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 1umr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLHcPSDWYY YDQHcYRIFN EEMNWEDAEW FcTKQAKGAH LVSIKSAKEA DATA SEQUENCE DFVAWMVTQN IEESFSHVSI GLRVQNKEKQ CSTKWSDGSS VSYDNLLDLY DATA SEQUENCE ITKcSLLKKE TGFRKWFVAS cIGKIPFVcK FPPQC 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.846 174.900 -0.090 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 L N 0.158 121.278 121.223 -0.172 0.000 2.005 2 L HA 0.270 4.610 4.340 -0.000 0.000 0.207 2 L C 2.043 178.637 176.870 -0.459 0.000 1.072 2 L CA 2.565 57.205 54.840 -0.334 0.000 0.744 2 L CB -0.364 41.426 42.059 -0.447 0.000 0.895 2 L HN 0.318 nan 8.230 nan 0.000 0.433 3 H N -2.754 116.147 119.070 -0.282 0.000 2.729 3 H HA 0.325 4.881 4.556 -0.000 0.000 0.263 3 H C 0.244 175.455 175.328 -0.194 0.000 0.961 3 H CA 0.000 55.838 56.048 -0.350 0.000 1.217 3 H CB 0.254 29.554 29.762 -0.769 0.000 1.447 3 H HN 0.250 nan 8.280 nan 0.000 0.496 4 c N 1.761 120.354 118.600 -0.011 0.000 2.454 4 c HA 0.396 4.966 4.570 -0.000 0.000 0.336 4 c C -1.960 172.169 174.090 0.065 0.000 1.189 4 c CA -1.868 54.493 56.329 0.054 0.000 1.877 4 c CB 1.934 44.574 42.510 0.215 0.000 2.348 4 c HN 0.203 nan 8.230 nan 0.000 0.508 5 P HA 0.069 nan 4.420 nan 0.000 0.270 5 P C -0.355 177.111 177.300 0.277 0.000 1.221 5 P CA 0.223 63.374 63.100 0.084 0.000 0.788 5 P CB 0.275 31.960 31.700 -0.025 0.000 0.904 6 S N 1.757 117.588 115.700 0.219 0.000 2.558 6 S HA -0.033 4.437 4.470 -0.000 0.000 0.293 6 S C 0.512 175.284 174.600 0.286 0.000 1.292 6 S CA 0.602 58.916 58.200 0.191 0.000 1.063 6 S CB -0.511 62.768 63.200 0.131 0.000 0.831 6 S HN 0.613 nan 8.310 nan 0.000 0.499 7 D N -0.574 119.904 120.400 0.130 0.000 3.006 7 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 7 D C -0.889 175.412 176.300 0.001 0.000 1.075 7 D CA 1.064 55.073 54.000 0.016 0.000 1.000 7 D CB -1.180 39.609 40.800 -0.019 0.000 1.097 7 D HN 0.592 nan 8.370 nan 0.000 0.426 8 W N 0.102 121.435 121.300 0.054 0.000 2.512 8 W HA 0.554 5.214 4.660 -0.000 0.000 0.335 8 W C 0.377 177.009 176.519 0.188 0.000 1.088 8 W CA -0.528 56.944 57.345 0.212 0.000 1.236 8 W CB 0.513 30.119 29.460 0.245 0.000 1.307 8 W HN -0.205 nan 8.180 nan 0.000 0.567 9 Y N 1.383 121.985 120.300 0.504 0.000 2.361 9 Y HA 0.251 4.801 4.550 -0.000 0.000 0.332 9 Y C -0.346 175.881 175.900 0.544 0.000 1.101 9 Y CA -1.271 57.143 58.100 0.523 0.000 1.137 9 Y CB 0.644 39.502 38.460 0.663 0.000 1.207 9 Y HN 0.223 nan 8.280 nan 0.000 0.463 10 Y N 4.064 124.598 120.300 0.389 0.000 2.404 10 Y HA 0.329 4.878 4.550 -0.000 0.000 0.344 10 Y C -1.266 174.691 175.900 0.096 0.000 0.995 10 Y CA -1.151 57.082 58.100 0.221 0.000 1.201 10 Y CB -0.023 38.527 38.460 0.151 0.000 1.151 10 Y HN 0.556 nan 8.280 nan 0.000 0.517 11 Y N 6.047 125.951 120.300 -0.660 0.000 2.470 11 Y HA 0.302 4.852 4.550 -0.000 0.000 0.341 11 Y C 0.503 176.046 175.900 -0.595 0.000 1.021 11 Y CA -0.940 56.659 58.100 -0.835 0.000 1.025 11 Y CB 0.917 38.379 38.460 -1.663 0.000 1.266 11 Y HN 0.769 nan 8.280 nan 0.000 0.448 12 D N 2.059 121.445 120.400 -1.689 0.000 4.266 12 D HA -0.357 4.283 4.640 -0.000 0.000 0.296 12 D C 0.093 175.958 176.300 -0.725 0.000 0.601 12 D CA 2.831 56.199 54.000 -1.053 0.000 0.963 12 D CB -0.430 39.839 40.800 -0.886 0.000 0.415 12 D HN 0.873 nan 8.370 nan 0.000 0.337 13 Q N -0.318 119.212 119.800 -0.449 0.000 2.141 13 Q HA 0.268 4.608 4.340 -0.000 0.000 0.248 13 Q C -0.425 175.232 176.000 -0.572 0.000 0.834 13 Q CA -0.154 55.376 55.803 -0.454 0.000 1.096 13 Q CB 1.102 29.630 28.738 -0.350 0.000 1.189 13 Q HN 0.418 nan 8.270 nan 0.000 0.471 14 H N -0.869 118.030 119.070 -0.285 0.000 2.895 14 H HA 0.364 4.920 4.556 -0.000 0.000 0.373 14 H C -0.764 174.422 175.328 -0.237 0.000 1.174 14 H CA -0.877 55.010 56.048 -0.269 0.000 1.144 14 H CB 1.837 31.373 29.762 -0.377 0.000 1.793 14 H HN 0.135 nan 8.280 nan 0.000 0.551 15 c N 2.347 120.753 118.600 -0.322 0.000 2.401 15 c HA 0.498 5.068 4.570 -0.000 0.000 0.365 15 c C -0.321 173.806 174.090 0.062 0.000 1.250 15 c CA -0.569 55.709 56.329 -0.085 0.000 2.131 15 c CB -1.100 41.089 42.510 -0.535 0.000 2.445 15 c HN 0.545 nan 8.230 nan 0.000 0.550 16 Y N 0.469 121.149 120.300 0.632 0.000 2.576 16 Y HA 0.793 5.343 4.550 -0.000 0.000 0.346 16 Y C 0.216 176.267 175.900 0.251 0.000 1.018 16 Y CA -1.030 57.403 58.100 0.556 0.000 1.050 16 Y CB 1.247 40.006 38.460 0.497 0.000 1.280 16 Y HN 0.641 nan 8.280 nan 0.000 0.474 17 R N 2.027 122.519 120.500 -0.014 0.000 2.647 17 R HA 0.388 4.728 4.340 -0.000 0.000 0.260 17 R C -2.125 173.882 176.300 -0.489 0.000 1.154 17 R CA -0.581 55.206 56.100 -0.521 0.000 1.029 17 R CB 1.494 30.872 30.300 -1.537 0.000 1.262 17 R HN 0.904 nan 8.270 nan 0.000 0.437 18 I N 4.609 124.895 120.570 -0.472 0.000 2.471 18 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 18 I C -1.126 174.540 176.117 -0.752 0.000 1.079 18 I CA -0.214 60.802 61.300 -0.474 0.000 1.398 18 I CB 0.287 38.051 38.000 -0.394 0.000 1.403 18 I HN 0.509 nan 8.210 nan 0.000 0.530 19 F N 6.538 126.074 119.950 -0.689 0.000 2.391 19 F HA 0.303 4.830 4.527 -0.000 0.000 0.359 19 F C 0.855 176.269 175.800 -0.644 0.000 1.122 19 F CA -0.534 57.030 58.000 -0.726 0.000 1.120 19 F CB 0.400 38.787 39.000 -1.021 0.000 1.142 19 F HN 0.444 nan 8.300 nan 0.000 0.483 20 N N 4.529 123.078 118.700 -0.252 0.000 2.971 20 N HA 0.062 4.802 4.740 -0.000 0.000 0.294 20 N C -0.578 174.878 175.510 -0.091 0.000 1.210 20 N CA 0.268 53.251 53.050 -0.112 0.000 1.157 20 N CB 0.113 38.663 38.487 0.105 0.000 1.450 20 N HN 0.700 nan 8.380 nan 0.000 0.527 21 E N 0.124 120.160 120.200 -0.274 0.000 2.343 21 E HA 0.233 4.583 4.350 -0.000 0.000 0.278 21 E C -1.295 175.177 176.600 -0.213 0.000 0.910 21 E CA -0.546 55.749 56.400 -0.176 0.000 0.757 21 E CB 2.109 31.721 29.700 -0.146 0.000 1.218 21 E HN 0.154 nan 8.360 nan 0.000 0.435 22 E N 2.934 123.028 120.200 -0.177 0.000 2.146 22 E HA 0.497 4.847 4.350 -0.000 0.000 0.282 22 E C -0.758 175.813 176.600 -0.049 0.000 0.989 22 E CA -0.133 56.166 56.400 -0.168 0.000 0.799 22 E CB 1.141 30.757 29.700 -0.140 0.000 1.088 22 E HN 0.317 nan 8.360 nan 0.000 0.397 23 M N 2.424 122.014 119.600 -0.017 0.000 2.520 23 M HA 0.220 4.700 4.480 -0.000 0.000 0.280 23 M C -0.692 175.590 176.300 -0.030 0.000 1.232 23 M CA -0.779 54.492 55.300 -0.049 0.000 0.892 23 M CB 2.350 34.852 32.600 -0.163 0.000 1.728 23 M HN 0.507 nan 8.290 nan 0.000 0.475 24 N N -0.670 118.028 118.700 -0.004 0.000 2.413 24 N HA 0.189 4.929 4.740 -0.000 0.000 0.266 24 N C 0.221 175.777 175.510 0.077 0.000 1.238 24 N CA -0.686 52.404 53.050 0.066 0.000 0.972 24 N CB 1.170 39.711 38.487 0.090 0.000 1.210 24 N HN 0.840 nan 8.380 nan 0.000 0.547 25 W N 0.470 121.741 121.300 -0.048 0.000 2.335 25 W HA -0.200 4.460 4.660 -0.000 0.000 0.311 25 W C 2.336 178.823 176.519 -0.054 0.000 1.213 25 W CA 1.769 59.082 57.345 -0.053 0.000 1.274 25 W CB 0.080 29.526 29.460 -0.023 0.000 1.148 25 W HN 0.764 nan 8.180 nan 0.000 0.498 26 E N -0.762 119.711 120.200 0.455 0.000 2.285 26 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 26 E C 1.256 177.916 176.600 0.101 0.000 0.997 26 E CA 1.367 57.951 56.400 0.307 0.000 0.845 26 E CB -0.493 29.412 29.700 0.341 0.000 0.782 26 E HN 0.206 nan 8.360 nan 0.000 0.491 27 D N 1.434 121.876 120.400 0.070 0.000 2.149 27 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 27 D C 1.940 178.182 176.300 -0.096 0.000 0.972 27 D CA 1.429 55.487 54.000 0.097 0.000 0.835 27 D CB -0.105 40.728 40.800 0.054 0.000 0.966 27 D HN 0.334 nan 8.370 nan 0.000 0.476 28 A N 1.098 123.678 122.820 -0.399 0.000 1.858 28 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 28 A C 2.152 179.390 177.584 -0.577 0.000 1.190 28 A CA 2.021 53.494 52.037 -0.941 0.000 0.617 28 A CB -0.630 17.600 19.000 -1.285 0.000 0.827 28 A HN 0.211 nan 8.150 nan 0.000 0.443 29 E N -1.303 118.587 120.200 -0.517 0.000 2.110 29 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 29 E C 1.690 178.263 176.600 -0.044 0.000 0.988 29 E CA 1.687 57.862 56.400 -0.374 0.000 0.804 29 E CB -0.404 28.917 29.700 -0.632 0.000 0.745 29 E HN 0.686 nan 8.360 nan 0.000 0.458 30 W N 0.270 121.461 121.300 -0.182 0.000 2.407 30 W HA -0.068 4.592 4.660 -0.000 0.000 0.305 30 W C 1.860 178.314 176.519 -0.109 0.000 1.196 30 W CA 1.152 58.432 57.345 -0.108 0.000 1.311 30 W CB -1.239 28.183 29.460 -0.063 0.000 1.135 30 W HN 0.205 nan 8.180 nan 0.000 0.514 31 F N 1.074 120.909 119.950 -0.192 0.000 2.087 31 F HA -0.372 4.155 4.527 -0.000 0.000 0.299 31 F C 2.432 178.103 175.800 -0.214 0.000 1.100 31 F CA 2.820 60.626 58.000 -0.325 0.000 1.226 31 F CB -0.928 37.869 39.000 -0.337 0.000 0.983 31 F HN -0.148 nan 8.300 nan 0.000 0.479 32 c N -0.402 118.181 118.600 -0.027 0.000 2.401 32 c HA -0.227 4.343 4.570 -0.000 0.000 0.276 32 c C 2.811 176.812 174.090 -0.148 0.000 1.233 32 c CA 1.844 58.180 56.329 0.011 0.000 1.753 32 c CB -1.582 41.010 42.510 0.138 0.000 2.029 32 c HN 0.600 nan 8.230 nan 0.000 0.478 33 T N -0.085 114.375 114.554 -0.158 0.000 2.915 33 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 33 T C 1.703 176.263 174.700 -0.233 0.000 1.071 33 T CA 1.230 63.220 62.100 -0.184 0.000 1.132 33 T CB -0.163 68.689 68.868 -0.027 0.000 0.878 33 T HN 0.620 nan 8.240 nan 0.000 0.479 34 K N 0.272 120.473 120.400 -0.332 0.000 2.365 34 K HA 0.077 4.397 4.320 -0.000 0.000 0.197 34 K C 2.302 178.662 176.600 -0.399 0.000 1.042 34 K CA 0.397 56.458 56.287 -0.378 0.000 0.987 34 K CB 0.132 32.319 32.500 -0.521 0.000 0.779 34 K HN 0.143 nan 8.250 nan 0.000 0.484 35 Q N -0.056 119.497 119.800 -0.412 0.000 2.230 35 Q HA 0.088 4.428 4.340 -0.000 0.000 0.202 35 Q C 0.283 176.016 176.000 -0.444 0.000 0.963 35 Q CA 0.651 56.261 55.803 -0.320 0.000 0.866 35 Q CB 0.439 29.161 28.738 -0.028 0.000 0.931 35 Q HN 0.282 nan 8.270 nan 0.000 0.452 36 A N -0.473 122.038 122.820 -0.516 0.000 2.549 36 A HA 0.374 4.694 4.320 -0.000 0.000 0.291 36 A C -1.307 175.969 177.584 -0.514 0.000 1.034 36 A CA -0.944 50.659 52.037 -0.724 0.000 0.655 36 A CB 0.580 18.596 19.000 -1.640 0.000 1.299 36 A HN 0.016 nan 8.150 nan 0.000 0.427 37 K N 0.516 120.673 120.400 -0.406 0.000 2.489 37 K HA 0.359 4.679 4.320 -0.000 0.000 0.278 37 K C 1.247 177.745 176.600 -0.170 0.000 1.000 37 K CA 1.292 57.445 56.287 -0.223 0.000 1.012 37 K CB 0.225 32.638 32.500 -0.145 0.000 0.903 37 K HN 2.082 nan 8.250 nan 0.000 0.485 38 G N 1.227 109.960 108.800 -0.112 0.000 2.166 38 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 38 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 38 G C 0.247 175.093 174.900 -0.091 0.000 0.986 38 G CA 0.416 45.497 45.100 -0.032 0.000 0.683 38 G HN 0.843 nan 8.290 nan 0.000 0.527 39 A N -0.757 121.928 122.820 -0.226 0.000 2.304 39 A HA 0.819 5.139 4.320 -0.000 0.000 0.271 39 A C 0.131 177.443 177.584 -0.453 0.000 1.091 39 A CA 0.363 52.328 52.037 -0.119 0.000 0.812 39 A CB 0.668 19.637 19.000 -0.052 0.000 1.056 39 A HN 0.814 nan 8.150 nan 0.000 0.489 40 H N -1.170 117.977 119.070 0.129 0.000 3.014 40 H HA 0.404 4.959 4.556 -0.000 0.000 0.337 40 H C -0.744 174.633 175.328 0.082 0.000 1.320 40 H CA -0.939 55.147 56.048 0.064 0.000 1.128 40 H CB 0.883 30.676 29.762 0.051 0.000 1.862 40 H HN 0.623 nan 8.280 nan 0.000 0.536 41 L N 1.864 123.152 121.223 0.108 0.000 2.554 41 L HA -0.019 4.321 4.340 -0.000 0.000 0.293 41 L C 0.198 177.154 176.870 0.143 0.000 1.252 41 L CA -0.188 54.689 54.840 0.062 0.000 0.862 41 L CB 0.137 42.085 42.059 -0.185 0.000 1.113 41 L HN 0.356 nan 8.230 nan 0.000 0.510 42 V N 0.793 120.814 119.914 0.179 0.000 2.928 42 V HA 0.115 4.235 4.120 -0.000 0.000 0.307 42 V C 0.571 176.720 176.094 0.092 0.000 1.105 42 V CA -0.407 62.003 62.300 0.183 0.000 1.223 42 V CB 0.534 32.495 31.823 0.230 0.000 0.930 42 V HN 0.861 nan 8.190 nan 0.000 0.499 43 S N 3.822 119.570 115.700 0.081 0.000 2.537 43 S HA 0.830 5.300 4.470 -0.000 0.000 0.301 43 S C -0.764 173.890 174.600 0.089 0.000 1.092 43 S CA -0.856 57.358 58.200 0.024 0.000 1.048 43 S CB 1.679 64.880 63.200 0.003 0.000 1.053 43 S HN 0.666 nan 8.310 nan 0.000 0.501 44 I N 1.939 122.557 120.570 0.081 0.000 2.468 44 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 44 I C 0.128 176.413 176.117 0.280 0.000 1.038 44 I CA -0.371 61.061 61.300 0.221 0.000 1.083 44 I CB 2.057 40.241 38.000 0.307 0.000 1.223 44 I HN 0.781 nan 8.210 nan 0.000 0.443 45 K N 3.742 124.280 120.400 0.229 0.000 2.413 45 K HA 0.265 4.585 4.320 -0.000 0.000 0.204 45 K C -0.058 176.649 176.600 0.177 0.000 1.041 45 K CA -0.006 56.396 56.287 0.192 0.000 1.082 45 K CB 0.903 33.483 32.500 0.132 0.000 0.871 45 K HN 0.723 nan 8.250 nan 0.000 0.535 46 S N -2.185 113.629 115.700 0.192 0.000 2.627 46 S HA 0.401 4.871 4.470 -0.000 0.000 0.268 46 S C 0.441 175.119 174.600 0.130 0.000 1.130 46 S CA -0.387 57.898 58.200 0.141 0.000 0.819 46 S CB 1.058 64.334 63.200 0.126 0.000 1.100 46 S HN -0.052 nan 8.310 nan 0.000 0.465 47 A N 1.287 124.156 122.820 0.081 0.000 1.933 47 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 47 A C 1.912 179.535 177.584 0.065 0.000 1.175 47 A CA 1.725 53.793 52.037 0.053 0.000 0.628 47 A CB -0.950 18.062 19.000 0.020 0.000 0.814 47 A HN 0.831 nan 8.150 nan 0.000 0.444 48 K N -0.504 119.949 120.400 0.089 0.000 2.057 48 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 48 K C 2.115 178.756 176.600 0.068 0.000 1.049 48 K CA 1.507 57.854 56.287 0.099 0.000 0.931 48 K CB -0.103 32.501 32.500 0.173 0.000 0.714 48 K HN 0.704 nan 8.250 nan 0.000 0.440 49 E N 0.682 120.972 120.200 0.150 0.000 2.152 49 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 49 E C 1.919 178.561 176.600 0.070 0.000 0.983 49 E CA 0.748 57.224 56.400 0.128 0.000 0.818 49 E CB 0.028 29.911 29.700 0.304 0.000 0.758 49 E HN 0.298 nan 8.360 nan 0.000 0.467 50 A N 1.420 124.310 122.820 0.117 0.000 1.865 50 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 50 A C 1.906 179.514 177.584 0.041 0.000 1.191 50 A CA 2.070 54.182 52.037 0.125 0.000 0.623 50 A CB -1.013 18.076 19.000 0.147 0.000 0.826 50 A HN 0.468 nan 8.150 nan 0.000 0.444 51 D N -1.464 118.942 120.400 0.009 0.000 2.154 51 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 51 D C 1.674 177.907 176.300 -0.112 0.000 1.003 51 D CA 2.125 56.108 54.000 -0.029 0.000 0.849 51 D CB -0.253 40.529 40.800 -0.031 0.000 0.942 51 D HN 0.431 nan 8.370 nan 0.000 0.446 52 F N 0.275 120.004 119.950 -0.368 0.000 2.102 52 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 52 F C 2.006 177.613 175.800 -0.322 0.000 1.105 52 F CA 1.061 58.729 58.000 -0.552 0.000 1.239 52 F CB -0.480 37.746 39.000 -1.290 0.000 0.991 52 F HN -0.072 nan 8.300 nan 0.000 0.474 53 V N 0.819 120.451 119.914 -0.470 0.000 2.407 53 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 53 V C 2.767 178.644 176.094 -0.363 0.000 1.055 53 V CA 1.693 63.712 62.300 -0.469 0.000 1.049 53 V CB -1.625 30.123 31.823 -0.125 0.000 0.662 53 V HN 0.522 nan 8.190 nan 0.000 0.455 54 A N -0.871 121.853 122.820 -0.160 0.000 1.898 54 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 54 A C 1.948 179.479 177.584 -0.089 0.000 1.181 54 A CA 1.681 53.705 52.037 -0.022 0.000 0.620 54 A CB -0.890 18.191 19.000 0.134 0.000 0.819 54 A HN 0.715 nan 8.150 nan 0.000 0.442 55 W N 0.248 121.348 121.300 -0.333 0.000 2.317 55 W HA -0.280 4.380 4.660 -0.000 0.000 0.318 55 W C 2.292 178.499 176.519 -0.520 0.000 1.227 55 W CA 2.498 59.629 57.345 -0.357 0.000 1.269 55 W CB -0.211 29.036 29.460 -0.356 0.000 1.155 55 W HN 0.345 nan 8.180 nan 0.000 0.484 56 M N -0.056 119.235 119.600 -0.516 0.000 2.149 56 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 56 M C 1.637 177.461 176.300 -0.792 0.000 1.064 56 M CA 2.079 56.851 55.300 -0.881 0.000 1.102 56 M CB -0.478 31.493 32.600 -1.048 0.000 1.369 56 M HN 0.002 nan 8.290 nan 0.000 0.408 57 V N -0.288 119.224 119.914 -0.671 0.000 2.379 57 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 57 V C 2.235 177.916 176.094 -0.688 0.000 1.044 57 V CA 2.099 63.955 62.300 -0.741 0.000 1.036 57 V CB -1.035 30.176 31.823 -1.021 0.000 0.664 57 V HN 0.513 nan 8.190 nan 0.000 0.453 58 T N -0.152 114.101 114.554 -0.501 0.000 2.685 58 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 58 T C 1.824 176.310 174.700 -0.357 0.000 1.034 58 T CA 1.627 63.595 62.100 -0.220 0.000 1.149 58 T CB -0.248 68.554 68.868 -0.110 0.000 0.860 58 T HN 0.451 nan 8.240 nan 0.000 0.449 59 Q N 0.403 119.838 119.800 -0.608 0.000 2.424 59 Q HA 0.181 4.521 4.340 -0.000 0.000 0.204 59 Q C 1.310 177.069 176.000 -0.401 0.000 0.933 59 Q CA 0.593 56.054 55.803 -0.570 0.000 0.929 59 Q CB 0.054 28.270 28.738 -0.870 0.000 1.037 59 Q HN 0.646 nan 8.270 nan 0.000 0.511 60 N N -0.324 118.139 118.700 -0.395 0.000 2.143 60 N HA 0.164 4.904 4.740 -0.000 0.000 0.222 60 N C 0.145 175.518 175.510 -0.228 0.000 1.264 60 N CA -0.106 52.778 53.050 -0.277 0.000 0.897 60 N CB 1.706 40.032 38.487 -0.270 0.000 1.092 60 N HN 0.153 nan 8.380 nan 0.000 0.516 61 I N 2.251 122.677 120.570 -0.240 0.000 2.588 61 I HA -0.010 4.160 4.170 -0.000 0.000 0.283 61 I C 0.242 176.328 176.117 -0.051 0.000 1.119 61 I CA -0.089 61.134 61.300 -0.129 0.000 1.419 61 I CB 0.822 38.745 38.000 -0.129 0.000 1.394 61 I HN -0.023 nan 8.210 nan 0.000 0.562 62 E N 5.228 125.432 120.200 0.007 0.000 2.465 62 E HA -0.107 4.243 4.350 -0.000 0.000 0.260 62 E C 0.771 177.299 176.600 -0.120 0.000 0.980 62 E CA 0.385 56.737 56.400 -0.081 0.000 0.927 62 E CB 0.599 30.201 29.700 -0.165 0.000 0.934 62 E HN 0.578 nan 8.360 nan 0.000 0.459 63 E N 1.088 121.207 120.200 -0.135 0.000 2.233 63 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 63 E C 1.384 177.898 176.600 -0.143 0.000 1.004 63 E CA 1.519 57.852 56.400 -0.111 0.000 0.819 63 E CB 0.096 29.732 29.700 -0.106 0.000 0.738 63 E HN 0.456 nan 8.360 nan 0.000 0.478 64 S N -0.850 114.678 115.700 -0.287 0.000 2.577 64 S HA 0.126 4.596 4.470 -0.000 0.000 0.219 64 S C 0.190 174.632 174.600 -0.264 0.000 0.962 64 S CA -0.554 57.466 58.200 -0.299 0.000 0.921 64 S CB 0.027 62.994 63.200 -0.388 0.000 0.789 64 S HN 0.035 nan 8.310 nan 0.000 0.497 65 F N 1.940 121.873 119.950 -0.029 0.000 2.470 65 F HA 0.552 5.079 4.527 -0.000 0.000 0.329 65 F C 1.201 177.017 175.800 0.027 0.000 1.072 65 F CA -0.737 57.252 58.000 -0.018 0.000 0.989 65 F CB 2.107 41.099 39.000 -0.014 0.000 1.193 65 F HN 0.260 nan 8.300 nan 0.000 0.481 66 S N -1.055 114.789 115.700 0.241 0.000 2.998 66 S HA 0.268 4.738 4.470 -0.000 0.000 0.256 66 S C -0.670 174.203 174.600 0.456 0.000 0.970 66 S CA -0.342 58.012 58.200 0.257 0.000 1.238 66 S CB -0.581 62.668 63.200 0.082 0.000 1.170 66 S HN 0.710 nan 8.310 nan 0.000 0.663 67 H N 0.286 119.464 119.070 0.180 0.000 2.637 67 H HA 0.711 5.267 4.556 -0.000 0.000 0.363 67 H C -1.528 173.882 175.328 0.137 0.000 1.131 67 H CA -1.131 55.003 56.048 0.143 0.000 1.183 67 H CB 2.317 32.118 29.762 0.065 0.000 1.637 67 H HN 0.090 nan 8.280 nan 0.000 0.531 68 V N 2.242 122.305 119.914 0.247 0.000 2.577 68 V HA 0.120 4.240 4.120 -0.000 0.000 0.303 68 V C 0.115 176.303 176.094 0.157 0.000 1.042 68 V CA -0.797 61.587 62.300 0.139 0.000 0.872 68 V CB 1.725 33.560 31.823 0.020 0.000 0.998 68 V HN 0.773 nan 8.190 nan 0.000 0.423 69 S N 5.228 121.033 115.700 0.174 0.000 2.549 69 S HA 0.485 4.955 4.470 -0.000 0.000 0.286 69 S C 0.041 174.725 174.600 0.140 0.000 1.314 69 S CA -0.099 58.211 58.200 0.182 0.000 1.062 69 S CB 0.109 63.394 63.200 0.140 0.000 0.865 69 S HN 0.680 nan 8.310 nan 0.000 0.498 70 I N -0.632 120.022 120.570 0.140 0.000 3.264 70 I HA 0.804 4.974 4.170 -0.000 0.000 0.309 70 I C 0.893 177.106 176.117 0.161 0.000 1.099 70 I CA -1.253 60.092 61.300 0.075 0.000 0.989 70 I CB 1.335 39.320 38.000 -0.025 0.000 1.250 70 I HN 0.607 nan 8.210 nan 0.000 0.478 71 G N 2.033 110.890 108.800 0.094 0.000 3.314 71 G HA2 0.300 4.260 3.960 -0.000 0.000 0.238 71 G HA3 0.300 4.260 3.960 -0.000 0.000 0.238 71 G C 0.143 175.228 174.900 0.309 0.000 1.184 71 G CA -0.159 45.054 45.100 0.188 0.000 0.806 71 G HN 0.373 nan 8.290 nan 0.000 0.536 72 L N 0.707 122.049 121.223 0.199 0.000 2.289 72 L HA 0.625 4.965 4.340 -0.000 0.000 0.285 72 L C 0.277 177.158 176.870 0.019 0.000 1.049 72 L CA -0.833 54.041 54.840 0.056 0.000 0.804 72 L CB 1.507 43.502 42.059 -0.107 0.000 1.195 72 L HN 0.164 nan 8.230 nan 0.000 0.428 73 R N 2.550 123.008 120.500 -0.071 0.000 2.668 73 R HA 0.499 4.839 4.340 -0.000 0.000 0.272 73 R C -1.586 174.600 176.300 -0.191 0.000 1.019 73 R CA -0.705 55.216 56.100 -0.299 0.000 0.894 73 R CB 1.983 31.855 30.300 -0.713 0.000 1.228 73 R HN 0.323 nan 8.270 nan 0.000 0.460 74 V N 4.377 124.171 119.914 -0.199 0.000 2.655 74 V HA -0.007 4.113 4.120 -0.000 0.000 0.300 74 V C 0.758 176.777 176.094 -0.126 0.000 1.044 74 V CA 0.111 62.333 62.300 -0.131 0.000 1.095 74 V CB 1.498 33.249 31.823 -0.120 0.000 0.952 74 V HN 0.821 nan 8.190 nan 0.000 0.485 75 Q N 1.898 121.649 119.800 -0.083 0.000 2.376 75 Q HA 0.127 4.467 4.340 -0.000 0.000 0.206 75 Q C 0.623 176.585 176.000 -0.064 0.000 0.921 75 Q CA 0.200 55.962 55.803 -0.069 0.000 0.911 75 Q CB -0.020 28.692 28.738 -0.044 0.000 1.032 75 Q HN 0.750 nan 8.270 nan 0.000 0.510 76 N N 1.708 120.370 118.700 -0.062 0.000 2.441 76 N HA -0.014 4.726 4.740 -0.000 0.000 0.251 76 N C 0.680 176.154 175.510 -0.060 0.000 1.242 76 N CA 0.299 53.317 53.050 -0.055 0.000 0.898 76 N CB 0.732 39.186 38.487 -0.055 0.000 1.100 76 N HN 0.073 nan 8.380 nan 0.000 0.443 77 K N 1.189 121.558 120.400 -0.051 0.000 2.262 77 K HA -0.011 4.309 4.320 -0.000 0.000 0.200 77 K C -0.067 176.502 176.600 -0.052 0.000 1.049 77 K CA 0.465 56.722 56.287 -0.050 0.000 0.979 77 K CB 0.171 32.647 32.500 -0.040 0.000 0.773 77 K HN 0.557 nan 8.250 nan 0.000 0.474 78 E N 1.311 121.480 120.200 -0.052 0.000 2.422 78 E HA -0.036 4.314 4.350 -0.000 0.000 0.260 78 E C 0.563 177.125 176.600 -0.063 0.000 1.108 78 E CA 0.218 56.583 56.400 -0.058 0.000 0.943 78 E CB 0.471 30.134 29.700 -0.062 0.000 0.961 78 E HN -0.034 nan 8.360 nan 0.000 0.443 79 K N 0.245 120.606 120.400 -0.066 0.000 2.097 79 K HA -0.184 4.135 4.320 -0.000 0.000 0.206 79 K C 0.529 177.093 176.600 -0.060 0.000 1.049 79 K CA 1.455 57.706 56.287 -0.061 0.000 0.933 79 K CB -0.059 32.404 32.500 -0.061 0.000 0.717 79 K HN 0.533 nan 8.250 nan 0.000 0.442 80 Q N -2.596 117.160 119.800 -0.074 0.000 2.831 80 Q HA 0.280 4.620 4.340 -0.000 0.000 0.322 80 Q C -0.250 175.697 176.000 -0.089 0.000 0.923 80 Q CA -0.810 54.949 55.803 -0.074 0.000 0.767 80 Q CB 1.058 29.751 28.738 -0.075 0.000 1.469 80 Q HN -0.020 nan 8.270 nan 0.000 0.496 81 C N -0.512 118.736 119.300 -0.088 0.000 3.491 81 C HA 0.505 4.965 4.460 -0.000 0.000 0.298 81 C C 0.557 175.490 174.990 -0.094 0.000 1.424 81 C CA 0.072 59.042 59.018 -0.081 0.000 1.772 81 C CB 0.302 28.006 27.740 -0.060 0.000 2.447 81 C HN 0.684 nan 8.230 nan 0.000 0.670 82 S N 1.907 117.530 115.700 -0.129 0.000 2.465 82 S HA 0.181 4.651 4.470 -0.000 0.000 0.280 82 S C 1.406 175.891 174.600 -0.192 0.000 1.232 82 S CA 0.335 58.439 58.200 -0.161 0.000 1.066 82 S CB 0.430 63.501 63.200 -0.214 0.000 0.929 82 S HN 0.703 nan 8.310 nan 0.000 0.494 83 T N 2.218 116.690 114.554 -0.137 0.000 3.044 83 T HA 0.326 4.676 4.350 -0.000 0.000 0.250 83 T C 0.363 174.994 174.700 -0.115 0.000 1.081 83 T CA 0.127 62.158 62.100 -0.115 0.000 1.040 83 T CB 0.048 68.881 68.868 -0.058 0.000 0.962 83 T HN 0.467 nan 8.240 nan 0.000 0.506 84 K N 0.208 120.534 120.400 -0.124 0.000 2.318 84 K HA 0.520 4.840 4.320 -0.000 0.000 0.249 84 K C -1.372 175.163 176.600 -0.108 0.000 0.942 84 K CA -0.951 55.295 56.287 -0.067 0.000 0.808 84 K CB 1.768 34.275 32.500 0.012 0.000 1.189 84 K HN 0.187 nan 8.250 nan 0.000 0.428 85 W N 0.179 121.486 121.300 0.012 0.000 2.298 85 W HA 0.074 4.734 4.660 -0.000 0.000 0.358 85 W C 1.662 178.185 176.519 0.006 0.000 1.241 85 W CA -0.314 57.037 57.345 0.010 0.000 1.385 85 W CB 0.762 30.229 29.460 0.012 0.000 1.225 85 W HN 0.686 nan 8.180 nan 0.000 0.654 86 S N -0.689 115.186 115.700 0.291 0.000 2.481 86 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 86 S C 0.907 175.581 174.600 0.124 0.000 0.996 86 S CA 1.248 59.541 58.200 0.155 0.000 0.942 86 S CB -0.515 62.758 63.200 0.121 0.000 0.768 86 S HN 0.592 nan 8.310 nan 0.000 0.520 87 D N 0.247 120.730 120.400 0.140 0.000 2.336 87 D HA 0.308 4.948 4.640 -0.000 0.000 0.229 87 D C 1.422 177.771 176.300 0.082 0.000 1.061 87 D CA 0.553 54.597 54.000 0.073 0.000 0.875 87 D CB -0.526 40.285 40.800 0.019 0.000 0.904 87 D HN 0.515 nan 8.370 nan 0.000 0.525 88 G N -0.009 108.862 108.800 0.119 0.000 2.258 88 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.233 88 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.233 88 G C 0.554 175.525 174.900 0.119 0.000 1.006 88 G CA 0.308 45.464 45.100 0.093 0.000 0.620 88 G HN 0.838 nan 8.290 nan 0.000 0.511 89 S N 0.134 115.930 115.700 0.159 0.000 2.608 89 S HA 0.659 5.129 4.470 -0.000 0.000 0.261 89 S C 0.504 175.285 174.600 0.302 0.000 1.314 89 S CA 0.761 59.066 58.200 0.176 0.000 0.992 89 S CB 1.719 64.979 63.200 0.100 0.000 0.935 89 S HN 1.898 nan 8.310 nan 0.000 0.564 90 S N 0.212 116.068 115.700 0.260 0.000 2.578 90 S HA 0.427 4.897 4.470 -0.000 0.000 0.283 90 S C -0.408 174.383 174.600 0.318 0.000 1.195 90 S CA -0.926 57.403 58.200 0.215 0.000 1.050 90 S CB 0.724 63.996 63.200 0.120 0.000 1.012 90 S HN 0.729 nan 8.310 nan 0.000 0.511 91 V N 4.658 124.619 119.914 0.079 0.000 2.326 91 V HA 0.214 4.334 4.120 -0.000 0.000 0.249 91 V C 1.026 177.178 176.094 0.097 0.000 1.114 91 V CA 0.294 62.606 62.300 0.019 0.000 1.028 91 V CB -0.547 31.037 31.823 -0.398 0.000 1.170 91 V HN 1.005 nan 8.190 nan 0.000 0.494 92 S N 2.400 118.231 115.700 0.219 0.000 2.578 92 S HA 0.270 4.740 4.470 -0.000 0.000 0.228 92 S C -0.142 174.586 174.600 0.215 0.000 1.022 92 S CA -0.217 58.082 58.200 0.164 0.000 0.967 92 S CB 0.124 63.422 63.200 0.163 0.000 0.914 92 S HN 0.586 nan 8.310 nan 0.000 0.515 93 Y N 1.574 121.955 120.300 0.135 0.000 2.512 93 Y HA 0.642 5.192 4.550 -0.000 0.000 0.348 93 Y C -1.994 173.991 175.900 0.142 0.000 0.990 93 Y CA -0.747 57.425 58.100 0.121 0.000 1.033 93 Y CB 1.970 40.509 38.460 0.132 0.000 1.259 93 Y HN 0.077 nan 8.280 nan 0.000 0.461 94 D N 3.617 123.771 120.400 -0.409 0.000 2.614 94 D HA 0.163 4.803 4.640 -0.000 0.000 0.203 94 D C -1.646 174.502 176.300 -0.253 0.000 1.312 94 D CA -0.233 53.669 54.000 -0.163 0.000 0.889 94 D CB 1.006 41.742 40.800 -0.108 0.000 1.615 94 D HN 0.676 nan 8.370 nan 0.000 0.567 95 N N 2.433 121.068 118.700 -0.108 0.000 2.291 95 N HA 0.170 4.910 4.740 -0.000 0.000 0.244 95 N C -0.238 175.257 175.510 -0.025 0.000 1.216 95 N CA -0.355 52.644 53.050 -0.084 0.000 0.879 95 N CB 0.357 38.862 38.487 0.031 0.000 1.167 95 N HN 0.358 nan 8.380 nan 0.000 0.515 96 L N 1.411 122.616 121.223 -0.029 0.000 2.499 96 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 96 L C -0.095 176.781 176.870 0.010 0.000 1.195 96 L CA 0.253 55.085 54.840 -0.013 0.000 0.882 96 L CB 0.249 42.297 42.059 -0.017 0.000 1.133 96 L HN 0.090 nan 8.230 nan 0.000 0.483 97 L N 5.191 126.441 121.223 0.046 0.000 2.426 97 L HA 0.076 4.416 4.340 -0.000 0.000 0.271 97 L C 1.230 178.165 176.870 0.109 0.000 1.169 97 L CA -0.363 54.530 54.840 0.089 0.000 0.836 97 L CB 0.460 42.613 42.059 0.156 0.000 1.112 97 L HN 0.711 nan 8.230 nan 0.000 0.465 98 D N 1.814 122.253 120.400 0.065 0.000 2.126 98 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 98 D C 1.995 178.326 176.300 0.052 0.000 1.001 98 D CA 1.308 55.333 54.000 0.042 0.000 0.841 98 D CB 0.056 40.868 40.800 0.020 0.000 0.949 98 D HN 0.333 nan 8.370 nan 0.000 0.446 99 L N -0.127 121.136 121.223 0.066 0.000 2.151 99 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 99 L C 1.708 178.515 176.870 -0.105 0.000 1.084 99 L CA 1.510 56.343 54.840 -0.011 0.000 0.764 99 L CB -0.903 41.149 42.059 -0.011 0.000 0.891 99 L HN 0.199 nan 8.230 nan 0.000 0.435 100 Y N -1.894 118.407 120.300 0.001 0.000 2.485 100 Y HA 0.266 4.816 4.550 -0.000 0.000 0.260 100 Y C 0.920 176.814 175.900 -0.011 0.000 1.173 100 Y CA -0.754 57.346 58.100 0.001 0.000 1.252 100 Y CB 0.031 38.493 38.460 0.003 0.000 1.123 100 Y HN -0.055 nan 8.280 nan 0.000 0.524 101 I N 1.731 122.348 120.570 0.079 0.000 2.363 101 I HA 0.092 4.262 4.170 -0.000 0.000 0.292 101 I C 0.005 176.114 176.117 -0.013 0.000 1.075 101 I CA 0.103 61.417 61.300 0.023 0.000 1.333 101 I CB 0.491 38.490 38.000 -0.001 0.000 1.415 101 I HN 0.073 nan 8.210 nan 0.000 0.502 102 T N 1.964 116.509 114.554 -0.016 0.000 3.250 102 T HA 0.358 4.707 4.350 -0.000 0.000 0.391 102 T C 0.308 174.975 174.700 -0.055 0.000 1.502 102 T CA -0.840 61.243 62.100 -0.029 0.000 1.320 102 T CB 0.574 69.442 68.868 -0.000 0.000 1.102 102 T HN 0.518 nan 8.240 nan 0.000 0.610 103 K N 0.411 120.748 120.400 -0.106 0.000 2.353 103 K HA 0.293 4.613 4.320 -0.000 0.000 0.195 103 K C 0.541 176.980 176.600 -0.268 0.000 1.031 103 K CA -0.190 56.000 56.287 -0.162 0.000 1.079 103 K CB 0.307 32.698 32.500 -0.180 0.000 0.857 103 K HN 0.568 nan 8.250 nan 0.000 0.535 104 c N 0.250 118.686 118.600 -0.272 0.000 2.534 104 c HA 0.544 5.114 4.570 -0.000 0.000 0.398 104 c C 0.484 174.519 174.090 -0.091 0.000 1.609 104 c CA -0.567 55.547 56.329 -0.359 0.000 1.916 104 c CB 1.335 43.587 42.510 -0.430 0.000 1.954 104 c HN 0.426 nan 8.230 nan 0.000 0.508 105 S N 0.365 116.095 115.700 0.050 0.000 2.596 105 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 105 S C -1.229 173.482 174.600 0.187 0.000 1.155 105 S CA -0.622 57.651 58.200 0.122 0.000 0.827 105 S CB 1.387 64.632 63.200 0.074 0.000 1.130 105 S HN 1.204 nan 8.310 nan 0.000 0.467 106 L N -0.689 120.646 121.223 0.188 0.000 2.671 106 L HA 0.774 5.114 4.340 -0.000 0.000 0.259 106 L C -2.371 174.648 176.870 0.249 0.000 1.021 106 L CA -1.221 53.727 54.840 0.180 0.000 0.871 106 L CB 1.288 43.411 42.059 0.107 0.000 1.472 106 L HN 0.634 nan 8.230 nan 0.000 0.410 107 L N 1.819 123.185 121.223 0.238 0.000 2.330 107 L HA 0.620 4.959 4.340 -0.000 0.000 0.271 107 L C -0.177 176.811 176.870 0.196 0.000 1.013 107 L CA -0.335 54.708 54.840 0.337 0.000 0.816 107 L CB 1.639 43.965 42.059 0.445 0.000 1.287 107 L HN 0.659 nan 8.230 nan 0.000 0.435 108 K N 1.077 121.479 120.400 0.003 0.000 2.244 108 K HA 0.282 4.602 4.320 -0.000 0.000 0.260 108 K C 0.621 176.879 176.600 -0.571 0.000 0.951 108 K CA -0.538 55.597 56.287 -0.254 0.000 0.826 108 K CB 2.118 34.271 32.500 -0.579 0.000 1.108 108 K HN 0.413 nan 8.250 nan 0.000 0.433 109 K N 2.156 122.185 120.400 -0.618 0.000 2.113 109 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 109 K C 0.928 177.173 176.600 -0.592 0.000 1.047 109 K CA 1.708 57.372 56.287 -1.038 0.000 0.928 109 K CB 0.296 32.600 32.500 -0.327 0.000 0.716 109 K HN 0.578 nan 8.250 nan 0.000 0.446 110 E N -0.561 119.440 120.200 -0.332 0.000 2.526 110 E HA -0.090 4.260 4.350 -0.000 0.000 0.198 110 E C 0.512 177.005 176.600 -0.178 0.000 1.091 110 E CA 0.738 57.013 56.400 -0.209 0.000 0.880 110 E CB 0.333 29.955 29.700 -0.130 0.000 0.873 110 E HN 0.049 nan 8.360 nan 0.000 0.527 111 T N -0.429 113.986 114.554 -0.233 0.000 3.399 111 T HA 0.367 4.717 4.350 -0.000 0.000 0.305 111 T C 0.719 175.347 174.700 -0.120 0.000 0.983 111 T CA 0.376 62.415 62.100 -0.101 0.000 0.967 111 T CB 0.014 68.904 68.868 0.038 0.000 1.186 111 T HN 0.385 nan 8.240 nan 0.000 0.504 112 G N 1.643 110.284 108.800 -0.265 0.000 2.160 112 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 112 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 112 G C 0.350 175.224 174.900 -0.044 0.000 1.022 112 G CA -0.161 44.841 45.100 -0.164 0.000 0.741 112 G HN 0.665 nan 8.290 nan 0.000 0.508 113 F N -2.309 117.662 119.950 0.035 0.000 2.970 113 F HA -0.256 4.271 4.527 -0.000 0.000 0.251 113 F C 1.742 177.607 175.800 0.108 0.000 0.993 113 F CA 1.353 59.392 58.000 0.065 0.000 0.869 113 F CB -0.869 38.141 39.000 0.016 0.000 0.762 113 F HN 0.372 nan 8.300 nan 0.000 0.817 114 R N -0.310 120.308 120.500 0.196 0.000 2.369 114 R HA 0.215 4.555 4.340 -0.000 0.000 0.210 114 R C 0.986 177.351 176.300 0.108 0.000 0.881 114 R CA 0.383 56.575 56.100 0.154 0.000 1.031 114 R CB 0.465 30.809 30.300 0.073 0.000 1.184 114 R HN 0.220 nan 8.270 nan 0.000 0.581 115 K N -0.110 120.389 120.400 0.165 0.000 2.303 115 K HA 0.338 4.658 4.320 -0.000 0.000 0.233 115 K C -0.370 176.347 176.600 0.196 0.000 1.046 115 K CA -0.611 55.650 56.287 -0.044 0.000 0.895 115 K CB 0.969 33.330 32.500 -0.231 0.000 1.220 115 K HN -0.200 nan 8.250 nan 0.000 0.470 116 W N 0.875 122.121 121.300 -0.090 0.000 2.520 116 W HA 0.421 5.080 4.660 -0.000 0.000 0.323 116 W C -0.561 175.848 176.519 -0.182 0.000 1.062 116 W CA -0.969 56.382 57.345 0.009 0.000 1.215 116 W CB -0.054 29.418 29.460 0.020 0.000 1.340 116 W HN 0.312 nan 8.180 nan 0.000 0.516 117 F N 1.247 121.326 119.950 0.215 0.000 2.495 117 F HA 0.413 4.940 4.527 -0.000 0.000 0.327 117 F C 0.509 176.352 175.800 0.072 0.000 1.103 117 F CA -1.115 56.943 58.000 0.096 0.000 0.949 117 F CB 1.258 40.267 39.000 0.016 0.000 1.142 117 F HN -0.211 nan 8.300 nan 0.000 0.457 118 V N 2.926 122.955 119.914 0.192 0.000 2.843 118 V HA 0.556 4.676 4.120 -0.000 0.000 0.305 118 V C 0.245 176.404 176.094 0.108 0.000 1.065 118 V CA -0.032 62.336 62.300 0.114 0.000 1.116 118 V CB 0.814 32.679 31.823 0.069 0.000 0.968 118 V HN 0.892 nan 8.190 nan 0.000 0.487 119 A N 3.042 125.895 122.820 0.054 0.000 2.606 119 A HA 0.658 4.978 4.320 -0.000 0.000 0.293 119 A C -0.271 177.310 177.584 -0.005 0.000 1.082 119 A CA -0.374 51.686 52.037 0.038 0.000 0.685 119 A CB 1.538 20.578 19.000 0.068 0.000 1.284 119 A HN 0.811 nan 8.150 nan 0.000 0.408 120 S N -0.273 115.423 115.700 -0.006 0.000 2.546 120 S HA 0.075 4.545 4.470 -0.000 0.000 0.290 120 S C 1.183 175.777 174.600 -0.011 0.000 1.290 120 S CA 0.076 58.264 58.200 -0.021 0.000 1.069 120 S CB -0.304 62.886 63.200 -0.017 0.000 0.846 120 S HN 0.849 nan 8.310 nan 0.000 0.495 121 c N 4.767 123.337 118.600 -0.049 0.000 2.456 121 c HA 0.007 4.577 4.570 -0.000 0.000 0.279 121 c C 2.090 176.210 174.090 0.051 0.000 1.427 121 c CA 0.345 56.657 56.329 -0.029 0.000 1.778 121 c CB -1.889 40.547 42.510 -0.125 0.000 1.842 121 c HN 0.950 nan 8.230 nan 0.000 0.531 122 I N -0.161 120.426 120.570 0.028 0.000 3.684 122 I HA 0.277 4.447 4.170 -0.000 0.000 0.304 122 I C 1.245 177.390 176.117 0.047 0.000 1.278 122 I CA 0.186 61.509 61.300 0.039 0.000 1.272 122 I CB -0.704 37.309 38.000 0.022 0.000 1.029 122 I HN 0.097 nan 8.210 nan 0.000 0.458 123 G N 1.936 110.769 108.800 0.055 0.000 2.491 123 G HA2 0.232 4.192 3.960 -0.000 0.000 0.242 123 G HA3 0.232 4.192 3.960 -0.000 0.000 0.242 123 G C -0.475 174.463 174.900 0.063 0.000 1.266 123 G CA -0.534 44.602 45.100 0.059 0.000 0.844 123 G HN 0.362 nan 8.290 nan 0.000 0.571 124 K N 1.693 122.118 120.400 0.041 0.000 2.299 124 K HA 0.394 4.714 4.320 -0.000 0.000 0.268 124 K C 0.045 176.639 176.600 -0.011 0.000 1.075 124 K CA -0.088 56.210 56.287 0.019 0.000 0.936 124 K CB 0.793 33.298 32.500 0.009 0.000 1.228 124 K HN 0.573 nan 8.250 nan 0.000 0.454 125 I N -1.179 119.390 120.570 -0.002 0.000 3.145 125 I HA 0.632 4.802 4.170 -0.000 0.000 0.313 125 I C -2.710 173.373 176.117 -0.057 0.000 1.122 125 I CA -3.359 57.903 61.300 -0.064 0.000 0.987 125 I CB 1.967 39.994 38.000 0.046 0.000 1.236 125 I HN 0.199 nan 8.210 nan 0.000 0.453 126 P HA 0.258 nan 4.420 nan 0.000 0.271 126 P C -1.161 176.184 177.300 0.074 0.000 1.244 126 P CA 0.324 63.282 63.100 -0.235 0.000 0.793 126 P CB 0.225 31.668 31.700 -0.427 0.000 0.984 127 F N -3.441 116.459 119.950 -0.084 0.000 2.719 127 F HA 0.593 5.120 4.527 -0.000 0.000 0.309 127 F C -1.760 174.061 175.800 0.035 0.000 1.138 127 F CA -1.428 56.554 58.000 -0.030 0.000 0.943 127 F CB 0.564 39.533 39.000 -0.051 0.000 1.304 127 F HN -0.022 nan 8.300 nan 0.000 0.445 128 V N 1.510 121.553 119.914 0.216 0.000 2.435 128 V HA 0.477 4.597 4.120 -0.000 0.000 0.290 128 V C -0.342 175.966 176.094 0.356 0.000 1.030 128 V CA -0.637 61.769 62.300 0.176 0.000 0.881 128 V CB 1.339 33.223 31.823 0.102 0.000 0.983 128 V HN 1.055 nan 8.190 nan 0.000 0.445 129 c N 4.679 123.528 118.600 0.416 0.000 2.370 129 c HA 0.700 5.270 4.570 -0.000 0.000 0.354 129 c C 0.164 174.567 174.090 0.522 0.000 1.218 129 c CA -0.726 55.915 56.329 0.520 0.000 2.154 129 c CB 0.896 43.847 42.510 0.735 0.000 2.391 129 c HN 0.958 nan 8.230 nan 0.000 0.540 130 K N 2.220 122.890 120.400 0.450 0.000 2.501 130 K HA 0.746 5.066 4.320 -0.000 0.000 0.252 130 K C -1.423 175.382 176.600 0.342 0.000 0.934 130 K CA -0.313 56.112 56.287 0.229 0.000 0.797 130 K CB 1.633 34.097 32.500 -0.059 0.000 1.270 130 K HN 0.775 nan 8.250 nan 0.000 0.431 131 F N 1.111 121.108 119.950 0.078 0.000 2.693 131 F HA 0.619 5.146 4.527 -0.000 0.000 0.309 131 F C -3.075 172.794 175.800 0.116 0.000 1.129 131 F CA -2.130 55.916 58.000 0.077 0.000 0.948 131 F CB 1.905 40.886 39.000 -0.032 0.000 1.315 131 F HN 0.269 nan 8.300 nan 0.000 0.447 132 P HA 0.347 nan 4.420 nan 0.000 0.298 132 P C -2.852 174.504 177.300 0.094 0.000 1.365 132 P CA -1.539 61.555 63.100 -0.011 0.000 0.835 132 P CB 1.313 33.020 31.700 0.012 0.000 0.948 133 P HA 0.131 nan 4.420 nan 0.000 0.272 133 P C -0.585 176.732 177.300 0.028 0.000 1.240 133 P CA -0.041 63.118 63.100 0.098 0.000 0.791 133 P CB 1.037 32.713 31.700 -0.041 0.000 0.978 134 Q N -0.239 119.586 119.800 0.041 0.000 2.235 134 Q HA 0.578 4.918 4.340 -0.000 0.000 0.256 134 Q C -0.575 175.419 176.000 -0.009 0.000 0.951 134 Q CA -0.626 55.177 55.803 0.001 0.000 0.890 134 Q CB 1.555 30.297 28.738 0.007 0.000 1.279 134 Q HN 0.442 nan 8.270 nan 0.000 0.444 135 C N 0.000 119.284 119.300 -0.027 0.000 2.653 135 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 135 C CA 0.000 59.009 59.018 -0.014 0.000 1.963 135 C CB 0.000 27.717 27.740 -0.038 0.000 2.134 135 C HN 0.000 nan 8.230 nan 0.000 0.568