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 2fl0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGDKIVIQH LNKILGNELI AINQYFLHAR MYEDWGLEKL GKHEYHESID DATA SEQUENCE EMKHADKLIK RILFLEGLPN LQELGKLLIG EHTKEMLECD LKLEQAGLPD DATA SEQUENCE LKAAIAYCES VGDYASRELL EDILESEEDH IDWLETQLDL IDKIGLENYL DATA SEQUENCE QSQMD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.083 176.300 -0.361 0.000 1.140 1 M CA 0.000 55.066 55.300 -0.390 0.000 0.988 1 M CB 0.000 32.325 32.600 -0.459 0.000 1.302 2 K N 2.419 122.700 120.400 -0.198 0.000 2.368 2 K HA 0.547 4.867 4.320 -0.000 0.000 0.282 2 K C 0.027 176.553 176.600 -0.123 0.000 1.035 2 K CA 0.441 56.641 56.287 -0.146 0.000 0.973 2 K CB 0.976 33.422 32.500 -0.089 0.000 0.957 2 K HN 0.847 nan 8.250 nan 0.000 0.474 3 G N 2.447 111.184 108.800 -0.104 0.000 2.705 3 G HA2 0.252 4.211 3.960 -0.000 0.000 0.299 3 G HA3 0.252 4.211 3.960 -0.000 0.000 0.299 3 G C -1.022 173.866 174.900 -0.021 0.000 1.315 3 G CA -0.701 44.365 45.100 -0.057 0.000 1.045 3 G HN 0.548 nan 8.290 nan 0.000 0.517 4 D N -0.191 120.217 120.400 0.013 0.000 2.425 4 D HA 0.138 4.777 4.640 -0.000 0.000 0.247 4 D C 1.406 177.730 176.300 0.039 0.000 1.147 4 D CA -0.051 53.976 54.000 0.044 0.000 0.879 4 D CB 1.991 42.857 40.800 0.109 0.000 1.179 4 D HN 0.453 nan 8.370 nan 0.000 0.456 5 K N 2.849 123.260 120.400 0.017 0.000 2.074 5 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 5 K C 1.421 178.000 176.600 -0.036 0.000 1.048 5 K CA 1.276 57.556 56.287 -0.012 0.000 0.926 5 K CB -0.021 32.468 32.500 -0.019 0.000 0.713 5 K HN 0.528 nan 8.250 nan 0.000 0.444 6 I N 0.621 121.177 120.570 -0.023 0.000 2.439 6 I HA -0.206 3.963 4.170 -0.000 0.000 0.251 6 I C 2.204 178.226 176.117 -0.159 0.000 1.139 6 I CA 0.521 61.721 61.300 -0.167 0.000 1.438 6 I CB -0.075 37.798 38.000 -0.212 0.000 1.085 6 I HN -0.001 nan 8.210 nan 0.000 0.427 7 V N 1.385 121.364 119.914 0.107 0.000 2.343 7 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 7 V C 2.330 178.478 176.094 0.089 0.000 1.051 7 V CA 1.848 64.268 62.300 0.200 0.000 1.036 7 V CB -0.334 31.617 31.823 0.213 0.000 0.654 7 V HN 0.332 nan 8.190 nan 0.000 0.451 8 I N -0.487 120.102 120.570 0.032 0.000 2.361 8 I HA -0.283 3.886 4.170 -0.000 0.000 0.251 8 I C 2.637 178.737 176.117 -0.028 0.000 1.133 8 I CA 1.390 62.695 61.300 0.008 0.000 1.413 8 I CB -0.407 37.587 38.000 -0.009 0.000 1.073 8 I HN 0.396 nan 8.210 nan 0.000 0.424 9 Q N -0.151 119.592 119.800 -0.094 0.000 2.084 9 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 9 Q C 2.266 178.164 176.000 -0.170 0.000 0.978 9 Q CA 1.318 57.023 55.803 -0.164 0.000 0.844 9 Q CB -0.165 28.414 28.738 -0.264 0.000 0.898 9 Q HN 0.599 nan 8.270 nan 0.000 0.426 10 H N 0.116 119.118 119.070 -0.113 0.000 2.293 10 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 10 H C 2.200 177.503 175.328 -0.043 0.000 1.082 10 H CA 1.094 57.088 56.048 -0.090 0.000 1.308 10 H CB -0.117 29.587 29.762 -0.096 0.000 1.375 10 H HN 0.130 nan 8.280 nan 0.000 0.495 11 L N 1.468 122.756 121.223 0.109 0.000 2.021 11 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 11 L C 2.260 179.149 176.870 0.033 0.000 1.074 11 L CA 1.420 56.297 54.840 0.062 0.000 0.760 11 L CB -1.154 40.937 42.059 0.053 0.000 0.889 11 L HN 0.286 nan 8.230 nan 0.000 0.433 12 N N -0.378 118.328 118.700 0.010 0.000 2.069 12 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 12 N C 1.927 177.434 175.510 -0.004 0.000 1.031 12 N CA 1.454 54.500 53.050 -0.005 0.000 0.852 12 N CB -0.096 38.375 38.487 -0.026 0.000 1.018 12 N HN 0.391 nan 8.380 nan 0.000 0.423 13 K N 0.725 121.122 120.400 -0.005 0.000 2.009 13 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 13 K C 1.979 178.591 176.600 0.021 0.000 1.049 13 K CA 0.969 57.258 56.287 0.003 0.000 0.929 13 K CB -0.077 32.428 32.500 0.008 0.000 0.714 13 K HN -0.014 nan 8.250 nan 0.000 0.440 14 I N 1.688 122.281 120.570 0.038 0.000 2.194 14 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 14 I C 2.409 178.540 176.117 0.023 0.000 1.093 14 I CA 1.026 62.346 61.300 0.033 0.000 1.355 14 I CB -1.205 36.814 38.000 0.031 0.000 1.046 14 I HN 0.344 nan 8.210 nan 0.000 0.413 15 L N 1.552 122.786 121.223 0.018 0.000 2.042 15 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 15 L C 2.436 179.307 176.870 0.001 0.000 1.076 15 L CA 2.328 57.176 54.840 0.012 0.000 0.749 15 L CB -1.391 40.673 42.059 0.008 0.000 0.893 15 L HN 0.227 nan 8.230 nan 0.000 0.432 16 G N -0.804 107.994 108.800 -0.003 0.000 2.440 16 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 16 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 16 G C 1.435 176.326 174.900 -0.015 0.000 1.154 16 G CA 1.094 46.187 45.100 -0.012 0.000 0.767 16 G HN 0.618 nan 8.290 nan 0.000 0.552 17 N N 0.190 118.888 118.700 -0.003 0.000 2.104 17 N HA -0.111 4.629 4.740 -0.000 0.000 0.190 17 N C 2.115 177.613 175.510 -0.021 0.000 1.024 17 N CA 1.068 54.116 53.050 -0.003 0.000 0.853 17 N CB -0.053 38.447 38.487 0.020 0.000 1.008 17 N HN 0.227 nan 8.380 nan 0.000 0.424 18 E N 1.311 121.509 120.200 -0.004 0.000 2.038 18 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 18 E C 2.230 178.788 176.600 -0.070 0.000 1.000 18 E CA 0.791 57.185 56.400 -0.011 0.000 0.803 18 E CB -0.512 29.211 29.700 0.038 0.000 0.750 18 E HN 0.436 nan 8.360 nan 0.000 0.448 19 L N 0.630 121.819 121.223 -0.056 0.000 2.129 19 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 19 L C 2.534 179.343 176.870 -0.101 0.000 1.087 19 L CA 0.911 55.706 54.840 -0.074 0.000 0.757 19 L CB -0.493 41.534 42.059 -0.054 0.000 0.896 19 L HN 0.100 nan 8.230 nan 0.000 0.434 20 I N -0.328 120.183 120.570 -0.098 0.000 2.233 20 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 20 I C 2.867 178.860 176.117 -0.208 0.000 1.093 20 I CA 1.009 62.242 61.300 -0.112 0.000 1.380 20 I CB -0.555 37.402 38.000 -0.073 0.000 1.067 20 I HN 0.176 nan 8.210 nan 0.000 0.413 21 A N 1.583 124.231 122.820 -0.286 0.000 1.892 21 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 21 A C 2.313 179.474 177.584 -0.705 0.000 1.188 21 A CA 1.708 53.350 52.037 -0.658 0.000 0.631 21 A CB -0.973 17.693 19.000 -0.556 0.000 0.822 21 A HN 0.378 nan 8.150 nan 0.000 0.447 22 I N 0.013 120.369 120.570 -0.357 0.000 2.087 22 I HA -0.357 3.812 4.170 -0.000 0.000 0.240 22 I C 2.233 178.285 176.117 -0.109 0.000 1.054 22 I CA 1.860 63.037 61.300 -0.204 0.000 1.311 22 I CB -0.696 37.219 38.000 -0.142 0.000 1.024 22 I HN 0.329 nan 8.210 nan 0.000 0.402 23 N N 0.478 119.108 118.700 -0.115 0.000 2.120 23 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 23 N C 1.753 177.243 175.510 -0.033 0.000 1.024 23 N CA 1.196 54.218 53.050 -0.046 0.000 0.852 23 N CB -0.490 37.956 38.487 -0.068 0.000 1.003 23 N HN 0.467 nan 8.380 nan 0.000 0.424 24 Q N -0.460 119.261 119.800 -0.132 0.000 2.050 24 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 24 Q C 1.248 177.184 176.000 -0.106 0.000 0.980 24 Q CA 1.314 57.012 55.803 -0.176 0.000 0.840 24 Q CB -0.123 28.533 28.738 -0.137 0.000 0.898 24 Q HN 0.351 nan 8.270 nan 0.000 0.424 25 Y N -0.673 119.559 120.300 -0.113 0.000 2.293 25 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 25 Y C 1.949 177.854 175.900 0.008 0.000 1.137 25 Y CA 0.335 58.418 58.100 -0.029 0.000 1.202 25 Y CB -0.903 37.555 38.460 -0.003 0.000 0.990 25 Y HN 0.225 nan 8.280 nan 0.000 0.537 26 F N -0.073 119.919 119.950 0.069 0.000 2.146 26 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 26 F C 2.204 178.021 175.800 0.027 0.000 1.096 26 F CA 0.883 58.918 58.000 0.058 0.000 1.275 26 F CB -0.392 38.615 39.000 0.013 0.000 1.008 26 F HN 0.024 nan 8.300 nan 0.000 0.480 27 L N -0.311 120.951 121.223 0.065 0.000 2.056 27 L HA -0.190 4.149 4.340 -0.000 0.000 0.207 27 L C 2.376 179.186 176.870 -0.101 0.000 1.078 27 L CA 1.918 56.735 54.840 -0.039 0.000 0.749 27 L CB -1.154 40.869 42.059 -0.060 0.000 0.901 27 L HN 0.091 nan 8.230 nan 0.000 0.433 28 H N -0.301 118.700 119.070 -0.116 0.000 2.389 28 H HA 0.064 4.620 4.556 -0.000 0.000 0.299 28 H C 2.208 177.343 175.328 -0.321 0.000 1.081 28 H CA 1.086 56.949 56.048 -0.307 0.000 1.345 28 H CB -0.677 28.991 29.762 -0.157 0.000 1.393 28 H HN 0.473 nan 8.280 nan 0.000 0.520 29 A N 1.619 124.455 122.820 0.027 0.000 1.883 29 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 29 A C 2.432 179.954 177.584 -0.103 0.000 1.186 29 A CA 1.489 53.555 52.037 0.047 0.000 0.624 29 A CB -0.148 18.823 19.000 -0.049 0.000 0.822 29 A HN 0.181 nan 8.150 nan 0.000 0.444 30 R N -0.684 119.662 120.500 -0.257 0.000 2.092 30 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 30 R C 2.127 178.256 176.300 -0.285 0.000 1.119 30 R CA 1.413 57.362 56.100 -0.251 0.000 0.970 30 R CB -0.928 29.229 30.300 -0.238 0.000 0.864 30 R HN 0.661 nan 8.270 nan 0.000 0.440 31 M N -0.682 118.674 119.600 -0.408 0.000 2.067 31 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 31 M C 2.065 177.874 176.300 -0.818 0.000 1.069 31 M CA 1.818 56.653 55.300 -0.774 0.000 1.117 31 M CB -0.586 31.465 32.600 -0.914 0.000 1.334 31 M HN 0.071 nan 8.290 nan 0.000 0.407 32 Y N 0.704 120.794 120.300 -0.351 0.000 2.081 32 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 32 Y C 2.451 178.344 175.900 -0.011 0.000 1.163 32 Y CA 1.383 59.463 58.100 -0.033 0.000 1.135 32 Y CB -0.366 38.123 38.460 0.049 0.000 0.970 32 Y HN 0.315 nan 8.280 nan 0.000 0.498 33 E N -0.358 119.896 120.200 0.089 0.000 2.204 33 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 33 E C 1.440 178.041 176.600 0.002 0.000 0.990 33 E CA 1.338 57.754 56.400 0.028 0.000 0.821 33 E CB -0.217 29.458 29.700 -0.041 0.000 0.750 33 E HN 0.494 nan 8.360 nan 0.000 0.477 34 D N -0.403 119.938 120.400 -0.097 0.000 2.269 34 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 34 D C 1.045 177.384 176.300 0.066 0.000 0.963 34 D CA 0.717 54.659 54.000 -0.098 0.000 0.864 34 D CB 0.093 40.739 40.800 -0.256 0.000 0.936 34 D HN 0.185 nan 8.370 nan 0.000 0.505 35 W N -0.007 121.324 121.300 0.051 0.000 3.197 35 W HA 0.419 5.079 4.660 -0.000 0.000 0.274 35 W C 1.478 178.024 176.519 0.045 0.000 1.297 35 W CA 0.806 58.183 57.345 0.054 0.000 1.662 35 W CB -0.148 29.363 29.460 0.085 0.000 1.106 35 W HN 0.179 nan 8.180 nan 0.000 0.663 36 G N 0.641 109.587 108.800 0.244 0.000 2.131 36 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.201 36 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.201 36 G C -0.319 174.653 174.900 0.120 0.000 1.000 36 G CA -0.449 44.735 45.100 0.140 0.000 0.680 36 G HN 0.019 nan 8.290 nan 0.000 0.514 37 L N 1.448 122.773 121.223 0.170 0.000 2.657 37 L HA 0.426 4.766 4.340 -0.000 0.000 0.239 37 L C 1.524 178.416 176.870 0.037 0.000 1.215 37 L CA -0.055 54.845 54.840 0.101 0.000 1.161 37 L CB 0.194 42.353 42.059 0.167 0.000 1.436 37 L HN 0.354 nan 8.230 nan 0.000 0.414 38 E N 0.304 120.511 120.200 0.012 0.000 2.068 38 E HA -0.283 4.067 4.350 -0.000 0.000 0.207 38 E C 1.633 178.209 176.600 -0.040 0.000 1.032 38 E CA 1.756 58.147 56.400 -0.014 0.000 0.839 38 E CB 0.152 29.840 29.700 -0.020 0.000 0.758 38 E HN 0.419 nan 8.360 nan 0.000 0.457 39 K N 0.173 120.538 120.400 -0.059 0.000 2.001 39 K HA -0.204 4.116 4.320 -0.000 0.000 0.214 39 K C 2.174 178.731 176.600 -0.071 0.000 1.050 39 K CA 1.042 57.289 56.287 -0.068 0.000 0.934 39 K CB -0.545 31.899 32.500 -0.093 0.000 0.718 39 K HN 0.097 nan 8.250 nan 0.000 0.443 40 L N 0.761 121.900 121.223 -0.140 0.000 2.042 40 L HA -0.128 4.211 4.340 -0.000 0.000 0.210 40 L C 2.473 179.250 176.870 -0.155 0.000 1.076 40 L CA 1.973 56.653 54.840 -0.266 0.000 0.749 40 L CB -1.590 40.016 42.059 -0.755 0.000 0.893 40 L HN 0.336 nan 8.230 nan 0.000 0.432 41 G N -0.787 107.995 108.800 -0.031 0.000 2.511 41 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 41 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 41 G C 1.740 176.658 174.900 0.029 0.000 1.218 41 G CA 0.822 45.969 45.100 0.078 0.000 0.788 41 G HN 0.343 nan 8.290 nan 0.000 0.560 42 K N -0.619 119.754 120.400 -0.044 0.000 2.074 42 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 42 K C 2.274 178.713 176.600 -0.269 0.000 1.048 42 K CA 1.523 57.735 56.287 -0.125 0.000 0.926 42 K CB -0.299 32.085 32.500 -0.193 0.000 0.713 42 K HN 0.458 nan 8.250 nan 0.000 0.444 43 H N 1.060 119.941 119.070 -0.316 0.000 2.326 43 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 43 H C 1.952 177.074 175.328 -0.344 0.000 1.081 43 H CA 1.539 57.319 56.048 -0.448 0.000 1.334 43 H CB 0.248 29.654 29.762 -0.593 0.000 1.385 43 H HN 0.110 nan 8.280 nan 0.000 0.504 44 E N -0.335 119.803 120.200 -0.104 0.000 2.110 44 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 44 E C 1.982 178.584 176.600 0.004 0.000 0.988 44 E CA 0.921 57.303 56.400 -0.030 0.000 0.804 44 E CB -0.530 29.307 29.700 0.228 0.000 0.745 44 E HN 0.578 nan 8.360 nan 0.000 0.458 45 Y N 1.393 121.648 120.300 -0.075 0.000 2.114 45 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 45 Y C 2.194 178.147 175.900 0.087 0.000 1.143 45 Y CA 2.015 60.111 58.100 -0.006 0.000 1.135 45 Y CB -0.528 37.943 38.460 0.019 0.000 0.980 45 Y HN 0.227 nan 8.280 nan 0.000 0.499 46 H N -0.944 117.973 119.070 -0.254 0.000 2.389 46 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 46 H C 1.893 176.991 175.328 -0.385 0.000 1.081 46 H CA 0.753 56.586 56.048 -0.358 0.000 1.345 46 H CB 0.236 29.814 29.762 -0.305 0.000 1.393 46 H HN 0.330 nan 8.280 nan 0.000 0.520 47 E N 0.580 120.594 120.200 -0.310 0.000 2.110 47 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 47 E C 2.363 178.895 176.600 -0.113 0.000 0.988 47 E CA 0.613 56.804 56.400 -0.348 0.000 0.804 47 E CB -0.341 29.077 29.700 -0.470 0.000 0.745 47 E HN 0.237 nan 8.360 nan 0.000 0.458 48 S N 0.307 115.987 115.700 -0.033 0.000 2.356 48 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 48 S C 1.897 176.428 174.600 -0.115 0.000 1.032 48 S CA 0.754 58.969 58.200 0.025 0.000 1.005 48 S CB -0.027 63.246 63.200 0.121 0.000 0.867 48 S HN 0.085 nan 8.310 nan 0.000 0.449 49 I N 1.836 122.262 120.570 -0.240 0.000 2.286 49 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 49 I C 2.204 178.198 176.117 -0.204 0.000 1.115 49 I CA 1.362 62.510 61.300 -0.252 0.000 1.392 49 I CB -1.749 36.039 38.000 -0.354 0.000 1.065 49 I HN 0.315 nan 8.210 nan 0.000 0.418 50 D N 0.983 121.255 120.400 -0.215 0.000 2.104 50 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 50 D C 2.077 178.134 176.300 -0.406 0.000 0.994 50 D CA 1.172 55.023 54.000 -0.249 0.000 0.830 50 D CB 0.113 40.814 40.800 -0.164 0.000 0.959 50 D HN 0.200 nan 8.370 nan 0.000 0.452 51 E N -0.385 119.640 120.200 -0.291 0.000 2.204 51 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 51 E C 2.142 178.667 176.600 -0.125 0.000 0.990 51 E CA 0.557 56.824 56.400 -0.223 0.000 0.821 51 E CB -0.237 29.371 29.700 -0.154 0.000 0.750 51 E HN 0.507 nan 8.360 nan 0.000 0.477 52 M N 0.203 119.725 119.600 -0.129 0.000 2.200 52 M HA -0.105 4.375 4.480 -0.000 0.000 0.265 52 M C 2.046 178.318 176.300 -0.046 0.000 1.066 52 M CA 1.284 56.533 55.300 -0.085 0.000 1.127 52 M CB -0.112 32.426 32.600 -0.103 0.000 1.379 52 M HN -0.059 nan 8.290 nan 0.000 0.420 53 K N -0.763 119.602 120.400 -0.058 0.000 2.148 53 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 53 K C 1.661 178.330 176.600 0.114 0.000 1.050 53 K CA 1.104 57.395 56.287 0.006 0.000 0.942 53 K CB -0.277 32.221 32.500 -0.003 0.000 0.724 53 K HN 0.540 nan 8.250 nan 0.000 0.446 54 H N 0.039 119.110 119.070 0.003 0.000 2.321 54 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 54 H C 2.241 177.569 175.328 -0.001 0.000 1.087 54 H CA 0.726 56.779 56.048 0.009 0.000 1.319 54 H CB 0.075 29.853 29.762 0.026 0.000 1.379 54 H HN 0.265 nan 8.280 nan 0.000 0.501 55 A N 0.938 123.835 122.820 0.127 0.000 1.902 55 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 55 A C 2.013 179.618 177.584 0.036 0.000 1.181 55 A CA 1.930 53.999 52.037 0.054 0.000 0.623 55 A CB -0.399 18.610 19.000 0.014 0.000 0.818 55 A HN 0.375 nan 8.150 nan 0.000 0.443 56 D N -0.288 120.131 120.400 0.031 0.000 2.117 56 D HA -0.149 4.490 4.640 -0.000 0.000 0.197 56 D C 1.896 178.211 176.300 0.025 0.000 0.987 56 D CA 1.255 55.266 54.000 0.018 0.000 0.829 56 D CB -0.064 40.741 40.800 0.009 0.000 0.961 56 D HN 0.201 nan 8.370 nan 0.000 0.460 57 K N 0.048 120.471 120.400 0.038 0.000 2.063 57 K HA -0.101 4.218 4.320 -0.000 0.000 0.208 57 K C 2.409 179.024 176.600 0.025 0.000 1.048 57 K CA 0.551 56.854 56.287 0.027 0.000 0.928 57 K CB -0.572 31.944 32.500 0.027 0.000 0.713 57 K HN 0.321 nan 8.250 nan 0.000 0.442 58 L N 0.579 121.820 121.223 0.029 0.000 2.027 58 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 58 L C 2.480 179.371 176.870 0.035 0.000 1.074 58 L CA 0.991 55.849 54.840 0.030 0.000 0.745 58 L CB -0.519 41.556 42.059 0.027 0.000 0.898 58 L HN 0.076 nan 8.230 nan 0.000 0.433 59 I N -0.013 120.574 120.570 0.028 0.000 2.185 59 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 59 I C 2.574 178.715 176.117 0.040 0.000 1.088 59 I CA 1.629 62.944 61.300 0.026 0.000 1.347 59 I CB -0.429 37.580 38.000 0.015 0.000 1.041 59 I HN 0.281 nan 8.210 nan 0.000 0.415 60 K N 0.237 120.660 120.400 0.040 0.000 2.025 60 K HA -0.199 4.120 4.320 -0.000 0.000 0.207 60 K C 2.283 178.942 176.600 0.098 0.000 1.049 60 K CA 1.181 57.499 56.287 0.053 0.000 0.933 60 K CB -0.225 32.288 32.500 0.023 0.000 0.714 60 K HN 0.034 nan 8.250 nan 0.000 0.438 61 R N 1.737 122.290 120.500 0.088 0.000 2.091 61 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 61 R C 1.910 178.306 176.300 0.161 0.000 1.136 61 R CA 1.395 57.580 56.100 0.141 0.000 0.959 61 R CB -0.575 29.782 30.300 0.094 0.000 0.856 61 R HN 0.196 nan 8.270 nan 0.000 0.437 62 I N -0.185 120.442 120.570 0.095 0.000 2.179 62 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 62 I C 1.782 177.936 176.117 0.060 0.000 1.088 62 I CA 0.747 62.085 61.300 0.063 0.000 1.357 62 I CB -0.359 37.663 38.000 0.037 0.000 1.051 62 I HN 0.147 nan 8.210 nan 0.000 0.409 63 L N 0.211 121.478 121.223 0.075 0.000 2.042 63 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 63 L C 2.379 179.306 176.870 0.096 0.000 1.076 63 L CA 1.918 56.799 54.840 0.069 0.000 0.749 63 L CB -1.278 40.824 42.059 0.071 0.000 0.893 63 L HN 0.205 nan 8.230 nan 0.000 0.432 64 F N -0.472 119.479 119.950 0.002 0.000 2.134 64 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 64 F C 1.990 177.792 175.800 0.004 0.000 1.097 64 F CA 1.150 59.152 58.000 0.003 0.000 1.264 64 F CB -0.287 38.716 39.000 0.005 0.000 1.001 64 F HN 0.008 nan 8.300 nan 0.000 0.479 65 L N 1.205 122.342 121.223 -0.143 0.000 2.675 65 L HA -0.021 4.319 4.340 -0.000 0.000 0.238 65 L C 0.640 177.406 176.870 -0.172 0.000 1.155 65 L CA 0.791 55.494 54.840 -0.228 0.000 0.881 65 L CB -1.845 40.185 42.059 -0.047 0.000 1.008 65 L HN 0.300 nan 8.230 nan 0.000 0.443 66 E N -1.205 118.912 120.200 -0.138 0.000 2.553 66 E HA -0.182 4.168 4.350 -0.000 0.000 0.264 66 E C 0.768 177.336 176.600 -0.053 0.000 1.068 66 E CA 0.354 56.700 56.400 -0.090 0.000 0.774 66 E CB -1.551 28.080 29.700 -0.115 0.000 1.349 66 E HN 0.570 nan 8.360 nan 0.000 0.404 67 G N -0.169 108.611 108.800 -0.033 0.000 2.753 67 G HA2 0.730 4.689 3.960 -0.000 0.000 0.285 67 G HA3 0.730 4.689 3.960 -0.000 0.000 0.285 67 G C -0.513 174.378 174.900 -0.015 0.000 1.344 67 G CA -0.875 44.211 45.100 -0.023 0.000 1.050 67 G HN 0.049 nan 8.290 nan 0.000 0.532 68 L N 1.394 122.608 121.223 -0.015 0.000 2.318 68 L HA 0.309 4.649 4.340 -0.000 0.000 0.277 68 L C -2.261 174.602 176.870 -0.011 0.000 1.008 68 L CA -1.529 53.304 54.840 -0.013 0.000 0.846 68 L CB 2.117 44.166 42.059 -0.016 0.000 1.220 68 L HN 0.250 nan 8.230 nan 0.000 0.423 69 P HA -0.025 nan 4.420 nan 0.000 0.265 69 P C -0.668 176.625 177.300 -0.011 0.000 1.193 69 P CA -0.011 63.087 63.100 -0.004 0.000 0.765 69 P CB 0.439 32.139 31.700 0.000 0.000 0.823 70 N N 3.591 122.283 118.700 -0.013 0.000 2.621 70 N HA 0.109 4.849 4.740 -0.000 0.000 0.237 70 N C 0.225 175.725 175.510 -0.018 0.000 0.997 70 N CA -0.154 52.886 53.050 -0.017 0.000 0.918 70 N CB 0.182 38.657 38.487 -0.020 0.000 1.122 70 N HN 0.214 nan 8.380 nan 0.000 0.510 71 L N 1.787 122.999 121.223 -0.019 0.000 2.529 71 L HA 0.059 4.398 4.340 -0.000 0.000 0.223 71 L C 1.947 178.802 176.870 -0.026 0.000 1.113 71 L CA 0.443 55.269 54.840 -0.023 0.000 0.861 71 L CB -0.526 41.519 42.059 -0.024 0.000 1.012 71 L HN 0.514 nan 8.230 nan 0.000 0.461 72 Q N 1.829 121.616 119.800 -0.023 0.000 1.948 72 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 72 Q C 0.431 176.417 176.000 -0.023 0.000 0.992 72 Q CA 1.523 57.313 55.803 -0.023 0.000 0.849 72 Q CB -0.082 28.644 28.738 -0.020 0.000 0.918 72 Q HN 0.401 nan 8.270 nan 0.000 0.421 73 E N 0.317 120.504 120.200 -0.022 0.000 2.360 73 E HA 0.218 4.567 4.350 -0.000 0.000 0.269 73 E C -0.975 175.611 176.600 -0.024 0.000 1.022 73 E CA -0.138 56.249 56.400 -0.022 0.000 0.887 73 E CB 0.787 30.475 29.700 -0.020 0.000 0.990 73 E HN 0.232 nan 8.360 nan 0.000 0.426 74 L N 3.080 124.289 121.223 -0.024 0.000 2.376 74 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 74 L C 0.214 177.071 176.870 -0.021 0.000 0.987 74 L CA -0.186 54.638 54.840 -0.027 0.000 0.828 74 L CB 1.284 43.324 42.059 -0.032 0.000 1.249 74 L HN 0.701 nan 8.230 nan 0.000 0.409 75 G N 3.598 112.386 108.800 -0.019 0.000 2.535 75 G HA2 0.130 4.090 3.960 -0.000 0.000 0.282 75 G HA3 0.130 4.090 3.960 -0.000 0.000 0.282 75 G C -0.234 174.660 174.900 -0.009 0.000 1.350 75 G CA -0.524 44.569 45.100 -0.012 0.000 1.039 75 G HN 0.698 nan 8.290 nan 0.000 0.509 76 K N -1.486 118.913 120.400 -0.001 0.000 2.457 76 K HA 0.094 4.414 4.320 -0.000 0.000 0.269 76 K C -1.056 175.545 176.600 0.002 0.000 0.969 76 K CA 0.006 56.296 56.287 0.005 0.000 0.921 76 K CB 0.095 32.603 32.500 0.014 0.000 0.940 76 K HN 0.166 nan 8.250 nan 0.000 0.517 77 L N 4.935 126.161 121.223 0.006 0.000 2.485 77 L HA 0.255 4.595 4.340 -0.000 0.000 0.260 77 L C -1.022 175.862 176.870 0.023 0.000 0.998 77 L CA -0.106 54.734 54.840 -0.000 0.000 0.883 77 L CB 1.212 43.261 42.059 -0.017 0.000 1.196 77 L HN 0.508 nan 8.230 nan 0.000 0.443 78 L N 5.822 127.075 121.223 0.049 0.000 2.617 78 L HA 0.189 4.528 4.340 -0.000 0.000 0.282 78 L C -0.189 176.756 176.870 0.126 0.000 1.174 78 L CA 0.058 54.949 54.840 0.085 0.000 1.016 78 L CB -0.453 41.672 42.059 0.109 0.000 1.337 78 L HN 0.386 nan 8.230 nan 0.000 0.460 79 I N 2.091 122.726 120.570 0.109 0.000 2.396 79 I HA 0.381 4.550 4.170 -0.000 0.000 0.292 79 I C 0.962 177.193 176.117 0.190 0.000 0.999 79 I CA 0.000 61.407 61.300 0.178 0.000 1.310 79 I CB 1.253 39.308 38.000 0.093 0.000 1.404 79 I HN 0.383 nan 8.210 nan 0.000 0.496 80 G N 4.082 113.031 108.800 0.247 0.000 2.521 80 G HA2 0.514 4.474 3.960 -0.000 0.000 0.323 80 G HA3 0.514 4.474 3.960 -0.000 0.000 0.323 80 G C 0.251 175.186 174.900 0.058 0.000 1.211 80 G CA -0.273 44.850 45.100 0.039 0.000 0.979 80 G HN 0.697 nan 8.290 nan 0.000 0.490 81 E N -0.935 119.288 120.200 0.039 0.000 2.413 81 E HA 0.063 4.413 4.350 -0.000 0.000 0.203 81 E C -0.004 176.798 176.600 0.336 0.000 0.957 81 E CA 0.148 56.676 56.400 0.215 0.000 0.950 81 E CB 0.444 30.294 29.700 0.249 0.000 0.957 81 E HN 0.688 nan 8.360 nan 0.000 0.497 82 H N -1.786 117.364 119.070 0.135 0.000 2.928 82 H HA 0.333 4.889 4.556 -0.000 0.000 0.371 82 H C 0.623 176.020 175.328 0.114 0.000 1.186 82 H CA -0.578 55.501 56.048 0.052 0.000 1.134 82 H CB 1.061 30.793 29.762 -0.050 0.000 1.824 82 H HN -0.332 nan 8.280 nan 0.000 0.554 83 T N 1.575 116.274 114.554 0.242 0.000 2.564 83 T HA -0.275 4.074 4.350 -0.000 0.000 0.264 83 T C 1.518 176.298 174.700 0.133 0.000 1.100 83 T CA 2.841 65.136 62.100 0.325 0.000 1.171 83 T CB -0.238 68.839 68.868 0.349 0.000 0.863 83 T HN 0.537 nan 8.240 nan 0.000 0.430 84 K N 1.386 121.854 120.400 0.114 0.000 2.052 84 K HA -0.177 4.143 4.320 -0.000 0.000 0.215 84 K C 2.153 178.703 176.600 -0.085 0.000 1.053 84 K CA 1.922 58.234 56.287 0.042 0.000 0.934 84 K CB -0.544 32.063 32.500 0.178 0.000 0.717 84 K HN 0.608 nan 8.250 nan 0.000 0.450 85 E N 0.356 120.344 120.200 -0.354 0.000 2.072 85 E HA -0.112 4.237 4.350 -0.000 0.000 0.190 85 E C 1.935 178.411 176.600 -0.207 0.000 0.982 85 E CA 0.972 57.145 56.400 -0.377 0.000 0.803 85 E CB -0.032 29.201 29.700 -0.777 0.000 0.755 85 E HN 0.289 nan 8.360 nan 0.000 0.453 86 M N 0.101 119.560 119.600 -0.235 0.000 2.117 86 M HA -0.164 4.315 4.480 -0.000 0.000 0.262 86 M C 2.115 178.346 176.300 -0.116 0.000 1.065 86 M CA 0.906 55.997 55.300 -0.348 0.000 1.114 86 M CB -0.124 32.119 32.600 -0.595 0.000 1.361 86 M HN 0.182 nan 8.290 nan 0.000 0.408 87 L N 0.453 121.676 121.223 -0.001 0.000 2.056 87 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 87 L C 2.234 179.124 176.870 0.033 0.000 1.078 87 L CA 1.876 56.747 54.840 0.051 0.000 0.749 87 L CB -0.894 41.160 42.059 -0.007 0.000 0.901 87 L HN 0.311 nan 8.230 nan 0.000 0.433 88 E N -1.724 118.476 120.200 0.000 0.000 2.072 88 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 88 E C 2.306 178.944 176.600 0.062 0.000 0.985 88 E CA 1.527 57.937 56.400 0.017 0.000 0.801 88 E CB -0.225 29.473 29.700 -0.004 0.000 0.750 88 E HN 0.480 nan 8.360 nan 0.000 0.452 89 C N 1.507 120.853 119.300 0.076 0.000 2.425 89 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 89 C C 2.088 177.204 174.990 0.210 0.000 1.280 89 C CA 0.511 59.613 59.018 0.140 0.000 1.744 89 C CB -0.715 27.134 27.740 0.181 0.000 1.989 89 C HN 0.425 nan 8.230 nan 0.000 0.491 90 D N 0.403 120.943 120.400 0.233 0.000 2.219 90 D HA -0.066 4.573 4.640 -0.000 0.000 0.205 90 D C 1.864 178.297 176.300 0.221 0.000 0.970 90 D CA 0.731 54.892 54.000 0.269 0.000 0.851 90 D CB -0.328 40.545 40.800 0.122 0.000 0.943 90 D HN 0.364 nan 8.370 nan 0.000 0.488 91 L N 0.960 122.277 121.223 0.157 0.000 2.162 91 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 91 L C 1.851 178.799 176.870 0.130 0.000 1.086 91 L CA 1.412 56.334 54.840 0.137 0.000 0.778 91 L CB -0.144 41.967 42.059 0.086 0.000 0.928 91 L HN -0.206 nan 8.230 nan 0.000 0.446 92 K N -0.364 120.106 120.400 0.118 0.000 1.991 92 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 92 K C 2.085 178.756 176.600 0.119 0.000 1.049 92 K CA 2.027 58.375 56.287 0.101 0.000 0.932 92 K CB -0.708 31.845 32.500 0.089 0.000 0.717 92 K HN 0.342 nan 8.250 nan 0.000 0.441 93 L N 1.589 122.901 121.223 0.149 0.000 1.990 93 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 93 L C 2.369 179.342 176.870 0.173 0.000 1.072 93 L CA 1.724 56.657 54.840 0.155 0.000 0.755 93 L CB -0.237 41.938 42.059 0.193 0.000 0.889 93 L HN 0.156 nan 8.230 nan 0.000 0.432 94 E N -0.446 119.895 120.200 0.234 0.000 2.331 94 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 94 E C 2.067 178.767 176.600 0.167 0.000 1.008 94 E CA 1.390 57.937 56.400 0.245 0.000 0.843 94 E CB 0.082 29.959 29.700 0.294 0.000 0.761 94 E HN 0.632 nan 8.360 nan 0.000 0.507 95 Q N -1.547 118.332 119.800 0.132 0.000 2.304 95 Q HA 0.208 4.547 4.340 -0.000 0.000 0.204 95 Q C 2.076 178.123 176.000 0.079 0.000 0.936 95 Q CA 0.618 56.479 55.803 0.096 0.000 0.878 95 Q CB 0.080 28.867 28.738 0.082 0.000 0.983 95 Q HN 0.299 nan 8.270 nan 0.000 0.516 96 A N 0.941 123.809 122.820 0.080 0.000 2.194 96 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 96 A C 1.938 179.558 177.584 0.060 0.000 1.162 96 A CA 1.648 53.723 52.037 0.064 0.000 0.674 96 A CB -0.736 18.301 19.000 0.062 0.000 0.789 96 A HN 0.458 nan 8.150 nan 0.000 0.470 97 G N -0.580 108.263 108.800 0.072 0.000 2.437 97 G HA2 0.034 3.994 3.960 -0.000 0.000 0.212 97 G HA3 0.034 3.994 3.960 -0.000 0.000 0.212 97 G C 1.438 176.369 174.900 0.052 0.000 1.174 97 G CA 0.546 45.684 45.100 0.064 0.000 0.811 97 G HN 0.373 nan 8.290 nan 0.000 0.537 98 L N 1.113 122.370 121.223 0.056 0.000 2.040 98 L HA -0.219 4.121 4.340 -0.000 0.000 0.228 98 L C 0.284 177.171 176.870 0.028 0.000 1.092 98 L CA 2.293 57.157 54.840 0.040 0.000 0.805 98 L CB -1.518 40.567 42.059 0.044 0.000 0.905 98 L HN 0.198 nan 8.230 nan 0.000 0.443 99 P HA -0.183 nan 4.420 nan 0.000 0.214 99 P C 0.967 178.278 177.300 0.019 0.000 1.169 99 P CA 1.808 64.923 63.100 0.025 0.000 0.908 99 P CB -0.054 31.665 31.700 0.031 0.000 0.791 100 D N -0.942 119.474 120.400 0.028 0.000 2.126 100 D HA -0.178 4.461 4.640 -0.000 0.000 0.190 100 D C 2.020 178.320 176.300 -0.001 0.000 1.001 100 D CA 1.127 55.144 54.000 0.029 0.000 0.841 100 D CB -1.035 39.791 40.800 0.044 0.000 0.949 100 D HN 0.111 nan 8.370 nan 0.000 0.446 101 L N 0.196 121.419 121.223 -0.000 0.000 1.989 101 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 101 L C 2.380 179.231 176.870 -0.032 0.000 1.071 101 L CA 1.393 56.222 54.840 -0.019 0.000 0.749 101 L CB -0.223 41.827 42.059 -0.015 0.000 0.890 101 L HN 0.002 nan 8.230 nan 0.000 0.431 102 K N -0.427 119.963 120.400 -0.017 0.000 2.063 102 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 102 K C 2.110 178.692 176.600 -0.030 0.000 1.048 102 K CA 1.540 57.818 56.287 -0.015 0.000 0.928 102 K CB -0.280 32.220 32.500 -0.000 0.000 0.713 102 K HN 0.335 nan 8.250 nan 0.000 0.442 103 A N 0.889 123.686 122.820 -0.038 0.000 1.969 103 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 103 A C 2.244 179.715 177.584 -0.188 0.000 1.169 103 A CA 1.756 53.756 52.037 -0.062 0.000 0.635 103 A CB -0.523 18.463 19.000 -0.023 0.000 0.810 103 A HN 0.354 nan 8.150 nan 0.000 0.445 104 A N -0.215 122.460 122.820 -0.242 0.000 1.930 104 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 104 A C 2.070 179.571 177.584 -0.137 0.000 1.176 104 A CA 1.163 52.983 52.037 -0.363 0.000 0.632 104 A CB -0.445 18.430 19.000 -0.208 0.000 0.819 104 A HN 0.458 nan 8.150 nan 0.000 0.445 105 I N -0.197 120.329 120.570 -0.073 0.000 2.252 105 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 105 I C 2.968 179.071 176.117 -0.024 0.000 1.102 105 I CA 1.062 62.344 61.300 -0.030 0.000 1.385 105 I CB -0.388 37.602 38.000 -0.017 0.000 1.064 105 I HN 0.370 nan 8.210 nan 0.000 0.414 106 A N 0.159 122.963 122.820 -0.026 0.000 1.902 106 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 106 A C 2.273 179.837 177.584 -0.034 0.000 1.181 106 A CA 1.524 53.551 52.037 -0.017 0.000 0.623 106 A CB -0.997 18.002 19.000 -0.001 0.000 0.818 106 A HN 0.493 nan 8.150 nan 0.000 0.443 107 Y N 0.103 120.328 120.300 -0.124 0.000 2.163 107 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 107 Y C 2.651 178.506 175.900 -0.076 0.000 1.136 107 Y CA 1.548 59.591 58.100 -0.096 0.000 1.147 107 Y CB -0.656 37.706 38.460 -0.163 0.000 0.987 107 Y HN 0.400 nan 8.280 nan 0.000 0.509 108 C N 0.274 119.555 119.300 -0.033 0.000 2.413 108 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 108 C C 2.665 177.522 174.990 -0.223 0.000 1.248 108 C CA 1.177 60.141 59.018 -0.091 0.000 1.742 108 C CB -0.908 26.818 27.740 -0.022 0.000 2.017 108 C HN 0.553 nan 8.230 nan 0.000 0.481 109 E N 1.297 121.408 120.200 -0.148 0.000 2.058 109 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 109 E C 2.438 178.928 176.600 -0.183 0.000 0.997 109 E CA 1.932 58.267 56.400 -0.109 0.000 0.801 109 E CB -0.507 29.188 29.700 -0.008 0.000 0.746 109 E HN 0.785 nan 8.360 nan 0.000 0.450 110 S N 0.294 115.852 115.700 -0.237 0.000 2.419 110 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 110 S C 1.947 176.363 174.600 -0.307 0.000 1.016 110 S CA 1.300 59.347 58.200 -0.255 0.000 0.974 110 S CB -0.365 62.658 63.200 -0.294 0.000 0.786 110 S HN 0.156 nan 8.310 nan 0.000 0.492 111 V N -2.536 117.134 119.914 -0.408 0.000 3.376 111 V HA 0.730 4.849 4.120 -0.000 0.000 0.313 111 V C 1.266 177.176 176.094 -0.306 0.000 1.393 111 V CA 0.091 62.197 62.300 -0.324 0.000 1.125 111 V CB -0.777 30.851 31.823 -0.324 0.000 1.037 111 V HN 0.755 nan 8.190 nan 0.000 0.440 112 G N 0.678 109.203 108.800 -0.459 0.000 2.162 112 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 112 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 112 G C 0.208 174.618 174.900 -0.816 0.000 0.976 112 G CA 0.468 45.106 45.100 -0.770 0.000 0.655 112 G HN 0.643 nan 8.290 nan 0.000 0.533 113 D N 0.184 120.288 120.400 -0.493 0.000 2.688 113 D HA 0.315 4.955 4.640 -0.000 0.000 0.228 113 D C 1.449 177.630 176.300 -0.199 0.000 1.116 113 D CA -0.610 53.242 54.000 -0.247 0.000 1.023 113 D CB -0.315 40.435 40.800 -0.084 0.000 1.100 113 D HN 0.387 nan 8.370 nan 0.000 0.487 114 Y N 0.991 121.298 120.300 0.012 0.000 2.207 114 Y HA -0.201 4.349 4.550 -0.000 0.000 0.287 114 Y C 2.499 178.407 175.900 0.014 0.000 1.156 114 Y CA 1.147 59.251 58.100 0.007 0.000 1.182 114 Y CB -0.753 37.708 38.460 0.002 0.000 0.979 114 Y HN 0.369 nan 8.280 nan 0.000 0.521 115 A N -0.585 122.330 122.820 0.159 0.000 1.902 115 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 115 A C 2.464 180.092 177.584 0.073 0.000 1.181 115 A CA 2.020 54.118 52.037 0.103 0.000 0.623 115 A CB -1.056 18.003 19.000 0.098 0.000 0.818 115 A HN 0.393 nan 8.150 nan 0.000 0.443 116 S N -0.911 114.830 115.700 0.068 0.000 2.382 116 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 116 S C 2.057 176.680 174.600 0.039 0.000 1.027 116 S CA 1.315 59.548 58.200 0.055 0.000 0.991 116 S CB -0.343 62.893 63.200 0.059 0.000 0.823 116 S HN 0.667 nan 8.310 nan 0.000 0.469 117 R N 1.397 121.924 120.500 0.044 0.000 2.080 117 R HA -0.118 4.221 4.340 -0.000 0.000 0.236 117 R C 1.917 178.238 176.300 0.034 0.000 1.137 117 R CA 1.511 57.635 56.100 0.041 0.000 0.943 117 R CB -0.226 30.118 30.300 0.074 0.000 0.846 117 R HN 0.203 nan 8.270 nan 0.000 0.431 118 E N 0.950 121.178 120.200 0.047 0.000 2.160 118 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 118 E C 1.978 178.581 176.600 0.005 0.000 0.991 118 E CA 1.009 57.424 56.400 0.026 0.000 0.810 118 E CB -0.304 29.414 29.700 0.030 0.000 0.742 118 E HN 0.449 nan 8.360 nan 0.000 0.466 119 L N 0.224 121.451 121.223 0.006 0.000 2.027 119 L HA -0.143 4.196 4.340 -0.000 0.000 0.206 119 L C 2.316 179.166 176.870 -0.035 0.000 1.074 119 L CA 0.962 55.795 54.840 -0.011 0.000 0.745 119 L CB -0.150 41.910 42.059 0.001 0.000 0.898 119 L HN 0.104 nan 8.230 nan 0.000 0.433 120 L N -0.385 120.823 121.223 -0.025 0.000 2.056 120 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 120 L C 2.718 179.555 176.870 -0.055 0.000 1.078 120 L CA 0.906 55.718 54.840 -0.045 0.000 0.749 120 L CB -0.772 41.272 42.059 -0.027 0.000 0.901 120 L HN 0.317 nan 8.230 nan 0.000 0.433 121 E N 0.692 120.873 120.200 -0.031 0.000 2.086 121 E HA -0.261 4.088 4.350 -0.000 0.000 0.200 121 E C 1.734 178.307 176.600 -0.045 0.000 1.012 121 E CA 1.713 58.097 56.400 -0.028 0.000 0.812 121 E CB -0.192 29.503 29.700 -0.009 0.000 0.743 121 E HN 0.445 nan 8.360 nan 0.000 0.453 122 D N 0.042 120.411 120.400 -0.052 0.000 2.084 122 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 122 D C 2.261 178.488 176.300 -0.120 0.000 0.990 122 D CA 0.960 54.922 54.000 -0.062 0.000 0.826 122 D CB -0.388 40.384 40.800 -0.047 0.000 0.971 122 D HN 0.287 nan 8.370 nan 0.000 0.453 123 I N 0.738 121.183 120.570 -0.209 0.000 2.264 123 I HA -0.252 3.917 4.170 -0.000 0.000 0.248 123 I C 2.413 178.386 176.117 -0.241 0.000 1.111 123 I CA 0.435 61.479 61.300 -0.426 0.000 1.382 123 I CB -0.150 37.553 38.000 -0.494 0.000 1.060 123 I HN 0.017 nan 8.210 nan 0.000 0.418 124 L N 1.045 122.188 121.223 -0.133 0.000 2.046 124 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 124 L C 2.355 179.192 176.870 -0.055 0.000 1.077 124 L CA 1.906 56.703 54.840 -0.072 0.000 0.747 124 L CB -0.688 41.344 42.059 -0.044 0.000 0.896 124 L HN 0.218 nan 8.230 nan 0.000 0.432 125 E N -1.162 119.007 120.200 -0.052 0.000 2.072 125 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 125 E C 2.241 178.814 176.600 -0.046 0.000 0.985 125 E CA 1.255 57.637 56.400 -0.031 0.000 0.801 125 E CB -0.278 29.411 29.700 -0.018 0.000 0.750 125 E HN 0.554 nan 8.360 nan 0.000 0.452 126 S N 0.684 116.340 115.700 -0.073 0.000 2.359 126 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 126 S C 1.862 176.270 174.600 -0.319 0.000 1.035 126 S CA 1.112 59.237 58.200 -0.125 0.000 1.018 126 S CB -0.103 63.100 63.200 0.004 0.000 0.876 126 S HN 0.161 nan 8.310 nan 0.000 0.448 127 E N 1.081 121.153 120.200 -0.213 0.000 2.118 127 E HA -0.139 4.210 4.350 -0.000 0.000 0.195 127 E C 1.940 178.527 176.600 -0.021 0.000 0.992 127 E CA 1.026 57.344 56.400 -0.135 0.000 0.804 127 E CB -0.468 29.238 29.700 0.010 0.000 0.741 127 E HN 0.703 nan 8.360 nan 0.000 0.458 128 E N 0.305 120.499 120.200 -0.009 0.000 2.338 128 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 128 E C 0.961 177.606 176.600 0.075 0.000 1.007 128 E CA 0.546 56.971 56.400 0.042 0.000 0.849 128 E CB 0.156 29.874 29.700 0.029 0.000 0.774 128 E HN 0.152 nan 8.360 nan 0.000 0.506 129 D N -1.030 119.402 120.400 0.053 0.000 2.327 129 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 129 D C 1.288 177.760 176.300 0.286 0.000 0.989 129 D CA 0.630 54.712 54.000 0.137 0.000 0.873 129 D CB 0.020 40.882 40.800 0.103 0.000 0.955 129 D HN 0.368 nan 8.370 nan 0.000 0.515 130 H N -0.164 119.017 119.070 0.185 0.000 2.395 130 H HA 0.089 4.645 4.556 -0.000 0.000 0.299 130 H C 1.993 177.474 175.328 0.254 0.000 1.070 130 H CA 0.404 56.580 56.048 0.214 0.000 1.356 130 H CB 0.558 30.439 29.762 0.197 0.000 1.401 130 H HN 0.083 nan 8.280 nan 0.000 0.524 131 I N 0.436 121.193 120.570 0.312 0.000 2.286 131 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 131 I C 2.224 178.453 176.117 0.185 0.000 1.104 131 I CA 0.981 62.414 61.300 0.222 0.000 1.397 131 I CB -0.088 38.004 38.000 0.154 0.000 1.072 131 I HN 0.222 nan 8.210 nan 0.000 0.417 132 D N 0.412 120.922 120.400 0.183 0.000 2.104 132 D HA -0.279 4.361 4.640 -0.000 0.000 0.194 132 D C 1.953 178.344 176.300 0.150 0.000 0.994 132 D CA 1.456 55.539 54.000 0.138 0.000 0.830 132 D CB -0.204 40.677 40.800 0.135 0.000 0.959 132 D HN 0.371 nan 8.370 nan 0.000 0.452 133 W N 0.743 122.084 121.300 0.069 0.000 2.355 133 W HA -0.102 4.558 4.660 -0.000 0.000 0.309 133 W C 2.090 178.611 176.519 0.004 0.000 1.206 133 W CA 1.369 58.734 57.345 0.033 0.000 1.284 133 W CB -0.427 29.081 29.460 0.079 0.000 1.145 133 W HN 0.018 nan 8.180 nan 0.000 0.502 134 L N 0.323 121.668 121.223 0.204 0.000 2.017 134 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 134 L C 2.452 179.231 176.870 -0.151 0.000 1.073 134 L CA 1.960 56.799 54.840 -0.001 0.000 0.745 134 L CB -1.023 41.140 42.059 0.173 0.000 0.894 134 L HN 0.016 nan 8.230 nan 0.000 0.432 135 E N -0.629 119.534 120.200 -0.061 0.000 2.110 135 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 135 E C 2.089 178.593 176.600 -0.159 0.000 0.988 135 E CA 1.691 58.040 56.400 -0.084 0.000 0.804 135 E CB -0.198 29.485 29.700 -0.028 0.000 0.745 135 E HN 0.451 nan 8.360 nan 0.000 0.458 136 T N 1.237 115.672 114.554 -0.199 0.000 2.708 136 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 136 T C 1.797 176.286 174.700 -0.352 0.000 1.037 136 T CA 0.990 62.947 62.100 -0.239 0.000 1.146 136 T CB -0.094 68.637 68.868 -0.229 0.000 0.865 136 T HN 0.078 nan 8.240 nan 0.000 0.435 137 Q N 0.920 120.386 119.800 -0.556 0.000 2.061 137 Q HA 0.007 4.347 4.340 -0.000 0.000 0.204 137 Q C 2.502 178.159 176.000 -0.571 0.000 0.984 137 Q CA 1.227 56.649 55.803 -0.636 0.000 0.846 137 Q CB -0.907 27.327 28.738 -0.840 0.000 0.902 137 Q HN 0.485 nan 8.270 nan 0.000 0.421 138 L N 0.505 121.485 121.223 -0.405 0.000 2.042 138 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 138 L C 1.975 178.690 176.870 -0.259 0.000 1.076 138 L CA 1.431 56.087 54.840 -0.307 0.000 0.749 138 L CB -0.432 41.514 42.059 -0.189 0.000 0.893 138 L HN 0.166 nan 8.230 nan 0.000 0.432 139 D N -0.447 119.825 120.400 -0.212 0.000 2.117 139 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 139 D C 2.076 178.278 176.300 -0.163 0.000 0.987 139 D CA 0.862 54.769 54.000 -0.154 0.000 0.829 139 D CB 0.013 40.741 40.800 -0.119 0.000 0.961 139 D HN 0.011 nan 8.370 nan 0.000 0.460 140 L N 0.476 121.575 121.223 -0.208 0.000 2.079 140 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 140 L C 2.017 178.782 176.870 -0.176 0.000 1.081 140 L CA 1.216 55.960 54.840 -0.160 0.000 0.752 140 L CB -0.479 41.500 42.059 -0.134 0.000 0.896 140 L HN 0.209 nan 8.230 nan 0.000 0.433 141 I N -0.857 119.512 120.570 -0.335 0.000 2.286 141 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 141 I C 2.027 178.065 176.117 -0.131 0.000 1.115 141 I CA 1.168 62.303 61.300 -0.276 0.000 1.392 141 I CB -0.355 37.429 38.000 -0.359 0.000 1.065 141 I HN 0.311 nan 8.210 nan 0.000 0.418 142 D N 1.105 121.431 120.400 -0.124 0.000 2.084 142 D HA -0.154 4.485 4.640 -0.000 0.000 0.196 142 D C 2.095 178.361 176.300 -0.056 0.000 0.985 142 D CA 1.263 55.216 54.000 -0.078 0.000 0.826 142 D CB -0.211 40.545 40.800 -0.074 0.000 0.978 142 D HN 0.310 nan 8.370 nan 0.000 0.456 143 K N 0.437 120.803 120.400 -0.057 0.000 2.280 143 K HA -0.061 4.258 4.320 -0.000 0.000 0.202 143 K C 1.990 178.576 176.600 -0.022 0.000 1.047 143 K CA 0.794 57.058 56.287 -0.037 0.000 0.942 143 K CB 0.131 32.609 32.500 -0.038 0.000 0.739 143 K HN 0.387 nan 8.250 nan 0.000 0.457 144 I N -5.149 115.411 120.570 -0.016 0.000 4.442 144 I HA 0.326 4.496 4.170 -0.000 0.000 0.331 144 I C 0.130 176.252 176.117 0.008 0.000 1.364 144 I CA -0.377 60.924 61.300 0.002 0.000 1.207 144 I CB 1.105 39.118 38.000 0.022 0.000 1.298 144 I HN 0.014 nan 8.210 nan 0.000 0.463 145 G N 2.284 111.082 108.800 -0.003 0.000 2.879 145 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 145 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 145 G C -0.181 174.735 174.900 0.028 0.000 1.115 145 G CA -0.125 44.975 45.100 -0.000 0.000 0.770 145 G HN 0.270 nan 8.290 nan 0.000 0.601 146 L N 1.441 122.673 121.223 0.015 0.000 1.963 146 L HA -0.148 4.192 4.340 -0.000 0.000 0.220 146 L C 3.102 180.016 176.870 0.073 0.000 1.076 146 L CA 3.244 58.113 54.840 0.047 0.000 0.772 146 L CB -0.425 41.642 42.059 0.013 0.000 0.892 146 L HN 0.954 nan 8.230 nan 0.000 0.435 147 E N -1.157 119.059 120.200 0.027 0.000 2.171 147 E HA -0.293 4.056 4.350 -0.000 0.000 0.197 147 E C 1.742 178.352 176.600 0.017 0.000 0.997 147 E CA 1.718 58.125 56.400 0.012 0.000 0.810 147 E CB -0.925 28.770 29.700 -0.008 0.000 0.738 147 E HN 0.616 nan 8.360 nan 0.000 0.467 148 N N 0.166 118.885 118.700 0.031 0.000 2.207 148 N HA -0.116 4.623 4.740 -0.000 0.000 0.182 148 N C 1.684 177.215 175.510 0.035 0.000 1.020 148 N CA 0.976 54.040 53.050 0.024 0.000 0.858 148 N CB -0.495 38.007 38.487 0.025 0.000 0.991 148 N HN 0.259 nan 8.380 nan 0.000 0.427 149 Y N 1.967 122.239 120.300 -0.046 0.000 2.097 149 Y HA -0.139 4.411 4.550 -0.000 0.000 0.282 149 Y C 2.230 178.101 175.900 -0.049 0.000 1.152 149 Y CA 1.505 59.571 58.100 -0.057 0.000 1.136 149 Y CB -0.586 37.832 38.460 -0.069 0.000 0.975 149 Y HN -0.017 nan 8.280 nan 0.000 0.498 150 L N 0.227 121.420 121.223 -0.050 0.000 1.989 150 L HA -0.318 4.022 4.340 -0.000 0.000 0.211 150 L C 2.721 179.507 176.870 -0.140 0.000 1.071 150 L CA 2.085 56.857 54.840 -0.113 0.000 0.749 150 L CB -0.914 41.144 42.059 -0.001 0.000 0.890 150 L HN 0.324 nan 8.230 nan 0.000 0.431 151 Q N -0.149 119.599 119.800 -0.086 0.000 2.217 151 Q HA -0.236 4.104 4.340 -0.000 0.000 0.209 151 Q C 2.091 178.028 176.000 -0.105 0.000 0.988 151 Q CA 2.124 57.883 55.803 -0.073 0.000 0.878 151 Q CB 0.020 28.730 28.738 -0.047 0.000 0.909 151 Q HN 0.469 nan 8.270 nan 0.000 0.424 152 S N 0.307 115.908 115.700 -0.166 0.000 2.414 152 S HA -0.038 4.432 4.470 -0.000 0.000 0.227 152 S C 1.415 175.886 174.600 -0.216 0.000 1.022 152 S CA 0.656 58.747 58.200 -0.182 0.000 0.958 152 S CB 0.116 63.188 63.200 -0.215 0.000 0.797 152 S HN 0.420 nan 8.310 nan 0.000 0.493 153 Q N 0.366 119.987 119.800 -0.297 0.000 2.403 153 Q HA 0.273 4.613 4.340 -0.000 0.000 0.203 153 Q C 1.505 177.428 176.000 -0.129 0.000 0.932 153 Q CA 0.108 55.758 55.803 -0.255 0.000 0.945 153 Q CB -0.368 28.150 28.738 -0.366 0.000 1.045 153 Q HN 0.559 nan 8.270 nan 0.000 0.511 154 M N 0.042 119.585 119.600 -0.095 0.000 2.101 154 M HA -0.106 4.374 4.480 -0.000 0.000 0.259 154 M C 0.521 176.801 176.300 -0.035 0.000 1.083 154 M CA 1.492 56.766 55.300 -0.043 0.000 1.114 154 M CB 0.092 32.672 32.600 -0.033 0.000 1.281 154 M HN 0.060 nan 8.290 nan 0.000 0.422 155 D N 0.000 120.377 120.400 -0.039 0.000 6.856 155 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 155 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 155 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 155 D HN 0.000 nan 8.370 nan 0.000 0.683