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 2bvs_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDACEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGCRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 5.739 125.688 119.914 0.058 0.000 2.472 17 V HA 0.480 4.591 4.120 -0.016 0.000 0.290 17 V C 0.711 176.839 176.094 0.057 0.000 1.037 17 V CA -0.322 62.010 62.300 0.053 0.000 0.908 17 V CB 1.402 33.256 31.823 0.053 0.000 0.985 17 V HN 0.857 nan 8.190 nan 0.000 0.454 18 E N 1.465 121.691 120.200 0.044 0.000 2.637 18 E HA -0.176 4.164 4.350 -0.016 0.000 0.265 18 E C 0.504 177.132 176.600 0.046 0.000 1.073 18 E CA 1.056 57.482 56.400 0.043 0.000 0.778 18 E CB -1.304 28.426 29.700 0.050 0.000 1.362 18 E HN 1.004 nan 8.360 nan 0.000 0.413 19 G N -0.229 108.594 108.800 0.038 0.000 2.702 19 G HA2 0.723 4.673 3.960 -0.016 0.000 0.254 19 G HA3 0.723 4.673 3.960 -0.016 0.000 0.254 19 G C -0.060 174.850 174.900 0.017 0.000 1.380 19 G CA 0.348 45.466 45.100 0.030 0.000 1.042 19 G HN 0.383 nan 8.290 nan 0.000 0.557 20 S N -1.332 114.371 115.700 0.005 0.000 2.651 20 S HA 0.495 4.955 4.470 -0.016 0.000 0.279 20 S C -1.663 172.932 174.600 -0.009 0.000 1.148 20 S CA -0.845 57.356 58.200 0.003 0.000 0.837 20 S CB 1.952 65.156 63.200 0.008 0.000 1.138 20 S HN 0.343 nan 8.310 nan 0.000 0.478 21 D N 1.700 122.101 120.400 0.002 0.000 2.458 21 D HA 0.509 5.140 4.640 -0.016 0.000 0.243 21 D C 0.557 176.871 176.300 0.022 0.000 1.146 21 D CA 0.465 54.470 54.000 0.009 0.000 0.877 21 D CB 0.905 41.729 40.800 0.041 0.000 1.176 21 D HN 0.856 nan 8.370 nan 0.000 0.461 22 A N 2.959 125.794 122.820 0.026 0.000 2.366 22 A HA 0.217 4.527 4.320 -0.016 0.000 0.249 22 A C 0.521 178.156 177.584 0.085 0.000 1.084 22 A CA -0.348 51.700 52.037 0.019 0.000 0.794 22 A CB 0.339 19.319 19.000 -0.033 0.000 1.034 22 A HN 0.553 nan 8.150 nan 0.000 0.491 23 E N 0.383 120.572 120.200 -0.018 0.000 2.314 23 E HA 0.282 4.622 4.350 -0.016 0.000 0.262 23 E C -0.313 176.200 176.600 -0.145 0.000 1.093 23 E CA -0.719 55.642 56.400 -0.064 0.000 0.908 23 E CB 0.640 30.299 29.700 -0.069 0.000 1.091 23 E HN 0.464 nan 8.360 nan 0.000 0.425 24 I N 1.897 122.334 120.570 -0.222 0.000 2.683 24 I HA -0.026 4.134 4.170 -0.016 0.000 0.286 24 I C 1.473 177.517 176.117 -0.122 0.000 1.175 24 I CA 1.046 62.198 61.300 -0.246 0.000 1.429 24 I CB -0.448 37.442 38.000 -0.182 0.000 1.371 24 I HN 0.916 nan 8.210 nan 0.000 0.569 25 G N 5.540 114.293 108.800 -0.078 0.000 2.166 25 G HA2 -0.355 3.595 3.960 -0.016 0.000 0.260 25 G HA3 -0.355 3.595 3.960 -0.016 0.000 0.260 25 G C 1.002 175.733 174.900 -0.283 0.000 0.986 25 G CA 0.683 45.700 45.100 -0.138 0.000 0.683 25 G HN 0.644 nan 8.290 nan 0.000 0.527 26 M N -0.110 119.324 119.600 -0.277 0.000 2.254 26 M HA 0.209 4.680 4.480 -0.016 0.000 0.265 26 M C 1.437 177.370 176.300 -0.611 0.000 1.066 26 M CA 1.937 57.024 55.300 -0.355 0.000 1.123 26 M CB 0.271 32.727 32.600 -0.240 0.000 1.388 26 M HN 0.352 nan 8.290 nan 0.000 0.425 27 S N 0.528 115.834 115.700 -0.656 0.000 2.235 27 S HA 0.335 4.796 4.470 -0.016 0.000 0.152 27 S C -1.963 172.027 174.600 -1.016 0.000 1.649 27 S CA -1.304 56.282 58.200 -1.023 0.000 1.277 27 S CB 0.562 63.426 63.200 -0.559 0.000 1.299 27 S HN 0.230 nan 8.310 nan 0.000 0.388 28 P HA 0.010 nan 4.420 nan 0.000 0.231 28 P C 0.624 177.739 177.300 -0.309 0.000 1.158 28 P CA 0.487 63.259 63.100 -0.546 0.000 0.763 28 P CB -0.313 31.140 31.700 -0.411 0.000 0.805 29 W N -1.001 120.284 121.300 -0.024 0.000 3.290 29 W HA 0.419 5.071 4.660 -0.012 0.000 0.287 29 W C 0.627 177.172 176.519 0.043 0.000 1.288 29 W CA -0.675 56.670 57.345 0.002 0.000 1.725 29 W CB -1.417 28.036 29.460 -0.012 0.000 1.103 29 W HN -0.159 nan 8.180 nan 0.000 0.670 30 Q N 2.173 122.004 119.800 0.053 0.000 2.311 30 Q HA 0.317 4.648 4.340 -0.016 0.000 0.272 30 Q C -0.763 175.382 176.000 0.241 0.000 1.012 30 Q CA 0.278 56.158 55.803 0.130 0.000 0.891 30 Q CB 0.944 29.643 28.738 -0.064 0.000 1.201 30 Q HN 0.111 nan 8.270 nan 0.000 0.391 31 V N 5.437 125.530 119.914 0.298 0.000 2.735 31 V HA 0.456 4.567 4.120 -0.016 0.000 0.310 31 V C -0.501 175.826 176.094 0.388 0.000 1.061 31 V CA -0.887 61.595 62.300 0.304 0.000 0.913 31 V CB 1.991 33.953 31.823 0.232 0.000 1.005 31 V HN 0.941 nan 8.190 nan 0.000 0.428 32 M N 4.984 124.757 119.600 0.288 0.000 2.205 32 M HA 0.559 5.029 4.480 -0.016 0.000 0.344 32 M C -1.541 174.857 176.300 0.162 0.000 1.085 32 M CA -0.566 54.860 55.300 0.208 0.000 1.001 32 M CB 1.052 33.547 32.600 -0.175 0.000 1.626 32 M HN 0.533 nan 8.290 nan 0.000 0.442 33 L N 5.777 127.111 121.223 0.185 0.000 2.278 33 L HA 0.379 4.710 4.340 -0.016 0.000 0.287 33 L C -1.079 175.911 176.870 0.200 0.000 1.072 33 L CA -0.236 54.700 54.840 0.160 0.000 0.819 33 L CB 0.408 42.539 42.059 0.119 0.000 1.176 33 L HN 0.642 nan 8.230 nan 0.000 0.435 34 F N 4.221 124.170 119.950 -0.002 0.000 2.467 34 F HA 0.429 4.946 4.527 -0.017 0.000 0.336 34 F C 0.369 176.159 175.800 -0.016 0.000 1.123 34 F CA -0.765 57.222 58.000 -0.022 0.000 0.964 34 F CB 1.306 40.282 39.000 -0.041 0.000 1.136 34 F HN 0.367 nan 8.300 nan 0.000 0.447 35 R N 4.950 125.164 120.500 -0.476 0.000 2.340 35 R HA 0.183 4.514 4.340 -0.016 0.000 0.300 35 R C 0.907 176.922 176.300 -0.476 0.000 1.069 35 R CA -0.152 55.729 56.100 -0.365 0.000 0.984 35 R CB 0.836 30.952 30.300 -0.307 0.000 1.003 35 R HN 0.794 nan 8.270 nan 0.000 0.459 36 K N 3.147 123.426 120.400 -0.201 0.000 2.442 36 K HA 0.004 4.314 4.320 -0.016 0.000 0.198 36 K C -1.413 175.105 176.600 -0.137 0.000 1.044 36 K CA 0.119 56.339 56.287 -0.112 0.000 0.948 36 K CB -0.599 31.878 32.500 -0.038 0.000 0.762 36 K HN 0.574 nan 8.250 nan 0.000 0.472 37 P HA -0.113 nan 4.420 nan 0.000 0.266 37 P C -0.835 176.333 177.300 -0.221 0.000 1.193 37 P CA 0.524 63.551 63.100 -0.122 0.000 0.770 37 P CB 0.440 32.086 31.700 -0.090 0.000 0.836 38 Q N 1.811 121.478 119.800 -0.221 0.000 2.263 38 Q HA 0.073 4.404 4.340 -0.016 0.000 0.270 38 Q C 0.541 176.262 176.000 -0.465 0.000 1.104 38 Q CA 0.637 56.173 55.803 -0.446 0.000 0.909 38 Q CB -0.004 28.718 28.738 -0.026 0.000 1.214 38 Q HN 0.508 nan 8.270 nan 0.000 0.400 39 E N 1.527 121.250 120.200 -0.795 0.000 2.430 39 E HA 0.393 4.733 4.350 -0.016 0.000 0.279 39 E C -1.518 174.905 176.600 -0.295 0.000 1.003 39 E CA -1.102 55.088 56.400 -0.351 0.000 0.801 39 E CB 0.797 30.386 29.700 -0.184 0.000 1.313 39 E HN 0.279 nan 8.360 nan 0.000 0.459 40 L N 2.347 123.574 121.223 0.007 0.000 2.360 40 L HA 0.262 4.592 4.340 -0.016 0.000 0.276 40 L C -0.438 176.463 176.870 0.052 0.000 1.121 40 L CA 0.131 55.034 54.840 0.104 0.000 0.845 40 L CB 0.435 42.569 42.059 0.125 0.000 1.143 40 L HN 0.848 nan 8.230 nan 0.000 0.452 41 L N 3.661 124.921 121.223 0.062 0.000 2.349 41 L HA 0.262 4.593 4.340 -0.016 0.000 0.200 41 L C 0.300 177.226 176.870 0.093 0.000 1.064 41 L CA 0.266 55.136 54.840 0.049 0.000 0.821 41 L CB 0.261 42.331 42.059 0.018 0.000 1.027 41 L HN 0.643 nan 8.230 nan 0.000 0.476 42 c N -2.123 116.552 118.600 0.124 0.000 3.284 42 c HA 0.600 5.160 4.570 -0.016 0.000 0.348 42 c C 0.274 174.485 174.090 0.203 0.000 1.448 42 c CA -1.019 55.397 56.329 0.144 0.000 1.223 42 c CB 0.904 43.461 42.510 0.077 0.000 1.588 42 c HN 0.420 nan 8.230 nan 0.000 0.451 43 G N -0.144 108.781 108.800 0.207 0.000 2.511 43 G HA2 0.899 4.850 3.960 -0.016 0.000 0.316 43 G HA3 0.899 4.850 3.960 -0.016 0.000 0.316 43 G C -0.687 174.333 174.900 0.201 0.000 1.210 43 G CA 0.393 45.644 45.100 0.252 0.000 0.969 43 G HN 1.700 nan 8.290 nan 0.000 0.492 44 A N -0.973 121.980 122.820 0.221 0.000 2.483 44 A HA 0.836 5.147 4.320 -0.016 0.000 0.294 44 A C -0.474 177.247 177.584 0.229 0.000 1.077 44 A CA 0.167 52.326 52.037 0.203 0.000 0.633 44 A CB 0.929 20.041 19.000 0.188 0.000 1.318 44 A HN 2.132 nan 8.150 nan 0.000 0.455 45 S N -0.714 115.122 115.700 0.227 0.000 2.546 45 S HA 0.689 5.150 4.470 -0.016 0.000 0.274 45 S C -1.289 173.454 174.600 0.239 0.000 1.121 45 S CA -0.573 57.779 58.200 0.253 0.000 0.887 45 S CB 1.441 64.779 63.200 0.230 0.000 1.094 45 S HN 1.830 nan 8.310 nan 0.000 0.474 46 L N 3.092 124.471 121.223 0.262 0.000 2.265 46 L HA 0.556 4.886 4.340 -0.016 0.000 0.288 46 L C 0.527 177.509 176.870 0.186 0.000 1.058 46 L CA -0.385 54.592 54.840 0.229 0.000 0.809 46 L CB 0.502 42.691 42.059 0.217 0.000 1.179 46 L HN 0.862 nan 8.230 nan 0.000 0.429 47 I N 1.138 121.822 120.570 0.190 0.000 4.139 47 I HA 0.415 4.575 4.170 -0.016 0.000 0.335 47 I C 0.279 176.488 176.117 0.154 0.000 1.327 47 I CA 0.224 61.604 61.300 0.134 0.000 1.112 47 I CB 0.045 38.118 38.000 0.123 0.000 1.058 47 I HN 0.598 nan 8.210 nan 0.000 0.396 48 S N 0.299 116.145 115.700 0.244 0.000 2.655 48 S HA 0.173 4.633 4.470 -0.016 0.000 0.266 48 S C -0.243 174.594 174.600 0.395 0.000 1.149 48 S CA -0.039 58.349 58.200 0.313 0.000 0.818 48 S CB 0.904 64.297 63.200 0.321 0.000 1.130 48 S HN 0.255 nan 8.310 nan 0.000 0.476 49 D N -0.132 120.498 120.400 0.385 0.000 2.350 49 D HA 0.014 4.645 4.640 -0.016 0.000 0.216 49 D C 1.126 177.498 176.300 0.120 0.000 0.968 49 D CA 0.736 54.868 54.000 0.220 0.000 0.894 49 D CB -0.066 40.650 40.800 -0.140 0.000 0.909 49 D HN 0.544 nan 8.370 nan 0.000 0.520 50 R N -1.898 118.674 120.500 0.121 0.000 2.539 50 R HA 0.238 4.568 4.340 -0.016 0.000 0.342 50 R C -1.108 175.043 176.300 -0.248 0.000 0.941 50 R CA -0.491 55.561 56.100 -0.080 0.000 1.146 50 R CB 0.518 30.713 30.300 -0.176 0.000 1.541 50 R HN 0.042 nan 8.270 nan 0.000 0.525 51 W N 0.254 121.613 121.300 0.099 0.000 2.656 51 W HA 0.517 5.170 4.660 -0.011 0.000 0.327 51 W C -0.819 175.766 176.519 0.111 0.000 1.041 51 W CA -0.696 56.704 57.345 0.092 0.000 1.229 51 W CB 1.968 31.463 29.460 0.059 0.000 1.397 51 W HN -0.347 nan 8.180 nan 0.000 0.479 52 V N 4.772 124.896 119.914 0.349 0.000 2.540 52 V HA 0.445 4.555 4.120 -0.016 0.000 0.302 52 V C -0.875 175.393 176.094 0.289 0.000 1.035 52 V CA -1.062 61.401 62.300 0.271 0.000 0.873 52 V CB 1.607 33.550 31.823 0.199 0.000 0.992 52 V HN 0.353 nan 8.190 nan 0.000 0.428 53 L N 4.326 125.699 121.223 0.251 0.000 2.317 53 L HA 0.895 5.225 4.340 -0.016 0.000 0.281 53 L C -0.030 176.964 176.870 0.205 0.000 1.024 53 L CA 0.955 55.940 54.840 0.240 0.000 0.810 53 L CB 1.859 44.050 42.059 0.219 0.000 1.240 53 L HN 0.867 nan 8.230 nan 0.000 0.427 54 T N 2.696 117.361 114.554 0.185 0.000 2.645 54 T HA 0.798 5.139 4.350 -0.016 0.000 0.300 54 T C -1.443 173.300 174.700 0.071 0.000 1.210 54 T CA -0.036 62.138 62.100 0.124 0.000 1.034 54 T CB 1.054 69.978 68.868 0.093 0.000 1.537 54 T HN 0.874 nan 8.240 nan 0.000 0.492 55 A N 0.576 123.379 122.820 -0.030 0.000 2.310 55 A HA 0.736 5.046 4.320 -0.016 0.000 0.299 55 A C 1.475 178.908 177.584 -0.251 0.000 1.147 55 A CA 0.268 52.232 52.037 -0.122 0.000 0.818 55 A CB 0.372 19.244 19.000 -0.214 0.000 1.096 55 A HN 1.203 nan 8.150 nan 0.000 0.495 56 A N 1.321 123.951 122.820 -0.317 0.000 1.940 56 A HA -0.181 4.129 4.320 -0.016 0.000 0.219 56 A C 1.812 179.118 177.584 -0.464 0.000 1.176 56 A CA 1.860 53.570 52.037 -0.544 0.000 0.631 56 A CB -1.079 17.187 19.000 -1.223 0.000 0.814 56 A HN 1.113 nan 8.150 nan 0.000 0.446 57 H N -1.624 117.294 119.070 -0.253 0.000 2.518 57 H HA -0.091 4.454 4.556 -0.018 0.000 0.289 57 H C 1.756 177.101 175.328 0.030 0.000 1.051 57 H CA 1.389 57.459 56.048 0.036 0.000 1.280 57 H CB -0.766 29.094 29.762 0.164 0.000 1.380 57 H HN 0.433 nan 8.280 nan 0.000 0.566 58 c N 1.135 119.470 118.600 -0.442 0.000 2.448 58 c HA 0.212 4.772 4.570 -0.016 0.000 0.280 58 c C 1.481 175.524 174.090 -0.080 0.000 1.398 58 c CA -0.127 56.066 56.329 -0.227 0.000 1.774 58 c CB -0.712 41.662 42.510 -0.228 0.000 1.888 58 c HN 0.341 nan 8.230 nan 0.000 0.519 59 L N -0.692 120.481 121.223 -0.083 0.000 2.304 59 L HA 0.441 4.772 4.340 -0.016 0.000 0.268 59 L C 0.370 177.221 176.870 -0.031 0.000 1.010 59 L CA -0.071 54.742 54.840 -0.045 0.000 0.813 59 L CB 1.053 43.088 42.059 -0.040 0.000 1.315 59 L HN -0.110 nan 8.230 nan 0.000 0.445 60 T N -1.266 113.262 114.554 -0.044 0.000 2.912 60 T HA 0.154 4.494 4.350 -0.016 0.000 0.280 60 T C 0.841 175.513 174.700 -0.046 0.000 0.989 60 T CA -0.318 61.752 62.100 -0.049 0.000 0.995 60 T CB 1.214 70.054 68.868 -0.047 0.000 1.077 60 T HN 0.641 nan 8.240 nan 0.000 0.531 61 E N 1.401 121.567 120.200 -0.056 0.000 2.070 61 E HA -0.132 4.209 4.350 -0.016 0.000 0.197 61 E C 1.866 178.445 176.600 -0.035 0.000 1.004 61 E CA 1.575 57.945 56.400 -0.051 0.000 0.805 61 E CB -0.098 29.562 29.700 -0.067 0.000 0.744 61 E HN 0.468 nan 8.360 nan 0.000 0.451 62 N N 0.914 119.593 118.700 -0.035 0.000 2.550 62 N HA -0.093 4.637 4.740 -0.016 0.000 0.186 62 N C 0.352 175.847 175.510 -0.026 0.000 1.110 62 N CA 0.716 53.750 53.050 -0.027 0.000 0.912 62 N CB 0.054 38.524 38.487 -0.028 0.000 0.968 62 N HN 0.229 nan 8.380 nan 0.000 0.448 63 D N 0.267 120.649 120.400 -0.030 0.000 2.333 63 D HA 0.107 4.738 4.640 -0.016 0.000 0.208 63 D C 0.758 177.038 176.300 -0.033 0.000 0.984 63 D CA 0.392 54.370 54.000 -0.036 0.000 0.873 63 D CB 0.800 41.574 40.800 -0.043 0.000 0.935 63 D HN 0.244 nan 8.370 nan 0.000 0.521 64 L N -0.147 121.067 121.223 -0.015 0.000 2.279 64 L HA 0.581 4.911 4.340 -0.016 0.000 0.262 64 L C -0.422 176.474 176.870 0.043 0.000 1.019 64 L CA -0.933 53.912 54.840 0.009 0.000 0.823 64 L CB 2.123 44.189 42.059 0.013 0.000 1.358 64 L HN -0.301 nan 8.230 nan 0.000 0.432 65 L N 0.444 121.724 121.223 0.095 0.000 2.415 65 L HA 0.649 4.980 4.340 -0.016 0.000 0.256 65 L C -1.224 175.723 176.870 0.129 0.000 1.010 65 L CA -0.879 54.029 54.840 0.114 0.000 0.826 65 L CB 2.845 45.003 42.059 0.165 0.000 1.405 65 L HN 0.195 nan 8.230 nan 0.000 0.410 66 V N 1.903 121.872 119.914 0.093 0.000 2.448 66 V HA 0.502 4.612 4.120 -0.016 0.000 0.295 66 V C -0.494 175.637 176.094 0.063 0.000 1.025 66 V CA -0.541 61.815 62.300 0.093 0.000 0.859 66 V CB 1.982 33.859 31.823 0.090 0.000 0.988 66 V HN 0.641 nan 8.190 nan 0.000 0.431 67 R N 5.656 126.179 120.500 0.038 0.000 2.310 67 R HA 0.694 5.024 4.340 -0.016 0.000 0.324 67 R C -1.104 175.219 176.300 0.039 0.000 0.955 67 R CA -0.428 55.661 56.100 -0.018 0.000 0.830 67 R CB 1.726 31.929 30.300 -0.163 0.000 1.154 67 R HN 0.581 nan 8.270 nan 0.000 0.458 68 I N 0.553 121.160 120.570 0.063 0.000 2.562 68 I HA 0.421 4.582 4.170 -0.016 0.000 0.301 68 I C 1.034 177.209 176.117 0.096 0.000 1.003 68 I CA -0.611 60.756 61.300 0.111 0.000 1.127 68 I CB 2.064 40.142 38.000 0.130 0.000 1.304 68 I HN 0.882 nan 8.210 nan 0.000 0.446 69 G N 3.207 112.083 108.800 0.127 0.000 2.136 69 G HA2 -0.222 3.728 3.960 -0.016 0.000 0.242 69 G HA3 -0.222 3.728 3.960 -0.016 0.000 0.242 69 G C 0.109 175.058 174.900 0.083 0.000 0.989 69 G CA -0.268 44.904 45.100 0.120 0.000 0.682 69 G HN 0.607 nan 8.290 nan 0.000 0.522 70 K N -1.233 119.252 120.400 0.142 0.000 2.126 70 K HA 0.584 4.895 4.320 -0.016 0.000 0.257 70 K C 0.770 177.593 176.600 0.371 0.000 1.007 70 K CA -0.197 56.183 56.287 0.154 0.000 0.928 70 K CB 1.094 33.596 32.500 0.003 0.000 1.013 70 K HN 0.330 nan 8.250 nan 0.000 0.473 71 H N -0.475 118.703 119.070 0.180 0.000 1.955 71 H HA 0.112 4.658 4.556 -0.016 0.000 0.196 71 H C 0.061 175.575 175.328 0.311 0.000 0.891 71 H CA 0.236 56.412 56.048 0.213 0.000 1.001 71 H CB 0.217 30.000 29.762 0.035 0.000 1.195 71 H HN 0.467 nan 8.280 nan 0.000 0.384 72 S N 0.872 116.609 115.700 0.061 0.000 2.562 72 S HA 0.080 4.541 4.470 -0.016 0.000 0.281 72 S C 1.483 176.007 174.600 -0.125 0.000 1.333 72 S CA -0.085 58.092 58.200 -0.038 0.000 1.052 72 S CB 0.777 63.950 63.200 -0.046 0.000 0.884 72 S HN 0.547 nan 8.310 nan 0.000 0.506 73 R N 1.993 122.416 120.500 -0.129 0.000 2.055 73 R HA -0.065 4.265 4.340 -0.016 0.000 0.228 73 R C 2.091 178.196 176.300 -0.325 0.000 1.143 73 R CA 2.117 57.981 56.100 -0.392 0.000 0.945 73 R CB -0.850 29.408 30.300 -0.070 0.000 0.841 73 R HN 0.846 nan 8.270 nan 0.000 0.429 74 T N -1.732 112.731 114.554 -0.152 0.000 3.057 74 T HA 0.200 4.541 4.350 -0.016 0.000 0.254 74 T C 0.684 175.330 174.700 -0.090 0.000 1.094 74 T CA -0.298 61.742 62.100 -0.100 0.000 1.088 74 T CB 0.066 68.914 68.868 -0.032 0.000 0.934 74 T HN 0.128 nan 8.240 nan 0.000 0.497 75 R N 0.272 120.716 120.500 -0.093 0.000 2.500 75 R HA 0.502 4.832 4.340 -0.016 0.000 0.275 75 R C -0.287 175.972 176.300 -0.068 0.000 1.051 75 R CA -0.818 55.248 56.100 -0.057 0.000 1.088 75 R CB 0.604 30.875 30.300 -0.049 0.000 1.063 75 R HN 0.262 nan 8.270 nan 0.000 0.511 76 Y N 1.268 121.491 120.300 -0.128 0.000 2.576 76 Y HA 0.368 4.908 4.550 -0.016 0.000 0.406 76 Y C -0.205 175.629 175.900 -0.110 0.000 1.381 76 Y CA -0.745 57.271 58.100 -0.140 0.000 1.763 76 Y CB 0.756 39.148 38.460 -0.115 0.000 1.736 76 Y HN 0.498 nan 8.280 nan 0.000 0.634 77 R N 1.039 121.115 120.500 -0.706 0.000 2.633 77 R HA 0.205 4.536 4.340 -0.016 0.000 0.256 77 R C -0.886 175.263 176.300 -0.252 0.000 1.131 77 R CA 0.194 56.017 56.100 -0.461 0.000 0.994 77 R CB 0.285 30.501 30.300 -0.140 0.000 1.261 77 R HN 0.971 nan 8.270 nan 0.000 0.446 78 N N 2.232 120.834 118.700 -0.163 0.000 2.936 78 N HA -0.246 4.484 4.740 -0.016 0.000 0.236 78 N C 0.333 175.782 175.510 -0.101 0.000 0.930 78 N CA 1.410 54.408 53.050 -0.085 0.000 0.966 78 N CB -0.654 37.799 38.487 -0.057 0.000 1.090 78 N HN 0.526 nan 8.380 nan 0.000 0.592 79 I N 0.243 120.699 120.570 -0.191 0.000 3.623 79 I HA 0.014 4.175 4.170 -0.016 0.000 0.253 79 I C 0.968 177.001 176.117 -0.140 0.000 1.144 79 I CA -0.140 61.026 61.300 -0.225 0.000 1.461 79 I CB 0.099 37.836 38.000 -0.438 0.000 1.575 79 I HN 0.131 nan 8.210 nan 0.000 0.445 80 E N 3.109 123.189 120.200 -0.201 0.000 2.374 80 E HA 0.263 4.603 4.350 -0.016 0.000 0.260 80 E C -0.810 175.762 176.600 -0.047 0.000 1.101 80 E CA -0.434 55.898 56.400 -0.114 0.000 0.907 80 E CB 0.829 30.428 29.700 -0.167 0.000 1.014 80 E HN -0.054 nan 8.360 nan 0.000 0.427 81 K N 2.347 122.758 120.400 0.018 0.000 2.397 81 K HA 0.448 4.758 4.320 -0.016 0.000 0.253 81 K C -0.723 175.908 176.600 0.053 0.000 0.932 81 K CA -0.618 55.700 56.287 0.051 0.000 0.795 81 K CB 1.737 34.279 32.500 0.071 0.000 1.159 81 K HN 0.569 nan 8.250 nan 0.000 0.424 82 I N 1.762 122.369 120.570 0.061 0.000 2.354 82 I HA 0.247 4.408 4.170 -0.016 0.000 0.292 82 I C -0.054 176.087 176.117 0.040 0.000 0.989 82 I CA -0.405 60.921 61.300 0.045 0.000 1.188 82 I CB 1.653 39.678 38.000 0.042 0.000 1.342 82 I HN 0.331 nan 8.210 nan 0.000 0.457 83 S N 6.807 122.531 115.700 0.040 0.000 2.532 83 S HA 0.644 5.104 4.470 -0.016 0.000 0.301 83 S C -0.311 174.304 174.600 0.025 0.000 1.083 83 S CA -0.825 57.393 58.200 0.030 0.000 1.025 83 S CB 1.994 65.214 63.200 0.034 0.000 1.056 83 S HN 0.449 nan 8.310 nan 0.000 0.494 84 M N 2.287 121.892 119.600 0.008 0.000 2.342 84 M HA 0.457 4.928 4.480 -0.016 0.000 0.332 84 M C -0.871 175.420 176.300 -0.016 0.000 1.166 84 M CA -0.476 54.824 55.300 0.001 0.000 1.086 84 M CB 0.557 33.153 32.600 -0.007 0.000 1.541 84 M HN 0.353 nan 8.290 nan 0.000 0.462 85 L N 1.281 122.493 121.223 -0.019 0.000 2.292 85 L HA 0.254 4.584 4.340 -0.016 0.000 0.284 85 L C 1.119 177.952 176.870 -0.061 0.000 1.065 85 L CA -0.101 54.715 54.840 -0.040 0.000 0.806 85 L CB 1.160 43.202 42.059 -0.028 0.000 1.175 85 L HN 0.854 nan 8.230 nan 0.000 0.431 86 E N 2.237 122.384 120.200 -0.089 0.000 2.102 86 E HA -0.012 4.328 4.350 -0.016 0.000 0.190 86 E C 0.023 176.554 176.600 -0.115 0.000 0.971 86 E CA 0.610 56.955 56.400 -0.091 0.000 0.821 86 E CB 0.678 30.317 29.700 -0.102 0.000 0.777 86 E HN 0.450 nan 8.360 nan 0.000 0.460 87 K N 0.023 120.337 120.400 -0.145 0.000 2.572 87 K HA 0.380 4.691 4.320 -0.016 0.000 0.263 87 K C -1.882 174.547 176.600 -0.284 0.000 0.932 87 K CA -0.345 55.783 56.287 -0.266 0.000 0.838 87 K CB 1.349 33.623 32.500 -0.377 0.000 1.366 87 K HN 0.001 nan 8.250 nan 0.000 0.425 88 I N 4.075 124.425 120.570 -0.366 0.000 2.412 88 I HA 0.404 4.565 4.170 -0.016 0.000 0.296 88 I C -0.937 174.954 176.117 -0.377 0.000 0.987 88 I CA -0.899 60.284 61.300 -0.195 0.000 1.180 88 I CB 1.109 39.054 38.000 -0.091 0.000 1.340 88 I HN 0.534 nan 8.210 nan 0.000 0.455 89 Y N 6.228 126.617 120.300 0.149 0.000 2.332 89 Y HA 0.537 5.077 4.550 -0.017 0.000 0.326 89 Y C -0.154 175.972 175.900 0.376 0.000 0.978 89 Y CA -0.582 57.657 58.100 0.232 0.000 1.205 89 Y CB 1.227 39.829 38.460 0.236 0.000 1.131 89 Y HN 0.294 nan 8.280 nan 0.000 0.462 90 I N 3.099 123.898 120.570 0.381 0.000 2.437 90 I HA 0.194 4.354 4.170 -0.016 0.000 0.298 90 I C 0.307 176.521 176.117 0.161 0.000 0.984 90 I CA -1.038 60.400 61.300 0.230 0.000 1.214 90 I CB 1.010 39.091 38.000 0.135 0.000 1.365 90 I HN 0.601 nan 8.210 nan 0.000 0.469 91 H N 8.204 127.061 119.070 -0.356 0.000 3.070 91 H HA 0.028 4.574 4.556 -0.016 0.000 0.313 91 H C -1.615 173.618 175.328 -0.159 0.000 0.997 91 H CA -1.037 54.569 56.048 -0.737 0.000 1.438 91 H CB 1.281 30.506 29.762 -0.894 0.000 1.455 91 H HN 0.367 nan 8.280 nan 0.000 0.575 92 P HA -0.105 nan 4.420 nan 0.000 0.225 92 P C 0.434 177.858 177.300 0.207 0.000 1.148 92 P CA 1.162 64.335 63.100 0.120 0.000 0.779 92 P CB 0.296 32.042 31.700 0.077 0.000 0.780 93 R N -1.388 119.350 120.500 0.396 0.000 2.586 93 R HA 0.132 4.462 4.340 -0.016 0.000 0.336 93 R C 0.162 176.504 176.300 0.071 0.000 1.060 93 R CA -0.714 55.496 56.100 0.184 0.000 1.079 93 R CB -0.312 30.071 30.300 0.139 0.000 1.317 93 R HN 0.140 nan 8.270 nan 0.000 0.568 94 Y N 2.103 122.417 120.300 0.022 0.000 2.650 94 Y HA -0.004 4.532 4.550 -0.023 0.000 0.331 94 Y C 0.066 175.957 175.900 -0.015 0.000 1.165 94 Y CA -0.700 57.388 58.100 -0.019 0.000 1.473 94 Y CB 0.158 38.665 38.460 0.078 0.000 1.224 94 Y HN -0.098 nan 8.280 nan 0.000 0.533 95 N N 8.655 127.151 118.700 -0.340 0.000 2.868 95 N HA 0.013 4.743 4.740 -0.016 0.000 0.252 95 N C -0.321 174.780 175.510 -0.683 0.000 1.130 95 N CA -0.476 52.259 53.050 -0.524 0.000 1.026 95 N CB -0.245 38.052 38.487 -0.315 0.000 1.335 95 N HN 0.830 nan 8.380 nan 0.000 0.516 96 W N 3.374 124.128 121.300 -0.910 0.000 2.423 96 W HA 0.182 4.835 4.660 -0.011 0.000 0.447 96 W C 0.843 177.163 176.519 -0.332 0.000 0.711 96 W CA -0.679 56.264 57.345 -0.670 0.000 2.283 96 W CB -0.862 28.234 29.460 -0.606 0.000 0.914 96 W HN 0.481 nan 8.180 nan 0.000 0.641 97 E N 3.288 123.281 120.200 -0.344 0.000 2.223 97 E HA -0.374 3.966 4.350 -0.016 0.000 0.249 97 E C 1.298 177.723 176.600 -0.292 0.000 1.008 97 E CA 3.170 59.406 56.400 -0.273 0.000 0.975 97 E CB -0.341 29.206 29.700 -0.255 0.000 0.901 97 E HN 0.403 nan 8.360 nan 0.000 0.537 98 N N -0.010 118.505 118.700 -0.308 0.000 2.204 98 N HA 0.076 4.807 4.740 -0.016 0.000 0.219 98 N C 0.234 175.512 175.510 -0.386 0.000 1.151 98 N CA 0.325 53.130 53.050 -0.408 0.000 0.867 98 N CB 0.163 38.448 38.487 -0.338 0.000 1.043 98 N HN 0.487 nan 8.380 nan 0.000 0.516 99 L N -0.882 120.202 121.223 -0.233 0.000 4.089 99 L HA -0.235 4.095 4.340 -0.016 0.000 0.408 99 L C -0.501 176.426 176.870 0.096 0.000 1.184 99 L CA 0.538 55.375 54.840 -0.005 0.000 0.947 99 L CB -2.000 40.056 42.059 -0.005 0.000 2.066 99 L HN 0.222 nan 8.230 nan 0.000 0.851 100 D N 1.612 122.006 120.400 -0.011 0.000 2.455 100 D HA 0.191 4.822 4.640 -0.016 0.000 0.241 100 D C 0.923 177.246 176.300 0.039 0.000 1.138 100 D CA 0.473 54.481 54.000 0.014 0.000 0.877 100 D CB 0.440 41.205 40.800 -0.059 0.000 1.187 100 D HN 0.212 nan 8.370 nan 0.000 0.451 101 R N 1.633 122.130 120.500 -0.005 0.000 3.261 101 R HA -0.203 4.127 4.340 -0.016 0.000 0.257 101 R C -0.804 175.492 176.300 -0.006 0.000 1.014 101 R CA 0.439 56.452 56.100 -0.144 0.000 0.681 101 R CB -1.729 28.274 30.300 -0.495 0.000 1.155 101 R HN 0.440 nan 8.270 nan 0.000 0.424 102 D N 1.460 121.924 120.400 0.107 0.000 2.508 102 D HA 0.344 4.975 4.640 -0.016 0.000 0.224 102 D C -0.187 176.108 176.300 -0.008 0.000 1.171 102 D CA 0.146 54.199 54.000 0.088 0.000 1.006 102 D CB 0.133 41.087 40.800 0.255 0.000 1.073 102 D HN 0.399 nan 8.370 nan 0.000 0.513 103 I N 1.073 121.574 120.570 -0.114 0.000 2.752 103 I HA 0.665 4.825 4.170 -0.016 0.000 0.295 103 I C -1.805 174.293 176.117 -0.033 0.000 1.219 103 I CA -0.600 60.689 61.300 -0.018 0.000 1.030 103 I CB 1.762 39.799 38.000 0.063 0.000 1.259 103 I HN 0.280 nan 8.210 nan 0.000 0.423 104 A N 6.971 129.888 122.820 0.161 0.000 2.594 104 A HA 0.820 5.131 4.320 -0.016 0.000 0.295 104 A C -2.149 175.692 177.584 0.427 0.000 1.071 104 A CA -0.513 51.707 52.037 0.305 0.000 0.685 104 A CB 1.763 20.836 19.000 0.123 0.000 1.285 104 A HN 0.619 nan 8.150 nan 0.000 0.405 105 L N 1.091 122.640 121.223 0.544 0.000 2.354 105 L HA 0.717 5.048 4.340 -0.016 0.000 0.269 105 L C -0.542 176.633 176.870 0.508 0.000 1.005 105 L CA -0.382 54.756 54.840 0.497 0.000 0.819 105 L CB 2.122 44.432 42.059 0.418 0.000 1.311 105 L HN 0.768 nan 8.230 nan 0.000 0.423 106 M N 3.175 123.030 119.600 0.425 0.000 2.197 106 M HA 0.386 4.857 4.480 -0.016 0.000 0.301 106 M C -0.845 175.495 176.300 0.066 0.000 0.987 106 M CA -0.480 54.964 55.300 0.240 0.000 0.921 106 M CB 2.353 35.038 32.600 0.142 0.000 1.569 106 M HN 0.347 nan 8.290 nan 0.000 0.431 107 K N 4.028 124.323 120.400 -0.175 0.000 2.227 107 K HA 0.589 4.900 4.320 -0.016 0.000 0.280 107 K C -1.100 175.298 176.600 -0.337 0.000 1.041 107 K CA -0.455 55.425 56.287 -0.678 0.000 0.905 107 K CB 0.949 32.917 32.500 -0.886 0.000 1.068 107 K HN 0.710 nan 8.250 nan 0.000 0.470 108 L N 4.593 125.628 121.223 -0.312 0.000 2.436 108 L HA 0.162 4.492 4.340 -0.016 0.000 0.265 108 L C 1.460 178.242 176.870 -0.147 0.000 1.168 108 L CA -0.291 54.456 54.840 -0.156 0.000 0.815 108 L CB 0.768 42.770 42.059 -0.094 0.000 1.109 108 L HN 0.718 nan 8.230 nan 0.000 0.462 109 K N 1.014 121.361 120.400 -0.088 0.000 2.097 109 K HA -0.035 4.276 4.320 -0.016 0.000 0.206 109 K C 0.013 176.576 176.600 -0.060 0.000 1.049 109 K CA 1.341 57.587 56.287 -0.069 0.000 0.933 109 K CB 0.114 32.587 32.500 -0.044 0.000 0.717 109 K HN 0.489 nan 8.250 nan 0.000 0.442 110 K N 0.318 120.686 120.400 -0.053 0.000 2.477 110 K HA 0.291 4.601 4.320 -0.016 0.000 0.255 110 K C -2.786 173.787 176.600 -0.045 0.000 0.952 110 K CA -2.134 54.127 56.287 -0.043 0.000 0.826 110 K CB 2.133 34.617 32.500 -0.027 0.000 1.331 110 K HN -0.161 nan 8.250 nan 0.000 0.437 111 P HA 0.010 nan 4.420 nan 0.000 0.271 111 P C -0.492 176.783 177.300 -0.043 0.000 1.216 111 P CA -0.346 62.722 63.100 -0.054 0.000 0.771 111 P CB 1.018 32.670 31.700 -0.079 0.000 0.864 112 V N 3.036 122.945 119.914 -0.009 0.000 2.607 112 V HA 0.490 4.600 4.120 -0.016 0.000 0.289 112 V C 0.128 176.210 176.094 -0.019 0.000 1.053 112 V CA -0.593 61.729 62.300 0.036 0.000 0.996 112 V CB 0.894 32.793 31.823 0.127 0.000 0.995 112 V HN 0.769 nan 8.190 nan 0.000 0.476 113 A N 6.672 129.500 122.820 0.013 0.000 2.366 113 A HA 0.607 4.918 4.320 -0.016 0.000 0.272 113 A C -0.374 177.318 177.584 0.180 0.000 1.135 113 A CA -0.331 51.699 52.037 -0.012 0.000 0.804 113 A CB -0.111 18.899 19.000 0.016 0.000 1.064 113 A HN 0.675 nan 8.150 nan 0.000 0.499 114 F N 1.670 121.651 119.950 0.051 0.000 2.410 114 F HA 0.511 5.028 4.527 -0.016 0.000 0.334 114 F C 1.300 177.140 175.800 0.066 0.000 1.134 114 F CA -0.100 57.943 58.000 0.071 0.000 1.227 114 F CB 0.969 40.017 39.000 0.080 0.000 1.194 114 F HN 0.783 nan 8.300 nan 0.000 0.571 115 S N -0.373 115.480 115.700 0.254 0.000 2.757 115 S HA 0.320 4.781 4.470 -0.016 0.000 0.285 115 S C 0.048 174.602 174.600 -0.077 0.000 1.196 115 S CA -0.760 57.493 58.200 0.088 0.000 0.856 115 S CB 1.231 64.497 63.200 0.111 0.000 1.212 115 S HN 0.338 nan 8.310 nan 0.000 0.516 116 D N 0.037 120.234 120.400 -0.339 0.000 2.263 116 D HA 0.037 4.667 4.640 -0.016 0.000 0.208 116 D C 0.754 176.659 176.300 -0.658 0.000 0.971 116 D CA 1.491 55.137 54.000 -0.590 0.000 0.867 116 D CB -0.285 39.976 40.800 -0.899 0.000 0.929 116 D HN 0.600 nan 8.370 nan 0.000 0.492 117 Y N -0.610 119.666 120.300 -0.040 0.000 2.444 117 Y HA 0.366 4.906 4.550 -0.016 0.000 0.249 117 Y C 0.721 176.594 175.900 -0.045 0.000 1.134 117 Y CA -0.241 57.819 58.100 -0.066 0.000 1.261 117 Y CB 0.697 39.129 38.460 -0.046 0.000 1.143 117 Y HN -0.196 nan 8.280 nan 0.000 0.523 118 I N 0.431 121.058 120.570 0.095 0.000 2.468 118 I HA 0.367 4.528 4.170 -0.016 0.000 0.285 118 I C -1.262 174.877 176.117 0.036 0.000 1.039 118 I CA -0.537 60.827 61.300 0.105 0.000 1.074 118 I CB 1.626 39.747 38.000 0.201 0.000 1.228 118 I HN 0.040 nan 8.210 nan 0.000 0.436 119 H N 7.080 126.032 119.070 -0.196 0.000 3.112 119 H HA 0.406 4.952 4.556 -0.016 0.000 0.347 119 H C -2.933 172.311 175.328 -0.140 0.000 1.188 119 H CA -0.971 54.841 56.048 -0.394 0.000 1.240 119 H CB 3.130 32.762 29.762 -0.216 0.000 1.920 119 H HN 0.215 nan 8.280 nan 0.000 0.535 120 P HA 0.122 nan 4.420 nan 0.000 0.277 120 P C -0.652 176.689 177.300 0.069 0.000 1.240 120 P CA -0.312 62.714 63.100 -0.123 0.000 0.798 120 P CB 1.915 33.474 31.700 -0.235 0.000 0.979 121 V N 2.689 122.561 119.914 -0.071 0.000 2.837 121 V HA 0.272 4.383 4.120 -0.016 0.000 0.310 121 V C -0.057 175.849 176.094 -0.313 0.000 1.059 121 V CA -0.440 61.532 62.300 -0.546 0.000 1.004 121 V CB 1.320 32.513 31.823 -1.051 0.000 1.045 121 V HN 0.703 nan 8.190 nan 0.000 0.465 122 C N 5.045 124.109 119.300 -0.392 0.000 2.459 122 C HA 0.527 4.978 4.460 -0.016 0.000 0.374 122 C C 0.106 175.062 174.990 -0.056 0.000 1.241 122 C CA -0.832 58.018 59.018 -0.279 0.000 2.352 122 C CB 0.166 27.496 27.740 -0.685 0.000 2.490 122 C HN 0.720 nan 8.230 nan 0.000 0.583 123 L N 4.255 125.543 121.223 0.108 0.000 2.317 123 L HA 0.426 4.757 4.340 -0.016 0.000 0.281 123 L C -1.858 175.235 176.870 0.373 0.000 1.024 123 L CA -1.422 53.547 54.840 0.215 0.000 0.810 123 L CB 1.427 43.576 42.059 0.150 0.000 1.240 123 L HN 0.475 nan 8.230 nan 0.000 0.427 124 P HA 0.061 nan 4.420 nan 0.000 0.269 124 P C -1.432 175.961 177.300 0.156 0.000 1.215 124 P CA -0.314 62.867 63.100 0.135 0.000 0.780 124 P CB 0.801 32.517 31.700 0.028 0.000 0.898 125 D N -0.079 120.281 120.400 -0.066 0.000 2.437 125 D HA 0.251 4.881 4.640 -0.016 0.000 0.259 125 D C 1.444 177.479 176.300 -0.442 0.000 1.118 125 D CA -0.945 53.033 54.000 -0.037 0.000 1.017 125 D CB 0.992 41.762 40.800 -0.049 0.000 1.120 125 D HN 0.219 nan 8.370 nan 0.000 0.541 126 R N -0.437 119.785 120.500 -0.464 0.000 2.091 126 R HA -0.203 4.127 4.340 -0.016 0.000 0.238 126 R C 1.701 177.663 176.300 -0.563 0.000 1.136 126 R CA 1.284 56.857 56.100 -0.878 0.000 0.959 126 R CB -0.113 30.051 30.300 -0.226 0.000 0.856 126 R HN 0.594 nan 8.270 nan 0.000 0.437 127 E N 0.489 120.493 120.200 -0.327 0.000 2.072 127 E HA -0.072 4.268 4.350 -0.016 0.000 0.191 127 E C -0.105 176.321 176.600 -0.290 0.000 0.985 127 E CA 0.963 57.214 56.400 -0.250 0.000 0.801 127 E CB -0.300 29.302 29.700 -0.164 0.000 0.750 127 E HN 0.193 nan 8.360 nan 0.000 0.452 128 T N 2.079 116.423 114.554 -0.351 0.000 2.784 128 T HA 0.196 4.537 4.350 -0.016 0.000 0.291 128 T C 1.103 175.575 174.700 -0.381 0.000 0.942 128 T CA 0.495 62.352 62.100 -0.405 0.000 1.161 128 T CB 0.332 68.802 68.868 -0.663 0.000 0.885 128 T HN 0.284 nan 8.240 nan 0.000 0.534 129 L N 1.459 122.565 121.223 -0.194 0.000 2.208 129 L HA -0.146 4.184 4.340 -0.016 0.000 0.478 129 L C 0.572 177.284 176.870 -0.264 0.000 0.724 129 L CA 0.446 55.216 54.840 -0.117 0.000 2.975 129 L CB -1.054 40.969 42.059 -0.061 0.000 0.837 129 L HN 0.529 nan 8.230 nan 0.000 0.703 130 L N 2.749 123.772 121.223 -0.333 0.000 2.391 130 L HA 0.179 4.510 4.340 -0.016 0.000 0.249 130 L C 0.321 176.941 176.870 -0.417 0.000 1.308 130 L CA 0.677 55.275 54.840 -0.403 0.000 1.209 130 L CB -0.094 41.722 42.059 -0.405 0.000 1.401 130 L HN 0.223 nan 8.230 nan 0.000 0.416 131 Q N 1.197 120.686 119.800 -0.519 0.000 2.372 131 Q HA 0.589 4.919 4.340 -0.016 0.000 0.273 131 Q C -0.330 175.479 176.000 -0.318 0.000 1.078 131 Q CA -0.876 54.615 55.803 -0.519 0.000 0.806 131 Q CB 2.822 31.017 28.738 -0.907 0.000 1.332 131 Q HN 0.524 nan 8.270 nan 0.000 0.435 132 A N 0.753 123.455 122.820 -0.197 0.000 2.565 132 A HA 0.406 4.716 4.320 -0.016 0.000 0.237 132 A C 1.206 178.790 177.584 0.000 0.000 1.053 132 A CA 1.314 53.291 52.037 -0.100 0.000 0.755 132 A CB -0.618 18.330 19.000 -0.088 0.000 0.980 132 A HN 1.066 nan 8.150 nan 0.000 0.506 133 G N 0.814 109.637 108.800 0.038 0.000 2.317 133 G HA2 -0.235 3.716 3.960 -0.016 0.000 0.227 133 G HA3 -0.235 3.716 3.960 -0.016 0.000 0.227 133 G C 0.147 175.152 174.900 0.175 0.000 1.042 133 G CA 0.297 45.459 45.100 0.104 0.000 0.623 133 G HN 0.816 nan 8.290 nan 0.000 0.509 134 Y N 2.495 122.757 120.300 -0.064 0.000 2.511 134 Y HA 0.501 5.044 4.550 -0.012 0.000 0.332 134 Y C 1.231 177.106 175.900 -0.042 0.000 1.177 134 Y CA -0.107 57.957 58.100 -0.060 0.000 1.422 134 Y CB 0.593 39.004 38.460 -0.081 0.000 1.271 134 Y HN 0.164 nan 8.280 nan 0.000 0.550 135 K N 1.972 122.401 120.400 0.048 0.000 2.130 135 K HA 0.642 4.952 4.320 -0.016 0.000 0.268 135 K C 0.315 176.887 176.600 -0.047 0.000 0.983 135 K CA -0.550 55.740 56.287 0.005 0.000 0.893 135 K CB 1.382 33.864 32.500 -0.030 0.000 1.066 135 K HN 0.851 nan 8.250 nan 0.000 0.450 136 G N 1.054 109.738 108.800 -0.194 0.000 2.788 136 G HA2 0.526 4.476 3.960 -0.016 0.000 0.293 136 G HA3 0.526 4.476 3.960 -0.016 0.000 0.293 136 G C -1.371 173.138 174.900 -0.652 0.000 1.305 136 G CA -0.650 44.025 45.100 -0.707 0.000 1.005 136 G HN 0.522 nan 8.290 nan 0.000 0.496 137 R N -0.423 119.702 120.500 -0.624 0.000 2.534 137 R HA 0.626 4.956 4.340 -0.016 0.000 0.301 137 R C -1.586 174.559 176.300 -0.258 0.000 0.961 137 R CA -0.436 55.496 56.100 -0.280 0.000 0.871 137 R CB 2.075 32.352 30.300 -0.038 0.000 1.170 137 R HN 0.323 nan 8.270 nan 0.000 0.446 138 V N 3.172 123.028 119.914 -0.097 0.000 2.555 138 V HA 0.540 4.651 4.120 -0.016 0.000 0.302 138 V C -0.279 175.823 176.094 0.014 0.000 1.038 138 V CA -0.606 61.721 62.300 0.046 0.000 0.887 138 V CB 1.969 33.910 31.823 0.196 0.000 0.991 138 V HN 1.007 nan 8.190 nan 0.000 0.434 139 T N 0.467 115.024 114.554 0.005 0.000 2.906 139 T HA 0.956 5.297 4.350 -0.016 0.000 0.295 139 T C -0.223 174.390 174.700 -0.145 0.000 1.061 139 T CA -0.332 61.705 62.100 -0.105 0.000 1.000 139 T CB 2.131 70.899 68.868 -0.167 0.000 1.103 139 T HN 1.428 nan 8.240 nan 0.000 0.486 140 G N -0.163 108.463 108.800 -0.291 0.000 2.328 140 G HA2 0.407 4.358 3.960 -0.016 0.000 0.295 140 G HA3 0.407 4.358 3.960 -0.016 0.000 0.295 140 G C -1.289 173.414 174.900 -0.329 0.000 1.413 140 G CA -0.855 44.072 45.100 -0.289 0.000 0.817 140 G HN 0.667 nan 8.290 nan 0.000 0.546 141 W N 1.150 122.475 121.300 0.042 0.000 3.102 141 W HA 0.382 5.033 4.660 -0.016 0.000 0.401 141 W C 1.105 177.648 176.519 0.039 0.000 1.070 141 W CA -0.203 57.157 57.345 0.025 0.000 1.921 141 W CB 0.789 30.262 29.460 0.023 0.000 1.118 141 W HN 0.817 nan 8.180 nan 0.000 0.647 142 G N 1.536 110.458 108.800 0.204 0.000 2.683 142 G HA2 -0.013 3.937 3.960 -0.016 0.000 0.260 142 G HA3 -0.013 3.937 3.960 -0.016 0.000 0.260 142 G C 0.400 175.371 174.900 0.119 0.000 1.238 142 G CA -0.435 44.758 45.100 0.156 0.000 0.934 142 G HN -0.075 nan 8.290 nan 0.000 0.534 143 N N -0.705 118.054 118.700 0.098 0.000 2.416 143 N HA 0.007 4.738 4.740 -0.016 0.000 0.246 143 N C 1.405 176.954 175.510 0.065 0.000 1.260 143 N CA -0.179 52.917 53.050 0.077 0.000 0.897 143 N CB 1.154 39.680 38.487 0.066 0.000 1.110 143 N HN 0.324 nan 8.380 nan 0.000 0.439 144 L N -0.069 121.186 121.223 0.055 0.000 2.492 144 L HA 0.035 4.365 4.340 -0.016 0.000 0.223 144 L C 0.679 177.573 176.870 0.041 0.000 1.132 144 L CA 0.700 55.567 54.840 0.045 0.000 0.850 144 L CB -0.260 41.822 42.059 0.039 0.000 0.966 144 L HN 0.581 nan 8.230 nan 0.000 0.454 145 K N -1.811 118.614 120.400 0.041 0.000 2.556 145 K HA 0.213 4.523 4.320 -0.016 0.000 0.274 145 K C 0.182 176.805 176.600 0.038 0.000 0.966 145 K CA -0.747 55.562 56.287 0.037 0.000 0.865 145 K CB 1.612 34.130 32.500 0.030 0.000 1.444 145 K HN -0.227 nan 8.250 nan 0.000 0.433 146 E N 0.865 121.086 120.200 0.035 0.000 2.077 146 E HA -0.079 4.261 4.350 -0.016 0.000 0.193 146 E C -0.142 176.477 176.600 0.032 0.000 0.989 146 E CA 1.526 57.947 56.400 0.035 0.000 0.800 146 E CB 0.213 29.932 29.700 0.031 0.000 0.746 146 E HN 0.645 nan 8.360 nan 0.000 0.452 150 G N 0.085 108.903 108.800 0.030 0.000 2.687 150 G HA2 0.079 4.030 3.960 -0.016 0.000 0.222 150 G HA3 0.079 4.030 3.960 -0.016 0.000 0.222 150 G C -0.650 174.276 174.900 0.044 0.000 1.445 150 G CA 0.324 45.445 45.100 0.035 0.000 0.836 150 G HN 0.373 nan 8.290 nan 0.000 0.598 151 Q N 1.510 121.338 119.800 0.046 0.000 2.274 151 Q HA 0.607 4.937 4.340 -0.016 0.000 0.260 151 Q C -2.782 173.254 176.000 0.061 0.000 0.974 151 Q CA -2.643 53.197 55.803 0.061 0.000 0.876 151 Q CB 1.818 30.593 28.738 0.061 0.000 1.297 151 Q HN 0.219 nan 8.270 nan 0.000 0.446 152 P HA 0.078 nan 4.420 nan 0.000 0.281 152 P C -0.183 177.163 177.300 0.076 0.000 1.249 152 P CA -0.377 62.765 63.100 0.071 0.000 0.810 152 P CB 1.907 33.653 31.700 0.077 0.000 1.008 153 S N 1.338 117.064 115.700 0.042 0.000 2.395 153 S HA 0.041 4.501 4.470 -0.016 0.000 0.225 153 S C 0.906 175.514 174.600 0.013 0.000 1.027 153 S CA 0.889 59.103 58.200 0.023 0.000 0.965 153 S CB -0.441 62.764 63.200 0.009 0.000 0.812 153 S HN 0.470 nan 8.310 nan 0.000 0.482 154 V N -0.921 118.983 119.914 -0.017 0.000 3.141 154 V HA 0.679 4.790 4.120 -0.016 0.000 0.312 154 V C -0.331 175.712 176.094 -0.085 0.000 1.157 154 V CA -1.509 60.708 62.300 -0.139 0.000 1.041 154 V CB 1.069 32.565 31.823 -0.545 0.000 1.071 154 V HN 0.225 nan 8.190 nan 0.000 0.441 155 L N 2.572 123.669 121.223 -0.209 0.000 2.615 155 L HA 0.238 4.568 4.340 -0.016 0.000 0.284 155 L C 0.214 176.894 176.870 -0.317 0.000 1.237 155 L CA 1.237 55.747 54.840 -0.550 0.000 0.905 155 L CB -0.162 41.556 42.059 -0.567 0.000 1.149 155 L HN 0.844 nan 8.230 nan 0.000 0.499 156 Q N 3.853 123.468 119.800 -0.307 0.000 2.257 156 Q HA 0.683 5.013 4.340 -0.016 0.000 0.262 156 Q C -1.096 174.815 176.000 -0.149 0.000 0.997 156 Q CA -0.662 55.048 55.803 -0.155 0.000 0.873 156 Q CB 2.249 30.936 28.738 -0.084 0.000 1.312 156 Q HN 0.535 nan 8.270 nan 0.000 0.450 157 V N 0.628 120.492 119.914 -0.082 0.000 2.841 157 V HA 0.692 4.802 4.120 -0.016 0.000 0.310 157 V C -0.912 175.173 176.094 -0.016 0.000 1.090 157 V CA -0.815 61.446 62.300 -0.064 0.000 0.930 157 V CB 2.462 34.239 31.823 -0.076 0.000 1.014 157 V HN 0.511 nan 8.190 nan 0.000 0.425 158 V N 3.283 123.198 119.914 0.002 0.000 2.969 158 V HA 0.605 4.715 4.120 -0.016 0.000 0.304 158 V C -1.503 174.609 176.094 0.030 0.000 1.192 158 V CA -0.518 61.806 62.300 0.040 0.000 0.962 158 V CB 2.656 34.522 31.823 0.072 0.000 1.045 158 V HN 0.946 nan 8.190 nan 0.000 0.428 159 N N 5.844 124.577 118.700 0.055 0.000 2.421 159 N HA 0.733 5.463 4.740 -0.016 0.000 0.285 159 N C -1.170 174.360 175.510 0.034 0.000 1.027 159 N CA -0.177 52.886 53.050 0.021 0.000 0.918 159 N CB 1.887 40.402 38.487 0.046 0.000 1.152 159 N HN 0.604 nan 8.380 nan 0.000 0.485 160 L N 2.465 123.656 121.223 -0.054 0.000 2.422 160 L HA 0.569 4.900 4.340 -0.016 0.000 0.264 160 L C -2.423 174.373 176.870 -0.122 0.000 0.984 160 L CA -1.893 52.860 54.840 -0.145 0.000 0.819 160 L CB 3.165 45.224 42.059 -0.001 0.000 1.330 160 L HN 0.266 nan 8.230 nan 0.000 0.410 161 P HA 0.281 nan 4.420 nan 0.000 0.284 161 P C -0.528 176.744 177.300 -0.046 0.000 1.253 161 P CA -0.320 62.704 63.100 -0.126 0.000 0.800 161 P CB 1.331 32.913 31.700 -0.195 0.000 0.961 162 I N 2.171 122.746 120.570 0.009 0.000 2.692 162 I HA 0.070 4.230 4.170 -0.016 0.000 0.284 162 I C 0.662 176.714 176.117 -0.109 0.000 1.159 162 I CA -0.122 61.144 61.300 -0.057 0.000 1.423 162 I CB 0.629 38.548 38.000 -0.134 0.000 1.380 162 I HN 0.062 nan 8.210 nan 0.000 0.580 163 V N 5.499 125.313 119.914 -0.167 0.000 2.630 163 V HA 0.186 4.296 4.120 -0.016 0.000 0.305 163 V C -0.094 175.880 176.094 -0.200 0.000 1.046 163 V CA -0.866 61.288 62.300 -0.244 0.000 0.934 163 V CB 1.776 33.298 31.823 -0.501 0.000 1.003 163 V HN 0.646 nan 8.190 nan 0.000 0.451 164 E N 1.863 121.961 120.200 -0.170 0.000 2.452 164 E HA 0.055 4.396 4.350 -0.016 0.000 0.261 164 E C 1.082 177.620 176.600 -0.104 0.000 0.987 164 E CA 0.194 56.525 56.400 -0.115 0.000 0.926 164 E CB 0.301 29.951 29.700 -0.084 0.000 0.934 164 E HN 0.498 nan 8.360 nan 0.000 0.452 165 R N 4.185 124.653 120.500 -0.053 0.000 2.103 165 R HA -0.148 4.182 4.340 -0.016 0.000 0.242 165 R C -0.860 175.445 176.300 0.009 0.000 1.142 165 R CA 1.608 57.705 56.100 -0.006 0.000 0.960 165 R CB -0.785 29.531 30.300 0.026 0.000 0.858 165 R HN 0.456 nan 8.270 nan 0.000 0.439 166 P HA -0.118 nan 4.420 nan 0.000 0.217 166 P C 1.193 178.502 177.300 0.015 0.000 1.150 166 P CA 1.043 64.152 63.100 0.015 0.000 0.832 166 P CB 0.091 31.795 31.700 0.006 0.000 0.787 167 V N -0.778 119.116 119.914 -0.033 0.000 2.358 167 V HA -0.259 3.851 4.120 -0.016 0.000 0.246 167 V C 2.493 178.558 176.094 -0.048 0.000 1.047 167 V CA 1.842 64.109 62.300 -0.055 0.000 1.035 167 V CB -1.441 30.288 31.823 -0.157 0.000 0.658 167 V HN 0.207 nan 8.190 nan 0.000 0.452 168 c N 0.029 118.574 118.600 -0.092 0.000 2.413 168 c HA -0.182 4.378 4.570 -0.016 0.000 0.277 168 c C 2.759 177.011 174.090 0.269 0.000 1.228 168 c CA 1.120 57.460 56.329 0.018 0.000 1.731 168 c CB -1.010 41.489 42.510 -0.019 0.000 2.042 168 c HN 0.541 nan 8.230 nan 0.000 0.468 169 K N 0.599 121.114 120.400 0.192 0.000 2.057 169 K HA -0.137 4.173 4.320 -0.016 0.000 0.207 169 K C 1.303 177.999 176.600 0.160 0.000 1.049 169 K CA 1.523 57.922 56.287 0.185 0.000 0.931 169 K CB -0.298 32.275 32.500 0.122 0.000 0.714 169 K HN 0.455 nan 8.250 nan 0.000 0.440 170 D N 0.132 120.611 120.400 0.131 0.000 2.378 170 D HA -0.063 4.567 4.640 -0.016 0.000 0.227 170 D C 1.537 177.930 176.300 0.155 0.000 1.012 170 D CA 0.763 54.834 54.000 0.118 0.000 0.905 170 D CB 0.130 40.984 40.800 0.091 0.000 0.895 170 D HN 0.191 nan 8.370 nan 0.000 0.532 171 S N -1.653 114.181 115.700 0.223 0.000 2.548 171 S HA 0.079 4.540 4.470 -0.016 0.000 0.215 171 S C 0.885 175.626 174.600 0.235 0.000 0.976 171 S CA -0.154 58.206 58.200 0.267 0.000 0.908 171 S CB 0.593 64.060 63.200 0.444 0.000 0.781 171 S HN 0.073 nan 8.310 nan 0.000 0.519 172 T N -0.011 114.670 114.554 0.212 0.000 2.816 172 T HA 0.491 4.831 4.350 -0.016 0.000 0.299 172 T C -0.223 174.539 174.700 0.104 0.000 1.230 172 T CA -0.807 61.395 62.100 0.171 0.000 1.007 172 T CB 1.612 70.615 68.868 0.225 0.000 1.289 172 T HN 0.119 nan 8.240 nan 0.000 0.508 173 R N 0.965 121.501 120.500 0.060 0.000 2.312 173 R HA 0.378 4.709 4.340 -0.016 0.000 0.205 173 R C 0.489 176.776 176.300 -0.022 0.000 0.904 173 R CA 0.013 56.124 56.100 0.019 0.000 1.052 173 R CB 0.086 30.388 30.300 0.003 0.000 1.014 173 R HN 0.523 nan 8.270 nan 0.000 0.503 174 I N 1.742 122.286 120.570 -0.043 0.000 2.634 174 I HA 0.032 4.192 4.170 -0.016 0.000 0.284 174 I C 0.760 176.829 176.117 -0.081 0.000 1.124 174 I CA -0.285 60.929 61.300 -0.142 0.000 1.417 174 I CB 0.591 38.383 38.000 -0.347 0.000 1.396 174 I HN -0.043 nan 8.210 nan 0.000 0.571 175 R N 6.175 126.612 120.500 -0.105 0.000 2.296 175 R HA 0.243 4.573 4.340 -0.016 0.000 0.323 175 R C -0.736 175.554 176.300 -0.017 0.000 1.067 175 R CA -0.511 55.559 56.100 -0.050 0.000 0.946 175 R CB 0.273 30.533 30.300 -0.067 0.000 0.991 175 R HN 0.415 nan 8.270 nan 0.000 0.448 176 I N 4.325 124.929 120.570 0.056 0.000 2.396 176 I HA 0.151 4.311 4.170 -0.016 0.000 0.292 176 I C 1.016 177.200 176.117 0.112 0.000 0.999 176 I CA -0.108 61.273 61.300 0.135 0.000 1.310 176 I CB 1.132 39.271 38.000 0.232 0.000 1.404 176 I HN 0.711 nan 8.210 nan 0.000 0.496 177 T N 0.347 114.979 114.554 0.130 0.000 2.927 177 T HA 0.360 4.700 4.350 -0.016 0.000 0.286 177 T C 0.584 175.355 174.700 0.120 0.000 1.040 177 T CA -0.677 61.477 62.100 0.090 0.000 1.010 177 T CB 1.808 70.707 68.868 0.052 0.000 1.177 177 T HN 0.456 nan 8.240 nan 0.000 0.546 178 D N 0.540 120.985 120.400 0.075 0.000 2.350 178 D HA -0.035 4.595 4.640 -0.016 0.000 0.216 178 D C 0.959 177.304 176.300 0.076 0.000 0.968 178 D CA 0.576 54.618 54.000 0.070 0.000 0.894 178 D CB -0.090 40.716 40.800 0.010 0.000 0.909 178 D HN 0.468 nan 8.370 nan 0.000 0.520 179 N N 0.038 118.791 118.700 0.089 0.000 2.370 179 N HA 0.084 4.814 4.740 -0.016 0.000 0.198 179 N C 0.225 175.881 175.510 0.243 0.000 1.156 179 N CA 0.238 53.359 53.050 0.118 0.000 0.839 179 N CB 0.550 39.063 38.487 0.043 0.000 0.989 179 N HN 0.286 nan 8.380 nan 0.000 0.468 180 M N 0.099 119.870 119.600 0.284 0.000 2.572 180 M HA 0.480 4.950 4.480 -0.016 0.000 0.299 180 M C -1.183 175.326 176.300 0.348 0.000 1.205 180 M CA -1.063 54.411 55.300 0.289 0.000 0.876 180 M CB 2.564 35.377 32.600 0.355 0.000 1.728 180 M HN -0.062 nan 8.290 nan 0.000 0.458 181 F N -0.000 120.020 119.950 0.117 0.000 2.645 181 F HA 0.885 5.397 4.527 -0.026 0.000 0.310 181 F C -1.072 174.588 175.800 -0.232 0.000 1.102 181 F CA -1.482 56.485 58.000 -0.056 0.000 0.952 181 F CB 0.835 39.741 39.000 -0.157 0.000 1.326 181 F HN 0.855 nan 8.300 nan 0.000 0.456 182 c N 1.945 120.416 118.600 -0.214 0.000 2.667 182 c HA 1.033 5.594 4.570 -0.016 0.000 0.323 182 c C -0.572 173.396 174.090 -0.202 0.000 1.214 182 c CA -0.003 55.992 56.329 -0.557 0.000 1.721 182 c CB 0.794 42.517 42.510 -1.312 0.000 2.275 182 c HN 1.620 nan 8.230 nan 0.000 0.491 183 A N 1.465 124.228 122.820 -0.095 0.000 2.520 183 A HA 0.731 5.041 4.320 -0.016 0.000 0.298 183 A C -1.542 176.128 177.584 0.144 0.000 1.051 183 A CA -0.446 51.593 52.037 0.004 0.000 0.690 183 A CB 0.640 19.638 19.000 -0.003 0.000 1.281 183 A HN 0.903 nan 8.150 nan 0.000 0.402 184 Y N 1.118 121.540 120.300 0.204 0.000 2.326 184 Y HA 0.262 4.803 4.550 -0.013 0.000 0.333 184 Y C 1.511 177.546 175.900 0.226 0.000 1.240 184 Y CA 0.316 58.522 58.100 0.176 0.000 1.365 184 Y CB 1.098 39.615 38.460 0.096 0.000 1.289 184 Y HN 0.734 nan 8.280 nan 0.000 0.548 185 K N 1.297 121.934 120.400 0.394 0.000 2.426 185 K HA 0.040 4.351 4.320 -0.016 0.000 0.193 185 K C -0.091 176.620 176.600 0.185 0.000 1.028 185 K CA 0.068 56.543 56.287 0.315 0.000 1.047 185 K CB 0.026 32.682 32.500 0.262 0.000 0.821 185 K HN 0.602 nan 8.250 nan 0.000 0.513 186 K N 1.239 121.426 120.400 -0.356 0.000 4.127 186 K HA -0.265 4.045 4.320 -0.016 0.000 0.554 186 K C -0.205 176.147 176.600 -0.414 0.000 2.533 186 K CA 1.097 57.041 56.287 -0.572 0.000 1.971 186 K CB -0.117 31.654 32.500 -1.215 0.000 1.601 186 K HN 0.224 nan 8.250 nan 0.000 0.443 187 R N -0.318 120.078 120.500 -0.172 0.000 3.018 187 R HA 0.796 5.126 4.340 -0.016 0.000 0.243 187 R C -0.285 176.141 176.300 0.210 0.000 1.315 187 R CA -0.756 55.390 56.100 0.077 0.000 1.039 187 R CB 2.096 32.415 30.300 0.033 0.000 1.315 187 R HN 0.848 nan 8.270 nan 0.000 0.492 188 G N 0.682 109.593 108.800 0.186 0.000 2.326 188 G HA2 0.280 4.230 3.960 -0.016 0.000 0.478 188 G HA3 0.280 4.230 3.960 -0.016 0.000 0.478 188 G C -2.040 172.954 174.900 0.156 0.000 1.551 188 G CA -0.596 44.608 45.100 0.174 0.000 0.946 188 G HN 0.592 nan 8.290 nan 0.000 0.671 189 D N -0.667 119.808 120.400 0.126 0.000 2.755 189 D HA 0.723 5.354 4.640 -0.016 0.000 0.277 189 D C 0.208 176.578 176.300 0.116 0.000 1.261 189 D CA 0.649 54.724 54.000 0.125 0.000 0.759 189 D CB 1.371 42.222 40.800 0.084 0.000 1.279 189 D HN 1.281 nan 8.370 nan 0.000 0.420 190 A N 0.076 122.970 122.820 0.123 0.000 2.257 190 A HA 0.742 5.052 4.320 -0.016 0.000 0.289 190 A C 0.058 177.687 177.584 0.074 0.000 1.095 190 A CA -0.147 51.953 52.037 0.105 0.000 0.836 190 A CB 0.766 19.829 19.000 0.105 0.000 1.111 190 A HN 0.677 nan 8.150 nan 0.000 0.497 191 C N -1.058 118.288 119.300 0.077 0.000 3.311 191 C HA 0.550 5.001 4.460 -0.016 0.000 0.366 191 C C -0.081 174.961 174.990 0.086 0.000 1.694 191 C CA -0.496 58.566 59.018 0.072 0.000 1.244 191 C CB 0.878 28.659 27.740 0.068 0.000 2.038 191 C HN 1.004 nan 8.230 nan 0.000 0.436 192 E N 0.070 120.320 120.200 0.083 0.000 2.493 192 E HA 0.364 4.705 4.350 -0.016 0.000 0.255 192 E C 0.946 177.613 176.600 0.111 0.000 0.999 192 E CA 1.439 57.895 56.400 0.093 0.000 0.934 192 E CB -0.067 29.679 29.700 0.077 0.000 0.940 192 E HN 1.268 nan 8.360 nan 0.000 0.473 193 G N 4.591 113.469 108.800 0.131 0.000 2.238 193 G HA2 -0.219 3.732 3.960 -0.016 0.000 0.217 193 G HA3 -0.219 3.732 3.960 -0.016 0.000 0.217 193 G C 0.636 175.643 174.900 0.179 0.000 0.996 193 G CA 0.209 45.401 45.100 0.154 0.000 0.632 193 G HN 0.656 nan 8.290 nan 0.000 0.503 194 D N 1.076 121.570 120.400 0.156 0.000 2.333 194 D HA 0.176 4.806 4.640 -0.016 0.000 0.208 194 D C 1.403 177.799 176.300 0.160 0.000 0.984 194 D CA 0.744 54.834 54.000 0.150 0.000 0.873 194 D CB 0.088 40.959 40.800 0.120 0.000 0.935 194 D HN 0.365 nan 8.370 nan 0.000 0.521 195 S N -0.504 115.301 115.700 0.176 0.000 2.558 195 S HA 0.272 4.732 4.470 -0.016 0.000 0.291 195 S C 1.578 176.266 174.600 0.147 0.000 1.306 195 S CA 0.849 59.178 58.200 0.214 0.000 1.056 195 S CB 0.938 64.386 63.200 0.414 0.000 0.836 195 S HN 0.479 nan 8.310 nan 0.000 0.504 196 G N 1.828 110.701 108.800 0.122 0.000 2.253 196 G HA2 -0.196 3.754 3.960 -0.016 0.000 0.251 196 G HA3 -0.196 3.754 3.960 -0.016 0.000 0.251 196 G C 0.453 175.442 174.900 0.150 0.000 0.998 196 G CA 0.028 45.178 45.100 0.083 0.000 0.621 196 G HN 1.137 nan 8.290 nan 0.000 0.524 197 G N 0.869 109.773 108.800 0.175 0.000 2.651 197 G HA2 0.589 4.539 3.960 -0.016 0.000 0.260 197 G HA3 0.589 4.539 3.960 -0.016 0.000 0.260 197 G C -2.011 173.029 174.900 0.233 0.000 1.216 197 G CA -0.158 45.058 45.100 0.193 0.000 0.913 197 G HN 0.403 nan 8.290 nan 0.000 0.535 198 P HA 0.340 nan 4.420 nan 0.000 0.290 198 P C -1.542 175.944 177.300 0.311 0.000 1.275 198 P CA -0.568 62.693 63.100 0.269 0.000 0.841 198 P CB 1.681 33.519 31.700 0.229 0.000 1.042 199 F N 4.367 124.425 119.950 0.180 0.000 2.403 199 F HA 0.411 4.932 4.527 -0.010 0.000 0.355 199 F C -0.705 175.175 175.800 0.134 0.000 1.119 199 F CA -0.707 57.361 58.000 0.114 0.000 1.007 199 F CB 0.822 39.819 39.000 -0.005 0.000 1.194 199 F HN 0.174 nan 8.300 nan 0.000 0.443 200 V N 4.241 124.129 119.914 -0.044 0.000 2.919 200 V HA 0.729 4.839 4.120 -0.016 0.000 0.316 200 V C -0.704 175.447 176.094 0.095 0.000 1.077 200 V CA -0.942 61.428 62.300 0.117 0.000 0.977 200 V CB 2.091 34.041 31.823 0.212 0.000 1.039 200 V HN 0.816 nan 8.190 nan 0.000 0.441 201 M N 2.449 122.175 119.600 0.210 0.000 2.446 201 M HA 0.518 4.989 4.480 -0.016 0.000 0.294 201 M C -0.915 175.331 176.300 -0.091 0.000 1.158 201 M CA -0.542 54.798 55.300 0.067 0.000 0.899 201 M CB 2.735 35.359 32.600 0.040 0.000 1.687 201 M HN 0.789 nan 8.290 nan 0.000 0.455 202 K N 1.500 121.576 120.400 -0.540 0.000 2.264 202 K HA 0.343 4.653 4.320 -0.016 0.000 0.277 202 K C 0.333 176.693 176.600 -0.399 0.000 1.067 202 K CA -0.122 55.613 56.287 -0.920 0.000 0.900 202 K CB 1.363 32.891 32.500 -1.621 0.000 1.124 202 K HN 0.763 nan 8.250 nan 0.000 0.469 203 S N 4.010 119.607 115.700 -0.172 0.000 2.159 203 S HA -0.202 4.258 4.470 -0.016 0.000 0.163 203 S C 0.895 175.421 174.600 -0.124 0.000 1.394 203 S CA 1.445 59.598 58.200 -0.078 0.000 2.434 203 S CB -0.430 62.814 63.200 0.074 0.000 0.341 203 S HN 1.037 nan 8.310 nan 0.000 0.348 204 N N 0.850 119.549 118.700 -0.002 0.000 2.231 204 N HA -0.362 4.369 4.740 -0.016 0.000 0.232 204 N C -0.289 175.216 175.510 -0.009 0.000 1.357 204 N CA 1.045 54.102 53.050 0.012 0.000 0.795 204 N CB -1.531 36.988 38.487 0.054 0.000 1.266 204 N HN 0.621 nan 8.380 nan 0.000 0.616 205 N N -0.821 117.848 118.700 -0.051 0.000 2.725 205 N HA -0.167 4.563 4.740 -0.016 0.000 0.249 205 N C -0.871 174.563 175.510 -0.126 0.000 1.103 205 N CA 1.283 54.269 53.050 -0.107 0.000 0.707 205 N CB -0.766 37.681 38.487 -0.066 0.000 1.043 205 N HN 0.645 nan 8.380 nan 0.000 0.553 206 R N -0.970 119.461 120.500 -0.115 0.000 2.664 206 R HA 0.384 4.715 4.340 -0.016 0.000 0.286 206 R C -0.326 175.806 176.300 -0.279 0.000 0.967 206 R CA -0.575 55.432 56.100 -0.154 0.000 0.933 206 R CB 0.846 31.020 30.300 -0.211 0.000 1.146 206 R HN 0.036 nan 8.270 nan 0.000 0.468 207 W N 1.796 122.954 121.300 -0.238 0.000 2.316 207 W HA 0.279 4.928 4.660 -0.018 0.000 0.311 207 W C -0.472 175.716 176.519 -0.552 0.000 1.217 207 W CA 0.082 57.262 57.345 -0.274 0.000 1.199 207 W CB 0.520 29.815 29.460 -0.275 0.000 1.202 207 W HN 0.392 nan 8.180 nan 0.000 0.528 208 Y N 1.246 121.544 120.300 -0.004 0.000 2.409 208 Y HA 0.218 4.759 4.550 -0.015 0.000 0.343 208 Y C 0.114 176.004 175.900 -0.017 0.000 0.973 208 Y CA -1.350 56.721 58.100 -0.047 0.000 1.064 208 Y CB 1.872 40.315 38.460 -0.028 0.000 1.207 208 Y HN 0.306 nan 8.280 nan 0.000 0.452 209 Q N 3.483 123.350 119.800 0.111 0.000 2.377 209 Q HA 0.212 4.542 4.340 -0.016 0.000 0.249 209 Q C -0.003 176.141 176.000 0.241 0.000 1.005 209 Q CA -0.384 55.502 55.803 0.139 0.000 0.912 209 Q CB 0.608 29.389 28.738 0.072 0.000 1.223 209 Q HN 0.757 nan 8.270 nan 0.000 0.459 210 M N 1.875 121.660 119.600 0.308 0.000 2.501 210 M HA 0.278 4.748 4.480 -0.016 0.000 0.261 210 M C 0.724 177.247 176.300 0.371 0.000 1.129 210 M CA 0.516 55.977 55.300 0.267 0.000 1.126 210 M CB 0.131 32.834 32.600 0.171 0.000 1.359 210 M HN 0.566 nan 8.290 nan 0.000 0.471 211 G N 0.172 109.260 108.800 0.481 0.000 2.708 211 G HA2 0.734 4.685 3.960 -0.016 0.000 0.289 211 G HA3 0.734 4.685 3.960 -0.016 0.000 0.289 211 G C -1.495 173.624 174.900 0.364 0.000 1.416 211 G CA -0.608 44.738 45.100 0.409 0.000 0.829 211 G HN 0.123 nan 8.290 nan 0.000 0.480 212 I N 0.549 121.293 120.570 0.289 0.000 2.498 212 I HA 0.257 4.418 4.170 -0.016 0.000 0.290 212 I C -0.031 176.225 176.117 0.231 0.000 1.032 212 I CA -1.059 60.401 61.300 0.267 0.000 1.073 212 I CB 2.381 40.500 38.000 0.199 0.000 1.251 212 I HN 0.132 nan 8.210 nan 0.000 0.426 213 V N 5.213 125.270 119.914 0.240 0.000 2.452 213 V HA -0.061 4.049 4.120 -0.016 0.000 0.286 213 V C 0.958 177.063 176.094 0.017 0.000 0.995 213 V CA 0.795 63.097 62.300 0.002 0.000 1.116 213 V CB 0.630 32.519 31.823 0.110 0.000 0.954 213 V HN 0.977 nan 8.190 nan 0.000 0.473 214 S N 5.590 121.208 115.700 -0.137 0.000 2.694 214 S HA 0.299 4.759 4.470 -0.016 0.000 0.225 214 S C 0.074 174.780 174.600 0.176 0.000 1.012 214 S CA 0.041 58.325 58.200 0.141 0.000 0.896 214 S CB 0.463 63.764 63.200 0.169 0.000 0.838 214 S HN 0.872 nan 8.310 nan 0.000 0.604 215 W N -0.311 120.917 121.300 -0.120 0.000 3.066 215 W HA 0.637 5.281 4.660 -0.026 0.000 0.330 215 W C -0.685 175.818 176.519 -0.026 0.000 1.253 215 W CA -0.688 56.586 57.345 -0.117 0.000 1.187 215 W CB 0.385 29.754 29.460 -0.152 0.000 1.434 215 W HN 0.461 nan 8.180 nan 0.000 0.572 216 G N 0.510 109.470 108.800 0.267 0.000 2.601 216 G HA2 0.499 4.449 3.960 -0.016 0.000 0.291 216 G HA3 0.499 4.449 3.960 -0.016 0.000 0.291 216 G C -1.945 173.109 174.900 0.256 0.000 1.456 216 G CA -0.827 44.368 45.100 0.159 0.000 0.804 216 G HN 0.494 nan 8.290 nan 0.000 0.499 220 C N 0.551 119.872 119.300 0.036 0.000 3.206 220 C HA 0.803 5.253 4.460 -0.016 0.000 0.206 220 C C 0.244 175.249 174.990 0.026 0.000 1.836 220 C CA -0.585 58.453 59.018 0.035 0.000 1.382 220 C CB -1.489 26.277 27.740 0.043 0.000 2.405 220 C HN 0.614 nan 8.230 nan 0.000 0.516 221 R N 0.122 120.606 120.500 -0.027 0.000 3.329 221 R HA 0.147 4.478 4.340 -0.016 0.000 0.251 221 R C -2.156 174.098 176.300 -0.077 0.000 1.023 221 R CA -0.705 55.375 56.100 -0.033 0.000 1.009 221 R CB 0.747 31.035 30.300 -0.020 0.000 1.250 221 R HN 0.160 nan 8.270 nan 0.000 0.518 222 D N 0.561 120.929 120.400 -0.053 0.000 2.458 222 D HA 0.276 4.906 4.640 -0.016 0.000 0.243 222 D C 1.346 177.590 176.300 -0.093 0.000 1.146 222 D CA 2.209 56.171 54.000 -0.064 0.000 0.877 222 D CB 0.919 41.706 40.800 -0.021 0.000 1.176 222 D HN 0.738 nan 8.370 nan 0.000 0.461 223 G N 1.748 110.451 108.800 -0.161 0.000 2.179 223 G HA2 -0.245 3.705 3.960 -0.016 0.000 0.260 223 G HA3 -0.245 3.705 3.960 -0.016 0.000 0.260 223 G C 0.409 175.154 174.900 -0.258 0.000 0.977 223 G CA 0.102 45.123 45.100 -0.132 0.000 0.641 223 G HN 0.417 nan 8.290 nan 0.000 0.533 224 K N -0.506 119.640 120.400 -0.422 0.000 2.221 224 K HA 0.777 5.087 4.320 -0.016 0.000 0.243 224 K C -0.920 175.246 176.600 -0.723 0.000 0.968 224 K CA -0.603 55.488 56.287 -0.326 0.000 0.846 224 K CB 1.596 34.037 32.500 -0.097 0.000 1.141 224 K HN 0.206 nan 8.250 nan 0.000 0.434 225 Y N -1.565 118.753 120.300 0.030 0.000 2.524 225 Y HA 0.387 4.928 4.550 -0.015 0.000 0.347 225 Y C 0.691 176.480 175.900 -0.185 0.000 1.005 225 Y CA -1.102 56.940 58.100 -0.096 0.000 1.025 225 Y CB 1.956 40.281 38.460 -0.225 0.000 1.275 225 Y HN 0.690 nan 8.280 nan 0.000 0.460 226 G N 1.221 109.995 108.800 -0.044 0.000 2.432 226 G HA2 0.453 4.404 3.960 -0.016 0.000 0.257 226 G HA3 0.453 4.404 3.960 -0.016 0.000 0.257 226 G C -1.433 173.129 174.900 -0.564 0.000 1.238 226 G CA -0.124 44.848 45.100 -0.214 0.000 0.838 226 G HN 0.326 nan 8.290 nan 0.000 0.547 227 F N 0.320 119.735 119.950 -0.891 0.000 2.443 227 F HA 0.553 5.066 4.527 -0.023 0.000 0.335 227 F C -0.458 174.697 175.800 -1.075 0.000 1.104 227 F CA -0.426 56.995 58.000 -0.966 0.000 1.013 227 F CB 2.060 40.112 39.000 -1.579 0.000 1.136 227 F HN 0.321 nan 8.300 nan 0.000 0.470 228 Y N -0.003 119.904 120.300 -0.656 0.000 2.462 228 Y HA 0.410 4.947 4.550 -0.020 0.000 0.346 228 Y C 0.174 175.774 175.900 -0.500 0.000 0.976 228 Y CA -1.430 56.255 58.100 -0.692 0.000 1.044 228 Y CB 1.649 39.307 38.460 -1.336 0.000 1.230 228 Y HN 0.410 nan 8.280 nan 0.000 0.455 229 T N 2.671 117.205 114.554 -0.034 0.000 2.888 229 T HA -0.039 4.301 4.350 -0.016 0.000 0.301 229 T C -0.171 174.655 174.700 0.210 0.000 1.001 229 T CA -0.070 62.099 62.100 0.115 0.000 1.147 229 T CB -0.147 68.813 68.868 0.154 0.000 0.931 229 T HN 0.463 nan 8.240 nan 0.000 0.541 230 H N 4.458 123.660 119.070 0.219 0.000 3.157 230 H HA 0.157 4.723 4.556 0.016 0.000 0.260 230 H C 1.037 176.522 175.328 0.263 0.000 1.232 230 H CA -0.541 55.720 56.048 0.355 0.000 1.488 230 H CB -0.115 29.831 29.762 0.306 0.000 1.548 230 H HN 0.393 nan 8.280 nan 0.000 0.487 231 V N 5.893 126.066 119.914 0.432 0.000 2.287 231 V HA -0.302 3.809 4.120 -0.016 0.000 0.248 231 V C 2.224 178.534 176.094 0.360 0.000 1.053 231 V CA 1.964 64.476 62.300 0.353 0.000 1.027 231 V CB -0.904 31.101 31.823 0.303 0.000 0.646 231 V HN 0.599 nan 8.190 nan 0.000 0.447 232 F N 1.257 121.416 119.950 0.347 0.000 2.171 232 F HA -0.153 4.368 4.527 -0.011 0.000 0.300 232 F C 2.564 178.476 175.800 0.186 0.000 1.090 232 F CA 1.612 59.761 58.000 0.249 0.000 1.293 232 F CB -0.341 38.795 39.000 0.226 0.000 1.013 232 F HN -0.034 nan 8.300 nan 0.000 0.486 233 R N 0.118 120.630 120.500 0.019 0.000 2.193 233 R HA -0.072 4.258 4.340 -0.016 0.000 0.229 233 R C 1.471 177.685 176.300 -0.142 0.000 1.110 233 R CA 1.198 57.157 56.100 -0.235 0.000 0.988 233 R CB -0.441 29.670 30.300 -0.314 0.000 0.871 233 R HN 0.379 nan 8.270 nan 0.000 0.458 234 L N -0.190 121.031 121.223 -0.004 0.000 2.857 234 L HA 0.166 4.496 4.340 -0.016 0.000 0.249 234 L C 1.911 178.879 176.870 0.163 0.000 1.172 234 L CA -0.102 54.810 54.840 0.121 0.000 0.980 234 L CB 0.196 42.368 42.059 0.189 0.000 1.299 234 L HN -0.042 nan 8.230 nan 0.000 0.535 235 K N 1.054 121.442 120.400 -0.021 0.000 2.148 235 K HA -0.138 4.172 4.320 -0.016 0.000 0.204 235 K C 1.790 178.377 176.600 -0.023 0.000 1.050 235 K CA 1.176 57.453 56.287 -0.016 0.000 0.942 235 K CB 0.241 32.680 32.500 -0.102 0.000 0.724 235 K HN 0.246 nan 8.250 nan 0.000 0.446 236 K N -0.530 119.846 120.400 -0.041 0.000 2.097 236 K HA -0.200 4.110 4.320 -0.016 0.000 0.206 236 K C 1.796 178.411 176.600 0.026 0.000 1.049 236 K CA 1.656 57.931 56.287 -0.020 0.000 0.933 236 K CB -0.267 32.224 32.500 -0.014 0.000 0.717 236 K HN 0.311 nan 8.250 nan 0.000 0.442 237 W N 1.953 123.228 121.300 -0.042 0.000 2.381 237 W HA -0.115 4.536 4.660 -0.015 0.000 0.301 237 W C 1.524 177.998 176.519 -0.074 0.000 1.205 237 W CA 1.167 58.482 57.345 -0.049 0.000 1.285 237 W CB -0.229 29.230 29.460 -0.002 0.000 1.133 237 W HN -0.100 nan 8.180 nan 0.000 0.521 238 I N 0.541 121.027 120.570 -0.140 0.000 2.163 238 I HA -0.362 3.798 4.170 -0.016 0.000 0.243 238 I C 2.521 178.344 176.117 -0.490 0.000 1.085 238 I CA 1.990 63.042 61.300 -0.413 0.000 1.347 238 I CB -0.859 37.084 38.000 -0.094 0.000 1.044 238 I HN 0.074 nan 8.210 nan 0.000 0.408 239 Q N 1.452 121.075 119.800 -0.295 0.000 2.084 239 Q HA -0.240 4.090 4.340 -0.016 0.000 0.202 239 Q C 2.114 177.922 176.000 -0.321 0.000 0.978 239 Q CA 1.803 57.444 55.803 -0.271 0.000 0.844 239 Q CB -0.203 28.443 28.738 -0.153 0.000 0.898 239 Q HN 0.299 nan 8.270 nan 0.000 0.426 240 K N -0.942 119.267 120.400 -0.318 0.000 2.026 240 K HA -0.124 4.186 4.320 -0.016 0.000 0.208 240 K C 1.852 178.217 176.600 -0.392 0.000 1.048 240 K CA 1.508 57.617 56.287 -0.297 0.000 0.929 240 K CB -0.086 32.281 32.500 -0.221 0.000 0.713 240 K HN 0.152 nan 8.250 nan 0.000 0.439 241 V N 1.642 121.201 119.914 -0.591 0.000 2.295 241 V HA -0.266 3.844 4.120 -0.016 0.000 0.246 241 V C 2.288 178.069 176.094 -0.523 0.000 1.049 241 V CA 1.831 63.798 62.300 -0.556 0.000 1.024 241 V CB -0.333 30.906 31.823 -0.974 0.000 0.648 241 V HN 0.333 nan 8.190 nan 0.000 0.447 242 I N 0.082 120.196 120.570 -0.759 0.000 2.286 242 I HA -0.215 3.946 4.170 -0.016 0.000 0.248 242 I C 2.239 178.151 176.117 -0.342 0.000 1.115 242 I CA 1.465 62.300 61.300 -0.776 0.000 1.392 242 I CB -0.502 36.961 38.000 -0.894 0.000 1.065 242 I HN 0.333 nan 8.210 nan 0.000 0.418 243 D N 0.298 120.513 120.400 -0.308 0.000 2.117 243 D HA -0.225 4.405 4.640 -0.016 0.000 0.198 243 D C 2.084 178.252 176.300 -0.220 0.000 0.982 243 D CA 1.164 55.038 54.000 -0.210 0.000 0.828 243 D CB -0.201 40.485 40.800 -0.190 0.000 0.967 243 D HN 0.426 nan 8.370 nan 0.000 0.464 244 Q N -1.061 118.534 119.800 -0.343 0.000 2.187 244 Q HA -0.060 4.271 4.340 -0.016 0.000 0.199 244 Q C 1.022 176.640 176.000 -0.637 0.000 0.957 244 Q CA 0.892 56.367 55.803 -0.547 0.000 0.857 244 Q CB 0.157 28.407 28.738 -0.813 0.000 0.929 244 Q HN 0.206 nan 8.270 nan 0.000 0.453 245 F N -1.299 118.629 119.950 -0.038 0.000 2.724 245 F HA 0.450 4.966 4.527 -0.019 0.000 0.306 245 F C 0.852 176.796 175.800 0.241 0.000 1.100 245 F CA 0.359 58.421 58.000 0.104 0.000 1.255 245 F CB 1.544 40.611 39.000 0.111 0.000 1.072 245 F HN 0.085 nan 8.300 nan 0.000 0.589 246 G N 0.000 109.010 108.800 0.350 0.000 5.446 246 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 246 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 246 G CA 0.000 nan 45.100 nan 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925