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 2hwl_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YANIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL 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 0.000 176.129 176.117 0.020 0.000 1.063 16 I CA 0.000 61.310 61.300 0.016 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 17 V N 5.670 125.603 119.914 0.031 0.000 2.546 17 V HA 0.295 4.348 4.120 -0.112 0.000 0.284 17 V C 0.787 176.903 176.094 0.037 0.000 1.050 17 V CA -0.162 62.157 62.300 0.031 0.000 0.981 17 V CB 1.201 33.043 31.823 0.033 0.000 0.990 17 V HN 0.883 nan 8.190 nan 0.000 0.474 18 E N 1.624 121.843 120.200 0.031 0.000 2.440 18 E HA -0.196 4.087 4.350 -0.112 0.000 0.246 18 E C 0.520 177.142 176.600 0.037 0.000 1.165 18 E CA 1.001 57.422 56.400 0.034 0.000 0.726 18 E CB -1.158 28.570 29.700 0.047 0.000 1.271 18 E HN 0.987 nan 8.360 nan 0.000 0.397 19 G N -0.277 108.535 108.800 0.021 0.000 2.857 19 G HA2 0.727 4.620 3.960 -0.112 0.000 0.217 19 G HA3 0.727 4.620 3.960 -0.112 0.000 0.217 19 G C -0.138 174.761 174.900 -0.003 0.000 1.357 19 G CA 0.340 45.446 45.100 0.010 0.000 1.033 19 G HN 0.388 nan 8.290 nan 0.000 0.571 20 S N -1.307 114.381 115.700 -0.020 0.000 2.596 20 S HA 0.481 4.884 4.470 -0.112 0.000 0.270 20 S C -1.649 172.925 174.600 -0.043 0.000 1.155 20 S CA -0.840 57.348 58.200 -0.021 0.000 0.827 20 S CB 1.804 64.999 63.200 -0.008 0.000 1.130 20 S HN 0.370 nan 8.310 nan 0.000 0.467 21 D N 1.312 121.693 120.400 -0.032 0.000 2.449 21 D HA 0.512 5.085 4.640 -0.112 0.000 0.236 21 D C 0.298 176.575 176.300 -0.038 0.000 1.149 21 D CA 0.707 54.682 54.000 -0.041 0.000 0.878 21 D CB 0.594 41.395 40.800 0.000 0.000 1.198 21 D HN 0.889 nan 8.370 nan 0.000 0.446 22 A N 2.002 124.790 122.820 -0.054 0.000 2.306 22 A HA 0.407 4.660 4.320 -0.112 0.000 0.330 22 A C 0.094 177.739 177.584 0.102 0.000 1.146 22 A CA -0.681 51.337 52.037 -0.031 0.000 0.827 22 A CB 0.605 19.532 19.000 -0.122 0.000 1.178 22 A HN 0.539 nan 8.150 nan 0.000 0.490 23 E N 0.676 120.896 120.200 0.033 0.000 2.374 23 E HA 0.287 4.570 4.350 -0.112 0.000 0.260 23 E C -0.572 176.024 176.600 -0.007 0.000 1.101 23 E CA -0.259 56.152 56.400 0.018 0.000 0.907 23 E CB 0.875 30.556 29.700 -0.032 0.000 1.014 23 E HN 0.556 nan 8.360 nan 0.000 0.427 24 I N 1.787 122.276 120.570 -0.136 0.000 2.683 24 I HA -0.042 4.060 4.170 -0.112 0.000 0.286 24 I C 1.372 177.452 176.117 -0.062 0.000 1.175 24 I CA 0.949 62.135 61.300 -0.191 0.000 1.429 24 I CB 0.088 37.953 38.000 -0.224 0.000 1.371 24 I HN 0.913 nan 8.210 nan 0.000 0.569 25 G N 5.092 113.889 108.800 -0.005 0.000 2.155 25 G HA2 -0.345 3.548 3.960 -0.112 0.000 0.257 25 G HA3 -0.345 3.548 3.960 -0.112 0.000 0.257 25 G C 0.861 175.609 174.900 -0.254 0.000 0.983 25 G CA 0.596 45.625 45.100 -0.118 0.000 0.676 25 G HN 0.702 nan 8.290 nan 0.000 0.528 26 M N -0.062 119.396 119.600 -0.237 0.000 2.319 26 M HA 0.260 4.672 4.480 -0.112 0.000 0.265 26 M C 1.376 177.320 176.300 -0.593 0.000 1.068 26 M CA 1.904 57.004 55.300 -0.335 0.000 1.118 26 M CB 0.296 32.763 32.600 -0.222 0.000 1.395 26 M HN 0.335 nan 8.290 nan 0.000 0.435 27 S N 0.534 115.860 115.700 -0.622 0.000 2.359 27 S HA 0.330 4.732 4.470 -0.112 0.000 0.148 27 S C -1.998 172.036 174.600 -0.943 0.000 1.610 27 S CA -1.214 56.392 58.200 -0.990 0.000 1.274 27 S CB 0.556 63.434 63.200 -0.537 0.000 1.380 27 S HN 0.230 nan 8.310 nan 0.000 0.380 28 P HA 0.000 nan 4.420 nan 0.000 0.231 28 P C 0.508 177.695 177.300 -0.189 0.000 1.158 28 P CA 0.554 63.397 63.100 -0.428 0.000 0.763 28 P CB -0.337 31.178 31.700 -0.308 0.000 0.805 29 W N -1.351 119.988 121.300 0.064 0.000 3.220 29 W HA 0.501 5.094 4.660 -0.112 0.000 0.328 29 W C 0.481 177.064 176.519 0.106 0.000 1.205 29 W CA -0.873 56.522 57.345 0.085 0.000 1.773 29 W CB -1.354 28.139 29.460 0.055 0.000 1.086 29 W HN -0.187 nan 8.180 nan 0.000 0.622 30 Q N 2.048 121.929 119.800 0.135 0.000 2.337 30 Q HA 0.358 4.631 4.340 -0.112 0.000 0.270 30 Q C -0.741 175.423 176.000 0.272 0.000 1.002 30 Q CA 0.319 56.249 55.803 0.211 0.000 0.888 30 Q CB 1.025 29.817 28.738 0.090 0.000 1.222 30 Q HN 0.118 nan 8.270 nan 0.000 0.400 31 V N 5.124 125.210 119.914 0.287 0.000 2.709 31 V HA 0.450 4.503 4.120 -0.112 0.000 0.308 31 V C -0.549 175.697 176.094 0.254 0.000 1.062 31 V CA -0.756 61.701 62.300 0.261 0.000 0.901 31 V CB 2.079 34.035 31.823 0.223 0.000 1.003 31 V HN 0.852 nan 8.190 nan 0.000 0.425 32 M N 4.791 124.524 119.600 0.222 0.000 2.180 32 M HA 0.518 4.931 4.480 -0.112 0.000 0.350 32 M C -1.084 175.272 176.300 0.094 0.000 1.125 32 M CA -0.661 54.706 55.300 0.112 0.000 1.031 32 M CB 1.676 34.310 32.600 0.057 0.000 1.623 32 M HN 0.454 nan 8.290 nan 0.000 0.451 33 L N 4.509 125.711 121.223 -0.035 0.000 2.272 33 L HA 0.604 4.877 4.340 -0.112 0.000 0.289 33 L C -1.748 175.054 176.870 -0.113 0.000 1.032 33 L CA 0.198 55.045 54.840 0.012 0.000 0.810 33 L CB 0.314 42.379 42.059 0.010 0.000 1.205 33 L HN 0.459 nan 8.230 nan 0.000 0.422 34 F N 4.395 124.348 119.950 0.006 0.000 2.508 34 F HA 0.587 5.047 4.527 -0.112 0.000 0.325 34 F C 0.690 176.486 175.800 -0.007 0.000 1.090 34 F CA -0.516 57.479 58.000 -0.008 0.000 0.945 34 F CB 1.542 40.528 39.000 -0.023 0.000 1.156 34 F HN 0.514 nan 8.300 nan 0.000 0.463 35 R N 0.476 121.093 120.500 0.194 0.000 2.696 35 R HA 0.332 4.605 4.340 -0.112 0.000 0.218 35 R C 0.006 176.378 176.300 0.120 0.000 1.202 35 R CA -0.432 55.735 56.100 0.111 0.000 1.043 35 R CB 0.624 30.964 30.300 0.067 0.000 1.292 35 R HN 0.593 nan 8.270 nan 0.000 0.521 36 S N 1.640 117.350 115.700 0.017 0.000 2.488 36 S HA 0.190 4.593 4.470 -0.112 0.000 0.278 36 S C -1.889 172.719 174.600 0.013 0.000 1.259 36 S CA -1.405 56.801 58.200 0.010 0.000 1.061 36 S CB 0.322 63.520 63.200 -0.002 0.000 0.910 36 S HN 0.380 nan 8.310 nan 0.000 0.491 37 P HA 0.118 nan 4.420 nan 0.000 0.271 37 P C -0.625 176.699 177.300 0.039 0.000 1.216 37 P CA -0.419 62.692 63.100 0.019 0.000 0.771 37 P CB 0.407 32.117 31.700 0.018 0.000 0.864 38 Q N 1.909 121.731 119.800 0.036 0.000 2.269 38 Q HA 0.037 4.310 4.340 -0.112 0.000 0.300 38 Q C -0.340 175.739 176.000 0.132 0.000 1.070 38 Q CA 1.106 56.952 55.803 0.071 0.000 0.957 38 Q CB 0.200 28.948 28.738 0.017 0.000 1.131 38 Q HN 0.508 nan 8.270 nan 0.000 0.377 39 E N 3.539 123.882 120.200 0.238 0.000 2.388 39 E HA 0.208 4.491 4.350 -0.112 0.000 0.289 39 E C -1.891 174.755 176.600 0.078 0.000 0.944 39 E CA -0.836 55.661 56.400 0.161 0.000 0.792 39 E CB 0.739 30.481 29.700 0.071 0.000 1.239 39 E HN 0.602 nan 8.360 nan 0.000 0.412 40 L N 5.862 126.993 121.223 -0.154 0.000 2.369 40 L HA 0.237 4.510 4.340 -0.112 0.000 0.279 40 L C -0.173 176.536 176.870 -0.267 0.000 1.108 40 L CA 0.545 55.032 54.840 -0.588 0.000 0.852 40 L CB 0.328 42.087 42.059 -0.500 0.000 1.169 40 L HN 0.795 nan 8.230 nan 0.000 0.452 41 L N 3.872 124.948 121.223 -0.245 0.000 2.221 41 L HA 0.220 4.493 4.340 -0.112 0.000 0.202 41 L C 0.455 177.282 176.870 -0.072 0.000 1.074 41 L CA 0.262 55.040 54.840 -0.103 0.000 0.795 41 L CB 0.105 42.127 42.059 -0.062 0.000 0.960 41 L HN 0.617 nan 8.230 nan 0.000 0.458 42 c N -2.064 116.482 118.600 -0.090 0.000 3.284 42 c HA 0.634 5.136 4.570 -0.112 0.000 0.348 42 c C 0.316 174.410 174.090 0.006 0.000 1.448 42 c CA -1.026 55.287 56.329 -0.027 0.000 1.223 42 c CB 0.983 43.471 42.510 -0.037 0.000 1.588 42 c HN 0.390 nan 8.230 nan 0.000 0.451 43 G N -0.072 108.766 108.800 0.063 0.000 2.511 43 G HA2 0.882 4.775 3.960 -0.112 0.000 0.316 43 G HA3 0.882 4.775 3.960 -0.112 0.000 0.316 43 G C -0.812 174.158 174.900 0.118 0.000 1.210 43 G CA 0.362 45.534 45.100 0.120 0.000 0.969 43 G HN 1.667 nan 8.290 nan 0.000 0.492 44 A N -0.782 122.135 122.820 0.162 0.000 2.566 44 A HA 0.803 5.056 4.320 -0.112 0.000 0.290 44 A C -0.411 177.302 177.584 0.215 0.000 1.071 44 A CA 0.080 52.218 52.037 0.168 0.000 0.658 44 A CB 0.981 20.072 19.000 0.150 0.000 1.285 44 A HN 2.011 nan 8.150 nan 0.000 0.427 45 S N -0.414 115.417 115.700 0.219 0.000 2.570 45 S HA 0.739 5.141 4.470 -0.112 0.000 0.286 45 S C -1.105 173.643 174.600 0.247 0.000 1.099 45 S CA -0.629 57.726 58.200 0.258 0.000 0.913 45 S CB 1.517 64.852 63.200 0.224 0.000 1.085 45 S HN 1.653 nan 8.310 nan 0.000 0.480 46 L N 2.746 124.144 121.223 0.293 0.000 2.265 46 L HA 0.543 4.816 4.340 -0.112 0.000 0.288 46 L C 0.470 177.469 176.870 0.215 0.000 1.058 46 L CA -0.394 54.609 54.840 0.272 0.000 0.809 46 L CB 0.558 42.803 42.059 0.311 0.000 1.179 46 L HN 0.866 nan 8.230 nan 0.000 0.429 47 I N 1.089 121.776 120.570 0.195 0.000 4.139 47 I HA 0.427 4.530 4.170 -0.112 0.000 0.335 47 I C 0.253 176.452 176.117 0.137 0.000 1.327 47 I CA 0.166 61.536 61.300 0.117 0.000 1.112 47 I CB 0.122 38.172 38.000 0.084 0.000 1.058 47 I HN 0.587 nan 8.210 nan 0.000 0.396 48 S N 0.585 116.436 115.700 0.251 0.000 2.643 48 S HA 0.126 4.529 4.470 -0.112 0.000 0.266 48 S C -0.029 174.825 174.600 0.423 0.000 1.130 48 S CA -0.044 58.356 58.200 0.334 0.000 0.817 48 S CB 0.944 64.341 63.200 0.329 0.000 1.107 48 S HN 0.296 nan 8.310 nan 0.000 0.471 49 D N 0.369 121.020 120.400 0.417 0.000 2.350 49 D HA -0.037 4.535 4.640 -0.112 0.000 0.216 49 D C 1.057 177.378 176.300 0.035 0.000 0.968 49 D CA 0.599 54.644 54.000 0.075 0.000 0.894 49 D CB -0.108 40.480 40.800 -0.354 0.000 0.909 49 D HN 0.488 nan 8.370 nan 0.000 0.520 50 R N -1.499 119.053 120.500 0.087 0.000 2.509 50 R HA 0.164 4.436 4.340 -0.112 0.000 0.297 50 R C -0.522 175.557 176.300 -0.367 0.000 0.951 50 R CA -0.178 55.839 56.100 -0.138 0.000 1.103 50 R CB 0.449 30.638 30.300 -0.186 0.000 1.283 50 R HN 0.109 nan 8.270 nan 0.000 0.534 51 W N 0.444 121.788 121.300 0.073 0.000 2.702 51 W HA 0.517 5.109 4.660 -0.113 0.000 0.331 51 W C -0.452 176.118 176.519 0.085 0.000 1.049 51 W CA -0.682 56.695 57.345 0.053 0.000 1.230 51 W CB 1.685 31.135 29.460 -0.017 0.000 1.408 51 W HN -0.403 nan 8.180 nan 0.000 0.492 52 V N 4.292 124.398 119.914 0.321 0.000 2.656 52 V HA 0.466 4.519 4.120 -0.112 0.000 0.307 52 V C -0.928 175.322 176.094 0.260 0.000 1.051 52 V CA -1.060 61.391 62.300 0.251 0.000 0.893 52 V CB 1.663 33.599 31.823 0.188 0.000 0.999 52 V HN 0.386 nan 8.190 nan 0.000 0.426 53 L N 3.968 125.325 121.223 0.224 0.000 2.331 53 L HA 0.946 5.219 4.340 -0.112 0.000 0.275 53 L C -0.070 176.910 176.870 0.184 0.000 1.022 53 L CA 0.862 55.829 54.840 0.211 0.000 0.812 53 L CB 1.995 44.166 42.059 0.188 0.000 1.257 53 L HN 0.895 nan 8.230 nan 0.000 0.435 54 T N 2.353 117.007 114.554 0.167 0.000 2.661 54 T HA 0.745 5.028 4.350 -0.112 0.000 0.305 54 T C -1.515 173.227 174.700 0.069 0.000 1.441 54 T CA -0.025 62.142 62.100 0.111 0.000 0.999 54 T CB 0.700 69.616 68.868 0.079 0.000 1.650 54 T HN 0.945 nan 8.240 nan 0.000 0.489 55 A N 0.559 123.369 122.820 -0.017 0.000 2.316 55 A HA 0.754 5.006 4.320 -0.112 0.000 0.284 55 A C 1.486 178.945 177.584 -0.208 0.000 1.115 55 A CA 0.319 52.306 52.037 -0.083 0.000 0.812 55 A CB 0.319 19.244 19.000 -0.124 0.000 1.064 55 A HN 1.292 nan 8.150 nan 0.000 0.489 56 A N 0.885 123.537 122.820 -0.279 0.000 1.929 56 A HA -0.106 4.147 4.320 -0.112 0.000 0.216 56 A C 1.777 179.097 177.584 -0.441 0.000 1.176 56 A CA 1.608 53.345 52.037 -0.499 0.000 0.628 56 A CB -0.980 17.361 19.000 -1.097 0.000 0.816 56 A HN 1.090 nan 8.150 nan 0.000 0.444 57 H N -1.577 117.364 119.070 -0.216 0.000 2.543 57 H HA -0.089 4.398 4.556 -0.115 0.000 0.286 57 H C 1.684 177.013 175.328 0.003 0.000 1.037 57 H CA 1.423 57.492 56.048 0.034 0.000 1.250 57 H CB -0.728 29.125 29.762 0.152 0.000 1.373 57 H HN 0.414 nan 8.280 nan 0.000 0.580 58 c N 1.039 119.330 118.600 -0.515 0.000 2.468 58 c HA 0.232 4.735 4.570 -0.112 0.000 0.277 58 c C 1.482 175.495 174.090 -0.128 0.000 1.400 58 c CA -0.233 55.915 56.329 -0.303 0.000 1.770 58 c CB -0.650 41.688 42.510 -0.287 0.000 1.905 58 c HN 0.327 nan 8.230 nan 0.000 0.519 59 L N -0.247 120.907 121.223 -0.115 0.000 2.358 59 L HA 0.428 4.700 4.340 -0.112 0.000 0.268 59 L C 0.422 177.266 176.870 -0.043 0.000 1.032 59 L CA 0.031 54.836 54.840 -0.058 0.000 0.805 59 L CB 0.996 43.032 42.059 -0.038 0.000 1.253 59 L HN -0.071 nan 8.230 nan 0.000 0.452 60 T N -1.287 113.263 114.554 -0.006 0.000 2.929 60 T HA 0.181 4.464 4.350 -0.112 0.000 0.284 60 T C 0.839 175.535 174.700 -0.006 0.000 1.014 60 T CA -0.431 61.664 62.100 -0.008 0.000 1.051 60 T CB 1.249 70.112 68.868 -0.009 0.000 1.028 60 T HN 0.652 nan 8.240 nan 0.000 0.485 61 E N 2.353 122.546 120.200 -0.012 0.000 2.164 61 E HA -0.212 4.070 4.350 -0.112 0.000 0.206 61 E C 1.770 178.368 176.600 -0.003 0.000 1.032 61 E CA 2.109 58.504 56.400 -0.009 0.000 0.832 61 E CB -0.320 29.368 29.700 -0.020 0.000 0.742 61 E HN 0.670 nan 8.360 nan 0.000 0.460 62 N N -0.093 118.604 118.700 -0.005 0.000 2.396 62 N HA -0.092 4.580 4.740 -0.112 0.000 0.180 62 N C 0.720 176.231 175.510 0.001 0.000 1.028 62 N CA 0.929 53.976 53.050 -0.004 0.000 0.893 62 N CB 0.158 38.641 38.487 -0.007 0.000 0.967 62 N HN 0.147 nan 8.380 nan 0.000 0.440 63 D N -0.243 120.160 120.400 0.004 0.000 2.224 63 D HA -0.020 4.553 4.640 -0.112 0.000 0.205 63 D C 0.513 176.827 176.300 0.023 0.000 0.965 63 D CA 0.680 54.685 54.000 0.010 0.000 0.852 63 D CB 0.277 41.082 40.800 0.008 0.000 0.947 63 D HN 0.290 nan 8.370 nan 0.000 0.494 64 L N 0.027 121.266 121.223 0.027 0.000 2.376 64 L HA 0.612 4.885 4.340 -0.112 0.000 0.267 64 L C 0.035 176.935 176.870 0.051 0.000 1.035 64 L CA -0.910 53.959 54.840 0.048 0.000 0.800 64 L CB 1.624 43.711 42.059 0.047 0.000 1.290 64 L HN -0.103 nan 8.230 nan 0.000 0.462 65 L N 0.337 121.611 121.223 0.086 0.000 2.794 65 L HA 0.729 5.002 4.340 -0.112 0.000 0.261 65 L C -1.849 175.110 176.870 0.148 0.000 0.989 65 L CA -0.795 54.093 54.840 0.080 0.000 0.900 65 L CB 2.231 44.312 42.059 0.037 0.000 1.473 65 L HN 0.440 nan 8.230 nan 0.000 0.414 66 V N 0.067 120.057 119.914 0.126 0.000 2.876 66 V HA 0.717 4.770 4.120 -0.112 0.000 0.312 66 V C -0.863 175.322 176.094 0.152 0.000 1.085 66 V CA -0.708 61.700 62.300 0.180 0.000 0.945 66 V CB 1.963 33.871 31.823 0.141 0.000 1.017 66 V HN 0.928 nan 8.190 nan 0.000 0.428 67 R N 3.002 123.628 120.500 0.210 0.000 2.437 67 R HA 0.782 5.055 4.340 -0.112 0.000 0.310 67 R C -1.256 175.135 176.300 0.152 0.000 0.955 67 R CA -0.585 55.597 56.100 0.136 0.000 0.851 67 R CB 2.125 32.487 30.300 0.104 0.000 1.161 67 R HN 0.792 nan 8.270 nan 0.000 0.446 68 I N 0.469 121.117 120.570 0.129 0.000 2.603 68 I HA 0.377 4.480 4.170 -0.112 0.000 0.300 68 I C 0.978 177.179 176.117 0.140 0.000 1.017 68 I CA -0.430 60.964 61.300 0.158 0.000 1.098 68 I CB 2.159 40.256 38.000 0.162 0.000 1.279 68 I HN 0.892 nan 8.210 nan 0.000 0.437 69 G N 3.275 112.178 108.800 0.172 0.000 2.143 69 G HA2 -0.217 3.676 3.960 -0.112 0.000 0.249 69 G HA3 -0.217 3.676 3.960 -0.112 0.000 0.249 69 G C 0.114 175.091 174.900 0.127 0.000 0.981 69 G CA -0.340 44.854 45.100 0.158 0.000 0.665 69 G HN 0.570 nan 8.290 nan 0.000 0.528 70 K N -1.023 119.484 120.400 0.178 0.000 2.154 70 K HA 0.533 4.786 4.320 -0.112 0.000 0.264 70 K C 0.799 177.648 176.600 0.415 0.000 1.008 70 K CA -0.268 56.118 56.287 0.164 0.000 0.937 70 K CB 1.124 33.602 32.500 -0.037 0.000 1.002 70 K HN 0.345 nan 8.250 nan 0.000 0.469 71 H N -0.367 118.848 119.070 0.241 0.000 2.381 71 H HA 0.166 4.655 4.556 -0.112 0.000 0.252 71 H C -0.319 175.259 175.328 0.417 0.000 0.920 71 H CA 0.319 56.551 56.048 0.307 0.000 1.100 71 H CB 0.916 30.736 29.762 0.096 0.000 1.435 71 H HN 0.402 nan 8.280 nan 0.000 0.454 72 S N -0.022 115.799 115.700 0.201 0.000 2.502 72 S HA 0.365 4.767 4.470 -0.112 0.000 0.304 72 S C 0.460 175.073 174.600 0.022 0.000 1.097 72 S CA -0.767 57.509 58.200 0.126 0.000 1.045 72 S CB 1.244 64.519 63.200 0.124 0.000 1.019 72 S HN 0.461 nan 8.310 nan 0.000 0.481 73 R N 1.392 121.871 120.500 -0.035 0.000 2.062 73 R HA -0.006 4.266 4.340 -0.112 0.000 0.229 73 R C 1.113 177.398 176.300 -0.025 0.000 1.128 73 R CA 1.499 57.529 56.100 -0.118 0.000 0.960 73 R CB -0.948 29.262 30.300 -0.150 0.000 0.855 73 R HN 0.770 nan 8.270 nan 0.000 0.432 74 T N 0.146 114.708 114.554 0.012 0.000 4.210 74 T HA 0.175 4.457 4.350 -0.112 0.000 0.229 74 T C 0.112 174.830 174.700 0.032 0.000 0.813 74 T CA -0.204 61.910 62.100 0.023 0.000 0.888 74 T CB -0.495 68.392 68.868 0.033 0.000 1.327 74 T HN 0.188 nan 8.240 nan 0.000 0.739 75 R N -0.100 120.420 120.500 0.033 0.000 3.466 75 R HA 0.251 4.523 4.340 -0.112 0.000 0.262 75 R C -2.132 174.210 176.300 0.071 0.000 0.997 75 R CA -0.780 55.349 56.100 0.048 0.000 0.978 75 R CB 0.677 30.998 30.300 0.034 0.000 1.256 75 R HN 0.290 nan 8.270 nan 0.000 0.536 76 Y N 1.985 122.261 120.300 -0.041 0.000 2.943 76 Y HA 0.858 5.340 4.550 -0.113 0.000 0.335 76 Y C -1.296 174.573 175.900 -0.051 0.000 1.266 76 Y CA 0.125 58.192 58.100 -0.055 0.000 1.123 76 Y CB 1.764 40.188 38.460 -0.060 0.000 1.406 76 Y HN 0.746 nan 8.280 nan 0.000 0.707 77 A N 1.282 123.651 122.820 -0.752 0.000 2.566 77 A HA 0.437 4.689 4.320 -0.112 0.000 0.297 77 A C -0.683 176.737 177.584 -0.273 0.000 1.059 77 A CA -0.181 51.524 52.037 -0.553 0.000 0.691 77 A CB 0.595 19.525 19.000 -0.117 0.000 1.282 77 A HN 0.890 nan 8.150 nan 0.000 0.401 78 N N -0.211 118.393 118.700 -0.160 0.000 2.857 78 N HA -0.198 4.475 4.740 -0.112 0.000 0.242 78 N C 0.686 176.141 175.510 -0.091 0.000 0.983 78 N CA 1.901 54.906 53.050 -0.075 0.000 0.934 78 N CB -0.828 37.635 38.487 -0.041 0.000 1.115 78 N HN 0.589 nan 8.380 nan 0.000 0.593 79 I N 0.971 121.427 120.570 -0.190 0.000 3.578 79 I HA 0.006 4.109 4.170 -0.112 0.000 0.238 79 I C 1.364 177.406 176.117 -0.125 0.000 1.080 79 I CA 0.610 61.787 61.300 -0.205 0.000 1.538 79 I CB -1.102 36.651 38.000 -0.410 0.000 1.477 79 I HN 0.159 nan 8.210 nan 0.000 0.464 80 E N 2.795 122.885 120.200 -0.183 0.000 2.418 80 E HA 0.169 4.452 4.350 -0.112 0.000 0.261 80 E C -0.834 175.756 176.600 -0.017 0.000 1.070 80 E CA -0.029 56.323 56.400 -0.080 0.000 0.931 80 E CB 0.790 30.428 29.700 -0.102 0.000 0.954 80 E HN 0.050 nan 8.360 nan 0.000 0.439 81 K N 1.844 122.265 120.400 0.036 0.000 2.435 81 K HA 0.532 4.785 4.320 -0.112 0.000 0.251 81 K C -0.931 175.700 176.600 0.052 0.000 0.954 81 K CA -0.530 55.787 56.287 0.049 0.000 0.820 81 K CB 1.963 34.496 32.500 0.055 0.000 1.292 81 K HN 0.498 nan 8.250 nan 0.000 0.436 82 I N 0.914 121.507 120.570 0.039 0.000 2.603 82 I HA 0.481 4.583 4.170 -0.112 0.000 0.300 82 I C -0.683 175.445 176.117 0.020 0.000 1.017 82 I CA -0.647 60.667 61.300 0.023 0.000 1.098 82 I CB 2.209 40.205 38.000 -0.007 0.000 1.279 82 I HN 0.430 nan 8.210 nan 0.000 0.437 83 S N 5.646 121.360 115.700 0.024 0.000 2.548 83 S HA 0.571 4.973 4.470 -0.112 0.000 0.276 83 S C -0.612 173.995 174.600 0.012 0.000 1.129 83 S CA -0.820 57.389 58.200 0.014 0.000 0.931 83 S CB 1.995 65.208 63.200 0.022 0.000 1.068 83 S HN 0.347 nan 8.310 nan 0.000 0.480 84 M N 2.435 122.033 119.600 -0.003 0.000 2.291 84 M HA 0.484 4.896 4.480 -0.112 0.000 0.324 84 M C -0.463 175.832 176.300 -0.010 0.000 1.148 84 M CA -0.427 54.870 55.300 -0.005 0.000 1.104 84 M CB 0.204 32.796 32.600 -0.013 0.000 1.483 84 M HN 0.529 nan 8.290 nan 0.000 0.467 85 L N 1.010 122.230 121.223 -0.006 0.000 2.312 85 L HA 0.261 4.534 4.340 -0.112 0.000 0.281 85 L C 1.280 178.135 176.870 -0.026 0.000 1.070 85 L CA -0.118 54.715 54.840 -0.013 0.000 0.805 85 L CB 1.012 43.074 42.059 0.004 0.000 1.174 85 L HN 0.822 nan 8.230 nan 0.000 0.434 86 E N 2.015 122.189 120.200 -0.042 0.000 2.132 86 E HA 0.013 4.295 4.350 -0.112 0.000 0.193 86 E C -0.018 176.561 176.600 -0.035 0.000 0.951 86 E CA 0.493 56.871 56.400 -0.038 0.000 0.843 86 E CB 0.739 30.410 29.700 -0.048 0.000 0.807 86 E HN 0.430 nan 8.360 nan 0.000 0.467 87 K N 0.268 120.648 120.400 -0.035 0.000 2.523 87 K HA 0.413 4.665 4.320 -0.112 0.000 0.257 87 K C -1.691 174.843 176.600 -0.110 0.000 0.932 87 K CA -0.382 55.840 56.287 -0.109 0.000 0.812 87 K CB 1.522 33.934 32.500 -0.146 0.000 1.326 87 K HN 0.011 nan 8.250 nan 0.000 0.433 88 I N 4.208 124.658 120.570 -0.200 0.000 2.392 88 I HA 0.366 4.469 4.170 -0.112 0.000 0.295 88 I C -0.868 175.132 176.117 -0.194 0.000 0.985 88 I CA -0.904 60.360 61.300 -0.059 0.000 1.221 88 I CB 0.985 38.976 38.000 -0.015 0.000 1.366 88 I HN 0.536 nan 8.210 nan 0.000 0.467 89 Y N 6.226 126.667 120.300 0.236 0.000 2.332 89 Y HA 0.521 5.002 4.550 -0.115 0.000 0.326 89 Y C -0.147 175.994 175.900 0.400 0.000 0.978 89 Y CA -0.548 57.746 58.100 0.324 0.000 1.205 89 Y CB 1.244 39.914 38.460 0.349 0.000 1.131 89 Y HN 0.328 nan 8.280 nan 0.000 0.462 90 I N 3.130 123.930 120.570 0.382 0.000 2.428 90 I HA 0.179 4.282 4.170 -0.112 0.000 0.296 90 I C 0.390 176.566 176.117 0.097 0.000 0.985 90 I CA -0.922 60.498 61.300 0.199 0.000 1.260 90 I CB 0.858 38.928 38.000 0.117 0.000 1.389 90 I HN 0.594 nan 8.210 nan 0.000 0.484 91 H N 8.151 126.970 119.070 -0.420 0.000 3.034 91 H HA 0.036 4.520 4.556 -0.120 0.000 0.324 91 H C -1.625 173.543 175.328 -0.266 0.000 1.015 91 H CA -1.084 54.440 56.048 -0.874 0.000 1.429 91 H CB 1.323 30.510 29.762 -0.959 0.000 1.429 91 H HN 0.381 nan 8.280 nan 0.000 0.585 92 P HA -0.146 nan 4.420 nan 0.000 0.219 92 P C 0.536 177.888 177.300 0.088 0.000 1.146 92 P CA 1.309 64.376 63.100 -0.056 0.000 0.808 92 P CB 0.285 31.927 31.700 -0.097 0.000 0.779 93 R N -1.420 119.240 120.500 0.267 0.000 2.609 93 R HA 0.131 4.404 4.340 -0.112 0.000 0.326 93 R C 0.137 176.519 176.300 0.137 0.000 1.090 93 R CA -0.740 55.468 56.100 0.179 0.000 1.072 93 R CB -0.368 30.021 30.300 0.149 0.000 1.330 93 R HN 0.179 nan 8.270 nan 0.000 0.572 94 Y N 2.476 122.815 120.300 0.065 0.000 2.544 94 Y HA -0.009 4.487 4.550 -0.090 0.000 0.330 94 Y C -0.045 175.865 175.900 0.016 0.000 1.136 94 Y CA -0.613 57.494 58.100 0.012 0.000 1.417 94 Y CB 0.210 38.708 38.460 0.064 0.000 1.229 94 Y HN -0.000 nan 8.280 nan 0.000 0.532 95 N N 8.498 126.962 118.700 -0.393 0.000 2.609 95 N HA 0.039 4.711 4.740 -0.112 0.000 0.234 95 N C -0.443 174.726 175.510 -0.569 0.000 1.001 95 N CA -0.609 52.133 53.050 -0.514 0.000 0.926 95 N CB 0.185 38.491 38.487 -0.300 0.000 1.130 95 N HN 0.944 nan 8.380 nan 0.000 0.510 96 W N 4.374 125.211 121.300 -0.771 0.000 3.040 96 W HA 0.277 4.910 4.660 -0.044 0.000 0.444 96 W C 0.524 176.872 176.519 -0.284 0.000 0.793 96 W CA -0.676 56.379 57.345 -0.484 0.000 2.104 96 W CB -0.620 28.613 29.460 -0.377 0.000 1.060 96 W HN 0.513 nan 8.180 nan 0.000 0.842 97 E N 2.761 122.771 120.200 -0.315 0.000 2.504 97 E HA -0.357 3.926 4.350 -0.112 0.000 0.252 97 E C 0.933 177.363 176.600 -0.283 0.000 1.018 97 E CA 3.216 59.462 56.400 -0.257 0.000 1.151 97 E CB -0.350 29.210 29.700 -0.234 0.000 1.081 97 E HN 0.480 nan 8.360 nan 0.000 0.509 98 N N -0.858 117.662 118.700 -0.301 0.000 2.299 98 N HA 0.135 4.808 4.740 -0.112 0.000 0.246 98 N C -0.351 174.900 175.510 -0.432 0.000 1.254 98 N CA -0.123 52.671 53.050 -0.426 0.000 0.879 98 N CB 0.976 39.254 38.487 -0.348 0.000 1.214 98 N HN 0.187 nan 8.380 nan 0.000 0.510 99 L N 0.060 121.124 121.223 -0.265 0.000 4.040 99 L HA -0.208 4.064 4.340 -0.112 0.000 0.410 99 L C -0.564 176.340 176.870 0.056 0.000 1.187 99 L CA 0.289 55.088 54.840 -0.068 0.000 0.956 99 L CB -2.284 39.657 42.059 -0.196 0.000 2.022 99 L HN 0.481 nan 8.230 nan 0.000 0.897 100 D N 1.046 121.436 120.400 -0.016 0.000 2.424 100 D HA 0.305 4.878 4.640 -0.112 0.000 0.244 100 D C 0.854 177.184 176.300 0.049 0.000 1.134 100 D CA 0.347 54.354 54.000 0.012 0.000 0.881 100 D CB 0.385 41.154 40.800 -0.051 0.000 1.191 100 D HN 0.249 nan 8.370 nan 0.000 0.445 101 R N 1.856 122.356 120.500 -0.000 0.000 3.261 101 R HA -0.206 4.067 4.340 -0.112 0.000 0.257 101 R C -0.824 175.477 176.300 0.001 0.000 1.014 101 R CA 0.443 56.461 56.100 -0.138 0.000 0.681 101 R CB -1.695 28.355 30.300 -0.418 0.000 1.155 101 R HN 0.468 nan 8.270 nan 0.000 0.424 102 D N 1.456 121.918 120.400 0.104 0.000 2.551 102 D HA 0.317 4.890 4.640 -0.112 0.000 0.223 102 D C -0.171 176.131 176.300 0.004 0.000 1.144 102 D CA 0.068 54.131 54.000 0.105 0.000 1.025 102 D CB 0.101 41.060 40.800 0.265 0.000 1.085 102 D HN 0.403 nan 8.370 nan 0.000 0.506 103 I N 0.871 121.381 120.570 -0.100 0.000 2.802 103 I HA 0.714 4.817 4.170 -0.112 0.000 0.298 103 I C -1.725 174.383 176.117 -0.016 0.000 1.176 103 I CA -0.651 60.646 61.300 -0.005 0.000 1.025 103 I CB 1.802 39.848 38.000 0.075 0.000 1.243 103 I HN 0.244 nan 8.210 nan 0.000 0.424 104 A N 7.033 129.953 122.820 0.166 0.000 2.594 104 A HA 0.801 5.053 4.320 -0.112 0.000 0.295 104 A C -2.092 175.739 177.584 0.411 0.000 1.071 104 A CA -0.539 51.674 52.037 0.292 0.000 0.685 104 A CB 1.658 20.722 19.000 0.107 0.000 1.285 104 A HN 0.641 nan 8.150 nan 0.000 0.405 105 L N 1.190 122.728 121.223 0.526 0.000 2.354 105 L HA 0.705 4.978 4.340 -0.112 0.000 0.269 105 L C -0.604 176.563 176.870 0.494 0.000 1.005 105 L CA -0.440 54.669 54.840 0.448 0.000 0.819 105 L CB 2.127 44.366 42.059 0.300 0.000 1.311 105 L HN 0.765 nan 8.230 nan 0.000 0.423 106 M N 3.375 123.225 119.600 0.416 0.000 2.151 106 M HA 0.362 4.774 4.480 -0.112 0.000 0.290 106 M C -0.819 175.540 176.300 0.097 0.000 0.965 106 M CA -0.482 54.980 55.300 0.270 0.000 0.930 106 M CB 2.296 34.994 32.600 0.163 0.000 1.560 106 M HN 0.368 nan 8.290 nan 0.000 0.438 107 K N 4.136 124.471 120.400 -0.109 0.000 2.234 107 K HA 0.568 4.820 4.320 -0.112 0.000 0.282 107 K C -1.191 175.214 176.600 -0.324 0.000 1.039 107 K CA -0.416 55.458 56.287 -0.688 0.000 0.928 107 K CB 0.918 32.920 32.500 -0.830 0.000 1.039 107 K HN 0.728 nan 8.250 nan 0.000 0.470 108 L N 5.122 126.149 121.223 -0.328 0.000 2.350 108 L HA 0.168 4.441 4.340 -0.112 0.000 0.275 108 L C 1.535 178.325 176.870 -0.134 0.000 1.099 108 L CA -0.359 54.386 54.840 -0.159 0.000 0.808 108 L CB 1.080 43.074 42.059 -0.108 0.000 1.149 108 L HN 0.772 nan 8.230 nan 0.000 0.442 109 K N 1.525 121.878 120.400 -0.079 0.000 2.074 109 K HA -0.098 4.155 4.320 -0.112 0.000 0.209 109 K C 0.126 176.691 176.600 -0.059 0.000 1.048 109 K CA 1.576 57.827 56.287 -0.059 0.000 0.926 109 K CB 0.108 32.585 32.500 -0.039 0.000 0.713 109 K HN 0.479 nan 8.250 nan 0.000 0.444 110 K N 0.439 120.805 120.400 -0.058 0.000 2.422 110 K HA 0.270 4.523 4.320 -0.112 0.000 0.251 110 K C -2.740 173.821 176.600 -0.065 0.000 0.933 110 K CA -2.085 54.169 56.287 -0.054 0.000 0.798 110 K CB 2.258 34.733 32.500 -0.041 0.000 1.238 110 K HN -0.107 nan 8.250 nan 0.000 0.428 111 P HA -0.041 nan 4.420 nan 0.000 0.267 111 P C -0.129 177.100 177.300 -0.118 0.000 1.209 111 P CA -0.190 62.850 63.100 -0.100 0.000 0.763 111 P CB 0.803 32.442 31.700 -0.102 0.000 0.816 112 V N 3.595 123.433 119.914 -0.126 0.000 2.881 112 V HA 0.423 4.476 4.120 -0.112 0.000 0.303 112 V C 0.193 176.144 176.094 -0.240 0.000 1.070 112 V CA -0.421 61.816 62.300 -0.105 0.000 1.074 112 V CB 0.870 32.689 31.823 -0.007 0.000 1.012 112 V HN 0.746 nan 8.190 nan 0.000 0.482 113 A N 6.207 128.944 122.820 -0.139 0.000 2.320 113 A HA 0.642 4.895 4.320 -0.112 0.000 0.287 113 A C -0.446 177.119 177.584 -0.033 0.000 1.181 113 A CA -0.398 51.548 52.037 -0.153 0.000 0.831 113 A CB -0.103 18.872 19.000 -0.041 0.000 1.102 113 A HN 0.676 nan 8.150 nan 0.000 0.513 114 F N 1.760 121.750 119.950 0.067 0.000 2.440 114 F HA 0.508 4.967 4.527 -0.113 0.000 0.323 114 F C 1.358 177.215 175.800 0.095 0.000 1.192 114 F CA 0.451 58.504 58.000 0.089 0.000 1.252 114 F CB 0.883 39.936 39.000 0.088 0.000 1.214 114 F HN 0.804 nan 8.300 nan 0.000 0.578 115 S N -0.836 115.059 115.700 0.324 0.000 2.714 115 S HA 0.273 4.675 4.470 -0.112 0.000 0.280 115 S C -0.081 174.547 174.600 0.047 0.000 1.200 115 S CA -0.728 57.575 58.200 0.171 0.000 0.900 115 S CB 0.814 64.126 63.200 0.185 0.000 1.235 115 S HN 0.303 nan 8.310 nan 0.000 0.512 116 D N 0.084 120.389 120.400 -0.158 0.000 2.264 116 D HA 0.107 4.679 4.640 -0.112 0.000 0.208 116 D C 0.839 176.782 176.300 -0.595 0.000 0.966 116 D CA 1.556 55.275 54.000 -0.469 0.000 0.864 116 D CB -0.284 40.060 40.800 -0.759 0.000 0.933 116 D HN 0.576 nan 8.370 nan 0.000 0.499 117 Y N -0.802 119.501 120.300 0.005 0.000 2.442 117 Y HA 0.372 4.854 4.550 -0.113 0.000 0.250 117 Y C 0.589 176.503 175.900 0.023 0.000 1.113 117 Y CA -0.230 57.861 58.100 -0.015 0.000 1.273 117 Y CB 0.735 39.191 38.460 -0.008 0.000 1.138 117 Y HN -0.186 nan 8.280 nan 0.000 0.522 118 I N 0.687 121.386 120.570 0.214 0.000 2.411 118 I HA 0.335 4.438 4.170 -0.112 0.000 0.284 118 I C -1.191 175.104 176.117 0.297 0.000 1.012 118 I CA -0.473 60.979 61.300 0.254 0.000 1.119 118 I CB 1.260 39.437 38.000 0.295 0.000 1.261 118 I HN 0.067 nan 8.210 nan 0.000 0.448 119 H N 7.299 126.421 119.070 0.087 0.000 3.029 119 H HA 0.416 4.905 4.556 -0.112 0.000 0.358 119 H C -2.869 172.523 175.328 0.107 0.000 1.129 119 H CA -1.204 54.803 56.048 -0.068 0.000 1.230 119 H CB 3.053 32.775 29.762 -0.067 0.000 1.827 119 H HN 0.217 nan 8.280 nan 0.000 0.530 120 P HA 0.065 nan 4.420 nan 0.000 0.275 120 P C -0.519 176.824 177.300 0.072 0.000 1.228 120 P CA -0.184 62.872 63.100 -0.072 0.000 0.786 120 P CB 1.752 33.299 31.700 -0.255 0.000 0.927 121 V N 3.320 123.183 119.914 -0.084 0.000 2.863 121 V HA 0.265 4.318 4.120 -0.112 0.000 0.307 121 V C -0.087 175.805 176.094 -0.337 0.000 1.061 121 V CA -0.419 61.525 62.300 -0.593 0.000 1.024 121 V CB 1.330 32.470 31.823 -1.138 0.000 1.049 121 V HN 0.697 nan 8.190 nan 0.000 0.471 122 C N 4.990 124.049 119.300 -0.402 0.000 2.398 122 C HA 0.526 4.919 4.460 -0.112 0.000 0.364 122 C C 0.133 175.089 174.990 -0.056 0.000 1.219 122 C CA -0.840 58.008 59.018 -0.284 0.000 2.312 122 C CB 0.310 27.649 27.740 -0.669 0.000 2.428 122 C HN 0.736 nan 8.230 nan 0.000 0.564 123 L N 4.564 125.847 121.223 0.100 0.000 2.325 123 L HA 0.404 4.677 4.340 -0.112 0.000 0.279 123 L C -1.825 175.275 176.870 0.384 0.000 1.054 123 L CA -1.393 53.571 54.840 0.206 0.000 0.804 123 L CB 1.260 43.395 42.059 0.128 0.000 1.200 123 L HN 0.462 nan 8.230 nan 0.000 0.436 124 P HA 0.053 nan 4.420 nan 0.000 0.269 124 P C -1.485 175.900 177.300 0.141 0.000 1.209 124 P CA -0.317 62.844 63.100 0.102 0.000 0.776 124 P CB 0.766 32.475 31.700 0.014 0.000 0.876 125 D N 1.153 121.494 120.400 -0.098 0.000 2.440 125 D HA 0.197 4.769 4.640 -0.112 0.000 0.258 125 D C 1.264 177.394 176.300 -0.282 0.000 1.092 125 D CA -0.976 53.028 54.000 0.008 0.000 1.016 125 D CB 0.753 41.538 40.800 -0.024 0.000 1.141 125 D HN 0.274 nan 8.370 nan 0.000 0.552 126 R N -0.247 120.156 120.500 -0.162 0.000 2.127 126 R HA -0.223 4.049 4.340 -0.112 0.000 0.238 126 R C 1.800 177.849 176.300 -0.418 0.000 1.134 126 R CA 1.911 57.745 56.100 -0.443 0.000 0.975 126 R CB -0.098 30.207 30.300 0.009 0.000 0.865 126 R HN 0.731 nan 8.270 nan 0.000 0.447 127 E N -0.049 119.988 120.200 -0.273 0.000 2.072 127 E HA -0.082 4.201 4.350 -0.112 0.000 0.191 127 E C -0.252 176.160 176.600 -0.313 0.000 0.985 127 E CA 1.211 57.468 56.400 -0.239 0.000 0.801 127 E CB -0.031 29.571 29.700 -0.164 0.000 0.750 127 E HN 0.119 nan 8.360 nan 0.000 0.452 128 T N 2.151 116.460 114.554 -0.408 0.000 2.793 128 T HA 0.134 4.416 4.350 -0.112 0.000 0.289 128 T C 0.669 175.107 174.700 -0.436 0.000 0.956 128 T CA 0.760 62.576 62.100 -0.473 0.000 1.177 128 T CB 0.417 68.812 68.868 -0.790 0.000 0.897 128 T HN 0.374 nan 8.240 nan 0.000 0.533 129 L N 1.204 122.271 121.223 -0.260 0.000 2.614 129 L HA -0.127 4.145 4.340 -0.112 0.000 0.457 129 L C 0.345 176.997 176.870 -0.363 0.000 0.720 129 L CA 0.152 54.868 54.840 -0.206 0.000 2.903 129 L CB -1.009 40.987 42.059 -0.104 0.000 0.873 129 L HN 0.433 nan 8.230 nan 0.000 0.686 130 L N 3.037 124.014 121.223 -0.410 0.000 2.437 130 L HA 0.271 4.544 4.340 -0.112 0.000 0.243 130 L C 0.487 177.080 176.870 -0.462 0.000 1.346 130 L CA 1.129 55.695 54.840 -0.456 0.000 1.233 130 L CB -0.171 41.624 42.059 -0.439 0.000 1.436 130 L HN 0.125 nan 8.230 nan 0.000 0.416 131 Q N 0.927 120.366 119.800 -0.601 0.000 2.377 131 Q HA 0.624 4.896 4.340 -0.112 0.000 0.271 131 Q C -0.198 175.619 176.000 -0.305 0.000 1.077 131 Q CA -0.729 54.728 55.803 -0.577 0.000 0.820 131 Q CB 2.112 30.179 28.738 -1.118 0.000 1.347 131 Q HN 0.366 nan 8.270 nan 0.000 0.444 132 A N 0.347 123.065 122.820 -0.170 0.000 2.488 132 A HA 0.483 4.736 4.320 -0.112 0.000 0.249 132 A C 1.149 178.759 177.584 0.044 0.000 1.083 132 A CA 1.152 53.146 52.037 -0.071 0.000 0.768 132 A CB -0.443 18.516 19.000 -0.067 0.000 1.017 132 A HN 0.996 nan 8.150 nan 0.000 0.496 133 G N 1.126 109.968 108.800 0.069 0.000 2.349 133 G HA2 -0.219 3.674 3.960 -0.112 0.000 0.213 133 G HA3 -0.219 3.674 3.960 -0.112 0.000 0.213 133 G C 0.121 175.124 174.900 0.172 0.000 1.044 133 G CA 0.101 45.273 45.100 0.122 0.000 0.633 133 G HN 0.754 nan 8.290 nan 0.000 0.506 134 Y N 2.790 123.055 120.300 -0.057 0.000 2.620 134 Y HA 0.457 4.940 4.550 -0.111 0.000 0.330 134 Y C 1.294 177.172 175.900 -0.037 0.000 1.186 134 Y CA 0.168 58.235 58.100 -0.055 0.000 1.467 134 Y CB 0.492 38.903 38.460 -0.082 0.000 1.262 134 Y HN 0.187 nan 8.280 nan 0.000 0.550 135 K N 2.010 122.445 120.400 0.057 0.000 2.110 135 K HA 0.665 4.917 4.320 -0.112 0.000 0.263 135 K C 0.317 176.896 176.600 -0.035 0.000 0.975 135 K CA -0.565 55.728 56.287 0.010 0.000 0.895 135 K CB 1.417 33.902 32.500 -0.026 0.000 1.060 135 K HN 0.847 nan 8.250 nan 0.000 0.448 136 G N 0.885 109.569 108.800 -0.192 0.000 2.714 136 G HA2 0.492 4.385 3.960 -0.112 0.000 0.292 136 G HA3 0.492 4.385 3.960 -0.112 0.000 0.292 136 G C -1.440 173.080 174.900 -0.633 0.000 1.308 136 G CA -0.711 44.012 45.100 -0.628 0.000 0.964 136 G HN 0.527 nan 8.290 nan 0.000 0.484 137 R N 0.037 120.196 120.500 -0.568 0.000 2.393 137 R HA 0.588 4.861 4.340 -0.112 0.000 0.315 137 R C -1.437 174.704 176.300 -0.266 0.000 0.952 137 R CA -0.408 55.525 56.100 -0.279 0.000 0.842 137 R CB 1.702 31.976 30.300 -0.044 0.000 1.163 137 R HN 0.284 nan 8.270 nan 0.000 0.450 138 V N 3.875 123.710 119.914 -0.132 0.000 2.435 138 V HA 0.488 4.540 4.120 -0.112 0.000 0.290 138 V C -0.100 176.002 176.094 0.014 0.000 1.030 138 V CA -0.567 61.755 62.300 0.036 0.000 0.881 138 V CB 1.672 33.612 31.823 0.194 0.000 0.983 138 V HN 0.987 nan 8.190 nan 0.000 0.445 139 T N 0.948 115.514 114.554 0.021 0.000 2.912 139 T HA 0.936 5.219 4.350 -0.112 0.000 0.299 139 T C -0.216 174.433 174.700 -0.084 0.000 1.052 139 T CA -0.244 61.811 62.100 -0.074 0.000 0.996 139 T CB 2.094 70.885 68.868 -0.129 0.000 1.070 139 T HN 1.301 nan 8.240 nan 0.000 0.465 140 G N 0.076 108.755 108.800 -0.202 0.000 2.441 140 G HA2 0.436 4.329 3.960 -0.112 0.000 0.294 140 G HA3 0.436 4.329 3.960 -0.112 0.000 0.294 140 G C -1.298 173.442 174.900 -0.266 0.000 1.393 140 G CA -0.796 44.207 45.100 -0.161 0.000 0.796 140 G HN 0.641 nan 8.290 nan 0.000 0.494 141 W N 1.126 122.418 121.300 -0.013 0.000 2.991 141 W HA 0.356 4.948 4.660 -0.113 0.000 0.391 141 W C 1.152 177.658 176.519 -0.022 0.000 1.054 141 W CA -0.072 57.257 57.345 -0.026 0.000 1.856 141 W CB 0.819 30.256 29.460 -0.038 0.000 1.132 141 W HN 0.813 nan 8.180 nan 0.000 0.601 142 G N 1.496 110.385 108.800 0.148 0.000 2.712 142 G HA2 -0.064 3.829 3.960 -0.112 0.000 0.258 142 G HA3 -0.064 3.829 3.960 -0.112 0.000 0.258 142 G C 0.288 175.235 174.900 0.079 0.000 1.241 142 G CA -0.357 44.802 45.100 0.098 0.000 0.923 142 G HN -0.077 nan 8.290 nan 0.000 0.548 143 N N -0.962 117.774 118.700 0.061 0.000 2.345 143 N HA -0.019 4.654 4.740 -0.112 0.000 0.243 143 N C 1.318 176.854 175.510 0.042 0.000 1.246 143 N CA -0.042 53.038 53.050 0.051 0.000 0.863 143 N CB 0.802 39.314 38.487 0.042 0.000 1.096 143 N HN 0.339 nan 8.380 nan 0.000 0.446 144 L N 0.405 121.651 121.223 0.038 0.000 2.558 144 L HA 0.086 4.359 4.340 -0.112 0.000 0.225 144 L C 0.492 177.378 176.870 0.027 0.000 1.128 144 L CA 0.551 55.409 54.840 0.030 0.000 0.868 144 L CB -0.298 41.778 42.059 0.028 0.000 1.006 144 L HN 0.605 nan 8.230 nan 0.000 0.454 145 K N -1.294 119.123 120.400 0.028 0.000 2.625 145 K HA 0.144 4.397 4.320 -0.112 0.000 0.284 145 K C -0.750 175.865 176.600 0.026 0.000 0.984 145 K CA -0.760 55.541 56.287 0.025 0.000 0.865 145 K CB 1.095 33.608 32.500 0.022 0.000 1.468 145 K HN -0.211 nan 8.250 nan 0.000 0.407 146 E N 1.470 121.684 120.200 0.023 0.000 2.773 146 E HA 0.037 4.319 4.350 -0.112 0.000 0.302 146 E C -0.948 175.665 176.600 0.022 0.000 1.574 146 E CA 0.246 56.660 56.400 0.024 0.000 1.775 146 E CB 0.212 29.925 29.700 0.022 0.000 1.413 146 E HN 0.511 nan 8.360 nan 0.000 0.471 150 G N 1.455 110.274 108.800 0.032 0.000 2.184 150 G HA2 -0.215 3.678 3.960 -0.112 0.000 0.206 150 G HA3 -0.215 3.678 3.960 -0.112 0.000 0.206 150 G C -0.355 174.571 174.900 0.042 0.000 0.995 150 G CA 0.495 45.614 45.100 0.033 0.000 0.651 150 G HN 0.239 nan 8.290 nan 0.000 0.511 151 Q N 1.700 121.530 119.800 0.049 0.000 2.333 151 Q HA 0.608 4.881 4.340 -0.112 0.000 0.265 151 Q C -2.067 173.983 176.000 0.083 0.000 0.989 151 Q CA -2.150 53.694 55.803 0.068 0.000 0.842 151 Q CB 2.263 31.039 28.738 0.064 0.000 1.262 151 Q HN 0.283 nan 8.270 nan 0.000 0.451 152 P HA 0.001 nan 4.420 nan 0.000 0.271 152 P C -0.381 177.020 177.300 0.168 0.000 1.233 152 P CA 0.065 63.235 63.100 0.116 0.000 0.789 152 P CB 1.170 32.927 31.700 0.096 0.000 0.951 153 S N -0.734 115.047 115.700 0.135 0.000 2.506 153 S HA 0.168 4.571 4.470 -0.112 0.000 0.219 153 S C 0.697 175.411 174.600 0.189 0.000 1.031 153 S CA -0.072 58.208 58.200 0.133 0.000 0.911 153 S CB -0.035 63.212 63.200 0.078 0.000 0.812 153 S HN 0.270 nan 8.310 nan 0.000 0.497 154 V N 2.518 122.513 119.914 0.135 0.000 2.769 154 V HA 0.487 4.540 4.120 -0.112 0.000 0.312 154 V C -0.362 175.640 176.094 -0.154 0.000 1.061 154 V CA -1.161 61.138 62.300 -0.002 0.000 0.931 154 V CB 1.783 33.516 31.823 -0.150 0.000 1.010 154 V HN 0.476 nan 8.190 nan 0.000 0.433 155 L N 4.462 125.413 121.223 -0.453 0.000 2.640 155 L HA 0.081 4.354 4.340 -0.112 0.000 0.280 155 L C 0.267 176.790 176.870 -0.578 0.000 1.229 155 L CA 1.030 55.225 54.840 -1.075 0.000 0.919 155 L CB 0.100 41.521 42.059 -1.063 0.000 1.168 155 L HN 0.631 nan 8.230 nan 0.000 0.496 156 Q N 3.842 123.331 119.800 -0.518 0.000 2.214 156 Q HA 0.589 4.862 4.340 -0.112 0.000 0.251 156 Q C -0.939 174.927 176.000 -0.224 0.000 0.936 156 Q CA -0.403 55.240 55.803 -0.266 0.000 0.894 156 Q CB 2.196 30.831 28.738 -0.172 0.000 1.252 156 Q HN 0.595 nan 8.270 nan 0.000 0.448 157 V N 1.307 121.140 119.914 -0.134 0.000 2.888 157 V HA 0.749 4.801 4.120 -0.112 0.000 0.309 157 V C -1.638 174.429 176.094 -0.045 0.000 1.114 157 V CA -0.627 61.613 62.300 -0.100 0.000 0.940 157 V CB 2.337 34.093 31.823 -0.111 0.000 1.021 157 V HN 0.523 nan 8.190 nan 0.000 0.426 158 V N 6.044 125.943 119.914 -0.026 0.000 2.932 158 V HA 0.675 4.727 4.120 -0.112 0.000 0.307 158 V C -1.397 174.694 176.094 -0.004 0.000 1.147 158 V CA -0.656 61.651 62.300 0.011 0.000 0.951 158 V CB 2.716 34.563 31.823 0.039 0.000 1.031 158 V HN 0.987 nan 8.190 nan 0.000 0.426 159 N N 5.753 124.465 118.700 0.020 0.000 2.408 159 N HA 0.677 5.350 4.740 -0.112 0.000 0.280 159 N C -1.162 174.320 175.510 -0.048 0.000 1.002 159 N CA -0.180 52.857 53.050 -0.021 0.000 0.907 159 N CB 1.932 40.432 38.487 0.020 0.000 1.161 159 N HN 0.582 nan 8.380 nan 0.000 0.488 160 L N 2.720 123.863 121.223 -0.133 0.000 2.370 160 L HA 0.610 4.882 4.340 -0.112 0.000 0.266 160 L C -2.329 174.443 176.870 -0.164 0.000 1.002 160 L CA -1.920 52.781 54.840 -0.232 0.000 0.818 160 L CB 2.974 44.990 42.059 -0.072 0.000 1.325 160 L HN 0.260 nan 8.230 nan 0.000 0.418 161 P HA 0.310 nan 4.420 nan 0.000 0.288 161 P C -0.581 176.698 177.300 -0.035 0.000 1.267 161 P CA -0.400 62.637 63.100 -0.105 0.000 0.815 161 P CB 1.456 33.077 31.700 -0.131 0.000 0.989 162 I N 1.963 122.544 120.570 0.018 0.000 2.696 162 I HA 0.112 4.215 4.170 -0.112 0.000 0.284 162 I C 0.602 176.665 176.117 -0.090 0.000 1.129 162 I CA -0.206 61.067 61.300 -0.045 0.000 1.410 162 I CB 0.668 38.593 38.000 -0.125 0.000 1.399 162 I HN 0.061 nan 8.210 nan 0.000 0.579 163 V N 4.647 124.473 119.914 -0.147 0.000 2.667 163 V HA 0.197 4.250 4.120 -0.112 0.000 0.308 163 V C -0.317 175.671 176.094 -0.177 0.000 1.048 163 V CA -0.905 61.264 62.300 -0.219 0.000 0.928 163 V CB 1.883 33.425 31.823 -0.468 0.000 1.004 163 V HN 0.652 nan 8.190 nan 0.000 0.444 164 E N 2.014 122.124 120.200 -0.151 0.000 2.452 164 E HA 0.059 4.342 4.350 -0.112 0.000 0.261 164 E C 1.040 177.585 176.600 -0.091 0.000 0.987 164 E CA 0.153 56.493 56.400 -0.100 0.000 0.926 164 E CB 0.290 29.946 29.700 -0.073 0.000 0.934 164 E HN 0.508 nan 8.360 nan 0.000 0.452 165 R N 4.164 124.640 120.500 -0.041 0.000 2.113 165 R HA -0.166 4.107 4.340 -0.112 0.000 0.244 165 R C -0.823 175.484 176.300 0.012 0.000 1.142 165 R CA 1.726 57.829 56.100 0.005 0.000 0.953 165 R CB -0.889 29.430 30.300 0.030 0.000 0.860 165 R HN 0.471 nan 8.270 nan 0.000 0.438 166 P HA -0.147 nan 4.420 nan 0.000 0.215 166 P C 1.198 178.505 177.300 0.011 0.000 1.153 166 P CA 1.204 64.311 63.100 0.013 0.000 0.853 166 P CB 0.065 31.768 31.700 0.005 0.000 0.788 167 V N -0.820 119.072 119.914 -0.037 0.000 2.358 167 V HA -0.269 3.784 4.120 -0.112 0.000 0.246 167 V C 2.506 178.572 176.094 -0.046 0.000 1.047 167 V CA 1.895 64.160 62.300 -0.058 0.000 1.035 167 V CB -1.476 30.244 31.823 -0.171 0.000 0.658 167 V HN 0.215 nan 8.190 nan 0.000 0.452 168 c N -0.155 118.393 118.600 -0.088 0.000 2.442 168 c HA -0.192 4.310 4.570 -0.112 0.000 0.279 168 c C 2.773 177.011 174.090 0.246 0.000 1.237 168 c CA 1.433 57.787 56.329 0.042 0.000 1.722 168 c CB -0.982 41.563 42.510 0.057 0.000 2.056 168 c HN 0.590 nan 8.230 nan 0.000 0.469 169 K N 0.721 121.231 120.400 0.183 0.000 2.059 169 K HA -0.228 4.025 4.320 -0.112 0.000 0.212 169 K C 1.272 177.961 176.600 0.149 0.000 1.050 169 K CA 2.143 58.529 56.287 0.166 0.000 0.927 169 K CB -0.290 32.274 32.500 0.107 0.000 0.714 169 K HN 0.494 nan 8.250 nan 0.000 0.447 170 D N -0.309 120.166 120.400 0.126 0.000 2.355 170 D HA -0.059 4.513 4.640 -0.112 0.000 0.218 170 D C 1.635 178.027 176.300 0.153 0.000 1.004 170 D CA 0.838 54.908 54.000 0.116 0.000 0.880 170 D CB 0.296 41.148 40.800 0.088 0.000 0.911 170 D HN 0.324 nan 8.370 nan 0.000 0.528 171 S N -0.933 114.898 115.700 0.219 0.000 2.527 171 S HA 0.002 4.405 4.470 -0.112 0.000 0.222 171 S C 0.922 175.670 174.600 0.247 0.000 0.985 171 S CA 0.132 58.496 58.200 0.273 0.000 0.921 171 S CB 0.360 63.827 63.200 0.445 0.000 0.772 171 S HN 0.082 nan 8.310 nan 0.000 0.529 172 T N 0.023 114.714 114.554 0.229 0.000 2.868 172 T HA 0.435 4.718 4.350 -0.112 0.000 0.306 172 T C 0.118 174.893 174.700 0.125 0.000 1.224 172 T CA -0.873 61.343 62.100 0.193 0.000 1.012 172 T CB 1.424 70.449 68.868 0.262 0.000 1.221 172 T HN 0.124 nan 8.240 nan 0.000 0.499 173 R N 1.777 122.329 120.500 0.086 0.000 2.240 173 R HA 0.253 4.525 4.340 -0.112 0.000 0.203 173 R C 0.672 176.980 176.300 0.013 0.000 1.011 173 R CA 0.267 56.393 56.100 0.043 0.000 1.007 173 R CB -0.163 30.154 30.300 0.027 0.000 0.911 173 R HN 0.547 nan 8.270 nan 0.000 0.468 174 I N 2.851 123.428 120.570 0.012 0.000 2.533 174 I HA -0.013 4.090 4.170 -0.112 0.000 0.284 174 I C 1.017 177.101 176.117 -0.056 0.000 1.109 174 I CA -0.136 61.120 61.300 -0.074 0.000 1.412 174 I CB 0.396 38.294 38.000 -0.171 0.000 1.396 174 I HN -0.072 nan 8.210 nan 0.000 0.543 175 R N 8.190 128.639 120.500 -0.084 0.000 2.449 175 R HA 0.227 4.500 4.340 -0.112 0.000 0.296 175 R C -0.528 175.739 176.300 -0.055 0.000 1.047 175 R CA -0.054 56.015 56.100 -0.051 0.000 1.018 175 R CB 0.295 30.558 30.300 -0.062 0.000 0.962 175 R HN 0.664 nan 8.270 nan 0.000 0.428 176 I N 0.559 121.136 120.570 0.012 0.000 2.707 176 I HA 0.552 4.655 4.170 -0.112 0.000 0.309 176 I C 0.164 176.321 176.117 0.067 0.000 1.001 176 I CA -0.807 60.527 61.300 0.056 0.000 1.129 176 I CB 2.131 40.216 38.000 0.142 0.000 1.308 176 I HN 0.568 nan 8.210 nan 0.000 0.466 177 T N -1.280 113.328 114.554 0.090 0.000 2.905 177 T HA 0.352 4.634 4.350 -0.112 0.000 0.283 177 T C 0.313 175.078 174.700 0.109 0.000 1.031 177 T CA -0.632 61.510 62.100 0.070 0.000 1.002 177 T CB 1.624 70.513 68.868 0.035 0.000 1.200 177 T HN 0.621 nan 8.240 nan 0.000 0.560 178 D N 0.454 120.899 120.400 0.075 0.000 2.363 178 D HA 0.020 4.593 4.640 -0.112 0.000 0.226 178 D C 0.748 177.105 176.300 0.095 0.000 1.020 178 D CA 0.287 54.339 54.000 0.086 0.000 0.892 178 D CB -0.033 40.786 40.800 0.032 0.000 0.900 178 D HN 0.413 nan 8.370 nan 0.000 0.531 179 N N 0.474 119.232 118.700 0.097 0.000 2.322 179 N HA 0.073 4.746 4.740 -0.112 0.000 0.194 179 N C 0.324 175.978 175.510 0.240 0.000 1.126 179 N CA 0.211 53.329 53.050 0.112 0.000 0.845 179 N CB 0.501 39.007 38.487 0.032 0.000 0.976 179 N HN 0.372 nan 8.380 nan 0.000 0.475 180 M N -0.465 119.302 119.600 0.279 0.000 2.501 180 M HA 0.553 4.965 4.480 -0.112 0.000 0.293 180 M C -1.220 175.281 176.300 0.336 0.000 1.192 180 M CA -1.202 54.267 55.300 0.281 0.000 0.886 180 M CB 2.326 35.108 32.600 0.303 0.000 1.710 180 M HN -0.130 nan 8.290 nan 0.000 0.457 181 F N 0.369 120.410 119.950 0.151 0.000 2.603 181 F HA 0.935 5.395 4.527 -0.112 0.000 0.317 181 F C -0.756 174.986 175.800 -0.097 0.000 1.066 181 F CA -1.264 56.736 58.000 0.002 0.000 0.941 181 F CB 0.964 39.870 39.000 -0.157 0.000 1.291 181 F HN 1.013 nan 8.300 nan 0.000 0.472 182 c N 1.892 120.435 118.600 -0.094 0.000 2.486 182 c HA 1.029 5.531 4.570 -0.112 0.000 0.348 182 c C -0.361 173.619 174.090 -0.183 0.000 1.203 182 c CA -0.019 56.042 56.329 -0.445 0.000 1.911 182 c CB 0.687 42.555 42.510 -1.069 0.000 2.340 182 c HN 1.519 nan 8.230 nan 0.000 0.511 183 A N 0.997 123.745 122.820 -0.120 0.000 2.574 183 A HA 0.711 4.964 4.320 -0.112 0.000 0.297 183 A C -1.527 176.120 177.584 0.105 0.000 1.062 183 A CA -0.474 51.549 52.037 -0.023 0.000 0.686 183 A CB 0.554 19.524 19.000 -0.049 0.000 1.285 183 A HN 0.889 nan 8.150 nan 0.000 0.403 184 Y N 1.220 121.626 120.300 0.176 0.000 2.397 184 Y HA 0.229 4.712 4.550 -0.111 0.000 0.335 184 Y C 1.583 177.603 175.900 0.199 0.000 1.213 184 Y CA 0.280 58.472 58.100 0.154 0.000 1.391 184 Y CB 0.930 39.438 38.460 0.079 0.000 1.293 184 Y HN 0.744 nan 8.280 nan 0.000 0.557 185 K N 1.399 122.031 120.400 0.387 0.000 2.418 185 K HA -0.012 4.241 4.320 -0.112 0.000 0.195 185 K C 0.172 176.866 176.600 0.157 0.000 1.035 185 K CA 0.208 56.679 56.287 0.308 0.000 1.003 185 K CB -0.012 32.645 32.500 0.262 0.000 0.793 185 K HN 0.636 nan 8.250 nan 0.000 0.494 186 K N 0.645 120.811 120.400 -0.391 0.000 2.476 186 K HA -0.268 3.985 4.320 -0.112 0.000 0.397 186 K C -0.041 176.394 176.600 -0.276 0.000 1.525 186 K CA 1.211 57.182 56.287 -0.528 0.000 1.189 186 K CB -0.072 31.703 32.500 -1.210 0.000 1.243 186 K HN 0.194 nan 8.250 nan 0.000 0.851 187 R N -1.048 119.434 120.500 -0.030 0.000 2.962 187 R HA 0.739 5.012 4.340 -0.112 0.000 0.256 187 R C -0.615 175.845 176.300 0.266 0.000 1.199 187 R CA -0.714 55.492 56.100 0.176 0.000 1.012 187 R CB 2.149 32.489 30.300 0.067 0.000 1.289 187 R HN 0.879 nan 8.270 nan 0.000 0.462 188 G N 0.777 109.681 108.800 0.174 0.000 2.379 188 G HA2 0.286 4.179 3.960 -0.112 0.000 0.609 188 G HA3 0.286 4.179 3.960 -0.112 0.000 0.609 188 G C -2.008 172.957 174.900 0.109 0.000 1.484 188 G CA -0.484 44.699 45.100 0.138 0.000 0.921 188 G HN 0.602 nan 8.290 nan 0.000 0.658 189 D N -0.895 119.556 120.400 0.085 0.000 2.807 189 D HA 0.711 5.283 4.640 -0.112 0.000 0.279 189 D C 0.093 176.438 176.300 0.075 0.000 1.247 189 D CA 0.661 54.711 54.000 0.082 0.000 0.749 189 D CB 1.311 42.139 40.800 0.047 0.000 1.264 189 D HN 1.354 nan 8.370 nan 0.000 0.421 190 A N 0.189 123.054 122.820 0.076 0.000 2.286 190 A HA 0.707 4.960 4.320 -0.112 0.000 0.286 190 A C -0.109 177.496 177.584 0.035 0.000 1.097 190 A CA -0.286 51.786 52.037 0.059 0.000 0.821 190 A CB 0.850 19.883 19.000 0.054 0.000 1.076 190 A HN 0.611 nan 8.150 nan 0.000 0.490 191 c N -0.241 118.383 118.600 0.040 0.000 3.213 191 c HA 0.630 5.132 4.570 -0.112 0.000 0.319 191 c C -0.459 173.661 174.090 0.050 0.000 1.386 191 c CA -0.521 55.831 56.329 0.040 0.000 1.494 191 c CB 1.192 43.725 42.510 0.038 0.000 1.905 191 c HN 0.975 nan 8.230 nan 0.000 0.456 192 E N 0.763 120.994 120.200 0.051 0.000 2.729 192 E HA 0.380 4.662 4.350 -0.112 0.000 0.246 192 E C 0.880 177.515 176.600 0.057 0.000 0.984 192 E CA 1.870 58.305 56.400 0.059 0.000 0.951 192 E CB -0.207 29.523 29.700 0.051 0.000 0.914 192 E HN 1.138 nan 8.360 nan 0.000 0.509 193 G N 3.464 112.302 108.800 0.064 0.000 2.336 193 G HA2 -0.197 3.695 3.960 -0.112 0.000 0.194 193 G HA3 -0.197 3.695 3.960 -0.112 0.000 0.194 193 G C 0.690 175.633 174.900 0.072 0.000 0.999 193 G CA 0.045 45.178 45.100 0.055 0.000 0.669 193 G HN 0.520 nan 8.290 nan 0.000 0.482 194 D N 1.055 121.501 120.400 0.078 0.000 2.366 194 D HA 0.197 4.770 4.640 -0.112 0.000 0.205 194 D C 1.224 177.580 176.300 0.093 0.000 1.022 194 D CA 0.562 54.612 54.000 0.084 0.000 0.868 194 D CB 0.289 41.132 40.800 0.072 0.000 0.953 194 D HN 0.313 nan 8.370 nan 0.000 0.514 195 S N -0.304 115.458 115.700 0.102 0.000 2.561 195 S HA 0.244 4.647 4.470 -0.112 0.000 0.294 195 S C 1.570 176.220 174.600 0.083 0.000 1.294 195 S CA 0.923 59.206 58.200 0.138 0.000 1.055 195 S CB 0.852 64.216 63.200 0.274 0.000 0.819 195 S HN 0.492 nan 8.310 nan 0.000 0.503 196 G N 2.000 110.852 108.800 0.086 0.000 2.253 196 G HA2 -0.205 3.688 3.960 -0.112 0.000 0.251 196 G HA3 -0.205 3.688 3.960 -0.112 0.000 0.251 196 G C 0.456 175.429 174.900 0.121 0.000 0.998 196 G CA 0.044 45.181 45.100 0.062 0.000 0.621 196 G HN 1.154 nan 8.290 nan 0.000 0.524 197 G N 0.900 109.783 108.800 0.139 0.000 2.634 197 G HA2 0.563 4.456 3.960 -0.112 0.000 0.255 197 G HA3 0.563 4.456 3.960 -0.112 0.000 0.255 197 G C -1.913 173.120 174.900 0.222 0.000 1.205 197 G CA -0.093 45.110 45.100 0.172 0.000 0.884 197 G HN 0.405 nan 8.290 nan 0.000 0.549 198 P HA 0.331 nan 4.420 nan 0.000 0.290 198 P C -1.488 176.011 177.300 0.332 0.000 1.275 198 P CA -0.612 62.656 63.100 0.279 0.000 0.841 198 P CB 1.671 33.512 31.700 0.235 0.000 1.042 199 F N 4.339 124.416 119.950 0.211 0.000 2.347 199 F HA 0.391 4.853 4.527 -0.110 0.000 0.366 199 F C -0.580 175.314 175.800 0.157 0.000 1.107 199 F CA -0.687 57.412 58.000 0.165 0.000 1.058 199 F CB 0.648 39.708 39.000 0.099 0.000 1.236 199 F HN 0.164 nan 8.300 nan 0.000 0.456 200 V N 4.093 124.013 119.914 0.009 0.000 2.994 200 V HA 0.723 4.775 4.120 -0.112 0.000 0.318 200 V C -0.599 175.569 176.094 0.123 0.000 1.085 200 V CA -0.944 61.450 62.300 0.157 0.000 0.998 200 V CB 2.095 34.069 31.823 0.251 0.000 1.063 200 V HN 0.812 nan 8.190 nan 0.000 0.447 201 M N 1.859 121.608 119.600 0.249 0.000 2.484 201 M HA 0.514 4.927 4.480 -0.112 0.000 0.289 201 M C -1.058 175.208 176.300 -0.057 0.000 1.206 201 M CA -0.542 54.822 55.300 0.107 0.000 0.892 201 M CB 2.828 35.470 32.600 0.069 0.000 1.712 201 M HN 0.808 nan 8.290 nan 0.000 0.462 202 K N 1.190 121.310 120.400 -0.467 0.000 2.263 202 K HA 0.410 4.662 4.320 -0.112 0.000 0.272 202 K C 0.154 176.526 176.600 -0.379 0.000 1.033 202 K CA -0.154 55.615 56.287 -0.863 0.000 0.884 202 K CB 1.653 33.198 32.500 -1.592 0.000 1.107 202 K HN 0.738 nan 8.250 nan 0.000 0.460 203 S N 3.823 119.419 115.700 -0.174 0.000 2.159 203 S HA -0.182 4.220 4.470 -0.112 0.000 0.163 203 S C 0.791 175.320 174.600 -0.118 0.000 1.394 203 S CA 1.386 59.546 58.200 -0.067 0.000 2.434 203 S CB -0.431 62.834 63.200 0.107 0.000 0.341 203 S HN 1.043 nan 8.310 nan 0.000 0.348 204 N N 0.787 119.485 118.700 -0.004 0.000 2.231 204 N HA -0.346 4.327 4.740 -0.112 0.000 0.232 204 N C -0.420 175.079 175.510 -0.017 0.000 1.357 204 N CA 0.999 54.054 53.050 0.007 0.000 0.795 204 N CB -1.615 36.903 38.487 0.050 0.000 1.266 204 N HN 0.597 nan 8.380 nan 0.000 0.616 205 N N -0.863 117.802 118.700 -0.058 0.000 2.710 205 N HA -0.192 4.480 4.740 -0.112 0.000 0.249 205 N C -0.750 174.675 175.510 -0.143 0.000 1.059 205 N CA 1.317 54.295 53.050 -0.121 0.000 0.720 205 N CB -0.824 37.616 38.487 -0.079 0.000 0.983 205 N HN 0.650 nan 8.380 nan 0.000 0.544 206 R N -1.072 119.346 120.500 -0.136 0.000 2.668 206 R HA 0.392 4.665 4.340 -0.112 0.000 0.279 206 R C -0.290 175.819 176.300 -0.318 0.000 0.976 206 R CA -0.570 55.419 56.100 -0.185 0.000 0.978 206 R CB 0.815 30.958 30.300 -0.262 0.000 1.133 206 R HN 0.067 nan 8.270 nan 0.000 0.484 207 W N 1.833 122.990 121.300 -0.239 0.000 2.351 207 W HA 0.274 4.866 4.660 -0.113 0.000 0.311 207 W C -0.603 175.609 176.519 -0.511 0.000 1.168 207 W CA 0.065 57.265 57.345 -0.242 0.000 1.200 207 W CB 0.603 29.960 29.460 -0.171 0.000 1.221 207 W HN 0.386 nan 8.180 nan 0.000 0.519 208 Y N 1.625 121.934 120.300 0.014 0.000 2.376 208 Y HA 0.204 4.687 4.550 -0.113 0.000 0.340 208 Y C 0.178 176.081 175.900 0.006 0.000 0.965 208 Y CA -1.311 56.769 58.100 -0.034 0.000 1.078 208 Y CB 1.766 40.207 38.460 -0.032 0.000 1.193 208 Y HN 0.316 nan 8.280 nan 0.000 0.452 209 Q N 3.678 123.551 119.800 0.120 0.000 2.337 209 Q HA 0.202 4.474 4.340 -0.112 0.000 0.255 209 Q C -0.024 176.122 176.000 0.243 0.000 0.997 209 Q CA -0.331 55.563 55.803 0.151 0.000 0.925 209 Q CB 0.645 29.425 28.738 0.069 0.000 1.212 209 Q HN 0.755 nan 8.270 nan 0.000 0.436 210 M N 2.177 121.964 119.600 0.312 0.000 2.534 210 M HA 0.290 4.703 4.480 -0.112 0.000 0.263 210 M C 0.712 177.227 176.300 0.358 0.000 1.152 210 M CA 0.510 55.960 55.300 0.250 0.000 1.145 210 M CB 0.163 32.841 32.600 0.130 0.000 1.333 210 M HN 0.585 nan 8.290 nan 0.000 0.477 211 G N 0.274 109.359 108.800 0.474 0.000 2.733 211 G HA2 0.773 4.665 3.960 -0.112 0.000 0.288 211 G HA3 0.773 4.665 3.960 -0.112 0.000 0.288 211 G C -1.368 173.752 174.900 0.366 0.000 1.373 211 G CA -0.552 44.785 45.100 0.396 0.000 0.895 211 G HN 0.136 nan 8.290 nan 0.000 0.479 212 I N 0.597 121.342 120.570 0.292 0.000 2.478 212 I HA 0.223 4.326 4.170 -0.112 0.000 0.287 212 I C -0.147 176.080 176.117 0.184 0.000 1.042 212 I CA -0.951 60.500 61.300 0.251 0.000 1.067 212 I CB 2.346 40.459 38.000 0.187 0.000 1.233 212 I HN 0.131 nan 8.210 nan 0.000 0.431 213 V N 5.034 125.048 119.914 0.167 0.000 2.557 213 V HA -0.045 4.008 4.120 -0.112 0.000 0.301 213 V C 0.896 176.969 176.094 -0.034 0.000 1.026 213 V CA 0.866 63.099 62.300 -0.110 0.000 1.137 213 V CB 0.960 32.788 31.823 0.008 0.000 0.917 213 V HN 0.979 nan 8.190 nan 0.000 0.484 214 S N 5.046 120.645 115.700 -0.168 0.000 3.142 214 S HA 0.340 4.743 4.470 -0.112 0.000 0.223 214 S C -0.055 174.631 174.600 0.145 0.000 0.939 214 S CA 0.050 58.328 58.200 0.130 0.000 0.826 214 S CB 0.523 63.842 63.200 0.198 0.000 0.823 214 S HN 0.876 nan 8.310 nan 0.000 0.612 215 W N -0.023 121.195 121.300 -0.135 0.000 2.959 215 W HA 0.666 5.265 4.660 -0.101 0.000 0.358 215 W C -0.531 175.989 176.519 0.002 0.000 1.228 215 W CA -0.570 56.705 57.345 -0.116 0.000 1.183 215 W CB 0.358 29.722 29.460 -0.159 0.000 1.467 215 W HN 0.565 nan 8.180 nan 0.000 0.578 216 G N 0.263 109.192 108.800 0.216 0.000 2.523 216 G HA2 0.470 4.363 3.960 -0.112 0.000 0.291 216 G HA3 0.470 4.363 3.960 -0.112 0.000 0.291 216 G C -2.011 173.041 174.900 0.254 0.000 1.450 216 G CA -0.858 44.302 45.100 0.099 0.000 0.790 216 G HN 0.489 nan 8.290 nan 0.000 0.496 220 c N 1.056 119.669 118.600 0.022 0.000 2.814 220 c HA 0.781 5.284 4.570 -0.112 0.000 0.242 220 c C 0.312 174.407 174.090 0.008 0.000 1.704 220 c CA -0.493 55.846 56.329 0.017 0.000 1.608 220 c CB -1.755 40.769 42.510 0.024 0.000 2.939 220 c HN 0.545 nan 8.230 nan 0.000 0.512 221 R N 0.130 120.602 120.500 -0.046 0.000 3.197 221 R HA 0.113 4.386 4.340 -0.112 0.000 0.261 221 R C -2.159 174.084 176.300 -0.095 0.000 1.015 221 R CA -0.621 55.450 56.100 -0.048 0.000 0.949 221 R CB 0.827 31.108 30.300 -0.032 0.000 1.256 221 R HN 0.228 nan 8.270 nan 0.000 0.514 222 D N 0.206 120.564 120.400 -0.069 0.000 2.424 222 D HA 0.347 4.920 4.640 -0.112 0.000 0.244 222 D C 1.358 177.590 176.300 -0.113 0.000 1.134 222 D CA 1.936 55.885 54.000 -0.085 0.000 0.881 222 D CB 0.723 41.501 40.800 -0.035 0.000 1.191 222 D HN 0.746 nan 8.370 nan 0.000 0.445 223 G N 1.280 109.969 108.800 -0.185 0.000 2.253 223 G HA2 -0.256 3.636 3.960 -0.112 0.000 0.251 223 G HA3 -0.256 3.636 3.960 -0.112 0.000 0.251 223 G C 0.261 175.002 174.900 -0.265 0.000 0.998 223 G CA 0.018 45.032 45.100 -0.143 0.000 0.621 223 G HN 0.402 nan 8.290 nan 0.000 0.524 224 K N -0.113 120.056 120.400 -0.385 0.000 2.166 224 K HA 0.774 5.027 4.320 -0.112 0.000 0.245 224 K C -0.803 175.383 176.600 -0.690 0.000 0.967 224 K CA -0.595 55.506 56.287 -0.310 0.000 0.863 224 K CB 1.461 33.903 32.500 -0.096 0.000 1.107 224 K HN 0.279 nan 8.250 nan 0.000 0.436 225 Y N -1.468 118.790 120.300 -0.070 0.000 2.576 225 Y HA 0.449 4.931 4.550 -0.113 0.000 0.346 225 Y C 0.784 176.471 175.900 -0.356 0.000 1.018 225 Y CA -1.140 56.831 58.100 -0.215 0.000 1.050 225 Y CB 1.948 40.207 38.460 -0.336 0.000 1.280 225 Y HN 0.689 nan 8.280 nan 0.000 0.474 226 G N 0.908 109.610 108.800 -0.164 0.000 2.395 226 G HA2 0.494 4.387 3.960 -0.112 0.000 0.283 226 G HA3 0.494 4.387 3.960 -0.112 0.000 0.283 226 G C -1.487 173.042 174.900 -0.618 0.000 1.178 226 G CA -0.202 44.715 45.100 -0.303 0.000 0.837 226 G HN 0.322 nan 8.290 nan 0.000 0.518 227 F N 0.219 119.678 119.950 -0.819 0.000 2.450 227 F HA 0.573 5.036 4.527 -0.106 0.000 0.332 227 F C -0.461 174.801 175.800 -0.897 0.000 1.093 227 F CA -0.405 57.104 58.000 -0.818 0.000 1.003 227 F CB 2.042 40.253 39.000 -1.314 0.000 1.151 227 F HN 0.307 nan 8.300 nan 0.000 0.474 228 Y N -0.287 119.658 120.300 -0.591 0.000 2.462 228 Y HA 0.390 4.873 4.550 -0.112 0.000 0.346 228 Y C 0.101 175.722 175.900 -0.465 0.000 0.976 228 Y CA -1.592 56.112 58.100 -0.659 0.000 1.044 228 Y CB 1.561 39.243 38.460 -1.297 0.000 1.230 228 Y HN 0.398 nan 8.280 nan 0.000 0.455 229 T N 2.875 117.417 114.554 -0.020 0.000 2.817 229 T HA -0.044 4.239 4.350 -0.112 0.000 0.295 229 T C -0.109 174.714 174.700 0.205 0.000 0.958 229 T CA -0.038 62.132 62.100 0.116 0.000 1.157 229 T CB -0.314 68.642 68.868 0.147 0.000 0.898 229 T HN 0.453 nan 8.240 nan 0.000 0.536 230 H N 4.705 123.899 119.070 0.207 0.000 3.289 230 H HA 0.095 4.585 4.556 -0.112 0.000 0.248 230 H C 1.018 176.502 175.328 0.259 0.000 1.175 230 H CA -0.487 55.772 56.048 0.351 0.000 1.496 230 H CB -0.087 29.853 29.762 0.298 0.000 1.571 230 H HN 0.392 nan 8.280 nan 0.000 0.495 231 V N 6.238 126.417 119.914 0.443 0.000 2.343 231 V HA -0.276 3.776 4.120 -0.112 0.000 0.247 231 V C 2.196 178.517 176.094 0.378 0.000 1.051 231 V CA 1.780 64.294 62.300 0.357 0.000 1.036 231 V CB -0.892 31.110 31.823 0.298 0.000 0.654 231 V HN 0.589 nan 8.190 nan 0.000 0.451 232 F N 1.396 121.556 119.950 0.351 0.000 2.102 232 F HA -0.163 4.298 4.527 -0.110 0.000 0.298 232 F C 2.590 178.481 175.800 0.151 0.000 1.105 232 F CA 1.724 59.865 58.000 0.235 0.000 1.239 232 F CB -0.402 38.738 39.000 0.233 0.000 0.991 232 F HN -0.045 nan 8.300 nan 0.000 0.474 233 R N 0.104 120.612 120.500 0.012 0.000 2.139 233 R HA -0.145 4.127 4.340 -0.112 0.000 0.243 233 R C 1.700 177.903 176.300 -0.162 0.000 1.145 233 R CA 1.641 57.584 56.100 -0.262 0.000 0.976 233 R CB -0.528 29.547 30.300 -0.375 0.000 0.866 233 R HN 0.377 nan 8.270 nan 0.000 0.449 234 L N 0.009 121.224 121.223 -0.014 0.000 2.700 234 L HA 0.142 4.415 4.340 -0.112 0.000 0.234 234 L C 1.924 178.873 176.870 0.131 0.000 1.156 234 L CA -0.067 54.824 54.840 0.084 0.000 0.946 234 L CB 0.013 42.153 42.059 0.135 0.000 1.216 234 L HN 0.040 nan 8.230 nan 0.000 0.493 235 K N 0.866 121.250 120.400 -0.026 0.000 2.147 235 K HA -0.163 4.090 4.320 -0.112 0.000 0.205 235 K C 1.849 178.424 176.600 -0.042 0.000 1.049 235 K CA 1.064 57.334 56.287 -0.028 0.000 0.936 235 K CB 0.305 32.742 32.500 -0.105 0.000 0.722 235 K HN 0.079 nan 8.250 nan 0.000 0.446 236 K N -0.036 120.329 120.400 -0.058 0.000 2.097 236 K HA -0.198 4.055 4.320 -0.112 0.000 0.206 236 K C 1.631 178.228 176.600 -0.006 0.000 1.049 236 K CA 1.334 57.594 56.287 -0.045 0.000 0.933 236 K CB -0.730 31.749 32.500 -0.036 0.000 0.717 236 K HN 0.406 nan 8.250 nan 0.000 0.442 237 W N 1.924 123.187 121.300 -0.063 0.000 2.379 237 W HA -0.064 4.538 4.660 -0.097 0.000 0.307 237 W C 1.765 178.211 176.519 -0.122 0.000 1.200 237 W CA 1.120 58.424 57.345 -0.068 0.000 1.297 237 W CB -0.329 29.145 29.460 0.023 0.000 1.140 237 W HN -0.067 nan 8.180 nan 0.000 0.507 238 I N 0.671 121.126 120.570 -0.192 0.000 2.163 238 I HA -0.403 3.700 4.170 -0.112 0.000 0.243 238 I C 2.512 178.279 176.117 -0.583 0.000 1.085 238 I CA 1.942 62.957 61.300 -0.476 0.000 1.347 238 I CB -0.881 37.034 38.000 -0.141 0.000 1.044 238 I HN 0.102 nan 8.210 nan 0.000 0.408 239 Q N 0.410 119.987 119.800 -0.372 0.000 2.124 239 Q HA -0.234 4.039 4.340 -0.112 0.000 0.202 239 Q C 2.262 178.015 176.000 -0.412 0.000 0.977 239 Q CA 1.348 56.937 55.803 -0.356 0.000 0.850 239 Q CB -0.116 28.498 28.738 -0.207 0.000 0.901 239 Q HN 0.388 nan 8.270 nan 0.000 0.429 240 K N 0.509 120.670 120.400 -0.397 0.000 1.985 240 K HA -0.164 4.089 4.320 -0.112 0.000 0.210 240 K C 1.985 178.279 176.600 -0.510 0.000 1.047 240 K CA 1.507 57.579 56.287 -0.358 0.000 0.932 240 K CB -0.097 32.239 32.500 -0.274 0.000 0.716 240 K HN 0.049 nan 8.250 nan 0.000 0.439 241 V N 2.008 121.445 119.914 -0.795 0.000 2.252 241 V HA -0.296 3.757 4.120 -0.112 0.000 0.249 241 V C 2.430 177.873 176.094 -1.085 0.000 1.056 241 V CA 2.020 63.753 62.300 -0.945 0.000 1.022 241 V CB -0.385 30.646 31.823 -1.319 0.000 0.641 241 V HN 0.350 nan 8.190 nan 0.000 0.445 242 I N -0.159 119.660 120.570 -1.251 0.000 2.226 242 I HA -0.209 3.894 4.170 -0.112 0.000 0.245 242 I C 2.312 177.776 176.117 -1.088 0.000 1.100 242 I CA 1.541 61.936 61.300 -1.507 0.000 1.374 242 I CB -0.470 36.743 38.000 -1.312 0.000 1.057 242 I HN 0.365 nan 8.210 nan 0.000 0.413 243 D N 0.377 120.419 120.400 -0.597 0.000 2.084 243 D HA -0.216 4.357 4.640 -0.112 0.000 0.196 243 D C 2.129 178.413 176.300 -0.025 0.000 0.985 243 D CA 1.462 55.316 54.000 -0.245 0.000 0.826 243 D CB -0.267 40.436 40.800 -0.162 0.000 0.978 243 D HN 0.518 nan 8.370 nan 0.000 0.456 244 Q N -0.449 119.296 119.800 -0.092 0.000 2.096 244 Q HA -0.068 4.205 4.340 -0.112 0.000 0.197 244 Q C -0.195 176.022 176.000 0.362 0.000 0.964 244 Q CA 0.502 56.368 55.803 0.105 0.000 0.838 244 Q CB 0.151 28.888 28.738 -0.001 0.000 0.906 244 Q HN 0.095 nan 8.270 nan 0.000 0.444 245 F N 0.000 119.885 119.950 -0.108 0.000 2.286 245 F HA 0.000 4.460 4.527 -0.112 0.000 0.279 245 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 245 F CB 0.000 39.081 39.000 0.136 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574