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 1el4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSKYAVKLKT DFDNPRWIKR HKHMFDFLDI NGNGKITLDE IVSKASDDIC DATA SEQUENCE AKLEATPEQT KRHQVCVEAF FRGCGMEYGK EIAFPQFLDG WKQLATSELK DATA SEQUENCE KWARNEPTLI REWGDAVFDI FDKDGSGTIT LDEWKAYGKI SGISPSQEDC DATA SEQUENCE EATFRHCDLD NSGDLDVDEM TRQHLGFWYT LDPEADGLYG NGVP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.004 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 S N 0.354 116.060 115.700 0.010 0.000 2.588 3 S HA 0.757 5.227 4.470 -0.001 0.000 0.269 3 S C -2.109 172.518 174.600 0.044 0.000 1.157 3 S CA -1.109 57.105 58.200 0.023 0.000 0.824 3 S CB 1.403 64.615 63.200 0.020 0.000 1.126 3 S HN 0.424 nan 8.310 nan 0.000 0.464 4 K N 0.844 121.279 120.400 0.057 0.000 2.130 4 K HA 0.515 4.835 4.320 -0.001 0.000 0.268 4 K C -1.692 174.998 176.600 0.150 0.000 0.983 4 K CA -0.392 55.941 56.287 0.078 0.000 0.893 4 K CB 1.260 33.786 32.500 0.043 0.000 1.066 4 K HN 0.781 nan 8.250 nan 0.000 0.450 5 Y N 0.190 120.484 120.300 -0.009 0.000 2.373 5 Y HA 0.429 4.978 4.550 -0.001 0.000 0.336 5 Y C -1.055 174.840 175.900 -0.008 0.000 0.979 5 Y CA -1.101 56.993 58.100 -0.010 0.000 1.080 5 Y CB 1.625 40.077 38.460 -0.013 0.000 1.190 5 Y HN 0.649 nan 8.280 nan 0.000 0.446 6 A N 5.619 128.125 122.820 -0.523 0.000 2.309 6 A HA 0.654 4.974 4.320 -0.001 0.000 0.290 6 A C -1.226 175.990 177.584 -0.614 0.000 1.206 6 A CA -0.382 51.397 52.037 -0.430 0.000 0.850 6 A CB 0.046 18.882 19.000 -0.273 0.000 1.118 6 A HN 0.545 nan 8.150 nan 0.000 0.523 7 V N 3.148 122.872 119.914 -0.317 0.000 2.581 7 V HA 0.341 4.460 4.120 -0.001 0.000 0.303 7 V C 0.315 176.345 176.094 -0.107 0.000 1.041 7 V CA -0.830 61.350 62.300 -0.199 0.000 0.907 7 V CB 1.864 33.654 31.823 -0.054 0.000 0.994 7 V HN 0.928 nan 8.190 nan 0.000 0.442 8 K N 4.569 124.926 120.400 -0.072 0.000 2.285 8 K HA 0.437 4.756 4.320 -0.001 0.000 0.286 8 K C -0.771 175.820 176.600 -0.014 0.000 1.072 8 K CA -0.454 55.803 56.287 -0.050 0.000 0.913 8 K CB 0.422 32.895 32.500 -0.045 0.000 1.067 8 K HN 0.610 nan 8.250 nan 0.000 0.479 9 L N 4.880 126.086 121.223 -0.029 0.000 2.342 9 L HA 0.140 4.479 4.340 -0.001 0.000 0.285 9 L C 0.196 177.024 176.870 -0.070 0.000 1.095 9 L CA -0.580 54.250 54.840 -0.016 0.000 0.843 9 L CB 0.266 42.306 42.059 -0.031 0.000 1.201 9 L HN 0.473 nan 8.230 nan 0.000 0.445 10 K N 3.841 124.219 120.400 -0.036 0.000 2.278 10 K HA 0.175 4.495 4.320 -0.001 0.000 0.289 10 K C -0.161 176.332 176.600 -0.178 0.000 1.080 10 K CA -0.100 56.139 56.287 -0.080 0.000 0.934 10 K CB 0.132 32.628 32.500 -0.007 0.000 1.093 10 K HN 0.638 nan 8.250 nan 0.000 0.459 11 T N 0.162 114.503 114.554 -0.354 0.000 2.906 11 T HA 0.477 4.827 4.350 -0.001 0.000 0.295 11 T C -0.830 173.466 174.700 -0.673 0.000 1.061 11 T CA -0.922 60.747 62.100 -0.718 0.000 1.000 11 T CB 1.622 69.683 68.868 -1.345 0.000 1.103 11 T HN 0.317 nan 8.240 nan 0.000 0.486 12 D N 0.309 120.252 120.400 -0.761 0.000 3.220 12 D HA 0.290 4.929 4.640 -0.001 0.000 0.309 12 D C 0.267 176.359 176.300 -0.347 0.000 1.276 12 D CA -0.741 53.009 54.000 -0.417 0.000 0.736 12 D CB -0.410 40.276 40.800 -0.190 0.000 1.304 12 D HN 0.589 nan 8.370 nan 0.000 0.582 13 F N -0.285 119.390 119.950 -0.458 0.000 2.250 13 F HA -0.087 4.439 4.527 -0.001 0.000 0.301 13 F C 1.558 177.385 175.800 0.044 0.000 1.077 13 F CA 0.480 58.202 58.000 -0.465 0.000 1.348 13 F CB 0.322 39.077 39.000 -0.410 0.000 1.040 13 F HN 0.052 nan 8.300 nan 0.000 0.509 14 D N -0.510 120.001 120.400 0.184 0.000 2.339 14 D HA -0.034 4.605 4.640 -0.001 0.000 0.217 14 D C 0.311 176.716 176.300 0.174 0.000 1.050 14 D CA 0.184 54.292 54.000 0.181 0.000 0.856 14 D CB -0.341 40.522 40.800 0.105 0.000 0.922 14 D HN -0.025 nan 8.370 nan 0.000 0.518 15 N N 0.926 119.739 118.700 0.189 0.000 2.458 15 N HA 0.053 4.793 4.740 -0.001 0.000 0.270 15 N C -1.849 173.801 175.510 0.233 0.000 1.102 15 N CA -1.573 51.580 53.050 0.171 0.000 0.967 15 N CB 1.917 40.487 38.487 0.139 0.000 1.078 15 N HN -0.180 nan 8.380 nan 0.000 0.471 16 P HA -0.085 nan 4.420 nan 0.000 0.217 16 P C 0.970 178.359 177.300 0.147 0.000 1.148 16 P CA 1.295 64.488 63.100 0.154 0.000 0.828 16 P CB 0.311 32.073 31.700 0.102 0.000 0.783 17 R N -2.385 118.196 120.500 0.136 0.000 2.120 17 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 17 R C 2.175 178.548 176.300 0.121 0.000 1.123 17 R CA 1.427 57.585 56.100 0.096 0.000 0.975 17 R CB -0.742 29.602 30.300 0.074 0.000 0.866 17 R HN 0.318 nan 8.270 nan 0.000 0.446 18 W N 1.216 122.542 121.300 0.043 0.000 2.443 18 W HA 0.021 4.680 4.660 -0.001 0.000 0.296 18 W C 1.677 178.295 176.519 0.164 0.000 1.202 18 W CA 0.830 58.225 57.345 0.083 0.000 1.312 18 W CB -0.204 29.363 29.460 0.179 0.000 1.120 18 W HN -0.124 nan 8.180 nan 0.000 0.536 19 I N 1.008 121.760 120.570 0.304 0.000 2.163 19 I HA -0.360 3.809 4.170 -0.001 0.000 0.243 19 I C 2.357 178.547 176.117 0.121 0.000 1.085 19 I CA 1.351 62.784 61.300 0.223 0.000 1.347 19 I CB -0.606 37.578 38.000 0.306 0.000 1.044 19 I HN -0.145 nan 8.210 nan 0.000 0.408 20 K N 0.548 120.985 120.400 0.062 0.000 2.148 20 K HA -0.156 4.164 4.320 -0.001 0.000 0.204 20 K C 2.079 178.656 176.600 -0.039 0.000 1.050 20 K CA 1.009 57.300 56.287 0.007 0.000 0.942 20 K CB -0.451 32.057 32.500 0.013 0.000 0.724 20 K HN 0.327 nan 8.250 nan 0.000 0.446 21 R N 0.383 120.792 120.500 -0.151 0.000 2.073 21 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 21 R C 2.091 178.234 176.300 -0.261 0.000 1.134 21 R CA 1.384 57.317 56.100 -0.278 0.000 0.952 21 R CB -0.088 29.895 30.300 -0.529 0.000 0.850 21 R HN 0.288 nan 8.270 nan 0.000 0.433 22 H N -0.327 118.628 119.070 -0.191 0.000 2.470 22 H HA -0.040 4.515 4.556 -0.001 0.000 0.289 22 H C 1.842 177.315 175.328 0.241 0.000 1.033 22 H CA 1.218 57.213 56.048 -0.090 0.000 1.331 22 H CB 0.172 29.668 29.762 -0.444 0.000 1.414 22 H HN 0.070 nan 8.280 nan 0.000 0.545 23 K N 0.673 121.157 120.400 0.140 0.000 2.097 23 K HA -0.143 4.177 4.320 -0.001 0.000 0.205 23 K C 2.186 178.769 176.600 -0.029 0.000 1.050 23 K CA 1.102 57.200 56.287 -0.316 0.000 0.938 23 K CB -0.479 31.690 32.500 -0.551 0.000 0.718 23 K HN 0.335 nan 8.250 nan 0.000 0.442 24 H N -0.157 118.895 119.070 -0.031 0.000 2.321 24 H HA -0.091 4.464 4.556 -0.001 0.000 0.300 24 H C 1.540 176.931 175.328 0.104 0.000 1.087 24 H CA 1.977 58.033 56.048 0.014 0.000 1.319 24 H CB 0.180 29.938 29.762 -0.006 0.000 1.379 24 H HN 0.137 nan 8.280 nan 0.000 0.501 25 M N -0.326 119.471 119.600 0.327 0.000 2.175 25 M HA -0.111 4.368 4.480 -0.001 0.000 0.264 25 M C 2.440 178.923 176.300 0.304 0.000 1.063 25 M CA 0.755 56.277 55.300 0.370 0.000 1.119 25 M CB -1.401 31.398 32.600 0.332 0.000 1.377 25 M HN 0.204 nan 8.290 nan 0.000 0.415 26 F N 2.160 122.175 119.950 0.109 0.000 2.102 26 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 26 F C 1.850 177.565 175.800 -0.142 0.000 1.105 26 F CA 1.829 59.758 58.000 -0.117 0.000 1.239 26 F CB -0.237 38.725 39.000 -0.064 0.000 0.991 26 F HN 0.175 nan 8.300 nan 0.000 0.474 27 D N -0.139 120.283 120.400 0.036 0.000 2.144 27 D HA -0.219 4.420 4.640 -0.001 0.000 0.199 27 D C 2.030 178.248 176.300 -0.137 0.000 0.984 27 D CA 1.353 55.308 54.000 -0.076 0.000 0.834 27 D CB -0.763 39.998 40.800 -0.065 0.000 0.955 27 D HN 0.403 nan 8.370 nan 0.000 0.465 28 F N 1.248 121.048 119.950 -0.250 0.000 2.171 28 F HA -0.085 4.441 4.527 -0.001 0.000 0.300 28 F C 1.867 177.543 175.800 -0.207 0.000 1.090 28 F CA 1.111 58.979 58.000 -0.221 0.000 1.293 28 F CB -0.326 38.563 39.000 -0.184 0.000 1.013 28 F HN -0.109 nan 8.300 nan 0.000 0.486 29 L N -0.197 120.689 121.223 -0.561 0.000 2.240 29 L HA -0.046 4.294 4.340 -0.001 0.000 0.211 29 L C 0.582 177.104 176.870 -0.580 0.000 1.106 29 L CA 0.759 55.187 54.840 -0.687 0.000 0.793 29 L CB -0.649 41.075 42.059 -0.558 0.000 0.927 29 L HN 0.009 nan 8.230 nan 0.000 0.446 30 D N 0.821 120.878 120.400 -0.571 0.000 2.608 30 D HA 0.019 4.658 4.640 -0.001 0.000 0.224 30 D C 1.475 177.600 176.300 -0.292 0.000 1.123 30 D CA 0.002 53.722 54.000 -0.467 0.000 1.030 30 D CB 0.216 40.723 40.800 -0.487 0.000 1.093 30 D HN -0.031 nan 8.370 nan 0.000 0.497 31 I N 2.238 122.640 120.570 -0.279 0.000 2.145 31 I HA -0.297 3.873 4.170 -0.001 0.000 0.244 31 I C 1.804 177.837 176.117 -0.140 0.000 1.075 31 I CA 1.328 62.507 61.300 -0.203 0.000 1.332 31 I CB -1.179 36.706 38.000 -0.192 0.000 1.033 31 I HN 0.592 nan 8.210 nan 0.000 0.410 32 N N 0.674 119.298 118.700 -0.128 0.000 2.398 32 N HA 0.041 4.781 4.740 -0.001 0.000 0.188 32 N C 1.348 176.814 175.510 -0.073 0.000 1.122 32 N CA 0.686 53.683 53.050 -0.088 0.000 0.866 32 N CB 0.123 38.565 38.487 -0.075 0.000 0.970 32 N HN 0.373 nan 8.380 nan 0.000 0.462 33 G N 2.445 111.192 108.800 -0.088 0.000 2.283 33 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.280 33 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.280 33 G C 0.398 175.281 174.900 -0.027 0.000 1.029 33 G CA 0.590 45.655 45.100 -0.058 0.000 0.840 33 G HN 0.762 nan 8.290 nan 0.000 0.505 34 N N -0.201 118.483 118.700 -0.027 0.000 2.270 34 N HA 0.367 5.107 4.740 -0.001 0.000 0.198 34 N C 1.586 177.121 175.510 0.041 0.000 1.117 34 N CA 0.513 53.563 53.050 0.000 0.000 0.845 34 N CB -0.089 38.391 38.487 -0.011 0.000 0.980 34 N HN 1.535 nan 8.380 nan 0.000 0.486 35 G N -0.212 108.637 108.800 0.081 0.000 2.148 35 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.254 35 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.254 35 G C -0.425 174.657 174.900 0.303 0.000 0.981 35 G CA 0.462 45.692 45.100 0.218 0.000 0.670 35 G HN 0.534 nan 8.290 nan 0.000 0.528 36 K N -0.221 120.266 120.400 0.144 0.000 2.464 36 K HA 0.741 5.061 4.320 -0.001 0.000 0.253 36 K C 0.050 176.605 176.600 -0.074 0.000 0.933 36 K CA -0.766 55.596 56.287 0.125 0.000 0.801 36 K CB 2.405 34.947 32.500 0.070 0.000 1.271 36 K HN 0.499 nan 8.250 nan 0.000 0.430 37 I N -1.885 118.626 120.570 -0.098 0.000 3.074 37 I HA 0.667 4.836 4.170 -0.001 0.000 0.310 37 I C -0.635 175.420 176.117 -0.104 0.000 1.153 37 I CA -0.741 60.425 61.300 -0.225 0.000 0.993 37 I CB 2.489 40.199 38.000 -0.484 0.000 1.237 37 I HN 0.663 nan 8.210 nan 0.000 0.443 38 T N 0.257 114.739 114.554 -0.121 0.000 2.906 38 T HA 0.393 4.742 4.350 -0.001 0.000 0.295 38 T C 0.348 174.981 174.700 -0.111 0.000 1.075 38 T CA -0.734 61.325 62.100 -0.068 0.000 1.005 38 T CB 1.965 70.816 68.868 -0.029 0.000 1.136 38 T HN 0.753 nan 8.240 nan 0.000 0.498 39 L N 1.099 122.251 121.223 -0.117 0.000 2.131 39 L HA 0.068 4.408 4.340 -0.001 0.000 0.210 39 L C 1.631 178.415 176.870 -0.143 0.000 1.092 39 L CA 2.069 56.772 54.840 -0.228 0.000 0.759 39 L CB -1.172 40.632 42.059 -0.425 0.000 0.903 39 L HN 0.816 nan 8.230 nan 0.000 0.435 40 D N -0.422 120.003 120.400 0.041 0.000 2.104 40 D HA -0.216 4.423 4.640 -0.001 0.000 0.194 40 D C 1.983 178.310 176.300 0.045 0.000 0.994 40 D CA 1.813 55.928 54.000 0.192 0.000 0.830 40 D CB -0.122 40.778 40.800 0.166 0.000 0.959 40 D HN 0.524 nan 8.370 nan 0.000 0.452 41 E N 0.138 120.311 120.200 -0.044 0.000 2.106 41 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 41 E C 2.230 178.749 176.600 -0.134 0.000 0.984 41 E CA 0.485 56.826 56.400 -0.097 0.000 0.806 41 E CB -0.051 29.561 29.700 -0.147 0.000 0.750 41 E HN 0.335 nan 8.360 nan 0.000 0.458 42 I N 0.807 121.262 120.570 -0.192 0.000 2.226 42 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 42 I C 2.306 178.345 176.117 -0.130 0.000 1.100 42 I CA 0.833 61.977 61.300 -0.260 0.000 1.374 42 I CB -0.113 37.585 38.000 -0.503 0.000 1.057 42 I HN -0.003 nan 8.210 nan 0.000 0.413 43 V N -0.273 119.604 119.914 -0.063 0.000 2.427 43 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 43 V C 2.554 178.681 176.094 0.055 0.000 1.051 43 V CA 2.035 64.356 62.300 0.034 0.000 1.048 43 V CB -0.385 31.522 31.823 0.140 0.000 0.666 43 V HN 0.440 nan 8.190 nan 0.000 0.456 44 S N -0.415 115.302 115.700 0.028 0.000 2.383 44 S HA -0.256 4.213 4.470 -0.001 0.000 0.227 44 S C 2.142 176.748 174.600 0.009 0.000 1.026 44 S CA 2.018 60.228 58.200 0.017 0.000 0.981 44 S CB -0.250 62.946 63.200 -0.008 0.000 0.818 44 S HN 0.618 nan 8.310 nan 0.000 0.472 45 K N 0.472 120.863 120.400 -0.015 0.000 2.057 45 K HA -0.042 4.278 4.320 -0.001 0.000 0.207 45 K C 2.160 178.802 176.600 0.069 0.000 1.049 45 K CA 1.259 57.539 56.287 -0.012 0.000 0.931 45 K CB -0.512 31.948 32.500 -0.066 0.000 0.714 45 K HN 0.396 nan 8.250 nan 0.000 0.440 46 A N 0.335 123.231 122.820 0.127 0.000 1.873 46 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 46 A C 2.132 179.847 177.584 0.218 0.000 1.186 46 A CA 1.947 54.148 52.037 0.274 0.000 0.616 46 A CB -0.423 18.776 19.000 0.331 0.000 0.823 46 A HN 0.359 nan 8.150 nan 0.000 0.442 47 S N -0.202 115.590 115.700 0.153 0.000 2.371 47 S HA -0.043 4.427 4.470 -0.001 0.000 0.219 47 S C 1.444 176.078 174.600 0.058 0.000 1.040 47 S CA 0.861 59.129 58.200 0.112 0.000 0.958 47 S CB -0.267 62.995 63.200 0.105 0.000 0.860 47 S HN 0.581 nan 8.310 nan 0.000 0.487 48 D N 0.975 121.399 120.400 0.040 0.000 2.277 48 D HA -0.003 4.636 4.640 -0.001 0.000 0.208 48 D C 1.282 177.586 176.300 0.007 0.000 0.962 48 D CA 0.816 54.826 54.000 0.017 0.000 0.865 48 D CB -0.024 40.780 40.800 0.007 0.000 0.939 48 D HN 0.284 nan 8.370 nan 0.000 0.510 49 D N 0.265 120.672 120.400 0.012 0.000 2.845 49 D HA 0.078 4.717 4.640 -0.001 0.000 0.272 49 D C 2.236 178.538 176.300 0.003 0.000 1.275 49 D CA -0.073 53.926 54.000 -0.001 0.000 1.029 49 D CB 0.024 40.817 40.800 -0.011 0.000 1.131 49 D HN -0.044 nan 8.370 nan 0.000 0.423 50 I N 0.701 121.284 120.570 0.021 0.000 2.099 50 I HA -0.320 3.849 4.170 -0.001 0.000 0.239 50 I C 2.680 178.794 176.117 -0.005 0.000 1.066 50 I CA 1.003 62.313 61.300 0.017 0.000 1.324 50 I CB -0.306 37.743 38.000 0.081 0.000 1.037 50 I HN 0.200 nan 8.210 nan 0.000 0.401 51 C N 0.746 120.034 119.300 -0.019 0.000 2.425 51 C HA -0.121 4.339 4.460 -0.001 0.000 0.277 51 C C 3.182 178.150 174.990 -0.036 0.000 1.280 51 C CA 0.805 59.787 59.018 -0.060 0.000 1.744 51 C CB -1.294 26.416 27.740 -0.050 0.000 1.989 51 C HN 0.616 nan 8.230 nan 0.000 0.491 52 A N 0.648 123.459 122.820 -0.014 0.000 1.877 52 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 52 A C 2.158 179.732 177.584 -0.016 0.000 1.186 52 A CA 1.602 53.632 52.037 -0.012 0.000 0.620 52 A CB -0.445 18.552 19.000 -0.005 0.000 0.822 52 A HN 0.684 nan 8.150 nan 0.000 0.443 53 K N -0.472 119.919 120.400 -0.015 0.000 2.211 53 K HA 0.086 4.405 4.320 -0.001 0.000 0.203 53 K C 1.437 178.030 176.600 -0.012 0.000 1.050 53 K CA 0.881 57.161 56.287 -0.013 0.000 0.945 53 K CB -0.238 32.254 32.500 -0.013 0.000 0.732 53 K HN 0.441 nan 8.250 nan 0.000 0.451 54 L N 0.897 122.104 121.223 -0.027 0.000 2.599 54 L HA 0.005 4.344 4.340 -0.001 0.000 0.230 54 L C -0.123 176.704 176.870 -0.071 0.000 1.141 54 L CA 0.336 55.145 54.840 -0.051 0.000 0.877 54 L CB -0.323 41.664 42.059 -0.120 0.000 1.009 54 L HN 0.241 nan 8.230 nan 0.000 0.447 55 E N -0.725 119.446 120.200 -0.048 0.000 2.476 55 E HA -0.222 4.128 4.350 -0.001 0.000 0.251 55 E C 0.474 177.041 176.600 -0.054 0.000 1.130 55 E CA 0.172 56.549 56.400 -0.039 0.000 0.736 55 E CB -1.397 28.289 29.700 -0.024 0.000 1.298 55 E HN 0.519 nan 8.360 nan 0.000 0.400 56 A N 1.307 124.082 122.820 -0.075 0.000 2.466 56 A HA 0.333 4.652 4.320 -0.001 0.000 0.238 56 A C 1.059 178.623 177.584 -0.034 0.000 1.074 56 A CA 0.524 52.514 52.037 -0.079 0.000 0.774 56 A CB 0.301 19.243 19.000 -0.095 0.000 1.015 56 A HN 0.359 nan 8.150 nan 0.000 0.498 57 T N -0.314 114.228 114.554 -0.019 0.000 2.860 57 T HA 0.334 4.683 4.350 -0.001 0.000 0.299 57 T C -1.863 172.844 174.700 0.012 0.000 1.045 57 T CA -0.958 61.142 62.100 0.000 0.000 1.071 57 T CB 0.499 69.373 68.868 0.009 0.000 0.985 57 T HN 0.346 nan 8.240 nan 0.000 0.537 58 P HA -0.116 nan 4.420 nan 0.000 0.216 58 P C 1.500 178.821 177.300 0.036 0.000 1.153 58 P CA 1.103 64.217 63.100 0.024 0.000 0.858 58 P CB 0.096 31.808 31.700 0.020 0.000 0.789 59 E N -0.291 119.930 120.200 0.037 0.000 2.072 59 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 59 E C 2.062 178.700 176.600 0.064 0.000 0.985 59 E CA 1.428 57.856 56.400 0.048 0.000 0.801 59 E CB -0.675 29.051 29.700 0.043 0.000 0.750 59 E HN 0.252 nan 8.360 nan 0.000 0.452 60 Q N -0.744 119.090 119.800 0.057 0.000 2.119 60 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 60 Q C 2.082 178.145 176.000 0.106 0.000 0.972 60 Q CA 1.812 57.660 55.803 0.075 0.000 0.847 60 Q CB -0.043 28.716 28.738 0.036 0.000 0.903 60 Q HN 0.278 nan 8.270 nan 0.000 0.433 61 T N 1.121 115.721 114.554 0.077 0.000 2.777 61 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 61 T C 1.700 176.487 174.700 0.144 0.000 1.040 61 T CA 1.420 63.580 62.100 0.101 0.000 1.141 61 T CB -0.113 68.791 68.868 0.060 0.000 0.868 61 T HN 0.276 nan 8.240 nan 0.000 0.444 62 K N 1.082 121.545 120.400 0.105 0.000 2.026 62 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 62 K C 2.428 179.094 176.600 0.111 0.000 1.048 62 K CA 1.174 57.518 56.287 0.095 0.000 0.929 62 K CB -0.046 32.495 32.500 0.068 0.000 0.713 62 K HN 0.211 nan 8.250 nan 0.000 0.439 63 R N -0.446 120.129 120.500 0.124 0.000 2.075 63 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 63 R C 2.641 179.039 176.300 0.164 0.000 1.126 63 R CA 1.548 57.727 56.100 0.130 0.000 0.963 63 R CB -0.659 29.722 30.300 0.135 0.000 0.858 63 R HN 0.450 nan 8.270 nan 0.000 0.435 64 H N 1.121 120.262 119.070 0.118 0.000 2.353 64 H HA -0.166 4.390 4.556 -0.001 0.000 0.300 64 H C 2.047 177.428 175.328 0.088 0.000 1.090 64 H CA 1.982 58.123 56.048 0.154 0.000 1.327 64 H CB 0.222 30.096 29.762 0.188 0.000 1.383 64 H HN 0.286 nan 8.280 nan 0.000 0.508 65 Q N 0.389 120.269 119.800 0.134 0.000 2.084 65 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 65 Q C 2.494 178.486 176.000 -0.014 0.000 0.978 65 Q CA 1.807 57.642 55.803 0.053 0.000 0.844 65 Q CB 0.093 28.898 28.738 0.110 0.000 0.898 65 Q HN 0.296 nan 8.270 nan 0.000 0.426 66 V N 0.151 120.077 119.914 0.020 0.000 2.332 66 V HA -0.357 3.763 4.120 -0.001 0.000 0.248 66 V C 2.390 178.462 176.094 -0.037 0.000 1.055 66 V CA 1.745 64.053 62.300 0.013 0.000 1.038 66 V CB -0.550 31.297 31.823 0.040 0.000 0.651 66 V HN 0.601 nan 8.190 nan 0.000 0.450 67 C N -1.009 118.245 119.300 -0.076 0.000 2.440 67 C HA -0.061 4.399 4.460 -0.001 0.000 0.278 67 C C 2.717 177.512 174.990 -0.325 0.000 1.295 67 C CA 0.595 59.541 59.018 -0.121 0.000 1.738 67 C CB -0.723 26.991 27.740 -0.043 0.000 1.987 67 C HN 0.440 nan 8.230 nan 0.000 0.492 68 V N 1.086 120.691 119.914 -0.516 0.000 2.358 68 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 68 V C 2.360 178.357 176.094 -0.162 0.000 1.047 68 V CA 1.938 63.887 62.300 -0.584 0.000 1.035 68 V CB -0.753 30.778 31.823 -0.488 0.000 0.658 68 V HN 0.601 nan 8.190 nan 0.000 0.452 69 E N 0.560 120.694 120.200 -0.110 0.000 2.058 69 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 69 E C 2.343 178.901 176.600 -0.071 0.000 0.997 69 E CA 1.445 57.803 56.400 -0.069 0.000 0.801 69 E CB -0.385 29.300 29.700 -0.024 0.000 0.746 69 E HN 0.596 nan 8.360 nan 0.000 0.450 70 A N 1.026 123.804 122.820 -0.069 0.000 1.902 70 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 70 A C 2.000 179.509 177.584 -0.125 0.000 1.181 70 A CA 1.154 53.147 52.037 -0.073 0.000 0.623 70 A CB -0.770 18.210 19.000 -0.033 0.000 0.818 70 A HN 0.294 nan 8.150 nan 0.000 0.443 71 F N -0.516 119.245 119.950 -0.314 0.000 2.069 71 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 71 F C 1.885 177.310 175.800 -0.625 0.000 1.113 71 F CA 2.002 59.712 58.000 -0.483 0.000 1.214 71 F CB -0.334 38.248 39.000 -0.697 0.000 0.978 71 F HN 0.221 nan 8.300 nan 0.000 0.474 72 F N -0.134 119.739 119.950 -0.128 0.000 2.558 72 F HA 0.038 4.564 4.527 -0.001 0.000 0.298 72 F C 2.320 177.964 175.800 -0.261 0.000 1.119 72 F CA 0.633 58.512 58.000 -0.201 0.000 1.451 72 F CB -0.413 38.546 39.000 -0.068 0.000 1.091 72 F HN -0.195 nan 8.300 nan 0.000 0.563 73 R N -0.100 120.325 120.500 -0.125 0.000 2.189 73 R HA -0.022 4.317 4.340 -0.001 0.000 0.218 73 R C 2.475 178.641 176.300 -0.223 0.000 1.074 73 R CA 0.824 56.836 56.100 -0.147 0.000 0.991 73 R CB -0.698 29.527 30.300 -0.125 0.000 0.883 73 R HN 0.331 nan 8.270 nan 0.000 0.457 74 G N -0.354 108.241 108.800 -0.341 0.000 2.509 74 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 74 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 74 G C 1.007 175.609 174.900 -0.497 0.000 1.124 74 G CA 0.456 45.300 45.100 -0.427 0.000 0.776 74 G HN 0.331 nan 8.290 nan 0.000 0.547 75 C N 0.361 119.344 119.300 -0.527 0.000 2.754 75 C HA 0.529 4.988 4.460 -0.001 0.000 0.276 75 C C 2.058 176.878 174.990 -0.283 0.000 1.264 75 C CA -0.068 58.625 59.018 -0.542 0.000 1.700 75 C CB -0.878 26.448 27.740 -0.689 0.000 1.885 75 C HN 0.746 nan 8.230 nan 0.000 0.607 76 G N 0.872 109.547 108.800 -0.207 0.000 2.141 76 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.242 76 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.242 76 G C -0.044 174.820 174.900 -0.060 0.000 0.982 76 G CA -0.065 44.962 45.100 -0.120 0.000 0.662 76 G HN 0.520 nan 8.290 nan 0.000 0.527 77 M N 0.797 120.372 119.600 -0.043 0.000 2.216 77 M HA 0.556 5.036 4.480 -0.001 0.000 0.356 77 M C -0.114 176.139 176.300 -0.077 0.000 1.205 77 M CA -0.028 55.266 55.300 -0.011 0.000 1.122 77 M CB 1.135 33.768 32.600 0.055 0.000 1.571 77 M HN 0.049 nan 8.290 nan 0.000 0.464 78 E N 1.738 121.894 120.200 -0.073 0.000 2.343 78 E HA 0.348 4.698 4.350 -0.001 0.000 0.270 78 E C -1.474 175.085 176.600 -0.067 0.000 0.895 78 E CA -0.712 55.632 56.400 -0.092 0.000 0.767 78 E CB 1.697 31.384 29.700 -0.021 0.000 1.248 78 E HN 0.493 nan 8.360 nan 0.000 0.440 79 Y N 0.209 120.508 120.300 -0.002 0.000 2.712 79 Y HA 0.132 4.682 4.550 0.000 0.000 0.333 79 Y C 1.798 177.693 175.900 -0.008 0.000 1.225 79 Y CA 1.810 59.905 58.100 -0.008 0.000 1.499 79 Y CB 0.438 38.892 38.460 -0.010 0.000 1.288 79 Y HN 0.865 nan 8.280 nan 0.000 0.575 80 G N 2.069 110.978 108.800 0.181 0.000 2.184 80 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.264 80 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.264 80 G C -0.150 174.783 174.900 0.055 0.000 0.975 80 G CA -0.129 45.026 45.100 0.092 0.000 0.642 80 G HN 0.506 nan 8.290 nan 0.000 0.536 81 K N 0.946 121.375 120.400 0.048 0.000 2.358 81 K HA 0.408 4.727 4.320 -0.001 0.000 0.260 81 K C -0.102 176.516 176.600 0.030 0.000 0.956 81 K CA -0.616 55.691 56.287 0.033 0.000 0.834 81 K CB 1.768 34.285 32.500 0.028 0.000 1.102 81 K HN 0.350 nan 8.250 nan 0.000 0.431 82 E N 2.884 123.102 120.200 0.031 0.000 2.373 82 E HA 0.147 4.496 4.350 -0.001 0.000 0.267 82 E C -0.235 176.403 176.600 0.064 0.000 1.032 82 E CA -0.071 56.351 56.400 0.037 0.000 0.889 82 E CB 0.731 30.450 29.700 0.032 0.000 0.984 82 E HN 0.253 nan 8.360 nan 0.000 0.425 83 I N 2.081 122.711 120.570 0.100 0.000 2.466 83 I HA 0.362 4.531 4.170 -0.001 0.000 0.289 83 I C 0.144 176.409 176.117 0.248 0.000 1.026 83 I CA -0.630 60.767 61.300 0.161 0.000 1.078 83 I CB 1.116 39.249 38.000 0.220 0.000 1.249 83 I HN 0.472 nan 8.210 nan 0.000 0.429 84 A N 4.511 127.435 122.820 0.174 0.000 2.256 84 A HA 0.467 4.786 4.320 -0.001 0.000 0.318 84 A C 0.640 178.175 177.584 -0.082 0.000 1.103 84 A CA -0.347 51.771 52.037 0.135 0.000 0.860 84 A CB 0.416 19.459 19.000 0.072 0.000 1.182 84 A HN 0.639 nan 8.150 nan 0.000 0.501 85 F N 1.229 120.793 119.950 -0.644 0.000 2.091 85 F HA -0.047 4.479 4.527 -0.001 0.000 0.299 85 F C -0.863 174.806 175.800 -0.218 0.000 1.103 85 F CA 2.287 59.801 58.000 -0.810 0.000 1.228 85 F CB -1.130 37.350 39.000 -0.868 0.000 0.984 85 F HN 0.378 nan 8.300 nan 0.000 0.477 86 P HA -0.249 nan 4.420 nan 0.000 0.216 86 P C 1.525 178.697 177.300 -0.213 0.000 1.153 86 P CA 2.164 65.122 63.100 -0.236 0.000 0.858 86 P CB -0.239 31.421 31.700 -0.067 0.000 0.789 87 Q N -1.640 118.096 119.800 -0.106 0.000 2.079 87 Q HA -0.179 4.160 4.340 -0.001 0.000 0.200 87 Q C 2.001 177.987 176.000 -0.023 0.000 0.974 87 Q CA 1.137 56.912 55.803 -0.047 0.000 0.840 87 Q CB -0.626 28.120 28.738 0.014 0.000 0.898 87 Q HN 0.099 nan 8.270 nan 0.000 0.430 88 F N 0.893 120.743 119.950 -0.167 0.000 2.095 88 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 88 F C 1.863 177.601 175.800 -0.104 0.000 1.104 88 F CA 1.398 59.370 58.000 -0.047 0.000 1.232 88 F CB -0.398 38.642 39.000 0.067 0.000 0.987 88 F HN 0.213 nan 8.300 nan 0.000 0.475 89 L N 0.552 121.554 121.223 -0.368 0.000 2.046 89 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 89 L C 1.968 178.708 176.870 -0.217 0.000 1.077 89 L CA 2.050 56.630 54.840 -0.434 0.000 0.747 89 L CB -1.061 40.595 42.059 -0.673 0.000 0.896 89 L HN 0.038 nan 8.230 nan 0.000 0.432 90 D N -0.472 119.808 120.400 -0.198 0.000 2.149 90 D HA -0.142 4.498 4.640 -0.001 0.000 0.198 90 D C 2.109 178.294 176.300 -0.191 0.000 0.990 90 D CA 1.376 55.281 54.000 -0.158 0.000 0.839 90 D CB -0.486 40.242 40.800 -0.120 0.000 0.948 90 D HN 0.516 nan 8.370 nan 0.000 0.460 91 G N -0.583 108.089 108.800 -0.214 0.000 2.408 91 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 91 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 91 G C 1.449 176.106 174.900 -0.405 0.000 1.150 91 G CA 0.210 45.133 45.100 -0.295 0.000 0.776 91 G HN 0.274 nan 8.290 nan 0.000 0.542 92 W N 1.031 122.047 121.300 -0.474 0.000 2.402 92 W HA 0.138 4.798 4.660 -0.001 0.000 0.286 92 W C 2.719 179.043 176.519 -0.325 0.000 1.221 92 W CA 0.996 58.080 57.345 -0.436 0.000 1.257 92 W CB 0.219 29.279 29.460 -0.667 0.000 1.120 92 W HN 0.142 nan 8.180 nan 0.000 0.551 93 K N 0.198 120.444 120.400 -0.257 0.000 2.057 93 K HA -0.238 4.082 4.320 -0.001 0.000 0.206 93 K C 2.050 178.394 176.600 -0.428 0.000 1.050 93 K CA 1.857 57.645 56.287 -0.831 0.000 0.935 93 K CB -0.440 31.571 32.500 -0.814 0.000 0.715 93 K HN 0.359 nan 8.250 nan 0.000 0.439 94 Q N 0.875 120.499 119.800 -0.293 0.000 2.079 94 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 94 Q C 2.193 178.035 176.000 -0.264 0.000 0.974 94 Q CA 1.065 56.734 55.803 -0.222 0.000 0.840 94 Q CB -0.407 28.208 28.738 -0.205 0.000 0.898 94 Q HN 0.162 nan 8.270 nan 0.000 0.430 95 L N 1.478 122.475 121.223 -0.378 0.000 2.017 95 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 95 L C 2.473 179.040 176.870 -0.505 0.000 1.073 95 L CA 2.233 56.772 54.840 -0.502 0.000 0.745 95 L CB -0.997 40.583 42.059 -0.800 0.000 0.894 95 L HN 0.291 nan 8.230 nan 0.000 0.432 96 A N -1.497 121.093 122.820 -0.384 0.000 1.908 96 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 96 A C 2.270 179.728 177.584 -0.210 0.000 1.181 96 A CA 2.422 54.208 52.037 -0.418 0.000 0.627 96 A CB -1.286 17.872 19.000 0.263 0.000 0.818 96 A HN 0.545 nan 8.150 nan 0.000 0.445 97 T N -0.721 113.807 114.554 -0.042 0.000 2.777 97 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 97 T C 2.298 176.957 174.700 -0.069 0.000 1.040 97 T CA 1.710 63.812 62.100 0.002 0.000 1.141 97 T CB -0.321 68.574 68.868 0.045 0.000 0.868 97 T HN 0.566 nan 8.240 nan 0.000 0.444 98 S N 0.614 116.235 115.700 -0.132 0.000 2.368 98 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 98 S C 2.077 176.618 174.600 -0.099 0.000 1.030 98 S CA 1.017 59.149 58.200 -0.114 0.000 0.999 98 S CB -0.284 62.825 63.200 -0.153 0.000 0.844 98 S HN 0.367 nan 8.310 nan 0.000 0.459 99 E N 1.029 121.109 120.200 -0.201 0.000 2.077 99 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 99 E C 2.165 178.780 176.600 0.025 0.000 0.989 99 E CA 1.000 57.320 56.400 -0.133 0.000 0.800 99 E CB -0.472 28.978 29.700 -0.417 0.000 0.746 99 E HN 0.536 nan 8.360 nan 0.000 0.452 100 L N 0.654 121.867 121.223 -0.016 0.000 2.201 100 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 100 L C 2.398 179.383 176.870 0.191 0.000 1.105 100 L CA 1.049 55.970 54.840 0.134 0.000 0.775 100 L CB -0.205 41.904 42.059 0.083 0.000 0.913 100 L HN 0.042 nan 8.230 nan 0.000 0.440 101 K N 0.054 120.514 120.400 0.100 0.000 2.062 101 K HA -0.112 4.208 4.320 -0.001 0.000 0.205 101 K C 2.114 178.785 176.600 0.119 0.000 1.051 101 K CA 0.966 57.306 56.287 0.089 0.000 0.941 101 K CB 0.033 32.555 32.500 0.037 0.000 0.719 101 K HN 0.205 nan 8.250 nan 0.000 0.440 102 K N 0.260 120.739 120.400 0.131 0.000 2.057 102 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 102 K C 1.865 178.605 176.600 0.235 0.000 1.049 102 K CA 1.240 57.617 56.287 0.149 0.000 0.931 102 K CB -0.160 32.426 32.500 0.144 0.000 0.714 102 K HN 0.356 nan 8.250 nan 0.000 0.440 103 W N 1.383 122.723 121.300 0.067 0.000 2.335 103 W HA -0.252 4.407 4.660 -0.001 0.000 0.311 103 W C 1.946 178.506 176.519 0.068 0.000 1.213 103 W CA 1.634 59.031 57.345 0.087 0.000 1.274 103 W CB -0.082 29.451 29.460 0.121 0.000 1.148 103 W HN 0.118 nan 8.180 nan 0.000 0.498 104 A N 0.804 123.732 122.820 0.180 0.000 2.015 104 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 104 A C 1.910 179.496 177.584 0.004 0.000 1.163 104 A CA 1.265 53.328 52.037 0.044 0.000 0.646 104 A CB -0.652 18.402 19.000 0.091 0.000 0.806 104 A HN 0.377 nan 8.150 nan 0.000 0.448 105 R N -0.534 119.987 120.500 0.033 0.000 2.317 105 R HA 0.100 4.440 4.340 -0.001 0.000 0.208 105 R C -0.296 176.001 176.300 -0.005 0.000 0.914 105 R CA 0.105 56.216 56.100 0.018 0.000 1.060 105 R CB -0.100 30.221 30.300 0.036 0.000 1.015 105 R HN 0.472 nan 8.270 nan 0.000 0.498 106 N N 2.277 120.953 118.700 -0.039 0.000 2.725 106 N HA -0.176 4.563 4.740 -0.001 0.000 0.251 106 N C -1.102 174.410 175.510 0.005 0.000 1.031 106 N CA 1.158 54.168 53.050 -0.067 0.000 0.720 106 N CB -0.655 37.769 38.487 -0.105 0.000 0.930 106 N HN 0.494 nan 8.380 nan 0.000 0.543 107 E N 0.559 120.795 120.200 0.060 0.000 2.195 107 E HA 0.356 4.706 4.350 -0.001 0.000 0.271 107 E C -2.181 174.496 176.600 0.128 0.000 0.923 107 E CA -1.785 54.660 56.400 0.076 0.000 0.790 107 E CB 1.383 31.125 29.700 0.069 0.000 1.155 107 E HN 0.062 nan 8.360 nan 0.000 0.402 108 P HA -0.071 nan 4.420 nan 0.000 0.264 108 P C -0.300 177.110 177.300 0.183 0.000 1.193 108 P CA 0.057 63.251 63.100 0.158 0.000 0.763 108 P CB 0.438 32.209 31.700 0.120 0.000 0.810 109 T N -0.021 114.681 114.554 0.246 0.000 2.881 109 T HA 0.296 4.646 4.350 -0.001 0.000 0.278 109 T C 1.598 176.446 174.700 0.248 0.000 0.982 109 T CA -0.883 61.367 62.100 0.250 0.000 0.989 109 T CB 0.621 69.681 68.868 0.321 0.000 1.058 109 T HN 0.209 nan 8.240 nan 0.000 0.529 110 L N 0.455 121.828 121.223 0.250 0.000 2.201 110 L HA 0.057 4.396 4.340 -0.001 0.000 0.212 110 L C 2.439 179.610 176.870 0.502 0.000 1.105 110 L CA 0.696 55.719 54.840 0.305 0.000 0.775 110 L CB -0.562 41.621 42.059 0.206 0.000 0.913 110 L HN 0.642 nan 8.230 nan 0.000 0.440 111 I N 0.165 121.075 120.570 0.568 0.000 2.353 111 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 111 I C 2.640 178.966 176.117 0.349 0.000 1.119 111 I CA 1.212 62.831 61.300 0.531 0.000 1.417 111 I CB -0.250 38.071 38.000 0.535 0.000 1.078 111 I HN 0.086 nan 8.210 nan 0.000 0.421 112 R N 1.245 121.925 120.500 0.300 0.000 2.075 112 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 112 R C 2.003 178.430 176.300 0.212 0.000 1.126 112 R CA 1.984 58.215 56.100 0.218 0.000 0.963 112 R CB -0.714 29.715 30.300 0.215 0.000 0.858 112 R HN 0.501 nan 8.270 nan 0.000 0.435 113 E N -1.082 119.265 120.200 0.244 0.000 2.106 113 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 113 E C 1.505 178.290 176.600 0.308 0.000 0.984 113 E CA 0.960 57.497 56.400 0.229 0.000 0.806 113 E CB -0.374 29.442 29.700 0.193 0.000 0.750 113 E HN 0.395 nan 8.360 nan 0.000 0.458 114 W N 1.771 123.138 121.300 0.111 0.000 2.381 114 W HA -0.010 4.649 4.660 -0.001 0.000 0.301 114 W C 2.160 178.778 176.519 0.165 0.000 1.205 114 W CA 1.649 59.036 57.345 0.069 0.000 1.285 114 W CB -0.898 28.521 29.460 -0.068 0.000 1.133 114 W HN 0.011 nan 8.180 nan 0.000 0.521 115 G N 0.506 109.474 108.800 0.280 0.000 2.440 115 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.218 115 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.218 115 G C 1.308 176.395 174.900 0.312 0.000 1.154 115 G CA 1.351 46.592 45.100 0.236 0.000 0.767 115 G HN 0.208 nan 8.290 nan 0.000 0.552 116 D N 1.089 121.618 120.400 0.216 0.000 2.123 116 D HA -0.097 4.542 4.640 -0.001 0.000 0.196 116 D C 2.812 179.289 176.300 0.295 0.000 0.992 116 D CA 1.344 55.462 54.000 0.197 0.000 0.833 116 D CB -0.431 40.458 40.800 0.148 0.000 0.954 116 D HN 0.332 nan 8.370 nan 0.000 0.455 117 A N 0.581 123.606 122.820 0.341 0.000 1.930 117 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 117 A C 2.556 180.392 177.584 0.421 0.000 1.175 117 A CA 1.033 53.297 52.037 0.379 0.000 0.627 117 A CB -0.565 18.698 19.000 0.439 0.000 0.815 117 A HN 0.146 nan 8.150 nan 0.000 0.443 118 V N -1.411 118.788 119.914 0.475 0.000 2.323 118 V HA -0.181 3.938 4.120 -0.001 0.000 0.244 118 V C 2.263 178.573 176.094 0.361 0.000 1.041 118 V CA 1.843 64.363 62.300 0.367 0.000 1.025 118 V CB -0.966 30.997 31.823 0.233 0.000 0.656 118 V HN 0.534 nan 8.190 nan 0.000 0.451 119 F N 0.751 120.842 119.950 0.236 0.000 2.161 119 F HA -0.176 4.350 4.527 -0.001 0.000 0.300 119 F C 2.266 178.195 175.800 0.215 0.000 1.089 119 F CA 1.729 59.878 58.000 0.247 0.000 1.282 119 F CB -0.633 38.453 39.000 0.143 0.000 1.010 119 F HN 0.204 nan 8.300 nan 0.000 0.485 120 D N 0.236 120.839 120.400 0.337 0.000 2.149 120 D HA -0.180 4.459 4.640 -0.001 0.000 0.198 120 D C 2.415 178.783 176.300 0.112 0.000 0.990 120 D CA 1.218 55.342 54.000 0.206 0.000 0.839 120 D CB -0.405 40.500 40.800 0.175 0.000 0.948 120 D HN 0.246 nan 8.370 nan 0.000 0.460 121 I N -0.528 120.059 120.570 0.028 0.000 2.361 121 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 121 I C 1.282 177.218 176.117 -0.302 0.000 1.133 121 I CA 0.863 62.041 61.300 -0.202 0.000 1.413 121 I CB -0.137 37.619 38.000 -0.406 0.000 1.073 121 I HN -0.071 nan 8.210 nan 0.000 0.424 122 F N -0.572 119.411 119.950 0.055 0.000 2.693 122 F HA 0.104 4.631 4.527 0.001 0.000 0.303 122 F C 0.828 176.663 175.800 0.059 0.000 1.097 122 F CA -0.188 57.834 58.000 0.037 0.000 1.330 122 F CB -0.007 38.986 39.000 -0.011 0.000 1.067 122 F HN -0.114 nan 8.300 nan 0.000 0.565 123 D N 0.971 121.494 120.400 0.206 0.000 2.688 123 D HA 0.059 4.699 4.640 -0.001 0.000 0.228 123 D C 1.215 177.587 176.300 0.120 0.000 1.116 123 D CA 0.206 54.310 54.000 0.173 0.000 1.023 123 D CB 0.268 41.169 40.800 0.169 0.000 1.100 123 D HN 0.029 nan 8.370 nan 0.000 0.487 124 K N 0.347 120.817 120.400 0.116 0.000 2.057 124 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 124 K C 1.238 177.881 176.600 0.072 0.000 1.049 124 K CA 1.421 57.759 56.287 0.084 0.000 0.931 124 K CB 0.095 32.645 32.500 0.083 0.000 0.714 124 K HN 0.324 nan 8.250 nan 0.000 0.440 125 D N -2.113 118.332 120.400 0.076 0.000 2.369 125 D HA 0.149 4.788 4.640 -0.001 0.000 0.211 125 D C 0.921 177.260 176.300 0.064 0.000 1.077 125 D CA 0.461 54.499 54.000 0.063 0.000 0.842 125 D CB 0.309 41.144 40.800 0.058 0.000 0.947 125 D HN 0.175 nan 8.370 nan 0.000 0.509 126 G N 0.378 109.225 108.800 0.077 0.000 2.179 126 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.260 126 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.260 126 G C 1.181 176.127 174.900 0.076 0.000 0.977 126 G CA 0.771 45.916 45.100 0.075 0.000 0.641 126 G HN 0.695 nan 8.290 nan 0.000 0.533 127 S N -0.236 115.513 115.700 0.082 0.000 2.522 127 S HA 0.387 4.856 4.470 -0.001 0.000 0.227 127 S C 2.136 176.793 174.600 0.095 0.000 0.986 127 S CA 1.227 59.472 58.200 0.076 0.000 0.929 127 S CB 0.045 63.286 63.200 0.070 0.000 0.769 127 S HN 2.327 nan 8.310 nan 0.000 0.529 128 G N 1.639 110.519 108.800 0.133 0.000 2.221 128 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.265 128 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.265 128 G C 0.079 175.140 174.900 0.269 0.000 1.041 128 G CA 0.439 45.651 45.100 0.186 0.000 0.807 128 G HN 1.237 nan 8.290 nan 0.000 0.502 129 T N -2.125 112.579 114.554 0.251 0.000 2.908 129 T HA 0.788 5.137 4.350 -0.001 0.000 0.290 129 T C -0.077 174.741 174.700 0.196 0.000 1.034 129 T CA -1.056 61.200 62.100 0.260 0.000 1.010 129 T CB 2.740 71.696 68.868 0.147 0.000 1.068 129 T HN 0.479 nan 8.240 nan 0.000 0.481 130 I N 2.501 123.135 120.570 0.106 0.000 2.474 130 I HA 0.406 4.575 4.170 -0.001 0.000 0.294 130 I C 0.939 177.120 176.117 0.106 0.000 1.005 130 I CA -0.883 60.376 61.300 -0.068 0.000 1.113 130 I CB 2.336 40.064 38.000 -0.454 0.000 1.289 130 I HN 0.978 nan 8.210 nan 0.000 0.436 131 T N 2.439 117.025 114.554 0.054 0.000 2.881 131 T HA 0.225 4.574 4.350 -0.001 0.000 0.278 131 T C 0.870 175.491 174.700 -0.132 0.000 0.982 131 T CA -0.695 61.437 62.100 0.053 0.000 0.989 131 T CB 1.455 70.316 68.868 -0.011 0.000 1.058 131 T HN 0.464 nan 8.240 nan 0.000 0.529 132 L N 0.571 121.494 121.223 -0.500 0.000 2.079 132 L HA -0.025 4.315 4.340 -0.001 0.000 0.210 132 L C 1.977 178.598 176.870 -0.415 0.000 1.081 132 L CA 1.957 56.194 54.840 -1.005 0.000 0.752 132 L CB -1.087 40.461 42.059 -0.851 0.000 0.896 132 L HN 0.728 nan 8.230 nan 0.000 0.433 133 D N -0.424 119.834 120.400 -0.238 0.000 2.178 133 D HA -0.170 4.469 4.640 -0.001 0.000 0.202 133 D C 1.993 178.222 176.300 -0.117 0.000 0.974 133 D CA 1.354 55.270 54.000 -0.139 0.000 0.841 133 D CB 0.095 40.846 40.800 -0.082 0.000 0.953 133 D HN 0.593 nan 8.370 nan 0.000 0.478 134 E N -0.023 120.086 120.200 -0.152 0.000 2.107 134 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 134 E C 2.025 178.388 176.600 -0.394 0.000 0.982 134 E CA 0.296 56.521 56.400 -0.292 0.000 0.809 134 E CB -0.127 29.312 29.700 -0.435 0.000 0.756 134 E HN 0.427 nan 8.360 nan 0.000 0.459 135 W N 2.343 123.396 121.300 -0.413 0.000 2.388 135 W HA -0.158 4.502 4.660 -0.001 0.000 0.294 135 W C 1.563 178.028 176.519 -0.090 0.000 1.212 135 W CA 1.087 58.293 57.345 -0.231 0.000 1.271 135 W CB 0.102 29.554 29.460 -0.013 0.000 1.126 135 W HN -0.032 nan 8.180 nan 0.000 0.535 136 K N 0.203 120.521 120.400 -0.137 0.000 2.103 136 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 136 K C 2.268 178.767 176.600 -0.167 0.000 1.048 136 K CA 1.567 57.752 56.287 -0.171 0.000 0.930 136 K CB -0.455 31.978 32.500 -0.113 0.000 0.716 136 K HN 0.090 nan 8.250 nan 0.000 0.444 137 A N 0.655 123.412 122.820 -0.105 0.000 1.898 137 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 137 A C 2.059 179.626 177.584 -0.028 0.000 1.181 137 A CA 1.236 53.260 52.037 -0.022 0.000 0.620 137 A CB -0.711 18.346 19.000 0.096 0.000 0.819 137 A HN 0.406 nan 8.150 nan 0.000 0.442 138 Y N 0.797 120.993 120.300 -0.173 0.000 2.163 138 Y HA -0.036 4.513 4.550 -0.001 0.000 0.288 138 Y C 2.473 178.174 175.900 -0.332 0.000 1.136 138 Y CA 1.485 59.477 58.100 -0.180 0.000 1.147 138 Y CB -0.783 37.499 38.460 -0.296 0.000 0.987 138 Y HN 0.232 nan 8.280 nan 0.000 0.509 139 G N 0.070 108.541 108.800 -0.548 0.000 2.442 139 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.219 139 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.219 139 G C 1.725 176.442 174.900 -0.304 0.000 1.141 139 G CA 1.139 45.950 45.100 -0.483 0.000 0.763 139 G HN 0.432 nan 8.290 nan 0.000 0.554 140 K N -0.091 120.169 120.400 -0.233 0.000 2.044 140 K HA 0.134 4.454 4.320 -0.001 0.000 0.204 140 K C 2.469 178.986 176.600 -0.138 0.000 1.049 140 K CA 0.595 56.796 56.287 -0.144 0.000 0.945 140 K CB -0.194 32.246 32.500 -0.099 0.000 0.724 140 K HN 0.339 nan 8.250 nan 0.000 0.440 141 I N 1.261 121.729 120.570 -0.170 0.000 2.252 141 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 141 I C 2.354 178.365 176.117 -0.178 0.000 1.102 141 I CA 1.393 62.607 61.300 -0.142 0.000 1.385 141 I CB -0.222 37.716 38.000 -0.104 0.000 1.064 141 I HN 0.292 nan 8.210 nan 0.000 0.414 142 S N 0.260 115.742 115.700 -0.364 0.000 2.461 142 S HA 0.053 4.522 4.470 -0.001 0.000 0.228 142 S C 1.843 176.456 174.600 0.022 0.000 1.005 142 S CA 0.657 58.697 58.200 -0.267 0.000 0.942 142 S CB 0.080 62.876 63.200 -0.674 0.000 0.776 142 S HN 0.608 nan 8.310 nan 0.000 0.514 143 G N 1.203 109.966 108.800 -0.061 0.000 2.179 143 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 143 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 143 G C 0.532 175.348 174.900 -0.140 0.000 0.977 143 G CA 0.376 45.504 45.100 0.046 0.000 0.641 143 G HN 0.615 nan 8.290 nan 0.000 0.533 144 I N 0.035 120.453 120.570 -0.253 0.000 2.546 144 I HA 0.270 4.440 4.170 -0.001 0.000 0.255 144 I C 1.285 177.283 176.117 -0.198 0.000 1.163 144 I CA 1.777 62.821 61.300 -0.427 0.000 1.457 144 I CB 0.244 38.128 38.000 -0.193 0.000 1.092 144 I HN 0.290 nan 8.210 nan 0.000 0.434 145 S N 0.589 116.226 115.700 -0.106 0.000 2.564 145 S HA 0.334 4.803 4.470 -0.001 0.000 0.141 145 S C -1.801 172.756 174.600 -0.071 0.000 1.474 145 S CA -0.956 57.235 58.200 -0.014 0.000 1.236 145 S CB 0.499 63.794 63.200 0.158 0.000 1.481 145 S HN 0.091 nan 8.310 nan 0.000 0.397 146 P HA -0.007 nan 4.420 nan 0.000 0.221 146 P C 0.664 177.938 177.300 -0.043 0.000 1.150 146 P CA 0.401 63.462 63.100 -0.064 0.000 0.800 146 P CB -0.018 31.656 31.700 -0.043 0.000 0.787 147 S N 0.126 115.814 115.700 -0.020 0.000 2.498 147 S HA 0.023 4.492 4.470 -0.001 0.000 0.281 147 S C 1.415 176.011 174.600 -0.008 0.000 1.265 147 S CA -0.271 57.924 58.200 -0.008 0.000 1.071 147 S CB 0.157 63.361 63.200 0.007 0.000 0.894 147 S HN 0.065 nan 8.310 nan 0.000 0.491 148 Q N 3.170 122.960 119.800 -0.017 0.000 2.135 148 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 148 Q C 1.809 177.806 176.000 -0.004 0.000 0.981 148 Q CA 1.830 57.620 55.803 -0.021 0.000 0.856 148 Q CB -0.031 28.689 28.738 -0.029 0.000 0.902 148 Q HN 0.814 nan 8.270 nan 0.000 0.425 149 E N 0.427 120.628 120.200 0.002 0.000 2.106 149 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 149 E C 1.462 178.079 176.600 0.028 0.000 0.984 149 E CA 0.953 57.359 56.400 0.010 0.000 0.806 149 E CB 0.058 29.764 29.700 0.008 0.000 0.750 149 E HN 0.346 nan 8.360 nan 0.000 0.458 150 D N 0.184 120.607 120.400 0.038 0.000 2.183 150 D HA -0.094 4.546 4.640 -0.001 0.000 0.203 150 D C 1.923 178.289 176.300 0.109 0.000 0.969 150 D CA 0.646 54.684 54.000 0.063 0.000 0.842 150 D CB -0.242 40.601 40.800 0.071 0.000 0.957 150 D HN 0.205 nan 8.370 nan 0.000 0.484 151 C N 0.916 120.288 119.300 0.120 0.000 2.440 151 C HA -0.033 4.427 4.460 -0.001 0.000 0.278 151 C C 2.501 177.604 174.990 0.189 0.000 1.295 151 C CA 0.279 59.441 59.018 0.240 0.000 1.738 151 C CB -0.602 27.224 27.740 0.143 0.000 1.987 151 C HN 0.398 nan 8.230 nan 0.000 0.492 152 E N 1.061 121.302 120.200 0.070 0.000 2.152 152 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 152 E C 2.337 178.988 176.600 0.084 0.000 0.983 152 E CA 1.116 57.539 56.400 0.038 0.000 0.818 152 E CB -0.203 29.496 29.700 -0.001 0.000 0.758 152 E HN 0.669 nan 8.360 nan 0.000 0.467 153 A N 1.002 123.863 122.820 0.068 0.000 1.933 153 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 153 A C 2.345 179.951 177.584 0.036 0.000 1.175 153 A CA 1.705 53.770 52.037 0.047 0.000 0.628 153 A CB -0.771 18.244 19.000 0.024 0.000 0.814 153 A HN 0.148 nan 8.150 nan 0.000 0.444 154 T N -0.570 114.003 114.554 0.032 0.000 2.708 154 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 154 T C 1.511 176.165 174.700 -0.076 0.000 1.037 154 T CA 1.691 63.725 62.100 -0.109 0.000 1.146 154 T CB -0.409 68.372 68.868 -0.145 0.000 0.865 154 T HN 0.397 nan 8.240 nan 0.000 0.435 155 F N 1.188 121.029 119.950 -0.181 0.000 2.186 155 F HA 0.114 4.640 4.527 -0.001 0.000 0.299 155 F C 2.533 178.271 175.800 -0.103 0.000 1.090 155 F CA 0.561 58.462 58.000 -0.164 0.000 1.307 155 F CB -0.390 38.535 39.000 -0.126 0.000 1.019 155 F HN -0.013 nan 8.300 nan 0.000 0.489 156 R N -0.696 119.870 120.500 0.109 0.000 2.092 156 R HA -0.193 4.147 4.340 -0.001 0.000 0.231 156 R C 2.496 178.794 176.300 -0.003 0.000 1.119 156 R CA 1.465 57.591 56.100 0.043 0.000 0.970 156 R CB -0.616 29.710 30.300 0.044 0.000 0.864 156 R HN 0.341 nan 8.270 nan 0.000 0.440 157 H N 0.109 119.121 119.070 -0.096 0.000 2.357 157 H HA -0.043 4.512 4.556 -0.001 0.000 0.301 157 H C 0.164 175.394 175.328 -0.163 0.000 1.082 157 H CA 1.239 57.210 56.048 -0.128 0.000 1.342 157 H CB -0.207 29.456 29.762 -0.166 0.000 1.389 157 H HN 0.235 nan 8.280 nan 0.000 0.511 158 C N 2.104 121.319 119.300 -0.142 0.000 2.580 158 C HA 0.113 4.572 4.460 -0.001 0.000 0.371 158 C C 0.209 175.067 174.990 -0.220 0.000 1.308 158 C CA -0.693 58.187 59.018 -0.229 0.000 2.428 158 C CB 0.457 27.993 27.740 -0.340 0.000 2.529 158 C HN 0.474 nan 8.230 nan 0.000 0.657 159 D N 2.069 122.349 120.400 -0.200 0.000 2.359 159 D HA 0.405 5.045 4.640 -0.001 0.000 0.230 159 D C -0.128 176.082 176.300 -0.150 0.000 1.118 159 D CA 0.228 54.139 54.000 -0.149 0.000 0.844 159 D CB 0.755 41.482 40.800 -0.122 0.000 1.059 159 D HN 0.349 nan 8.370 nan 0.000 0.493 160 L N 1.695 122.843 121.223 -0.126 0.000 2.439 160 L HA 0.213 4.553 4.340 -0.001 0.000 0.259 160 L C 1.101 177.931 176.870 -0.066 0.000 1.129 160 L CA -1.043 53.731 54.840 -0.111 0.000 0.803 160 L CB 0.550 42.571 42.059 -0.064 0.000 1.161 160 L HN 0.327 nan 8.230 nan 0.000 0.462 161 D N -0.611 119.761 120.400 -0.047 0.000 2.380 161 D HA -0.054 4.586 4.640 -0.001 0.000 0.254 161 D C 0.488 176.780 176.300 -0.013 0.000 1.288 161 D CA -0.367 53.617 54.000 -0.027 0.000 1.008 161 D CB 0.193 40.986 40.800 -0.012 0.000 1.099 161 D HN 0.312 nan 8.370 nan 0.000 0.537 162 N N -1.172 117.524 118.700 -0.007 0.000 2.609 162 N HA -0.114 4.626 4.740 -0.001 0.000 0.190 162 N C 0.844 176.357 175.510 0.006 0.000 1.157 162 N CA 0.463 53.512 53.050 -0.003 0.000 0.918 162 N CB 0.006 38.491 38.487 -0.003 0.000 0.978 162 N HN 0.410 nan 8.380 nan 0.000 0.448 163 S N -1.065 114.643 115.700 0.013 0.000 2.539 163 S HA 0.300 4.770 4.470 -0.001 0.000 0.221 163 S C 1.144 175.764 174.600 0.033 0.000 0.987 163 S CA 0.482 58.695 58.200 0.022 0.000 0.929 163 S CB 0.045 63.261 63.200 0.028 0.000 0.832 163 S HN 0.448 nan 8.310 nan 0.000 0.492 164 G N 1.277 110.098 108.800 0.036 0.000 2.157 164 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.248 164 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.248 164 G C -0.430 174.547 174.900 0.128 0.000 0.979 164 G CA 0.184 45.323 45.100 0.064 0.000 0.650 164 G HN 0.543 nan 8.290 nan 0.000 0.529 165 D N -0.586 119.874 120.400 0.100 0.000 2.385 165 D HA 0.654 5.294 4.640 -0.001 0.000 0.254 165 D C 0.076 176.388 176.300 0.019 0.000 1.053 165 D CA -0.486 53.605 54.000 0.151 0.000 0.992 165 D CB 1.969 42.838 40.800 0.116 0.000 1.145 165 D HN 0.211 nan 8.370 nan 0.000 0.523 166 L N 1.107 122.299 121.223 -0.052 0.000 2.317 166 L HA 0.338 4.678 4.340 -0.001 0.000 0.281 166 L C -0.913 175.984 176.870 0.045 0.000 1.024 166 L CA -0.402 54.296 54.840 -0.237 0.000 0.810 166 L CB 1.404 43.028 42.059 -0.725 0.000 1.240 166 L HN 0.341 nan 8.230 nan 0.000 0.427 167 D N 2.235 122.629 120.400 -0.010 0.000 2.340 167 D HA 0.236 4.875 4.640 -0.001 0.000 0.243 167 D C 0.667 176.787 176.300 -0.301 0.000 0.988 167 D CA -0.696 53.295 54.000 -0.015 0.000 0.959 167 D CB 1.473 42.230 40.800 -0.071 0.000 1.226 167 D HN 0.249 nan 8.370 nan 0.000 0.509 168 V N 0.679 120.090 119.914 -0.839 0.000 2.490 168 V HA -0.221 3.899 4.120 -0.001 0.000 0.250 168 V C 1.046 176.898 176.094 -0.404 0.000 1.061 168 V CA 1.994 63.659 62.300 -1.058 0.000 1.064 168 V CB -0.572 30.570 31.823 -1.135 0.000 0.670 168 V HN 0.535 nan 8.190 nan 0.000 0.461 169 D N -0.318 119.935 120.400 -0.246 0.000 2.117 169 D HA -0.226 4.414 4.640 -0.001 0.000 0.197 169 D C 2.026 178.285 176.300 -0.068 0.000 0.987 169 D CA 1.807 55.749 54.000 -0.096 0.000 0.829 169 D CB 0.013 40.774 40.800 -0.066 0.000 0.961 169 D HN 0.610 nan 8.370 nan 0.000 0.460 170 E N 0.754 120.879 120.200 -0.124 0.000 2.047 170 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 170 E C 1.988 178.480 176.600 -0.180 0.000 0.987 170 E CA 0.743 57.066 56.400 -0.129 0.000 0.799 170 E CB -0.239 29.360 29.700 -0.169 0.000 0.752 170 E HN -0.015 nan 8.360 nan 0.000 0.449 171 M N 0.153 119.602 119.600 -0.251 0.000 2.159 171 M HA -0.095 4.385 4.480 -0.001 0.000 0.263 171 M C 1.963 178.096 176.300 -0.280 0.000 1.063 171 M CA 1.822 56.907 55.300 -0.360 0.000 1.110 171 M CB -0.646 31.767 32.600 -0.310 0.000 1.374 171 M HN 0.135 nan 8.290 nan 0.000 0.411 172 T N -0.103 114.380 114.554 -0.119 0.000 2.708 172 T HA -0.167 4.183 4.350 -0.001 0.000 0.266 172 T C 1.879 176.557 174.700 -0.038 0.000 1.037 172 T CA 1.699 63.801 62.100 0.003 0.000 1.146 172 T CB -0.334 68.581 68.868 0.078 0.000 0.865 172 T HN 0.465 nan 8.240 nan 0.000 0.435 173 R N 0.654 121.164 120.500 0.016 0.000 2.081 173 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 173 R C 2.430 178.709 176.300 -0.035 0.000 1.131 173 R CA 1.256 57.385 56.100 0.049 0.000 0.960 173 R CB -0.113 30.301 30.300 0.190 0.000 0.856 173 R HN 0.320 nan 8.270 nan 0.000 0.436 174 Q N -0.220 119.528 119.800 -0.088 0.000 2.046 174 Q HA -0.178 4.162 4.340 -0.001 0.000 0.200 174 Q C 2.016 177.961 176.000 -0.091 0.000 0.975 174 Q CA 1.754 57.487 55.803 -0.117 0.000 0.836 174 Q CB -0.477 28.104 28.738 -0.261 0.000 0.896 174 Q HN 0.682 nan 8.270 nan 0.000 0.428 175 H N 0.182 119.171 119.070 -0.135 0.000 2.387 175 H HA -0.085 4.471 4.556 -0.001 0.000 0.299 175 H C 2.221 177.491 175.328 -0.097 0.000 1.090 175 H CA 0.819 56.809 56.048 -0.097 0.000 1.332 175 H CB 0.145 29.962 29.762 0.091 0.000 1.386 175 H HN 0.097 nan 8.280 nan 0.000 0.516 176 L N 0.017 121.219 121.223 -0.035 0.000 2.017 176 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 176 L C 2.547 179.412 176.870 -0.008 0.000 1.073 176 L CA 1.698 56.444 54.840 -0.157 0.000 0.745 176 L CB -0.452 41.338 42.059 -0.449 0.000 0.894 176 L HN 0.253 nan 8.230 nan 0.000 0.432 177 G N -1.279 107.528 108.800 0.010 0.000 2.422 177 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 177 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 177 G C 1.383 176.352 174.900 0.116 0.000 1.140 177 G CA 0.700 45.850 45.100 0.084 0.000 0.775 177 G HN 0.420 nan 8.290 nan 0.000 0.545 178 F N -0.039 119.832 119.950 -0.132 0.000 2.118 178 F HA 0.142 4.669 4.527 -0.001 0.000 0.293 178 F C 2.255 177.954 175.800 -0.169 0.000 1.102 178 F CA 1.048 58.881 58.000 -0.278 0.000 1.247 178 F CB -0.141 38.499 39.000 -0.599 0.000 1.017 178 F HN 0.225 nan 8.300 nan 0.000 0.475 179 W N -1.992 119.408 121.300 0.166 0.000 2.576 179 W HA -0.032 4.627 4.660 -0.001 0.000 0.270 179 W C 1.849 178.739 176.519 0.618 0.000 1.255 179 W CA 0.601 58.028 57.345 0.137 0.000 1.314 179 W CB -0.387 29.145 29.460 0.120 0.000 1.101 179 W HN 0.050 nan 8.180 nan 0.000 0.595 180 Y N -1.045 119.703 120.300 0.748 0.000 2.464 180 Y HA -0.013 4.537 4.550 -0.001 0.000 0.288 180 Y C 2.545 178.674 175.900 0.382 0.000 1.133 180 Y CA 1.032 59.532 58.100 0.667 0.000 1.223 180 Y CB -0.248 38.464 38.460 0.420 0.000 1.187 180 Y HN -0.176 nan 8.280 nan 0.000 0.539 181 T N -2.509 112.271 114.554 0.376 0.000 3.023 181 T HA 0.122 4.471 4.350 -0.001 0.000 0.253 181 T C 0.707 175.452 174.700 0.076 0.000 1.038 181 T CA -0.101 62.077 62.100 0.130 0.000 0.962 181 T CB 0.064 68.994 68.868 0.102 0.000 1.018 181 T HN 0.143 nan 8.240 nan 0.000 0.521 182 L N 2.049 123.368 121.223 0.160 0.000 3.717 182 L HA -0.115 4.224 4.340 -0.001 0.000 0.414 182 L C -0.359 176.547 176.870 0.060 0.000 1.228 182 L CA 0.369 55.273 54.840 0.106 0.000 0.918 182 L CB -1.810 40.322 42.059 0.122 0.000 1.865 182 L HN 0.507 nan 8.230 nan 0.000 0.922 183 D N 0.014 120.457 120.400 0.072 0.000 2.390 183 D HA 0.199 4.839 4.640 -0.001 0.000 0.249 183 D C -1.192 175.154 176.300 0.077 0.000 1.144 183 D CA -1.663 52.379 54.000 0.071 0.000 0.880 183 D CB 1.335 42.187 40.800 0.088 0.000 1.182 183 D HN 0.099 nan 8.370 nan 0.000 0.451 184 P HA -0.112 nan 4.420 nan 0.000 0.219 184 P C 0.840 178.197 177.300 0.095 0.000 1.146 184 P CA 0.850 63.991 63.100 0.069 0.000 0.808 184 P CB 0.365 32.094 31.700 0.049 0.000 0.779 185 E N -0.697 119.559 120.200 0.093 0.000 2.268 185 E HA -0.068 4.282 4.350 -0.001 0.000 0.195 185 E C 1.797 178.522 176.600 0.209 0.000 0.995 185 E CA 1.011 57.472 56.400 0.102 0.000 0.836 185 E CB -0.682 29.059 29.700 0.068 0.000 0.763 185 E HN 0.125 nan 8.360 nan 0.000 0.491 186 A N 0.010 122.947 122.820 0.194 0.000 2.220 186 A HA 0.063 4.382 4.320 -0.001 0.000 0.211 186 A C 0.279 177.947 177.584 0.139 0.000 1.176 186 A CA -0.209 51.943 52.037 0.191 0.000 0.834 186 A CB 0.199 19.305 19.000 0.178 0.000 0.868 186 A HN 0.030 nan 8.150 nan 0.000 0.488 187 D N 0.180 120.682 120.400 0.170 0.000 2.488 187 D HA 0.341 4.981 4.640 -0.001 0.000 0.238 187 D C 1.270 177.581 176.300 0.018 0.000 1.138 187 D CA 1.894 55.980 54.000 0.142 0.000 0.873 187 D CB 0.669 41.532 40.800 0.105 0.000 1.183 187 D HN 0.504 nan 8.370 nan 0.000 0.458 188 G N 1.616 110.412 108.800 -0.007 0.000 2.157 188 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.248 188 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.248 188 G C 1.020 175.657 174.900 -0.438 0.000 0.979 188 G CA 0.390 45.414 45.100 -0.127 0.000 0.650 188 G HN 0.494 nan 8.290 nan 0.000 0.529 189 L N -0.496 120.262 121.223 -0.775 0.000 2.081 189 L HA 0.097 4.436 4.340 -0.001 0.000 0.212 189 L C 1.905 178.286 176.870 -0.816 0.000 1.080 189 L CA 2.211 56.407 54.840 -1.072 0.000 0.754 189 L CB -0.353 40.937 42.059 -1.282 0.000 0.893 189 L HN 0.385 nan 8.230 nan 0.000 0.433 190 Y N -0.379 119.571 120.300 -0.585 0.000 2.708 190 Y HA 0.464 5.014 4.550 -0.001 0.000 0.287 190 Y C 1.533 177.354 175.900 -0.131 0.000 1.145 190 Y CA 0.043 57.982 58.100 -0.269 0.000 1.249 190 Y CB -0.242 38.067 38.460 -0.252 0.000 1.152 190 Y HN 0.315 nan 8.280 nan 0.000 0.532 191 G N 1.223 109.997 108.800 -0.044 0.000 2.583 191 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.292 191 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.292 191 G C 0.911 175.822 174.900 0.018 0.000 1.203 191 G CA 0.595 45.695 45.100 0.000 0.000 0.987 191 G HN 0.399 nan 8.290 nan 0.000 0.554 192 N N 2.212 120.927 118.700 0.025 0.000 2.270 192 N HA 0.147 4.886 4.740 -0.001 0.000 0.198 192 N C 1.963 177.479 175.510 0.010 0.000 1.117 192 N CA 1.204 54.264 53.050 0.017 0.000 0.845 192 N CB 0.313 38.810 38.487 0.018 0.000 0.980 192 N HN 0.721 nan 8.380 nan 0.000 0.486 193 G N 0.127 108.942 108.800 0.026 0.000 2.421 193 G HA2 0.006 3.966 3.960 -0.001 0.000 0.217 193 G HA3 0.006 3.966 3.960 -0.001 0.000 0.217 193 G C 0.492 175.326 174.900 -0.110 0.000 1.143 193 G CA 0.570 45.676 45.100 0.010 0.000 0.784 193 G HN 0.124 nan 8.290 nan 0.000 0.541 194 V N 2.193 122.022 119.914 -0.142 0.000 2.623 194 V HA 0.352 4.472 4.120 -0.001 0.000 0.304 194 V C -1.955 174.063 176.094 -0.127 0.000 1.054 194 V CA -1.546 60.542 62.300 -0.352 0.000 0.882 194 V CB 2.519 34.223 31.823 -0.197 0.000 1.002 194 V HN 0.098 nan 8.190 nan 0.000 0.424 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 195 P CB 0.000 31.633 31.700 -0.112 0.000 0.726