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 1lto_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcLDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE DEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.113 176.117 -0.007 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.970 38.000 -0.049 0.000 1.214 17 V N 3.974 123.884 119.914 -0.007 0.000 2.481 17 V HA 0.680 4.800 4.120 0.001 0.000 0.286 17 V C 1.192 177.288 176.094 0.003 0.000 1.042 17 V CA 0.328 62.627 62.300 -0.000 0.000 0.928 17 V CB 1.389 33.208 31.823 -0.006 0.000 0.986 17 V HN 1.114 nan 8.190 nan 0.000 0.462 18 G N 3.422 112.227 108.800 0.009 0.000 2.249 18 G HA2 -0.125 3.835 3.960 0.001 0.000 0.273 18 G HA3 -0.125 3.835 3.960 0.001 0.000 0.273 18 G C 0.422 175.335 174.900 0.022 0.000 1.036 18 G CA 0.351 45.458 45.100 0.012 0.000 0.824 18 G HN 1.334 nan 8.290 nan 0.000 0.504 19 G N -1.247 107.572 108.800 0.032 0.000 2.990 19 G HA2 0.845 4.806 3.960 0.001 0.000 0.208 19 G HA3 0.845 4.806 3.960 0.001 0.000 0.208 19 G C -0.215 174.727 174.900 0.069 0.000 1.334 19 G CA 0.300 45.437 45.100 0.061 0.000 1.024 19 G HN 0.976 nan 8.290 nan 0.000 0.574 20 Q N -0.589 119.266 119.800 0.092 0.000 2.495 20 Q HA 0.418 4.758 4.340 0.001 0.000 0.287 20 Q C -0.966 175.064 176.000 0.050 0.000 1.078 20 Q CA -0.812 55.035 55.803 0.073 0.000 0.793 20 Q CB 1.816 30.611 28.738 0.095 0.000 1.459 20 Q HN 0.623 nan 8.270 nan 0.000 0.422 21 E N 0.404 120.621 120.200 0.028 0.000 2.418 21 E HA 0.367 4.717 4.350 0.001 0.000 0.261 21 E C -0.946 175.654 176.600 -0.001 0.000 1.070 21 E CA 0.058 56.458 56.400 -0.002 0.000 0.931 21 E CB 0.729 30.429 29.700 -0.001 0.000 0.954 21 E HN 0.622 nan 8.360 nan 0.000 0.439 22 A N 4.761 127.563 122.820 -0.030 0.000 2.303 22 A HA 0.499 4.820 4.320 0.001 0.000 0.317 22 A C -2.395 175.135 177.584 -0.089 0.000 1.149 22 A CA -1.682 50.350 52.037 -0.009 0.000 0.822 22 A CB 0.746 19.798 19.000 0.087 0.000 1.131 22 A HN 0.537 nan 8.150 nan 0.000 0.493 23 P HA 0.166 nan 4.420 nan 0.000 0.271 23 P C 0.765 177.945 177.300 -0.200 0.000 1.216 23 P CA -0.274 62.725 63.100 -0.168 0.000 0.776 23 P CB 0.550 32.125 31.700 -0.208 0.000 0.881 24 R N 2.237 122.646 120.500 -0.152 0.000 2.226 24 R HA -0.177 4.163 4.340 0.001 0.000 0.246 24 R C 1.506 177.692 176.300 -0.190 0.000 1.161 24 R CA 2.219 58.232 56.100 -0.144 0.000 0.997 24 R CB -0.292 29.951 30.300 -0.094 0.000 0.870 24 R HN 0.598 nan 8.270 nan 0.000 0.465 25 S N -0.742 114.820 115.700 -0.230 0.000 2.503 25 S HA 0.123 4.593 4.470 0.001 0.000 0.217 25 S C 0.332 174.669 174.600 -0.439 0.000 0.999 25 S CA -0.209 57.831 58.200 -0.268 0.000 0.914 25 S CB 0.290 63.367 63.200 -0.205 0.000 0.782 25 S HN -0.001 nan 8.310 nan 0.000 0.520 26 K N 1.161 121.189 120.400 -0.621 0.000 2.118 26 K HA 0.193 4.514 4.320 0.001 0.000 0.264 26 K C -0.466 175.459 176.600 -1.126 0.000 1.000 26 K CA -0.560 55.031 56.287 -1.160 0.000 0.929 26 K CB 0.093 31.573 32.500 -1.700 0.000 1.021 26 K HN 0.587 nan 8.250 nan 0.000 0.463 27 W N 0.785 121.524 121.300 -0.936 0.000 6.199 27 W HA -0.120 4.541 4.660 0.000 0.000 0.416 27 W C -1.513 174.184 176.519 -1.370 0.000 1.636 27 W CA -0.542 55.979 57.345 -1.374 0.000 1.040 27 W CB -1.703 27.296 29.460 -0.769 0.000 2.854 27 W HN 0.520 nan 8.180 nan 0.000 1.467 28 P HA -0.131 nan 4.420 nan 0.000 0.242 28 P C 0.983 177.957 177.300 -0.543 0.000 1.197 28 P CA 1.800 64.433 63.100 -0.778 0.000 0.765 28 P CB -0.203 31.044 31.700 -0.754 0.000 0.936 29 W N -0.904 120.322 121.300 -0.124 0.000 3.211 29 W HA 0.415 5.075 4.660 0.000 0.000 0.292 29 W C 0.585 177.106 176.519 0.002 0.000 1.268 29 W CA -0.700 56.615 57.345 -0.050 0.000 1.702 29 W CB -1.460 27.983 29.460 -0.028 0.000 1.092 29 W HN -0.174 nan 8.180 nan 0.000 0.643 30 Q N 3.123 122.941 119.800 0.031 0.000 2.300 30 Q HA 0.300 4.641 4.340 0.001 0.000 0.280 30 Q C -0.202 175.913 176.000 0.192 0.000 1.033 30 Q CA 0.192 56.070 55.803 0.125 0.000 0.903 30 Q CB 1.007 29.705 28.738 -0.067 0.000 1.195 30 Q HN 0.293 nan 8.270 nan 0.000 0.386 31 V N 0.531 120.590 119.914 0.241 0.000 3.078 31 V HA 0.858 4.979 4.120 0.001 0.000 0.311 31 V C -0.920 175.336 176.094 0.271 0.000 1.138 31 V CA -0.566 61.864 62.300 0.216 0.000 1.007 31 V CB 2.151 34.041 31.823 0.113 0.000 1.045 31 V HN 0.732 nan 8.190 nan 0.000 0.432 32 S N 2.706 118.465 115.700 0.098 0.000 2.473 32 S HA 0.750 5.221 4.470 0.001 0.000 0.307 32 S C -0.777 173.752 174.600 -0.117 0.000 1.094 32 S CA -0.734 57.477 58.200 0.019 0.000 1.070 32 S CB 0.840 63.840 63.200 -0.334 0.000 1.019 32 S HN 0.823 nan 8.310 nan 0.000 0.480 33 L N 5.391 126.417 121.223 -0.328 0.000 2.289 33 L HA 0.632 4.972 4.340 0.001 0.000 0.285 33 L C 0.276 176.927 176.870 -0.366 0.000 1.049 33 L CA -0.864 53.697 54.840 -0.465 0.000 0.804 33 L CB 0.909 42.428 42.059 -0.899 0.000 1.195 33 L HN 0.523 nan 8.230 nan 0.000 0.428 34 R N 2.614 123.186 120.500 0.121 0.000 2.711 34 R HA 0.647 4.987 4.340 0.001 0.000 0.284 34 R C -0.971 175.756 176.300 0.712 0.000 0.968 34 R CA -0.808 55.548 56.100 0.427 0.000 0.924 34 R CB 2.640 33.180 30.300 0.399 0.000 1.162 34 R HN 0.370 nan 8.270 nan 0.000 0.465 35 V N 2.221 122.445 119.914 0.515 0.000 2.604 35 V HA 0.475 4.596 4.120 0.001 0.000 0.305 35 V C -0.547 175.438 176.094 -0.182 0.000 1.043 35 V CA -0.982 61.389 62.300 0.119 0.000 0.888 35 V CB 1.993 33.624 31.823 -0.320 0.000 0.995 35 V HN 0.676 nan 8.190 nan 0.000 0.429 36 R N 5.625 125.729 120.500 -0.660 0.000 2.389 36 R HA 0.349 4.689 4.340 0.001 0.000 0.295 36 R C -0.324 175.582 176.300 -0.657 0.000 1.075 36 R CA -0.076 55.309 56.100 -1.190 0.000 1.005 36 R CB -0.005 29.305 30.300 -1.650 0.000 0.987 36 R HN 0.814 nan 8.270 nan 0.000 0.452 37 Y N 1.491 121.659 120.300 -0.221 0.000 2.952 37 Y HA -0.148 4.403 4.550 0.001 0.000 0.352 37 Y C -0.411 175.373 175.900 -0.193 0.000 1.275 37 Y CA -0.548 57.438 58.100 -0.190 0.000 1.455 37 Y CB -0.029 38.331 38.460 -0.167 0.000 1.319 37 Y HN 0.583 nan 8.280 nan 0.000 0.668 38 W N 3.345 124.643 121.300 -0.004 0.000 2.351 38 W HA 0.255 4.916 4.660 0.001 0.000 0.421 38 W C 0.295 176.814 176.519 0.001 0.000 1.000 38 W CA -0.391 56.935 57.345 -0.031 0.000 1.610 38 W CB 0.043 29.540 29.460 0.060 0.000 1.700 38 W HN 0.437 nan 8.180 nan 0.000 0.351 39 M N 3.058 122.556 119.600 -0.170 0.000 2.217 39 M HA 0.107 4.587 4.480 0.001 0.000 0.354 39 M C 0.303 176.741 176.300 0.230 0.000 1.225 39 M CA -0.500 54.739 55.300 -0.102 0.000 1.137 39 M CB 0.493 32.778 32.600 -0.526 0.000 1.576 39 M HN 0.372 nan 8.290 nan 0.000 0.461 40 H N 4.800 123.998 119.070 0.212 0.000 2.848 40 H HA 0.150 4.706 4.556 0.001 0.000 0.317 40 H C -0.295 175.103 175.328 0.117 0.000 1.046 40 H CA 0.592 56.662 56.048 0.038 0.000 1.470 40 H CB 0.345 30.008 29.762 -0.166 0.000 1.483 40 H HN 0.611 nan 8.280 nan 0.000 0.548 41 F N 1.046 120.671 119.950 -0.541 0.000 2.778 41 F HA 0.433 4.961 4.527 0.001 0.000 0.314 41 F C -0.385 175.134 175.800 -0.468 0.000 1.073 41 F CA -0.709 57.069 58.000 -0.370 0.000 1.218 41 F CB 0.070 38.953 39.000 -0.196 0.000 1.037 41 F HN 0.444 nan 8.300 nan 0.000 0.594 42 c N 0.584 118.397 118.600 -1.312 0.000 3.311 42 c HA 0.761 5.331 4.570 0.001 0.000 0.325 42 c C 0.664 174.446 174.090 -0.512 0.000 1.352 42 c CA -0.547 55.337 56.329 -0.742 0.000 1.308 42 c CB 1.158 43.296 42.510 -0.620 0.000 1.619 42 c HN 0.707 nan 8.230 nan 0.000 0.469 43 G N -0.074 108.669 108.800 -0.094 0.000 2.568 43 G HA2 0.836 4.796 3.960 0.001 0.000 0.293 43 G HA3 0.836 4.796 3.960 0.001 0.000 0.293 43 G C -0.209 174.686 174.900 -0.008 0.000 1.347 43 G CA 0.181 45.349 45.100 0.113 0.000 1.039 43 G HN 1.524 nan 8.290 nan 0.000 0.523 44 G N -1.797 107.041 108.800 0.062 0.000 2.441 44 G HA2 0.609 4.569 3.960 0.001 0.000 0.294 44 G HA3 0.609 4.569 3.960 0.001 0.000 0.294 44 G C -0.992 173.975 174.900 0.112 0.000 1.393 44 G CA 0.385 45.513 45.100 0.048 0.000 0.796 44 G HN 1.595 nan 8.290 nan 0.000 0.494 45 S N -0.994 114.776 115.700 0.117 0.000 2.547 45 S HA 0.656 5.127 4.470 0.001 0.000 0.281 45 S C -1.047 173.659 174.600 0.177 0.000 1.118 45 S CA -0.695 57.610 58.200 0.176 0.000 0.947 45 S CB 1.938 65.195 63.200 0.096 0.000 1.053 45 S HN 1.317 nan 8.310 nan 0.000 0.482 46 L N 3.743 125.108 121.223 0.237 0.000 2.361 46 L HA 0.500 4.840 4.340 0.001 0.000 0.278 46 L C 0.491 177.501 176.870 0.232 0.000 1.113 46 L CA -0.048 54.929 54.840 0.228 0.000 0.849 46 L CB 0.234 42.430 42.059 0.227 0.000 1.155 46 L HN 0.845 nan 8.230 nan 0.000 0.452 47 I N 1.463 122.172 120.570 0.231 0.000 4.081 47 I HA 0.406 4.576 4.170 0.001 0.000 0.333 47 I C -0.203 176.089 176.117 0.292 0.000 1.413 47 I CA -0.213 61.210 61.300 0.205 0.000 1.110 47 I CB 0.044 38.137 38.000 0.155 0.000 1.082 47 I HN 0.592 nan 8.210 nan 0.000 0.402 48 H N 0.928 120.121 119.070 0.206 0.000 3.081 48 H HA 0.256 4.813 4.556 0.001 0.000 0.322 48 H C -2.857 172.601 175.328 0.216 0.000 1.266 48 H CA -0.955 55.224 56.048 0.218 0.000 1.279 48 H CB 1.947 31.870 29.762 0.268 0.000 1.954 48 H HN -0.299 nan 8.280 nan 0.000 0.530 49 P HA -0.118 nan 4.420 nan 0.000 0.221 49 P C 0.717 178.213 177.300 0.328 0.000 1.141 49 P CA 1.532 64.764 63.100 0.220 0.000 0.794 49 P CB 0.296 32.025 31.700 0.049 0.000 0.764 50 Q N -3.708 116.454 119.800 0.604 0.000 2.113 50 Q HA 0.118 4.458 4.340 0.001 0.000 0.225 50 Q C -0.865 175.014 176.000 -0.202 0.000 0.786 50 Q CA -0.206 55.666 55.803 0.115 0.000 0.989 50 Q CB 0.528 29.273 28.738 0.013 0.000 1.174 50 Q HN 0.117 nan 8.270 nan 0.000 0.470 51 W N 0.012 121.346 121.300 0.057 0.000 2.785 51 W HA 0.575 5.235 4.660 0.001 0.000 0.333 51 W C -0.864 175.685 176.519 0.050 0.000 1.062 51 W CA -0.623 56.714 57.345 -0.013 0.000 1.233 51 W CB 1.563 30.959 29.460 -0.107 0.000 1.413 51 W HN -0.315 nan 8.180 nan 0.000 0.489 52 V N 4.462 124.515 119.914 0.232 0.000 2.495 52 V HA 0.429 4.550 4.120 0.001 0.000 0.298 52 V C -0.796 175.399 176.094 0.168 0.000 1.031 52 V CA -1.077 61.322 62.300 0.165 0.000 0.871 52 V CB 1.514 33.386 31.823 0.081 0.000 0.988 52 V HN 0.375 nan 8.190 nan 0.000 0.432 53 L N 4.837 126.145 121.223 0.142 0.000 2.295 53 L HA 0.843 5.184 4.340 0.001 0.000 0.285 53 L C 0.015 176.931 176.870 0.077 0.000 1.035 53 L CA 1.102 56.016 54.840 0.123 0.000 0.806 53 L CB 1.696 43.822 42.059 0.111 0.000 1.214 53 L HN 0.861 nan 8.230 nan 0.000 0.426 54 T N 2.911 117.500 114.554 0.058 0.000 2.626 54 T HA 0.796 5.146 4.350 0.001 0.000 0.299 54 T C -1.427 173.243 174.700 -0.050 0.000 1.181 54 T CA -0.049 62.045 62.100 -0.009 0.000 1.053 54 T CB 0.999 69.840 68.868 -0.044 0.000 1.566 54 T HN 0.846 nan 8.240 nan 0.000 0.486 55 A N 0.515 123.254 122.820 -0.135 0.000 2.309 55 A HA 0.744 5.064 4.320 0.001 0.000 0.298 55 A C 1.404 178.788 177.584 -0.332 0.000 1.165 55 A CA 0.255 52.159 52.037 -0.222 0.000 0.821 55 A CB 0.460 19.308 19.000 -0.253 0.000 1.102 55 A HN 1.164 nan 8.150 nan 0.000 0.500 56 A N 1.467 124.006 122.820 -0.468 0.000 1.902 56 A HA -0.171 4.149 4.320 0.001 0.000 0.217 56 A C 1.842 179.020 177.584 -0.676 0.000 1.181 56 A CA 1.828 53.500 52.037 -0.608 0.000 0.623 56 A CB -1.070 17.381 19.000 -0.916 0.000 0.818 56 A HN 1.134 nan 8.150 nan 0.000 0.443 57 H N -1.303 117.246 119.070 -0.870 0.000 2.518 57 H HA -0.114 4.442 4.556 0.001 0.000 0.292 57 H C 1.790 177.069 175.328 -0.082 0.000 1.068 57 H CA 1.500 57.352 56.048 -0.327 0.000 1.275 57 H CB -0.762 28.981 29.762 -0.032 0.000 1.375 57 H HN 0.432 nan 8.280 nan 0.000 0.563 58 c N 1.159 119.427 118.600 -0.552 0.000 2.467 58 c HA 0.117 4.687 4.570 0.001 0.000 0.279 58 c C 1.228 175.327 174.090 0.014 0.000 1.347 58 c CA -0.371 55.810 56.329 -0.246 0.000 1.748 58 c CB -0.533 41.856 42.510 -0.202 0.000 1.977 58 c HN 0.329 nan 8.230 nan 0.000 0.501 59 L N 0.920 122.122 121.223 -0.036 0.000 2.416 59 L HA 0.310 4.650 4.340 0.001 0.000 0.262 59 L C 0.380 177.249 176.870 -0.002 0.000 1.093 59 L CA -0.201 54.642 54.840 0.005 0.000 0.801 59 L CB -0.409 41.661 42.059 0.017 0.000 1.191 59 L HN 0.178 nan 8.230 nan 0.000 0.459 60 D N 0.774 121.167 120.400 -0.012 0.000 3.264 60 D HA -0.171 4.469 4.640 0.001 0.000 0.213 60 D C 1.181 177.490 176.300 0.015 0.000 1.112 60 D CA 0.181 54.181 54.000 -0.000 0.000 0.777 60 D CB 0.724 41.520 40.800 -0.007 0.000 1.156 60 D HN 0.328 nan 8.370 nan 0.000 0.556 61 L N 5.093 126.327 121.223 0.019 0.000 2.089 61 L HA -0.239 4.102 4.340 0.001 0.000 0.213 61 L C 2.534 179.435 176.870 0.052 0.000 1.079 61 L CA 2.351 57.206 54.840 0.026 0.000 0.758 61 L CB -0.916 41.149 42.059 0.010 0.000 0.891 61 L HN 0.653 nan 8.230 nan 0.000 0.433 62 A N -1.543 121.312 122.820 0.058 0.000 2.070 62 A HA -0.179 4.142 4.320 0.001 0.000 0.220 62 A C 2.183 179.884 177.584 0.196 0.000 1.159 62 A CA 1.795 53.894 52.037 0.103 0.000 0.656 62 A CB -0.948 18.096 19.000 0.073 0.000 0.800 62 A HN 0.561 nan 8.150 nan 0.000 0.453 63 T N -3.087 111.545 114.554 0.131 0.000 3.148 63 T HA 0.359 4.710 4.350 0.001 0.000 0.253 63 T C 0.204 175.074 174.700 0.283 0.000 1.134 63 T CA 0.245 62.415 62.100 0.118 0.000 1.051 63 T CB -0.291 68.564 68.868 -0.022 0.000 0.959 63 T HN 0.206 nan 8.240 nan 0.000 0.525 64 L N 1.434 122.833 121.223 0.294 0.000 2.362 64 L HA 0.726 5.066 4.340 0.001 0.000 0.275 64 L C -0.911 176.033 176.870 0.123 0.000 0.998 64 L CA -0.824 54.187 54.840 0.285 0.000 0.820 64 L CB 1.713 43.870 42.059 0.164 0.000 1.270 64 L HN -0.097 nan 8.230 nan 0.000 0.415 65 R N 3.132 123.654 120.500 0.036 0.000 2.867 65 R HA 0.781 5.121 4.340 0.001 0.000 0.268 65 R C -1.588 174.638 176.300 -0.123 0.000 1.014 65 R CA -0.860 55.087 56.100 -0.255 0.000 0.946 65 R CB 2.274 32.104 30.300 -0.783 0.000 1.208 65 R HN 0.461 nan 8.270 nan 0.000 0.477 66 V N 1.779 121.600 119.914 -0.154 0.000 2.540 66 V HA 0.310 4.430 4.120 0.001 0.000 0.302 66 V C -0.618 175.406 176.094 -0.117 0.000 1.035 66 V CA -0.769 61.468 62.300 -0.105 0.000 0.873 66 V CB 1.936 33.714 31.823 -0.075 0.000 0.992 66 V HN 0.563 nan 8.190 nan 0.000 0.428 67 Q N 4.175 123.916 119.800 -0.098 0.000 2.331 67 Q HA 0.540 4.880 4.340 0.001 0.000 0.267 67 Q C -1.108 174.867 176.000 -0.041 0.000 1.006 67 Q CA -0.418 55.327 55.803 -0.096 0.000 0.818 67 Q CB 1.461 30.111 28.738 -0.147 0.000 1.276 67 Q HN 0.526 nan 8.270 nan 0.000 0.450 68 L N 2.099 123.313 121.223 -0.016 0.000 2.505 68 L HA 0.453 4.794 4.340 0.001 0.000 0.226 68 L C 0.461 177.366 176.870 0.057 0.000 1.211 68 L CA -0.435 54.422 54.840 0.028 0.000 0.828 68 L CB -0.058 42.013 42.059 0.020 0.000 1.331 68 L HN 0.815 nan 8.230 nan 0.000 0.513 69 R N 1.659 122.197 120.500 0.064 0.000 2.474 69 R HA -0.098 4.242 4.340 0.001 0.000 0.290 69 R C -0.355 175.993 176.300 0.081 0.000 0.918 69 R CA 0.883 57.025 56.100 0.071 0.000 1.130 69 R CB -0.246 30.030 30.300 -0.040 0.000 0.881 69 R HN 0.674 nan 8.270 nan 0.000 0.416 70 E N 2.742 123.043 120.200 0.169 0.000 2.335 70 E HA 0.088 4.438 4.350 0.001 0.000 0.280 70 E C -0.428 176.286 176.600 0.190 0.000 0.918 70 E CA -0.660 55.821 56.400 0.134 0.000 0.765 70 E CB 1.180 30.921 29.700 0.068 0.000 1.218 70 E HN 0.571 nan 8.360 nan 0.000 0.425 71 Q N 1.188 121.024 119.800 0.060 0.000 2.123 71 Q HA 0.005 4.346 4.340 0.001 0.000 0.199 71 Q C -0.175 175.684 176.000 -0.234 0.000 0.966 71 Q CA 1.406 57.133 55.803 -0.126 0.000 0.845 71 Q CB 0.011 28.593 28.738 -0.261 0.000 0.907 71 Q HN 0.491 nan 8.270 nan 0.000 0.439 72 H N -1.014 118.177 119.070 0.202 0.000 2.658 72 H HA 0.356 4.913 4.556 0.001 0.000 0.337 72 H C -0.611 174.853 175.328 0.228 0.000 1.009 72 H CA -0.588 55.602 56.048 0.237 0.000 1.231 72 H CB 1.332 31.126 29.762 0.053 0.000 1.508 72 H HN -0.028 nan 8.280 nan 0.000 0.517 73 L N 3.726 125.023 121.223 0.123 0.000 2.514 73 L HA -0.167 4.174 4.340 0.001 0.000 0.280 73 L C 0.259 177.039 176.870 -0.151 0.000 1.223 73 L CA 0.562 55.104 54.840 -0.496 0.000 0.864 73 L CB -0.005 41.269 42.059 -1.309 0.000 1.118 73 L HN 0.923 nan 8.230 nan 0.000 0.494 74 Y N 0.005 120.314 120.300 0.014 0.000 4.167 74 Y HA -0.354 4.196 4.550 0.001 0.000 0.343 74 Y C 0.390 176.219 175.900 -0.118 0.000 1.160 74 Y CA 0.580 58.646 58.100 -0.056 0.000 1.963 74 Y CB -2.285 36.091 38.460 -0.140 0.000 0.922 74 Y HN 0.422 nan 8.280 nan 0.000 0.443 80 D N 1.852 122.283 120.400 0.052 0.000 2.472 80 D HA 0.013 4.653 4.640 0.001 0.000 0.237 80 D C 0.191 176.483 176.300 -0.013 0.000 1.141 80 D CA 0.890 54.897 54.000 0.011 0.000 0.875 80 D CB 0.683 41.502 40.800 0.032 0.000 1.192 80 D HN 0.184 nan 8.370 nan 0.000 0.450 81 Q N 1.476 121.249 119.800 -0.045 0.000 3.557 81 Q HA 0.226 4.566 4.340 0.001 0.000 0.264 81 Q C -0.678 175.260 176.000 -0.103 0.000 0.850 81 Q CA -0.322 55.447 55.803 -0.058 0.000 0.833 81 Q CB 0.668 29.386 28.738 -0.034 0.000 1.505 81 Q HN 0.321 nan 8.270 nan 0.000 0.402 82 L N 1.963 123.088 121.223 -0.164 0.000 2.540 82 L HA 0.137 4.478 4.340 0.001 0.000 0.276 82 L C -0.199 176.530 176.870 -0.236 0.000 1.212 82 L CA 0.544 55.225 54.840 -0.265 0.000 0.893 82 L CB 0.078 41.843 42.059 -0.488 0.000 1.138 82 L HN 0.306 nan 8.230 nan 0.000 0.491 83 L N 5.933 127.029 121.223 -0.211 0.000 2.329 83 L HA 0.531 4.871 4.340 0.001 0.000 0.279 83 L C -2.125 174.639 176.870 -0.177 0.000 1.014 83 L CA -1.987 52.755 54.840 -0.162 0.000 0.814 83 L CB 2.097 44.090 42.059 -0.110 0.000 1.257 83 L HN 0.396 nan 8.230 nan 0.000 0.424 84 P HA 0.173 nan 4.420 nan 0.000 0.278 84 P C -0.861 176.374 177.300 -0.108 0.000 1.238 84 P CA -0.315 62.710 63.100 -0.125 0.000 0.794 84 P CB 1.862 33.504 31.700 -0.095 0.000 0.955 85 V N 2.278 122.136 119.914 -0.092 0.000 2.483 85 V HA 0.163 4.284 4.120 0.001 0.000 0.295 85 V C 1.768 177.799 176.094 -0.105 0.000 1.035 85 V CA 0.192 62.427 62.300 -0.109 0.000 0.896 85 V CB 1.211 32.985 31.823 -0.082 0.000 0.986 85 V HN 0.767 nan 8.190 nan 0.000 0.447 86 S N 4.540 120.149 115.700 -0.151 0.000 2.441 86 S HA 0.260 4.730 4.470 0.001 0.000 0.224 86 S C 0.749 175.283 174.600 -0.111 0.000 1.043 86 S CA -0.072 58.053 58.200 -0.124 0.000 0.948 86 S CB 0.243 63.357 63.200 -0.144 0.000 0.810 86 S HN 0.692 nan 8.310 nan 0.000 0.504 87 R N -0.289 120.113 120.500 -0.163 0.000 2.725 87 R HA 0.698 5.038 4.340 0.001 0.000 0.277 87 R C -1.571 174.680 176.300 -0.080 0.000 0.987 87 R CA -0.542 55.498 56.100 -0.100 0.000 0.901 87 R CB 1.982 32.230 30.300 -0.086 0.000 1.207 87 R HN 0.226 nan 8.270 nan 0.000 0.463 88 I N 3.467 124.029 120.570 -0.015 0.000 2.466 88 I HA 0.429 4.599 4.170 0.001 0.000 0.289 88 I C -0.758 175.383 176.117 0.040 0.000 1.026 88 I CA -0.588 60.722 61.300 0.016 0.000 1.078 88 I CB 1.874 39.889 38.000 0.025 0.000 1.249 88 I HN 0.422 nan 8.210 nan 0.000 0.429 89 I N 7.106 127.712 120.570 0.061 0.000 2.476 89 I HA 0.317 4.487 4.170 0.001 0.000 0.281 89 I C -0.563 175.676 176.117 0.203 0.000 1.040 89 I CA -0.733 60.606 61.300 0.065 0.000 1.094 89 I CB 1.779 39.676 38.000 -0.170 0.000 1.219 89 I HN 0.136 nan 8.210 nan 0.000 0.450 90 V N 4.924 124.936 119.914 0.164 0.000 2.465 90 V HA 0.133 4.254 4.120 0.001 0.000 0.279 90 V C 0.296 176.455 176.094 0.109 0.000 1.045 90 V CA -0.542 61.833 62.300 0.125 0.000 0.938 90 V CB 1.140 33.013 31.823 0.084 0.000 0.986 90 V HN 0.645 nan 8.190 nan 0.000 0.467 91 H N 8.581 127.497 119.070 -0.257 0.000 3.107 91 H HA 0.037 4.593 4.556 0.001 0.000 0.301 91 H C -1.113 174.107 175.328 -0.180 0.000 0.981 91 H CA -0.843 54.852 56.048 -0.588 0.000 1.443 91 H CB 1.078 30.181 29.762 -1.098 0.000 1.479 91 H HN 0.460 nan 8.280 nan 0.000 0.564 92 P HA -0.237 nan 4.420 nan 0.000 0.218 92 P C 0.770 178.177 177.300 0.179 0.000 1.146 92 P CA 1.192 64.344 63.100 0.086 0.000 0.813 92 P CB 0.405 32.115 31.700 0.017 0.000 0.778 93 Q N -1.375 118.641 119.800 0.361 0.000 2.435 93 Q HA 0.016 4.357 4.340 0.001 0.000 0.207 93 Q C 0.636 176.706 176.000 0.117 0.000 0.956 93 Q CA 0.036 55.966 55.803 0.212 0.000 0.917 93 Q CB -0.513 28.338 28.738 0.190 0.000 0.997 93 Q HN 0.329 nan 8.270 nan 0.000 0.497 94 F N 0.733 120.691 119.950 0.013 0.000 2.467 94 F HA 0.010 4.537 4.527 0.001 0.000 0.362 94 F C 0.653 176.516 175.800 0.105 0.000 1.090 94 F CA -0.241 57.752 58.000 -0.013 0.000 1.202 94 F CB 0.389 39.354 39.000 -0.058 0.000 1.113 94 F HN -0.092 nan 8.300 nan 0.000 0.541 95 Y N 7.013 126.704 120.300 -1.015 0.000 2.817 95 Y HA 0.428 4.979 4.550 0.001 0.000 0.257 95 Y C -0.281 174.948 175.900 -1.118 0.000 1.055 95 Y CA 0.461 58.109 58.100 -0.753 0.000 1.319 95 Y CB 0.118 38.353 38.460 -0.374 0.000 1.481 95 Y HN 0.413 nan 8.280 nan 0.000 0.471 96 I N -2.093 117.780 120.570 -1.162 0.000 2.969 96 I HA 0.318 4.488 4.170 0.001 0.000 0.307 96 I C 0.597 176.477 176.117 -0.395 0.000 1.149 96 I CA -0.909 59.888 61.300 -0.838 0.000 1.008 96 I CB 2.273 39.921 38.000 -0.587 0.000 1.232 96 I HN 0.097 nan 8.210 nan 0.000 0.435 97 I N 1.182 121.738 120.570 -0.023 0.000 2.113 97 I HA -0.313 3.857 4.170 0.001 0.000 0.242 97 I C 2.020 178.097 176.117 -0.068 0.000 1.064 97 I CA 2.038 63.394 61.300 0.093 0.000 1.320 97 I CB -0.301 37.692 38.000 -0.010 0.000 1.028 97 I HN 0.777 nan 8.210 nan 0.000 0.406 98 Q N 0.046 119.735 119.800 -0.184 0.000 2.508 98 Q HA -0.131 4.210 4.340 0.001 0.000 0.214 98 Q C 1.404 177.298 176.000 -0.177 0.000 0.979 98 Q CA 1.523 57.185 55.803 -0.235 0.000 0.911 98 Q CB -0.483 28.085 28.738 -0.283 0.000 0.969 98 Q HN 0.633 nan 8.270 nan 0.000 0.504 99 T N -3.921 110.546 114.554 -0.145 0.000 3.228 99 T HA 0.570 4.921 4.350 0.001 0.000 0.278 99 T C 0.834 175.482 174.700 -0.086 0.000 1.014 99 T CA -0.165 61.867 62.100 -0.113 0.000 0.904 99 T CB 0.195 69.004 68.868 -0.098 0.000 1.110 99 T HN 0.351 nan 8.240 nan 0.000 0.541 100 G N 1.454 110.217 108.800 -0.062 0.000 2.645 100 G HA2 0.219 4.180 3.960 0.001 0.000 0.239 100 G HA3 0.219 4.180 3.960 0.001 0.000 0.239 100 G C 0.557 175.456 174.900 -0.001 0.000 1.331 100 G CA 0.291 45.367 45.100 -0.040 0.000 0.890 100 G HN 1.649 nan 8.290 nan 0.000 0.572 101 A N -1.644 121.101 122.820 -0.125 0.000 2.790 101 A HA -0.171 4.150 4.320 0.001 0.000 0.277 101 A C 0.854 178.231 177.584 -0.345 0.000 1.435 101 A CA 2.329 54.085 52.037 -0.469 0.000 0.877 101 A CB -1.672 17.059 19.000 -0.448 0.000 1.007 101 A HN 2.335 nan 8.150 nan 0.000 0.613 102 D N 0.043 120.355 120.400 -0.146 0.000 2.498 102 D HA 0.502 5.143 4.640 0.001 0.000 0.229 102 D C -0.196 175.908 176.300 -0.326 0.000 1.188 102 D CA 0.638 54.492 54.000 -0.244 0.000 1.028 102 D CB -0.397 40.392 40.800 -0.020 0.000 1.087 102 D HN 0.642 nan 8.370 nan 0.000 0.510 103 I N 1.160 121.469 120.570 -0.434 0.000 2.842 103 I HA 0.639 4.809 4.170 0.001 0.000 0.297 103 I C -1.725 174.284 176.117 -0.180 0.000 1.380 103 I CA -0.546 60.584 61.300 -0.284 0.000 1.018 103 I CB 1.685 39.482 38.000 -0.339 0.000 1.311 103 I HN 0.310 nan 8.210 nan 0.000 0.439 104 A N 6.662 129.515 122.820 0.055 0.000 2.593 104 A HA 0.904 5.225 4.320 0.001 0.000 0.290 104 A C -2.186 175.576 177.584 0.296 0.000 1.126 104 A CA -0.591 51.577 52.037 0.219 0.000 0.695 104 A CB 1.961 20.984 19.000 0.038 0.000 1.290 104 A HN 0.594 nan 8.150 nan 0.000 0.414 105 L N 0.294 121.677 121.223 0.267 0.000 2.436 105 L HA 0.536 4.877 4.340 0.001 0.000 0.268 105 L C -1.668 175.318 176.870 0.192 0.000 0.974 105 L CA -0.671 54.295 54.840 0.210 0.000 0.826 105 L CB 1.997 44.110 42.059 0.089 0.000 1.291 105 L HN 0.521 nan 8.230 nan 0.000 0.406 106 L N 3.024 124.342 121.223 0.159 0.000 2.325 106 L HA 0.383 4.723 4.340 0.001 0.000 0.281 106 L C 0.009 176.745 176.870 -0.224 0.000 1.004 106 L CA -0.079 54.757 54.840 -0.006 0.000 0.823 106 L CB 1.645 43.695 42.059 -0.014 0.000 1.236 106 L HN 0.503 nan 8.230 nan 0.000 0.415 107 E N 4.301 124.133 120.200 -0.613 0.000 2.130 107 E HA 0.336 4.687 4.350 0.001 0.000 0.284 107 E C -0.695 175.516 176.600 -0.648 0.000 1.018 107 E CA -0.590 55.029 56.400 -1.300 0.000 0.817 107 E CB 0.734 29.334 29.700 -1.834 0.000 1.078 107 E HN 0.512 nan 8.360 nan 0.000 0.396 108 L N 3.947 124.864 121.223 -0.509 0.000 2.483 108 L HA -0.010 4.330 4.340 0.001 0.000 0.275 108 L C 1.674 178.391 176.870 -0.255 0.000 1.220 108 L CA 0.332 55.005 54.840 -0.278 0.000 0.833 108 L CB 0.381 42.334 42.059 -0.176 0.000 1.102 108 L HN 0.765 nan 8.230 nan 0.000 0.490 109 E N 0.567 120.667 120.200 -0.167 0.000 2.268 109 E HA -0.143 4.207 4.350 0.001 0.000 0.195 109 E C 0.020 176.560 176.600 -0.100 0.000 0.995 109 E CA 0.894 57.218 56.400 -0.126 0.000 0.836 109 E CB 0.450 30.094 29.700 -0.092 0.000 0.763 109 E HN 0.530 nan 8.360 nan 0.000 0.491 110 E N -0.723 119.421 120.200 -0.092 0.000 2.372 110 E HA 0.315 4.666 4.350 0.001 0.000 0.279 110 E C -2.762 173.818 176.600 -0.033 0.000 0.946 110 E CA -2.440 53.929 56.400 -0.052 0.000 0.769 110 E CB 1.786 31.464 29.700 -0.035 0.000 1.230 110 E HN -0.182 nan 8.360 nan 0.000 0.442 111 P HA 0.088 nan 4.420 nan 0.000 0.270 111 P C -0.939 176.384 177.300 0.039 0.000 1.223 111 P CA -0.348 62.784 63.100 0.052 0.000 0.785 111 P CB 0.465 32.212 31.700 0.079 0.000 0.923 112 V N -1.038 118.911 119.914 0.058 0.000 2.667 112 V HA 0.537 4.657 4.120 0.001 0.000 0.308 112 V C -0.251 175.872 176.094 0.049 0.000 1.048 112 V CA -1.079 61.248 62.300 0.045 0.000 0.928 112 V CB 1.672 33.525 31.823 0.050 0.000 1.004 112 V HN 0.269 nan 8.190 nan 0.000 0.444 113 N N 2.710 121.432 118.700 0.037 0.000 2.497 113 N HA 0.506 5.246 4.740 0.001 0.000 0.268 113 N C -0.704 174.836 175.510 0.050 0.000 1.171 113 N CA -0.076 52.996 53.050 0.036 0.000 0.948 113 N CB 0.680 39.182 38.487 0.025 0.000 1.069 113 N HN 0.683 nan 8.380 nan 0.000 0.460 114 I N 1.164 121.768 120.570 0.056 0.000 2.353 114 I HA 0.312 4.482 4.170 0.001 0.000 0.293 114 I C 0.555 176.714 176.117 0.070 0.000 0.992 114 I CA -0.056 61.294 61.300 0.083 0.000 1.268 114 I CB 0.869 38.925 38.000 0.094 0.000 1.387 114 I HN 0.640 nan 8.210 nan 0.000 0.478 115 S N 2.459 118.218 115.700 0.098 0.000 2.740 115 S HA 0.437 4.907 4.470 0.001 0.000 0.300 115 S C 0.783 175.472 174.600 0.148 0.000 1.147 115 S CA 0.076 58.323 58.200 0.077 0.000 0.871 115 S CB 1.187 64.415 63.200 0.047 0.000 1.173 115 S HN 0.554 nan 8.310 nan 0.000 0.510 116 S N -0.049 115.711 115.700 0.100 0.000 2.481 116 S HA 0.037 4.507 4.470 0.001 0.000 0.231 116 S C 1.551 176.215 174.600 0.106 0.000 0.996 116 S CA 0.432 58.717 58.200 0.143 0.000 0.942 116 S CB -0.405 62.824 63.200 0.048 0.000 0.768 116 S HN 0.632 nan 8.310 nan 0.000 0.520 117 R N 0.281 120.802 120.500 0.035 0.000 2.223 117 R HA 0.401 4.741 4.340 0.001 0.000 0.198 117 R C -0.476 175.774 176.300 -0.083 0.000 0.984 117 R CA 0.375 56.444 56.100 -0.050 0.000 1.018 117 R CB 0.379 30.656 30.300 -0.037 0.000 0.945 117 R HN 0.346 nan 8.270 nan 0.000 0.479 118 V N 2.898 122.807 119.914 -0.008 0.000 2.498 118 V HA 0.292 4.413 4.120 0.001 0.000 0.283 118 V C -1.050 175.103 176.094 0.098 0.000 1.015 118 V CA -0.816 61.473 62.300 -0.017 0.000 0.867 118 V CB 1.208 33.040 31.823 0.014 0.000 1.025 118 V HN 0.426 nan 8.190 nan 0.000 0.441 119 H N 1.493 120.606 119.070 0.072 0.000 2.990 119 H HA 0.545 5.101 4.556 0.001 0.000 0.336 119 H C -0.168 175.319 175.328 0.265 0.000 1.306 119 H CA -0.183 55.947 56.048 0.136 0.000 1.118 119 H CB 1.799 31.631 29.762 0.116 0.000 1.856 119 H HN 0.515 nan 8.280 nan 0.000 0.538 120 T N -0.866 113.946 114.554 0.430 0.000 2.734 120 T HA 0.287 4.638 4.350 0.001 0.000 0.314 120 T C 0.199 175.190 174.700 0.485 0.000 1.057 120 T CA -0.306 62.025 62.100 0.385 0.000 1.047 120 T CB 0.883 69.909 68.868 0.263 0.000 0.991 120 T HN 0.442 nan 8.240 nan 0.000 0.540 121 V N 2.524 122.553 119.914 0.192 0.000 2.680 121 V HA 0.605 4.725 4.120 0.001 0.000 0.309 121 V C -0.266 175.784 176.094 -0.074 0.000 1.052 121 V CA -1.327 60.838 62.300 -0.225 0.000 0.908 121 V CB 1.733 32.902 31.823 -1.089 0.000 1.001 121 V HN 1.110 nan 8.190 nan 0.000 0.431 122 M N 6.086 125.667 119.600 -0.031 0.000 2.249 122 M HA 0.519 4.999 4.480 0.001 0.000 0.351 122 M C -0.948 175.373 176.300 0.034 0.000 1.180 122 M CA -0.330 54.998 55.300 0.047 0.000 1.127 122 M CB 1.000 33.656 32.600 0.093 0.000 1.546 122 M HN 0.623 nan 8.290 nan 0.000 0.461 123 L N 5.870 127.137 121.223 0.074 0.000 2.439 123 L HA 0.501 4.841 4.340 0.001 0.000 0.261 123 L C -1.997 174.951 176.870 0.130 0.000 1.153 123 L CA -1.926 52.966 54.840 0.087 0.000 0.808 123 L CB 0.152 42.263 42.059 0.086 0.000 1.126 123 L HN 0.559 nan 8.230 nan 0.000 0.460 124 P HA 0.325 nan 4.420 nan 0.000 0.278 124 P C -2.720 174.669 177.300 0.148 0.000 1.258 124 P CA -1.895 61.323 63.100 0.196 0.000 0.811 124 P CB 0.263 32.172 31.700 0.348 0.000 1.063 125 P HA 0.132 nan 4.420 nan 0.000 0.275 125 P C 0.829 178.171 177.300 0.070 0.000 1.227 125 P CA -0.020 63.126 63.100 0.077 0.000 0.781 125 P CB 0.255 31.976 31.700 0.036 0.000 0.906 126 A N 2.908 125.770 122.820 0.071 0.000 1.971 126 A HA -0.266 4.054 4.320 0.001 0.000 0.222 126 A C 2.067 179.667 177.584 0.026 0.000 1.182 126 A CA 2.726 54.794 52.037 0.051 0.000 0.649 126 A CB -1.668 17.354 19.000 0.037 0.000 0.818 126 A HN 0.623 nan 8.150 nan 0.000 0.458 127 S N -0.614 115.091 115.700 0.009 0.000 2.470 127 S HA 0.035 4.506 4.470 0.001 0.000 0.225 127 S C 0.789 175.366 174.600 -0.037 0.000 1.006 127 S CA 0.585 58.778 58.200 -0.012 0.000 0.934 127 S CB -0.328 62.861 63.200 -0.018 0.000 0.778 127 S HN 0.540 nan 8.310 nan 0.000 0.517 128 E N 2.206 122.372 120.200 -0.057 0.000 2.608 128 E HA 0.153 4.504 4.350 0.001 0.000 0.259 128 E C -0.789 175.684 176.600 -0.212 0.000 0.951 128 E CA 0.759 57.052 56.400 -0.178 0.000 0.945 128 E CB 0.176 29.748 29.700 -0.212 0.000 0.916 128 E HN 0.305 nan 8.360 nan 0.000 0.477 129 T N 4.861 119.217 114.554 -0.331 0.000 2.893 129 T HA 0.445 4.796 4.350 0.001 0.000 0.293 129 T C -0.741 173.717 174.700 -0.403 0.000 1.027 129 T CA -0.479 61.499 62.100 -0.203 0.000 0.988 129 T CB 0.340 69.171 68.868 -0.063 0.000 1.043 129 T HN 0.320 nan 8.240 nan 0.000 0.461 130 F N 4.106 124.072 119.950 0.028 0.000 2.461 130 F HA 0.287 4.814 4.527 0.001 0.000 0.321 130 F C -1.714 174.093 175.800 0.012 0.000 1.203 130 F CA -2.104 55.908 58.000 0.020 0.000 1.238 130 F CB 0.347 39.355 39.000 0.014 0.000 1.528 130 F HN 0.250 nan 8.300 nan 0.000 0.554 131 P HA 0.066 nan 4.420 nan 0.000 0.270 131 P C -2.508 174.834 177.300 0.070 0.000 1.227 131 P CA -0.963 62.177 63.100 0.066 0.000 0.788 131 P CB 0.295 32.013 31.700 0.031 0.000 0.926 132 P HA -0.041 nan 4.420 nan 0.000 0.273 132 P C 1.204 178.522 177.300 0.030 0.000 1.252 132 P CA 1.200 64.318 63.100 0.030 0.000 0.809 132 P CB -0.382 31.328 31.700 0.017 0.000 1.017 133 G N -1.392 107.418 108.800 0.016 0.000 2.382 133 G HA2 -0.365 3.595 3.960 0.001 0.000 0.259 133 G HA3 -0.365 3.595 3.960 0.001 0.000 0.259 133 G C 0.374 175.289 174.900 0.025 0.000 1.009 133 G CA 0.748 45.857 45.100 0.015 0.000 0.625 133 G HN 0.629 nan 8.290 nan 0.000 0.541 134 M N 3.719 123.347 119.600 0.047 0.000 2.238 134 M HA 0.449 4.929 4.480 0.001 0.000 0.350 134 M C -1.795 174.547 176.300 0.071 0.000 1.321 134 M CA -1.373 53.974 55.300 0.079 0.000 1.097 134 M CB 0.581 33.264 32.600 0.139 0.000 1.713 134 M HN 0.098 nan 8.290 nan 0.000 0.455 135 P HA 0.223 nan 4.420 nan 0.000 0.281 135 P C -1.401 175.998 177.300 0.164 0.000 1.286 135 P CA -0.332 62.814 63.100 0.077 0.000 0.772 135 P CB 0.206 31.988 31.700 0.137 0.000 0.862 136 c N 3.822 122.432 118.600 0.017 0.000 2.898 136 c HA 0.650 5.221 4.570 0.001 0.000 0.304 136 c C -0.776 173.266 174.090 -0.079 0.000 1.237 136 c CA -0.358 56.045 56.329 0.123 0.000 1.529 136 c CB 1.316 43.818 42.510 -0.012 0.000 2.021 136 c HN 0.591 nan 8.230 nan 0.000 0.474 137 W N 0.675 121.997 121.300 0.036 0.000 2.844 137 W HA 0.730 5.390 4.660 0.001 0.000 0.340 137 W C -0.924 175.418 176.519 -0.295 0.000 1.093 137 W CA -0.673 56.600 57.345 -0.119 0.000 1.212 137 W CB 1.164 30.532 29.460 -0.152 0.000 1.422 137 W HN 0.359 nan 8.180 nan 0.000 0.515 138 V N 2.204 122.087 119.914 -0.052 0.000 2.540 138 V HA 0.752 4.873 4.120 0.001 0.000 0.302 138 V C -0.119 175.836 176.094 -0.231 0.000 1.035 138 V CA -0.860 61.374 62.300 -0.110 0.000 0.873 138 V CB 1.502 33.359 31.823 0.057 0.000 0.992 138 V HN 0.578 nan 8.190 nan 0.000 0.428 139 T N 0.656 114.997 114.554 -0.355 0.000 2.907 139 T HA 0.984 5.334 4.350 0.001 0.000 0.292 139 T C -0.130 174.351 174.700 -0.364 0.000 1.043 139 T CA -0.216 61.603 62.100 -0.468 0.000 1.003 139 T CB 2.197 70.557 68.868 -0.846 0.000 1.084 139 T HN 1.495 nan 8.240 nan 0.000 0.483 140 G N -0.251 108.276 108.800 -0.454 0.000 2.315 140 G HA2 0.366 4.326 3.960 0.001 0.000 0.294 140 G HA3 0.366 4.326 3.960 0.001 0.000 0.294 140 G C -1.303 173.311 174.900 -0.477 0.000 1.300 140 G CA -0.818 44.032 45.100 -0.417 0.000 0.843 140 G HN 0.664 nan 8.290 nan 0.000 0.527 141 W N 1.172 122.382 121.300 -0.150 0.000 2.966 141 W HA 0.393 5.054 4.660 0.001 0.000 0.406 141 W C 1.116 177.575 176.519 -0.100 0.000 1.027 141 W CA -0.137 57.087 57.345 -0.202 0.000 1.930 141 W CB 0.790 29.938 29.460 -0.520 0.000 1.144 141 W HN 0.820 nan 8.180 nan 0.000 0.626 142 G N 0.981 109.863 108.800 0.136 0.000 2.683 142 G HA2 0.029 3.990 3.960 0.001 0.000 0.260 142 G HA3 0.029 3.990 3.960 0.001 0.000 0.260 142 G C -0.062 174.897 174.900 0.097 0.000 1.238 142 G CA -0.310 44.865 45.100 0.124 0.000 0.934 142 G HN -0.149 nan 8.290 nan 0.000 0.534 143 D N -0.936 119.510 120.400 0.077 0.000 2.419 143 D HA 0.067 4.707 4.640 0.001 0.000 0.236 143 D C 1.689 178.017 176.300 0.047 0.000 1.165 143 D CA 0.170 54.211 54.000 0.068 0.000 0.882 143 D CB 1.491 42.318 40.800 0.043 0.000 1.201 143 D HN 0.210 nan 8.370 nan 0.000 0.443 144 V N -1.875 118.072 119.914 0.054 0.000 3.354 144 V HA 0.140 4.260 4.120 0.001 0.000 0.258 144 V C 0.484 176.592 176.094 0.024 0.000 1.159 144 V CA 0.686 63.010 62.300 0.039 0.000 1.125 144 V CB 0.005 31.858 31.823 0.050 0.000 0.774 144 V HN 0.421 nan 8.190 nan 0.000 0.464 145 D N -1.245 119.169 120.400 0.023 0.000 2.738 145 D HA 0.227 4.868 4.640 0.001 0.000 0.308 145 D C -1.140 175.165 176.300 0.008 0.000 1.311 145 D CA -0.700 53.307 54.000 0.012 0.000 0.799 145 D CB 0.891 41.701 40.800 0.017 0.000 1.332 145 D HN 0.031 nan 8.370 nan 0.000 0.441 146 N N 2.310 121.011 118.700 0.002 0.000 2.411 146 N HA 0.075 4.816 4.740 0.001 0.000 0.265 146 N C -0.456 175.061 175.510 0.012 0.000 1.266 146 N CA 0.814 53.863 53.050 -0.001 0.000 0.889 146 N CB 0.154 38.642 38.487 0.000 0.000 1.069 146 N HN 0.362 nan 8.380 nan 0.000 0.476 150 P HA -0.020 nan 4.420 nan 0.000 0.267 150 P C 0.661 178.061 177.300 0.167 0.000 1.201 150 P CA -0.384 62.797 63.100 0.134 0.000 0.775 150 P CB 0.574 32.366 31.700 0.153 0.000 0.854 151 L N 5.991 127.341 121.223 0.211 0.000 2.341 151 L HA 0.139 4.480 4.340 0.001 0.000 0.185 151 L C -1.074 175.997 176.870 0.336 0.000 1.091 151 L CA -0.130 54.861 54.840 0.251 0.000 0.899 151 L CB -1.630 40.615 42.059 0.309 0.000 1.357 151 L HN 0.426 nan 8.230 nan 0.000 0.535 152 P HA -0.220 nan 4.420 nan 0.000 0.286 152 P C -0.540 176.682 177.300 -0.130 0.000 1.402 152 P CA 0.392 63.192 63.100 -0.500 0.000 0.755 152 P CB -1.270 29.960 31.700 -0.783 0.000 1.377 153 F N -2.801 117.314 119.950 0.275 0.000 2.797 153 F HA -0.145 4.382 4.527 0.001 0.000 0.273 153 F C -1.661 174.358 175.800 0.365 0.000 1.020 153 F CA -0.840 57.337 58.000 0.295 0.000 0.961 153 F CB -2.737 36.396 39.000 0.222 0.000 1.020 153 F HN 0.228 nan 8.300 nan 0.000 0.840 154 P HA 0.286 nan 4.420 nan 0.000 0.279 154 P C 0.041 177.401 177.300 0.100 0.000 1.239 154 P CA -0.495 62.697 63.100 0.154 0.000 0.789 154 P CB 1.823 33.557 31.700 0.058 0.000 0.933 155 L N 3.628 124.808 121.223 -0.071 0.000 2.499 155 L HA 0.082 4.422 4.340 0.001 0.000 0.273 155 L C 0.359 177.007 176.870 -0.370 0.000 1.195 155 L CA 1.022 55.470 54.840 -0.654 0.000 0.882 155 L CB -0.405 41.271 42.059 -0.638 0.000 1.133 155 L HN 0.321 nan 8.230 nan 0.000 0.483 156 K N 4.349 124.511 120.400 -0.397 0.000 2.238 156 K HA 0.576 4.896 4.320 0.001 0.000 0.239 156 K C -1.102 175.381 176.600 -0.195 0.000 0.987 156 K CA -0.821 55.353 56.287 -0.188 0.000 0.857 156 K CB 1.882 34.320 32.500 -0.103 0.000 1.154 156 K HN 0.766 nan 8.250 nan 0.000 0.439 157 Q N -0.838 118.933 119.800 -0.049 0.000 2.462 157 Q HA 0.739 5.080 4.340 0.001 0.000 0.285 157 Q C -1.652 174.448 176.000 0.167 0.000 1.035 157 Q CA -1.083 54.728 55.803 0.012 0.000 0.799 157 Q CB 2.381 31.210 28.738 0.152 0.000 1.452 157 Q HN 0.313 nan 8.270 nan 0.000 0.404 158 V N 0.311 120.363 119.914 0.230 0.000 3.036 158 V HA 0.426 4.546 4.120 0.001 0.000 0.288 158 V C -1.805 174.249 176.094 -0.068 0.000 1.407 158 V CA -0.660 61.717 62.300 0.129 0.000 0.983 158 V CB 2.265 34.097 31.823 0.015 0.000 1.128 158 V HN 0.853 nan 8.190 nan 0.000 0.439 159 K N 4.625 124.692 120.400 -0.555 0.000 2.276 159 K HA 0.732 5.052 4.320 0.001 0.000 0.283 159 K C -0.807 175.513 176.600 -0.467 0.000 1.044 159 K CA -0.286 55.376 56.287 -1.041 0.000 0.944 159 K CB 1.440 33.056 32.500 -1.473 0.000 1.012 159 K HN 0.952 nan 8.250 nan 0.000 0.472 160 V N 1.728 121.425 119.914 -0.362 0.000 2.789 160 V HA 0.585 4.706 4.120 0.001 0.000 0.311 160 V C -2.635 173.358 176.094 -0.169 0.000 1.073 160 V CA -2.461 59.717 62.300 -0.202 0.000 0.921 160 V CB 1.421 33.168 31.823 -0.125 0.000 1.009 160 V HN 0.765 nan 8.190 nan 0.000 0.426 161 P HA 0.263 nan 4.420 nan 0.000 0.276 161 P C -0.357 176.906 177.300 -0.062 0.000 1.264 161 P CA -0.053 63.001 63.100 -0.077 0.000 0.769 161 P CB 1.304 32.971 31.700 -0.055 0.000 0.840 162 I N 5.535 126.074 120.570 -0.052 0.000 2.575 162 I HA 0.195 4.365 4.170 0.001 0.000 0.285 162 I C 0.373 176.484 176.117 -0.010 0.000 1.085 162 I CA -0.486 60.789 61.300 -0.041 0.000 1.403 162 I CB 0.684 38.680 38.000 -0.007 0.000 1.409 162 I HN 0.472 nan 8.210 nan 0.000 0.557 163 M N 5.860 125.456 119.600 -0.006 0.000 2.755 163 M HA 0.563 5.043 4.480 0.001 0.000 0.298 163 M C -0.925 175.358 176.300 -0.029 0.000 1.251 163 M CA -0.864 54.425 55.300 -0.018 0.000 0.817 163 M CB 1.989 34.574 32.600 -0.025 0.000 1.760 163 M HN 0.396 nan 8.290 nan 0.000 0.473 164 E N 1.442 121.583 120.200 -0.099 0.000 2.259 164 E HA 0.176 4.527 4.350 0.001 0.000 0.281 164 E C -0.099 176.377 176.600 -0.206 0.000 1.027 164 E CA -0.445 55.864 56.400 -0.152 0.000 0.838 164 E CB 1.127 30.677 29.700 -0.250 0.000 1.066 164 E HN 0.649 nan 8.360 nan 0.000 0.401 165 N N 2.117 120.780 118.700 -0.061 0.000 2.036 165 N HA -0.278 4.463 4.740 0.001 0.000 0.199 165 N C 1.622 177.123 175.510 -0.014 0.000 1.036 165 N CA 2.166 55.216 53.050 -0.000 0.000 0.870 165 N CB -0.657 37.868 38.487 0.063 0.000 1.055 165 N HN 0.631 nan 8.380 nan 0.000 0.436 166 H N -0.411 118.690 119.070 0.051 0.000 2.390 166 H HA -0.006 4.551 4.556 0.001 0.000 0.298 166 H C 1.967 177.324 175.328 0.048 0.000 1.106 166 H CA 1.504 57.578 56.048 0.044 0.000 1.297 166 H CB -0.757 29.025 29.762 0.034 0.000 1.375 166 H HN 0.272 nan 8.280 nan 0.000 0.509 167 I N -0.183 120.097 120.570 -0.484 0.000 2.252 167 I HA -0.265 3.905 4.170 0.001 0.000 0.245 167 I C 2.672 178.754 176.117 -0.058 0.000 1.102 167 I CA 1.042 62.211 61.300 -0.218 0.000 1.385 167 I CB -0.465 37.361 38.000 -0.291 0.000 1.064 167 I HN 0.527 nan 8.210 nan 0.000 0.414 168 c N 1.046 119.622 118.600 -0.039 0.000 2.453 168 c HA -0.206 4.364 4.570 0.001 0.000 0.277 168 c C 2.600 176.790 174.090 0.166 0.000 1.262 168 c CA 1.656 58.034 56.329 0.082 0.000 1.718 168 c CB -0.860 41.720 42.510 0.117 0.000 2.031 168 c HN 0.581 nan 8.230 nan 0.000 0.480 169 D N 0.238 120.709 120.400 0.120 0.000 2.133 169 D HA -0.128 4.512 4.640 0.001 0.000 0.195 169 D C 2.163 178.538 176.300 0.124 0.000 0.997 169 D CA 1.935 56.008 54.000 0.123 0.000 0.840 169 D CB -0.095 40.756 40.800 0.085 0.000 0.947 169 D HN 0.551 nan 8.370 nan 0.000 0.452 170 A N 0.052 122.930 122.820 0.097 0.000 1.930 170 A HA -0.145 4.175 4.320 0.001 0.000 0.217 170 A C 2.128 179.745 177.584 0.055 0.000 1.175 170 A CA 1.357 53.439 52.037 0.076 0.000 0.627 170 A CB -0.459 18.586 19.000 0.076 0.000 0.815 170 A HN 0.159 nan 8.150 nan 0.000 0.443 171 K N -1.639 118.784 120.400 0.037 0.000 2.057 171 K HA -0.153 4.167 4.320 0.001 0.000 0.207 171 K C 1.737 178.299 176.600 -0.064 0.000 1.049 171 K CA 1.785 58.051 56.287 -0.034 0.000 0.931 171 K CB -0.320 32.129 32.500 -0.086 0.000 0.714 171 K HN 0.623 nan 8.250 nan 0.000 0.440 172 Y N 0.142 120.437 120.300 -0.007 0.000 2.159 172 Y HA -0.158 4.392 4.550 0.001 0.000 0.263 172 Y C 0.166 176.051 175.900 -0.025 0.000 1.082 172 Y CA 1.555 59.641 58.100 -0.022 0.000 1.072 172 Y CB -0.207 38.225 38.460 -0.047 0.000 1.003 172 Y HN -0.290 nan 8.280 nan 0.000 0.474 173 V N 1.934 121.847 119.914 -0.002 0.000 3.914 173 V HA -0.300 nan 4.120 nan 0.000 0.523 173 V C -0.347 175.738 176.094 -0.014 0.000 0.683 173 V CA -0.243 62.050 62.300 -0.010 0.000 2.047 173 V CB -0.008 31.805 31.823 -0.017 0.000 2.437 173 V HN 0.191 8.382 8.190 0.001 0.000 0.515 174 R N 6.755 127.246 120.500 -0.016 0.000 2.489 174 R HA 0.311 4.651 4.340 0.001 0.000 0.287 174 R C 1.126 177.394 176.300 -0.054 0.000 1.053 174 R CA 0.301 56.388 56.100 -0.021 0.000 1.036 174 R CB 0.159 30.450 30.300 -0.015 0.000 0.966 174 R HN 0.822 nan 8.270 nan 0.000 0.432 175 I N 3.719 124.248 120.570 -0.069 0.000 3.445 175 I HA 0.010 4.181 4.170 0.001 0.000 0.288 175 I C -0.117 175.884 176.117 -0.192 0.000 1.198 175 I CA 0.024 61.235 61.300 -0.147 0.000 1.417 175 I CB 0.804 38.706 38.000 -0.162 0.000 1.205 175 I HN 0.141 nan 8.210 nan 0.000 0.448 176 I N 0.774 121.268 120.570 -0.125 0.000 2.304 176 I HA 0.044 nan 4.170 nan 0.000 0.291 176 I C 0.324 176.409 176.117 -0.054 0.000 1.018 176 I CA 0.213 61.450 61.300 -0.105 0.000 1.260 176 I CB 0.546 38.524 38.000 -0.036 0.000 1.390 176 I HN -0.472 8.007 8.210 -0.069 -0.310 0.475 177 R N 5.794 126.253 120.500 -0.068 0.000 2.580 177 R HA 0.269 4.609 4.340 0.001 0.000 0.267 177 R C 0.321 176.604 176.300 -0.028 0.000 1.125 177 R CA -0.715 55.353 56.100 -0.053 0.000 1.188 177 R CB 0.519 30.764 30.300 -0.091 0.000 1.155 177 R HN 0.452 nan 8.270 nan 0.000 0.586 178 D N 0.895 121.288 120.400 -0.011 0.000 2.269 178 D HA -0.123 4.518 4.640 0.001 0.000 0.208 178 D C 0.854 177.158 176.300 0.006 0.000 0.963 178 D CA 1.213 55.249 54.000 0.061 0.000 0.864 178 D CB -0.110 40.796 40.800 0.176 0.000 0.936 178 D HN 0.539 nan 8.370 nan 0.000 0.505 179 D N -0.523 119.706 120.400 -0.285 0.000 2.319 179 D HA -0.038 4.603 4.640 0.001 0.000 0.230 179 D C 0.631 176.874 176.300 -0.096 0.000 1.094 179 D CA 0.032 53.749 54.000 -0.472 0.000 0.856 179 D CB -0.097 40.051 40.800 -1.087 0.000 0.915 179 D HN 0.163 nan 8.370 nan 0.000 0.517 180 M N 0.185 119.767 119.600 -0.029 0.000 2.762 180 M HA 0.562 5.043 4.480 0.001 0.000 0.306 180 M C -0.774 175.572 176.300 0.077 0.000 1.223 180 M CA -1.111 54.208 55.300 0.032 0.000 0.896 180 M CB 3.066 35.666 32.600 -0.001 0.000 1.684 180 M HN -0.081 nan 8.290 nan 0.000 0.491 181 L N 0.351 121.643 121.223 0.115 0.000 2.565 181 L HA 0.563 4.904 4.340 0.001 0.000 0.261 181 L C -1.936 175.035 176.870 0.169 0.000 0.932 181 L CA -0.555 54.352 54.840 0.111 0.000 0.878 181 L CB 1.679 43.784 42.059 0.076 0.000 1.333 181 L HN 0.852 nan 8.230 nan 0.000 0.409 182 c N 3.662 122.343 118.600 0.136 0.000 2.391 182 c HA 1.018 5.589 4.570 0.001 0.000 0.339 182 c C 0.402 174.549 174.090 0.094 0.000 1.205 182 c CA -0.254 56.191 56.329 0.194 0.000 1.937 182 c CB 0.791 43.416 42.510 0.192 0.000 2.341 182 c HN 0.936 nan 8.230 nan 0.000 0.516 183 A N 1.456 124.359 122.820 0.139 0.000 2.594 183 A HA 0.976 5.297 4.320 0.001 0.000 0.295 183 A C -0.357 177.288 177.584 0.101 0.000 1.071 183 A CA 0.352 52.400 52.037 0.017 0.000 0.685 183 A CB 1.088 19.956 19.000 -0.219 0.000 1.285 183 A HN 2.627 nan 8.150 nan 0.000 0.405 184 G N 0.527 109.343 108.800 0.027 0.000 2.619 184 G HA2 0.443 4.404 3.960 0.001 0.000 0.686 184 G HA3 0.443 4.404 3.960 0.001 0.000 0.686 184 G C -0.936 173.972 174.900 0.014 0.000 1.256 184 G CA 0.197 45.315 45.100 0.030 0.000 0.826 184 G HN 2.487 nan 8.290 nan 0.000 0.619 185 N N -2.620 116.079 118.700 -0.000 0.000 3.316 185 N HA 0.646 5.387 4.740 0.001 0.000 0.300 185 N C 0.989 176.493 175.510 -0.009 0.000 1.567 185 N CA 0.160 53.204 53.050 -0.009 0.000 0.821 185 N CB 0.463 38.938 38.487 -0.019 0.000 1.748 185 N HN 0.608 nan 8.380 nan 0.000 0.603 186 S N -1.019 114.673 115.700 -0.013 0.000 2.584 186 S HA -0.070 4.400 4.470 0.001 0.000 0.240 186 S C 0.756 175.350 174.600 -0.009 0.000 0.975 186 S CA 0.905 59.098 58.200 -0.011 0.000 0.949 186 S CB -0.527 62.666 63.200 -0.013 0.000 0.761 186 S HN 0.531 nan 8.310 nan 0.000 0.536 187 Q N -0.360 119.434 119.800 -0.011 0.000 2.404 187 Q HA 0.254 4.595 4.340 0.001 0.000 0.262 187 Q C 0.127 176.120 176.000 -0.011 0.000 0.846 187 Q CA 0.201 55.998 55.803 -0.010 0.000 0.978 187 Q CB 0.731 29.462 28.738 -0.011 0.000 1.156 187 Q HN 0.258 nan 8.270 nan 0.000 0.548 188 R N 0.693 121.183 120.500 -0.017 0.000 2.561 188 R HA 0.472 4.813 4.340 0.001 0.000 0.297 188 R C -1.374 174.920 176.300 -0.009 0.000 0.969 188 R CA -0.349 55.739 56.100 -0.021 0.000 0.879 188 R CB 1.632 31.904 30.300 -0.047 0.000 1.178 188 R HN -0.076 nan 8.270 nan 0.000 0.445 189 D N 0.080 120.480 120.400 -0.001 0.000 2.769 189 D HA 0.139 4.779 4.640 0.001 0.000 0.309 189 D C -1.070 175.236 176.300 0.009 0.000 1.315 189 D CA -0.323 53.689 54.000 0.020 0.000 0.780 189 D CB 1.378 42.186 40.800 0.013 0.000 1.312 189 D HN 0.387 nan 8.370 nan 0.000 0.437 190 S N -0.576 115.127 115.700 0.005 0.000 2.672 190 S HA 0.777 5.247 4.470 0.001 0.000 0.276 190 S C -0.044 174.506 174.600 -0.085 0.000 1.207 190 S CA -0.509 57.666 58.200 -0.042 0.000 1.002 190 S CB 1.497 64.639 63.200 -0.097 0.000 0.998 190 S HN 0.699 nan 8.310 nan 0.000 0.542 191 c N 0.219 118.767 118.600 -0.087 0.000 3.323 191 c HA 0.529 5.099 4.570 0.001 0.000 0.324 191 c C -0.976 173.062 174.090 -0.087 0.000 1.428 191 c CA -0.881 55.387 56.329 -0.101 0.000 1.368 191 c CB 0.959 43.437 42.510 -0.053 0.000 1.731 191 c HN 1.065 nan 8.230 nan 0.000 0.455 192 K N 1.508 121.853 120.400 -0.093 0.000 2.441 192 K HA 0.291 4.612 4.320 0.001 0.000 0.273 192 K C 1.060 177.677 176.600 0.028 0.000 1.090 192 K CA 1.668 57.923 56.287 -0.052 0.000 1.158 192 K CB -0.312 32.167 32.500 -0.035 0.000 0.847 192 K HN 1.255 nan 8.250 nan 0.000 0.483 193 G N 3.104 111.936 108.800 0.054 0.000 2.253 193 G HA2 -0.190 3.770 3.960 0.001 0.000 0.209 193 G HA3 -0.190 3.770 3.960 0.001 0.000 0.209 193 G C 0.464 175.473 174.900 0.182 0.000 0.997 193 G CA -0.036 45.155 45.100 0.152 0.000 0.640 193 G HN 0.658 nan 8.290 nan 0.000 0.496 194 D N 1.209 121.651 120.400 0.070 0.000 2.323 194 D HA 0.167 4.807 4.640 0.001 0.000 0.209 194 D C 1.392 177.693 176.300 0.001 0.000 0.973 194 D CA 0.755 54.778 54.000 0.038 0.000 0.874 194 D CB 0.053 40.836 40.800 -0.029 0.000 0.930 194 D HN 0.351 nan 8.370 nan 0.000 0.521 195 S N -0.389 115.304 115.700 -0.011 0.000 2.599 195 S HA 0.201 4.671 4.470 0.001 0.000 0.303 195 S C 1.611 176.168 174.600 -0.071 0.000 1.267 195 S CA 0.959 59.152 58.200 -0.011 0.000 1.055 195 S CB 0.685 63.931 63.200 0.077 0.000 0.790 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.090 110.844 108.800 -0.078 0.000 2.253 196 G HA2 -0.207 3.754 3.960 0.001 0.000 0.251 196 G HA3 -0.207 3.754 3.960 0.001 0.000 0.251 196 G C 0.457 175.338 174.900 -0.032 0.000 0.998 196 G CA 0.135 45.178 45.100 -0.095 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 0.831 109.626 108.800 -0.008 0.000 2.621 197 G HA2 0.621 4.581 3.960 0.001 0.000 0.271 197 G HA3 0.621 4.581 3.960 0.001 0.000 0.271 197 G C -2.096 172.824 174.900 0.033 0.000 1.236 197 G CA -0.238 44.873 45.100 0.019 0.000 0.958 197 G HN 0.402 nan 8.290 nan 0.000 0.512 198 P HA 0.300 nan 4.420 nan 0.000 0.290 198 P C -0.957 176.336 177.300 -0.012 0.000 1.275 198 P CA -0.495 62.605 63.100 0.001 0.000 0.841 198 P CB 2.090 33.773 31.700 -0.029 0.000 1.042 199 L N 4.036 125.242 121.223 -0.028 0.000 2.318 199 L HA 0.366 4.706 4.340 0.001 0.000 0.277 199 L C -0.414 176.357 176.870 -0.164 0.000 1.008 199 L CA -0.934 53.827 54.840 -0.131 0.000 0.846 199 L CB 1.253 43.098 42.059 -0.357 0.000 1.220 199 L HN 0.178 nan 8.230 nan 0.000 0.423 200 V N 1.446 121.308 119.914 -0.087 0.000 2.547 200 V HA 0.665 4.785 4.120 0.001 0.000 0.299 200 V C -0.290 176.016 176.094 0.353 0.000 1.040 200 V CA -0.673 61.661 62.300 0.057 0.000 0.913 200 V CB 1.452 33.305 31.823 0.049 0.000 0.992 200 V HN 0.792 nan 8.190 nan 0.000 0.449 201 c N 4.681 123.545 118.600 0.439 0.000 2.441 201 c HA 0.617 5.188 4.570 0.001 0.000 0.318 201 c C 0.089 174.507 174.090 0.547 0.000 1.222 201 c CA -1.123 55.536 56.329 0.551 0.000 1.474 201 c CB 1.206 43.962 42.510 0.411 0.000 2.125 201 c HN 1.077 nan 8.230 nan 0.000 0.479 202 K N 1.493 122.034 120.400 0.235 0.000 2.349 202 K HA 0.619 4.940 4.320 0.001 0.000 0.288 202 K C -1.093 175.471 176.600 -0.060 0.000 1.058 202 K CA -0.152 55.943 56.287 -0.320 0.000 0.953 202 K CB 0.569 32.540 32.500 -0.882 0.000 0.997 202 K HN 0.412 nan 8.250 nan 0.000 0.477 203 V N 3.887 123.785 119.914 -0.026 0.000 2.525 203 V HA 0.138 4.259 4.120 0.001 0.000 0.299 203 V C -0.434 175.640 176.094 -0.033 0.000 1.034 203 V CA -1.033 61.267 62.300 -0.001 0.000 0.863 203 V CB 1.137 32.986 31.823 0.044 0.000 0.999 203 V HN 1.025 nan 8.190 nan 0.000 0.423 204 N N 4.002 122.675 118.700 -0.045 0.000 2.740 204 N HA -0.204 4.537 4.740 0.001 0.000 0.248 204 N C 1.138 176.615 175.510 -0.054 0.000 1.062 204 N CA 1.333 54.358 53.050 -0.041 0.000 0.704 204 N CB -0.934 37.537 38.487 -0.026 0.000 0.968 204 N HN 1.584 nan 8.380 nan 0.000 0.547 205 G N -1.905 106.838 108.800 -0.095 0.000 2.168 205 G HA2 -0.329 3.632 3.960 0.001 0.000 0.263 205 G HA3 -0.329 3.632 3.960 0.001 0.000 0.263 205 G C 0.115 174.934 174.900 -0.135 0.000 0.977 205 G CA 1.014 46.039 45.100 -0.124 0.000 0.659 205 G HN 0.551 nan 8.290 nan 0.000 0.533 206 T N -0.352 114.137 114.554 -0.108 0.000 2.841 206 T HA 0.484 4.834 4.350 0.001 0.000 0.283 206 T C -0.373 174.337 174.700 0.017 0.000 1.000 206 T CA -0.492 61.594 62.100 -0.023 0.000 0.977 206 T CB 1.239 70.137 68.868 0.050 0.000 0.979 206 T HN 0.307 nan 8.240 nan 0.000 0.446 207 W N 3.215 124.604 121.300 0.148 0.000 2.356 207 W HA 0.548 5.208 4.660 0.001 0.000 0.311 207 W C -0.307 176.232 176.519 0.034 0.000 1.328 207 W CA -0.705 56.728 57.345 0.147 0.000 1.251 207 W CB 0.427 30.038 29.460 0.252 0.000 1.280 207 W HN 0.270 nan 8.180 nan 0.000 0.524 208 L N 3.004 124.441 121.223 0.357 0.000 2.386 208 L HA 0.301 4.641 4.340 0.001 0.000 0.271 208 L C -0.009 176.927 176.870 0.110 0.000 0.993 208 L CA -1.168 53.797 54.840 0.209 0.000 0.819 208 L CB 1.986 44.226 42.059 0.302 0.000 1.294 208 L HN 0.325 nan 8.230 nan 0.000 0.414 209 Q N 1.617 121.399 119.800 -0.030 0.000 2.344 209 Q HA 0.274 4.615 4.340 0.001 0.000 0.253 209 Q C 0.556 176.477 176.000 -0.131 0.000 1.050 209 Q CA -0.010 55.721 55.803 -0.120 0.000 0.912 209 Q CB 1.584 30.226 28.738 -0.160 0.000 1.258 209 Q HN 0.852 nan 8.270 nan 0.000 0.443 210 A N 3.558 126.157 122.820 -0.368 0.000 1.930 210 A HA 0.257 4.578 4.320 0.001 0.000 0.215 210 A C 0.819 178.230 177.584 -0.289 0.000 1.176 210 A CA 1.236 52.849 52.037 -0.707 0.000 0.632 210 A CB 0.112 18.255 19.000 -1.430 0.000 0.819 210 A HN 0.765 nan 8.150 nan 0.000 0.445 211 G N -2.633 106.063 108.800 -0.173 0.000 2.645 211 G HA2 0.491 4.451 3.960 0.001 0.000 0.292 211 G HA3 0.491 4.451 3.960 0.001 0.000 0.292 211 G C -1.713 173.260 174.900 0.122 0.000 1.415 211 G CA -0.156 44.956 45.100 0.020 0.000 0.785 211 G HN 0.356 nan 8.290 nan 0.000 0.483 212 V N 0.525 120.547 119.914 0.180 0.000 2.448 212 V HA 0.393 4.513 4.120 0.001 0.000 0.295 212 V C 0.348 176.504 176.094 0.104 0.000 1.025 212 V CA -0.742 61.633 62.300 0.123 0.000 0.859 212 V CB 1.531 33.388 31.823 0.057 0.000 0.988 212 V HN 0.617 nan 8.190 nan 0.000 0.431 213 V N 4.086 124.001 119.914 0.003 0.000 2.509 213 V HA 0.036 4.156 4.120 0.001 0.000 0.297 213 V C 1.215 177.226 176.094 -0.137 0.000 1.014 213 V CA 1.271 63.380 62.300 -0.318 0.000 1.127 213 V CB 0.835 32.505 31.823 -0.255 0.000 0.925 213 V HN 1.089 nan 8.190 nan 0.000 0.480 214 S N 4.919 120.528 115.700 -0.152 0.000 2.811 214 S HA 0.123 4.593 4.470 0.001 0.000 0.237 214 S C 0.264 174.894 174.600 0.050 0.000 1.038 214 S CA -0.361 57.864 58.200 0.040 0.000 0.881 214 S CB 0.283 63.511 63.200 0.046 0.000 0.815 214 S HN 0.804 nan 8.310 nan 0.000 0.582 215 W N 3.927 125.109 121.300 -0.196 0.000 2.318 215 W HA 0.399 5.060 4.660 0.000 0.000 0.315 215 W C -1.421 175.006 176.519 -0.153 0.000 1.033 215 W CA -0.432 56.809 57.345 -0.172 0.000 1.275 215 W CB 1.251 30.632 29.460 -0.133 0.000 1.250 215 W HN 0.435 nan 8.180 nan 0.000 0.421 216 D N 2.573 122.587 120.400 -0.643 0.000 2.535 216 D HA 0.073 4.713 4.640 0.001 0.000 0.229 216 D C 0.022 175.907 176.300 -0.691 0.000 1.238 216 D CA -0.018 53.649 54.000 -0.555 0.000 0.824 216 D CB 0.140 40.764 40.800 -0.293 0.000 1.045 216 D HN 0.373 nan 8.370 nan 0.000 0.500 220 c N 0.268 118.803 118.600 -0.109 0.000 4.882 220 c HA -0.118 4.452 4.570 0.001 0.000 0.300 220 c C 0.474 174.549 174.090 -0.026 0.000 1.954 220 c CA 2.031 58.320 56.329 -0.065 0.000 2.033 220 c CB -1.936 40.537 42.510 -0.061 0.000 2.432 220 c HN 0.940 nan 8.230 nan 0.000 0.582 221 Q N -0.864 118.939 119.800 0.005 0.000 2.616 221 Q HA 0.281 4.622 4.340 0.001 0.000 0.254 221 Q C -2.835 173.154 176.000 -0.018 0.000 0.975 221 Q CA -0.910 54.896 55.803 0.004 0.000 0.976 221 Q CB 1.848 30.604 28.738 0.030 0.000 1.594 221 Q HN 0.238 nan 8.270 nan 0.000 0.425 222 P HA 0.053 nan 4.420 nan 0.000 0.267 222 P C -0.774 176.479 177.300 -0.078 0.000 1.205 222 P CA 0.847 63.922 63.100 -0.042 0.000 0.765 222 P CB 0.309 31.992 31.700 -0.028 0.000 0.828 223 N N 0.975 119.608 118.700 -0.112 0.000 2.948 223 N HA -0.140 4.601 4.740 0.001 0.000 0.239 223 N C -0.337 174.932 175.510 -0.401 0.000 0.954 223 N CA 0.369 53.305 53.050 -0.190 0.000 0.941 223 N CB -0.600 37.804 38.487 -0.138 0.000 1.101 223 N HN 0.486 nan 8.380 nan 0.000 0.579 224 R N -0.177 120.120 120.500 -0.339 0.000 2.653 224 R HA 0.269 4.609 4.340 0.001 0.000 0.269 224 R C -2.760 173.491 176.300 -0.081 0.000 1.603 224 R CA -1.103 54.711 56.100 -0.476 0.000 1.671 224 R CB 0.695 30.933 30.300 -0.103 0.000 1.300 224 R HN 0.198 nan 8.270 nan 0.000 0.668 225 P HA 0.063 nan 4.420 nan 0.000 0.272 225 P C 0.515 178.004 177.300 0.314 0.000 1.223 225 P CA -0.022 63.152 63.100 0.124 0.000 0.784 225 P CB 0.929 32.687 31.700 0.097 0.000 0.923 226 G N 2.124 111.080 108.800 0.259 0.000 2.474 226 G HA2 0.260 4.220 3.960 0.001 0.000 0.233 226 G HA3 0.260 4.220 3.960 0.001 0.000 0.233 226 G C -0.135 174.974 174.900 0.349 0.000 1.278 226 G CA -0.429 44.818 45.100 0.246 0.000 0.861 226 G HN 0.453 nan 8.290 nan 0.000 0.567 227 I N 1.075 121.799 120.570 0.256 0.000 2.404 227 I HA 0.359 4.529 4.170 0.001 0.000 0.293 227 I C -0.916 175.226 176.117 0.041 0.000 0.992 227 I CA -0.683 60.761 61.300 0.242 0.000 1.149 227 I CB 1.762 39.862 38.000 0.167 0.000 1.315 227 I HN 0.342 nan 8.210 nan 0.000 0.446 228 Y N 2.547 122.889 120.300 0.072 0.000 2.562 228 Y HA 0.406 4.956 4.550 0.001 0.000 0.343 228 Y C 0.427 176.348 175.900 0.035 0.000 1.025 228 Y CA -1.110 57.016 58.100 0.043 0.000 1.082 228 Y CB 1.775 40.239 38.460 0.007 0.000 1.264 228 Y HN 0.348 nan 8.280 nan 0.000 0.478 229 T N 2.165 116.824 114.554 0.176 0.000 2.832 229 T HA 0.240 4.591 4.350 0.001 0.000 0.296 229 T C 0.115 174.916 174.700 0.168 0.000 0.968 229 T CA -0.642 61.535 62.100 0.128 0.000 1.107 229 T CB 0.137 69.040 68.868 0.058 0.000 0.916 229 T HN 0.377 nan 8.240 nan 0.000 0.517 230 R N 3.374 123.979 120.500 0.176 0.000 2.357 230 R HA 0.147 4.487 4.340 0.001 0.000 0.330 230 R C 1.227 177.681 176.300 0.256 0.000 1.102 230 R CA -0.157 56.055 56.100 0.187 0.000 0.974 230 R CB -0.332 30.080 30.300 0.186 0.000 1.002 230 R HN 0.527 nan 8.270 nan 0.000 0.463 231 V N 2.844 122.878 119.914 0.200 0.000 2.324 231 V HA -0.340 3.781 4.120 0.001 0.000 0.250 231 V C 2.396 178.636 176.094 0.244 0.000 1.060 231 V CA 2.407 64.841 62.300 0.224 0.000 1.042 231 V CB -0.883 31.021 31.823 0.137 0.000 0.650 231 V HN 0.973 nan 8.190 nan 0.000 0.450 232 T N -1.756 112.932 114.554 0.223 0.000 2.699 232 T HA -0.380 3.971 4.350 0.001 0.000 0.268 232 T C 1.841 176.623 174.700 0.136 0.000 1.036 232 T CA 2.230 64.438 62.100 0.180 0.000 1.147 232 T CB -0.788 68.189 68.868 0.181 0.000 0.862 232 T HN 0.466 nan 8.240 nan 0.000 0.446 233 Y N 1.529 121.825 120.300 -0.007 0.000 2.256 233 Y HA -0.091 4.460 4.550 0.001 0.000 0.288 233 Y C 1.373 177.056 175.900 -0.362 0.000 1.155 233 Y CA 0.937 58.904 58.100 -0.222 0.000 1.203 233 Y CB -0.333 37.913 38.460 -0.357 0.000 0.980 233 Y HN 0.334 nan 8.280 nan 0.000 0.530 234 Y N -1.118 119.386 120.300 0.339 0.000 2.607 234 Y HA 0.155 4.706 4.550 0.001 0.000 0.266 234 Y C 1.573 177.631 175.900 0.262 0.000 1.178 234 Y CA -0.346 57.963 58.100 0.348 0.000 1.226 234 Y CB -0.302 38.375 38.460 0.362 0.000 1.144 234 Y HN 0.027 nan 8.280 nan 0.000 0.528 235 L N -0.320 121.015 121.223 0.187 0.000 2.043 235 L HA -0.280 4.060 4.340 0.001 0.000 0.212 235 L C 1.815 178.676 176.870 -0.015 0.000 1.075 235 L CA 1.491 56.317 54.840 -0.024 0.000 0.752 235 L CB -0.217 41.842 42.059 -0.000 0.000 0.891 235 L HN 0.247 nan 8.230 nan 0.000 0.432 236 D N -0.999 119.492 120.400 0.151 0.000 2.097 236 D HA -0.245 4.396 4.640 0.001 0.000 0.195 236 D C 1.695 178.149 176.300 0.257 0.000 0.989 236 D CA 1.304 55.424 54.000 0.201 0.000 0.827 236 D CB -0.267 40.630 40.800 0.162 0.000 0.966 236 D HN 0.437 nan 8.370 nan 0.000 0.456 237 W N 1.821 123.229 121.300 0.181 0.000 2.354 237 W HA -0.113 4.548 4.660 0.001 0.000 0.315 237 W C 2.195 178.860 176.519 0.243 0.000 1.206 237 W CA 1.124 58.604 57.345 0.225 0.000 1.290 237 W CB -0.590 29.089 29.460 0.365 0.000 1.152 237 W HN -0.139 nan 8.180 nan 0.000 0.489 238 I N -0.104 120.554 120.570 0.147 0.000 2.118 238 I HA -0.417 3.754 4.170 0.001 0.000 0.241 238 I C 2.496 178.495 176.117 -0.197 0.000 1.070 238 I CA 1.769 62.970 61.300 -0.165 0.000 1.327 238 I CB -0.991 36.960 38.000 -0.082 0.000 1.034 238 I HN 0.035 nan 8.210 nan 0.000 0.405 239 H N -0.572 118.469 119.070 -0.049 0.000 2.489 239 H HA -0.191 4.365 4.556 0.001 0.000 0.293 239 H C 2.008 177.221 175.328 -0.191 0.000 1.066 239 H CA 1.199 57.187 56.048 -0.101 0.000 1.305 239 H CB -0.672 29.072 29.762 -0.030 0.000 1.386 239 H HN 0.432 nan 8.280 nan 0.000 0.551 240 H N -0.766 118.176 119.070 -0.214 0.000 2.563 240 H HA -0.092 4.464 4.556 0.001 0.000 0.272 240 H C 0.523 175.394 175.328 -0.760 0.000 1.005 240 H CA 0.888 56.669 56.048 -0.445 0.000 1.171 240 H CB 0.290 29.747 29.762 -0.509 0.000 1.351 240 H HN 0.329 nan 8.280 nan 0.000 0.602 241 Y N -1.325 118.713 120.300 -0.436 0.000 2.723 241 Y HA 0.164 4.714 4.550 0.001 0.000 0.272 241 Y C 0.778 176.089 175.900 -0.981 0.000 1.142 241 Y CA -0.055 57.634 58.100 -0.685 0.000 1.217 241 Y CB 0.890 38.827 38.460 -0.871 0.000 1.391 241 Y HN -0.156 nan 8.280 nan 0.000 0.479 242 V N 5.000 124.470 119.914 -0.741 0.000 2.333 242 V HA 0.295 4.415 4.120 0.001 0.000 0.274 242 V C -2.168 173.774 176.094 -0.254 0.000 1.028 242 V CA -2.129 59.694 62.300 -0.795 0.000 0.851 242 V CB 0.622 32.044 31.823 -0.669 0.000 1.000 242 V HN 0.000 nan 8.190 nan 0.000 0.456 243 P HA 0.095 nan 4.420 nan 0.000 0.269 243 P C 0.041 177.395 177.300 0.091 0.000 1.215 243 P CA -0.098 62.998 63.100 -0.007 0.000 0.780 243 P CB 0.815 32.542 31.700 0.045 0.000 0.898 244 K N 0.000 120.405 120.400 0.009 0.000 2.780 244 K HA 0.000 4.320 4.320 0.001 0.000 0.191 244 K CA 0.000 56.291 56.287 0.007 0.000 0.838 244 K CB 0.000 32.520 32.500 0.033 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543