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 1dgw_1_A DATA FIRST_RESID 46 DATA SEQUENCE NNPYLFRSNK FLTLFKNQHG SLRLLQRFNE DTEKLENLRD YRVLEYCSKP DATA SEQUENCE NTLLLPHHSD SDLLVLVLEG QAILVLVNPD GRDTYKLDQG DAIKIQAGTP DATA SEQUENCE FYLINPDNNQ NLRILKFAIT FRRPGTVEDF FLSSTKRLPS YLSAFSKNFL DATA SEQUENCE EASYDSPYDE IEQTLLQEEQ EGVIVKMP 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.475 175.510 -0.058 0.000 1.280 46 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 46 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 47 N N 1.205 119.857 118.700 -0.081 0.000 2.399 47 N HA 0.362 5.109 4.740 0.012 0.000 0.280 47 N C -2.328 173.052 175.510 -0.218 0.000 1.008 47 N CA -1.537 51.452 53.050 -0.101 0.000 0.894 47 N CB 2.035 40.510 38.487 -0.019 0.000 1.273 47 N HN 0.249 nan 8.380 nan 0.000 0.486 48 P HA 0.058 nan 4.420 nan 0.000 0.241 48 P C 0.005 176.985 177.300 -0.534 0.000 1.191 48 P CA 0.563 63.363 63.100 -0.500 0.000 0.771 48 P CB 0.107 31.473 31.700 -0.556 0.000 0.929 49 Y N -0.761 119.533 120.300 -0.010 0.000 2.449 49 Y HA 0.290 4.846 4.550 0.010 0.000 0.254 49 Y C 1.086 177.100 175.900 0.191 0.000 1.140 49 Y CA -0.756 57.426 58.100 0.136 0.000 1.272 49 Y CB -0.063 38.457 38.460 0.100 0.000 1.114 49 Y HN -0.111 nan 8.280 nan 0.000 0.525 50 L N 0.155 121.417 121.223 0.066 0.000 2.307 50 L HA 0.515 4.862 4.340 0.012 0.000 0.282 50 L C -1.559 175.227 176.870 -0.140 0.000 1.051 50 L CA -0.501 54.393 54.840 0.090 0.000 0.804 50 L CB 0.475 42.551 42.059 0.028 0.000 1.197 50 L HN -0.071 nan 8.230 nan 0.000 0.431 51 F N 4.614 124.641 119.950 0.128 0.000 2.716 51 F HA 0.510 5.045 4.527 0.013 0.000 0.354 51 F C 0.103 175.981 175.800 0.131 0.000 1.168 51 F CA -0.848 57.219 58.000 0.111 0.000 1.045 51 F CB 0.800 39.872 39.000 0.120 0.000 1.311 51 F HN 0.331 nan 8.300 nan 0.000 0.477 52 R N 0.497 121.124 120.500 0.211 0.000 2.774 52 R HA 0.142 4.489 4.340 0.012 0.000 0.269 52 R C 1.451 177.908 176.300 0.262 0.000 1.068 52 R CA 0.450 56.663 56.100 0.189 0.000 1.180 52 R CB 0.535 30.901 30.300 0.110 0.000 1.077 52 R HN 0.705 nan 8.270 nan 0.000 0.513 53 S N 0.529 116.366 115.700 0.229 0.000 2.469 53 S HA -0.161 4.316 4.470 0.012 0.000 0.238 53 S C 1.130 175.891 174.600 0.268 0.000 0.998 53 S CA 1.166 59.523 58.200 0.263 0.000 0.957 53 S CB -0.278 62.986 63.200 0.107 0.000 0.764 53 S HN 0.725 nan 8.310 nan 0.000 0.514 54 N N 1.153 119.963 118.700 0.184 0.000 2.362 54 N HA 0.056 4.803 4.740 0.012 0.000 0.204 54 N C 0.397 175.994 175.510 0.144 0.000 1.166 54 N CA -0.067 53.068 53.050 0.141 0.000 0.831 54 N CB -0.107 38.430 38.487 0.083 0.000 1.008 54 N HN 0.479 nan 8.380 nan 0.000 0.472 55 K N -0.227 120.291 120.400 0.196 0.000 2.414 55 K HA 0.199 4.526 4.320 0.012 0.000 0.204 55 K C -0.830 175.789 176.600 0.032 0.000 1.026 55 K CA -0.238 56.115 56.287 0.110 0.000 1.108 55 K CB 0.403 32.985 32.500 0.137 0.000 0.855 55 K HN 0.003 nan 8.250 nan 0.000 0.517 56 F N 1.746 121.729 119.950 0.055 0.000 2.415 56 F HA 0.314 4.849 4.527 0.013 0.000 0.348 56 F C 0.196 176.011 175.800 0.025 0.000 1.119 56 F CA -0.969 57.053 58.000 0.036 0.000 1.069 56 F CB 0.794 39.819 39.000 0.041 0.000 1.124 56 F HN -0.212 nan 8.300 nan 0.000 0.472 57 L N 2.513 123.827 121.223 0.151 0.000 2.375 57 L HA 0.453 4.800 4.340 0.012 0.000 0.271 57 L C 0.297 177.239 176.870 0.121 0.000 1.107 57 L CA -0.731 54.168 54.840 0.098 0.000 0.806 57 L CB 0.650 42.733 42.059 0.041 0.000 1.146 57 L HN 0.438 nan 8.230 nan 0.000 0.447 58 T N 2.837 117.438 114.554 0.078 0.000 2.729 58 T HA 0.299 4.657 4.350 0.012 0.000 0.296 58 T C 1.339 176.080 174.700 0.067 0.000 0.928 58 T CA -0.259 61.881 62.100 0.067 0.000 1.045 58 T CB 0.619 69.498 68.868 0.018 0.000 0.902 58 T HN 0.456 nan 8.240 nan 0.000 0.500 59 L N 2.958 124.245 121.223 0.108 0.000 2.049 59 L HA 0.333 4.680 4.340 0.012 0.000 0.203 59 L C 0.466 177.428 176.870 0.153 0.000 1.074 59 L CA 0.900 55.808 54.840 0.113 0.000 0.749 59 L CB 0.049 42.191 42.059 0.138 0.000 0.907 59 L HN 0.539 nan 8.230 nan 0.000 0.439 60 F N 0.594 120.538 119.950 -0.011 0.000 2.641 60 F HA 0.431 4.965 4.527 0.012 0.000 0.308 60 F C -1.523 174.268 175.800 -0.014 0.000 1.105 60 F CA -1.171 56.805 58.000 -0.040 0.000 0.964 60 F CB 1.406 40.351 39.000 -0.092 0.000 1.294 60 F HN -0.086 nan 8.300 nan 0.000 0.442 61 K N 3.978 123.802 120.400 -0.959 0.000 2.762 61 K HA 0.352 4.679 4.320 0.012 0.000 0.272 61 K C -1.799 174.389 176.600 -0.687 0.000 1.093 61 K CA -0.856 55.091 56.287 -0.568 0.000 1.048 61 K CB 1.092 33.443 32.500 -0.249 0.000 1.304 61 K HN 0.654 nan 8.250 nan 0.000 0.511 62 N N 1.317 119.706 118.700 -0.519 0.000 2.671 62 N HA 0.029 4.776 4.740 0.012 0.000 0.303 62 N C 0.338 175.845 175.510 -0.004 0.000 1.277 62 N CA -0.826 52.088 53.050 -0.228 0.000 0.933 62 N CB 0.783 39.268 38.487 -0.002 0.000 1.190 62 N HN 0.663 nan 8.380 nan 0.000 0.600 63 Q N -1.403 118.445 119.800 0.080 0.000 2.452 63 Q HA 0.019 4.367 4.340 0.012 0.000 0.214 63 Q C -0.305 175.829 176.000 0.223 0.000 0.966 63 Q CA 1.086 56.964 55.803 0.125 0.000 0.964 63 Q CB -0.435 28.377 28.738 0.123 0.000 0.992 63 Q HN 0.599 nan 8.270 nan 0.000 0.517 64 H N -0.868 118.222 119.070 0.034 0.000 3.205 64 H HA 0.443 5.006 4.556 0.012 0.000 0.252 64 H C 0.433 175.789 175.328 0.048 0.000 1.015 64 H CA 0.611 56.692 56.048 0.054 0.000 1.192 64 H CB 1.748 31.564 29.762 0.090 0.000 1.474 64 H HN 0.395 nan 8.280 nan 0.000 0.484 65 G N -0.837 108.064 108.800 0.168 0.000 2.348 65 G HA2 0.444 4.411 3.960 0.012 0.000 0.296 65 G HA3 0.444 4.411 3.960 0.012 0.000 0.296 65 G C -1.408 173.538 174.900 0.076 0.000 1.258 65 G CA -0.190 44.947 45.100 0.061 0.000 0.868 65 G HN 0.470 nan 8.290 nan 0.000 0.488 66 S N -1.674 114.035 115.700 0.014 0.000 2.567 66 S HA 0.703 5.180 4.470 0.012 0.000 0.270 66 S C -2.045 172.630 174.600 0.125 0.000 1.152 66 S CA -0.686 57.568 58.200 0.090 0.000 0.835 66 S CB 1.932 65.130 63.200 -0.003 0.000 1.115 66 S HN 1.819 nan 8.310 nan 0.000 0.459 67 L N 1.502 122.865 121.223 0.233 0.000 2.404 67 L HA 0.709 5.056 4.340 0.012 0.000 0.272 67 L C -0.827 176.165 176.870 0.203 0.000 0.980 67 L CA -0.292 54.714 54.840 0.277 0.000 0.836 67 L CB 1.466 43.726 42.059 0.335 0.000 1.238 67 L HN 0.883 nan 8.230 nan 0.000 0.408 68 R N 3.979 124.591 120.500 0.186 0.000 2.664 68 R HA 0.797 5.145 4.340 0.012 0.000 0.286 68 R C -1.439 175.092 176.300 0.386 0.000 0.967 68 R CA -0.846 55.395 56.100 0.236 0.000 0.933 68 R CB 1.967 32.338 30.300 0.117 0.000 1.146 68 R HN 0.530 nan 8.270 nan 0.000 0.468 69 L N 2.935 124.388 121.223 0.384 0.000 2.376 69 L HA 0.424 4.771 4.340 0.012 0.000 0.275 69 L C -1.479 175.357 176.870 -0.056 0.000 0.987 69 L CA -0.971 53.998 54.840 0.215 0.000 0.828 69 L CB 1.606 43.716 42.059 0.084 0.000 1.249 69 L HN 0.496 nan 8.230 nan 0.000 0.409 70 L N 4.678 125.604 121.223 -0.494 0.000 2.416 70 L HA 0.353 4.700 4.340 0.012 0.000 0.272 70 L C 0.367 176.892 176.870 -0.576 0.000 1.161 70 L CA 0.381 54.562 54.840 -1.099 0.000 0.845 70 L CB 0.916 42.181 42.059 -1.322 0.000 1.119 70 L HN 0.897 nan 8.230 nan 0.000 0.464 71 Q N 4.261 123.804 119.800 -0.429 0.000 2.524 71 Q HA 0.142 4.489 4.340 0.012 0.000 0.246 71 Q C -0.531 175.266 176.000 -0.338 0.000 1.063 71 Q CA -0.132 55.524 55.803 -0.245 0.000 0.945 71 Q CB 0.253 28.939 28.738 -0.087 0.000 1.292 71 Q HN 0.562 nan 8.270 nan 0.000 0.518 72 R N 0.939 121.321 120.500 -0.197 0.000 2.484 72 R HA -0.003 4.344 4.340 0.012 0.000 0.293 72 R C 0.322 176.586 176.300 -0.060 0.000 1.023 72 R CA -0.119 55.880 56.100 -0.169 0.000 1.037 72 R CB 0.115 30.386 30.300 -0.048 0.000 0.951 72 R HN 0.638 nan 8.270 nan 0.000 0.418 73 F N 1.788 121.747 119.950 0.016 0.000 2.154 73 F HA -0.252 4.281 4.527 0.010 0.000 0.301 73 F C 2.100 178.026 175.800 0.209 0.000 1.087 73 F CA 1.446 59.504 58.000 0.096 0.000 1.274 73 F CB -0.255 38.758 39.000 0.023 0.000 1.009 73 F HN 0.582 nan 8.300 nan 0.000 0.485 74 N N 0.081 118.960 118.700 0.298 0.000 2.322 74 N HA -0.045 4.702 4.740 0.012 0.000 0.216 74 N C 1.197 176.781 175.510 0.124 0.000 1.144 74 N CA 0.317 53.483 53.050 0.194 0.000 0.830 74 N CB -0.145 38.432 38.487 0.151 0.000 1.034 74 N HN 0.274 nan 8.380 nan 0.000 0.484 75 E N 1.574 121.851 120.200 0.128 0.000 2.001 75 E HA -0.142 4.215 4.350 0.012 0.000 0.195 75 E C 0.326 176.951 176.600 0.042 0.000 1.002 75 E CA 1.792 58.234 56.400 0.069 0.000 0.819 75 E CB -0.166 29.572 29.700 0.063 0.000 0.769 75 E HN 0.356 nan 8.360 nan 0.000 0.454 76 D N -1.242 119.177 120.400 0.031 0.000 2.339 76 D HA 0.114 4.761 4.640 0.012 0.000 0.217 76 D C -0.489 175.795 176.300 -0.025 0.000 1.050 76 D CA 0.450 54.442 54.000 -0.014 0.000 0.856 76 D CB 0.762 41.529 40.800 -0.055 0.000 0.922 76 D HN -0.016 nan 8.370 nan 0.000 0.518 77 T N -0.251 114.303 114.554 0.000 0.000 2.916 77 T HA 0.086 4.444 4.350 0.012 0.000 0.305 77 T C 0.093 174.808 174.700 0.025 0.000 1.119 77 T CA -0.715 61.373 62.100 -0.019 0.000 1.008 77 T CB 1.508 70.321 68.868 -0.091 0.000 1.129 77 T HN -0.034 nan 8.240 nan 0.000 0.480 78 E N 3.086 123.296 120.200 0.017 0.000 2.502 78 E HA 0.046 4.404 4.350 0.012 0.000 0.194 78 E C 0.670 177.306 176.600 0.059 0.000 1.062 78 E CA 0.384 56.807 56.400 0.040 0.000 0.867 78 E CB 0.059 29.777 29.700 0.029 0.000 0.888 78 E HN 0.683 nan 8.360 nan 0.000 0.510 79 K N 0.680 121.114 120.400 0.057 0.000 2.487 79 K HA 0.185 4.512 4.320 0.012 0.000 0.192 79 K C 1.067 177.770 176.600 0.172 0.000 1.027 79 K CA 0.225 56.578 56.287 0.111 0.000 1.054 79 K CB 0.353 32.920 32.500 0.113 0.000 0.824 79 K HN 0.127 nan 8.250 nan 0.000 0.510 80 L N 0.848 122.166 121.223 0.158 0.000 3.209 80 L HA 0.162 4.509 4.340 0.012 0.000 0.279 80 L C 1.189 178.156 176.870 0.161 0.000 1.301 80 L CA -0.169 54.782 54.840 0.184 0.000 1.004 80 L CB 0.595 42.805 42.059 0.253 0.000 1.402 80 L HN -0.044 nan 8.230 nan 0.000 0.577 81 E N 1.704 121.981 120.200 0.127 0.000 2.265 81 E HA -0.188 4.169 4.350 0.012 0.000 0.196 81 E C 1.801 178.472 176.600 0.117 0.000 0.996 81 E CA 1.278 57.745 56.400 0.112 0.000 0.832 81 E CB 0.124 29.874 29.700 0.083 0.000 0.756 81 E HN 0.559 nan 8.360 nan 0.000 0.491 82 N N 0.118 118.888 118.700 0.117 0.000 2.521 82 N HA -0.105 4.642 4.740 0.012 0.000 0.188 82 N C 0.997 176.624 175.510 0.194 0.000 1.146 82 N CA 0.462 53.589 53.050 0.127 0.000 0.893 82 N CB -0.019 38.524 38.487 0.093 0.000 0.975 82 N HN 0.293 nan 8.380 nan 0.000 0.451 83 L N 0.482 121.826 121.223 0.201 0.000 2.857 83 L HA 0.283 4.631 4.340 0.012 0.000 0.249 83 L C 2.091 179.199 176.870 0.396 0.000 1.172 83 L CA -0.248 54.778 54.840 0.309 0.000 0.980 83 L CB 0.174 42.242 42.059 0.015 0.000 1.299 83 L HN 0.108 nan 8.230 nan 0.000 0.535 84 R N -0.764 119.880 120.500 0.239 0.000 2.152 84 R HA -0.118 4.229 4.340 0.012 0.000 0.232 84 R C 0.630 176.967 176.300 0.061 0.000 1.117 84 R CA 1.491 57.684 56.100 0.156 0.000 0.981 84 R CB -0.267 30.089 30.300 0.094 0.000 0.870 84 R HN 0.161 nan 8.270 nan 0.000 0.451 85 D N -0.477 119.892 120.400 -0.052 0.000 2.340 85 D HA 0.031 4.679 4.640 0.012 0.000 0.220 85 D C -0.536 175.504 176.300 -0.434 0.000 1.039 85 D CA 0.475 54.312 54.000 -0.270 0.000 0.866 85 D CB 0.105 40.672 40.800 -0.389 0.000 0.913 85 D HN 0.232 nan 8.370 nan 0.000 0.523 86 Y N 0.420 120.743 120.300 0.038 0.000 2.387 86 Y HA 0.499 5.054 4.550 0.008 0.000 0.336 86 Y C 0.814 176.660 175.900 -0.089 0.000 1.067 86 Y CA -0.772 57.272 58.100 -0.094 0.000 1.114 86 Y CB 1.249 39.718 38.460 0.015 0.000 1.208 86 Y HN -0.440 nan 8.280 nan 0.000 0.458 87 R N 1.407 121.811 120.500 -0.160 0.000 2.686 87 R HA 0.673 5.020 4.340 0.012 0.000 0.283 87 R C -1.675 174.530 176.300 -0.159 0.000 0.978 87 R CA -1.140 54.844 56.100 -0.193 0.000 0.897 87 R CB 2.123 32.327 30.300 -0.159 0.000 1.192 87 R HN 0.483 nan 8.270 nan 0.000 0.457 88 V N 4.025 123.885 119.914 -0.089 0.000 2.459 88 V HA 0.553 4.681 4.120 0.012 0.000 0.295 88 V C -0.421 175.804 176.094 0.219 0.000 1.029 88 V CA -0.729 61.673 62.300 0.170 0.000 0.874 88 V CB 1.769 33.758 31.823 0.277 0.000 0.985 88 V HN 0.470 nan 8.190 nan 0.000 0.438 89 L N 3.410 124.826 121.223 0.322 0.000 2.309 89 L HA 0.681 5.028 4.340 0.012 0.000 0.261 89 L C -0.355 176.718 176.870 0.338 0.000 1.021 89 L CA -0.385 54.676 54.840 0.369 0.000 0.823 89 L CB 1.994 44.206 42.059 0.254 0.000 1.366 89 L HN 0.697 nan 8.230 nan 0.000 0.423 90 E N 0.513 120.860 120.200 0.245 0.000 2.244 90 E HA 0.265 4.623 4.350 0.012 0.000 0.260 90 E C -2.000 174.691 176.600 0.152 0.000 0.884 90 E CA -0.662 55.797 56.400 0.098 0.000 0.777 90 E CB 1.356 30.936 29.700 -0.201 0.000 1.197 90 E HN 0.502 nan 8.360 nan 0.000 0.416 91 Y N 4.526 124.879 120.300 0.088 0.000 2.367 91 Y HA 0.427 4.984 4.550 0.012 0.000 0.342 91 Y C -1.246 174.700 175.900 0.077 0.000 0.979 91 Y CA -0.899 57.265 58.100 0.106 0.000 1.161 91 Y CB 0.883 39.433 38.460 0.151 0.000 1.155 91 Y HN 0.558 nan 8.280 nan 0.000 0.503 92 C N 6.346 125.262 119.300 -0.641 0.000 2.340 92 C HA 0.826 5.293 4.460 0.012 0.000 0.323 92 C C -0.767 173.858 174.990 -0.607 0.000 1.260 92 C CA -0.148 58.571 59.018 -0.498 0.000 1.464 92 C CB -0.506 27.096 27.740 -0.230 0.000 2.156 92 C HN 0.960 nan 8.230 nan 0.000 0.476 93 S N 5.029 120.464 115.700 -0.441 0.000 2.588 93 S HA 0.665 5.142 4.470 0.012 0.000 0.275 93 S C -1.270 173.289 174.600 -0.068 0.000 1.130 93 S CA -0.807 57.270 58.200 -0.205 0.000 0.855 93 S CB 1.323 64.473 63.200 -0.083 0.000 1.116 93 S HN 0.756 nan 8.310 nan 0.000 0.472 94 K N 0.509 120.892 120.400 -0.027 0.000 2.148 94 K HA 0.546 4.873 4.320 0.012 0.000 0.239 94 K C -2.749 173.850 176.600 -0.002 0.000 1.018 94 K CA -2.349 53.917 56.287 -0.034 0.000 0.923 94 K CB 0.185 32.635 32.500 -0.083 0.000 1.117 94 K HN 0.373 nan 8.250 nan 0.000 0.477 95 P HA -0.093 nan 4.420 nan 0.000 0.266 95 P C -1.013 176.304 177.300 0.027 0.000 1.193 95 P CA 0.732 63.839 63.100 0.013 0.000 0.770 95 P CB 0.082 31.781 31.700 -0.001 0.000 0.836 96 N N -1.382 117.351 118.700 0.055 0.000 2.725 96 N HA -0.148 4.599 4.740 0.012 0.000 0.251 96 N C -0.567 175.007 175.510 0.106 0.000 1.031 96 N CA 0.593 53.686 53.050 0.072 0.000 0.720 96 N CB -1.326 37.193 38.487 0.054 0.000 0.930 96 N HN 0.550 nan 8.380 nan 0.000 0.543 97 T N -1.699 112.935 114.554 0.133 0.000 2.907 97 T HA 0.735 5.093 4.350 0.012 0.000 0.292 97 T C -0.326 174.485 174.700 0.185 0.000 1.043 97 T CA -1.049 61.161 62.100 0.184 0.000 1.003 97 T CB 2.806 71.806 68.868 0.219 0.000 1.084 97 T HN 0.297 nan 8.240 nan 0.000 0.483 98 L N 1.885 123.211 121.223 0.172 0.000 2.438 98 L HA 0.733 5.081 4.340 0.012 0.000 0.270 98 L C -1.381 175.568 176.870 0.131 0.000 0.972 98 L CA -1.306 53.631 54.840 0.162 0.000 0.831 98 L CB 1.727 43.859 42.059 0.122 0.000 1.273 98 L HN 0.731 nan 8.230 nan 0.000 0.405 99 L N 5.093 126.393 121.223 0.127 0.000 2.418 99 L HA 0.353 4.700 4.340 0.012 0.000 0.274 99 L C -0.219 176.673 176.870 0.038 0.000 1.135 99 L CA 0.373 55.232 54.840 0.032 0.000 0.870 99 L CB 0.410 42.368 42.059 -0.167 0.000 1.154 99 L HN 0.682 nan 8.230 nan 0.000 0.462 100 L N 6.179 127.423 121.223 0.035 0.000 2.473 100 L HA 0.155 4.502 4.340 0.012 0.000 0.265 100 L C -1.809 175.110 176.870 0.081 0.000 1.243 100 L CA -1.569 53.301 54.840 0.051 0.000 0.822 100 L CB -0.241 41.861 42.059 0.071 0.000 1.101 100 L HN 0.553 nan 8.230 nan 0.000 0.507 101 P HA 0.087 nan 4.420 nan 0.000 0.271 101 P C -1.205 176.105 177.300 0.016 0.000 1.233 101 P CA 0.512 63.650 63.100 0.062 0.000 0.764 101 P CB 0.346 32.072 31.700 0.043 0.000 0.825 102 H N 1.046 119.893 119.070 -0.372 0.000 3.037 102 H HA 0.380 4.943 4.556 0.012 0.000 0.336 102 H C -1.438 173.759 175.328 -0.219 0.000 1.323 102 H CA -0.762 55.002 56.048 -0.474 0.000 1.159 102 H CB 1.062 29.918 29.762 -1.510 0.000 1.882 102 H HN 0.518 nan 8.280 nan 0.000 0.535 103 H N 0.424 119.368 119.070 -0.211 0.000 2.731 103 H HA 0.699 5.261 4.556 0.011 0.000 0.368 103 H C -1.223 174.112 175.328 0.011 0.000 1.168 103 H CA -0.686 55.290 56.048 -0.120 0.000 1.181 103 H CB 2.309 32.063 29.762 -0.013 0.000 1.743 103 H HN 0.531 nan 8.280 nan 0.000 0.547 104 S N -0.336 115.402 115.700 0.063 0.000 2.689 104 S HA 0.134 4.612 4.470 0.012 0.000 0.306 104 S C 0.296 174.959 174.600 0.105 0.000 1.104 104 S CA -0.387 57.852 58.200 0.065 0.000 0.973 104 S CB 1.046 64.314 63.200 0.114 0.000 1.121 104 S HN 0.802 nan 8.310 nan 0.000 0.523 105 D N 0.676 121.107 120.400 0.053 0.000 2.339 105 D HA 0.182 4.829 4.640 0.012 0.000 0.217 105 D C 0.106 176.270 176.300 -0.227 0.000 1.050 105 D CA -0.010 53.968 54.000 -0.036 0.000 0.856 105 D CB -0.072 40.704 40.800 -0.040 0.000 0.922 105 D HN 0.199 nan 8.370 nan 0.000 0.518 106 S N -0.322 115.307 115.700 -0.117 0.000 2.671 106 S HA 0.372 4.849 4.470 0.012 0.000 0.299 106 S C -0.635 173.998 174.600 0.054 0.000 1.116 106 S CA -0.971 57.153 58.200 -0.126 0.000 0.912 106 S CB 1.932 65.064 63.200 -0.115 0.000 1.130 106 S HN -0.012 nan 8.310 nan 0.000 0.501 107 D N 1.067 121.548 120.400 0.136 0.000 2.264 107 D HA 0.467 5.114 4.640 0.012 0.000 0.249 107 D C -0.786 175.556 176.300 0.069 0.000 1.070 107 D CA -0.014 54.059 54.000 0.121 0.000 0.912 107 D CB 0.890 41.781 40.800 0.153 0.000 1.193 107 D HN 0.263 nan 8.370 nan 0.000 0.427 108 L N 2.136 123.381 121.223 0.036 0.000 2.376 108 L HA 0.246 4.593 4.340 0.012 0.000 0.275 108 L C -0.743 176.155 176.870 0.046 0.000 0.987 108 L CA -1.030 53.832 54.840 0.037 0.000 0.828 108 L CB 1.976 44.029 42.059 -0.010 0.000 1.249 108 L HN 0.082 nan 8.230 nan 0.000 0.409 109 L N 5.413 126.717 121.223 0.136 0.000 2.283 109 L HA 0.407 4.754 4.340 0.012 0.000 0.287 109 L C -0.388 176.552 176.870 0.117 0.000 1.073 109 L CA -0.004 54.917 54.840 0.135 0.000 0.822 109 L CB 1.192 43.392 42.059 0.235 0.000 1.186 109 L HN 0.248 nan 8.230 nan 0.000 0.436 110 V N 6.838 126.777 119.914 0.040 0.000 2.439 110 V HA 0.440 4.567 4.120 0.012 0.000 0.282 110 V C 0.026 176.149 176.094 0.049 0.000 1.039 110 V CA -0.488 61.840 62.300 0.046 0.000 0.913 110 V CB 1.335 33.148 31.823 -0.016 0.000 0.983 110 V HN 0.588 nan 8.190 nan 0.000 0.460 111 L N 4.956 126.227 121.223 0.080 0.000 2.404 111 L HA 0.480 4.827 4.340 0.012 0.000 0.272 111 L C -0.484 176.430 176.870 0.074 0.000 0.980 111 L CA -0.597 54.280 54.840 0.061 0.000 0.836 111 L CB 2.125 44.219 42.059 0.058 0.000 1.238 111 L HN 0.359 nan 8.230 nan 0.000 0.408 112 V N 4.937 124.886 119.914 0.058 0.000 2.352 112 V HA 0.093 4.220 4.120 0.012 0.000 0.253 112 V C 1.305 177.428 176.094 0.049 0.000 1.083 112 V CA -0.049 62.291 62.300 0.067 0.000 0.993 112 V CB 0.448 32.306 31.823 0.060 0.000 1.111 112 V HN 0.697 nan 8.190 nan 0.000 0.490 113 L N 2.355 123.609 121.223 0.051 0.000 2.217 113 L HA 0.187 4.535 4.340 0.012 0.000 0.211 113 L C 1.058 177.943 176.870 0.026 0.000 1.107 113 L CA 1.172 56.032 54.840 0.033 0.000 0.783 113 L CB 0.045 42.122 42.059 0.030 0.000 0.919 113 L HN 0.652 nan 8.230 nan 0.000 0.442 114 E N -0.846 119.373 120.200 0.032 0.000 2.354 114 E HA 0.447 4.804 4.350 0.012 0.000 0.283 114 E C -0.506 176.115 176.600 0.034 0.000 0.938 114 E CA 0.174 56.589 56.400 0.025 0.000 0.777 114 E CB 1.731 31.438 29.700 0.012 0.000 1.222 114 E HN 0.080 nan 8.360 nan 0.000 0.423 115 G N 2.650 111.469 108.800 0.032 0.000 2.587 115 G HA2 -0.209 3.758 3.960 0.012 0.000 0.212 115 G HA3 -0.209 3.758 3.960 0.012 0.000 0.212 115 G C -0.939 173.990 174.900 0.049 0.000 1.327 115 G CA -0.047 45.077 45.100 0.039 0.000 0.898 115 G HN 0.603 nan 8.290 nan 0.000 0.551 116 Q N -0.605 119.230 119.800 0.058 0.000 2.484 116 Q HA 0.741 5.088 4.340 0.012 0.000 0.285 116 Q C -0.522 175.530 176.000 0.086 0.000 1.097 116 Q CA -0.375 55.466 55.803 0.064 0.000 0.802 116 Q CB 2.040 30.811 28.738 0.055 0.000 1.444 116 Q HN 2.170 nan 8.270 nan 0.000 0.429 117 A N 2.061 124.937 122.820 0.093 0.000 2.606 117 A HA 0.594 4.921 4.320 0.012 0.000 0.293 117 A C -1.667 175.983 177.584 0.110 0.000 1.082 117 A CA -0.605 51.502 52.037 0.116 0.000 0.685 117 A CB 1.423 20.509 19.000 0.143 0.000 1.284 117 A HN 0.563 nan 8.150 nan 0.000 0.408 118 I N 2.213 122.855 120.570 0.119 0.000 2.388 118 I HA 0.279 4.456 4.170 0.012 0.000 0.281 118 I C -0.688 175.484 176.117 0.091 0.000 1.046 118 I CA -0.276 61.086 61.300 0.103 0.000 1.187 118 I CB 0.656 38.718 38.000 0.105 0.000 1.351 118 I HN 0.567 nan 8.210 nan 0.000 0.472 119 L N 8.613 129.891 121.223 0.093 0.000 2.265 119 L HA 0.469 4.816 4.340 0.012 0.000 0.288 119 L C -0.487 176.365 176.870 -0.031 0.000 1.058 119 L CA -0.066 54.822 54.840 0.080 0.000 0.809 119 L CB 1.317 43.449 42.059 0.122 0.000 1.179 119 L HN 0.242 nan 8.230 nan 0.000 0.429 120 V N 6.905 126.670 119.914 -0.249 0.000 2.378 120 V HA 0.394 4.521 4.120 0.012 0.000 0.288 120 V C -0.008 175.898 176.094 -0.314 0.000 1.016 120 V CA -0.593 61.436 62.300 -0.451 0.000 0.840 120 V CB 1.345 32.539 31.823 -1.048 0.000 0.994 120 V HN 0.584 nan 8.190 nan 0.000 0.431 121 L N 5.434 126.565 121.223 -0.152 0.000 2.275 121 L HA 0.569 4.916 4.340 0.012 0.000 0.288 121 L C -0.400 176.443 176.870 -0.045 0.000 1.046 121 L CA -0.705 54.111 54.840 -0.040 0.000 0.805 121 L CB 1.715 43.772 42.059 -0.004 0.000 1.193 121 L HN 0.358 nan 8.230 nan 0.000 0.426 122 V N 3.309 123.237 119.914 0.022 0.000 2.370 122 V HA 0.331 4.458 4.120 0.012 0.000 0.279 122 V C 0.033 176.144 176.094 0.028 0.000 1.029 122 V CA -0.781 61.543 62.300 0.040 0.000 0.870 122 V CB 1.137 33.022 31.823 0.103 0.000 0.984 122 V HN 0.698 nan 8.190 nan 0.000 0.451 123 N N 6.677 125.384 118.700 0.012 0.000 2.477 123 N HA 0.469 5.217 4.740 0.012 0.000 0.284 123 N C -1.683 173.832 175.510 0.008 0.000 1.182 123 N CA -1.752 51.300 53.050 0.004 0.000 0.949 123 N CB 1.347 39.830 38.487 -0.006 0.000 1.204 123 N HN 0.310 nan 8.380 nan 0.000 0.526 124 P HA 0.000 nan 4.420 nan 0.000 0.233 124 P C -0.263 177.038 177.300 0.002 0.000 1.167 124 P CA 1.153 64.254 63.100 0.002 0.000 0.770 124 P CB 0.515 32.210 31.700 -0.008 0.000 0.837 125 D N -0.197 120.203 120.400 -0.001 0.000 2.945 125 D HA 0.420 5.067 4.640 0.012 0.000 0.366 125 D C 0.252 176.550 176.300 -0.003 0.000 1.352 125 D CA -0.121 53.878 54.000 -0.002 0.000 0.810 125 D CB 0.171 40.968 40.800 -0.005 0.000 1.170 125 D HN 0.147 nan 8.370 nan 0.000 0.461 126 G N 0.813 109.614 108.800 0.000 0.000 2.347 126 G HA2 0.176 4.143 3.960 0.012 0.000 0.477 126 G HA3 0.176 4.143 3.960 0.012 0.000 0.477 126 G C -1.286 173.610 174.900 -0.007 0.000 1.349 126 G CA -0.916 44.181 45.100 -0.005 0.000 1.000 126 G HN 0.331 nan 8.290 nan 0.000 0.605 127 R N -0.331 120.157 120.500 -0.020 0.000 2.744 127 R HA 0.770 5.117 4.340 0.012 0.000 0.279 127 R C -1.916 174.326 176.300 -0.097 0.000 0.977 127 R CA -1.048 55.029 56.100 -0.038 0.000 0.906 127 R CB 2.438 32.738 30.300 -0.001 0.000 1.197 127 R HN 0.318 nan 8.270 nan 0.000 0.463 128 D N 1.245 121.547 120.400 -0.163 0.000 2.408 128 D HA 0.230 4.877 4.640 0.012 0.000 0.243 128 D C -1.009 175.027 176.300 -0.440 0.000 1.075 128 D CA -0.151 53.660 54.000 -0.315 0.000 0.832 128 D CB 2.319 42.903 40.800 -0.360 0.000 1.162 128 D HN 0.460 nan 8.370 nan 0.000 0.515 129 T N 2.304 116.604 114.554 -0.423 0.000 2.799 129 T HA 0.445 4.802 4.350 0.012 0.000 0.286 129 T C -1.189 173.264 174.700 -0.412 0.000 0.973 129 T CA -0.266 61.637 62.100 -0.328 0.000 1.035 129 T CB 0.172 68.951 68.868 -0.149 0.000 0.932 129 T HN 0.097 nan 8.240 nan 0.000 0.469 130 Y N 2.785 123.063 120.300 -0.036 0.000 2.373 130 Y HA 0.418 4.975 4.550 0.012 0.000 0.336 130 Y C 0.167 176.064 175.900 -0.005 0.000 0.979 130 Y CA -1.369 56.718 58.100 -0.021 0.000 1.080 130 Y CB 1.812 40.254 38.460 -0.030 0.000 1.190 130 Y HN 0.507 nan 8.280 nan 0.000 0.446 131 K N 4.688 125.202 120.400 0.190 0.000 2.231 131 K HA 0.436 4.763 4.320 0.012 0.000 0.275 131 K C -1.109 175.547 176.600 0.094 0.000 1.105 131 K CA -0.149 56.206 56.287 0.114 0.000 0.931 131 K CB 0.007 32.558 32.500 0.085 0.000 1.296 131 K HN 0.689 nan 8.250 nan 0.000 0.446 132 L N 3.445 124.720 121.223 0.087 0.000 2.360 132 L HA 0.186 4.533 4.340 0.012 0.000 0.276 132 L C 0.028 176.928 176.870 0.050 0.000 1.121 132 L CA -0.159 54.714 54.840 0.054 0.000 0.845 132 L CB 0.745 42.841 42.059 0.061 0.000 1.143 132 L HN 0.640 nan 8.230 nan 0.000 0.452 133 D N 1.095 121.514 120.400 0.032 0.000 2.342 133 D HA 0.191 4.838 4.640 0.012 0.000 0.243 133 D C -0.417 175.898 176.300 0.025 0.000 1.019 133 D CA -0.587 53.431 54.000 0.031 0.000 0.864 133 D CB 1.381 42.195 40.800 0.024 0.000 1.315 133 D HN 0.345 nan 8.370 nan 0.000 0.468 134 Q N 1.585 121.402 119.800 0.027 0.000 2.320 134 Q HA 0.261 4.609 4.340 0.012 0.000 0.311 134 Q C 0.789 176.798 176.000 0.014 0.000 1.083 134 Q CA 1.410 57.227 55.803 0.024 0.000 1.001 134 Q CB -0.123 28.628 28.738 0.022 0.000 1.074 134 Q HN 0.713 nan 8.270 nan 0.000 0.379 135 G N 3.089 111.896 108.800 0.012 0.000 2.179 135 G HA2 -0.187 3.781 3.960 0.012 0.000 0.220 135 G HA3 -0.187 3.781 3.960 0.012 0.000 0.220 135 G C -0.552 174.345 174.900 -0.005 0.000 0.990 135 G CA -0.072 45.030 45.100 0.003 0.000 0.646 135 G HN 0.679 nan 8.290 nan 0.000 0.517 136 D N 0.945 121.342 120.400 -0.004 0.000 2.210 136 D HA 0.729 5.376 4.640 0.012 0.000 0.249 136 D C 0.475 176.760 176.300 -0.024 0.000 1.062 136 D CA 0.873 54.860 54.000 -0.021 0.000 0.891 136 D CB 1.608 42.392 40.800 -0.027 0.000 1.186 136 D HN 0.713 nan 8.370 nan 0.000 0.432 137 A N 1.434 124.228 122.820 -0.043 0.000 2.380 137 A HA 0.784 5.111 4.320 0.012 0.000 0.315 137 A C -1.134 176.403 177.584 -0.079 0.000 1.101 137 A CA -0.510 51.503 52.037 -0.040 0.000 0.771 137 A CB 1.269 20.252 19.000 -0.029 0.000 1.287 137 A HN 0.415 nan 8.150 nan 0.000 0.436 138 I N 0.144 120.669 120.570 -0.075 0.000 2.743 138 I HA 0.360 4.537 4.170 0.012 0.000 0.292 138 I C -0.732 175.334 176.117 -0.086 0.000 1.343 138 I CA -0.360 60.867 61.300 -0.120 0.000 1.038 138 I CB 2.055 39.941 38.000 -0.190 0.000 1.311 138 I HN 0.703 nan 8.210 nan 0.000 0.426 139 K N 7.562 127.916 120.400 -0.076 0.000 2.201 139 K HA 0.625 4.952 4.320 0.012 0.000 0.278 139 K C -1.263 175.285 176.600 -0.086 0.000 1.027 139 K CA -0.426 55.834 56.287 -0.046 0.000 0.909 139 K CB 0.761 33.254 32.500 -0.012 0.000 1.062 139 K HN 0.635 nan 8.250 nan 0.000 0.465 140 I N 5.139 125.640 120.570 -0.115 0.000 2.359 140 I HA 0.092 4.269 4.170 0.012 0.000 0.284 140 I C 0.138 176.204 176.117 -0.085 0.000 1.018 140 I CA -0.898 60.294 61.300 -0.182 0.000 1.173 140 I CB 1.602 39.336 38.000 -0.445 0.000 1.326 140 I HN 0.523 nan 8.210 nan 0.000 0.462 141 Q N 4.430 124.207 119.800 -0.038 0.000 2.308 141 Q HA 0.065 4.412 4.340 0.012 0.000 0.313 141 Q C 0.352 176.378 176.000 0.044 0.000 1.075 141 Q CA -0.006 55.806 55.803 0.015 0.000 0.995 141 Q CB 0.777 29.523 28.738 0.012 0.000 1.107 141 Q HN 0.745 nan 8.270 nan 0.000 0.380 142 A N 2.063 124.949 122.820 0.110 0.000 2.567 142 A HA 0.324 4.651 4.320 0.012 0.000 0.240 142 A C 1.322 178.982 177.584 0.127 0.000 1.053 142 A CA 0.883 53.008 52.037 0.147 0.000 0.755 142 A CB -0.296 18.872 19.000 0.281 0.000 0.978 142 A HN 1.068 nan 8.150 nan 0.000 0.507 143 G N 1.959 110.844 108.800 0.143 0.000 2.175 143 G HA2 -0.196 3.772 3.960 0.012 0.000 0.244 143 G HA3 -0.196 3.772 3.960 0.012 0.000 0.244 143 G C 0.375 175.288 174.900 0.022 0.000 0.982 143 G CA 0.434 45.586 45.100 0.086 0.000 0.641 143 G HN 1.263 nan 8.290 nan 0.000 0.527 144 T N 4.242 118.837 114.554 0.068 0.000 2.749 144 T HA 0.533 4.890 4.350 0.012 0.000 0.295 144 T C -2.010 172.779 174.700 0.149 0.000 0.936 144 T CA -0.616 61.519 62.100 0.059 0.000 1.060 144 T CB 2.206 71.090 68.868 0.028 0.000 0.904 144 T HN 0.235 nan 8.240 nan 0.000 0.500 145 P HA 0.413 nan 4.420 nan 0.000 0.275 145 P C -0.989 176.445 177.300 0.223 0.000 1.227 145 P CA -0.415 62.779 63.100 0.156 0.000 0.781 145 P CB 0.458 32.232 31.700 0.125 0.000 0.906 146 F N 1.139 121.033 119.950 -0.093 0.000 2.693 146 F HA 0.685 5.220 4.527 0.013 0.000 0.309 146 F C -1.952 173.895 175.800 0.078 0.000 1.129 146 F CA -1.722 56.236 58.000 -0.069 0.000 0.948 146 F CB 0.955 39.877 39.000 -0.129 0.000 1.315 146 F HN 0.337 nan 8.300 nan 0.000 0.447 147 Y N 1.483 121.790 120.300 0.012 0.000 2.477 147 Y HA 0.834 5.391 4.550 0.012 0.000 0.347 147 Y C -1.971 173.991 175.900 0.104 0.000 0.981 147 Y CA -1.841 56.228 58.100 -0.051 0.000 1.033 147 Y CB 1.457 39.912 38.460 -0.009 0.000 1.245 147 Y HN 0.842 nan 8.280 nan 0.000 0.455 148 L N 4.284 125.630 121.223 0.204 0.000 2.322 148 L HA 0.676 5.023 4.340 0.012 0.000 0.281 148 L C -1.098 175.900 176.870 0.215 0.000 1.014 148 L CA -1.013 53.937 54.840 0.185 0.000 0.815 148 L CB 1.329 43.447 42.059 0.098 0.000 1.247 148 L HN 0.780 nan 8.230 nan 0.000 0.421 149 I N 3.815 124.512 120.570 0.212 0.000 2.509 149 I HA 0.360 4.537 4.170 0.012 0.000 0.293 149 I C -0.632 175.593 176.117 0.180 0.000 1.020 149 I CA -0.743 60.680 61.300 0.205 0.000 1.088 149 I CB 1.981 40.103 38.000 0.203 0.000 1.267 149 I HN 0.542 nan 8.210 nan 0.000 0.430 150 N N 8.164 126.968 118.700 0.173 0.000 2.609 150 N HA 0.316 5.064 4.740 0.012 0.000 0.234 150 N C -1.903 173.671 175.510 0.107 0.000 1.001 150 N CA -2.441 50.694 53.050 0.143 0.000 0.926 150 N CB 1.369 39.943 38.487 0.145 0.000 1.130 150 N HN 0.262 nan 8.380 nan 0.000 0.510 151 P HA -0.023 nan 4.420 nan 0.000 0.221 151 P C -0.067 177.267 177.300 0.057 0.000 1.155 151 P CA 0.416 63.561 63.100 0.074 0.000 0.812 151 P CB 0.341 32.085 31.700 0.073 0.000 0.801 152 D N 0.163 120.595 120.400 0.052 0.000 2.414 152 D HA 0.007 4.655 4.640 0.012 0.000 0.242 152 D C 0.778 177.097 176.300 0.031 0.000 1.129 152 D CA 0.166 54.189 54.000 0.038 0.000 0.885 152 D CB 0.307 41.128 40.800 0.035 0.000 1.198 152 D HN -0.182 nan 8.370 nan 0.000 0.437 153 N N 2.067 120.781 118.700 0.023 0.000 2.373 153 N HA 0.036 4.783 4.740 0.012 0.000 0.181 153 N C 0.435 175.949 175.510 0.007 0.000 1.082 153 N CA 0.040 53.099 53.050 0.015 0.000 0.885 153 N CB 0.214 38.710 38.487 0.014 0.000 0.977 153 N HN 0.303 nan 8.380 nan 0.000 0.462 154 N N 0.229 118.934 118.700 0.009 0.000 2.349 154 N HA 0.039 4.786 4.740 0.012 0.000 0.202 154 N C 0.262 175.773 175.510 0.001 0.000 1.041 154 N CA 0.642 53.694 53.050 0.004 0.000 0.970 154 N CB -0.302 38.188 38.487 0.006 0.000 1.173 154 N HN 0.086 nan 8.380 nan 0.000 0.493 155 Q N 1.882 121.685 119.800 0.006 0.000 2.306 155 Q HA 0.242 4.590 4.340 0.012 0.000 0.241 155 Q C 0.001 176.003 176.000 0.004 0.000 0.948 155 Q CA -0.284 55.520 55.803 0.003 0.000 0.886 155 Q CB 0.743 29.485 28.738 0.006 0.000 1.227 155 Q HN 0.271 nan 8.270 nan 0.000 0.457 156 N N 0.806 119.503 118.700 -0.005 0.000 2.255 156 N HA 0.182 4.929 4.740 0.012 0.000 0.253 156 N C -0.348 175.164 175.510 0.004 0.000 1.313 156 N CA -0.203 52.841 53.050 -0.010 0.000 0.912 156 N CB 0.291 38.760 38.487 -0.030 0.000 1.145 156 N HN 0.328 nan 8.380 nan 0.000 0.511 157 L N -0.065 121.156 121.223 -0.005 0.000 2.409 157 L HA 0.424 4.772 4.340 0.012 0.000 0.272 157 L C -0.976 175.887 176.870 -0.013 0.000 0.980 157 L CA -0.362 54.493 54.840 0.024 0.000 0.826 157 L CB 1.225 43.336 42.059 0.087 0.000 1.268 157 L HN 0.390 nan 8.230 nan 0.000 0.407 158 R N 6.128 126.638 120.500 0.016 0.000 2.480 158 R HA 0.729 5.076 4.340 0.012 0.000 0.306 158 R C -1.235 175.109 176.300 0.074 0.000 0.958 158 R CA -0.698 55.406 56.100 0.006 0.000 0.861 158 R CB 2.114 32.407 30.300 -0.013 0.000 1.171 158 R HN 0.627 nan 8.270 nan 0.000 0.445 159 I N 3.290 123.935 120.570 0.126 0.000 2.647 159 I HA 0.310 4.487 4.170 0.012 0.000 0.295 159 I C -1.263 174.959 176.117 0.174 0.000 1.078 159 I CA -1.267 60.143 61.300 0.183 0.000 1.048 159 I CB 2.453 40.637 38.000 0.307 0.000 1.239 159 I HN 0.310 nan 8.210 nan 0.000 0.421 160 L N 6.697 128.012 121.223 0.154 0.000 2.313 160 L HA 0.497 4.844 4.340 0.012 0.000 0.283 160 L C -1.071 175.919 176.870 0.200 0.000 1.013 160 L CA -0.267 54.676 54.840 0.172 0.000 0.816 160 L CB 1.000 43.145 42.059 0.144 0.000 1.236 160 L HN 0.416 nan 8.230 nan 0.000 0.419 161 K N 5.830 126.373 120.400 0.239 0.000 2.339 161 K HA 0.355 4.683 4.320 0.012 0.000 0.264 161 K C -1.384 175.391 176.600 0.292 0.000 0.986 161 K CA -0.499 55.926 56.287 0.230 0.000 0.866 161 K CB 1.699 34.327 32.500 0.213 0.000 1.103 161 K HN 0.428 nan 8.250 nan 0.000 0.441 162 F N 2.611 122.635 119.950 0.124 0.000 2.405 162 F HA 0.402 4.934 4.527 0.007 0.000 0.355 162 F C -0.309 175.584 175.800 0.155 0.000 1.121 162 F CA -0.921 57.167 58.000 0.148 0.000 1.112 162 F CB 0.813 39.888 39.000 0.126 0.000 1.126 162 F HN 0.576 nan 8.300 nan 0.000 0.481 163 A N 6.753 129.399 122.820 -0.290 0.000 2.290 163 A HA 0.700 5.027 4.320 0.012 0.000 0.310 163 A C -1.073 176.343 177.584 -0.279 0.000 1.202 163 A CA -0.509 51.412 52.037 -0.193 0.000 0.837 163 A CB 0.175 19.108 19.000 -0.112 0.000 1.139 163 A HN 0.604 nan 8.150 nan 0.000 0.509 164 I N 2.782 123.290 120.570 -0.105 0.000 2.405 164 I HA 0.271 4.448 4.170 0.012 0.000 0.280 164 I C 0.838 176.921 176.117 -0.056 0.000 1.027 164 I CA 0.079 61.328 61.300 -0.086 0.000 1.161 164 I CB 1.523 39.583 38.000 0.100 0.000 1.300 164 I HN 0.678 nan 8.210 nan 0.000 0.463 165 T N 1.853 116.310 114.554 -0.161 0.000 2.899 165 T HA 0.625 4.982 4.350 0.012 0.000 0.284 165 T C 0.443 175.115 174.700 -0.046 0.000 1.004 165 T CA -0.186 61.810 62.100 -0.173 0.000 1.043 165 T CB 1.281 70.037 68.868 -0.187 0.000 1.013 165 T HN 0.519 nan 8.240 nan 0.000 0.518 166 F N -1.022 118.885 119.950 -0.072 0.000 2.706 166 F HA 0.422 4.957 4.527 0.013 0.000 0.370 166 F C 1.907 177.687 175.800 -0.033 0.000 0.828 166 F CA -0.683 57.283 58.000 -0.057 0.000 1.028 166 F CB -0.131 38.841 39.000 -0.047 0.000 0.981 166 F HN 0.584 nan 8.300 nan 0.000 0.617 167 R N 1.605 121.911 120.500 -0.322 0.000 2.066 167 R HA 0.110 4.457 4.340 0.012 0.000 0.232 167 R C 0.539 176.805 176.300 -0.056 0.000 1.131 167 R CA 1.373 57.409 56.100 -0.107 0.000 0.955 167 R CB 0.065 30.233 30.300 -0.221 0.000 0.851 167 R HN 0.328 nan 8.270 nan 0.000 0.432 168 R N 1.190 121.626 120.500 -0.106 0.000 2.607 168 R HA 0.287 4.634 4.340 0.012 0.000 0.278 168 R C -2.544 173.712 176.300 -0.074 0.000 1.637 168 R CA -2.068 53.995 56.100 -0.061 0.000 1.325 168 R CB 1.502 31.770 30.300 -0.054 0.000 1.211 168 R HN 0.091 nan 8.270 nan 0.000 0.565 169 P HA -0.134 nan 4.420 nan 0.000 0.257 169 P C 0.560 177.822 177.300 -0.062 0.000 1.153 169 P CA 1.932 64.996 63.100 -0.059 0.000 0.762 169 P CB 0.614 32.296 31.700 -0.030 0.000 0.743 170 G N 2.166 110.915 108.800 -0.086 0.000 2.205 170 G HA2 -0.205 3.762 3.960 0.012 0.000 0.261 170 G HA3 -0.205 3.762 3.960 0.012 0.000 0.261 170 G C 0.140 174.993 174.900 -0.079 0.000 0.980 170 G CA 0.372 45.430 45.100 -0.071 0.000 0.632 170 G HN 0.701 nan 8.290 nan 0.000 0.533 171 T N 0.047 114.551 114.554 -0.084 0.000 2.823 171 T HA 0.629 4.986 4.350 0.012 0.000 0.279 171 T C -0.562 174.085 174.700 -0.088 0.000 0.998 171 T CA 0.152 62.206 62.100 -0.076 0.000 0.994 171 T CB 2.653 71.483 68.868 -0.062 0.000 0.960 171 T HN 1.050 nan 8.240 nan 0.000 0.448 172 V N 3.158 123.032 119.914 -0.067 0.000 2.588 172 V HA 0.653 4.780 4.120 0.012 0.000 0.304 172 V C -1.348 174.729 176.094 -0.028 0.000 1.042 172 V CA -0.555 61.714 62.300 -0.052 0.000 0.877 172 V CB 1.756 33.559 31.823 -0.032 0.000 0.996 172 V HN 0.813 nan 8.190 nan 0.000 0.425 173 E N 3.842 124.031 120.200 -0.019 0.000 2.312 173 E HA 0.572 4.929 4.350 0.012 0.000 0.267 173 E C -1.715 174.885 176.600 0.000 0.000 0.894 173 E CA -0.665 55.710 56.400 -0.041 0.000 0.773 173 E CB 2.455 32.104 29.700 -0.085 0.000 1.241 173 E HN 0.725 nan 8.360 nan 0.000 0.432 174 D N 1.273 121.650 120.400 -0.039 0.000 2.629 174 D HA 0.335 4.982 4.640 0.012 0.000 0.250 174 D C -0.868 175.393 176.300 -0.066 0.000 1.126 174 D CA -0.366 53.663 54.000 0.048 0.000 0.852 174 D CB 1.045 41.998 40.800 0.256 0.000 1.335 174 D HN 0.175 nan 8.370 nan 0.000 0.518 175 F N 1.942 121.763 119.950 -0.216 0.000 2.308 175 F HA 0.341 4.874 4.527 0.010 0.000 0.370 175 F C 0.065 175.971 175.800 0.176 0.000 1.100 175 F CA -0.717 57.261 58.000 -0.038 0.000 1.108 175 F CB 0.440 39.201 39.000 -0.399 0.000 1.293 175 F HN 0.136 nan 8.300 nan 0.000 0.478 176 F N 3.982 124.114 119.950 0.303 0.000 2.424 176 F HA 0.203 4.737 4.527 0.012 0.000 0.356 176 F C 1.042 176.899 175.800 0.096 0.000 1.110 176 F CA -0.607 57.503 58.000 0.184 0.000 1.161 176 F CB 1.159 40.145 39.000 -0.024 0.000 1.115 176 F HN 0.340 nan 8.300 nan 0.000 0.507 177 L N 2.099 123.393 121.223 0.118 0.000 2.465 177 L HA 0.051 4.398 4.340 0.012 0.000 0.224 177 L C 0.732 177.497 176.870 -0.174 0.000 1.145 177 L CA 1.022 55.708 54.840 -0.256 0.000 0.834 177 L CB -0.725 41.282 42.059 -0.088 0.000 0.944 177 L HN 0.398 nan 8.230 nan 0.000 0.451 178 S N -1.483 114.205 115.700 -0.019 0.000 2.687 178 S HA 0.567 5.044 4.470 0.012 0.000 0.283 178 S C 0.058 174.633 174.600 -0.041 0.000 1.170 178 S CA -0.710 57.468 58.200 -0.038 0.000 1.008 178 S CB 1.526 64.718 63.200 -0.014 0.000 1.026 178 S HN 0.233 nan 8.310 nan 0.000 0.541 179 S N 1.294 116.958 115.700 -0.060 0.000 2.472 179 S HA 0.799 5.276 4.470 0.012 0.000 0.303 179 S C 0.278 174.838 174.600 -0.066 0.000 1.099 179 S CA -0.828 57.339 58.200 -0.055 0.000 1.077 179 S CB 1.600 64.772 63.200 -0.048 0.000 1.031 179 S HN 0.907 nan 8.310 nan 0.000 0.487 180 T N -0.435 114.076 114.554 -0.071 0.000 2.572 180 T HA 0.464 4.821 4.350 0.012 0.000 0.274 180 T C 0.622 175.294 174.700 -0.046 0.000 0.949 180 T CA -0.712 61.346 62.100 -0.069 0.000 1.126 180 T CB 0.886 69.689 68.868 -0.107 0.000 1.478 180 T HN 0.392 nan 8.240 nan 0.000 0.492 181 K N -0.228 120.154 120.400 -0.029 0.000 2.262 181 K HA 0.218 4.545 4.320 0.012 0.000 0.200 181 K C 2.480 179.070 176.600 -0.017 0.000 1.049 181 K CA 0.082 56.359 56.287 -0.016 0.000 0.979 181 K CB -0.039 32.459 32.500 -0.004 0.000 0.773 181 K HN 0.507 nan 8.250 nan 0.000 0.474 182 R N -0.071 120.417 120.500 -0.020 0.000 2.064 182 R HA -0.032 4.315 4.340 0.012 0.000 0.228 182 R C -0.233 176.036 176.300 -0.052 0.000 1.144 182 R CA 1.251 57.333 56.100 -0.030 0.000 0.932 182 R CB 0.048 30.308 30.300 -0.065 0.000 0.833 182 R HN 0.138 nan 8.270 nan 0.000 0.429 183 L N -0.501 120.679 121.223 -0.072 0.000 2.653 183 L HA 0.449 4.796 4.340 0.012 0.000 0.257 183 L C -2.845 174.001 176.870 -0.040 0.000 0.969 183 L CA -2.128 52.683 54.840 -0.049 0.000 0.869 183 L CB 2.714 44.744 42.059 -0.049 0.000 1.439 183 L HN 0.039 nan 8.230 nan 0.000 0.414 184 P HA 0.199 nan 4.420 nan 0.000 0.294 184 P C -0.746 176.560 177.300 0.009 0.000 1.294 184 P CA -0.286 62.809 63.100 -0.009 0.000 0.827 184 P CB 1.639 33.340 31.700 0.001 0.000 0.992 185 S N 3.190 118.874 115.700 -0.027 0.000 3.129 185 S HA -0.187 4.290 4.470 0.012 0.000 0.371 185 S C 1.201 175.790 174.600 -0.017 0.000 1.196 185 S CA 0.040 58.184 58.200 -0.093 0.000 0.989 185 S CB -0.479 62.631 63.200 -0.149 0.000 0.695 185 S HN 0.453 nan 8.310 nan 0.000 0.499 186 Y N 3.914 124.306 120.300 0.154 0.000 2.465 186 Y HA -0.006 4.553 4.550 0.014 0.000 0.289 186 Y C 1.578 177.567 175.900 0.149 0.000 1.150 186 Y CA 0.920 59.109 58.100 0.148 0.000 1.293 186 Y CB -0.692 37.931 38.460 0.270 0.000 0.977 186 Y HN 0.593 nan 8.280 nan 0.000 0.556 187 L N 0.688 122.035 121.223 0.206 0.000 2.275 187 L HA -0.163 4.184 4.340 0.012 0.000 0.215 187 L C 2.576 179.673 176.870 0.378 0.000 1.119 187 L CA 1.440 56.541 54.840 0.437 0.000 0.790 187 L CB -0.599 41.595 42.059 0.225 0.000 0.919 187 L HN 0.522 nan 8.230 nan 0.000 0.443 188 S N -0.470 115.345 115.700 0.192 0.000 2.481 188 S HA -0.029 4.448 4.470 0.012 0.000 0.231 188 S C 1.984 176.672 174.600 0.147 0.000 0.996 188 S CA 0.573 58.873 58.200 0.166 0.000 0.942 188 S CB -0.075 63.181 63.200 0.092 0.000 0.768 188 S HN 0.324 nan 8.310 nan 0.000 0.520 189 A N 0.608 123.472 122.820 0.073 0.000 2.067 189 A HA 0.340 4.667 4.320 0.012 0.000 0.217 189 A C 0.441 177.992 177.584 -0.055 0.000 1.156 189 A CA -0.018 51.998 52.037 -0.035 0.000 0.683 189 A CB -0.665 18.259 19.000 -0.126 0.000 0.808 189 A HN 0.484 nan 8.150 nan 0.000 0.455 190 F N 1.836 121.860 119.950 0.122 0.000 2.538 190 F HA 0.213 4.746 4.527 0.011 0.000 0.371 190 F C 1.547 177.396 175.800 0.081 0.000 1.087 190 F CA 0.106 58.162 58.000 0.093 0.000 1.250 190 F CB 0.444 39.559 39.000 0.191 0.000 1.110 190 F HN 0.197 nan 8.300 nan 0.000 0.570 191 S N 3.656 119.463 115.700 0.178 0.000 2.559 191 S HA -0.022 4.455 4.470 0.012 0.000 0.282 191 S C 1.456 176.173 174.600 0.196 0.000 1.336 191 S CA -0.278 57.981 58.200 0.099 0.000 1.037 191 S CB 0.592 63.777 63.200 -0.025 0.000 0.853 191 S HN 0.859 nan 8.310 nan 0.000 0.523 192 K N 2.589 123.021 120.400 0.055 0.000 2.015 192 K HA -0.303 4.024 4.320 0.012 0.000 0.220 192 K C 1.701 178.376 176.600 0.125 0.000 1.055 192 K CA 2.331 58.582 56.287 -0.060 0.000 0.951 192 K CB -0.563 31.765 32.500 -0.287 0.000 0.725 192 K HN 0.769 nan 8.250 nan 0.000 0.449 193 N N 0.095 118.885 118.700 0.150 0.000 2.069 193 N HA -0.176 4.571 4.740 0.012 0.000 0.191 193 N C 1.914 177.560 175.510 0.227 0.000 1.031 193 N CA 1.538 54.692 53.050 0.174 0.000 0.852 193 N CB -0.612 37.977 38.487 0.170 0.000 1.018 193 N HN 0.172 nan 8.380 nan 0.000 0.423 194 F N 1.617 121.610 119.950 0.071 0.000 2.126 194 F HA -0.052 4.482 4.527 0.012 0.000 0.299 194 F C 2.398 178.223 175.800 0.041 0.000 1.096 194 F CA 0.751 58.779 58.000 0.046 0.000 1.255 194 F CB -0.690 38.359 39.000 0.083 0.000 0.997 194 F HN -0.030 nan 8.300 nan 0.000 0.479 195 L N -0.707 120.720 121.223 0.341 0.000 2.201 195 L HA -0.180 4.167 4.340 0.012 0.000 0.212 195 L C 2.263 179.309 176.870 0.292 0.000 1.105 195 L CA 1.201 56.240 54.840 0.331 0.000 0.775 195 L CB -0.535 41.779 42.059 0.426 0.000 0.913 195 L HN 0.188 nan 8.230 nan 0.000 0.440 196 E N -0.047 120.295 120.200 0.238 0.000 2.107 196 E HA -0.155 4.202 4.350 0.012 0.000 0.191 196 E C 2.283 178.938 176.600 0.091 0.000 0.982 196 E CA 1.008 57.515 56.400 0.178 0.000 0.809 196 E CB -0.017 29.778 29.700 0.159 0.000 0.756 196 E HN 0.480 nan 8.360 nan 0.000 0.459 197 A N 0.762 123.597 122.820 0.025 0.000 1.929 197 A HA -0.103 4.225 4.320 0.012 0.000 0.216 197 A C 2.300 179.826 177.584 -0.095 0.000 1.176 197 A CA 1.192 53.196 52.037 -0.054 0.000 0.628 197 A CB -0.231 18.689 19.000 -0.133 0.000 0.816 197 A HN 0.091 nan 8.150 nan 0.000 0.444 198 S N -0.836 114.785 115.700 -0.132 0.000 2.344 198 S HA -0.157 4.320 4.470 0.012 0.000 0.217 198 S C 1.621 176.025 174.600 -0.327 0.000 1.033 198 S CA 1.688 59.708 58.200 -0.300 0.000 1.017 198 S CB -0.620 62.307 63.200 -0.456 0.000 0.941 198 S HN 0.667 nan 8.310 nan 0.000 0.430 199 Y N 1.425 121.710 120.300 -0.025 0.000 2.529 199 Y HA 0.178 4.735 4.550 0.012 0.000 0.290 199 Y C 0.706 176.599 175.900 -0.012 0.000 1.177 199 Y CA -0.175 57.915 58.100 -0.016 0.000 1.305 199 Y CB -0.295 38.160 38.460 -0.007 0.000 1.047 199 Y HN 0.156 nan 8.280 nan 0.000 0.522 200 D N 1.153 121.604 120.400 0.085 0.000 2.735 200 D HA -0.187 4.460 4.640 0.012 0.000 0.235 200 D C -0.879 175.462 176.300 0.068 0.000 1.175 200 D CA 0.986 55.017 54.000 0.052 0.000 0.683 200 D CB -0.786 40.027 40.800 0.021 0.000 1.008 200 D HN 0.303 nan 8.370 nan 0.000 0.416 201 S N -0.127 115.625 115.700 0.088 0.000 2.596 201 S HA 0.639 5.116 4.470 0.012 0.000 0.270 201 S C -2.702 171.941 174.600 0.072 0.000 1.155 201 S CA -1.108 57.131 58.200 0.065 0.000 0.827 201 S CB 2.422 65.654 63.200 0.053 0.000 1.130 201 S HN -0.038 nan 8.310 nan 0.000 0.467 202 P HA 0.154 nan 4.420 nan 0.000 0.269 202 P C 0.050 177.401 177.300 0.084 0.000 1.209 202 P CA -0.160 62.984 63.100 0.074 0.000 0.776 202 P CB 0.246 31.973 31.700 0.045 0.000 0.876 203 Y N 3.979 124.300 120.300 0.035 0.000 2.070 203 Y HA -0.326 4.231 4.550 0.012 0.000 0.280 203 Y C 1.817 177.730 175.900 0.022 0.000 1.148 203 Y CA 2.669 60.792 58.100 0.039 0.000 1.125 203 Y CB -0.898 37.589 38.460 0.046 0.000 0.975 203 Y HN 0.470 nan 8.280 nan 0.000 0.492 204 D N -0.784 119.600 120.400 -0.027 0.000 2.228 204 D HA -0.224 4.423 4.640 0.012 0.000 0.203 204 D C 1.544 177.748 176.300 -0.160 0.000 0.988 204 D CA 1.959 55.895 54.000 -0.106 0.000 0.864 204 D CB -0.603 40.206 40.800 0.016 0.000 0.928 204 D HN 0.598 nan 8.370 nan 0.000 0.469 205 E N -0.026 120.103 120.200 -0.118 0.000 2.107 205 E HA -0.041 4.316 4.350 0.012 0.000 0.191 205 E C 2.301 178.803 176.600 -0.164 0.000 0.982 205 E CA 0.663 56.999 56.400 -0.107 0.000 0.809 205 E CB -0.033 29.633 29.700 -0.056 0.000 0.756 205 E HN 0.481 nan 8.360 nan 0.000 0.459 206 I N 1.124 121.557 120.570 -0.230 0.000 2.193 206 I HA -0.210 3.967 4.170 0.012 0.000 0.240 206 I C 2.637 178.565 176.117 -0.314 0.000 1.084 206 I CA 1.019 62.157 61.300 -0.271 0.000 1.365 206 I CB -0.300 37.546 38.000 -0.258 0.000 1.064 206 I HN 0.050 nan 8.210 nan 0.000 0.410 207 E N 0.927 120.843 120.200 -0.473 0.000 2.267 207 E HA -0.293 4.065 4.350 0.012 0.000 0.197 207 E C 2.138 178.608 176.600 -0.217 0.000 0.998 207 E CA 1.223 57.392 56.400 -0.386 0.000 0.830 207 E CB 0.082 29.465 29.700 -0.528 0.000 0.751 207 E HN 0.510 nan 8.360 nan 0.000 0.491 208 Q N -0.890 118.792 119.800 -0.197 0.000 2.089 208 Q HA -0.052 4.295 4.340 0.012 0.000 0.195 208 Q C 1.794 177.724 176.000 -0.117 0.000 0.963 208 Q CA 1.768 57.494 55.803 -0.127 0.000 0.834 208 Q CB 0.393 29.070 28.738 -0.103 0.000 0.906 208 Q HN 0.296 nan 8.270 nan 0.000 0.452 209 T N 0.050 114.522 114.554 -0.136 0.000 2.939 209 T HA 0.091 4.448 4.350 0.012 0.000 0.254 209 T C 1.740 176.356 174.700 -0.140 0.000 1.041 209 T CA 0.519 62.544 62.100 -0.125 0.000 1.142 209 T CB 0.076 68.868 68.868 -0.126 0.000 0.874 209 T HN 0.106 nan 8.240 nan 0.000 0.452 210 L N 0.093 121.207 121.223 -0.181 0.000 2.265 210 L HA 0.307 4.655 4.340 0.012 0.000 0.195 210 L C 2.413 179.198 176.870 -0.142 0.000 1.083 210 L CA 0.491 55.221 54.840 -0.182 0.000 0.798 210 L CB -0.434 41.465 42.059 -0.267 0.000 0.989 210 L HN 0.129 nan 8.230 nan 0.000 0.472 211 L N -0.248 120.891 121.223 -0.141 0.000 2.201 211 L HA -0.096 4.251 4.340 0.012 0.000 0.212 211 L C 1.281 178.109 176.870 -0.070 0.000 1.105 211 L CA 0.308 55.092 54.840 -0.093 0.000 0.775 211 L CB -0.418 41.592 42.059 -0.083 0.000 0.913 211 L HN 0.268 nan 8.230 nan 0.000 0.440 212 Q N 1.322 121.075 119.800 -0.078 0.000 2.394 212 Q HA 0.017 4.364 4.340 0.012 0.000 0.248 212 Q C -0.009 175.960 176.000 -0.052 0.000 0.992 212 Q CA 0.167 55.936 55.803 -0.056 0.000 0.888 212 Q CB 0.596 29.300 28.738 -0.057 0.000 1.257 212 Q HN 0.082 nan 8.270 nan 0.000 0.462 213 E N 1.619 121.794 120.200 -0.041 0.000 2.324 213 E HA -0.037 4.320 4.350 0.012 0.000 0.271 213 E C -0.409 176.164 176.600 -0.045 0.000 1.028 213 E CA -0.067 56.307 56.400 -0.043 0.000 0.890 213 E CB 0.768 30.448 29.700 -0.035 0.000 1.004 213 E HN 0.699 nan 8.360 nan 0.000 0.431 214 E N 3.563 123.733 120.200 -0.051 0.000 2.430 214 E HA 0.014 4.371 4.350 0.012 0.000 0.253 214 E C 0.011 176.582 176.600 -0.049 0.000 0.903 214 E CA 0.198 56.568 56.400 -0.050 0.000 1.082 214 E CB -0.092 29.575 29.700 -0.056 0.000 1.751 214 E HN 0.457 nan 8.360 nan 0.000 0.530 215 Q N 0.215 119.981 119.800 -0.057 0.000 2.500 215 Q HA 0.084 4.431 4.340 0.012 0.000 0.215 215 Q C 0.444 176.412 176.000 -0.053 0.000 1.062 215 Q CA 0.828 56.594 55.803 -0.060 0.000 0.996 215 Q CB 0.746 29.439 28.738 -0.076 0.000 1.239 215 Q HN 0.351 nan 8.270 nan 0.000 0.578 216 E N -0.851 119.323 120.200 -0.043 0.000 2.415 216 E HA 0.210 4.568 4.350 0.012 0.000 0.197 216 E C -0.076 176.541 176.600 0.029 0.000 1.007 216 E CA 0.335 56.726 56.400 -0.015 0.000 0.890 216 E CB 0.795 30.489 29.700 -0.010 0.000 0.891 216 E HN 0.605 nan 8.360 nan 0.000 0.496 217 G N 0.116 108.924 108.800 0.014 0.000 2.798 217 G HA2 0.315 4.282 3.960 0.012 0.000 0.286 217 G HA3 0.315 4.282 3.960 0.012 0.000 0.286 217 G C 0.540 175.244 174.900 -0.326 0.000 1.389 217 G CA -0.446 44.668 45.100 0.024 0.000 0.894 217 G HN 0.010 nan 8.290 nan 0.000 0.488 218 V N -2.085 117.320 119.914 -0.848 0.000 3.461 218 V HA 0.392 4.519 4.120 0.012 0.000 0.267 218 V C 0.689 176.554 176.094 -0.381 0.000 1.186 218 V CA 0.517 62.403 62.300 -0.690 0.000 1.154 218 V CB -1.038 30.105 31.823 -1.133 0.000 0.802 218 V HN 0.383 nan 8.190 nan 0.000 0.474 219 I N 2.424 122.807 120.570 -0.312 0.000 2.382 219 I HA 0.578 4.756 4.170 0.012 0.000 0.286 219 I C -0.434 175.678 176.117 -0.009 0.000 1.002 219 I CA -0.854 60.433 61.300 -0.021 0.000 1.135 219 I CB 1.841 39.944 38.000 0.173 0.000 1.288 219 I HN 0.123 nan 8.210 nan 0.000 0.448 220 V N 3.750 123.666 119.914 0.004 0.000 3.046 220 V HA 0.636 4.763 4.120 0.012 0.000 0.316 220 V C -0.378 175.772 176.094 0.093 0.000 1.104 220 V CA -0.919 61.354 62.300 -0.046 0.000 1.006 220 V CB 1.910 33.701 31.823 -0.053 0.000 1.058 220 V HN 0.715 nan 8.190 nan 0.000 0.440 221 K N 2.993 123.454 120.400 0.102 0.000 2.218 221 K HA 0.398 4.726 4.320 0.012 0.000 0.276 221 K C -0.475 176.196 176.600 0.119 0.000 1.022 221 K CA -0.502 55.935 56.287 0.249 0.000 0.946 221 K CB 1.098 33.813 32.500 0.357 0.000 1.000 221 K HN 0.707 nan 8.250 nan 0.000 0.468 222 M N 4.381 124.046 119.600 0.109 0.000 2.162 222 M HA 0.188 4.675 4.480 0.012 0.000 0.356 222 M C -1.542 174.791 176.300 0.055 0.000 1.303 222 M CA -1.787 53.556 55.300 0.070 0.000 1.116 222 M CB 0.008 32.652 32.600 0.073 0.000 1.632 222 M HN 0.611 nan 8.290 nan 0.000 0.469 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.117 63.100 0.029 0.000 0.800 223 P CB 0.000 31.709 31.700 0.016 0.000 0.726