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 1q67_1_B DATA FIRST_RESID 17 DATA SEQUENCE FYRKALNFNV IGRYDPKIKQ LLFHTPHASL YKWDFKKDEW NKLEYQGVLA DATA SEQUENCE IYLRDVSQNT NLLPXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXKD IYNYGLIILN RINPDNFSMG IVPNSVVNKR DATA SEQUENCE KVFNAEEDTL NPLECMGVEV KDELVIIKNL KHEVYGIWIH TVSDRQNIYE DATA SEQUENCE LIKYLLENEP KDSFA 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 17 F HA 0.000 nan 4.527 nan 0.000 0.279 17 F C 0.000 175.485 175.800 -0.525 0.000 0.967 17 F CA 0.000 57.790 58.000 -0.350 0.000 1.383 17 F CB 0.000 38.905 39.000 -0.158 0.000 1.145 18 Y N 4.199 123.944 120.300 -0.924 0.000 2.457 18 Y HA 0.608 5.158 4.550 -0.000 0.000 0.343 18 Y C -0.135 175.211 175.900 -0.923 0.000 0.994 18 Y CA -1.207 56.477 58.100 -0.695 0.000 1.031 18 Y CB 1.614 39.878 38.460 -0.326 0.000 1.246 18 Y HN 0.355 nan 8.280 nan 0.000 0.449 19 R N 2.636 122.903 120.500 -0.389 0.000 2.537 19 R HA 0.220 4.560 4.340 -0.000 0.000 0.280 19 R C 0.057 176.278 176.300 -0.131 0.000 1.058 19 R CA 0.071 56.029 56.100 -0.237 0.000 1.057 19 R CB 0.715 30.975 30.300 -0.068 0.000 0.973 19 R HN 0.867 nan 8.270 nan 0.000 0.438 20 K N 0.446 120.800 120.400 -0.077 0.000 2.585 20 K HA 0.171 4.491 4.320 -0.000 0.000 0.210 20 K C 0.242 176.835 176.600 -0.012 0.000 1.504 20 K CA 0.025 56.286 56.287 -0.043 0.000 1.029 20 K CB 1.024 33.504 32.500 -0.033 0.000 1.332 20 K HN 0.608 nan 8.250 nan 0.000 0.569 21 A N 1.911 124.741 122.820 0.018 0.000 2.445 21 A HA 0.443 4.763 4.320 -0.000 0.000 0.242 21 A C -0.274 177.323 177.584 0.021 0.000 1.075 21 A CA 0.147 52.202 52.037 0.031 0.000 0.777 21 A CB 0.175 19.210 19.000 0.059 0.000 1.013 21 A HN 0.190 nan 8.150 nan 0.000 0.493 22 L N 1.234 122.472 121.223 0.025 0.000 2.354 22 L HA 0.355 4.695 4.340 -0.000 0.000 0.264 22 L C 0.333 177.250 176.870 0.079 0.000 1.008 22 L CA -0.525 54.337 54.840 0.036 0.000 0.819 22 L CB 2.037 44.098 42.059 0.004 0.000 1.339 22 L HN 0.856 nan 8.230 nan 0.000 0.420 23 N N 1.676 120.426 118.700 0.083 0.000 2.402 23 N HA 0.362 5.102 4.740 -0.000 0.000 0.252 23 N C -1.542 174.070 175.510 0.171 0.000 1.118 23 N CA -0.126 52.971 53.050 0.078 0.000 0.945 23 N CB 0.469 38.981 38.487 0.043 0.000 1.147 23 N HN 0.300 nan 8.380 nan 0.000 0.495 24 F N 2.701 122.628 119.950 -0.038 0.000 2.631 24 F HA 0.267 4.794 4.527 -0.000 0.000 0.308 24 F C -0.617 175.156 175.800 -0.044 0.000 1.097 24 F CA -1.160 56.819 58.000 -0.035 0.000 0.952 24 F CB 1.193 40.178 39.000 -0.026 0.000 1.307 24 F HN 0.237 nan 8.300 nan 0.000 0.450 25 N N 3.683 121.874 118.700 -0.848 0.000 3.050 25 N HA 0.070 4.810 4.740 -0.000 0.000 0.289 25 N C 0.672 175.930 175.510 -0.420 0.000 1.209 25 N CA 0.275 52.992 53.050 -0.555 0.000 1.154 25 N CB 0.490 38.657 38.487 -0.534 0.000 1.444 25 N HN 0.597 nan 8.380 nan 0.000 0.529 26 V N 3.670 123.584 119.914 0.000 0.000 2.548 26 V HA -0.102 4.018 4.120 -0.000 0.000 0.249 26 V C 1.820 178.002 176.094 0.146 0.000 1.055 26 V CA 1.391 63.826 62.300 0.225 0.000 1.065 26 V CB -0.326 31.681 31.823 0.307 0.000 0.681 26 V HN 0.615 nan 8.190 nan 0.000 0.462 27 I N 1.008 121.596 120.570 0.030 0.000 2.226 27 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 27 I C 2.627 178.709 176.117 -0.058 0.000 1.100 27 I CA 1.641 62.936 61.300 -0.008 0.000 1.374 27 I CB -1.075 36.751 38.000 -0.290 0.000 1.057 27 I HN 0.438 nan 8.210 nan 0.000 0.413 28 G N 0.685 109.394 108.800 -0.151 0.000 2.499 28 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.221 28 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.221 28 G C 1.764 176.572 174.900 -0.152 0.000 1.109 28 G CA 0.470 45.477 45.100 -0.156 0.000 0.749 28 G HN 0.363 nan 8.290 nan 0.000 0.568 29 R N -1.309 119.061 120.500 -0.218 0.000 2.275 29 R HA 0.108 4.448 4.340 -0.000 0.000 0.199 29 R C 1.449 177.421 176.300 -0.546 0.000 0.989 29 R CA 0.554 56.425 56.100 -0.381 0.000 1.016 29 R CB -0.009 30.007 30.300 -0.472 0.000 0.918 29 R HN 0.573 nan 8.270 nan 0.000 0.473 30 Y N -1.117 119.172 120.300 -0.019 0.000 2.558 30 Y HA 0.160 4.710 4.550 -0.000 0.000 0.273 30 Y C 0.419 176.305 175.900 -0.023 0.000 1.100 30 Y CA -0.353 57.738 58.100 -0.015 0.000 1.276 30 Y CB 0.715 39.169 38.460 -0.011 0.000 1.196 30 Y HN -0.157 nan 8.280 nan 0.000 0.527 31 D N 0.005 120.453 120.400 0.079 0.000 2.375 31 D HA 0.258 4.898 4.640 -0.000 0.000 0.259 31 D C -2.441 173.860 176.300 0.002 0.000 1.235 31 D CA -2.483 51.550 54.000 0.054 0.000 0.924 31 D CB 1.508 42.377 40.800 0.115 0.000 1.143 31 D HN -0.104 nan 8.370 nan 0.000 0.529 32 P HA -0.121 nan 4.420 nan 0.000 0.220 32 P C 0.948 178.247 177.300 -0.001 0.000 1.144 32 P CA 0.887 63.973 63.100 -0.022 0.000 0.800 32 P CB 0.459 32.148 31.700 -0.018 0.000 0.772 33 K N -0.639 119.784 120.400 0.038 0.000 2.288 33 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 33 K C 0.983 177.643 176.600 0.100 0.000 1.048 33 K CA -0.065 56.262 56.287 0.067 0.000 0.956 33 K CB -0.951 31.603 32.500 0.090 0.000 0.746 33 K HN 0.196 nan 8.250 nan 0.000 0.461 34 I N 1.282 121.908 120.570 0.092 0.000 2.906 34 I HA -0.265 3.905 4.170 -0.000 0.000 0.302 34 I C 1.098 177.259 176.117 0.074 0.000 1.220 34 I CA 0.895 62.258 61.300 0.105 0.000 1.441 34 I CB 0.516 38.394 38.000 -0.203 0.000 1.336 34 I HN 0.169 nan 8.210 nan 0.000 0.565 35 K N 5.616 126.096 120.400 0.134 0.000 2.462 35 K HA 0.202 4.522 4.320 -0.000 0.000 0.201 35 K C 0.118 176.778 176.600 0.099 0.000 1.268 35 K CA -0.116 56.226 56.287 0.092 0.000 0.933 35 K CB 0.445 33.004 32.500 0.098 0.000 1.162 35 K HN 0.766 nan 8.250 nan 0.000 0.527 36 Q N 1.420 121.314 119.800 0.156 0.000 2.281 36 Q HA 0.224 4.564 4.340 -0.000 0.000 0.263 36 Q C -1.996 174.128 176.000 0.207 0.000 0.989 36 Q CA -0.694 55.203 55.803 0.156 0.000 0.852 36 Q CB 1.685 30.527 28.738 0.173 0.000 1.337 36 Q HN 0.159 nan 8.270 nan 0.000 0.418 37 L N 5.036 126.355 121.223 0.161 0.000 2.367 37 L HA 0.254 4.594 4.340 -0.000 0.000 0.275 37 L C -0.517 176.480 176.870 0.212 0.000 1.129 37 L CA 0.627 55.584 54.840 0.195 0.000 0.839 37 L CB 0.636 42.760 42.059 0.109 0.000 1.133 37 L HN 0.934 nan 8.230 nan 0.000 0.453 38 L N 5.197 126.568 121.223 0.247 0.000 2.537 38 L HA 0.362 4.702 4.340 -0.000 0.000 0.224 38 L C -0.276 176.758 176.870 0.272 0.000 1.065 38 L CA -0.042 54.921 54.840 0.206 0.000 0.860 38 L CB 0.162 42.301 42.059 0.134 0.000 1.086 38 L HN 0.587 nan 8.230 nan 0.000 0.482 39 F N 1.029 121.050 119.950 0.119 0.000 2.672 39 F HA 0.429 4.956 4.527 -0.000 0.000 0.311 39 F C -1.448 174.442 175.800 0.150 0.000 1.113 39 F CA -0.798 57.242 58.000 0.068 0.000 0.996 39 F CB 1.302 40.304 39.000 0.002 0.000 1.286 39 F HN -0.001 nan 8.300 nan 0.000 0.441 40 H N 1.932 120.431 119.070 -0.951 0.000 3.038 40 H HA 0.572 5.127 4.556 -0.000 0.000 0.362 40 H C -2.051 172.759 175.328 -0.863 0.000 1.167 40 H CA -0.790 54.878 56.048 -0.634 0.000 1.197 40 H CB 1.824 31.434 29.762 -0.253 0.000 1.840 40 H HN 0.717 nan 8.280 nan 0.000 0.540 41 T N 2.210 116.513 114.554 -0.419 0.000 2.912 41 T HA 0.320 4.670 4.350 -0.000 0.000 0.299 41 T C -2.060 172.562 174.700 -0.130 0.000 1.052 41 T CA -1.712 60.212 62.100 -0.292 0.000 0.996 41 T CB 1.686 70.493 68.868 -0.102 0.000 1.070 41 T HN 0.403 nan 8.240 nan 0.000 0.465 42 P HA -0.008 nan 4.420 nan 0.000 0.215 42 P C -0.169 176.749 177.300 -0.636 0.000 1.157 42 P CA 1.217 64.049 63.100 -0.446 0.000 0.868 42 P CB 0.104 31.448 31.700 -0.593 0.000 0.788 43 H N -1.132 117.981 119.070 0.071 0.000 2.823 43 H HA 0.697 5.253 4.556 -0.000 0.000 0.332 43 H C -0.685 174.708 175.328 0.109 0.000 0.980 43 H CA -1.020 55.090 56.048 0.104 0.000 1.286 43 H CB 1.843 31.671 29.762 0.110 0.000 1.541 43 H HN -0.005 nan 8.280 nan 0.000 0.521 44 A N 2.266 125.231 122.820 0.242 0.000 2.455 44 A HA 0.535 4.855 4.320 -0.000 0.000 0.300 44 A C -0.725 177.023 177.584 0.274 0.000 1.040 44 A CA -0.692 51.476 52.037 0.219 0.000 0.697 44 A CB 2.098 21.188 19.000 0.149 0.000 1.265 44 A HN 0.504 nan 8.150 nan 0.000 0.407 45 S N 1.023 116.938 115.700 0.358 0.000 2.482 45 S HA 0.663 5.133 4.470 -0.000 0.000 0.303 45 S C -1.126 173.590 174.600 0.194 0.000 1.091 45 S CA -0.449 57.908 58.200 0.260 0.000 1.057 45 S CB 0.852 64.239 63.200 0.312 0.000 1.031 45 S HN 1.034 nan 8.310 nan 0.000 0.485 46 L N 5.442 126.675 121.223 0.017 0.000 2.289 46 L HA 0.667 5.007 4.340 -0.000 0.000 0.285 46 L C -1.702 175.096 176.870 -0.120 0.000 1.049 46 L CA -0.075 54.760 54.840 -0.008 0.000 0.804 46 L CB 0.630 42.607 42.059 -0.138 0.000 1.195 46 L HN 0.725 nan 8.230 nan 0.000 0.428 47 Y N 3.231 123.583 120.300 0.087 0.000 2.576 47 Y HA 0.598 5.148 4.550 -0.000 0.000 0.346 47 Y C -0.424 175.675 175.900 0.333 0.000 1.018 47 Y CA -0.914 57.287 58.100 0.168 0.000 1.050 47 Y CB 1.811 40.312 38.460 0.068 0.000 1.280 47 Y HN 0.452 nan 8.280 nan 0.000 0.474 48 K N 1.773 122.486 120.400 0.521 0.000 2.378 48 K HA 0.216 4.536 4.320 -0.000 0.000 0.252 48 K C -1.524 175.270 176.600 0.322 0.000 0.931 48 K CA -0.697 55.772 56.287 0.303 0.000 0.794 48 K CB 1.534 34.053 32.500 0.032 0.000 1.181 48 K HN 0.813 nan 8.250 nan 0.000 0.425 49 W N 4.972 126.206 121.300 -0.109 0.000 2.311 49 W HA 0.129 4.789 4.660 -0.000 0.000 0.310 49 W C -0.754 175.475 176.519 -0.484 0.000 1.274 49 W CA 0.108 57.088 57.345 -0.608 0.000 1.215 49 W CB 0.995 29.810 29.460 -1.076 0.000 1.227 49 W HN 0.668 nan 8.180 nan 0.000 0.523 50 D N 5.140 124.854 120.400 -1.142 0.000 2.412 50 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 50 D C 0.551 176.269 176.300 -0.970 0.000 1.093 50 D CA -0.411 53.137 54.000 -0.753 0.000 0.850 50 D CB 0.246 40.748 40.800 -0.498 0.000 1.046 50 D HN 0.237 nan 8.370 nan 0.000 0.507 51 F N 2.416 122.147 119.950 -0.364 0.000 2.234 51 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 51 F C 2.214 177.932 175.800 -0.136 0.000 1.087 51 F CA 0.821 58.749 58.000 -0.119 0.000 1.340 51 F CB -0.032 38.996 39.000 0.047 0.000 1.031 51 F HN 0.338 nan 8.300 nan 0.000 0.500 52 K N -0.089 120.320 120.400 0.014 0.000 2.002 52 K HA -0.151 4.168 4.320 -0.000 0.000 0.209 52 K C 1.789 178.337 176.600 -0.087 0.000 1.048 52 K CA 1.143 57.418 56.287 -0.020 0.000 0.930 52 K CB -0.164 32.319 32.500 -0.029 0.000 0.714 52 K HN -0.053 nan 8.250 nan 0.000 0.438 53 K N 1.176 121.463 120.400 -0.188 0.000 2.374 53 K HA -0.004 4.316 4.320 -0.000 0.000 0.196 53 K C -0.838 175.576 176.600 -0.310 0.000 1.023 53 K CA 0.279 56.442 56.287 -0.207 0.000 1.103 53 K CB 0.051 32.433 32.500 -0.197 0.000 0.848 53 K HN 0.120 nan 8.250 nan 0.000 0.528 54 D N 2.393 122.514 120.400 -0.466 0.000 2.803 54 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 54 D C -0.478 175.278 176.300 -0.907 0.000 1.182 54 D CA 1.275 54.913 54.000 -0.603 0.000 0.726 54 D CB -0.558 40.206 40.800 -0.059 0.000 0.987 54 D HN 0.578 nan 8.370 nan 0.000 0.412 55 E N -1.289 118.011 120.200 -1.501 0.000 2.423 55 E HA 0.483 4.833 4.350 -0.000 0.000 0.280 55 E C -1.119 174.914 176.600 -0.946 0.000 1.030 55 E CA -1.166 54.673 56.400 -0.936 0.000 0.812 55 E CB 0.627 30.100 29.700 -0.379 0.000 1.313 55 E HN 0.122 nan 8.360 nan 0.000 0.456 56 W N 1.349 122.519 121.300 -0.217 0.000 2.338 56 W HA 0.384 5.044 4.660 -0.000 0.000 0.307 56 W C -0.065 176.479 176.519 0.041 0.000 1.167 56 W CA -0.478 56.868 57.345 0.002 0.000 1.208 56 W CB 1.085 30.596 29.460 0.085 0.000 1.228 56 W HN 0.277 nan 8.180 nan 0.000 0.499 57 N N 3.403 122.290 118.700 0.311 0.000 2.419 57 N HA 0.131 4.871 4.740 -0.000 0.000 0.277 57 N C -0.407 175.273 175.510 0.283 0.000 1.006 57 N CA -0.731 52.444 53.050 0.208 0.000 0.923 57 N CB 1.503 40.035 38.487 0.075 0.000 1.140 57 N HN 0.183 nan 8.380 nan 0.000 0.488 58 K N 2.695 123.197 120.400 0.170 0.000 2.379 58 K HA 0.278 4.598 4.320 -0.000 0.000 0.284 58 K C -0.612 175.927 176.600 -0.102 0.000 1.044 58 K CA 0.016 56.224 56.287 -0.132 0.000 0.974 58 K CB 0.184 32.578 32.500 -0.176 0.000 0.962 58 K HN 0.446 nan 8.250 nan 0.000 0.474 59 L N 3.485 124.626 121.223 -0.136 0.000 2.352 59 L HA 0.339 4.679 4.340 -0.000 0.000 0.269 59 L C 0.680 177.483 176.870 -0.112 0.000 1.034 59 L CA -0.717 54.115 54.840 -0.013 0.000 0.806 59 L CB 1.383 43.538 42.059 0.161 0.000 1.244 59 L HN 0.688 nan 8.230 nan 0.000 0.447 60 E N 1.363 121.434 120.200 -0.216 0.000 2.528 60 E HA 0.064 4.414 4.350 -0.000 0.000 0.237 60 E C -1.487 174.720 176.600 -0.655 0.000 1.408 60 E CA 0.202 56.357 56.400 -0.408 0.000 1.571 60 E CB -0.270 29.171 29.700 -0.432 0.000 1.395 60 E HN 0.281 nan 8.360 nan 0.000 0.438 61 Y N 0.046 120.317 120.300 -0.048 0.000 2.386 61 Y HA 0.312 4.862 4.550 -0.000 0.000 0.334 61 Y C -0.315 175.571 175.900 -0.023 0.000 1.002 61 Y CA -1.199 56.892 58.100 -0.015 0.000 1.068 61 Y CB 1.781 40.242 38.460 0.002 0.000 1.203 61 Y HN -0.029 nan 8.280 nan 0.000 0.443 62 Q N 1.367 121.260 119.800 0.155 0.000 2.386 62 Q HA 0.807 5.147 4.340 -0.000 0.000 0.274 62 Q C -0.260 175.833 176.000 0.155 0.000 1.011 62 Q CA -0.605 55.284 55.803 0.142 0.000 0.867 62 Q CB 2.592 31.391 28.738 0.101 0.000 1.409 62 Q HN 0.929 nan 8.270 nan 0.000 0.395 63 G N -0.755 108.150 108.800 0.174 0.000 2.403 63 G HA2 0.206 4.166 3.960 -0.000 0.000 0.223 63 G HA3 0.206 4.166 3.960 -0.000 0.000 0.223 63 G C -1.543 173.424 174.900 0.112 0.000 1.287 63 G CA -0.391 44.800 45.100 0.152 0.000 0.982 63 G HN 0.540 nan 8.290 nan 0.000 0.471 64 V N 1.150 121.107 119.914 0.071 0.000 2.572 64 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 64 V C 0.243 176.391 176.094 0.089 0.000 1.039 64 V CA -0.008 62.317 62.300 0.042 0.000 1.055 64 V CB 0.997 32.835 31.823 0.025 0.000 0.969 64 V HN 0.853 nan 8.190 nan 0.000 0.482 65 L N 5.804 127.089 121.223 0.103 0.000 2.313 65 L HA 0.891 5.231 4.340 -0.000 0.000 0.283 65 L C -0.040 176.951 176.870 0.200 0.000 1.013 65 L CA -0.073 54.866 54.840 0.165 0.000 0.816 65 L CB 1.152 43.326 42.059 0.193 0.000 1.236 65 L HN 0.747 nan 8.230 nan 0.000 0.419 66 A N 5.748 128.716 122.820 0.247 0.000 2.435 66 A HA 0.849 5.169 4.320 -0.000 0.000 0.304 66 A C -1.215 176.604 177.584 0.391 0.000 1.064 66 A CA -0.514 51.709 52.037 0.310 0.000 0.727 66 A CB 1.168 20.314 19.000 0.243 0.000 1.284 66 A HN 0.675 nan 8.150 nan 0.000 0.415 67 I N 2.013 122.832 120.570 0.414 0.000 2.436 67 I HA 0.545 4.715 4.170 -0.000 0.000 0.289 67 I C -1.047 175.257 176.117 0.312 0.000 1.010 67 I CA -0.601 60.857 61.300 0.264 0.000 1.098 67 I CB 1.713 39.813 38.000 0.166 0.000 1.266 67 I HN 0.801 nan 8.210 nan 0.000 0.434 68 Y N 4.284 124.679 120.300 0.158 0.000 2.615 68 Y HA 0.694 5.244 4.550 -0.000 0.000 0.341 68 Y C -1.395 174.634 175.900 0.216 0.000 1.089 68 Y CA -1.388 56.806 58.100 0.157 0.000 1.049 68 Y CB 1.232 39.765 38.460 0.122 0.000 1.296 68 Y HN 0.405 nan 8.280 nan 0.000 0.470 69 L N 3.402 124.831 121.223 0.344 0.000 2.326 69 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 69 L C -0.530 176.509 176.870 0.282 0.000 1.092 69 L CA -0.459 54.583 54.840 0.336 0.000 0.810 69 L CB 0.712 42.959 42.059 0.313 0.000 1.153 69 L HN 0.816 nan 8.230 nan 0.000 0.439 70 R N 2.711 123.301 120.500 0.150 0.000 2.668 70 R HA 0.283 4.623 4.340 -0.000 0.000 0.279 70 R C -1.076 175.262 176.300 0.064 0.000 0.976 70 R CA -0.897 55.284 56.100 0.136 0.000 0.978 70 R CB 1.182 31.537 30.300 0.092 0.000 1.133 70 R HN 0.519 nan 8.270 nan 0.000 0.484 71 D N 2.671 123.112 120.400 0.069 0.000 2.441 71 D HA 0.095 4.735 4.640 -0.000 0.000 0.221 71 D C 0.318 176.631 176.300 0.022 0.000 1.156 71 D CA -0.153 53.870 54.000 0.039 0.000 0.896 71 D CB 1.243 42.067 40.800 0.040 0.000 1.028 71 D HN 0.400 nan 8.370 nan 0.000 0.509 72 V N 1.566 121.480 119.914 -0.000 0.000 3.085 72 V HA 0.263 4.383 4.120 -0.000 0.000 0.345 72 V C 0.798 176.885 176.094 -0.011 0.000 1.397 72 V CA -0.735 61.562 62.300 -0.005 0.000 1.165 72 V CB -0.016 31.794 31.823 -0.022 0.000 1.153 72 V HN 0.326 nan 8.190 nan 0.000 0.495 73 S N 0.875 116.572 115.700 -0.005 0.000 2.572 73 S HA 0.191 4.661 4.470 -0.000 0.000 0.279 73 S C 1.003 175.601 174.600 -0.003 0.000 1.341 73 S CA -0.036 58.161 58.200 -0.005 0.000 1.043 73 S CB 1.096 64.298 63.200 0.002 0.000 0.887 73 S HN 0.610 nan 8.310 nan 0.000 0.516 74 Q N 1.892 121.688 119.800 -0.006 0.000 2.396 74 Q HA 0.139 4.479 4.340 -0.000 0.000 0.209 74 Q C 0.166 176.165 176.000 -0.003 0.000 0.906 74 Q CA 0.101 55.901 55.803 -0.005 0.000 0.927 74 Q CB -0.203 28.529 28.738 -0.009 0.000 1.069 74 Q HN 0.596 nan 8.270 nan 0.000 0.523 75 N N 2.031 120.730 118.700 -0.002 0.000 3.193 75 N HA 0.028 4.768 4.740 -0.000 0.000 0.312 75 N C -1.022 174.488 175.510 0.001 0.000 1.261 75 N CA 0.478 53.528 53.050 -0.001 0.000 1.208 75 N CB 0.102 38.590 38.487 -0.000 0.000 1.471 75 N HN 0.001 nan 8.380 nan 0.000 0.548 76 T N -0.092 114.462 114.554 0.001 0.000 2.932 76 T HA 0.265 4.615 4.350 -0.000 0.000 0.318 76 T C 0.670 175.370 174.700 0.001 0.000 1.265 76 T CA -0.694 61.407 62.100 0.001 0.000 1.036 76 T CB 1.245 70.114 68.868 0.003 0.000 1.209 76 T HN 0.171 nan 8.240 nan 0.000 0.484 77 N N 1.166 119.866 118.700 0.000 0.000 2.398 77 N HA 0.115 4.855 4.740 -0.000 0.000 0.188 77 N C 1.163 176.673 175.510 0.000 0.000 1.122 77 N CA 0.177 53.227 53.050 0.000 0.000 0.866 77 N CB 0.228 38.715 38.487 -0.000 0.000 0.970 77 N HN 0.489 nan 8.380 nan 0.000 0.462 78 L N 0.390 121.614 121.223 0.001 0.000 2.599 78 L HA 0.185 4.525 4.340 -0.000 0.000 0.230 78 L C 0.261 177.132 176.870 0.002 0.000 1.141 78 L CA 0.269 55.109 54.840 0.001 0.000 0.877 78 L CB 0.030 42.089 42.059 0.001 0.000 1.009 78 L HN -0.024 nan 8.230 nan 0.000 0.447 79 L N 0.447 121.672 121.223 0.002 0.000 2.296 79 L HA 0.386 4.726 4.340 -0.000 0.000 0.286 79 L C -1.545 175.326 176.870 0.002 0.000 1.023 79 L CA -1.776 53.066 54.840 0.003 0.000 0.812 79 L CB 1.032 43.092 42.059 0.003 0.000 1.223 79 L HN -0.035 nan 8.230 nan 0.000 0.421 136 D N 3.748 124.159 120.400 0.019 0.000 2.249 136 D HA 0.232 4.872 4.640 -0.000 0.000 0.246 136 D C 1.116 177.413 176.300 -0.005 0.000 1.114 136 D CA -0.571 53.462 54.000 0.054 0.000 0.854 136 D CB 0.870 41.718 40.800 0.079 0.000 1.132 136 D HN 0.574 nan 8.370 nan 0.000 0.461 137 I N 0.462 120.990 120.570 -0.070 0.000 3.728 137 I HA 0.179 4.349 4.170 -0.000 0.000 0.307 137 I C -0.227 175.679 176.117 -0.351 0.000 1.276 137 I CA -0.268 60.889 61.300 -0.238 0.000 1.285 137 I CB -0.178 37.621 38.000 -0.335 0.000 1.038 137 I HN 0.155 nan 8.210 nan 0.000 0.445 138 Y N 3.264 123.510 120.300 -0.091 0.000 2.636 138 Y HA 0.300 4.850 4.550 -0.000 0.000 0.341 138 Y C 1.266 177.042 175.900 -0.206 0.000 1.169 138 Y CA -0.425 57.603 58.100 -0.120 0.000 1.498 138 Y CB -0.619 37.795 38.460 -0.076 0.000 1.362 138 Y HN 0.128 nan 8.280 nan 0.000 0.494 139 N N 1.690 120.210 118.700 -0.301 0.000 2.309 139 N HA -0.152 4.588 4.740 -0.000 0.000 0.182 139 N C -0.518 174.545 175.510 -0.744 0.000 1.018 139 N CA 1.239 53.913 53.050 -0.626 0.000 0.876 139 N CB 0.100 37.949 38.487 -1.064 0.000 0.972 139 N HN 0.485 nan 8.380 nan 0.000 0.434 140 Y N -1.212 119.073 120.300 -0.026 0.000 2.605 140 Y HA 0.647 5.197 4.550 -0.000 0.000 0.343 140 Y C 0.567 176.323 175.900 -0.239 0.000 1.036 140 Y CA -1.342 56.676 58.100 -0.136 0.000 1.065 140 Y CB 1.963 40.360 38.460 -0.104 0.000 1.288 140 Y HN -0.216 nan 8.280 nan 0.000 0.481 141 G N 0.889 109.418 108.800 -0.450 0.000 2.619 141 G HA2 0.637 4.597 3.960 -0.000 0.000 0.296 141 G HA3 0.637 4.597 3.960 -0.000 0.000 0.296 141 G C -2.435 172.131 174.900 -0.556 0.000 1.334 141 G CA -0.867 43.874 45.100 -0.599 0.000 0.934 141 G HN 0.691 nan 8.290 nan 0.000 0.476 142 L N 1.256 122.379 121.223 -0.166 0.000 2.386 142 L HA 0.914 5.253 4.340 -0.000 0.000 0.271 142 L C -1.236 175.717 176.870 0.139 0.000 0.993 142 L CA -1.080 53.784 54.840 0.039 0.000 0.819 142 L CB 1.835 43.930 42.059 0.061 0.000 1.294 142 L HN 0.577 nan 8.230 nan 0.000 0.414 143 I N 4.611 125.327 120.570 0.244 0.000 2.752 143 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 143 I C -1.557 174.666 176.117 0.177 0.000 1.219 143 I CA -0.578 60.834 61.300 0.187 0.000 1.030 143 I CB 2.265 40.392 38.000 0.211 0.000 1.259 143 I HN 0.598 nan 8.210 nan 0.000 0.423 144 I N 7.623 128.286 120.570 0.155 0.000 2.418 144 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 144 I C -1.075 175.108 176.117 0.110 0.000 1.008 144 I CA -0.605 60.786 61.300 0.153 0.000 1.104 144 I CB 1.780 39.889 38.000 0.183 0.000 1.264 144 I HN 0.345 nan 8.210 nan 0.000 0.438 145 L N 6.482 127.755 121.223 0.084 0.000 2.276 145 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 145 L C -0.085 176.835 176.870 0.083 0.000 1.024 145 L CA -0.684 54.181 54.840 0.042 0.000 0.826 145 L CB 0.463 42.532 42.059 0.017 0.000 1.211 145 L HN 0.503 nan 8.230 nan 0.000 0.422 146 N N 2.330 121.093 118.700 0.105 0.000 2.412 146 N HA 0.046 4.786 4.740 -0.000 0.000 0.254 146 N C 0.941 176.498 175.510 0.077 0.000 1.232 146 N CA 0.254 53.366 53.050 0.102 0.000 0.880 146 N CB 1.073 39.613 38.487 0.088 0.000 1.076 146 N HN 0.463 nan 8.380 nan 0.000 0.458 147 R N 1.628 122.179 120.500 0.086 0.000 2.112 147 R HA 0.202 4.542 4.340 -0.000 0.000 0.216 147 R C 1.185 177.527 176.300 0.071 0.000 1.080 147 R CA 0.528 56.680 56.100 0.086 0.000 0.996 147 R CB 0.177 30.546 30.300 0.115 0.000 0.902 147 R HN 0.480 nan 8.270 nan 0.000 0.449 148 I N 1.185 121.790 120.570 0.059 0.000 3.226 148 I HA 0.007 4.177 4.170 -0.000 0.000 0.277 148 I C 0.006 176.140 176.117 0.029 0.000 1.243 148 I CA 0.525 61.850 61.300 0.041 0.000 1.459 148 I CB -1.346 36.672 38.000 0.029 0.000 1.093 148 I HN 0.190 nan 8.210 nan 0.000 0.453 149 N N 0.376 119.093 118.700 0.028 0.000 2.853 149 N HA 0.360 5.100 4.740 -0.000 0.000 0.258 149 N C -2.690 172.839 175.510 0.032 0.000 1.444 149 N CA -1.429 51.634 53.050 0.021 0.000 0.837 149 N CB 0.534 39.022 38.487 0.001 0.000 1.489 149 N HN -0.313 nan 8.380 nan 0.000 0.529 150 P HA 0.202 nan 4.420 nan 0.000 0.255 150 P C -0.990 176.330 177.300 0.033 0.000 1.427 150 P CA 0.173 63.299 63.100 0.043 0.000 0.863 150 P CB -0.134 31.603 31.700 0.062 0.000 1.444 151 D N 1.004 121.433 120.400 0.048 0.000 2.302 151 D HA 0.239 4.879 4.640 -0.000 0.000 0.248 151 D C 0.324 176.727 176.300 0.172 0.000 1.094 151 D CA 0.297 54.366 54.000 0.115 0.000 0.897 151 D CB 0.654 41.502 40.800 0.080 0.000 1.200 151 D HN 0.044 nan 8.370 nan 0.000 0.429 152 N N 0.766 119.569 118.700 0.171 0.000 2.240 152 N HA 0.407 5.147 4.740 -0.000 0.000 0.302 152 N C -1.315 174.158 175.510 -0.062 0.000 1.106 152 N CA -0.560 52.504 53.050 0.024 0.000 0.778 152 N CB 1.936 40.260 38.487 -0.271 0.000 1.431 152 N HN 0.281 nan 8.380 nan 0.000 0.479 153 F N 0.638 120.352 119.950 -0.394 0.000 2.467 153 F HA 0.534 5.061 4.527 -0.000 0.000 0.336 153 F C -0.542 175.073 175.800 -0.308 0.000 1.123 153 F CA -0.295 57.306 58.000 -0.665 0.000 0.964 153 F CB 1.248 39.684 39.000 -0.940 0.000 1.136 153 F HN 0.207 nan 8.300 nan 0.000 0.447 154 S N 7.192 122.277 115.700 -1.025 0.000 2.513 154 S HA 0.707 5.177 4.470 -0.000 0.000 0.299 154 S C -1.054 173.038 174.600 -0.847 0.000 1.087 154 S CA -0.743 57.064 58.200 -0.656 0.000 1.012 154 S CB 1.597 64.590 63.200 -0.346 0.000 1.044 154 S HN 0.795 nan 8.310 nan 0.000 0.485 155 M N 2.652 121.986 119.600 -0.443 0.000 2.271 155 M HA 0.536 5.016 4.480 -0.000 0.000 0.285 155 M C -0.427 175.790 176.300 -0.137 0.000 1.059 155 M CA -0.448 54.678 55.300 -0.290 0.000 0.940 155 M CB 1.476 33.994 32.600 -0.137 0.000 1.636 155 M HN 0.801 nan 8.290 nan 0.000 0.460 156 G N 4.685 113.425 108.800 -0.100 0.000 2.420 156 G HA2 0.651 4.611 3.960 -0.000 0.000 0.284 156 G HA3 0.651 4.611 3.960 -0.000 0.000 0.284 156 G C -0.928 174.123 174.900 0.252 0.000 1.177 156 G CA -0.597 44.546 45.100 0.071 0.000 0.841 156 G HN 0.741 nan 8.290 nan 0.000 0.527 157 I N 1.482 122.190 120.570 0.230 0.000 2.382 157 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 157 I C -0.590 175.611 176.117 0.140 0.000 1.002 157 I CA -0.789 60.621 61.300 0.184 0.000 1.135 157 I CB 2.118 40.229 38.000 0.186 0.000 1.288 157 I HN 0.025 nan 8.210 nan 0.000 0.448 158 V N 7.791 127.732 119.914 0.044 0.000 2.448 158 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 158 V C -2.235 173.853 176.094 -0.009 0.000 1.025 158 V CA -1.980 60.276 62.300 -0.074 0.000 0.859 158 V CB 1.687 33.375 31.823 -0.225 0.000 0.988 158 V HN 0.541 nan 8.190 nan 0.000 0.431 159 P HA 0.146 nan 4.420 nan 0.000 0.267 159 P C 0.526 177.812 177.300 -0.023 0.000 1.200 159 P CA -0.029 63.081 63.100 0.017 0.000 0.772 159 P CB 0.544 32.258 31.700 0.024 0.000 0.855 160 N N 0.934 119.618 118.700 -0.025 0.000 2.104 160 N HA -0.158 4.581 4.740 -0.000 0.000 0.190 160 N C 1.715 177.209 175.510 -0.026 0.000 1.024 160 N CA 1.901 54.935 53.050 -0.027 0.000 0.853 160 N CB -0.902 37.566 38.487 -0.031 0.000 1.008 160 N HN 0.502 nan 8.380 nan 0.000 0.424 161 S N 0.126 115.808 115.700 -0.030 0.000 2.400 161 S HA -0.074 4.396 4.470 -0.000 0.000 0.232 161 S C 2.125 176.713 174.600 -0.020 0.000 1.025 161 S CA 1.087 59.273 58.200 -0.023 0.000 0.993 161 S CB -0.683 62.498 63.200 -0.031 0.000 0.808 161 S HN 0.071 nan 8.310 nan 0.000 0.478 162 V N 1.381 121.273 119.914 -0.037 0.000 2.379 162 V HA -0.059 4.060 4.120 -0.000 0.000 0.245 162 V C 2.658 178.729 176.094 -0.038 0.000 1.044 162 V CA 1.361 63.633 62.300 -0.048 0.000 1.036 162 V CB -0.617 31.155 31.823 -0.085 0.000 0.664 162 V HN 0.457 nan 8.190 nan 0.000 0.453 163 V N 0.764 120.654 119.914 -0.041 0.000 2.358 163 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 163 V C 2.331 178.422 176.094 -0.005 0.000 1.047 163 V CA 1.957 64.239 62.300 -0.030 0.000 1.035 163 V CB -0.797 31.009 31.823 -0.029 0.000 0.658 163 V HN 0.564 nan 8.190 nan 0.000 0.452 164 N N 0.325 119.026 118.700 0.002 0.000 2.142 164 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 164 N C 1.868 177.409 175.510 0.052 0.000 1.023 164 N CA 1.435 54.495 53.050 0.017 0.000 0.852 164 N CB -0.341 38.155 38.487 0.015 0.000 0.998 164 N HN 0.499 nan 8.380 nan 0.000 0.424 165 K N 1.497 121.942 120.400 0.075 0.000 2.026 165 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 165 K C 2.131 178.841 176.600 0.184 0.000 1.048 165 K CA 0.973 57.363 56.287 0.171 0.000 0.929 165 K CB 0.023 32.581 32.500 0.097 0.000 0.713 165 K HN 0.041 nan 8.250 nan 0.000 0.439 166 R N 1.117 121.667 120.500 0.084 0.000 2.091 166 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 166 R C 1.925 178.250 176.300 0.041 0.000 1.136 166 R CA 1.892 58.027 56.100 0.059 0.000 0.959 166 R CB -0.067 30.238 30.300 0.009 0.000 0.856 166 R HN 0.168 nan 8.270 nan 0.000 0.437 167 K N -0.213 120.198 120.400 0.018 0.000 2.209 167 K HA -0.093 4.226 4.320 -0.000 0.000 0.204 167 K C 1.953 178.522 176.600 -0.053 0.000 1.048 167 K CA 1.462 57.742 56.287 -0.012 0.000 0.940 167 K CB 0.137 32.629 32.500 -0.014 0.000 0.729 167 K HN 0.116 nan 8.250 nan 0.000 0.451 168 V N -0.211 119.657 119.914 -0.076 0.000 2.436 168 V HA -0.075 4.045 4.120 -0.000 0.000 0.240 168 V C 1.357 177.199 176.094 -0.420 0.000 1.040 168 V CA 1.243 63.370 62.300 -0.289 0.000 1.052 168 V CB -0.235 31.324 31.823 -0.440 0.000 0.707 168 V HN 0.117 nan 8.190 nan 0.000 0.469 169 F N 0.440 120.382 119.950 -0.014 0.000 2.660 169 F HA 0.327 4.854 4.527 -0.000 0.000 0.302 169 F C 1.015 176.808 175.800 -0.013 0.000 1.103 169 F CA 0.264 58.256 58.000 -0.013 0.000 1.340 169 F CB -0.064 38.927 39.000 -0.015 0.000 1.048 169 F HN 0.211 nan 8.300 nan 0.000 0.551 170 N N -0.301 118.455 118.700 0.093 0.000 2.550 170 N HA 0.253 4.993 4.740 -0.000 0.000 0.277 170 N C 0.874 176.397 175.510 0.022 0.000 1.595 170 N CA 0.427 53.513 53.050 0.060 0.000 0.888 170 N CB 0.053 38.578 38.487 0.063 0.000 1.424 170 N HN -0.000 nan 8.380 nan 0.000 0.501 171 A N 0.002 122.820 122.820 -0.003 0.000 2.024 171 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 171 A C 1.834 179.416 177.584 -0.004 0.000 1.164 171 A CA 1.462 53.490 52.037 -0.015 0.000 0.643 171 A CB -0.215 18.763 19.000 -0.037 0.000 0.806 171 A HN 0.580 nan 8.150 nan 0.000 0.451 172 E N -0.360 119.842 120.200 0.003 0.000 2.047 172 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 172 E C 1.967 178.573 176.600 0.010 0.000 0.987 172 E CA 1.401 57.805 56.400 0.006 0.000 0.799 172 E CB -0.162 29.543 29.700 0.009 0.000 0.752 172 E HN 0.720 nan 8.360 nan 0.000 0.449 173 E N 0.326 120.534 120.200 0.014 0.000 2.268 173 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 173 E C 1.449 178.059 176.600 0.016 0.000 0.995 173 E CA 0.775 57.186 56.400 0.017 0.000 0.836 173 E CB 0.094 29.805 29.700 0.019 0.000 0.763 173 E HN 0.158 nan 8.360 nan 0.000 0.491 174 D N -0.030 120.377 120.400 0.012 0.000 2.091 174 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 174 D C 2.068 178.374 176.300 0.011 0.000 0.980 174 D CA 1.942 55.949 54.000 0.011 0.000 0.831 174 D CB -0.124 40.679 40.800 0.004 0.000 0.987 174 D HN 0.149 nan 8.370 nan 0.000 0.460 175 T N -1.364 113.194 114.554 0.006 0.000 2.897 175 T HA -0.116 4.234 4.350 -0.000 0.000 0.271 175 T C 2.167 176.874 174.700 0.010 0.000 1.084 175 T CA 0.865 62.969 62.100 0.006 0.000 1.123 175 T CB -0.419 68.450 68.868 0.001 0.000 0.865 175 T HN 0.172 nan 8.240 nan 0.000 0.496 176 L N 0.339 121.571 121.223 0.014 0.000 2.202 176 L HA 0.280 4.620 4.340 -0.000 0.000 0.205 176 L C 1.691 178.576 176.870 0.024 0.000 1.083 176 L CA 0.791 55.642 54.840 0.018 0.000 0.790 176 L CB -0.157 41.913 42.059 0.018 0.000 0.942 176 L HN 0.364 nan 8.230 nan 0.000 0.452 177 N N 0.207 118.924 118.700 0.027 0.000 2.752 177 N HA 0.232 4.972 4.740 -0.000 0.000 0.260 177 N C -2.635 172.897 175.510 0.036 0.000 1.562 177 N CA -1.582 51.491 53.050 0.037 0.000 0.788 177 N CB 1.269 39.783 38.487 0.045 0.000 1.192 177 N HN -0.156 nan 8.380 nan 0.000 0.503 178 P HA -0.008 nan 4.420 nan 0.000 0.261 178 P C -0.929 176.396 177.300 0.043 0.000 1.173 178 P CA 0.604 63.723 63.100 0.032 0.000 0.760 178 P CB 0.611 32.329 31.700 0.029 0.000 0.783 179 L N 3.254 124.497 121.223 0.034 0.000 2.410 179 L HA 0.468 4.808 4.340 -0.000 0.000 0.270 179 L C 0.360 177.247 176.870 0.029 0.000 0.983 179 L CA -0.522 54.339 54.840 0.036 0.000 0.822 179 L CB 2.347 44.414 42.059 0.013 0.000 1.285 179 L HN 0.295 nan 8.230 nan 0.000 0.409 180 E N 0.741 120.965 120.200 0.041 0.000 2.299 180 E HA 0.386 4.736 4.350 -0.000 0.000 0.265 180 E C -1.148 175.462 176.600 0.017 0.000 0.911 180 E CA -0.830 55.589 56.400 0.031 0.000 0.789 180 E CB 2.506 32.237 29.700 0.052 0.000 1.246 180 E HN 0.511 nan 8.360 nan 0.000 0.427 181 C N 2.486 121.788 119.300 0.004 0.000 2.596 181 C HA 0.033 4.493 4.460 -0.000 0.000 0.414 181 C C 0.895 175.882 174.990 -0.005 0.000 1.396 181 C CA 0.085 59.101 59.018 -0.004 0.000 1.698 181 C CB -1.229 26.505 27.740 -0.010 0.000 2.572 181 C HN 0.560 nan 8.230 nan 0.000 0.604 182 M N 2.614 122.220 119.600 0.009 0.000 2.114 182 M HA 0.488 4.968 4.480 -0.000 0.000 0.293 182 M C 0.769 177.076 176.300 0.012 0.000 1.201 182 M CA 0.481 55.796 55.300 0.025 0.000 1.107 182 M CB 0.346 32.978 32.600 0.053 0.000 1.405 182 M HN 0.855 nan 8.290 nan 0.000 0.486 183 G N -0.268 108.549 108.800 0.029 0.000 2.704 183 G HA2 0.687 4.647 3.960 -0.000 0.000 0.293 183 G HA3 0.687 4.647 3.960 -0.000 0.000 0.293 183 G C -1.730 173.212 174.900 0.069 0.000 1.421 183 G CA -0.682 44.437 45.100 0.032 0.000 0.870 183 G HN 0.802 nan 8.290 nan 0.000 0.492 184 V N -1.700 118.270 119.914 0.093 0.000 3.012 184 V HA 0.979 5.099 4.120 -0.000 0.000 0.307 184 V C -0.871 175.379 176.094 0.261 0.000 1.166 184 V CA -0.901 61.494 62.300 0.158 0.000 0.974 184 V CB 1.412 33.317 31.823 0.137 0.000 1.040 184 V HN 1.285 nan 8.190 nan 0.000 0.428 185 E N 1.962 122.280 120.200 0.196 0.000 2.423 185 E HA 0.757 5.107 4.350 -0.000 0.000 0.280 185 E C -2.116 174.411 176.600 -0.122 0.000 1.030 185 E CA -1.077 55.333 56.400 0.017 0.000 0.812 185 E CB 2.562 32.257 29.700 -0.010 0.000 1.313 185 E HN 0.551 nan 8.360 nan 0.000 0.456 186 V N 1.257 120.965 119.914 -0.344 0.000 2.409 186 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 186 V C -0.596 175.392 176.094 -0.177 0.000 1.020 186 V CA -0.644 61.499 62.300 -0.262 0.000 0.848 186 V CB 1.391 32.989 31.823 -0.374 0.000 0.990 186 V HN 0.628 nan 8.190 nan 0.000 0.430 187 K N 3.866 124.206 120.400 -0.101 0.000 2.521 187 K HA 0.433 4.753 4.320 -0.000 0.000 0.248 187 K C 0.096 176.665 176.600 -0.051 0.000 0.978 187 K CA -0.209 56.039 56.287 -0.064 0.000 0.947 187 K CB 0.794 33.283 32.500 -0.019 0.000 1.165 187 K HN 0.841 nan 8.250 nan 0.000 0.445 188 D N 2.299 122.667 120.400 -0.053 0.000 4.259 188 D HA -0.305 4.335 4.640 -0.000 0.000 0.150 188 D C 0.297 176.576 176.300 -0.036 0.000 0.731 188 D CA 2.517 56.496 54.000 -0.034 0.000 1.138 188 D CB -0.411 40.382 40.800 -0.011 0.000 0.540 188 D HN 0.751 nan 8.370 nan 0.000 0.507 189 E N -0.528 119.667 120.200 -0.007 0.000 2.452 189 E HA 0.258 4.608 4.350 -0.000 0.000 0.197 189 E C 0.066 176.654 176.600 -0.020 0.000 1.022 189 E CA -0.026 56.387 56.400 0.022 0.000 0.890 189 E CB 0.512 30.319 29.700 0.178 0.000 0.918 189 E HN 0.281 nan 8.360 nan 0.000 0.496 190 L N 1.305 122.493 121.223 -0.060 0.000 2.334 190 L HA 0.350 4.690 4.340 -0.000 0.000 0.275 190 L C -0.333 176.487 176.870 -0.084 0.000 1.036 190 L CA -0.960 53.817 54.840 -0.104 0.000 0.807 190 L CB 1.846 43.760 42.059 -0.242 0.000 1.231 190 L HN -0.154 nan 8.230 nan 0.000 0.438 191 V N 4.007 123.886 119.914 -0.058 0.000 2.350 191 V HA 0.363 4.483 4.120 -0.000 0.000 0.276 191 V C 0.132 176.247 176.094 0.034 0.000 1.028 191 V CA -0.274 62.019 62.300 -0.011 0.000 0.860 191 V CB 1.474 33.301 31.823 0.007 0.000 0.990 191 V HN 0.455 nan 8.190 nan 0.000 0.453 192 I N 6.524 127.135 120.570 0.069 0.000 2.321 192 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 192 I C -0.392 175.827 176.117 0.169 0.000 0.998 192 I CA -0.201 61.189 61.300 0.150 0.000 1.227 192 I CB 1.307 39.404 38.000 0.162 0.000 1.368 192 I HN 0.410 nan 8.210 nan 0.000 0.466 193 I N 6.621 127.328 120.570 0.229 0.000 2.406 193 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 193 I C -0.147 176.132 176.117 0.270 0.000 0.999 193 I CA -0.753 60.679 61.300 0.220 0.000 1.124 193 I CB 1.913 40.040 38.000 0.212 0.000 1.289 193 I HN 0.492 nan 8.210 nan 0.000 0.441 194 K N 5.302 125.813 120.400 0.185 0.000 2.213 194 K HA 0.272 4.592 4.320 -0.000 0.000 0.270 194 K C -0.122 176.582 176.600 0.174 0.000 1.002 194 K CA -0.616 55.767 56.287 0.161 0.000 0.868 194 K CB 0.920 33.433 32.500 0.021 0.000 1.093 194 K HN 0.492 nan 8.250 nan 0.000 0.454 195 N N 2.929 121.780 118.700 0.253 0.000 2.288 195 N HA -0.004 4.736 4.740 -0.000 0.000 0.237 195 N C 1.075 176.684 175.510 0.165 0.000 1.311 195 N CA 0.220 53.424 53.050 0.257 0.000 0.909 195 N CB 0.539 39.239 38.487 0.355 0.000 1.167 195 N HN 0.604 nan 8.380 nan 0.000 0.476 196 L N 0.771 122.092 121.223 0.163 0.000 2.376 196 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 196 L C 1.153 178.101 176.870 0.129 0.000 1.133 196 L CA 0.916 55.828 54.840 0.119 0.000 0.816 196 L CB -0.030 42.101 42.059 0.120 0.000 0.933 196 L HN 0.345 nan 8.230 nan 0.000 0.449 197 K N -1.629 118.873 120.400 0.171 0.000 2.399 197 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 197 K C 0.346 177.092 176.600 0.243 0.000 1.023 197 K CA -0.062 56.331 56.287 0.177 0.000 1.127 197 K CB -0.131 32.473 32.500 0.173 0.000 0.856 197 K HN 0.070 nan 8.250 nan 0.000 0.514 198 H N -0.538 118.602 119.070 0.117 0.000 3.237 198 H HA -0.171 4.384 4.556 -0.000 0.000 0.231 198 H C -1.073 174.361 175.328 0.175 0.000 1.148 198 H CA 0.908 57.021 56.048 0.108 0.000 1.155 198 H CB -1.052 28.725 29.762 0.025 0.000 1.210 198 H HN 0.403 nan 8.280 nan 0.000 0.317 199 E N 0.466 120.870 120.200 0.341 0.000 2.331 199 E HA 0.410 4.760 4.350 -0.000 0.000 0.272 199 E C 0.084 176.865 176.600 0.301 0.000 1.036 199 E CA -0.250 56.348 56.400 0.331 0.000 0.864 199 E CB 1.888 31.747 29.700 0.265 0.000 1.035 199 E HN 0.023 nan 8.360 nan 0.000 0.408 200 V N 3.998 124.057 119.914 0.241 0.000 2.370 200 V HA 0.259 4.379 4.120 -0.000 0.000 0.283 200 V C -0.964 175.205 176.094 0.125 0.000 1.023 200 V CA -0.630 61.797 62.300 0.212 0.000 0.857 200 V CB 0.133 32.045 31.823 0.149 0.000 0.985 200 V HN 0.544 nan 8.190 nan 0.000 0.443 201 Y N 1.936 122.462 120.300 0.377 0.000 2.509 201 Y HA 0.779 5.329 4.550 -0.000 0.000 0.341 201 Y C 0.719 176.844 175.900 0.374 0.000 1.038 201 Y CA -0.648 57.686 58.100 0.390 0.000 1.089 201 Y CB 2.302 40.891 38.460 0.215 0.000 1.241 201 Y HN 0.685 nan 8.280 nan 0.000 0.468 202 G N 2.394 111.425 108.800 0.385 0.000 2.530 202 G HA2 0.681 4.641 3.960 -0.000 0.000 0.316 202 G HA3 0.681 4.641 3.960 -0.000 0.000 0.316 202 G C -1.444 173.479 174.900 0.038 0.000 1.298 202 G CA -0.647 44.381 45.100 -0.119 0.000 0.948 202 G HN 0.550 nan 8.290 nan 0.000 0.486 203 I N 1.600 122.192 120.570 0.037 0.000 2.410 203 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 203 I C -0.964 175.219 176.117 0.110 0.000 1.009 203 I CA -0.707 60.663 61.300 0.117 0.000 1.111 203 I CB 2.114 40.169 38.000 0.091 0.000 1.262 203 I HN 0.563 nan 8.210 nan 0.000 0.443 204 W N 8.961 130.301 121.300 0.066 0.000 2.335 204 W HA 0.595 5.255 4.660 -0.000 0.000 0.306 204 W C -1.082 175.495 176.519 0.096 0.000 1.216 204 W CA -0.376 56.996 57.345 0.045 0.000 1.237 204 W CB 0.638 30.154 29.460 0.094 0.000 1.243 204 W HN 0.274 nan 8.180 nan 0.000 0.493 205 I N 6.784 126.899 120.570 -0.759 0.000 2.406 205 I HA 0.046 4.216 4.170 -0.000 0.000 0.290 205 I C 0.979 176.423 176.117 -1.122 0.000 0.999 205 I CA -0.846 60.066 61.300 -0.645 0.000 1.124 205 I CB 1.708 39.548 38.000 -0.266 0.000 1.289 205 I HN 0.642 nan 8.210 nan 0.000 0.441 206 H N 4.042 122.505 119.070 -1.012 0.000 2.321 206 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 206 H C 0.562 175.709 175.328 -0.302 0.000 1.087 206 H CA 1.524 57.142 56.048 -0.717 0.000 1.319 206 H CB 0.275 29.970 29.762 -0.112 0.000 1.379 206 H HN 0.480 nan 8.280 nan 0.000 0.501 207 T N 2.109 116.552 114.554 -0.185 0.000 2.754 207 T HA 0.043 4.393 4.350 -0.000 0.000 0.282 207 T C 1.647 176.235 174.700 -0.186 0.000 0.923 207 T CA 0.235 62.246 62.100 -0.147 0.000 1.164 207 T CB 0.676 69.521 68.868 -0.038 0.000 0.873 207 T HN 0.116 nan 8.240 nan 0.000 0.537 208 V N 3.930 123.721 119.914 -0.206 0.000 2.220 208 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 208 V C 2.757 178.790 176.094 -0.101 0.000 1.056 208 V CA 2.528 64.731 62.300 -0.161 0.000 1.016 208 V CB -1.134 30.615 31.823 -0.124 0.000 0.639 208 V HN 1.038 nan 8.190 nan 0.000 0.446 209 S N -0.370 115.290 115.700 -0.066 0.000 2.440 209 S HA -0.253 4.217 4.470 -0.000 0.000 0.238 209 S C 1.513 176.110 174.600 -0.006 0.000 1.010 209 S CA 1.686 59.866 58.200 -0.033 0.000 0.972 209 S CB -0.590 62.598 63.200 -0.020 0.000 0.774 209 S HN 0.625 nan 8.310 nan 0.000 0.501 210 D N 1.584 121.989 120.400 0.008 0.000 2.312 210 D HA 0.069 4.709 4.640 -0.000 0.000 0.211 210 D C 2.124 178.439 176.300 0.025 0.000 0.964 210 D CA 0.484 54.546 54.000 0.103 0.000 0.877 210 D CB -0.165 40.747 40.800 0.187 0.000 0.924 210 D HN 0.523 nan 8.370 nan 0.000 0.515 211 R N 0.078 120.551 120.500 -0.044 0.000 2.066 211 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 211 R C 2.146 178.423 176.300 -0.038 0.000 1.131 211 R CA 0.966 57.024 56.100 -0.070 0.000 0.955 211 R CB -0.130 30.104 30.300 -0.110 0.000 0.851 211 R HN 0.033 nan 8.270 nan 0.000 0.432 212 Q N 0.772 120.557 119.800 -0.024 0.000 2.119 212 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 212 Q C 1.420 177.438 176.000 0.030 0.000 0.972 212 Q CA 1.626 57.449 55.803 0.033 0.000 0.847 212 Q CB -0.039 28.707 28.738 0.012 0.000 0.903 212 Q HN 0.232 nan 8.270 nan 0.000 0.433 213 N N -0.294 118.380 118.700 -0.044 0.000 2.188 213 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 213 N C 1.504 176.814 175.510 -0.334 0.000 1.018 213 N CA 1.054 54.031 53.050 -0.122 0.000 0.858 213 N CB -0.144 38.325 38.487 -0.030 0.000 0.989 213 N HN 0.297 nan 8.380 nan 0.000 0.426 214 I N -0.475 119.821 120.570 -0.457 0.000 2.353 214 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 214 I C 1.960 177.904 176.117 -0.289 0.000 1.119 214 I CA 0.873 61.786 61.300 -0.645 0.000 1.417 214 I CB -0.045 37.609 38.000 -0.578 0.000 1.078 214 I HN 0.131 nan 8.210 nan 0.000 0.421 215 Y N 1.834 121.998 120.300 -0.227 0.000 2.181 215 Y HA -0.315 4.235 4.550 -0.000 0.000 0.288 215 Y C 2.263 178.089 175.900 -0.122 0.000 1.146 215 Y CA 2.165 60.181 58.100 -0.139 0.000 1.164 215 Y CB -0.377 38.022 38.460 -0.101 0.000 0.982 215 Y HN 0.172 nan 8.280 nan 0.000 0.515 216 E N 0.079 120.065 120.200 -0.356 0.000 2.072 216 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 216 E C 2.041 178.463 176.600 -0.297 0.000 0.985 216 E CA 1.253 57.429 56.400 -0.374 0.000 0.801 216 E CB -0.554 29.045 29.700 -0.168 0.000 0.750 216 E HN 0.498 nan 8.360 nan 0.000 0.452 217 L N 0.308 121.361 121.223 -0.283 0.000 2.027 217 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 217 L C 1.957 178.700 176.870 -0.211 0.000 1.074 217 L CA 1.632 56.324 54.840 -0.246 0.000 0.745 217 L CB -0.395 41.484 42.059 -0.299 0.000 0.898 217 L HN 0.199 nan 8.230 nan 0.000 0.433 218 I N -0.462 119.964 120.570 -0.240 0.000 2.226 218 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 218 I C 2.485 178.492 176.117 -0.184 0.000 1.100 218 I CA 1.362 62.551 61.300 -0.186 0.000 1.374 218 I CB -0.404 37.518 38.000 -0.131 0.000 1.057 218 I HN 0.268 nan 8.210 nan 0.000 0.413 219 K N 0.986 121.220 120.400 -0.277 0.000 2.032 219 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 219 K C 2.218 178.709 176.600 -0.181 0.000 1.048 219 K CA 1.836 57.956 56.287 -0.278 0.000 0.927 219 K CB -0.722 31.474 32.500 -0.507 0.000 0.712 219 K HN 0.305 nan 8.250 nan 0.000 0.441 220 Y N 0.604 120.747 120.300 -0.262 0.000 2.181 220 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 220 Y C 1.569 177.349 175.900 -0.200 0.000 1.146 220 Y CA 1.758 59.731 58.100 -0.212 0.000 1.164 220 Y CB 0.008 38.334 38.460 -0.222 0.000 0.982 220 Y HN 0.028 nan 8.280 nan 0.000 0.515 221 L N -0.691 120.448 121.223 -0.140 0.000 2.156 221 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 221 L C 2.229 179.029 176.870 -0.117 0.000 1.095 221 L CA 0.825 55.514 54.840 -0.252 0.000 0.770 221 L CB -0.460 41.294 42.059 -0.508 0.000 0.914 221 L HN 0.293 nan 8.230 nan 0.000 0.439 222 L N -0.729 120.426 121.223 -0.114 0.000 2.095 222 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 222 L C 2.215 179.025 176.870 -0.101 0.000 1.080 222 L CA 0.841 55.641 54.840 -0.066 0.000 0.759 222 L CB -0.236 41.788 42.059 -0.059 0.000 0.914 222 L HN 0.147 nan 8.230 nan 0.000 0.439 223 E N -0.164 119.935 120.200 -0.169 0.000 2.427 223 E HA 0.037 4.387 4.350 -0.000 0.000 0.196 223 E C 0.168 176.632 176.600 -0.228 0.000 1.028 223 E CA 0.146 56.437 56.400 -0.181 0.000 0.864 223 E CB 0.214 29.799 29.700 -0.193 0.000 0.813 223 E HN 0.356 nan 8.360 nan 0.000 0.514 224 N N 0.056 118.576 118.700 -0.299 0.000 2.525 224 N HA 0.139 4.878 4.740 -0.000 0.000 0.288 224 N C -0.450 174.978 175.510 -0.136 0.000 1.242 224 N CA -0.598 52.280 53.050 -0.287 0.000 0.905 224 N CB 1.148 39.310 38.487 -0.541 0.000 1.258 224 N HN -0.100 nan 8.380 nan 0.000 0.551 225 E N 1.020 121.163 120.200 -0.095 0.000 2.398 225 E HA 0.185 4.535 4.350 -0.000 0.000 0.263 225 E C -2.317 174.287 176.600 0.008 0.000 1.046 225 E CA -1.091 55.285 56.400 -0.040 0.000 0.908 225 E CB 0.111 29.791 29.700 -0.033 0.000 0.963 225 E HN 0.201 nan 8.360 nan 0.000 0.431 226 P HA -0.019 nan 4.420 nan 0.000 0.262 226 P C -1.016 176.317 177.300 0.054 0.000 1.182 226 P CA 0.577 63.685 63.100 0.014 0.000 0.761 226 P CB 0.447 32.108 31.700 -0.064 0.000 0.795 227 K N 2.651 123.138 120.400 0.145 0.000 2.221 227 K HA 0.159 4.479 4.320 -0.000 0.000 0.258 227 K C 0.486 177.154 176.600 0.113 0.000 0.944 227 K CA -0.464 55.915 56.287 0.152 0.000 0.823 227 K CB 1.965 34.602 32.500 0.228 0.000 1.113 227 K HN 0.419 nan 8.250 nan 0.000 0.431 228 D N 0.772 121.224 120.400 0.086 0.000 2.346 228 D HA -0.037 4.603 4.640 -0.000 0.000 0.206 228 D C -0.201 176.162 176.300 0.106 0.000 1.001 228 D CA 0.565 54.606 54.000 0.068 0.000 0.871 228 D CB 0.768 41.594 40.800 0.045 0.000 0.943 228 D HN 0.568 nan 8.370 nan 0.000 0.518 229 S N -1.227 114.557 115.700 0.139 0.000 2.567 229 S HA 0.313 4.783 4.470 -0.000 0.000 0.270 229 S C -0.607 174.135 174.600 0.237 0.000 1.152 229 S CA -0.813 57.493 58.200 0.177 0.000 0.835 229 S CB 0.825 64.116 63.200 0.151 0.000 1.115 229 S HN 0.031 nan 8.310 nan 0.000 0.459 230 F N 1.853 121.846 119.950 0.073 0.000 2.068 230 F HA 0.129 4.656 4.527 -0.000 0.000 0.146 230 F C 0.334 176.167 175.800 0.054 0.000 1.001 230 F CA 2.303 60.336 58.000 0.054 0.000 0.708 230 F CB -1.306 37.715 39.000 0.035 0.000 0.761 230 F HN 2.165 nan 8.300 nan 0.000 0.770 231 A N 0.000 122.680 122.820 -0.233 0.000 2.254 231 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 231 A CA 0.000 51.886 52.037 -0.252 0.000 0.836 231 A CB 0.000 18.865 19.000 -0.226 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486