 0.326 19 C C 0.040 175.276 174.990 0.409 0.000 1.200 19 C CA -0.671 58.559 59.018 0.354 0.000 1.739 19 C CB 1.241 29.107 27.740 0.211 0.000 2.300 19 C HN 0.671 nan 8.230 nan 0.000 0.500 20 H N 2.072 121.262 119.070 0.200 0.000 2.467 20 H HA 0.637 5.193 4.556 -0.001 0.000 0.326 20 H C -1.478 173.784 175.328 -0.110 0.000 1.094 20 H CA -0.246 55.750 56.048 -0.086 0.000 1.253 20 H CB 0.794 30.533 29.762 -0.038 0.000 1.439 20 H HN 0.603 nan 8.280 nan 0.000 0.479 21 L N 4.333 125.150 121.223 -0.677 0.000 2.346 21 L HA 0.345 4.685 4.340 -0.001 0.000 0.276 21 L C -0.205 176.378 176.870 -0.478 0.000 1.006 21 L CA -0.702 53.891 54.840 -0.412 0.000 0.817 21 L CB 2.178 44.074 42.059 -0.270 0.000 1.272 21 L HN 0.585 nan 8.230 nan 0.000 0.421 22 T N 1.270 115.677 114.554 -0.245 0.000 2.864 22 T HA 0.236 4.586 4.350 -0.001 0.000 0.299 22 T C -0.521 174.119 174.700 -0.100 0.000 1.011 22 T CA -0.549 61.458 62.100 -0.154 0.000 0.975 22 T CB 0.926 69.767 68.868 -0.044 0.000 0.962 22 T HN 0.377 nan 8.240 nan 0.000 0.448 23 N N 3.140 121.772 118.700 -0.113 0.000 2.439 23 N HA 0.196 4.936 4.740 -0.001 0.000 0.249 23 N C -0.665 174.833 175.510 -0.019 0.000 1.003 23 N CA -0.457 52.543 53.050 -0.084 0.000 0.942 23 N CB 1.165 39.557 38.487 -0.158 0.000 1.115 23 N HN 0.546 nan 8.380 nan 0.000 0.505 24 E N 1.947 122.152 120.200 0.009 0.000 2.073 24 E HA 0.439 4.788 4.350 -0.001 0.000 0.269 24 E C -1.429 175.201 176.600 0.049 0.000 0.917 24 E CA -0.433 55.986 56.400 0.031 0.000 0.757 24 E CB 0.350 30.065 29.700 0.024 0.000 1.111 24 E HN 0.327 nan 8.360 nan 0.000 0.410 25 S N 3.788 119.530 115.700 0.069 0.000 2.540 25 S HA 0.254 4.724 4.470 -0.001 0.000 0.275 25 S C -1.169 173.492 174.600 0.103 0.000 1.123 25 S CA -0.892 57.352 58.200 0.074 0.000 0.907 25 S CB 1.200 64.441 63.200 0.067 0.000 1.081 25 S HN 0.653 nan 8.310 nan 0.000 0.476 26 D N 1.551 122.003 120.400 0.086 0.000 2.702 26 D HA -0.198 4.442 4.640 -0.001 0.000 0.233 26 D C 1.035 177.466 176.300 0.219 0.000 1.164 26 D CA 1.679 55.744 54.000 0.108 0.000 0.638 26 D CB -1.360 39.476 40.800 0.061 0.000 1.041 26 D HN 1.303 nan 8.370 nan 0.000 0.422 27 G N -0.537 108.350 108.800 0.145 0.000 2.148 27 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.254 27 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.254 27 G C 0.057 174.948 174.900 -0.015 0.000 0.981 27 G CA 0.827 45.972 45.100 0.076 0.000 0.670 27 G HN 0.694 nan 8.290 nan 0.000 0.528 28 H N -0.597 118.477 119.070 0.008 0.000 2.797 28 H HA 0.795 5.351 4.556 -0.001 0.000 0.372 28 H C 0.299 175.631 175.328 0.006 0.000 1.168 28 H CA 0.150 56.202 56.048 0.008 0.000 1.163 28 H CB 2.089 31.856 29.762 0.009 0.000 1.778 28 H HN 0.493 nan 8.280 nan 0.000 0.551 29 T N -1.116 113.509 114.554 0.118 0.000 2.912 29 T HA 0.585 4.935 4.350 -0.001 0.000 0.299 29 T C -0.810 173.920 174.700 0.050 0.000 1.052 29 T CA -0.897 61.240 62.100 0.061 0.000 0.996 29 T CB 1.488 70.374 68.868 0.030 0.000 1.070 29 T HN 0.470 nan 8.240 nan 0.000 0.465 30 T N 2.759 117.319 114.554 0.011 0.000 2.809 30 T HA 0.691 5.041 4.350 -0.001 0.000 0.284 30 T C -0.271 174.390 174.700 -0.066 0.000 0.992 30 T CA -0.754 61.345 62.100 -0.001 0.000 0.957 30 T CB 1.171 70.032 68.868 -0.012 0.000 0.942 30 T HN 0.988 nan 8.240 nan 0.000 0.439 31 S N 3.708 119.378 115.700 -0.050 0.000 2.500 31 S HA 0.919 5.388 4.470 -0.001 0.000 0.301 31 S C -0.777 173.722 174.600 -0.168 0.000 1.092 31 S CA -0.831 57.277 58.200 -0.154 0.000 1.030 31 S CB 0.986 64.165 63.200 -0.035 0.000 1.031 31 S HN 0.639 nan 8.310 nan 0.000 0.483 32 L N -1.127 119.866 121.223 -0.383 0.000 3.064 32 L HA 0.700 5.040 4.340 -0.001 0.000 0.282 32 L C -1.749 174.858 176.870 -0.438 0.000 1.045 32 L CA -1.328 53.362 54.840 -0.250 0.000 0.986 32 L CB -0.192 41.827 42.059 -0.066 0.000 1.571 32 L HN 0.652 nan 8.230 nan 0.000 0.377 33 Y N -0.675 119.641 120.300 0.028 0.000 2.488 33 Y HA 0.884 5.434 4.550 -0.001 0.000 0.325 33 Y C 0.838 176.761 175.900 0.038 0.000 1.204 33 Y CA 0.247 58.387 58.100 0.067 0.000 1.229 33 Y CB 2.159 40.708 38.460 0.147 0.000 1.274 33 Y HN 0.916 nan 8.280 nan 0.000 0.493 34 G N 0.516 109.448 108.800 0.220 0.000 2.725 34 G HA2 0.693 4.653 3.960 -0.001 0.000 0.288 34 G HA3 0.693 4.653 3.960 -0.001 0.000 0.288 34 G C -1.874 173.096 174.900 0.118 0.000 1.399 34 G CA -0.893 44.285 45.100 0.130 0.000 0.859 34 G HN 0.508 nan 8.290 nan 0.000 0.479 35 I N 1.168 121.792 120.570 0.089 0.000 2.382 35 I HA 0.415 4.585 4.170 -0.001 0.000 0.286 35 I C 0.818 176.919 176.117 -0.026 0.000 1.002 35 I CA -0.741 60.595 61.300 0.060 0.000 1.135 35 I CB 1.851 39.973 38.000 0.203 0.000 1.288 35 I HN 0.556 nan 8.210 nan 0.000 0.448 36 G N 5.342 113.893 108.800 -0.416 0.000 2.415 36 G HA2 0.490 4.449 3.960 -0.001 0.000 0.269 36 G HA3 0.490 4.449 3.960 -0.001 0.000 0.269 36 G C -1.289 173.539 174.900 -0.120 0.000 1.209 36 G CA -0.013 44.620 45.100 -0.779 0.000 0.835 36 G HN 0.469 nan 8.290 nan 0.000 0.534 37 F N 1.974 121.975 119.950 0.084 0.000 2.839 37 F HA 0.492 5.018 4.527 -0.000 0.000 0.344 37 F C 0.693 176.622 175.800 0.217 0.000 1.242 37 F CA 0.473 58.604 58.000 0.219 0.000 1.091 37 F CB 0.855 40.017 39.000 0.269 0.000 1.374 37 F HN 1.273 nan 8.300 nan 0.000 0.553 38 G N 6.753 115.538 108.800 -0.025 0.000 2.611 38 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.301 38 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.301 38 G C -1.992 172.909 174.900 0.001 0.000 1.233 38 G CA 0.105 45.153 45.100 -0.086 0.000 0.993 38 G HN 0.572 nan 8.290 nan 0.000 0.553 39 P HA 0.268 nan 4.420 nan 0.000 0.257 39 P C 0.061 177.324 177.300 -0.062 0.000 1.281 39 P CA 0.364 63.353 63.100 -0.185 0.000 0.826 39 P CB -0.149 31.318 31.700 -0.389 0.000 1.237 40 F N 0.074 120.196 119.950 0.287 0.000 2.497 40 F HA 0.562 5.089 4.527 -0.000 0.000 0.331 40 F C 0.868 176.807 175.800 0.232 0.000 1.060 40 F CA -1.508 56.628 58.000 0.227 0.000 0.989 40 F CB 1.612 40.745 39.000 0.222 0.000 1.245 40 F HN -0.399 nan 8.300 nan 0.000 0.486 41 I N 2.532 123.324 120.570 0.369 0.000 2.500 41 I HA 0.319 4.488 4.170 -0.001 0.000 0.286 41 I C -1.005 175.218 176.117 0.176 0.000 1.063 41 I CA -0.424 60.998 61.300 0.204 0.000 1.062 41 I CB 2.009 40.076 38.000 0.111 0.000 1.223 41 I HN 0.386 nan 8.210 nan 0.000 0.435 42 I N 5.454 126.117 120.570 0.155 0.000 2.342 42 I HA 0.463 4.632 4.170 -0.001 0.000 0.291 42 I C 0.331 176.512 176.117 0.107 0.000 1.010 42 I CA 0.139 61.515 61.300 0.127 0.000 1.308 42 I CB 1.671 39.753 38.000 0.137 0.000 1.400 42 I HN 0.563 nan 8.210 nan 0.000 0.488 43 T N 3.848 118.452 114.554 0.083 0.000 2.648 43 T HA 0.312 4.661 4.350 -0.001 0.000 0.304 43 T C -1.087 173.637 174.700 0.040 0.000 1.312 43 T CA -0.835 61.300 62.100 0.060 0.000 1.023 43 T CB 1.035 69.921 68.868 0.029 0.000 1.612 43 T HN 0.576 nan 8.240 nan 0.000 0.487 44 N N 1.626 120.325 118.700 -0.002 0.000 2.518 44 N HA 0.302 5.042 4.740 -0.001 0.000 0.266 44 N C 0.899 176.424 175.510 0.025 0.000 1.196 44 N CA -0.401 52.651 53.050 0.002 0.000 0.947 44 N CB 0.781 39.186 38.487 -0.137 0.000 1.098 44 N HN 0.570 nan 8.380 nan 0.000 0.450 45 K N 1.018 121.513 120.400 0.158 0.000 2.148 45 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 45 K C 1.268 178.158 176.600 0.483 0.000 1.050 45 K CA 0.891 57.336 56.287 0.264 0.000 0.942 45 K CB -0.052 32.509 32.500 0.102 0.000 0.724 45 K HN 0.763 nan 8.250 nan 0.000 0.446 46 H N 0.508 119.845 119.070 0.444 0.000 2.567 46 H HA -0.069 4.486 4.556 -0.001 0.000 0.276 46 H C 1.765 177.198 175.328 0.176 0.000 1.016 46 H CA 0.292 56.549 56.048 0.348 0.000 1.186 46 H CB -0.232 29.673 29.762 0.239 0.000 1.351 46 H HN 0.250 nan 8.280 nan 0.000 0.605 47 L N 0.137 121.255 121.223 -0.174 0.000 2.201 47 L HA -0.086 4.254 4.340 -0.001 0.000 0.212 47 L C 0.435 177.081 176.870 -0.374 0.000 1.105 47 L CA 0.934 55.552 54.840 -0.371 0.000 0.775 47 L CB -0.265 41.467 42.059 -0.545 0.000 0.913 47 L HN 0.108 nan 8.230 nan 0.000 0.440 48 F N -0.058 120.008 119.950 0.194 0.000 2.916 48 F HA 0.168 4.694 4.527 -0.001 0.000 0.294 48 F C 1.792 177.661 175.800 0.115 0.000 1.189 48 F CA -0.339 57.782 58.000 0.202 0.000 1.369 48 F CB -0.254 38.966 39.000 0.367 0.000 0.961 48 F HN 0.030 nan 8.300 nan 0.000 0.508 49 R N 0.984 121.594 120.500 0.184 0.000 2.159 49 R HA -0.038 4.302 4.340 -0.001 0.000 0.237 49 R C 0.151 176.464 176.300 0.021 0.000 1.131 49 R CA 1.377 57.532 56.100 0.091 0.000 0.982 49 R CB 0.062 30.413 30.300 0.084 0.000 0.868 49 R HN 0.214 nan 8.270 nan 0.000 0.453 50 R N -0.942 119.597 120.500 0.064 0.000 2.795 50 R HA 0.328 4.668 4.340 -0.001 0.000 0.275 50 R C -1.282 175.112 176.300 0.158 0.000 0.981 50 R CA -0.880 55.248 56.100 0.046 0.000 0.917 50 R CB 1.570 31.879 30.300 0.015 0.000 1.202 50 R HN 0.021 nan 8.270 nan 0.000 0.469 51 N N 1.443 120.221 118.700 0.130 0.000 2.732 51 N HA 0.089 4.829 4.740 -0.001 0.000 0.235 51 N C -1.682 173.892 175.510 0.107 0.000 1.466 51 N CA -0.304 52.870 53.050 0.205 0.000 0.751 51 N CB 0.372 38.982 38.487 0.206 0.000 1.317 51 N HN 0.679 nan 8.380 nan 0.000 0.525 52 N N 0.927 119.683 118.700 0.094 0.000 2.609 52 N HA 0.396 5.135 4.740 -0.001 0.000 0.251 52 N C -0.478 175.069 175.510 0.062 0.000 1.526 52 N CA 0.185 53.272 53.050 0.062 0.000 0.931 52 N CB 0.182 38.690 38.487 0.035 0.000 1.460 52 N HN 0.472 nan 8.380 nan 0.000 0.526 53 G N -0.863 107.983 108.800 0.076 0.000 2.929 53 G HA2 0.423 4.382 3.960 -0.001 0.000 0.123 53 G HA3 0.423 4.382 3.960 -0.001 0.000 0.123 53 G C -1.149 173.791 174.900 0.066 0.000 1.212 53 G CA 0.159 45.297 45.100 0.063 0.000 1.238 53 G HN 0.421 nan 8.290 nan 0.000 0.617 54 T N -1.769 112.819 114.554 0.057 0.000 2.916 54 T HA 0.696 5.045 4.350 -0.001 0.000 0.292 54 T C -1.444 173.285 174.700 0.049 0.000 1.055 54 T CA -0.598 61.533 62.100 0.053 0.000 1.009 54 T CB 2.162 71.049 68.868 0.031 0.000 1.118 54 T HN 1.038 nan 8.240 nan 0.000 0.497 55 L N 2.198 123.455 121.223 0.057 0.000 2.342 55 L HA 0.555 4.895 4.340 -0.001 0.000 0.276 55 L C -1.004 175.893 176.870 0.046 0.000 0.997 55 L CA -0.962 53.901 54.840 0.038 0.000 0.838 55 L CB 1.195 43.291 42.059 0.062 0.000 1.224 55 L HN 0.792 nan 8.230 nan 0.000 0.416 56 L N 6.211 127.446 121.223 0.020 0.000 2.278 56 L HA 0.483 4.823 4.340 -0.001 0.000 0.287 56 L C -0.973 175.921 176.870 0.040 0.000 1.072 56 L CA -0.461 54.402 54.840 0.039 0.000 0.819 56 L CB 1.358 43.433 42.059 0.027 0.000 1.176 56 L HN 0.415 nan 8.230 nan 0.000 0.435 57 V N 5.504 125.483 119.914 0.108 0.000 2.357 57 V HA 0.320 4.440 4.120 -0.001 0.000 0.284 57 V C -0.113 176.058 176.094 0.129 0.000 1.018 57 V CA -0.536 61.831 62.300 0.111 0.000 0.841 57 V CB 1.574 33.473 31.823 0.127 0.000 0.991 57 V HN 0.759 nan 8.190 nan 0.000 0.437 58 Q N 4.062 123.877 119.800 0.026 0.000 2.331 58 Q HA 0.741 5.081 4.340 -0.001 0.000 0.267 58 Q C -0.424 175.410 176.000 -0.276 0.000 1.006 58 Q CA -0.300 55.410 55.803 -0.156 0.000 0.818 58 Q CB 2.022 30.558 28.738 -0.336 0.000 1.276 58 Q HN 0.924 nan 8.270 nan 0.000 0.450 59 S N 2.516 118.102 115.700 -0.190 0.000 2.840 59 S HA 0.401 4.871 4.470 -0.001 0.000 0.307 59 S C 0.487 175.149 174.600 0.102 0.000 1.180 59 S CA -0.857 57.371 58.200 0.047 0.000 0.846 59 S CB 0.292 63.661 63.200 0.282 0.000 1.233 59 S HN 0.711 nan 8.310 nan 0.000 0.548 60 L N 0.547 121.947 121.223 0.294 0.000 2.456 60 L HA 0.016 4.356 4.340 -0.001 0.000 0.224 60 L C 2.064 179.099 176.870 0.274 0.000 1.148 60 L CA 1.053 56.081 54.840 0.314 0.000 0.825 60 L CB -0.715 41.530 42.059 0.310 0.000 0.937 60 L HN 0.756 nan 8.230 nan 0.000 0.450 61 H N -0.895 118.204 119.070 0.048 0.000 2.535 61 H HA 0.192 4.748 4.556 -0.000 0.000 0.273 61 H C 1.200 176.512 175.328 -0.026 0.000 0.983 61 H CA 0.012 56.025 56.048 -0.059 0.000 1.238 61 H CB 0.433 30.052 29.762 -0.239 0.000 1.412 61 H HN 0.412 nan 8.280 nan 0.000 0.562 62 G N 0.109 108.984 108.800 0.124 0.000 2.315 62 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.296 62 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.296 62 G C -1.645 173.303 174.900 0.079 0.000 1.289 62 G CA -0.661 44.488 45.100 0.082 0.000 0.996 62 G HN 0.025 nan 8.290 nan 0.000 0.487 63 V N 0.890 120.854 119.914 0.083 0.000 2.347 63 V HA 0.614 4.734 4.120 -0.001 0.000 0.280 63 V C -0.495 175.707 176.094 0.181 0.000 1.021 63 V CA -0.336 62.023 62.300 0.099 0.000 0.847 63 V CB 1.009 32.853 31.823 0.034 0.000 0.990 63 V HN 0.780 nan 8.190 nan 0.000 0.444 64 F N 5.233 125.248 119.950 0.108 0.000 2.443 64 F HA 0.632 5.159 4.527 -0.001 0.000 0.335 64 F C 0.016 175.864 175.800 0.079 0.000 1.104 64 F CA -0.537 57.547 58.000 0.141 0.000 1.013 64 F CB 1.281 40.477 39.000 0.326 0.000 1.136 64 F HN 0.361 nan 8.300 nan 0.000 0.470 65 K N 5.706 125.941 120.400 -0.274 0.000 2.323 65 K HA 0.565 4.884 4.320 -0.001 0.000 0.259 65 K C -1.782 174.735 176.600 -0.138 0.000 0.947 65 K CA -0.739 55.487 56.287 -0.101 0.000 0.819 65 K CB 1.719 34.159 32.500 -0.100 0.000 1.109 65 K HN 0.537 nan 8.250 nan 0.000 0.429 66 V N 5.878 125.845 119.914 0.089 0.000 2.406 66 V HA 0.113 4.233 4.120 -0.001 0.000 0.272 66 V C 0.850 176.973 176.094 0.049 0.000 1.043 66 V CA -0.266 62.107 62.300 0.122 0.000 0.915 66 V CB 1.171 33.097 31.823 0.173 0.000 0.988 66 V HN 0.868 nan 8.190 nan 0.000 0.466 67 K N 2.740 123.153 120.400 0.022 0.000 2.103 67 K HA -0.009 4.310 4.320 -0.001 0.000 0.204 67 K C 0.844 177.465 176.600 0.035 0.000 1.052 67 K CA 0.826 57.121 56.287 0.013 0.000 0.945 67 K CB 0.104 32.602 32.500 -0.004 0.000 0.722 67 K HN 0.543 nan 8.250 nan 0.000 0.443 68 N N 0.364 119.095 118.700 0.050 0.000 2.573 68 N HA 0.026 4.766 4.740 -0.001 0.000 0.262 68 N C 0.210 175.767 175.510 0.079 0.000 1.029 68 N CA -0.070 53.014 53.050 0.057 0.000 0.882 68 N CB 1.509 40.022 38.487 0.043 0.000 1.204 68 N HN 0.057 nan 8.380 nan 0.000 0.519 69 T N -1.057 113.561 114.554 0.105 0.000 2.833 69 T HA -0.179 4.170 4.350 -0.001 0.000 0.269 69 T C 1.817 176.584 174.700 0.112 0.000 1.054 69 T CA 1.942 64.137 62.100 0.159 0.000 1.135 69 T CB -0.560 68.458 68.868 0.250 0.000 0.869 69 T HN 0.505 nan 8.240 nan 0.000 0.466 70 T N 0.955 115.556 114.554 0.078 0.000 2.897 70 T HA -0.127 4.222 4.350 -0.001 0.000 0.271 70 T C 1.905 176.622 174.700 0.028 0.000 1.084 70 T CA 1.643 63.769 62.100 0.044 0.000 1.123 70 T CB -1.177 67.714 68.868 0.038 0.000 0.865 70 T HN 0.667 nan 8.240 nan 0.000 0.496 71 T N -1.218 113.357 114.554 0.036 0.000 3.069 71 T HA 0.408 4.758 4.350 -0.001 0.000 0.252 71 T C 0.341 175.053 174.700 0.021 0.000 1.053 71 T CA -0.678 61.438 62.100 0.026 0.000 0.964 71 T CB -0.254 68.631 68.868 0.028 0.000 1.005 71 T HN 0.228 nan 8.240 nan 0.000 0.532 72 L N 3.046 124.285 121.223 0.027 0.000 2.418 72 L HA 0.267 4.606 4.340 -0.001 0.000 0.274 72 L C 0.243 177.111 176.870 -0.003 0.000 1.135 72 L CA 0.125 54.980 54.840 0.024 0.000 0.870 72 L CB 0.359 42.465 42.059 0.078 0.000 1.154 72 L HN 0.296 nan 8.230 nan 0.000 0.462 73 Q N 5.232 125.023 119.800 -0.015 0.000 2.313 73 Q HA 0.231 4.570 4.340 -0.001 0.000 0.266 73 Q C -0.707 175.391 176.000 0.162 0.000 0.989 73 Q CA 0.001 55.823 55.803 0.031 0.000 0.890 73 Q CB 0.784 29.435 28.738 -0.146 0.000 1.200 73 Q HN 0.614 nan 8.270 nan 0.000 0.396 74 Q N 1.330 121.287 119.800 0.260 0.000 2.397 74 Q HA 0.468 4.808 4.340 -0.001 0.000 0.275 74 Q C -1.372 174.740 176.000 0.186 0.000 1.090 74 Q CA -0.950 54.989 55.803 0.227 0.000 0.809 74 Q CB 1.939 30.624 28.738 -0.089 0.000 1.362 74 Q HN 0.645 nan 8.270 nan 0.000 0.431 75 H N 2.129 121.150 119.070 -0.081 0.000 2.762 75 H HA 0.445 5.001 4.556 -0.001 0.000 0.310 75 H C -1.311 173.802 175.328 -0.358 0.000 1.004 75 H CA -0.483 55.307 56.048 -0.430 0.000 1.267 75 H CB 0.682 29.925 29.762 -0.865 0.000 1.437 75 H HN 0.592 nan 8.280 nan 0.000 0.498 76 L N 5.637 126.453 121.223 -0.678 0.000 2.331 76 L HA 0.249 4.589 4.340 -0.001 0.000 0.278 76 L C -0.122 176.415 176.870 -0.555 0.000 1.106 76 L CA -0.733 53.743 54.840 -0.607 0.000 0.824 76 L CB 0.890 42.491 42.059 -0.763 0.000 1.142 76 L HN 0.589 nan 8.230 nan 0.000 0.443 77 I N 2.477 122.830 120.570 -0.363 0.000 2.312 77 I HA 0.114 4.284 4.170 -0.001 0.000 0.291 77 I C 0.080 175.995 176.117 -0.337 0.000 1.031 77 I CA -0.476 60.667 61.300 -0.262 0.000 1.293 77 I CB 0.738 38.637 38.000 -0.169 0.000 1.403 77 I HN 0.505 nan 8.210 nan 0.000 0.484 78 D N 5.299 125.525 120.400 -0.290 0.000 2.583 78 D HA 0.120 4.760 4.640 -0.001 0.000 0.232 78 D C 1.455 177.576 176.300 -0.298 0.000 1.128 78 D CA 1.239 55.072 54.000 -0.277 0.000 0.859 78 D CB 0.609 41.293 40.800 -0.193 0.000 1.169 78 D HN 0.900 nan 8.370 nan 0.000 0.481 79 G N 2.525 111.108 108.800 -0.361 0.000 2.205 79 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.269 79 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.269 79 G C 0.519 175.115 174.900 -0.507 0.000 0.977 79 G CA 0.643 45.510 45.100 -0.389 0.000 0.652 79 G HN 0.552 nan 8.290 nan 0.000 0.539 80 R N -0.231 119.933 120.500 -0.559 0.000 2.832 80 R HA 0.547 4.886 4.340 -0.001 0.000 0.271 80 R C -0.367 175.574 176.300 -0.599 0.000 0.996 80 R CA -0.702 55.086 56.100 -0.521 0.000 0.977 80 R CB 1.114 31.207 30.300 -0.346 0.000 1.168 80 R HN 0.208 nan 8.270 nan 0.000 0.482 84 I N 7.095 127.700 120.570 0.059 0.000 2.378 84 I HA 0.465 4.635 4.170 -0.001 0.000 0.291 84 I C -0.560 175.690 176.117 0.223 0.000 0.992 84 I CA -0.624 60.717 61.300 0.067 0.000 1.154 84 I CB 1.653 39.553 38.000 -0.167 0.000 1.315 84 I HN 0.295 nan 8.210 nan 0.000 0.448 85 I N 5.897 126.614 120.570 0.244 0.000 2.354 85 I HA 0.399 4.569 4.170 -0.001 0.000 0.292 85 I C 0.219 176.494 176.117 0.263 0.000 0.989 85 I CA -0.609 60.845 61.300 0.258 0.000 1.188 85 I CB 1.637 39.764 38.000 0.211 0.000 1.342 85 I HN 0.611 nan 8.210 nan 0.000 0.457 89 K N 0.597 121.028 120.400 0.053 0.000 2.160 89 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 89 K C 0.753 177.390 176.600 0.063 0.000 1.047 89 K CA 1.710 58.017 56.287 0.033 0.000 0.930 89 K CB -0.136 32.374 32.500 0.016 0.000 0.720 89 K HN 0.626 nan 8.250 nan 0.000 0.450 90 D N 0.039 120.523 120.400 0.139 0.000 2.336 90 D HA -0.065 4.574 4.640 -0.001 0.000 0.228 90 D C -0.216 176.228 176.300 0.239 0.000 1.120 90 D CA -0.351 53.750 54.000 0.168 0.000 0.839 90 D CB -0.421 40.497 40.800 0.198 0.000 0.932 90 D HN -0.015 nan 8.370 nan 0.000 0.509 91 F N 2.339 122.226 119.950 -0.104 0.000 2.420 91 F HA 0.403 4.930 4.527 -0.000 0.000 0.352 91 F C -2.340 173.313 175.800 -0.244 0.000 1.108 91 F CA -2.884 54.858 58.000 -0.431 0.000 1.162 91 F CB 0.926 39.480 39.000 -0.744 0.000 1.118 91 F HN -0.290 nan 8.300 nan 0.000 0.510 92 P HA 0.139 nan 4.420 nan 0.000 0.262 92 P C -2.575 174.180 177.300 -0.908 0.000 1.199 92 P CA -0.600 62.084 63.100 -0.694 0.000 0.763 92 P CB 0.082 31.436 31.700 -0.576 0.000 0.790 93 P HA 0.125 nan 4.420 nan 0.000 0.272 93 P C -0.559 176.574 177.300 -0.278 0.000 1.223 93 P CA 0.174 63.098 63.100 -0.293 0.000 0.784 93 P CB 0.412 32.002 31.700 -0.184 0.000 0.923 94 F N 1.873 121.794 119.950 -0.049 0.000 2.411 94 F HA 0.448 4.975 4.527 -0.000 0.000 0.324 94 F C -1.525 174.215 175.800 -0.099 0.000 1.086 94 F CA -1.836 56.175 58.000 0.018 0.000 1.028 94 F CB -0.100 38.928 39.000 0.047 0.000 1.284 94 F HN 0.235 nan 8.300 nan 0.000 0.501 95 P HA 0.141 nan 4.420 nan 0.000 0.275 95 P C -1.174 175.923 177.300 -0.338 0.000 1.270 95 P CA -0.139 62.917 63.100 -0.074 0.000 0.791 95 P CB 0.390 32.084 31.700 -0.010 0.000 1.089 96 Q N -0.648 118.897 119.800 -0.426 0.000 2.144 96 Q HA 0.161 4.501 4.340 -0.001 0.000 0.305 96 Q C 0.474 176.290 176.000 -0.307 0.000 0.876 96 Q CA -0.091 55.198 55.803 -0.856 0.000 1.130 96 Q CB 0.449 28.785 28.738 -0.671 0.000 1.267 96 Q HN 0.348 nan 8.270 nan 0.000 0.433 97 K N -0.269 120.043 120.400 -0.147 0.000 2.323 97 K HA 0.087 4.407 4.320 -0.001 0.000 0.197 97 K C 0.392 177.006 176.600 0.022 0.000 1.043 97 K CA -0.093 56.175 56.287 -0.031 0.000 0.997 97 K CB 0.513 32.988 32.500 -0.042 0.000 0.807 97 K HN 0.050 nan 8.250 nan 0.000 0.497 98 L N 2.217 123.505 121.223 0.108 0.000 2.543 98 L HA -0.078 4.262 4.340 -0.001 0.000 0.285 98 L C 0.141 177.000 176.870 -0.018 0.000 1.236 98 L CA 1.114 55.983 54.840 0.048 0.000 0.871 98 L CB 0.096 42.291 42.059 0.226 0.000 1.121 98 L HN -0.044 nan 8.230 nan 0.000 0.501 99 K N 3.658 123.793 120.400 -0.442 0.000 2.324 99 K HA 0.565 4.884 4.320 -0.001 0.000 0.253 99 K C -1.086 175.116 176.600 -0.664 0.000 0.932 99 K CA -0.381 55.518 56.287 -0.646 0.000 0.799 99 K CB 1.746 33.304 32.500 -1.570 0.000 1.154 99 K HN 0.188 nan 8.250 nan 0.000 0.425 100 F N 1.322 121.191 119.950 -0.135 0.000 2.577 100 F HA 0.612 5.139 4.527 -0.001 0.000 0.318 100 F C 0.473 176.417 175.800 0.240 0.000 1.065 100 F CA -0.838 57.210 58.000 0.080 0.000 0.929 100 F CB 2.004 41.111 39.000 0.179 0.000 1.237 100 F HN 0.474 nan 8.300 nan 0.000 0.468 101 R N -0.288 120.443 120.500 0.385 0.000 2.728 101 R HA 0.411 4.751 4.340 -0.001 0.000 0.274 101 R C -1.817 174.542 176.300 0.097 0.000 1.032 101 R CA -1.115 55.142 56.100 0.263 0.000 0.866 101 R CB 1.252 31.720 30.300 0.280 0.000 1.263 101 R HN 0.600 nan 8.270 nan 0.000 0.475 102 E N 1.568 121.794 120.200 0.044 0.000 2.398 102 E HA 0.181 4.531 4.350 -0.001 0.000 0.263 102 E C -2.123 174.413 176.600 -0.107 0.000 1.046 102 E CA -1.658 54.722 56.400 -0.032 0.000 0.908 102 E CB 0.560 30.268 29.700 0.014 0.000 0.963 102 E HN 0.349 nan 8.360 nan 0.000 0.431 103 P HA 0.004 nan 4.420 nan 0.000 0.272 103 P C -0.950 176.216 177.300 -0.223 0.000 1.223 103 P CA 0.149 62.971 63.100 -0.464 0.000 0.784 103 P CB 0.583 31.512 31.700 -1.284 0.000 0.923 104 Q N 0.281 120.050 119.800 -0.051 0.000 2.359 104 Q HA 0.431 4.771 4.340 -0.001 0.000 0.275 104 Q C -0.116 176.067 176.000 0.306 0.000 1.082 104 Q CA -1.159 54.727 55.803 0.139 0.000 0.849 104 Q CB 1.773 30.550 28.738 0.065 0.000 1.377 104 Q HN 0.301 nan 8.270 nan 0.000 0.452 105 R N 1.119 121.802 120.500 0.304 0.000 2.502 105 R HA -0.106 4.233 4.340 -0.001 0.000 0.292 105 R C -0.504 175.930 176.300 0.224 0.000 0.998 105 R CA 1.036 57.310 56.100 0.290 0.000 1.056 105 R CB 0.091 30.499 30.300 0.180 0.000 0.939 105 R HN 0.807 nan 8.270 nan 0.000 0.411 106 E N 0.618 120.972 120.200 0.256 0.000 3.763 106 E HA -0.184 4.166 4.350 -0.001 0.000 0.319 106 E C -0.782 175.931 176.600 0.187 0.000 0.804 106 E CA 0.562 57.081 56.400 0.200 0.000 1.196 106 E CB -0.580 29.197 29.700 0.129 0.000 1.607 106 E HN 0.695 nan 8.360 nan 0.000 0.431 107 E N 1.074 121.406 120.200 0.220 0.000 2.502 107 E HA -0.023 4.326 4.350 -0.001 0.000 0.261 107 E C 0.344 177.030 176.600 0.143 0.000 0.974 107 E CA 0.692 57.178 56.400 0.143 0.000 0.936 107 E CB 0.396 30.162 29.700 0.110 0.000 0.926 107 E HN 0.100 nan 8.360 nan 0.000 0.459 108 R N 3.055 123.608 120.500 0.088 0.000 2.295 108 R HA 0.464 4.804 4.340 -0.001 0.000 0.324 108 R C 0.338 176.665 176.300 0.045 0.000 0.968 108 R CA -0.533 55.616 56.100 0.082 0.000 0.837 108 R CB 0.457 30.797 30.300 0.066 0.000 1.133 108 R HN 0.513 nan 8.270 nan 0.000 0.450 109 I N -0.953 119.637 120.570 0.033 0.000 3.002 109 I HA 0.731 4.901 4.170 -0.001 0.000 0.310 109 I C -0.209 175.863 176.117 -0.075 0.000 1.087 109 I CA -1.101 60.170 61.300 -0.047 0.000 1.017 109 I CB 2.405 40.331 38.000 -0.122 0.000 1.226 109 I HN 0.637 nan 8.210 nan 0.000 0.443 110 C N 2.783 121.992 119.300 -0.151 0.000 3.090 110 C HA 0.800 5.259 4.460 -0.001 0.000 0.305 110 C C -0.830 174.001 174.990 -0.266 0.000 1.292 110 C CA -0.864 58.034 59.018 -0.199 0.000 1.482 110 C CB 1.086 28.666 27.740 -0.265 0.000 1.897 110 C HN 0.956 nan 8.230 nan 0.000 0.469 111 L N 2.508 123.577 121.223 -0.256 0.000 2.282 111 L HA 0.763 5.102 4.340 -0.001 0.000 0.288 111 L C -0.435 176.282 176.870 -0.255 0.000 1.033 111 L CA -0.125 54.561 54.840 -0.256 0.000 0.807 111 L CB 1.377 43.306 42.059 -0.217 0.000 1.209 111 L HN 0.748 nan 8.230 nan 0.000 0.423 112 V N 4.874 124.649 119.914 -0.232 0.000 2.398 112 V HA 0.602 4.722 4.120 -0.001 0.000 0.286 112 V C 0.253 176.237 176.094 -0.183 0.000 1.026 112 V CA -0.270 61.907 62.300 -0.206 0.000 0.868 112 V CB 1.470 33.207 31.823 -0.143 0.000 0.982 112 V HN 0.914 nan 8.190 nan 0.000 0.443 113 T N 3.154 117.590 114.554 -0.196 0.000 2.916 113 T HA 0.677 5.027 4.350 -0.001 0.000 0.292 113 T C -0.496 174.053 174.700 -0.252 0.000 1.064 113 T CA -0.395 61.552 62.100 -0.255 0.000 1.011 113 T CB 2.075 70.792 68.868 -0.251 0.000 1.152 113 T HN 0.689 nan 8.240 nan 0.000 0.510 114 T N 2.301 116.643 114.554 -0.352 0.000 2.933 114 T HA 0.589 4.938 4.350 -0.001 0.000 0.305 114 T C -1.134 173.338 174.700 -0.380 0.000 1.092 114 T CA -0.766 61.130 62.100 -0.341 0.000 1.008 114 T CB 1.535 70.234 68.868 -0.281 0.000 1.102 114 T HN 0.573 nan 8.240 nan 0.000 0.469 115 N N 1.058 119.516 118.700 -0.404 0.000 2.310 115 N HA 0.618 5.358 4.740 -0.001 0.000 0.292 115 N C -1.820 173.469 175.510 -0.369 0.000 1.049 115 N CA -0.598 52.311 53.050 -0.234 0.000 0.849 115 N CB 0.928 39.348 38.487 -0.111 0.000 1.532 115 N HN 0.393 nan 8.380 nan 0.000 0.479 116 F N 1.747 121.735 119.950 0.063 0.000 2.427 116 F HA 0.495 5.022 4.527 -0.001 0.000 0.346 116 F C 0.598 176.400 175.800 0.003 0.000 1.120 116 F CA -0.584 57.439 58.000 0.038 0.000 1.033 116 F CB 1.590 40.621 39.000 0.051 0.000 1.126 116 F HN 0.213 nan 8.300 nan 0.000 0.462 117 Q N 0.887 120.791 119.800 0.174 0.000 2.486 117 Q HA 0.393 4.732 4.340 -0.001 0.000 0.274 117 Q C 0.894 176.956 176.000 0.104 0.000 1.076 117 Q CA -0.533 55.331 55.803 0.102 0.000 0.872 117 Q CB 1.394 30.167 28.738 0.058 0.000 1.383 117 Q HN 0.610 nan 8.270 nan 0.000 0.478 118 T N 0.743 115.338 114.554 0.069 0.000 2.708 118 T HA -0.072 4.278 4.350 -0.001 0.000 0.266 118 T C 0.874 175.610 174.700 0.060 0.000 1.037 118 T CA 1.459 63.594 62.100 0.059 0.000 1.146 118 T CB 0.086 68.978 68.868 0.041 0.000 0.865 118 T HN 0.295 nan 8.240 nan 0.000 0.435 119 K N 0.938 121.370 120.400 0.053 0.000 2.438 119 K HA 0.265 4.585 4.320 -0.001 0.000 0.205 119 K C 0.011 176.641 176.600 0.051 0.000 1.033 119 K CA -0.129 56.186 56.287 0.048 0.000 1.089 119 K CB 0.744 33.264 32.500 0.034 0.000 0.857 119 K HN 0.363 nan 8.250 nan 0.000 0.522 126 S N 4.828 120.395 115.700 -0.222 0.000 2.617 126 S HA 0.464 4.933 4.470 -0.001 0.000 0.259 126 S C 0.059 174.582 174.600 -0.129 0.000 1.301 126 S CA -0.301 57.812 58.200 -0.145 0.000 0.984 126 S CB 0.763 63.891 63.200 -0.120 0.000 0.954 126 S HN 0.811 nan 8.310 nan 0.000 0.572 127 D N 0.954 121.312 120.400 -0.070 0.000 2.363 127 D HA 0.270 4.910 4.640 -0.001 0.000 0.240 127 D C 0.029 176.308 176.300 -0.036 0.000 1.236 127 D CA 0.278 54.253 54.000 -0.042 0.000 0.927 127 D CB 0.263 41.056 40.800 -0.013 0.000 1.150 127 D HN 0.598 nan 8.370 nan 0.000 0.458 128 T N 0.471 115.019 114.554 -0.011 0.000 2.869 128 T HA 0.414 4.764 4.350 -0.001 0.000 0.295 128 T C 0.212 174.938 174.700 0.043 0.000 0.987 128 T CA -0.178 61.927 62.100 0.008 0.000 1.109 128 T CB 0.967 69.850 68.868 0.024 0.000 0.932 128 T HN 0.217 nan 8.240 nan 0.000 0.518 129 S N 0.118 115.858 115.700 0.068 0.000 2.685 129 S HA 0.669 5.139 4.470 -0.001 0.000 0.282 129 S C -0.176 174.523 174.600 0.165 0.000 1.159 129 S CA -0.874 57.401 58.200 0.126 0.000 0.833 129 S CB 0.514 63.819 63.200 0.175 0.000 1.151 129 S HN 1.015 nan 8.310 nan 0.000 0.485 130 C N 0.443 119.879 119.300 0.226 0.000 2.352 130 C HA 1.020 5.480 4.460 -0.001 0.000 0.387 130 C C 0.390 175.610 174.990 0.382 0.000 1.294 130 C CA -0.273 58.910 59.018 0.274 0.000 2.137 130 C CB 0.475 28.371 27.740 0.259 0.000 2.146 130 C HN 0.945 nan 8.230 nan 0.000 0.559 131 T N -0.334 114.480 114.554 0.433 0.000 2.775 131 T HA 0.674 5.024 4.350 -0.001 0.000 0.320 131 T C -1.712 173.305 174.700 0.529 0.000 1.597 131 T CA -0.367 61.992 62.100 0.432 0.000 1.022 131 T CB 1.189 70.386 68.868 0.548 0.000 1.485 131 T HN 1.762 nan 8.240 nan 0.000 0.494 132 F N 0.053 120.178 119.950 0.292 0.000 2.678 132 F HA 0.827 5.354 4.527 -0.001 0.000 0.308 132 F C -3.229 172.195 175.800 -0.628 0.000 1.118 132 F CA -2.598 55.319 58.000 -0.138 0.000 0.959 132 F CB 0.045 39.017 39.000 -0.046 0.000 1.305 132 F HN 0.367 nan 8.300 nan 0.000 0.443 133 P HA 0.137 nan 4.420 nan 0.000 0.266 133 P C -0.680 176.458 177.300 -0.270 0.000 1.195 133 P CA -0.040 62.389 63.100 -1.118 0.000 0.768 133 P CB 1.086 32.213 31.700 -0.956 0.000 0.838 134 S N 2.464 118.071 115.700 -0.155 0.000 2.433 134 S HA 0.471 4.941 4.470 -0.001 0.000 0.310 134 S C 0.805 175.468 174.600 0.106 0.000 1.097 134 S CA 0.538 58.821 58.200 0.137 0.000 1.103 134 S CB -0.471 62.961 63.200 0.386 0.000 0.992 134 S HN 0.721 nan 8.310 nan 0.000 0.469 135 S N 4.500 120.248 115.700 0.080 0.000 4.137 135 S HA -0.351 4.119 4.470 -0.001 0.000 0.541 135 S C 1.067 175.678 174.600 0.017 0.000 1.855 135 S CA 1.692 59.916 58.200 0.040 0.000 4.197 135 S CB -2.037 61.188 63.200 0.043 0.000 0.627 135 S HN 0.775 nan 8.310 nan 0.000 0.490 136 D N 2.656 123.081 120.400 0.042 0.000 2.133 136 D HA 0.065 4.705 4.640 -0.001 0.000 0.192 136 D C 1.821 178.143 176.300 0.037 0.000 1.001 136 D CA 2.446 56.468 54.000 0.037 0.000 0.844 136 D CB -1.218 39.612 40.800 0.049 0.000 0.944 136 D HN 1.609 nan 8.370 nan 0.000 0.447 137 G N -0.667 108.156 108.800 0.037 0.000 2.175 137 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.182 137 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.182 137 G C 1.007 176.051 174.900 0.240 0.000 1.003 137 G CA 0.206 45.353 45.100 0.077 0.000 0.666 137 G HN 0.189 nan 8.290 nan 0.000 0.506 138 I N 0.022 120.655 120.570 0.106 0.000 2.163 138 I HA 0.174 4.344 4.170 -0.001 0.000 0.240 138 I C 1.254 177.333 176.117 -0.063 0.000 1.081 138 I CA 1.125 62.403 61.300 -0.037 0.000 1.353 138 I CB -0.863 37.050 38.000 -0.145 0.000 1.054 138 I HN 0.123 nan 8.210 nan 0.000 0.407 139 F N -1.278 118.757 119.950 0.141 0.000 2.425 139 F HA 0.327 4.854 4.527 -0.001 0.000 0.331 139 F C -0.385 175.448 175.800 0.056 0.000 1.085 139 F CA -0.655 57.401 58.000 0.095 0.000 1.028 139 F CB 1.033 40.093 39.000 0.099 0.000 1.177 139 F HN -0.124 nan 8.300 nan 0.000 0.487 140 W N 2.538 123.635 121.300 -0.339 0.000 2.702 140 W HA 0.536 5.196 4.660 -0.000 0.000 0.331 140 W C -0.733 175.421 176.519 -0.607 0.000 1.049 140 W CA -1.105 55.895 57.345 -0.575 0.000 1.230 140 W CB 1.486 30.294 29.460 -1.088 0.000 1.408 140 W HN 0.262 nan 8.180 nan 0.000 0.492 141 K N 4.144 124.232 120.400 -0.520 0.000 2.218 141 K HA 0.298 4.617 4.320 -0.001 0.000 0.276 141 K C -0.031 176.051 176.600 -0.863 0.000 1.022 141 K CA -0.328 55.340 56.287 -1.032 0.000 0.946 141 K CB 0.851 32.570 32.500 -1.303 0.000 1.000 141 K HN 0.562 nan 8.250 nan 0.000 0.468 142 H N -0.202 118.175 119.070 -1.156 0.000 2.990 142 H HA 0.241 4.796 4.556 -0.001 0.000 0.336 142 H C -1.114 173.645 175.328 -0.948 0.000 1.306 142 H CA -0.915 54.703 56.048 -0.718 0.000 1.118 142 H CB 0.984 30.717 29.762 -0.048 0.000 1.856 142 H HN 0.733 nan 8.280 nan 0.000 0.538 143 W N 1.634 122.942 121.300 0.013 0.000 2.300 143 W HA 0.339 4.999 4.660 -0.001 0.000 0.366 143 W C -0.319 176.221 176.519 0.035 0.000 0.913 143 W CA -0.353 56.950 57.345 -0.069 0.000 2.200 143 W CB 0.888 30.320 29.460 -0.046 0.000 1.182 143 W HN 0.283 nan 8.180 nan 0.000 0.586 144 I N 1.727 122.498 120.570 0.336 0.000 2.496 144 I HA 0.017 4.187 4.170 -0.001 0.000 0.285 144 I C 1.000 177.178 176.117 0.102 0.000 1.080 144 I CA 0.093 61.517 61.300 0.207 0.000 1.404 144 I CB 0.658 38.750 38.000 0.153 0.000 1.403 144 I HN -0.228 nan 8.210 nan 0.000 0.539 145 Q N 4.763 124.592 119.800 0.047 0.000 2.286 145 Q HA 0.088 4.427 4.340 -0.001 0.000 0.290 145 Q C -0.169 175.809 176.000 -0.037 0.000 1.049 145 Q CA 0.380 56.188 55.803 0.008 0.000 0.923 145 Q CB 0.481 29.226 28.738 0.012 0.000 1.183 145 Q HN 0.696 nan 8.270 nan 0.000 0.383 146 T N 0.107 114.623 114.554 -0.062 0.000 2.879 146 T HA 0.512 4.861 4.350 -0.001 0.000 0.290 146 T C -0.614 174.080 174.700 -0.009 0.000 0.993 146 T CA -1.165 60.867 62.100 -0.113 0.000 0.975 146 T CB 1.462 70.092 68.868 -0.397 0.000 0.981 146 T HN 0.324 nan 8.240 nan 0.000 0.439 147 K N 2.040 122.454 120.400 0.025 0.000 2.098 147 K HA 0.404 4.724 4.320 -0.001 0.000 0.261 147 K C -0.470 176.202 176.600 0.121 0.000 0.987 147 K CA -1.077 55.250 56.287 0.066 0.000 0.916 147 K CB 0.676 33.211 32.500 0.059 0.000 1.039 147 K HN 0.573 nan 8.250 nan 0.000 0.455 148 D N 0.760 121.229 120.400 0.115 0.000 2.493 148 D HA 0.060 4.699 4.640 -0.001 0.000 0.240 148 D C 1.195 177.597 176.300 0.170 0.000 1.142 148 D CA 1.423 55.505 54.000 0.137 0.000 0.872 148 D CB 0.973 41.828 40.800 0.092 0.000 1.173 148 D HN 0.835 nan 8.370 nan 0.000 0.467 149 G N 2.560 111.491 108.800 0.218 0.000 2.238 149 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 149 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 149 G C 0.827 175.969 174.900 0.404 0.000 0.996 149 G CA -0.163 45.093 45.100 0.261 0.000 0.632 149 G HN 0.514 nan 8.290 nan 0.000 0.503 150 Q N 0.675 120.706 119.800 0.385 0.000 2.365 150 Q HA 0.564 4.904 4.340 -0.001 0.000 0.203 150 Q C 1.445 177.727 176.000 0.471 0.000 0.929 150 Q CA 0.313 56.364 55.803 0.414 0.000 0.948 150 Q CB 0.488 29.329 28.738 0.172 0.000 1.043 150 Q HN 0.806 nan 8.270 nan 0.000 0.505 151 A N 0.081 123.189 122.820 0.480 0.000 2.520 151 A HA 0.352 4.672 4.320 -0.001 0.000 0.235 151 A C 1.306 179.108 177.584 0.362 0.000 1.065 151 A CA 0.950 53.241 52.037 0.424 0.000 0.764 151 A CB -0.185 19.036 19.000 0.367 0.000 1.002 151 A HN 0.520 nan 8.150 nan 0.000 0.502 152 G N 0.904 109.881 108.800 0.295 0.000 2.234 152 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.235 152 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.235 152 G C 0.575 175.604 174.900 0.215 0.000 0.997 152 G CA 0.344 45.585 45.100 0.234 0.000 0.623 152 G HN 1.303 nan 8.290 nan 0.000 0.514 153 S N 3.229 119.052 115.700 0.205 0.000 2.549 153 S HA 0.469 4.938 4.470 -0.001 0.000 0.283 153 S C -2.028 172.584 174.600 0.020 0.000 1.320 153 S CA -0.365 57.866 58.200 0.053 0.000 1.058 153 S CB 1.306 64.474 63.200 -0.054 0.000 0.882 153 S HN 0.341 nan 8.310 nan 0.000 0.498 154 P HA 0.250 nan 4.420 nan 0.000 0.271 154 P C -1.041 176.144 177.300 -0.192 0.000 1.216 154 P CA -0.283 62.765 63.100 -0.087 0.000 0.776 154 P CB 0.347 32.003 31.700 -0.074 0.000 0.881 155 L N 3.433 124.475 121.223 -0.303 0.000 2.287 155 L HA 0.410 4.750 4.340 -0.001 0.000 0.287 155 L C -0.309 176.351 176.870 -0.351 0.000 1.022 155 L CA -0.550 54.014 54.840 -0.461 0.000 0.814 155 L CB 1.605 43.111 42.059 -0.921 0.000 1.217 155 L HN 0.099 nan 8.230 nan 0.000 0.420 156 V N 1.616 121.386 119.914 -0.241 0.000 2.581 156 V HA 0.403 4.523 4.120 -0.001 0.000 0.303 156 V C 0.174 176.232 176.094 -0.060 0.000 1.041 156 V CA -0.745 61.492 62.300 -0.105 0.000 0.907 156 V CB 1.912 33.757 31.823 0.038 0.000 0.994 156 V HN 0.738 nan 8.190 nan 0.000 0.442 157 S N 2.289 117.982 115.700 -0.013 0.000 2.505 157 S HA 0.090 4.560 4.470 -0.001 0.000 0.276 157 S C 1.252 175.893 174.600 0.068 0.000 1.274 157 S CA 0.009 58.212 58.200 0.005 0.000 1.053 157 S CB 0.972 64.167 63.200 -0.008 0.000 0.919 157 S HN 0.856 nan 8.310 nan 0.000 0.490 158 T N 4.927 119.520 114.554 0.066 0.000 2.962 158 T HA -0.050 4.300 4.350 -0.001 0.000 0.270 158 T C 1.843 176.581 174.700 0.062 0.000 1.088 158 T CA 1.136 63.298 62.100 0.103 0.000 1.127 158 T CB -0.165 68.751 68.868 0.079 0.000 0.883 158 T HN 0.702 nan 8.240 nan 0.000 0.493 159 R N 1.306 121.823 120.500 0.028 0.000 2.061 159 R HA -0.093 4.247 4.340 -0.001 0.000 0.230 159 R C 1.320 177.611 176.300 -0.014 0.000 1.140 159 R CA 2.076 58.175 56.100 -0.001 0.000 0.940 159 R CB 0.053 30.337 30.300 -0.026 0.000 0.839 159 R HN 0.399 nan 8.270 nan 0.000 0.429 160 D N -2.616 117.771 120.400 -0.022 0.000 2.503 160 D HA 0.165 4.805 4.640 -0.001 0.000 0.218 160 D C 0.764 177.171 176.300 0.178 0.000 1.183 160 D CA 0.434 54.440 54.000 0.009 0.000 0.827 160 D CB 0.740 41.419 40.800 -0.203 0.000 1.034 160 D HN 0.414 nan 8.370 nan 0.000 0.510 161 G N 0.072 108.947 108.800 0.124 0.000 2.168 161 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.263 161 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.263 161 G C 0.004 175.013 174.900 0.182 0.000 0.977 161 G CA 0.060 45.219 45.100 0.098 0.000 0.659 161 G HN 0.413 nan 8.290 nan 0.000 0.533 162 F N 0.045 119.945 119.950 -0.083 0.000 2.389 162 F HA 0.518 5.044 4.527 -0.000 0.000 0.337 162 F C 1.410 177.110 175.800 -0.166 0.000 1.112 162 F CA -1.016 56.912 58.000 -0.121 0.000 1.192 162 F CB 0.725 39.682 39.000 -0.073 0.000 1.185 162 F HN -0.080 nan 8.300 nan 0.000 0.552 163 I N 3.604 124.082 120.570 -0.153 0.000 2.396 163 I HA 0.027 4.197 4.170 -0.001 0.000 0.289 163 I C 0.727 176.800 176.117 -0.073 0.000 1.056 163 I CA -0.155 61.017 61.300 -0.213 0.000 1.365 163 I CB 1.134 38.837 38.000 -0.494 0.000 1.407 163 I HN 0.496 nan 8.210 nan 0.000 0.509 164 V N 2.636 122.471 119.914 -0.132 0.000 3.528 164 V HA 0.675 4.794 4.120 -0.001 0.000 0.294 164 V C 0.508 176.509 176.094 -0.155 0.000 1.404 164 V CA 0.282 62.503 62.300 -0.131 0.000 1.065 164 V CB -0.251 31.456 31.823 -0.193 0.000 0.904 164 V HN 0.884 nan 8.190 nan 0.000 0.435 165 G N 0.709 109.391 108.800 -0.196 0.000 2.322 165 G HA2 0.530 4.490 3.960 -0.001 0.000 0.295 165 G HA3 0.530 4.490 3.960 -0.001 0.000 0.295 165 G C -1.660 173.184 174.900 -0.093 0.000 1.369 165 G CA -0.284 44.772 45.100 -0.073 0.000 0.821 165 G HN 0.903 nan 8.290 nan 0.000 0.536 166 I N -2.184 118.440 120.570 0.090 0.000 2.647 166 I HA 0.707 4.877 4.170 -0.001 0.000 0.295 166 I C -0.224 176.045 176.117 0.254 0.000 1.078 166 I CA -1.231 60.134 61.300 0.109 0.000 1.048 166 I CB 2.195 40.263 38.000 0.113 0.000 1.239 166 I HN 0.649 nan 8.210 nan 0.000 0.421 167 H N 3.901 123.063 119.070 0.155 0.000 2.897 167 H HA 0.287 4.843 4.556 -0.001 0.000 0.347 167 H C -0.092 175.437 175.328 0.335 0.000 1.068 167 H CA 0.775 56.985 56.048 0.270 0.000 1.426 167 H CB 1.295 31.176 29.762 0.199 0.000 1.410 167 H HN 0.752 nan 8.280 nan 0.000 0.597 168 S N 2.234 117.716 115.700 -0.363 0.000 3.313 168 S HA 0.574 5.044 4.470 -0.001 0.000 0.247 168 S C -0.253 174.193 174.600 -0.257 0.000 1.058 168 S CA 0.276 58.432 58.200 -0.073 0.000 0.794 168 S CB 0.457 63.876 63.200 0.363 0.000 0.842 168 S HN 0.876 nan 8.310 nan 0.000 0.526 169 A N 0.605 123.237 122.820 -0.313 0.000 2.529 169 A HA 0.864 5.184 4.320 -0.001 0.000 0.296 169 A C -0.956 176.636 177.584 0.012 0.000 1.205 169 A CA -0.407 51.529 52.037 -0.168 0.000 0.671 169 A CB 1.358 20.207 19.000 -0.252 0.000 1.301 169 A HN 0.246 nan 8.150 nan 0.000 0.450 170 S N -0.795 114.931 115.700 0.044 0.000 2.607 170 S HA 0.583 5.053 4.470 -0.001 0.000 0.273 170 S C -1.001 173.665 174.600 0.110 0.000 1.148 170 S CA -0.411 57.868 58.200 0.131 0.000 0.833 170 S CB 1.022 64.304 63.200 0.137 0.000 1.130 170 S HN 1.338 nan 8.310 nan 0.000 0.470 171 N N 1.202 119.999 118.700 0.161 0.000 2.347 171 N HA 0.238 4.977 4.740 -0.001 0.000 0.253 171 N C 0.699 176.403 175.510 0.325 0.000 1.274 171 N CA -0.434 52.729 53.050 0.188 0.000 0.941 171 N CB -0.412 38.155 38.487 0.134 0.000 1.200 171 N HN 0.450 nan 8.380 nan 0.000 0.514 172 F N -0.929 119.024 119.950 0.005 0.000 2.250 172 F HA -0.098 4.428 4.527 -0.001 0.000 0.301 172 F C 2.123 177.927 175.800 0.007 0.000 1.077 172 F CA 1.517 59.514 58.000 -0.006 0.000 1.348 172 F CB -1.432 37.554 39.000 -0.024 0.000 1.040 172 F HN 0.688 nan 8.300 nan 0.000 0.509 173 T N -4.052 110.629 114.554 0.212 0.000 3.086 173 T HA 0.136 4.485 4.350 -0.001 0.000 0.250 173 T C 0.471 175.234 174.700 0.105 0.000 1.074 173 T CA 0.152 62.330 62.100 0.129 0.000 0.988 173 T CB -0.870 68.061 68.868 0.106 0.000 0.988 173 T HN 0.243 nan 8.240 nan 0.000 0.530 174 N N 1.200 119.969 118.700 0.115 0.000 2.727 174 N HA -0.179 4.561 4.740 -0.001 0.000 0.249 174 N C 0.785 176.349 175.510 0.090 0.000 1.048 174 N CA 1.084 54.189 53.050 0.091 0.000 0.714 174 N CB -1.622 36.907 38.487 0.070 0.000 0.959 174 N HN 0.762 nan 8.380 nan 0.000 0.544 175 T N -5.588 109.034 114.554 0.113 0.000 2.990 175 T HA 0.143 4.493 4.350 -0.001 0.000 0.250 175 T C 0.361 175.185 174.700 0.206 0.000 1.041 175 T CA 0.026 62.219 62.100 0.154 0.000 1.010 175 T CB 0.510 69.466 68.868 0.147 0.000 1.003 175 T HN 0.110 nan 8.240 nan 0.000 0.499 176 N N 2.290 121.042 118.700 0.086 0.000 2.352 176 N HA 0.452 5.192 4.740 -0.001 0.000 0.291 176 N C -1.570 173.773 175.510 -0.279 0.000 1.040 176 N CA -0.493 52.470 53.050 -0.145 0.000 0.864 176 N CB 1.830 40.327 38.487 0.017 0.000 1.440 176 N HN 0.164 nan 8.380 nan 0.000 0.483 177 N N 1.002 119.257 118.700 -0.741 0.000 2.404 177 N HA 0.477 5.216 4.740 -0.001 0.000 0.297 177 N C -1.185 173.881 175.510 -0.740 0.000 1.163 177 N CA -0.169 52.551 53.050 -0.550 0.000 0.864 177 N CB 1.333 39.321 38.487 -0.831 0.000 1.247 177 N HN 0.375 nan 8.380 nan 0.000 0.510 178 Y N 0.455 120.657 120.300 -0.162 0.000 2.421 178 Y HA 0.397 4.947 4.550 -0.001 0.000 0.339 178 Y C -0.384 175.679 175.900 0.271 0.000 0.996 178 Y CA -1.138 56.923 58.100 -0.065 0.000 1.046 178 Y CB 1.071 39.275 38.460 -0.425 0.000 1.226 178 Y HN 0.406 nan 8.280 nan 0.000 0.445 179 F N -0.968 119.260 119.950 0.463 0.000 2.507 179 F HA 0.850 5.377 4.527 -0.000 0.000 0.327 179 F C -0.322 175.700 175.800 0.370 0.000 1.068 179 F CA -1.159 57.052 58.000 0.352 0.000 0.965 179 F CB 1.114 40.224 39.000 0.183 0.000 1.192 179 F HN 0.284 nan 8.300 nan 0.000 0.476 180 T N 2.218 117.042 114.554 0.449 0.000 2.780 180 T HA 0.367 4.717 4.350 -0.001 0.000 0.294 180 T C -0.029 174.794 174.700 0.205 0.000 0.949 180 T CA -0.535 61.652 62.100 0.145 0.000 1.074 180 T CB 0.443 69.329 68.868 0.030 0.000 0.910 180 T HN 0.842 nan 8.240 nan 0.000 0.501 181 S N 2.689 118.412 115.700 0.038 0.000 2.580 181 S HA 0.363 4.833 4.470 -0.001 0.000 0.274 181 S C 0.359 174.900 174.600 -0.098 0.000 1.329 181 S CA -0.956 57.247 58.200 0.006 0.000 1.036 181 S CB 0.498 63.618 63.200 -0.135 0.000 0.919 181 S HN 0.440 nan 8.310 nan 0.000 0.515 182 V N 5.105 124.932 119.914 -0.145 0.000 2.655 182 V HA 0.262 4.381 4.120 -0.001 0.000 0.300 182 V C -1.366 174.608 176.094 -0.199 0.000 1.044 182 V CA -1.234 60.877 62.300 -0.315 0.000 1.095 182 V CB 0.353 32.029 31.823 -0.244 0.000 0.952 182 V HN 0.862 nan 8.190 nan 0.000 0.485 183 P HA 0.209 nan 4.420 nan 0.000 0.278 183 P C -0.759 176.554 177.300 0.022 0.000 1.266 183 P CA -0.842 62.221 63.100 -0.061 0.000 0.807 183 P CB 0.965 32.636 31.700 -0.047 0.000 1.094 184 K N 0.926 121.346 120.400 0.033 0.000 2.355 184 K HA -0.011 4.309 4.320 -0.001 0.000 0.270 184 K C 0.374 177.010 176.600 0.059 0.000 1.003 184 K CA 0.320 56.637 56.287 0.050 0.000 0.957 184 K CB -0.707 31.814 32.500 0.034 0.000 0.939 184 K HN 0.487 nan 8.250 nan 0.000 0.482 185 N N 0.791 119.529 118.700 0.063 0.000 2.741 185 N HA -0.258 4.481 4.740 -0.001 0.000 0.251 185 N C -0.392 175.128 175.510 0.017 0.000 1.112 185 N CA 0.304 53.373 53.050 0.031 0.000 0.750 185 N CB -1.228 37.255 38.487 -0.007 0.000 1.119 185 N HN 0.380 nan 8.380 nan 0.000 0.561 189 L N 1.702 122.703 121.223 -0.369 0.000 2.079 189 L HA 0.111 4.451 4.340 -0.001 0.000 0.210 189 L C 1.821 178.345 176.870 -0.577 0.000 1.081 189 L CA 1.826 56.352 54.840 -0.525 0.000 0.752 189 L CB -0.333 41.309 42.059 -0.694 0.000 0.896 189 L HN 0.443 nan 8.230 nan 0.000 0.433 190 L N -1.147 119.700 121.223 -0.627 0.000 2.240 190 L HA -0.057 4.283 4.340 -0.001 0.000 0.211 190 L C 1.578 178.450 176.870 0.004 0.000 1.106 190 L CA 1.332 55.906 54.840 -0.444 0.000 0.793 190 L CB -0.636 40.961 42.059 -0.770 0.000 0.927 190 L HN 0.500 nan 8.230 nan 0.000 0.446 191 T N -5.289 109.243 114.554 -0.037 0.000 3.182 191 T HA 0.205 4.554 4.350 -0.001 0.000 0.277 191 T C 0.194 174.920 174.700 0.044 0.000 1.013 191 T CA -0.378 61.771 62.100 0.081 0.000 0.900 191 T CB -0.169 68.751 68.868 0.087 0.000 1.098 191 T HN -0.014 nan 8.240 nan 0.000 0.543 192 N N 2.222 120.919 118.700 -0.004 0.000 2.609 192 N HA 0.220 4.960 4.740 -0.001 0.000 0.268 192 N C 1.079 176.586 175.510 -0.005 0.000 1.106 192 N CA -0.585 52.459 53.050 -0.010 0.000 0.823 192 N CB 1.712 40.166 38.487 -0.055 0.000 1.263 192 N HN 0.419 nan 8.380 nan 0.000 0.533 193 Q N 0.198 120.043 119.800 0.075 0.000 2.234 193 Q HA -0.205 4.135 4.340 -0.001 0.000 0.206 193 Q C 0.824 176.852 176.000 0.046 0.000 0.980 193 Q CA 1.430 57.310 55.803 0.129 0.000 0.869 193 Q CB 0.050 28.902 28.738 0.192 0.000 0.912 193 Q HN 0.350 nan 8.270 nan 0.000 0.436 194 E N 0.979 121.188 120.200 0.014 0.000 2.265 194 E HA -0.061 4.288 4.350 -0.001 0.000 0.196 194 E C 1.526 178.091 176.600 -0.058 0.000 0.996 194 E CA 1.278 57.672 56.400 -0.010 0.000 0.832 194 E CB -0.162 29.534 29.700 -0.007 0.000 0.756 194 E HN 0.542 nan 8.360 nan 0.000 0.491 195 A N -0.370 122.389 122.820 -0.102 0.000 2.238 195 A HA 0.116 4.436 4.320 -0.001 0.000 0.210 195 A C 0.630 178.060 177.584 -0.257 0.000 1.179 195 A CA -0.113 51.830 52.037 -0.156 0.000 0.827 195 A CB 0.041 18.937 19.000 -0.174 0.000 0.856 195 A HN 0.143 nan 8.150 nan 0.000 0.488 196 Q N 0.063 119.673 119.800 -0.317 0.000 2.288 196 Q HA 0.383 4.722 4.340 -0.001 0.000 0.254 196 Q C -0.775 174.938 176.000 -0.478 0.000 0.932 196 Q CA 0.142 55.575 55.803 -0.616 0.000 0.902 196 Q CB 0.787 29.112 28.738 -0.688 0.000 1.203 196 Q HN 0.402 nan 8.270 nan 0.000 0.415 197 Q N 2.302 121.890 119.800 -0.353 0.000 2.788 197 Q HA 0.179 4.519 4.340 -0.001 0.000 0.285 197 Q C -1.521 174.262 176.000 -0.363 0.000 1.063 197 Q CA -0.281 55.338 55.803 -0.306 0.000 0.958 197 Q CB 0.621 29.178 28.738 -0.302 0.000 1.211 197 Q HN 0.514 nan 8.270 nan 0.000 0.478 198 W N 2.363 123.674 121.300 0.017 0.000 2.251 198 W HA 0.308 4.968 4.660 -0.000 0.000 0.327 198 W C 0.522 177.014 176.519 -0.045 0.000 1.361 198 W CA -0.495 56.842 57.345 -0.013 0.000 1.234 198 W CB 0.410 29.875 29.460 0.009 0.000 1.212 198 W HN 0.218 nan 8.180 nan 0.000 0.557 199 V N 0.348 120.373 119.914 0.185 0.000 3.165 199 V HA 0.911 5.030 4.120 -0.001 0.000 0.309 199 V C -0.342 175.798 176.094 0.077 0.000 1.267 199 V CA -0.985 61.361 62.300 0.077 0.000 1.067 199 V CB 1.727 33.539 31.823 -0.019 0.000 1.082 199 V HN 0.581 nan 8.190 nan 0.000 0.451 200 S N -1.793 113.937 115.700 0.050 0.000 2.587 200 S HA 0.772 5.242 4.470 -0.001 0.000 0.269 200 S C 0.600 175.224 174.600 0.039 0.000 1.154 200 S CA 0.270 58.485 58.200 0.025 0.000 0.824 200 S CB 0.874 64.089 63.200 0.025 0.000 1.118 200 S HN 2.886 nan 8.310 nan 0.000 0.462 201 G N -0.166 108.640 108.800 0.010 0.000 2.212 201 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.266 201 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.266 201 G C 0.067 174.996 174.900 0.049 0.000 0.978 201 G CA 0.295 45.409 45.100 0.023 0.000 0.632 201 G HN 1.338 nan 8.290 nan 0.000 0.537 202 W N 3.359 124.586 121.300 -0.121 0.000 2.223 202 W HA 0.547 5.207 4.660 -0.001 0.000 0.334 202 W C 0.828 177.315 176.519 -0.052 0.000 1.334 202 W CA 0.651 57.944 57.345 -0.088 0.000 1.246 202 W CB 0.457 29.850 29.460 -0.112 0.000 1.184 202 W HN 0.560 nan 8.180 nan 0.000 0.563 203 R N 5.726 125.719 120.500 -0.845 0.000 2.692 203 R HA 0.436 4.775 4.340 -0.001 0.000 0.269 203 R C -1.938 173.753 176.300 -1.014 0.000 1.030 203 R CA -0.882 54.771 56.100 -0.746 0.000 0.882 203 R CB 0.516 30.674 30.300 -0.238 0.000 1.250 203 R HN 0.627 nan 8.270 nan 0.000 0.465 204 L N 1.149 121.983 121.223 -0.649 0.000 2.439 204 L HA 0.397 4.737 4.340 -0.001 0.000 0.259 204 L C 1.137 177.867 176.870 -0.235 0.000 1.129 204 L CA -0.327 54.277 54.840 -0.394 0.000 0.803 204 L CB 0.702 42.670 42.059 -0.151 0.000 1.161 204 L HN 0.771 nan 8.230 nan 0.000 0.462 205 N N -0.309 118.294 118.700 -0.162 0.000 2.159 205 N HA 0.273 5.013 4.740 -0.001 0.000 0.217 205 N C -0.455 175.004 175.510 -0.086 0.000 1.223 205 N CA -0.206 52.774 53.050 -0.117 0.000 0.896 205 N CB 1.362 39.788 38.487 -0.101 0.000 1.064 205 N HN 0.646 nan 8.380 nan 0.000 0.518 206 A N -0.009 122.760 122.820 -0.086 0.000 2.430 206 A HA 0.412 4.732 4.320 -0.001 0.000 0.300 206 A C -0.548 176.991 177.584 -0.076 0.000 1.124 206 A CA -0.531 51.461 52.037 -0.075 0.000 0.766 206 A CB 1.252 20.202 19.000 -0.083 0.000 1.328 206 A HN 0.000 nan 8.150 nan 0.000 0.424 207 D N 0.382 120.753 120.400 -0.048 0.000 2.342 207 D HA 0.192 4.832 4.640 -0.001 0.000 0.221 207 D C -0.064 176.209 176.300 -0.044 0.000 1.101 207 D CA 0.884 54.876 54.000 -0.013 0.000 0.837 207 D CB 0.641 41.472 40.800 0.052 0.000 0.938 207 D HN 0.356 nan 8.370 nan 0.000 0.508 208 S N -0.108 115.482 115.700 -0.183 0.000 2.541 208 S HA 0.559 5.029 4.470 -0.001 0.000 0.271 208 S C -1.374 172.975 174.600 -0.419 0.000 1.133 208 S CA -0.593 57.346 58.200 -0.435 0.000 0.876 208 S CB 2.224 65.093 63.200 -0.552 0.000 1.105 208 S HN -0.120 nan 8.310 nan 0.000 0.470 209 V N 3.362 122.943 119.914 -0.555 0.000 3.159 209 V HA 0.781 4.901 4.120 -0.001 0.000 0.308 209 V C -1.845 173.932 176.094 -0.528 0.000 1.190 209 V CA -0.841 61.097 62.300 -0.603 0.000 1.037 209 V CB 2.174 33.358 31.823 -1.065 0.000 1.060 209 V HN 0.910 nan 8.190 nan 0.000 0.437 210 L N 4.654 125.660 121.223 -0.362 0.000 2.366 210 L HA 0.704 5.043 4.340 -0.001 0.000 0.266 210 L C -1.743 175.253 176.870 0.210 0.000 1.010 210 L CA -0.084 54.700 54.840 -0.093 0.000 0.879 210 L CB 0.901 42.947 42.059 -0.021 0.000 1.228 210 L HN 0.589 nan 8.230 nan 0.000 0.439 211 W N 3.176 124.547 121.300 0.119 0.000 2.844 211 W HA 0.591 5.250 4.660 -0.001 0.000 0.340 211 W C 1.087 177.748 176.519 0.238 0.000 1.093 211 W CA -1.016 56.407 57.345 0.130 0.000 1.212 211 W CB 1.549 31.071 29.460 0.104 0.000 1.422 211 W HN 0.656 nan 8.180 nan 0.000 0.515 212 G N 0.867 109.861 108.800 0.323 0.000 2.296 212 G HA2 0.016 3.975 3.960 -0.001 0.000 0.282 212 G HA3 0.016 3.975 3.960 -0.001 0.000 0.282 212 G C 1.064 176.168 174.900 0.341 0.000 1.014 212 G CA 1.385 46.663 45.100 0.298 0.000 0.812 212 G HN 1.922 nan 8.290 nan 0.000 0.508 213 G N -2.034 106.888 108.800 0.204 0.000 2.159 213 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.256 213 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.256 213 G C 0.123 174.952 174.900 -0.117 0.000 0.977 213 G CA 0.839 45.959 45.100 0.032 0.000 0.652 213 G HN 1.268 nan 8.290 nan 0.000 0.531 214 H N -0.319 118.791 119.070 0.067 0.000 2.622 214 H HA 0.453 5.009 4.556 -0.001 0.000 0.363 214 H C -0.229 175.040 175.328 -0.099 0.000 1.151 214 H CA -0.594 55.410 56.048 -0.073 0.000 1.184 214 H CB 1.892 31.506 29.762 -0.247 0.000 1.643 214 H HN 0.220 nan 8.280 nan 0.000 0.531 215 K N 2.665 123.035 120.400 -0.051 0.000 2.248 215 K HA 0.370 4.690 4.320 -0.001 0.000 0.281 215 K C -1.262 175.184 176.600 -0.256 0.000 1.054 215 K CA -0.451 55.719 56.287 -0.195 0.000 0.903 215 K CB 0.478 32.857 32.500 -0.201 0.000 1.077 215 K HN 0.237 nan 8.250 nan 0.000 0.474 216 V N 5.803 125.488 119.914 -0.381 0.000 2.540 216 V HA 0.433 4.552 4.120 -0.001 0.000 0.302 216 V C -0.487 175.339 176.094 -0.447 0.000 1.035 216 V CA -0.821 61.286 62.300 -0.321 0.000 0.873 216 V CB 0.957 32.612 31.823 -0.279 0.000 0.992 216 V HN 0.636 nan 8.190 nan 0.000 0.428 220 K N 1.630 121.880 120.400 -0.250 0.000 2.436 220 K HA 0.312 4.631 4.320 -0.001 0.000 0.282 220 K C -1.973 174.322 176.600 -0.509 0.000 1.044 220 K CA -0.789 55.194 56.287 -0.507 0.000 1.028 220 K CB -0.427 31.838 32.500 -0.392 0.000 0.919 220 K HN 0.445 nan 8.250 nan 0.000 0.474 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 62.805 63.100 -0.492 0.000 0.800 221 P CB 0.000 31.369 31.700 -0.552 0.000 0.726