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_D 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 0.000 176.126 176.117 0.016 0.000 1.063 16 I CA 0.000 61.308 61.300 0.013 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 17 V N 5.774 125.704 119.914 0.027 0.000 2.546 17 V HA 0.284 4.420 4.120 0.027 0.000 0.284 17 V C 0.799 176.913 176.094 0.034 0.000 1.050 17 V CA -0.137 62.180 62.300 0.028 0.000 0.981 17 V CB 1.162 33.002 31.823 0.029 0.000 0.990 17 V HN 0.881 nan 8.190 nan 0.000 0.474 18 E N 1.664 121.882 120.200 0.029 0.000 2.440 18 E HA -0.194 4.172 4.350 0.027 0.000 0.246 18 E C 0.516 177.138 176.600 0.037 0.000 1.165 18 E CA 0.997 57.418 56.400 0.034 0.000 0.726 18 E CB -1.167 28.563 29.700 0.050 0.000 1.271 18 E HN 0.988 nan 8.360 nan 0.000 0.397 19 G N -0.269 108.542 108.800 0.018 0.000 2.857 19 G HA2 0.731 4.707 3.960 0.027 0.000 0.217 19 G HA3 0.731 4.707 3.960 0.027 0.000 0.217 19 G C -0.144 174.752 174.900 -0.006 0.000 1.357 19 G CA 0.341 45.445 45.100 0.007 0.000 1.033 19 G HN 0.398 nan 8.290 nan 0.000 0.571 20 S N -1.286 114.399 115.700 -0.025 0.000 2.596 20 S HA 0.478 4.964 4.470 0.027 0.000 0.270 20 S C -1.643 172.925 174.600 -0.053 0.000 1.155 20 S CA -0.839 57.345 58.200 -0.027 0.000 0.827 20 S CB 1.798 64.990 63.200 -0.013 0.000 1.130 20 S HN 0.374 nan 8.310 nan 0.000 0.467 21 D N 1.300 121.673 120.400 -0.044 0.000 2.449 21 D HA 0.506 5.162 4.640 0.027 0.000 0.236 21 D C 0.301 176.568 176.300 -0.055 0.000 1.149 21 D CA 0.730 54.695 54.000 -0.058 0.000 0.878 21 D CB 0.544 41.334 40.800 -0.016 0.000 1.198 21 D HN 0.895 nan 8.370 nan 0.000 0.446 22 A N 1.895 124.668 122.820 -0.078 0.000 2.306 22 A HA 0.415 4.751 4.320 0.027 0.000 0.330 22 A C 0.073 177.704 177.584 0.078 0.000 1.146 22 A CA -0.687 51.318 52.037 -0.054 0.000 0.827 22 A CB 0.627 19.538 19.000 -0.148 0.000 1.178 22 A HN 0.535 nan 8.150 nan 0.000 0.490 23 E N 0.669 120.883 120.200 0.023 0.000 2.374 23 E HA 0.291 4.657 4.350 0.027 0.000 0.260 23 E C -0.564 176.035 176.600 -0.002 0.000 1.101 23 E CA -0.265 56.145 56.400 0.017 0.000 0.907 23 E CB 0.871 30.551 29.700 -0.033 0.000 1.014 23 E HN 0.557 nan 8.360 nan 0.000 0.427 24 I N 1.751 122.242 120.570 -0.133 0.000 2.683 24 I HA -0.043 4.142 4.170 0.027 0.000 0.286 24 I C 1.380 177.455 176.117 -0.070 0.000 1.175 24 I CA 0.958 62.136 61.300 -0.204 0.000 1.429 24 I CB 0.095 37.940 38.000 -0.260 0.000 1.371 24 I HN 0.913 nan 8.210 nan 0.000 0.569 25 G N 5.076 113.864 108.800 -0.021 0.000 2.155 25 G HA2 -0.346 3.630 3.960 0.027 0.000 0.257 25 G HA3 -0.346 3.630 3.960 0.027 0.000 0.257 25 G C 0.868 175.611 174.900 -0.261 0.000 0.983 25 G CA 0.605 45.630 45.100 -0.126 0.000 0.676 25 G HN 0.702 nan 8.290 nan 0.000 0.528 26 M N -0.042 119.412 119.600 -0.244 0.000 2.319 26 M HA 0.253 4.749 4.480 0.027 0.000 0.265 26 M C 1.386 177.325 176.300 -0.602 0.000 1.068 26 M CA 1.915 57.012 55.300 -0.338 0.000 1.118 26 M CB 0.289 32.754 32.600 -0.226 0.000 1.395 26 M HN 0.337 nan 8.290 nan 0.000 0.435 27 S N 0.555 115.874 115.700 -0.636 0.000 2.235 27 S HA 0.330 4.816 4.470 0.027 0.000 0.152 27 S C -1.983 172.034 174.600 -0.971 0.000 1.649 27 S CA -1.235 56.358 58.200 -1.011 0.000 1.277 27 S CB 0.550 63.415 63.200 -0.557 0.000 1.299 27 S HN 0.232 nan 8.310 nan 0.000 0.388 28 P HA -0.003 nan 4.420 nan 0.000 0.231 28 P C 0.512 177.670 177.300 -0.238 0.000 1.158 28 P CA 0.559 63.378 63.100 -0.469 0.000 0.763 28 P CB -0.336 31.151 31.700 -0.354 0.000 0.805 29 W N -1.325 119.991 121.300 0.027 0.000 3.220 29 W HA 0.501 5.176 4.660 0.026 0.000 0.328 29 W C 0.477 177.045 176.519 0.081 0.000 1.205 29 W CA -0.886 56.488 57.345 0.048 0.000 1.773 29 W CB -1.365 28.110 29.460 0.024 0.000 1.086 29 W HN -0.185 nan 8.180 nan 0.000 0.622 30 Q N 2.031 121.895 119.800 0.107 0.000 2.337 30 Q HA 0.357 4.713 4.340 0.027 0.000 0.270 30 Q C -0.748 175.406 176.000 0.257 0.000 1.002 30 Q CA 0.314 56.235 55.803 0.196 0.000 0.888 30 Q CB 1.023 29.814 28.738 0.088 0.000 1.222 30 Q HN 0.118 nan 8.270 nan 0.000 0.400 31 V N 5.170 125.249 119.914 0.274 0.000 2.709 31 V HA 0.451 4.586 4.120 0.027 0.000 0.308 31 V C -0.554 175.682 176.094 0.237 0.000 1.062 31 V CA -0.748 61.700 62.300 0.248 0.000 0.901 31 V CB 2.072 34.023 31.823 0.213 0.000 1.003 31 V HN 0.851 nan 8.190 nan 0.000 0.425 32 M N 4.856 124.579 119.600 0.204 0.000 2.205 32 M HA 0.515 5.011 4.480 0.027 0.000 0.344 32 M C -1.091 175.260 176.300 0.085 0.000 1.085 32 M CA -0.662 54.694 55.300 0.094 0.000 1.001 32 M CB 1.680 34.303 32.600 0.038 0.000 1.626 32 M HN 0.450 nan 8.290 nan 0.000 0.442 33 L N 4.589 125.786 121.223 -0.043 0.000 2.265 33 L HA 0.599 4.955 4.340 0.027 0.000 0.289 33 L C -1.740 175.061 176.870 -0.115 0.000 1.033 33 L CA 0.205 55.049 54.840 0.008 0.000 0.814 33 L CB 0.267 42.329 42.059 0.005 0.000 1.203 33 L HN 0.458 nan 8.230 nan 0.000 0.423 34 F N 4.325 124.276 119.950 0.001 0.000 2.480 34 F HA 0.591 5.133 4.527 0.026 0.000 0.329 34 F C 0.703 176.498 175.800 -0.009 0.000 1.091 34 F CA -0.518 57.475 58.000 -0.012 0.000 0.972 34 F CB 1.583 40.567 39.000 -0.027 0.000 1.150 34 F HN 0.515 nan 8.300 nan 0.000 0.467 35 R N 0.420 121.036 120.500 0.193 0.000 2.650 35 R HA 0.360 4.716 4.340 0.027 0.000 0.232 35 R C -0.024 176.348 176.300 0.120 0.000 1.247 35 R CA -0.483 55.683 56.100 0.110 0.000 1.061 35 R CB 0.587 30.927 30.300 0.066 0.000 1.279 35 R HN 0.594 nan 8.270 nan 0.000 0.549 36 S N 1.547 117.257 115.700 0.018 0.000 2.488 36 S HA 0.192 4.678 4.470 0.027 0.000 0.278 36 S C -1.903 172.704 174.600 0.013 0.000 1.259 36 S CA -1.427 56.779 58.200 0.010 0.000 1.061 36 S CB 0.328 63.528 63.200 -0.002 0.000 0.910 36 S HN 0.395 nan 8.310 nan 0.000 0.491 37 P HA 0.115 nan 4.420 nan 0.000 0.271 37 P C -0.621 176.702 177.300 0.038 0.000 1.216 37 P CA -0.419 62.693 63.100 0.019 0.000 0.771 37 P CB 0.407 32.117 31.700 0.017 0.000 0.864 38 Q N 1.895 121.716 119.800 0.036 0.000 2.269 38 Q HA 0.039 4.395 4.340 0.027 0.000 0.300 38 Q C -0.345 175.732 176.000 0.129 0.000 1.070 38 Q CA 1.109 56.955 55.803 0.071 0.000 0.957 38 Q CB 0.204 28.953 28.738 0.018 0.000 1.131 38 Q HN 0.508 nan 8.270 nan 0.000 0.377 39 E N 3.508 123.848 120.200 0.234 0.000 2.388 39 E HA 0.208 4.574 4.350 0.027 0.000 0.289 39 E C -1.894 174.748 176.600 0.071 0.000 0.944 39 E CA -0.833 55.661 56.400 0.156 0.000 0.792 39 E CB 0.739 30.479 29.700 0.067 0.000 1.239 39 E HN 0.601 nan 8.360 nan 0.000 0.412 40 L N 5.906 127.031 121.223 -0.163 0.000 2.385 40 L HA 0.240 4.596 4.340 0.027 0.000 0.281 40 L C -0.162 176.540 176.870 -0.280 0.000 1.106 40 L CA 0.536 55.011 54.840 -0.607 0.000 0.856 40 L CB 0.309 42.059 42.059 -0.515 0.000 1.186 40 L HN 0.793 nan 8.230 nan 0.000 0.453 41 L N 3.858 124.928 121.223 -0.255 0.000 2.221 41 L HA 0.212 4.568 4.340 0.027 0.000 0.202 41 L C 0.464 177.287 176.870 -0.079 0.000 1.074 41 L CA 0.273 55.047 54.840 -0.110 0.000 0.795 41 L CB 0.085 42.105 42.059 -0.066 0.000 0.960 41 L HN 0.617 nan 8.230 nan 0.000 0.458 42 c N -2.081 116.460 118.600 -0.098 0.000 3.284 42 c HA 0.629 5.215 4.570 0.027 0.000 0.348 42 c C 0.334 174.423 174.090 -0.002 0.000 1.448 42 c CA -1.032 55.276 56.329 -0.034 0.000 1.223 42 c CB 0.976 43.461 42.510 -0.043 0.000 1.588 42 c HN 0.392 nan 8.230 nan 0.000 0.451 43 G N -0.068 108.766 108.800 0.056 0.000 2.511 43 G HA2 0.884 4.860 3.960 0.027 0.000 0.316 43 G HA3 0.884 4.860 3.960 0.027 0.000 0.316 43 G C -0.800 174.167 174.900 0.112 0.000 1.210 43 G CA 0.360 45.528 45.100 0.114 0.000 0.969 43 G HN 1.677 nan 8.290 nan 0.000 0.492 44 A N -0.833 122.080 122.820 0.157 0.000 2.566 44 A HA 0.799 5.135 4.320 0.027 0.000 0.290 44 A C -0.420 177.290 177.584 0.209 0.000 1.071 44 A CA 0.091 52.226 52.037 0.163 0.000 0.658 44 A CB 0.967 20.055 19.000 0.146 0.000 1.285 44 A HN 2.021 nan 8.150 nan 0.000 0.427 45 S N -0.420 115.408 115.700 0.214 0.000 2.570 45 S HA 0.738 5.224 4.470 0.027 0.000 0.286 45 S C -1.118 173.624 174.600 0.237 0.000 1.099 45 S CA -0.628 57.723 58.200 0.251 0.000 0.913 45 S CB 1.516 64.848 63.200 0.220 0.000 1.085 45 S HN 1.664 nan 8.310 nan 0.000 0.480 46 L N 2.785 124.173 121.223 0.276 0.000 2.265 46 L HA 0.543 4.899 4.340 0.027 0.000 0.288 46 L C 0.489 177.476 176.870 0.194 0.000 1.058 46 L CA -0.390 54.599 54.840 0.249 0.000 0.809 46 L CB 0.565 42.784 42.059 0.265 0.000 1.179 46 L HN 0.868 nan 8.230 nan 0.000 0.429 47 I N 1.055 121.733 120.570 0.181 0.000 4.139 47 I HA 0.422 4.608 4.170 0.027 0.000 0.335 47 I C 0.271 176.469 176.117 0.135 0.000 1.327 47 I CA 0.176 61.543 61.300 0.111 0.000 1.112 47 I CB 0.148 38.198 38.000 0.083 0.000 1.058 47 I HN 0.590 nan 8.210 nan 0.000 0.396 48 S N 0.634 116.479 115.700 0.242 0.000 2.636 48 S HA 0.137 4.622 4.470 0.027 0.000 0.266 48 S C -0.049 174.804 174.600 0.422 0.000 1.147 48 S CA -0.029 58.370 58.200 0.332 0.000 0.815 48 S CB 0.972 64.370 63.200 0.331 0.000 1.119 48 S HN 0.297 nan 8.310 nan 0.000 0.470 49 D N 0.294 120.945 120.400 0.418 0.000 2.350 49 D HA -0.018 4.638 4.640 0.027 0.000 0.216 49 D C 1.054 177.410 176.300 0.093 0.000 0.968 49 D CA 0.543 54.649 54.000 0.176 0.000 0.894 49 D CB -0.103 40.526 40.800 -0.285 0.000 0.909 49 D HN 0.482 nan 8.370 nan 0.000 0.520 50 R N -1.479 119.091 120.500 0.116 0.000 2.531 50 R HA 0.164 4.520 4.340 0.027 0.000 0.316 50 R C -0.525 175.575 176.300 -0.334 0.000 0.955 50 R CA -0.177 55.856 56.100 -0.112 0.000 1.120 50 R CB 0.450 30.647 30.300 -0.171 0.000 1.361 50 R HN 0.106 nan 8.270 nan 0.000 0.534 51 W N 0.448 121.797 121.300 0.082 0.000 2.736 51 W HA 0.522 5.197 4.660 0.025 0.000 0.335 51 W C -0.443 176.129 176.519 0.088 0.000 1.059 51 W CA -0.685 56.696 57.345 0.059 0.000 1.226 51 W CB 1.688 31.139 29.460 -0.015 0.000 1.416 51 W HN -0.404 nan 8.180 nan 0.000 0.505 52 V N 4.232 124.343 119.914 0.328 0.000 2.656 52 V HA 0.465 4.601 4.120 0.027 0.000 0.307 52 V C -0.938 175.314 176.094 0.263 0.000 1.051 52 V CA -1.059 61.393 62.300 0.254 0.000 0.893 52 V CB 1.674 33.612 31.823 0.192 0.000 0.999 52 V HN 0.384 nan 8.190 nan 0.000 0.426 53 L N 3.881 125.238 121.223 0.224 0.000 2.331 53 L HA 0.951 5.306 4.340 0.027 0.000 0.275 53 L C -0.075 176.905 176.870 0.183 0.000 1.022 53 L CA 0.848 55.815 54.840 0.212 0.000 0.812 53 L CB 1.999 44.171 42.059 0.188 0.000 1.257 53 L HN 0.898 nan 8.230 nan 0.000 0.435 54 T N 2.294 116.947 114.554 0.166 0.000 2.658 54 T HA 0.731 5.097 4.350 0.027 0.000 0.305 54 T C -1.507 173.230 174.700 0.062 0.000 1.551 54 T CA -0.028 62.136 62.100 0.107 0.000 0.985 54 T CB 0.670 69.584 68.868 0.076 0.000 1.731 54 T HN 0.954 nan 8.240 nan 0.000 0.486 55 A N 0.604 123.407 122.820 -0.027 0.000 2.340 55 A HA 0.747 5.083 4.320 0.027 0.000 0.268 55 A C 1.496 178.947 177.584 -0.222 0.000 1.100 55 A CA 0.345 52.322 52.037 -0.101 0.000 0.803 55 A CB 0.262 19.167 19.000 -0.157 0.000 1.043 55 A HN 1.301 nan 8.150 nan 0.000 0.488 56 A N 0.833 123.475 122.820 -0.297 0.000 1.929 56 A HA -0.094 4.242 4.320 0.027 0.000 0.216 56 A C 1.777 179.111 177.584 -0.416 0.000 1.176 56 A CA 1.564 53.304 52.037 -0.494 0.000 0.628 56 A CB -0.972 17.362 19.000 -1.110 0.000 0.816 56 A HN 1.090 nan 8.150 nan 0.000 0.444 57 H N -1.536 117.400 119.070 -0.223 0.000 2.543 57 H HA -0.094 4.477 4.556 0.025 0.000 0.286 57 H C 1.683 177.008 175.328 -0.004 0.000 1.037 57 H CA 1.430 57.484 56.048 0.010 0.000 1.250 57 H CB -0.713 29.111 29.762 0.105 0.000 1.373 57 H HN 0.413 nan 8.280 nan 0.000 0.580 58 c N 1.035 119.327 118.600 -0.514 0.000 2.468 58 c HA 0.227 4.813 4.570 0.027 0.000 0.277 58 c C 1.504 175.522 174.090 -0.121 0.000 1.400 58 c CA -0.233 55.917 56.329 -0.298 0.000 1.770 58 c CB -0.634 41.705 42.510 -0.286 0.000 1.905 58 c HN 0.328 nan 8.230 nan 0.000 0.519 59 L N -0.218 120.943 121.223 -0.103 0.000 2.358 59 L HA 0.424 4.780 4.340 0.027 0.000 0.268 59 L C 0.441 177.299 176.870 -0.020 0.000 1.032 59 L CA 0.036 54.850 54.840 -0.043 0.000 0.805 59 L CB 0.940 42.985 42.059 -0.023 0.000 1.253 59 L HN -0.062 nan 8.230 nan 0.000 0.452 60 T N -1.311 113.244 114.554 0.002 0.000 2.943 60 T HA 0.181 4.546 4.350 0.027 0.000 0.284 60 T C 0.839 175.540 174.700 0.000 0.000 1.015 60 T CA -0.431 61.669 62.100 -0.000 0.000 1.042 60 T CB 1.255 70.122 68.868 -0.001 0.000 1.055 60 T HN 0.650 nan 8.240 nan 0.000 0.500 61 E N 2.253 122.450 120.200 -0.006 0.000 2.164 61 E HA -0.209 4.157 4.350 0.027 0.000 0.206 61 E C 1.785 178.386 176.600 0.002 0.000 1.032 61 E CA 2.107 58.505 56.400 -0.004 0.000 0.832 61 E CB -0.323 29.368 29.700 -0.016 0.000 0.742 61 E HN 0.668 nan 8.360 nan 0.000 0.460 62 N N -0.084 118.616 118.700 -0.001 0.000 2.396 62 N HA -0.095 4.661 4.740 0.027 0.000 0.180 62 N C 0.733 176.246 175.510 0.005 0.000 1.028 62 N CA 0.943 53.993 53.050 0.000 0.000 0.893 62 N CB 0.150 38.635 38.487 -0.003 0.000 0.967 62 N HN 0.143 nan 8.380 nan 0.000 0.440 63 D N -0.239 120.165 120.400 0.008 0.000 2.224 63 D HA -0.020 4.636 4.640 0.027 0.000 0.205 63 D C 0.488 176.803 176.300 0.025 0.000 0.965 63 D CA 0.690 54.698 54.000 0.013 0.000 0.852 63 D CB 0.278 41.084 40.800 0.011 0.000 0.947 63 D HN 0.294 nan 8.370 nan 0.000 0.494 64 L N 0.008 121.249 121.223 0.029 0.000 2.376 64 L HA 0.616 4.972 4.340 0.027 0.000 0.267 64 L C 0.013 176.915 176.870 0.053 0.000 1.035 64 L CA -0.927 53.943 54.840 0.050 0.000 0.800 64 L CB 1.712 43.800 42.059 0.049 0.000 1.290 64 L HN -0.110 nan 8.230 nan 0.000 0.462 65 L N 0.363 121.639 121.223 0.087 0.000 2.794 65 L HA 0.738 5.094 4.340 0.027 0.000 0.261 65 L C -1.837 175.121 176.870 0.146 0.000 0.989 65 L CA -0.791 54.098 54.840 0.081 0.000 0.900 65 L CB 2.249 44.331 42.059 0.039 0.000 1.473 65 L HN 0.441 nan 8.230 nan 0.000 0.414 66 V N 0.077 120.066 119.914 0.125 0.000 2.876 66 V HA 0.717 4.853 4.120 0.027 0.000 0.312 66 V C -0.848 175.335 176.094 0.148 0.000 1.085 66 V CA -0.706 61.700 62.300 0.175 0.000 0.945 66 V CB 1.954 33.862 31.823 0.141 0.000 1.017 66 V HN 0.930 nan 8.190 nan 0.000 0.428 67 R N 3.022 123.642 120.500 0.200 0.000 2.437 67 R HA 0.781 5.137 4.340 0.027 0.000 0.310 67 R C -1.255 175.133 176.300 0.147 0.000 0.955 67 R CA -0.588 55.590 56.100 0.130 0.000 0.851 67 R CB 2.123 32.478 30.300 0.092 0.000 1.161 67 R HN 0.792 nan 8.270 nan 0.000 0.446 68 I N 0.472 121.119 120.570 0.129 0.000 2.603 68 I HA 0.373 4.559 4.170 0.027 0.000 0.300 68 I C 0.968 177.170 176.117 0.141 0.000 1.017 68 I CA -0.428 60.966 61.300 0.156 0.000 1.098 68 I CB 2.165 40.263 38.000 0.163 0.000 1.279 68 I HN 0.893 nan 8.210 nan 0.000 0.437 69 G N 3.293 112.194 108.800 0.168 0.000 2.136 69 G HA2 -0.217 3.759 3.960 0.027 0.000 0.242 69 G HA3 -0.217 3.759 3.960 0.027 0.000 0.242 69 G C 0.102 175.088 174.900 0.144 0.000 0.989 69 G CA -0.335 44.862 45.100 0.162 0.000 0.682 69 G HN 0.570 nan 8.290 nan 0.000 0.522 70 K N -1.033 119.482 120.400 0.192 0.000 2.144 70 K HA 0.537 4.873 4.320 0.027 0.000 0.270 70 K C 0.788 177.656 176.600 0.446 0.000 1.005 70 K CA -0.296 56.108 56.287 0.195 0.000 0.932 70 K CB 1.154 33.653 32.500 -0.001 0.000 1.021 70 K HN 0.343 nan 8.250 nan 0.000 0.462 71 H N -0.335 118.898 119.070 0.272 0.000 2.381 71 H HA 0.164 4.736 4.556 0.027 0.000 0.252 71 H C -0.320 175.266 175.328 0.430 0.000 0.920 71 H CA 0.322 56.553 56.048 0.305 0.000 1.100 71 H CB 0.923 30.742 29.762 0.094 0.000 1.435 71 H HN 0.403 nan 8.280 nan 0.000 0.454 72 S N 0.012 115.857 115.700 0.241 0.000 2.502 72 S HA 0.361 4.847 4.470 0.027 0.000 0.304 72 S C 0.461 175.106 174.600 0.076 0.000 1.097 72 S CA -0.769 57.533 58.200 0.171 0.000 1.045 72 S CB 1.226 64.512 63.200 0.143 0.000 1.019 72 S HN 0.459 nan 8.310 nan 0.000 0.481 73 R N 1.437 121.955 120.500 0.030 0.000 2.062 73 R HA -0.012 4.344 4.340 0.027 0.000 0.229 73 R C 1.122 177.419 176.300 -0.007 0.000 1.128 73 R CA 1.529 57.578 56.100 -0.086 0.000 0.960 73 R CB -0.968 29.258 30.300 -0.123 0.000 0.855 73 R HN 0.773 nan 8.270 nan 0.000 0.432 74 T N 0.142 114.714 114.554 0.030 0.000 4.210 74 T HA 0.172 4.538 4.350 0.027 0.000 0.229 74 T C 0.114 174.838 174.700 0.041 0.000 0.813 74 T CA -0.197 61.923 62.100 0.034 0.000 0.888 74 T CB -0.500 68.393 68.868 0.041 0.000 1.327 74 T HN 0.193 nan 8.240 nan 0.000 0.739 75 R N -0.093 120.433 120.500 0.042 0.000 3.466 75 R HA 0.249 4.605 4.340 0.027 0.000 0.262 75 R C -2.132 174.215 176.300 0.079 0.000 0.997 75 R CA -0.783 55.351 56.100 0.055 0.000 0.978 75 R CB 0.664 30.989 30.300 0.042 0.000 1.256 75 R HN 0.292 nan 8.270 nan 0.000 0.536 76 Y N 1.979 122.258 120.300 -0.034 0.000 2.943 76 Y HA 0.858 5.424 4.550 0.026 0.000 0.335 76 Y C -1.294 174.580 175.900 -0.044 0.000 1.266 76 Y CA 0.134 58.205 58.100 -0.048 0.000 1.123 76 Y CB 1.774 40.201 38.460 -0.054 0.000 1.406 76 Y HN 0.748 nan 8.280 nan 0.000 0.707 77 A N 1.300 123.675 122.820 -0.742 0.000 2.566 77 A HA 0.438 4.774 4.320 0.027 0.000 0.297 77 A C -0.677 176.750 177.584 -0.263 0.000 1.059 77 A CA -0.171 51.544 52.037 -0.537 0.000 0.691 77 A CB 0.592 19.535 19.000 -0.096 0.000 1.282 77 A HN 0.890 nan 8.150 nan 0.000 0.401 78 N N -0.217 118.393 118.700 -0.149 0.000 2.900 78 N HA -0.197 4.559 4.740 0.027 0.000 0.240 78 N C 0.702 176.163 175.510 -0.083 0.000 0.953 78 N CA 1.912 54.922 53.050 -0.067 0.000 0.950 78 N CB -0.835 37.630 38.487 -0.038 0.000 1.102 78 N HN 0.589 nan 8.380 nan 0.000 0.593 79 I N 1.019 121.482 120.570 -0.179 0.000 3.578 79 I HA 0.005 4.191 4.170 0.027 0.000 0.238 79 I C 1.364 177.422 176.117 -0.099 0.000 1.080 79 I CA 0.625 61.815 61.300 -0.184 0.000 1.538 79 I CB -1.093 36.678 38.000 -0.383 0.000 1.477 79 I HN 0.161 nan 8.210 nan 0.000 0.464 80 E N 2.779 122.883 120.200 -0.161 0.000 2.404 80 E HA 0.177 4.543 4.350 0.027 0.000 0.261 80 E C -0.832 175.766 176.600 -0.003 0.000 1.074 80 E CA -0.049 56.313 56.400 -0.063 0.000 0.917 80 E CB 0.816 30.462 29.700 -0.090 0.000 0.965 80 E HN 0.047 nan 8.360 nan 0.000 0.433 81 K N 1.838 122.267 120.400 0.050 0.000 2.385 81 K HA 0.538 4.874 4.320 0.027 0.000 0.248 81 K C -0.923 175.715 176.600 0.064 0.000 0.955 81 K CA -0.542 55.783 56.287 0.064 0.000 0.816 81 K CB 1.959 34.505 32.500 0.076 0.000 1.250 81 K HN 0.500 nan 8.250 nan 0.000 0.434 82 I N 0.877 121.477 120.570 0.050 0.000 2.603 82 I HA 0.479 4.665 4.170 0.027 0.000 0.300 82 I C -0.698 175.438 176.117 0.031 0.000 1.017 82 I CA -0.652 60.668 61.300 0.032 0.000 1.098 82 I CB 2.223 40.224 38.000 0.002 0.000 1.279 82 I HN 0.427 nan 8.210 nan 0.000 0.437 83 S N 5.650 121.370 115.700 0.034 0.000 2.548 83 S HA 0.574 5.060 4.470 0.027 0.000 0.276 83 S C -0.609 174.004 174.600 0.020 0.000 1.129 83 S CA -0.820 57.396 58.200 0.026 0.000 0.931 83 S CB 2.012 65.234 63.200 0.037 0.000 1.068 83 S HN 0.350 nan 8.310 nan 0.000 0.480 84 M N 2.424 122.027 119.600 0.005 0.000 2.359 84 M HA 0.487 4.983 4.480 0.027 0.000 0.322 84 M C -0.478 175.819 176.300 -0.004 0.000 1.166 84 M CA -0.414 54.887 55.300 0.002 0.000 1.067 84 M CB 0.223 32.819 32.600 -0.008 0.000 1.523 84 M HN 0.527 nan 8.290 nan 0.000 0.467 85 L N 0.968 122.191 121.223 -0.001 0.000 2.312 85 L HA 0.267 4.623 4.340 0.027 0.000 0.281 85 L C 1.274 178.129 176.870 -0.024 0.000 1.070 85 L CA -0.124 54.711 54.840 -0.009 0.000 0.805 85 L CB 1.054 43.118 42.059 0.008 0.000 1.174 85 L HN 0.821 nan 8.230 nan 0.000 0.434 86 E N 1.955 122.129 120.200 -0.042 0.000 2.132 86 E HA 0.016 4.382 4.350 0.027 0.000 0.193 86 E C -0.024 176.554 176.600 -0.036 0.000 0.951 86 E CA 0.482 56.860 56.400 -0.038 0.000 0.843 86 E CB 0.746 30.416 29.700 -0.049 0.000 0.807 86 E HN 0.430 nan 8.360 nan 0.000 0.467 87 K N 0.263 120.640 120.400 -0.039 0.000 2.523 87 K HA 0.418 4.753 4.320 0.027 0.000 0.257 87 K C -1.702 174.833 176.600 -0.108 0.000 0.932 87 K CA -0.389 55.831 56.287 -0.112 0.000 0.812 87 K CB 1.539 33.946 32.500 -0.155 0.000 1.326 87 K HN 0.011 nan 8.250 nan 0.000 0.433 88 I N 4.190 124.642 120.570 -0.196 0.000 2.392 88 I HA 0.368 4.554 4.170 0.027 0.000 0.295 88 I C -0.891 175.119 176.117 -0.179 0.000 0.985 88 I CA -0.915 60.356 61.300 -0.049 0.000 1.221 88 I CB 1.026 39.023 38.000 -0.004 0.000 1.366 88 I HN 0.539 nan 8.210 nan 0.000 0.467 89 Y N 6.260 126.710 120.300 0.250 0.000 2.332 89 Y HA 0.511 5.078 4.550 0.027 0.000 0.326 89 Y C -0.107 176.033 175.900 0.401 0.000 0.978 89 Y CA -0.543 57.760 58.100 0.339 0.000 1.205 89 Y CB 1.234 39.922 38.460 0.380 0.000 1.131 89 Y HN 0.330 nan 8.280 nan 0.000 0.462 90 I N 3.301 124.094 120.570 0.371 0.000 2.385 90 I HA 0.154 4.340 4.170 0.027 0.000 0.294 90 I C 0.483 176.638 176.117 0.063 0.000 0.988 90 I CA -0.880 60.530 61.300 0.183 0.000 1.265 90 I CB 0.786 38.860 38.000 0.124 0.000 1.388 90 I HN 0.599 nan 8.210 nan 0.000 0.480 91 H N 8.602 127.401 119.070 -0.451 0.000 3.125 91 H HA 0.003 4.574 4.556 0.025 0.000 0.310 91 H C -1.597 173.535 175.328 -0.327 0.000 0.980 91 H CA -0.887 54.587 56.048 -0.956 0.000 1.422 91 H CB 1.211 30.397 29.762 -0.961 0.000 1.432 91 H HN 0.389 nan 8.280 nan 0.000 0.577 92 P HA -0.176 nan 4.420 nan 0.000 0.216 92 P C 0.739 178.061 177.300 0.036 0.000 1.150 92 P CA 1.474 64.502 63.100 -0.121 0.000 0.843 92 P CB 0.196 31.811 31.700 -0.143 0.000 0.787 93 R N -2.099 118.523 120.500 0.203 0.000 2.317 93 R HA 0.073 4.429 4.340 0.027 0.000 0.208 93 R C 0.610 176.989 176.300 0.131 0.000 0.914 93 R CA -0.453 55.746 56.100 0.165 0.000 1.060 93 R CB -0.464 29.931 30.300 0.159 0.000 1.015 93 R HN 0.224 nan 8.270 nan 0.000 0.498 94 Y N 2.208 122.549 120.300 0.068 0.000 2.569 94 Y HA 0.034 4.603 4.550 0.033 0.000 0.332 94 Y C -0.516 175.394 175.900 0.016 0.000 1.120 94 Y CA -0.195 57.908 58.100 0.005 0.000 1.416 94 Y CB 0.148 38.621 38.460 0.021 0.000 1.210 94 Y HN -0.086 nan 8.280 nan 0.000 0.528 95 N N 7.871 126.218 118.700 -0.587 0.000 2.491 95 N HA 0.135 4.891 4.740 0.027 0.000 0.274 95 N C -0.929 174.164 175.510 -0.696 0.000 1.023 95 N CA -0.838 51.871 53.050 -0.568 0.000 0.902 95 N CB 0.590 38.867 38.487 -0.349 0.000 1.267 95 N HN 0.830 nan 8.380 nan 0.000 0.503 96 W N 4.820 125.670 121.300 -0.750 0.000 1.872 96 W HA 0.208 4.859 4.660 -0.016 0.000 0.503 96 W C -0.117 176.240 176.519 -0.270 0.000 0.794 96 W CA -0.430 56.626 57.345 -0.482 0.000 1.972 96 W CB -0.859 28.464 29.460 -0.229 0.000 1.730 96 W HN 0.528 nan 8.180 nan 0.000 0.253 97 E N 2.272 122.324 120.200 -0.248 0.000 3.375 97 E HA -0.375 3.991 4.350 0.027 0.000 0.315 97 E C 1.320 177.790 176.600 -0.215 0.000 0.905 97 E CA 1.967 58.242 56.400 -0.209 0.000 1.015 97 E CB 0.056 29.634 29.700 -0.204 0.000 1.061 97 E HN 0.701 nan 8.360 nan 0.000 0.491 98 N N 0.963 119.518 118.700 -0.241 0.000 2.770 98 N HA -0.358 4.398 4.740 0.027 0.000 0.231 98 N C 0.514 175.816 175.510 -0.345 0.000 0.792 98 N CA 1.323 54.187 53.050 -0.310 0.000 1.414 98 N CB -0.245 38.106 38.487 -0.227 0.000 0.959 98 N HN 0.479 nan 8.380 nan 0.000 0.613 99 L N -1.112 119.995 121.223 -0.192 0.000 4.447 99 L HA -0.164 4.191 4.340 0.027 0.000 0.400 99 L C -0.435 176.471 176.870 0.059 0.000 1.110 99 L CA 1.309 56.131 54.840 -0.030 0.000 1.010 99 L CB -2.040 39.900 42.059 -0.198 0.000 2.154 99 L HN 0.438 nan 8.230 nan 0.000 0.685 100 D N 1.372 121.764 120.400 -0.014 0.000 2.443 100 D HA 0.280 4.936 4.640 0.027 0.000 0.239 100 D C 0.937 177.266 176.300 0.049 0.000 1.136 100 D CA 0.695 54.699 54.000 0.008 0.000 0.879 100 D CB 0.407 41.178 40.800 -0.048 0.000 1.195 100 D HN 0.281 nan 8.370 nan 0.000 0.443 101 R N 1.404 121.895 120.500 -0.015 0.000 3.423 101 R HA -0.214 4.142 4.340 0.027 0.000 0.271 101 R C -0.644 175.630 176.300 -0.044 0.000 1.093 101 R CA 0.546 56.545 56.100 -0.168 0.000 0.730 101 R CB -1.905 28.150 30.300 -0.407 0.000 1.190 101 R HN 0.417 nan 8.270 nan 0.000 0.437 102 D N 1.445 121.888 120.400 0.072 0.000 2.545 102 D HA 0.300 4.956 4.640 0.027 0.000 0.227 102 D C -0.058 176.228 176.300 -0.023 0.000 1.150 102 D CA 0.212 54.244 54.000 0.053 0.000 1.046 102 D CB 0.053 40.980 40.800 0.212 0.000 1.098 102 D HN 0.414 nan 8.370 nan 0.000 0.502 103 I N 0.633 121.134 120.570 -0.115 0.000 2.894 103 I HA 0.723 4.909 4.170 0.027 0.000 0.302 103 I C -1.791 174.318 176.117 -0.013 0.000 1.188 103 I CA -0.706 60.590 61.300 -0.006 0.000 1.014 103 I CB 1.859 39.910 38.000 0.085 0.000 1.242 103 I HN 0.241 nan 8.210 nan 0.000 0.430 104 A N 6.456 129.383 122.820 0.178 0.000 2.604 104 A HA 0.756 5.092 4.320 0.027 0.000 0.295 104 A C -2.152 175.685 177.584 0.423 0.000 1.067 104 A CA -0.524 51.700 52.037 0.312 0.000 0.683 104 A CB 1.582 20.655 19.000 0.123 0.000 1.281 104 A HN 0.639 nan 8.150 nan 0.000 0.407 105 L N 0.867 122.413 121.223 0.538 0.000 2.319 105 L HA 0.773 5.129 4.340 0.027 0.000 0.267 105 L C -0.474 176.691 176.870 0.493 0.000 1.011 105 L CA -0.575 54.542 54.840 0.462 0.000 0.818 105 L CB 2.095 44.357 42.059 0.339 0.000 1.316 105 L HN 0.771 nan 8.230 nan 0.000 0.432 106 M N 2.434 122.294 119.600 0.434 0.000 2.183 106 M HA 0.337 4.833 4.480 0.027 0.000 0.277 106 M C -1.004 175.339 176.300 0.072 0.000 0.995 106 M CA -0.480 54.980 55.300 0.267 0.000 0.969 106 M CB 2.350 35.049 32.600 0.166 0.000 1.659 106 M HN 0.353 nan 8.290 nan 0.000 0.462 107 K N 3.789 124.105 120.400 -0.140 0.000 2.234 107 K HA 0.581 4.917 4.320 0.027 0.000 0.282 107 K C -1.077 175.340 176.600 -0.304 0.000 1.039 107 K CA -0.377 55.509 56.287 -0.668 0.000 0.928 107 K CB 0.921 32.977 32.500 -0.739 0.000 1.039 107 K HN 0.702 nan 8.250 nan 0.000 0.470 108 L N 4.905 125.949 121.223 -0.298 0.000 2.371 108 L HA 0.162 4.518 4.340 0.027 0.000 0.272 108 L C 1.581 178.379 176.870 -0.119 0.000 1.124 108 L CA -0.437 54.321 54.840 -0.138 0.000 0.816 108 L CB 1.013 43.021 42.059 -0.085 0.000 1.129 108 L HN 0.720 nan 8.230 nan 0.000 0.448 109 K N 1.457 121.817 120.400 -0.067 0.000 2.032 109 K HA -0.071 4.265 4.320 0.027 0.000 0.209 109 K C 0.183 176.753 176.600 -0.050 0.000 1.048 109 K CA 1.522 57.778 56.287 -0.051 0.000 0.927 109 K CB 0.085 32.566 32.500 -0.032 0.000 0.712 109 K HN 0.496 nan 8.250 nan 0.000 0.441 110 K N 0.629 121.003 120.400 -0.044 0.000 2.422 110 K HA 0.274 4.610 4.320 0.027 0.000 0.251 110 K C -2.693 173.881 176.600 -0.043 0.000 0.933 110 K CA -2.068 54.196 56.287 -0.039 0.000 0.798 110 K CB 2.261 34.745 32.500 -0.027 0.000 1.238 110 K HN -0.088 nan 8.250 nan 0.000 0.428 111 P HA -0.036 nan 4.420 nan 0.000 0.267 111 P C -0.225 177.036 177.300 -0.065 0.000 1.209 111 P CA -0.234 62.827 63.100 -0.065 0.000 0.763 111 P CB 0.869 32.518 31.700 -0.084 0.000 0.816 112 V N 3.577 123.466 119.914 -0.041 0.000 2.649 112 V HA 0.429 4.565 4.120 0.027 0.000 0.292 112 V C 0.178 176.218 176.094 -0.090 0.000 1.055 112 V CA -0.431 61.867 62.300 -0.004 0.000 1.023 112 V CB 0.749 32.628 31.823 0.093 0.000 0.992 112 V HN 0.754 nan 8.190 nan 0.000 0.480 113 A N 6.643 129.441 122.820 -0.036 0.000 2.366 113 A HA 0.637 4.973 4.320 0.027 0.000 0.272 113 A C -0.390 177.260 177.584 0.109 0.000 1.135 113 A CA -0.412 51.584 52.037 -0.068 0.000 0.804 113 A CB -0.070 18.926 19.000 -0.007 0.000 1.064 113 A HN 0.695 nan 8.150 nan 0.000 0.499 114 F N 1.726 121.712 119.950 0.060 0.000 2.444 114 F HA 0.491 5.034 4.527 0.026 0.000 0.331 114 F C 1.338 177.191 175.800 0.088 0.000 1.167 114 F CA 0.163 58.210 58.000 0.079 0.000 1.262 114 F CB 0.794 39.835 39.000 0.069 0.000 1.196 114 F HN 0.793 nan 8.300 nan 0.000 0.583 115 S N -0.515 115.364 115.700 0.300 0.000 2.755 115 S HA 0.309 4.795 4.470 0.027 0.000 0.286 115 S C 0.027 174.628 174.600 0.002 0.000 1.207 115 S CA -0.725 57.566 58.200 0.150 0.000 0.892 115 S CB 0.995 64.300 63.200 0.176 0.000 1.240 115 S HN 0.292 nan 8.310 nan 0.000 0.525 116 D N 0.202 120.464 120.400 -0.230 0.000 2.178 116 D HA 0.048 4.704 4.640 0.027 0.000 0.201 116 D C 0.981 176.879 176.300 -0.671 0.000 0.980 116 D CA 1.790 55.445 54.000 -0.575 0.000 0.842 116 D CB -0.329 39.887 40.800 -0.974 0.000 0.948 116 D HN 0.595 nan 8.370 nan 0.000 0.472 117 Y N -0.692 119.601 120.300 -0.012 0.000 2.462 117 Y HA 0.368 4.934 4.550 0.026 0.000 0.261 117 Y C 0.544 176.441 175.900 -0.005 0.000 1.146 117 Y CA -0.159 57.922 58.100 -0.032 0.000 1.283 117 Y CB 0.470 38.919 38.460 -0.018 0.000 1.090 117 Y HN -0.165 nan 8.280 nan 0.000 0.526 118 I N 0.331 120.991 120.570 0.149 0.000 2.439 118 I HA 0.358 4.544 4.170 0.027 0.000 0.285 118 I C -1.221 174.991 176.117 0.157 0.000 1.021 118 I CA -0.553 60.850 61.300 0.172 0.000 1.091 118 I CB 1.609 39.756 38.000 0.244 0.000 1.242 118 I HN 0.052 nan 8.210 nan 0.000 0.439 119 H N 7.086 126.124 119.070 -0.053 0.000 3.123 119 H HA 0.351 4.923 4.556 0.027 0.000 0.346 119 H C -2.869 172.459 175.328 -0.000 0.000 1.138 119 H CA -0.997 54.925 56.048 -0.210 0.000 1.273 119 H CB 2.926 32.601 29.762 -0.145 0.000 1.926 119 H HN 0.216 nan 8.280 nan 0.000 0.524 120 P HA 0.050 nan 4.420 nan 0.000 0.269 120 P C -0.558 176.791 177.300 0.081 0.000 1.209 120 P CA -0.090 62.944 63.100 -0.111 0.000 0.776 120 P CB 1.684 33.207 31.700 -0.295 0.000 0.876 121 V N 3.163 123.026 119.914 -0.084 0.000 2.966 121 V HA 0.342 4.478 4.120 0.027 0.000 0.317 121 V C -0.163 175.751 176.094 -0.301 0.000 1.070 121 V CA -0.518 61.456 62.300 -0.543 0.000 1.008 121 V CB 1.639 32.750 31.823 -1.188 0.000 1.070 121 V HN 0.712 nan 8.190 nan 0.000 0.457 122 C N 4.277 123.368 119.300 -0.349 0.000 2.364 122 C HA 0.558 5.034 4.460 0.027 0.000 0.356 122 C C 0.081 175.102 174.990 0.052 0.000 1.201 122 C CA -0.919 57.990 59.018 -0.181 0.000 2.227 122 C CB 0.388 27.862 27.740 -0.443 0.000 2.387 122 C HN 0.726 nan 8.230 nan 0.000 0.546 123 L N 4.264 125.588 121.223 0.169 0.000 2.325 123 L HA 0.379 4.735 4.340 0.027 0.000 0.279 123 L C -1.836 175.246 176.870 0.354 0.000 1.054 123 L CA -1.386 53.591 54.840 0.227 0.000 0.804 123 L CB 1.141 43.283 42.059 0.138 0.000 1.200 123 L HN 0.462 nan 8.230 nan 0.000 0.436 124 P HA 0.023 nan 4.420 nan 0.000 0.267 124 P C -1.388 175.945 177.300 0.055 0.000 1.205 124 P CA -0.307 62.790 63.100 -0.006 0.000 0.765 124 P CB 0.581 32.277 31.700 -0.007 0.000 0.828 125 D N 1.846 122.142 120.400 -0.174 0.000 2.388 125 D HA 0.182 4.838 4.640 0.027 0.000 0.254 125 D C 1.387 177.558 176.300 -0.215 0.000 1.111 125 D CA -0.860 53.120 54.000 -0.033 0.000 0.993 125 D CB 0.733 41.499 40.800 -0.057 0.000 1.118 125 D HN 0.231 nan 8.370 nan 0.000 0.502 126 R N -0.288 120.152 120.500 -0.101 0.000 2.091 126 R HA -0.235 4.121 4.340 0.027 0.000 0.238 126 R C 1.849 177.935 176.300 -0.358 0.000 1.136 126 R CA 1.883 57.794 56.100 -0.315 0.000 0.959 126 R CB -0.134 30.157 30.300 -0.014 0.000 0.856 126 R HN 0.746 nan 8.270 nan 0.000 0.437 127 E N -0.027 120.033 120.200 -0.233 0.000 2.038 127 E HA -0.121 4.245 4.350 0.027 0.000 0.195 127 E C -0.251 176.181 176.600 -0.280 0.000 1.000 127 E CA 1.495 57.768 56.400 -0.211 0.000 0.803 127 E CB -0.121 29.490 29.700 -0.148 0.000 0.750 127 E HN 0.165 nan 8.360 nan 0.000 0.448 128 T N 1.939 116.274 114.554 -0.366 0.000 2.738 128 T HA 0.037 4.403 4.350 0.027 0.000 0.277 128 T C 0.760 175.227 174.700 -0.387 0.000 0.981 128 T CA 1.001 62.849 62.100 -0.420 0.000 1.211 128 T CB 0.149 68.585 68.868 -0.719 0.000 0.932 128 T HN 0.386 nan 8.240 nan 0.000 0.522 129 L N 0.999 122.133 121.223 -0.149 0.000 2.462 129 L HA -0.137 4.219 4.340 0.027 0.000 0.463 129 L C 0.374 177.098 176.870 -0.243 0.000 0.716 129 L CA 0.237 55.040 54.840 -0.062 0.000 2.997 129 L CB -0.956 41.085 42.059 -0.030 0.000 0.811 129 L HN 0.422 nan 8.230 nan 0.000 0.710 130 L N 2.939 123.964 121.223 -0.329 0.000 2.384 130 L HA 0.305 4.661 4.340 0.027 0.000 0.258 130 L C 0.338 176.950 176.870 -0.430 0.000 1.266 130 L CA 1.353 55.950 54.840 -0.406 0.000 1.162 130 L CB -0.191 41.631 42.059 -0.395 0.000 1.375 130 L HN 0.163 nan 8.230 nan 0.000 0.420 131 Q N 0.981 120.446 119.800 -0.559 0.000 2.379 131 Q HA 0.696 5.052 4.340 0.027 0.000 0.278 131 Q C -0.370 175.379 176.000 -0.419 0.000 1.068 131 Q CA -1.020 54.441 55.803 -0.571 0.000 0.816 131 Q CB 2.032 30.234 28.738 -0.893 0.000 1.387 131 Q HN 0.463 nan 8.270 nan 0.000 0.413 132 A N 0.612 123.284 122.820 -0.248 0.000 2.567 132 A HA 0.414 4.750 4.320 0.027 0.000 0.240 132 A C 1.210 178.791 177.584 -0.005 0.000 1.053 132 A CA 1.366 53.330 52.037 -0.121 0.000 0.755 132 A CB -0.708 18.235 19.000 -0.095 0.000 0.978 132 A HN 1.094 nan 8.150 nan 0.000 0.507 133 G N 0.916 109.751 108.800 0.058 0.000 2.308 133 G HA2 -0.221 3.755 3.960 0.027 0.000 0.221 133 G HA3 -0.221 3.755 3.960 0.027 0.000 0.221 133 G C 0.117 175.158 174.900 0.235 0.000 1.032 133 G CA 0.241 45.428 45.100 0.146 0.000 0.623 133 G HN 0.790 nan 8.290 nan 0.000 0.506 134 Y N 2.293 122.562 120.300 -0.051 0.000 2.425 134 Y HA 0.531 5.097 4.550 0.027 0.000 0.331 134 Y C 1.205 177.088 175.900 -0.028 0.000 1.157 134 Y CA -0.385 57.686 58.100 -0.048 0.000 1.372 134 Y CB 0.581 38.997 38.460 -0.073 0.000 1.253 134 Y HN 0.152 nan 8.280 nan 0.000 0.536 135 K N 1.702 122.149 120.400 0.079 0.000 2.123 135 K HA 0.697 5.033 4.320 0.027 0.000 0.259 135 K C 0.221 176.804 176.600 -0.030 0.000 0.960 135 K CA -0.663 55.638 56.287 0.024 0.000 0.872 135 K CB 1.619 34.110 32.500 -0.015 0.000 1.079 135 K HN 0.854 nan 8.250 nan 0.000 0.440 136 G N 0.925 109.605 108.800 -0.199 0.000 2.714 136 G HA2 0.500 4.476 3.960 0.027 0.000 0.292 136 G HA3 0.500 4.476 3.960 0.027 0.000 0.292 136 G C -1.433 173.031 174.900 -0.728 0.000 1.308 136 G CA -0.701 43.990 45.100 -0.681 0.000 0.964 136 G HN 0.514 nan 8.290 nan 0.000 0.484 137 R N -0.009 120.114 120.500 -0.629 0.000 2.437 137 R HA 0.599 4.955 4.340 0.027 0.000 0.310 137 R C -1.431 174.696 176.300 -0.287 0.000 0.955 137 R CA -0.419 55.490 56.100 -0.317 0.000 0.851 137 R CB 1.799 32.059 30.300 -0.066 0.000 1.161 137 R HN 0.289 nan 8.270 nan 0.000 0.446 138 V N 3.833 123.663 119.914 -0.139 0.000 2.459 138 V HA 0.471 4.607 4.120 0.027 0.000 0.295 138 V C -0.051 176.049 176.094 0.011 0.000 1.029 138 V CA -0.577 61.745 62.300 0.036 0.000 0.874 138 V CB 1.679 33.618 31.823 0.193 0.000 0.985 138 V HN 0.995 nan 8.190 nan 0.000 0.438 139 T N 0.901 115.467 114.554 0.019 0.000 2.906 139 T HA 0.965 5.331 4.350 0.027 0.000 0.295 139 T C -0.169 174.487 174.700 -0.074 0.000 1.061 139 T CA -0.269 61.788 62.100 -0.072 0.000 1.000 139 T CB 2.185 70.980 68.868 -0.121 0.000 1.103 139 T HN 1.381 nan 8.240 nan 0.000 0.486 140 G N -0.273 108.407 108.800 -0.200 0.000 2.322 140 G HA2 0.387 4.363 3.960 0.027 0.000 0.295 140 G HA3 0.387 4.363 3.960 0.027 0.000 0.295 140 G C -1.301 173.442 174.900 -0.262 0.000 1.369 140 G CA -0.794 44.214 45.100 -0.154 0.000 0.821 140 G HN 0.652 nan 8.290 nan 0.000 0.536 141 W N 1.096 122.385 121.300 -0.018 0.000 2.991 141 W HA 0.360 5.035 4.660 0.026 0.000 0.391 141 W C 1.193 177.696 176.519 -0.027 0.000 1.054 141 W CA 0.006 57.333 57.345 -0.030 0.000 1.856 141 W CB 0.843 30.279 29.460 -0.040 0.000 1.132 141 W HN 0.841 nan 8.180 nan 0.000 0.601 142 G N 1.516 110.405 108.800 0.147 0.000 2.712 142 G HA2 -0.061 3.915 3.960 0.027 0.000 0.258 142 G HA3 -0.061 3.915 3.960 0.027 0.000 0.258 142 G C 0.367 175.312 174.900 0.076 0.000 1.241 142 G CA -0.376 44.781 45.100 0.096 0.000 0.923 142 G HN -0.083 nan 8.290 nan 0.000 0.548 143 N N -0.833 117.902 118.700 0.058 0.000 2.329 143 N HA -0.019 4.737 4.740 0.027 0.000 0.237 143 N C 1.356 176.889 175.510 0.039 0.000 1.258 143 N CA -0.106 52.973 53.050 0.047 0.000 0.866 143 N CB 0.917 39.428 38.487 0.039 0.000 1.102 143 N HN 0.326 nan 8.380 nan 0.000 0.440 144 L N 0.096 121.340 121.223 0.035 0.000 2.558 144 L HA 0.059 4.415 4.340 0.027 0.000 0.225 144 L C 0.487 177.371 176.870 0.023 0.000 1.128 144 L CA 0.638 55.493 54.840 0.026 0.000 0.868 144 L CB -0.226 41.848 42.059 0.025 0.000 1.006 144 L HN 0.601 nan 8.230 nan 0.000 0.454 145 K N -1.183 119.232 120.400 0.025 0.000 2.642 145 K HA 0.163 4.499 4.320 0.027 0.000 0.290 145 K C -0.866 175.748 176.600 0.022 0.000 1.006 145 K CA -0.783 55.517 56.287 0.022 0.000 0.869 145 K CB 1.173 33.684 32.500 0.019 0.000 1.499 145 K HN -0.225 nan 8.250 nan 0.000 0.403 146 E N 1.545 121.756 120.200 0.020 0.000 2.148 146 E HA 0.081 4.447 4.350 0.027 0.000 0.308 146 E C -1.100 175.511 176.600 0.019 0.000 1.278 146 E CA 0.248 56.660 56.400 0.020 0.000 1.368 146 E CB 0.268 29.979 29.700 0.018 0.000 1.229 146 E HN 0.535 nan 8.360 nan 0.000 0.494 150 G N 1.777 110.595 108.800 0.030 0.000 2.148 150 G HA2 -0.201 3.775 3.960 0.027 0.000 0.203 150 G HA3 -0.201 3.775 3.960 0.027 0.000 0.203 150 G C -0.487 174.437 174.900 0.040 0.000 0.993 150 G CA 0.505 45.623 45.100 0.031 0.000 0.661 150 G HN 0.220 nan 8.290 nan 0.000 0.518 151 Q N 0.964 120.793 119.800 0.048 0.000 2.310 151 Q HA 0.616 4.972 4.340 0.027 0.000 0.270 151 Q C -2.304 173.747 176.000 0.084 0.000 1.025 151 Q CA -1.976 53.868 55.803 0.068 0.000 0.772 151 Q CB 2.717 31.494 28.738 0.064 0.000 1.253 151 Q HN 0.237 nan 8.270 nan 0.000 0.450 152 P HA 0.049 nan 4.420 nan 0.000 0.271 152 P C -0.369 177.039 177.300 0.180 0.000 1.233 152 P CA -0.027 63.143 63.100 0.117 0.000 0.789 152 P CB 1.262 33.013 31.700 0.084 0.000 0.951 153 S N -0.616 115.168 115.700 0.140 0.000 2.505 153 S HA 0.202 4.688 4.470 0.027 0.000 0.216 153 S C 0.599 175.318 174.600 0.199 0.000 1.018 153 S CA -0.123 58.165 58.200 0.147 0.000 0.911 153 S CB 0.012 63.263 63.200 0.085 0.000 0.818 153 S HN 0.276 nan 8.310 nan 0.000 0.497 154 V N 2.439 122.426 119.914 0.122 0.000 2.735 154 V HA 0.471 4.607 4.120 0.027 0.000 0.310 154 V C -0.421 175.501 176.094 -0.286 0.000 1.061 154 V CA -1.155 61.114 62.300 -0.052 0.000 0.913 154 V CB 1.822 33.532 31.823 -0.188 0.000 1.005 154 V HN 0.443 nan 8.190 nan 0.000 0.428 155 L N 4.447 125.272 121.223 -0.663 0.000 2.678 155 L HA 0.038 4.394 4.340 0.027 0.000 0.285 155 L C 0.331 176.818 176.870 -0.638 0.000 1.233 155 L CA 1.181 55.277 54.840 -1.239 0.000 0.920 155 L CB 0.084 41.456 42.059 -1.145 0.000 1.176 155 L HN 0.656 nan 8.230 nan 0.000 0.495 156 Q N 3.501 122.977 119.800 -0.540 0.000 2.193 156 Q HA 0.642 4.998 4.340 0.027 0.000 0.246 156 Q C -1.009 174.853 176.000 -0.230 0.000 0.959 156 Q CA -0.459 55.178 55.803 -0.277 0.000 0.904 156 Q CB 2.157 30.790 28.738 -0.176 0.000 1.238 156 Q HN 0.595 nan 8.270 nan 0.000 0.469 157 V N 0.737 120.567 119.914 -0.140 0.000 2.969 157 V HA 0.707 4.843 4.120 0.027 0.000 0.304 157 V C -1.699 174.364 176.094 -0.052 0.000 1.192 157 V CA -0.595 61.641 62.300 -0.107 0.000 0.962 157 V CB 2.404 34.154 31.823 -0.122 0.000 1.045 157 V HN 0.512 nan 8.190 nan 0.000 0.428 158 V N 5.848 125.743 119.914 -0.032 0.000 3.048 158 V HA 0.687 4.823 4.120 0.027 0.000 0.303 158 V C -1.439 174.645 176.094 -0.016 0.000 1.214 158 V CA -0.643 61.658 62.300 0.002 0.000 0.984 158 V CB 2.765 34.607 31.823 0.031 0.000 1.054 158 V HN 0.980 nan 8.190 nan 0.000 0.430 159 N N 5.320 124.023 118.700 0.005 0.000 2.400 159 N HA 0.741 5.497 4.740 0.027 0.000 0.288 159 N C -1.229 174.242 175.510 -0.065 0.000 1.024 159 N CA -0.206 52.822 53.050 -0.036 0.000 0.894 159 N CB 1.920 40.413 38.487 0.009 0.000 1.173 159 N HN 0.594 nan 8.380 nan 0.000 0.487 160 L N 2.209 123.346 121.223 -0.144 0.000 2.388 160 L HA 0.612 4.968 4.340 0.027 0.000 0.264 160 L C -2.418 174.355 176.870 -0.162 0.000 0.998 160 L CA -1.911 52.772 54.840 -0.261 0.000 0.817 160 L CB 3.115 45.105 42.059 -0.115 0.000 1.338 160 L HN 0.269 nan 8.230 nan 0.000 0.414 161 P HA 0.294 nan 4.420 nan 0.000 0.288 161 P C -0.608 176.675 177.300 -0.029 0.000 1.267 161 P CA -0.347 62.703 63.100 -0.083 0.000 0.815 161 P CB 1.441 33.091 31.700 -0.084 0.000 0.989 162 I N 2.427 123.005 120.570 0.012 0.000 2.588 162 I HA 0.064 4.250 4.170 0.027 0.000 0.283 162 I C 0.683 176.739 176.117 -0.101 0.000 1.119 162 I CA -0.197 61.064 61.300 -0.064 0.000 1.419 162 I CB 0.728 38.637 38.000 -0.151 0.000 1.394 162 I HN 0.067 nan 8.210 nan 0.000 0.562 163 V N 5.848 125.668 119.914 -0.158 0.000 2.617 163 V HA 0.151 4.287 4.120 0.027 0.000 0.298 163 V C -0.065 175.918 176.094 -0.186 0.000 1.048 163 V CA -0.837 61.325 62.300 -0.229 0.000 0.964 163 V CB 1.635 33.166 31.823 -0.486 0.000 1.004 163 V HN 0.647 nan 8.190 nan 0.000 0.466 164 E N 2.206 122.311 120.200 -0.158 0.000 2.414 164 E HA 0.081 4.447 4.350 0.027 0.000 0.263 164 E C 1.062 177.603 176.600 -0.097 0.000 1.000 164 E CA 0.099 56.435 56.400 -0.108 0.000 0.914 164 E CB 0.262 29.915 29.700 -0.078 0.000 0.948 164 E HN 0.501 nan 8.360 nan 0.000 0.444 165 R N 4.248 124.718 120.500 -0.049 0.000 2.113 165 R HA -0.175 4.181 4.340 0.027 0.000 0.244 165 R C -0.835 175.471 176.300 0.009 0.000 1.142 165 R CA 1.787 57.887 56.100 -0.001 0.000 0.953 165 R CB -0.886 29.431 30.300 0.028 0.000 0.860 165 R HN 0.460 nan 8.270 nan 0.000 0.438 166 P HA -0.110 nan 4.420 nan 0.000 0.218 166 P C 1.064 178.369 177.300 0.009 0.000 1.149 166 P CA 1.012 64.119 63.100 0.012 0.000 0.817 166 P CB 0.128 31.830 31.700 0.005 0.000 0.785 167 V N -1.207 118.684 119.914 -0.038 0.000 2.591 167 V HA -0.197 3.939 4.120 0.027 0.000 0.249 167 V C 2.402 178.455 176.094 -0.069 0.000 1.053 167 V CA 1.622 63.884 62.300 -0.063 0.000 1.068 167 V CB -1.272 30.458 31.823 -0.155 0.000 0.689 167 V HN 0.204 nan 8.190 nan 0.000 0.462 168 c N -0.222 118.320 118.600 -0.096 0.000 2.453 168 c HA -0.132 4.454 4.570 0.027 0.000 0.277 168 c C 2.755 176.979 174.090 0.223 0.000 1.262 168 c CA 1.148 57.483 56.329 0.009 0.000 1.718 168 c CB -0.820 41.708 42.510 0.029 0.000 2.031 168 c HN 0.568 nan 8.230 nan 0.000 0.480 169 K N 0.867 121.364 120.400 0.161 0.000 2.032 169 K HA -0.190 4.146 4.320 0.027 0.000 0.209 169 K C 1.199 177.886 176.600 0.144 0.000 1.048 169 K CA 1.858 58.240 56.287 0.159 0.000 0.927 169 K CB -0.247 32.315 32.500 0.103 0.000 0.712 169 K HN 0.443 nan 8.250 nan 0.000 0.441 170 D N -0.076 120.394 120.400 0.118 0.000 2.363 170 D HA -0.057 4.599 4.640 0.027 0.000 0.220 170 D C 1.468 177.857 176.300 0.149 0.000 0.994 170 D CA 0.718 54.785 54.000 0.111 0.000 0.890 170 D CB 0.310 41.160 40.800 0.084 0.000 0.906 170 D HN 0.291 nan 8.370 nan 0.000 0.530 171 S N -1.045 114.781 115.700 0.210 0.000 2.593 171 S HA 0.059 4.545 4.470 0.027 0.000 0.217 171 S C 0.807 175.558 174.600 0.250 0.000 0.966 171 S CA -0.138 58.223 58.200 0.268 0.000 0.914 171 S CB 0.414 63.881 63.200 0.446 0.000 0.776 171 S HN 0.047 nan 8.310 nan 0.000 0.523 172 T N 0.323 115.012 114.554 0.225 0.000 2.942 172 T HA 0.376 4.742 4.350 0.027 0.000 0.327 172 T C 0.083 174.863 174.700 0.133 0.000 1.360 172 T CA -0.820 61.400 62.100 0.199 0.000 1.055 172 T CB 1.275 70.312 68.868 0.281 0.000 1.261 172 T HN 0.111 nan 8.240 nan 0.000 0.485 173 R N 2.094 122.651 120.500 0.096 0.000 2.276 173 R HA 0.212 4.567 4.340 0.027 0.000 0.203 173 R C 0.699 177.014 176.300 0.025 0.000 1.017 173 R CA 0.404 56.536 56.100 0.053 0.000 1.010 173 R CB -0.201 30.120 30.300 0.036 0.000 0.900 173 R HN 0.548 nan 8.270 nan 0.000 0.469 174 I N 2.446 123.034 120.570 0.030 0.000 2.471 174 I HA 0.024 4.210 4.170 0.027 0.000 0.286 174 I C 0.779 176.871 176.117 -0.042 0.000 1.079 174 I CA -0.356 60.911 61.300 -0.054 0.000 1.398 174 I CB 0.549 38.461 38.000 -0.146 0.000 1.403 174 I HN -0.086 nan 8.210 nan 0.000 0.530 175 R N 7.544 127.997 120.500 -0.078 0.000 2.489 175 R HA 0.307 4.663 4.340 0.027 0.000 0.287 175 R C -0.448 175.817 176.300 -0.057 0.000 1.053 175 R CA 0.009 56.080 56.100 -0.048 0.000 1.036 175 R CB 0.351 30.615 30.300 -0.060 0.000 0.966 175 R HN 0.635 nan 8.270 nan 0.000 0.432 176 I N 0.513 121.092 120.570 0.015 0.000 2.750 176 I HA 0.648 4.834 4.170 0.027 0.000 0.308 176 I C -0.286 175.875 176.117 0.074 0.000 1.016 176 I CA -0.865 60.472 61.300 0.061 0.000 1.098 176 I CB 2.328 40.423 38.000 0.158 0.000 1.279 176 I HN 0.725 nan 8.210 nan 0.000 0.454 177 T N -1.209 113.404 114.554 0.098 0.000 2.905 177 T HA 0.351 4.717 4.350 0.027 0.000 0.283 177 T C 0.379 175.149 174.700 0.117 0.000 1.031 177 T CA -0.551 61.596 62.100 0.078 0.000 1.002 177 T CB 1.619 70.511 68.868 0.040 0.000 1.200 177 T HN 0.620 nan 8.240 nan 0.000 0.560 178 D N 0.360 120.808 120.400 0.080 0.000 2.348 178 D HA -0.018 4.637 4.640 0.027 0.000 0.216 178 D C 1.084 177.447 176.300 0.105 0.000 0.970 178 D CA 0.554 54.606 54.000 0.087 0.000 0.889 178 D CB -0.058 40.759 40.800 0.028 0.000 0.912 178 D HN 0.446 nan 8.370 nan 0.000 0.524 179 N N 0.172 118.931 118.700 0.099 0.000 2.383 179 N HA 0.052 4.808 4.740 0.027 0.000 0.192 179 N C 0.275 175.932 175.510 0.246 0.000 1.141 179 N CA 0.272 53.394 53.050 0.120 0.000 0.851 179 N CB 0.519 39.026 38.487 0.033 0.000 0.976 179 N HN 0.330 nan 8.380 nan 0.000 0.465 180 M N 0.032 119.800 119.600 0.280 0.000 2.572 180 M HA 0.509 5.005 4.480 0.027 0.000 0.299 180 M C -1.043 175.470 176.300 0.355 0.000 1.205 180 M CA -1.135 54.340 55.300 0.292 0.000 0.876 180 M CB 2.387 35.193 32.600 0.344 0.000 1.728 180 M HN -0.116 nan 8.290 nan 0.000 0.458 181 F N 0.081 120.134 119.950 0.171 0.000 2.613 181 F HA 0.921 5.465 4.527 0.028 0.000 0.314 181 F C -0.946 174.796 175.800 -0.097 0.000 1.075 181 F CA -1.438 56.567 58.000 0.008 0.000 0.945 181 F CB 0.941 39.850 39.000 -0.151 0.000 1.310 181 F HN 0.932 nan 8.300 nan 0.000 0.467 182 c N 1.706 120.266 118.600 -0.067 0.000 2.667 182 c HA 1.027 5.613 4.570 0.027 0.000 0.323 182 c C -0.490 173.498 174.090 -0.170 0.000 1.214 182 c CA -0.086 55.994 56.329 -0.415 0.000 1.721 182 c CB 0.735 42.624 42.510 -1.036 0.000 2.275 182 c HN 1.516 nan 8.230 nan 0.000 0.491 183 A N 1.346 124.106 122.820 -0.100 0.000 2.486 183 A HA 0.749 5.085 4.320 0.027 0.000 0.300 183 A C -1.538 176.106 177.584 0.100 0.000 1.048 183 A CA -0.435 51.589 52.037 -0.021 0.000 0.696 183 A CB 0.688 19.657 19.000 -0.050 0.000 1.278 183 A HN 0.883 nan 8.150 nan 0.000 0.405 184 Y N 1.077 121.479 120.300 0.170 0.000 2.301 184 Y HA 0.268 4.834 4.550 0.027 0.000 0.328 184 Y C 1.547 177.559 175.900 0.188 0.000 1.242 184 Y CA 0.070 58.257 58.100 0.146 0.000 1.323 184 Y CB 1.102 39.607 38.460 0.075 0.000 1.266 184 Y HN 0.753 nan 8.280 nan 0.000 0.527 185 K N 1.255 121.880 120.400 0.376 0.000 2.418 185 K HA -0.007 4.329 4.320 0.027 0.000 0.195 185 K C 0.082 176.774 176.600 0.154 0.000 1.035 185 K CA 0.229 56.692 56.287 0.294 0.000 1.003 185 K CB 0.006 32.654 32.500 0.246 0.000 0.793 185 K HN 0.631 nan 8.250 nan 0.000 0.494 186 K N 0.669 120.850 120.400 -0.366 0.000 2.239 186 K HA -0.270 4.066 4.320 0.027 0.000 0.548 186 K C -0.101 176.361 176.600 -0.230 0.000 2.173 186 K CA 1.180 57.159 56.287 -0.514 0.000 1.637 186 K CB -0.054 31.684 32.500 -1.270 0.000 1.787 186 K HN 0.200 nan 8.250 nan 0.000 0.739 187 R N -0.790 119.719 120.500 0.015 0.000 3.041 187 R HA 0.749 5.105 4.340 0.027 0.000 0.254 187 R C -0.528 175.939 176.300 0.279 0.000 1.244 187 R CA -0.733 55.485 56.100 0.197 0.000 1.023 187 R CB 2.013 32.358 30.300 0.075 0.000 1.332 187 R HN 0.875 nan 8.270 nan 0.000 0.463 188 G N 0.886 109.788 108.800 0.169 0.000 2.627 188 G HA2 0.253 4.229 3.960 0.027 0.000 0.680 188 G HA3 0.253 4.229 3.960 0.027 0.000 0.680 188 G C -1.889 173.070 174.900 0.098 0.000 1.341 188 G CA -0.413 44.765 45.100 0.130 0.000 0.835 188 G HN 0.636 nan 8.290 nan 0.000 0.643 189 D N -0.616 119.830 120.400 0.075 0.000 2.764 189 D HA 0.751 5.407 4.640 0.027 0.000 0.293 189 D C 0.166 176.508 176.300 0.070 0.000 1.287 189 D CA 0.676 54.721 54.000 0.075 0.000 0.768 189 D CB 1.190 42.015 40.800 0.042 0.000 1.288 189 D HN 1.383 nan 8.370 nan 0.000 0.426 190 A N 0.029 122.893 122.820 0.074 0.000 2.286 190 A HA 0.709 5.045 4.320 0.027 0.000 0.286 190 A C -0.180 177.423 177.584 0.030 0.000 1.097 190 A CA -0.272 51.800 52.037 0.057 0.000 0.821 190 A CB 0.783 19.813 19.000 0.050 0.000 1.076 190 A HN 0.628 nan 8.150 nan 0.000 0.490 191 c N -0.246 118.375 118.600 0.035 0.000 3.285 191 c HA 0.617 5.203 4.570 0.027 0.000 0.320 191 c C -0.470 173.646 174.090 0.044 0.000 1.411 191 c CA -0.523 55.826 56.329 0.034 0.000 1.429 191 c CB 1.182 43.712 42.510 0.033 0.000 1.812 191 c HN 0.994 nan 8.230 nan 0.000 0.454 192 E N 0.712 120.938 120.200 0.044 0.000 2.820 192 E HA 0.363 4.729 4.350 0.027 0.000 0.251 192 E C 0.932 177.563 176.600 0.051 0.000 0.944 192 E CA 2.043 58.473 56.400 0.051 0.000 0.955 192 E CB -0.170 29.556 29.700 0.043 0.000 0.904 192 E HN 1.220 nan 8.360 nan 0.000 0.513 193 G N 3.438 112.271 108.800 0.055 0.000 2.231 193 G HA2 -0.213 3.763 3.960 0.027 0.000 0.206 193 G HA3 -0.213 3.763 3.960 0.027 0.000 0.206 193 G C 0.669 175.608 174.900 0.066 0.000 0.996 193 G CA 0.111 45.239 45.100 0.047 0.000 0.645 193 G HN 0.539 nan 8.290 nan 0.000 0.498 194 D N 0.852 121.296 120.400 0.072 0.000 2.366 194 D HA 0.191 4.847 4.640 0.027 0.000 0.205 194 D C 1.333 177.686 176.300 0.088 0.000 1.022 194 D CA 0.635 54.684 54.000 0.080 0.000 0.868 194 D CB 0.212 41.053 40.800 0.068 0.000 0.953 194 D HN 0.336 nan 8.370 nan 0.000 0.514 195 S N -0.309 115.449 115.700 0.097 0.000 2.561 195 S HA 0.260 4.746 4.470 0.027 0.000 0.294 195 S C 1.597 176.243 174.600 0.077 0.000 1.294 195 S CA 0.891 59.171 58.200 0.133 0.000 1.055 195 S CB 0.878 64.246 63.200 0.281 0.000 0.819 195 S HN 0.483 nan 8.310 nan 0.000 0.503 196 G N 1.836 110.682 108.800 0.077 0.000 2.284 196 G HA2 -0.215 3.761 3.960 0.027 0.000 0.247 196 G HA3 -0.215 3.761 3.960 0.027 0.000 0.247 196 G C 0.488 175.458 174.900 0.116 0.000 1.012 196 G CA 0.106 45.238 45.100 0.054 0.000 0.618 196 G HN 1.171 nan 8.290 nan 0.000 0.521 197 G N 1.173 110.053 108.800 0.135 0.000 2.684 197 G HA2 0.540 4.516 3.960 0.027 0.000 0.255 197 G HA3 0.540 4.516 3.960 0.027 0.000 0.255 197 G C -1.805 173.227 174.900 0.220 0.000 1.219 197 G CA 0.048 45.250 45.100 0.171 0.000 0.901 197 G HN 0.463 nan 8.290 nan 0.000 0.548 198 P HA 0.358 nan 4.420 nan 0.000 0.285 198 P C -1.520 175.979 177.300 0.331 0.000 1.269 198 P CA -0.636 62.630 63.100 0.277 0.000 0.844 198 P CB 1.705 33.545 31.700 0.232 0.000 1.094 199 F N 3.627 123.703 119.950 0.210 0.000 2.382 199 F HA 0.390 4.933 4.527 0.027 0.000 0.361 199 F C -0.690 175.204 175.800 0.157 0.000 1.109 199 F CA -0.740 57.358 58.000 0.164 0.000 1.031 199 F CB 0.665 39.728 39.000 0.105 0.000 1.234 199 F HN 0.154 nan 8.300 nan 0.000 0.445 200 V N 3.997 123.916 119.914 0.009 0.000 2.881 200 V HA 0.707 4.843 4.120 0.027 0.000 0.316 200 V C -0.586 175.597 176.094 0.149 0.000 1.070 200 V CA -0.907 61.490 62.300 0.161 0.000 0.976 200 V CB 2.061 34.029 31.823 0.243 0.000 1.038 200 V HN 0.794 nan 8.190 nan 0.000 0.446 201 M N 2.390 122.149 119.600 0.266 0.000 2.446 201 M HA 0.507 5.003 4.480 0.027 0.000 0.294 201 M C -0.920 175.346 176.300 -0.058 0.000 1.158 201 M CA -0.539 54.833 55.300 0.119 0.000 0.899 201 M CB 2.684 35.336 32.600 0.088 0.000 1.687 201 M HN 0.826 nan 8.290 nan 0.000 0.455 202 K N 1.453 121.552 120.400 -0.503 0.000 2.253 202 K HA 0.370 4.706 4.320 0.027 0.000 0.277 202 K C 0.229 176.590 176.600 -0.398 0.000 1.053 202 K CA -0.152 55.583 56.287 -0.920 0.000 0.892 202 K CB 1.502 33.065 32.500 -1.563 0.000 1.102 202 K HN 0.732 nan 8.250 nan 0.000 0.469 203 S N 3.836 119.418 115.700 -0.197 0.000 2.110 203 S HA -0.171 4.315 4.470 0.027 0.000 0.152 203 S C 0.758 175.286 174.600 -0.120 0.000 1.404 203 S CA 1.234 59.397 58.200 -0.061 0.000 2.390 203 S CB -0.435 62.846 63.200 0.136 0.000 0.276 203 S HN 1.048 nan 8.310 nan 0.000 0.349 204 N N 0.892 119.588 118.700 -0.008 0.000 2.300 204 N HA -0.352 4.403 4.740 0.027 0.000 0.235 204 N C -0.418 175.075 175.510 -0.029 0.000 1.305 204 N CA 1.022 54.072 53.050 0.000 0.000 0.781 204 N CB -1.544 36.968 38.487 0.042 0.000 1.217 204 N HN 0.608 nan 8.380 nan 0.000 0.603 205 N N -1.242 117.414 118.700 -0.073 0.000 2.714 205 N HA -0.182 4.574 4.740 0.027 0.000 0.250 205 N C -0.726 174.684 175.510 -0.168 0.000 1.117 205 N CA 1.322 54.292 53.050 -0.133 0.000 0.719 205 N CB -0.991 37.446 38.487 -0.083 0.000 1.081 205 N HN 0.655 nan 8.380 nan 0.000 0.557 206 R N -1.038 119.358 120.500 -0.175 0.000 2.668 206 R HA 0.397 4.753 4.340 0.027 0.000 0.279 206 R C -0.284 175.781 176.300 -0.392 0.000 0.976 206 R CA -0.561 55.396 56.100 -0.237 0.000 0.978 206 R CB 0.794 30.904 30.300 -0.316 0.000 1.133 206 R HN 0.057 nan 8.270 nan 0.000 0.484 207 W N 1.813 122.937 121.300 -0.294 0.000 2.316 207 W HA 0.276 4.952 4.660 0.026 0.000 0.311 207 W C -0.560 175.612 176.519 -0.579 0.000 1.217 207 W CA 0.079 57.246 57.345 -0.296 0.000 1.199 207 W CB 0.594 29.933 29.460 -0.202 0.000 1.202 207 W HN 0.381 nan 8.180 nan 0.000 0.528 208 Y N 1.318 121.636 120.300 0.030 0.000 2.409 208 Y HA 0.222 4.787 4.550 0.026 0.000 0.343 208 Y C 0.064 175.971 175.900 0.011 0.000 0.973 208 Y CA -1.412 56.673 58.100 -0.025 0.000 1.064 208 Y CB 1.902 40.350 38.460 -0.019 0.000 1.207 208 Y HN 0.310 nan 8.280 nan 0.000 0.452 209 Q N 3.513 123.399 119.800 0.144 0.000 2.377 209 Q HA 0.233 4.589 4.340 0.027 0.000 0.249 209 Q C -0.053 176.096 176.000 0.248 0.000 1.005 209 Q CA -0.441 55.458 55.803 0.161 0.000 0.912 209 Q CB 0.657 29.442 28.738 0.079 0.000 1.223 209 Q HN 0.754 nan 8.270 nan 0.000 0.459 210 M N 1.969 121.758 119.600 0.315 0.000 2.394 210 M HA 0.266 4.762 4.480 0.027 0.000 0.266 210 M C 0.790 177.301 176.300 0.352 0.000 1.098 210 M CA 0.622 56.073 55.300 0.252 0.000 1.149 210 M CB -0.133 32.546 32.600 0.132 0.000 1.369 210 M HN 0.580 nan 8.290 nan 0.000 0.450 211 G N 0.045 109.125 108.800 0.467 0.000 2.798 211 G HA2 0.766 4.742 3.960 0.027 0.000 0.286 211 G HA3 0.766 4.742 3.960 0.027 0.000 0.286 211 G C -1.405 173.714 174.900 0.364 0.000 1.389 211 G CA -0.576 44.763 45.100 0.399 0.000 0.894 211 G HN 0.145 nan 8.290 nan 0.000 0.488 212 I N 0.340 121.085 120.570 0.291 0.000 2.534 212 I HA 0.232 4.418 4.170 0.027 0.000 0.288 212 I C -0.216 176.009 176.117 0.181 0.000 1.077 212 I CA -0.964 60.487 61.300 0.252 0.000 1.051 212 I CB 2.482 40.592 38.000 0.184 0.000 1.234 212 I HN 0.154 nan 8.210 nan 0.000 0.425 213 V N 4.928 124.937 119.914 0.160 0.000 2.475 213 V HA -0.047 4.089 4.120 0.027 0.000 0.292 213 V C 0.937 177.006 176.094 -0.042 0.000 1.003 213 V CA 0.815 63.035 62.300 -0.132 0.000 1.120 213 V CB 0.776 32.595 31.823 -0.007 0.000 0.937 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.377 120.981 115.700 -0.159 0.000 2.877 214 S HA 0.304 4.790 4.470 0.027 0.000 0.230 214 S C 0.063 174.761 174.600 0.163 0.000 0.999 214 S CA 0.126 58.409 58.200 0.137 0.000 0.866 214 S CB 0.488 63.815 63.200 0.210 0.000 0.819 214 S HN 0.889 nan 8.310 nan 0.000 0.607 215 W N -0.336 120.882 121.300 -0.138 0.000 2.937 215 W HA 0.628 5.309 4.660 0.035 0.000 0.360 215 W C -0.621 175.908 176.519 0.017 0.000 1.215 215 W CA -0.544 56.734 57.345 -0.112 0.000 1.183 215 W CB 0.302 29.668 29.460 -0.157 0.000 1.458 215 W HN 0.532 nan 8.180 nan 0.000 0.574 216 G N 0.422 109.325 108.800 0.171 0.000 2.523 216 G HA2 0.468 4.444 3.960 0.027 0.000 0.291 216 G HA3 0.468 4.444 3.960 0.027 0.000 0.291 216 G C -2.006 173.032 174.900 0.231 0.000 1.450 216 G CA -0.874 44.259 45.100 0.055 0.000 0.790 216 G HN 0.490 nan 8.290 nan 0.000 0.496 220 c N 1.137 119.746 118.600 0.015 0.000 2.814 220 c HA 0.768 5.354 4.570 0.027 0.000 0.242 220 c C 0.201 174.292 174.090 0.002 0.000 1.704 220 c CA -0.542 55.792 56.329 0.009 0.000 1.608 220 c CB -1.656 40.864 42.510 0.018 0.000 2.939 220 c HN 0.527 nan 8.230 nan 0.000 0.512 221 R N 0.386 120.856 120.500 -0.049 0.000 3.329 221 R HA 0.099 4.454 4.340 0.027 0.000 0.251 221 R C -2.088 174.154 176.300 -0.096 0.000 1.023 221 R CA -0.464 55.605 56.100 -0.051 0.000 1.009 221 R CB 0.726 31.005 30.300 -0.035 0.000 1.250 221 R HN 0.255 nan 8.270 nan 0.000 0.518 222 D N 0.204 120.562 120.400 -0.070 0.000 2.455 222 D HA 0.336 4.992 4.640 0.027 0.000 0.241 222 D C 1.407 177.637 176.300 -0.116 0.000 1.138 222 D CA 2.076 56.024 54.000 -0.086 0.000 0.877 222 D CB 0.523 41.301 40.800 -0.037 0.000 1.187 222 D HN 0.745 nan 8.370 nan 0.000 0.451 223 G N 1.108 109.796 108.800 -0.187 0.000 2.225 223 G HA2 -0.258 3.718 3.960 0.027 0.000 0.254 223 G HA3 -0.258 3.718 3.960 0.027 0.000 0.254 223 G C 0.221 174.954 174.900 -0.277 0.000 0.988 223 G CA 0.072 45.081 45.100 -0.153 0.000 0.625 223 G HN 0.400 nan 8.290 nan 0.000 0.527 224 K N -0.238 119.912 120.400 -0.416 0.000 2.208 224 K HA 0.781 5.117 4.320 0.027 0.000 0.247 224 K C -0.807 175.362 176.600 -0.719 0.000 0.953 224 K CA -0.666 55.419 56.287 -0.336 0.000 0.837 224 K CB 1.529 33.961 32.500 -0.112 0.000 1.131 224 K HN 0.257 nan 8.250 nan 0.000 0.431 225 Y N -1.429 118.820 120.300 -0.086 0.000 2.576 225 Y HA 0.471 5.036 4.550 0.026 0.000 0.346 225 Y C 0.813 176.483 175.900 -0.383 0.000 1.018 225 Y CA -1.169 56.792 58.100 -0.232 0.000 1.050 225 Y CB 1.945 40.196 38.460 -0.349 0.000 1.280 225 Y HN 0.686 nan 8.280 nan 0.000 0.474 226 G N 0.895 109.584 108.800 -0.184 0.000 2.395 226 G HA2 0.497 4.473 3.960 0.027 0.000 0.283 226 G HA3 0.497 4.473 3.960 0.027 0.000 0.283 226 G C -1.488 173.033 174.900 -0.632 0.000 1.178 226 G CA -0.212 44.696 45.100 -0.319 0.000 0.837 226 G HN 0.325 nan 8.290 nan 0.000 0.518 227 F N 0.205 119.662 119.950 -0.822 0.000 2.450 227 F HA 0.579 5.123 4.527 0.030 0.000 0.332 227 F C -0.463 174.821 175.800 -0.860 0.000 1.093 227 F CA -0.400 57.118 58.000 -0.803 0.000 1.003 227 F CB 2.046 40.258 39.000 -1.312 0.000 1.151 227 F HN 0.306 nan 8.300 nan 0.000 0.474 228 Y N -0.344 119.613 120.300 -0.573 0.000 2.477 228 Y HA 0.388 4.955 4.550 0.028 0.000 0.347 228 Y C 0.072 175.678 175.900 -0.489 0.000 0.981 228 Y CA -1.619 56.089 58.100 -0.654 0.000 1.033 228 Y CB 1.555 39.252 38.460 -1.272 0.000 1.245 228 Y HN 0.395 nan 8.280 nan 0.000 0.455 229 T N 2.859 117.394 114.554 -0.030 0.000 2.817 229 T HA -0.042 4.324 4.350 0.027 0.000 0.295 229 T C -0.095 174.723 174.700 0.197 0.000 0.958 229 T CA -0.045 62.118 62.100 0.106 0.000 1.157 229 T CB -0.328 68.623 68.868 0.138 0.000 0.898 229 T HN 0.454 nan 8.240 nan 0.000 0.536 230 H N 4.729 123.921 119.070 0.203 0.000 3.289 230 H HA 0.085 4.657 4.556 0.026 0.000 0.248 230 H C 1.034 176.520 175.328 0.264 0.000 1.175 230 H CA -0.487 55.778 56.048 0.361 0.000 1.496 230 H CB -0.120 29.828 29.762 0.310 0.000 1.571 230 H HN 0.395 nan 8.280 nan 0.000 0.495 231 V N 6.229 126.413 119.914 0.451 0.000 2.343 231 V HA -0.281 3.855 4.120 0.027 0.000 0.247 231 V C 2.200 178.523 176.094 0.381 0.000 1.051 231 V CA 1.817 64.333 62.300 0.361 0.000 1.036 231 V CB -0.894 31.110 31.823 0.301 0.000 0.654 231 V HN 0.592 nan 8.190 nan 0.000 0.451 232 F N 1.388 121.549 119.950 0.353 0.000 2.075 232 F HA -0.168 4.375 4.527 0.027 0.000 0.297 232 F C 2.596 178.484 175.800 0.147 0.000 1.113 232 F CA 1.741 59.880 58.000 0.232 0.000 1.218 232 F CB -0.404 38.736 39.000 0.232 0.000 0.984 232 F HN -0.045 nan 8.300 nan 0.000 0.472 233 R N 0.123 120.637 120.500 0.024 0.000 2.139 233 R HA -0.150 4.206 4.340 0.027 0.000 0.243 233 R C 1.716 177.924 176.300 -0.154 0.000 1.145 233 R CA 1.671 57.621 56.100 -0.249 0.000 0.976 233 R CB -0.556 29.525 30.300 -0.366 0.000 0.866 233 R HN 0.378 nan 8.270 nan 0.000 0.449 234 L N 0.083 121.300 121.223 -0.010 0.000 2.700 234 L HA 0.140 4.496 4.340 0.027 0.000 0.234 234 L C 1.936 178.888 176.870 0.137 0.000 1.156 234 L CA -0.056 54.838 54.840 0.090 0.000 0.946 234 L CB 0.001 42.138 42.059 0.131 0.000 1.216 234 L HN 0.045 nan 8.230 nan 0.000 0.493 235 K N 0.833 121.220 120.400 -0.022 0.000 2.147 235 K HA -0.156 4.179 4.320 0.027 0.000 0.205 235 K C 1.826 178.401 176.600 -0.041 0.000 1.049 235 K CA 1.010 57.281 56.287 -0.026 0.000 0.936 235 K CB 0.312 32.748 32.500 -0.105 0.000 0.722 235 K HN 0.088 nan 8.250 nan 0.000 0.446 236 K N -0.028 120.339 120.400 -0.056 0.000 2.097 236 K HA -0.195 4.141 4.320 0.027 0.000 0.206 236 K C 1.620 178.217 176.600 -0.006 0.000 1.049 236 K CA 1.296 57.556 56.287 -0.045 0.000 0.933 236 K CB -0.729 31.750 32.500 -0.036 0.000 0.717 236 K HN 0.394 nan 8.250 nan 0.000 0.442 237 W N 1.963 123.226 121.300 -0.062 0.000 2.379 237 W HA -0.073 4.605 4.660 0.030 0.000 0.307 237 W C 1.772 178.213 176.519 -0.129 0.000 1.200 237 W CA 1.167 58.466 57.345 -0.077 0.000 1.297 237 W CB -0.345 29.115 29.460 0.000 0.000 1.140 237 W HN -0.066 nan 8.180 nan 0.000 0.507 238 I N 0.662 121.121 120.570 -0.187 0.000 2.163 238 I HA -0.407 3.779 4.170 0.027 0.000 0.243 238 I C 2.509 178.276 176.117 -0.583 0.000 1.085 238 I CA 1.955 62.970 61.300 -0.475 0.000 1.347 238 I CB -0.892 37.026 38.000 -0.138 0.000 1.044 238 I HN 0.107 nan 8.210 nan 0.000 0.408 239 Q N 0.410 119.987 119.800 -0.370 0.000 2.124 239 Q HA -0.233 4.123 4.340 0.027 0.000 0.202 239 Q C 2.264 178.017 176.000 -0.412 0.000 0.977 239 Q CA 1.349 56.941 55.803 -0.352 0.000 0.850 239 Q CB -0.120 28.495 28.738 -0.205 0.000 0.901 239 Q HN 0.390 nan 8.270 nan 0.000 0.429 240 K N 0.510 120.668 120.400 -0.403 0.000 2.002 240 K HA -0.163 4.173 4.320 0.027 0.000 0.209 240 K C 1.984 178.272 176.600 -0.519 0.000 1.048 240 K CA 1.494 57.563 56.287 -0.364 0.000 0.930 240 K CB -0.092 32.240 32.500 -0.280 0.000 0.714 240 K HN 0.050 nan 8.250 nan 0.000 0.438 241 V N 1.985 121.412 119.914 -0.811 0.000 2.252 241 V HA -0.292 3.844 4.120 0.027 0.000 0.249 241 V C 2.425 177.850 176.094 -1.115 0.000 1.056 241 V CA 2.004 63.720 62.300 -0.973 0.000 1.022 241 V CB -0.377 30.628 31.823 -1.363 0.000 0.641 241 V HN 0.348 nan 8.190 nan 0.000 0.445 242 I N -0.162 119.651 120.570 -1.262 0.000 2.286 242 I HA -0.206 3.980 4.170 0.027 0.000 0.248 242 I C 2.302 177.773 176.117 -1.075 0.000 1.115 242 I CA 1.505 61.910 61.300 -1.492 0.000 1.392 242 I CB -0.463 36.784 38.000 -1.255 0.000 1.065 242 I HN 0.362 nan 8.210 nan 0.000 0.418 243 D N 0.393 120.438 120.400 -0.590 0.000 2.084 243 D HA -0.216 4.440 4.640 0.027 0.000 0.196 243 D C 2.128 178.414 176.300 -0.024 0.000 0.985 243 D CA 1.462 55.317 54.000 -0.241 0.000 0.826 243 D CB -0.270 40.434 40.800 -0.161 0.000 0.978 243 D HN 0.516 nan 8.370 nan 0.000 0.456 244 Q N -0.454 119.290 119.800 -0.093 0.000 2.096 244 Q HA -0.068 4.288 4.340 0.027 0.000 0.197 244 Q C -0.199 176.017 176.000 0.359 0.000 0.964 244 Q CA 0.508 56.372 55.803 0.102 0.000 0.838 244 Q CB 0.154 28.889 28.738 -0.004 0.000 0.906 244 Q HN 0.096 nan 8.270 nan 0.000 0.444 245 F N 0.000 119.883 119.950 -0.112 0.000 2.286 245 F HA 0.000 4.543 4.527 0.026 0.000 0.279 245 F CA 0.000 58.004 58.000 0.006 0.000 1.383 245 F CB 0.000 39.087 39.000 0.145 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574