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 6nul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMGDEV LEESEFEPFI EEISTKISGK KVALFGSYGW GDGKWMRDFE DATA SEQUENCE ERMNGYGCVV VETPLIVQNE PDEAEQDCIE FGKKIAAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.054 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 1.149 121.596 120.400 0.078 0.000 2.426 2 K HA 0.838 5.158 4.320 -0.001 0.000 0.251 2 K C -1.651 175.043 176.600 0.157 0.000 0.941 2 K CA -0.667 55.684 56.287 0.107 0.000 0.808 2 K CB 2.996 35.559 32.500 0.105 0.000 1.265 2 K HN 0.514 nan 8.250 nan 0.000 0.432 3 I N 2.273 122.963 120.570 0.200 0.000 2.447 3 I HA 0.292 4.461 4.170 -0.001 0.000 0.287 3 I C -0.954 175.383 176.117 0.366 0.000 1.023 3 I CA -1.118 60.369 61.300 0.313 0.000 1.083 3 I CB 2.028 40.205 38.000 0.294 0.000 1.245 3 I HN 0.183 nan 8.210 nan 0.000 0.434 4 V N 7.306 127.454 119.914 0.389 0.000 2.417 4 V HA 0.520 4.639 4.120 -0.001 0.000 0.291 4 V C -0.912 175.426 176.094 0.407 0.000 1.024 4 V CA -0.599 61.854 62.300 0.255 0.000 0.861 4 V CB 1.379 33.238 31.823 0.059 0.000 0.985 4 V HN 0.657 nan 8.190 nan 0.000 0.436 5 Y N 2.374 122.811 120.300 0.228 0.000 2.625 5 Y HA 0.789 5.339 4.550 -0.001 0.000 0.338 5 Y C -1.596 174.434 175.900 0.218 0.000 1.123 5 Y CA -2.042 56.190 58.100 0.221 0.000 1.046 5 Y CB 1.400 39.970 38.460 0.183 0.000 1.299 5 Y HN 0.619 nan 8.280 nan 0.000 0.464 6 W N 2.177 123.490 121.300 0.022 0.000 2.739 6 W HA 0.742 5.401 4.660 -0.001 0.000 0.331 6 W C -1.443 175.132 176.519 0.093 0.000 1.049 6 W CA -0.699 56.636 57.345 -0.017 0.000 1.234 6 W CB 2.249 31.708 29.460 -0.002 0.000 1.404 6 W HN 0.741 nan 8.180 nan 0.000 0.477 7 S N 3.219 118.381 115.700 -0.896 0.000 2.619 7 S HA 0.483 4.952 4.470 -0.001 0.000 0.280 7 S C 0.386 174.201 174.600 -1.309 0.000 1.150 7 S CA -0.018 57.740 58.200 -0.737 0.000 0.978 7 S CB 1.162 64.263 63.200 -0.165 0.000 1.041 7 S HN 0.844 nan 8.310 nan 0.000 0.485 8 G N 1.462 109.603 108.800 -1.100 0.000 2.595 8 G HA2 0.094 4.053 3.960 -0.001 0.000 0.213 8 G HA3 0.094 4.053 3.960 -0.001 0.000 0.213 8 G C 1.032 175.791 174.900 -0.235 0.000 1.141 8 G CA 0.957 45.688 45.100 -0.614 0.000 0.806 8 G HN 0.923 nan 8.290 nan 0.000 0.530 9 T N -4.854 109.589 114.554 -0.185 0.000 3.058 9 T HA 0.432 4.781 4.350 -0.001 0.000 0.278 9 T C 1.555 176.195 174.700 -0.101 0.000 0.974 9 T CA 0.907 62.946 62.100 -0.102 0.000 0.893 9 T CB 0.679 69.514 68.868 -0.055 0.000 1.138 9 T HN 1.285 nan 8.240 nan 0.000 0.529 10 G N 1.551 110.273 108.800 -0.130 0.000 2.184 10 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.206 10 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.206 10 G C 0.728 175.576 174.900 -0.088 0.000 0.995 10 G CA 0.283 45.323 45.100 -0.099 0.000 0.651 10 G HN 0.544 nan 8.290 nan 0.000 0.511 11 N N 0.063 118.714 118.700 -0.082 0.000 2.106 11 N HA -0.050 4.689 4.740 -0.001 0.000 0.188 11 N C 2.118 177.609 175.510 -0.032 0.000 1.029 11 N CA 1.698 54.712 53.050 -0.060 0.000 0.848 11 N CB -0.174 38.274 38.487 -0.066 0.000 1.007 11 N HN 0.337 nan 8.380 nan 0.000 0.423 12 T N 0.595 115.140 114.554 -0.015 0.000 2.867 12 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 12 T C 1.634 176.315 174.700 -0.032 0.000 1.057 12 T CA 0.822 62.965 62.100 0.070 0.000 1.136 12 T CB -0.121 68.801 68.868 0.091 0.000 0.874 12 T HN 0.331 nan 8.240 nan 0.000 0.466 13 E N 1.015 121.107 120.200 -0.181 0.000 2.077 13 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 13 E C 2.182 178.595 176.600 -0.311 0.000 0.989 13 E CA 1.190 57.303 56.400 -0.479 0.000 0.800 13 E CB -0.015 29.550 29.700 -0.224 0.000 0.746 13 E HN 0.181 nan 8.360 nan 0.000 0.452 14 K N 0.535 120.842 120.400 -0.156 0.000 2.057 14 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 14 K C 2.057 178.596 176.600 -0.102 0.000 1.049 14 K CA 1.677 57.898 56.287 -0.110 0.000 0.931 14 K CB -0.209 32.248 32.500 -0.072 0.000 0.714 14 K HN 0.168 nan 8.250 nan 0.000 0.440 15 M N -0.264 119.299 119.600 -0.062 0.000 2.080 15 M HA -0.171 4.308 4.480 -0.001 0.000 0.260 15 M C 2.216 178.403 176.300 -0.188 0.000 1.068 15 M CA 1.874 57.139 55.300 -0.058 0.000 1.109 15 M CB -0.437 32.228 32.600 0.108 0.000 1.342 15 M HN 0.305 nan 8.290 nan 0.000 0.405 16 A N 0.280 123.001 122.820 -0.164 0.000 1.908 16 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 16 A C 1.899 179.368 177.584 -0.191 0.000 1.181 16 A CA 1.925 53.824 52.037 -0.230 0.000 0.627 16 A CB -0.728 18.091 19.000 -0.302 0.000 0.818 16 A HN 0.572 nan 8.150 nan 0.000 0.445 17 E N -0.330 119.765 120.200 -0.174 0.000 2.106 17 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 17 E C 1.934 178.482 176.600 -0.087 0.000 0.984 17 E CA 1.060 57.394 56.400 -0.109 0.000 0.806 17 E CB -0.256 29.386 29.700 -0.096 0.000 0.750 17 E HN 0.633 nan 8.360 nan 0.000 0.458 18 L N 0.625 121.790 121.223 -0.096 0.000 2.109 18 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 18 L C 2.397 179.223 176.870 -0.074 0.000 1.086 18 L CA 0.797 55.594 54.840 -0.072 0.000 0.760 18 L CB -0.264 41.757 42.059 -0.063 0.000 0.910 18 L HN 0.141 nan 8.230 nan 0.000 0.437 19 I N -0.079 120.420 120.570 -0.118 0.000 2.226 19 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 19 I C 2.803 178.870 176.117 -0.083 0.000 1.100 19 I CA 1.174 62.408 61.300 -0.109 0.000 1.374 19 I CB -0.465 37.397 38.000 -0.230 0.000 1.057 19 I HN 0.212 nan 8.210 nan 0.000 0.413 20 A N 0.725 123.498 122.820 -0.078 0.000 1.877 20 A HA -0.276 4.043 4.320 -0.001 0.000 0.216 20 A C 2.395 179.958 177.584 -0.035 0.000 1.186 20 A CA 1.968 53.980 52.037 -0.042 0.000 0.620 20 A CB -0.588 18.396 19.000 -0.026 0.000 0.822 20 A HN 0.343 nan 8.150 nan 0.000 0.443 21 K N -0.697 119.680 120.400 -0.038 0.000 2.074 21 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 21 K C 2.022 178.605 176.600 -0.027 0.000 1.048 21 K CA 1.607 57.876 56.287 -0.029 0.000 0.926 21 K CB -0.557 31.925 32.500 -0.030 0.000 0.713 21 K HN 0.417 nan 8.250 nan 0.000 0.444 22 G N 1.196 109.976 108.800 -0.032 0.000 2.418 22 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 22 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 22 G C 1.513 176.391 174.900 -0.036 0.000 1.158 22 G CA 0.887 45.968 45.100 -0.031 0.000 0.771 22 G HN 0.274 nan 8.290 nan 0.000 0.545 23 I N 0.491 121.035 120.570 -0.043 0.000 2.226 23 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 23 I C 2.644 178.745 176.117 -0.027 0.000 1.100 23 I CA 0.808 62.083 61.300 -0.042 0.000 1.374 23 I CB -0.163 37.812 38.000 -0.041 0.000 1.057 23 I HN 0.159 nan 8.210 nan 0.000 0.413 24 I N 0.494 121.051 120.570 -0.022 0.000 2.252 24 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 24 I C 2.376 178.484 176.117 -0.015 0.000 1.102 24 I CA 1.445 62.736 61.300 -0.015 0.000 1.385 24 I CB -0.419 37.574 38.000 -0.012 0.000 1.064 24 I HN 0.224 nan 8.210 nan 0.000 0.414 25 E N 0.436 120.626 120.200 -0.017 0.000 2.160 25 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 25 E C 2.106 178.697 176.600 -0.015 0.000 0.991 25 E CA 1.259 57.650 56.400 -0.015 0.000 0.810 25 E CB -0.059 29.633 29.700 -0.015 0.000 0.742 25 E HN 0.337 nan 8.360 nan 0.000 0.466 26 S N -0.929 114.759 115.700 -0.019 0.000 2.555 26 S HA 0.045 4.514 4.470 -0.001 0.000 0.230 26 S C 1.280 175.870 174.600 -0.017 0.000 0.978 26 S CA 0.647 58.835 58.200 -0.020 0.000 0.934 26 S CB 0.452 63.635 63.200 -0.028 0.000 0.766 26 S HN 0.545 nan 8.310 nan 0.000 0.533 27 G N 1.115 109.906 108.800 -0.014 0.000 2.159 27 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.227 27 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.227 27 G C -0.161 174.733 174.900 -0.009 0.000 0.986 27 G CA -0.329 44.765 45.100 -0.011 0.000 0.651 27 G HN 0.454 nan 8.290 nan 0.000 0.523 28 K N 0.070 120.463 120.400 -0.011 0.000 2.221 28 K HA 0.547 4.866 4.320 -0.001 0.000 0.243 28 K C -0.949 175.648 176.600 -0.005 0.000 0.968 28 K CA -0.915 55.367 56.287 -0.009 0.000 0.846 28 K CB 1.590 34.083 32.500 -0.012 0.000 1.141 28 K HN 0.096 nan 8.250 nan 0.000 0.434 29 D N 0.890 121.290 120.400 0.000 0.000 2.264 29 D HA 0.390 5.029 4.640 -0.001 0.000 0.249 29 D C -1.558 174.748 176.300 0.010 0.000 1.070 29 D CA -0.318 53.685 54.000 0.005 0.000 0.912 29 D CB 1.350 42.155 40.800 0.008 0.000 1.193 29 D HN 0.172 nan 8.370 nan 0.000 0.427 30 V N 2.780 122.703 119.914 0.015 0.000 3.000 30 V HA 0.459 4.578 4.120 -0.001 0.000 0.300 30 V C -1.748 174.367 176.094 0.035 0.000 1.251 30 V CA -0.721 61.594 62.300 0.025 0.000 0.972 30 V CB 1.965 33.799 31.823 0.018 0.000 1.065 30 V HN 0.734 nan 8.190 nan 0.000 0.431 31 N N 2.424 121.156 118.700 0.052 0.000 2.362 31 N HA 0.697 5.437 4.740 -0.001 0.000 0.298 31 N C -0.820 174.749 175.510 0.098 0.000 1.048 31 N CA -0.506 52.583 53.050 0.063 0.000 0.858 31 N CB 2.026 40.547 38.487 0.058 0.000 1.218 31 N HN 0.823 nan 8.380 nan 0.000 0.488 32 T N -0.632 113.993 114.554 0.117 0.000 2.799 32 T HA 0.648 4.997 4.350 -0.001 0.000 0.286 32 T C -0.200 174.636 174.700 0.228 0.000 0.973 32 T CA -0.612 61.609 62.100 0.203 0.000 1.035 32 T CB 0.078 69.055 68.868 0.182 0.000 0.932 32 T HN 0.320 nan 8.240 nan 0.000 0.469 33 I N 3.455 124.173 120.570 0.246 0.000 2.447 33 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 33 I C 0.185 176.220 176.117 -0.137 0.000 1.023 33 I CA -1.052 60.297 61.300 0.081 0.000 1.083 33 I CB 1.845 39.862 38.000 0.027 0.000 1.245 33 I HN 0.670 nan 8.210 nan 0.000 0.434 34 N N 4.337 122.863 118.700 -0.290 0.000 2.518 34 N HA 0.014 4.754 4.740 -0.001 0.000 0.266 34 N C 0.981 176.259 175.510 -0.387 0.000 1.196 34 N CA 0.286 52.940 53.050 -0.659 0.000 0.947 34 N CB 1.959 40.213 38.487 -0.389 0.000 1.098 34 N HN 0.565 nan 8.380 nan 0.000 0.450 35 V N 3.504 123.198 119.914 -0.366 0.000 2.453 35 V HA -0.261 3.859 4.120 -0.001 0.000 0.252 35 V C 2.141 178.126 176.094 -0.182 0.000 1.068 35 V CA 2.760 64.891 62.300 -0.281 0.000 1.070 35 V CB -0.633 31.133 31.823 -0.096 0.000 0.664 35 V HN 0.854 nan 8.190 nan 0.000 0.461 36 S N -0.819 114.825 115.700 -0.093 0.000 2.447 36 S HA -0.122 4.347 4.470 -0.001 0.000 0.233 36 S C 1.302 175.868 174.600 -0.058 0.000 1.006 36 S CA 1.273 59.448 58.200 -0.041 0.000 0.957 36 S CB -0.275 62.924 63.200 -0.002 0.000 0.773 36 S HN 0.740 nan 8.310 nan 0.000 0.507 37 D N 0.802 121.150 120.400 -0.088 0.000 2.398 37 D HA 0.256 4.895 4.640 -0.001 0.000 0.210 37 D C 0.218 176.479 176.300 -0.065 0.000 1.094 37 D CA -0.104 53.860 54.000 -0.061 0.000 0.839 37 D CB 0.554 41.324 40.800 -0.049 0.000 0.963 37 D HN 0.279 nan 8.370 nan 0.000 0.506 38 V N 1.957 121.804 119.914 -0.112 0.000 2.673 38 V HA 0.000 4.120 4.120 -0.001 0.000 0.303 38 V C 0.212 176.289 176.094 -0.028 0.000 1.046 38 V CA -0.039 62.199 62.300 -0.103 0.000 1.126 38 V CB 0.976 32.648 31.823 -0.252 0.000 0.934 38 V HN 0.059 nan 8.190 nan 0.000 0.487 39 N N 6.963 125.666 118.700 0.005 0.000 2.501 39 N HA 0.187 4.926 4.740 -0.001 0.000 0.245 39 N C 0.761 176.306 175.510 0.057 0.000 0.974 39 N CA -0.579 52.488 53.050 0.027 0.000 0.941 39 N CB 1.106 39.607 38.487 0.023 0.000 1.122 39 N HN 0.582 nan 8.380 nan 0.000 0.507 40 I N 2.238 122.854 120.570 0.076 0.000 2.163 40 I HA -0.258 3.911 4.170 -0.001 0.000 0.243 40 I C 1.310 177.468 176.117 0.070 0.000 1.085 40 I CA 1.222 62.585 61.300 0.106 0.000 1.347 40 I CB -0.647 37.408 38.000 0.093 0.000 1.044 40 I HN 0.508 nan 8.210 nan 0.000 0.408 41 D N 0.833 121.260 120.400 0.044 0.000 2.123 41 D HA -0.191 4.449 4.640 -0.001 0.000 0.196 41 D C 2.083 178.404 176.300 0.036 0.000 0.992 41 D CA 1.191 55.210 54.000 0.031 0.000 0.833 41 D CB -0.237 40.575 40.800 0.021 0.000 0.954 41 D HN 0.503 nan 8.370 nan 0.000 0.455 42 E N 0.029 120.253 120.200 0.040 0.000 2.106 42 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 42 E C 2.118 178.750 176.600 0.053 0.000 0.984 42 E CA 0.139 56.563 56.400 0.040 0.000 0.806 42 E CB -0.043 29.679 29.700 0.035 0.000 0.750 42 E HN 0.112 nan 8.360 nan 0.000 0.458 43 L N 0.999 122.266 121.223 0.073 0.000 2.056 43 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 43 L C 1.966 178.887 176.870 0.084 0.000 1.078 43 L CA 1.479 56.379 54.840 0.099 0.000 0.749 43 L CB -0.211 41.942 42.059 0.157 0.000 0.901 43 L HN 0.089 nan 8.230 nan 0.000 0.433 44 L N -0.146 121.116 121.223 0.065 0.000 2.456 44 L HA -0.120 4.220 4.340 -0.001 0.000 0.224 44 L C 1.712 178.601 176.870 0.033 0.000 1.148 44 L CA 0.355 55.220 54.840 0.042 0.000 0.825 44 L CB -0.746 41.327 42.059 0.023 0.000 0.937 44 L HN 0.374 nan 8.230 nan 0.000 0.450 45 N N -0.647 118.075 118.700 0.035 0.000 2.446 45 N HA -0.028 4.712 4.740 -0.001 0.000 0.179 45 N C 0.543 176.071 175.510 0.030 0.000 1.054 45 N CA 0.475 53.542 53.050 0.028 0.000 0.905 45 N CB 0.134 38.637 38.487 0.026 0.000 0.973 45 N HN 0.265 nan 8.380 nan 0.000 0.448 46 E N 0.795 121.019 120.200 0.041 0.000 2.373 46 E HA -0.014 4.336 4.350 -0.001 0.000 0.267 46 E C 0.233 176.853 176.600 0.034 0.000 1.032 46 E CA 0.114 56.539 56.400 0.041 0.000 0.889 46 E CB 0.823 30.559 29.700 0.059 0.000 0.984 46 E HN 0.103 nan 8.360 nan 0.000 0.425 47 D N 0.965 121.381 120.400 0.026 0.000 2.224 47 D HA 0.048 4.687 4.640 -0.001 0.000 0.205 47 D C 0.052 176.365 176.300 0.022 0.000 0.965 47 D CA 0.889 54.901 54.000 0.019 0.000 0.852 47 D CB 0.294 41.100 40.800 0.010 0.000 0.947 47 D HN 0.314 nan 8.370 nan 0.000 0.494 48 I N 1.075 121.662 120.570 0.030 0.000 2.499 48 I HA 0.228 4.397 4.170 -0.001 0.000 0.288 48 I C -0.950 175.209 176.117 0.070 0.000 1.048 48 I CA -0.707 60.614 61.300 0.036 0.000 1.062 48 I CB 2.355 40.363 38.000 0.012 0.000 1.238 48 I HN -0.263 nan 8.210 nan 0.000 0.426 49 L N 7.000 128.278 121.223 0.091 0.000 2.257 49 L HA 0.519 4.858 4.340 -0.001 0.000 0.290 49 L C -0.428 176.556 176.870 0.190 0.000 1.044 49 L CA -0.415 54.514 54.840 0.148 0.000 0.810 49 L CB 0.834 42.982 42.059 0.148 0.000 1.193 49 L HN 0.454 nan 8.230 nan 0.000 0.425 50 I N 5.485 126.203 120.570 0.248 0.000 2.330 50 I HA 0.356 4.525 4.170 -0.001 0.000 0.286 50 I C -0.421 176.003 176.117 0.511 0.000 1.025 50 I CA -0.206 61.305 61.300 0.352 0.000 1.197 50 I CB 0.887 39.062 38.000 0.292 0.000 1.358 50 I HN 0.415 nan 8.210 nan 0.000 0.467 51 L N 6.048 127.588 121.223 0.529 0.000 2.341 51 L HA 0.846 5.186 4.340 -0.001 0.000 0.278 51 L C 0.227 177.226 176.870 0.215 0.000 1.005 51 L CA -0.608 54.566 54.840 0.556 0.000 0.818 51 L CB 1.925 44.404 42.059 0.698 0.000 1.259 51 L HN 0.631 nan 8.230 nan 0.000 0.418 52 G N 0.940 109.650 108.800 -0.150 0.000 2.591 52 G HA2 0.623 4.582 3.960 -0.001 0.000 0.306 52 G HA3 0.623 4.582 3.960 -0.001 0.000 0.306 52 G C -1.874 172.666 174.900 -0.601 0.000 1.334 52 G CA -0.463 44.005 45.100 -1.053 0.000 0.981 52 G HN 0.684 nan 8.290 nan 0.000 0.491 53 C N 1.717 120.711 119.300 -0.510 0.000 3.113 53 C HA 0.735 5.194 4.460 -0.001 0.000 0.376 53 C C 0.489 175.490 174.990 0.019 0.000 1.077 53 C CA -0.371 58.376 59.018 -0.452 0.000 1.253 53 C CB 0.706 27.658 27.740 -1.313 0.000 1.637 53 C HN 1.195 nan 8.230 nan 0.000 0.535 54 S N 3.777 119.490 115.700 0.022 0.000 2.608 54 S HA 0.633 5.102 4.470 -0.001 0.000 0.261 54 S C 0.297 174.509 174.600 -0.645 0.000 1.314 54 S CA 0.089 58.186 58.200 -0.172 0.000 0.992 54 S CB 0.943 64.091 63.200 -0.087 0.000 0.935 54 S HN 1.891 nan 8.310 nan 0.000 0.564 55 A N 2.378 124.370 122.820 -1.380 0.000 2.454 55 A HA 0.554 4.873 4.320 -0.001 0.000 0.260 55 A C 0.105 177.282 177.584 -0.679 0.000 1.106 55 A CA -0.251 50.842 52.037 -1.575 0.000 0.780 55 A CB -0.432 17.648 19.000 -1.534 0.000 1.044 55 A HN 0.734 nan 8.150 nan 0.000 0.498 56 M N 1.294 120.636 119.600 -0.430 0.000 2.775 56 M HA 0.582 5.061 4.480 -0.001 0.000 0.296 56 M C 1.217 177.444 176.300 -0.123 0.000 1.248 56 M CA 0.430 55.590 55.300 -0.234 0.000 0.800 56 M CB 0.824 33.276 32.600 -0.248 0.000 1.765 56 M HN 1.341 nan 8.290 nan 0.000 0.472 57 G N 1.297 110.064 108.800 -0.054 0.000 2.672 57 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.324 57 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.324 57 G C -0.293 174.644 174.900 0.061 0.000 1.286 57 G CA 0.827 45.929 45.100 0.005 0.000 1.004 57 G HN 0.744 nan 8.290 nan 0.000 0.548 58 D N 1.874 122.310 120.400 0.061 0.000 2.479 58 D HA 0.431 5.070 4.640 -0.001 0.000 0.247 58 D C 0.422 176.771 176.300 0.081 0.000 1.119 58 D CA 0.041 54.103 54.000 0.104 0.000 0.922 58 D CB -0.415 40.440 40.800 0.092 0.000 1.014 58 D HN 0.419 nan 8.370 nan 0.000 0.510 59 E N 0.384 120.619 120.200 0.058 0.000 2.320 59 E HA -0.150 4.200 4.350 -0.001 0.000 0.234 59 E C -0.194 176.491 176.600 0.142 0.000 1.183 59 E CA 0.751 57.207 56.400 0.093 0.000 0.713 59 E CB -1.942 27.837 29.700 0.131 0.000 1.226 59 E HN 0.407 nan 8.360 nan 0.000 0.382 60 V N -3.802 116.156 119.914 0.074 0.000 3.158 60 V HA 0.653 4.773 4.120 -0.001 0.000 0.311 60 V C 0.737 176.866 176.094 0.059 0.000 1.181 60 V CA -1.349 61.000 62.300 0.082 0.000 1.054 60 V CB 2.198 34.035 31.823 0.024 0.000 1.085 60 V HN 0.127 nan 8.190 nan 0.000 0.446 61 L N 1.249 122.496 121.223 0.041 0.000 2.452 61 L HA 0.361 4.700 4.340 -0.001 0.000 0.267 61 L C 0.924 177.722 176.870 -0.121 0.000 1.188 61 L CA -0.080 54.747 54.840 -0.022 0.000 0.821 61 L CB 0.445 42.496 42.059 -0.014 0.000 1.102 61 L HN 0.814 nan 8.230 nan 0.000 0.470 62 E N 1.832 121.878 120.200 -0.256 0.000 2.465 62 E HA -0.087 4.262 4.350 -0.001 0.000 0.260 62 E C 0.306 176.718 176.600 -0.314 0.000 0.980 62 E CA 0.387 56.486 56.400 -0.502 0.000 0.927 62 E CB 0.866 29.847 29.700 -1.199 0.000 0.934 62 E HN 0.563 nan 8.360 nan 0.000 0.459 63 E N 1.827 121.860 120.200 -0.279 0.000 2.122 63 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 63 E C 1.869 178.389 176.600 -0.133 0.000 0.977 63 E CA 1.102 57.407 56.400 -0.158 0.000 0.820 63 E CB 0.076 29.710 29.700 -0.110 0.000 0.770 63 E HN 0.617 nan 8.360 nan 0.000 0.462 64 S N 0.418 116.017 115.700 -0.169 0.000 2.406 64 S HA -0.077 4.392 4.470 -0.001 0.000 0.228 64 S C 1.695 176.257 174.600 -0.064 0.000 1.020 64 S CA 0.921 59.066 58.200 -0.093 0.000 0.965 64 S CB 0.077 63.240 63.200 -0.063 0.000 0.798 64 S HN 0.180 nan 8.310 nan 0.000 0.488 65 E N -1.050 119.085 120.200 -0.108 0.000 2.520 65 E HA 0.260 4.609 4.350 -0.001 0.000 0.201 65 E C 1.526 178.153 176.600 0.044 0.000 0.894 65 E CA 0.015 56.408 56.400 -0.011 0.000 1.161 65 E CB -0.339 29.409 29.700 0.081 0.000 1.137 65 E HN 0.415 nan 8.360 nan 0.000 0.510 66 F N 2.943 122.809 119.950 -0.140 0.000 2.102 66 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 66 F C 2.452 178.287 175.800 0.059 0.000 1.105 66 F CA 2.024 60.032 58.000 0.015 0.000 1.239 66 F CB 0.137 39.104 39.000 -0.055 0.000 0.991 66 F HN -0.033 nan 8.300 nan 0.000 0.474 67 E N 0.482 120.720 120.200 0.063 0.000 2.049 67 E HA -0.204 4.146 4.350 -0.001 0.000 0.198 67 E C -0.556 176.013 176.600 -0.052 0.000 1.007 67 E CA 2.080 58.474 56.400 -0.009 0.000 0.809 67 E CB -1.534 28.156 29.700 -0.018 0.000 0.749 67 E HN 0.206 nan 8.360 nan 0.000 0.450 68 P HA -0.100 nan 4.420 nan 0.000 0.216 68 P C 1.227 178.508 177.300 -0.032 0.000 1.150 68 P CA 1.242 64.327 63.100 -0.026 0.000 0.837 68 P CB -0.254 31.445 31.700 -0.002 0.000 0.786 69 F N 0.422 120.264 119.950 -0.180 0.000 2.102 69 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 69 F C 1.858 177.523 175.800 -0.226 0.000 1.105 69 F CA 1.464 59.335 58.000 -0.215 0.000 1.239 69 F CB -0.927 37.892 39.000 -0.300 0.000 0.991 69 F HN -0.256 nan 8.300 nan 0.000 0.474 70 I N 1.200 121.404 120.570 -0.610 0.000 2.179 70 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 70 I C 2.365 178.274 176.117 -0.347 0.000 1.088 70 I CA 1.428 62.402 61.300 -0.544 0.000 1.357 70 I CB -1.458 36.413 38.000 -0.215 0.000 1.051 70 I HN 0.297 nan 8.210 nan 0.000 0.409 71 E N 0.454 120.525 120.200 -0.216 0.000 2.085 71 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 71 E C 2.026 178.490 176.600 -0.227 0.000 0.994 71 E CA 1.294 57.591 56.400 -0.173 0.000 0.801 71 E CB -0.249 29.396 29.700 -0.091 0.000 0.743 71 E HN 0.591 nan 8.360 nan 0.000 0.453 72 E N 1.042 121.115 120.200 -0.213 0.000 2.077 72 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 72 E C 2.309 178.771 176.600 -0.231 0.000 0.989 72 E CA 1.247 57.541 56.400 -0.177 0.000 0.800 72 E CB -0.133 29.506 29.700 -0.103 0.000 0.746 72 E HN 0.392 nan 8.360 nan 0.000 0.452 73 I N -0.861 119.503 120.570 -0.345 0.000 3.251 73 I HA -0.029 4.141 4.170 -0.001 0.000 0.277 73 I C 2.201 178.107 176.117 -0.352 0.000 1.268 73 I CA 0.731 61.839 61.300 -0.320 0.000 1.449 73 I CB -0.231 37.533 38.000 -0.393 0.000 1.083 73 I HN -0.002 nan 8.210 nan 0.000 0.464 74 S N 2.105 117.506 115.700 -0.498 0.000 2.389 74 S HA -0.293 4.176 4.470 -0.001 0.000 0.231 74 S C 2.024 176.258 174.600 -0.609 0.000 1.052 74 S CA 2.304 59.976 58.200 -0.879 0.000 1.053 74 S CB -1.778 60.668 63.200 -1.257 0.000 0.886 74 S HN 0.740 nan 8.310 nan 0.000 0.456 75 T N -1.563 112.775 114.554 -0.360 0.000 3.129 75 T HA 0.283 4.632 4.350 -0.001 0.000 0.251 75 T C 1.031 175.649 174.700 -0.136 0.000 1.117 75 T CA 0.104 62.079 62.100 -0.208 0.000 1.034 75 T CB -0.246 68.534 68.868 -0.147 0.000 0.968 75 T HN 0.534 nan 8.240 nan 0.000 0.526 76 K N 1.249 121.563 120.400 -0.144 0.000 2.455 76 K HA 0.408 4.727 4.320 -0.001 0.000 0.206 76 K C 0.844 177.403 176.600 -0.068 0.000 1.027 76 K CA -0.056 56.177 56.287 -0.089 0.000 1.113 76 K CB 0.346 32.797 32.500 -0.081 0.000 0.850 76 K HN 0.596 nan 8.250 nan 0.000 0.503 77 I N -3.569 116.959 120.570 -0.070 0.000 3.966 77 I HA 0.234 4.403 4.170 -0.001 0.000 0.324 77 I C 0.136 176.256 176.117 0.005 0.000 1.517 77 I CA -0.570 60.713 61.300 -0.029 0.000 1.117 77 I CB 0.953 38.936 38.000 -0.029 0.000 1.190 77 I HN -0.178 nan 8.210 nan 0.000 0.466 78 S N 1.736 117.438 115.700 0.003 0.000 2.537 78 S HA 0.412 4.881 4.470 -0.001 0.000 0.286 78 S C 1.501 176.109 174.600 0.013 0.000 1.299 78 S CA 1.247 59.459 58.200 0.020 0.000 1.067 78 S CB 0.320 63.529 63.200 0.014 0.000 0.864 78 S HN 1.020 nan 8.310 nan 0.000 0.494 79 G N 4.028 112.838 108.800 0.016 0.000 2.205 79 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.261 79 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.261 79 G C 0.018 174.924 174.900 0.010 0.000 0.980 79 G CA 0.336 45.442 45.100 0.010 0.000 0.632 79 G HN 0.699 nan 8.290 nan 0.000 0.533 80 K N 1.038 121.446 120.400 0.014 0.000 2.270 80 K HA 0.357 4.676 4.320 -0.001 0.000 0.276 80 K C 0.422 177.032 176.600 0.016 0.000 1.023 80 K CA -0.252 56.044 56.287 0.016 0.000 0.955 80 K CB 0.857 33.369 32.500 0.020 0.000 0.975 80 K HN 0.206 nan 8.250 nan 0.000 0.471 81 K N 1.780 122.189 120.400 0.014 0.000 2.298 81 K HA 0.208 4.527 4.320 -0.001 0.000 0.280 81 K C -0.137 176.476 176.600 0.022 0.000 1.032 81 K CA -0.461 55.832 56.287 0.010 0.000 0.958 81 K CB 0.974 33.476 32.500 0.003 0.000 0.978 81 K HN 0.392 nan 8.250 nan 0.000 0.472 82 V N -1.562 118.363 119.914 0.017 0.000 2.971 82 V HA 0.863 4.982 4.120 -0.001 0.000 0.309 82 V C -1.265 174.851 176.094 0.037 0.000 1.130 82 V CA -1.016 61.305 62.300 0.036 0.000 0.964 82 V CB 1.872 33.707 31.823 0.019 0.000 1.029 82 V HN 0.794 nan 8.190 nan 0.000 0.427 83 A N 4.638 127.516 122.820 0.097 0.000 2.343 83 A HA 0.926 5.245 4.320 -0.001 0.000 0.308 83 A C -0.934 176.839 177.584 0.315 0.000 1.092 83 A CA -0.712 51.433 52.037 0.180 0.000 0.751 83 A CB 1.254 20.301 19.000 0.079 0.000 1.203 83 A HN 1.086 nan 8.150 nan 0.000 0.452 84 L N 2.253 123.650 121.223 0.291 0.000 2.342 84 L HA 0.911 5.250 4.340 -0.001 0.000 0.271 84 L C -0.509 176.543 176.870 0.303 0.000 1.008 84 L CA -0.730 54.213 54.840 0.172 0.000 0.818 84 L CB 1.643 43.519 42.059 -0.305 0.000 1.296 84 L HN 0.846 nan 8.230 nan 0.000 0.427 85 F N -0.503 119.520 119.950 0.122 0.000 2.741 85 F HA 0.976 5.502 4.527 -0.002 0.000 0.313 85 F C -0.410 175.508 175.800 0.197 0.000 1.153 85 F CA -0.816 57.200 58.000 0.026 0.000 0.931 85 F CB 1.774 40.753 39.000 -0.034 0.000 1.335 85 F HN 0.612 nan 8.300 nan 0.000 0.460 86 G N 0.248 109.255 108.800 0.345 0.000 2.377 86 G HA2 0.476 4.435 3.960 -0.001 0.000 0.297 86 G HA3 0.476 4.435 3.960 -0.001 0.000 0.297 86 G C -2.187 173.015 174.900 0.504 0.000 1.547 86 G CA -0.414 44.932 45.100 0.410 0.000 0.833 86 G HN 0.919 nan 8.290 nan 0.000 0.583 87 S N -0.813 115.052 115.700 0.275 0.000 2.617 87 S HA 0.892 5.362 4.470 -0.001 0.000 0.283 87 S C -0.497 174.069 174.600 -0.057 0.000 1.189 87 S CA -0.487 57.791 58.200 0.129 0.000 1.036 87 S CB 0.742 63.941 63.200 -0.002 0.000 1.014 87 S HN 1.464 nan 8.310 nan 0.000 0.522 88 Y N 0.143 120.287 120.300 -0.259 0.000 2.677 88 Y HA 0.843 5.393 4.550 0.000 0.000 0.334 88 Y C 0.459 176.144 175.900 -0.359 0.000 1.154 88 Y CA -0.598 57.194 58.100 -0.514 0.000 1.070 88 Y CB 0.643 38.775 38.460 -0.547 0.000 1.294 88 Y HN 0.604 nan 8.280 nan 0.000 0.475 89 G N -0.055 108.459 108.800 -0.476 0.000 2.478 89 G HA2 0.097 4.056 3.960 -0.001 0.000 0.211 89 G HA3 0.097 4.056 3.960 -0.001 0.000 0.211 89 G C 0.075 174.885 174.900 -0.151 0.000 1.726 89 G CA 0.013 44.877 45.100 -0.393 0.000 0.725 89 G HN 0.932 nan 8.290 nan 0.000 0.654 90 W N 1.640 122.966 121.300 0.044 0.000 2.942 90 W HA 0.564 5.222 4.660 -0.003 0.000 0.263 90 W C 1.071 177.671 176.519 0.136 0.000 1.296 90 W CA -0.199 57.187 57.345 0.069 0.000 1.504 90 W CB -0.429 29.050 29.460 0.032 0.000 1.096 90 W HN 0.347 nan 8.180 nan 0.000 0.639 91 G N 1.547 110.378 108.800 0.051 0.000 2.504 91 G HA2 0.275 4.234 3.960 -0.001 0.000 0.257 91 G HA3 0.275 4.234 3.960 -0.001 0.000 0.257 91 G C -0.304 174.706 174.900 0.184 0.000 1.451 91 G CA 0.328 45.511 45.100 0.140 0.000 1.059 91 G HN 0.195 nan 8.290 nan 0.000 0.550 92 D N -3.842 116.574 120.400 0.027 0.000 2.636 92 D HA 0.343 4.982 4.640 -0.001 0.000 0.270 92 D C 1.010 177.158 176.300 -0.253 0.000 1.430 92 D CA 0.535 54.493 54.000 -0.070 0.000 0.796 92 D CB 0.147 40.964 40.800 0.029 0.000 1.117 92 D HN 1.242 nan 8.370 nan 0.000 0.480 93 G N 0.880 109.521 108.800 -0.265 0.000 2.175 93 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.182 93 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.182 93 G C 1.044 175.915 174.900 -0.047 0.000 1.003 93 G CA 0.270 45.266 45.100 -0.173 0.000 0.666 93 G HN 0.345 nan 8.290 nan 0.000 0.506 94 K N 0.695 121.133 120.400 0.063 0.000 2.074 94 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 94 K C 2.100 178.756 176.600 0.093 0.000 1.048 94 K CA 2.567 58.891 56.287 0.061 0.000 0.926 94 K CB -0.763 31.788 32.500 0.085 0.000 0.713 94 K HN 0.873 nan 8.250 nan 0.000 0.444 95 W N -0.181 121.074 121.300 -0.075 0.000 2.350 95 W HA -0.190 4.469 4.660 -0.001 0.000 0.289 95 W C 1.714 178.242 176.519 0.016 0.000 1.215 95 W CA 1.179 58.497 57.345 -0.045 0.000 1.236 95 W CB -0.424 28.988 29.460 -0.079 0.000 1.130 95 W HN 0.143 nan 8.180 nan 0.000 0.541 96 M N 1.537 120.514 119.600 -1.038 0.000 2.288 96 M HA 0.088 4.567 4.480 -0.001 0.000 0.266 96 M C 2.186 178.234 176.300 -0.419 0.000 1.072 96 M CA 1.591 56.261 55.300 -1.050 0.000 1.132 96 M CB -0.558 31.222 32.600 -1.367 0.000 1.386 96 M HN -0.001 nan 8.290 nan 0.000 0.432 97 R N 0.014 120.340 120.500 -0.292 0.000 2.081 97 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 97 R C 1.585 177.821 176.300 -0.106 0.000 1.131 97 R CA 1.597 57.598 56.100 -0.164 0.000 0.960 97 R CB -0.614 29.619 30.300 -0.111 0.000 0.856 97 R HN 0.404 nan 8.270 nan 0.000 0.436 98 D N 0.186 120.544 120.400 -0.070 0.000 2.117 98 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 98 D C 1.569 177.891 176.300 0.037 0.000 0.982 98 D CA 0.792 54.782 54.000 -0.016 0.000 0.828 98 D CB -0.259 40.551 40.800 0.017 0.000 0.967 98 D HN 0.032 nan 8.370 nan 0.000 0.464 99 F N 2.080 121.922 119.950 -0.180 0.000 2.126 99 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 99 F C 2.219 177.938 175.800 -0.135 0.000 1.096 99 F CA 1.336 59.250 58.000 -0.144 0.000 1.255 99 F CB -0.507 38.364 39.000 -0.215 0.000 0.997 99 F HN -0.011 nan 8.300 nan 0.000 0.479 100 E N -0.002 120.116 120.200 -0.137 0.000 2.051 100 E HA -0.266 4.084 4.350 -0.001 0.000 0.192 100 E C 2.279 178.790 176.600 -0.148 0.000 0.991 100 E CA 1.369 57.640 56.400 -0.216 0.000 0.799 100 E CB -0.457 29.130 29.700 -0.189 0.000 0.748 100 E HN 0.598 nan 8.360 nan 0.000 0.449 101 E N 0.794 120.929 120.200 -0.108 0.000 2.077 101 E HA -0.269 4.081 4.350 -0.001 0.000 0.193 101 E C 2.286 178.793 176.600 -0.154 0.000 0.989 101 E CA 0.941 57.278 56.400 -0.106 0.000 0.800 101 E CB -0.118 29.534 29.700 -0.079 0.000 0.746 101 E HN 0.150 nan 8.360 nan 0.000 0.452 102 R N -0.332 120.075 120.500 -0.156 0.000 2.080 102 R HA -0.153 4.186 4.340 -0.001 0.000 0.236 102 R C 2.422 178.390 176.300 -0.553 0.000 1.137 102 R CA 1.955 57.864 56.100 -0.319 0.000 0.943 102 R CB -0.109 30.110 30.300 -0.134 0.000 0.846 102 R HN 0.227 nan 8.270 nan 0.000 0.431 103 M N 0.919 120.354 119.600 -0.275 0.000 2.159 103 M HA -0.134 4.345 4.480 -0.001 0.000 0.263 103 M C 1.756 177.980 176.300 -0.126 0.000 1.063 103 M CA 1.322 56.528 55.300 -0.156 0.000 1.110 103 M CB -1.315 31.215 32.600 -0.117 0.000 1.374 103 M HN 0.190 nan 8.290 nan 0.000 0.411 104 N N 0.598 119.213 118.700 -0.142 0.000 2.166 104 N HA -0.079 4.660 4.740 -0.001 0.000 0.186 104 N C 1.802 177.261 175.510 -0.086 0.000 1.019 104 N CA 1.592 54.588 53.050 -0.090 0.000 0.856 104 N CB -0.460 37.976 38.487 -0.085 0.000 0.993 104 N HN 0.472 nan 8.380 nan 0.000 0.426 105 G N -0.904 107.794 108.800 -0.171 0.000 2.509 105 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 105 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 105 G C 0.707 175.590 174.900 -0.029 0.000 1.124 105 G CA 0.346 45.359 45.100 -0.145 0.000 0.776 105 G HN 0.309 nan 8.290 nan 0.000 0.547 106 Y N 0.085 120.377 120.300 -0.013 0.000 2.466 106 Y HA 0.340 4.889 4.550 -0.001 0.000 0.272 106 Y C 2.061 177.949 175.900 -0.020 0.000 1.169 106 Y CA -0.833 57.256 58.100 -0.018 0.000 1.285 106 Y CB -0.058 38.389 38.460 -0.022 0.000 1.078 106 Y HN 0.259 nan 8.280 nan 0.000 0.523 107 G N -0.906 107.959 108.800 0.109 0.000 2.141 107 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.242 107 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.242 107 G C 0.164 175.090 174.900 0.044 0.000 0.982 107 G CA -0.097 45.037 45.100 0.058 0.000 0.662 107 G HN 0.294 nan 8.290 nan 0.000 0.527 108 C N -0.089 119.242 119.300 0.052 0.000 2.595 108 C HA 0.595 5.054 4.460 -0.001 0.000 0.384 108 C C 1.149 176.140 174.990 0.003 0.000 1.289 108 C CA -0.554 58.482 59.018 0.030 0.000 2.372 108 C CB 1.351 29.113 27.740 0.036 0.000 2.593 108 C HN 0.393 nan 8.230 nan 0.000 0.639 109 V N 3.067 122.980 119.914 -0.001 0.000 2.328 109 V HA 0.198 4.317 4.120 -0.001 0.000 0.278 109 V C 0.003 176.087 176.094 -0.016 0.000 1.021 109 V CA -0.213 62.081 62.300 -0.010 0.000 0.838 109 V CB 1.162 32.982 31.823 -0.005 0.000 0.999 109 V HN 0.701 nan 8.190 nan 0.000 0.447 110 V N 6.873 126.770 119.914 -0.028 0.000 2.387 110 V HA 0.032 4.151 4.120 -0.001 0.000 0.260 110 V C 1.365 177.450 176.094 -0.014 0.000 1.054 110 V CA 0.411 62.691 62.300 -0.033 0.000 0.967 110 V CB 1.162 32.947 31.823 -0.062 0.000 1.036 110 V HN 0.850 nan 8.190 nan 0.000 0.481 111 V N 1.644 121.555 119.914 -0.006 0.000 2.515 111 V HA 0.093 4.212 4.120 -0.001 0.000 0.250 111 V C 0.759 176.853 176.094 0.000 0.000 1.058 111 V CA 1.240 63.533 62.300 -0.011 0.000 1.064 111 V CB -0.270 31.536 31.823 -0.029 0.000 0.675 111 V HN 0.753 nan 8.190 nan 0.000 0.461 112 E N -0.299 119.924 120.200 0.039 0.000 2.433 112 E HA 0.430 4.780 4.350 -0.001 0.000 0.273 112 E C -0.724 175.957 176.600 0.135 0.000 0.950 112 E CA -0.583 55.872 56.400 0.092 0.000 0.796 112 E CB 1.666 31.444 29.700 0.130 0.000 1.330 112 E HN 0.219 nan 8.360 nan 0.000 0.455 113 T N 3.209 117.843 114.554 0.133 0.000 2.888 113 T HA 0.197 4.546 4.350 -0.001 0.000 0.301 113 T C -2.269 172.488 174.700 0.095 0.000 1.001 113 T CA -0.731 61.412 62.100 0.072 0.000 1.147 113 T CB 0.152 69.047 68.868 0.046 0.000 0.931 113 T HN 0.040 nan 8.240 nan 0.000 0.541 114 P HA 0.103 nan 4.420 nan 0.000 0.266 114 P C -0.625 176.540 177.300 -0.225 0.000 1.195 114 P CA -0.519 62.531 63.100 -0.083 0.000 0.768 114 P CB 0.376 31.976 31.700 -0.166 0.000 0.838 115 L N 5.759 126.685 121.223 -0.494 0.000 2.265 115 L HA 0.462 4.801 4.340 -0.001 0.000 0.288 115 L C -0.405 176.379 176.870 -0.143 0.000 1.058 115 L CA -0.164 54.364 54.840 -0.521 0.000 0.809 115 L CB -0.309 41.056 42.059 -1.158 0.000 1.179 115 L HN 0.248 nan 8.230 nan 0.000 0.429 116 I N 3.732 124.295 120.570 -0.011 0.000 2.498 116 I HA 0.755 4.925 4.170 -0.001 0.000 0.290 116 I C -1.305 175.011 176.117 0.331 0.000 1.032 116 I CA -0.815 60.626 61.300 0.234 0.000 1.073 116 I CB 2.023 40.124 38.000 0.169 0.000 1.251 116 I HN 0.268 nan 8.210 nan 0.000 0.426 117 V N 5.133 125.258 119.914 0.351 0.000 2.656 117 V HA 0.349 4.468 4.120 -0.001 0.000 0.307 117 V C -0.253 175.771 176.094 -0.116 0.000 1.051 117 V CA -0.504 61.879 62.300 0.138 0.000 0.893 117 V CB 1.926 33.782 31.823 0.056 0.000 0.999 117 V HN 0.864 nan 8.190 nan 0.000 0.426 118 Q N 4.640 124.219 119.800 -0.369 0.000 2.295 118 Q HA 0.276 4.616 4.340 -0.001 0.000 0.259 118 Q C 0.364 176.158 176.000 -0.344 0.000 0.976 118 Q CA 0.070 55.450 55.803 -0.705 0.000 0.923 118 Q CB 0.398 28.768 28.738 -0.613 0.000 1.185 118 Q HN 0.871 nan 8.270 nan 0.000 0.410 119 N N 1.856 120.362 118.700 -0.323 0.000 1.324 119 N HA -0.314 4.425 4.740 -0.001 0.000 0.111 119 N C -0.376 175.062 175.510 -0.119 0.000 0.839 119 N CA 1.183 54.125 53.050 -0.181 0.000 0.856 119 N CB -0.602 37.802 38.487 -0.138 0.000 0.936 119 N HN 0.807 nan 8.380 nan 0.000 0.657 120 E N 2.505 122.655 120.200 -0.084 0.000 2.360 120 E HA 0.094 4.443 4.350 -0.001 0.000 0.269 120 E C -1.504 175.063 176.600 -0.056 0.000 1.022 120 E CA -1.253 55.110 56.400 -0.061 0.000 0.887 120 E CB 0.679 30.349 29.700 -0.050 0.000 0.990 120 E HN 0.136 nan 8.360 nan 0.000 0.426 121 P HA -0.254 nan 4.420 nan 0.000 0.212 121 P C 0.368 177.649 177.300 -0.031 0.000 1.174 121 P CA 1.721 64.801 63.100 -0.033 0.000 0.934 121 P CB 0.101 31.784 31.700 -0.028 0.000 0.791 122 D N -2.434 117.949 120.400 -0.029 0.000 4.334 122 D HA -0.268 4.371 4.640 -0.001 0.000 0.183 122 D C 1.480 177.769 176.300 -0.018 0.000 0.667 122 D CA 2.164 56.150 54.000 -0.024 0.000 1.106 122 D CB -1.572 39.212 40.800 -0.025 0.000 0.544 122 D HN 0.089 nan 8.370 nan 0.000 0.458 123 E N 0.012 120.202 120.200 -0.016 0.000 2.204 123 E HA -0.000 4.349 4.350 -0.001 0.000 0.195 123 E C 1.728 178.323 176.600 -0.007 0.000 0.990 123 E CA 1.293 57.688 56.400 -0.010 0.000 0.821 123 E CB -0.432 29.263 29.700 -0.007 0.000 0.750 123 E HN 0.481 nan 8.360 nan 0.000 0.477 124 A N 0.894 123.708 122.820 -0.010 0.000 2.302 124 A HA -0.000 4.319 4.320 -0.001 0.000 0.219 124 A C 1.711 179.290 177.584 -0.008 0.000 1.243 124 A CA 0.009 52.043 52.037 -0.005 0.000 0.856 124 A CB -0.231 18.766 19.000 -0.004 0.000 0.893 124 A HN 0.113 nan 8.150 nan 0.000 0.491 125 E N -0.612 119.581 120.200 -0.012 0.000 2.058 125 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 125 E C 2.019 178.614 176.600 -0.009 0.000 0.997 125 E CA 1.540 57.931 56.400 -0.015 0.000 0.801 125 E CB -0.042 29.647 29.700 -0.017 0.000 0.746 125 E HN 0.665 nan 8.360 nan 0.000 0.450 126 Q N 1.103 120.901 119.800 -0.003 0.000 2.124 126 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 126 Q C 1.415 177.424 176.000 0.014 0.000 0.977 126 Q CA 1.550 57.355 55.803 0.003 0.000 0.850 126 Q CB -0.059 28.682 28.738 0.004 0.000 0.901 126 Q HN 0.189 nan 8.270 nan 0.000 0.429 127 D N -0.999 119.409 120.400 0.014 0.000 2.149 127 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 127 D C 1.808 178.131 176.300 0.040 0.000 0.990 127 D CA 1.343 55.359 54.000 0.026 0.000 0.839 127 D CB -0.448 40.361 40.800 0.015 0.000 0.948 127 D HN 0.344 nan 8.370 nan 0.000 0.460 128 C N 0.466 119.774 119.300 0.013 0.000 2.453 128 C HA -0.036 4.424 4.460 -0.001 0.000 0.277 128 C C 2.879 177.891 174.990 0.037 0.000 1.262 128 C CA -0.102 58.920 59.018 0.006 0.000 1.718 128 C CB -0.952 26.765 27.740 -0.038 0.000 2.031 128 C HN 0.327 nan 8.230 nan 0.000 0.480 129 I N 1.008 121.586 120.570 0.014 0.000 2.163 129 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 129 I C 2.579 178.712 176.117 0.025 0.000 1.085 129 I CA 1.432 62.736 61.300 0.006 0.000 1.347 129 I CB -0.581 37.417 38.000 -0.003 0.000 1.044 129 I HN 0.338 nan 8.210 nan 0.000 0.408 130 E N 0.405 120.632 120.200 0.045 0.000 2.153 130 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 130 E C 1.994 178.647 176.600 0.088 0.000 0.988 130 E CA 1.243 57.674 56.400 0.052 0.000 0.811 130 E CB -0.461 29.272 29.700 0.055 0.000 0.746 130 E HN 0.452 nan 8.360 nan 0.000 0.466 131 F N 1.414 121.339 119.950 -0.042 0.000 2.134 131 F HA -0.047 4.480 4.527 -0.001 0.000 0.299 131 F C 2.218 177.984 175.800 -0.055 0.000 1.097 131 F CA 1.712 59.686 58.000 -0.044 0.000 1.264 131 F CB -0.596 38.370 39.000 -0.056 0.000 1.001 131 F HN 0.016 nan 8.300 nan 0.000 0.479 132 G N 0.283 109.056 108.800 -0.046 0.000 2.418 132 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 132 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 132 G C 1.771 176.587 174.900 -0.139 0.000 1.158 132 G CA 0.814 45.828 45.100 -0.143 0.000 0.771 132 G HN 0.350 nan 8.290 nan 0.000 0.545 133 K N 0.348 120.700 120.400 -0.080 0.000 2.147 133 K HA -0.028 4.291 4.320 -0.001 0.000 0.205 133 K C 2.522 179.069 176.600 -0.088 0.000 1.049 133 K CA 1.012 57.259 56.287 -0.066 0.000 0.936 133 K CB -0.105 32.375 32.500 -0.032 0.000 0.722 133 K HN 0.230 nan 8.250 nan 0.000 0.446 134 K N 0.834 121.164 120.400 -0.117 0.000 2.025 134 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 134 K C 2.114 178.610 176.600 -0.174 0.000 1.049 134 K CA 1.187 57.398 56.287 -0.127 0.000 0.933 134 K CB -0.124 32.302 32.500 -0.123 0.000 0.714 134 K HN 0.084 nan 8.250 nan 0.000 0.438 135 I N 1.000 121.403 120.570 -0.279 0.000 2.226 135 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 135 I C 2.449 178.483 176.117 -0.139 0.000 1.100 135 I CA 1.161 62.312 61.300 -0.248 0.000 1.374 135 I CB -0.390 37.413 38.000 -0.329 0.000 1.057 135 I HN 0.144 nan 8.210 nan 0.000 0.413 136 A N 0.647 123.397 122.820 -0.117 0.000 2.019 136 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 136 A C 2.435 179.985 177.584 -0.057 0.000 1.164 136 A CA 1.580 53.573 52.037 -0.073 0.000 0.644 136 A CB -0.627 18.337 19.000 -0.060 0.000 0.805 136 A HN 0.442 nan 8.150 nan 0.000 0.449 137 A N -0.487 122.296 122.820 -0.062 0.000 2.168 137 A HA 0.263 4.582 4.320 -0.001 0.000 0.215 137 A C 1.159 178.719 177.584 -0.040 0.000 1.152 137 A CA 0.125 52.136 52.037 -0.045 0.000 0.716 137 A CB -0.423 18.552 19.000 -0.042 0.000 0.794 137 A HN 0.502 nan 8.150 nan 0.000 0.465 138 I N 0.000 120.541 120.570 -0.048 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 138 I CA 0.000 61.277 61.300 -0.039 0.000 1.566 138 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494