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 3eql_1_P DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.590 176.600 -0.017 0.000 0.988 74 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 74 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 75 I N 3.605 124.162 120.570 -0.021 0.000 2.310 75 I HA 0.033 4.203 4.170 0.000 0.000 0.287 75 I C 1.141 177.241 176.117 -0.027 0.000 1.073 75 I CA -0.094 61.193 61.300 -0.022 0.000 1.216 75 I CB 1.435 39.419 38.000 -0.026 0.000 1.415 75 I HN 0.592 nan 8.210 nan 0.000 0.480 76 S N 2.089 117.776 115.700 -0.021 0.000 2.490 76 S HA -0.251 4.219 4.470 0.000 0.000 0.264 76 S C 1.416 176.003 174.600 -0.022 0.000 0.992 76 S CA 2.085 60.273 58.200 -0.020 0.000 0.970 76 S CB -0.603 62.595 63.200 -0.004 0.000 0.739 76 S HN 0.711 nan 8.310 nan 0.000 0.518 77 T N 1.778 116.314 114.554 -0.029 0.000 2.953 77 T HA 0.016 4.366 4.350 0.000 0.000 0.247 77 T C 2.333 177.008 174.700 -0.041 0.000 1.029 77 T CA 1.131 63.213 62.100 -0.031 0.000 1.144 77 T CB -0.496 68.323 68.868 -0.082 0.000 0.870 77 T HN 0.793 nan 8.240 nan 0.000 0.446 78 S N 3.052 118.725 115.700 -0.046 0.000 2.356 78 S HA -0.201 4.269 4.470 0.000 0.000 0.223 78 S C 1.923 176.498 174.600 -0.043 0.000 1.032 78 S CA 1.563 59.741 58.200 -0.036 0.000 1.005 78 S CB -0.772 62.410 63.200 -0.030 0.000 0.867 78 S HN 0.736 nan 8.310 nan 0.000 0.449 79 D N 2.448 122.814 120.400 -0.056 0.000 2.219 79 D HA -0.026 4.614 4.640 0.000 0.000 0.205 79 D C -1.000 175.220 176.300 -0.134 0.000 0.970 79 D CA 0.726 54.680 54.000 -0.076 0.000 0.851 79 D CB -1.355 39.404 40.800 -0.068 0.000 0.943 79 D HN 0.337 nan 8.370 nan 0.000 0.488 80 P HA -0.027 nan 4.420 nan 0.000 0.217 80 P C 2.122 179.141 177.300 -0.467 0.000 1.154 80 P CA 0.553 63.431 63.100 -0.370 0.000 0.841 80 P CB 0.155 31.671 31.700 -0.307 0.000 0.788 81 V N 0.361 120.165 119.914 -0.184 0.000 2.252 81 V HA -0.292 3.828 4.120 0.000 0.000 0.249 81 V C 2.585 178.696 176.094 0.028 0.000 1.056 81 V CA 2.021 64.316 62.300 -0.009 0.000 1.022 81 V CB -1.015 30.842 31.823 0.057 0.000 0.641 81 V HN 0.059 nan 8.190 nan 0.000 0.445 82 R N -0.673 119.841 120.500 0.023 0.000 2.096 82 R HA -0.223 4.117 4.340 0.000 0.000 0.240 82 R C 2.494 178.859 176.300 0.109 0.000 1.139 82 R CA 2.004 58.184 56.100 0.134 0.000 0.952 82 R CB -0.298 30.041 30.300 0.064 0.000 0.854 82 R HN 0.584 nan 8.270 nan 0.000 0.436 83 Q N -0.491 119.255 119.800 -0.091 0.000 1.927 83 Q HA -0.234 4.106 4.340 0.000 0.000 0.210 83 Q C 2.085 178.095 176.000 0.018 0.000 1.001 83 Q CA 2.553 58.276 55.803 -0.132 0.000 0.862 83 Q CB -0.396 28.191 28.738 -0.252 0.000 0.934 83 Q HN 0.570 nan 8.270 nan 0.000 0.420 84 Y N -0.620 119.727 120.300 0.078 0.000 2.420 84 Y HA 0.042 4.592 4.550 0.000 0.000 0.292 84 Y C 2.072 178.034 175.900 0.104 0.000 1.119 84 Y CA 0.147 58.298 58.100 0.084 0.000 1.229 84 Y CB -0.709 37.792 38.460 0.068 0.000 1.026 84 Y HN 0.025 nan 8.280 nan 0.000 0.554 85 L N -0.081 121.331 121.223 0.315 0.000 2.191 85 L HA -0.214 4.126 4.340 0.000 0.000 0.212 85 L C 2.549 179.519 176.870 0.167 0.000 1.103 85 L CA 1.411 56.382 54.840 0.218 0.000 0.769 85 L CB -0.652 41.506 42.059 0.166 0.000 0.908 85 L HN 0.463 nan 8.230 nan 0.000 0.438 86 H N -0.221 118.899 119.070 0.082 0.000 2.387 86 H HA -0.177 4.379 4.556 0.000 0.000 0.299 86 H C 2.036 177.403 175.328 0.066 0.000 1.090 86 H CA 1.639 57.722 56.048 0.057 0.000 1.332 86 H CB 0.406 30.191 29.762 0.038 0.000 1.386 86 H HN 0.444 nan 8.280 nan 0.000 0.516 87 E N 0.096 120.428 120.200 0.220 0.000 2.112 87 E HA -0.078 4.272 4.350 0.000 0.000 0.190 87 E C 2.246 178.919 176.600 0.121 0.000 0.979 87 E CA 0.431 56.927 56.400 0.161 0.000 0.814 87 E CB 0.202 30.002 29.700 0.167 0.000 0.762 87 E HN 0.376 nan 8.360 nan 0.000 0.460 88 I N 0.344 120.986 120.570 0.121 0.000 2.315 88 I HA -0.141 4.029 4.170 0.000 0.000 0.248 88 I C 2.438 178.590 176.117 0.057 0.000 1.117 88 I CA 1.149 62.499 61.300 0.083 0.000 1.404 88 I CB -0.411 37.637 38.000 0.080 0.000 1.071 88 I HN 0.112 nan 8.210 nan 0.000 0.419 89 G N -0.109 108.721 108.800 0.050 0.000 2.421 89 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 89 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 89 G C 1.649 176.559 174.900 0.018 0.000 1.171 89 G CA 0.420 45.530 45.100 0.016 0.000 0.775 89 G HN 0.373 nan 8.290 nan 0.000 0.543 90 Q N -0.545 119.277 119.800 0.036 0.000 2.172 90 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 90 Q C 0.868 176.889 176.000 0.034 0.000 0.964 90 Q CA 0.883 56.710 55.803 0.039 0.000 0.855 90 Q CB 0.232 29.010 28.738 0.067 0.000 0.918 90 Q HN 0.441 nan 8.270 nan 0.000 0.444 91 V N 0.812 120.752 119.914 0.044 0.000 2.572 91 V HA 0.277 4.397 4.120 0.000 0.000 0.274 91 V C -2.564 173.543 176.094 0.021 0.000 1.075 91 V CA -1.679 60.637 62.300 0.027 0.000 1.237 91 V CB 0.013 31.864 31.823 0.046 0.000 1.517 91 V HN -0.003 nan 8.190 nan 0.000 0.616 92 P HA 0.186 nan 4.420 nan 0.000 0.268 92 P C -0.217 177.086 177.300 0.005 0.000 1.204 92 P CA 0.191 63.302 63.100 0.017 0.000 0.768 92 P CB 0.759 32.468 31.700 0.016 0.000 0.842 93 L N 4.023 125.250 121.223 0.006 0.000 2.281 93 L HA 0.241 4.581 4.340 0.000 0.000 0.285 93 L C 0.808 177.677 176.870 -0.002 0.000 1.074 93 L CA -0.881 53.953 54.840 -0.009 0.000 0.817 93 L CB 0.386 42.434 42.059 -0.018 0.000 1.168 93 L HN 0.337 nan 8.230 nan 0.000 0.434 94 L N 3.742 124.959 121.223 -0.011 0.000 2.640 94 L HA -0.155 4.185 4.340 0.000 0.000 0.280 94 L C 1.586 178.460 176.870 0.006 0.000 1.229 94 L CA 0.481 55.319 54.840 -0.004 0.000 0.919 94 L CB 0.668 42.720 42.059 -0.012 0.000 1.168 94 L HN 0.785 nan 8.230 nan 0.000 0.496 95 T N 4.413 118.976 114.554 0.015 0.000 2.294 95 T HA -0.314 4.036 4.350 0.000 0.000 0.221 95 T C 1.549 176.269 174.700 0.033 0.000 1.526 95 T CA 2.296 64.412 62.100 0.028 0.000 1.180 95 T CB -0.341 68.541 68.868 0.024 0.000 0.859 95 T HN 0.519 nan 8.240 nan 0.000 0.400 96 L N 0.367 121.605 121.223 0.025 0.000 2.013 96 L HA 0.014 4.354 4.340 0.000 0.000 0.204 96 L C 2.756 179.641 176.870 0.025 0.000 1.081 96 L CA 1.326 56.185 54.840 0.032 0.000 0.751 96 L CB -0.879 41.191 42.059 0.018 0.000 0.901 96 L HN 0.332 nan 8.230 nan 0.000 0.440 97 E N 0.812 121.016 120.200 0.006 0.000 2.019 97 E HA -0.298 4.052 4.350 0.000 0.000 0.208 97 E C 2.095 178.682 176.600 -0.022 0.000 1.030 97 E CA 2.026 58.420 56.400 -0.010 0.000 0.856 97 E CB -0.303 29.388 29.700 -0.016 0.000 0.781 97 E HN 0.458 nan 8.360 nan 0.000 0.471 98 E N 0.514 120.698 120.200 -0.027 0.000 2.130 98 E HA -0.232 4.118 4.350 0.000 0.000 0.196 98 E C 2.085 178.658 176.600 -0.046 0.000 0.998 98 E CA 1.321 57.693 56.400 -0.047 0.000 0.806 98 E CB -0.105 29.564 29.700 -0.051 0.000 0.738 98 E HN 0.353 nan 8.360 nan 0.000 0.459 99 E N 0.325 120.513 120.200 -0.020 0.000 2.107 99 E HA -0.103 4.247 4.350 0.000 0.000 0.191 99 E C 2.270 178.873 176.600 0.005 0.000 0.982 99 E CA 0.620 57.012 56.400 -0.013 0.000 0.809 99 E CB 0.046 29.763 29.700 0.028 0.000 0.756 99 E HN 0.055 nan 8.360 nan 0.000 0.459 100 V N 1.984 121.903 119.914 0.009 0.000 2.287 100 V HA -0.284 3.836 4.120 0.000 0.000 0.248 100 V C 2.195 178.208 176.094 -0.135 0.000 1.053 100 V CA 1.921 64.200 62.300 -0.034 0.000 1.027 100 V CB -0.378 31.440 31.823 -0.009 0.000 0.646 100 V HN 0.250 nan 8.190 nan 0.000 0.447 101 E N -0.271 119.869 120.200 -0.100 0.000 2.015 101 E HA -0.186 4.164 4.350 0.000 0.000 0.191 101 E C 2.279 178.809 176.600 -0.118 0.000 0.991 101 E CA 1.440 57.770 56.400 -0.116 0.000 0.802 101 E CB -0.253 29.396 29.700 -0.084 0.000 0.759 101 E HN 0.479 nan 8.360 nan 0.000 0.447 102 L N 0.768 121.939 121.223 -0.087 0.000 2.021 102 L HA -0.278 4.062 4.340 0.000 0.000 0.215 102 L C 2.658 179.481 176.870 -0.078 0.000 1.074 102 L CA 1.354 56.154 54.840 -0.068 0.000 0.760 102 L CB -0.651 41.373 42.059 -0.058 0.000 0.889 102 L HN 0.166 nan 8.230 nan 0.000 0.433 103 A N 0.933 123.704 122.820 -0.082 0.000 1.877 103 A HA -0.243 4.077 4.320 0.000 0.000 0.216 103 A C 2.387 179.870 177.584 -0.169 0.000 1.186 103 A CA 2.016 54.023 52.037 -0.049 0.000 0.620 103 A CB -0.653 18.392 19.000 0.074 0.000 0.822 103 A HN 0.558 nan 8.150 nan 0.000 0.443 104 R N -0.117 120.155 120.500 -0.381 0.000 2.115 104 R HA -0.086 4.254 4.340 0.000 0.000 0.230 104 R C 1.814 177.995 176.300 -0.199 0.000 1.111 104 R CA 1.727 57.540 56.100 -0.478 0.000 0.976 104 R CB -0.408 29.514 30.300 -0.630 0.000 0.870 104 R HN 0.437 nan 8.270 nan 0.000 0.445 105 K N 0.749 121.063 120.400 -0.143 0.000 2.097 105 K HA -0.038 4.282 4.320 0.000 0.000 0.205 105 K C 2.065 178.639 176.600 -0.044 0.000 1.050 105 K CA 1.375 57.615 56.287 -0.079 0.000 0.938 105 K CB -0.040 32.424 32.500 -0.061 0.000 0.718 105 K HN -0.011 nan 8.250 nan 0.000 0.442 106 V N 1.631 121.523 119.914 -0.036 0.000 2.295 106 V HA -0.242 3.878 4.120 0.000 0.000 0.246 106 V C 2.175 178.278 176.094 0.016 0.000 1.049 106 V CA 1.764 64.063 62.300 -0.002 0.000 1.024 106 V CB -0.309 31.521 31.823 0.012 0.000 0.648 106 V HN 0.343 nan 8.190 nan 0.000 0.447 107 E N -0.481 119.730 120.200 0.018 0.000 2.150 107 E HA -0.248 4.102 4.350 0.000 0.000 0.193 107 E C 2.183 178.807 176.600 0.040 0.000 0.985 107 E CA 1.035 57.465 56.400 0.050 0.000 0.814 107 E CB 0.052 29.809 29.700 0.096 0.000 0.752 107 E HN 0.525 nan 8.360 nan 0.000 0.466 108 E N -0.232 119.974 120.200 0.010 0.000 2.274 108 E HA -0.078 4.272 4.350 0.000 0.000 0.194 108 E C 1.723 178.335 176.600 0.020 0.000 0.996 108 E CA 1.109 57.512 56.400 0.005 0.000 0.840 108 E CB -0.354 29.323 29.700 -0.040 0.000 0.772 108 E HN 0.299 nan 8.360 nan 0.000 0.491 109 G N 0.804 109.616 108.800 0.020 0.000 2.404 109 G HA2 -0.290 3.670 3.960 0.000 0.000 0.215 109 G HA3 -0.290 3.670 3.960 0.000 0.000 0.215 109 G C 1.608 176.542 174.900 0.056 0.000 1.174 109 G CA 0.926 46.047 45.100 0.034 0.000 0.780 109 G HN 0.349 nan 8.290 nan 0.000 0.537 110 M N 0.422 120.054 119.600 0.053 0.000 2.163 110 M HA -0.162 4.318 4.480 0.000 0.000 0.258 110 M C 2.535 178.882 176.300 0.077 0.000 1.071 110 M CA 2.366 57.701 55.300 0.058 0.000 1.093 110 M CB -0.387 32.247 32.600 0.056 0.000 1.285 110 M HN 0.341 nan 8.290 nan 0.000 0.420 111 E N 0.226 120.480 120.200 0.090 0.000 2.070 111 E HA -0.245 4.105 4.350 0.000 0.000 0.197 111 E C 2.007 178.722 176.600 0.192 0.000 1.004 111 E CA 1.509 57.983 56.400 0.124 0.000 0.805 111 E CB -0.390 29.390 29.700 0.135 0.000 0.744 111 E HN 0.705 nan 8.360 nan 0.000 0.451 112 A N 1.447 124.406 122.820 0.232 0.000 1.873 112 A HA -0.241 4.079 4.320 0.000 0.000 0.218 112 A C 2.248 179.970 177.584 0.229 0.000 1.193 112 A CA 1.678 53.947 52.037 0.387 0.000 0.629 112 A CB -0.870 18.257 19.000 0.212 0.000 0.826 112 A HN 0.179 nan 8.150 nan 0.000 0.447 113 I N -0.498 120.149 120.570 0.128 0.000 2.151 113 I HA -0.336 3.834 4.170 0.000 0.000 0.243 113 I C 2.536 178.683 176.117 0.049 0.000 1.080 113 I CA 1.984 63.328 61.300 0.074 0.000 1.339 113 I CB -0.343 37.689 38.000 0.052 0.000 1.039 113 I HN 0.327 nan 8.210 nan 0.000 0.409 114 K N 0.832 121.263 120.400 0.052 0.000 2.057 114 K HA -0.157 4.163 4.320 0.000 0.000 0.207 114 K C 2.065 178.664 176.600 -0.001 0.000 1.049 114 K CA 1.272 57.575 56.287 0.027 0.000 0.931 114 K CB -0.128 32.393 32.500 0.035 0.000 0.714 114 K HN 0.311 nan 8.250 nan 0.000 0.440 115 K N 0.748 121.144 120.400 -0.007 0.000 2.288 115 K HA -0.024 4.296 4.320 0.000 0.000 0.201 115 K C 2.027 178.549 176.600 -0.131 0.000 1.048 115 K CA 0.649 56.871 56.287 -0.109 0.000 0.956 115 K CB 0.017 32.361 32.500 -0.260 0.000 0.746 115 K HN 0.104 nan 8.250 nan 0.000 0.461 116 L N 0.828 122.018 121.223 -0.055 0.000 2.044 116 L HA -0.157 4.183 4.340 0.000 0.000 0.205 116 L C 2.448 179.285 176.870 -0.055 0.000 1.075 116 L CA 1.214 56.027 54.840 -0.046 0.000 0.747 116 L CB -0.590 41.479 42.059 0.015 0.000 0.903 116 L HN 0.173 nan 8.230 nan 0.000 0.435 117 S N -0.448 115.232 115.700 -0.033 0.000 2.383 117 S HA -0.208 4.262 4.470 0.000 0.000 0.229 117 S C 1.696 176.267 174.600 -0.047 0.000 1.030 117 S CA 1.177 59.358 58.200 -0.032 0.000 1.002 117 S CB -0.423 62.768 63.200 -0.016 0.000 0.829 117 S HN 0.448 nan 8.310 nan 0.000 0.467 118 E N 1.290 121.455 120.200 -0.058 0.000 2.031 118 E HA -0.087 4.263 4.350 0.000 0.000 0.193 118 E C 1.936 178.481 176.600 -0.092 0.000 0.994 118 E CA 1.542 57.902 56.400 -0.067 0.000 0.800 118 E CB -0.367 29.289 29.700 -0.073 0.000 0.752 118 E HN 0.615 nan 8.360 nan 0.000 0.447 119 I N 0.407 120.896 120.570 -0.135 0.000 3.059 119 I HA -0.094 4.076 4.170 0.000 0.000 0.270 119 I C 1.662 177.685 176.117 -0.158 0.000 1.238 119 I CA 0.754 61.936 61.300 -0.197 0.000 1.478 119 I CB 0.136 37.921 38.000 -0.358 0.000 1.097 119 I HN 0.001 nan 8.210 nan 0.000 0.455 120 T N -0.502 113.987 114.554 -0.109 0.000 2.990 120 T HA 0.255 4.605 4.350 0.000 0.000 0.250 120 T C 1.619 176.284 174.700 -0.058 0.000 1.041 120 T CA 0.555 62.607 62.100 -0.081 0.000 1.010 120 T CB 0.718 69.549 68.868 -0.063 0.000 1.003 120 T HN 0.467 nan 8.240 nan 0.000 0.499 121 G N 1.492 110.260 108.800 -0.053 0.000 2.162 121 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 121 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 121 G C -0.051 174.832 174.900 -0.029 0.000 0.976 121 G CA 0.022 45.099 45.100 -0.038 0.000 0.655 121 G HN 0.479 nan 8.290 nan 0.000 0.533 122 L N 1.213 122.419 121.223 -0.029 0.000 2.343 122 L HA 0.538 4.878 4.340 0.000 0.000 0.275 122 L C 0.349 177.210 176.870 -0.016 0.000 1.056 122 L CA -0.561 54.267 54.840 -0.021 0.000 0.804 122 L CB 0.950 42.996 42.059 -0.020 0.000 1.203 122 L HN 0.239 nan 8.230 nan 0.000 0.440 123 D N 3.433 123.827 120.400 -0.010 0.000 2.368 123 D HA 0.072 4.712 4.640 0.000 0.000 0.240 123 D C -1.863 174.436 176.300 -0.002 0.000 1.169 123 D CA -0.742 53.255 54.000 -0.005 0.000 0.906 123 D CB 0.258 41.056 40.800 -0.004 0.000 1.187 123 D HN 0.334 nan 8.370 nan 0.000 0.435 124 P HA -0.068 nan 4.420 nan 0.000 0.225 124 P C 0.323 177.629 177.300 0.008 0.000 1.156 124 P CA 0.732 63.837 63.100 0.008 0.000 0.787 124 P CB 0.229 31.936 31.700 0.012 0.000 0.802 125 D N -0.620 119.783 120.400 0.006 0.000 2.178 125 D HA -0.089 4.551 4.640 0.000 0.000 0.202 125 D C 1.581 177.883 176.300 0.004 0.000 0.974 125 D CA 1.020 55.024 54.000 0.005 0.000 0.841 125 D CB -0.447 40.356 40.800 0.004 0.000 0.953 125 D HN 0.174 nan 8.370 nan 0.000 0.478 126 L N 0.618 121.843 121.223 0.002 0.000 2.270 126 L HA 0.035 4.375 4.340 0.000 0.000 0.210 126 L C 2.436 179.307 176.870 0.002 0.000 1.104 126 L CA 0.616 55.456 54.840 0.000 0.000 0.804 126 L CB -0.229 41.828 42.059 -0.003 0.000 0.937 126 L HN 0.007 nan 8.230 nan 0.000 0.450 127 I N -1.119 119.453 120.570 0.004 0.000 2.333 127 I HA -0.193 3.977 4.170 0.000 0.000 0.246 127 I C 2.601 178.725 176.117 0.011 0.000 1.106 127 I CA 0.754 62.059 61.300 0.008 0.000 1.411 127 I CB -0.379 37.628 38.000 0.012 0.000 1.082 127 I HN 0.254 nan 8.210 nan 0.000 0.420 128 R N 0.955 121.462 120.500 0.012 0.000 2.081 128 R HA -0.164 4.176 4.340 0.000 0.000 0.235 128 R C 2.166 178.471 176.300 0.009 0.000 1.131 128 R CA 1.471 57.578 56.100 0.012 0.000 0.960 128 R CB 0.021 30.328 30.300 0.012 0.000 0.856 128 R HN 0.380 nan 8.270 nan 0.000 0.436 129 E N -0.539 119.665 120.200 0.006 0.000 2.158 129 E HA -0.099 4.251 4.350 0.000 0.000 0.191 129 E C 1.913 178.516 176.600 0.005 0.000 0.982 129 E CA 0.854 57.257 56.400 0.005 0.000 0.823 129 E CB 0.294 29.996 29.700 0.003 0.000 0.766 129 E HN 0.146 nan 8.360 nan 0.000 0.468 130 V N 0.765 120.681 119.914 0.004 0.000 2.453 130 V HA -0.167 3.953 4.120 0.000 0.000 0.247 130 V C 2.258 178.354 176.094 0.004 0.000 1.048 130 V CA 1.006 63.308 62.300 0.003 0.000 1.049 130 V CB -0.030 31.794 31.823 0.001 0.000 0.672 130 V HN 0.105 nan 8.190 nan 0.000 0.457 131 V N -0.261 119.657 119.914 0.006 0.000 2.548 131 V HA -0.146 3.974 4.120 0.000 0.000 0.249 131 V C 2.606 178.705 176.094 0.007 0.000 1.055 131 V CA 1.601 63.905 62.300 0.008 0.000 1.065 131 V CB -0.611 31.219 31.823 0.013 0.000 0.681 131 V HN 0.471 nan 8.190 nan 0.000 0.462 132 R N -0.026 120.478 120.500 0.006 0.000 2.075 132 R HA -0.090 4.250 4.340 0.000 0.000 0.232 132 R C 2.440 178.742 176.300 0.004 0.000 1.126 132 R CA 1.370 57.473 56.100 0.004 0.000 0.963 132 R CB -0.586 29.716 30.300 0.003 0.000 0.858 132 R HN 0.524 nan 8.270 nan 0.000 0.435 133 A N 1.708 124.532 122.820 0.006 0.000 1.859 133 A HA -0.238 4.082 4.320 0.000 0.000 0.217 133 A C 2.035 179.623 177.584 0.007 0.000 1.198 133 A CA 1.707 53.748 52.037 0.007 0.000 0.629 133 A CB -0.321 18.685 19.000 0.009 0.000 0.830 133 A HN 0.073 nan 8.150 nan 0.000 0.446 134 K N -0.861 119.543 120.400 0.007 0.000 2.148 134 K HA 0.084 4.404 4.320 0.000 0.000 0.204 134 K C 1.680 178.285 176.600 0.008 0.000 1.050 134 K CA 0.733 57.024 56.287 0.008 0.000 0.942 134 K CB -0.159 32.346 32.500 0.008 0.000 0.724 134 K HN 0.473 nan 8.250 nan 0.000 0.446 135 I N 0.322 120.895 120.570 0.006 0.000 2.585 135 I HA -0.061 4.109 4.170 0.000 0.000 0.254 135 I C 1.360 177.474 176.117 -0.004 0.000 1.129 135 I CA 0.944 62.246 61.300 0.003 0.000 1.455 135 I CB -0.133 37.869 38.000 0.004 0.000 1.111 135 I HN 0.055 nan 8.210 nan 0.000 0.433 136 L N -1.168 120.053 121.223 -0.004 0.000 2.316 136 L HA 0.558 4.898 4.340 0.000 0.000 0.207 136 L C 0.848 177.716 176.870 -0.003 0.000 1.070 136 L CA 0.597 55.432 54.840 -0.008 0.000 0.820 136 L CB -0.692 41.361 42.059 -0.009 0.000 0.992 136 L HN 0.049 nan 8.230 nan 0.000 0.466 137 G N -0.998 107.804 108.800 0.002 0.000 2.667 137 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 137 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 137 G C -1.064 173.841 174.900 0.009 0.000 1.467 137 G CA -0.086 45.017 45.100 0.005 0.000 0.852 137 G HN 0.051 nan 8.290 nan 0.000 0.521 138 S N -0.152 115.553 115.700 0.009 0.000 2.587 138 S HA 0.432 4.902 4.470 0.000 0.000 0.252 138 S C 2.327 176.938 174.600 0.018 0.000 1.282 138 S CA 0.293 58.499 58.200 0.010 0.000 0.977 138 S CB 0.418 63.621 63.200 0.005 0.000 1.015 138 S HN 1.488 nan 8.310 nan 0.000 0.557 139 A N 1.244 124.075 122.820 0.018 0.000 1.948 139 A HA -0.239 4.081 4.320 0.000 0.000 0.220 139 A C 2.103 179.716 177.584 0.049 0.000 1.177 139 A CA 2.232 54.289 52.037 0.034 0.000 0.636 139 A CB -1.018 17.995 19.000 0.021 0.000 0.815 139 A HN 0.823 nan 8.150 nan 0.000 0.449 140 R N -0.736 119.777 120.500 0.022 0.000 2.136 140 R HA -0.175 4.165 4.340 0.000 0.000 0.242 140 R C 1.844 178.173 176.300 0.049 0.000 1.131 140 R CA 1.898 58.009 56.100 0.019 0.000 0.937 140 R CB -1.460 28.842 30.300 0.003 0.000 0.863 140 R HN 0.298 nan 8.270 nan 0.000 0.435 141 V N 1.015 120.952 119.914 0.037 0.000 2.626 141 V HA -0.107 4.013 4.120 0.000 0.000 0.252 141 V C 2.372 178.492 176.094 0.043 0.000 1.067 141 V CA 1.505 63.826 62.300 0.035 0.000 1.081 141 V CB -0.385 31.451 31.823 0.021 0.000 0.686 141 V HN 0.347 nan 8.190 nan 0.000 0.468 142 R N -1.402 119.130 120.500 0.053 0.000 2.100 142 R HA -0.046 4.294 4.340 0.000 0.000 0.220 142 R C 2.313 178.649 176.300 0.060 0.000 1.091 142 R CA 1.146 57.273 56.100 0.046 0.000 0.986 142 R CB -0.518 29.805 30.300 0.039 0.000 0.888 142 R HN 0.635 nan 8.270 nan 0.000 0.444 143 H N 1.162 120.232 119.070 0.000 0.000 2.333 143 H HA 0.014 4.570 4.556 0.000 0.000 0.302 143 H C 1.942 177.270 175.328 0.001 0.000 1.075 143 H CA 1.509 57.558 56.048 0.000 0.000 1.348 143 H CB 0.124 29.887 29.762 0.000 0.000 1.393 143 H HN 0.074 nan 8.280 nan 0.000 0.509 144 I N 0.535 121.236 120.570 0.219 0.000 2.206 144 I HA -0.113 4.057 4.170 0.000 0.000 0.239 144 I C -0.288 175.860 176.117 0.051 0.000 1.078 144 I CA 0.468 61.856 61.300 0.147 0.000 1.367 144 I CB -1.330 36.737 38.000 0.111 0.000 1.078 144 I HN 0.235 nan 8.210 nan 0.000 0.413 145 P HA -0.120 nan 4.420 nan 0.000 0.212 145 P C 0.571 177.871 177.300 -0.001 0.000 1.178 145 P CA 1.161 64.271 63.100 0.017 0.000 0.915 145 P CB -0.229 31.482 31.700 0.018 0.000 0.788 146 G N -0.960 107.834 108.800 -0.010 0.000 2.319 146 G HA2 0.358 4.318 3.960 0.000 0.000 0.308 146 G HA3 0.358 4.318 3.960 0.000 0.000 0.308 146 G C 0.576 175.437 174.900 -0.066 0.000 1.117 146 G CA -0.507 44.576 45.100 -0.028 0.000 0.903 146 G HN 0.037 nan 8.290 nan 0.000 0.436 147 L N 1.127 122.302 121.223 -0.079 0.000 1.924 147 L HA 0.060 4.400 4.340 0.000 0.000 0.237 147 L C 1.386 178.128 176.870 -0.212 0.000 1.090 147 L CA 1.262 56.018 54.840 -0.141 0.000 0.829 147 L CB -0.064 41.938 42.059 -0.095 0.000 0.903 147 L HN 0.429 nan 8.230 nan 0.000 0.430 148 K N -0.393 119.917 120.400 -0.150 0.000 2.793 148 K HA 0.165 4.485 4.320 0.000 0.000 0.269 148 K C -0.525 176.031 176.600 -0.074 0.000 1.124 148 K CA 0.022 56.222 56.287 -0.145 0.000 1.074 148 K CB 1.278 33.667 32.500 -0.186 0.000 1.322 148 K HN 0.292 nan 8.250 nan 0.000 0.532 149 E N 0.977 121.146 120.200 -0.052 0.000 2.568 149 E HA 0.023 4.373 4.350 0.000 0.000 0.220 149 E C -0.585 176.003 176.600 -0.021 0.000 0.869 149 E CA 0.175 56.556 56.400 -0.031 0.000 1.268 149 E CB 1.328 31.013 29.700 -0.026 0.000 1.252 149 E HN 0.413 nan 8.360 nan 0.000 0.606 150 T N 1.434 115.975 114.554 -0.021 0.000 2.874 150 T HA 0.378 4.728 4.350 0.000 0.000 0.321 150 T C -0.067 174.633 174.700 -0.000 0.000 1.075 150 T CA -0.554 61.540 62.100 -0.009 0.000 0.966 150 T CB -0.095 68.769 68.868 -0.005 0.000 1.001 150 T HN 0.009 nan 8.240 nan 0.000 0.476 151 L N 5.567 126.794 121.223 0.006 0.000 2.654 151 L HA 0.111 4.451 4.340 0.000 0.000 0.271 151 L C 1.979 178.864 176.870 0.026 0.000 1.169 151 L CA -0.181 54.671 54.840 0.020 0.000 0.947 151 L CB 0.062 42.132 42.059 0.017 0.000 1.232 151 L HN 0.735 nan 8.230 nan 0.000 0.486 152 D N 4.871 125.297 120.400 0.042 0.000 2.092 152 D HA -0.137 4.503 4.640 0.000 0.000 0.193 152 D C -0.722 175.593 176.300 0.025 0.000 0.994 152 D CA 1.588 55.610 54.000 0.036 0.000 0.828 152 D CB -0.330 40.501 40.800 0.052 0.000 0.963 152 D HN 0.378 nan 8.370 nan 0.000 0.450 153 P HA -0.071 nan 4.420 nan 0.000 0.206 153 P C 1.518 178.826 177.300 0.012 0.000 1.209 153 P CA 0.993 64.103 63.100 0.017 0.000 0.923 153 P CB -0.078 31.632 31.700 0.016 0.000 0.761 154 K N -0.917 119.490 120.400 0.012 0.000 2.113 154 K HA -0.137 4.183 4.320 0.000 0.000 0.208 154 K C 1.983 178.587 176.600 0.006 0.000 1.047 154 K CA 1.985 58.277 56.287 0.008 0.000 0.928 154 K CB -0.585 31.920 32.500 0.009 0.000 0.716 154 K HN 0.148 nan 8.250 nan 0.000 0.446 155 T N 0.167 114.726 114.554 0.008 0.000 2.770 155 T HA -0.060 4.290 4.350 0.000 0.000 0.258 155 T C 1.877 176.579 174.700 0.003 0.000 1.039 155 T CA 1.072 63.174 62.100 0.004 0.000 1.143 155 T CB -0.029 68.841 68.868 0.004 0.000 0.866 155 T HN -0.055 nan 8.240 nan 0.000 0.428 156 V N 1.889 121.806 119.914 0.006 0.000 2.343 156 V HA -0.111 4.009 4.120 0.000 0.000 0.247 156 V C 2.645 178.741 176.094 0.002 0.000 1.051 156 V CA 1.484 63.786 62.300 0.004 0.000 1.036 156 V CB -0.498 31.329 31.823 0.008 0.000 0.654 156 V HN 0.406 nan 8.190 nan 0.000 0.451 157 E N -0.165 120.037 120.200 0.004 0.000 2.204 157 E HA -0.202 4.148 4.350 0.000 0.000 0.194 157 E C 2.237 178.837 176.600 -0.001 0.000 0.989 157 E CA 0.867 57.268 56.400 0.002 0.000 0.824 157 E CB -0.080 29.622 29.700 0.004 0.000 0.756 157 E HN 0.718 nan 8.360 nan 0.000 0.477 158 E N 0.591 120.790 120.200 -0.001 0.000 2.150 158 E HA -0.139 4.211 4.350 0.000 0.000 0.193 158 E C 1.991 178.587 176.600 -0.006 0.000 0.985 158 E CA 0.490 56.888 56.400 -0.003 0.000 0.814 158 E CB 0.153 29.851 29.700 -0.003 0.000 0.752 158 E HN 0.142 nan 8.360 nan 0.000 0.466 159 I N 1.683 122.250 120.570 -0.006 0.000 2.202 159 I HA -0.237 3.933 4.170 0.000 0.000 0.242 159 I C 1.921 178.031 176.117 -0.011 0.000 1.091 159 I CA 1.184 62.478 61.300 -0.009 0.000 1.368 159 I CB -1.167 36.829 38.000 -0.006 0.000 1.058 159 I HN 0.117 nan 8.210 nan 0.000 0.410 160 D N 0.744 121.138 120.400 -0.010 0.000 2.182 160 D HA -0.213 4.427 4.640 0.000 0.000 0.201 160 D C 2.158 178.448 176.300 -0.016 0.000 0.986 160 D CA 1.078 55.069 54.000 -0.014 0.000 0.847 160 D CB 0.013 40.807 40.800 -0.009 0.000 0.942 160 D HN 0.480 nan 8.370 nan 0.000 0.467 161 Q N 0.762 120.556 119.800 -0.010 0.000 1.975 161 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 161 Q C 2.151 178.145 176.000 -0.011 0.000 0.990 161 Q CA 1.373 57.171 55.803 -0.008 0.000 0.845 161 Q CB 0.101 28.836 28.738 -0.006 0.000 0.913 161 Q HN 0.153 nan 8.270 nan 0.000 0.420 162 K N 0.112 120.503 120.400 -0.014 0.000 2.074 162 K HA -0.195 4.125 4.320 0.000 0.000 0.209 162 K C 2.122 178.709 176.600 -0.021 0.000 1.048 162 K CA 1.299 57.574 56.287 -0.020 0.000 0.926 162 K CB -0.210 32.275 32.500 -0.025 0.000 0.713 162 K HN 0.189 nan 8.250 nan 0.000 0.444 163 L N 0.934 122.144 121.223 -0.022 0.000 2.046 163 L HA -0.206 4.134 4.340 0.000 0.000 0.208 163 L C 2.418 179.273 176.870 -0.025 0.000 1.077 163 L CA 1.418 56.243 54.840 -0.024 0.000 0.747 163 L CB -0.289 41.750 42.059 -0.035 0.000 0.896 163 L HN 0.101 nan 8.230 nan 0.000 0.432 164 K N -0.385 120.000 120.400 -0.026 0.000 2.026 164 K HA -0.142 4.178 4.320 0.000 0.000 0.208 164 K C 2.291 178.898 176.600 0.010 0.000 1.048 164 K CA 1.681 57.958 56.287 -0.017 0.000 0.929 164 K CB -0.139 32.355 32.500 -0.008 0.000 0.713 164 K HN 0.170 nan 8.250 nan 0.000 0.439 165 S N 1.373 117.080 115.700 0.011 0.000 2.407 165 S HA -0.130 4.340 4.470 0.000 0.000 0.235 165 S C 0.739 175.368 174.600 0.049 0.000 1.036 165 S CA 0.723 58.935 58.200 0.021 0.000 1.013 165 S CB -0.347 62.857 63.200 0.006 0.000 0.820 165 S HN 0.226 nan 8.310 nan 0.000 0.476 166 L N 3.086 124.344 121.223 0.058 0.000 2.700 166 L HA 0.062 4.402 4.340 0.000 0.000 0.272 166 L C -2.105 174.867 176.870 0.170 0.000 1.176 166 L CA -1.272 53.660 54.840 0.154 0.000 0.961 166 L CB -0.453 41.698 42.059 0.154 0.000 1.249 166 L HN 0.033 nan 8.230 nan 0.000 0.487 167 P HA -0.078 nan 4.420 nan 0.000 0.276 167 P C 0.769 178.103 177.300 0.056 0.000 1.264 167 P CA -0.195 62.958 63.100 0.088 0.000 0.815 167 P CB 0.485 32.223 31.700 0.063 0.000 1.121 168 K N 0.213 120.633 120.400 0.033 0.000 2.144 168 K HA -0.273 4.047 4.320 0.000 0.000 0.209 168 K C 1.659 178.273 176.600 0.023 0.000 1.047 168 K CA 2.090 58.398 56.287 0.035 0.000 0.927 168 K CB -0.265 32.245 32.500 0.016 0.000 0.716 168 K HN 0.509 nan 8.250 nan 0.000 0.454 169 E N -0.457 119.703 120.200 -0.067 0.000 1.998 169 E HA -0.173 4.177 4.350 0.000 0.000 0.196 169 E C 2.021 178.590 176.600 -0.052 0.000 1.003 169 E CA 1.298 57.604 56.400 -0.158 0.000 0.829 169 E CB -0.322 29.108 29.700 -0.450 0.000 0.777 169 E HN 0.498 nan 8.360 nan 0.000 0.460 170 H N 0.574 119.715 119.070 0.118 0.000 2.470 170 H HA 0.061 4.617 4.556 0.000 0.000 0.289 170 H C 1.942 177.395 175.328 0.208 0.000 1.033 170 H CA 0.864 56.985 56.048 0.120 0.000 1.331 170 H CB -0.075 29.672 29.762 -0.025 0.000 1.414 170 H HN 0.096 nan 8.280 nan 0.000 0.545 171 K N 1.992 122.530 120.400 0.230 0.000 2.160 171 K HA -0.183 4.137 4.320 0.000 0.000 0.206 171 K C 2.373 179.070 176.600 0.161 0.000 1.047 171 K CA 1.014 57.382 56.287 0.136 0.000 0.930 171 K CB 0.024 32.585 32.500 0.101 0.000 0.720 171 K HN 0.132 nan 8.250 nan 0.000 0.450 172 R N -0.364 120.270 120.500 0.224 0.000 2.170 172 R HA -0.200 4.140 4.340 0.000 0.000 0.242 172 R C 1.523 177.847 176.300 0.039 0.000 1.145 172 R CA 1.667 57.854 56.100 0.145 0.000 0.984 172 R CB -0.262 30.067 30.300 0.048 0.000 0.869 172 R HN 0.292 nan 8.270 nan 0.000 0.455 173 Y N 0.341 120.681 120.300 0.067 0.000 2.286 173 Y HA -0.125 4.425 4.550 0.000 0.000 0.293 173 Y C 2.134 178.053 175.900 0.032 0.000 1.124 173 Y CA 1.223 59.354 58.100 0.052 0.000 1.178 173 Y CB -0.295 38.199 38.460 0.057 0.000 1.010 173 Y HN 0.084 nan 8.280 nan 0.000 0.536 174 L N -1.048 120.248 121.223 0.122 0.000 2.027 174 L HA -0.227 4.113 4.340 0.000 0.000 0.206 174 L C 2.417 179.295 176.870 0.013 0.000 1.074 174 L CA 1.665 56.517 54.840 0.020 0.000 0.745 174 L CB -0.547 41.468 42.059 -0.075 0.000 0.898 174 L HN 0.201 nan 8.230 nan 0.000 0.433 175 H N -0.213 118.876 119.070 0.031 0.000 2.394 175 H HA -0.191 4.365 4.556 0.000 0.000 0.297 175 H C 2.251 177.568 175.328 -0.019 0.000 1.113 175 H CA 2.203 58.253 56.048 0.003 0.000 1.277 175 H CB -0.152 29.607 29.762 -0.005 0.000 1.370 175 H HN 0.374 nan 8.280 nan 0.000 0.506 176 I N 0.319 120.938 120.570 0.082 0.000 2.333 176 I HA -0.108 4.062 4.170 0.000 0.000 0.246 176 I C 2.657 178.783 176.117 0.015 0.000 1.106 176 I CA 1.066 62.366 61.300 -0.001 0.000 1.411 176 I CB -0.600 37.334 38.000 -0.110 0.000 1.082 176 I HN 0.143 nan 8.210 nan 0.000 0.420 177 A N 0.382 123.223 122.820 0.035 0.000 1.940 177 A HA -0.211 4.109 4.320 0.000 0.000 0.219 177 A C 2.424 180.027 177.584 0.031 0.000 1.176 177 A CA 1.485 53.545 52.037 0.038 0.000 0.631 177 A CB -0.554 18.477 19.000 0.052 0.000 0.814 177 A HN 0.313 nan 8.150 nan 0.000 0.446 178 R N -0.656 119.867 120.500 0.038 0.000 2.096 178 R HA -0.154 4.186 4.340 0.000 0.000 0.235 178 R C 2.218 178.537 176.300 0.031 0.000 1.127 178 R CA 1.531 57.653 56.100 0.036 0.000 0.968 178 R CB -0.311 30.021 30.300 0.054 0.000 0.861 178 R HN 0.837 nan 8.270 nan 0.000 0.440 179 E N 0.227 120.445 120.200 0.031 0.000 2.170 179 E HA -0.079 4.271 4.350 0.000 0.000 0.191 179 E C 2.034 178.641 176.600 0.013 0.000 0.981 179 E CA 0.767 57.180 56.400 0.021 0.000 0.830 179 E CB -0.137 29.571 29.700 0.012 0.000 0.775 179 E HN 0.335 nan 8.360 nan 0.000 0.470 180 G N 1.326 110.132 108.800 0.009 0.000 2.505 180 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 180 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 180 G C 1.473 176.376 174.900 0.006 0.000 1.145 180 G CA 1.176 46.279 45.100 0.004 0.000 0.761 180 G HN 0.398 nan 8.290 nan 0.000 0.571 181 E N 0.057 120.262 120.200 0.008 0.000 2.122 181 E HA 0.164 4.514 4.350 0.000 0.000 0.190 181 E C 2.868 179.465 176.600 -0.005 0.000 0.977 181 E CA 0.569 56.970 56.400 0.002 0.000 0.820 181 E CB -0.130 29.571 29.700 0.003 0.000 0.770 181 E HN 0.316 nan 8.360 nan 0.000 0.462 182 A N 1.635 124.456 122.820 0.002 0.000 1.892 182 A HA -0.244 4.076 4.320 0.000 0.000 0.218 182 A C 2.411 180.009 177.584 0.024 0.000 1.188 182 A CA 2.218 54.256 52.037 0.002 0.000 0.631 182 A CB -0.943 18.072 19.000 0.026 0.000 0.822 182 A HN 0.400 nan 8.150 nan 0.000 0.447 183 A N -0.692 122.156 122.820 0.046 0.000 1.902 183 A HA -0.185 4.135 4.320 0.000 0.000 0.217 183 A C 2.246 179.853 177.584 0.038 0.000 1.181 183 A CA 1.773 53.850 52.037 0.067 0.000 0.623 183 A CB -0.595 18.415 19.000 0.017 0.000 0.818 183 A HN 0.569 nan 8.150 nan 0.000 0.443 184 R N -0.436 120.065 120.500 0.002 0.000 2.112 184 R HA -0.256 4.084 4.340 0.000 0.000 0.242 184 R C 2.318 178.600 176.300 -0.031 0.000 1.137 184 R CA 2.330 58.419 56.100 -0.018 0.000 0.944 184 R CB -0.427 29.865 30.300 -0.013 0.000 0.857 184 R HN 0.703 nan 8.270 nan 0.000 0.435 185 Q N -1.271 118.502 119.800 -0.046 0.000 2.167 185 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 185 Q C 2.117 178.075 176.000 -0.070 0.000 0.970 185 Q CA 0.967 56.726 55.803 -0.074 0.000 0.855 185 Q CB -0.049 28.622 28.738 -0.112 0.000 0.911 185 Q HN 0.525 nan 8.270 nan 0.000 0.438 186 H N 0.361 119.407 119.070 -0.039 0.000 2.353 186 H HA -0.123 4.433 4.556 0.000 0.000 0.300 186 H C 2.068 177.358 175.328 -0.063 0.000 1.090 186 H CA 1.151 57.176 56.048 -0.039 0.000 1.327 186 H CB -0.123 29.617 29.762 -0.038 0.000 1.383 186 H HN 0.230 nan 8.280 nan 0.000 0.508 187 L N 0.332 121.569 121.223 0.023 0.000 2.093 187 L HA -0.116 4.224 4.340 0.000 0.000 0.208 187 L C 2.263 179.072 176.870 -0.101 0.000 1.085 187 L CA 0.768 55.549 54.840 -0.098 0.000 0.755 187 L CB -0.206 41.699 42.059 -0.258 0.000 0.904 187 L HN 0.137 nan 8.230 nan 0.000 0.435 188 I N -0.387 120.137 120.570 -0.077 0.000 2.286 188 I HA -0.296 3.874 4.170 0.000 0.000 0.248 188 I C 2.321 178.426 176.117 -0.021 0.000 1.115 188 I CA 1.320 62.595 61.300 -0.041 0.000 1.392 188 I CB -0.483 37.500 38.000 -0.029 0.000 1.065 188 I HN 0.343 nan 8.210 nan 0.000 0.418 189 E N 1.387 121.586 120.200 -0.001 0.000 2.031 189 E HA -0.227 4.123 4.350 0.000 0.000 0.193 189 E C 2.400 179.019 176.600 0.032 0.000 0.994 189 E CA 1.427 57.843 56.400 0.026 0.000 0.800 189 E CB -0.283 29.453 29.700 0.061 0.000 0.752 189 E HN 0.517 nan 8.360 nan 0.000 0.447 190 A N 1.516 124.361 122.820 0.042 0.000 2.024 190 A HA -0.180 4.140 4.320 0.000 0.000 0.220 190 A C 1.807 179.409 177.584 0.030 0.000 1.164 190 A CA 1.287 53.347 52.037 0.039 0.000 0.643 190 A CB -0.299 18.716 19.000 0.024 0.000 0.806 190 A HN 0.152 nan 8.150 nan 0.000 0.451 191 N N -0.742 117.972 118.700 0.022 0.000 2.230 191 N HA 0.182 4.922 4.740 0.000 0.000 0.202 191 N C 1.028 176.537 175.510 -0.002 0.000 1.119 191 N CA -0.029 53.049 53.050 0.048 0.000 0.851 191 N CB 0.193 38.760 38.487 0.133 0.000 0.990 191 N HN 0.417 nan 8.380 nan 0.000 0.497 192 L N 0.613 121.792 121.223 -0.074 0.000 2.261 192 L HA -0.150 4.190 4.340 0.000 0.000 0.216 192 L C 2.538 179.307 176.870 -0.169 0.000 1.114 192 L CA 1.097 55.800 54.840 -0.229 0.000 0.777 192 L CB -0.143 41.625 42.059 -0.484 0.000 0.910 192 L HN 0.112 nan 8.230 nan 0.000 0.440 193 R N -0.154 120.320 120.500 -0.043 0.000 2.070 193 R HA -0.200 4.140 4.340 0.000 0.000 0.233 193 R C 2.281 178.594 176.300 0.021 0.000 1.137 193 R CA 1.511 57.624 56.100 0.021 0.000 0.945 193 R CB -0.351 29.979 30.300 0.049 0.000 0.845 193 R HN 0.169 nan 8.270 nan 0.000 0.430 194 L N 0.078 121.315 121.223 0.023 0.000 2.051 194 L HA -0.255 4.085 4.340 0.000 0.000 0.214 194 L C 2.183 179.059 176.870 0.010 0.000 1.076 194 L CA 1.524 56.383 54.840 0.030 0.000 0.758 194 L CB -0.328 41.761 42.059 0.050 0.000 0.890 194 L HN 0.077 nan 8.230 nan 0.000 0.433 195 V N -1.409 118.492 119.914 -0.021 0.000 2.223 195 V HA -0.318 3.802 4.120 0.000 0.000 0.244 195 V C 2.346 178.418 176.094 -0.037 0.000 1.045 195 V CA 1.861 64.134 62.300 -0.045 0.000 1.000 195 V CB -0.505 31.262 31.823 -0.092 0.000 0.635 195 V HN 0.290 nan 8.190 nan 0.000 0.445 196 V N 1.255 121.156 119.914 -0.022 0.000 2.278 196 V HA -0.305 3.815 4.120 0.000 0.000 0.251 196 V C 2.658 178.784 176.094 0.055 0.000 1.062 196 V CA 2.509 64.832 62.300 0.039 0.000 1.038 196 V CB -1.272 30.645 31.823 0.156 0.000 0.646 196 V HN 0.756 nan 8.190 nan 0.000 0.447 197 S N 0.137 115.874 115.700 0.061 0.000 2.370 197 S HA -0.173 4.297 4.470 0.000 0.000 0.226 197 S C 1.929 176.556 174.600 0.046 0.000 1.033 197 S CA 1.802 60.041 58.200 0.066 0.000 1.011 197 S CB -0.633 62.601 63.200 0.057 0.000 0.852 197 S HN 0.536 nan 8.310 nan 0.000 0.457 198 I N 2.542 123.133 120.570 0.035 0.000 2.090 198 I HA -0.162 4.008 4.170 0.000 0.000 0.236 198 I C 3.104 179.268 176.117 0.079 0.000 1.064 198 I CA 1.184 62.520 61.300 0.059 0.000 1.324 198 I CB -0.857 37.172 38.000 0.048 0.000 1.044 198 I HN 0.386 nan 8.210 nan 0.000 0.399 199 A N 0.683 123.503 122.820 -0.000 0.000 1.997 199 A HA -0.329 3.991 4.320 0.000 0.000 0.221 199 A C 2.330 179.800 177.584 -0.189 0.000 1.172 199 A CA 2.267 54.248 52.037 -0.093 0.000 0.645 199 A CB -0.789 18.073 19.000 -0.230 0.000 0.813 199 A HN 0.459 nan 8.150 nan 0.000 0.454 200 K N -0.146 120.169 120.400 -0.143 0.000 2.160 200 K HA -0.198 4.122 4.320 0.000 0.000 0.206 200 K C 1.734 178.343 176.600 0.015 0.000 1.047 200 K CA 1.865 58.134 56.287 -0.031 0.000 0.930 200 K CB -0.148 32.441 32.500 0.148 0.000 0.720 200 K HN 0.547 nan 8.250 nan 0.000 0.450 201 K N -0.760 119.620 120.400 -0.032 0.000 2.262 201 K HA -0.033 4.287 4.320 0.000 0.000 0.200 201 K C 0.400 176.872 176.600 -0.213 0.000 1.049 201 K CA 0.436 56.644 56.287 -0.132 0.000 0.979 201 K CB 0.230 32.595 32.500 -0.226 0.000 0.773 201 K HN 0.140 nan 8.250 nan 0.000 0.474 202 Y N 1.562 121.814 120.300 -0.080 0.000 2.976 202 Y HA 0.040 4.590 4.550 0.000 0.000 0.389 202 Y C 1.551 177.407 175.900 -0.073 0.000 1.072 202 Y CA -0.005 58.049 58.100 -0.077 0.000 1.809 202 Y CB -0.327 38.074 38.460 -0.098 0.000 1.736 202 Y HN -0.005 nan 8.280 nan 0.000 0.471 203 T N -0.186 114.397 114.554 0.047 0.000 2.558 203 T HA -0.114 4.236 4.350 0.000 0.000 0.247 203 T C 1.908 176.655 174.700 0.078 0.000 1.146 203 T CA 1.430 63.575 62.100 0.076 0.000 1.289 203 T CB -0.605 68.344 68.868 0.136 0.000 0.905 203 T HN 0.590 nan 8.240 nan 0.000 0.397 204 G N 1.361 110.199 108.800 0.063 0.000 3.356 204 G HA2 0.012 3.972 3.960 0.000 0.000 0.239 204 G HA3 0.012 3.972 3.960 0.000 0.000 0.239 204 G C 1.069 175.993 174.900 0.040 0.000 1.252 204 G CA -0.229 44.902 45.100 0.051 0.000 1.611 204 G HN 0.373 nan 8.290 nan 0.000 0.580 205 R N -0.332 120.197 120.500 0.048 0.000 2.246 205 R HA 0.154 4.494 4.340 0.000 0.000 0.199 205 R C 1.627 177.945 176.300 0.031 0.000 0.984 205 R CA 0.684 56.810 56.100 0.043 0.000 1.015 205 R CB 0.496 30.835 30.300 0.064 0.000 0.930 205 R HN 0.468 nan 8.270 nan 0.000 0.475 206 G N 0.553 109.373 108.800 0.033 0.000 2.155 206 G HA2 -0.114 3.846 3.960 0.000 0.000 0.130 206 G HA3 -0.114 3.846 3.960 0.000 0.000 0.130 206 G C -0.341 174.574 174.900 0.026 0.000 1.027 206 G CA -0.696 44.419 45.100 0.026 0.000 0.705 206 G HN 0.073 nan 8.290 nan 0.000 0.496 207 L N 1.526 122.767 121.223 0.031 0.000 2.401 207 L HA 0.590 4.930 4.340 0.000 0.000 0.266 207 L C 0.334 177.234 176.870 0.050 0.000 0.991 207 L CA -0.939 53.918 54.840 0.028 0.000 0.818 207 L CB 2.174 44.237 42.059 0.005 0.000 1.321 207 L HN 0.155 nan 8.230 nan 0.000 0.413 208 S N 1.792 117.527 115.700 0.059 0.000 2.533 208 S HA 0.031 4.501 4.470 0.000 0.000 0.282 208 S C 0.854 175.533 174.600 0.131 0.000 1.304 208 S CA -0.342 57.918 58.200 0.101 0.000 1.063 208 S CB 0.481 63.733 63.200 0.086 0.000 0.881 208 S HN 0.532 nan 8.310 nan 0.000 0.493 209 F N 2.505 122.477 119.950 0.037 0.000 2.111 209 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 209 F C 1.753 177.585 175.800 0.054 0.000 1.088 209 F CA 1.743 59.770 58.000 0.046 0.000 1.243 209 F CB -0.218 38.809 39.000 0.045 0.000 0.996 209 F HN 0.560 nan 8.300 nan 0.000 0.483 210 L N -0.564 120.833 121.223 0.290 0.000 2.093 210 L HA -0.213 4.127 4.340 0.000 0.000 0.208 210 L C 2.123 179.048 176.870 0.093 0.000 1.085 210 L CA 1.273 56.232 54.840 0.199 0.000 0.755 210 L CB -0.706 41.453 42.059 0.167 0.000 0.904 210 L HN 0.064 nan 8.230 nan 0.000 0.435 211 D N 0.074 120.513 120.400 0.065 0.000 2.097 211 D HA -0.166 4.474 4.640 0.000 0.000 0.195 211 D C 2.363 178.652 176.300 -0.017 0.000 0.989 211 D CA 1.203 55.218 54.000 0.025 0.000 0.827 211 D CB -0.202 40.612 40.800 0.023 0.000 0.966 211 D HN 0.226 nan 8.370 nan 0.000 0.456 212 L N 0.580 121.771 121.223 -0.053 0.000 2.012 212 L HA -0.152 4.188 4.340 0.000 0.000 0.210 212 L C 2.598 179.386 176.870 -0.137 0.000 1.073 212 L CA 0.825 55.595 54.840 -0.117 0.000 0.748 212 L CB -0.292 41.661 42.059 -0.177 0.000 0.891 212 L HN 0.022 nan 8.230 nan 0.000 0.431 213 I N -0.844 119.638 120.570 -0.147 0.000 2.208 213 I HA -0.350 3.820 4.170 0.000 0.000 0.245 213 I C 2.602 178.692 176.117 -0.045 0.000 1.097 213 I CA 1.508 62.748 61.300 -0.100 0.000 1.363 213 I CB -0.284 37.720 38.000 0.008 0.000 1.051 213 I HN 0.421 nan 8.210 nan 0.000 0.413 214 Q N 0.042 119.839 119.800 -0.005 0.000 2.187 214 Q HA -0.141 4.199 4.340 0.000 0.000 0.199 214 Q C 2.029 178.014 176.000 -0.025 0.000 0.957 214 Q CA 0.864 56.670 55.803 0.004 0.000 0.857 214 Q CB 0.163 28.925 28.738 0.041 0.000 0.929 214 Q HN 0.508 nan 8.270 nan 0.000 0.453 215 E N -0.385 119.789 120.200 -0.044 0.000 2.152 215 E HA -0.111 4.239 4.350 0.000 0.000 0.192 215 E C 1.888 178.443 176.600 -0.076 0.000 0.983 215 E CA 0.812 57.179 56.400 -0.056 0.000 0.818 215 E CB -0.029 29.631 29.700 -0.067 0.000 0.758 215 E HN 0.403 nan 8.360 nan 0.000 0.467 216 G N 1.494 110.235 108.800 -0.098 0.000 2.432 216 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 216 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 216 G C 1.459 176.317 174.900 -0.071 0.000 1.135 216 G CA 0.605 45.640 45.100 -0.108 0.000 0.767 216 G HN 0.138 nan 8.290 nan 0.000 0.550 217 N N 0.240 118.903 118.700 -0.062 0.000 2.084 217 N HA -0.094 4.646 4.740 0.000 0.000 0.190 217 N C 2.141 177.634 175.510 -0.029 0.000 1.030 217 N CA 1.215 54.234 53.050 -0.051 0.000 0.849 217 N CB -0.445 38.012 38.487 -0.050 0.000 1.012 217 N HN 0.477 nan 8.380 nan 0.000 0.423 218 Q N -0.204 119.580 119.800 -0.026 0.000 2.291 218 Q HA -0.035 4.305 4.340 0.000 0.000 0.206 218 Q C 1.707 177.698 176.000 -0.016 0.000 0.976 218 Q CA 1.452 57.244 55.803 -0.018 0.000 0.875 218 Q CB -0.254 28.475 28.738 -0.016 0.000 0.927 218 Q HN 0.419 nan 8.270 nan 0.000 0.450 219 G N 0.621 109.411 108.800 -0.017 0.000 2.396 219 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 219 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 219 G C 1.276 176.187 174.900 0.018 0.000 1.166 219 G CA 0.460 45.568 45.100 0.014 0.000 0.793 219 G HN 0.402 nan 8.290 nan 0.000 0.533 220 L N 0.438 121.668 121.223 0.011 0.000 2.141 220 L HA 0.066 4.406 4.340 0.000 0.000 0.209 220 L C 2.648 179.575 176.870 0.094 0.000 1.094 220 L CA 0.991 55.868 54.840 0.061 0.000 0.763 220 L CB -0.145 41.968 42.059 0.089 0.000 0.908 220 L HN 0.249 nan 8.230 nan 0.000 0.437 221 I N -0.854 119.732 120.570 0.027 0.000 2.252 221 I HA -0.268 3.902 4.170 0.000 0.000 0.245 221 I C 2.590 178.668 176.117 -0.066 0.000 1.102 221 I CA 1.078 62.382 61.300 0.006 0.000 1.385 221 I CB -0.457 37.535 38.000 -0.013 0.000 1.064 221 I HN 0.140 nan 8.210 nan 0.000 0.414 222 R N 0.985 121.396 120.500 -0.149 0.000 2.105 222 R HA -0.174 4.166 4.340 0.000 0.000 0.239 222 R C 2.491 178.383 176.300 -0.680 0.000 1.135 222 R CA 1.596 57.471 56.100 -0.375 0.000 0.967 222 R CB -0.492 29.582 30.300 -0.376 0.000 0.861 222 R HN 0.433 nan 8.270 nan 0.000 0.442 223 A N 0.400 122.892 122.820 -0.546 0.000 1.902 223 A HA -0.107 4.213 4.320 0.000 0.000 0.217 223 A C 2.274 179.936 177.584 0.129 0.000 1.181 223 A CA 1.346 53.038 52.037 -0.576 0.000 0.623 223 A CB -0.475 18.295 19.000 -0.383 0.000 0.818 223 A HN 0.137 nan 8.150 nan 0.000 0.443 224 V N 0.891 120.995 119.914 0.316 0.000 2.568 224 V HA -0.281 3.839 4.120 0.000 0.000 0.253 224 V C 2.508 178.733 176.094 0.219 0.000 1.072 224 V CA 2.362 64.873 62.300 0.350 0.000 1.084 224 V CB -0.926 30.964 31.823 0.111 0.000 0.676 224 V HN 0.932 nan 8.190 nan 0.000 0.469 225 E N 0.711 120.955 120.200 0.073 0.000 2.158 225 E HA -0.168 4.182 4.350 0.000 0.000 0.191 225 E C 1.962 178.627 176.600 0.108 0.000 0.982 225 E CA 1.258 57.685 56.400 0.046 0.000 0.823 225 E CB -0.161 29.511 29.700 -0.047 0.000 0.766 225 E HN 0.519 nan 8.360 nan 0.000 0.468 226 K N -0.351 120.145 120.400 0.159 0.000 2.358 226 K HA 0.109 4.429 4.320 0.000 0.000 0.197 226 K C -0.395 176.441 176.600 0.393 0.000 1.025 226 K CA -0.448 56.000 56.287 0.267 0.000 1.104 226 K CB 0.244 32.944 32.500 0.332 0.000 0.855 226 K HN 0.086 nan 8.250 nan 0.000 0.531 227 F N 3.208 123.365 119.950 0.345 0.000 2.502 227 F HA 0.049 4.576 4.527 0.000 0.000 0.371 227 F C -0.027 175.833 175.800 0.100 0.000 1.083 227 F CA -0.475 57.620 58.000 0.160 0.000 1.174 227 F CB 0.347 39.639 39.000 0.486 0.000 1.096 227 F HN -0.103 nan 8.300 nan 0.000 0.545 228 E N 6.321 126.141 120.200 -0.634 0.000 2.014 228 E HA 0.024 4.374 4.350 0.000 0.000 0.275 228 E C 0.158 176.232 176.600 -0.878 0.000 0.997 228 E CA -0.317 55.758 56.400 -0.543 0.000 0.804 228 E CB 0.293 29.781 29.700 -0.353 0.000 1.090 228 E HN 0.752 nan 8.360 nan 0.000 0.401 229 Y N 3.377 123.224 120.300 -0.756 0.000 2.403 229 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 229 Y C 1.344 177.076 175.900 -0.281 0.000 1.143 229 Y CA 0.896 58.673 58.100 -0.538 0.000 1.257 229 Y CB -0.171 38.174 38.460 -0.191 0.000 0.984 229 Y HN 0.232 nan 8.280 nan 0.000 0.550 230 K N 0.994 120.683 120.400 -1.184 0.000 2.074 230 K HA -0.135 4.185 4.320 0.000 0.000 0.209 230 K C 0.518 176.878 176.600 -0.399 0.000 1.048 230 K CA 1.661 57.443 56.287 -0.843 0.000 0.926 230 K CB -0.214 31.896 32.500 -0.650 0.000 0.713 230 K HN 0.354 nan 8.250 nan 0.000 0.444 231 R N 1.670 121.970 120.500 -0.333 0.000 2.441 231 R HA 0.105 4.445 4.340 0.000 0.000 0.300 231 R C 0.706 176.975 176.300 -0.051 0.000 1.284 231 R CA -0.136 55.875 56.100 -0.149 0.000 1.069 231 R CB 0.257 30.476 30.300 -0.134 0.000 1.087 231 R HN 0.181 nan 8.270 nan 0.000 0.519 232 R N 1.793 122.274 120.500 -0.032 0.000 2.312 232 R HA -0.223 4.117 4.340 0.000 0.000 0.270 232 R C -0.095 176.170 176.300 -0.057 0.000 1.165 232 R CA 1.497 57.560 56.100 -0.063 0.000 1.006 232 R CB -0.169 30.042 30.300 -0.148 0.000 0.893 232 R HN 0.323 nan 8.270 nan 0.000 0.479 233 F N 1.412 121.422 119.950 0.100 0.000 2.553 233 F HA -0.006 4.521 4.527 0.000 0.000 0.356 233 F C 0.961 176.984 175.800 0.372 0.000 1.142 233 F CA 0.340 58.448 58.000 0.180 0.000 1.322 233 F CB 0.426 39.504 39.000 0.130 0.000 1.126 233 F HN 0.052 nan 8.300 nan 0.000 0.599 234 K N 2.368 122.994 120.400 0.376 0.000 2.126 234 K HA 0.139 4.459 4.320 0.000 0.000 0.257 234 K C 0.598 177.270 176.600 0.120 0.000 1.007 234 K CA -0.486 55.981 56.287 0.301 0.000 0.928 234 K CB 0.398 33.002 32.500 0.174 0.000 1.013 234 K HN 0.576 nan 8.250 nan 0.000 0.473 235 F N 1.566 121.296 119.950 -0.366 0.000 2.333 235 F HA -0.190 4.337 4.527 0.000 0.000 0.300 235 F C 2.436 178.167 175.800 -0.115 0.000 1.083 235 F CA 1.659 59.318 58.000 -0.568 0.000 1.395 235 F CB -0.155 38.514 39.000 -0.552 0.000 1.056 235 F HN 0.846 nan 8.300 nan 0.000 0.529 236 S N -0.616 115.117 115.700 0.054 0.000 2.344 236 S HA -0.217 4.253 4.470 0.000 0.000 0.217 236 S C 2.110 176.717 174.600 0.012 0.000 1.033 236 S CA 2.292 60.520 58.200 0.048 0.000 1.017 236 S CB -0.811 62.444 63.200 0.091 0.000 0.941 236 S HN 0.425 nan 8.310 nan 0.000 0.430 237 T N 0.305 114.909 114.554 0.083 0.000 2.929 237 T HA -0.053 4.297 4.350 0.000 0.000 0.271 237 T C 1.426 176.207 174.700 0.136 0.000 1.085 237 T CA 1.371 63.538 62.100 0.111 0.000 1.125 237 T CB -0.433 68.525 68.868 0.151 0.000 0.874 237 T HN 0.567 nan 8.240 nan 0.000 0.494 238 Y N 1.605 121.848 120.300 -0.095 0.000 2.286 238 Y HA 0.303 4.853 4.550 0.000 0.000 0.293 238 Y C 2.445 178.274 175.900 -0.118 0.000 1.124 238 Y CA 0.219 58.271 58.100 -0.079 0.000 1.178 238 Y CB -0.643 37.713 38.460 -0.173 0.000 1.010 238 Y HN 0.170 nan 8.280 nan 0.000 0.536 239 A N -0.834 121.708 122.820 -0.463 0.000 1.968 239 A HA -0.102 4.218 4.320 0.000 0.000 0.217 239 A C 2.164 179.677 177.584 -0.117 0.000 1.169 239 A CA 1.889 53.667 52.037 -0.431 0.000 0.638 239 A CB -1.183 17.533 19.000 -0.472 0.000 0.812 239 A HN 0.485 nan 8.150 nan 0.000 0.446 240 T N -1.707 112.820 114.554 -0.045 0.000 2.635 240 T HA -0.272 4.078 4.350 0.000 0.000 0.267 240 T C 1.584 176.296 174.700 0.020 0.000 1.040 240 T CA 1.554 63.663 62.100 0.014 0.000 1.156 240 T CB -0.483 68.419 68.868 0.058 0.000 0.863 240 T HN 0.736 nan 8.240 nan 0.000 0.430 241 W N 0.314 121.533 121.300 -0.135 0.000 2.407 241 W HA 0.037 4.697 4.660 -0.000 0.000 0.305 241 W C 1.845 178.198 176.519 -0.276 0.000 1.196 241 W CA 0.356 57.577 57.345 -0.207 0.000 1.311 241 W CB -0.521 28.789 29.460 -0.251 0.000 1.135 241 W HN 0.214 nan 8.180 nan 0.000 0.514 242 W N 0.248 121.517 121.300 -0.053 0.000 2.421 242 W HA -0.114 4.546 4.660 0.000 0.000 0.270 242 W C 2.094 178.411 176.519 -0.335 0.000 1.233 242 W CA 1.070 58.269 57.345 -0.244 0.000 1.226 242 W CB -0.291 29.036 29.460 -0.221 0.000 1.121 242 W HN -0.123 nan 8.180 nan 0.000 0.579 243 I N -0.443 120.081 120.570 -0.077 0.000 2.296 243 I HA -0.184 3.986 4.170 0.000 0.000 0.242 243 I C 2.397 178.354 176.117 -0.268 0.000 1.087 243 I CA 0.966 62.191 61.300 -0.126 0.000 1.393 243 I CB -0.454 37.496 38.000 -0.082 0.000 1.093 243 I HN -0.218 nan 8.210 nan 0.000 0.421 244 R N 0.274 120.584 120.500 -0.316 0.000 2.139 244 R HA -0.236 4.104 4.340 0.000 0.000 0.243 244 R C 2.235 178.208 176.300 -0.546 0.000 1.145 244 R CA 1.276 57.118 56.100 -0.429 0.000 0.976 244 R CB -0.288 29.854 30.300 -0.263 0.000 0.866 244 R HN 0.327 nan 8.270 nan 0.000 0.449 245 Q N 0.176 119.595 119.800 -0.635 0.000 2.046 245 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 245 Q C 2.086 177.846 176.000 -0.401 0.000 0.975 245 Q CA 1.940 57.356 55.803 -0.644 0.000 0.836 245 Q CB -0.302 27.841 28.738 -0.990 0.000 0.896 245 Q HN 0.356 nan 8.270 nan 0.000 0.428 246 A N 0.148 122.787 122.820 -0.303 0.000 1.877 246 A HA -0.181 4.139 4.320 0.000 0.000 0.216 246 A C 2.098 179.550 177.584 -0.221 0.000 1.186 246 A CA 1.460 53.386 52.037 -0.185 0.000 0.620 246 A CB -0.803 18.132 19.000 -0.108 0.000 0.822 246 A HN 0.395 nan 8.150 nan 0.000 0.443 247 I N -0.125 120.258 120.570 -0.312 0.000 2.113 247 I HA -0.287 3.883 4.170 0.000 0.000 0.238 247 I C 2.242 178.139 176.117 -0.368 0.000 1.070 247 I CA 1.439 62.517 61.300 -0.370 0.000 1.332 247 I CB -0.564 37.082 38.000 -0.590 0.000 1.044 247 I HN 0.301 nan 8.210 nan 0.000 0.402 248 N N 0.616 119.043 118.700 -0.455 0.000 2.149 248 N HA -0.197 4.543 4.740 0.000 0.000 0.188 248 N C 1.923 177.319 175.510 -0.191 0.000 1.019 248 N CA 1.165 54.027 53.050 -0.314 0.000 0.857 248 N CB -0.381 37.929 38.487 -0.295 0.000 0.997 248 N HN 0.291 nan 8.380 nan 0.000 0.426 249 R N 0.636 121.024 120.500 -0.187 0.000 2.075 249 R HA 0.017 4.357 4.340 0.000 0.000 0.232 249 R C 1.970 178.216 176.300 -0.091 0.000 1.126 249 R CA 1.124 57.152 56.100 -0.119 0.000 0.963 249 R CB -0.212 30.024 30.300 -0.107 0.000 0.858 249 R HN 0.180 nan 8.270 nan 0.000 0.435 250 A N 1.269 124.027 122.820 -0.105 0.000 1.877 250 A HA -0.162 4.158 4.320 0.000 0.000 0.216 250 A C 2.172 179.719 177.584 -0.061 0.000 1.186 250 A CA 1.379 53.371 52.037 -0.075 0.000 0.620 250 A CB -0.575 18.375 19.000 -0.084 0.000 0.822 250 A HN 0.274 nan 8.150 nan 0.000 0.443 251 I N -0.069 120.454 120.570 -0.078 0.000 2.151 251 I HA -0.354 3.816 4.170 0.000 0.000 0.243 251 I C 2.935 179.034 176.117 -0.030 0.000 1.080 251 I CA 1.411 62.682 61.300 -0.048 0.000 1.339 251 I CB -0.401 37.571 38.000 -0.047 0.000 1.039 251 I HN 0.371 nan 8.210 nan 0.000 0.409 252 A N 0.389 123.186 122.820 -0.038 0.000 1.854 252 A HA -0.194 4.126 4.320 0.000 0.000 0.214 252 A C 1.931 179.506 177.584 -0.014 0.000 1.192 252 A CA 1.963 53.987 52.037 -0.023 0.000 0.611 252 A CB -0.609 18.375 19.000 -0.027 0.000 0.832 252 A HN 0.332 nan 8.150 nan 0.000 0.442 253 D N -0.926 119.461 120.400 -0.020 0.000 2.264 253 D HA -0.051 4.589 4.640 0.000 0.000 0.208 253 D C 2.052 178.347 176.300 -0.008 0.000 0.966 253 D CA 1.186 55.179 54.000 -0.012 0.000 0.864 253 D CB 0.007 40.797 40.800 -0.016 0.000 0.933 253 D HN 0.650 nan 8.370 nan 0.000 0.499 254 Q N -0.774 119.020 119.800 -0.011 0.000 2.580 254 Q HA 0.293 4.633 4.340 0.000 0.000 0.239 254 Q C 2.108 178.108 176.000 0.000 0.000 0.873 254 Q CA 0.408 56.208 55.803 -0.005 0.000 0.951 254 Q CB 0.128 28.861 28.738 -0.008 0.000 1.172 254 Q HN 0.110 nan 8.270 nan 0.000 0.616 255 A N 1.832 124.651 122.820 -0.001 0.000 1.984 255 A HA -0.268 4.052 4.320 0.000 0.000 0.224 255 A C 1.118 178.707 177.584 0.008 0.000 1.256 255 A CA 1.605 53.645 52.037 0.004 0.000 0.679 255 A CB -0.525 18.477 19.000 0.004 0.000 0.829 255 A HN 0.202 nan 8.150 nan 0.000 0.483 256 R N -2.615 117.889 120.500 0.007 0.000 2.691 256 R HA 0.477 4.817 4.340 0.000 0.000 0.259 256 R C 1.031 177.337 176.300 0.010 0.000 1.048 256 R CA 0.074 56.180 56.100 0.009 0.000 1.086 256 R CB 0.353 30.659 30.300 0.009 0.000 1.166 256 R HN 0.195 nan 8.270 nan 0.000 0.526 257 T N 0.451 115.012 114.554 0.011 0.000 2.852 257 T HA 0.120 4.470 4.350 0.000 0.000 0.256 257 T C 0.971 175.679 174.700 0.013 0.000 1.038 257 T CA 0.661 62.768 62.100 0.013 0.000 1.141 257 T CB 0.182 69.058 68.868 0.013 0.000 0.869 257 T HN 0.220 nan 8.240 nan 0.000 0.439 258 I N 2.337 122.915 120.570 0.014 0.000 2.395 258 I HA 0.283 4.453 4.170 0.000 0.000 0.289 258 I C 0.585 176.710 176.117 0.014 0.000 1.023 258 I CA -0.456 60.853 61.300 0.015 0.000 1.350 258 I CB 0.763 38.773 38.000 0.016 0.000 1.409 258 I HN 0.081 nan 8.210 nan 0.000 0.507 259 R N 6.420 126.928 120.500 0.014 0.000 2.340 259 R HA 0.518 4.858 4.340 0.000 0.000 0.300 259 R C -0.939 175.371 176.300 0.017 0.000 1.069 259 R CA -0.326 55.782 56.100 0.014 0.000 0.984 259 R CB 0.784 31.092 30.300 0.012 0.000 1.003 259 R HN 0.534 nan 8.270 nan 0.000 0.459 260 I N 6.625 127.207 120.570 0.019 0.000 2.468 260 I HA 0.279 4.449 4.170 0.000 0.000 0.285 260 I C -2.087 174.048 176.117 0.030 0.000 1.039 260 I CA -2.356 58.960 61.300 0.026 0.000 1.074 260 I CB 2.412 40.428 38.000 0.027 0.000 1.228 260 I HN 0.425 nan 8.210 nan 0.000 0.436 261 P HA -0.001 nan 4.420 nan 0.000 0.269 261 P C 1.016 178.353 177.300 0.061 0.000 1.217 261 P CA -0.319 62.808 63.100 0.046 0.000 0.783 261 P CB 0.648 32.377 31.700 0.049 0.000 0.898 262 V N 0.242 120.189 119.914 0.054 0.000 2.944 262 V HA -0.273 3.847 4.120 0.000 0.000 0.265 262 V C 1.950 178.092 176.094 0.080 0.000 1.125 262 V CA 1.776 64.104 62.300 0.047 0.000 1.145 262 V CB -1.584 30.258 31.823 0.032 0.000 0.725 262 V HN 0.716 nan 8.190 nan 0.000 0.510 263 H N -0.070 119.013 119.070 0.021 0.000 2.344 263 H HA 0.025 4.581 4.556 0.000 0.000 0.307 263 H C 2.275 177.635 175.328 0.053 0.000 1.057 263 H CA 1.390 57.460 56.048 0.037 0.000 1.373 263 H CB 0.178 29.960 29.762 0.033 0.000 1.421 263 H HN 0.267 nan 8.280 nan 0.000 0.532 264 M N 0.863 120.553 119.600 0.149 0.000 2.346 264 M HA -0.116 4.364 4.480 0.000 0.000 0.263 264 M C 2.331 178.652 176.300 0.034 0.000 1.064 264 M CA 0.542 55.898 55.300 0.094 0.000 1.083 264 M CB -0.612 32.043 32.600 0.092 0.000 1.399 264 M HN 0.122 nan 8.290 nan 0.000 0.435 265 V N 0.170 120.095 119.914 0.019 0.000 2.302 265 V HA -0.183 3.937 4.120 0.000 0.000 0.243 265 V C 2.048 178.127 176.094 -0.025 0.000 1.036 265 V CA 1.534 63.834 62.300 0.001 0.000 1.020 265 V CB -0.645 31.181 31.823 0.004 0.000 0.657 265 V HN 0.447 nan 8.190 nan 0.000 0.453 266 E N -0.220 119.950 120.200 -0.050 0.000 2.347 266 E HA -0.112 4.238 4.350 0.000 0.000 0.196 266 E C 2.158 178.700 176.600 -0.097 0.000 1.008 266 E CA 1.238 57.596 56.400 -0.071 0.000 0.852 266 E CB -0.098 29.557 29.700 -0.076 0.000 0.783 266 E HN 0.533 nan 8.360 nan 0.000 0.505 267 T N 1.105 115.596 114.554 -0.106 0.000 2.732 267 T HA -0.031 4.319 4.350 0.000 0.000 0.261 267 T C 1.927 176.610 174.700 -0.028 0.000 1.040 267 T CA 0.625 62.698 62.100 -0.046 0.000 1.145 267 T CB -0.046 68.841 68.868 0.032 0.000 0.866 267 T HN 0.092 nan 8.240 nan 0.000 0.427 268 I N 1.491 122.059 120.570 -0.004 0.000 2.315 268 I HA -0.158 4.012 4.170 0.000 0.000 0.248 268 I C 2.548 178.645 176.117 -0.034 0.000 1.117 268 I CA 0.829 62.127 61.300 -0.004 0.000 1.404 268 I CB -0.301 37.708 38.000 0.014 0.000 1.071 268 I HN 0.257 nan 8.210 nan 0.000 0.419 269 N N 1.087 119.763 118.700 -0.040 0.000 2.120 269 N HA -0.185 4.555 4.740 0.000 0.000 0.188 269 N C 1.757 177.224 175.510 -0.072 0.000 1.024 269 N CA 1.315 54.338 53.050 -0.045 0.000 0.852 269 N CB -0.020 38.444 38.487 -0.038 0.000 1.003 269 N HN 0.403 nan 8.380 nan 0.000 0.424 270 K N 0.746 121.083 120.400 -0.105 0.000 2.097 270 K HA -0.061 4.259 4.320 0.000 0.000 0.206 270 K C 2.187 178.680 176.600 -0.179 0.000 1.049 270 K CA 0.666 56.861 56.287 -0.154 0.000 0.933 270 K CB -0.119 32.251 32.500 -0.218 0.000 0.717 270 K HN 0.113 nan 8.250 nan 0.000 0.442 271 L N 0.706 121.828 121.223 -0.169 0.000 1.989 271 L HA -0.236 4.104 4.340 0.000 0.000 0.211 271 L C 2.432 179.252 176.870 -0.083 0.000 1.071 271 L CA 1.373 56.130 54.840 -0.139 0.000 0.749 271 L CB -0.451 41.567 42.059 -0.069 0.000 0.890 271 L HN 0.081 nan 8.230 nan 0.000 0.431 272 S N -0.674 114.992 115.700 -0.057 0.000 2.368 272 S HA -0.170 4.300 4.470 0.000 0.000 0.225 272 S C 2.024 176.594 174.600 -0.049 0.000 1.030 272 S CA 1.146 59.323 58.200 -0.039 0.000 0.999 272 S CB -0.273 62.911 63.200 -0.027 0.000 0.844 272 S HN 0.315 nan 8.310 nan 0.000 0.459 273 R N 0.780 121.242 120.500 -0.063 0.000 2.082 273 R HA -0.083 4.257 4.340 0.000 0.000 0.234 273 R C 2.602 178.860 176.300 -0.070 0.000 1.136 273 R CA 1.885 57.947 56.100 -0.064 0.000 0.935 273 R CB -1.065 29.191 30.300 -0.073 0.000 0.842 273 R HN 0.312 nan 8.270 nan 0.000 0.430 274 T N 0.939 115.435 114.554 -0.096 0.000 2.737 274 T HA -0.210 4.140 4.350 0.000 0.000 0.269 274 T C 1.867 176.525 174.700 -0.070 0.000 1.040 274 T CA 1.460 63.500 62.100 -0.100 0.000 1.142 274 T CB -0.331 68.444 68.868 -0.156 0.000 0.861 274 T HN 0.437 nan 8.240 nan 0.000 0.456 275 A N 2.060 124.846 122.820 -0.058 0.000 1.851 275 A HA -0.187 4.133 4.320 0.000 0.000 0.216 275 A C 2.336 179.898 177.584 -0.035 0.000 1.195 275 A CA 1.835 53.849 52.037 -0.038 0.000 0.622 275 A CB -0.677 18.308 19.000 -0.026 0.000 0.831 275 A HN 0.470 nan 8.150 nan 0.000 0.444 276 R N -0.687 119.792 120.500 -0.035 0.000 2.134 276 R HA -0.213 4.127 4.340 0.000 0.000 0.248 276 R C 2.472 178.753 176.300 -0.031 0.000 1.143 276 R CA 1.788 57.870 56.100 -0.031 0.000 0.957 276 R CB -0.490 29.791 30.300 -0.031 0.000 0.867 276 R HN 0.617 nan 8.270 nan 0.000 0.441 277 Q N 0.538 120.317 119.800 -0.037 0.000 2.096 277 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 277 Q C 2.343 178.324 176.000 -0.032 0.000 0.982 277 Q CA 1.308 57.090 55.803 -0.035 0.000 0.850 277 Q CB -0.154 28.559 28.738 -0.042 0.000 0.901 277 Q HN 0.459 nan 8.270 nan 0.000 0.422 278 L N 0.218 121.421 121.223 -0.034 0.000 2.093 278 L HA -0.185 4.155 4.340 0.000 0.000 0.208 278 L C 2.617 179.471 176.870 -0.027 0.000 1.085 278 L CA 1.134 55.956 54.840 -0.030 0.000 0.755 278 L CB -0.451 41.589 42.059 -0.031 0.000 0.904 278 L HN 0.263 nan 8.230 nan 0.000 0.435 279 Q N 0.211 119.995 119.800 -0.028 0.000 2.224 279 Q HA -0.251 4.089 4.340 0.000 0.000 0.203 279 Q C 2.254 178.241 176.000 -0.023 0.000 0.970 279 Q CA 1.158 56.946 55.803 -0.026 0.000 0.865 279 Q CB -0.057 28.666 28.738 -0.025 0.000 0.922 279 Q HN 0.410 nan 8.270 nan 0.000 0.445 280 Q N 0.173 119.959 119.800 -0.023 0.000 2.248 280 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 280 Q C 0.756 176.745 176.000 -0.018 0.000 0.984 280 Q CA 1.962 57.753 55.803 -0.020 0.000 0.875 280 Q CB 0.182 28.908 28.738 -0.021 0.000 0.910 280 Q HN 0.652 nan 8.270 nan 0.000 0.433 281 E N -0.240 119.949 120.200 -0.019 0.000 2.083 281 E HA -0.005 4.345 4.350 0.000 0.000 0.193 281 E C 2.128 178.718 176.600 -0.017 0.000 0.950 281 E CA 0.437 56.827 56.400 -0.017 0.000 0.849 281 E CB -0.214 29.476 29.700 -0.017 0.000 0.827 281 E HN 0.198 nan 8.360 nan 0.000 0.465 282 L N 0.352 121.564 121.223 -0.019 0.000 2.131 282 L HA 0.191 4.531 4.340 0.000 0.000 0.206 282 L C 1.763 178.621 176.870 -0.020 0.000 1.087 282 L CA 0.880 55.709 54.840 -0.020 0.000 0.767 282 L CB -0.515 41.530 42.059 -0.023 0.000 0.917 282 L HN 0.477 nan 8.230 nan 0.000 0.441 283 G N 0.440 109.228 108.800 -0.021 0.000 2.155 283 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 283 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 283 G C 0.293 175.178 174.900 -0.024 0.000 0.983 283 G CA 0.072 45.159 45.100 -0.021 0.000 0.676 283 G HN 0.391 nan 8.290 nan 0.000 0.528 284 R N 0.613 121.096 120.500 -0.028 0.000 2.422 284 R HA 0.316 4.656 4.340 0.000 0.000 0.307 284 R C -0.340 175.934 176.300 -0.042 0.000 1.004 284 R CA -0.724 55.355 56.100 -0.035 0.000 0.882 284 R CB 1.049 31.328 30.300 -0.035 0.000 1.164 284 R HN 0.492 nan 8.270 nan 0.000 0.489 285 E N 4.239 124.410 120.200 -0.047 0.000 2.481 285 E HA -0.019 4.331 4.350 0.000 0.000 0.240 285 E C -2.070 174.484 176.600 -0.076 0.000 1.193 285 E CA -1.127 55.241 56.400 -0.054 0.000 0.955 285 E CB -0.469 29.197 29.700 -0.056 0.000 1.006 285 E HN 0.182 nan 8.360 nan 0.000 0.483 286 P HA -0.214 nan 4.420 nan 0.000 0.264 286 P C -0.050 177.177 177.300 -0.121 0.000 1.139 286 P CA 0.723 63.783 63.100 -0.066 0.000 0.754 286 P CB 0.388 32.064 31.700 -0.040 0.000 0.737 287 T N 2.532 117.016 114.554 -0.117 0.000 2.898 287 T HA 0.078 4.428 4.350 0.000 0.000 0.301 287 T C 0.799 175.430 174.700 -0.115 0.000 1.049 287 T CA -0.164 61.821 62.100 -0.191 0.000 1.095 287 T CB 0.159 68.962 68.868 -0.109 0.000 0.976 287 T HN 0.220 nan 8.240 nan 0.000 0.539 288 Y N 1.136 121.446 120.300 0.016 0.000 2.465 288 Y HA -0.043 4.507 4.550 0.000 0.000 0.289 288 Y C 2.441 178.361 175.900 0.033 0.000 1.150 288 Y CA 1.148 59.264 58.100 0.026 0.000 1.293 288 Y CB -0.561 37.921 38.460 0.036 0.000 0.977 288 Y HN 0.804 nan 8.280 nan 0.000 0.556 289 E N 1.164 121.454 120.200 0.150 0.000 2.110 289 E HA -0.224 4.126 4.350 0.000 0.000 0.193 289 E C 1.431 178.078 176.600 0.080 0.000 0.988 289 E CA 1.560 58.024 56.400 0.107 0.000 0.804 289 E CB -0.022 29.718 29.700 0.066 0.000 0.745 289 E HN 0.653 nan 8.360 nan 0.000 0.458 290 E N 0.171 120.401 120.200 0.051 0.000 2.216 290 E HA -0.123 4.227 4.350 0.000 0.000 0.192 290 E C 2.136 178.751 176.600 0.026 0.000 0.988 290 E CA 0.656 57.072 56.400 0.027 0.000 0.834 290 E CB -0.081 29.621 29.700 0.003 0.000 0.772 290 E HN 0.332 nan 8.360 nan 0.000 0.479 291 I N 1.029 121.628 120.570 0.049 0.000 2.500 291 I HA -0.092 4.078 4.170 0.000 0.000 0.252 291 I C 2.147 178.278 176.117 0.024 0.000 1.142 291 I CA 0.930 62.243 61.300 0.023 0.000 1.451 291 I CB -0.064 37.973 38.000 0.063 0.000 1.093 291 I HN -0.035 nan 8.210 nan 0.000 0.430 292 A N 0.455 123.342 122.820 0.112 0.000 1.858 292 A HA -0.223 4.097 4.320 0.000 0.000 0.216 292 A C 2.141 179.816 177.584 0.152 0.000 1.190 292 A CA 2.008 54.165 52.037 0.199 0.000 0.617 292 A CB -0.876 18.244 19.000 0.199 0.000 0.827 292 A HN 0.588 nan 8.150 nan 0.000 0.443 293 E N -0.214 120.040 120.200 0.090 0.000 2.007 293 E HA -0.173 4.177 4.350 0.000 0.000 0.203 293 E C 2.380 178.991 176.600 0.018 0.000 1.020 293 E CA 1.119 57.555 56.400 0.061 0.000 0.845 293 E CB -0.460 29.264 29.700 0.039 0.000 0.779 293 E HN 0.560 nan 8.360 nan 0.000 0.466 294 A N 1.030 123.838 122.820 -0.021 0.000 1.940 294 A HA -0.318 4.002 4.320 0.000 0.000 0.221 294 A C 2.201 179.709 177.584 -0.128 0.000 1.190 294 A CA 2.381 54.381 52.037 -0.062 0.000 0.647 294 A CB -0.656 18.302 19.000 -0.071 0.000 0.821 294 A HN 0.271 nan 8.150 nan 0.000 0.457 295 M N -2.050 117.411 119.600 -0.232 0.000 2.067 295 M HA 0.176 4.656 4.480 0.000 0.000 0.260 295 M C 1.206 177.310 176.300 -0.325 0.000 1.069 295 M CA 2.126 57.108 55.300 -0.529 0.000 1.117 295 M CB -0.241 31.639 32.600 -1.201 0.000 1.334 295 M HN 0.739 nan 8.290 nan 0.000 0.407 296 G N -3.144 105.656 108.800 0.001 0.000 2.347 296 G HA2 0.011 3.971 3.960 0.000 0.000 0.224 296 G HA3 0.011 3.971 3.960 0.000 0.000 0.224 296 G C -2.345 172.792 174.900 0.396 0.000 1.318 296 G CA -0.470 44.763 45.100 0.221 0.000 1.016 296 G HN 0.115 nan 8.290 nan 0.000 0.469 297 P HA -0.006 nan 4.420 nan 0.000 0.206 297 P C 1.558 178.921 177.300 0.105 0.000 1.142 297 P CA 2.547 65.751 63.100 0.173 0.000 0.946 297 P CB -0.147 31.630 31.700 0.129 0.000 0.777 298 G N -2.154 106.602 108.800 -0.074 0.000 3.814 298 G HA2 0.200 4.160 3.960 0.000 0.000 0.293 298 G HA3 0.200 4.160 3.960 0.000 0.000 0.293 298 G C -0.987 173.654 174.900 -0.433 0.000 1.243 298 G CA -0.371 44.581 45.100 -0.247 0.000 1.053 298 G HN 0.130 nan 8.290 nan 0.000 0.562 299 W N 0.432 121.740 121.300 0.013 0.000 2.361 299 W HA 0.570 5.230 4.660 -0.000 0.000 0.309 299 W C -0.155 176.372 176.519 0.013 0.000 1.122 299 W CA -0.748 56.604 57.345 0.012 0.000 1.208 299 W CB 1.361 30.829 29.460 0.014 0.000 1.246 299 W HN 0.129 nan 8.180 nan 0.000 0.490 300 D N 0.854 121.343 120.400 0.148 0.000 2.523 300 D HA 0.583 5.223 4.640 0.000 0.000 0.236 300 D C 1.037 177.393 176.300 0.093 0.000 1.094 300 D CA -0.315 53.743 54.000 0.097 0.000 0.942 300 D CB 1.939 42.755 40.800 0.026 0.000 1.447 300 D HN 0.279 nan 8.370 nan 0.000 0.479 301 A N 1.938 124.805 122.820 0.078 0.000 1.873 301 A HA -0.243 4.077 4.320 0.000 0.000 0.218 301 A C 1.872 179.416 177.584 -0.067 0.000 1.193 301 A CA 2.521 54.589 52.037 0.052 0.000 0.629 301 A CB -0.991 18.063 19.000 0.089 0.000 0.826 301 A HN 0.713 nan 8.150 nan 0.000 0.447 302 K N -0.477 119.895 120.400 -0.047 0.000 2.218 302 K HA -0.219 4.101 4.320 0.000 0.000 0.205 302 K C 2.138 178.691 176.600 -0.079 0.000 1.046 302 K CA 1.792 58.034 56.287 -0.076 0.000 0.933 302 K CB -0.249 32.224 32.500 -0.045 0.000 0.728 302 K HN 0.467 nan 8.250 nan 0.000 0.454 303 R N 0.671 121.149 120.500 -0.036 0.000 2.055 303 R HA -0.036 4.304 4.340 0.000 0.000 0.226 303 R C 2.208 178.531 176.300 0.037 0.000 1.135 303 R CA 1.232 57.332 56.100 0.001 0.000 0.959 303 R CB -0.147 30.163 30.300 0.017 0.000 0.854 303 R HN 0.100 nan 8.270 nan 0.000 0.431 304 V N 1.581 121.530 119.914 0.058 0.000 2.287 304 V HA -0.265 3.855 4.120 0.000 0.000 0.248 304 V C 2.340 178.341 176.094 -0.154 0.000 1.053 304 V CA 2.247 64.569 62.300 0.037 0.000 1.027 304 V CB -0.654 31.230 31.823 0.100 0.000 0.646 304 V HN 0.485 nan 8.190 nan 0.000 0.447 305 E N -0.102 119.827 120.200 -0.452 0.000 2.070 305 E HA -0.302 4.048 4.350 0.000 0.000 0.197 305 E C 2.321 178.788 176.600 -0.221 0.000 1.004 305 E CA 1.917 57.960 56.400 -0.595 0.000 0.805 305 E CB -0.101 29.187 29.700 -0.686 0.000 0.744 305 E HN 0.694 nan 8.360 nan 0.000 0.451 306 E N -0.653 119.465 120.200 -0.136 0.000 2.031 306 E HA -0.188 4.162 4.350 0.000 0.000 0.193 306 E C 2.201 178.789 176.600 -0.020 0.000 0.994 306 E CA 2.045 58.409 56.400 -0.060 0.000 0.800 306 E CB -0.097 29.578 29.700 -0.040 0.000 0.752 306 E HN 0.449 nan 8.360 nan 0.000 0.447 307 T N 0.252 114.811 114.554 0.008 0.000 2.665 307 T HA -0.200 4.150 4.350 0.000 0.000 0.268 307 T C 1.985 176.703 174.700 0.030 0.000 1.035 307 T CA 1.336 63.462 62.100 0.044 0.000 1.151 307 T CB -0.645 68.283 68.868 0.100 0.000 0.862 307 T HN 0.138 nan 8.240 nan 0.000 0.438 308 L N 0.363 121.598 121.223 0.019 0.000 2.353 308 L HA -0.009 4.331 4.340 0.000 0.000 0.220 308 L C 2.777 179.662 176.870 0.025 0.000 1.133 308 L CA 1.303 56.164 54.840 0.035 0.000 0.798 308 L CB -0.552 41.549 42.059 0.071 0.000 0.922 308 L HN 0.386 nan 8.230 nan 0.000 0.445 309 K N 0.295 120.699 120.400 0.007 0.000 2.128 309 K HA 0.046 4.366 4.320 0.000 0.000 0.202 309 K C 2.060 178.668 176.600 0.013 0.000 1.050 309 K CA 0.724 57.017 56.287 0.009 0.000 0.966 309 K CB 0.105 32.602 32.500 -0.004 0.000 0.759 309 K HN 0.207 nan 8.250 nan 0.000 0.454 310 I N 1.214 121.792 120.570 0.014 0.000 2.394 310 I HA -0.195 3.975 4.170 0.000 0.000 0.251 310 I C 2.410 178.539 176.117 0.020 0.000 1.136 310 I CA 0.944 62.255 61.300 0.018 0.000 1.425 310 I CB -0.417 37.597 38.000 0.023 0.000 1.079 310 I HN 0.058 nan 8.210 nan 0.000 0.425 311 A N 0.053 122.887 122.820 0.022 0.000 2.015 311 A HA -0.113 4.207 4.320 0.000 0.000 0.219 311 A C 1.470 179.063 177.584 0.016 0.000 1.163 311 A CA 0.657 52.706 52.037 0.021 0.000 0.646 311 A CB -0.477 18.537 19.000 0.023 0.000 0.806 311 A HN 0.434 nan 8.150 nan 0.000 0.448 312 Q N 1.633 121.443 119.800 0.017 0.000 2.283 312 Q HA 0.064 4.404 4.340 0.000 0.000 0.269 312 Q C -0.463 175.542 176.000 0.008 0.000 1.187 312 Q CA 0.128 55.939 55.803 0.013 0.000 0.922 312 Q CB 0.222 28.968 28.738 0.014 0.000 1.323 312 Q HN 0.631 nan 8.270 nan 0.000 0.432 313 E N 3.293 123.496 120.200 0.005 0.000 2.410 313 E HA 0.087 4.437 4.350 0.000 0.000 0.255 313 E C -2.038 174.560 176.600 -0.003 0.000 1.194 313 E CA -1.427 54.975 56.400 0.002 0.000 0.955 313 E CB -0.080 29.621 29.700 0.001 0.000 0.988 313 E HN 0.364 nan 8.360 nan 0.000 0.461 314 P HA 0.016 nan 4.420 nan 0.000 0.272 314 P C -0.890 176.391 177.300 -0.031 0.000 1.240 314 P CA -0.180 62.914 63.100 -0.009 0.000 0.791 314 P CB 0.523 32.224 31.700 0.002 0.000 0.978 315 V N 0.571 120.453 119.914 -0.054 0.000 2.863 315 V HA 0.214 4.334 4.120 0.000 0.000 0.307 315 V C 0.263 176.292 176.094 -0.108 0.000 1.061 315 V CA -0.337 61.894 62.300 -0.115 0.000 1.024 315 V CB 1.333 33.036 31.823 -0.200 0.000 1.049 315 V HN 0.481 nan 8.190 nan 0.000 0.471 316 S N 2.846 118.465 115.700 -0.134 0.000 2.439 316 S HA 0.298 4.768 4.470 0.000 0.000 0.282 316 S C 1.051 175.616 174.600 -0.057 0.000 1.170 316 S CA -0.485 57.678 58.200 -0.061 0.000 1.054 316 S CB 0.754 63.938 63.200 -0.026 0.000 0.956 316 S HN 0.696 nan 8.310 nan 0.000 0.490 317 L N 2.288 123.543 121.223 0.054 0.000 2.197 317 L HA -0.173 4.167 4.340 0.000 0.000 0.215 317 L C 0.360 177.428 176.870 0.331 0.000 1.095 317 L CA 1.464 56.429 54.840 0.207 0.000 0.764 317 L CB 0.059 42.226 42.059 0.179 0.000 0.897 317 L HN 0.661 nan 8.230 nan 0.000 0.436 318 E N -0.434 119.925 120.200 0.265 0.000 2.255 318 E HA 0.275 4.625 4.350 0.000 0.000 0.245 318 E C -0.873 175.899 176.600 0.286 0.000 0.909 318 E CA -0.201 56.472 56.400 0.455 0.000 0.747 318 E CB 1.312 31.295 29.700 0.472 0.000 1.215 318 E HN -0.003 nan 8.360 nan 0.000 0.424 319 T N 2.320 116.980 114.554 0.177 0.000 2.907 319 T HA 0.414 4.764 4.350 0.000 0.000 0.292 319 T C -2.628 172.000 174.700 -0.120 0.000 1.043 319 T CA -2.012 60.080 62.100 -0.013 0.000 1.003 319 T CB 1.729 70.549 68.868 -0.080 0.000 1.084 319 T HN 0.050 nan 8.240 nan 0.000 0.483 320 P HA 0.252 nan 4.420 nan 0.000 0.270 320 P C -0.784 176.466 177.300 -0.083 0.000 1.242 320 P CA -0.233 62.746 63.100 -0.200 0.000 0.768 320 P CB 0.147 31.753 31.700 -0.158 0.000 0.820 321 I N 2.417 122.963 120.570 -0.040 0.000 2.607 321 I HA 0.481 4.651 4.170 0.000 0.000 0.305 321 I C 1.464 177.566 176.117 -0.026 0.000 0.995 321 I CA -0.240 61.051 61.300 -0.014 0.000 1.148 321 I CB 0.488 38.489 38.000 0.001 0.000 1.323 321 I HN 0.604 nan 8.210 nan 0.000 0.461 322 G N 5.473 114.236 108.800 -0.062 0.000 2.594 322 G HA2 -0.229 3.731 3.960 0.000 0.000 0.297 322 G HA3 -0.229 3.731 3.960 0.000 0.000 0.297 322 G C -0.387 174.500 174.900 -0.022 0.000 1.273 322 G CA -0.127 44.948 45.100 -0.041 0.000 0.974 322 G HN 0.604 nan 8.290 nan 0.000 0.552 323 D N 1.304 121.700 120.400 -0.007 0.000 2.488 323 D HA 0.261 4.901 4.640 0.000 0.000 0.238 323 D C 1.535 177.827 176.300 -0.013 0.000 1.138 323 D CA 0.364 54.359 54.000 -0.007 0.000 0.873 323 D CB 0.661 41.462 40.800 0.001 0.000 1.183 323 D HN 0.561 nan 8.370 nan 0.000 0.458 324 E N 1.423 121.609 120.200 -0.023 0.000 2.333 324 E HA -0.188 4.162 4.350 0.000 0.000 0.198 324 E C 1.216 177.793 176.600 -0.038 0.000 1.007 324 E CA 0.618 56.994 56.400 -0.040 0.000 0.845 324 E CB 0.176 29.851 29.700 -0.041 0.000 0.766 324 E HN 0.388 nan 8.360 nan 0.000 0.507 325 K N 0.945 121.336 120.400 -0.015 0.000 2.057 325 K HA -0.229 4.091 4.320 0.000 0.000 0.230 325 K C 0.718 177.315 176.600 -0.005 0.000 0.885 325 K CA 2.083 58.369 56.287 -0.002 0.000 1.000 325 K CB -0.310 32.198 32.500 0.012 0.000 0.664 325 K HN 0.252 nan 8.250 nan 0.000 0.621 326 D N -0.921 119.485 120.400 0.009 0.000 2.823 326 D HA 0.127 4.767 4.640 0.000 0.000 0.255 326 D C -1.385 174.949 176.300 0.056 0.000 1.257 326 D CA -0.253 53.765 54.000 0.030 0.000 0.803 326 D CB 0.857 41.698 40.800 0.070 0.000 1.384 326 D HN 0.056 nan 8.370 nan 0.000 0.541 327 S N 1.409 117.098 115.700 -0.017 0.000 2.779 327 S HA 0.536 5.006 4.470 0.000 0.000 0.293 327 S C -1.273 173.326 174.600 -0.002 0.000 1.150 327 S CA -0.541 57.714 58.200 0.091 0.000 1.057 327 S CB 0.308 63.595 63.200 0.145 0.000 1.021 327 S HN 0.208 nan 8.310 nan 0.000 0.485 328 F N 3.252 123.325 119.950 0.205 0.000 2.379 328 F HA 0.383 4.910 4.527 0.000 0.000 0.332 328 F C 1.034 177.065 175.800 0.386 0.000 1.096 328 F CA -0.500 57.635 58.000 0.225 0.000 1.105 328 F CB 0.834 39.910 39.000 0.127 0.000 1.189 328 F HN 0.782 nan 8.300 nan 0.000 0.515 329 Y N 1.425 121.974 120.300 0.416 0.000 2.314 329 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 329 Y C 2.107 178.270 175.900 0.439 0.000 1.129 329 Y CA 1.613 59.958 58.100 0.408 0.000 1.201 329 Y CB -0.327 38.251 38.460 0.196 0.000 0.999 329 Y HN 0.677 nan 8.280 nan 0.000 0.541 330 G N -0.559 108.484 108.800 0.405 0.000 2.470 330 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 330 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 330 G C 1.215 176.143 174.900 0.048 0.000 1.121 330 G CA 1.076 46.301 45.100 0.209 0.000 0.766 330 G HN 0.509 nan 8.290 nan 0.000 0.553 331 D N -0.458 119.907 120.400 -0.059 0.000 2.312 331 D HA -0.023 4.617 4.640 0.000 0.000 0.211 331 D C 1.767 177.827 176.300 -0.398 0.000 0.964 331 D CA 0.347 54.177 54.000 -0.284 0.000 0.877 331 D CB -0.214 40.316 40.800 -0.449 0.000 0.924 331 D HN 0.358 nan 8.370 nan 0.000 0.515 332 F N 0.350 120.216 119.950 -0.139 0.000 2.416 332 F HA 0.240 4.767 4.527 0.000 0.000 0.296 332 F C 1.015 176.721 175.800 -0.157 0.000 1.099 332 F CA 0.092 57.985 58.000 -0.179 0.000 1.427 332 F CB -0.168 38.650 39.000 -0.304 0.000 1.079 332 F HN -0.120 nan 8.300 nan 0.000 0.536 333 I N 2.295 122.866 120.570 0.001 0.000 2.517 333 I HA 0.080 4.250 4.170 0.000 0.000 0.285 333 I C -1.807 174.311 176.117 0.001 0.000 1.106 333 I CA -1.689 59.615 61.300 0.005 0.000 1.402 333 I CB -0.004 38.016 38.000 0.034 0.000 1.399 333 I HN -0.142 nan 8.210 nan 0.000 0.535 334 P HA 0.089 nan 4.420 nan 0.000 0.277 334 P C -0.985 176.312 177.300 -0.005 0.000 1.276 334 P CA -0.492 62.604 63.100 -0.006 0.000 0.788 334 P CB 0.413 32.110 31.700 -0.005 0.000 1.114 335 D N -0.003 120.392 120.400 -0.008 0.000 2.163 335 D HA 0.098 4.738 4.640 0.000 0.000 0.248 335 D C -0.179 176.105 176.300 -0.026 0.000 1.035 335 D CA -0.421 53.577 54.000 -0.004 0.000 0.872 335 D CB 1.646 42.452 40.800 0.011 0.000 1.183 335 D HN 0.355 nan 8.370 nan 0.000 0.445 336 E N 1.111 121.269 120.200 -0.069 0.000 2.541 336 E HA 0.004 4.354 4.350 0.000 0.000 0.219 336 E C 1.083 177.587 176.600 -0.159 0.000 0.922 336 E CA -0.122 56.204 56.400 -0.123 0.000 1.095 336 E CB 0.501 30.100 29.700 -0.168 0.000 1.112 336 E HN 0.581 nan 8.360 nan 0.000 0.516 337 H N 0.933 120.005 119.070 0.003 0.000 2.388 337 H HA 0.160 4.716 4.556 0.000 0.000 0.304 337 H C 0.918 176.244 175.328 -0.003 0.000 1.049 337 H CA 0.251 56.299 56.048 0.000 0.000 1.371 337 H CB 0.413 30.175 29.762 0.001 0.000 1.436 337 H HN -0.004 nan 8.280 nan 0.000 0.544 338 L N 3.797 125.111 121.223 0.152 0.000 2.584 338 L HA 0.062 4.402 4.340 0.000 0.000 0.272 338 L C -2.080 174.813 176.870 0.039 0.000 1.195 338 L CA -1.262 53.624 54.840 0.075 0.000 0.920 338 L CB -0.276 41.818 42.059 0.058 0.000 1.173 338 L HN -0.103 nan 8.230 nan 0.000 0.489 339 P HA 0.047 nan 4.420 nan 0.000 0.269 339 P C -0.135 177.166 177.300 0.002 0.000 1.263 339 P CA -0.242 62.864 63.100 0.010 0.000 0.813 339 P CB 0.653 32.356 31.700 0.005 0.000 0.868 340 S N 4.817 120.515 115.700 -0.002 0.000 2.558 340 S HA 0.055 4.525 4.470 0.000 0.000 0.288 340 S C -1.237 173.357 174.600 -0.010 0.000 1.318 340 S CA -0.606 57.590 58.200 -0.007 0.000 1.056 340 S CB -0.054 63.141 63.200 -0.009 0.000 0.853 340 S HN 0.221 nan 8.310 nan 0.000 0.505 341 P HA -0.254 nan 4.420 nan 0.000 0.226 341 P C 1.523 178.813 177.300 -0.016 0.000 1.154 341 P CA 1.785 64.877 63.100 -0.012 0.000 0.901 341 P CB -0.385 31.309 31.700 -0.011 0.000 0.788 342 V N -0.652 119.251 119.914 -0.018 0.000 2.380 342 V HA -0.261 3.859 4.120 0.000 0.000 0.251 342 V C 1.789 177.864 176.094 -0.031 0.000 1.063 342 V CA 2.401 64.687 62.300 -0.024 0.000 1.055 342 V CB -1.324 30.483 31.823 -0.025 0.000 0.657 342 V HN 0.122 nan 8.190 nan 0.000 0.455 343 D N 0.663 121.047 120.400 -0.027 0.000 2.162 343 D HA 0.044 4.684 4.640 0.000 0.000 0.203 343 D C 2.252 178.537 176.300 -0.025 0.000 0.967 343 D CA 1.432 55.414 54.000 -0.029 0.000 0.840 343 D CB -0.443 40.344 40.800 -0.021 0.000 0.972 343 D HN 0.436 nan 8.370 nan 0.000 0.482 344 A N 0.967 123.776 122.820 -0.019 0.000 1.972 344 A HA -0.034 4.286 4.320 0.000 0.000 0.219 344 A C 2.245 179.818 177.584 -0.020 0.000 1.169 344 A CA 2.037 54.064 52.037 -0.016 0.000 0.635 344 A CB -0.630 18.362 19.000 -0.012 0.000 0.810 344 A HN 0.234 nan 8.150 nan 0.000 0.446 345 A N -1.279 121.527 122.820 -0.023 0.000 1.929 345 A HA 0.009 4.329 4.320 0.000 0.000 0.216 345 A C 2.282 179.847 177.584 -0.032 0.000 1.176 345 A CA 2.055 54.077 52.037 -0.025 0.000 0.628 345 A CB -1.097 17.888 19.000 -0.025 0.000 0.816 345 A HN 0.404 nan 8.150 nan 0.000 0.444 346 T N 0.428 114.957 114.554 -0.041 0.000 2.595 346 T HA -0.207 4.143 4.350 0.000 0.000 0.264 346 T C 1.957 176.629 174.700 -0.046 0.000 1.058 346 T CA 1.906 63.973 62.100 -0.055 0.000 1.166 346 T CB -0.378 68.447 68.868 -0.072 0.000 0.863 346 T HN 0.615 nan 8.240 nan 0.000 0.415 347 Q N 0.884 120.661 119.800 -0.038 0.000 2.439 347 Q HA -0.070 4.270 4.340 0.000 0.000 0.211 347 Q C 2.520 178.507 176.000 -0.022 0.000 0.978 347 Q CA 1.120 56.906 55.803 -0.029 0.000 0.897 347 Q CB -0.193 28.532 28.738 -0.022 0.000 0.956 347 Q HN 0.607 nan 8.270 nan 0.000 0.483 348 S N 0.521 116.208 115.700 -0.022 0.000 2.335 348 S HA -0.142 4.328 4.470 0.000 0.000 0.217 348 S C 1.837 176.427 174.600 -0.017 0.000 1.032 348 S CA 0.630 58.819 58.200 -0.017 0.000 0.985 348 S CB -0.385 62.806 63.200 -0.016 0.000 0.896 348 S HN 0.420 nan 8.310 nan 0.000 0.445 349 L N 0.834 122.045 121.223 -0.021 0.000 2.017 349 L HA 0.067 4.407 4.340 0.000 0.000 0.208 349 L C 2.657 179.515 176.870 -0.020 0.000 1.073 349 L CA 1.537 56.365 54.840 -0.020 0.000 0.745 349 L CB -0.479 41.565 42.059 -0.025 0.000 0.894 349 L HN 0.485 nan 8.230 nan 0.000 0.432 350 L N -1.179 120.028 121.223 -0.027 0.000 1.997 350 L HA -0.313 4.027 4.340 0.000 0.000 0.216 350 L C 2.517 179.378 176.870 -0.015 0.000 1.074 350 L CA 2.256 57.081 54.840 -0.026 0.000 0.763 350 L CB -0.337 41.700 42.059 -0.035 0.000 0.890 350 L HN 0.249 nan 8.230 nan 0.000 0.434 351 S N -1.086 114.607 115.700 -0.013 0.000 2.387 351 S HA -0.150 4.320 4.470 0.000 0.000 0.226 351 S C 1.741 176.339 174.600 -0.003 0.000 1.026 351 S CA 1.039 59.235 58.200 -0.006 0.000 0.972 351 S CB -0.158 63.038 63.200 -0.006 0.000 0.814 351 S HN 0.459 nan 8.310 nan 0.000 0.477 352 E N 0.717 120.914 120.200 -0.005 0.000 2.058 352 E HA -0.192 4.158 4.350 0.000 0.000 0.194 352 E C 1.847 178.448 176.600 0.002 0.000 0.997 352 E CA 1.306 57.705 56.400 -0.002 0.000 0.801 352 E CB -0.038 29.660 29.700 -0.004 0.000 0.746 352 E HN 0.465 nan 8.360 nan 0.000 0.450 353 E N -0.197 120.003 120.200 0.001 0.000 2.400 353 E HA 0.033 4.383 4.350 0.000 0.000 0.195 353 E C 1.806 178.413 176.600 0.011 0.000 1.012 353 E CA -0.065 56.339 56.400 0.007 0.000 0.875 353 E CB 0.309 30.010 29.700 0.001 0.000 0.859 353 E HN 0.162 nan 8.360 nan 0.000 0.498 354 L N 0.485 121.712 121.223 0.007 0.000 2.291 354 L HA -0.086 4.254 4.340 0.000 0.000 0.214 354 L C 2.214 179.093 176.870 0.015 0.000 1.120 354 L CA 0.921 55.767 54.840 0.011 0.000 0.799 354 L CB 0.056 42.119 42.059 0.006 0.000 0.925 354 L HN 0.154 nan 8.230 nan 0.000 0.446 355 E N -0.046 120.161 120.200 0.012 0.000 2.230 355 E HA -0.143 4.207 4.350 0.000 0.000 0.192 355 E C 2.034 178.643 176.600 0.016 0.000 0.987 355 E CA 0.475 56.882 56.400 0.012 0.000 0.841 355 E CB 0.336 30.040 29.700 0.007 0.000 0.783 355 E HN 0.310 nan 8.360 nan 0.000 0.481 356 K N -0.016 120.396 120.400 0.020 0.000 2.103 356 K HA -0.042 4.278 4.320 0.000 0.000 0.204 356 K C 2.074 178.696 176.600 0.036 0.000 1.052 356 K CA 0.942 57.244 56.287 0.026 0.000 0.945 356 K CB 0.007 32.525 32.500 0.030 0.000 0.722 356 K HN 0.061 nan 8.250 nan 0.000 0.443 357 A N 1.331 124.179 122.820 0.047 0.000 1.930 357 A HA -0.123 4.197 4.320 0.000 0.000 0.217 357 A C 2.071 179.681 177.584 0.042 0.000 1.175 357 A CA 0.952 53.027 52.037 0.064 0.000 0.627 357 A CB -0.442 18.603 19.000 0.075 0.000 0.815 357 A HN 0.248 nan 8.150 nan 0.000 0.443 358 L N 0.720 121.961 121.223 0.030 0.000 2.131 358 L HA -0.148 4.192 4.340 0.000 0.000 0.210 358 L C 2.669 179.549 176.870 0.016 0.000 1.092 358 L CA 2.588 57.441 54.840 0.022 0.000 0.759 358 L CB -0.369 41.700 42.059 0.017 0.000 0.903 358 L HN 0.496 nan 8.230 nan 0.000 0.435 359 S N -1.288 114.421 115.700 0.015 0.000 2.377 359 S HA -0.120 4.350 4.470 0.000 0.000 0.223 359 S C 1.916 176.520 174.600 0.005 0.000 1.030 359 S CA 0.674 58.880 58.200 0.009 0.000 0.970 359 S CB -0.511 62.694 63.200 0.009 0.000 0.830 359 S HN 0.512 nan 8.310 nan 0.000 0.473 360 K N 0.610 121.014 120.400 0.006 0.000 2.439 360 K HA 0.234 4.554 4.320 0.000 0.000 0.197 360 K C 0.461 177.054 176.600 -0.012 0.000 1.041 360 K CA 0.122 56.404 56.287 -0.007 0.000 0.970 360 K CB -0.266 32.226 32.500 -0.015 0.000 0.773 360 K HN 0.388 nan 8.250 nan 0.000 0.479 361 L N 1.801 123.024 121.223 0.001 0.000 2.350 361 L HA 0.078 4.418 4.340 0.000 0.000 0.275 361 L C -0.309 176.562 176.870 0.002 0.000 1.099 361 L CA -0.362 54.479 54.840 0.002 0.000 0.808 361 L CB 1.233 43.301 42.059 0.015 0.000 1.149 361 L HN 0.028 nan 8.230 nan 0.000 0.442 362 S N 2.504 118.204 115.700 -0.000 0.000 2.673 362 S HA -0.081 4.389 4.470 0.000 0.000 0.308 362 S C 1.097 175.699 174.600 0.004 0.000 1.246 362 S CA 0.080 58.281 58.200 0.001 0.000 1.077 362 S CB 0.196 63.396 63.200 0.001 0.000 0.814 362 S HN 0.769 nan 8.310 nan 0.000 0.503 363 E N 4.064 124.266 120.200 0.003 0.000 2.219 363 E HA -0.250 4.100 4.350 0.000 0.000 0.198 363 E C 1.796 178.400 176.600 0.006 0.000 0.998 363 E CA 0.799 57.202 56.400 0.005 0.000 0.818 363 E CB -0.144 29.558 29.700 0.004 0.000 0.741 363 E HN 0.570 nan 8.360 nan 0.000 0.477 364 R N 0.776 121.278 120.500 0.005 0.000 2.223 364 R HA -0.222 4.118 4.340 0.000 0.000 0.229 364 R C 1.842 178.146 176.300 0.007 0.000 1.105 364 R CA 2.340 58.443 56.100 0.005 0.000 0.880 364 R CB -0.220 30.082 30.300 0.004 0.000 0.853 364 R HN 0.146 nan 8.270 nan 0.000 0.429 365 E N -1.330 118.876 120.200 0.008 0.000 2.460 365 E HA 0.141 4.491 4.350 0.000 0.000 0.200 365 E C 1.204 177.812 176.600 0.013 0.000 1.011 365 E CA 0.482 56.888 56.400 0.010 0.000 0.912 365 E CB 0.683 30.390 29.700 0.011 0.000 0.953 365 E HN 0.407 nan 8.360 nan 0.000 0.494 366 A N 0.554 123.382 122.820 0.014 0.000 1.854 366 A HA -0.103 4.217 4.320 0.000 0.000 0.214 366 A C 2.033 179.626 177.584 0.015 0.000 1.192 366 A CA 1.026 53.073 52.037 0.017 0.000 0.611 366 A CB -0.265 18.745 19.000 0.018 0.000 0.832 366 A HN 0.158 nan 8.150 nan 0.000 0.442 367 M N -0.508 119.099 119.600 0.012 0.000 2.229 367 M HA -0.097 4.383 4.480 0.000 0.000 0.264 367 M C 2.130 178.435 176.300 0.010 0.000 1.063 367 M CA 0.990 56.297 55.300 0.010 0.000 1.114 367 M CB -0.615 31.990 32.600 0.008 0.000 1.387 367 M HN 0.258 nan 8.290 nan 0.000 0.420 368 V N 1.311 121.231 119.914 0.010 0.000 2.255 368 V HA -0.263 3.857 4.120 0.000 0.000 0.247 368 V C 2.272 178.372 176.094 0.010 0.000 1.051 368 V CA 1.800 64.105 62.300 0.009 0.000 1.018 368 V CB -0.504 31.324 31.823 0.009 0.000 0.641 368 V HN 0.460 nan 8.190 nan 0.000 0.445 369 L N -0.229 121.001 121.223 0.012 0.000 2.395 369 L HA -0.031 4.309 4.340 0.000 0.000 0.218 369 L C 2.458 179.337 176.870 0.014 0.000 1.130 369 L CA 1.015 55.863 54.840 0.014 0.000 0.826 369 L CB -0.622 41.447 42.059 0.016 0.000 0.941 369 L HN 0.278 nan 8.230 nan 0.000 0.451 370 K N 1.299 121.708 120.400 0.014 0.000 2.116 370 K HA -0.056 4.264 4.320 0.000 0.000 0.203 370 K C 1.875 178.482 176.600 0.011 0.000 1.052 370 K CA 1.235 57.530 56.287 0.013 0.000 0.952 370 K CB 0.143 32.651 32.500 0.014 0.000 0.729 370 K HN 0.335 nan 8.250 nan 0.000 0.446 371 L N 0.143 121.372 121.223 0.009 0.000 2.354 371 L HA 0.099 4.439 4.340 0.000 0.000 0.212 371 L C 1.791 178.665 176.870 0.008 0.000 1.091 371 L CA 0.253 55.097 54.840 0.008 0.000 0.828 371 L CB 0.021 42.084 42.059 0.007 0.000 0.973 371 L HN -0.104 nan 8.230 nan 0.000 0.461 372 R N -0.121 120.384 120.500 0.008 0.000 2.335 372 R HA 0.080 4.420 4.340 0.000 0.000 0.223 372 R C 1.185 177.490 176.300 0.009 0.000 0.940 372 R CA 0.420 56.525 56.100 0.008 0.000 1.086 372 R CB -0.029 30.276 30.300 0.008 0.000 1.073 372 R HN 0.193 nan 8.270 nan 0.000 0.504 373 K N -3.293 117.113 120.400 0.010 0.000 2.620 373 K HA 0.216 4.536 4.320 0.000 0.000 0.208 373 K C 1.205 177.812 176.600 0.011 0.000 1.582 373 K CA 0.570 56.864 56.287 0.011 0.000 1.083 373 K CB 1.326 33.834 32.500 0.013 0.000 1.420 373 K HN 0.175 nan 8.250 nan 0.000 0.582 374 G N 0.906 109.712 108.800 0.010 0.000 2.720 374 G HA2 -0.031 3.929 3.960 0.000 0.000 0.204 374 G HA3 -0.031 3.929 3.960 0.000 0.000 0.204 374 G C 1.110 176.014 174.900 0.007 0.000 1.113 374 G CA -0.048 45.057 45.100 0.009 0.000 0.805 374 G HN -0.001 nan 8.290 nan 0.000 0.536 375 L N 0.692 121.919 121.223 0.006 0.000 1.947 375 L HA 0.409 4.749 4.340 0.000 0.000 0.211 375 L C 1.109 177.982 176.870 0.005 0.000 1.098 375 L CA 1.315 56.158 54.840 0.005 0.000 0.767 375 L CB -0.376 41.686 42.059 0.005 0.000 0.891 375 L HN 0.108 nan 8.230 nan 0.000 0.436 376 I N -0.560 120.012 120.570 0.005 0.000 3.205 376 I HA 0.239 4.409 4.170 0.000 0.000 0.310 376 I C -0.616 175.504 176.117 0.006 0.000 1.089 376 I CA -1.139 60.164 61.300 0.005 0.000 1.023 376 I CB 0.798 38.800 38.000 0.004 0.000 1.269 376 I HN 0.300 nan 8.210 nan 0.000 0.512 377 D N 0.726 121.129 120.400 0.006 0.000 2.357 377 D HA 0.524 5.164 4.640 0.000 0.000 0.242 377 D C -0.169 176.135 176.300 0.007 0.000 1.153 377 D CA -0.204 53.801 54.000 0.007 0.000 0.918 377 D CB 1.278 42.082 40.800 0.007 0.000 1.181 377 D HN 0.724 nan 8.370 nan 0.000 0.435 385 E N 1.002 121.206 120.200 0.007 0.000 2.045 385 E HA -0.106 4.244 4.350 0.000 0.000 0.212 385 E C 2.508 179.111 176.600 0.006 0.000 1.039 385 E CA 3.836 60.240 56.400 0.007 0.000 0.860 385 E CB -1.432 28.272 29.700 0.007 0.000 0.776 385 E HN 2.012 nan 8.360 nan 0.000 0.467 386 V N 0.704 120.621 119.914 0.005 0.000 2.287 386 V HA 0.114 4.234 4.120 0.000 0.000 0.248 386 V C 2.841 178.938 176.094 0.004 0.000 1.053 386 V CA 3.092 65.394 62.300 0.004 0.000 1.027 386 V CB -1.154 30.671 31.823 0.004 0.000 0.646 386 V HN 0.637 nan 8.190 nan 0.000 0.447 387 G N -1.158 107.644 108.800 0.004 0.000 2.848 387 G HA2 0.209 4.169 3.960 0.000 0.000 0.208 387 G HA3 0.209 4.169 3.960 0.000 0.000 0.208 387 G C 1.526 176.429 174.900 0.004 0.000 1.152 387 G CA 1.242 46.344 45.100 0.004 0.000 0.789 387 G HN 0.951 nan 8.290 nan 0.000 0.531 388 A N 0.032 122.856 122.820 0.005 0.000 1.898 388 A HA 0.512 4.832 4.320 0.000 0.000 0.214 388 A C 1.316 178.903 177.584 0.006 0.000 1.183 388 A CA 0.981 53.021 52.037 0.006 0.000 0.622 388 A CB -0.526 18.478 19.000 0.007 0.000 0.824 388 A HN 0.691 nan 8.150 nan 0.000 0.444 389 F N -1.943 118.010 119.950 0.005 0.000 2.385 389 F HA 0.526 5.053 4.527 0.000 0.000 0.336 389 F C 1.433 177.236 175.800 0.004 0.000 1.100 389 F CA -1.356 56.647 58.000 0.005 0.000 1.116 389 F CB -0.952 38.051 39.000 0.005 0.000 1.166 389 F HN 0.584 nan 8.300 nan 0.000 0.511 390 F N 1.300 121.252 119.950 0.004 0.000 2.024 390 F HA 0.176 4.703 4.527 0.000 0.000 0.301 390 F C 2.170 177.971 175.800 0.003 0.000 1.256 390 F CA 2.543 60.545 58.000 0.003 0.000 1.205 390 F CB -1.207 37.795 39.000 0.003 0.000 0.943 390 F HN 0.908 nan 8.300 nan 0.000 0.529 391 G N -0.764 108.038 108.800 0.002 0.000 2.608 391 G HA2 0.343 4.303 3.960 0.000 0.000 0.210 391 G HA3 0.343 4.303 3.960 0.000 0.000 0.210 391 G C 0.549 175.450 174.900 0.002 0.000 1.139 391 G CA 0.724 45.825 45.100 0.002 0.000 0.812 391 G HN 0.662 nan 8.290 nan 0.000 0.529 392 V N 2.960 122.876 119.914 0.002 0.000 2.585 392 V HA 0.195 4.315 4.120 0.000 0.000 0.296 392 V C 1.103 177.199 176.094 0.003 0.000 1.035 392 V CA -0.241 62.060 62.300 0.003 0.000 1.084 392 V CB 0.466 32.291 31.823 0.003 0.000 0.953 392 V HN 0.267 nan 8.190 nan 0.000 0.483 393 T N 4.307 118.862 114.554 0.003 0.000 2.887 393 T HA 0.040 4.390 4.350 0.000 0.000 0.371 393 T C 1.339 176.041 174.700 0.003 0.000 1.126 393 T CA 0.026 62.127 62.100 0.003 0.000 1.043 393 T CB 0.260 69.129 68.868 0.002 0.000 1.362 393 T HN 0.707 nan 8.240 nan 0.000 0.525 394 R N 0.482 120.984 120.500 0.004 0.000 2.153 394 R HA 0.068 4.408 4.340 0.000 0.000 0.218 394 R C 2.099 178.401 176.300 0.004 0.000 1.072 394 R CA 1.462 57.565 56.100 0.004 0.000 0.990 394 R CB -0.618 29.684 30.300 0.004 0.000 0.889 394 R HN 0.756 nan 8.270 nan 0.000 0.452 395 E N -0.204 119.998 120.200 0.004 0.000 2.150 395 E HA -0.103 4.247 4.350 0.000 0.000 0.193 395 E C 1.763 178.365 176.600 0.004 0.000 0.985 395 E CA 0.871 57.273 56.400 0.003 0.000 0.814 395 E CB 0.083 29.784 29.700 0.002 0.000 0.752 395 E HN 0.233 nan 8.360 nan 0.000 0.466 396 R N -0.265 120.237 120.500 0.004 0.000 2.210 396 R HA 0.089 4.429 4.340 0.000 0.000 0.203 396 R C 2.048 178.352 176.300 0.006 0.000 1.010 396 R CA 0.136 56.239 56.100 0.004 0.000 1.008 396 R CB 0.157 30.459 30.300 0.003 0.000 0.923 396 R HN 0.208 nan 8.270 nan 0.000 0.469 397 I N 0.278 120.851 120.570 0.006 0.000 2.072 397 I HA -0.312 3.858 4.170 0.000 0.000 0.235 397 I C 2.649 178.772 176.117 0.009 0.000 1.058 397 I CA 1.304 62.608 61.300 0.007 0.000 1.320 397 I CB -0.420 37.584 38.000 0.007 0.000 1.047 397 I HN 0.135 nan 8.210 nan 0.000 0.397 398 R N 0.968 121.473 120.500 0.009 0.000 2.133 398 R HA -0.273 4.067 4.340 0.000 0.000 0.247 398 R C 2.247 178.553 176.300 0.010 0.000 1.151 398 R CA 1.933 58.039 56.100 0.010 0.000 0.971 398 R CB -0.317 29.988 30.300 0.008 0.000 0.866 398 R HN 0.449 nan 8.270 nan 0.000 0.447 399 Q N 0.184 119.989 119.800 0.008 0.000 1.956 399 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 399 Q C 2.243 178.249 176.000 0.009 0.000 0.998 399 Q CA 2.415 58.223 55.803 0.007 0.000 0.855 399 Q CB -0.119 28.622 28.738 0.005 0.000 0.928 399 Q HN 0.466 nan 8.270 nan 0.000 0.418 400 I N -0.181 120.395 120.570 0.010 0.000 2.406 400 I HA -0.201 3.969 4.170 0.000 0.000 0.249 400 I C 2.408 178.535 176.117 0.017 0.000 1.122 400 I CA 0.879 62.186 61.300 0.012 0.000 1.431 400 I CB -0.376 37.630 38.000 0.010 0.000 1.087 400 I HN 0.352 nan 8.210 nan 0.000 0.424 401 E N 1.962 122.172 120.200 0.016 0.000 2.021 401 E HA -0.273 4.077 4.350 0.000 0.000 0.200 401 E C 1.861 178.476 176.600 0.026 0.000 1.015 401 E CA 2.009 58.421 56.400 0.020 0.000 0.824 401 E CB -0.031 29.680 29.700 0.018 0.000 0.762 401 E HN 0.393 nan 8.360 nan 0.000 0.454 402 N N 0.056 118.770 118.700 0.023 0.000 2.396 402 N HA -0.085 4.655 4.740 0.000 0.000 0.180 402 N C 1.485 177.014 175.510 0.031 0.000 1.028 402 N CA 0.883 53.949 53.050 0.028 0.000 0.893 402 N CB -0.009 38.490 38.487 0.021 0.000 0.967 402 N HN 0.237 nan 8.380 nan 0.000 0.440 403 K N 0.479 120.895 120.400 0.026 0.000 2.211 403 K HA 0.197 4.517 4.320 0.000 0.000 0.201 403 K C 1.959 178.580 176.600 0.035 0.000 1.052 403 K CA 0.512 56.814 56.287 0.025 0.000 0.973 403 K CB 0.182 32.691 32.500 0.014 0.000 0.766 403 K HN 0.035 nan 8.250 nan 0.000 0.466 404 A N 0.928 123.768 122.820 0.034 0.000 1.898 404 A HA -0.077 4.243 4.320 0.000 0.000 0.214 404 A C 1.940 179.561 177.584 0.061 0.000 1.183 404 A CA 0.951 53.011 52.037 0.039 0.000 0.622 404 A CB -0.362 18.655 19.000 0.028 0.000 0.824 404 A HN 0.097 nan 8.150 nan 0.000 0.444 405 L N -0.273 120.984 121.223 0.057 0.000 2.131 405 L HA -0.120 4.220 4.340 0.000 0.000 0.210 405 L C 2.618 179.543 176.870 0.091 0.000 1.092 405 L CA 1.688 56.568 54.840 0.066 0.000 0.759 405 L CB -0.390 41.700 42.059 0.051 0.000 0.903 405 L HN 0.323 nan 8.230 nan 0.000 0.435 406 R N -1.475 119.084 120.500 0.098 0.000 2.100 406 R HA -0.069 4.271 4.340 0.000 0.000 0.220 406 R C 2.171 178.589 176.300 0.197 0.000 1.091 406 R CA 0.528 56.716 56.100 0.147 0.000 0.986 406 R CB -0.081 30.289 30.300 0.116 0.000 0.888 406 R HN 0.067 nan 8.270 nan 0.000 0.444 407 K N 0.711 121.200 120.400 0.148 0.000 2.097 407 K HA -0.010 4.310 4.320 0.000 0.000 0.205 407 K C 1.866 178.635 176.600 0.281 0.000 1.050 407 K CA 0.906 57.293 56.287 0.167 0.000 0.938 407 K CB -0.049 32.499 32.500 0.079 0.000 0.718 407 K HN 0.037 nan 8.250 nan 0.000 0.442 408 L N 1.088 122.461 121.223 0.250 0.000 2.056 408 L HA -0.199 4.141 4.340 0.000 0.000 0.207 408 L C 2.253 179.267 176.870 0.241 0.000 1.078 408 L CA 1.818 56.881 54.840 0.373 0.000 0.749 408 L CB -0.783 41.396 42.059 0.200 0.000 0.901 408 L HN 0.370 nan 8.230 nan 0.000 0.433 409 K N -1.257 119.224 120.400 0.135 0.000 2.116 409 K HA -0.196 4.124 4.320 0.000 0.000 0.203 409 K C 2.049 178.605 176.600 -0.074 0.000 1.052 409 K CA 1.189 57.477 56.287 0.003 0.000 0.952 409 K CB -0.461 32.056 32.500 0.028 0.000 0.729 409 K HN 0.080 nan 8.250 nan 0.000 0.446 410 Y N 2.026 122.356 120.300 0.050 0.000 2.457 410 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 410 Y C 2.589 178.524 175.900 0.059 0.000 1.125 410 Y CA 1.475 59.600 58.100 0.041 0.000 1.254 410 Y CB 0.073 38.563 38.460 0.050 0.000 1.012 410 Y HN 0.367 nan 8.280 nan 0.000 0.555 411 H N -1.659 117.469 119.070 0.096 0.000 2.448 411 H HA 0.000 4.556 4.556 0.000 0.000 0.292 411 H C 1.092 176.423 175.328 0.005 0.000 1.035 411 H CA 1.231 57.312 56.048 0.056 0.000 1.349 411 H CB -0.033 29.760 29.762 0.052 0.000 1.425 411 H HN 0.192 nan 8.280 nan 0.000 0.539 412 E N 1.152 120.918 120.200 -0.723 0.000 2.409 412 E HA -0.021 4.329 4.350 0.000 0.000 0.198 412 E C 2.000 178.434 176.600 -0.276 0.000 1.024 412 E CA 0.390 56.466 56.400 -0.539 0.000 0.861 412 E CB 0.122 29.560 29.700 -0.437 0.000 0.788 412 E HN 0.483 nan 8.360 nan 0.000 0.521 413 S N 0.342 115.886 115.700 -0.259 0.000 2.406 413 S HA -0.028 4.442 4.470 0.000 0.000 0.224 413 S C 1.865 176.385 174.600 -0.133 0.000 1.030 413 S CA 0.493 58.543 58.200 -0.251 0.000 0.958 413 S CB 0.289 63.198 63.200 -0.485 0.000 0.811 413 S HN 0.243 nan 8.310 nan 0.000 0.489 414 R N 1.427 121.885 120.500 -0.069 0.000 2.070 414 R HA -0.025 4.315 4.340 0.000 0.000 0.227 414 R C 0.172 176.459 176.300 -0.020 0.000 1.147 414 R CA 1.454 57.550 56.100 -0.006 0.000 0.924 414 R CB -0.680 29.653 30.300 0.055 0.000 0.827 414 R HN 0.164 nan 8.270 nan 0.000 0.431 415 T N 2.806 117.345 114.554 -0.025 0.000 3.688 415 T HA 0.203 4.553 4.350 0.000 0.000 0.307 415 T C -0.448 174.215 174.700 -0.063 0.000 1.382 415 T CA -0.122 61.963 62.100 -0.025 0.000 1.136 415 T CB -0.147 68.725 68.868 0.008 0.000 1.207 415 T HN 0.216 nan 8.240 nan 0.000 0.854 416 R N 2.520 122.985 120.500 -0.058 0.000 2.816 416 R HA 0.019 4.359 4.340 0.000 0.000 0.344 416 R C 1.215 177.486 176.300 -0.049 0.000 1.065 416 R CA 0.429 56.491 56.100 -0.064 0.000 0.995 416 R CB 0.184 30.455 30.300 -0.048 0.000 0.984 416 R HN 0.523 nan 8.270 nan 0.000 0.435 417 K N 1.541 121.904 120.400 -0.060 0.000 2.344 417 K HA 0.045 4.365 4.320 0.000 0.000 0.200 417 K C 1.198 177.775 176.600 -0.038 0.000 1.132 417 K CA 0.279 56.540 56.287 -0.042 0.000 0.935 417 K CB 0.332 32.807 32.500 -0.041 0.000 1.089 417 K HN 0.180 nan 8.250 nan 0.000 0.496 418 L N 1.362 122.554 121.223 -0.052 0.000 2.249 418 L HA 0.102 4.442 4.340 0.000 0.000 0.207 418 L C 2.250 179.114 176.870 -0.010 0.000 1.090 418 L CA 1.069 55.889 54.840 -0.034 0.000 0.802 418 L CB -0.509 41.522 42.059 -0.047 0.000 0.947 418 L HN 0.098 nan 8.230 nan 0.000 0.453 419 R N 0.508 120.990 120.500 -0.029 0.000 2.189 419 R HA -0.236 4.104 4.340 0.000 0.000 0.252 419 R C 0.439 176.763 176.300 0.040 0.000 1.134 419 R CA 1.978 58.071 56.100 -0.012 0.000 0.954 419 R CB -0.632 29.648 30.300 -0.034 0.000 0.890 419 R HN 0.294 nan 8.270 nan 0.000 0.443 420 D N 1.447 121.867 120.400 0.033 0.000 2.429 420 D HA -0.091 4.549 4.640 0.000 0.000 0.253 420 D C -0.568 175.790 176.300 0.098 0.000 1.294 420 D CA 0.094 54.133 54.000 0.066 0.000 1.063 420 D CB -0.316 40.501 40.800 0.028 0.000 1.096 420 D HN 0.170 nan 8.370 nan 0.000 0.516 421 F N 3.632 123.566 119.950 -0.027 0.000 2.332 421 F HA -0.191 4.336 4.527 0.000 0.000 0.390 421 F C 0.892 176.681 175.800 -0.018 0.000 1.004 421 F CA -0.022 57.964 58.000 -0.023 0.000 0.990 421 F CB 0.208 39.196 39.000 -0.020 0.000 0.867 421 F HN 0.330 nan 8.300 nan 0.000 0.519 422 L N 2.962 124.021 121.223 -0.274 0.000 2.127 422 L HA -0.129 4.211 4.340 0.000 0.000 0.211 422 L C 0.843 177.407 176.870 -0.510 0.000 1.089 422 L CA 1.913 56.571 54.840 -0.303 0.000 0.757 422 L CB -0.540 41.417 42.059 -0.170 0.000 0.899 422 L HN 0.774 nan 8.230 nan 0.000 0.434 423 D N 0.000 119.849 120.400 -0.918 0.000 6.856 423 D HA 0.000 4.640 4.640 0.000 0.000 0.175 423 D CA 0.000 53.558 54.000 -0.736 0.000 0.868 423 D CB 0.000 40.606 40.800 -0.324 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683