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 1e0f_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLIENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.159 176.117 0.070 0.000 1.063 16 I CA 0.000 61.341 61.300 0.068 0.000 1.566 16 I CB 0.000 38.028 38.000 0.046 0.000 1.214 17 V N 5.563 125.528 119.914 0.084 0.000 2.583 17 V HA 0.334 4.453 4.120 -0.001 0.000 0.287 17 V C 0.886 177.025 176.094 0.076 0.000 1.051 17 V CA -0.179 62.169 62.300 0.080 0.000 1.010 17 V CB 0.884 32.758 31.823 0.086 0.000 0.988 17 V HN 0.868 nan 8.190 nan 0.000 0.478 18 E N 1.943 122.180 120.200 0.061 0.000 2.416 18 E HA -0.173 4.176 4.350 -0.001 0.000 0.249 18 E C 0.475 177.109 176.600 0.056 0.000 1.124 18 E CA 0.951 57.384 56.400 0.055 0.000 0.732 18 E CB -1.073 28.665 29.700 0.063 0.000 1.286 18 E HN 1.033 nan 8.360 nan 0.000 0.394 19 G N -0.406 108.419 108.800 0.042 0.000 3.039 19 G HA2 0.772 4.731 3.960 -0.001 0.000 0.159 19 G HA3 0.772 4.731 3.960 -0.001 0.000 0.159 19 G C -0.252 174.655 174.900 0.012 0.000 1.284 19 G CA 0.398 45.516 45.100 0.030 0.000 0.996 19 G HN 0.516 nan 8.290 nan 0.000 0.592 20 S N -1.288 114.408 115.700 -0.007 0.000 2.567 20 S HA 0.398 4.867 4.470 -0.001 0.000 0.270 20 S C -1.882 172.696 174.600 -0.037 0.000 1.152 20 S CA -0.855 57.337 58.200 -0.014 0.000 0.835 20 S CB 1.598 64.794 63.200 -0.005 0.000 1.115 20 S HN 0.429 nan 8.310 nan 0.000 0.459 21 D N 1.439 121.820 120.400 -0.033 0.000 2.455 21 D HA 0.504 5.143 4.640 -0.001 0.000 0.241 21 D C 0.606 176.880 176.300 -0.042 0.000 1.138 21 D CA 0.682 54.652 54.000 -0.050 0.000 0.877 21 D CB 0.609 41.396 40.800 -0.022 0.000 1.187 21 D HN 0.872 nan 8.370 nan 0.000 0.451 22 A N 2.562 125.339 122.820 -0.072 0.000 2.287 22 A HA 0.286 4.605 4.320 -0.001 0.000 0.273 22 A C 0.180 177.811 177.584 0.078 0.000 1.091 22 A CA -0.523 51.489 52.037 -0.041 0.000 0.817 22 A CB 0.452 19.384 19.000 -0.113 0.000 1.069 22 A HN 0.606 nan 8.150 nan 0.000 0.492 23 E N 0.513 120.730 120.200 0.027 0.000 2.313 23 E HA 0.270 4.619 4.350 -0.001 0.000 0.272 23 E C -0.458 176.143 176.600 0.002 0.000 1.038 23 E CA -0.670 55.743 56.400 0.022 0.000 0.863 23 E CB 0.846 30.528 29.700 -0.031 0.000 1.060 23 E HN 0.436 nan 8.360 nan 0.000 0.402 24 I N 2.651 123.172 120.570 -0.082 0.000 2.845 24 I HA -0.073 4.097 4.170 -0.001 0.000 0.290 24 I C 1.392 177.440 176.117 -0.116 0.000 1.202 24 I CA 1.187 62.372 61.300 -0.193 0.000 1.406 24 I CB -0.954 36.942 38.000 -0.173 0.000 1.383 24 I HN 0.962 nan 8.210 nan 0.000 0.549 25 G N 5.895 114.640 108.800 -0.092 0.000 2.143 25 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.249 25 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.249 25 G C 0.790 175.524 174.900 -0.277 0.000 0.981 25 G CA 0.427 45.418 45.100 -0.182 0.000 0.665 25 G HN 0.733 nan 8.290 nan 0.000 0.528 26 M N -1.043 118.395 119.600 -0.270 0.000 2.618 26 M HA 0.581 5.060 4.480 -0.001 0.000 0.240 26 M C 0.875 176.799 176.300 -0.626 0.000 1.123 26 M CA 1.564 56.648 55.300 -0.359 0.000 1.060 26 M CB 0.474 32.928 32.600 -0.243 0.000 1.535 26 M HN 0.322 nan 8.290 nan 0.000 0.507 27 S N 1.321 116.580 115.700 -0.735 0.000 2.612 27 S HA 0.306 4.775 4.470 -0.001 0.000 0.203 27 S C -2.067 171.801 174.600 -1.219 0.000 0.965 27 S CA -0.856 56.625 58.200 -1.198 0.000 1.157 27 S CB 0.529 63.275 63.200 -0.757 0.000 1.526 27 S HN 0.273 nan 8.310 nan 0.000 0.423 28 P HA -0.067 nan 4.420 nan 0.000 0.229 28 P C 0.545 177.719 177.300 -0.210 0.000 1.147 28 P CA 0.798 63.617 63.100 -0.469 0.000 0.766 28 P CB -0.481 31.069 31.700 -0.251 0.000 0.775 29 W N -1.692 119.608 121.300 -0.000 0.000 3.058 29 W HA 0.429 5.088 4.660 -0.001 0.000 0.306 29 W C 0.554 177.111 176.519 0.064 0.000 1.188 29 W CA -0.561 56.809 57.345 0.041 0.000 1.651 29 W CB -1.195 28.278 29.460 0.021 0.000 1.051 29 W HN -0.223 nan 8.180 nan 0.000 0.592 30 Q N 2.753 122.490 119.800 -0.106 0.000 2.244 30 Q HA 0.250 4.589 4.340 -0.001 0.000 0.278 30 Q C -0.687 175.415 176.000 0.171 0.000 1.093 30 Q CA 0.372 56.175 55.803 0.001 0.000 0.916 30 Q CB 0.602 29.192 28.738 -0.247 0.000 1.159 30 Q HN 0.146 nan 8.270 nan 0.000 0.384 31 V N 5.634 125.704 119.914 0.260 0.000 2.715 31 V HA 0.456 4.576 4.120 -0.001 0.000 0.310 31 V C -0.164 176.167 176.094 0.396 0.000 1.054 31 V CA -0.899 61.585 62.300 0.307 0.000 0.928 31 V CB 1.938 33.907 31.823 0.243 0.000 1.007 31 V HN 0.901 nan 8.190 nan 0.000 0.437 32 M N 4.657 124.463 119.600 0.344 0.000 2.149 32 M HA 0.445 4.924 4.480 -0.001 0.000 0.342 32 M C -1.367 175.052 176.300 0.199 0.000 1.068 32 M CA -0.697 54.765 55.300 0.270 0.000 0.991 32 M CB 0.963 33.535 32.600 -0.047 0.000 1.596 32 M HN 0.468 nan 8.290 nan 0.000 0.439 33 L N 6.279 127.622 121.223 0.201 0.000 2.342 33 L HA 0.328 4.667 4.340 -0.001 0.000 0.285 33 L C -1.491 175.488 176.870 0.182 0.000 1.095 33 L CA 0.326 55.265 54.840 0.165 0.000 0.843 33 L CB 0.075 42.209 42.059 0.125 0.000 1.201 33 L HN 0.700 nan 8.230 nan 0.000 0.445 34 F N 5.128 125.080 119.950 0.003 0.000 2.450 34 F HA 0.461 4.987 4.527 -0.001 0.000 0.332 34 F C 0.733 176.523 175.800 -0.016 0.000 1.093 34 F CA -0.451 57.535 58.000 -0.023 0.000 1.003 34 F CB 1.212 40.183 39.000 -0.049 0.000 1.151 34 F HN 0.519 nan 8.300 nan 0.000 0.474 35 R N 1.418 121.614 120.500 -0.506 0.000 2.523 35 R HA 0.401 4.741 4.340 -0.001 0.000 0.223 35 R C -0.514 175.628 176.300 -0.263 0.000 1.280 35 R CA -0.636 55.278 56.100 -0.309 0.000 1.047 35 R CB 1.029 31.142 30.300 -0.311 0.000 1.650 35 R HN 0.614 nan 8.270 nan 0.000 0.545 36 S N 1.727 117.395 115.700 -0.053 0.000 2.455 36 S HA 0.232 4.701 4.470 -0.001 0.000 0.278 36 S C -1.854 172.710 174.600 -0.060 0.000 1.216 36 S CA -1.448 56.722 58.200 -0.050 0.000 1.055 36 S CB 0.369 63.552 63.200 -0.027 0.000 0.939 36 S HN 0.375 nan 8.310 nan 0.000 0.494 37 P HA 0.137 nan 4.420 nan 0.000 0.272 37 P C -0.866 176.348 177.300 -0.144 0.000 1.223 37 P CA -0.441 62.612 63.100 -0.079 0.000 0.784 37 P CB 0.427 32.087 31.700 -0.067 0.000 0.923 38 Q N 1.368 121.092 119.800 -0.126 0.000 2.271 38 Q HA 0.168 4.507 4.340 -0.001 0.000 0.273 38 Q C 0.231 176.044 176.000 -0.313 0.000 1.051 38 Q CA 0.520 56.181 55.803 -0.236 0.000 0.901 38 Q CB 0.349 29.104 28.738 0.030 0.000 1.174 38 Q HN 0.518 nan 8.270 nan 0.000 0.385 39 E N 1.740 121.561 120.200 -0.631 0.000 2.396 39 E HA 0.340 4.690 4.350 -0.001 0.000 0.280 39 E C -1.575 174.740 176.600 -0.476 0.000 1.065 39 E CA -0.875 55.296 56.400 -0.382 0.000 0.831 39 E CB 0.675 30.253 29.700 -0.204 0.000 1.272 39 E HN 0.389 nan 8.360 nan 0.000 0.443 40 L N 2.727 123.847 121.223 -0.171 0.000 2.290 40 L HA 0.299 4.638 4.340 -0.001 0.000 0.284 40 L C 0.093 176.943 176.870 -0.034 0.000 1.078 40 L CA -0.328 54.479 54.840 -0.055 0.000 0.815 40 L CB 0.493 42.581 42.059 0.050 0.000 1.162 40 L HN 0.706 nan 8.230 nan 0.000 0.435 41 L N 4.146 125.360 121.223 -0.016 0.000 2.262 41 L HA 0.202 4.541 4.340 -0.001 0.000 0.197 41 L C 0.275 177.192 176.870 0.079 0.000 1.073 41 L CA 0.323 55.172 54.840 0.015 0.000 0.800 41 L CB 0.255 42.311 42.059 -0.004 0.000 0.987 41 L HN 0.608 nan 8.230 nan 0.000 0.470 42 c N -2.301 116.365 118.600 0.110 0.000 3.253 42 c HA 0.630 5.199 4.570 -0.001 0.000 0.362 42 c C 0.109 174.315 174.090 0.193 0.000 1.487 42 c CA -0.908 55.506 56.329 0.142 0.000 1.179 42 c CB 0.868 43.438 42.510 0.099 0.000 1.660 42 c HN 0.420 nan 8.230 nan 0.000 0.438 43 G N -0.373 108.547 108.800 0.200 0.000 2.597 43 G HA2 0.955 4.914 3.960 -0.001 0.000 0.317 43 G HA3 0.955 4.914 3.960 -0.001 0.000 0.317 43 G C -0.888 174.129 174.900 0.196 0.000 1.230 43 G CA 0.295 45.544 45.100 0.248 0.000 0.996 43 G HN 1.640 nan 8.290 nan 0.000 0.490 44 A N -0.785 122.165 122.820 0.216 0.000 2.493 44 A HA 0.869 5.188 4.320 -0.001 0.000 0.300 44 A C -0.602 177.123 177.584 0.234 0.000 1.152 44 A CA 0.054 52.212 52.037 0.201 0.000 0.643 44 A CB 1.045 20.158 19.000 0.188 0.000 1.316 44 A HN 1.980 nan 8.150 nan 0.000 0.469 45 S N -0.241 115.602 115.700 0.239 0.000 2.571 45 S HA 0.663 5.132 4.470 -0.001 0.000 0.284 45 S C -0.884 173.874 174.600 0.262 0.000 1.128 45 S CA -0.550 57.822 58.200 0.285 0.000 0.970 45 S CB 1.244 64.602 63.200 0.265 0.000 1.039 45 S HN 0.870 nan 8.310 nan 0.000 0.485 46 L N 3.819 125.225 121.223 0.304 0.000 2.369 46 L HA 0.345 4.684 4.340 -0.001 0.000 0.279 46 L C 0.848 177.849 176.870 0.218 0.000 1.108 46 L CA -0.347 54.658 54.840 0.275 0.000 0.852 46 L CB 0.598 42.842 42.059 0.308 0.000 1.169 46 L HN 0.916 nan 8.230 nan 0.000 0.452 47 I N 0.556 121.249 120.570 0.204 0.000 4.018 47 I HA 0.243 4.412 4.170 -0.001 0.000 0.337 47 I C 0.533 176.744 176.117 0.157 0.000 1.327 47 I CA -0.088 61.291 61.300 0.133 0.000 1.100 47 I CB 0.550 38.617 38.000 0.112 0.000 1.025 47 I HN 0.546 nan 8.210 nan 0.000 0.396 48 S N 0.789 116.641 115.700 0.254 0.000 2.655 48 S HA 0.114 4.584 4.470 -0.001 0.000 0.266 48 S C 0.019 174.853 174.600 0.389 0.000 1.149 48 S CA -0.008 58.378 58.200 0.309 0.000 0.818 48 S CB 0.804 64.193 63.200 0.315 0.000 1.130 48 S HN 0.317 nan 8.310 nan 0.000 0.476 49 D N 0.610 121.224 120.400 0.357 0.000 2.309 49 D HA -0.104 4.535 4.640 -0.001 0.000 0.212 49 D C 1.302 177.626 176.300 0.040 0.000 0.968 49 D CA 1.167 55.223 54.000 0.093 0.000 0.882 49 D CB -0.196 40.509 40.800 -0.158 0.000 0.918 49 D HN 0.667 nan 8.370 nan 0.000 0.503 50 R N -1.467 119.087 120.500 0.090 0.000 2.551 50 R HA 0.092 4.432 4.340 -0.001 0.000 0.316 50 R C -0.658 175.550 176.300 -0.155 0.000 0.934 50 R CA -0.481 55.578 56.100 -0.068 0.000 1.117 50 R CB -0.826 29.365 30.300 -0.181 0.000 1.626 50 R HN 0.012 nan 8.270 nan 0.000 0.513 51 W N 1.664 123.012 121.300 0.080 0.000 2.391 51 W HA 0.574 5.233 4.660 -0.001 0.000 0.311 51 W C -0.235 176.346 176.519 0.104 0.000 1.087 51 W CA -0.594 56.798 57.345 0.078 0.000 1.209 51 W CB 1.880 31.365 29.460 0.043 0.000 1.273 51 W HN -0.319 nan 8.180 nan 0.000 0.482 52 V N 5.093 125.204 119.914 0.329 0.000 2.715 52 V HA 0.461 4.581 4.120 -0.001 0.000 0.310 52 V C -0.789 175.477 176.094 0.286 0.000 1.054 52 V CA -1.147 61.313 62.300 0.267 0.000 0.928 52 V CB 1.697 33.640 31.823 0.200 0.000 1.007 52 V HN 0.290 nan 8.190 nan 0.000 0.437 53 L N 3.723 125.092 121.223 0.244 0.000 2.322 53 L HA 0.879 5.218 4.340 -0.001 0.000 0.281 53 L C -0.156 176.831 176.870 0.195 0.000 1.014 53 L CA 0.711 55.689 54.840 0.229 0.000 0.815 53 L CB 1.856 44.037 42.059 0.203 0.000 1.247 53 L HN 0.888 nan 8.230 nan 0.000 0.421 54 T N 3.023 117.681 114.554 0.174 0.000 2.754 54 T HA 0.849 5.198 4.350 -0.001 0.000 0.296 54 T C -1.155 173.577 174.700 0.054 0.000 1.205 54 T CA -0.069 62.098 62.100 0.113 0.000 1.009 54 T CB 1.211 70.137 68.868 0.096 0.000 1.368 54 T HN 0.923 nan 8.240 nan 0.000 0.509 55 A N 0.871 123.662 122.820 -0.048 0.000 2.316 55 A HA 0.743 5.062 4.320 -0.001 0.000 0.284 55 A C 1.567 179.003 177.584 -0.247 0.000 1.115 55 A CA 0.197 52.133 52.037 -0.170 0.000 0.812 55 A CB 0.198 18.991 19.000 -0.344 0.000 1.064 55 A HN 1.311 nan 8.150 nan 0.000 0.489 56 A N 1.204 123.843 122.820 -0.301 0.000 1.858 56 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 56 A C 1.819 179.135 177.584 -0.447 0.000 1.190 56 A CA 1.860 53.631 52.037 -0.442 0.000 0.617 56 A CB -1.302 17.205 19.000 -0.822 0.000 0.827 56 A HN 1.151 nan 8.150 nan 0.000 0.443 57 H N -1.630 117.241 119.070 -0.332 0.000 2.539 57 H HA -0.123 4.432 4.556 -0.001 0.000 0.292 57 H C 1.539 176.861 175.328 -0.010 0.000 1.069 57 H CA 1.292 57.309 56.048 -0.052 0.000 1.244 57 H CB -0.674 29.184 29.762 0.160 0.000 1.365 57 H HN 0.426 nan 8.280 nan 0.000 0.575 58 c N 1.232 119.742 118.600 -0.149 0.000 2.562 58 c HA 0.298 4.868 4.570 -0.001 0.000 0.266 58 c C 1.206 175.295 174.090 -0.002 0.000 1.382 58 c CA -0.287 56.029 56.329 -0.021 0.000 1.742 58 c CB -0.897 41.572 42.510 -0.070 0.000 1.812 58 c HN 0.361 nan 8.230 nan 0.000 0.559 59 L N -0.343 120.864 121.223 -0.027 0.000 2.301 59 L HA 0.620 4.960 4.340 -0.001 0.000 0.264 59 L C -0.406 176.458 176.870 -0.011 0.000 1.016 59 L CA -0.779 54.053 54.840 -0.012 0.000 0.821 59 L CB 1.215 43.269 42.059 -0.008 0.000 1.346 59 L HN -0.079 nan 8.230 nan 0.000 0.429 60 I N 0.676 121.239 120.570 -0.012 0.000 2.566 60 I HA 0.124 4.294 4.170 -0.001 0.000 0.303 60 I C 1.334 177.444 176.117 -0.012 0.000 0.983 60 I CA -0.565 60.727 61.300 -0.014 0.000 1.235 60 I CB 1.398 39.389 38.000 -0.015 0.000 1.386 60 I HN 0.757 nan 8.210 nan 0.000 0.494 61 E N 3.469 123.658 120.200 -0.018 0.000 2.130 61 E HA -0.262 4.087 4.350 -0.001 0.000 0.196 61 E C 0.695 177.290 176.600 -0.010 0.000 0.998 61 E CA 1.655 58.046 56.400 -0.015 0.000 0.806 61 E CB -0.531 29.151 29.700 -0.029 0.000 0.738 61 E HN 0.591 nan 8.360 nan 0.000 0.459 62 N N 1.176 119.869 118.700 -0.012 0.000 2.521 62 N HA -0.035 4.705 4.740 -0.001 0.000 0.188 62 N C -0.101 175.405 175.510 -0.006 0.000 1.146 62 N CA 0.805 53.849 53.050 -0.009 0.000 0.893 62 N CB 0.187 38.667 38.487 -0.011 0.000 0.975 62 N HN 0.317 nan 8.380 nan 0.000 0.451 63 D N -0.710 119.686 120.400 -0.006 0.000 2.469 63 D HA 0.233 4.872 4.640 -0.001 0.000 0.213 63 D C 0.041 176.339 176.300 -0.003 0.000 1.135 63 D CA 0.064 54.059 54.000 -0.008 0.000 0.834 63 D CB 1.007 41.797 40.800 -0.016 0.000 1.009 63 D HN 0.056 nan 8.370 nan 0.000 0.507 64 L N 0.510 121.738 121.223 0.009 0.000 2.303 64 L HA 0.622 4.961 4.340 -0.001 0.000 0.266 64 L C -0.646 176.255 176.870 0.052 0.000 1.011 64 L CA -0.989 53.867 54.840 0.027 0.000 0.818 64 L CB 2.050 44.126 42.059 0.028 0.000 1.326 64 L HN -0.169 nan 8.230 nan 0.000 0.435 65 L N 0.684 121.964 121.223 0.095 0.000 2.350 65 L HA 0.646 4.985 4.340 -0.001 0.000 0.260 65 L C -1.222 175.721 176.870 0.122 0.000 1.015 65 L CA -0.895 54.011 54.840 0.110 0.000 0.821 65 L CB 2.853 45.008 42.059 0.160 0.000 1.370 65 L HN 0.187 nan 8.230 nan 0.000 0.416 66 V N 2.077 122.043 119.914 0.087 0.000 2.380 66 V HA 0.419 4.538 4.120 -0.001 0.000 0.286 66 V C -0.422 175.713 176.094 0.069 0.000 1.015 66 V CA -0.595 61.761 62.300 0.093 0.000 0.834 66 V CB 1.490 33.364 31.823 0.084 0.000 1.009 66 V HN 0.631 nan 8.190 nan 0.000 0.428 67 R N 5.557 126.093 120.500 0.061 0.000 2.204 67 R HA 0.619 4.958 4.340 -0.001 0.000 0.341 67 R C -0.806 175.545 176.300 0.085 0.000 1.035 67 R CA -0.280 55.829 56.100 0.014 0.000 0.887 67 R CB 1.155 31.387 30.300 -0.112 0.000 1.114 67 R HN 0.598 nan 8.270 nan 0.000 0.473 68 I N 1.075 121.706 120.570 0.101 0.000 2.412 68 I HA 0.332 4.502 4.170 -0.001 0.000 0.296 68 I C 1.041 177.243 176.117 0.142 0.000 0.987 68 I CA -0.424 60.965 61.300 0.148 0.000 1.180 68 I CB 1.860 39.953 38.000 0.154 0.000 1.340 68 I HN 0.880 nan 8.210 nan 0.000 0.455 69 G N 4.051 112.956 108.800 0.176 0.000 2.171 69 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.238 69 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.238 69 G C 0.143 175.135 174.900 0.152 0.000 1.039 69 G CA -0.266 44.931 45.100 0.162 0.000 0.759 69 G HN 0.643 nan 8.290 nan 0.000 0.501 70 K N -1.936 118.608 120.400 0.241 0.000 2.440 70 K HA 0.665 4.984 4.320 -0.001 0.000 0.252 70 K C 0.904 177.770 176.600 0.443 0.000 1.044 70 K CA 0.010 56.449 56.287 0.253 0.000 0.962 70 K CB 0.669 33.247 32.500 0.130 0.000 1.269 70 K HN 0.357 nan 8.250 nan 0.000 0.505 71 H N -1.733 117.540 119.070 0.339 0.000 1.718 71 H HA 0.081 4.637 4.556 -0.001 0.000 0.132 71 H C -0.428 175.147 175.328 0.411 0.000 1.127 71 H CA 0.133 56.378 56.048 0.328 0.000 0.969 71 H CB 0.038 29.874 29.762 0.123 0.000 0.595 71 H HN 0.386 nan 8.280 nan 0.000 0.274 72 S N 1.036 116.876 115.700 0.233 0.000 2.565 72 S HA 0.169 4.638 4.470 -0.001 0.000 0.276 72 S C 1.377 175.946 174.600 -0.052 0.000 1.326 72 S CA -0.101 58.153 58.200 0.090 0.000 1.045 72 S CB 1.011 64.240 63.200 0.049 0.000 0.918 72 S HN 0.501 nan 8.310 nan 0.000 0.505 73 R N 1.881 122.307 120.500 -0.122 0.000 2.092 73 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 73 R C 1.798 177.894 176.300 -0.340 0.000 1.119 73 R CA 2.128 57.943 56.100 -0.474 0.000 0.970 73 R CB -0.548 29.635 30.300 -0.195 0.000 0.864 73 R HN 0.870 nan 8.270 nan 0.000 0.440 74 T N -2.116 112.341 114.554 -0.162 0.000 3.046 74 T HA 0.198 4.547 4.350 -0.001 0.000 0.242 74 T C 0.806 175.455 174.700 -0.085 0.000 1.018 74 T CA -0.392 61.645 62.100 -0.105 0.000 1.131 74 T CB -0.056 68.782 68.868 -0.049 0.000 0.904 74 T HN 0.083 nan 8.240 nan 0.000 0.459 75 R N 1.326 121.794 120.500 -0.053 0.000 2.585 75 R HA 0.213 4.553 4.340 -0.001 0.000 0.275 75 R C 0.014 176.321 176.300 0.012 0.000 1.018 75 R CA -0.379 55.712 56.100 -0.015 0.000 1.072 75 R CB 0.159 30.452 30.300 -0.011 0.000 0.953 75 R HN 0.344 nan 8.270 nan 0.000 0.419 76 Y N 2.178 122.409 120.300 -0.116 0.000 2.433 76 Y HA 0.073 4.622 4.550 -0.001 0.000 0.411 76 Y C 1.287 177.125 175.900 -0.102 0.000 1.383 76 Y CA -0.209 57.813 58.100 -0.130 0.000 1.896 76 Y CB 0.427 38.819 38.460 -0.113 0.000 1.750 76 Y HN 0.522 nan 8.280 nan 0.000 0.627 77 R N -0.873 119.155 120.500 -0.787 0.000 3.296 77 R HA 0.167 4.506 4.340 -0.001 0.000 0.114 77 R C 1.294 177.323 176.300 -0.451 0.000 1.534 77 R CA 0.286 55.910 56.100 -0.794 0.000 1.220 77 R CB -0.350 29.683 30.300 -0.445 0.000 1.141 77 R HN 0.632 nan 8.270 nan 0.000 0.426 78 N N 0.652 119.180 118.700 -0.286 0.000 2.573 78 N HA 0.041 4.780 4.740 -0.001 0.000 0.187 78 N C 1.286 176.680 175.510 -0.194 0.000 1.107 78 N CA 0.840 53.776 53.050 -0.190 0.000 0.918 78 N CB 0.217 38.622 38.487 -0.137 0.000 0.966 78 N HN 0.301 nan 8.380 nan 0.000 0.448 79 I N 0.000 120.411 120.570 -0.265 0.000 2.685 79 I HA -0.031 4.138 4.170 -0.001 0.000 0.251 79 I C 1.013 177.023 176.117 -0.178 0.000 1.102 79 I CA 0.205 61.321 61.300 -0.307 0.000 1.442 79 I CB -0.070 37.636 38.000 -0.490 0.000 1.194 79 I HN 0.217 nan 8.210 nan 0.000 0.448 80 E N 2.404 122.512 120.200 -0.153 0.000 2.345 80 E HA 0.298 4.647 4.350 -0.001 0.000 0.259 80 E C -0.417 176.180 176.600 -0.004 0.000 1.117 80 E CA -0.655 55.717 56.400 -0.048 0.000 0.913 80 E CB 1.234 30.918 29.700 -0.027 0.000 1.057 80 E HN -0.091 nan 8.360 nan 0.000 0.432 81 K N 1.704 122.128 120.400 0.040 0.000 2.378 81 K HA 0.433 4.752 4.320 -0.001 0.000 0.252 81 K C -1.611 175.019 176.600 0.051 0.000 0.931 81 K CA -0.556 55.761 56.287 0.049 0.000 0.794 81 K CB 1.425 33.956 32.500 0.052 0.000 1.181 81 K HN 0.636 nan 8.250 nan 0.000 0.425 82 I N 3.252 123.848 120.570 0.044 0.000 2.437 82 I HA 0.299 4.468 4.170 -0.001 0.000 0.279 82 I C -0.538 175.589 176.117 0.016 0.000 1.028 82 I CA -0.585 60.727 61.300 0.020 0.000 1.142 82 I CB 1.811 39.804 38.000 -0.011 0.000 1.266 82 I HN 0.474 nan 8.210 nan 0.000 0.461 83 S N 6.242 121.955 115.700 0.023 0.000 2.690 83 S HA 0.646 5.116 4.470 -0.001 0.000 0.291 83 S C -0.157 174.451 174.600 0.013 0.000 1.138 83 S CA -0.761 57.447 58.200 0.012 0.000 1.013 83 S CB 1.891 65.097 63.200 0.010 0.000 1.053 83 S HN 0.457 nan 8.310 nan 0.000 0.539 84 M N 1.711 121.311 119.600 -0.000 0.000 2.528 84 M HA 0.464 4.943 4.480 -0.001 0.000 0.318 84 M C -1.047 175.246 176.300 -0.012 0.000 1.195 84 M CA -0.560 54.739 55.300 -0.001 0.000 1.000 84 M CB 0.939 33.535 32.600 -0.007 0.000 1.615 84 M HN 0.390 nan 8.290 nan 0.000 0.469 85 L N 1.004 122.221 121.223 -0.010 0.000 2.334 85 L HA 0.271 4.611 4.340 -0.001 0.000 0.277 85 L C 1.118 177.965 176.870 -0.039 0.000 1.075 85 L CA -0.076 54.749 54.840 -0.024 0.000 0.804 85 L CB 1.077 43.132 42.059 -0.006 0.000 1.174 85 L HN 0.839 nan 8.230 nan 0.000 0.438 86 E N 2.289 122.452 120.200 -0.062 0.000 2.110 86 E HA 0.081 4.430 4.350 -0.001 0.000 0.193 86 E C 0.132 176.695 176.600 -0.061 0.000 0.950 86 E CA 0.444 56.808 56.400 -0.060 0.000 0.840 86 E CB 0.729 30.384 29.700 -0.075 0.000 0.809 86 E HN 0.501 nan 8.360 nan 0.000 0.465 87 K N 0.436 120.792 120.400 -0.073 0.000 2.525 87 K HA 0.398 4.718 4.320 -0.001 0.000 0.254 87 K C -1.620 174.902 176.600 -0.130 0.000 0.934 87 K CA -0.482 55.721 56.287 -0.140 0.000 0.802 87 K CB 1.686 34.074 32.500 -0.187 0.000 1.295 87 K HN 0.002 nan 8.250 nan 0.000 0.433 88 I N 4.506 124.966 120.570 -0.183 0.000 2.355 88 I HA 0.266 4.435 4.170 -0.001 0.000 0.288 88 I C -1.111 174.953 176.117 -0.089 0.000 0.999 88 I CA -0.808 60.474 61.300 -0.030 0.000 1.163 88 I CB 0.821 38.828 38.000 0.012 0.000 1.316 88 I HN 0.525 nan 8.210 nan 0.000 0.454 89 Y N 6.858 127.299 120.300 0.235 0.000 2.353 89 Y HA 0.506 5.055 4.550 -0.001 0.000 0.340 89 Y C 0.256 176.407 175.900 0.417 0.000 0.972 89 Y CA -0.512 57.771 58.100 0.305 0.000 1.157 89 Y CB 0.863 39.501 38.460 0.297 0.000 1.157 89 Y HN 0.340 nan 8.280 nan 0.000 0.495 90 I N 2.866 123.701 120.570 0.441 0.000 2.498 90 I HA 0.186 4.356 4.170 -0.001 0.000 0.301 90 I C 0.324 176.639 176.117 0.330 0.000 0.984 90 I CA -0.991 60.505 61.300 0.327 0.000 1.204 90 I CB 1.155 39.252 38.000 0.161 0.000 1.362 90 I HN 0.585 nan 8.210 nan 0.000 0.471 91 H N 7.490 126.499 119.070 -0.103 0.000 2.929 91 H HA 0.088 4.643 4.556 -0.001 0.000 0.317 91 H C -1.623 173.648 175.328 -0.094 0.000 1.031 91 H CA -1.155 54.621 56.048 -0.452 0.000 1.466 91 H CB 1.378 30.611 29.762 -0.882 0.000 1.482 91 H HN 0.337 nan 8.280 nan 0.000 0.561 92 P HA -0.042 nan 4.420 nan 0.000 0.242 92 P C 0.146 177.331 177.300 -0.191 0.000 1.198 92 P CA 0.777 63.752 63.100 -0.209 0.000 0.756 92 P CB 0.037 31.631 31.700 -0.176 0.000 0.911 93 R N -0.981 119.408 120.500 -0.186 0.000 2.668 93 R HA 0.136 4.475 4.340 -0.001 0.000 0.435 93 R C -0.355 176.068 176.300 0.204 0.000 1.059 93 R CA -0.667 55.453 56.100 0.033 0.000 1.073 93 R CB 0.028 30.363 30.300 0.058 0.000 1.401 93 R HN 0.014 nan 8.270 nan 0.000 0.590 94 Y N 2.267 122.620 120.300 0.088 0.000 2.637 94 Y HA 0.072 4.622 4.550 -0.001 0.000 0.350 94 Y C 0.059 176.019 175.900 0.100 0.000 1.069 94 Y CA -0.809 57.365 58.100 0.124 0.000 1.397 94 Y CB 0.007 38.569 38.460 0.170 0.000 1.163 94 Y HN -0.013 nan 8.280 nan 0.000 0.527 95 N N 8.273 126.924 118.700 -0.081 0.000 3.188 95 N HA -0.021 4.718 4.740 -0.001 0.000 0.279 95 N C -0.109 175.111 175.510 -0.484 0.000 1.213 95 N CA -0.343 52.514 53.050 -0.323 0.000 1.138 95 N CB -0.214 38.161 38.487 -0.187 0.000 1.417 95 N HN 0.828 nan 8.380 nan 0.000 0.526 96 W N 3.419 124.219 121.300 -0.834 0.000 1.830 96 W HA 0.146 4.805 4.660 -0.002 0.000 0.461 96 W C 0.352 176.661 176.519 -0.351 0.000 0.613 96 W CA -0.480 56.474 57.345 -0.652 0.000 2.422 96 W CB -0.979 28.004 29.460 -0.795 0.000 1.059 96 W HN 0.362 nan 8.180 nan 0.000 0.479 97 E N 0.762 120.724 120.200 -0.397 0.000 2.160 97 E HA -0.275 4.075 4.350 -0.001 0.000 0.195 97 E C 1.370 177.788 176.600 -0.304 0.000 0.991 97 E CA 1.916 58.135 56.400 -0.300 0.000 0.810 97 E CB -0.362 29.187 29.700 -0.252 0.000 0.742 97 E HN 0.466 nan 8.360 nan 0.000 0.466 98 N N -0.614 117.915 118.700 -0.284 0.000 2.348 98 N HA 0.215 4.955 4.740 -0.001 0.000 0.183 98 N C -0.205 175.134 175.510 -0.286 0.000 1.094 98 N CA 0.127 53.015 53.050 -0.270 0.000 0.885 98 N CB 0.427 38.822 38.487 -0.154 0.000 1.065 98 N HN 0.010 nan 8.380 nan 0.000 0.472 99 L N 1.233 122.337 121.223 -0.198 0.000 3.865 99 L HA -0.261 4.078 4.340 -0.001 0.000 0.408 99 L C -0.675 176.278 176.870 0.138 0.000 1.209 99 L CA 0.183 55.014 54.840 -0.015 0.000 0.940 99 L CB -1.645 40.300 42.059 -0.189 0.000 1.971 99 L HN 0.366 nan 8.230 nan 0.000 0.899 100 D N 0.077 120.523 120.400 0.078 0.000 2.313 100 D HA 0.416 5.056 4.640 -0.001 0.000 0.247 100 D C 0.837 177.227 176.300 0.151 0.000 1.094 100 D CA -0.219 53.845 54.000 0.106 0.000 0.925 100 D CB 0.544 41.366 40.800 0.036 0.000 1.188 100 D HN 0.167 nan 8.370 nan 0.000 0.430 101 R N 1.248 121.802 120.500 0.090 0.000 3.416 101 R HA -0.221 4.119 4.340 -0.001 0.000 0.263 101 R C -0.903 175.432 176.300 0.059 0.000 1.053 101 R CA 0.577 56.667 56.100 -0.018 0.000 0.705 101 R CB -1.549 28.720 30.300 -0.050 0.000 1.124 101 R HN 0.488 nan 8.270 nan 0.000 0.444 102 D N 1.179 121.661 120.400 0.138 0.000 2.498 102 D HA 0.296 4.936 4.640 -0.001 0.000 0.229 102 D C -0.103 176.183 176.300 -0.024 0.000 1.188 102 D CA 0.220 54.295 54.000 0.124 0.000 1.028 102 D CB 0.197 41.160 40.800 0.273 0.000 1.087 102 D HN 0.367 nan 8.370 nan 0.000 0.510 103 I N 1.130 121.630 120.570 -0.117 0.000 2.918 103 I HA 0.708 4.877 4.170 -0.001 0.000 0.301 103 I C -1.884 174.221 176.117 -0.020 0.000 1.312 103 I CA -0.716 60.545 61.300 -0.065 0.000 1.007 103 I CB 1.828 39.791 38.000 -0.062 0.000 1.281 103 I HN 0.333 nan 8.210 nan 0.000 0.440 104 A N 6.471 129.389 122.820 0.162 0.000 2.604 104 A HA 0.766 5.085 4.320 -0.001 0.000 0.295 104 A C -2.253 175.569 177.584 0.397 0.000 1.067 104 A CA -0.498 51.730 52.037 0.317 0.000 0.683 104 A CB 1.724 20.812 19.000 0.147 0.000 1.281 104 A HN 0.610 nan 8.150 nan 0.000 0.407 105 L N 1.197 122.717 121.223 0.496 0.000 2.362 105 L HA 0.732 5.071 4.340 -0.001 0.000 0.271 105 L C -0.583 176.569 176.870 0.470 0.000 1.002 105 L CA -0.440 54.675 54.840 0.458 0.000 0.818 105 L CB 2.183 44.489 42.059 0.410 0.000 1.298 105 L HN 0.808 nan 8.230 nan 0.000 0.420 106 M N 3.034 122.862 119.600 0.379 0.000 2.395 106 M HA 0.417 4.896 4.480 -0.001 0.000 0.307 106 M C -0.882 175.443 176.300 0.041 0.000 1.091 106 M CA -0.546 54.884 55.300 0.217 0.000 0.919 106 M CB 2.674 35.357 32.600 0.138 0.000 1.662 106 M HN 0.323 nan 8.290 nan 0.000 0.440 107 K N 3.883 124.178 120.400 -0.174 0.000 2.265 107 K HA 0.581 4.900 4.320 -0.001 0.000 0.267 107 K C -1.228 175.193 176.600 -0.299 0.000 0.994 107 K CA -0.496 55.446 56.287 -0.575 0.000 0.860 107 K CB 0.949 32.923 32.500 -0.875 0.000 1.099 107 K HN 0.730 nan 8.250 nan 0.000 0.448 108 L N 4.782 125.848 121.223 -0.261 0.000 2.456 108 L HA 0.092 4.431 4.340 -0.001 0.000 0.272 108 L C 1.469 178.254 176.870 -0.141 0.000 1.189 108 L CA -0.112 54.645 54.840 -0.138 0.000 0.846 108 L CB 0.527 42.532 42.059 -0.089 0.000 1.111 108 L HN 0.734 nan 8.230 nan 0.000 0.475 109 K N 1.329 121.677 120.400 -0.088 0.000 2.147 109 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 109 K C 0.103 176.660 176.600 -0.071 0.000 1.049 109 K CA 1.396 57.640 56.287 -0.073 0.000 0.936 109 K CB 0.097 32.569 32.500 -0.047 0.000 0.722 109 K HN 0.476 nan 8.250 nan 0.000 0.446 110 K N 0.438 120.798 120.400 -0.067 0.000 2.464 110 K HA 0.269 4.588 4.320 -0.001 0.000 0.253 110 K C -2.762 173.795 176.600 -0.073 0.000 0.933 110 K CA -2.108 54.141 56.287 -0.063 0.000 0.801 110 K CB 2.324 34.796 32.500 -0.047 0.000 1.271 110 K HN -0.152 nan 8.250 nan 0.000 0.430 111 P HA -0.017 nan 4.420 nan 0.000 0.268 111 P C -0.247 176.978 177.300 -0.125 0.000 1.205 111 P CA -0.355 62.680 63.100 -0.108 0.000 0.771 111 P CB 0.590 32.218 31.700 -0.120 0.000 0.858 112 V N -0.047 119.780 119.914 -0.145 0.000 2.432 112 V HA 0.607 4.726 4.120 -0.001 0.000 0.275 112 V C 0.401 176.316 176.094 -0.299 0.000 1.043 112 V CA -1.129 61.094 62.300 -0.128 0.000 0.925 112 V CB 0.321 32.140 31.823 -0.006 0.000 0.985 112 V HN 0.679 nan 8.190 nan 0.000 0.466 113 A N 5.267 127.974 122.820 -0.187 0.000 2.454 113 A HA 0.634 4.954 4.320 -0.001 0.000 0.260 113 A C -0.168 177.358 177.584 -0.095 0.000 1.106 113 A CA -0.267 51.645 52.037 -0.208 0.000 0.780 113 A CB -0.383 18.572 19.000 -0.076 0.000 1.044 113 A HN 0.704 nan 8.150 nan 0.000 0.498 114 F N 1.833 121.809 119.950 0.043 0.000 2.444 114 F HA 0.457 4.983 4.527 -0.001 0.000 0.331 114 F C 1.337 177.197 175.800 0.100 0.000 1.167 114 F CA 0.371 58.411 58.000 0.067 0.000 1.262 114 F CB 0.871 39.885 39.000 0.023 0.000 1.196 114 F HN 0.755 nan 8.300 nan 0.000 0.583 115 S N -0.748 115.171 115.700 0.365 0.000 2.790 115 S HA 0.320 4.789 4.470 -0.001 0.000 0.292 115 S C -0.010 174.682 174.600 0.155 0.000 1.197 115 S CA -0.823 57.520 58.200 0.239 0.000 0.851 115 S CB 1.255 64.601 63.200 0.243 0.000 1.217 115 S HN 0.448 nan 8.310 nan 0.000 0.526 116 D N -0.048 120.358 120.400 0.010 0.000 2.310 116 D HA -0.008 4.631 4.640 -0.001 0.000 0.212 116 D C 0.552 176.557 176.300 -0.491 0.000 0.965 116 D CA 1.431 55.252 54.000 -0.298 0.000 0.879 116 D CB -0.216 40.272 40.800 -0.520 0.000 0.921 116 D HN 0.593 nan 8.370 nan 0.000 0.510 117 Y N -0.302 120.007 120.300 0.016 0.000 2.430 117 Y HA 0.350 4.899 4.550 -0.001 0.000 0.248 117 Y C 0.920 176.833 175.900 0.022 0.000 1.108 117 Y CA -0.203 57.889 58.100 -0.013 0.000 1.264 117 Y CB 1.052 39.503 38.460 -0.015 0.000 1.172 117 Y HN -0.209 nan 8.280 nan 0.000 0.520 118 I N 0.281 120.985 120.570 0.223 0.000 2.439 118 I HA 0.349 4.519 4.170 -0.001 0.000 0.285 118 I C -1.293 174.983 176.117 0.264 0.000 1.021 118 I CA -0.505 60.945 61.300 0.249 0.000 1.091 118 I CB 1.619 39.807 38.000 0.312 0.000 1.242 118 I HN 0.042 nan 8.210 nan 0.000 0.439 119 H N 6.719 125.805 119.070 0.026 0.000 3.087 119 H HA 0.357 4.912 4.556 -0.001 0.000 0.348 119 H C -2.795 172.542 175.328 0.016 0.000 1.092 119 H CA -0.954 54.971 56.048 -0.206 0.000 1.285 119 H CB 3.068 32.771 29.762 -0.098 0.000 1.875 119 H HN 0.234 nan 8.280 nan 0.000 0.512 120 P HA 0.043 nan 4.420 nan 0.000 0.271 120 P C -0.400 176.873 177.300 -0.045 0.000 1.218 120 P CA -0.155 62.930 63.100 -0.025 0.000 0.780 120 P CB 1.691 33.308 31.700 -0.139 0.000 0.901 121 V N 3.331 123.102 119.914 -0.240 0.000 2.904 121 V HA 0.189 4.308 4.120 -0.001 0.000 0.305 121 V C -0.060 175.795 176.094 -0.399 0.000 1.067 121 V CA -0.305 61.545 62.300 -0.749 0.000 1.044 121 V CB 1.053 32.151 31.823 -1.208 0.000 1.050 121 V HN 0.702 nan 8.190 nan 0.000 0.475 122 C N 5.701 124.728 119.300 -0.455 0.000 2.401 122 C HA 0.503 4.963 4.460 -0.001 0.000 0.365 122 C C 0.188 175.103 174.990 -0.126 0.000 1.250 122 C CA -0.976 57.840 59.018 -0.337 0.000 2.131 122 C CB 0.071 27.408 27.740 -0.671 0.000 2.445 122 C HN 0.726 nan 8.230 nan 0.000 0.550 123 L N 5.395 126.640 121.223 0.036 0.000 2.326 123 L HA 0.347 4.687 4.340 -0.001 0.000 0.278 123 L C -1.701 175.368 176.870 0.332 0.000 1.092 123 L CA -1.183 53.753 54.840 0.160 0.000 0.810 123 L CB 0.912 43.039 42.059 0.114 0.000 1.153 123 L HN 0.477 nan 8.230 nan 0.000 0.439 124 P HA 0.086 nan 4.420 nan 0.000 0.271 124 P C -1.449 175.923 177.300 0.120 0.000 1.216 124 P CA -0.476 62.709 63.100 0.141 0.000 0.776 124 P CB 0.796 32.491 31.700 -0.008 0.000 0.881 125 D N 0.881 121.252 120.400 -0.048 0.000 2.340 125 D HA 0.204 4.844 4.640 -0.001 0.000 0.251 125 D C 1.342 177.581 176.300 -0.102 0.000 1.080 125 D CA -0.926 53.096 54.000 0.035 0.000 0.971 125 D CB 0.773 41.575 40.800 0.003 0.000 1.137 125 D HN 0.199 nan 8.370 nan 0.000 0.475 126 R N -0.460 120.141 120.500 0.167 0.000 2.294 126 R HA -0.245 4.095 4.340 -0.001 0.000 0.250 126 R C 0.744 176.925 176.300 -0.199 0.000 1.181 126 R CA 1.711 57.908 56.100 0.163 0.000 1.016 126 R CB 0.067 30.541 30.300 0.290 0.000 0.869 126 R HN 0.620 nan 8.270 nan 0.000 0.476 127 E N -1.938 118.124 120.200 -0.230 0.000 2.421 127 E HA 0.104 4.453 4.350 -0.001 0.000 0.209 127 E C -0.456 175.966 176.600 -0.297 0.000 0.871 127 E CA 0.193 56.458 56.400 -0.225 0.000 1.064 127 E CB 1.114 30.741 29.700 -0.122 0.000 1.075 127 E HN 0.031 nan 8.360 nan 0.000 0.513 128 T N 1.885 116.223 114.554 -0.360 0.000 2.784 128 T HA 0.145 4.494 4.350 -0.001 0.000 0.291 128 T C 0.199 174.621 174.700 -0.464 0.000 0.942 128 T CA 0.383 62.222 62.100 -0.434 0.000 1.161 128 T CB 0.543 68.999 68.868 -0.686 0.000 0.885 128 T HN 0.088 nan 8.240 nan 0.000 0.534 129 L N 2.547 123.680 121.223 -0.150 0.000 1.973 129 L HA -0.127 4.212 4.340 -0.001 0.000 0.493 129 L C 0.814 177.551 176.870 -0.222 0.000 0.721 129 L CA 0.831 55.644 54.840 -0.046 0.000 3.138 129 L CB -1.191 40.830 42.059 -0.062 0.000 0.742 129 L HN 0.596 nan 8.230 nan 0.000 0.747 130 L N 2.174 123.218 121.223 -0.299 0.000 2.450 130 L HA 0.090 4.429 4.340 -0.001 0.000 0.256 130 L C 0.134 176.751 176.870 -0.422 0.000 1.374 130 L CA 0.754 55.372 54.840 -0.370 0.000 1.210 130 L CB -0.498 41.356 42.059 -0.341 0.000 1.394 130 L HN 0.301 nan 8.230 nan 0.000 0.438 131 Q N 1.652 121.096 119.800 -0.594 0.000 2.285 131 Q HA 0.466 4.806 4.340 -0.001 0.000 0.269 131 Q C -0.175 175.529 176.000 -0.492 0.000 1.030 131 Q CA -0.792 54.631 55.803 -0.633 0.000 0.788 131 Q CB 2.405 30.591 28.738 -0.921 0.000 1.266 131 Q HN 0.515 nan 8.270 nan 0.000 0.438 132 A N 1.582 124.232 122.820 -0.284 0.000 2.589 132 A HA 0.239 4.558 4.320 -0.001 0.000 0.259 132 A C 1.274 178.819 177.584 -0.065 0.000 1.000 132 A CA 1.625 53.565 52.037 -0.162 0.000 0.847 132 A CB -0.895 18.028 19.000 -0.128 0.000 0.885 132 A HN 1.140 nan 8.150 nan 0.000 0.508 133 G N 1.680 110.482 108.800 0.003 0.000 2.436 133 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.204 133 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.204 133 G C 0.090 175.112 174.900 0.204 0.000 1.026 133 G CA 0.017 45.178 45.100 0.103 0.000 0.658 133 G HN 0.795 nan 8.290 nan 0.000 0.499 134 Y N 2.753 123.011 120.300 -0.070 0.000 2.620 134 Y HA 0.476 5.025 4.550 -0.001 0.000 0.330 134 Y C 1.253 177.127 175.900 -0.044 0.000 1.186 134 Y CA -0.313 57.749 58.100 -0.064 0.000 1.467 134 Y CB 0.461 38.869 38.460 -0.086 0.000 1.262 134 Y HN 0.146 nan 8.280 nan 0.000 0.550 135 K N 1.977 122.419 120.400 0.069 0.000 2.118 135 K HA 0.654 4.974 4.320 -0.001 0.000 0.267 135 K C 0.339 176.918 176.600 -0.034 0.000 0.991 135 K CA -0.537 55.764 56.287 0.024 0.000 0.916 135 K CB 1.390 33.888 32.500 -0.004 0.000 1.041 135 K HN 0.864 nan 8.250 nan 0.000 0.455 136 G N 1.052 109.752 108.800 -0.167 0.000 2.630 136 G HA2 0.485 4.444 3.960 -0.001 0.000 0.296 136 G HA3 0.485 4.444 3.960 -0.001 0.000 0.296 136 G C -1.419 173.108 174.900 -0.620 0.000 1.285 136 G CA -0.676 44.023 45.100 -0.668 0.000 0.958 136 G HN 0.505 nan 8.290 nan 0.000 0.479 137 R N -0.092 120.081 120.500 -0.544 0.000 2.445 137 R HA 0.623 4.962 4.340 -0.001 0.000 0.308 137 R C -1.408 174.774 176.300 -0.197 0.000 0.961 137 R CA -0.423 55.538 56.100 -0.232 0.000 0.862 137 R CB 1.841 32.120 30.300 -0.035 0.000 1.144 137 R HN 0.295 nan 8.270 nan 0.000 0.447 138 V N 3.623 123.522 119.914 -0.026 0.000 2.495 138 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 138 V C -0.142 175.983 176.094 0.052 0.000 1.031 138 V CA -0.677 61.700 62.300 0.129 0.000 0.871 138 V CB 1.750 33.760 31.823 0.313 0.000 0.988 138 V HN 1.000 nan 8.190 nan 0.000 0.432 139 T N 0.641 115.208 114.554 0.022 0.000 2.916 139 T HA 0.982 5.331 4.350 -0.001 0.000 0.292 139 T C -0.090 174.540 174.700 -0.117 0.000 1.055 139 T CA -0.482 61.558 62.100 -0.101 0.000 1.009 139 T CB 2.208 70.952 68.868 -0.207 0.000 1.118 139 T HN 1.478 nan 8.240 nan 0.000 0.497 140 G N -0.528 108.121 108.800 -0.251 0.000 2.358 140 G HA2 0.340 4.299 3.960 -0.001 0.000 0.301 140 G HA3 0.340 4.299 3.960 -0.001 0.000 0.301 140 G C -1.068 173.718 174.900 -0.190 0.000 1.539 140 G CA -0.932 44.047 45.100 -0.201 0.000 0.893 140 G HN 0.699 nan 8.290 nan 0.000 0.636 141 W N 1.419 122.737 121.300 0.029 0.000 3.305 141 W HA 0.368 5.027 4.660 -0.001 0.000 0.392 141 W C 1.144 177.679 176.519 0.027 0.000 1.121 141 W CA -0.063 57.289 57.345 0.012 0.000 1.909 141 W CB 0.677 30.145 29.460 0.014 0.000 1.065 141 W HN 0.810 nan 8.180 nan 0.000 0.714 142 G N 1.371 110.304 108.800 0.221 0.000 2.653 142 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.265 142 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.265 142 G C 0.146 175.125 174.900 0.133 0.000 1.237 142 G CA -0.508 44.695 45.100 0.172 0.000 0.946 142 G HN -0.048 nan 8.290 nan 0.000 0.522 143 N N -0.866 117.918 118.700 0.139 0.000 2.232 143 N HA -0.042 4.698 4.740 -0.001 0.000 0.251 143 N C 1.416 176.994 175.510 0.113 0.000 1.242 143 N CA 0.075 53.212 53.050 0.146 0.000 0.837 143 N CB 0.711 39.328 38.487 0.216 0.000 1.079 143 N HN 0.356 nan 8.380 nan 0.000 0.461 144 L N 0.221 121.496 121.223 0.086 0.000 2.307 144 L HA 0.129 4.469 4.340 -0.001 0.000 0.211 144 L C 0.575 177.512 176.870 0.111 0.000 1.099 144 L CA 0.814 55.695 54.840 0.069 0.000 0.816 144 L CB -0.047 42.020 42.059 0.013 0.000 0.952 144 L HN 0.330 nan 8.230 nan 0.000 0.455 145 K N -0.513 119.997 120.400 0.182 0.000 2.443 145 K HA 0.172 4.492 4.320 -0.001 0.000 0.251 145 K C 0.359 177.074 176.600 0.192 0.000 0.972 145 K CA -0.418 55.980 56.287 0.184 0.000 0.833 145 K CB 2.285 34.916 32.500 0.218 0.000 1.317 145 K HN -0.202 nan 8.250 nan 0.000 0.441 146 E N 0.723 120.999 120.200 0.125 0.000 2.049 146 E HA -0.111 4.239 4.350 -0.001 0.000 0.198 146 E C -0.517 176.127 176.600 0.073 0.000 1.007 146 E CA 1.475 57.930 56.400 0.092 0.000 0.809 146 E CB 0.276 30.012 29.700 0.060 0.000 0.749 146 E HN 0.487 nan 8.360 nan 0.000 0.450 147 T N 1.462 116.043 114.554 0.045 0.000 2.949 147 T HA 0.221 4.570 4.350 -0.001 0.000 0.300 147 T C -0.440 174.252 174.700 -0.013 0.000 0.988 147 T CA -0.864 61.190 62.100 -0.077 0.000 0.993 147 T CB 0.597 69.405 68.868 -0.099 0.000 0.984 147 T HN 0.322 nan 8.240 nan 0.000 0.442 148 W N 2.457 123.772 121.300 0.024 0.000 2.090 148 W HA 0.597 5.256 4.660 -0.001 0.000 0.609 148 W C 0.520 177.051 176.519 0.019 0.000 1.671 148 W CA -0.835 56.523 57.345 0.023 0.000 1.756 148 W CB -0.315 29.161 29.460 0.026 0.000 2.998 148 W HN 0.312 nan 8.180 nan 0.000 0.761 149 K N 0.101 120.435 120.400 -0.109 0.000 2.191 149 K HA 0.036 4.355 4.320 -0.001 0.000 0.244 149 K C 1.075 177.365 176.600 -0.516 0.000 1.083 149 K CA 1.276 57.370 56.287 -0.322 0.000 0.800 149 K CB -0.231 32.075 32.500 -0.324 0.000 1.088 149 K HN 0.687 nan 8.250 nan 0.000 0.525 150 G N -0.431 107.615 108.800 -1.257 0.000 2.907 150 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.200 150 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.200 150 G C -0.270 174.163 174.900 -0.779 0.000 1.101 150 G CA -0.089 44.135 45.100 -1.460 0.000 0.806 150 G HN 0.463 nan 8.290 nan 0.000 0.640 151 Q N 1.927 121.298 119.800 -0.714 0.000 2.327 151 Q HA 0.356 4.695 4.340 -0.001 0.000 0.254 151 Q C -2.124 173.770 176.000 -0.177 0.000 0.952 151 Q CA -1.448 54.197 55.803 -0.264 0.000 0.884 151 Q CB 1.532 30.177 28.738 -0.156 0.000 1.224 151 Q HN 0.249 nan 8.270 nan 0.000 0.422 152 P HA 0.045 nan 4.420 nan 0.000 0.274 152 P C -0.454 176.850 177.300 0.008 0.000 1.256 152 P CA -0.212 62.878 63.100 -0.017 0.000 0.795 152 P CB 1.279 33.001 31.700 0.038 0.000 1.038 153 S N -0.612 115.092 115.700 0.007 0.000 2.452 153 S HA 0.140 4.610 4.470 -0.001 0.000 0.225 153 S C 0.879 175.508 174.600 0.048 0.000 1.057 153 S CA 0.183 58.390 58.200 0.011 0.000 0.949 153 S CB -0.208 62.986 63.200 -0.010 0.000 0.836 153 S HN 0.301 nan 8.310 nan 0.000 0.518 154 V N 2.645 122.572 119.914 0.022 0.000 2.735 154 V HA 0.464 4.583 4.120 -0.001 0.000 0.310 154 V C -0.455 175.577 176.094 -0.103 0.000 1.061 154 V CA -1.191 61.072 62.300 -0.061 0.000 0.913 154 V CB 1.808 33.513 31.823 -0.197 0.000 1.005 154 V HN 0.525 nan 8.190 nan 0.000 0.428 155 L N 4.830 125.915 121.223 -0.229 0.000 2.811 155 L HA -0.074 4.265 4.340 -0.001 0.000 0.304 155 L C 0.112 176.764 176.870 -0.363 0.000 1.227 155 L CA 1.271 55.749 54.840 -0.603 0.000 0.880 155 L CB 0.078 41.692 42.059 -0.742 0.000 1.169 155 L HN 0.648 nan 8.230 nan 0.000 0.498 156 Q N 4.133 123.740 119.800 -0.321 0.000 2.245 156 Q HA 0.548 4.887 4.340 -0.001 0.000 0.256 156 Q C -0.861 175.042 176.000 -0.162 0.000 0.942 156 Q CA -0.481 55.220 55.803 -0.171 0.000 0.896 156 Q CB 2.172 30.858 28.738 -0.087 0.000 1.272 156 Q HN 0.603 nan 8.270 nan 0.000 0.442 157 V N 2.206 122.058 119.914 -0.103 0.000 2.769 157 V HA 0.808 4.927 4.120 -0.001 0.000 0.312 157 V C -1.274 174.809 176.094 -0.018 0.000 1.061 157 V CA -0.673 61.579 62.300 -0.079 0.000 0.931 157 V CB 2.234 33.999 31.823 -0.095 0.000 1.010 157 V HN 0.550 nan 8.190 nan 0.000 0.433 158 V N 5.559 125.478 119.914 0.008 0.000 3.000 158 V HA 0.616 4.736 4.120 -0.001 0.000 0.300 158 V C -1.634 174.495 176.094 0.057 0.000 1.251 158 V CA -0.710 61.624 62.300 0.056 0.000 0.972 158 V CB 2.743 34.621 31.823 0.092 0.000 1.065 158 V HN 0.976 nan 8.190 nan 0.000 0.431 159 N N 5.948 124.699 118.700 0.084 0.000 2.444 159 N HA 0.668 5.407 4.740 -0.001 0.000 0.262 159 N C -1.104 174.444 175.510 0.064 0.000 0.974 159 N CA -0.154 52.927 53.050 0.052 0.000 0.933 159 N CB 1.799 40.326 38.487 0.066 0.000 1.137 159 N HN 0.616 nan 8.380 nan 0.000 0.498 160 L N 3.083 124.310 121.223 0.006 0.000 2.346 160 L HA 0.595 4.934 4.340 -0.001 0.000 0.274 160 L C -2.228 174.606 176.870 -0.060 0.000 1.007 160 L CA -1.958 52.832 54.840 -0.084 0.000 0.818 160 L CB 2.781 44.897 42.059 0.095 0.000 1.284 160 L HN 0.245 nan 8.230 nan 0.000 0.424 161 P HA 0.244 nan 4.420 nan 0.000 0.285 161 P C -0.493 176.763 177.300 -0.073 0.000 1.259 161 P CA -0.322 62.702 63.100 -0.126 0.000 0.794 161 P CB 1.174 32.744 31.700 -0.217 0.000 0.940 162 I N 2.748 123.301 120.570 -0.029 0.000 2.618 162 I HA 0.041 4.210 4.170 -0.001 0.000 0.284 162 I C 0.774 176.801 176.117 -0.150 0.000 1.146 162 I CA -0.058 61.158 61.300 -0.139 0.000 1.425 162 I CB 0.469 38.331 38.000 -0.230 0.000 1.383 162 I HN 0.072 nan 8.210 nan 0.000 0.562 163 V N 6.102 125.904 119.914 -0.186 0.000 2.617 163 V HA 0.134 4.253 4.120 -0.001 0.000 0.298 163 V C 0.301 176.270 176.094 -0.208 0.000 1.048 163 V CA -0.910 61.249 62.300 -0.236 0.000 0.964 163 V CB 1.609 33.173 31.823 -0.431 0.000 1.004 163 V HN 0.727 nan 8.190 nan 0.000 0.466 164 E N 4.789 124.878 120.200 -0.185 0.000 2.417 164 E HA 0.054 4.403 4.350 -0.001 0.000 0.261 164 E C 0.720 177.247 176.600 -0.122 0.000 1.000 164 E CA -0.196 56.124 56.400 -0.134 0.000 0.919 164 E CB 0.634 30.273 29.700 -0.102 0.000 0.955 164 E HN 0.488 nan 8.360 nan 0.000 0.455 165 R N 2.796 123.253 120.500 -0.071 0.000 2.168 165 R HA -0.201 4.138 4.340 -0.001 0.000 0.242 165 R C -0.529 175.763 176.300 -0.013 0.000 1.123 165 R CA 2.489 58.575 56.100 -0.024 0.000 0.928 165 R CB -1.772 28.530 30.300 0.004 0.000 0.873 165 R HN 0.553 nan 8.270 nan 0.000 0.434 166 P HA -0.149 nan 4.420 nan 0.000 0.216 166 P C 1.599 178.899 177.300 -0.000 0.000 1.154 166 P CA 1.603 64.704 63.100 0.002 0.000 0.865 166 P CB -0.158 31.539 31.700 -0.005 0.000 0.789 167 V N 0.167 120.048 119.914 -0.055 0.000 2.358 167 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 167 V C 3.032 179.083 176.094 -0.071 0.000 1.047 167 V CA 1.975 64.226 62.300 -0.081 0.000 1.035 167 V CB -1.677 30.022 31.823 -0.207 0.000 0.658 167 V HN 0.172 nan 8.190 nan 0.000 0.452 168 c N -0.030 118.497 118.600 -0.122 0.000 2.413 168 c HA -0.216 4.353 4.570 -0.001 0.000 0.277 168 c C 2.805 177.033 174.090 0.231 0.000 1.228 168 c CA 1.623 57.935 56.329 -0.029 0.000 1.731 168 c CB -0.963 41.518 42.510 -0.048 0.000 2.042 168 c HN 0.608 nan 8.230 nan 0.000 0.468 169 K N 0.701 121.208 120.400 0.178 0.000 2.032 169 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 169 K C 1.155 177.860 176.600 0.176 0.000 1.048 169 K CA 1.954 58.355 56.287 0.191 0.000 0.927 169 K CB -0.346 32.227 32.500 0.120 0.000 0.712 169 K HN 0.380 nan 8.250 nan 0.000 0.441 170 D N 0.130 120.611 120.400 0.134 0.000 2.371 170 D HA -0.051 4.588 4.640 -0.001 0.000 0.234 170 D C 1.432 177.834 176.300 0.171 0.000 1.049 170 D CA 0.703 54.780 54.000 0.127 0.000 0.907 170 D CB 0.332 41.187 40.800 0.091 0.000 0.891 170 D HN 0.345 nan 8.370 nan 0.000 0.531 171 S N -1.922 113.925 115.700 0.245 0.000 2.497 171 S HA 0.054 4.523 4.470 -0.001 0.000 0.218 171 S C 1.006 175.778 174.600 0.288 0.000 1.023 171 S CA -0.159 58.219 58.200 0.298 0.000 0.913 171 S CB 0.809 64.282 63.200 0.454 0.000 0.800 171 S HN 0.070 nan 8.310 nan 0.000 0.505 172 T N 0.153 114.888 114.554 0.301 0.000 2.906 172 T HA 0.504 4.854 4.350 -0.001 0.000 0.295 172 T C 0.242 175.037 174.700 0.158 0.000 1.075 172 T CA -0.822 61.434 62.100 0.260 0.000 1.005 172 T CB 1.706 70.798 68.868 0.373 0.000 1.136 172 T HN 0.139 nan 8.240 nan 0.000 0.498 173 R N 1.350 121.908 120.500 0.097 0.000 2.200 173 R HA 0.294 4.633 4.340 -0.001 0.000 0.208 173 R C 0.466 176.757 176.300 -0.015 0.000 1.033 173 R CA 0.386 56.507 56.100 0.036 0.000 1.000 173 R CB -0.044 30.263 30.300 0.012 0.000 0.906 173 R HN 0.559 nan 8.270 nan 0.000 0.462 174 I N 3.086 123.626 120.570 -0.051 0.000 2.421 174 I HA 0.002 4.171 4.170 -0.001 0.000 0.291 174 I C 0.674 176.728 176.117 -0.105 0.000 1.089 174 I CA -0.215 60.967 61.300 -0.197 0.000 1.354 174 I CB 0.281 37.943 38.000 -0.564 0.000 1.413 174 I HN 0.063 nan 8.210 nan 0.000 0.513 175 R N 6.862 127.308 120.500 -0.091 0.000 2.486 175 R HA -0.004 4.336 4.340 -0.001 0.000 0.304 175 R C -0.247 176.059 176.300 0.010 0.000 0.913 175 R CA -0.068 56.014 56.100 -0.029 0.000 1.124 175 R CB 0.318 30.588 30.300 -0.049 0.000 0.891 175 R HN 0.449 nan 8.270 nan 0.000 0.410 176 I N 3.359 123.982 120.570 0.087 0.000 3.021 176 I HA 0.274 4.444 4.170 -0.001 0.000 0.303 176 I C 0.978 177.164 176.117 0.116 0.000 1.044 176 I CA -0.125 61.271 61.300 0.160 0.000 1.266 176 I CB 1.016 39.158 38.000 0.237 0.000 1.447 176 I HN 0.902 nan 8.210 nan 0.000 0.593 177 T N -1.723 112.916 114.554 0.141 0.000 2.841 177 T HA 0.370 4.719 4.350 -0.001 0.000 0.296 177 T C 0.133 174.890 174.700 0.096 0.000 1.166 177 T CA -0.642 61.513 62.100 0.091 0.000 1.007 177 T CB 1.341 70.248 68.868 0.065 0.000 1.253 177 T HN 0.437 nan 8.240 nan 0.000 0.511 178 D N 0.338 120.763 120.400 0.043 0.000 2.264 178 D HA -0.027 4.613 4.640 -0.001 0.000 0.208 178 D C 1.386 177.673 176.300 -0.022 0.000 0.966 178 D CA 0.594 54.592 54.000 -0.003 0.000 0.864 178 D CB -0.081 40.692 40.800 -0.044 0.000 0.933 178 D HN 0.448 nan 8.370 nan 0.000 0.499 179 N N 0.022 118.744 118.700 0.038 0.000 2.515 179 N HA 0.065 4.805 4.740 -0.001 0.000 0.191 179 N C 0.010 175.647 175.510 0.211 0.000 1.182 179 N CA 0.517 53.616 53.050 0.081 0.000 0.879 179 N CB 0.284 38.799 38.487 0.047 0.000 0.984 179 N HN 0.331 nan 8.380 nan 0.000 0.453 180 M N -0.129 119.620 119.600 0.249 0.000 2.667 180 M HA 0.483 4.962 4.480 -0.001 0.000 0.286 180 M C -1.224 175.311 176.300 0.392 0.000 1.270 180 M CA -1.028 54.444 55.300 0.287 0.000 0.826 180 M CB 2.574 35.356 32.600 0.305 0.000 1.743 180 M HN -0.097 nan 8.290 nan 0.000 0.460 181 F N -0.068 120.001 119.950 0.198 0.000 2.668 181 F HA 0.815 5.342 4.527 -0.001 0.000 0.309 181 F C -1.301 174.428 175.800 -0.118 0.000 1.117 181 F CA -1.584 56.444 58.000 0.047 0.000 0.951 181 F CB 0.712 39.712 39.000 -0.001 0.000 1.323 181 F HN 0.882 nan 8.300 nan 0.000 0.451 182 c N 2.080 120.694 118.600 0.023 0.000 2.667 182 c HA 1.040 5.610 4.570 -0.001 0.000 0.323 182 c C -0.532 173.461 174.090 -0.162 0.000 1.214 182 c CA 0.092 56.221 56.329 -0.333 0.000 1.721 182 c CB 0.737 42.714 42.510 -0.889 0.000 2.275 182 c HN 1.681 nan 8.230 nan 0.000 0.491 183 A N 1.539 124.253 122.820 -0.176 0.000 2.515 183 A HA 0.758 5.077 4.320 -0.001 0.000 0.298 183 A C -1.476 176.143 177.584 0.058 0.000 1.059 183 A CA -0.523 51.430 52.037 -0.139 0.000 0.698 183 A CB 0.661 19.445 19.000 -0.359 0.000 1.289 183 A HN 0.917 nan 8.150 nan 0.000 0.404 184 Y N 1.087 121.498 120.300 0.185 0.000 2.326 184 Y HA 0.248 4.797 4.550 -0.001 0.000 0.333 184 Y C 1.542 177.579 175.900 0.229 0.000 1.240 184 Y CA 0.159 58.362 58.100 0.172 0.000 1.365 184 Y CB 1.006 39.526 38.460 0.099 0.000 1.289 184 Y HN 0.726 nan 8.280 nan 0.000 0.548 185 K N 1.168 121.810 120.400 0.403 0.000 2.418 185 K HA 0.001 4.320 4.320 -0.001 0.000 0.195 185 K C -0.096 176.621 176.600 0.194 0.000 1.035 185 K CA 0.172 56.661 56.287 0.336 0.000 1.003 185 K CB -0.045 32.610 32.500 0.257 0.000 0.793 185 K HN 0.612 nan 8.250 nan 0.000 0.494 186 K N 1.678 121.883 120.400 -0.325 0.000 3.123 186 K HA -0.265 4.054 4.320 -0.001 0.000 0.482 186 K C -0.025 176.231 176.600 -0.572 0.000 2.315 186 K CA 1.121 57.068 56.287 -0.566 0.000 1.724 186 K CB -0.182 31.717 32.500 -1.002 0.000 0.909 186 K HN 0.398 nan 8.250 nan 0.000 0.358 187 R N -0.063 120.271 120.500 -0.276 0.000 2.885 187 R HA 0.828 5.167 4.340 -0.001 0.000 0.260 187 R C -0.396 176.003 176.300 0.165 0.000 1.107 187 R CA -0.686 55.435 56.100 0.034 0.000 0.978 187 R CB 2.164 32.480 30.300 0.027 0.000 1.227 187 R HN 0.853 nan 8.270 nan 0.000 0.473 188 G N 0.313 109.241 108.800 0.213 0.000 2.329 188 G HA2 0.323 4.282 3.960 -0.001 0.000 0.308 188 G HA3 0.323 4.282 3.960 -0.001 0.000 0.308 188 G C -2.207 172.808 174.900 0.192 0.000 1.587 188 G CA -0.203 45.012 45.100 0.191 0.000 0.978 188 G HN 0.848 nan 8.290 nan 0.000 0.685 189 D N -0.729 119.766 120.400 0.158 0.000 2.751 189 D HA 0.676 5.316 4.640 -0.001 0.000 0.236 189 D C 0.315 176.699 176.300 0.141 0.000 1.196 189 D CA 0.666 54.763 54.000 0.162 0.000 0.741 189 D CB 1.311 42.184 40.800 0.120 0.000 1.474 189 D HN 1.296 nan 8.370 nan 0.000 0.452 190 A N 0.893 123.805 122.820 0.154 0.000 2.346 190 A HA 0.628 4.948 4.320 -0.001 0.000 0.255 190 A C 0.324 177.960 177.584 0.086 0.000 1.113 190 A CA 0.128 52.233 52.037 0.114 0.000 0.798 190 A CB 0.347 19.405 19.000 0.096 0.000 1.073 190 A HN 0.870 nan 8.150 nan 0.000 0.502 191 c N -1.453 117.201 118.600 0.089 0.000 3.316 191 c HA 0.513 5.083 4.570 -0.001 0.000 0.360 191 c C -0.142 174.011 174.090 0.106 0.000 1.560 191 c CA -0.570 55.816 56.329 0.094 0.000 1.229 191 c CB 0.452 43.026 42.510 0.107 0.000 1.823 191 c HN 0.991 nan 8.230 nan 0.000 0.440 192 E N 0.170 120.437 120.200 0.112 0.000 2.568 192 E HA 0.313 4.662 4.350 -0.001 0.000 0.262 192 E C 1.090 177.771 176.600 0.136 0.000 0.961 192 E CA 1.834 58.306 56.400 0.120 0.000 0.945 192 E CB 0.200 29.968 29.700 0.113 0.000 0.924 192 E HN 1.323 nan 8.360 nan 0.000 0.467 193 G N 3.784 112.669 108.800 0.143 0.000 2.195 193 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.246 193 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.246 193 G C 0.569 175.574 174.900 0.175 0.000 0.984 193 G CA 0.286 45.480 45.100 0.156 0.000 0.633 193 G HN 0.651 nan 8.290 nan 0.000 0.525 194 D N 0.762 121.254 120.400 0.153 0.000 2.367 194 D HA 0.196 4.835 4.640 -0.001 0.000 0.207 194 D C 1.322 177.701 176.300 0.133 0.000 1.034 194 D CA 0.613 54.697 54.000 0.141 0.000 0.861 194 D CB 0.216 41.083 40.800 0.112 0.000 0.943 194 D HN 0.368 nan 8.370 nan 0.000 0.515 195 S N -0.378 115.411 115.700 0.147 0.000 2.554 195 S HA 0.265 4.734 4.470 -0.001 0.000 0.290 195 S C 1.592 176.247 174.600 0.092 0.000 1.309 195 S CA 0.849 59.140 58.200 0.152 0.000 1.047 195 S CB 0.894 64.284 63.200 0.317 0.000 0.828 195 S HN 0.468 nan 8.310 nan 0.000 0.509 196 G N 1.652 110.475 108.800 0.039 0.000 2.234 196 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.260 196 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.260 196 G C 0.411 175.383 174.900 0.120 0.000 0.987 196 G CA -0.006 45.122 45.100 0.047 0.000 0.625 196 G HN 1.169 nan 8.290 nan 0.000 0.532 197 G N 1.025 109.907 108.800 0.137 0.000 2.527 197 G HA2 0.562 4.521 3.960 -0.001 0.000 0.248 197 G HA3 0.562 4.521 3.960 -0.001 0.000 0.248 197 G C -1.881 173.152 174.900 0.221 0.000 1.231 197 G CA -0.209 44.992 45.100 0.169 0.000 0.838 197 G HN 0.345 nan 8.290 nan 0.000 0.570 198 P HA 0.239 nan 4.420 nan 0.000 0.290 198 P C -1.275 176.238 177.300 0.355 0.000 1.276 198 P CA -0.508 62.773 63.100 0.301 0.000 0.808 198 P CB 1.397 33.276 31.700 0.298 0.000 0.966 199 F N 5.570 125.676 119.950 0.259 0.000 2.293 199 F HA 0.329 4.855 4.527 -0.001 0.000 0.370 199 F C -0.366 175.561 175.800 0.212 0.000 1.090 199 F CA -0.684 57.456 58.000 0.234 0.000 1.133 199 F CB 0.449 39.582 39.000 0.221 0.000 1.360 199 F HN 0.130 nan 8.300 nan 0.000 0.489 200 V N 4.180 124.108 119.914 0.025 0.000 2.850 200 V HA 0.701 4.820 4.120 -0.001 0.000 0.315 200 V C -0.421 175.742 176.094 0.114 0.000 1.064 200 V CA -0.857 61.533 62.300 0.151 0.000 0.979 200 V CB 1.924 33.920 31.823 0.289 0.000 1.039 200 V HN 0.800 nan 8.190 nan 0.000 0.452 201 M N 2.185 121.909 119.600 0.207 0.000 2.631 201 M HA 0.577 5.057 4.480 -0.001 0.000 0.288 201 M C -0.917 175.336 176.300 -0.078 0.000 1.260 201 M CA -0.680 54.663 55.300 0.072 0.000 0.842 201 M CB 2.813 35.423 32.600 0.017 0.000 1.743 201 M HN 0.743 nan 8.290 nan 0.000 0.461 202 K N 0.562 120.728 120.400 -0.389 0.000 2.425 202 K HA 0.415 4.734 4.320 -0.001 0.000 0.259 202 K C -0.108 176.299 176.600 -0.321 0.000 0.978 202 K CA -0.180 55.712 56.287 -0.657 0.000 0.883 202 K CB 1.835 33.609 32.500 -1.208 0.000 1.110 202 K HN 0.734 nan 8.250 nan 0.000 0.436 203 S N 3.581 119.190 115.700 -0.151 0.000 2.288 203 S HA -0.140 4.329 4.470 -0.001 0.000 0.174 203 S C 0.766 175.286 174.600 -0.133 0.000 1.328 203 S CA 1.538 59.674 58.200 -0.106 0.000 2.112 203 S CB -0.245 62.941 63.200 -0.024 0.000 0.609 203 S HN 0.987 nan 8.310 nan 0.000 0.358 204 N N 1.512 120.196 118.700 -0.026 0.000 2.178 204 N HA -0.329 4.411 4.740 -0.001 0.000 0.229 204 N C -0.051 175.433 175.510 -0.042 0.000 1.390 204 N CA 1.856 54.896 53.050 -0.016 0.000 0.820 204 N CB -2.478 36.023 38.487 0.023 0.000 1.303 204 N HN 0.714 nan 8.380 nan 0.000 0.628 205 N N -2.942 115.705 118.700 -0.088 0.000 2.800 205 N HA -0.216 4.524 4.740 -0.001 0.000 0.250 205 N C -0.659 174.733 175.510 -0.197 0.000 1.078 205 N CA 1.281 54.237 53.050 -0.156 0.000 0.804 205 N CB -0.980 37.450 38.487 -0.095 0.000 1.135 205 N HN 0.600 nan 8.380 nan 0.000 0.565 206 R N -0.662 119.749 120.500 -0.149 0.000 2.500 206 R HA 0.310 4.649 4.340 -0.001 0.000 0.275 206 R C -0.514 175.589 176.300 -0.327 0.000 1.051 206 R CA -0.324 55.651 56.100 -0.207 0.000 1.088 206 R CB 0.512 30.650 30.300 -0.269 0.000 1.063 206 R HN 0.152 nan 8.270 nan 0.000 0.511 207 W N 2.571 123.688 121.300 -0.305 0.000 2.308 207 W HA 0.254 4.914 4.660 -0.001 0.000 0.311 207 W C -0.620 175.582 176.519 -0.527 0.000 1.088 207 W CA -0.152 57.018 57.345 -0.291 0.000 1.309 207 W CB 0.522 29.844 29.460 -0.230 0.000 1.229 207 W HN 0.428 nan 8.180 nan 0.000 0.427 208 Y N 1.477 121.772 120.300 -0.008 0.000 2.387 208 Y HA 0.233 4.782 4.550 -0.001 0.000 0.336 208 Y C 0.380 176.272 175.900 -0.012 0.000 1.067 208 Y CA -1.089 56.979 58.100 -0.053 0.000 1.114 208 Y CB 1.549 39.976 38.460 -0.055 0.000 1.208 208 Y HN 0.282 nan 8.280 nan 0.000 0.458 209 Q N 3.244 123.115 119.800 0.118 0.000 2.421 209 Q HA 0.213 4.552 4.340 -0.001 0.000 0.242 209 Q C -0.023 176.110 176.000 0.221 0.000 1.024 209 Q CA -0.495 55.392 55.803 0.141 0.000 0.891 209 Q CB 0.587 29.366 28.738 0.069 0.000 1.222 209 Q HN 0.758 nan 8.270 nan 0.000 0.483 210 M N 1.700 121.470 119.600 0.283 0.000 2.248 210 M HA 0.254 4.733 4.480 -0.001 0.000 0.265 210 M C 0.880 177.410 176.300 0.383 0.000 1.079 210 M CA 0.829 56.286 55.300 0.262 0.000 1.150 210 M CB -0.510 32.212 32.600 0.204 0.000 1.366 210 M HN 0.566 nan 8.290 nan 0.000 0.433 211 G N -0.101 109.024 108.800 0.542 0.000 2.730 211 G HA2 0.742 4.701 3.960 -0.001 0.000 0.289 211 G HA3 0.742 4.701 3.960 -0.001 0.000 0.289 211 G C -1.368 173.751 174.900 0.366 0.000 1.341 211 G CA -0.581 44.779 45.100 0.433 0.000 0.932 211 G HN 0.151 nan 8.290 nan 0.000 0.481 212 I N 0.468 121.180 120.570 0.236 0.000 2.498 212 I HA 0.227 4.396 4.170 -0.001 0.000 0.290 212 I C -0.146 176.027 176.117 0.093 0.000 1.032 212 I CA -1.027 60.394 61.300 0.200 0.000 1.073 212 I CB 2.471 40.551 38.000 0.134 0.000 1.251 212 I HN 0.115 nan 8.210 nan 0.000 0.426 213 V N 5.363 125.315 119.914 0.063 0.000 2.452 213 V HA -0.049 4.070 4.120 -0.001 0.000 0.286 213 V C 0.868 176.920 176.094 -0.070 0.000 0.995 213 V CA 0.743 62.929 62.300 -0.190 0.000 1.116 213 V CB 0.471 32.256 31.823 -0.062 0.000 0.954 213 V HN 0.964 nan 8.190 nan 0.000 0.473 214 S N 5.875 121.507 115.700 -0.113 0.000 2.860 214 S HA 0.338 4.807 4.470 -0.001 0.000 0.181 214 S C 0.231 175.030 174.600 0.332 0.000 0.763 214 S CA -0.051 58.267 58.200 0.196 0.000 0.829 214 S CB 0.429 63.759 63.200 0.218 0.000 0.793 214 S HN 0.851 nan 8.310 nan 0.000 0.614 215 W N 0.293 121.622 121.300 0.048 0.000 3.060 215 W HA 0.704 5.363 4.660 -0.001 0.000 0.346 215 W C -0.278 176.289 176.519 0.080 0.000 1.194 215 W CA -0.489 56.867 57.345 0.017 0.000 1.105 215 W CB 0.416 29.858 29.460 -0.030 0.000 1.487 215 W HN 0.681 nan 8.180 nan 0.000 0.592 216 G N -0.050 108.991 108.800 0.402 0.000 2.349 216 G HA2 0.355 4.314 3.960 -0.001 0.000 0.294 216 G HA3 0.355 4.314 3.960 -0.001 0.000 0.294 216 G C -1.934 173.174 174.900 0.347 0.000 1.380 216 G CA -0.872 44.368 45.100 0.234 0.000 0.811 216 G HN 0.521 nan 8.290 nan 0.000 0.519 220 c N 0.731 119.366 118.600 0.060 0.000 3.202 220 c HA 0.751 5.320 4.570 -0.001 0.000 0.237 220 c C 0.107 174.230 174.090 0.055 0.000 2.183 220 c CA -0.447 55.920 56.329 0.064 0.000 1.352 220 c CB -1.210 41.347 42.510 0.078 0.000 2.502 220 c HN 0.560 nan 8.230 nan 0.000 0.524 221 R N 0.442 120.941 120.500 -0.001 0.000 2.907 221 R HA 0.111 4.450 4.340 -0.001 0.000 0.246 221 R C -1.956 174.309 176.300 -0.058 0.000 1.082 221 R CA -0.535 55.556 56.100 -0.014 0.000 1.003 221 R CB 0.765 31.065 30.300 0.000 0.000 1.261 221 R HN 0.266 nan 8.270 nan 0.000 0.474 222 D N 1.454 121.830 120.400 -0.039 0.000 2.342 222 D HA 0.201 4.840 4.640 -0.001 0.000 0.260 222 D C 1.042 177.299 176.300 -0.073 0.000 1.278 222 D CA 1.756 55.724 54.000 -0.054 0.000 0.910 222 D CB 1.303 42.094 40.800 -0.016 0.000 1.079 222 D HN 0.849 nan 8.370 nan 0.000 0.496 223 G N 2.837 111.535 108.800 -0.170 0.000 2.545 223 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.195 223 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.195 223 G C 0.329 175.066 174.900 -0.272 0.000 1.009 223 G CA -0.492 44.525 45.100 -0.139 0.000 0.703 223 G HN 0.357 nan 8.290 nan 0.000 0.479 224 K N 0.269 120.482 120.400 -0.311 0.000 2.106 224 K HA 0.791 5.110 4.320 -0.001 0.000 0.246 224 K C -0.972 175.267 176.600 -0.601 0.000 0.987 224 K CA -0.552 55.600 56.287 -0.226 0.000 0.904 224 K CB 1.045 33.534 32.500 -0.018 0.000 1.071 224 K HN 0.319 nan 8.250 nan 0.000 0.453 225 Y N -1.505 118.780 120.300 -0.024 0.000 2.524 225 Y HA 0.413 4.963 4.550 -0.001 0.000 0.347 225 Y C 0.710 176.436 175.900 -0.290 0.000 1.005 225 Y CA -1.131 56.873 58.100 -0.160 0.000 1.025 225 Y CB 2.130 40.426 38.460 -0.274 0.000 1.275 225 Y HN 0.711 nan 8.280 nan 0.000 0.460 226 G N 1.177 109.943 108.800 -0.056 0.000 2.444 226 G HA2 0.463 4.422 3.960 -0.001 0.000 0.268 226 G HA3 0.463 4.422 3.960 -0.001 0.000 0.268 226 G C -1.471 173.201 174.900 -0.379 0.000 1.203 226 G CA -0.219 44.797 45.100 -0.139 0.000 0.835 226 G HN 0.338 nan 8.290 nan 0.000 0.543 227 F N 0.826 120.409 119.950 -0.611 0.000 2.411 227 F HA 0.457 4.984 4.527 -0.001 0.000 0.352 227 F C -0.543 174.869 175.800 -0.647 0.000 1.123 227 F CA -0.583 57.031 58.000 -0.643 0.000 1.044 227 F CB 1.675 39.932 39.000 -1.237 0.000 1.135 227 F HN 0.282 nan 8.300 nan 0.000 0.461 228 Y N 0.391 120.310 120.300 -0.635 0.000 2.409 228 Y HA 0.436 4.985 4.550 -0.001 0.000 0.339 228 Y C 0.472 176.030 175.900 -0.571 0.000 1.033 228 Y CA -1.732 55.971 58.100 -0.661 0.000 1.094 228 Y CB 1.256 39.071 38.460 -1.076 0.000 1.210 228 Y HN 0.414 nan 8.280 nan 0.000 0.456 229 T N 2.811 117.311 114.554 -0.089 0.000 2.870 229 T HA -0.034 4.315 4.350 -0.001 0.000 0.300 229 T C 0.049 174.815 174.700 0.111 0.000 0.989 229 T CA -0.165 61.961 62.100 0.044 0.000 1.139 229 T CB -0.113 68.808 68.868 0.089 0.000 0.920 229 T HN 0.498 nan 8.240 nan 0.000 0.537 230 H N 4.619 123.781 119.070 0.153 0.000 3.356 230 H HA 0.103 4.659 4.556 -0.001 0.000 0.260 230 H C 1.183 176.645 175.328 0.224 0.000 1.570 230 H CA -0.301 55.926 56.048 0.299 0.000 1.547 230 H CB -0.237 29.684 29.762 0.265 0.000 1.774 230 H HN 0.401 nan 8.280 nan 0.000 0.542 231 V N 5.240 125.309 119.914 0.259 0.000 2.252 231 V HA -0.343 3.776 4.120 -0.001 0.000 0.249 231 V C 2.304 178.563 176.094 0.275 0.000 1.056 231 V CA 2.069 64.513 62.300 0.241 0.000 1.022 231 V CB -0.923 31.037 31.823 0.228 0.000 0.641 231 V HN 0.618 nan 8.190 nan 0.000 0.445 232 F N 1.257 121.316 119.950 0.181 0.000 2.176 232 F HA -0.262 4.264 4.527 -0.001 0.000 0.301 232 F C 2.388 178.312 175.800 0.206 0.000 1.071 232 F CA 1.879 59.988 58.000 0.182 0.000 1.289 232 F CB -0.346 38.749 39.000 0.159 0.000 1.028 232 F HN 0.060 nan 8.300 nan 0.000 0.494 233 R N -0.528 119.985 120.500 0.021 0.000 2.052 233 R HA -0.030 4.309 4.340 -0.001 0.000 0.226 233 R C 2.038 178.270 176.300 -0.114 0.000 1.145 233 R CA 1.094 57.077 56.100 -0.195 0.000 0.952 233 R CB -0.697 29.552 30.300 -0.085 0.000 0.847 233 R HN 0.215 nan 8.270 nan 0.000 0.431 234 L N 2.071 123.295 121.223 0.000 0.000 2.549 234 L HA -0.105 4.234 4.340 -0.001 0.000 0.230 234 L C 2.168 179.118 176.870 0.134 0.000 1.162 234 L CA 1.321 56.176 54.840 0.025 0.000 0.834 234 L CB -0.918 41.124 42.059 -0.029 0.000 0.947 234 L HN 0.264 nan 8.230 nan 0.000 0.452 235 K N 0.402 120.839 120.400 0.062 0.000 2.089 235 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 235 K C 1.912 178.539 176.600 0.045 0.000 1.048 235 K CA 1.286 57.610 56.287 0.062 0.000 0.926 235 K CB 0.243 32.762 32.500 0.031 0.000 0.714 235 K HN 0.129 nan 8.250 nan 0.000 0.448 236 K N -0.118 120.295 120.400 0.022 0.000 2.160 236 K HA -0.213 4.106 4.320 -0.001 0.000 0.206 236 K C 1.736 178.393 176.600 0.096 0.000 1.047 236 K CA 1.570 57.877 56.287 0.032 0.000 0.930 236 K CB -0.576 31.935 32.500 0.019 0.000 0.720 236 K HN 0.468 nan 8.250 nan 0.000 0.450 237 W N 1.657 122.944 121.300 -0.021 0.000 2.444 237 W HA 0.000 4.660 4.660 -0.001 0.000 0.308 237 W C 1.843 178.341 176.519 -0.035 0.000 1.183 237 W CA 0.789 58.145 57.345 0.019 0.000 1.340 237 W CB -0.363 29.168 29.460 0.118 0.000 1.138 237 W HN -0.106 nan 8.180 nan 0.000 0.510 238 I N 0.843 121.384 120.570 -0.049 0.000 2.118 238 I HA -0.417 3.752 4.170 -0.001 0.000 0.241 238 I C 2.656 178.502 176.117 -0.452 0.000 1.070 238 I CA 2.197 63.276 61.300 -0.369 0.000 1.327 238 I CB -0.984 36.973 38.000 -0.072 0.000 1.034 238 I HN 0.159 nan 8.210 nan 0.000 0.405 239 Q N 1.198 120.844 119.800 -0.257 0.000 2.124 239 Q HA -0.268 4.071 4.340 -0.001 0.000 0.202 239 Q C 2.253 178.079 176.000 -0.290 0.000 0.977 239 Q CA 1.754 57.409 55.803 -0.247 0.000 0.850 239 Q CB -0.003 28.660 28.738 -0.125 0.000 0.901 239 Q HN 0.366 nan 8.270 nan 0.000 0.429 240 K N -0.056 120.181 120.400 -0.272 0.000 1.991 240 K HA -0.157 4.163 4.320 -0.001 0.000 0.212 240 K C 1.898 178.272 176.600 -0.376 0.000 1.049 240 K CA 1.878 58.014 56.287 -0.252 0.000 0.932 240 K CB -0.260 32.133 32.500 -0.177 0.000 0.717 240 K HN 0.290 nan 8.250 nan 0.000 0.441 241 V N -0.790 118.755 119.914 -0.616 0.000 3.078 241 V HA -0.088 4.031 4.120 -0.001 0.000 0.265 241 V C 1.905 177.508 176.094 -0.819 0.000 1.122 241 V CA 1.217 63.081 62.300 -0.727 0.000 1.141 241 V CB -0.613 30.597 31.823 -1.022 0.000 0.735 241 V HN 0.282 nan 8.190 nan 0.000 0.498 242 I N 0.981 121.054 120.570 -0.828 0.000 2.617 242 I HA -0.080 4.089 4.170 -0.001 0.000 0.256 242 I C 2.152 177.994 176.117 -0.458 0.000 1.167 242 I CA 1.740 62.435 61.300 -1.007 0.000 1.469 242 I CB -0.251 37.211 38.000 -0.897 0.000 1.098 242 I HN 0.362 nan 8.210 nan 0.000 0.436 243 D N 1.230 121.453 120.400 -0.294 0.000 2.363 243 D HA -0.079 4.561 4.640 -0.001 0.000 0.226 243 D C 0.690 176.968 176.300 -0.037 0.000 1.020 243 D CA 0.135 54.067 54.000 -0.114 0.000 0.892 243 D CB 0.200 40.950 40.800 -0.083 0.000 0.900 243 D HN 0.421 nan 8.370 nan 0.000 0.531 244 Q N -1.963 117.769 119.800 -0.114 0.000 0.749 244 Q HA -0.318 4.022 4.340 -0.001 0.000 0.182 244 Q C 0.034 176.134 176.000 0.168 0.000 1.126 244 Q CA 0.556 56.351 55.803 -0.013 0.000 0.197 244 Q CB -1.229 27.620 28.738 0.185 0.000 5.540 244 Q HN 0.179 nan 8.270 nan 0.000 0.300 245 F N 0.000 119.981 119.950 0.052 0.000 2.286 245 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 245 F CA 0.000 58.061 58.000 0.102 0.000 1.383 245 F CB 0.000 39.042 39.000 0.069 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574