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 2axc_1_A DATA FIRST_RESID 75 DATA SEQUENCE SNSSVAAPXA FGFPALAAPG AGTLGISVSG EALSAAIADI FAALKXXXXF DATA SEQUENCE SAWGIALYGI LPSEIAKDDP NXXSKIVTSL PAETVTNVQV STLPLDQATV DATA SEQUENCE SVTKRVTDVV KDTRQHIAVV AGVPXSVPVV NAKPTRTPGV FHASFPGVPS DATA SEQUENCE LTVSTVKGLP VSTTLPRGIT EDKGRTAVPA GFTFGGGSHE AVIRFPKESG DATA SEQUENCE QKPVYVSVTD VLTPAQVKQR QDEEKRLQQE WNDAHP 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 75 S HA 0.000 nan 4.470 nan 0.000 0.327 75 S C 0.000 174.600 174.600 0.000 0.000 1.055 75 S CA 0.000 58.200 58.200 0.000 0.000 1.107 75 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 76 N N 1.999 120.700 118.700 0.001 0.000 2.408 76 N HA 0.515 5.257 4.740 0.003 0.000 0.260 76 N C 0.223 175.735 175.510 0.002 0.000 1.242 76 N CA 0.092 53.143 53.050 0.001 0.000 0.959 76 N CB 0.420 38.908 38.487 0.002 0.000 1.201 76 N HN 0.238 nan 8.380 nan 0.000 0.511 77 S N -1.025 114.676 115.700 0.003 0.000 2.596 77 S HA 0.091 4.562 4.470 0.003 0.000 0.260 77 S C 1.096 175.701 174.600 0.007 0.000 1.336 77 S CA -0.138 58.064 58.200 0.004 0.000 0.993 77 S CB 0.379 63.581 63.200 0.003 0.000 0.923 77 S HN 0.798 nan 8.310 nan 0.000 0.567 78 S N -0.323 115.382 115.700 0.009 0.000 2.489 78 S HA 0.131 4.602 4.470 0.003 0.000 0.228 78 S C 0.382 174.994 174.600 0.019 0.000 0.995 78 S CA 0.030 58.238 58.200 0.014 0.000 0.934 78 S CB -0.507 62.702 63.200 0.015 0.000 0.771 78 S HN 0.623 nan 8.310 nan 0.000 0.522 79 V N 1.360 121.285 119.914 0.018 0.000 2.709 79 V HA 0.771 4.892 4.120 0.003 0.000 0.308 79 V C 0.173 176.277 176.094 0.017 0.000 1.062 79 V CA -0.985 61.329 62.300 0.024 0.000 0.901 79 V CB 1.359 33.200 31.823 0.030 0.000 1.003 79 V HN 0.481 nan 8.190 nan 0.000 0.425 80 A N 3.055 125.886 122.820 0.019 0.000 2.371 80 A HA 0.800 5.121 4.320 0.003 0.000 0.257 80 A C 0.694 178.281 177.584 0.005 0.000 1.089 80 A CA 0.323 52.367 52.037 0.011 0.000 0.794 80 A CB 0.484 19.492 19.000 0.014 0.000 1.029 80 A HN 1.534 nan 8.150 nan 0.000 0.488 81 A N 2.835 125.651 122.820 -0.006 0.000 2.448 81 A HA 0.539 4.860 4.320 0.003 0.000 0.239 81 A C -1.584 175.983 177.584 -0.028 0.000 1.080 81 A CA -0.669 51.358 52.037 -0.018 0.000 0.779 81 A CB -0.586 18.399 19.000 -0.024 0.000 1.026 81 A HN 0.757 nan 8.150 nan 0.000 0.499 85 F N 1.344 121.416 119.950 0.203 0.000 2.572 85 F HA 0.418 4.946 4.527 0.003 0.000 0.370 85 F C 1.763 177.731 175.800 0.279 0.000 1.103 85 F CA 2.032 60.159 58.000 0.211 0.000 1.286 85 F CB 0.728 39.815 39.000 0.146 0.000 1.105 85 F HN 1.642 nan 8.300 nan 0.000 0.583 86 G N 1.837 110.896 108.800 0.431 0.000 2.199 86 G HA2 -0.287 3.675 3.960 0.003 0.000 0.254 86 G HA3 -0.287 3.675 3.960 0.003 0.000 0.254 86 G C -0.191 174.735 174.900 0.043 0.000 0.982 86 G CA -0.532 44.699 45.100 0.218 0.000 0.632 86 G HN 0.419 nan 8.290 nan 0.000 0.529 87 F N 2.924 122.965 119.950 0.151 0.000 2.427 87 F HA 0.563 5.091 4.527 0.002 0.000 0.346 87 F C -1.426 174.320 175.800 -0.090 0.000 1.120 87 F CA -2.434 55.572 58.000 0.010 0.000 1.033 87 F CB 1.965 40.968 39.000 0.005 0.000 1.126 87 F HN -0.114 nan 8.300 nan 0.000 0.462 88 P HA 0.444 nan 4.420 nan 0.000 0.278 88 P C -1.320 175.945 177.300 -0.058 0.000 1.238 88 P CA -0.276 62.749 63.100 -0.125 0.000 0.794 88 P CB 1.793 33.325 31.700 -0.280 0.000 0.955 89 A N 3.055 125.865 122.820 -0.016 0.000 2.384 89 A HA 0.679 5.000 4.320 0.003 0.000 0.312 89 A C -0.645 176.935 177.584 -0.006 0.000 1.113 89 A CA -0.963 51.070 52.037 -0.008 0.000 0.779 89 A CB 0.951 19.956 19.000 0.009 0.000 1.307 89 A HN 0.515 nan 8.150 nan 0.000 0.436 90 L N 1.205 122.425 121.223 -0.005 0.000 2.275 90 L HA 0.658 5.000 4.340 0.003 0.000 0.288 90 L C 0.313 177.186 176.870 0.006 0.000 1.046 90 L CA -0.217 54.623 54.840 0.000 0.000 0.805 90 L CB 1.597 43.654 42.059 -0.003 0.000 1.193 90 L HN 0.822 nan 8.230 nan 0.000 0.426 91 A N 3.066 125.892 122.820 0.011 0.000 2.393 91 A HA 0.901 5.223 4.320 0.003 0.000 0.306 91 A C -0.882 176.707 177.584 0.008 0.000 1.050 91 A CA -0.454 51.590 52.037 0.012 0.000 0.724 91 A CB 1.735 20.747 19.000 0.019 0.000 1.248 91 A HN 0.714 nan 8.150 nan 0.000 0.424 92 A N 3.042 125.865 122.820 0.006 0.000 2.355 92 A HA 0.938 5.259 4.320 0.003 0.000 0.324 92 A C -2.734 174.850 177.584 0.001 0.000 1.117 92 A CA -1.801 50.238 52.037 0.003 0.000 0.785 92 A CB 0.788 19.789 19.000 0.002 0.000 1.254 92 A HN 0.634 nan 8.150 nan 0.000 0.453 93 P HA 0.343 nan 4.420 nan 0.000 0.275 93 P C -0.075 177.225 177.300 -0.001 0.000 1.227 93 P CA 0.150 63.246 63.100 -0.006 0.000 0.781 93 P CB 1.339 33.030 31.700 -0.015 0.000 0.906 94 G N 1.475 110.276 108.800 0.003 0.000 2.468 94 G HA2 0.458 4.420 3.960 0.003 0.000 0.315 94 G HA3 0.458 4.420 3.960 0.003 0.000 0.315 94 G C 0.396 175.300 174.900 0.006 0.000 1.203 94 G CA -0.247 44.856 45.100 0.005 0.000 0.962 94 G HN 0.675 nan 8.290 nan 0.000 0.476 95 A N 1.373 124.194 122.820 0.002 0.000 2.745 95 A HA 0.235 4.557 4.320 0.003 0.000 0.296 95 A C 2.025 179.610 177.584 0.002 0.000 1.500 95 A CA 1.793 53.830 52.037 0.001 0.000 0.766 95 A CB -1.296 17.706 19.000 0.003 0.000 1.030 95 A HN 2.931 nan 8.150 nan 0.000 0.489 96 G N -2.957 105.841 108.800 -0.004 0.000 2.179 96 G HA2 -0.065 3.897 3.960 0.003 0.000 0.260 96 G HA3 -0.065 3.897 3.960 0.003 0.000 0.260 96 G C 0.349 175.242 174.900 -0.012 0.000 0.977 96 G CA 0.964 46.057 45.100 -0.012 0.000 0.641 96 G HN 1.924 nan 8.290 nan 0.000 0.533 97 T N 1.360 115.915 114.554 0.003 0.000 2.779 97 T HA 0.634 4.986 4.350 0.003 0.000 0.280 97 T C 0.307 175.005 174.700 -0.003 0.000 0.987 97 T CA -0.463 61.642 62.100 0.008 0.000 0.966 97 T CB 1.726 70.625 68.868 0.052 0.000 0.933 97 T HN 0.313 nan 8.240 nan 0.000 0.442 98 L N 2.642 123.852 121.223 -0.022 0.000 2.312 98 L HA 0.674 5.016 4.340 0.003 0.000 0.281 98 L C 0.851 177.726 176.870 0.008 0.000 1.070 98 L CA -0.613 54.221 54.840 -0.009 0.000 0.805 98 L CB 1.067 43.114 42.059 -0.020 0.000 1.174 98 L HN 0.738 nan 8.230 nan 0.000 0.434 99 G N 4.294 113.108 108.800 0.024 0.000 2.557 99 G HA2 0.682 4.644 3.960 0.003 0.000 0.310 99 G HA3 0.682 4.644 3.960 0.003 0.000 0.310 99 G C -0.852 174.076 174.900 0.047 0.000 1.328 99 G CA -0.362 44.762 45.100 0.040 0.000 0.945 99 G HN 0.610 nan 8.290 nan 0.000 0.494 100 I N -0.200 120.411 120.570 0.069 0.000 3.145 100 I HA 0.927 5.099 4.170 0.003 0.000 0.313 100 I C -0.307 175.862 176.117 0.087 0.000 1.122 100 I CA -1.196 60.147 61.300 0.072 0.000 0.987 100 I CB 2.671 40.723 38.000 0.087 0.000 1.236 100 I HN 0.492 nan 8.210 nan 0.000 0.453 101 S N 1.939 117.678 115.700 0.065 0.000 2.569 101 S HA 0.870 5.341 4.470 0.003 0.000 0.280 101 S C -0.725 173.890 174.600 0.025 0.000 1.111 101 S CA -0.533 57.703 58.200 0.059 0.000 0.887 101 S CB 1.773 64.990 63.200 0.030 0.000 1.095 101 S HN 1.308 nan 8.310 nan 0.000 0.476 102 V N -0.970 118.961 119.914 0.027 0.000 2.789 102 V HA 0.892 5.013 4.120 0.003 0.000 0.311 102 V C 0.062 176.113 176.094 -0.073 0.000 1.073 102 V CA -0.499 61.769 62.300 -0.054 0.000 0.921 102 V CB 1.123 33.027 31.823 0.134 0.000 1.009 102 V HN 0.994 nan 8.190 nan 0.000 0.426 103 S N 2.344 117.926 115.700 -0.197 0.000 2.590 103 S HA 0.776 5.248 4.470 0.003 0.000 0.282 103 S C 1.026 175.615 174.600 -0.018 0.000 1.136 103 S CA 0.164 58.298 58.200 -0.110 0.000 1.030 103 S CB 1.334 64.451 63.200 -0.138 0.000 1.195 103 S HN 1.620 nan 8.310 nan 0.000 0.506 104 G N 0.480 109.292 108.800 0.021 0.000 3.899 104 G HA2 0.314 4.275 3.960 0.003 0.000 0.293 104 G HA3 0.314 4.275 3.960 0.003 0.000 0.293 104 G C -0.372 174.607 174.900 0.132 0.000 1.054 104 G CA -0.266 44.898 45.100 0.108 0.000 0.846 104 G HN 0.568 nan 8.290 nan 0.000 0.525 105 E N 0.458 120.731 120.200 0.122 0.000 2.319 105 E HA 0.543 4.894 4.350 0.003 0.000 0.268 105 E C 0.380 177.134 176.600 0.256 0.000 1.050 105 E CA -0.503 55.970 56.400 0.122 0.000 0.878 105 E CB 1.699 31.424 29.700 0.042 0.000 1.066 105 E HN 0.209 nan 8.360 nan 0.000 0.406 106 A N 1.922 124.844 122.820 0.169 0.000 2.327 106 A HA 0.174 4.496 4.320 0.003 0.000 0.255 106 A C -0.214 177.494 177.584 0.207 0.000 1.099 106 A CA -0.506 51.627 52.037 0.159 0.000 0.801 106 A CB 0.233 19.278 19.000 0.074 0.000 1.062 106 A HN 0.515 nan 8.150 nan 0.000 0.496 107 L N 1.525 122.835 121.223 0.145 0.000 2.499 107 L HA 0.256 4.597 4.340 0.003 0.000 0.273 107 L C 1.077 178.000 176.870 0.089 0.000 1.195 107 L CA 0.827 55.751 54.840 0.141 0.000 0.882 107 L CB 0.182 42.254 42.059 0.022 0.000 1.133 107 L HN 0.826 nan 8.230 nan 0.000 0.483 108 S N 3.981 119.757 115.700 0.126 0.000 2.563 108 S HA 0.262 4.734 4.470 0.003 0.000 0.284 108 S C 1.377 175.990 174.600 0.021 0.000 1.331 108 S CA -0.116 58.141 58.200 0.094 0.000 1.047 108 S CB 0.859 64.165 63.200 0.176 0.000 0.859 108 S HN 0.976 nan 8.310 nan 0.000 0.514 109 A N 3.526 126.354 122.820 0.014 0.000 1.940 109 A HA 0.107 4.429 4.320 0.003 0.000 0.219 109 A C 2.458 180.021 177.584 -0.034 0.000 1.176 109 A CA 1.904 53.933 52.037 -0.014 0.000 0.631 109 A CB -1.692 17.306 19.000 -0.003 0.000 0.814 109 A HN 1.450 nan 8.150 nan 0.000 0.446 110 A N 0.360 123.176 122.820 -0.006 0.000 1.859 110 A HA -0.151 4.170 4.320 0.003 0.000 0.217 110 A C 2.043 179.568 177.584 -0.099 0.000 1.198 110 A CA 1.835 53.863 52.037 -0.015 0.000 0.629 110 A CB -0.584 18.449 19.000 0.056 0.000 0.830 110 A HN 0.439 nan 8.150 nan 0.000 0.446 111 I N -0.164 120.314 120.570 -0.153 0.000 2.252 111 I HA -0.225 3.947 4.170 0.003 0.000 0.245 111 I C 2.966 178.728 176.117 -0.591 0.000 1.102 111 I CA 1.481 62.535 61.300 -0.409 0.000 1.385 111 I CB -1.705 36.023 38.000 -0.454 0.000 1.064 111 I HN 0.374 nan 8.210 nan 0.000 0.414 112 A N 0.792 123.390 122.820 -0.369 0.000 1.940 112 A HA -0.228 4.094 4.320 0.003 0.000 0.219 112 A C 1.949 179.461 177.584 -0.119 0.000 1.176 112 A CA 2.021 53.904 52.037 -0.256 0.000 0.631 112 A CB -0.570 18.363 19.000 -0.111 0.000 0.814 112 A HN 0.374 nan 8.150 nan 0.000 0.446 113 D N -0.221 120.120 120.400 -0.098 0.000 2.149 113 D HA -0.051 4.591 4.640 0.003 0.000 0.201 113 D C 1.816 178.109 176.300 -0.012 0.000 0.972 113 D CA 0.912 54.888 54.000 -0.040 0.000 0.835 113 D CB -0.278 40.501 40.800 -0.036 0.000 0.966 113 D HN 0.532 nan 8.370 nan 0.000 0.476 114 I N 0.300 120.851 120.570 -0.032 0.000 2.252 114 I HA -0.239 3.933 4.170 0.003 0.000 0.245 114 I C 2.009 178.243 176.117 0.195 0.000 1.102 114 I CA 0.596 61.921 61.300 0.042 0.000 1.385 114 I CB -0.095 37.915 38.000 0.017 0.000 1.064 114 I HN -0.114 nan 8.210 nan 0.000 0.414 115 F N 1.103 121.016 119.950 -0.062 0.000 2.171 115 F HA -0.156 4.373 4.527 0.002 0.000 0.300 115 F C 2.629 178.389 175.800 -0.067 0.000 1.090 115 F CA 0.944 58.905 58.000 -0.066 0.000 1.293 115 F CB -1.373 37.590 39.000 -0.062 0.000 1.013 115 F HN 0.031 nan 8.300 nan 0.000 0.486 116 A N -0.253 122.651 122.820 0.140 0.000 2.067 116 A HA 0.071 4.393 4.320 0.003 0.000 0.219 116 A C 2.357 179.944 177.584 0.004 0.000 1.158 116 A CA 1.282 53.347 52.037 0.046 0.000 0.661 116 A CB -1.020 17.992 19.000 0.019 0.000 0.801 116 A HN 0.246 nan 8.150 nan 0.000 0.452 117 A N -0.857 121.969 122.820 0.010 0.000 2.119 117 A HA 0.219 4.541 4.320 0.003 0.000 0.217 117 A C 1.123 178.674 177.584 -0.055 0.000 1.153 117 A CA 0.297 52.319 52.037 -0.024 0.000 0.692 117 A CB -0.321 18.670 19.000 -0.014 0.000 0.799 117 A HN 0.413 nan 8.150 nan 0.000 0.458 118 L N 0.843 122.037 121.223 -0.049 0.000 2.387 118 L HA 0.225 4.566 4.340 0.003 0.000 0.267 118 L C -0.227 176.570 176.870 -0.120 0.000 1.197 118 L CA -0.146 54.639 54.840 -0.092 0.000 1.070 118 L CB -0.015 41.983 42.059 -0.101 0.000 1.349 118 L HN 0.163 nan 8.230 nan 0.000 0.422 125 S N 0.045 115.891 115.700 0.244 0.000 2.588 125 S HA 0.922 5.394 4.470 0.003 0.000 0.275 125 S C -0.411 174.260 174.600 0.119 0.000 1.130 125 S CA -0.520 57.752 58.200 0.119 0.000 0.855 125 S CB 2.194 65.379 63.200 -0.024 0.000 1.116 125 S HN 0.384 nan 8.310 nan 0.000 0.472 126 A N 0.748 123.555 122.820 -0.023 0.000 2.388 126 A HA 0.620 4.941 4.320 0.003 0.000 0.257 126 A C -1.046 176.426 177.584 -0.186 0.000 1.095 126 A CA -0.398 51.584 52.037 -0.090 0.000 0.791 126 A CB -0.225 18.581 19.000 -0.322 0.000 1.029 126 A HN 0.716 nan 8.150 nan 0.000 0.489 127 W N 0.236 121.367 121.300 -0.283 0.000 2.736 127 W HA 0.648 5.310 4.660 0.003 0.000 0.355 127 W C 0.391 176.735 176.519 -0.292 0.000 1.102 127 W CA 0.136 57.328 57.345 -0.254 0.000 1.164 127 W CB 2.234 31.584 29.460 -0.183 0.000 1.422 127 W HN 1.013 nan 8.180 nan 0.000 0.572 128 G N 0.729 109.509 108.800 -0.033 0.000 2.690 128 G HA2 0.738 4.700 3.960 0.003 0.000 0.293 128 G HA3 0.738 4.700 3.960 0.003 0.000 0.293 128 G C -2.125 172.740 174.900 -0.059 0.000 1.399 128 G CA -0.894 44.140 45.100 -0.111 0.000 0.890 128 G HN 0.357 nan 8.290 nan 0.000 0.485 129 I N 1.467 121.993 120.570 -0.073 0.000 2.389 129 I HA 0.478 4.650 4.170 0.003 0.000 0.288 129 I C 0.744 176.813 176.117 -0.081 0.000 0.999 129 I CA -0.846 60.419 61.300 -0.058 0.000 1.129 129 I CB 1.936 39.918 38.000 -0.030 0.000 1.288 129 I HN 0.629 nan 8.210 nan 0.000 0.444 130 A N 6.760 129.513 122.820 -0.111 0.000 2.477 130 A HA 0.387 4.708 4.320 0.003 0.000 0.246 130 A C 0.729 178.232 177.584 -0.134 0.000 1.078 130 A CA 0.193 52.157 52.037 -0.122 0.000 0.770 130 A CB 0.343 19.202 19.000 -0.236 0.000 1.011 130 A HN 0.886 nan 8.150 nan 0.000 0.494 131 L N 0.865 121.984 121.223 -0.172 0.000 2.445 131 L HA 0.249 4.590 4.340 0.003 0.000 0.207 131 L C -0.484 175.919 176.870 -0.778 0.000 1.053 131 L CA 0.451 54.995 54.840 -0.493 0.000 0.841 131 L CB -0.022 41.709 42.059 -0.545 0.000 1.074 131 L HN 0.732 nan 8.230 nan 0.000 0.479 132 Y N -0.468 119.882 120.300 0.083 0.000 2.504 132 Y HA 0.629 5.180 4.550 0.002 0.000 0.344 132 Y C 0.368 176.350 175.900 0.137 0.000 1.023 132 Y CA -1.169 56.983 58.100 0.087 0.000 1.020 132 Y CB 1.492 39.983 38.460 0.053 0.000 1.282 132 Y HN -0.148 nan 8.280 nan 0.000 0.454 133 G N 2.172 111.124 108.800 0.253 0.000 2.412 133 G HA2 0.692 4.654 3.960 0.003 0.000 0.318 133 G HA3 0.692 4.654 3.960 0.003 0.000 0.318 133 G C -1.089 173.817 174.900 0.011 0.000 1.146 133 G CA -0.675 44.464 45.100 0.065 0.000 0.882 133 G HN 0.550 nan 8.290 nan 0.000 0.501 134 I N 0.824 121.330 120.570 -0.106 0.000 2.406 134 I HA 0.317 4.489 4.170 0.003 0.000 0.290 134 I C -0.590 175.489 176.117 -0.063 0.000 0.999 134 I CA -0.510 60.758 61.300 -0.053 0.000 1.124 134 I CB 2.136 40.108 38.000 -0.047 0.000 1.289 134 I HN 0.096 nan 8.210 nan 0.000 0.441 135 L N 8.421 129.628 121.223 -0.027 0.000 2.337 135 L HA 0.357 4.699 4.340 0.003 0.000 0.269 135 L C -1.517 175.346 176.870 -0.012 0.000 1.018 135 L CA -1.338 53.490 54.840 -0.020 0.000 0.876 135 L CB 1.364 43.419 42.059 -0.006 0.000 1.236 135 L HN 0.381 nan 8.230 nan 0.000 0.436 136 P HA -0.139 nan 4.420 nan 0.000 0.218 136 P C 1.219 178.517 177.300 -0.004 0.000 1.148 136 P CA 1.126 64.222 63.100 -0.008 0.000 0.822 136 P CB 0.469 32.164 31.700 -0.008 0.000 0.784 137 S N -0.396 115.302 115.700 -0.003 0.000 2.428 137 S HA -0.063 4.408 4.470 0.003 0.000 0.230 137 S C 1.814 176.415 174.600 0.001 0.000 1.014 137 S CA 0.860 59.060 58.200 -0.000 0.000 0.957 137 S CB -0.415 62.785 63.200 0.000 0.000 0.784 137 S HN 0.223 nan 8.310 nan 0.000 0.499 138 E N 1.239 121.440 120.200 0.001 0.000 2.086 138 E HA 0.098 4.449 4.350 0.003 0.000 0.190 138 E C 1.993 178.594 176.600 0.003 0.000 0.975 138 E CA 0.463 56.865 56.400 0.004 0.000 0.813 138 E CB -0.269 29.434 29.700 0.006 0.000 0.768 138 E HN 0.476 nan 8.360 nan 0.000 0.457 139 I N 1.356 121.927 120.570 0.001 0.000 2.264 139 I HA -0.252 3.919 4.170 0.003 0.000 0.248 139 I C 2.348 178.466 176.117 0.001 0.000 1.111 139 I CA 0.993 62.293 61.300 0.001 0.000 1.382 139 I CB -0.311 37.689 38.000 -0.000 0.000 1.060 139 I HN -0.016 nan 8.210 nan 0.000 0.418 140 A N 0.691 123.512 122.820 0.001 0.000 2.070 140 A HA -0.205 4.117 4.320 0.003 0.000 0.220 140 A C 2.240 179.825 177.584 0.002 0.000 1.159 140 A CA 1.360 53.398 52.037 0.001 0.000 0.656 140 A CB -0.388 18.613 19.000 0.001 0.000 0.800 140 A HN 0.362 nan 8.150 nan 0.000 0.453 141 K N -0.390 120.011 120.400 0.002 0.000 2.057 141 K HA -0.125 4.197 4.320 0.003 0.000 0.207 141 K C 0.752 177.354 176.600 0.002 0.000 1.049 141 K CA 1.457 57.746 56.287 0.002 0.000 0.931 141 K CB -0.109 32.393 32.500 0.003 0.000 0.714 141 K HN 0.367 nan 8.250 nan 0.000 0.440 142 D N 0.052 120.453 120.400 0.002 0.000 2.360 142 D HA -0.031 4.611 4.640 0.003 0.000 0.210 142 D C -0.198 176.102 176.300 0.001 0.000 1.047 142 D CA 0.688 54.688 54.000 0.001 0.000 0.854 142 D CB 0.402 41.202 40.800 0.001 0.000 0.936 142 D HN 0.057 nan 8.370 nan 0.000 0.514 143 D N 0.242 120.643 120.400 0.001 0.000 2.656 143 D HA 0.110 4.751 4.640 0.003 0.000 0.303 143 D C -1.671 174.630 176.300 0.001 0.000 1.199 143 D CA -1.581 52.420 54.000 0.001 0.000 0.797 143 D CB 1.124 41.924 40.800 0.001 0.000 1.170 143 D HN -0.118 nan 8.370 nan 0.000 0.509 144 P HA -0.103 nan 4.420 nan 0.000 0.222 144 P C -0.180 177.120 177.300 0.001 0.000 1.147 144 P CA 0.617 63.718 63.100 0.001 0.000 0.790 144 P CB 0.516 32.217 31.700 0.001 0.000 0.780 149 K N 1.285 121.693 120.400 0.013 0.000 2.221 149 K HA 0.623 4.945 4.320 0.003 0.000 0.243 149 K C -0.712 175.902 176.600 0.022 0.000 0.968 149 K CA -0.669 55.631 56.287 0.022 0.000 0.846 149 K CB 1.510 34.026 32.500 0.028 0.000 1.141 149 K HN 0.600 nan 8.250 nan 0.000 0.434 150 I N 1.866 122.452 120.570 0.028 0.000 2.304 150 I HA 0.163 4.335 4.170 0.003 0.000 0.291 150 I C -0.447 175.694 176.117 0.040 0.000 1.018 150 I CA -0.813 60.501 61.300 0.023 0.000 1.260 150 I CB 1.261 39.274 38.000 0.022 0.000 1.390 150 I HN -0.015 nan 8.210 nan 0.000 0.475 151 V N 5.348 125.285 119.914 0.038 0.000 2.448 151 V HA 0.504 4.626 4.120 0.003 0.000 0.295 151 V C -0.060 176.077 176.094 0.071 0.000 1.025 151 V CA -0.396 61.940 62.300 0.061 0.000 0.859 151 V CB 1.890 33.753 31.823 0.067 0.000 0.988 151 V HN 0.715 nan 8.190 nan 0.000 0.431 152 T N 3.025 117.638 114.554 0.097 0.000 2.861 152 T HA 0.608 4.960 4.350 0.003 0.000 0.287 152 T C -0.410 174.402 174.700 0.188 0.000 1.003 152 T CA -0.516 61.674 62.100 0.149 0.000 0.977 152 T CB 1.771 70.747 68.868 0.180 0.000 0.996 152 T HN 0.613 nan 8.240 nan 0.000 0.448 153 S N 2.091 117.962 115.700 0.286 0.000 2.568 153 S HA 0.850 5.321 4.470 0.003 0.000 0.293 153 S C -1.028 173.881 174.600 0.515 0.000 1.089 153 S CA -0.798 57.624 58.200 0.369 0.000 0.945 153 S CB 1.065 64.517 63.200 0.420 0.000 1.077 153 S HN 0.515 nan 8.310 nan 0.000 0.485 154 L N 1.532 122.961 121.223 0.343 0.000 2.465 154 L HA 0.518 4.859 4.340 0.003 0.000 0.257 154 L C -2.823 173.853 176.870 -0.323 0.000 0.988 154 L CA -2.581 52.275 54.840 0.027 0.000 0.827 154 L CB 2.457 44.629 42.059 0.188 0.000 1.397 154 L HN 0.361 nan 8.230 nan 0.000 0.410 155 P HA 0.056 nan 4.420 nan 0.000 0.268 155 P C 0.038 177.233 177.300 -0.175 0.000 1.205 155 P CA -0.008 62.800 63.100 -0.487 0.000 0.771 155 P CB 0.996 32.438 31.700 -0.429 0.000 0.858 156 A N 3.815 126.589 122.820 -0.077 0.000 2.019 156 A HA -0.216 4.105 4.320 0.003 0.000 0.219 156 A C 1.887 179.434 177.584 -0.062 0.000 1.164 156 A CA 1.837 53.860 52.037 -0.023 0.000 0.644 156 A CB -1.118 17.892 19.000 0.015 0.000 0.805 156 A HN 0.704 nan 8.150 nan 0.000 0.449 157 E N -0.644 119.515 120.200 -0.067 0.000 2.265 157 E HA -0.142 4.210 4.350 0.003 0.000 0.196 157 E C 1.464 178.027 176.600 -0.062 0.000 0.996 157 E CA 1.671 58.036 56.400 -0.058 0.000 0.832 157 E CB -0.860 28.809 29.700 -0.050 0.000 0.756 157 E HN 0.387 nan 8.360 nan 0.000 0.491 158 T N 0.284 114.795 114.554 -0.072 0.000 2.867 158 T HA -0.088 4.263 4.350 0.003 0.000 0.268 158 T C 1.753 176.402 174.700 -0.085 0.000 1.057 158 T CA 1.496 63.575 62.100 -0.035 0.000 1.136 158 T CB 0.049 68.925 68.868 0.013 0.000 0.874 158 T HN 0.365 nan 8.240 nan 0.000 0.466 159 V N -2.136 117.674 119.914 -0.172 0.000 3.643 159 V HA 0.468 4.590 4.120 0.003 0.000 0.280 159 V C 0.516 176.503 176.094 -0.178 0.000 1.351 159 V CA 0.006 62.148 62.300 -0.264 0.000 1.073 159 V CB 0.359 31.847 31.823 -0.559 0.000 0.863 159 V HN 0.266 nan 8.190 nan 0.000 0.436 160 T N 0.039 114.525 114.554 -0.114 0.000 2.885 160 T HA 0.404 4.755 4.350 0.003 0.000 0.322 160 T C -0.458 174.210 174.700 -0.052 0.000 1.387 160 T CA -0.063 61.991 62.100 -0.076 0.000 1.041 160 T CB 1.850 70.682 68.868 -0.060 0.000 1.287 160 T HN 0.280 nan 8.240 nan 0.000 0.491 161 N N 0.896 119.572 118.700 -0.041 0.000 2.236 161 N HA 0.239 4.980 4.740 0.003 0.000 0.196 161 N C 0.005 175.501 175.510 -0.023 0.000 1.114 161 N CA -0.193 52.839 53.050 -0.030 0.000 0.859 161 N CB 0.667 39.138 38.487 -0.028 0.000 0.982 161 N HN 0.278 nan 8.380 nan 0.000 0.493 162 V N 1.695 121.596 119.914 -0.022 0.000 2.740 162 V HA -0.037 4.085 4.120 0.003 0.000 0.303 162 V C 0.603 176.689 176.094 -0.012 0.000 1.054 162 V CA -0.108 62.184 62.300 -0.015 0.000 1.106 162 V CB 1.254 33.069 31.823 -0.012 0.000 0.957 162 V HN 0.286 nan 8.190 nan 0.000 0.486 163 Q N 3.559 123.354 119.800 -0.008 0.000 2.472 163 Q HA 0.196 4.537 4.340 0.003 0.000 0.227 163 Q C 0.807 176.805 176.000 -0.004 0.000 1.156 163 Q CA -0.297 55.503 55.803 -0.005 0.000 0.924 163 Q CB 1.022 29.758 28.738 -0.004 0.000 1.354 163 Q HN 0.816 nan 8.270 nan 0.000 0.525 164 V N 0.758 120.669 119.914 -0.004 0.000 2.759 164 V HA -0.180 3.941 4.120 0.003 0.000 0.256 164 V C 1.740 177.833 176.094 -0.003 0.000 1.080 164 V CA 1.863 64.161 62.300 -0.004 0.000 1.101 164 V CB -0.777 31.042 31.823 -0.007 0.000 0.698 164 V HN 0.753 nan 8.190 nan 0.000 0.477 165 S N 1.792 117.493 115.700 0.001 0.000 2.474 165 S HA -0.143 4.328 4.470 0.003 0.000 0.235 165 S C 1.745 176.347 174.600 0.003 0.000 0.997 165 S CA 1.368 59.570 58.200 0.003 0.000 0.949 165 S CB -1.074 62.131 63.200 0.008 0.000 0.766 165 S HN 0.910 nan 8.310 nan 0.000 0.517 166 T N -0.376 114.180 114.554 0.002 0.000 3.122 166 T HA 0.441 4.792 4.350 0.003 0.000 0.250 166 T C 0.439 175.140 174.700 0.002 0.000 1.067 166 T CA -0.552 61.550 62.100 0.003 0.000 0.966 166 T CB -0.490 68.380 68.868 0.003 0.000 1.002 166 T HN 0.290 nan 8.240 nan 0.000 0.542 167 L N 1.694 122.918 121.223 0.001 0.000 2.464 167 L HA 0.356 4.697 4.340 0.003 0.000 0.264 167 L C -1.925 174.947 176.870 0.003 0.000 1.199 167 L CA -2.224 52.617 54.840 0.001 0.000 0.818 167 L CB -0.073 41.986 42.059 -0.000 0.000 1.102 167 L HN 0.001 nan 8.230 nan 0.000 0.473 168 P HA -0.052 nan 4.420 nan 0.000 0.267 168 P C 0.509 177.812 177.300 0.005 0.000 1.200 168 P CA -0.395 62.708 63.100 0.005 0.000 0.772 168 P CB 0.446 32.150 31.700 0.006 0.000 0.855 169 L N 2.369 123.596 121.223 0.006 0.000 2.127 169 L HA -0.163 4.179 4.340 0.003 0.000 0.211 169 L C 1.626 178.500 176.870 0.008 0.000 1.089 169 L CA 1.942 56.786 54.840 0.007 0.000 0.757 169 L CB -1.419 40.645 42.059 0.008 0.000 0.899 169 L HN 0.519 nan 8.230 nan 0.000 0.434 170 D N -1.338 119.067 120.400 0.008 0.000 2.328 170 D HA -0.092 4.550 4.640 0.003 0.000 0.221 170 D C 0.851 177.156 176.300 0.010 0.000 1.072 170 D CA -0.154 53.852 54.000 0.009 0.000 0.850 170 D CB -0.074 40.732 40.800 0.009 0.000 0.922 170 D HN 0.377 nan 8.370 nan 0.000 0.516 171 Q N 0.113 119.918 119.800 0.008 0.000 2.279 171 Q HA 0.459 4.801 4.340 0.003 0.000 0.256 171 Q C 0.343 176.348 176.000 0.009 0.000 0.937 171 Q CA -0.455 55.353 55.803 0.009 0.000 0.933 171 Q CB 1.574 30.316 28.738 0.007 0.000 1.189 171 Q HN 0.096 nan 8.270 nan 0.000 0.417 172 A N 3.355 126.183 122.820 0.013 0.000 2.195 172 A HA 0.155 4.477 4.320 0.003 0.000 0.210 172 A C 0.382 177.976 177.584 0.016 0.000 1.165 172 A CA 0.948 52.995 52.037 0.017 0.000 0.806 172 A CB 0.216 19.230 19.000 0.023 0.000 0.847 172 A HN 0.774 nan 8.150 nan 0.000 0.482 173 T N -4.295 110.268 114.554 0.014 0.000 2.883 173 T HA 0.605 4.957 4.350 0.003 0.000 0.296 173 T C -1.063 173.643 174.700 0.010 0.000 1.117 173 T CA -0.597 61.512 62.100 0.015 0.000 1.006 173 T CB 1.581 70.463 68.868 0.023 0.000 1.191 173 T HN 0.556 nan 8.240 nan 0.000 0.508 174 V N 0.712 120.633 119.914 0.011 0.000 2.760 174 V HA 0.630 4.752 4.120 0.003 0.000 0.309 174 V C -0.229 175.870 176.094 0.008 0.000 1.077 174 V CA -0.543 61.761 62.300 0.006 0.000 0.910 174 V CB 2.283 34.107 31.823 0.001 0.000 1.008 174 V HN 1.188 nan 8.190 nan 0.000 0.424 175 S N 4.362 120.064 115.700 0.003 0.000 2.549 175 S HA 0.494 4.966 4.470 0.003 0.000 0.283 175 S C -0.244 174.346 174.600 -0.017 0.000 1.320 175 S CA 0.035 58.234 58.200 -0.001 0.000 1.058 175 S CB 1.010 64.209 63.200 -0.003 0.000 0.882 175 S HN 1.199 nan 8.310 nan 0.000 0.498 176 V N 0.701 120.599 119.914 -0.026 0.000 3.001 176 V HA 0.733 4.855 4.120 0.003 0.000 0.314 176 V C 0.737 176.787 176.094 -0.073 0.000 1.099 176 V CA -0.524 61.736 62.300 -0.066 0.000 0.989 176 V CB 1.449 33.215 31.823 -0.095 0.000 1.040 176 V HN 0.866 nan 8.190 nan 0.000 0.434 177 T N -1.772 112.719 114.554 -0.106 0.000 3.060 177 T HA 0.335 4.687 4.350 0.003 0.000 0.249 177 T C 0.349 174.961 174.700 -0.147 0.000 1.079 177 T CA 0.600 62.638 62.100 -0.104 0.000 1.013 177 T CB -0.341 68.470 68.868 -0.094 0.000 0.975 177 T HN 1.095 nan 8.240 nan 0.000 0.518 178 K N -0.369 119.911 120.400 -0.200 0.000 2.625 178 K HA 0.642 4.964 4.320 0.003 0.000 0.284 178 K C -1.855 174.564 176.600 -0.302 0.000 0.984 178 K CA -1.174 54.954 56.287 -0.265 0.000 0.865 178 K CB 1.667 33.944 32.500 -0.372 0.000 1.468 178 K HN 0.000 nan 8.250 nan 0.000 0.407 179 R N 0.593 120.942 120.500 -0.251 0.000 2.771 179 R HA 0.535 4.877 4.340 0.003 0.000 0.274 179 R C -1.271 174.983 176.300 -0.076 0.000 0.987 179 R CA -1.110 54.910 56.100 -0.133 0.000 0.908 179 R CB 2.630 32.963 30.300 0.055 0.000 1.213 179 R HN 0.350 nan 8.270 nan 0.000 0.468 180 V N 1.430 121.436 119.914 0.153 0.000 2.370 180 V HA 0.520 4.642 4.120 0.003 0.000 0.283 180 V C -0.060 176.153 176.094 0.198 0.000 1.023 180 V CA -0.099 62.302 62.300 0.169 0.000 0.857 180 V CB 1.487 33.496 31.823 0.310 0.000 0.985 180 V HN 0.820 nan 8.190 nan 0.000 0.443 181 T N 2.777 117.411 114.554 0.134 0.000 2.739 181 T HA 0.336 4.688 4.350 0.003 0.000 0.303 181 T C -1.893 172.882 174.700 0.125 0.000 1.389 181 T CA -0.660 61.524 62.100 0.139 0.000 1.001 181 T CB 1.798 70.772 68.868 0.177 0.000 1.436 181 T HN 0.836 nan 8.240 nan 0.000 0.500 182 D N 1.073 121.543 120.400 0.117 0.000 2.253 182 D HA 0.521 5.162 4.640 0.003 0.000 0.249 182 D C -0.005 176.375 176.300 0.134 0.000 1.049 182 D CA -0.463 53.605 54.000 0.114 0.000 0.929 182 D CB 1.420 42.269 40.800 0.081 0.000 1.176 182 D HN 0.549 nan 8.370 nan 0.000 0.437 183 V N -1.635 118.361 119.914 0.136 0.000 3.007 183 V HA 0.692 4.814 4.120 0.003 0.000 0.311 183 V C -0.765 175.423 176.094 0.155 0.000 1.120 183 V CA -0.971 61.409 62.300 0.134 0.000 0.980 183 V CB 1.750 33.620 31.823 0.079 0.000 1.033 183 V HN 0.433 nan 8.190 nan 0.000 0.429 184 V N 3.873 123.864 119.914 0.127 0.000 2.448 184 V HA 0.726 4.848 4.120 0.003 0.000 0.295 184 V C -0.196 175.967 176.094 0.116 0.000 1.025 184 V CA -0.392 61.986 62.300 0.130 0.000 0.859 184 V CB 1.624 33.494 31.823 0.079 0.000 0.988 184 V HN 1.189 nan 8.190 nan 0.000 0.431 185 K N 2.353 122.847 120.400 0.157 0.000 2.527 185 K HA 0.548 4.870 4.320 0.003 0.000 0.260 185 K C -0.884 175.785 176.600 0.115 0.000 0.937 185 K CA -0.821 55.516 56.287 0.084 0.000 0.826 185 K CB 2.070 34.569 32.500 -0.000 0.000 1.359 185 K HN 0.400 nan 8.250 nan 0.000 0.434 186 D N 1.585 122.024 120.400 0.064 0.000 2.837 186 D HA -0.161 4.481 4.640 0.003 0.000 0.230 186 D C -0.696 175.645 176.300 0.067 0.000 1.152 186 D CA 1.929 55.966 54.000 0.063 0.000 0.736 186 D CB -1.699 39.147 40.800 0.076 0.000 1.084 186 D HN 0.970 nan 8.370 nan 0.000 0.429 187 T N -1.719 112.869 114.554 0.057 0.000 3.996 187 T HA -0.313 4.039 4.350 0.003 0.000 0.348 187 T C 0.424 175.145 174.700 0.034 0.000 0.757 187 T CA 1.657 63.781 62.100 0.040 0.000 1.898 187 T CB -1.100 67.784 68.868 0.027 0.000 1.861 187 T HN 0.742 nan 8.240 nan 0.000 0.821 188 R N -0.050 120.481 120.500 0.053 0.000 2.740 188 R HA 0.521 4.862 4.340 0.003 0.000 0.273 188 R C -1.113 175.143 176.300 -0.075 0.000 0.998 188 R CA -0.845 55.237 56.100 -0.030 0.000 0.900 188 R CB 1.527 31.797 30.300 -0.050 0.000 1.223 188 R HN 0.307 nan 8.270 nan 0.000 0.466 189 Q N 2.824 122.519 119.800 -0.175 0.000 2.230 189 Q HA 0.307 4.649 4.340 0.003 0.000 0.253 189 Q C -1.192 174.599 176.000 -0.347 0.000 0.919 189 Q CA -0.486 55.244 55.803 -0.122 0.000 0.908 189 Q CB 0.975 29.684 28.738 -0.049 0.000 1.245 189 Q HN 0.647 nan 8.270 nan 0.000 0.437 190 H N 2.575 121.675 119.070 0.049 0.000 2.946 190 H HA 0.411 4.969 4.556 0.003 0.000 0.365 190 H C -0.712 174.664 175.328 0.079 0.000 1.197 190 H CA -0.873 55.213 56.048 0.064 0.000 1.131 190 H CB 1.462 31.247 29.762 0.037 0.000 1.849 190 H HN 0.515 nan 8.280 nan 0.000 0.555 191 I N 1.488 122.209 120.570 0.251 0.000 2.336 191 I HA 0.464 4.636 4.170 0.003 0.000 0.292 191 I C 0.425 176.640 176.117 0.162 0.000 0.991 191 I CA -0.263 61.168 61.300 0.218 0.000 1.227 191 I CB 0.790 38.980 38.000 0.316 0.000 1.366 191 I HN 0.605 nan 8.210 nan 0.000 0.466 192 A N 5.898 128.778 122.820 0.101 0.000 2.527 192 A HA 0.740 5.062 4.320 0.003 0.000 0.293 192 A C -1.201 176.374 177.584 -0.017 0.000 1.117 192 A CA -0.618 51.428 52.037 0.016 0.000 0.723 192 A CB 2.037 21.018 19.000 -0.031 0.000 1.313 192 A HN 0.422 nan 8.150 nan 0.000 0.411 193 V N 1.249 121.111 119.914 -0.087 0.000 2.427 193 V HA 0.673 4.795 4.120 0.003 0.000 0.286 193 V C -0.872 175.079 176.094 -0.238 0.000 1.034 193 V CA -0.188 61.971 62.300 -0.234 0.000 0.893 193 V CB 1.201 32.727 31.823 -0.495 0.000 0.982 193 V HN 0.776 nan 8.190 nan 0.000 0.452 194 V N 6.055 125.811 119.914 -0.263 0.000 2.823 194 V HA 1.035 5.157 4.120 0.003 0.000 0.312 194 V C 0.152 176.090 176.094 -0.261 0.000 1.072 194 V CA 0.202 62.325 62.300 -0.294 0.000 0.937 194 V CB 1.534 33.094 31.823 -0.438 0.000 1.013 194 V HN 1.338 nan 8.190 nan 0.000 0.430 195 A N 1.856 124.548 122.820 -0.214 0.000 2.540 195 A HA 0.867 5.189 4.320 0.003 0.000 0.291 195 A C 0.395 177.928 177.584 -0.085 0.000 1.083 195 A CA 0.222 52.168 52.037 -0.151 0.000 0.650 195 A CB 1.070 19.973 19.000 -0.161 0.000 1.292 195 A HN 2.043 nan 8.150 nan 0.000 0.435 196 G N -2.076 106.691 108.800 -0.056 0.000 2.421 196 G HA2 0.355 4.316 3.960 0.003 0.000 0.188 196 G HA3 0.355 4.316 3.960 0.003 0.000 0.188 196 G C 0.346 175.256 174.900 0.018 0.000 1.001 196 G CA 0.671 45.762 45.100 -0.015 0.000 0.693 196 G HN 2.376 nan 8.290 nan 0.000 0.479 197 V N -1.382 118.552 119.914 0.032 0.000 3.114 197 V HA 0.916 5.038 4.120 0.003 0.000 0.308 197 V C -1.727 174.403 176.094 0.059 0.000 1.168 197 V CA -1.799 60.546 62.300 0.074 0.000 1.015 197 V CB 0.467 32.361 31.823 0.118 0.000 1.050 197 V HN 0.144 nan 8.190 nan 0.000 0.433 201 V N -1.861 118.090 119.914 0.061 0.000 3.114 201 V HA 0.810 4.931 4.120 0.003 0.000 0.308 201 V C -3.266 172.850 176.094 0.036 0.000 1.168 201 V CA -2.781 59.563 62.300 0.073 0.000 1.015 201 V CB 1.256 33.158 31.823 0.130 0.000 1.050 201 V HN 0.617 nan 8.190 nan 0.000 0.433 202 P HA 0.264 nan 4.420 nan 0.000 0.267 202 P C -0.895 176.376 177.300 -0.048 0.000 1.200 202 P CA 0.197 63.301 63.100 0.005 0.000 0.772 202 P CB 0.884 32.607 31.700 0.038 0.000 0.855 203 V N 4.412 124.306 119.914 -0.034 0.000 2.588 203 V HA 0.675 4.797 4.120 0.003 0.000 0.304 203 V C -0.534 175.531 176.094 -0.049 0.000 1.042 203 V CA -0.584 61.682 62.300 -0.056 0.000 0.877 203 V CB 1.758 33.563 31.823 -0.030 0.000 0.996 203 V HN 0.434 nan 8.190 nan 0.000 0.425 204 V N 3.595 123.461 119.914 -0.079 0.000 3.181 204 V HA 0.757 4.878 4.120 0.003 0.000 0.308 204 V C -1.032 175.011 176.094 -0.085 0.000 1.214 204 V CA -1.091 61.181 62.300 -0.046 0.000 1.053 204 V CB 2.482 34.309 31.823 0.006 0.000 1.069 204 V HN 0.763 nan 8.190 nan 0.000 0.441 205 N N 1.538 120.203 118.700 -0.058 0.000 2.408 205 N HA 0.741 5.483 4.740 0.003 0.000 0.280 205 N C -0.146 175.308 175.510 -0.094 0.000 1.002 205 N CA 0.123 53.119 53.050 -0.090 0.000 0.907 205 N CB 1.767 40.234 38.487 -0.035 0.000 1.161 205 N HN 1.222 nan 8.380 nan 0.000 0.488 206 A N 2.437 125.122 122.820 -0.226 0.000 2.363 206 A HA 0.353 4.675 4.320 0.003 0.000 0.270 206 A C 0.176 177.795 177.584 0.059 0.000 1.121 206 A CA -0.274 51.674 52.037 -0.149 0.000 0.800 206 A CB 0.353 19.058 19.000 -0.492 0.000 1.052 206 A HN 0.557 nan 8.150 nan 0.000 0.493 207 K N 3.173 123.689 120.400 0.194 0.000 2.123 207 K HA 0.499 4.821 4.320 0.003 0.000 0.259 207 K C -2.658 174.133 176.600 0.318 0.000 0.960 207 K CA -1.897 54.523 56.287 0.222 0.000 0.872 207 K CB 1.389 33.980 32.500 0.151 0.000 1.079 207 K HN 0.506 nan 8.250 nan 0.000 0.440 208 P HA -0.003 nan 4.420 nan 0.000 0.272 208 P C -0.466 176.840 177.300 0.009 0.000 1.230 208 P CA -0.119 63.054 63.100 0.122 0.000 0.788 208 P CB 0.920 32.703 31.700 0.138 0.000 0.949 209 T N -1.901 112.591 114.554 -0.104 0.000 2.645 209 T HA 0.420 4.772 4.350 0.003 0.000 0.273 209 T C 1.069 175.722 174.700 -0.080 0.000 0.960 209 T CA -0.845 61.213 62.100 -0.070 0.000 1.051 209 T CB 1.096 69.927 68.868 -0.062 0.000 1.366 209 T HN 0.228 nan 8.240 nan 0.000 0.536 210 R N -0.085 120.379 120.500 -0.060 0.000 2.299 210 R HA 0.190 4.531 4.340 0.003 0.000 0.197 210 R C 0.050 176.314 176.300 -0.060 0.000 0.971 210 R CA 0.344 56.413 56.100 -0.051 0.000 1.030 210 R CB -0.073 30.206 30.300 -0.036 0.000 0.932 210 R HN 0.531 nan 8.270 nan 0.000 0.477 211 T N 2.769 117.273 114.554 -0.082 0.000 2.758 211 T HA 0.272 4.623 4.350 0.003 0.000 0.285 211 T C -2.493 172.130 174.700 -0.128 0.000 0.981 211 T CA -1.707 60.344 62.100 -0.081 0.000 0.965 211 T CB 1.933 70.765 68.868 -0.060 0.000 0.927 211 T HN -0.153 nan 8.240 nan 0.000 0.448 212 P HA 0.208 nan 4.420 nan 0.000 0.262 212 P C 1.102 178.331 177.300 -0.117 0.000 1.182 212 P CA 0.854 63.893 63.100 -0.102 0.000 0.761 212 P CB 0.288 31.962 31.700 -0.044 0.000 0.795 213 G N 1.281 109.979 108.800 -0.171 0.000 2.184 213 G HA2 -0.209 3.752 3.960 0.003 0.000 0.264 213 G HA3 -0.209 3.752 3.960 0.003 0.000 0.264 213 G C 0.007 174.817 174.900 -0.150 0.000 0.975 213 G CA -0.025 45.033 45.100 -0.070 0.000 0.642 213 G HN 0.540 nan 8.290 nan 0.000 0.536 214 V N 0.897 120.588 119.914 -0.372 0.000 2.417 214 V HA 0.787 4.909 4.120 0.003 0.000 0.291 214 V C -0.227 175.607 176.094 -0.433 0.000 1.024 214 V CA -0.739 61.444 62.300 -0.195 0.000 0.861 214 V CB 1.306 33.080 31.823 -0.082 0.000 0.985 214 V HN 0.217 nan 8.190 nan 0.000 0.436 215 F N 2.599 122.662 119.950 0.188 0.000 2.561 215 F HA 0.560 5.088 4.527 0.002 0.000 0.321 215 F C 0.129 176.026 175.800 0.161 0.000 1.065 215 F CA -0.660 57.455 58.000 0.191 0.000 0.934 215 F CB 1.567 40.732 39.000 0.274 0.000 1.215 215 F HN 0.461 nan 8.300 nan 0.000 0.471 216 H N 1.224 120.420 119.070 0.210 0.000 2.489 216 H HA 0.814 5.372 4.556 0.003 0.000 0.343 216 H C -1.585 173.801 175.328 0.097 0.000 1.086 216 H CA -0.510 55.611 56.048 0.121 0.000 1.198 216 H CB 1.608 31.411 29.762 0.067 0.000 1.490 216 H HN 0.833 nan 8.280 nan 0.000 0.504 217 A N 3.317 125.953 122.820 -0.307 0.000 2.423 217 A HA 0.564 4.886 4.320 0.003 0.000 0.304 217 A C -1.006 176.478 177.584 -0.167 0.000 1.104 217 A CA -0.660 51.318 52.037 -0.098 0.000 0.757 217 A CB 1.915 20.921 19.000 0.010 0.000 1.313 217 A HN 0.560 nan 8.150 nan 0.000 0.423 218 S N 0.061 115.786 115.700 0.043 0.000 2.575 218 S HA 0.824 5.296 4.470 0.003 0.000 0.278 218 S C -1.132 173.551 174.600 0.139 0.000 1.139 218 S CA -0.512 57.691 58.200 0.005 0.000 0.954 218 S CB 0.408 63.645 63.200 0.061 0.000 1.054 218 S HN 1.468 nan 8.310 nan 0.000 0.483 219 F N 1.641 121.558 119.950 -0.057 0.000 2.685 219 F HA 0.795 5.324 4.527 0.003 0.000 0.315 219 F C -3.153 172.611 175.800 -0.060 0.000 1.126 219 F CA -2.655 55.317 58.000 -0.047 0.000 0.950 219 F CB 0.003 38.977 39.000 -0.044 0.000 1.360 219 F HN 0.273 nan 8.300 nan 0.000 0.469 220 P HA 0.233 nan 4.420 nan 0.000 0.260 220 P C 0.666 177.870 177.300 -0.160 0.000 1.185 220 P CA 2.080 65.199 63.100 0.032 0.000 0.763 220 P CB 0.483 32.256 31.700 0.121 0.000 0.776 221 G N 2.026 110.572 108.800 -0.423 0.000 2.217 221 G HA2 -0.213 3.748 3.960 0.003 0.000 0.246 221 G HA3 -0.213 3.748 3.960 0.003 0.000 0.246 221 G C 0.031 174.545 174.900 -0.645 0.000 0.990 221 G CA -0.014 44.533 45.100 -0.921 0.000 0.627 221 G HN 0.529 nan 8.290 nan 0.000 0.522 222 V N 1.117 120.636 119.914 -0.658 0.000 2.465 222 V HA 0.312 4.433 4.120 0.003 0.000 0.263 222 V C -1.024 174.731 176.094 -0.565 0.000 0.981 222 V CA -0.445 61.428 62.300 -0.713 0.000 0.838 222 V CB 1.737 32.774 31.823 -1.311 0.000 1.068 222 V HN 0.054 nan 8.190 nan 0.000 0.458 223 P HA -0.088 nan 4.420 nan 0.000 0.217 223 P C 0.546 177.767 177.300 -0.133 0.000 1.148 223 P CA 1.308 64.299 63.100 -0.183 0.000 0.828 223 P CB 0.352 31.982 31.700 -0.117 0.000 0.783 224 S N -0.988 114.610 115.700 -0.170 0.000 2.689 224 S HA 0.564 5.036 4.470 0.003 0.000 0.274 224 S C -1.805 172.665 174.600 -0.217 0.000 1.176 224 S CA -0.666 57.449 58.200 -0.140 0.000 1.014 224 S CB 0.065 63.308 63.200 0.072 0.000 1.071 224 S HN -0.100 nan 8.310 nan 0.000 0.478 225 L N 5.210 126.226 121.223 -0.344 0.000 2.438 225 L HA 0.807 5.148 4.340 0.003 0.000 0.270 225 L C -0.281 176.478 176.870 -0.183 0.000 0.972 225 L CA 0.056 54.792 54.840 -0.174 0.000 0.831 225 L CB 2.205 44.237 42.059 -0.046 0.000 1.273 225 L HN 0.726 nan 8.230 nan 0.000 0.405 226 T N 1.852 116.385 114.554 -0.035 0.000 2.859 226 T HA 0.787 5.138 4.350 0.003 0.000 0.281 226 T C -0.557 174.218 174.700 0.126 0.000 1.005 226 T CA -0.720 61.413 62.100 0.055 0.000 1.025 226 T CB 1.560 70.488 68.868 0.101 0.000 0.977 226 T HN 0.389 nan 8.240 nan 0.000 0.458 227 V N 2.833 122.883 119.914 0.227 0.000 2.444 227 V HA 0.487 4.609 4.120 0.003 0.000 0.294 227 V C 0.003 176.311 176.094 0.357 0.000 1.022 227 V CA -0.799 61.681 62.300 0.301 0.000 0.850 227 V CB 1.838 33.920 31.823 0.431 0.000 0.992 227 V HN 1.088 nan 8.190 nan 0.000 0.426 228 S N 2.785 118.624 115.700 0.233 0.000 2.429 228 S HA 0.369 4.841 4.470 0.003 0.000 0.302 228 S C 0.431 175.135 174.600 0.173 0.000 1.115 228 S CA -0.531 57.783 58.200 0.190 0.000 1.095 228 S CB 1.054 64.313 63.200 0.098 0.000 0.987 228 S HN 0.922 nan 8.310 nan 0.000 0.474 229 T N 0.190 114.868 114.554 0.206 0.000 2.863 229 T HA 0.278 4.629 4.350 0.003 0.000 0.299 229 T C 0.560 175.296 174.700 0.060 0.000 0.973 229 T CA -0.793 61.359 62.100 0.085 0.000 0.994 229 T CB -0.241 68.646 68.868 0.032 0.000 0.961 229 T HN 0.448 nan 8.240 nan 0.000 0.552 230 V N 0.381 120.312 119.914 0.028 0.000 3.023 230 V HA 0.403 4.524 4.120 0.003 0.000 0.384 230 V C 0.693 176.783 176.094 -0.006 0.000 1.289 230 V CA -1.230 61.077 62.300 0.011 0.000 1.383 230 V CB -1.026 30.799 31.823 0.003 0.000 1.388 230 V HN 0.858 nan 8.190 nan 0.000 0.551 231 K N 1.370 121.768 120.400 -0.003 0.000 2.543 231 K HA 0.295 4.616 4.320 0.003 0.000 0.279 231 K C 1.399 177.995 176.600 -0.006 0.000 1.001 231 K CA 1.585 57.869 56.287 -0.005 0.000 1.088 231 K CB -0.183 32.316 32.500 -0.001 0.000 0.863 231 K HN 0.962 nan 8.250 nan 0.000 0.488 232 G N 2.794 111.588 108.800 -0.011 0.000 2.284 232 G HA2 -0.241 3.721 3.960 0.003 0.000 0.216 232 G HA3 -0.241 3.721 3.960 0.003 0.000 0.216 232 G C -0.323 174.565 174.900 -0.021 0.000 1.009 232 G CA -0.081 45.012 45.100 -0.012 0.000 0.625 232 G HN 0.493 nan 8.290 nan 0.000 0.501 233 L N 3.626 124.834 121.223 -0.026 0.000 2.452 233 L HA 0.487 4.829 4.340 0.003 0.000 0.267 233 L C -1.114 175.726 176.870 -0.048 0.000 1.188 233 L CA -1.373 53.447 54.840 -0.034 0.000 0.821 233 L CB 0.151 42.190 42.059 -0.034 0.000 1.102 233 L HN 0.112 nan 8.230 nan 0.000 0.470 234 P HA 0.228 nan 4.420 nan 0.000 0.274 234 P C -1.106 176.144 177.300 -0.083 0.000 1.237 234 P CA -0.266 62.797 63.100 -0.062 0.000 0.793 234 P CB 1.049 32.718 31.700 -0.053 0.000 0.977 235 V N -1.853 117.997 119.914 -0.106 0.000 3.046 235 V HA 0.756 4.878 4.120 0.003 0.000 0.316 235 V C -0.118 175.886 176.094 -0.150 0.000 1.104 235 V CA -0.939 61.279 62.300 -0.138 0.000 1.006 235 V CB 1.542 33.256 31.823 -0.181 0.000 1.058 235 V HN 0.623 nan 8.190 nan 0.000 0.440 236 S N 0.479 116.084 115.700 -0.159 0.000 2.549 236 S HA 0.645 5.117 4.470 0.003 0.000 0.297 236 S C 0.665 175.094 174.600 -0.285 0.000 1.115 236 S CA 0.192 58.288 58.200 -0.173 0.000 1.059 236 S CB 1.611 64.745 63.200 -0.110 0.000 1.046 236 S HN 1.382 nan 8.310 nan 0.000 0.506 237 T N -0.003 114.335 114.554 -0.360 0.000 3.084 237 T HA 0.250 4.601 4.350 0.003 0.000 0.270 237 T C 0.214 174.799 174.700 -0.191 0.000 1.008 237 T CA -0.274 61.450 62.100 -0.626 0.000 0.900 237 T CB -0.229 68.093 68.868 -0.910 0.000 1.084 237 T HN 0.496 nan 8.240 nan 0.000 0.538 238 T N 3.832 118.327 114.554 -0.098 0.000 2.779 238 T HA 0.432 4.784 4.350 0.003 0.000 0.296 238 T C 0.186 174.899 174.700 0.022 0.000 0.938 238 T CA -0.354 61.735 62.100 -0.018 0.000 1.119 238 T CB 0.364 69.215 68.868 -0.028 0.000 0.891 238 T HN 0.325 nan 8.240 nan 0.000 0.526 239 L N 6.453 127.712 121.223 0.060 0.000 2.371 239 L HA 0.368 4.710 4.340 0.003 0.000 0.272 239 L C -1.407 175.474 176.870 0.018 0.000 1.124 239 L CA -1.947 52.919 54.840 0.042 0.000 0.816 239 L CB 0.204 42.308 42.059 0.076 0.000 1.129 239 L HN 0.420 nan 8.230 nan 0.000 0.448 240 P HA 0.137 nan 4.420 nan 0.000 0.276 240 P C -0.738 176.565 177.300 0.006 0.000 1.244 240 P CA -0.810 62.289 63.100 -0.001 0.000 0.801 240 P CB 0.740 32.434 31.700 -0.009 0.000 1.006 241 R N 0.432 120.937 120.500 0.007 0.000 2.537 241 R HA 0.246 4.587 4.340 0.003 0.000 0.281 241 R C 1.122 177.427 176.300 0.009 0.000 0.988 241 R CA 1.485 57.591 56.100 0.011 0.000 1.077 241 R CB -0.858 29.447 30.300 0.008 0.000 0.932 241 R HN 0.852 nan 8.270 nan 0.000 0.409 242 G N 3.680 112.488 108.800 0.014 0.000 2.195 242 G HA2 -0.219 3.743 3.960 0.003 0.000 0.224 242 G HA3 -0.219 3.743 3.960 0.003 0.000 0.224 242 G C 0.026 174.935 174.900 0.015 0.000 0.990 242 G CA 0.020 45.126 45.100 0.011 0.000 0.639 242 G HN 0.540 nan 8.290 nan 0.000 0.514 243 I N 2.252 122.835 120.570 0.022 0.000 2.436 243 I HA 0.537 4.709 4.170 0.003 0.000 0.289 243 I C 0.359 176.527 176.117 0.086 0.000 1.010 243 I CA -0.329 60.994 61.300 0.038 0.000 1.098 243 I CB 2.129 40.117 38.000 -0.020 0.000 1.266 243 I HN 0.244 nan 8.210 nan 0.000 0.434 244 T N 0.947 115.585 114.554 0.141 0.000 2.924 244 T HA 0.409 4.761 4.350 0.003 0.000 0.291 244 T C -0.542 174.315 174.700 0.262 0.000 1.045 244 T CA -0.885 61.314 62.100 0.165 0.000 1.015 244 T CB 2.277 71.210 68.868 0.109 0.000 1.103 244 T HN 0.585 nan 8.240 nan 0.000 0.496 245 E N 1.098 121.432 120.200 0.224 0.000 2.259 245 E HA 0.123 4.475 4.350 0.003 0.000 0.281 245 E C -0.802 175.834 176.600 0.060 0.000 1.037 245 E CA -0.610 55.888 56.400 0.164 0.000 0.854 245 E CB 0.380 30.166 29.700 0.144 0.000 1.051 245 E HN 0.485 nan 8.360 nan 0.000 0.409 246 D N 4.472 124.858 120.400 -0.023 0.000 2.308 246 D HA 0.126 4.767 4.640 0.003 0.000 0.251 246 D C -0.425 175.851 176.300 -0.041 0.000 1.127 246 D CA 0.040 54.033 54.000 -0.011 0.000 0.876 246 D CB 1.084 41.865 40.800 -0.030 0.000 1.176 246 D HN 0.303 nan 8.370 nan 0.000 0.446 247 K N 0.692 121.084 120.400 -0.014 0.000 2.144 247 K HA 0.594 4.915 4.320 0.003 0.000 0.270 247 K C 0.454 177.038 176.600 -0.027 0.000 1.005 247 K CA -0.633 55.644 56.287 -0.017 0.000 0.932 247 K CB 1.390 33.891 32.500 0.001 0.000 1.021 247 K HN 0.621 nan 8.250 nan 0.000 0.462 248 G N 1.151 109.934 108.800 -0.028 0.000 2.650 248 G HA2 -0.163 3.799 3.960 0.003 0.000 0.686 248 G HA3 -0.163 3.799 3.960 0.003 0.000 0.686 248 G C -0.455 174.424 174.900 -0.036 0.000 1.205 248 G CA -0.898 44.185 45.100 -0.028 0.000 0.781 248 G HN 0.647 nan 8.290 nan 0.000 0.648 249 R N -0.127 120.357 120.500 -0.026 0.000 2.596 249 R HA 0.214 4.555 4.340 0.003 0.000 0.369 249 R C 1.069 177.359 176.300 -0.017 0.000 1.042 249 R CA 0.355 56.441 56.100 -0.024 0.000 1.120 249 R CB 0.768 31.057 30.300 -0.019 0.000 1.353 249 R HN 0.857 nan 8.270 nan 0.000 0.564 250 T N -0.891 113.655 114.554 -0.014 0.000 2.814 250 T HA 0.508 4.860 4.350 0.003 0.000 0.297 250 T C 0.517 175.231 174.700 0.025 0.000 0.956 250 T CA -0.622 61.480 62.100 0.003 0.000 1.123 250 T CB 1.692 70.565 68.868 0.008 0.000 0.902 250 T HN 0.142 nan 8.240 nan 0.000 0.528 251 A N 3.162 126.020 122.820 0.063 0.000 2.388 251 A HA 0.664 4.985 4.320 0.003 0.000 0.257 251 A C 0.182 177.948 177.584 0.305 0.000 1.095 251 A CA -0.729 51.403 52.037 0.158 0.000 0.791 251 A CB 0.689 19.784 19.000 0.157 0.000 1.029 251 A HN 1.244 nan 8.150 nan 0.000 0.489 252 V N 3.096 123.127 119.914 0.194 0.000 2.962 252 V HA 0.626 4.747 4.120 0.003 0.000 0.313 252 V C -2.730 173.110 176.094 -0.423 0.000 1.099 252 V CA -2.343 59.926 62.300 -0.050 0.000 0.971 252 V CB 2.380 34.135 31.823 -0.113 0.000 1.028 252 V HN 0.757 nan 8.190 nan 0.000 0.430 253 P HA 0.160 nan 4.420 nan 0.000 0.266 253 P C 0.186 177.112 177.300 -0.623 0.000 1.195 253 P CA 0.591 62.996 63.100 -1.158 0.000 0.768 253 P CB 0.868 31.961 31.700 -1.012 0.000 0.838 254 A N 3.414 125.883 122.820 -0.584 0.000 2.066 254 A HA 0.308 4.630 4.320 0.003 0.000 0.218 254 A C 1.241 178.681 177.584 -0.240 0.000 1.157 254 A CA 1.465 53.230 52.037 -0.452 0.000 0.670 254 A CB -1.366 17.149 19.000 -0.808 0.000 0.804 254 A HN 0.765 nan 8.150 nan 0.000 0.453 255 G N -2.075 106.513 108.800 -0.353 0.000 2.568 255 G HA2 -0.194 3.768 3.960 0.003 0.000 0.222 255 G HA3 -0.194 3.768 3.960 0.003 0.000 0.222 255 G C 0.187 174.868 174.900 -0.364 0.000 1.321 255 G CA 0.093 45.006 45.100 -0.312 0.000 0.893 255 G HN 0.463 nan 8.290 nan 0.000 0.569 256 F N 0.285 120.232 119.950 -0.005 0.000 2.694 256 F HA 0.261 4.789 4.527 0.002 0.000 0.292 256 F C 2.684 178.423 175.800 -0.102 0.000 1.121 256 F CA 1.371 59.343 58.000 -0.047 0.000 1.352 256 F CB 0.662 39.620 39.000 -0.069 0.000 1.107 256 F HN 0.673 nan 8.300 nan 0.000 0.597 257 T N -1.701 112.917 114.554 0.106 0.000 3.129 257 T HA 0.181 4.532 4.350 0.003 0.000 0.267 257 T C 0.372 175.053 174.700 -0.033 0.000 1.018 257 T CA -0.404 61.695 62.100 -0.002 0.000 0.903 257 T CB -1.413 67.479 68.868 0.040 0.000 1.067 257 T HN 0.070 nan 8.240 nan 0.000 0.549 258 F N 1.566 121.503 119.950 -0.021 0.000 2.629 258 F HA 0.476 5.005 4.527 0.002 0.000 0.369 258 F C 1.394 177.181 175.800 -0.022 0.000 1.125 258 F CA 0.083 58.065 58.000 -0.029 0.000 1.330 258 F CB -0.396 38.569 39.000 -0.059 0.000 1.071 258 F HN 0.268 nan 8.300 nan 0.000 0.595 259 G N 1.998 110.898 108.800 0.166 0.000 2.179 259 G HA2 -0.262 3.700 3.960 0.003 0.000 0.260 259 G HA3 -0.262 3.700 3.960 0.003 0.000 0.260 259 G C 1.150 176.012 174.900 -0.063 0.000 0.977 259 G CA 0.344 45.474 45.100 0.050 0.000 0.641 259 G HN 1.494 nan 8.290 nan 0.000 0.533 260 G N 0.457 109.222 108.800 -0.058 0.000 2.462 260 G HA2 0.233 4.195 3.960 0.003 0.000 0.220 260 G HA3 0.233 4.195 3.960 0.003 0.000 0.220 260 G C 1.399 176.250 174.900 -0.081 0.000 1.121 260 G CA 1.504 46.562 45.100 -0.069 0.000 0.758 260 G HN 1.596 nan 8.290 nan 0.000 0.559 261 G N -0.717 108.043 108.800 -0.067 0.000 3.502 261 G HA2 0.466 4.428 3.960 0.003 0.000 0.267 261 G HA3 0.466 4.428 3.960 0.003 0.000 0.267 261 G C 0.056 174.875 174.900 -0.135 0.000 1.090 261 G CA 0.129 45.185 45.100 -0.073 0.000 0.795 261 G HN 0.303 nan 8.290 nan 0.000 0.535 262 S N -0.054 115.504 115.700 -0.235 0.000 2.599 262 S HA 0.683 5.155 4.470 0.003 0.000 0.294 262 S C -1.340 172.963 174.600 -0.494 0.000 1.094 262 S CA -0.660 57.402 58.200 -0.229 0.000 0.931 262 S CB 1.728 64.903 63.200 -0.041 0.000 1.093 262 S HN 0.306 nan 8.310 nan 0.000 0.488 263 H N 1.556 120.688 119.070 0.103 0.000 2.782 263 H HA 0.495 5.052 4.556 0.003 0.000 0.347 263 H C -0.914 174.552 175.328 0.230 0.000 1.038 263 H CA -0.431 55.715 56.048 0.163 0.000 1.255 263 H CB 1.531 31.378 29.762 0.141 0.000 1.623 263 H HN 0.613 nan 8.280 nan 0.000 0.525 264 E N 1.095 121.441 120.200 0.243 0.000 2.359 264 E HA 0.865 5.217 4.350 0.003 0.000 0.266 264 E C -0.975 175.435 176.600 -0.316 0.000 0.920 264 E CA -1.183 55.175 56.400 -0.070 0.000 0.788 264 E CB 3.021 32.669 29.700 -0.087 0.000 1.279 264 E HN 0.671 nan 8.360 nan 0.000 0.438 265 A N 0.530 122.939 122.820 -0.684 0.000 2.608 265 A HA 0.527 4.849 4.320 0.003 0.000 0.292 265 A C -1.609 175.722 177.584 -0.421 0.000 1.066 265 A CA -0.633 51.014 52.037 -0.649 0.000 0.676 265 A CB 1.274 19.508 19.000 -1.277 0.000 1.277 265 A HN 0.295 nan 8.150 nan 0.000 0.413 266 V N 2.034 121.836 119.914 -0.188 0.000 2.407 266 V HA 0.416 4.537 4.120 0.003 0.000 0.278 266 V C -0.305 175.694 176.094 -0.159 0.000 1.037 266 V CA -0.079 62.181 62.300 -0.067 0.000 0.900 266 V CB 1.057 32.888 31.823 0.013 0.000 0.983 266 V HN 0.607 nan 8.190 nan 0.000 0.459 267 I N 6.102 126.578 120.570 -0.157 0.000 2.339 267 I HA 0.488 4.660 4.170 0.003 0.000 0.290 267 I C 0.264 176.213 176.117 -0.279 0.000 0.994 267 I CA -0.510 60.639 61.300 -0.251 0.000 1.191 267 I CB 1.261 39.085 38.000 -0.293 0.000 1.343 267 I HN 0.469 nan 8.210 nan 0.000 0.458 268 R N 5.522 125.846 120.500 -0.293 0.000 2.312 268 R HA 0.548 4.890 4.340 0.003 0.000 0.311 268 R C -1.143 174.912 176.300 -0.409 0.000 1.004 268 R CA -0.541 55.432 56.100 -0.211 0.000 0.902 268 R CB 1.270 31.511 30.300 -0.099 0.000 1.073 268 R HN 0.318 nan 8.270 nan 0.000 0.457 269 F N 2.353 122.212 119.950 -0.152 0.000 2.403 269 F HA 0.372 4.900 4.527 0.002 0.000 0.326 269 F C -1.538 174.164 175.800 -0.162 0.000 1.081 269 F CA -2.674 55.163 58.000 -0.272 0.000 1.041 269 F CB 0.353 39.059 39.000 -0.489 0.000 1.234 269 F HN 0.287 nan 8.300 nan 0.000 0.503 270 P HA -0.017 nan 4.420 nan 0.000 0.265 270 P C 0.616 177.957 177.300 0.069 0.000 1.187 270 P CA 0.021 63.168 63.100 0.079 0.000 0.766 270 P CB 0.619 32.419 31.700 0.166 0.000 0.820 271 K N 2.473 122.907 120.400 0.056 0.000 2.103 271 K HA -0.235 4.087 4.320 0.003 0.000 0.207 271 K C 1.102 177.732 176.600 0.051 0.000 1.048 271 K CA 1.746 58.060 56.287 0.045 0.000 0.930 271 K CB -0.007 32.515 32.500 0.036 0.000 0.716 271 K HN 0.377 nan 8.250 nan 0.000 0.444 272 E N 0.185 120.425 120.200 0.067 0.000 2.265 272 E HA -0.144 4.207 4.350 0.003 0.000 0.196 272 E C 1.841 178.492 176.600 0.085 0.000 0.996 272 E CA 1.376 57.820 56.400 0.073 0.000 0.832 272 E CB -0.151 29.600 29.700 0.085 0.000 0.756 272 E HN 0.418 nan 8.360 nan 0.000 0.491 273 S N -0.690 115.069 115.700 0.097 0.000 2.461 273 S HA 0.067 4.539 4.470 0.003 0.000 0.228 273 S C 1.984 176.601 174.600 0.028 0.000 1.005 273 S CA 0.579 58.839 58.200 0.100 0.000 0.942 273 S CB -0.304 62.927 63.200 0.052 0.000 0.776 273 S HN 0.416 nan 8.310 nan 0.000 0.514 274 G N 0.435 109.242 108.800 0.011 0.000 2.189 274 G HA2 -0.345 3.616 3.960 0.003 0.000 0.267 274 G HA3 -0.345 3.616 3.960 0.003 0.000 0.267 274 G C 0.007 174.876 174.900 -0.052 0.000 0.975 274 G CA 0.533 45.627 45.100 -0.009 0.000 0.644 274 G HN 0.868 nan 8.290 nan 0.000 0.537 275 Q N 1.289 121.016 119.800 -0.121 0.000 2.286 275 Q HA 0.571 4.912 4.340 0.003 0.000 0.257 275 Q C 0.568 176.484 176.000 -0.139 0.000 0.941 275 Q CA -0.143 55.510 55.803 -0.250 0.000 0.912 275 Q CB 0.443 28.782 28.738 -0.665 0.000 1.192 275 Q HN 0.439 nan 8.270 nan 0.000 0.410 276 K N 5.484 125.824 120.400 -0.100 0.000 2.258 276 K HA 0.260 4.582 4.320 0.003 0.000 0.264 276 K C -2.106 174.534 176.600 0.066 0.000 1.007 276 K CA -1.571 54.707 56.287 -0.014 0.000 0.941 276 K CB 0.150 32.633 32.500 -0.028 0.000 0.966 276 K HN 0.627 nan 8.250 nan 0.000 0.480 277 P HA 0.012 nan 4.420 nan 0.000 0.269 277 P C -0.720 176.670 177.300 0.151 0.000 1.215 277 P CA -0.130 63.085 63.100 0.192 0.000 0.780 277 P CB 0.696 32.445 31.700 0.083 0.000 0.898 278 V N 2.977 123.027 119.914 0.226 0.000 2.656 278 V HA 0.258 4.380 4.120 0.003 0.000 0.307 278 V C -0.522 175.657 176.094 0.141 0.000 1.051 278 V CA -0.783 61.621 62.300 0.173 0.000 0.893 278 V CB 1.742 33.748 31.823 0.305 0.000 0.999 278 V HN 0.501 nan 8.190 nan 0.000 0.426 279 Y N 4.389 124.682 120.300 -0.012 0.000 2.320 279 Y HA 0.722 5.273 4.550 0.003 0.000 0.334 279 Y C -0.623 175.289 175.900 0.021 0.000 1.055 279 Y CA -0.324 57.758 58.100 -0.031 0.000 1.143 279 Y CB 1.565 40.006 38.460 -0.032 0.000 1.193 279 Y HN 0.399 nan 8.280 nan 0.000 0.477 280 V N 5.289 124.852 119.914 -0.585 0.000 2.656 280 V HA 0.427 4.548 4.120 0.003 0.000 0.307 280 V C -0.844 174.912 176.094 -0.564 0.000 1.051 280 V CA -0.816 61.259 62.300 -0.374 0.000 0.893 280 V CB 1.808 33.564 31.823 -0.111 0.000 0.999 280 V HN 0.777 nan 8.190 nan 0.000 0.426 281 S N 3.574 119.103 115.700 -0.286 0.000 2.552 281 S HA 0.740 5.211 4.470 0.003 0.000 0.314 281 S C -1.060 173.566 174.600 0.043 0.000 1.099 281 S CA -0.434 57.685 58.200 -0.135 0.000 1.070 281 S CB 1.402 64.584 63.200 -0.030 0.000 0.998 281 S HN 0.500 nan 8.310 nan 0.000 0.474 282 V N 5.279 125.262 119.914 0.116 0.000 2.378 282 V HA 0.492 4.613 4.120 0.003 0.000 0.288 282 V C -0.015 176.140 176.094 0.102 0.000 1.016 282 V CA -0.506 61.868 62.300 0.124 0.000 0.840 282 V CB 1.515 33.432 31.823 0.157 0.000 0.994 282 V HN 0.922 nan 8.190 nan 0.000 0.431 283 T N 3.510 118.106 114.554 0.071 0.000 2.823 283 T HA 0.360 4.712 4.350 0.003 0.000 0.279 283 T C -0.539 174.187 174.700 0.044 0.000 0.998 283 T CA -0.557 61.572 62.100 0.048 0.000 0.994 283 T CB 1.185 70.085 68.868 0.052 0.000 0.960 283 T HN 0.587 nan 8.240 nan 0.000 0.448 284 D N 2.025 122.446 120.400 0.036 0.000 2.389 284 D HA 0.186 4.828 4.640 0.003 0.000 0.247 284 D C -0.006 176.307 176.300 0.022 0.000 1.128 284 D CA -0.186 53.834 54.000 0.033 0.000 0.884 284 D CB 1.076 41.895 40.800 0.032 0.000 1.194 284 D HN 0.149 nan 8.370 nan 0.000 0.441 285 V N 3.836 123.761 119.914 0.018 0.000 2.389 285 V HA 0.100 4.222 4.120 0.003 0.000 0.264 285 V C 0.636 176.734 176.094 0.007 0.000 1.049 285 V CA -0.480 61.826 62.300 0.010 0.000 0.932 285 V CB 0.134 31.961 31.823 0.007 0.000 1.011 285 V HN 0.270 nan 8.190 nan 0.000 0.475 286 L N 5.312 126.537 121.223 0.004 0.000 2.349 286 L HA 0.375 4.716 4.340 0.003 0.000 0.275 286 L C 1.095 177.964 176.870 -0.001 0.000 1.115 286 L CA -0.224 54.618 54.840 0.003 0.000 0.820 286 L CB 1.195 43.256 42.059 0.004 0.000 1.135 286 L HN 0.745 nan 8.230 nan 0.000 0.445 287 T N -0.641 113.913 114.554 0.001 0.000 2.788 287 T HA 0.206 4.558 4.350 0.003 0.000 0.287 287 T C -1.888 172.812 174.700 -0.001 0.000 1.007 287 T CA -1.639 60.461 62.100 -0.000 0.000 1.005 287 T CB 1.098 69.967 68.868 0.002 0.000 1.012 287 T HN 0.337 nan 8.240 nan 0.000 0.530 288 P HA -0.073 nan 4.420 nan 0.000 0.216 288 P C 1.641 178.942 177.300 0.002 0.000 1.150 288 P CA 1.540 64.640 63.100 -0.001 0.000 0.843 288 P CB -0.300 31.400 31.700 -0.000 0.000 0.787 289 A N -0.476 122.346 122.820 0.002 0.000 1.902 289 A HA -0.264 4.058 4.320 0.003 0.000 0.217 289 A C 2.215 179.802 177.584 0.004 0.000 1.181 289 A CA 1.641 53.679 52.037 0.003 0.000 0.623 289 A CB -1.271 17.731 19.000 0.003 0.000 0.818 289 A HN 0.202 nan 8.150 nan 0.000 0.443 290 Q N -0.591 119.212 119.800 0.004 0.000 2.119 290 Q HA -0.080 4.261 4.340 0.003 0.000 0.201 290 Q C 2.099 178.103 176.000 0.007 0.000 0.972 290 Q CA 1.468 57.275 55.803 0.006 0.000 0.847 290 Q CB -0.275 28.467 28.738 0.006 0.000 0.903 290 Q HN 0.494 nan 8.270 nan 0.000 0.433 291 V N 1.130 121.047 119.914 0.006 0.000 2.358 291 V HA -0.258 3.864 4.120 0.003 0.000 0.246 291 V C 2.207 178.309 176.094 0.012 0.000 1.047 291 V CA 1.887 64.193 62.300 0.009 0.000 1.035 291 V CB -0.424 31.401 31.823 0.003 0.000 0.658 291 V HN 0.242 nan 8.190 nan 0.000 0.452 292 K N 0.655 121.060 120.400 0.009 0.000 2.057 292 K HA -0.228 4.093 4.320 0.003 0.000 0.207 292 K C 2.220 178.825 176.600 0.008 0.000 1.049 292 K CA 1.887 58.180 56.287 0.009 0.000 0.931 292 K CB -0.447 32.057 32.500 0.007 0.000 0.714 292 K HN 0.533 nan 8.250 nan 0.000 0.440 293 Q N 0.105 119.909 119.800 0.007 0.000 2.050 293 Q HA -0.184 4.157 4.340 0.003 0.000 0.202 293 Q C 2.273 178.278 176.000 0.007 0.000 0.980 293 Q CA 1.659 57.465 55.803 0.005 0.000 0.840 293 Q CB -0.145 28.596 28.738 0.004 0.000 0.898 293 Q HN 0.322 nan 8.270 nan 0.000 0.424 294 R N -0.265 120.242 120.500 0.012 0.000 2.092 294 R HA -0.183 4.159 4.340 0.003 0.000 0.231 294 R C 2.305 178.619 176.300 0.023 0.000 1.119 294 R CA 1.626 57.737 56.100 0.018 0.000 0.970 294 R CB -0.038 30.277 30.300 0.025 0.000 0.864 294 R HN 0.237 nan 8.270 nan 0.000 0.440 295 Q N 0.944 120.758 119.800 0.023 0.000 2.124 295 Q HA -0.158 4.183 4.340 0.003 0.000 0.202 295 Q C 1.206 177.215 176.000 0.015 0.000 0.977 295 Q CA 2.050 57.869 55.803 0.025 0.000 0.850 295 Q CB -0.147 28.606 28.738 0.025 0.000 0.901 295 Q HN 0.296 nan 8.270 nan 0.000 0.429 296 D N -0.130 120.275 120.400 0.008 0.000 2.117 296 D HA -0.163 4.479 4.640 0.003 0.000 0.198 296 D C 1.572 177.866 176.300 -0.010 0.000 0.982 296 D CA 1.233 55.232 54.000 -0.001 0.000 0.828 296 D CB -0.162 40.636 40.800 -0.003 0.000 0.967 296 D HN 0.530 nan 8.370 nan 0.000 0.464 297 E N 0.577 120.773 120.200 -0.008 0.000 2.077 297 E HA -0.182 4.170 4.350 0.003 0.000 0.193 297 E C 1.749 178.332 176.600 -0.029 0.000 0.989 297 E CA 0.818 57.207 56.400 -0.019 0.000 0.800 297 E CB 0.226 29.922 29.700 -0.007 0.000 0.746 297 E HN 0.106 nan 8.360 nan 0.000 0.452 298 E N 0.794 120.999 120.200 0.008 0.000 2.058 298 E HA -0.200 4.152 4.350 0.003 0.000 0.194 298 E C 2.046 178.641 176.600 -0.009 0.000 0.997 298 E CA 1.125 57.548 56.400 0.040 0.000 0.801 298 E CB -0.082 29.663 29.700 0.075 0.000 0.746 298 E HN 0.275 nan 8.360 nan 0.000 0.450 299 K N 0.298 120.691 120.400 -0.012 0.000 2.057 299 K HA -0.128 4.194 4.320 0.003 0.000 0.207 299 K C 2.338 178.903 176.600 -0.059 0.000 1.049 299 K CA 1.072 57.347 56.287 -0.021 0.000 0.931 299 K CB -0.135 32.360 32.500 -0.009 0.000 0.714 299 K HN -0.043 nan 8.250 nan 0.000 0.440 300 R N 1.203 121.660 120.500 -0.071 0.000 2.073 300 R HA -0.093 4.249 4.340 0.003 0.000 0.234 300 R C 2.197 178.398 176.300 -0.166 0.000 1.134 300 R CA 1.156 57.203 56.100 -0.088 0.000 0.952 300 R CB -0.218 30.041 30.300 -0.069 0.000 0.850 300 R HN 0.119 nan 8.270 nan 0.000 0.433 301 L N 0.502 121.559 121.223 -0.277 0.000 2.083 301 L HA -0.183 4.159 4.340 0.003 0.000 0.209 301 L C 2.695 179.085 176.870 -0.800 0.000 1.083 301 L CA 1.271 55.768 54.840 -0.571 0.000 0.752 301 L CB -0.391 41.211 42.059 -0.762 0.000 0.899 301 L HN 0.295 nan 8.230 nan 0.000 0.433 302 Q N 0.114 119.589 119.800 -0.540 0.000 2.079 302 Q HA -0.266 4.076 4.340 0.003 0.000 0.200 302 Q C 2.138 178.148 176.000 0.016 0.000 0.974 302 Q CA 1.743 57.448 55.803 -0.162 0.000 0.840 302 Q CB -0.129 28.642 28.738 0.055 0.000 0.898 302 Q HN 0.286 nan 8.270 nan 0.000 0.430 303 Q N 0.512 120.293 119.800 -0.031 0.000 2.050 303 Q HA -0.169 4.173 4.340 0.003 0.000 0.202 303 Q C 1.724 177.732 176.000 0.012 0.000 0.980 303 Q CA 2.205 58.011 55.803 0.004 0.000 0.840 303 Q CB -0.136 28.591 28.738 -0.018 0.000 0.898 303 Q HN 0.589 nan 8.270 nan 0.000 0.424 304 E N -1.204 118.981 120.200 -0.026 0.000 2.085 304 E HA -0.210 4.141 4.350 0.003 0.000 0.194 304 E C 1.583 178.228 176.600 0.074 0.000 0.994 304 E CA 1.104 57.501 56.400 -0.005 0.000 0.801 304 E CB -0.395 29.279 29.700 -0.044 0.000 0.743 304 E HN 0.500 nan 8.360 nan 0.000 0.453 305 W N 2.048 123.293 121.300 -0.092 0.000 2.355 305 W HA -0.157 4.505 4.660 0.003 0.000 0.309 305 W C 1.649 178.205 176.519 0.061 0.000 1.206 305 W CA 1.844 59.226 57.345 0.062 0.000 1.284 305 W CB -0.281 29.297 29.460 0.196 0.000 1.145 305 W HN -0.004 nan 8.180 nan 0.000 0.502 306 N N -0.166 118.658 118.700 0.208 0.000 2.069 306 N HA -0.226 4.515 4.740 0.003 0.000 0.191 306 N C 1.075 176.482 175.510 -0.171 0.000 1.031 306 N CA 1.685 54.674 53.050 -0.101 0.000 0.852 306 N CB -0.401 38.101 38.487 0.024 0.000 1.018 306 N HN 0.051 nan 8.380 nan 0.000 0.423 307 D N 0.281 120.649 120.400 -0.055 0.000 2.269 307 D HA -0.012 4.630 4.640 0.003 0.000 0.208 307 D C 1.116 177.394 176.300 -0.037 0.000 0.963 307 D CA 0.395 54.369 54.000 -0.042 0.000 0.864 307 D CB -0.075 40.713 40.800 -0.020 0.000 0.936 307 D HN 0.260 nan 8.370 nan 0.000 0.505 308 A N -0.173 122.624 122.820 -0.039 0.000 2.337 308 A HA 0.035 4.357 4.320 0.003 0.000 0.227 308 A C 0.534 178.094 177.584 -0.040 0.000 1.259 308 A CA -0.145 51.870 52.037 -0.038 0.000 0.870 308 A CB -0.417 18.561 19.000 -0.037 0.000 0.927 308 A HN 0.242 nan 8.150 nan 0.000 0.497 309 H N 0.572 119.495 119.070 -0.245 0.000 2.547 309 H HA 0.260 4.817 4.556 0.003 0.000 0.362 309 H C -1.520 173.722 175.328 -0.143 0.000 1.181 309 H CA -1.724 54.172 56.048 -0.252 0.000 1.376 309 H CB 0.510 30.106 29.762 -0.278 0.000 1.488 309 H HN 0.242 nan 8.280 nan 0.000 0.583 310 P HA 0.000 nan 4.420 nan 0.000 0.216 310 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 310 P CB 0.000 31.673 31.700 -0.044 0.000 0.726