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 1mqo_1_A DATA FIRST_RESID 33 DATA SEQUENCE TVIKNETGTI SISXQLNKNV WVHTELGSFN GEXAVPSNGL VLNTSKGLVL DATA SEQUENCE VDSSWDDKLT KELIEMVEXK KFQKRXVTDV IITHAHADRI GGIKTLKERX DATA SEQUENCE GIKAHSTALT AELAKKNGXX XXXXXXXXXX XXXXYEEPLG DLQTVTNLKF DATA SEQUENCE GNMKVETFYP GKGHTEDNIV VWLXXXPQYX XXNILVGGCL VKSTSAKDLG DATA SEQUENCE NVADAYVNEW STSIENVLKR YRNINAVVPG HGEXXXXXXX XXXXVGDKGL DATA SEQUENCE LLHTLDLLK 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.721 174.700 0.035 0.000 1.109 33 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 33 T CB 0.000 68.807 68.868 -0.102 0.000 0.612 34 V N 4.613 124.581 119.914 0.090 0.000 2.555 34 V HA 0.691 4.811 4.120 0.000 0.000 0.302 34 V C -0.347 175.837 176.094 0.150 0.000 1.038 34 V CA -0.807 61.576 62.300 0.138 0.000 0.887 34 V CB 1.959 33.832 31.823 0.082 0.000 0.991 34 V HN 0.779 nan 8.190 nan 0.000 0.434 35 I N 4.311 124.989 120.570 0.178 0.000 2.499 35 I HA 0.493 4.663 4.170 0.000 0.000 0.288 35 I C -0.227 175.934 176.117 0.073 0.000 1.048 35 I CA -0.623 60.740 61.300 0.104 0.000 1.062 35 I CB 2.011 40.055 38.000 0.074 0.000 1.238 35 I HN 0.492 nan 8.210 nan 0.000 0.426 36 K N 4.279 124.707 120.400 0.046 0.000 2.185 36 K HA 0.442 4.763 4.320 0.000 0.000 0.240 36 K C -0.361 176.248 176.600 0.015 0.000 0.983 36 K CA -0.897 55.413 56.287 0.039 0.000 0.873 36 K CB 1.406 33.930 32.500 0.040 0.000 1.118 36 K HN 0.606 nan 8.250 nan 0.000 0.441 37 N N 0.324 119.033 118.700 0.016 0.000 2.443 37 N HA -0.003 4.737 4.740 0.000 0.000 0.294 37 N C 0.517 176.028 175.510 0.003 0.000 1.289 37 N CA 0.015 53.066 53.050 0.002 0.000 0.966 37 N CB 0.175 38.666 38.487 0.006 0.000 1.122 37 N HN 0.530 nan 8.380 nan 0.000 0.569 38 E N -0.999 119.199 120.200 -0.002 0.000 2.110 38 E HA -0.098 4.252 4.350 0.000 0.000 0.193 38 E C 0.646 177.249 176.600 0.004 0.000 0.988 38 E CA 1.722 58.121 56.400 -0.002 0.000 0.804 38 E CB -0.169 29.528 29.700 -0.005 0.000 0.745 38 E HN 0.654 nan 8.360 nan 0.000 0.458 39 T N -1.201 113.358 114.554 0.008 0.000 3.054 39 T HA 0.237 4.587 4.350 0.000 0.000 0.255 39 T C 1.062 175.772 174.700 0.016 0.000 1.035 39 T CA 0.371 62.477 62.100 0.010 0.000 0.941 39 T CB 0.962 69.835 68.868 0.009 0.000 1.026 39 T HN 0.376 nan 8.240 nan 0.000 0.533 40 G N 1.355 110.168 108.800 0.022 0.000 2.143 40 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 40 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 40 G C 0.871 175.795 174.900 0.039 0.000 0.991 40 G CA 0.791 45.909 45.100 0.030 0.000 0.689 40 G HN 0.483 nan 8.290 nan 0.000 0.522 41 T N -0.693 113.884 114.554 0.039 0.000 3.057 41 T HA 0.520 4.870 4.350 0.000 0.000 0.254 41 T C 0.844 175.590 174.700 0.078 0.000 1.094 41 T CA 0.957 63.087 62.100 0.050 0.000 1.088 41 T CB -0.104 68.786 68.868 0.037 0.000 0.934 41 T HN 0.448 nan 8.240 nan 0.000 0.497 42 I N 0.871 121.484 120.570 0.072 0.000 2.569 42 I HA 0.464 4.634 4.170 0.000 0.000 0.290 42 I C -0.811 175.357 176.117 0.084 0.000 1.088 42 I CA -0.788 60.566 61.300 0.090 0.000 1.047 42 I CB 2.340 40.380 38.000 0.067 0.000 1.237 42 I HN -0.056 nan 8.210 nan 0.000 0.421 43 S N 6.770 122.538 115.700 0.113 0.000 2.549 43 S HA 0.811 5.281 4.470 0.000 0.000 0.280 43 S C -1.010 173.687 174.600 0.162 0.000 1.109 43 S CA -0.601 57.669 58.200 0.117 0.000 0.905 43 S CB 1.540 64.806 63.200 0.109 0.000 1.081 43 S HN 0.532 nan 8.310 nan 0.000 0.477 44 I N 0.732 121.417 120.570 0.192 0.000 2.545 44 I HA 0.796 4.966 4.170 0.000 0.000 0.292 44 I C -0.458 175.908 176.117 0.415 0.000 1.040 44 I CA -0.484 60.999 61.300 0.306 0.000 1.068 44 I CB 2.085 40.241 38.000 0.261 0.000 1.251 44 I HN 0.438 nan 8.210 nan 0.000 0.424 48 L N 1.937 122.873 121.223 -0.479 0.000 2.221 48 L HA 0.253 4.593 4.340 0.000 0.000 0.202 48 L C 0.450 177.128 176.870 -0.320 0.000 1.074 48 L CA 0.975 55.628 54.840 -0.311 0.000 0.795 48 L CB 0.044 41.954 42.059 -0.248 0.000 0.960 48 L HN 0.732 nan 8.230 nan 0.000 0.458 49 N N -2.909 115.554 118.700 -0.396 0.000 3.277 49 N HA 0.127 4.867 4.740 0.000 0.000 0.278 49 N C -0.081 175.249 175.510 -0.300 0.000 1.544 49 N CA -0.822 52.039 53.050 -0.315 0.000 0.869 49 N CB 0.542 38.838 38.487 -0.318 0.000 1.584 49 N HN -0.305 nan 8.380 nan 0.000 0.564 50 K N -0.478 119.826 120.400 -0.160 0.000 2.160 50 K HA -0.098 4.222 4.320 0.000 0.000 0.206 50 K C 0.213 176.823 176.600 0.018 0.000 1.047 50 K CA 1.849 58.109 56.287 -0.046 0.000 0.930 50 K CB -0.480 32.031 32.500 0.017 0.000 0.720 50 K HN 0.512 nan 8.250 nan 0.000 0.450 51 N N -0.328 118.325 118.700 -0.078 0.000 2.170 51 N HA 0.085 4.825 4.740 0.000 0.000 0.222 51 N C -1.366 174.102 175.510 -0.069 0.000 1.218 51 N CA -0.255 52.780 53.050 -0.025 0.000 0.889 51 N CB 1.510 39.997 38.487 0.000 0.000 1.083 51 N HN -0.169 nan 8.380 nan 0.000 0.520 52 V N 1.272 121.084 119.914 -0.170 0.000 2.483 52 V HA 0.439 4.559 4.120 0.000 0.000 0.297 52 V C -1.267 174.783 176.094 -0.074 0.000 1.027 52 V CA -0.646 61.569 62.300 -0.141 0.000 0.855 52 V CB 1.095 32.696 31.823 -0.371 0.000 0.995 52 V HN 0.140 nan 8.190 nan 0.000 0.424 53 W N 2.631 123.855 121.300 -0.127 0.000 2.864 53 W HA 0.751 5.419 4.660 0.012 0.000 0.343 53 W C -0.617 175.883 176.519 -0.031 0.000 1.109 53 W CA -0.869 56.453 57.345 -0.039 0.000 1.192 53 W CB 1.837 31.333 29.460 0.060 0.000 1.426 53 W HN 0.280 nan 8.180 nan 0.000 0.529 54 V N 2.637 122.673 119.914 0.204 0.000 2.394 54 V HA 0.258 4.378 4.120 0.000 0.000 0.282 54 V C -0.204 175.986 176.094 0.160 0.000 1.031 54 V CA -0.823 61.526 62.300 0.082 0.000 0.881 54 V CB 0.369 32.197 31.823 0.008 0.000 0.982 54 V HN 0.579 nan 8.190 nan 0.000 0.451 55 H N 1.386 120.510 119.070 0.089 0.000 2.463 55 H HA 0.811 5.371 4.556 0.006 0.000 0.332 55 H C -0.578 174.787 175.328 0.062 0.000 1.127 55 H CA -0.663 55.435 56.048 0.083 0.000 1.238 55 H CB 1.498 31.295 29.762 0.057 0.000 1.478 55 H HN 0.479 nan 8.280 nan 0.000 0.499 56 T N 3.479 118.160 114.554 0.212 0.000 2.928 56 T HA 0.357 4.707 4.350 0.000 0.000 0.296 56 T C -0.910 173.923 174.700 0.221 0.000 1.000 56 T CA -0.857 61.342 62.100 0.165 0.000 0.989 56 T CB 1.248 70.187 68.868 0.120 0.000 1.005 56 T HN 0.700 nan 8.240 nan 0.000 0.442 57 E N 1.919 122.287 120.200 0.280 0.000 2.222 57 E HA 0.474 4.824 4.350 0.000 0.000 0.267 57 E C -1.025 175.801 176.600 0.377 0.000 0.884 57 E CA -0.910 55.673 56.400 0.306 0.000 0.764 57 E CB 1.505 31.418 29.700 0.355 0.000 1.169 57 E HN 0.271 nan 8.360 nan 0.000 0.413 58 L N 3.249 124.601 121.223 0.215 0.000 2.283 58 L HA 0.585 4.925 4.340 0.000 0.000 0.287 58 L C 0.252 177.076 176.870 -0.076 0.000 1.073 58 L CA 0.607 55.515 54.840 0.112 0.000 0.822 58 L CB -0.103 41.986 42.059 0.051 0.000 1.186 58 L HN 0.709 nan 8.230 nan 0.000 0.436 59 G N 3.141 111.683 108.800 -0.431 0.000 3.119 59 G HA2 0.544 4.504 3.960 0.000 0.000 0.206 59 G HA3 0.544 4.504 3.960 0.000 0.000 0.206 59 G C -1.222 173.075 174.900 -1.004 0.000 1.313 59 G CA -0.339 44.012 45.100 -1.249 0.000 1.010 59 G HN 0.536 nan 8.290 nan 0.000 0.578 60 S N -1.356 113.680 115.700 -1.106 0.000 2.548 60 S HA 0.691 5.161 4.470 0.000 0.000 0.276 60 S C -2.085 172.303 174.600 -0.354 0.000 1.129 60 S CA -0.596 57.277 58.200 -0.544 0.000 0.931 60 S CB 1.239 64.267 63.200 -0.286 0.000 1.068 60 S HN 0.696 nan 8.310 nan 0.000 0.480 61 F N 4.163 123.951 119.950 -0.271 0.000 2.557 61 F HA 0.502 5.028 4.527 -0.001 0.000 0.316 61 F C 0.199 175.985 175.800 -0.023 0.000 1.141 61 F CA -0.439 57.534 58.000 -0.045 0.000 0.922 61 F CB 1.200 40.269 39.000 0.115 0.000 1.194 61 F HN 0.807 nan 8.300 nan 0.000 0.443 62 N N 4.003 122.255 118.700 -0.745 0.000 2.716 62 N HA -0.181 4.559 4.740 0.000 0.000 0.250 62 N C 0.893 176.280 175.510 -0.205 0.000 1.033 62 N CA 1.681 54.435 53.050 -0.493 0.000 0.727 62 N CB -0.923 37.274 38.487 -0.483 0.000 0.950 62 N HN 1.329 nan 8.380 nan 0.000 0.541 63 G N -1.523 107.179 108.800 -0.164 0.000 2.205 63 G HA2 -0.384 3.576 3.960 0.000 0.000 0.261 63 G HA3 -0.384 3.576 3.960 0.000 0.000 0.261 63 G C 0.079 174.937 174.900 -0.071 0.000 0.980 63 G CA 0.843 45.883 45.100 -0.100 0.000 0.632 63 G HN 0.728 nan 8.290 nan 0.000 0.533 67 V N 4.435 124.301 119.914 -0.080 0.000 2.577 67 V HA 0.680 4.800 4.120 0.000 0.000 0.303 67 V C -2.430 173.827 176.094 0.271 0.000 1.042 67 V CA -1.454 60.897 62.300 0.085 0.000 0.872 67 V CB 2.356 34.273 31.823 0.156 0.000 0.998 67 V HN 0.784 nan 8.190 nan 0.000 0.423 68 P HA 0.420 nan 4.420 nan 0.000 0.288 68 P C -0.790 176.852 177.300 0.570 0.000 1.267 68 P CA -0.216 63.120 63.100 0.393 0.000 0.815 68 P CB 1.786 33.627 31.700 0.236 0.000 0.989 69 S N 1.993 117.981 115.700 0.481 0.000 2.570 69 S HA 0.595 5.065 4.470 0.000 0.000 0.286 69 S C -0.623 173.947 174.600 -0.049 0.000 1.099 69 S CA -0.849 57.417 58.200 0.110 0.000 0.913 69 S CB 1.261 64.344 63.200 -0.195 0.000 1.085 69 S HN 0.326 nan 8.310 nan 0.000 0.480 70 N N -0.054 118.501 118.700 -0.241 0.000 2.404 70 N HA 0.842 5.582 4.740 0.000 0.000 0.297 70 N C -0.085 175.165 175.510 -0.435 0.000 1.163 70 N CA -0.439 52.447 53.050 -0.273 0.000 0.864 70 N CB 1.881 40.244 38.487 -0.207 0.000 1.247 70 N HN 1.030 nan 8.380 nan 0.000 0.510 71 G N -0.497 107.848 108.800 -0.759 0.000 2.682 71 G HA2 0.649 4.609 3.960 0.000 0.000 0.303 71 G HA3 0.649 4.609 3.960 0.000 0.000 0.303 71 G C -1.623 172.890 174.900 -0.646 0.000 1.341 71 G CA -0.536 44.080 45.100 -0.806 0.000 0.784 71 G HN 0.321 nan 8.290 nan 0.000 0.497 72 L N -0.264 120.822 121.223 -0.227 0.000 2.341 72 L HA 0.699 5.039 4.340 0.000 0.000 0.267 72 L C -0.649 176.323 176.870 0.171 0.000 1.009 72 L CA -1.205 53.629 54.840 -0.010 0.000 0.819 72 L CB 2.374 44.414 42.059 -0.031 0.000 1.323 72 L HN 0.246 nan 8.230 nan 0.000 0.425 73 V N 3.514 123.518 119.914 0.149 0.000 2.409 73 V HA 0.417 4.537 4.120 0.000 0.000 0.291 73 V C -0.194 175.862 176.094 -0.063 0.000 1.020 73 V CA -0.437 61.883 62.300 0.032 0.000 0.848 73 V CB 1.734 33.552 31.823 -0.008 0.000 0.990 73 V HN 0.463 nan 8.190 nan 0.000 0.430 74 L N 4.269 125.410 121.223 -0.137 0.000 2.280 74 L HA 0.522 4.862 4.340 0.000 0.000 0.287 74 L C 0.067 176.800 176.870 -0.227 0.000 1.023 74 L CA -0.450 54.304 54.840 -0.142 0.000 0.819 74 L CB 1.330 43.323 42.059 -0.111 0.000 1.212 74 L HN 0.520 nan 8.230 nan 0.000 0.420 75 N N 2.775 121.317 118.700 -0.263 0.000 2.439 75 N HA 0.146 4.886 4.740 0.000 0.000 0.243 75 N C -0.329 175.108 175.510 -0.122 0.000 1.088 75 N CA -0.102 52.752 53.050 -0.325 0.000 0.940 75 N CB 0.794 39.012 38.487 -0.449 0.000 1.180 75 N HN 0.709 nan 8.380 nan 0.000 0.505 76 T N -0.477 114.028 114.554 -0.082 0.000 2.952 76 T HA 0.289 4.640 4.350 0.000 0.000 0.286 76 T C 1.426 176.135 174.700 0.015 0.000 1.024 76 T CA -0.334 61.767 62.100 0.001 0.000 1.029 76 T CB 0.854 69.751 68.868 0.050 0.000 1.094 76 T HN 0.292 nan 8.240 nan 0.000 0.515 77 S N 0.511 116.235 115.700 0.039 0.000 2.442 77 S HA -0.034 4.437 4.470 0.000 0.000 0.236 77 S C 1.269 175.892 174.600 0.038 0.000 1.007 77 S CA 0.350 58.573 58.200 0.037 0.000 0.965 77 S CB -0.378 62.846 63.200 0.039 0.000 0.773 77 S HN 0.670 nan 8.310 nan 0.000 0.504 78 K N 1.465 121.895 120.400 0.050 0.000 2.373 78 K HA 0.454 4.774 4.320 0.000 0.000 0.202 78 K C 0.898 177.523 176.600 0.042 0.000 1.025 78 K CA 0.520 56.840 56.287 0.055 0.000 1.115 78 K CB 0.453 33.004 32.500 0.085 0.000 0.858 78 K HN 0.540 nan 8.250 nan 0.000 0.525 79 G N 0.544 109.353 108.800 0.015 0.000 2.347 79 G HA2 -0.035 3.925 3.960 0.000 0.000 0.341 79 G HA3 -0.035 3.925 3.960 0.000 0.000 0.341 79 G C -1.628 173.231 174.900 -0.068 0.000 1.287 79 G CA -1.123 43.969 45.100 -0.014 0.000 0.984 79 G HN 0.015 nan 8.290 nan 0.000 0.526 80 L N -0.148 121.018 121.223 -0.095 0.000 2.307 80 L HA 0.704 5.044 4.340 0.000 0.000 0.282 80 L C 0.130 176.885 176.870 -0.192 0.000 1.051 80 L CA -1.120 53.623 54.840 -0.161 0.000 0.804 80 L CB 1.636 43.606 42.059 -0.149 0.000 1.197 80 L HN 0.399 nan 8.230 nan 0.000 0.431 81 V N 4.444 124.205 119.914 -0.256 0.000 2.487 81 V HA 0.437 4.558 4.120 0.000 0.000 0.298 81 V C -0.021 175.944 176.094 -0.215 0.000 1.028 81 V CA -0.487 61.606 62.300 -0.345 0.000 0.860 81 V CB 2.040 33.459 31.823 -0.672 0.000 0.991 81 V HN 0.508 nan 8.190 nan 0.000 0.427 82 L N 4.815 125.949 121.223 -0.148 0.000 2.309 82 L HA 0.602 4.942 4.340 0.000 0.000 0.282 82 L C -0.488 176.372 176.870 -0.015 0.000 1.036 82 L CA -0.860 53.951 54.840 -0.048 0.000 0.806 82 L CB 1.899 43.932 42.059 -0.043 0.000 1.220 82 L HN 0.329 nan 8.230 nan 0.000 0.429 83 V N 2.691 122.624 119.914 0.032 0.000 2.318 83 V HA 0.272 4.392 4.120 0.000 0.000 0.271 83 V C -0.564 175.558 176.094 0.048 0.000 1.030 83 V CA -0.369 61.942 62.300 0.017 0.000 0.844 83 V CB 0.527 32.348 31.823 -0.005 0.000 1.015 83 V HN 0.811 nan 8.190 nan 0.000 0.460 84 D N 2.741 123.161 120.400 0.033 0.000 10.739 84 D HA -0.136 4.504 4.640 0.000 0.000 0.334 84 D C 0.433 176.800 176.300 0.110 0.000 3.121 84 D CA 1.041 55.052 54.000 0.020 0.000 2.717 84 D CB 0.068 40.833 40.800 -0.058 0.000 1.202 84 D HN 0.709 nan 8.370 nan 0.000 0.937 85 S N 0.517 116.225 115.700 0.014 0.000 3.574 85 S HA 0.708 5.178 4.470 0.000 0.000 0.212 85 S C 0.565 175.168 174.600 0.005 0.000 1.056 85 S CA 0.085 58.271 58.200 -0.025 0.000 1.501 85 S CB 1.313 64.483 63.200 -0.049 0.000 0.931 85 S HN 0.556 nan 8.310 nan 0.000 0.630 86 S N -1.513 114.179 115.700 -0.014 0.000 2.874 86 S HA 0.443 4.913 4.470 0.000 0.000 0.318 86 S C -0.005 174.609 174.600 0.023 0.000 1.109 86 S CA -0.737 57.473 58.200 0.016 0.000 0.878 86 S CB -0.126 63.149 63.200 0.126 0.000 1.307 86 S HN 0.641 nan 8.310 nan 0.000 0.592 87 W N 1.883 123.215 121.300 0.054 0.000 2.363 87 W HA 0.038 4.698 4.660 -0.001 0.000 0.296 87 W C 0.656 177.209 176.519 0.055 0.000 1.212 87 W CA 1.172 58.555 57.345 0.063 0.000 1.260 87 W CB -0.213 29.302 29.460 0.091 0.000 1.131 87 W HN 0.734 nan 8.180 nan 0.000 0.530 88 D N -4.059 116.512 120.400 0.286 0.000 2.759 88 D HA 0.042 4.682 4.640 0.000 0.000 0.321 88 D C 0.375 176.752 176.300 0.128 0.000 1.267 88 D CA -0.566 53.548 54.000 0.191 0.000 0.933 88 D CB 0.147 41.055 40.800 0.180 0.000 1.431 88 D HN -0.316 nan 8.370 nan 0.000 0.504 89 D N -0.452 120.009 120.400 0.103 0.000 2.117 89 D HA -0.131 4.509 4.640 0.000 0.000 0.198 89 D C 1.562 177.896 176.300 0.058 0.000 0.982 89 D CA 1.137 55.179 54.000 0.071 0.000 0.828 89 D CB 0.134 40.972 40.800 0.063 0.000 0.967 89 D HN 0.446 nan 8.370 nan 0.000 0.464 90 K N 0.782 121.218 120.400 0.061 0.000 2.032 90 K HA -0.108 4.212 4.320 0.000 0.000 0.209 90 K C 2.309 178.940 176.600 0.051 0.000 1.048 90 K CA 0.832 57.147 56.287 0.047 0.000 0.927 90 K CB -0.128 32.397 32.500 0.042 0.000 0.712 90 K HN 0.062 nan 8.250 nan 0.000 0.441 91 L N 0.216 121.487 121.223 0.080 0.000 2.156 91 L HA -0.125 4.216 4.340 0.000 0.000 0.208 91 L C 2.336 179.242 176.870 0.060 0.000 1.095 91 L CA 1.193 56.087 54.840 0.092 0.000 0.770 91 L CB -0.371 41.791 42.059 0.173 0.000 0.914 91 L HN 0.287 nan 8.230 nan 0.000 0.439 92 T N -0.462 114.123 114.554 0.052 0.000 2.777 92 T HA -0.171 4.179 4.350 0.000 0.000 0.266 92 T C 1.917 176.611 174.700 -0.011 0.000 1.040 92 T CA 1.163 63.268 62.100 0.008 0.000 1.141 92 T CB -0.020 68.855 68.868 0.012 0.000 0.868 92 T HN 0.258 nan 8.240 nan 0.000 0.444 93 K N 0.949 121.352 120.400 0.004 0.000 2.026 93 K HA -0.108 4.213 4.320 0.000 0.000 0.208 93 K C 2.437 179.030 176.600 -0.013 0.000 1.048 93 K CA 1.359 57.644 56.287 -0.005 0.000 0.929 93 K CB -0.118 32.385 32.500 0.004 0.000 0.713 93 K HN 0.448 nan 8.250 nan 0.000 0.439 94 E N 0.705 120.903 120.200 -0.003 0.000 2.077 94 E HA -0.207 4.143 4.350 0.000 0.000 0.193 94 E C 2.023 178.608 176.600 -0.026 0.000 0.989 94 E CA 0.858 57.253 56.400 -0.008 0.000 0.800 94 E CB -0.083 29.622 29.700 0.008 0.000 0.746 94 E HN 0.112 nan 8.360 nan 0.000 0.452 95 L N 1.205 122.406 121.223 -0.037 0.000 1.994 95 L HA -0.164 4.176 4.340 0.000 0.000 0.208 95 L C 2.088 178.904 176.870 -0.090 0.000 1.071 95 L CA 1.565 56.356 54.840 -0.082 0.000 0.745 95 L CB -0.382 41.586 42.059 -0.151 0.000 0.892 95 L HN 0.080 nan 8.230 nan 0.000 0.431 96 I N -0.290 120.233 120.570 -0.080 0.000 2.163 96 I HA -0.270 3.900 4.170 0.000 0.000 0.243 96 I C 2.427 178.516 176.117 -0.048 0.000 1.085 96 I CA 1.214 62.474 61.300 -0.065 0.000 1.347 96 I CB -0.461 37.509 38.000 -0.051 0.000 1.044 96 I HN 0.312 nan 8.210 nan 0.000 0.408 97 E N 0.193 120.368 120.200 -0.041 0.000 2.110 97 E HA -0.252 4.098 4.350 0.000 0.000 0.193 97 E C 2.045 178.614 176.600 -0.052 0.000 0.988 97 E CA 1.262 57.639 56.400 -0.039 0.000 0.804 97 E CB -0.470 29.212 29.700 -0.031 0.000 0.745 97 E HN 0.532 nan 8.360 nan 0.000 0.458 98 M N 0.927 120.492 119.600 -0.059 0.000 2.086 98 M HA -0.166 4.314 4.480 0.000 0.000 0.261 98 M C 2.238 178.469 176.300 -0.115 0.000 1.067 98 M CA 1.817 57.067 55.300 -0.083 0.000 1.116 98 M CB 0.005 32.562 32.600 -0.072 0.000 1.348 98 M HN 0.085 nan 8.290 nan 0.000 0.407 99 V N -1.631 118.240 119.914 -0.071 0.000 2.548 99 V HA -0.029 4.091 4.120 0.000 0.000 0.249 99 V C 0.957 177.075 176.094 0.039 0.000 1.055 99 V CA 0.782 63.081 62.300 -0.001 0.000 1.065 99 V CB -1.122 30.763 31.823 0.103 0.000 0.681 99 V HN 0.460 nan 8.190 nan 0.000 0.462 103 K N 0.225 120.456 120.400 -0.283 0.000 2.025 103 K HA -0.013 4.307 4.320 0.000 0.000 0.207 103 K C 1.180 177.447 176.600 -0.555 0.000 1.049 103 K CA 1.747 57.732 56.287 -0.503 0.000 0.933 103 K CB -0.054 31.947 32.500 -0.833 0.000 0.714 103 K HN 0.087 nan 8.250 nan 0.000 0.438 104 F N 1.396 121.253 119.950 -0.155 0.000 2.789 104 F HA 0.148 4.668 4.527 -0.013 0.000 0.300 104 F C 0.310 176.066 175.800 -0.073 0.000 1.132 104 F CA 0.125 58.051 58.000 -0.124 0.000 1.404 104 F CB 0.190 39.097 39.000 -0.155 0.000 1.114 104 F HN 0.055 nan 8.300 nan 0.000 0.584 105 Q N 0.997 120.821 119.800 0.042 0.000 2.451 105 Q HA -0.228 4.112 4.340 0.000 0.000 0.305 105 Q C -0.570 175.457 176.000 0.046 0.000 1.345 105 Q CA 0.915 56.733 55.803 0.026 0.000 0.854 105 Q CB -1.611 27.134 28.738 0.013 0.000 1.162 105 Q HN 0.502 nan 8.270 nan 0.000 0.440 106 K N -0.533 119.900 120.400 0.055 0.000 2.555 106 K HA 0.571 4.891 4.320 0.000 0.000 0.279 106 K C -0.159 176.454 176.600 0.022 0.000 0.986 106 K CA -1.105 55.205 56.287 0.037 0.000 0.880 106 K CB 1.467 33.990 32.500 0.039 0.000 1.474 106 K HN -0.126 nan 8.250 nan 0.000 0.433 110 T N -1.004 113.521 114.554 -0.048 0.000 2.990 110 T HA 0.359 4.709 4.350 0.000 0.000 0.249 110 T C 0.138 174.837 174.700 -0.002 0.000 1.039 110 T CA 0.650 62.743 62.100 -0.012 0.000 1.036 110 T CB 0.475 69.356 68.868 0.022 0.000 0.994 110 T HN 0.593 nan 8.240 nan 0.000 0.489 111 D N -0.397 119.972 120.400 -0.052 0.000 2.655 111 D HA 0.658 5.298 4.640 0.000 0.000 0.229 111 D C -1.689 174.583 176.300 -0.046 0.000 1.229 111 D CA -0.514 53.489 54.000 0.004 0.000 0.807 111 D CB 2.741 43.570 40.800 0.048 0.000 1.514 111 D HN 0.070 nan 8.370 nan 0.000 0.444 112 V N 1.503 121.440 119.914 0.039 0.000 2.841 112 V HA 0.497 4.617 4.120 0.000 0.000 0.310 112 V C -0.625 175.537 176.094 0.114 0.000 1.090 112 V CA -0.704 61.607 62.300 0.019 0.000 0.930 112 V CB 1.972 33.786 31.823 -0.015 0.000 1.014 112 V HN 0.486 nan 8.190 nan 0.000 0.425 113 I N 4.984 125.603 120.570 0.081 0.000 2.339 113 I HA 0.396 4.567 4.170 0.000 0.000 0.290 113 I C -0.663 175.484 176.117 0.050 0.000 0.994 113 I CA -0.506 60.862 61.300 0.113 0.000 1.191 113 I CB 1.425 39.482 38.000 0.095 0.000 1.343 113 I HN 0.331 nan 8.210 nan 0.000 0.458 114 I N 6.104 126.698 120.570 0.040 0.000 2.312 114 I HA 0.079 4.249 4.170 0.000 0.000 0.291 114 I C 1.571 177.684 176.117 -0.006 0.000 1.031 114 I CA 0.039 61.329 61.300 -0.018 0.000 1.293 114 I CB 1.141 39.118 38.000 -0.037 0.000 1.403 114 I HN 0.655 nan 8.210 nan 0.000 0.484 115 T N 2.914 117.454 114.554 -0.024 0.000 3.043 115 T HA 0.043 4.393 4.350 0.000 0.000 0.263 115 T C 0.583 175.352 174.700 0.115 0.000 1.094 115 T CA 0.738 62.863 62.100 0.042 0.000 1.127 115 T CB -0.023 68.877 68.868 0.054 0.000 0.905 115 T HN 0.728 nan 8.240 nan 0.000 0.490 116 H N -2.366 116.668 119.070 -0.061 0.000 2.967 116 H HA 0.644 5.201 4.556 0.002 0.000 0.318 116 H C 0.291 175.569 175.328 -0.083 0.000 1.375 116 H CA -0.443 55.557 56.048 -0.081 0.000 1.132 116 H CB 1.212 30.912 29.762 -0.103 0.000 1.848 116 H HN -0.006 nan 8.280 nan 0.000 0.524 117 A N 0.290 123.103 122.820 -0.012 0.000 2.208 117 A HA 0.045 4.365 4.320 0.000 0.000 0.209 117 A C 0.558 178.127 177.584 -0.024 0.000 1.161 117 A CA -0.044 51.960 52.037 -0.055 0.000 0.782 117 A CB -1.120 17.883 19.000 0.005 0.000 0.816 117 A HN 0.688 nan 8.150 nan 0.000 0.477 118 H N -1.696 117.354 119.070 -0.033 0.000 2.929 118 H HA 0.207 4.763 4.556 -0.001 0.000 0.358 118 H C 1.740 176.972 175.328 -0.159 0.000 1.111 118 H CA -0.219 55.836 56.048 0.011 0.000 1.409 118 H CB 0.884 30.758 29.762 0.186 0.000 1.373 118 H HN 0.321 nan 8.280 nan 0.000 0.610 119 A N 2.736 125.596 122.820 0.067 0.000 1.948 119 A HA -0.307 4.013 4.320 0.000 0.000 0.220 119 A C 1.923 179.527 177.584 0.034 0.000 1.177 119 A CA 2.204 54.233 52.037 -0.012 0.000 0.636 119 A CB -0.767 18.375 19.000 0.236 0.000 0.815 119 A HN 0.961 nan 8.150 nan 0.000 0.449 120 D N -1.729 118.733 120.400 0.104 0.000 2.265 120 D HA -0.171 4.469 4.640 0.000 0.000 0.208 120 D C 1.780 177.884 176.300 -0.326 0.000 0.977 120 D CA 1.195 55.172 54.000 -0.038 0.000 0.871 120 D CB -0.046 40.713 40.800 -0.069 0.000 0.925 120 D HN 0.308 nan 8.370 nan 0.000 0.485 121 R N -0.877 119.425 120.500 -0.329 0.000 2.287 121 R HA 0.273 4.613 4.340 0.000 0.000 0.197 121 R C 1.464 177.601 176.300 -0.273 0.000 0.900 121 R CA 0.016 55.892 56.100 -0.372 0.000 1.052 121 R CB -0.261 29.707 30.300 -0.552 0.000 1.117 121 R HN 0.267 nan 8.270 nan 0.000 0.568 122 I N 0.778 121.166 120.570 -0.303 0.000 3.883 122 I HA 0.171 4.341 4.170 0.000 0.000 0.326 122 I C 1.632 177.568 176.117 -0.300 0.000 1.283 122 I CA 0.206 61.313 61.300 -0.322 0.000 1.161 122 I CB 0.045 37.761 38.000 -0.475 0.000 1.012 122 I HN 0.132 nan 8.210 nan 0.000 0.421 123 G N 0.431 109.112 108.800 -0.199 0.000 2.485 123 G HA2 -0.239 3.721 3.960 0.000 0.000 0.221 123 G HA3 -0.239 3.721 3.960 0.000 0.000 0.221 123 G C 1.477 176.418 174.900 0.067 0.000 1.115 123 G CA 0.641 45.734 45.100 -0.012 0.000 0.751 123 G HN 0.524 nan 8.290 nan 0.000 0.567 124 G N -0.119 108.694 108.800 0.023 0.000 3.371 124 G HA2 0.247 4.207 3.960 0.000 0.000 0.248 124 G HA3 0.247 4.207 3.960 0.000 0.000 0.248 124 G C 1.257 176.171 174.900 0.024 0.000 1.161 124 G CA 0.101 45.224 45.100 0.037 0.000 0.796 124 G HN 0.309 nan 8.290 nan 0.000 0.539 125 I N 0.672 121.256 120.570 0.023 0.000 2.264 125 I HA -0.092 4.078 4.170 0.000 0.000 0.248 125 I C 2.488 178.630 176.117 0.041 0.000 1.111 125 I CA 1.537 62.851 61.300 0.022 0.000 1.382 125 I CB 0.046 38.063 38.000 0.029 0.000 1.060 125 I HN 0.175 nan 8.210 nan 0.000 0.418 126 K N -0.517 119.924 120.400 0.069 0.000 2.063 126 K HA -0.192 4.128 4.320 0.000 0.000 0.208 126 K C 1.978 178.597 176.600 0.031 0.000 1.048 126 K CA 2.047 58.366 56.287 0.054 0.000 0.928 126 K CB -0.267 32.272 32.500 0.063 0.000 0.713 126 K HN 0.367 nan 8.250 nan 0.000 0.442 127 T N 2.028 116.600 114.554 0.029 0.000 2.708 127 T HA -0.127 4.224 4.350 0.000 0.000 0.266 127 T C 1.787 176.489 174.700 0.003 0.000 1.037 127 T CA 1.458 63.566 62.100 0.015 0.000 1.146 127 T CB -0.155 68.721 68.868 0.014 0.000 0.865 127 T HN 0.165 nan 8.240 nan 0.000 0.435 128 L N 0.558 121.779 121.223 -0.002 0.000 2.017 128 L HA -0.127 4.213 4.340 0.000 0.000 0.208 128 L C 2.781 179.643 176.870 -0.013 0.000 1.073 128 L CA 1.201 56.032 54.840 -0.015 0.000 0.745 128 L CB -0.602 41.442 42.059 -0.024 0.000 0.894 128 L HN 0.138 nan 8.230 nan 0.000 0.432 129 K N 0.744 121.141 120.400 -0.006 0.000 2.057 129 K HA -0.197 4.123 4.320 0.000 0.000 0.207 129 K C 1.852 178.450 176.600 -0.003 0.000 1.049 129 K CA 1.772 58.056 56.287 -0.006 0.000 0.931 129 K CB -0.463 32.039 32.500 0.003 0.000 0.714 129 K HN 0.596 nan 8.250 nan 0.000 0.440 130 E N 1.034 121.235 120.200 0.002 0.000 2.274 130 E HA -0.089 4.261 4.350 0.000 0.000 0.194 130 E C 0.720 177.320 176.600 -0.001 0.000 0.996 130 E CA 0.334 56.736 56.400 0.002 0.000 0.840 130 E CB 0.099 29.802 29.700 0.006 0.000 0.772 130 E HN 0.145 nan 8.360 nan 0.000 0.491 134 I N 1.697 122.255 120.570 -0.021 0.000 2.342 134 I HA 0.265 4.435 4.170 0.000 0.000 0.291 134 I C 0.310 176.397 176.117 -0.050 0.000 1.010 134 I CA -0.544 60.739 61.300 -0.028 0.000 1.308 134 I CB 1.394 39.375 38.000 -0.031 0.000 1.400 134 I HN -0.120 nan 8.210 nan 0.000 0.488 135 K N 5.487 125.850 120.400 -0.063 0.000 2.379 135 K HA 0.391 4.711 4.320 0.000 0.000 0.284 135 K C -0.121 176.331 176.600 -0.247 0.000 1.044 135 K CA -0.243 55.943 56.287 -0.168 0.000 0.974 135 K CB 0.790 33.177 32.500 -0.189 0.000 0.962 135 K HN 0.691 nan 8.250 nan 0.000 0.474 136 A N 5.110 127.781 122.820 -0.249 0.000 2.322 136 A HA 0.208 4.528 4.320 0.000 0.000 0.327 136 A C -0.729 176.732 177.584 -0.206 0.000 1.394 136 A CA -0.789 51.148 52.037 -0.167 0.000 0.921 136 A CB 0.131 19.080 19.000 -0.084 0.000 1.153 136 A HN 0.662 nan 8.150 nan 0.000 0.523 137 H N 1.623 120.713 119.070 0.033 0.000 2.582 137 H HA 0.572 5.125 4.556 -0.005 0.000 0.345 137 H C 0.420 175.765 175.328 0.028 0.000 1.104 137 H CA 0.880 56.957 56.048 0.047 0.000 1.390 137 H CB 1.514 31.330 29.762 0.091 0.000 1.461 137 H HN 0.828 nan 8.280 nan 0.000 0.551 138 S N 0.757 116.536 115.700 0.132 0.000 2.611 138 S HA 0.251 4.721 4.470 0.000 0.000 0.268 138 S C -0.183 174.443 174.600 0.043 0.000 1.156 138 S CA -0.886 57.354 58.200 0.066 0.000 0.817 138 S CB 1.155 64.366 63.200 0.019 0.000 1.122 138 S HN 0.671 nan 8.310 nan 0.000 0.466 139 T N -0.885 113.671 114.554 0.002 0.000 2.788 139 T HA 0.645 4.995 4.350 0.000 0.000 0.287 139 T C 1.665 176.337 174.700 -0.048 0.000 1.007 139 T CA -0.200 61.876 62.100 -0.039 0.000 1.005 139 T CB 0.435 69.230 68.868 -0.122 0.000 1.012 139 T HN 1.460 nan 8.240 nan 0.000 0.530 140 A N 0.605 123.389 122.820 -0.060 0.000 1.933 140 A HA 0.024 4.344 4.320 0.000 0.000 0.218 140 A C 2.139 179.682 177.584 -0.068 0.000 1.175 140 A CA 1.400 53.406 52.037 -0.051 0.000 0.628 140 A CB -0.973 17.998 19.000 -0.049 0.000 0.814 140 A HN 0.799 nan 8.150 nan 0.000 0.444 141 L N -0.307 120.847 121.223 -0.116 0.000 2.056 141 L HA -0.085 4.255 4.340 0.000 0.000 0.207 141 L C 2.396 179.217 176.870 -0.082 0.000 1.078 141 L CA 2.728 57.496 54.840 -0.120 0.000 0.749 141 L CB -1.082 40.852 42.059 -0.208 0.000 0.901 141 L HN 0.343 nan 8.230 nan 0.000 0.433 142 T N -0.156 114.349 114.554 -0.081 0.000 2.746 142 T HA -0.134 4.216 4.350 0.000 0.000 0.267 142 T C 1.896 176.584 174.700 -0.021 0.000 1.039 142 T CA 1.291 63.365 62.100 -0.044 0.000 1.142 142 T CB -0.446 68.400 68.868 -0.036 0.000 0.866 142 T HN 0.526 nan 8.240 nan 0.000 0.444 143 A N 1.967 124.775 122.820 -0.019 0.000 1.898 143 A HA -0.140 4.180 4.320 0.000 0.000 0.216 143 A C 2.179 179.770 177.584 0.011 0.000 1.181 143 A CA 1.988 54.024 52.037 -0.002 0.000 0.620 143 A CB -0.557 18.441 19.000 -0.004 0.000 0.819 143 A HN 0.716 nan 8.150 nan 0.000 0.442 144 E N 0.411 120.611 120.200 -0.001 0.000 2.077 144 E HA -0.154 4.196 4.350 0.000 0.000 0.193 144 E C 1.725 178.341 176.600 0.027 0.000 0.989 144 E CA 1.531 57.935 56.400 0.007 0.000 0.800 144 E CB -0.655 29.040 29.700 -0.009 0.000 0.746 144 E HN 0.539 nan 8.360 nan 0.000 0.452 145 L N 0.451 121.689 121.223 0.025 0.000 2.093 145 L HA -0.039 4.301 4.340 0.000 0.000 0.208 145 L C 2.726 179.653 176.870 0.096 0.000 1.085 145 L CA 0.940 55.812 54.840 0.053 0.000 0.755 145 L CB -0.608 41.474 42.059 0.038 0.000 0.904 145 L HN 0.341 nan 8.230 nan 0.000 0.435 146 A N 0.581 123.453 122.820 0.087 0.000 1.877 146 A HA -0.279 4.041 4.320 0.000 0.000 0.216 146 A C 2.393 180.095 177.584 0.197 0.000 1.186 146 A CA 2.177 54.306 52.037 0.153 0.000 0.620 146 A CB -0.498 18.553 19.000 0.086 0.000 0.822 146 A HN 0.372 nan 8.150 nan 0.000 0.443 147 K N -0.046 120.422 120.400 0.113 0.000 2.032 147 K HA -0.220 4.100 4.320 0.000 0.000 0.209 147 K C 2.146 178.789 176.600 0.070 0.000 1.048 147 K CA 1.955 58.291 56.287 0.081 0.000 0.927 147 K CB -0.254 32.275 32.500 0.048 0.000 0.712 147 K HN 0.389 nan 8.250 nan 0.000 0.441 148 K N 0.336 120.778 120.400 0.070 0.000 2.113 148 K HA -0.128 4.192 4.320 0.000 0.000 0.208 148 K C 1.225 177.868 176.600 0.071 0.000 1.047 148 K CA 1.636 57.959 56.287 0.060 0.000 0.928 148 K CB 0.002 32.538 32.500 0.060 0.000 0.716 148 K HN 0.251 nan 8.250 nan 0.000 0.446 149 N N 0.239 119.012 118.700 0.122 0.000 2.322 149 N HA 0.049 4.789 4.740 0.000 0.000 0.194 149 N C 0.202 175.714 175.510 0.003 0.000 1.126 149 N CA 0.824 53.956 53.050 0.137 0.000 0.845 149 N CB 0.932 39.591 38.487 0.287 0.000 0.976 149 N HN 0.399 nan 8.380 nan 0.000 0.475 168 E N 1.646 121.958 120.200 0.187 0.000 2.418 168 E HA 0.086 4.436 4.350 0.000 0.000 0.261 168 E C -0.798 175.860 176.600 0.096 0.000 1.070 168 E CA -0.050 56.411 56.400 0.101 0.000 0.931 168 E CB 0.622 30.368 29.700 0.076 0.000 0.954 168 E HN 0.522 nan 8.360 nan 0.000 0.439 169 E N 3.134 123.367 120.200 0.055 0.000 2.283 169 E HA 0.220 4.571 4.350 0.000 0.000 0.278 169 E C -1.906 174.702 176.600 0.012 0.000 1.027 169 E CA -1.654 54.769 56.400 0.037 0.000 0.843 169 E CB 0.888 30.604 29.700 0.026 0.000 1.062 169 E HN 0.266 nan 8.360 nan 0.000 0.401 170 P HA 0.071 nan 4.420 nan 0.000 0.289 170 P C 0.583 177.870 177.300 -0.021 0.000 1.299 170 P CA -0.304 62.783 63.100 -0.022 0.000 0.766 170 P CB 0.921 32.608 31.700 -0.021 0.000 1.226 171 L N -1.245 119.955 121.223 -0.038 0.000 2.141 171 L HA -0.002 4.338 4.340 0.000 0.000 0.209 171 L C 1.740 178.613 176.870 0.005 0.000 1.094 171 L CA 1.442 56.268 54.840 -0.024 0.000 0.763 171 L CB -1.286 40.742 42.059 -0.051 0.000 0.908 171 L HN 0.723 nan 8.230 nan 0.000 0.437 172 G N 0.623 109.432 108.800 0.014 0.000 2.198 172 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 172 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 172 G C 0.474 175.389 174.900 0.025 0.000 1.025 172 G CA 0.640 45.747 45.100 0.011 0.000 0.769 172 G HN 0.603 nan 8.290 nan 0.000 0.507 173 D N -0.675 119.760 120.400 0.059 0.000 2.354 173 D HA 0.072 4.712 4.640 0.000 0.000 0.209 173 D C 1.300 177.644 176.300 0.073 0.000 1.015 173 D CA -0.061 53.984 54.000 0.075 0.000 0.867 173 D CB 0.010 40.887 40.800 0.129 0.000 0.933 173 D HN 0.495 nan 8.370 nan 0.000 0.520 174 L N 1.318 122.585 121.223 0.073 0.000 2.349 174 L HA 0.199 4.539 4.340 0.000 0.000 0.275 174 L C 0.880 177.772 176.870 0.036 0.000 1.115 174 L CA -0.539 54.340 54.840 0.064 0.000 0.820 174 L CB 1.105 43.211 42.059 0.079 0.000 1.135 174 L HN -0.131 nan 8.230 nan 0.000 0.445 175 Q N 1.074 120.903 119.800 0.047 0.000 2.386 175 Q HA 0.296 4.636 4.340 0.000 0.000 0.172 175 Q C 1.186 177.230 176.000 0.072 0.000 1.009 175 Q CA -0.445 55.382 55.803 0.040 0.000 1.039 175 Q CB 0.222 28.987 28.738 0.045 0.000 1.544 175 Q HN 0.571 nan 8.270 nan 0.000 0.515 176 T N -0.161 114.450 114.554 0.095 0.000 2.746 176 T HA 0.012 4.362 4.350 0.000 0.000 0.267 176 T C 0.549 175.407 174.700 0.264 0.000 1.039 176 T CA 0.867 63.070 62.100 0.172 0.000 1.142 176 T CB 0.118 69.088 68.868 0.171 0.000 0.866 176 T HN 0.185 nan 8.240 nan 0.000 0.444 177 V N 1.439 121.481 119.914 0.212 0.000 2.525 177 V HA 0.478 4.598 4.120 0.000 0.000 0.299 177 V C -0.552 175.622 176.094 0.134 0.000 1.034 177 V CA -0.730 61.701 62.300 0.218 0.000 0.863 177 V CB 2.053 33.968 31.823 0.153 0.000 0.999 177 V HN 0.136 nan 8.190 nan 0.000 0.423 178 T N 4.289 118.923 114.554 0.133 0.000 2.886 178 T HA 0.458 4.808 4.350 0.000 0.000 0.292 178 T C -0.675 174.067 174.700 0.069 0.000 1.012 178 T CA -0.646 61.502 62.100 0.080 0.000 0.982 178 T CB 1.394 70.302 68.868 0.066 0.000 1.018 178 T HN 0.563 nan 8.240 nan 0.000 0.451 179 N N 3.109 121.825 118.700 0.027 0.000 2.417 179 N HA 0.530 5.270 4.740 0.000 0.000 0.274 179 N C -1.067 174.401 175.510 -0.070 0.000 0.987 179 N CA -0.388 52.667 53.050 0.009 0.000 0.912 179 N CB 1.831 40.328 38.487 0.016 0.000 1.177 179 N HN 0.445 nan 8.380 nan 0.000 0.490 180 L N 1.328 122.479 121.223 -0.121 0.000 2.333 180 L HA 0.573 4.913 4.340 0.000 0.000 0.269 180 L C -0.041 176.597 176.870 -0.386 0.000 1.010 180 L CA -0.816 53.822 54.840 -0.338 0.000 0.818 180 L CB 1.802 43.593 42.059 -0.446 0.000 1.306 180 L HN 0.252 nan 8.230 nan 0.000 0.430 181 K N 1.423 121.476 120.400 -0.578 0.000 2.541 181 K HA 0.577 4.897 4.320 0.000 0.000 0.250 181 K C -1.828 174.449 176.600 -0.537 0.000 0.950 181 K CA -0.239 55.821 56.287 -0.379 0.000 0.805 181 K CB 1.102 33.483 32.500 -0.197 0.000 1.166 181 K HN 0.277 nan 8.250 nan 0.000 0.430 182 F N 3.775 123.716 119.950 -0.015 0.000 2.434 182 F HA 0.468 4.997 4.527 0.003 0.000 0.355 182 F C 1.080 176.878 175.800 -0.004 0.000 1.115 182 F CA 0.018 58.012 58.000 -0.009 0.000 1.010 182 F CB 1.557 40.550 39.000 -0.011 0.000 1.234 182 F HN 0.837 nan 8.300 nan 0.000 0.439 183 G N 3.228 112.107 108.800 0.132 0.000 2.561 183 G HA2 -0.372 3.588 3.960 0.000 0.000 0.289 183 G HA3 -0.372 3.588 3.960 0.000 0.000 0.289 183 G C 0.865 175.797 174.900 0.053 0.000 1.169 183 G CA 0.475 45.624 45.100 0.083 0.000 0.980 183 G HN 0.604 nan 8.290 nan 0.000 0.550 184 N N 0.366 119.098 118.700 0.053 0.000 2.236 184 N HA 0.164 4.904 4.740 0.000 0.000 0.196 184 N C 0.833 176.364 175.510 0.035 0.000 1.114 184 N CA 0.104 53.171 53.050 0.029 0.000 0.859 184 N CB -0.011 38.488 38.487 0.020 0.000 0.982 184 N HN 0.478 nan 8.380 nan 0.000 0.493 185 M N 2.112 121.763 119.600 0.085 0.000 2.143 185 M HA 0.169 4.649 4.480 0.000 0.000 0.348 185 M C -0.767 175.596 176.300 0.106 0.000 1.375 185 M CA 0.058 55.429 55.300 0.118 0.000 1.124 185 M CB 0.370 33.075 32.600 0.175 0.000 1.669 185 M HN -0.240 nan 8.290 nan 0.000 0.469 186 K N 3.935 124.357 120.400 0.038 0.000 2.172 186 K HA 0.659 4.979 4.320 0.000 0.000 0.276 186 K C -1.318 175.315 176.600 0.054 0.000 1.013 186 K CA -0.723 55.571 56.287 0.012 0.000 0.913 186 K CB 1.463 33.943 32.500 -0.033 0.000 1.055 186 K HN 0.527 nan 8.250 nan 0.000 0.461 187 V N 2.381 122.343 119.914 0.081 0.000 2.638 187 V HA 0.252 4.372 4.120 0.000 0.000 0.306 187 V C -0.703 175.465 176.094 0.125 0.000 1.052 187 V CA -0.839 61.540 62.300 0.131 0.000 0.885 187 V CB 1.766 33.745 31.823 0.260 0.000 0.999 187 V HN 0.787 nan 8.190 nan 0.000 0.424 188 E N 2.679 122.990 120.200 0.185 0.000 2.187 188 E HA 0.645 4.995 4.350 0.000 0.000 0.268 188 E C -0.576 176.178 176.600 0.257 0.000 0.896 188 E CA -0.467 56.070 56.400 0.229 0.000 0.766 188 E CB 1.851 31.754 29.700 0.337 0.000 1.142 188 E HN 0.840 nan 8.360 nan 0.000 0.408 189 T N 1.268 115.958 114.554 0.227 0.000 2.859 189 T HA 0.589 4.939 4.350 0.000 0.000 0.281 189 T C -0.762 174.149 174.700 0.352 0.000 1.005 189 T CA -0.735 61.515 62.100 0.250 0.000 1.025 189 T CB 0.910 69.884 68.868 0.177 0.000 0.977 189 T HN 0.336 nan 8.240 nan 0.000 0.458 190 F N 3.264 123.313 119.950 0.166 0.000 2.557 190 F HA 0.534 5.060 4.527 -0.001 0.000 0.316 190 F C -1.852 174.041 175.800 0.155 0.000 1.141 190 F CA -2.214 55.877 58.000 0.151 0.000 0.922 190 F CB 1.647 40.751 39.000 0.174 0.000 1.194 190 F HN 0.783 nan 8.300 nan 0.000 0.443 191 Y N 9.469 129.528 120.300 -0.401 0.000 2.404 191 Y HA 0.484 5.034 4.550 -0.000 0.000 0.344 191 Y C -2.008 173.278 175.900 -1.023 0.000 0.970 191 Y CA -2.814 54.984 58.100 -0.503 0.000 1.180 191 Y CB 1.203 39.507 38.460 -0.260 0.000 1.138 191 Y HN 0.452 nan 8.280 nan 0.000 0.510 192 P HA 0.286 nan 4.420 nan 0.000 0.257 192 P C 0.120 176.854 177.300 -0.943 0.000 1.241 192 P CA 1.047 63.406 63.100 -1.235 0.000 0.816 192 P CB 0.765 32.057 31.700 -0.681 0.000 1.150 193 G N 0.240 108.158 108.800 -1.471 0.000 2.353 193 G HA2 -0.078 3.882 3.960 0.000 0.000 0.615 193 G HA3 -0.078 3.882 3.960 0.000 0.000 0.615 193 G C -1.394 173.123 174.900 -0.638 0.000 1.280 193 G CA -1.011 43.511 45.100 -0.964 0.000 1.000 193 G HN 0.075 nan 8.290 nan 0.000 0.516 194 K N -0.033 120.162 120.400 -0.342 0.000 2.258 194 K HA 0.576 4.896 4.320 0.000 0.000 0.264 194 K C 1.007 177.455 176.600 -0.254 0.000 1.007 194 K CA 0.412 56.517 56.287 -0.303 0.000 0.941 194 K CB 1.351 33.528 32.500 -0.538 0.000 0.966 194 K HN 1.156 nan 8.250 nan 0.000 0.480 195 G N 0.147 108.744 108.800 -0.340 0.000 3.504 195 G HA2 -0.132 3.828 3.960 0.000 0.000 0.157 195 G HA3 -0.132 3.828 3.960 0.000 0.000 0.157 195 G C 0.575 174.834 174.900 -1.069 0.000 1.245 195 G CA -0.088 44.575 45.100 -0.727 0.000 1.410 195 G HN 0.739 nan 8.290 nan 0.000 0.731 196 H N 1.285 119.326 119.070 -1.715 0.000 2.352 196 H HA 0.103 4.659 4.556 -0.000 0.000 0.299 196 H C 1.292 176.279 175.328 -0.568 0.000 1.097 196 H CA 2.751 58.066 56.048 -1.222 0.000 1.311 196 H CB -0.068 29.169 29.762 -0.874 0.000 1.377 196 H HN 0.611 nan 8.280 nan 0.000 0.504 197 T N -3.108 111.124 114.554 -0.536 0.000 2.812 197 T HA 0.170 4.521 4.350 0.000 0.000 0.294 197 T C 0.878 175.490 174.700 -0.147 0.000 1.159 197 T CA -0.331 61.565 62.100 -0.340 0.000 1.008 197 T CB 1.580 70.159 68.868 -0.482 0.000 1.289 197 T HN 0.472 nan 8.240 nan 0.000 0.514 198 E N 0.324 120.496 120.200 -0.047 0.000 2.347 198 E HA -0.089 4.262 4.350 0.000 0.000 0.196 198 E C 0.786 177.332 176.600 -0.090 0.000 1.008 198 E CA 1.213 57.490 56.400 -0.205 0.000 0.852 198 E CB -0.177 29.394 29.700 -0.215 0.000 0.783 198 E HN 0.725 nan 8.360 nan 0.000 0.505 199 D N 1.263 121.619 120.400 -0.074 0.000 2.433 199 D HA -0.091 4.549 4.640 0.000 0.000 0.211 199 D C -0.148 176.181 176.300 0.048 0.000 1.114 199 D CA -0.425 53.531 54.000 -0.074 0.000 0.837 199 D CB -0.807 39.929 40.800 -0.105 0.000 0.984 199 D HN 0.325 nan 8.370 nan 0.000 0.505 200 N N 1.825 120.538 118.700 0.021 0.000 2.357 200 N HA 0.041 4.781 4.740 0.000 0.000 0.257 200 N C 0.475 176.040 175.510 0.092 0.000 1.250 200 N CA 0.007 53.061 53.050 0.006 0.000 0.862 200 N CB 0.818 39.201 38.487 -0.174 0.000 1.066 200 N HN 0.302 nan 8.380 nan 0.000 0.468 201 I N -1.801 118.823 120.570 0.089 0.000 2.910 201 I HA 0.678 4.849 4.170 0.000 0.000 0.310 201 I C -0.112 176.051 176.117 0.076 0.000 1.043 201 I CA -1.382 59.975 61.300 0.095 0.000 1.053 201 I CB 1.868 39.944 38.000 0.126 0.000 1.242 201 I HN 0.408 nan 8.210 nan 0.000 0.452 202 V N 1.675 121.658 119.914 0.115 0.000 3.019 202 V HA 0.816 4.936 4.120 0.000 0.000 0.317 202 V C -0.506 175.708 176.094 0.200 0.000 1.094 202 V CA -0.697 61.694 62.300 0.152 0.000 1.000 202 V CB 1.685 33.626 31.823 0.197 0.000 1.060 202 V HN 0.661 nan 8.190 nan 0.000 0.443 203 V N 2.201 122.214 119.914 0.166 0.000 2.656 203 V HA 0.515 4.635 4.120 0.000 0.000 0.307 203 V C -0.968 175.240 176.094 0.189 0.000 1.051 203 V CA -0.362 62.043 62.300 0.175 0.000 0.893 203 V CB 1.928 33.819 31.823 0.114 0.000 0.999 203 V HN 1.082 nan 8.190 nan 0.000 0.426 204 W N 6.016 127.270 121.300 -0.075 0.000 2.702 204 W HA 0.743 5.404 4.660 0.001 0.000 0.331 204 W C -1.927 174.548 176.519 -0.074 0.000 1.049 204 W CA -0.653 56.565 57.345 -0.212 0.000 1.230 204 W CB 1.712 30.899 29.460 -0.455 0.000 1.408 204 W HN 0.467 nan 8.180 nan 0.000 0.492 210 Q N -0.209 119.306 119.800 -0.475 0.000 2.403 210 Q HA 0.178 4.519 4.340 0.000 0.000 0.203 210 Q C -0.249 175.250 176.000 -0.835 0.000 0.932 210 Q CA 0.744 56.163 55.803 -0.639 0.000 0.945 210 Q CB 0.110 28.370 28.738 -0.796 0.000 1.045 210 Q HN 0.448 nan 8.270 nan 0.000 0.511 216 I N 0.912 121.110 120.570 -0.620 0.000 2.354 216 I HA 0.413 4.583 4.170 0.000 0.000 0.292 216 I C -0.622 175.401 176.117 -0.157 0.000 0.989 216 I CA -0.984 60.166 61.300 -0.251 0.000 1.188 216 I CB 1.650 39.547 38.000 -0.171 0.000 1.342 216 I HN -0.014 nan 8.210 nan 0.000 0.457 217 L N 8.231 129.508 121.223 0.091 0.000 2.305 217 L HA 0.511 4.851 4.340 0.000 0.000 0.284 217 L C -0.756 176.164 176.870 0.083 0.000 1.013 217 L CA -0.379 54.575 54.840 0.190 0.000 0.819 217 L CB 1.610 43.808 42.059 0.232 0.000 1.227 217 L HN 0.283 nan 8.230 nan 0.000 0.417 218 V N 5.994 125.948 119.914 0.067 0.000 2.348 218 V HA 0.364 4.484 4.120 0.000 0.000 0.270 218 V C 1.150 177.273 176.094 0.048 0.000 1.037 218 V CA 0.259 62.576 62.300 0.027 0.000 0.872 218 V CB 0.723 32.550 31.823 0.007 0.000 1.002 218 V HN 0.969 nan 8.190 nan 0.000 0.464 219 G N 3.024 111.846 108.800 0.037 0.000 2.603 219 G HA2 0.420 4.380 3.960 0.000 0.000 0.214 219 G HA3 0.420 4.380 3.960 0.000 0.000 0.214 219 G C 0.894 175.804 174.900 0.018 0.000 1.140 219 G CA 0.684 45.816 45.100 0.053 0.000 0.800 219 G HN 1.306 nan 8.290 nan 0.000 0.533 220 G N -0.812 107.971 108.800 -0.028 0.000 2.601 220 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 220 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 220 G C 0.986 175.831 174.900 -0.090 0.000 1.294 220 G CA 0.092 45.152 45.100 -0.066 0.000 0.912 220 G HN 0.626 nan 8.290 nan 0.000 0.574 221 C N -0.182 119.025 119.300 -0.156 0.000 2.491 221 C HA 0.158 4.618 4.460 0.000 0.000 0.277 221 C C 2.882 177.753 174.990 -0.198 0.000 1.455 221 C CA 1.099 59.935 59.018 -0.304 0.000 1.758 221 C CB -1.471 25.806 27.740 -0.770 0.000 1.745 221 C HN 0.639 nan 8.230 nan 0.000 0.558 222 L N 0.801 121.966 121.223 -0.097 0.000 2.201 222 L HA 0.076 4.416 4.340 0.000 0.000 0.212 222 L C 0.638 177.732 176.870 0.372 0.000 1.105 222 L CA 1.728 56.605 54.840 0.062 0.000 0.775 222 L CB 0.015 42.057 42.059 -0.027 0.000 0.913 222 L HN 0.144 nan 8.230 nan 0.000 0.440 223 V N 1.198 121.233 119.914 0.201 0.000 2.448 223 V HA 0.393 4.513 4.120 0.000 0.000 0.295 223 V C -0.239 175.947 176.094 0.153 0.000 1.025 223 V CA -1.068 61.342 62.300 0.183 0.000 0.859 223 V CB 1.484 33.383 31.823 0.127 0.000 0.988 223 V HN -0.040 nan 8.190 nan 0.000 0.431 224 K N 2.428 122.916 120.400 0.146 0.000 2.110 224 K HA 0.542 4.862 4.320 0.000 0.000 0.263 224 K C 0.373 177.097 176.600 0.206 0.000 0.975 224 K CA -0.260 56.119 56.287 0.153 0.000 0.895 224 K CB 1.855 34.398 32.500 0.071 0.000 1.060 224 K HN 0.832 nan 8.250 nan 0.000 0.448 225 S N -0.681 115.132 115.700 0.187 0.000 2.645 225 S HA 0.068 4.538 4.470 0.000 0.000 0.266 225 S C 1.438 176.115 174.600 0.128 0.000 1.258 225 S CA 0.016 58.298 58.200 0.138 0.000 0.990 225 S CB 0.684 63.944 63.200 0.100 0.000 0.967 225 S HN 0.636 nan 8.310 nan 0.000 0.556 226 T N -0.956 113.568 114.554 -0.049 0.000 2.803 226 T HA -0.169 4.181 4.350 0.000 0.000 0.269 226 T C 1.939 176.543 174.700 -0.161 0.000 1.052 226 T CA 1.557 63.471 62.100 -0.309 0.000 1.136 226 T CB -1.311 67.428 68.868 -0.215 0.000 0.864 226 T HN 0.874 nan 8.240 nan 0.000 0.467 227 S N 1.986 117.677 115.700 -0.015 0.000 2.447 227 S HA 0.330 4.800 4.470 0.000 0.000 0.233 227 S C 1.215 175.866 174.600 0.085 0.000 1.006 227 S CA 0.102 58.318 58.200 0.028 0.000 0.957 227 S CB -0.745 62.478 63.200 0.038 0.000 0.773 227 S HN 0.858 nan 8.310 nan 0.000 0.507 228 A N 1.758 124.670 122.820 0.154 0.000 2.451 228 A HA 0.449 4.769 4.320 0.000 0.000 0.266 228 A C 0.922 178.618 177.584 0.187 0.000 1.119 228 A CA -0.530 51.603 52.037 0.159 0.000 0.786 228 A CB 0.279 19.371 19.000 0.153 0.000 1.061 228 A HN 0.224 nan 8.150 nan 0.000 0.503 229 K N 1.588 122.048 120.400 0.101 0.000 2.358 229 K HA 0.123 4.443 4.320 0.000 0.000 0.197 229 K C -0.084 176.527 176.600 0.018 0.000 1.025 229 K CA 0.425 56.759 56.287 0.078 0.000 1.104 229 K CB 0.342 32.879 32.500 0.061 0.000 0.855 229 K HN 0.943 nan 8.250 nan 0.000 0.531 230 D N -1.224 119.178 120.400 0.004 0.000 2.652 230 D HA 0.139 4.779 4.640 0.000 0.000 0.285 230 D C 0.544 176.823 176.300 -0.036 0.000 1.173 230 D CA -0.689 53.298 54.000 -0.022 0.000 0.981 230 D CB 0.946 41.752 40.800 0.010 0.000 1.440 230 D HN -0.212 nan 8.370 nan 0.000 0.485 231 L N 0.124 121.325 121.223 -0.037 0.000 2.591 231 L HA 0.247 4.587 4.340 0.000 0.000 0.228 231 L C 1.631 178.579 176.870 0.130 0.000 1.133 231 L CA 0.708 55.541 54.840 -0.012 0.000 0.880 231 L CB -0.829 41.183 42.059 -0.078 0.000 1.033 231 L HN 0.851 nan 8.230 nan 0.000 0.450 232 G N 1.115 109.973 108.800 0.097 0.000 2.547 232 G HA2 -0.405 3.555 3.960 0.000 0.000 0.271 232 G HA3 -0.405 3.555 3.960 0.000 0.000 0.271 232 G C 0.078 175.073 174.900 0.158 0.000 1.209 232 G CA 0.162 45.329 45.100 0.112 0.000 0.959 232 G HN 0.423 nan 8.290 nan 0.000 0.563 233 N N 0.881 119.679 118.700 0.164 0.000 2.406 233 N HA 0.309 5.049 4.740 0.000 0.000 0.265 233 N C 1.146 176.771 175.510 0.191 0.000 1.203 233 N CA 0.737 53.901 53.050 0.188 0.000 0.945 233 N CB 0.854 39.408 38.487 0.113 0.000 1.165 233 N HN 1.442 nan 8.380 nan 0.000 0.485 234 V N 1.586 121.596 119.914 0.160 0.000 3.271 234 V HA 0.431 4.551 4.120 0.000 0.000 0.327 234 V C 1.598 177.724 176.094 0.053 0.000 1.389 234 V CA 0.349 62.728 62.300 0.132 0.000 1.156 234 V CB -0.460 31.460 31.823 0.161 0.000 1.103 234 V HN 0.502 nan 8.190 nan 0.000 0.453 235 A N 0.840 123.698 122.820 0.065 0.000 1.940 235 A HA -0.158 4.162 4.320 0.000 0.000 0.219 235 A C 1.637 179.218 177.584 -0.004 0.000 1.176 235 A CA 2.199 54.261 52.037 0.042 0.000 0.631 235 A CB -0.364 18.683 19.000 0.078 0.000 0.814 235 A HN 0.598 nan 8.150 nan 0.000 0.446 236 D N -0.896 119.500 120.400 -0.007 0.000 2.462 236 D HA 0.442 5.082 4.640 0.000 0.000 0.221 236 D C 0.296 176.494 176.300 -0.170 0.000 1.173 236 D CA 0.510 54.480 54.000 -0.049 0.000 0.831 236 D CB 0.311 41.174 40.800 0.105 0.000 1.001 236 D HN 0.416 nan 8.370 nan 0.000 0.499 237 A N 0.218 122.926 122.820 -0.187 0.000 2.279 237 A HA 0.511 4.831 4.320 0.000 0.000 0.303 237 A C -0.967 176.466 177.584 -0.251 0.000 1.108 237 A CA -0.342 51.609 52.037 -0.144 0.000 0.830 237 A CB 0.542 19.565 19.000 0.039 0.000 1.106 237 A HN 0.072 nan 8.150 nan 0.000 0.493 238 Y N 1.568 121.871 120.300 0.006 0.000 2.805 238 Y HA 0.307 4.857 4.550 -0.000 0.000 0.339 238 Y C 1.328 177.339 175.900 0.186 0.000 1.012 238 Y CA -0.507 57.628 58.100 0.058 0.000 1.262 238 Y CB 1.072 39.532 38.460 0.000 0.000 1.100 238 Y HN 0.492 nan 8.280 nan 0.000 0.559 239 V N -1.356 118.719 119.914 0.268 0.000 2.594 239 V HA -0.217 3.903 4.120 0.000 0.000 0.253 239 V C 1.500 177.720 176.094 0.208 0.000 1.069 239 V CA 1.912 64.385 62.300 0.288 0.000 1.082 239 V CB -0.047 31.868 31.823 0.153 0.000 0.680 239 V HN 0.583 nan 8.190 nan 0.000 0.469 240 N N 1.280 120.081 118.700 0.168 0.000 2.109 240 N HA -0.117 4.624 4.740 0.000 0.000 0.188 240 N C 1.842 177.438 175.510 0.143 0.000 1.034 240 N CA 1.914 55.038 53.050 0.122 0.000 0.846 240 N CB -0.390 38.154 38.487 0.095 0.000 1.010 240 N HN 0.595 nan 8.380 nan 0.000 0.425 241 E N 0.283 120.585 120.200 0.170 0.000 2.204 241 E HA -0.140 4.210 4.350 0.000 0.000 0.195 241 E C 1.514 178.215 176.600 0.169 0.000 0.990 241 E CA 0.263 56.735 56.400 0.120 0.000 0.821 241 E CB -0.196 29.543 29.700 0.064 0.000 0.750 241 E HN 0.407 nan 8.360 nan 0.000 0.477 242 W N 1.125 122.438 121.300 0.021 0.000 2.342 242 W HA -0.147 4.513 4.660 0.001 0.000 0.297 242 W C 1.978 178.488 176.519 -0.016 0.000 1.213 242 W CA 1.578 58.925 57.345 0.003 0.000 1.251 242 W CB -0.567 28.909 29.460 0.026 0.000 1.136 242 W HN 0.026 nan 8.180 nan 0.000 0.526 243 S N -0.495 115.326 115.700 0.202 0.000 2.368 243 S HA -0.156 4.314 4.470 0.000 0.000 0.224 243 S C 1.775 176.419 174.600 0.074 0.000 1.029 243 S CA 1.997 60.245 58.200 0.080 0.000 0.988 243 S CB -0.621 62.593 63.200 0.022 0.000 0.838 243 S HN 0.201 nan 8.310 nan 0.000 0.462 244 T N 2.034 116.625 114.554 0.063 0.000 2.788 244 T HA -0.054 4.296 4.350 0.000 0.000 0.268 244 T C 2.121 176.828 174.700 0.012 0.000 1.044 244 T CA 1.439 63.555 62.100 0.026 0.000 1.139 244 T CB -0.339 68.534 68.868 0.008 0.000 0.867 244 T HN 0.325 nan 8.240 nan 0.000 0.454 245 S N 1.072 116.781 115.700 0.015 0.000 2.368 245 S HA -0.004 4.466 4.470 0.000 0.000 0.225 245 S C 2.020 176.636 174.600 0.028 0.000 1.030 245 S CA 0.667 58.838 58.200 -0.048 0.000 0.999 245 S CB -0.282 62.851 63.200 -0.112 0.000 0.844 245 S HN 0.326 nan 8.310 nan 0.000 0.459 246 I N 1.938 122.578 120.570 0.116 0.000 2.286 246 I HA -0.092 4.078 4.170 0.000 0.000 0.248 246 I C 2.387 178.549 176.117 0.075 0.000 1.115 246 I CA 1.255 62.627 61.300 0.121 0.000 1.392 246 I CB -1.137 36.944 38.000 0.134 0.000 1.065 246 I HN 0.282 nan 8.210 nan 0.000 0.418 247 E N 0.797 121.026 120.200 0.049 0.000 2.153 247 E HA -0.178 4.172 4.350 0.000 0.000 0.194 247 E C 1.821 178.435 176.600 0.023 0.000 0.988 247 E CA 0.773 57.190 56.400 0.027 0.000 0.811 247 E CB -0.330 29.378 29.700 0.014 0.000 0.746 247 E HN 0.500 nan 8.360 nan 0.000 0.466 248 N N 0.523 119.244 118.700 0.034 0.000 2.166 248 N HA -0.110 4.630 4.740 0.000 0.000 0.186 248 N C 2.003 177.582 175.510 0.116 0.000 1.019 248 N CA 0.681 53.770 53.050 0.066 0.000 0.856 248 N CB -0.323 38.207 38.487 0.071 0.000 0.993 248 N HN 0.010 nan 8.380 nan 0.000 0.426 249 V N 1.397 121.405 119.914 0.156 0.000 2.307 249 V HA -0.131 3.989 4.120 0.000 0.000 0.245 249 V C 2.358 178.478 176.094 0.043 0.000 1.045 249 V CA 1.085 63.499 62.300 0.191 0.000 1.024 249 V CB -0.493 31.470 31.823 0.234 0.000 0.651 249 V HN 0.210 nan 8.190 nan 0.000 0.449 250 L N -0.509 120.737 121.223 0.038 0.000 2.083 250 L HA -0.191 4.149 4.340 0.000 0.000 0.209 250 L C 2.573 179.405 176.870 -0.063 0.000 1.083 250 L CA 1.638 56.482 54.840 0.007 0.000 0.752 250 L CB -0.522 41.549 42.059 0.019 0.000 0.899 250 L HN 0.292 nan 8.230 nan 0.000 0.433 251 K N -0.529 119.817 120.400 -0.090 0.000 2.103 251 K HA -0.152 4.168 4.320 0.000 0.000 0.204 251 K C 2.249 178.693 176.600 -0.260 0.000 1.052 251 K CA 0.877 57.084 56.287 -0.133 0.000 0.945 251 K CB -0.062 32.376 32.500 -0.103 0.000 0.722 251 K HN 0.185 nan 8.250 nan 0.000 0.443 252 R N 0.121 120.358 120.500 -0.437 0.000 2.093 252 R HA -0.056 4.284 4.340 0.000 0.000 0.224 252 R C -0.063 175.654 176.300 -0.972 0.000 1.101 252 R CA 1.021 56.620 56.100 -0.836 0.000 0.979 252 R CB 0.288 29.741 30.300 -1.412 0.000 0.877 252 R HN 0.051 nan 8.270 nan 0.000 0.441 253 Y N 0.325 120.370 120.300 -0.425 0.000 2.712 253 Y HA 0.366 4.917 4.550 0.001 0.000 0.328 253 Y C 0.363 176.116 175.900 -0.244 0.000 0.995 253 Y CA -0.978 56.802 58.100 -0.534 0.000 1.283 253 Y CB 1.271 39.197 38.460 -0.890 0.000 1.092 253 Y HN -0.174 nan 8.280 nan 0.000 0.519 254 R N 0.776 121.248 120.500 -0.047 0.000 2.275 254 R HA 0.030 4.370 4.340 0.000 0.000 0.199 254 R C -0.090 176.246 176.300 0.060 0.000 0.989 254 R CA 0.171 56.272 56.100 0.000 0.000 1.016 254 R CB 0.120 30.407 30.300 -0.022 0.000 0.918 254 R HN 0.419 nan 8.270 nan 0.000 0.473 255 N N 0.865 119.637 118.700 0.120 0.000 2.682 255 N HA 0.234 4.974 4.740 0.000 0.000 0.252 255 N C -1.399 174.278 175.510 0.278 0.000 1.081 255 N CA -0.234 52.912 53.050 0.160 0.000 0.844 255 N CB 0.423 38.996 38.487 0.144 0.000 1.167 255 N HN -0.083 nan 8.380 nan 0.000 0.523 256 I N 2.318 123.027 120.570 0.231 0.000 2.362 256 I HA 0.302 4.472 4.170 0.000 0.000 0.289 256 I C 0.897 177.110 176.117 0.160 0.000 0.994 256 I CA -0.778 60.694 61.300 0.287 0.000 1.158 256 I CB 1.570 39.723 38.000 0.255 0.000 1.315 256 I HN 0.379 nan 8.210 nan 0.000 0.451 257 N N 4.245 123.015 118.700 0.115 0.000 2.250 257 N HA 0.121 4.861 4.740 0.000 0.000 0.181 257 N C 0.193 175.724 175.510 0.034 0.000 1.017 257 N CA 0.544 53.624 53.050 0.051 0.000 0.866 257 N CB 0.414 38.910 38.487 0.015 0.000 0.985 257 N HN 0.717 nan 8.380 nan 0.000 0.429 258 A N -0.150 122.691 122.820 0.036 0.000 2.547 258 A HA 0.596 4.916 4.320 0.000 0.000 0.297 258 A C -1.323 176.288 177.584 0.044 0.000 1.056 258 A CA -0.507 51.542 52.037 0.021 0.000 0.688 258 A CB 1.548 20.535 19.000 -0.021 0.000 1.282 258 A HN -0.141 nan 8.150 nan 0.000 0.400 259 V N 2.102 122.043 119.914 0.045 0.000 2.409 259 V HA 0.454 4.574 4.120 0.000 0.000 0.291 259 V C -0.411 175.699 176.094 0.026 0.000 1.020 259 V CA -0.560 61.774 62.300 0.056 0.000 0.848 259 V CB 1.648 33.516 31.823 0.075 0.000 0.990 259 V HN 0.693 nan 8.190 nan 0.000 0.430 260 V N 8.227 128.148 119.914 0.012 0.000 2.333 260 V HA 0.355 4.475 4.120 0.000 0.000 0.274 260 V C -1.856 174.230 176.094 -0.015 0.000 1.028 260 V CA -1.510 60.780 62.300 -0.017 0.000 0.851 260 V CB 1.380 33.175 31.823 -0.048 0.000 1.000 260 V HN 0.719 nan 8.190 nan 0.000 0.456 261 P HA 0.190 nan 4.420 nan 0.000 0.276 261 P C 1.042 178.295 177.300 -0.078 0.000 1.261 261 P CA -0.135 62.966 63.100 0.001 0.000 0.800 261 P CB 1.370 33.099 31.700 0.048 0.000 1.066 262 G N -0.085 108.647 108.800 -0.115 0.000 2.450 262 G HA2 -0.105 3.855 3.960 0.000 0.000 0.220 262 G HA3 -0.105 3.855 3.960 0.000 0.000 0.220 262 G C 0.482 174.995 174.900 -0.645 0.000 1.130 262 G CA 0.791 45.683 45.100 -0.348 0.000 0.760 262 G HN 0.636 nan 8.290 nan 0.000 0.557 263 H N -1.197 117.869 119.070 -0.006 0.000 2.894 263 H HA 0.507 5.064 4.556 0.001 0.000 0.367 263 H C 0.548 175.901 175.328 0.042 0.000 1.144 263 H CA -0.179 55.888 56.048 0.032 0.000 1.180 263 H CB 1.604 31.402 29.762 0.059 0.000 1.758 263 H HN 0.531 nan 8.280 nan 0.000 0.541 264 G N 1.933 110.824 108.800 0.152 0.000 2.610 264 G HA2 -0.176 3.784 3.960 0.000 0.000 0.304 264 G HA3 -0.176 3.784 3.960 0.000 0.000 0.304 264 G C -0.400 174.534 174.900 0.057 0.000 1.309 264 G CA -0.760 44.402 45.100 0.103 0.000 0.906 264 G HN 0.499 nan 8.290 nan 0.000 0.521 278 G N 2.276 111.081 108.800 0.009 0.000 3.214 278 G HA2 0.862 4.822 3.960 0.000 0.000 0.188 278 G HA3 0.862 4.822 3.960 0.000 0.000 0.188 278 G C -1.349 173.564 174.900 0.022 0.000 1.126 278 G CA 0.510 45.617 45.100 0.012 0.000 0.796 278 G HN 0.849 nan 8.290 nan 0.000 0.631 279 D N -1.954 118.466 120.400 0.032 0.000 2.989 279 D HA 0.214 4.855 4.640 0.000 0.000 0.284 279 D C 1.320 177.657 176.300 0.061 0.000 1.212 279 D CA -0.215 53.813 54.000 0.047 0.000 1.055 279 D CB 0.289 41.113 40.800 0.039 0.000 1.351 279 D HN 0.550 nan 8.370 nan 0.000 0.611 280 K N -0.410 120.031 120.400 0.068 0.000 2.281 280 K HA -0.047 4.273 4.320 0.000 0.000 0.203 280 K C 1.723 178.361 176.600 0.063 0.000 1.046 280 K CA 1.472 57.802 56.287 0.072 0.000 0.938 280 K CB -0.888 31.653 32.500 0.068 0.000 0.737 280 K HN 0.382 nan 8.250 nan 0.000 0.458 281 G N 1.979 110.809 108.800 0.051 0.000 2.462 281 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 281 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 281 G C 1.479 176.424 174.900 0.075 0.000 1.121 281 G CA 0.691 45.820 45.100 0.048 0.000 0.758 281 G HN 0.225 nan 8.290 nan 0.000 0.559 282 L N -0.347 120.924 121.223 0.080 0.000 2.141 282 L HA 0.036 4.376 4.340 0.000 0.000 0.209 282 L C 2.832 179.781 176.870 0.131 0.000 1.094 282 L CA 0.443 55.355 54.840 0.121 0.000 0.763 282 L CB -0.357 41.762 42.059 0.101 0.000 0.908 282 L HN 0.228 nan 8.230 nan 0.000 0.437 283 L N -0.523 120.760 121.223 0.100 0.000 2.056 283 L HA -0.198 4.142 4.340 0.000 0.000 0.207 283 L C 2.483 179.390 176.870 0.062 0.000 1.078 283 L CA 1.029 55.921 54.840 0.086 0.000 0.749 283 L CB -0.433 41.678 42.059 0.087 0.000 0.901 283 L HN 0.242 nan 8.230 nan 0.000 0.433 284 L N -1.043 120.221 121.223 0.068 0.000 2.093 284 L HA -0.243 4.097 4.340 0.000 0.000 0.208 284 L C 2.691 179.602 176.870 0.069 0.000 1.085 284 L CA 1.232 56.103 54.840 0.052 0.000 0.755 284 L CB -0.913 41.177 42.059 0.051 0.000 0.904 284 L HN 0.421 nan 8.230 nan 0.000 0.435 285 H N 0.130 119.192 119.070 -0.012 0.000 2.353 285 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 285 H C 2.025 177.320 175.328 -0.055 0.000 1.090 285 H CA 1.810 57.843 56.048 -0.025 0.000 1.327 285 H CB 0.376 30.131 29.762 -0.011 0.000 1.383 285 H HN 0.243 nan 8.280 nan 0.000 0.508 286 T N 1.557 116.029 114.554 -0.136 0.000 2.746 286 T HA -0.097 4.253 4.350 0.000 0.000 0.267 286 T C 2.335 176.859 174.700 -0.293 0.000 1.039 286 T CA 1.003 62.938 62.100 -0.275 0.000 1.142 286 T CB -0.224 68.571 68.868 -0.123 0.000 0.866 286 T HN 0.252 nan 8.240 nan 0.000 0.444 287 L N 0.805 121.932 121.223 -0.160 0.000 2.083 287 L HA -0.132 4.208 4.340 0.000 0.000 0.209 287 L C 2.509 179.291 176.870 -0.147 0.000 1.083 287 L CA 1.385 56.142 54.840 -0.138 0.000 0.752 287 L CB -0.479 41.544 42.059 -0.059 0.000 0.899 287 L HN 0.245 nan 8.230 nan 0.000 0.433 288 D N 0.083 120.404 120.400 -0.132 0.000 2.149 288 D HA -0.142 4.498 4.640 0.000 0.000 0.201 288 D C 2.277 178.478 176.300 -0.165 0.000 0.972 288 D CA 0.872 54.807 54.000 -0.108 0.000 0.835 288 D CB 0.064 40.839 40.800 -0.041 0.000 0.966 288 D HN 0.182 nan 8.370 nan 0.000 0.476 289 L N -0.062 120.994 121.223 -0.278 0.000 2.275 289 L HA -0.061 4.279 4.340 0.000 0.000 0.215 289 L C 2.036 178.742 176.870 -0.273 0.000 1.119 289 L CA 0.418 55.081 54.840 -0.295 0.000 0.790 289 L CB -0.163 41.647 42.059 -0.417 0.000 0.919 289 L HN 0.178 nan 8.230 nan 0.000 0.443 290 L N -0.968 120.076 121.223 -0.298 0.000 2.554 290 L HA -0.007 4.333 4.340 0.000 0.000 0.226 290 L C 1.220 178.002 176.870 -0.147 0.000 1.137 290 L CA 0.377 55.056 54.840 -0.269 0.000 0.863 290 L CB -0.126 41.738 42.059 -0.324 0.000 0.985 290 L HN 0.156 nan 8.230 nan 0.000 0.451 291 K N 0.000 120.329 120.400 -0.119 0.000 2.780 291 K HA 0.000 4.320 4.320 0.000 0.000 0.191 291 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 291 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543