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 1oyt_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL 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 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.330 61.300 0.049 0.000 1.566 16 I CB 0.000 38.013 38.000 0.021 0.000 1.214 17 V N 5.751 125.699 119.914 0.057 0.000 2.481 17 V HA 0.425 4.502 4.120 -0.071 0.000 0.286 17 V C 0.801 176.928 176.094 0.054 0.000 1.042 17 V CA -0.276 62.055 62.300 0.051 0.000 0.928 17 V CB 1.335 33.188 31.823 0.050 0.000 0.986 17 V HN 0.856 nan 8.190 nan 0.000 0.462 18 E N 1.679 121.905 120.200 0.043 0.000 2.476 18 E HA -0.184 4.123 4.350 -0.071 0.000 0.251 18 E C 0.467 177.096 176.600 0.048 0.000 1.130 18 E CA 1.008 57.433 56.400 0.042 0.000 0.736 18 E CB -1.150 28.579 29.700 0.049 0.000 1.298 18 E HN 0.999 nan 8.360 nan 0.000 0.400 19 G N -0.322 108.501 108.800 0.038 0.000 2.990 19 G HA2 0.738 4.656 3.960 -0.071 0.000 0.208 19 G HA3 0.738 4.656 3.960 -0.071 0.000 0.208 19 G C -0.128 174.782 174.900 0.016 0.000 1.334 19 G CA 0.341 45.459 45.100 0.031 0.000 1.024 19 G HN 0.365 nan 8.290 nan 0.000 0.574 20 S N -1.321 114.382 115.700 0.004 0.000 2.651 20 S HA 0.510 4.938 4.470 -0.071 0.000 0.279 20 S C -1.677 172.915 174.600 -0.013 0.000 1.148 20 S CA -0.797 57.403 58.200 0.001 0.000 0.837 20 S CB 1.943 65.147 63.200 0.007 0.000 1.138 20 S HN 0.325 nan 8.310 nan 0.000 0.478 21 D N 1.677 122.075 120.400 -0.003 0.000 2.458 21 D HA 0.523 5.120 4.640 -0.071 0.000 0.243 21 D C 0.521 176.828 176.300 0.012 0.000 1.146 21 D CA 0.501 54.501 54.000 0.000 0.000 0.877 21 D CB 0.958 41.777 40.800 0.032 0.000 1.176 21 D HN 0.857 nan 8.370 nan 0.000 0.461 22 A N 2.981 125.806 122.820 0.009 0.000 2.386 22 A HA 0.207 4.485 4.320 -0.071 0.000 0.248 22 A C 0.505 178.144 177.584 0.092 0.000 1.082 22 A CA -0.356 51.689 52.037 0.013 0.000 0.789 22 A CB 0.326 19.301 19.000 -0.043 0.000 1.025 22 A HN 0.560 nan 8.150 nan 0.000 0.490 23 E N 0.532 120.729 120.200 -0.006 0.000 2.349 23 E HA 0.250 4.558 4.350 -0.071 0.000 0.262 23 E C -0.267 176.260 176.600 -0.122 0.000 1.088 23 E CA -0.663 55.707 56.400 -0.049 0.000 0.899 23 E CB 0.628 30.291 29.700 -0.061 0.000 1.044 23 E HN 0.464 nan 8.360 nan 0.000 0.420 24 I N 1.998 122.442 120.570 -0.211 0.000 2.752 24 I HA -0.054 4.074 4.170 -0.071 0.000 0.289 24 I C 1.501 177.549 176.117 -0.114 0.000 1.197 24 I CA 1.095 62.249 61.300 -0.244 0.000 1.432 24 I CB -0.532 37.352 38.000 -0.194 0.000 1.359 24 I HN 0.930 nan 8.210 nan 0.000 0.571 25 G N 5.508 114.266 108.800 -0.071 0.000 2.155 25 G HA2 -0.354 3.564 3.960 -0.071 0.000 0.257 25 G HA3 -0.354 3.564 3.960 -0.071 0.000 0.257 25 G C 1.015 175.752 174.900 -0.271 0.000 0.983 25 G CA 0.654 45.677 45.100 -0.129 0.000 0.676 25 G HN 0.634 nan 8.290 nan 0.000 0.528 26 M N -0.087 119.356 119.600 -0.263 0.000 2.229 26 M HA 0.169 4.606 4.480 -0.071 0.000 0.264 26 M C 1.419 177.355 176.300 -0.607 0.000 1.063 26 M CA 1.920 57.014 55.300 -0.344 0.000 1.114 26 M CB 0.227 32.687 32.600 -0.234 0.000 1.387 26 M HN 0.370 nan 8.290 nan 0.000 0.420 27 S N 0.345 115.652 115.700 -0.655 0.000 2.204 27 S HA 0.329 4.757 4.470 -0.071 0.000 0.147 27 S C -1.964 172.029 174.600 -1.012 0.000 1.711 27 S CA -1.307 56.265 58.200 -1.046 0.000 1.274 27 S CB 0.643 63.485 63.200 -0.596 0.000 1.257 27 S HN 0.201 nan 8.310 nan 0.000 0.404 28 P HA 0.022 nan 4.420 nan 0.000 0.230 28 P C 0.667 177.782 177.300 -0.309 0.000 1.158 28 P CA 0.477 63.252 63.100 -0.542 0.000 0.769 28 P CB -0.289 31.169 31.700 -0.404 0.000 0.807 29 W N -0.939 120.341 121.300 -0.034 0.000 3.290 29 W HA 0.423 5.045 4.660 -0.062 0.000 0.287 29 W C 0.635 177.174 176.519 0.035 0.000 1.288 29 W CA -0.678 56.660 57.345 -0.011 0.000 1.725 29 W CB -1.459 27.987 29.460 -0.024 0.000 1.103 29 W HN -0.154 nan 8.180 nan 0.000 0.670 30 Q N 2.037 121.846 119.800 0.016 0.000 2.300 30 Q HA 0.275 4.572 4.340 -0.071 0.000 0.280 30 Q C -0.719 175.424 176.000 0.239 0.000 1.033 30 Q CA 0.361 56.232 55.803 0.112 0.000 0.903 30 Q CB 0.842 29.541 28.738 -0.066 0.000 1.195 30 Q HN 0.110 nan 8.270 nan 0.000 0.386 31 V N 5.532 125.623 119.914 0.294 0.000 2.680 31 V HA 0.436 4.514 4.120 -0.071 0.000 0.309 31 V C -0.435 175.891 176.094 0.386 0.000 1.052 31 V CA -0.865 61.614 62.300 0.298 0.000 0.908 31 V CB 1.913 33.873 31.823 0.228 0.000 1.001 31 V HN 0.921 nan 8.190 nan 0.000 0.431 32 M N 5.329 125.103 119.600 0.290 0.000 2.205 32 M HA 0.567 5.004 4.480 -0.071 0.000 0.344 32 M C -1.598 174.798 176.300 0.159 0.000 1.085 32 M CA -0.501 54.923 55.300 0.207 0.000 1.001 32 M CB 1.018 33.500 32.600 -0.197 0.000 1.626 32 M HN 0.527 nan 8.290 nan 0.000 0.442 33 L N 5.722 127.055 121.223 0.183 0.000 2.265 33 L HA 0.436 4.734 4.340 -0.071 0.000 0.288 33 L C -1.155 175.833 176.870 0.197 0.000 1.058 33 L CA -0.350 54.586 54.840 0.159 0.000 0.809 33 L CB 0.783 42.913 42.059 0.120 0.000 1.179 33 L HN 0.666 nan 8.230 nan 0.000 0.429 34 F N 4.388 124.337 119.950 -0.003 0.000 2.467 34 F HA 0.470 4.965 4.527 -0.053 0.000 0.336 34 F C 0.488 176.278 175.800 -0.016 0.000 1.123 34 F CA -0.598 57.388 58.000 -0.023 0.000 0.964 34 F CB 1.215 40.188 39.000 -0.045 0.000 1.136 34 F HN 0.424 nan 8.300 nan 0.000 0.447 35 R N 2.031 122.258 120.500 -0.454 0.000 2.811 35 R HA 0.296 4.594 4.340 -0.071 0.000 0.237 35 R C -0.219 175.790 176.300 -0.484 0.000 1.231 35 R CA -0.375 55.514 56.100 -0.352 0.000 1.070 35 R CB 0.626 30.754 30.300 -0.287 0.000 1.126 35 R HN 0.638 nan 8.270 nan 0.000 0.540 36 S N 1.659 117.281 115.700 -0.130 0.000 2.481 36 S HA 0.160 4.587 4.470 -0.071 0.000 0.282 36 S C -1.861 172.678 174.600 -0.102 0.000 1.243 36 S CA -1.458 56.680 58.200 -0.104 0.000 1.078 36 S CB 0.264 63.426 63.200 -0.063 0.000 0.916 36 S HN 0.362 nan 8.310 nan 0.000 0.495 37 P HA 0.148 nan 4.420 nan 0.000 0.274 37 P C -0.904 176.272 177.300 -0.207 0.000 1.237 37 P CA -0.504 62.526 63.100 -0.116 0.000 0.793 37 P CB 0.439 32.087 31.700 -0.087 0.000 0.977 38 Q N 1.274 120.948 119.800 -0.210 0.000 2.286 38 Q HA 0.134 4.431 4.340 -0.071 0.000 0.265 38 Q C 0.250 175.993 176.000 -0.429 0.000 1.080 38 Q CA 0.500 56.054 55.803 -0.415 0.000 0.906 38 Q CB 0.286 28.974 28.738 -0.083 0.000 1.227 38 Q HN 0.498 nan 8.270 nan 0.000 0.409 39 E N 1.485 121.263 120.200 -0.704 0.000 2.423 39 E HA 0.337 4.645 4.350 -0.071 0.000 0.280 39 E C -1.443 174.992 176.600 -0.275 0.000 1.030 39 E CA -1.076 55.126 56.400 -0.331 0.000 0.812 39 E CB 0.728 30.325 29.700 -0.172 0.000 1.313 39 E HN 0.261 nan 8.360 nan 0.000 0.456 40 L N 2.066 123.279 121.223 -0.017 0.000 2.418 40 L HA 0.200 4.498 4.340 -0.071 0.000 0.274 40 L C -0.260 176.633 176.870 0.040 0.000 1.135 40 L CA 0.243 55.132 54.840 0.082 0.000 0.870 40 L CB 0.308 42.438 42.059 0.118 0.000 1.154 40 L HN 0.814 nan 8.230 nan 0.000 0.462 41 L N 3.820 125.074 121.223 0.051 0.000 2.316 41 L HA 0.226 4.524 4.340 -0.071 0.000 0.207 41 L C 0.355 177.274 176.870 0.082 0.000 1.070 41 L CA 0.233 55.096 54.840 0.039 0.000 0.820 41 L CB 0.308 42.376 42.059 0.015 0.000 0.992 41 L HN 0.687 nan 8.230 nan 0.000 0.466 42 c N -2.352 116.320 118.600 0.120 0.000 3.165 42 c HA 0.497 5.025 4.570 -0.071 0.000 0.345 42 c C 0.167 174.372 174.090 0.192 0.000 1.367 42 c CA -1.030 55.380 56.329 0.135 0.000 1.205 42 c CB 0.766 43.319 42.510 0.072 0.000 1.447 42 c HN 0.411 nan 8.230 nan 0.000 0.451 43 G N 0.080 108.998 108.800 0.196 0.000 2.511 43 G HA2 0.937 4.854 3.960 -0.071 0.000 0.316 43 G HA3 0.937 4.854 3.960 -0.071 0.000 0.316 43 G C -0.599 174.417 174.900 0.193 0.000 1.210 43 G CA 0.421 45.664 45.100 0.239 0.000 0.969 43 G HN 1.833 nan 8.290 nan 0.000 0.492 44 A N -0.959 121.990 122.820 0.215 0.000 2.483 44 A HA 0.841 5.118 4.320 -0.071 0.000 0.294 44 A C -0.459 177.260 177.584 0.225 0.000 1.077 44 A CA 0.176 52.332 52.037 0.198 0.000 0.633 44 A CB 0.927 20.038 19.000 0.184 0.000 1.318 44 A HN 2.149 nan 8.150 nan 0.000 0.455 45 S N -0.768 115.066 115.700 0.223 0.000 2.564 45 S HA 0.691 5.118 4.470 -0.071 0.000 0.274 45 S C -1.333 173.407 174.600 0.233 0.000 1.124 45 S CA -0.578 57.772 58.200 0.249 0.000 0.869 45 S CB 1.444 64.784 63.200 0.234 0.000 1.105 45 S HN 1.853 nan 8.310 nan 0.000 0.472 46 L N 2.968 124.342 121.223 0.253 0.000 2.260 46 L HA 0.555 4.852 4.340 -0.071 0.000 0.289 46 L C 0.515 177.487 176.870 0.171 0.000 1.057 46 L CA -0.397 54.571 54.840 0.214 0.000 0.811 46 L CB 0.435 42.609 42.059 0.191 0.000 1.184 46 L HN 0.859 nan 8.230 nan 0.000 0.429 47 I N 1.139 121.815 120.570 0.177 0.000 4.057 47 I HA 0.407 4.535 4.170 -0.071 0.000 0.334 47 I C 0.345 176.549 176.117 0.145 0.000 1.308 47 I CA 0.240 61.615 61.300 0.126 0.000 1.125 47 I CB 0.083 38.154 38.000 0.118 0.000 1.034 47 I HN 0.595 nan 8.210 nan 0.000 0.401 48 S N 0.511 116.351 115.700 0.234 0.000 2.655 48 S HA 0.179 4.607 4.470 -0.071 0.000 0.266 48 S C -0.170 174.667 174.600 0.394 0.000 1.149 48 S CA -0.021 58.362 58.200 0.307 0.000 0.818 48 S CB 0.948 64.340 63.200 0.321 0.000 1.130 48 S HN 0.262 nan 8.310 nan 0.000 0.476 49 D N -0.383 120.257 120.400 0.401 0.000 2.378 49 D HA 0.056 4.653 4.640 -0.071 0.000 0.227 49 D C 1.075 177.465 176.300 0.150 0.000 1.012 49 D CA 0.565 54.734 54.000 0.282 0.000 0.905 49 D CB -0.114 40.639 40.800 -0.079 0.000 0.895 49 D HN 0.469 nan 8.370 nan 0.000 0.532 50 R N -1.916 118.671 120.500 0.144 0.000 2.544 50 R HA 0.263 4.560 4.340 -0.071 0.000 0.303 50 R C -1.068 175.114 176.300 -0.196 0.000 0.939 50 R CA -0.253 55.813 56.100 -0.056 0.000 1.102 50 R CB 0.427 30.638 30.300 -0.148 0.000 1.440 50 R HN 0.018 nan 8.270 nan 0.000 0.532 51 W N -0.113 121.248 121.300 0.102 0.000 2.702 51 W HA 0.612 5.229 4.660 -0.071 0.000 0.331 51 W C -0.908 175.678 176.519 0.111 0.000 1.049 51 W CA -0.809 56.593 57.345 0.095 0.000 1.230 51 W CB 1.967 31.465 29.460 0.062 0.000 1.408 51 W HN -0.385 nan 8.180 nan 0.000 0.492 52 V N 4.534 124.671 119.914 0.372 0.000 2.656 52 V HA 0.449 4.527 4.120 -0.071 0.000 0.307 52 V C -0.943 175.326 176.094 0.291 0.000 1.051 52 V CA -1.060 61.407 62.300 0.278 0.000 0.893 52 V CB 1.627 33.574 31.823 0.206 0.000 0.999 52 V HN 0.361 nan 8.190 nan 0.000 0.426 53 L N 4.310 125.682 121.223 0.248 0.000 2.317 53 L HA 0.908 5.206 4.340 -0.071 0.000 0.281 53 L C -0.064 176.928 176.870 0.202 0.000 1.024 53 L CA 0.912 55.895 54.840 0.237 0.000 0.810 53 L CB 1.918 44.105 42.059 0.213 0.000 1.240 53 L HN 0.857 nan 8.230 nan 0.000 0.427 54 T N 2.706 117.369 114.554 0.182 0.000 2.645 54 T HA 0.807 5.114 4.350 -0.071 0.000 0.300 54 T C -1.405 173.334 174.700 0.065 0.000 1.210 54 T CA -0.041 62.130 62.100 0.119 0.000 1.034 54 T CB 1.065 69.987 68.868 0.089 0.000 1.537 54 T HN 0.893 nan 8.240 nan 0.000 0.492 55 A N 0.574 123.370 122.820 -0.039 0.000 2.310 55 A HA 0.733 5.010 4.320 -0.071 0.000 0.299 55 A C 1.508 178.940 177.584 -0.253 0.000 1.147 55 A CA 0.262 52.220 52.037 -0.131 0.000 0.818 55 A CB 0.338 19.198 19.000 -0.232 0.000 1.096 55 A HN 1.224 nan 8.150 nan 0.000 0.495 56 A N 1.281 123.905 122.820 -0.327 0.000 1.940 56 A HA -0.197 4.081 4.320 -0.071 0.000 0.219 56 A C 1.808 179.121 177.584 -0.450 0.000 1.176 56 A CA 1.914 53.618 52.037 -0.554 0.000 0.631 56 A CB -1.089 17.161 19.000 -1.250 0.000 0.814 56 A HN 1.115 nan 8.150 nan 0.000 0.446 57 H N -1.827 117.106 119.070 -0.228 0.000 2.521 57 H HA -0.078 4.435 4.556 -0.071 0.000 0.286 57 H C 1.777 177.122 175.328 0.029 0.000 1.034 57 H CA 1.350 57.424 56.048 0.043 0.000 1.278 57 H CB -0.741 29.119 29.762 0.164 0.000 1.386 57 H HN 0.429 nan 8.280 nan 0.000 0.567 58 c N 1.132 119.482 118.600 -0.417 0.000 2.448 58 c HA 0.209 4.736 4.570 -0.071 0.000 0.280 58 c C 1.469 175.515 174.090 -0.073 0.000 1.398 58 c CA -0.097 56.107 56.329 -0.208 0.000 1.774 58 c CB -0.698 41.688 42.510 -0.206 0.000 1.888 58 c HN 0.345 nan 8.230 nan 0.000 0.519 59 L N -0.684 120.493 121.223 -0.077 0.000 2.304 59 L HA 0.448 4.745 4.340 -0.071 0.000 0.268 59 L C 0.367 177.219 176.870 -0.030 0.000 1.010 59 L CA -0.058 54.756 54.840 -0.042 0.000 0.813 59 L CB 1.191 43.227 42.059 -0.038 0.000 1.315 59 L HN -0.087 nan 8.230 nan 0.000 0.445 60 T N -1.413 113.116 114.554 -0.041 0.000 2.923 60 T HA 0.175 4.482 4.350 -0.071 0.000 0.281 60 T C 0.824 175.498 174.700 -0.043 0.000 0.995 60 T CA -0.313 61.760 62.100 -0.046 0.000 0.985 60 T CB 1.264 70.106 68.868 -0.045 0.000 1.114 60 T HN 0.639 nan 8.240 nan 0.000 0.548 61 E N 1.049 121.218 120.200 -0.052 0.000 2.097 61 E HA -0.130 4.177 4.350 -0.071 0.000 0.196 61 E C 1.829 178.410 176.600 -0.031 0.000 1.000 61 E CA 1.872 58.244 56.400 -0.046 0.000 0.804 61 E CB -0.228 29.435 29.700 -0.062 0.000 0.740 61 E HN 0.633 nan 8.360 nan 0.000 0.454 62 N N 0.396 119.077 118.700 -0.031 0.000 2.550 62 N HA -0.086 4.611 4.740 -0.071 0.000 0.186 62 N C 0.391 175.888 175.510 -0.022 0.000 1.110 62 N CA 0.292 53.328 53.050 -0.024 0.000 0.912 62 N CB 0.145 38.617 38.487 -0.025 0.000 0.968 62 N HN 0.135 nan 8.380 nan 0.000 0.448 63 D N 0.845 121.229 120.400 -0.026 0.000 2.317 63 D HA 0.043 4.640 4.640 -0.071 0.000 0.211 63 D C 0.751 177.034 176.300 -0.029 0.000 0.966 63 D CA 0.650 54.630 54.000 -0.032 0.000 0.876 63 D CB 0.328 41.105 40.800 -0.038 0.000 0.927 63 D HN 0.350 nan 8.370 nan 0.000 0.519 64 L N -2.991 118.227 121.223 -0.008 0.000 2.397 64 L HA 0.611 4.909 4.340 -0.071 0.000 0.251 64 L C -1.160 175.743 176.870 0.055 0.000 1.064 64 L CA -1.160 53.690 54.840 0.017 0.000 0.859 64 L CB 1.788 43.858 42.059 0.018 0.000 1.468 64 L HN -0.347 nan 8.230 nan 0.000 0.411 65 L N 0.500 121.791 121.223 0.114 0.000 2.333 65 L HA 0.722 5.019 4.340 -0.071 0.000 0.263 65 L C -0.944 176.001 176.870 0.126 0.000 1.014 65 L CA -1.142 53.770 54.840 0.119 0.000 0.820 65 L CB 2.477 44.632 42.059 0.160 0.000 1.352 65 L HN 0.374 nan 8.230 nan 0.000 0.421 66 V N 1.851 121.819 119.914 0.089 0.000 2.398 66 V HA 0.475 4.552 4.120 -0.071 0.000 0.286 66 V C -0.403 175.728 176.094 0.061 0.000 1.026 66 V CA -0.463 61.891 62.300 0.090 0.000 0.868 66 V CB 1.690 33.565 31.823 0.087 0.000 0.982 66 V HN 0.635 nan 8.190 nan 0.000 0.443 67 R N 5.998 126.522 120.500 0.039 0.000 2.360 67 R HA 0.685 4.983 4.340 -0.071 0.000 0.318 67 R C -1.160 175.161 176.300 0.036 0.000 0.950 67 R CA -0.443 55.645 56.100 -0.019 0.000 0.837 67 R CB 1.820 32.024 30.300 -0.160 0.000 1.165 67 R HN 0.578 nan 8.270 nan 0.000 0.458 68 I N 0.465 121.071 120.570 0.060 0.000 2.603 68 I HA 0.432 4.560 4.170 -0.071 0.000 0.300 68 I C 0.997 177.172 176.117 0.096 0.000 1.017 68 I CA -0.651 60.715 61.300 0.110 0.000 1.098 68 I CB 2.131 40.207 38.000 0.127 0.000 1.279 68 I HN 0.880 nan 8.210 nan 0.000 0.437 69 G N 3.189 112.065 108.800 0.128 0.000 2.143 69 G HA2 -0.221 3.696 3.960 -0.071 0.000 0.249 69 G HA3 -0.221 3.696 3.960 -0.071 0.000 0.249 69 G C 0.128 175.079 174.900 0.085 0.000 0.981 69 G CA -0.276 44.898 45.100 0.123 0.000 0.665 69 G HN 0.600 nan 8.290 nan 0.000 0.528 70 K N -1.202 119.284 120.400 0.144 0.000 2.126 70 K HA 0.572 4.850 4.320 -0.071 0.000 0.257 70 K C 0.789 177.620 176.600 0.384 0.000 1.007 70 K CA -0.096 56.283 56.287 0.154 0.000 0.928 70 K CB 1.009 33.494 32.500 -0.026 0.000 1.013 70 K HN 0.353 nan 8.250 nan 0.000 0.473 71 H N -0.527 118.656 119.070 0.187 0.000 1.955 71 H HA 0.109 4.611 4.556 -0.091 0.000 0.196 71 H C 0.071 175.586 175.328 0.311 0.000 0.891 71 H CA 0.214 56.398 56.048 0.227 0.000 1.001 71 H CB 0.227 30.013 29.762 0.041 0.000 1.195 71 H HN 0.470 nan 8.280 nan 0.000 0.384 72 S N 0.820 116.568 115.700 0.081 0.000 2.562 72 S HA 0.067 4.495 4.470 -0.071 0.000 0.281 72 S C 1.487 176.020 174.600 -0.112 0.000 1.333 72 S CA -0.066 58.121 58.200 -0.022 0.000 1.052 72 S CB 0.820 63.998 63.200 -0.035 0.000 0.884 72 S HN 0.552 nan 8.310 nan 0.000 0.506 73 R N 1.902 122.334 120.500 -0.114 0.000 2.057 73 R HA -0.064 4.233 4.340 -0.071 0.000 0.229 73 R C 2.097 178.210 176.300 -0.312 0.000 1.136 73 R CA 2.100 57.973 56.100 -0.379 0.000 0.952 73 R CB -0.854 29.407 30.300 -0.066 0.000 0.848 73 R HN 0.857 nan 8.270 nan 0.000 0.430 74 T N -2.301 112.166 114.554 -0.144 0.000 3.051 74 T HA 0.245 4.553 4.350 -0.071 0.000 0.255 74 T C 1.138 175.784 174.700 -0.089 0.000 1.085 74 T CA 0.294 62.338 62.100 -0.093 0.000 1.109 74 T CB -0.260 68.592 68.868 -0.027 0.000 0.921 74 T HN 0.304 nan 8.240 nan 0.000 0.488 75 R N 0.397 120.842 120.500 -0.091 0.000 2.641 75 R HA 0.566 4.864 4.340 -0.071 0.000 0.269 75 R C -0.028 176.224 176.300 -0.080 0.000 1.074 75 R CA -0.504 55.558 56.100 -0.064 0.000 1.133 75 R CB -0.568 29.694 30.300 -0.063 0.000 1.029 75 R HN 0.559 nan 8.270 nan 0.000 0.488 76 Y N 0.842 121.065 120.300 -0.128 0.000 2.540 76 Y HA 0.674 5.199 4.550 -0.042 0.000 0.371 76 Y C 0.486 176.318 175.900 -0.113 0.000 1.337 76 Y CA -0.988 57.025 58.100 -0.144 0.000 1.590 76 Y CB 0.981 39.370 38.460 -0.119 0.000 1.676 76 Y HN 0.841 nan 8.280 nan 0.000 0.614 77 R N 1.182 121.249 120.500 -0.722 0.000 2.633 77 R HA 0.213 4.510 4.340 -0.071 0.000 0.256 77 R C -1.054 175.096 176.300 -0.250 0.000 1.131 77 R CA -0.148 55.674 56.100 -0.464 0.000 0.994 77 R CB 0.478 30.681 30.300 -0.162 0.000 1.261 77 R HN 0.835 nan 8.270 nan 0.000 0.446 78 N N 1.920 120.528 118.700 -0.153 0.000 2.909 78 N HA -0.209 4.488 4.740 -0.071 0.000 0.242 78 N C 0.070 175.522 175.510 -0.096 0.000 0.975 78 N CA 2.080 55.083 53.050 -0.078 0.000 0.921 78 N CB -1.112 37.343 38.487 -0.055 0.000 1.112 78 N HN 0.648 nan 8.380 nan 0.000 0.581 79 I N -0.305 120.155 120.570 -0.184 0.000 3.669 79 I HA 0.039 4.166 4.170 -0.071 0.000 0.255 79 I C 0.909 176.944 176.117 -0.136 0.000 1.144 79 I CA -0.212 60.957 61.300 -0.218 0.000 1.447 79 I CB 0.061 37.803 38.000 -0.429 0.000 1.622 79 I HN 0.108 nan 8.210 nan 0.000 0.435 80 E N 3.038 123.121 120.200 -0.196 0.000 2.374 80 E HA 0.260 4.567 4.350 -0.071 0.000 0.260 80 E C -0.730 175.854 176.600 -0.027 0.000 1.101 80 E CA -0.432 55.906 56.400 -0.103 0.000 0.907 80 E CB 0.831 30.441 29.700 -0.151 0.000 1.014 80 E HN -0.060 nan 8.360 nan 0.000 0.427 81 K N 2.051 122.468 120.400 0.028 0.000 2.345 81 K HA 0.455 4.733 4.320 -0.071 0.000 0.255 81 K C -0.699 175.934 176.600 0.056 0.000 0.934 81 K CA -0.654 55.669 56.287 0.060 0.000 0.801 81 K CB 1.725 34.273 32.500 0.079 0.000 1.137 81 K HN 0.565 nan 8.250 nan 0.000 0.424 82 I N 1.725 122.332 120.570 0.062 0.000 2.377 82 I HA 0.265 4.392 4.170 -0.071 0.000 0.293 82 I C -0.091 176.049 176.117 0.038 0.000 0.987 82 I CA -0.425 60.899 61.300 0.041 0.000 1.185 82 I CB 1.766 39.784 38.000 0.030 0.000 1.341 82 I HN 0.341 nan 8.210 nan 0.000 0.455 83 S N 6.632 122.355 115.700 0.039 0.000 2.542 83 S HA 0.646 5.073 4.470 -0.071 0.000 0.293 83 S C -0.420 174.196 174.600 0.026 0.000 1.089 83 S CA -0.811 57.408 58.200 0.032 0.000 0.961 83 S CB 2.178 65.401 63.200 0.039 0.000 1.062 83 S HN 0.454 nan 8.310 nan 0.000 0.483 84 M N 2.156 121.762 119.600 0.010 0.000 2.444 84 M HA 0.482 4.920 4.480 -0.071 0.000 0.319 84 M C -0.949 175.345 176.300 -0.011 0.000 1.183 84 M CA -0.553 54.749 55.300 0.004 0.000 1.032 84 M CB 0.754 33.352 32.600 -0.005 0.000 1.569 84 M HN 0.382 nan 8.290 nan 0.000 0.468 85 L N 1.240 122.454 121.223 -0.015 0.000 2.292 85 L HA 0.245 4.543 4.340 -0.071 0.000 0.284 85 L C 1.124 177.960 176.870 -0.056 0.000 1.065 85 L CA -0.086 54.733 54.840 -0.035 0.000 0.806 85 L CB 1.121 43.166 42.059 -0.024 0.000 1.175 85 L HN 0.846 nan 8.230 nan 0.000 0.431 86 E N 2.310 122.460 120.200 -0.082 0.000 2.075 86 E HA -0.024 4.284 4.350 -0.071 0.000 0.190 86 E C 0.052 176.587 176.600 -0.108 0.000 0.969 86 E CA 0.709 57.057 56.400 -0.087 0.000 0.815 86 E CB 0.643 30.284 29.700 -0.099 0.000 0.776 86 E HN 0.433 nan 8.360 nan 0.000 0.457 87 K N -0.081 120.238 120.400 -0.135 0.000 2.562 87 K HA 0.413 4.691 4.320 -0.071 0.000 0.267 87 K C -1.832 174.616 176.600 -0.253 0.000 0.938 87 K CA -0.408 55.729 56.287 -0.250 0.000 0.840 87 K CB 1.488 33.763 32.500 -0.375 0.000 1.390 87 K HN 0.025 nan 8.250 nan 0.000 0.428 88 I N 3.769 124.131 120.570 -0.346 0.000 2.412 88 I HA 0.410 4.537 4.170 -0.071 0.000 0.296 88 I C -0.978 174.917 176.117 -0.369 0.000 0.987 88 I CA -0.891 60.306 61.300 -0.172 0.000 1.180 88 I CB 1.142 39.093 38.000 -0.083 0.000 1.340 88 I HN 0.523 nan 8.210 nan 0.000 0.455 89 Y N 6.222 126.620 120.300 0.162 0.000 2.326 89 Y HA 0.553 5.060 4.550 -0.072 0.000 0.329 89 Y C -0.206 175.920 175.900 0.376 0.000 0.973 89 Y CA -0.593 57.651 58.100 0.240 0.000 1.162 89 Y CB 1.345 39.958 38.460 0.256 0.000 1.147 89 Y HN 0.288 nan 8.280 nan 0.000 0.456 90 I N 3.108 123.901 120.570 0.372 0.000 2.460 90 I HA 0.203 4.331 4.170 -0.071 0.000 0.298 90 I C 0.219 176.396 176.117 0.101 0.000 0.989 90 I CA -1.043 60.376 61.300 0.199 0.000 1.173 90 I CB 1.067 39.131 38.000 0.106 0.000 1.338 90 I HN 0.607 nan 8.210 nan 0.000 0.456 91 H N 8.178 126.986 119.070 -0.437 0.000 3.125 91 H HA 0.021 4.535 4.556 -0.071 0.000 0.310 91 H C -1.616 173.599 175.328 -0.188 0.000 0.980 91 H CA -0.893 54.682 56.048 -0.788 0.000 1.422 91 H CB 1.287 30.499 29.762 -0.917 0.000 1.432 91 H HN 0.369 nan 8.280 nan 0.000 0.577 92 P HA -0.093 nan 4.420 nan 0.000 0.222 92 P C 0.462 177.876 177.300 0.190 0.000 1.147 92 P CA 1.134 64.288 63.100 0.090 0.000 0.790 92 P CB 0.292 32.025 31.700 0.054 0.000 0.780 93 R N -1.456 119.275 120.500 0.385 0.000 2.507 93 R HA 0.125 4.423 4.340 -0.071 0.000 0.298 93 R C 0.244 176.603 176.300 0.099 0.000 0.999 93 R CA -0.715 55.505 56.100 0.199 0.000 1.082 93 R CB -0.390 30.003 30.300 0.154 0.000 1.246 93 R HN 0.135 nan 8.270 nan 0.000 0.553 94 Y N 2.297 122.617 120.300 0.034 0.000 2.729 94 Y HA -0.056 4.452 4.550 -0.070 0.000 0.331 94 Y C 0.017 175.912 175.900 -0.008 0.000 1.208 94 Y CA -0.528 57.564 58.100 -0.013 0.000 1.521 94 Y CB 0.107 38.613 38.460 0.076 0.000 1.233 94 Y HN -0.094 nan 8.280 nan 0.000 0.539 95 N N 8.660 127.181 118.700 -0.297 0.000 2.918 95 N HA 0.035 4.733 4.740 -0.071 0.000 0.247 95 N C -0.395 174.731 175.510 -0.640 0.000 1.117 95 N CA -0.559 52.196 53.050 -0.492 0.000 1.005 95 N CB -0.209 38.097 38.487 -0.301 0.000 1.297 95 N HN 0.816 nan 8.380 nan 0.000 0.513 96 W N 3.539 124.307 121.300 -0.887 0.000 2.564 96 W HA 0.203 4.821 4.660 -0.070 0.000 0.447 96 W C 0.864 177.180 176.519 -0.339 0.000 0.701 96 W CA -0.644 56.299 57.345 -0.671 0.000 2.223 96 W CB -0.797 28.277 29.460 -0.642 0.000 0.990 96 W HN 0.515 nan 8.180 nan 0.000 0.698 97 E N 3.218 123.212 120.200 -0.344 0.000 2.351 97 E HA -0.380 3.927 4.350 -0.071 0.000 0.249 97 E C 1.100 177.515 176.600 -0.308 0.000 1.062 97 E CA 3.239 59.470 56.400 -0.281 0.000 1.066 97 E CB -0.321 29.222 29.700 -0.261 0.000 0.955 97 E HN 0.444 nan 8.360 nan 0.000 0.504 98 N N -0.800 117.703 118.700 -0.328 0.000 2.240 98 N HA 0.087 4.784 4.740 -0.071 0.000 0.240 98 N C 0.121 175.377 175.510 -0.422 0.000 1.277 98 N CA 0.301 53.081 53.050 -0.451 0.000 0.873 98 N CB 0.087 38.353 38.487 -0.369 0.000 1.222 98 N HN 0.417 nan 8.380 nan 0.000 0.507 99 L N -0.535 120.540 121.223 -0.246 0.000 4.040 99 L HA -0.241 4.057 4.340 -0.071 0.000 0.410 99 L C -0.486 176.439 176.870 0.091 0.000 1.187 99 L CA 0.680 55.519 54.840 -0.002 0.000 0.956 99 L CB -1.838 40.237 42.059 0.027 0.000 2.022 99 L HN 0.247 nan 8.230 nan 0.000 0.897 100 D N 1.520 121.910 120.400 -0.017 0.000 2.455 100 D HA 0.167 4.764 4.640 -0.071 0.000 0.241 100 D C 0.941 177.264 176.300 0.038 0.000 1.138 100 D CA 0.480 54.485 54.000 0.009 0.000 0.877 100 D CB 0.433 41.196 40.800 -0.062 0.000 1.187 100 D HN 0.210 nan 8.370 nan 0.000 0.451 101 R N 1.592 122.085 120.500 -0.013 0.000 3.332 101 R HA -0.203 4.094 4.340 -0.071 0.000 0.263 101 R C -0.815 175.468 176.300 -0.028 0.000 1.053 101 R CA 0.441 56.446 56.100 -0.158 0.000 0.705 101 R CB -1.708 28.294 30.300 -0.497 0.000 1.166 101 R HN 0.445 nan 8.270 nan 0.000 0.427 102 D N 1.445 121.896 120.400 0.085 0.000 2.508 102 D HA 0.362 4.959 4.640 -0.071 0.000 0.224 102 D C -0.202 176.077 176.300 -0.034 0.000 1.171 102 D CA 0.135 54.171 54.000 0.060 0.000 1.006 102 D CB 0.148 41.091 40.800 0.239 0.000 1.073 102 D HN 0.392 nan 8.370 nan 0.000 0.513 103 I N 1.170 121.650 120.570 -0.149 0.000 2.775 103 I HA 0.653 4.781 4.170 -0.071 0.000 0.295 103 I C -1.869 174.209 176.117 -0.065 0.000 1.287 103 I CA -0.547 60.728 61.300 -0.042 0.000 1.029 103 I CB 1.721 39.745 38.000 0.041 0.000 1.282 103 I HN 0.290 nan 8.210 nan 0.000 0.426 104 A N 6.985 129.889 122.820 0.141 0.000 2.594 104 A HA 0.834 5.112 4.320 -0.071 0.000 0.295 104 A C -2.131 175.712 177.584 0.432 0.000 1.071 104 A CA -0.522 51.690 52.037 0.292 0.000 0.685 104 A CB 1.746 20.816 19.000 0.116 0.000 1.285 104 A HN 0.624 nan 8.150 nan 0.000 0.405 105 L N 0.989 122.549 121.223 0.562 0.000 2.342 105 L HA 0.729 5.026 4.340 -0.071 0.000 0.271 105 L C -0.475 176.708 176.870 0.522 0.000 1.008 105 L CA -0.401 54.741 54.840 0.503 0.000 0.818 105 L CB 2.123 44.431 42.059 0.414 0.000 1.296 105 L HN 0.766 nan 8.230 nan 0.000 0.427 106 M N 2.823 122.697 119.600 0.456 0.000 2.263 106 M HA 0.390 4.828 4.480 -0.071 0.000 0.295 106 M C -0.872 175.498 176.300 0.118 0.000 1.028 106 M CA -0.481 54.983 55.300 0.272 0.000 0.921 106 M CB 2.411 35.107 32.600 0.160 0.000 1.601 106 M HN 0.342 nan 8.290 nan 0.000 0.440 107 K N 3.913 124.229 120.400 -0.141 0.000 2.183 107 K HA 0.614 4.891 4.320 -0.071 0.000 0.274 107 K C -1.176 175.233 176.600 -0.319 0.000 1.009 107 K CA -0.479 55.414 56.287 -0.657 0.000 0.888 107 K CB 0.989 32.934 32.500 -0.925 0.000 1.078 107 K HN 0.706 nan 8.250 nan 0.000 0.459 108 L N 4.514 125.562 121.223 -0.292 0.000 2.418 108 L HA 0.184 4.481 4.340 -0.071 0.000 0.265 108 L C 1.446 178.235 176.870 -0.135 0.000 1.143 108 L CA -0.354 54.400 54.840 -0.142 0.000 0.809 108 L CB 0.807 42.819 42.059 -0.079 0.000 1.124 108 L HN 0.725 nan 8.230 nan 0.000 0.456 109 K N 0.943 121.296 120.400 -0.079 0.000 2.147 109 K HA -0.026 4.252 4.320 -0.071 0.000 0.205 109 K C -0.021 176.545 176.600 -0.056 0.000 1.049 109 K CA 1.315 57.564 56.287 -0.064 0.000 0.936 109 K CB 0.119 32.595 32.500 -0.040 0.000 0.722 109 K HN 0.491 nan 8.250 nan 0.000 0.446 110 K N 0.376 120.748 120.400 -0.047 0.000 2.502 110 K HA 0.286 4.563 4.320 -0.071 0.000 0.257 110 K C -2.784 173.795 176.600 -0.034 0.000 0.938 110 K CA -2.086 54.179 56.287 -0.037 0.000 0.819 110 K CB 2.165 34.652 32.500 -0.022 0.000 1.333 110 K HN -0.159 nan 8.250 nan 0.000 0.434 111 P HA -0.007 nan 4.420 nan 0.000 0.269 111 P C -0.560 176.728 177.300 -0.020 0.000 1.209 111 P CA -0.333 62.746 63.100 -0.035 0.000 0.776 111 P CB 0.926 32.589 31.700 -0.061 0.000 0.876 112 V N 2.539 122.464 119.914 0.018 0.000 2.481 112 V HA 0.540 4.618 4.120 -0.071 0.000 0.286 112 V C 0.062 176.163 176.094 0.013 0.000 1.042 112 V CA -0.714 61.623 62.300 0.062 0.000 0.928 112 V CB 1.027 32.940 31.823 0.150 0.000 0.986 112 V HN 0.790 nan 8.190 nan 0.000 0.462 113 A N 6.559 129.393 122.820 0.023 0.000 2.401 113 A HA 0.637 4.914 4.320 -0.071 0.000 0.259 113 A C -0.397 177.294 177.584 0.179 0.000 1.103 113 A CA -0.288 51.735 52.037 -0.023 0.000 0.789 113 A CB -0.023 18.983 19.000 0.009 0.000 1.035 113 A HN 0.681 nan 8.150 nan 0.000 0.491 114 F N 1.406 121.386 119.950 0.049 0.000 2.406 114 F HA 0.543 5.026 4.527 -0.073 0.000 0.327 114 F C 1.278 177.119 175.800 0.068 0.000 1.153 114 F CA -0.225 57.817 58.000 0.069 0.000 1.218 114 F CB 0.987 40.032 39.000 0.075 0.000 1.215 114 F HN 0.776 nan 8.300 nan 0.000 0.570 115 S N -0.557 115.301 115.700 0.263 0.000 2.757 115 S HA 0.333 4.760 4.470 -0.071 0.000 0.285 115 S C 0.083 174.645 174.600 -0.063 0.000 1.196 115 S CA -0.730 57.529 58.200 0.098 0.000 0.856 115 S CB 1.224 64.497 63.200 0.122 0.000 1.212 115 S HN 0.334 nan 8.310 nan 0.000 0.516 116 D N 0.027 120.231 120.400 -0.328 0.000 2.218 116 D HA 0.031 4.629 4.640 -0.071 0.000 0.204 116 D C 0.724 176.614 176.300 -0.685 0.000 0.976 116 D CA 1.544 55.179 54.000 -0.609 0.000 0.853 116 D CB -0.287 39.926 40.800 -0.978 0.000 0.939 116 D HN 0.607 nan 8.370 nan 0.000 0.481 117 Y N -0.734 119.547 120.300 -0.032 0.000 2.467 117 Y HA 0.379 4.907 4.550 -0.037 0.000 0.250 117 Y C 0.610 176.484 175.900 -0.043 0.000 1.155 117 Y CA -0.249 57.815 58.100 -0.060 0.000 1.249 117 Y CB 0.724 39.159 38.460 -0.041 0.000 1.146 117 Y HN -0.198 nan 8.280 nan 0.000 0.524 118 I N 0.430 121.056 120.570 0.094 0.000 2.468 118 I HA 0.358 4.486 4.170 -0.071 0.000 0.285 118 I C -1.299 174.834 176.117 0.027 0.000 1.039 118 I CA -0.532 60.826 61.300 0.097 0.000 1.074 118 I CB 1.723 39.837 38.000 0.189 0.000 1.228 118 I HN 0.055 nan 8.210 nan 0.000 0.436 119 H N 7.108 126.052 119.070 -0.209 0.000 3.112 119 H HA 0.401 4.913 4.556 -0.072 0.000 0.347 119 H C -2.954 172.270 175.328 -0.174 0.000 1.188 119 H CA -0.913 54.889 56.048 -0.409 0.000 1.240 119 H CB 3.124 32.766 29.762 -0.200 0.000 1.920 119 H HN 0.204 nan 8.280 nan 0.000 0.535 120 P HA 0.125 nan 4.420 nan 0.000 0.278 120 P C -0.633 176.700 177.300 0.056 0.000 1.238 120 P CA -0.305 62.703 63.100 -0.154 0.000 0.794 120 P CB 1.829 33.368 31.700 -0.267 0.000 0.955 121 V N 3.077 122.945 119.914 -0.077 0.000 2.863 121 V HA 0.242 4.320 4.120 -0.071 0.000 0.307 121 V C 0.002 175.903 176.094 -0.322 0.000 1.061 121 V CA -0.397 61.563 62.300 -0.568 0.000 1.024 121 V CB 1.207 32.357 31.823 -1.121 0.000 1.049 121 V HN 0.703 nan 8.190 nan 0.000 0.471 122 C N 5.267 124.327 119.300 -0.400 0.000 2.443 122 C HA 0.512 4.929 4.460 -0.071 0.000 0.369 122 C C 0.159 175.109 174.990 -0.067 0.000 1.241 122 C CA -0.826 58.022 59.018 -0.283 0.000 2.413 122 C CB 0.098 27.442 27.740 -0.661 0.000 2.451 122 C HN 0.720 nan 8.230 nan 0.000 0.595 123 L N 4.068 125.351 121.223 0.100 0.000 2.322 123 L HA 0.448 4.745 4.340 -0.071 0.000 0.279 123 L C -1.895 175.194 176.870 0.366 0.000 1.036 123 L CA -1.439 53.527 54.840 0.211 0.000 0.807 123 L CB 1.444 43.593 42.059 0.150 0.000 1.226 123 L HN 0.461 nan 8.230 nan 0.000 0.433 124 P HA 0.101 nan 4.420 nan 0.000 0.274 124 P C -1.542 175.846 177.300 0.147 0.000 1.231 124 P CA -0.354 62.823 63.100 0.127 0.000 0.790 124 P CB 1.035 32.753 31.700 0.030 0.000 0.951 125 D N 0.532 120.892 120.400 -0.068 0.000 2.549 125 D HA 0.225 4.822 4.640 -0.071 0.000 0.270 125 D C 1.384 177.313 176.300 -0.618 0.000 1.181 125 D CA -0.874 53.083 54.000 -0.070 0.000 1.070 125 D CB 0.582 41.370 40.800 -0.020 0.000 1.154 125 D HN 0.236 nan 8.370 nan 0.000 0.602 126 R N -0.660 119.428 120.500 -0.688 0.000 2.105 126 R HA -0.192 4.105 4.340 -0.071 0.000 0.239 126 R C 1.319 177.260 176.300 -0.599 0.000 1.135 126 R CA 1.598 57.090 56.100 -1.012 0.000 0.967 126 R CB -0.045 30.064 30.300 -0.318 0.000 0.861 126 R HN 0.442 nan 8.270 nan 0.000 0.442 127 E N -0.070 119.912 120.200 -0.364 0.000 2.072 127 E HA -0.045 4.263 4.350 -0.071 0.000 0.191 127 E C 0.254 176.668 176.600 -0.310 0.000 0.985 127 E CA 1.135 57.375 56.400 -0.267 0.000 0.801 127 E CB -0.198 29.393 29.700 -0.180 0.000 0.750 127 E HN 0.199 nan 8.360 nan 0.000 0.452 128 T N 1.802 116.125 114.554 -0.385 0.000 2.792 128 T HA 0.105 4.412 4.350 -0.071 0.000 0.286 128 T C 0.973 175.446 174.700 -0.378 0.000 0.970 128 T CA 0.565 62.394 62.100 -0.451 0.000 1.187 128 T CB 0.075 68.548 68.868 -0.658 0.000 0.915 128 T HN 0.221 nan 8.240 nan 0.000 0.529 129 L N 0.862 121.978 121.223 -0.179 0.000 2.462 129 L HA -0.161 4.136 4.340 -0.071 0.000 0.463 129 L C 0.730 177.446 176.870 -0.257 0.000 0.716 129 L CA 0.586 55.360 54.840 -0.111 0.000 2.997 129 L CB -1.163 40.856 42.059 -0.066 0.000 0.811 129 L HN 0.528 nan 8.230 nan 0.000 0.710 130 L N 2.779 123.806 121.223 -0.326 0.000 2.391 130 L HA 0.159 4.456 4.340 -0.071 0.000 0.249 130 L C 0.401 177.025 176.870 -0.410 0.000 1.308 130 L CA 0.625 55.223 54.840 -0.403 0.000 1.209 130 L CB -0.153 41.659 42.059 -0.411 0.000 1.401 130 L HN 0.227 nan 8.230 nan 0.000 0.416 131 Q N 1.156 120.643 119.800 -0.521 0.000 2.375 131 Q HA 0.601 4.899 4.340 -0.071 0.000 0.271 131 Q C -0.261 175.541 176.000 -0.330 0.000 1.074 131 Q CA -0.893 54.592 55.803 -0.530 0.000 0.808 131 Q CB 2.729 30.892 28.738 -0.959 0.000 1.327 131 Q HN 0.489 nan 8.270 nan 0.000 0.441 132 A N 0.757 123.456 122.820 -0.202 0.000 2.540 132 A HA 0.412 4.689 4.320 -0.071 0.000 0.239 132 A C 1.212 178.794 177.584 -0.005 0.000 1.061 132 A CA 1.219 53.195 52.037 -0.102 0.000 0.758 132 A CB -0.630 18.319 19.000 -0.086 0.000 0.991 132 A HN 1.064 nan 8.150 nan 0.000 0.502 133 G N 0.765 109.587 108.800 0.038 0.000 2.317 133 G HA2 -0.238 3.680 3.960 -0.071 0.000 0.227 133 G HA3 -0.238 3.680 3.960 -0.071 0.000 0.227 133 G C 0.148 175.161 174.900 0.187 0.000 1.042 133 G CA 0.334 45.497 45.100 0.106 0.000 0.623 133 G HN 0.802 nan 8.290 nan 0.000 0.509 134 Y N 2.282 122.547 120.300 -0.058 0.000 2.511 134 Y HA 0.508 5.016 4.550 -0.071 0.000 0.332 134 Y C 1.209 177.087 175.900 -0.036 0.000 1.177 134 Y CA -0.184 57.882 58.100 -0.056 0.000 1.422 134 Y CB 0.607 39.019 38.460 -0.079 0.000 1.271 134 Y HN 0.152 nan 8.280 nan 0.000 0.550 135 K N 1.892 122.323 120.400 0.051 0.000 2.130 135 K HA 0.641 4.919 4.320 -0.071 0.000 0.268 135 K C 0.309 176.875 176.600 -0.057 0.000 0.983 135 K CA -0.550 55.741 56.287 0.008 0.000 0.893 135 K CB 1.430 33.915 32.500 -0.024 0.000 1.066 135 K HN 0.853 nan 8.250 nan 0.000 0.450 136 G N 1.067 109.734 108.800 -0.222 0.000 2.735 136 G HA2 0.546 4.463 3.960 -0.071 0.000 0.301 136 G HA3 0.546 4.463 3.960 -0.071 0.000 0.301 136 G C -1.356 173.136 174.900 -0.679 0.000 1.279 136 G CA -0.629 44.011 45.100 -0.765 0.000 1.019 136 G HN 0.523 nan 8.290 nan 0.000 0.497 137 R N -0.544 119.559 120.500 -0.662 0.000 2.561 137 R HA 0.614 4.912 4.340 -0.071 0.000 0.297 137 R C -1.647 174.502 176.300 -0.252 0.000 0.969 137 R CA -0.428 55.501 56.100 -0.286 0.000 0.879 137 R CB 2.124 32.397 30.300 -0.045 0.000 1.178 137 R HN 0.341 nan 8.270 nan 0.000 0.445 138 V N 3.057 122.917 119.914 -0.090 0.000 2.628 138 V HA 0.578 4.656 4.120 -0.071 0.000 0.306 138 V C -0.284 175.819 176.094 0.016 0.000 1.045 138 V CA -0.578 61.754 62.300 0.054 0.000 0.905 138 V CB 2.056 34.004 31.823 0.207 0.000 0.997 138 V HN 1.008 nan 8.190 nan 0.000 0.436 139 T N 0.283 114.841 114.554 0.007 0.000 2.903 139 T HA 0.952 5.260 4.350 -0.071 0.000 0.299 139 T C -0.245 174.372 174.700 -0.138 0.000 1.093 139 T CA -0.351 61.685 62.100 -0.107 0.000 1.002 139 T CB 2.128 70.892 68.868 -0.174 0.000 1.127 139 T HN 1.430 nan 8.240 nan 0.000 0.488 140 G N -0.308 108.323 108.800 -0.282 0.000 2.328 140 G HA2 0.412 4.330 3.960 -0.071 0.000 0.295 140 G HA3 0.412 4.330 3.960 -0.071 0.000 0.295 140 G C -1.270 173.444 174.900 -0.309 0.000 1.413 140 G CA -0.841 44.103 45.100 -0.260 0.000 0.817 140 G HN 0.666 nan 8.290 nan 0.000 0.546 141 W N 1.045 122.370 121.300 0.041 0.000 3.123 141 W HA 0.369 4.989 4.660 -0.067 0.000 0.383 141 W C 1.117 177.659 176.519 0.038 0.000 1.102 141 W CA -0.105 57.255 57.345 0.025 0.000 1.865 141 W CB 0.821 30.296 29.460 0.023 0.000 1.111 141 W HN 0.815 nan 8.180 nan 0.000 0.621 142 G N 1.432 110.357 108.800 0.210 0.000 2.611 142 G HA2 -0.017 3.900 3.960 -0.071 0.000 0.273 142 G HA3 -0.017 3.900 3.960 -0.071 0.000 0.273 142 G C 0.240 175.210 174.900 0.117 0.000 1.305 142 G CA -0.456 44.738 45.100 0.157 0.000 1.010 142 G HN -0.098 nan 8.290 nan 0.000 0.509 143 N N -0.715 118.043 118.700 0.096 0.000 2.294 143 N HA -0.026 4.671 4.740 -0.071 0.000 0.248 143 N C 1.364 176.912 175.510 0.063 0.000 1.242 143 N CA 0.005 53.099 53.050 0.074 0.000 0.848 143 N CB 0.918 39.443 38.487 0.064 0.000 1.084 143 N HN 0.343 nan 8.380 nan 0.000 0.457 144 L N 0.684 121.940 121.223 0.054 0.000 2.418 144 L HA 0.090 4.387 4.340 -0.071 0.000 0.218 144 L C 0.604 177.498 176.870 0.040 0.000 1.125 144 L CA 0.954 55.821 54.840 0.044 0.000 0.835 144 L CB -0.010 42.072 42.059 0.039 0.000 0.953 144 L HN 0.354 nan 8.230 nan 0.000 0.454 145 K N -0.762 119.662 120.400 0.040 0.000 2.508 145 K HA 0.140 4.417 4.320 -0.071 0.000 0.260 145 K C 0.229 176.851 176.600 0.037 0.000 0.949 145 K CA -0.477 55.831 56.287 0.035 0.000 0.834 145 K CB 2.641 35.158 32.500 0.029 0.000 1.365 145 K HN -0.214 nan 8.250 nan 0.000 0.437 146 E N 0.776 120.996 120.200 0.033 0.000 2.077 146 E HA -0.086 4.221 4.350 -0.071 0.000 0.193 146 E C -0.122 176.496 176.600 0.031 0.000 0.989 146 E CA 1.416 57.836 56.400 0.034 0.000 0.800 146 E CB 0.392 30.110 29.700 0.030 0.000 0.746 146 E HN 0.522 nan 8.360 nan 0.000 0.452 151 Q N 1.526 121.355 119.800 0.050 0.000 2.266 151 Q HA 0.526 4.823 4.340 -0.071 0.000 0.261 151 Q C -2.428 173.611 176.000 0.066 0.000 0.985 151 Q CA -1.709 54.134 55.803 0.067 0.000 0.873 151 Q CB 2.602 31.381 28.738 0.069 0.000 1.306 151 Q HN 0.386 nan 8.270 nan 0.000 0.447 152 P HA 0.004 nan 4.420 nan 0.000 0.276 152 P C 0.017 177.365 177.300 0.080 0.000 1.244 152 P CA -0.115 63.030 63.100 0.075 0.000 0.801 152 P CB 1.676 33.423 31.700 0.077 0.000 1.006 153 S N 1.108 116.835 115.700 0.046 0.000 2.395 153 S HA 0.029 4.456 4.470 -0.071 0.000 0.225 153 S C 0.919 175.533 174.600 0.023 0.000 1.027 153 S CA 0.961 59.178 58.200 0.029 0.000 0.965 153 S CB -0.475 62.733 63.200 0.014 0.000 0.812 153 S HN 0.476 nan 8.310 nan 0.000 0.482 154 V N -0.923 118.986 119.914 -0.009 0.000 3.141 154 V HA 0.682 4.760 4.120 -0.071 0.000 0.312 154 V C -0.298 175.741 176.094 -0.092 0.000 1.157 154 V CA -1.498 60.729 62.300 -0.122 0.000 1.041 154 V CB 1.064 32.572 31.823 -0.524 0.000 1.071 154 V HN 0.250 nan 8.190 nan 0.000 0.441 155 L N 2.537 123.621 121.223 -0.231 0.000 2.593 155 L HA 0.225 4.523 4.340 -0.071 0.000 0.287 155 L C 0.198 176.856 176.870 -0.354 0.000 1.243 155 L CA 1.293 55.759 54.840 -0.622 0.000 0.890 155 L CB -0.183 41.488 42.059 -0.646 0.000 1.134 155 L HN 0.853 nan 8.230 nan 0.000 0.502 156 Q N 3.662 123.260 119.800 -0.336 0.000 2.257 156 Q HA 0.624 4.922 4.340 -0.071 0.000 0.262 156 Q C -1.108 174.796 176.000 -0.159 0.000 0.997 156 Q CA -0.552 55.150 55.803 -0.168 0.000 0.873 156 Q CB 2.304 30.987 28.738 -0.092 0.000 1.312 156 Q HN 0.574 nan 8.270 nan 0.000 0.450 157 V N 1.055 120.915 119.914 -0.090 0.000 2.841 157 V HA 0.783 4.860 4.120 -0.071 0.000 0.310 157 V C -1.554 174.530 176.094 -0.017 0.000 1.090 157 V CA -0.660 61.599 62.300 -0.068 0.000 0.930 157 V CB 2.335 34.111 31.823 -0.078 0.000 1.014 157 V HN 0.524 nan 8.190 nan 0.000 0.425 158 V N 5.907 125.822 119.914 0.002 0.000 2.891 158 V HA 0.647 4.724 4.120 -0.071 0.000 0.304 158 V C -1.325 174.788 176.094 0.032 0.000 1.171 158 V CA -0.673 61.652 62.300 0.041 0.000 0.943 158 V CB 2.658 34.526 31.823 0.074 0.000 1.037 158 V HN 0.995 nan 8.190 nan 0.000 0.427 159 N N 5.820 124.554 118.700 0.057 0.000 2.430 159 N HA 0.744 5.441 4.740 -0.071 0.000 0.292 159 N C -1.186 174.350 175.510 0.042 0.000 1.051 159 N CA -0.193 52.871 53.050 0.024 0.000 0.917 159 N CB 1.894 40.411 38.487 0.050 0.000 1.164 159 N HN 0.611 nan 8.380 nan 0.000 0.484 160 L N 2.404 123.599 121.223 -0.047 0.000 2.455 160 L HA 0.519 4.817 4.340 -0.071 0.000 0.264 160 L C -2.454 174.352 176.870 -0.107 0.000 0.968 160 L CA -1.863 52.894 54.840 -0.138 0.000 0.827 160 L CB 3.250 45.320 42.059 0.018 0.000 1.317 160 L HN 0.264 nan 8.230 nan 0.000 0.407 161 P HA 0.252 nan 4.420 nan 0.000 0.279 161 P C -0.445 176.839 177.300 -0.028 0.000 1.239 161 P CA -0.255 62.778 63.100 -0.112 0.000 0.789 161 P CB 1.300 32.895 31.700 -0.176 0.000 0.933 162 I N 2.170 122.757 120.570 0.029 0.000 2.692 162 I HA 0.066 4.194 4.170 -0.071 0.000 0.284 162 I C 0.650 176.713 176.117 -0.090 0.000 1.159 162 I CA -0.100 61.177 61.300 -0.038 0.000 1.423 162 I CB 0.633 38.558 38.000 -0.124 0.000 1.380 162 I HN 0.072 nan 8.210 nan 0.000 0.580 163 V N 5.334 125.161 119.914 -0.145 0.000 2.630 163 V HA 0.193 4.271 4.120 -0.071 0.000 0.305 163 V C -0.132 175.851 176.094 -0.186 0.000 1.046 163 V CA -0.877 61.291 62.300 -0.220 0.000 0.934 163 V CB 1.772 33.317 31.823 -0.463 0.000 1.003 163 V HN 0.644 nan 8.190 nan 0.000 0.451 164 E N 2.552 122.658 120.200 -0.156 0.000 2.502 164 E HA 0.039 4.347 4.350 -0.071 0.000 0.261 164 E C 1.124 177.663 176.600 -0.102 0.000 0.974 164 E CA 0.257 56.592 56.400 -0.107 0.000 0.936 164 E CB 0.279 29.931 29.700 -0.080 0.000 0.926 164 E HN 0.395 nan 8.360 nan 0.000 0.459 165 R N 3.453 123.921 120.500 -0.053 0.000 2.105 165 R HA -0.134 4.163 4.340 -0.071 0.000 0.239 165 R C -0.805 175.496 176.300 0.002 0.000 1.135 165 R CA 1.385 57.479 56.100 -0.011 0.000 0.967 165 R CB -1.136 29.179 30.300 0.024 0.000 0.861 165 R HN 0.477 nan 8.270 nan 0.000 0.442 166 P HA -0.089 nan 4.420 nan 0.000 0.217 166 P C 1.376 178.679 177.300 0.005 0.000 1.150 166 P CA 0.946 64.052 63.100 0.009 0.000 0.832 166 P CB 0.089 31.791 31.700 0.003 0.000 0.787 167 V N -0.688 119.199 119.914 -0.044 0.000 2.358 167 V HA -0.267 3.810 4.120 -0.071 0.000 0.246 167 V C 2.495 178.540 176.094 -0.082 0.000 1.047 167 V CA 1.907 64.161 62.300 -0.075 0.000 1.035 167 V CB -1.476 30.246 31.823 -0.168 0.000 0.658 167 V HN 0.206 nan 8.190 nan 0.000 0.452 168 c N -0.174 118.347 118.600 -0.132 0.000 2.413 168 c HA -0.197 4.331 4.570 -0.071 0.000 0.276 168 c C 2.796 177.032 174.090 0.243 0.000 1.236 168 c CA 1.551 57.870 56.329 -0.017 0.000 1.735 168 c CB -0.935 41.544 42.510 -0.051 0.000 2.031 168 c HN 0.601 nan 8.230 nan 0.000 0.474 169 K N 0.704 121.206 120.400 0.171 0.000 2.057 169 K HA -0.175 4.103 4.320 -0.071 0.000 0.207 169 K C 1.223 177.913 176.600 0.150 0.000 1.049 169 K CA 1.854 58.244 56.287 0.172 0.000 0.931 169 K CB -0.243 32.324 32.500 0.112 0.000 0.714 169 K HN 0.372 nan 8.250 nan 0.000 0.440 170 D N -0.050 120.423 120.400 0.121 0.000 2.371 170 D HA -0.069 4.529 4.640 -0.071 0.000 0.221 170 D C 1.505 177.894 176.300 0.148 0.000 0.986 170 D CA 0.865 54.932 54.000 0.112 0.000 0.899 170 D CB 0.239 41.090 40.800 0.085 0.000 0.902 170 D HN 0.313 nan 8.370 nan 0.000 0.530 171 S N -1.680 114.148 115.700 0.215 0.000 2.548 171 S HA 0.081 4.508 4.470 -0.071 0.000 0.215 171 S C 0.875 175.615 174.600 0.234 0.000 0.976 171 S CA -0.168 58.190 58.200 0.264 0.000 0.908 171 S CB 0.566 64.034 63.200 0.445 0.000 0.781 171 S HN 0.066 nan 8.310 nan 0.000 0.519 172 T N 0.060 114.739 114.554 0.208 0.000 2.868 172 T HA 0.480 4.788 4.350 -0.071 0.000 0.306 172 T C -0.173 174.589 174.700 0.103 0.000 1.224 172 T CA -0.807 61.396 62.100 0.172 0.000 1.012 172 T CB 1.600 70.609 68.868 0.235 0.000 1.221 172 T HN 0.131 nan 8.240 nan 0.000 0.499 173 R N 1.298 121.833 120.500 0.058 0.000 2.280 173 R HA 0.305 4.602 4.340 -0.071 0.000 0.195 173 R C 0.680 176.964 176.300 -0.026 0.000 0.935 173 R CA -0.054 56.055 56.100 0.016 0.000 1.033 173 R CB 0.148 30.448 30.300 0.000 0.000 0.964 173 R HN 0.471 nan 8.270 nan 0.000 0.489 174 I N 1.999 122.538 120.570 -0.050 0.000 2.634 174 I HA 0.020 4.147 4.170 -0.071 0.000 0.284 174 I C 0.806 176.866 176.117 -0.095 0.000 1.124 174 I CA -0.119 61.083 61.300 -0.163 0.000 1.417 174 I CB 0.503 38.249 38.000 -0.423 0.000 1.396 174 I HN 0.034 nan 8.210 nan 0.000 0.571 175 R N 5.627 126.055 120.500 -0.121 0.000 2.370 175 R HA 0.252 4.550 4.340 -0.071 0.000 0.309 175 R C -0.677 175.608 176.300 -0.024 0.000 1.059 175 R CA -0.493 55.571 56.100 -0.059 0.000 0.981 175 R CB 0.389 30.644 30.300 -0.076 0.000 0.972 175 R HN 0.358 nan 8.270 nan 0.000 0.437 176 I N 3.958 124.561 120.570 0.055 0.000 2.440 176 I HA 0.199 4.327 4.170 -0.071 0.000 0.294 176 I C 0.981 177.163 176.117 0.108 0.000 0.995 176 I CA -0.173 61.209 61.300 0.137 0.000 1.306 176 I CB 1.260 39.401 38.000 0.234 0.000 1.407 176 I HN 0.753 nan 8.210 nan 0.000 0.501 177 T N -0.104 114.527 114.554 0.128 0.000 2.910 177 T HA 0.377 4.685 4.350 -0.071 0.000 0.287 177 T C 0.512 175.277 174.700 0.108 0.000 1.050 177 T CA -0.612 61.538 62.100 0.084 0.000 1.011 177 T CB 1.679 70.574 68.868 0.044 0.000 1.195 177 T HN 0.409 nan 8.240 nan 0.000 0.540 178 D N 0.444 120.880 120.400 0.061 0.000 2.350 178 D HA -0.015 4.582 4.640 -0.071 0.000 0.216 178 D C 1.060 177.383 176.300 0.039 0.000 0.968 178 D CA 0.633 54.661 54.000 0.047 0.000 0.894 178 D CB -0.136 40.660 40.800 -0.007 0.000 0.909 178 D HN 0.464 nan 8.370 nan 0.000 0.520 179 N N -0.043 118.693 118.700 0.059 0.000 2.370 179 N HA 0.075 4.773 4.740 -0.071 0.000 0.198 179 N C 0.144 175.786 175.510 0.220 0.000 1.156 179 N CA 0.249 53.350 53.050 0.084 0.000 0.839 179 N CB 0.470 38.970 38.487 0.022 0.000 0.989 179 N HN 0.290 nan 8.380 nan 0.000 0.468 180 M N 0.017 119.780 119.600 0.272 0.000 2.593 180 M HA 0.480 4.918 4.480 -0.071 0.000 0.290 180 M C -1.142 175.374 176.300 0.361 0.000 1.244 180 M CA -1.055 54.419 55.300 0.290 0.000 0.857 180 M CB 2.530 35.341 32.600 0.352 0.000 1.738 180 M HN -0.062 nan 8.290 nan 0.000 0.461 181 F N -0.163 119.866 119.950 0.131 0.000 2.643 181 F HA 0.916 5.400 4.527 -0.071 0.000 0.314 181 F C -0.993 174.676 175.800 -0.218 0.000 1.096 181 F CA -1.435 56.544 58.000 -0.036 0.000 0.953 181 F CB 0.909 39.830 39.000 -0.131 0.000 1.345 181 F HN 0.851 nan 8.300 nan 0.000 0.468 182 c N 1.629 120.111 118.600 -0.196 0.000 2.779 182 c HA 1.027 5.555 4.570 -0.071 0.000 0.314 182 c C -0.633 173.343 174.090 -0.190 0.000 1.231 182 c CA -0.087 55.891 56.329 -0.585 0.000 1.652 182 c CB 0.818 42.502 42.510 -1.377 0.000 2.198 182 c HN 1.592 nan 8.230 nan 0.000 0.483 183 A N 1.470 124.243 122.820 -0.079 0.000 2.520 183 A HA 0.733 5.010 4.320 -0.071 0.000 0.298 183 A C -1.560 176.121 177.584 0.162 0.000 1.051 183 A CA -0.430 51.624 52.037 0.028 0.000 0.690 183 A CB 0.648 19.649 19.000 0.002 0.000 1.281 183 A HN 0.901 nan 8.150 nan 0.000 0.402 184 Y N 1.096 121.511 120.300 0.192 0.000 2.301 184 Y HA 0.287 4.794 4.550 -0.072 0.000 0.328 184 Y C 1.483 177.504 175.900 0.203 0.000 1.242 184 Y CA 0.213 58.415 58.100 0.169 0.000 1.323 184 Y CB 1.158 39.673 38.460 0.091 0.000 1.266 184 Y HN 0.739 nan 8.280 nan 0.000 0.527 185 K N 1.207 121.840 120.400 0.389 0.000 2.426 185 K HA 0.039 4.316 4.320 -0.071 0.000 0.193 185 K C -0.032 176.674 176.600 0.176 0.000 1.028 185 K CA 0.081 56.550 56.287 0.302 0.000 1.047 185 K CB 0.020 32.677 32.500 0.261 0.000 0.821 185 K HN 0.591 nan 8.250 nan 0.000 0.513 186 K N 1.011 121.196 120.400 -0.359 0.000 2.239 186 K HA -0.268 4.010 4.320 -0.071 0.000 0.548 186 K C -0.183 176.215 176.600 -0.337 0.000 2.173 186 K CA 1.140 57.097 56.287 -0.550 0.000 1.637 186 K CB -0.109 31.646 32.500 -1.242 0.000 1.787 186 K HN 0.213 nan 8.250 nan 0.000 0.739 187 R N -0.652 119.775 120.500 -0.121 0.000 2.947 187 R HA 0.777 5.074 4.340 -0.071 0.000 0.253 187 R C -0.438 175.995 176.300 0.222 0.000 1.208 187 R CA -0.733 55.430 56.100 0.105 0.000 1.012 187 R CB 2.190 32.516 30.300 0.043 0.000 1.267 187 R HN 0.865 nan 8.270 nan 0.000 0.473 188 G N 0.802 109.710 108.800 0.180 0.000 2.435 188 G HA2 0.271 4.188 3.960 -0.071 0.000 0.603 188 G HA3 0.271 4.188 3.960 -0.071 0.000 0.603 188 G C -2.039 172.948 174.900 0.145 0.000 1.496 188 G CA -0.622 44.576 45.100 0.163 0.000 0.896 188 G HN 0.579 nan 8.290 nan 0.000 0.657 189 D N -0.613 119.859 120.400 0.119 0.000 2.742 189 D HA 0.739 5.336 4.640 -0.071 0.000 0.262 189 D C 0.267 176.636 176.300 0.115 0.000 1.240 189 D CA 0.660 54.732 54.000 0.120 0.000 0.752 189 D CB 1.541 42.386 40.800 0.075 0.000 1.290 189 D HN 1.236 nan 8.370 nan 0.000 0.420 190 A N 0.128 123.024 122.820 0.127 0.000 2.272 190 A HA 0.742 5.020 4.320 -0.071 0.000 0.275 190 A C 0.021 177.651 177.584 0.077 0.000 1.096 190 A CA -0.147 51.956 52.037 0.111 0.000 0.822 190 A CB 0.732 19.806 19.000 0.124 0.000 1.088 190 A HN 0.678 nan 8.150 nan 0.000 0.495 191 c N -1.104 117.545 118.600 0.081 0.000 3.292 191 c HA 0.547 5.075 4.570 -0.071 0.000 0.369 191 c C -0.122 174.021 174.090 0.089 0.000 1.664 191 c CA -0.489 55.885 56.329 0.074 0.000 1.204 191 c CB 0.820 43.370 42.510 0.067 0.000 1.978 191 c HN 1.061 nan 8.230 nan 0.000 0.435 192 E N 0.178 120.428 120.200 0.083 0.000 2.652 192 E HA 0.346 4.653 4.350 -0.071 0.000 0.255 192 E C 1.018 177.684 176.600 0.110 0.000 0.952 192 E CA 1.725 58.181 56.400 0.094 0.000 0.947 192 E CB -0.089 29.657 29.700 0.076 0.000 0.912 192 E HN 1.396 nan 8.360 nan 0.000 0.489 193 G N 4.415 113.294 108.800 0.131 0.000 2.259 193 G HA2 -0.231 3.686 3.960 -0.071 0.000 0.217 193 G HA3 -0.231 3.686 3.960 -0.071 0.000 0.217 193 G C 0.651 175.658 174.900 0.178 0.000 1.001 193 G CA 0.243 45.433 45.100 0.151 0.000 0.627 193 G HN 0.655 nan 8.290 nan 0.000 0.501 194 D N 1.092 121.587 120.400 0.158 0.000 2.346 194 D HA 0.168 4.765 4.640 -0.071 0.000 0.206 194 D C 1.834 178.234 176.300 0.166 0.000 1.001 194 D CA 0.961 55.054 54.000 0.155 0.000 0.871 194 D CB 0.269 41.144 40.800 0.126 0.000 0.943 194 D HN 0.678 nan 8.370 nan 0.000 0.518 195 S N -0.738 115.072 115.700 0.184 0.000 2.573 195 S HA 0.364 4.791 4.470 -0.071 0.000 0.277 195 S C 1.480 176.164 174.600 0.140 0.000 1.346 195 S CA 0.323 58.651 58.200 0.215 0.000 1.034 195 S CB 1.608 65.055 63.200 0.412 0.000 0.879 195 S HN 0.339 nan 8.310 nan 0.000 0.528 196 G N 1.347 110.213 108.800 0.110 0.000 2.241 196 G HA2 -0.127 3.791 3.960 -0.071 0.000 0.244 196 G HA3 -0.127 3.791 3.960 -0.071 0.000 0.244 196 G C 0.569 175.554 174.900 0.143 0.000 0.998 196 G CA 0.090 45.228 45.100 0.064 0.000 0.621 196 G HN 1.440 nan 8.290 nan 0.000 0.519 197 G N 0.927 109.831 108.800 0.174 0.000 2.634 197 G HA2 0.585 4.502 3.960 -0.071 0.000 0.255 197 G HA3 0.585 4.502 3.960 -0.071 0.000 0.255 197 G C -1.948 173.093 174.900 0.236 0.000 1.205 197 G CA -0.171 45.046 45.100 0.195 0.000 0.884 197 G HN 0.385 nan 8.290 nan 0.000 0.549 198 P HA 0.310 nan 4.420 nan 0.000 0.286 198 P C -1.452 176.036 177.300 0.314 0.000 1.261 198 P CA -0.535 62.727 63.100 0.271 0.000 0.821 198 P CB 1.534 33.374 31.700 0.234 0.000 1.013 199 F N 4.554 124.608 119.950 0.174 0.000 2.375 199 F HA 0.409 4.894 4.527 -0.070 0.000 0.361 199 F C -0.624 175.251 175.800 0.126 0.000 1.117 199 F CA -0.656 57.401 58.000 0.096 0.000 1.037 199 F CB 0.803 39.768 39.000 -0.057 0.000 1.192 199 F HN 0.178 nan 8.300 nan 0.000 0.452 200 V N 4.152 124.032 119.914 -0.056 0.000 2.919 200 V HA 0.725 4.803 4.120 -0.071 0.000 0.316 200 V C -0.655 175.490 176.094 0.086 0.000 1.077 200 V CA -0.968 61.398 62.300 0.110 0.000 0.977 200 V CB 2.076 34.021 31.823 0.203 0.000 1.039 200 V HN 0.834 nan 8.190 nan 0.000 0.441 201 M N 2.182 121.908 119.600 0.209 0.000 2.501 201 M HA 0.528 4.965 4.480 -0.071 0.000 0.293 201 M C -0.937 175.322 176.300 -0.069 0.000 1.192 201 M CA -0.545 54.796 55.300 0.069 0.000 0.886 201 M CB 2.806 35.427 32.600 0.034 0.000 1.710 201 M HN 0.788 nan 8.290 nan 0.000 0.457 202 K N 1.304 121.406 120.400 -0.497 0.000 2.281 202 K HA 0.372 4.649 4.320 -0.071 0.000 0.272 202 K C 0.249 176.619 176.600 -0.383 0.000 1.048 202 K CA -0.148 55.628 56.287 -0.851 0.000 0.898 202 K CB 1.475 33.027 32.500 -1.580 0.000 1.128 202 K HN 0.756 nan 8.250 nan 0.000 0.460 203 S N 3.897 119.499 115.700 -0.164 0.000 2.159 203 S HA -0.182 4.246 4.470 -0.071 0.000 0.163 203 S C 0.859 175.381 174.600 -0.129 0.000 1.394 203 S CA 1.548 59.700 58.200 -0.079 0.000 2.434 203 S CB -0.253 62.984 63.200 0.061 0.000 0.341 203 S HN 1.041 nan 8.310 nan 0.000 0.348 204 N N 1.452 120.147 118.700 -0.009 0.000 2.231 204 N HA -0.314 4.384 4.740 -0.071 0.000 0.232 204 N C -0.164 175.339 175.510 -0.012 0.000 1.357 204 N CA 1.718 54.773 53.050 0.008 0.000 0.795 204 N CB -2.480 36.037 38.487 0.049 0.000 1.266 204 N HN 0.630 nan 8.380 nan 0.000 0.616 205 N N -1.694 116.973 118.700 -0.055 0.000 2.708 205 N HA -0.218 4.479 4.740 -0.071 0.000 0.249 205 N C -0.799 174.632 175.510 -0.130 0.000 1.097 205 N CA 1.296 54.280 53.050 -0.111 0.000 0.710 205 N CB -1.026 37.419 38.487 -0.070 0.000 1.032 205 N HN 0.696 nan 8.380 nan 0.000 0.551 206 R N -1.069 119.360 120.500 -0.117 0.000 2.664 206 R HA 0.415 4.712 4.340 -0.071 0.000 0.286 206 R C -0.376 175.761 176.300 -0.272 0.000 0.967 206 R CA -0.622 55.385 56.100 -0.154 0.000 0.933 206 R CB 0.849 31.024 30.300 -0.207 0.000 1.146 206 R HN 0.078 nan 8.270 nan 0.000 0.468 207 W N 1.713 122.863 121.300 -0.251 0.000 2.316 207 W HA 0.291 4.912 4.660 -0.064 0.000 0.311 207 W C -0.477 175.694 176.519 -0.580 0.000 1.217 207 W CA 0.038 57.206 57.345 -0.295 0.000 1.199 207 W CB 0.538 29.809 29.460 -0.315 0.000 1.202 207 W HN 0.389 nan 8.180 nan 0.000 0.528 208 Y N 1.142 121.439 120.300 -0.004 0.000 2.409 208 Y HA 0.216 4.724 4.550 -0.070 0.000 0.343 208 Y C 0.094 175.981 175.900 -0.023 0.000 0.973 208 Y CA -1.374 56.695 58.100 -0.051 0.000 1.064 208 Y CB 1.899 40.342 38.460 -0.028 0.000 1.207 208 Y HN 0.309 nan 8.280 nan 0.000 0.452 209 Q N 3.476 123.338 119.800 0.102 0.000 2.361 209 Q HA 0.203 4.501 4.340 -0.071 0.000 0.250 209 Q C 0.040 176.182 176.000 0.237 0.000 1.023 209 Q CA -0.328 55.553 55.803 0.130 0.000 0.915 209 Q CB 0.571 29.351 28.738 0.070 0.000 1.238 209 Q HN 0.752 nan 8.270 nan 0.000 0.451 210 M N 1.849 121.632 119.600 0.304 0.000 2.501 210 M HA 0.273 4.710 4.480 -0.071 0.000 0.261 210 M C 0.724 177.253 176.300 0.383 0.000 1.129 210 M CA 0.497 55.959 55.300 0.270 0.000 1.126 210 M CB 0.169 32.868 32.600 0.166 0.000 1.359 210 M HN 0.565 nan 8.290 nan 0.000 0.471 211 G N 0.212 109.304 108.800 0.488 0.000 2.725 211 G HA2 0.739 4.656 3.960 -0.071 0.000 0.288 211 G HA3 0.739 4.656 3.960 -0.071 0.000 0.288 211 G C -1.480 173.640 174.900 0.366 0.000 1.399 211 G CA -0.602 44.749 45.100 0.419 0.000 0.859 211 G HN 0.122 nan 8.290 nan 0.000 0.479 212 I N 0.290 121.037 120.570 0.295 0.000 2.545 212 I HA 0.279 4.407 4.170 -0.071 0.000 0.292 212 I C -0.059 176.206 176.117 0.247 0.000 1.040 212 I CA -1.104 60.361 61.300 0.275 0.000 1.068 212 I CB 2.477 40.597 38.000 0.199 0.000 1.251 212 I HN 0.133 nan 8.210 nan 0.000 0.424 213 V N 4.920 124.983 119.914 0.248 0.000 2.434 213 V HA -0.037 4.040 4.120 -0.071 0.000 0.281 213 V C 0.898 177.023 176.094 0.052 0.000 1.005 213 V CA 0.777 63.096 62.300 0.031 0.000 1.089 213 V CB 0.641 32.547 31.823 0.138 0.000 0.978 213 V HN 0.972 nan 8.190 nan 0.000 0.474 214 S N 5.519 121.158 115.700 -0.101 0.000 2.811 214 S HA 0.302 4.730 4.470 -0.071 0.000 0.237 214 S C 0.076 174.796 174.600 0.200 0.000 1.038 214 S CA 0.003 58.307 58.200 0.174 0.000 0.881 214 S CB 0.466 63.784 63.200 0.197 0.000 0.815 214 S HN 0.867 nan 8.310 nan 0.000 0.582 215 W N -0.362 120.865 121.300 -0.122 0.000 3.005 215 W HA 0.634 5.251 4.660 -0.071 0.000 0.343 215 W C -0.575 175.927 176.519 -0.028 0.000 1.243 215 W CA -0.591 56.684 57.345 -0.118 0.000 1.186 215 W CB 0.341 29.713 29.460 -0.146 0.000 1.453 215 W HN 0.454 nan 8.180 nan 0.000 0.575 216 G N 0.288 109.263 108.800 0.291 0.000 2.506 216 G HA2 0.485 4.402 3.960 -0.071 0.000 0.292 216 G HA3 0.485 4.402 3.960 -0.071 0.000 0.292 216 G C -2.043 173.013 174.900 0.261 0.000 1.425 216 G CA -0.836 44.369 45.100 0.175 0.000 0.788 216 G HN 0.506 nan 8.290 nan 0.000 0.490 220 c N 0.656 119.276 118.600 0.033 0.000 3.246 220 c HA 0.794 5.322 4.570 -0.071 0.000 0.204 220 c C 0.165 174.269 174.090 0.023 0.000 1.879 220 c CA -0.556 55.792 56.329 0.032 0.000 1.318 220 c CB -1.372 41.163 42.510 0.041 0.000 2.288 220 c HN 0.601 nan 8.230 nan 0.000 0.530 221 R N 0.350 120.833 120.500 -0.029 0.000 3.329 221 R HA 0.144 4.441 4.340 -0.071 0.000 0.251 221 R C -2.063 174.194 176.300 -0.072 0.000 1.023 221 R CA -0.678 55.403 56.100 -0.032 0.000 1.009 221 R CB 0.752 31.041 30.300 -0.018 0.000 1.250 221 R HN 0.210 nan 8.270 nan 0.000 0.518 222 D N 0.800 121.171 120.400 -0.047 0.000 2.458 222 D HA 0.185 4.783 4.640 -0.071 0.000 0.243 222 D C 1.391 177.643 176.300 -0.081 0.000 1.146 222 D CA 2.164 56.130 54.000 -0.057 0.000 0.877 222 D CB 1.021 41.812 40.800 -0.016 0.000 1.176 222 D HN 0.785 nan 8.370 nan 0.000 0.461 223 G N 1.667 110.383 108.800 -0.141 0.000 2.179 223 G HA2 -0.246 3.671 3.960 -0.071 0.000 0.260 223 G HA3 -0.246 3.671 3.960 -0.071 0.000 0.260 223 G C 0.381 175.150 174.900 -0.219 0.000 0.977 223 G CA 0.194 45.228 45.100 -0.110 0.000 0.641 223 G HN 0.417 nan 8.290 nan 0.000 0.533 224 K N -0.577 119.593 120.400 -0.384 0.000 2.221 224 K HA 0.802 5.080 4.320 -0.071 0.000 0.243 224 K C -0.817 175.338 176.600 -0.741 0.000 0.968 224 K CA -0.697 55.413 56.287 -0.296 0.000 0.846 224 K CB 1.511 33.961 32.500 -0.084 0.000 1.141 224 K HN 0.198 nan 8.250 nan 0.000 0.434 225 Y N -1.521 118.792 120.300 0.022 0.000 2.553 225 Y HA 0.436 4.943 4.550 -0.071 0.000 0.347 225 Y C 0.725 176.510 175.900 -0.191 0.000 1.019 225 Y CA -1.086 56.949 58.100 -0.108 0.000 1.032 225 Y CB 2.032 40.338 38.460 -0.257 0.000 1.284 225 Y HN 0.689 nan 8.280 nan 0.000 0.466 226 G N 1.104 109.866 108.800 -0.063 0.000 2.415 226 G HA2 0.473 4.391 3.960 -0.071 0.000 0.269 226 G HA3 0.473 4.391 3.960 -0.071 0.000 0.269 226 G C -1.459 173.072 174.900 -0.614 0.000 1.209 226 G CA -0.143 44.816 45.100 -0.236 0.000 0.835 226 G HN 0.313 nan 8.290 nan 0.000 0.534 227 F N 0.324 119.709 119.950 -0.942 0.000 2.450 227 F HA 0.574 5.058 4.527 -0.071 0.000 0.332 227 F C -0.413 174.685 175.800 -1.171 0.000 1.093 227 F CA -0.408 56.961 58.000 -1.052 0.000 1.003 227 F CB 2.061 40.044 39.000 -1.694 0.000 1.151 227 F HN 0.327 nan 8.300 nan 0.000 0.474 228 Y N -0.120 119.802 120.300 -0.629 0.000 2.477 228 Y HA 0.405 4.912 4.550 -0.072 0.000 0.347 228 Y C 0.101 175.723 175.900 -0.462 0.000 0.981 228 Y CA -1.359 56.338 58.100 -0.671 0.000 1.033 228 Y CB 1.750 39.372 38.460 -1.397 0.000 1.245 228 Y HN 0.414 nan 8.280 nan 0.000 0.455 229 T N 2.577 117.116 114.554 -0.024 0.000 2.870 229 T HA -0.024 4.283 4.350 -0.071 0.000 0.300 229 T C -0.252 174.579 174.700 0.217 0.000 0.989 229 T CA -0.120 62.052 62.100 0.119 0.000 1.139 229 T CB -0.076 68.882 68.868 0.151 0.000 0.920 229 T HN 0.464 nan 8.240 nan 0.000 0.537 230 H N 4.206 123.403 119.070 0.210 0.000 3.067 230 H HA 0.182 4.695 4.556 -0.071 0.000 0.265 230 H C 0.986 176.464 175.328 0.250 0.000 1.234 230 H CA -0.547 55.708 56.048 0.346 0.000 1.452 230 H CB 0.008 29.954 29.762 0.307 0.000 1.527 230 H HN 0.387 nan 8.280 nan 0.000 0.486 231 V N 6.002 126.173 119.914 0.429 0.000 2.287 231 V HA -0.293 3.784 4.120 -0.071 0.000 0.248 231 V C 2.219 178.517 176.094 0.340 0.000 1.053 231 V CA 1.905 64.410 62.300 0.342 0.000 1.027 231 V CB -0.898 31.104 31.823 0.297 0.000 0.646 231 V HN 0.599 nan 8.190 nan 0.000 0.447 232 F N 1.289 121.447 119.950 0.347 0.000 2.161 232 F HA -0.147 4.337 4.527 -0.071 0.000 0.300 232 F C 2.551 178.467 175.800 0.193 0.000 1.089 232 F CA 1.563 59.716 58.000 0.254 0.000 1.282 232 F CB -0.341 38.799 39.000 0.234 0.000 1.010 232 F HN -0.032 nan 8.300 nan 0.000 0.485 233 R N 0.274 120.716 120.500 -0.097 0.000 2.193 233 R HA -0.056 4.241 4.340 -0.071 0.000 0.229 233 R C 1.660 177.839 176.300 -0.201 0.000 1.110 233 R CA 1.069 56.977 56.100 -0.320 0.000 0.988 233 R CB -0.660 29.432 30.300 -0.347 0.000 0.871 233 R HN 0.380 nan 8.270 nan 0.000 0.458 234 L N -0.025 121.170 121.223 -0.046 0.000 2.769 234 L HA 0.170 4.468 4.340 -0.071 0.000 0.240 234 L C 1.974 178.930 176.870 0.143 0.000 1.163 234 L CA -0.071 54.825 54.840 0.093 0.000 0.962 234 L CB 0.171 42.329 42.059 0.165 0.000 1.258 234 L HN -0.043 nan 8.230 nan 0.000 0.513 235 K N 0.845 121.216 120.400 -0.049 0.000 2.148 235 K HA -0.140 4.138 4.320 -0.071 0.000 0.204 235 K C 1.874 178.466 176.600 -0.013 0.000 1.050 235 K CA 1.149 57.425 56.287 -0.018 0.000 0.942 235 K CB 0.239 32.695 32.500 -0.074 0.000 0.724 235 K HN 0.195 nan 8.250 nan 0.000 0.446 236 K N -0.546 119.834 120.400 -0.033 0.000 2.097 236 K HA -0.202 4.076 4.320 -0.071 0.000 0.206 236 K C 1.758 178.380 176.600 0.037 0.000 1.049 236 K CA 1.663 57.947 56.287 -0.006 0.000 0.933 236 K CB -0.232 32.269 32.500 0.001 0.000 0.717 236 K HN 0.315 nan 8.250 nan 0.000 0.442 237 W N 1.665 122.947 121.300 -0.030 0.000 2.381 237 W HA -0.107 4.509 4.660 -0.072 0.000 0.301 237 W C 1.461 177.942 176.519 -0.063 0.000 1.205 237 W CA 1.128 58.453 57.345 -0.033 0.000 1.285 237 W CB -0.209 29.270 29.460 0.031 0.000 1.133 237 W HN -0.089 nan 8.180 nan 0.000 0.521 238 I N 0.532 121.027 120.570 -0.124 0.000 2.163 238 I HA -0.360 3.767 4.170 -0.071 0.000 0.243 238 I C 2.517 178.341 176.117 -0.488 0.000 1.085 238 I CA 1.946 63.003 61.300 -0.406 0.000 1.347 238 I CB -0.798 37.147 38.000 -0.092 0.000 1.044 238 I HN 0.059 nan 8.210 nan 0.000 0.408 239 Q N 1.326 120.953 119.800 -0.288 0.000 2.084 239 Q HA -0.242 4.055 4.340 -0.071 0.000 0.202 239 Q C 2.099 177.907 176.000 -0.320 0.000 0.978 239 Q CA 1.790 57.433 55.803 -0.266 0.000 0.844 239 Q CB -0.203 28.449 28.738 -0.144 0.000 0.898 239 Q HN 0.305 nan 8.270 nan 0.000 0.426 240 K N -0.961 119.249 120.400 -0.316 0.000 2.032 240 K HA -0.143 4.135 4.320 -0.071 0.000 0.209 240 K C 1.814 178.174 176.600 -0.401 0.000 1.048 240 K CA 1.612 57.719 56.287 -0.299 0.000 0.927 240 K CB -0.134 32.232 32.500 -0.223 0.000 0.712 240 K HN 0.143 nan 8.250 nan 0.000 0.441 241 V N 1.446 120.995 119.914 -0.608 0.000 2.295 241 V HA -0.247 3.831 4.120 -0.071 0.000 0.246 241 V C 2.290 178.061 176.094 -0.539 0.000 1.049 241 V CA 1.812 63.767 62.300 -0.574 0.000 1.024 241 V CB -0.312 30.920 31.823 -0.984 0.000 0.648 241 V HN 0.336 nan 8.190 nan 0.000 0.447 242 I N 0.018 120.135 120.570 -0.754 0.000 2.315 242 I HA -0.206 3.922 4.170 -0.071 0.000 0.248 242 I C 2.208 178.135 176.117 -0.318 0.000 1.117 242 I CA 1.423 62.278 61.300 -0.740 0.000 1.404 242 I CB -0.430 37.042 38.000 -0.880 0.000 1.071 242 I HN 0.312 nan 8.210 nan 0.000 0.419 243 D N 0.225 120.446 120.400 -0.298 0.000 2.144 243 D HA -0.230 4.368 4.640 -0.071 0.000 0.200 243 D C 2.074 178.241 176.300 -0.223 0.000 0.978 243 D CA 1.134 55.011 54.000 -0.204 0.000 0.833 243 D CB -0.129 40.559 40.800 -0.188 0.000 0.961 243 D HN 0.423 nan 8.370 nan 0.000 0.470 244 Q N -1.294 118.293 119.800 -0.355 0.000 2.163 244 Q HA -0.035 4.262 4.340 -0.071 0.000 0.198 244 Q C 0.042 175.658 176.000 -0.641 0.000 0.954 244 Q CA 0.595 56.054 55.803 -0.573 0.000 0.851 244 Q CB 0.239 28.444 28.738 -0.888 0.000 0.928 244 Q HN 0.082 nan 8.270 nan 0.000 0.459 245 F N 0.000 119.937 119.950 -0.022 0.000 2.286 245 F HA 0.000 4.485 4.527 -0.070 0.000 0.279 245 F CA 0.000 58.067 58.000 0.111 0.000 1.383 245 F CB 0.000 39.071 39.000 0.119 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574