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 2f8p_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKYAVKLKT DFDNPRWIKR HKHMFDFLDI NGNGKITLDE IVSKASDDIC DATA SEQUENCE AKLEATPEQT KRHQVCVEAF FRGCGMEYGK EIAFPQFLDG WKQLATSELK DATA SEQUENCE KWARNEPTLI REWGDAVFDI FDKDGSGTIT LDEWKAYGKI SGISPSQEDC DATA SEQUENCE EATFRHCDLD NSGDLDVDEM TRQHLGFWYT LDPEADGLYG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.062 52.037 0.041 0.000 0.836 2 A CB 0.000 19.021 19.000 0.035 0.000 0.831 3 S N 1.793 117.457 115.700 -0.060 0.000 2.419 3 S HA -0.241 4.228 4.470 -0.002 0.000 0.235 3 S C 1.582 176.108 174.600 -0.123 0.000 1.019 3 S CA 1.611 59.766 58.200 -0.075 0.000 0.982 3 S CB -0.619 62.524 63.200 -0.096 0.000 0.789 3 S HN 1.049 nan 8.310 nan 0.000 0.490 4 K N -0.030 120.219 120.400 -0.251 0.000 2.360 4 K HA -0.087 4.232 4.320 -0.002 0.000 0.201 4 K C 0.639 177.054 176.600 -0.308 0.000 1.046 4 K CA 1.164 57.229 56.287 -0.370 0.000 0.945 4 K CB -0.421 31.747 32.500 -0.554 0.000 0.750 4 K HN 0.523 nan 8.250 nan 0.000 0.464 5 Y N 0.512 120.889 120.300 0.128 0.000 2.500 5 Y HA 0.403 4.951 4.550 -0.003 0.000 0.246 5 Y C 0.431 176.537 175.900 0.343 0.000 1.146 5 Y CA -0.991 57.283 58.100 0.290 0.000 1.230 5 Y CB 0.617 39.186 38.460 0.181 0.000 1.214 5 Y HN 0.083 nan 8.280 nan 0.000 0.526 6 A N 1.171 124.140 122.820 0.248 0.000 2.279 6 A HA 0.635 4.953 4.320 -0.002 0.000 0.306 6 A C -0.640 176.944 177.584 -0.001 0.000 1.300 6 A CA -0.290 51.836 52.037 0.148 0.000 0.925 6 A CB -0.052 18.990 19.000 0.071 0.000 1.152 6 A HN 0.026 nan 8.150 nan 0.000 0.544 7 V N 3.846 123.718 119.914 -0.071 0.000 2.604 7 V HA 0.233 4.351 4.120 -0.002 0.000 0.305 7 V C 0.206 176.201 176.094 -0.165 0.000 1.043 7 V CA -0.922 61.194 62.300 -0.308 0.000 0.888 7 V CB 2.003 33.247 31.823 -0.966 0.000 0.995 7 V HN 0.956 nan 8.190 nan 0.000 0.429 8 K N 3.296 123.615 120.400 -0.136 0.000 2.524 8 K HA 0.022 4.341 4.320 -0.002 0.000 0.279 8 K C 0.772 177.321 176.600 -0.086 0.000 0.993 8 K CA -0.113 56.119 56.287 -0.092 0.000 1.030 8 K CB 0.423 32.868 32.500 -0.091 0.000 0.891 8 K HN 0.551 nan 8.250 nan 0.000 0.488 9 L N 1.106 122.296 121.223 -0.056 0.000 2.418 9 L HA 0.028 4.366 4.340 -0.002 0.000 0.218 9 L C 0.133 176.948 176.870 -0.092 0.000 1.125 9 L CA 0.754 55.567 54.840 -0.045 0.000 0.835 9 L CB -0.827 41.224 42.059 -0.014 0.000 0.953 9 L HN 0.385 nan 8.230 nan 0.000 0.454 10 K N 0.286 120.611 120.400 -0.126 0.000 2.274 10 K HA 0.602 4.920 4.320 -0.002 0.000 0.262 10 K C -0.090 176.342 176.600 -0.280 0.000 0.961 10 K CA -0.446 55.727 56.287 -0.190 0.000 0.833 10 K CB 1.221 33.627 32.500 -0.157 0.000 1.102 10 K HN 0.124 nan 8.250 nan 0.000 0.436 11 T N -1.421 112.855 114.554 -0.464 0.000 2.788 11 T HA 0.193 4.542 4.350 -0.002 0.000 0.280 11 T C -0.183 174.087 174.700 -0.716 0.000 0.984 11 T CA -0.525 61.120 62.100 -0.759 0.000 0.972 11 T CB 0.883 68.806 68.868 -1.576 0.000 1.039 11 T HN 0.648 nan 8.240 nan 0.000 0.530 12 D N -0.404 119.531 120.400 -0.775 0.000 2.997 12 D HA 0.270 4.909 4.640 -0.002 0.000 0.362 12 D C 0.102 176.176 176.300 -0.376 0.000 1.298 12 D CA -0.651 53.080 54.000 -0.449 0.000 0.756 12 D CB -0.414 40.246 40.800 -0.234 0.000 1.216 12 D HN 0.353 nan 8.370 nan 0.000 0.496 13 F N 0.402 120.055 119.950 -0.496 0.000 2.333 13 F HA -0.014 4.512 4.527 -0.001 0.000 0.300 13 F C 1.867 177.643 175.800 -0.039 0.000 1.083 13 F CA 0.691 58.360 58.000 -0.552 0.000 1.395 13 F CB -0.148 38.557 39.000 -0.491 0.000 1.056 13 F HN 0.167 nan 8.300 nan 0.000 0.529 14 D N -0.769 119.711 120.400 0.132 0.000 2.339 14 D HA -0.059 4.579 4.640 -0.002 0.000 0.217 14 D C 0.543 176.921 176.300 0.131 0.000 1.050 14 D CA 0.131 54.213 54.000 0.135 0.000 0.856 14 D CB -0.300 40.543 40.800 0.071 0.000 0.922 14 D HN 0.120 nan 8.370 nan 0.000 0.518 15 N N 1.970 120.752 118.700 0.136 0.000 2.452 15 N HA 0.012 4.751 4.740 -0.002 0.000 0.266 15 N C -1.742 173.883 175.510 0.191 0.000 1.175 15 N CA -1.400 51.727 53.050 0.129 0.000 0.945 15 N CB 1.924 40.471 38.487 0.100 0.000 1.063 15 N HN -0.179 nan 8.380 nan 0.000 0.472 16 P HA -0.100 nan 4.420 nan 0.000 0.218 16 P C 0.897 178.254 177.300 0.094 0.000 1.146 16 P CA 1.301 64.468 63.100 0.112 0.000 0.813 16 P CB 0.320 32.059 31.700 0.064 0.000 0.778 17 R N -2.408 118.143 120.500 0.085 0.000 2.092 17 R HA -0.122 4.217 4.340 -0.002 0.000 0.231 17 R C 2.189 178.522 176.300 0.056 0.000 1.119 17 R CA 1.271 57.390 56.100 0.032 0.000 0.970 17 R CB -0.779 29.526 30.300 0.007 0.000 0.864 17 R HN 0.284 nan 8.270 nan 0.000 0.440 18 W N 1.334 122.630 121.300 -0.006 0.000 2.381 18 W HA -0.056 4.603 4.660 -0.002 0.000 0.301 18 W C 1.580 178.199 176.519 0.166 0.000 1.205 18 W CA 1.145 58.526 57.345 0.059 0.000 1.285 18 W CB -0.176 29.370 29.460 0.142 0.000 1.133 18 W HN -0.098 nan 8.180 nan 0.000 0.521 19 I N 0.887 121.607 120.570 0.250 0.000 2.226 19 I HA -0.340 3.829 4.170 -0.002 0.000 0.245 19 I C 2.563 178.720 176.117 0.065 0.000 1.100 19 I CA 1.963 63.360 61.300 0.162 0.000 1.374 19 I CB -0.721 37.442 38.000 0.272 0.000 1.057 19 I HN -0.041 nan 8.210 nan 0.000 0.413 20 K N 1.236 121.610 120.400 -0.042 0.000 2.097 20 K HA -0.153 4.165 4.320 -0.002 0.000 0.205 20 K C 2.306 178.707 176.600 -0.331 0.000 1.050 20 K CA 1.109 57.260 56.287 -0.228 0.000 0.938 20 K CB -0.003 32.341 32.500 -0.259 0.000 0.718 20 K HN 0.180 nan 8.250 nan 0.000 0.442 21 R N -0.307 120.051 120.500 -0.236 0.000 2.096 21 R HA -0.144 4.195 4.340 -0.002 0.000 0.240 21 R C 2.382 178.640 176.300 -0.070 0.000 1.139 21 R CA 1.728 57.732 56.100 -0.160 0.000 0.952 21 R CB -0.386 29.706 30.300 -0.345 0.000 0.854 21 R HN 0.411 nan 8.270 nan 0.000 0.436 22 H N -0.073 118.953 119.070 -0.073 0.000 2.428 22 H HA -0.039 4.516 4.556 -0.003 0.000 0.296 22 H C 2.012 177.522 175.328 0.303 0.000 1.062 22 H CA 1.107 57.172 56.048 0.027 0.000 1.350 22 H CB 0.111 29.673 29.762 -0.333 0.000 1.403 22 H HN -0.013 nan 8.280 nan 0.000 0.533 23 K N 0.602 121.102 120.400 0.166 0.000 2.026 23 K HA -0.150 4.168 4.320 -0.002 0.000 0.208 23 K C 2.008 178.599 176.600 -0.015 0.000 1.048 23 K CA 1.292 57.380 56.287 -0.331 0.000 0.929 23 K CB -0.302 31.836 32.500 -0.603 0.000 0.713 23 K HN 0.253 nan 8.250 nan 0.000 0.439 24 H N -0.176 118.901 119.070 0.013 0.000 2.319 24 H HA -0.110 4.445 4.556 -0.002 0.000 0.299 24 H C 1.930 177.335 175.328 0.128 0.000 1.092 24 H CA 1.880 57.959 56.048 0.052 0.000 1.302 24 H CB -0.160 29.628 29.762 0.044 0.000 1.373 24 H HN 0.195 nan 8.280 nan 0.000 0.497 25 M N -0.806 118.975 119.600 0.300 0.000 2.132 25 M HA -0.118 4.361 4.480 -0.002 0.000 0.263 25 M C 2.394 178.863 176.300 0.282 0.000 1.065 25 M CA 0.929 56.403 55.300 0.290 0.000 1.122 25 M CB -1.312 31.416 32.600 0.213 0.000 1.365 25 M HN 0.176 nan 8.290 nan 0.000 0.411 26 F N 2.154 122.157 119.950 0.087 0.000 2.065 26 F HA -0.287 4.239 4.527 -0.002 0.000 0.298 26 F C 1.922 177.665 175.800 -0.095 0.000 1.112 26 F CA 1.943 59.852 58.000 -0.151 0.000 1.212 26 F CB -0.216 38.697 39.000 -0.145 0.000 0.975 26 F HN 0.188 nan 8.300 nan 0.000 0.476 27 D N -0.111 120.410 120.400 0.202 0.000 2.144 27 D HA -0.212 4.427 4.640 -0.002 0.000 0.199 27 D C 2.040 178.368 176.300 0.046 0.000 0.984 27 D CA 1.363 55.424 54.000 0.101 0.000 0.834 27 D CB -0.788 40.092 40.800 0.134 0.000 0.955 27 D HN 0.372 nan 8.370 nan 0.000 0.465 28 F N 1.372 121.304 119.950 -0.030 0.000 2.102 28 F HA -0.111 4.415 4.527 -0.002 0.000 0.298 28 F C 2.008 177.754 175.800 -0.090 0.000 1.105 28 F CA 1.194 59.168 58.000 -0.045 0.000 1.239 28 F CB -0.268 38.725 39.000 -0.011 0.000 0.991 28 F HN -0.123 nan 8.300 nan 0.000 0.474 29 L N -0.310 120.805 121.223 -0.180 0.000 2.395 29 L HA -0.043 4.296 4.340 -0.002 0.000 0.218 29 L C 0.354 176.993 176.870 -0.386 0.000 1.130 29 L CA 0.480 55.123 54.840 -0.329 0.000 0.826 29 L CB -0.684 41.254 42.059 -0.202 0.000 0.941 29 L HN 0.010 nan 8.230 nan 0.000 0.451 30 D N 0.822 120.978 120.400 -0.407 0.000 2.498 30 D HA 0.064 4.703 4.640 -0.002 0.000 0.229 30 D C 1.293 177.437 176.300 -0.261 0.000 1.188 30 D CA 0.155 53.920 54.000 -0.392 0.000 1.028 30 D CB 0.162 40.702 40.800 -0.433 0.000 1.087 30 D HN 0.125 nan 8.370 nan 0.000 0.510 31 I N 1.984 122.407 120.570 -0.244 0.000 2.118 31 I HA -0.318 3.851 4.170 -0.002 0.000 0.241 31 I C 2.018 178.051 176.117 -0.140 0.000 1.070 31 I CA 1.091 62.272 61.300 -0.198 0.000 1.327 31 I CB -0.304 37.593 38.000 -0.173 0.000 1.034 31 I HN 0.375 nan 8.210 nan 0.000 0.405 32 N N 1.283 119.912 118.700 -0.118 0.000 2.398 32 N HA 0.015 4.753 4.740 -0.002 0.000 0.188 32 N C 1.296 176.766 175.510 -0.067 0.000 1.122 32 N CA 0.856 53.858 53.050 -0.080 0.000 0.866 32 N CB -0.017 38.432 38.487 -0.064 0.000 0.970 32 N HN 0.398 nan 8.380 nan 0.000 0.462 33 G N 1.519 110.270 108.800 -0.083 0.000 2.160 33 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.251 33 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.251 33 G C 0.523 175.410 174.900 -0.021 0.000 1.008 33 G CA 0.463 45.531 45.100 -0.054 0.000 0.724 33 G HN 0.707 nan 8.290 nan 0.000 0.514 34 N N 0.361 119.047 118.700 -0.022 0.000 2.383 34 N HA 0.331 5.069 4.740 -0.002 0.000 0.192 34 N C 1.635 177.175 175.510 0.050 0.000 1.141 34 N CA 0.744 53.798 53.050 0.008 0.000 0.851 34 N CB -0.312 38.176 38.487 0.001 0.000 0.976 34 N HN 1.600 nan 8.380 nan 0.000 0.465 35 G N -0.112 108.736 108.800 0.080 0.000 2.153 35 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.252 35 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.252 35 G C -0.356 174.737 174.900 0.322 0.000 0.994 35 G CA 0.428 45.659 45.100 0.219 0.000 0.698 35 G HN 0.490 nan 8.290 nan 0.000 0.521 36 K N -0.741 119.755 120.400 0.161 0.000 2.426 36 K HA 0.676 4.994 4.320 -0.002 0.000 0.251 36 K C -1.113 175.428 176.600 -0.098 0.000 0.941 36 K CA -1.113 55.280 56.287 0.177 0.000 0.808 36 K CB 2.549 35.119 32.500 0.118 0.000 1.265 36 K HN 0.096 nan 8.250 nan 0.000 0.432 37 I N 1.482 121.968 120.570 -0.139 0.000 2.441 37 I HA 0.250 4.418 4.170 -0.002 0.000 0.295 37 I C -0.261 175.799 176.117 -0.094 0.000 0.994 37 I CA 0.068 61.166 61.300 -0.337 0.000 1.144 37 I CB 1.745 39.343 38.000 -0.671 0.000 1.314 37 I HN 0.728 nan 8.210 nan 0.000 0.445 38 T N 3.951 118.443 114.554 -0.104 0.000 2.942 38 T HA 0.327 4.676 4.350 -0.002 0.000 0.289 38 T C 0.728 175.389 174.700 -0.064 0.000 1.044 38 T CA -0.684 61.395 62.100 -0.035 0.000 1.023 38 T CB 1.200 70.066 68.868 -0.005 0.000 1.123 38 T HN 0.522 nan 8.240 nan 0.000 0.512 39 L N 0.971 122.150 121.223 -0.074 0.000 2.191 39 L HA 0.051 4.390 4.340 -0.002 0.000 0.212 39 L C 1.551 178.374 176.870 -0.078 0.000 1.103 39 L CA 1.912 56.630 54.840 -0.202 0.000 0.769 39 L CB -1.214 40.548 42.059 -0.495 0.000 0.908 39 L HN 0.781 nan 8.230 nan 0.000 0.438 40 D N -0.527 119.955 120.400 0.138 0.000 2.104 40 D HA -0.208 4.430 4.640 -0.002 0.000 0.194 40 D C 2.007 178.333 176.300 0.043 0.000 0.994 40 D CA 1.715 55.846 54.000 0.218 0.000 0.830 40 D CB -0.120 40.766 40.800 0.143 0.000 0.959 40 D HN 0.471 nan 8.370 nan 0.000 0.452 41 E N 0.031 120.205 120.200 -0.044 0.000 2.047 41 E HA -0.109 4.239 4.350 -0.002 0.000 0.191 41 E C 2.280 178.790 176.600 -0.150 0.000 0.987 41 E CA 0.502 56.833 56.400 -0.116 0.000 0.799 41 E CB -0.108 29.488 29.700 -0.173 0.000 0.752 41 E HN 0.294 nan 8.360 nan 0.000 0.449 42 I N 0.657 121.112 120.570 -0.193 0.000 2.163 42 I HA -0.282 3.887 4.170 -0.002 0.000 0.243 42 I C 2.351 178.357 176.117 -0.185 0.000 1.085 42 I CA 0.944 62.076 61.300 -0.280 0.000 1.347 42 I CB -0.197 37.496 38.000 -0.512 0.000 1.044 42 I HN -0.007 nan 8.210 nan 0.000 0.408 43 V N -0.367 119.487 119.914 -0.100 0.000 2.427 43 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 43 V C 2.562 178.668 176.094 0.021 0.000 1.051 43 V CA 2.029 64.325 62.300 -0.006 0.000 1.048 43 V CB -0.368 31.514 31.823 0.100 0.000 0.666 43 V HN 0.471 nan 8.190 nan 0.000 0.456 44 S N -0.501 115.198 115.700 -0.001 0.000 2.356 44 S HA -0.227 4.241 4.470 -0.002 0.000 0.223 44 S C 2.084 176.670 174.600 -0.023 0.000 1.032 44 S CA 1.754 59.945 58.200 -0.015 0.000 1.005 44 S CB -0.106 63.070 63.200 -0.040 0.000 0.867 44 S HN 0.603 nan 8.310 nan 0.000 0.449 45 K N 0.307 120.676 120.400 -0.053 0.000 2.067 45 K HA 0.199 4.517 4.320 -0.002 0.000 0.203 45 K C 2.281 178.938 176.600 0.095 0.000 1.048 45 K CA 0.953 57.217 56.287 -0.038 0.000 0.954 45 K CB -0.282 32.113 32.500 -0.175 0.000 0.737 45 K HN 0.394 nan 8.250 nan 0.000 0.444 46 A N 0.212 123.098 122.820 0.109 0.000 2.169 46 A HA 0.012 4.331 4.320 -0.002 0.000 0.212 46 A C 1.949 179.732 177.584 0.332 0.000 1.153 46 A CA 1.203 53.390 52.037 0.251 0.000 0.756 46 A CB 0.061 19.194 19.000 0.223 0.000 0.813 46 A HN 0.183 nan 8.150 nan 0.000 0.471 47 S N -1.305 114.523 115.700 0.213 0.000 3.334 47 S HA 0.056 4.524 4.470 -0.002 0.000 0.224 47 S C 1.360 176.015 174.600 0.090 0.000 0.959 47 S CA 0.527 58.878 58.200 0.252 0.000 0.815 47 S CB -0.187 63.172 63.200 0.264 0.000 0.861 47 S HN 0.365 nan 8.310 nan 0.000 0.596 48 D N 2.274 122.711 120.400 0.063 0.000 2.127 48 D HA -0.127 4.511 4.640 -0.002 0.000 0.190 48 D C 1.413 177.713 176.300 -0.000 0.000 1.000 48 D CA 1.708 55.721 54.000 0.021 0.000 0.839 48 D CB -0.590 40.217 40.800 0.011 0.000 0.955 48 D HN 0.382 nan 8.370 nan 0.000 0.446 49 D N -0.069 120.338 120.400 0.012 0.000 2.097 49 D HA -0.082 4.556 4.640 -0.002 0.000 0.197 49 D C 2.258 178.561 176.300 0.004 0.000 0.984 49 D CA 0.276 54.282 54.000 0.010 0.000 0.826 49 D CB -0.216 40.599 40.800 0.024 0.000 0.973 49 D HN 0.146 nan 8.370 nan 0.000 0.460 50 I N 0.848 121.432 120.570 0.024 0.000 2.127 50 I HA -0.264 3.905 4.170 -0.002 0.000 0.241 50 I C 2.498 178.533 176.117 -0.137 0.000 1.075 50 I CA 0.859 62.150 61.300 -0.014 0.000 1.334 50 I CB -1.088 36.947 38.000 0.059 0.000 1.040 50 I HN 0.117 nan 8.210 nan 0.000 0.405 51 C N 0.799 119.990 119.300 -0.181 0.000 2.425 51 C HA -0.077 4.381 4.460 -0.002 0.000 0.277 51 C C 3.156 178.049 174.990 -0.162 0.000 1.280 51 C CA 0.779 59.664 59.018 -0.222 0.000 1.744 51 C CB -1.239 26.386 27.740 -0.191 0.000 1.989 51 C HN 0.605 nan 8.230 nan 0.000 0.491 52 A N 0.634 123.393 122.820 -0.101 0.000 1.898 52 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 52 A C 2.143 179.678 177.584 -0.082 0.000 1.181 52 A CA 1.589 53.581 52.037 -0.075 0.000 0.620 52 A CB -0.428 18.547 19.000 -0.042 0.000 0.819 52 A HN 0.683 nan 8.150 nan 0.000 0.442 53 K N -0.446 119.908 120.400 -0.077 0.000 2.217 53 K HA 0.100 4.418 4.320 -0.002 0.000 0.202 53 K C 1.389 177.929 176.600 -0.100 0.000 1.051 53 K CA 0.872 57.131 56.287 -0.046 0.000 0.952 53 K CB -0.215 32.276 32.500 -0.014 0.000 0.736 53 K HN 0.446 nan 8.250 nan 0.000 0.453 54 L N 0.853 121.893 121.223 -0.304 0.000 2.599 54 L HA 0.022 4.360 4.340 -0.002 0.000 0.230 54 L C -0.327 176.086 176.870 -0.761 0.000 1.141 54 L CA 0.242 54.620 54.840 -0.770 0.000 0.877 54 L CB -0.381 41.214 42.059 -0.774 0.000 1.009 54 L HN 0.225 nan 8.230 nan 0.000 0.447 55 E N -0.295 119.706 120.200 -0.332 0.000 2.320 55 E HA -0.206 4.143 4.350 -0.002 0.000 0.234 55 E C 0.335 176.815 176.600 -0.200 0.000 1.183 55 E CA 0.147 56.432 56.400 -0.191 0.000 0.713 55 E CB -1.239 28.416 29.700 -0.074 0.000 1.226 55 E HN 0.504 nan 8.360 nan 0.000 0.382 56 A N 1.266 123.965 122.820 -0.202 0.000 2.386 56 A HA 0.433 4.751 4.320 -0.002 0.000 0.248 56 A C 1.029 178.563 177.584 -0.082 0.000 1.082 56 A CA 0.328 52.276 52.037 -0.149 0.000 0.789 56 A CB 0.403 19.319 19.000 -0.140 0.000 1.025 56 A HN 0.369 nan 8.150 nan 0.000 0.490 57 T N -0.133 114.391 114.554 -0.051 0.000 2.813 57 T HA 0.342 4.691 4.350 -0.002 0.000 0.297 57 T C -1.814 172.878 174.700 -0.013 0.000 1.036 57 T CA -0.982 61.104 62.100 -0.024 0.000 1.044 57 T CB 0.348 69.211 68.868 -0.008 0.000 0.993 57 T HN 0.355 nan 8.240 nan 0.000 0.535 58 P HA -0.139 nan 4.420 nan 0.000 0.216 58 P C 1.658 178.969 177.300 0.019 0.000 1.157 58 P CA 1.059 64.162 63.100 0.005 0.000 0.880 58 P CB 0.057 31.760 31.700 0.005 0.000 0.791 59 E N -0.301 119.913 120.200 0.022 0.000 2.077 59 E HA -0.199 4.149 4.350 -0.002 0.000 0.193 59 E C 2.117 178.747 176.600 0.051 0.000 0.989 59 E CA 1.250 57.671 56.400 0.036 0.000 0.800 59 E CB -0.657 29.064 29.700 0.035 0.000 0.746 59 E HN 0.453 nan 8.360 nan 0.000 0.452 60 Q N -0.189 119.637 119.800 0.044 0.000 2.119 60 Q HA -0.082 4.257 4.340 -0.002 0.000 0.201 60 Q C 2.106 178.154 176.000 0.081 0.000 0.972 60 Q CA 1.661 57.501 55.803 0.062 0.000 0.847 60 Q CB -0.055 28.699 28.738 0.028 0.000 0.903 60 Q HN 0.220 nan 8.270 nan 0.000 0.433 61 T N 0.868 115.450 114.554 0.046 0.000 2.770 61 T HA -0.144 4.204 4.350 -0.002 0.000 0.263 61 T C 1.678 176.438 174.700 0.100 0.000 1.039 61 T CA 1.270 63.402 62.100 0.054 0.000 1.142 61 T CB -0.121 68.754 68.868 0.011 0.000 0.868 61 T HN 0.233 nan 8.240 nan 0.000 0.435 62 K N 1.065 121.510 120.400 0.074 0.000 2.044 62 K HA -0.127 4.192 4.320 -0.002 0.000 0.210 62 K C 2.504 179.159 176.600 0.093 0.000 1.049 62 K CA 1.279 57.610 56.287 0.073 0.000 0.927 62 K CB -0.024 32.508 32.500 0.054 0.000 0.713 62 K HN 0.180 nan 8.250 nan 0.000 0.443 63 R N -0.684 119.880 120.500 0.107 0.000 2.066 63 R HA -0.135 4.204 4.340 -0.002 0.000 0.232 63 R C 2.593 178.981 176.300 0.146 0.000 1.131 63 R CA 1.490 57.659 56.100 0.116 0.000 0.955 63 R CB -0.611 29.762 30.300 0.121 0.000 0.851 63 R HN 0.460 nan 8.270 nan 0.000 0.432 64 H N 1.127 120.250 119.070 0.089 0.000 2.353 64 H HA -0.164 4.390 4.556 -0.003 0.000 0.300 64 H C 2.000 177.346 175.328 0.030 0.000 1.090 64 H CA 2.028 58.141 56.048 0.108 0.000 1.327 64 H CB 0.193 30.037 29.762 0.136 0.000 1.383 64 H HN 0.266 nan 8.280 nan 0.000 0.508 65 Q N 0.329 120.232 119.800 0.172 0.000 2.096 65 Q HA -0.107 4.232 4.340 -0.002 0.000 0.204 65 Q C 2.490 178.492 176.000 0.003 0.000 0.982 65 Q CA 1.976 57.828 55.803 0.083 0.000 0.850 65 Q CB 0.060 28.864 28.738 0.110 0.000 0.901 65 Q HN 0.288 nan 8.270 nan 0.000 0.422 66 V N 0.125 120.054 119.914 0.025 0.000 2.343 66 V HA -0.356 3.763 4.120 -0.002 0.000 0.247 66 V C 2.478 178.554 176.094 -0.031 0.000 1.051 66 V CA 1.720 64.030 62.300 0.016 0.000 1.036 66 V CB -0.629 31.217 31.823 0.039 0.000 0.654 66 V HN 0.613 nan 8.190 nan 0.000 0.451 67 C N -0.684 118.576 119.300 -0.068 0.000 2.413 67 C HA -0.139 4.320 4.460 -0.002 0.000 0.276 67 C C 2.745 177.567 174.990 -0.281 0.000 1.236 67 C CA 1.053 60.001 59.018 -0.117 0.000 1.735 67 C CB -0.935 26.752 27.740 -0.088 0.000 2.031 67 C HN 0.444 nan 8.230 nan 0.000 0.474 68 V N 0.692 120.307 119.914 -0.498 0.000 2.358 68 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 68 V C 2.360 178.391 176.094 -0.105 0.000 1.047 68 V CA 1.970 63.931 62.300 -0.565 0.000 1.035 68 V CB -0.744 30.750 31.823 -0.548 0.000 0.658 68 V HN 0.604 nan 8.190 nan 0.000 0.452 69 E N 0.415 120.569 120.200 -0.077 0.000 2.038 69 E HA -0.242 4.107 4.350 -0.002 0.000 0.195 69 E C 2.352 178.936 176.600 -0.027 0.000 1.000 69 E CA 1.461 57.836 56.400 -0.042 0.000 0.803 69 E CB -0.391 29.298 29.700 -0.019 0.000 0.750 69 E HN 0.592 nan 8.360 nan 0.000 0.448 70 A N 0.999 123.802 122.820 -0.027 0.000 1.883 70 A HA -0.212 4.106 4.320 -0.002 0.000 0.217 70 A C 2.019 179.572 177.584 -0.053 0.000 1.186 70 A CA 1.319 53.339 52.037 -0.028 0.000 0.624 70 A CB -0.845 18.154 19.000 -0.002 0.000 0.822 70 A HN 0.339 nan 8.150 nan 0.000 0.444 71 F N -0.671 119.134 119.950 -0.242 0.000 2.075 71 F HA -0.166 4.359 4.527 -0.003 0.000 0.297 71 F C 1.894 177.363 175.800 -0.552 0.000 1.113 71 F CA 1.982 59.748 58.000 -0.389 0.000 1.218 71 F CB -0.226 38.451 39.000 -0.539 0.000 0.984 71 F HN 0.214 nan 8.300 nan 0.000 0.472 72 F N 0.259 120.219 119.950 0.016 0.000 2.407 72 F HA 0.017 4.543 4.527 -0.002 0.000 0.299 72 F C 2.374 178.067 175.800 -0.178 0.000 1.097 72 F CA 0.876 58.820 58.000 -0.093 0.000 1.422 72 F CB -0.578 38.408 39.000 -0.024 0.000 1.067 72 F HN -0.189 nan 8.300 nan 0.000 0.539 73 R N -0.110 120.361 120.500 -0.049 0.000 2.115 73 R HA -0.068 4.271 4.340 -0.002 0.000 0.230 73 R C 2.509 178.714 176.300 -0.159 0.000 1.111 73 R CA 1.016 57.062 56.100 -0.092 0.000 0.976 73 R CB -0.961 29.290 30.300 -0.082 0.000 0.870 73 R HN 0.355 nan 8.270 nan 0.000 0.445 74 G N -0.153 108.497 108.800 -0.251 0.000 2.498 74 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.219 74 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.219 74 G C 1.007 175.667 174.900 -0.400 0.000 1.119 74 G CA 0.545 45.445 45.100 -0.333 0.000 0.766 74 G HN 0.343 nan 8.290 nan 0.000 0.552 75 C N 0.345 119.385 119.300 -0.433 0.000 2.754 75 C HA 0.533 4.991 4.460 -0.002 0.000 0.276 75 C C 2.050 176.919 174.990 -0.202 0.000 1.264 75 C CA -0.140 58.624 59.018 -0.424 0.000 1.700 75 C CB -0.909 26.478 27.740 -0.589 0.000 1.885 75 C HN 0.751 nan 8.230 nan 0.000 0.607 76 G N 0.807 109.526 108.800 -0.135 0.000 2.143 76 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.249 76 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.249 76 G C 0.013 174.912 174.900 -0.002 0.000 0.981 76 G CA 0.002 45.066 45.100 -0.059 0.000 0.665 76 G HN 0.384 nan 8.290 nan 0.000 0.528 77 M N -0.139 119.471 119.600 0.016 0.000 2.255 77 M HA 0.760 5.238 4.480 -0.002 0.000 0.336 77 M C 0.293 176.571 176.300 -0.036 0.000 1.135 77 M CA -0.118 55.209 55.300 0.044 0.000 1.145 77 M CB 1.268 33.937 32.600 0.114 0.000 1.473 77 M HN 0.317 nan 8.290 nan 0.000 0.462 78 E N 0.824 120.993 120.200 -0.052 0.000 2.392 78 E HA 0.392 4.740 4.350 -0.002 0.000 0.279 78 E C -1.848 174.709 176.600 -0.072 0.000 0.964 78 E CA -0.516 55.828 56.400 -0.094 0.000 0.777 78 E CB 1.080 30.770 29.700 -0.016 0.000 1.249 78 E HN 0.351 nan 8.360 nan 0.000 0.449 79 Y N 2.010 122.318 120.300 0.013 0.000 2.717 79 Y HA 0.275 4.824 4.550 -0.002 0.000 0.330 79 Y C 1.872 177.773 175.900 0.003 0.000 1.217 79 Y CA 1.936 60.037 58.100 0.002 0.000 1.506 79 Y CB 0.573 39.032 38.460 -0.002 0.000 1.268 79 Y HN 0.770 nan 8.280 nan 0.000 0.561 80 G N 2.282 111.184 108.800 0.170 0.000 2.220 80 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.269 80 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.269 80 G C 0.424 175.360 174.900 0.061 0.000 0.977 80 G CA 0.282 45.435 45.100 0.089 0.000 0.634 80 G HN 0.531 nan 8.290 nan 0.000 0.539 81 K N 1.503 121.938 120.400 0.059 0.000 2.267 81 K HA 0.319 4.637 4.320 -0.002 0.000 0.282 81 K C -0.114 176.518 176.600 0.053 0.000 1.078 81 K CA -0.337 55.979 56.287 0.049 0.000 0.903 81 K CB 0.256 32.782 32.500 0.044 0.000 1.111 81 K HN 0.419 nan 8.250 nan 0.000 0.475 82 E N 4.804 125.036 120.200 0.054 0.000 2.194 82 E HA 0.194 4.543 4.350 -0.002 0.000 0.284 82 E C -0.293 176.366 176.600 0.097 0.000 1.035 82 E CA -0.446 55.991 56.400 0.062 0.000 0.836 82 E CB 1.099 30.830 29.700 0.050 0.000 1.070 82 E HN 0.352 nan 8.360 nan 0.000 0.401 83 I N 2.363 123.020 120.570 0.145 0.000 2.447 83 I HA 0.284 4.453 4.170 -0.002 0.000 0.287 83 I C 0.341 176.645 176.117 0.312 0.000 1.023 83 I CA -0.859 60.565 61.300 0.207 0.000 1.083 83 I CB 1.089 39.240 38.000 0.251 0.000 1.245 83 I HN 0.445 nan 8.210 nan 0.000 0.434 84 A N 4.733 127.698 122.820 0.241 0.000 2.313 84 A HA 0.269 4.588 4.320 -0.002 0.000 0.261 84 A C 0.889 178.549 177.584 0.127 0.000 1.090 84 A CA -0.160 52.018 52.037 0.234 0.000 0.807 84 A CB 0.107 19.185 19.000 0.129 0.000 1.055 84 A HN 0.681 nan 8.150 nan 0.000 0.492 85 F N 1.874 121.568 119.950 -0.426 0.000 2.120 85 F HA -0.084 4.441 4.527 -0.003 0.000 0.300 85 F C -0.883 174.836 175.800 -0.134 0.000 1.095 85 F CA 2.457 60.041 58.000 -0.693 0.000 1.249 85 F CB -1.058 37.276 39.000 -1.111 0.000 0.995 85 F HN 0.398 nan 8.300 nan 0.000 0.480 86 P HA -0.159 nan 4.420 nan 0.000 0.217 86 P C 1.239 178.442 177.300 -0.161 0.000 1.150 86 P CA 1.641 64.614 63.100 -0.212 0.000 0.832 86 P CB -0.007 31.666 31.700 -0.044 0.000 0.787 87 Q N -1.979 117.793 119.800 -0.046 0.000 2.137 87 Q HA -0.053 4.286 4.340 -0.002 0.000 0.198 87 Q C 1.840 177.865 176.000 0.042 0.000 0.960 87 Q CA 0.976 56.781 55.803 0.004 0.000 0.847 87 Q CB -1.280 27.489 28.738 0.052 0.000 0.915 87 Q HN 0.198 nan 8.270 nan 0.000 0.448 88 F N 0.443 120.364 119.950 -0.049 0.000 2.091 88 F HA -0.259 4.266 4.527 -0.003 0.000 0.299 88 F C 1.715 177.515 175.800 -0.000 0.000 1.103 88 F CA 1.168 59.209 58.000 0.069 0.000 1.228 88 F CB -0.260 38.896 39.000 0.260 0.000 0.984 88 F HN 0.159 nan 8.300 nan 0.000 0.477 89 L N 0.525 121.601 121.223 -0.243 0.000 2.056 89 L HA -0.180 4.158 4.340 -0.002 0.000 0.207 89 L C 1.992 178.750 176.870 -0.186 0.000 1.078 89 L CA 1.889 56.513 54.840 -0.360 0.000 0.749 89 L CB -1.050 40.649 42.059 -0.600 0.000 0.901 89 L HN 0.039 nan 8.230 nan 0.000 0.433 90 D N -0.508 119.794 120.400 -0.164 0.000 2.123 90 D HA -0.170 4.468 4.640 -0.002 0.000 0.196 90 D C 2.095 178.299 176.300 -0.159 0.000 0.992 90 D CA 1.454 55.370 54.000 -0.139 0.000 0.833 90 D CB -0.509 40.233 40.800 -0.097 0.000 0.954 90 D HN 0.484 nan 8.370 nan 0.000 0.455 91 G N -0.475 108.228 108.800 -0.161 0.000 2.421 91 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 91 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 91 G C 1.541 176.261 174.900 -0.299 0.000 1.171 91 G CA 0.488 45.452 45.100 -0.226 0.000 0.775 91 G HN 0.290 nan 8.290 nan 0.000 0.543 92 W N 1.096 122.151 121.300 -0.407 0.000 2.363 92 W HA 0.061 4.719 4.660 -0.002 0.000 0.296 92 W C 2.839 179.174 176.519 -0.307 0.000 1.212 92 W CA 1.296 58.428 57.345 -0.355 0.000 1.260 92 W CB 0.114 29.268 29.460 -0.510 0.000 1.131 92 W HN 0.135 nan 8.180 nan 0.000 0.530 93 K N -0.052 120.220 120.400 -0.213 0.000 2.032 93 K HA -0.245 4.074 4.320 -0.002 0.000 0.209 93 K C 1.921 178.278 176.600 -0.405 0.000 1.048 93 K CA 1.757 57.582 56.287 -0.770 0.000 0.927 93 K CB -0.502 31.517 32.500 -0.802 0.000 0.712 93 K HN 0.318 nan 8.250 nan 0.000 0.441 94 Q N 0.524 120.167 119.800 -0.261 0.000 2.079 94 Q HA -0.161 4.178 4.340 -0.002 0.000 0.200 94 Q C 2.237 178.109 176.000 -0.214 0.000 0.974 94 Q CA 1.007 56.697 55.803 -0.189 0.000 0.840 94 Q CB -0.197 28.439 28.738 -0.171 0.000 0.898 94 Q HN 0.173 nan 8.270 nan 0.000 0.430 95 L N 1.015 122.058 121.223 -0.300 0.000 1.970 95 L HA -0.164 4.174 4.340 -0.002 0.000 0.212 95 L C 2.265 178.870 176.870 -0.441 0.000 1.071 95 L CA 2.264 56.862 54.840 -0.402 0.000 0.751 95 L CB -1.007 40.675 42.059 -0.628 0.000 0.889 95 L HN 0.142 nan 8.230 nan 0.000 0.432 96 A N -1.556 120.998 122.820 -0.444 0.000 1.892 96 A HA -0.264 4.054 4.320 -0.002 0.000 0.218 96 A C 2.268 179.686 177.584 -0.276 0.000 1.188 96 A CA 2.661 54.306 52.037 -0.653 0.000 0.631 96 A CB -1.388 17.593 19.000 -0.031 0.000 0.822 96 A HN 0.560 nan 8.150 nan 0.000 0.447 97 T N -0.541 113.993 114.554 -0.033 0.000 2.652 97 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 97 T C 2.302 176.969 174.700 -0.055 0.000 1.039 97 T CA 1.902 64.007 62.100 0.008 0.000 1.153 97 T CB -0.461 68.448 68.868 0.068 0.000 0.863 97 T HN 0.586 nan 8.240 nan 0.000 0.428 98 S N 0.649 116.292 115.700 -0.094 0.000 2.368 98 S HA -0.155 4.313 4.470 -0.002 0.000 0.225 98 S C 2.088 176.661 174.600 -0.045 0.000 1.030 98 S CA 1.157 59.312 58.200 -0.075 0.000 0.999 98 S CB -0.334 62.803 63.200 -0.104 0.000 0.844 98 S HN 0.427 nan 8.310 nan 0.000 0.459 99 E N 0.724 120.870 120.200 -0.090 0.000 2.106 99 E HA -0.058 4.290 4.350 -0.002 0.000 0.192 99 E C 2.174 178.861 176.600 0.146 0.000 0.984 99 E CA 0.936 57.358 56.400 0.036 0.000 0.806 99 E CB -0.325 29.397 29.700 0.037 0.000 0.750 99 E HN 0.539 nan 8.360 nan 0.000 0.458 100 L N 0.768 122.027 121.223 0.060 0.000 2.141 100 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 100 L C 2.423 179.385 176.870 0.154 0.000 1.094 100 L CA 1.146 56.058 54.840 0.121 0.000 0.763 100 L CB -0.258 41.813 42.059 0.022 0.000 0.908 100 L HN 0.027 nan 8.230 nan 0.000 0.437 101 K N 0.207 120.659 120.400 0.086 0.000 2.057 101 K HA -0.170 4.149 4.320 -0.002 0.000 0.206 101 K C 2.142 178.803 176.600 0.101 0.000 1.050 101 K CA 1.254 57.587 56.287 0.077 0.000 0.935 101 K CB -0.065 32.453 32.500 0.031 0.000 0.715 101 K HN 0.202 nan 8.250 nan 0.000 0.439 102 K N 0.263 120.728 120.400 0.109 0.000 2.032 102 K HA -0.195 4.124 4.320 -0.002 0.000 0.209 102 K C 1.909 178.598 176.600 0.147 0.000 1.048 102 K CA 1.498 57.848 56.287 0.106 0.000 0.927 102 K CB -0.233 32.331 32.500 0.107 0.000 0.712 102 K HN 0.351 nan 8.250 nan 0.000 0.441 103 W N 1.450 122.786 121.300 0.060 0.000 2.318 103 W HA -0.229 4.430 4.660 -0.002 0.000 0.313 103 W C 1.873 178.419 176.519 0.044 0.000 1.221 103 W CA 2.155 59.544 57.345 0.072 0.000 1.266 103 W CB -0.347 29.177 29.460 0.108 0.000 1.150 103 W HN 0.113 nan 8.180 nan 0.000 0.496 104 A N 0.858 123.862 122.820 0.305 0.000 2.067 104 A HA -0.112 4.206 4.320 -0.002 0.000 0.219 104 A C 1.951 179.561 177.584 0.043 0.000 1.158 104 A CA 1.213 53.364 52.037 0.190 0.000 0.661 104 A CB -0.606 18.500 19.000 0.177 0.000 0.801 104 A HN 0.405 nan 8.150 nan 0.000 0.452 105 R N -0.621 119.892 120.500 0.020 0.000 2.359 105 R HA 0.118 4.456 4.340 -0.002 0.000 0.231 105 R C -0.229 176.033 176.300 -0.064 0.000 0.913 105 R CA 0.081 56.171 56.100 -0.017 0.000 1.075 105 R CB 0.066 30.366 30.300 -0.000 0.000 1.087 105 R HN 0.393 nan 8.270 nan 0.000 0.515 106 N N 1.766 120.387 118.700 -0.131 0.000 2.725 106 N HA -0.178 4.561 4.740 -0.002 0.000 0.249 106 N C -1.030 174.407 175.510 -0.121 0.000 1.103 106 N CA 1.169 54.106 53.050 -0.188 0.000 0.707 106 N CB -0.942 37.441 38.487 -0.174 0.000 1.043 106 N HN 0.504 nan 8.380 nan 0.000 0.553 107 E N 0.186 120.343 120.200 -0.072 0.000 2.248 107 E HA 0.417 4.766 4.350 -0.002 0.000 0.272 107 E C -2.214 174.381 176.600 -0.008 0.000 1.008 107 E CA -1.760 54.622 56.400 -0.030 0.000 0.856 107 E CB 0.834 30.532 29.700 -0.002 0.000 1.120 107 E HN 0.013 nan 8.360 nan 0.000 0.397 108 P HA -0.015 nan 4.420 nan 0.000 0.269 108 P C -0.793 176.567 177.300 0.100 0.000 1.209 108 P CA -0.055 63.074 63.100 0.048 0.000 0.776 108 P CB 0.492 32.218 31.700 0.043 0.000 0.876 109 T N -0.896 113.756 114.554 0.164 0.000 2.885 109 T HA 0.392 4.740 4.350 -0.002 0.000 0.285 109 T C 1.149 175.995 174.700 0.243 0.000 1.019 109 T CA -0.887 61.352 62.100 0.231 0.000 1.010 109 T CB 0.673 69.764 68.868 0.373 0.000 1.022 109 T HN 0.115 nan 8.240 nan 0.000 0.466 110 L N 2.052 123.416 121.223 0.235 0.000 2.083 110 L HA 0.030 4.369 4.340 -0.002 0.000 0.209 110 L C 2.501 179.676 176.870 0.508 0.000 1.083 110 L CA 1.103 56.116 54.840 0.289 0.000 0.752 110 L CB -0.536 41.627 42.059 0.173 0.000 0.899 110 L HN 0.719 nan 8.230 nan 0.000 0.433 111 I N -0.101 120.830 120.570 0.601 0.000 2.252 111 I HA -0.288 3.880 4.170 -0.002 0.000 0.245 111 I C 2.814 179.196 176.117 0.441 0.000 1.102 111 I CA 0.995 62.695 61.300 0.668 0.000 1.385 111 I CB 0.027 38.386 38.000 0.597 0.000 1.064 111 I HN 0.177 nan 8.210 nan 0.000 0.414 112 R N 1.220 121.946 120.500 0.377 0.000 2.115 112 R HA -0.181 4.158 4.340 -0.002 0.000 0.230 112 R C 1.944 178.392 176.300 0.246 0.000 1.111 112 R CA 1.747 58.020 56.100 0.288 0.000 0.976 112 R CB -0.424 30.046 30.300 0.283 0.000 0.870 112 R HN 0.417 nan 8.270 nan 0.000 0.445 113 E N -1.211 119.148 120.200 0.265 0.000 2.072 113 E HA -0.192 4.156 4.350 -0.002 0.000 0.191 113 E C 1.340 178.113 176.600 0.289 0.000 0.985 113 E CA 1.183 57.721 56.400 0.231 0.000 0.801 113 E CB -0.325 29.492 29.700 0.195 0.000 0.750 113 E HN 0.367 nan 8.360 nan 0.000 0.452 114 W N 1.305 122.661 121.300 0.093 0.000 2.354 114 W HA -0.058 4.601 4.660 -0.002 0.000 0.315 114 W C 2.198 178.742 176.519 0.041 0.000 1.206 114 W CA 1.798 59.148 57.345 0.008 0.000 1.290 114 W CB -1.046 28.370 29.460 -0.074 0.000 1.152 114 W HN 0.065 nan 8.180 nan 0.000 0.489 115 G N 0.379 109.254 108.800 0.125 0.000 2.469 115 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.219 115 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.219 115 G C 1.391 176.393 174.900 0.171 0.000 1.150 115 G CA 1.411 46.527 45.100 0.026 0.000 0.763 115 G HN 0.234 nan 8.290 nan 0.000 0.561 116 D N 0.778 121.293 120.400 0.191 0.000 2.123 116 D HA -0.075 4.563 4.640 -0.002 0.000 0.196 116 D C 2.855 179.323 176.300 0.280 0.000 0.992 116 D CA 1.301 55.425 54.000 0.207 0.000 0.833 116 D CB -0.302 40.597 40.800 0.165 0.000 0.954 116 D HN 0.312 nan 8.370 nan 0.000 0.455 117 A N 0.460 123.457 122.820 0.296 0.000 1.898 117 A HA -0.109 4.209 4.320 -0.002 0.000 0.216 117 A C 2.571 180.386 177.584 0.386 0.000 1.181 117 A CA 1.100 53.336 52.037 0.332 0.000 0.620 117 A CB -0.656 18.553 19.000 0.349 0.000 0.819 117 A HN 0.143 nan 8.150 nan 0.000 0.442 118 V N -1.358 118.816 119.914 0.434 0.000 2.307 118 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 118 V C 2.260 178.600 176.094 0.410 0.000 1.045 118 V CA 2.036 64.578 62.300 0.403 0.000 1.024 118 V CB -0.931 31.084 31.823 0.319 0.000 0.651 118 V HN 0.608 nan 8.190 nan 0.000 0.449 119 F N 1.639 121.728 119.950 0.232 0.000 2.095 119 F HA -0.255 4.271 4.527 -0.003 0.000 0.298 119 F C 2.257 178.189 175.800 0.220 0.000 1.104 119 F CA 2.283 60.412 58.000 0.216 0.000 1.232 119 F CB -0.356 38.720 39.000 0.127 0.000 0.987 119 F HN 0.292 nan 8.300 nan 0.000 0.475 120 D N 0.286 120.908 120.400 0.371 0.000 2.133 120 D HA -0.233 4.406 4.640 -0.002 0.000 0.195 120 D C 2.131 178.492 176.300 0.101 0.000 0.997 120 D CA 2.105 56.247 54.000 0.236 0.000 0.840 120 D CB -0.346 40.583 40.800 0.214 0.000 0.947 120 D HN 0.440 nan 8.370 nan 0.000 0.452 121 I N -0.817 119.798 120.570 0.075 0.000 2.226 121 I HA -0.217 3.951 4.170 -0.002 0.000 0.245 121 I C 1.998 178.026 176.117 -0.150 0.000 1.100 121 I CA 0.714 61.969 61.300 -0.073 0.000 1.374 121 I CB -0.358 37.549 38.000 -0.155 0.000 1.057 121 I HN -0.004 nan 8.210 nan 0.000 0.413 122 F N 0.781 120.647 119.950 -0.140 0.000 2.186 122 F HA -0.188 4.337 4.527 -0.002 0.000 0.299 122 F C 1.410 177.138 175.800 -0.121 0.000 1.090 122 F CA 1.113 59.043 58.000 -0.117 0.000 1.307 122 F CB -0.182 38.779 39.000 -0.066 0.000 1.019 122 F HN 0.017 nan 8.300 nan 0.000 0.489 123 D N 0.620 120.989 120.400 -0.052 0.000 2.608 123 D HA 0.003 4.641 4.640 -0.002 0.000 0.224 123 D C 1.139 177.446 176.300 0.012 0.000 1.123 123 D CA 0.192 54.142 54.000 -0.085 0.000 1.030 123 D CB 0.039 40.718 40.800 -0.201 0.000 1.093 123 D HN -0.033 nan 8.370 nan 0.000 0.497 124 K N 1.069 121.494 120.400 0.042 0.000 2.148 124 K HA -0.105 4.214 4.320 -0.002 0.000 0.204 124 K C 0.950 177.577 176.600 0.045 0.000 1.050 124 K CA 0.880 57.192 56.287 0.042 0.000 0.942 124 K CB 0.089 32.631 32.500 0.070 0.000 0.724 124 K HN 0.489 nan 8.250 nan 0.000 0.446 125 D N -0.761 119.671 120.400 0.053 0.000 2.339 125 D HA 0.041 4.679 4.640 -0.002 0.000 0.217 125 D C 0.909 177.245 176.300 0.060 0.000 1.050 125 D CA 0.480 54.512 54.000 0.052 0.000 0.856 125 D CB -0.174 40.657 40.800 0.052 0.000 0.922 125 D HN 0.159 nan 8.370 nan 0.000 0.518 126 G N 0.937 109.779 108.800 0.069 0.000 2.249 126 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.273 126 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.273 126 G C 0.987 175.947 174.900 0.101 0.000 1.036 126 G CA 0.880 46.033 45.100 0.089 0.000 0.824 126 G HN 0.650 nan 8.290 nan 0.000 0.504 127 S N -1.178 114.584 115.700 0.104 0.000 2.522 127 S HA 0.359 4.828 4.470 -0.002 0.000 0.227 127 S C 2.294 176.983 174.600 0.148 0.000 0.986 127 S CA 1.266 59.530 58.200 0.108 0.000 0.929 127 S CB 0.086 63.343 63.200 0.096 0.000 0.769 127 S HN 2.355 nan 8.310 nan 0.000 0.529 128 G N 0.008 108.940 108.800 0.220 0.000 2.159 128 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.256 128 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.256 128 G C 0.132 175.283 174.900 0.418 0.000 0.977 128 G CA 0.444 45.727 45.100 0.305 0.000 0.652 128 G HN 1.037 nan 8.290 nan 0.000 0.531 129 T N -0.482 114.286 114.554 0.357 0.000 2.903 129 T HA 0.661 5.009 4.350 -0.002 0.000 0.299 129 T C -0.686 174.112 174.700 0.163 0.000 1.093 129 T CA -0.648 61.651 62.100 0.331 0.000 1.002 129 T CB 1.290 70.268 68.868 0.183 0.000 1.127 129 T HN 0.517 nan 8.240 nan 0.000 0.488 130 I N 4.592 125.241 120.570 0.131 0.000 2.328 130 I HA 0.300 4.469 4.170 -0.002 0.000 0.287 130 I C 1.089 177.358 176.117 0.253 0.000 1.012 130 I CA -0.727 60.621 61.300 0.080 0.000 1.195 130 I CB 1.727 39.724 38.000 -0.005 0.000 1.350 130 I HN 0.752 nan 8.210 nan 0.000 0.464 131 T N 2.533 117.221 114.554 0.222 0.000 2.849 131 T HA 0.162 4.510 4.350 -0.002 0.000 0.284 131 T C 0.994 175.750 174.700 0.094 0.000 1.004 131 T CA -0.720 61.503 62.100 0.205 0.000 1.021 131 T CB 1.438 70.367 68.868 0.102 0.000 1.013 131 T HN 0.429 nan 8.240 nan 0.000 0.527 132 L N 1.229 122.265 121.223 -0.310 0.000 2.079 132 L HA -0.067 4.271 4.340 -0.002 0.000 0.210 132 L C 2.274 179.018 176.870 -0.209 0.000 1.081 132 L CA 2.287 56.662 54.840 -0.775 0.000 0.752 132 L CB -1.108 40.414 42.059 -0.894 0.000 0.896 132 L HN 0.927 nan 8.230 nan 0.000 0.433 133 D N -1.087 119.259 120.400 -0.090 0.000 2.117 133 D HA -0.254 4.385 4.640 -0.002 0.000 0.198 133 D C 1.757 178.081 176.300 0.041 0.000 0.982 133 D CA 1.605 55.588 54.000 -0.029 0.000 0.828 133 D CB -0.540 40.246 40.800 -0.024 0.000 0.967 133 D HN 0.546 nan 8.370 nan 0.000 0.464 134 E N -0.497 119.778 120.200 0.124 0.000 2.110 134 E HA -0.124 4.224 4.350 -0.002 0.000 0.193 134 E C 1.881 178.727 176.600 0.411 0.000 0.988 134 E CA 0.684 57.229 56.400 0.242 0.000 0.804 134 E CB -0.264 29.591 29.700 0.258 0.000 0.745 134 E HN 0.491 nan 8.360 nan 0.000 0.458 135 W N 1.735 123.134 121.300 0.165 0.000 2.441 135 W HA -0.086 4.572 4.660 -0.002 0.000 0.302 135 W C 1.701 178.320 176.519 0.166 0.000 1.191 135 W CA 0.891 58.361 57.345 0.207 0.000 1.327 135 W CB 0.031 29.574 29.460 0.139 0.000 1.128 135 W HN -0.089 nan 8.180 nan 0.000 0.522 136 K N 0.424 120.888 120.400 0.106 0.000 2.097 136 K HA -0.165 4.153 4.320 -0.002 0.000 0.206 136 K C 2.237 178.756 176.600 -0.136 0.000 1.049 136 K CA 1.443 57.705 56.287 -0.041 0.000 0.933 136 K CB -0.443 32.038 32.500 -0.032 0.000 0.717 136 K HN 0.100 nan 8.250 nan 0.000 0.442 137 A N 0.442 123.160 122.820 -0.171 0.000 1.892 137 A HA -0.196 4.122 4.320 -0.002 0.000 0.218 137 A C 1.480 178.676 177.584 -0.647 0.000 1.188 137 A CA 1.637 53.407 52.037 -0.445 0.000 0.631 137 A CB -0.496 18.157 19.000 -0.578 0.000 0.822 137 A HN 0.360 nan 8.150 nan 0.000 0.447 138 Y N -1.280 118.956 120.300 -0.107 0.000 2.430 138 Y HA 0.282 4.830 4.550 -0.003 0.000 0.248 138 Y C 2.435 178.229 175.900 -0.176 0.000 1.108 138 Y CA -0.442 57.544 58.100 -0.189 0.000 1.264 138 Y CB -0.678 37.519 38.460 -0.438 0.000 1.172 138 Y HN 0.269 nan 8.280 nan 0.000 0.520 139 G N 1.076 109.778 108.800 -0.163 0.000 2.672 139 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.218 139 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.218 139 G C 1.803 176.619 174.900 -0.139 0.000 1.238 139 G CA 1.372 46.264 45.100 -0.346 0.000 0.791 139 G HN 0.248 nan 8.290 nan 0.000 0.606 140 K N -0.566 119.773 120.400 -0.101 0.000 2.103 140 K HA 0.016 4.335 4.320 -0.002 0.000 0.204 140 K C 2.581 179.165 176.600 -0.026 0.000 1.052 140 K CA 0.593 56.850 56.287 -0.049 0.000 0.945 140 K CB -0.195 32.279 32.500 -0.044 0.000 0.722 140 K HN 0.195 nan 8.250 nan 0.000 0.443 141 I N 1.405 121.957 120.570 -0.030 0.000 2.179 141 I HA -0.248 3.920 4.170 -0.002 0.000 0.242 141 I C 2.479 178.612 176.117 0.026 0.000 1.088 141 I CA 1.604 62.903 61.300 -0.002 0.000 1.357 141 I CB -1.397 36.606 38.000 0.005 0.000 1.051 141 I HN 0.139 nan 8.210 nan 0.000 0.409 142 S N -0.052 115.668 115.700 0.034 0.000 2.489 142 S HA 0.120 4.588 4.470 -0.002 0.000 0.228 142 S C 1.756 176.395 174.600 0.064 0.000 0.995 142 S CA 0.755 58.978 58.200 0.038 0.000 0.934 142 S CB -0.044 63.165 63.200 0.014 0.000 0.771 142 S HN 0.633 nan 8.310 nan 0.000 0.522 143 G N 0.547 109.376 108.800 0.048 0.000 2.179 143 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.220 143 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.220 143 G C 0.495 175.422 174.900 0.045 0.000 0.990 143 G CA 0.189 45.314 45.100 0.042 0.000 0.646 143 G HN 0.500 nan 8.290 nan 0.000 0.517 144 I N 1.319 121.939 120.570 0.084 0.000 2.353 144 I HA 0.024 4.193 4.170 -0.002 0.000 0.248 144 I C 2.515 178.724 176.117 0.152 0.000 1.119 144 I CA 2.360 63.763 61.300 0.171 0.000 1.417 144 I CB 0.037 38.121 38.000 0.140 0.000 1.078 144 I HN 0.201 nan 8.210 nan 0.000 0.421 145 S N -1.029 114.698 115.700 0.045 0.000 2.497 145 S HA 0.159 4.627 4.470 -0.002 0.000 0.221 145 S C -1.341 173.281 174.600 0.038 0.000 1.037 145 S CA -0.122 58.109 58.200 0.051 0.000 0.920 145 S CB -0.493 62.716 63.200 0.016 0.000 0.800 145 S HN 0.121 nan 8.310 nan 0.000 0.505 146 P HA -0.160 nan 4.420 nan 0.000 0.047 146 P C -0.223 177.080 177.300 0.005 0.000 1.097 146 P CA 1.507 64.609 63.100 0.003 0.000 1.019 146 P CB -1.007 30.690 31.700 -0.005 0.000 1.861 147 S N -4.008 111.699 115.700 0.012 0.000 2.588 147 S HA 0.359 4.827 4.470 -0.002 0.000 0.269 147 S C 0.873 175.484 174.600 0.017 0.000 1.157 147 S CA -0.831 57.376 58.200 0.010 0.000 0.824 147 S CB 1.364 64.571 63.200 0.011 0.000 1.126 147 S HN -0.087 nan 8.310 nan 0.000 0.464 148 Q N 0.877 120.684 119.800 0.011 0.000 2.050 148 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 148 Q C 1.594 177.615 176.000 0.034 0.000 0.980 148 Q CA 2.201 58.014 55.803 0.016 0.000 0.840 148 Q CB -0.320 28.420 28.738 0.002 0.000 0.898 148 Q HN 0.856 nan 8.270 nan 0.000 0.424 149 E N 0.936 121.152 120.200 0.026 0.000 2.049 149 E HA -0.225 4.123 4.350 -0.002 0.000 0.198 149 E C 1.697 178.325 176.600 0.047 0.000 1.007 149 E CA 1.519 57.937 56.400 0.030 0.000 0.809 149 E CB -0.090 29.621 29.700 0.019 0.000 0.749 149 E HN 0.289 nan 8.360 nan 0.000 0.450 150 D N 0.026 120.454 120.400 0.047 0.000 2.117 150 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 150 D C 1.949 178.319 176.300 0.117 0.000 0.987 150 D CA 0.730 54.765 54.000 0.059 0.000 0.829 150 D CB -0.596 40.232 40.800 0.046 0.000 0.961 150 D HN 0.200 nan 8.370 nan 0.000 0.460 151 C N 0.916 120.300 119.300 0.139 0.000 2.432 151 C HA -0.128 4.331 4.460 -0.002 0.000 0.277 151 C C 2.441 177.637 174.990 0.344 0.000 1.249 151 C CA 0.963 60.133 59.018 0.255 0.000 1.725 151 C CB -0.840 26.983 27.740 0.137 0.000 2.028 151 C HN 0.348 nan 8.230 nan 0.000 0.477 152 E N 0.323 120.639 120.200 0.193 0.000 2.107 152 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 152 E C 2.378 179.077 176.600 0.165 0.000 0.982 152 E CA 1.085 57.579 56.400 0.157 0.000 0.809 152 E CB -0.260 29.482 29.700 0.069 0.000 0.756 152 E HN 0.723 nan 8.360 nan 0.000 0.459 153 A N 1.570 124.463 122.820 0.121 0.000 1.851 153 A HA -0.236 4.082 4.320 -0.002 0.000 0.216 153 A C 2.545 180.186 177.584 0.095 0.000 1.195 153 A CA 2.488 54.575 52.037 0.084 0.000 0.622 153 A CB -1.406 17.618 19.000 0.040 0.000 0.831 153 A HN 0.410 nan 8.150 nan 0.000 0.444 154 T N -3.133 111.486 114.554 0.108 0.000 2.803 154 T HA -0.206 4.143 4.350 -0.002 0.000 0.269 154 T C 1.698 176.381 174.700 -0.027 0.000 1.052 154 T CA 1.634 63.786 62.100 0.088 0.000 1.136 154 T CB -0.585 68.370 68.868 0.145 0.000 0.864 154 T HN 0.356 nan 8.240 nan 0.000 0.467 155 F N 2.253 122.080 119.950 -0.206 0.000 2.102 155 F HA 0.058 4.584 4.527 -0.002 0.000 0.298 155 F C 2.714 178.347 175.800 -0.277 0.000 1.105 155 F CA 1.215 58.926 58.000 -0.481 0.000 1.239 155 F CB -0.153 38.605 39.000 -0.402 0.000 0.991 155 F HN -0.030 nan 8.300 nan 0.000 0.474 156 R N -1.233 119.289 120.500 0.036 0.000 2.096 156 R HA -0.220 4.118 4.340 -0.002 0.000 0.235 156 R C 2.165 178.403 176.300 -0.103 0.000 1.127 156 R CA 1.628 57.716 56.100 -0.020 0.000 0.968 156 R CB -0.825 29.517 30.300 0.072 0.000 0.861 156 R HN 0.441 nan 8.270 nan 0.000 0.440 157 H N -0.538 118.432 119.070 -0.166 0.000 2.423 157 H HA -0.043 4.511 4.556 -0.003 0.000 0.297 157 H C 1.621 176.806 175.328 -0.238 0.000 1.075 157 H CA 1.433 57.382 56.048 -0.164 0.000 1.342 157 H CB 0.003 29.693 29.762 -0.120 0.000 1.395 157 H HN 0.129 nan 8.280 nan 0.000 0.530 158 C N 0.112 119.160 119.300 -0.419 0.000 2.533 158 C HA 0.043 4.502 4.460 -0.002 0.000 0.272 158 C C 0.900 175.584 174.990 -0.510 0.000 1.371 158 C CA 0.207 58.915 59.018 -0.517 0.000 1.758 158 C CB -0.533 26.846 27.740 -0.602 0.000 1.972 158 C HN 0.601 nan 8.230 nan 0.000 0.522 159 D N 1.125 121.202 120.400 -0.539 0.000 2.508 159 D HA 0.124 4.763 4.640 -0.002 0.000 0.224 159 D C 1.044 177.162 176.300 -0.302 0.000 1.171 159 D CA 0.116 53.837 54.000 -0.464 0.000 1.006 159 D CB -0.199 40.291 40.800 -0.517 0.000 1.073 159 D HN 0.369 nan 8.370 nan 0.000 0.513 160 L N 1.593 122.646 121.223 -0.284 0.000 2.156 160 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 160 L C 1.587 178.356 176.870 -0.169 0.000 1.095 160 L CA 0.950 55.652 54.840 -0.230 0.000 0.770 160 L CB -0.172 41.744 42.059 -0.238 0.000 0.914 160 L HN 0.335 nan 8.230 nan 0.000 0.439 161 D N -1.672 118.632 120.400 -0.160 0.000 2.342 161 D HA -0.055 4.583 4.640 -0.002 0.000 0.221 161 D C 0.157 176.404 176.300 -0.089 0.000 1.101 161 D CA -0.333 53.599 54.000 -0.112 0.000 0.837 161 D CB -0.866 39.871 40.800 -0.104 0.000 0.938 161 D HN 0.221 nan 8.370 nan 0.000 0.508 162 N N -0.273 118.366 118.700 -0.103 0.000 2.701 162 N HA -0.255 4.484 4.740 -0.002 0.000 0.250 162 N C 0.470 175.953 175.510 -0.045 0.000 1.046 162 N CA 0.784 53.791 53.050 -0.072 0.000 0.733 162 N CB -1.144 37.314 38.487 -0.049 0.000 0.973 162 N HN 0.421 nan 8.380 nan 0.000 0.541 163 S N -1.762 113.905 115.700 -0.055 0.000 2.562 163 S HA 0.246 4.715 4.470 -0.002 0.000 0.221 163 S C 1.801 176.408 174.600 0.012 0.000 0.975 163 S CA 0.505 58.692 58.200 -0.022 0.000 0.918 163 S CB 0.487 63.670 63.200 -0.028 0.000 0.772 163 S HN 0.915 nan 8.310 nan 0.000 0.531 164 G N 1.556 110.370 108.800 0.024 0.000 2.179 164 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.260 164 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.260 164 G C -0.381 174.662 174.900 0.238 0.000 0.977 164 G CA 0.338 45.515 45.100 0.129 0.000 0.641 164 G HN 0.917 nan 8.290 nan 0.000 0.533 165 D N -0.927 119.528 120.400 0.091 0.000 2.583 165 D HA 0.611 5.250 4.640 -0.002 0.000 0.248 165 D C -0.281 175.944 176.300 -0.125 0.000 1.209 165 D CA -0.987 53.087 54.000 0.123 0.000 0.848 165 D CB 0.574 41.467 40.800 0.154 0.000 1.431 165 D HN 0.242 nan 8.370 nan 0.000 0.436 166 L N 0.686 121.840 121.223 -0.116 0.000 2.295 166 L HA 0.471 4.810 4.340 -0.002 0.000 0.285 166 L C -0.220 176.719 176.870 0.115 0.000 1.035 166 L CA -0.924 53.816 54.840 -0.167 0.000 0.806 166 L CB 1.270 43.144 42.059 -0.307 0.000 1.214 166 L HN 0.517 nan 8.230 nan 0.000 0.426 167 D N 1.220 121.625 120.400 0.008 0.000 2.385 167 D HA 0.171 4.809 4.640 -0.002 0.000 0.254 167 D C 0.683 176.810 176.300 -0.288 0.000 1.053 167 D CA -0.790 53.185 54.000 -0.042 0.000 0.992 167 D CB 1.737 42.478 40.800 -0.098 0.000 1.145 167 D HN 0.132 nan 8.370 nan 0.000 0.523 168 V N 0.513 119.903 119.914 -0.874 0.000 2.469 168 V HA -0.221 3.897 4.120 -0.002 0.000 0.251 168 V C 1.062 176.985 176.094 -0.286 0.000 1.064 168 V CA 2.122 63.910 62.300 -0.854 0.000 1.066 168 V CB -0.568 30.670 31.823 -0.975 0.000 0.667 168 V HN 0.535 nan 8.190 nan 0.000 0.461 169 D N -0.489 119.793 120.400 -0.195 0.000 2.117 169 D HA -0.157 4.481 4.640 -0.002 0.000 0.198 169 D C 2.080 178.299 176.300 -0.136 0.000 0.982 169 D CA 1.503 55.455 54.000 -0.081 0.000 0.828 169 D CB -0.076 40.699 40.800 -0.041 0.000 0.967 169 D HN 0.622 nan 8.370 nan 0.000 0.464 170 E N 0.624 120.703 120.200 -0.201 0.000 2.038 170 E HA -0.184 4.164 4.350 -0.002 0.000 0.195 170 E C 2.139 178.628 176.600 -0.184 0.000 1.000 170 E CA 0.825 57.093 56.400 -0.220 0.000 0.803 170 E CB -0.137 29.409 29.700 -0.257 0.000 0.750 170 E HN 0.183 nan 8.360 nan 0.000 0.448 171 M N 0.905 120.414 119.600 -0.151 0.000 2.080 171 M HA -0.194 4.284 4.480 -0.002 0.000 0.260 171 M C 2.481 178.751 176.300 -0.049 0.000 1.068 171 M CA 2.299 57.530 55.300 -0.115 0.000 1.109 171 M CB -0.331 32.259 32.600 -0.016 0.000 1.342 171 M HN 0.207 nan 8.290 nan 0.000 0.405 172 T N -1.480 113.067 114.554 -0.012 0.000 2.788 172 T HA -0.186 4.162 4.350 -0.002 0.000 0.268 172 T C 2.017 176.761 174.700 0.074 0.000 1.044 172 T CA 1.280 63.419 62.100 0.064 0.000 1.139 172 T CB -0.639 68.297 68.868 0.113 0.000 0.867 172 T HN 0.409 nan 8.240 nan 0.000 0.454 173 R N 0.959 121.467 120.500 0.012 0.000 2.075 173 R HA -0.042 4.296 4.340 -0.002 0.000 0.232 173 R C 2.416 178.680 176.300 -0.061 0.000 1.126 173 R CA 1.239 57.311 56.100 -0.046 0.000 0.963 173 R CB -0.475 29.783 30.300 -0.070 0.000 0.858 173 R HN 0.442 nan 8.270 nan 0.000 0.435 174 Q N -0.334 119.424 119.800 -0.070 0.000 2.079 174 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 174 Q C 2.084 178.099 176.000 0.024 0.000 0.974 174 Q CA 1.287 57.050 55.803 -0.067 0.000 0.840 174 Q CB -0.695 27.951 28.738 -0.153 0.000 0.898 174 Q HN 0.601 nan 8.270 nan 0.000 0.430 175 H N 0.611 119.656 119.070 -0.043 0.000 2.319 175 H HA -0.097 4.458 4.556 -0.002 0.000 0.299 175 H C 2.178 177.594 175.328 0.147 0.000 1.092 175 H CA 1.442 57.531 56.048 0.067 0.000 1.302 175 H CB 0.019 29.803 29.762 0.037 0.000 1.373 175 H HN 0.207 nan 8.280 nan 0.000 0.497 176 L N 0.100 121.376 121.223 0.088 0.000 2.027 176 L HA -0.049 4.290 4.340 -0.002 0.000 0.206 176 L C 2.741 179.632 176.870 0.035 0.000 1.074 176 L CA 1.510 56.330 54.840 -0.034 0.000 0.745 176 L CB -0.716 41.318 42.059 -0.041 0.000 0.898 176 L HN 0.323 nan 8.230 nan 0.000 0.433 177 G N -0.588 108.220 108.800 0.013 0.000 2.442 177 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.219 177 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.219 177 G C 1.429 176.352 174.900 0.038 0.000 1.141 177 G CA 0.985 46.097 45.100 0.020 0.000 0.763 177 G HN 0.457 nan 8.290 nan 0.000 0.554 178 F N -0.394 119.456 119.950 -0.166 0.000 2.146 178 F HA 0.079 4.605 4.527 -0.002 0.000 0.298 178 F C 2.207 177.791 175.800 -0.359 0.000 1.096 178 F CA 1.360 59.138 58.000 -0.371 0.000 1.275 178 F CB 0.012 38.621 39.000 -0.650 0.000 1.008 178 F HN 0.240 nan 8.300 nan 0.000 0.480 179 W N -2.784 118.650 121.300 0.223 0.000 2.683 179 W HA -0.017 4.642 4.660 -0.001 0.000 0.267 179 W C 1.851 178.821 176.519 0.753 0.000 1.243 179 W CA -0.049 57.449 57.345 0.255 0.000 1.380 179 W CB -0.327 29.242 29.460 0.183 0.000 1.063 179 W HN -0.100 nan 8.180 nan 0.000 0.599 180 Y N 0.212 120.944 120.300 0.719 0.000 2.230 180 Y HA -0.017 4.531 4.550 -0.003 0.000 0.294 180 Y C 2.531 178.640 175.900 0.347 0.000 1.120 180 Y CA 1.394 59.876 58.100 0.638 0.000 1.129 180 Y CB -1.247 37.464 38.460 0.419 0.000 1.040 180 Y HN -0.111 nan 8.280 nan 0.000 0.519 181 T N -3.122 111.632 114.554 0.333 0.000 3.044 181 T HA 0.218 4.567 4.350 -0.002 0.000 0.260 181 T C 0.679 175.378 174.700 -0.002 0.000 1.019 181 T CA -0.123 62.008 62.100 0.052 0.000 0.921 181 T CB -0.176 68.693 68.868 0.001 0.000 1.053 181 T HN 0.033 nan 8.240 nan 0.000 0.533 182 L N 2.324 123.597 121.223 0.083 0.000 3.739 182 L HA -0.132 4.206 4.340 -0.002 0.000 0.442 182 L C -0.328 176.510 176.870 -0.053 0.000 1.241 182 L CA 0.305 55.142 54.840 -0.005 0.000 0.819 182 L CB -1.651 40.434 42.059 0.043 0.000 1.679 182 L HN 0.478 nan 8.230 nan 0.000 0.889 183 D N 0.390 120.764 120.400 -0.043 0.000 2.371 183 D HA 0.179 4.818 4.640 -0.002 0.000 0.256 183 D C -1.224 175.060 176.300 -0.026 0.000 1.193 183 D CA -1.638 52.339 54.000 -0.039 0.000 0.881 183 D CB 1.316 42.094 40.800 -0.037 0.000 1.143 183 D HN 0.138 nan 8.370 nan 0.000 0.473 184 P HA -0.091 nan 4.420 nan 0.000 0.220 184 P C 0.647 177.970 177.300 0.038 0.000 1.148 184 P CA 0.958 64.057 63.100 -0.002 0.000 0.803 184 P CB 0.271 31.965 31.700 -0.010 0.000 0.782 185 E N -0.626 119.587 120.200 0.021 0.000 2.338 185 E HA -0.041 4.308 4.350 -0.002 0.000 0.197 185 E C 1.635 178.272 176.600 0.063 0.000 1.007 185 E CA 0.801 57.216 56.400 0.025 0.000 0.849 185 E CB -0.293 29.380 29.700 -0.045 0.000 0.774 185 E HN 0.212 nan 8.360 nan 0.000 0.506 186 A N 0.656 123.537 122.820 0.101 0.000 2.308 186 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 186 A C 1.025 178.831 177.584 0.369 0.000 1.216 186 A CA -0.017 52.149 52.037 0.215 0.000 0.864 186 A CB 0.246 19.320 19.000 0.123 0.000 0.902 186 A HN -0.006 nan 8.150 nan 0.000 0.499 187 D N 0.784 121.319 120.400 0.225 0.000 2.228 187 D HA -0.123 4.516 4.640 -0.002 0.000 0.203 187 D C 1.766 178.099 176.300 0.055 0.000 0.988 187 D CA 1.691 55.776 54.000 0.141 0.000 0.864 187 D CB -0.219 40.602 40.800 0.036 0.000 0.928 187 D HN 0.453 nan 8.370 nan 0.000 0.469 188 G N 0.020 108.603 108.800 -0.361 0.000 3.233 188 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.227 188 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.227 188 G C 1.380 176.077 174.900 -0.339 0.000 1.175 188 G CA -0.212 44.555 45.100 -0.555 0.000 0.781 188 G HN 0.190 nan 8.290 nan 0.000 0.542 189 L N -0.570 120.540 121.223 -0.189 0.000 2.079 189 L HA 0.057 4.395 4.340 -0.002 0.000 0.210 189 L C 1.384 177.920 176.870 -0.557 0.000 1.081 189 L CA 1.552 56.183 54.840 -0.348 0.000 0.752 189 L CB -0.315 41.414 42.059 -0.551 0.000 0.896 189 L HN 0.327 nan 8.230 nan 0.000 0.433 190 Y N -0.177 119.927 120.300 -0.326 0.000 2.681 190 Y HA 0.550 5.098 4.550 -0.003 0.000 0.267 190 Y C 1.194 177.028 175.900 -0.110 0.000 1.166 190 Y CA -0.134 57.832 58.100 -0.224 0.000 1.209 190 Y CB -0.126 38.108 38.460 -0.376 0.000 1.161 190 Y HN 0.261 nan 8.280 nan 0.000 0.534 191 G N 0.000 108.801 108.800 0.001 0.000 5.446 191 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 191 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 191 G CA 0.000 45.104 45.100 0.007 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925