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 1m4i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTQVHTARL VHTADLDSET RQDIRQMVTG AFAGDFTETD WEHTLGGMHA DATA SEQUENCE LIWHHGAIIA HAAVIQRRLI YRGNALRCGY VEGVAVRADW RGQRLVSALL DATA SEQUENCE DAVEQVMRGA YQLGALSSSA RARRLYASRG WLPWHGPTSV LAPTGPVRTP DATA SEQUENCE DDDGTVFVLP IDISLDTSAE LMCDWRAGDV W 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.139 0.000 1.302 2 H N 1.284 120.354 119.070 -0.000 0.000 2.548 2 H HA 0.350 4.907 4.556 0.001 0.000 0.366 2 H C 0.454 175.778 175.328 -0.007 0.000 1.433 2 H CA 0.409 56.455 56.048 -0.003 0.000 1.443 2 H CB 0.251 30.013 29.762 -0.000 0.000 1.594 2 H HN 0.877 nan 8.280 nan 0.000 0.608 3 T N -2.600 112.087 114.554 0.220 0.000 3.007 3 T HA -0.156 4.195 4.350 0.001 0.000 0.270 3 T C 0.634 175.399 174.700 0.109 0.000 1.107 3 T CA 0.821 62.984 62.100 0.105 0.000 1.118 3 T CB -0.271 68.639 68.868 0.070 0.000 0.889 3 T HN 0.648 nan 8.240 nan 0.000 0.506 4 Q N -0.925 119.053 119.800 0.296 0.000 2.465 4 Q HA -0.136 4.205 4.340 0.001 0.000 0.248 4 Q C 0.206 176.299 176.000 0.155 0.000 0.819 4 Q CA 0.620 56.540 55.803 0.196 0.000 1.219 4 Q CB -2.791 25.967 28.738 0.032 0.000 1.472 4 Q HN 0.629 nan 8.270 nan 0.000 0.630 5 V N 1.544 121.519 119.914 0.102 0.000 2.540 5 V HA -0.028 4.092 4.120 0.001 0.000 0.297 5 V C 1.382 177.491 176.094 0.024 0.000 1.024 5 V CA 1.606 63.889 62.300 -0.029 0.000 1.105 5 V CB -0.323 31.395 31.823 -0.175 0.000 0.938 5 V HN 0.710 nan 8.190 nan 0.000 0.482 6 H N 1.668 120.772 119.070 0.057 0.000 3.211 6 H HA -0.157 4.400 4.556 0.002 0.000 0.240 6 H C 0.638 175.994 175.328 0.046 0.000 1.148 6 H CA 0.557 56.620 56.048 0.025 0.000 1.160 6 H CB -1.414 28.339 29.762 -0.014 0.000 1.232 6 H HN 0.732 nan 8.280 nan 0.000 0.321 7 T N 1.008 115.677 114.554 0.192 0.000 2.851 7 T HA 0.471 4.822 4.350 0.001 0.000 0.298 7 T C 0.661 175.445 174.700 0.140 0.000 0.977 7 T CA 0.156 62.347 62.100 0.151 0.000 1.126 7 T CB 1.034 69.997 68.868 0.158 0.000 0.916 7 T HN 0.447 nan 8.240 nan 0.000 0.529 8 A N 4.803 127.685 122.820 0.104 0.000 2.462 8 A HA 0.418 4.738 4.320 0.001 0.000 0.243 8 A C 0.431 178.087 177.584 0.119 0.000 1.076 8 A CA -0.241 51.854 52.037 0.096 0.000 0.773 8 A CB 0.254 19.287 19.000 0.054 0.000 1.010 8 A HN 0.837 nan 8.150 nan 0.000 0.493 9 R N 1.537 122.132 120.500 0.157 0.000 2.460 9 R HA 0.517 4.858 4.340 0.001 0.000 0.303 9 R C -1.250 175.144 176.300 0.157 0.000 0.968 9 R CA -0.513 55.690 56.100 0.172 0.000 0.889 9 R CB 1.443 31.898 30.300 0.259 0.000 1.123 9 R HN 0.657 nan 8.270 nan 0.000 0.455 10 L N 3.300 124.602 121.223 0.133 0.000 2.264 10 L HA 0.452 4.793 4.340 0.001 0.000 0.289 10 L C -0.682 176.283 176.870 0.159 0.000 1.044 10 L CA -0.765 54.153 54.840 0.129 0.000 0.807 10 L CB 1.547 43.666 42.059 0.101 0.000 1.192 10 L HN 0.293 nan 8.230 nan 0.000 0.425 11 V N 2.550 122.581 119.914 0.196 0.000 2.525 11 V HA 0.257 4.377 4.120 0.001 0.000 0.299 11 V C -0.058 176.200 176.094 0.273 0.000 1.034 11 V CA -0.784 61.651 62.300 0.226 0.000 0.863 11 V CB 1.647 33.611 31.823 0.234 0.000 0.999 11 V HN 0.638 nan 8.190 nan 0.000 0.423 12 H N 2.589 121.764 119.070 0.175 0.000 2.790 12 H HA 0.065 4.622 4.556 0.001 0.000 0.358 12 H C 1.225 176.705 175.328 0.254 0.000 1.103 12 H CA 1.037 57.194 56.048 0.183 0.000 1.426 12 H CB 1.670 31.499 29.762 0.112 0.000 1.424 12 H HN 0.790 nan 8.280 nan 0.000 0.599 13 T N 3.724 118.175 114.554 -0.172 0.000 2.685 13 T HA -0.225 4.125 4.350 0.001 0.000 0.268 13 T C 1.964 176.782 174.700 0.196 0.000 1.034 13 T CA 1.819 63.984 62.100 0.109 0.000 1.149 13 T CB -0.361 68.522 68.868 0.024 0.000 0.860 13 T HN 0.699 nan 8.240 nan 0.000 0.449 14 A N 1.222 124.292 122.820 0.417 0.000 2.172 14 A HA -0.062 4.258 4.320 0.001 0.000 0.216 14 A C 1.635 179.341 177.584 0.203 0.000 1.154 14 A CA 1.110 53.321 52.037 0.289 0.000 0.701 14 A CB -0.172 18.995 19.000 0.279 0.000 0.789 14 A HN 0.363 nan 8.150 nan 0.000 0.465 15 D N -0.500 120.035 120.400 0.224 0.000 2.368 15 D HA 0.209 4.850 4.640 0.001 0.000 0.218 15 D C -0.122 176.262 176.300 0.139 0.000 1.112 15 D CA 0.053 54.148 54.000 0.158 0.000 0.834 15 D CB 0.195 41.092 40.800 0.162 0.000 0.953 15 D HN 0.355 nan 8.370 nan 0.000 0.505 16 L N 2.110 123.409 121.223 0.126 0.000 2.319 16 L HA 0.139 4.480 4.340 0.001 0.000 0.280 16 L C 0.531 177.459 176.870 0.097 0.000 1.099 16 L CA -0.781 54.120 54.840 0.101 0.000 0.828 16 L CB 0.667 42.750 42.059 0.040 0.000 1.150 16 L HN -0.052 nan 8.230 nan 0.000 0.442 17 D N 0.633 121.096 120.400 0.105 0.000 2.357 17 D HA 0.028 4.669 4.640 0.001 0.000 0.242 17 D C 1.157 177.503 176.300 0.078 0.000 1.153 17 D CA -0.199 53.853 54.000 0.087 0.000 0.918 17 D CB 0.840 41.691 40.800 0.086 0.000 1.181 17 D HN 0.534 nan 8.370 nan 0.000 0.435 18 S N 0.204 115.941 115.700 0.063 0.000 2.400 18 S HA -0.305 4.165 4.470 0.001 0.000 0.232 18 S C 1.714 176.338 174.600 0.041 0.000 1.025 18 S CA 1.196 59.427 58.200 0.051 0.000 0.993 18 S CB -0.545 62.679 63.200 0.041 0.000 0.808 18 S HN 0.647 nan 8.310 nan 0.000 0.478 19 E N 1.670 121.900 120.200 0.050 0.000 2.047 19 E HA -0.075 4.276 4.350 0.001 0.000 0.191 19 E C 2.035 178.666 176.600 0.051 0.000 0.987 19 E CA 1.940 58.368 56.400 0.047 0.000 0.799 19 E CB -0.890 28.849 29.700 0.066 0.000 0.752 19 E HN 0.577 nan 8.360 nan 0.000 0.449 20 T N 0.154 114.763 114.554 0.093 0.000 2.777 20 T HA -0.120 4.230 4.350 0.001 0.000 0.266 20 T C 1.869 176.571 174.700 0.004 0.000 1.040 20 T CA 1.323 63.473 62.100 0.083 0.000 1.141 20 T CB -0.291 68.687 68.868 0.183 0.000 0.868 20 T HN 0.158 nan 8.240 nan 0.000 0.444 21 R N 0.953 121.469 120.500 0.027 0.000 2.091 21 R HA -0.136 4.205 4.340 0.001 0.000 0.238 21 R C 2.493 178.765 176.300 -0.046 0.000 1.136 21 R CA 1.593 57.716 56.100 0.038 0.000 0.959 21 R CB -0.144 30.211 30.300 0.092 0.000 0.856 21 R HN 0.490 nan 8.270 nan 0.000 0.437 22 Q N -0.221 119.538 119.800 -0.070 0.000 2.119 22 Q HA -0.180 4.161 4.340 0.001 0.000 0.201 22 Q C 1.698 177.592 176.000 -0.177 0.000 0.972 22 Q CA 1.535 57.249 55.803 -0.148 0.000 0.847 22 Q CB -0.118 28.567 28.738 -0.089 0.000 0.903 22 Q HN 0.355 nan 8.270 nan 0.000 0.433 23 D N 0.846 121.174 120.400 -0.120 0.000 2.117 23 D HA -0.131 4.510 4.640 0.001 0.000 0.197 23 D C 1.676 177.862 176.300 -0.190 0.000 0.987 23 D CA 0.998 54.920 54.000 -0.131 0.000 0.829 23 D CB -0.069 40.675 40.800 -0.092 0.000 0.961 23 D HN 0.185 nan 8.370 nan 0.000 0.460 24 I N 0.048 120.501 120.570 -0.195 0.000 2.163 24 I HA -0.246 3.925 4.170 0.001 0.000 0.243 24 I C 2.728 178.649 176.117 -0.326 0.000 1.085 24 I CA 1.033 62.201 61.300 -0.220 0.000 1.347 24 I CB -0.306 37.617 38.000 -0.129 0.000 1.044 24 I HN 0.018 nan 8.210 nan 0.000 0.408 25 R N 1.024 121.190 120.500 -0.557 0.000 2.096 25 R HA -0.257 4.084 4.340 0.001 0.000 0.235 25 R C 2.363 178.346 176.300 -0.528 0.000 1.127 25 R CA 2.035 57.539 56.100 -0.993 0.000 0.968 25 R CB -0.081 29.280 30.300 -1.564 0.000 0.861 25 R HN 0.508 nan 8.270 nan 0.000 0.440 26 Q N -0.364 119.220 119.800 -0.360 0.000 2.137 26 Q HA -0.110 4.231 4.340 0.001 0.000 0.198 26 Q C 2.020 177.906 176.000 -0.189 0.000 0.960 26 Q CA 1.203 56.866 55.803 -0.232 0.000 0.847 26 Q CB -0.473 28.166 28.738 -0.166 0.000 0.915 26 Q HN 0.199 nan 8.270 nan 0.000 0.448 27 M N 0.775 120.261 119.600 -0.190 0.000 2.086 27 M HA -0.085 4.396 4.480 0.001 0.000 0.261 27 M C 1.893 178.095 176.300 -0.164 0.000 1.067 27 M CA 1.346 56.557 55.300 -0.148 0.000 1.116 27 M CB -0.276 32.241 32.600 -0.138 0.000 1.348 27 M HN 0.241 nan 8.290 nan 0.000 0.407 28 V N 0.252 120.025 119.914 -0.235 0.000 2.343 28 V HA -0.250 3.871 4.120 0.001 0.000 0.247 28 V C 2.346 178.219 176.094 -0.367 0.000 1.051 28 V CA 2.183 64.316 62.300 -0.279 0.000 1.036 28 V CB -1.248 30.339 31.823 -0.394 0.000 0.654 28 V HN 0.511 nan 8.190 nan 0.000 0.451 29 T N 0.379 114.697 114.554 -0.393 0.000 2.746 29 T HA -0.125 4.226 4.350 0.001 0.000 0.267 29 T C 1.858 176.545 174.700 -0.022 0.000 1.039 29 T CA 1.587 63.577 62.100 -0.183 0.000 1.142 29 T CB -0.588 68.253 68.868 -0.044 0.000 0.866 29 T HN 0.619 nan 8.240 nan 0.000 0.444 30 G N 0.693 109.457 108.800 -0.060 0.000 2.448 30 G HA2 0.087 4.048 3.960 0.001 0.000 0.218 30 G HA3 0.087 4.048 3.960 0.001 0.000 0.218 30 G C 1.695 176.579 174.900 -0.028 0.000 1.135 30 G CA 0.684 45.768 45.100 -0.026 0.000 0.784 30 G HN 0.572 nan 8.290 nan 0.000 0.543 31 A N 0.004 122.788 122.820 -0.060 0.000 2.066 31 A HA 0.289 4.610 4.320 0.001 0.000 0.218 31 A C 1.652 179.102 177.584 -0.223 0.000 1.157 31 A CA 0.479 52.431 52.037 -0.141 0.000 0.670 31 A CB -0.331 18.552 19.000 -0.194 0.000 0.804 31 A HN 0.301 nan 8.150 nan 0.000 0.453 32 F N -0.628 119.285 119.950 -0.062 0.000 2.732 32 F HA 0.432 4.960 4.527 0.002 0.000 0.303 32 F C 1.426 177.249 175.800 0.039 0.000 1.110 32 F CA 0.284 58.294 58.000 0.016 0.000 1.355 32 F CB -0.012 39.046 39.000 0.096 0.000 1.081 32 F HN 0.276 nan 8.300 nan 0.000 0.565 33 A N 0.511 123.401 122.820 0.116 0.000 2.415 33 A HA 0.033 4.354 4.320 0.001 0.000 0.292 33 A C 1.678 179.331 177.584 0.115 0.000 1.452 33 A CA 0.940 53.028 52.037 0.084 0.000 0.750 33 A CB -1.880 17.146 19.000 0.043 0.000 1.099 33 A HN 1.436 nan 8.150 nan 0.000 0.391 34 G N -0.855 108.024 108.800 0.132 0.000 2.179 34 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 34 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 34 G C 0.359 175.341 174.900 0.137 0.000 0.977 34 G CA 1.053 46.222 45.100 0.115 0.000 0.641 34 G HN 1.578 nan 8.290 nan 0.000 0.533 35 D N -0.999 119.527 120.400 0.210 0.000 2.462 35 D HA 0.381 5.022 4.640 0.001 0.000 0.221 35 D C -0.125 176.274 176.300 0.166 0.000 1.173 35 D CA -0.560 53.550 54.000 0.183 0.000 0.831 35 D CB -0.134 40.804 40.800 0.231 0.000 1.001 35 D HN 0.209 nan 8.370 nan 0.000 0.499 36 F N 1.462 121.406 119.950 -0.009 0.000 2.434 36 F HA 0.338 4.867 4.527 0.002 0.000 0.355 36 F C 0.301 176.062 175.800 -0.065 0.000 1.115 36 F CA -0.643 57.283 58.000 -0.122 0.000 1.010 36 F CB 0.787 39.702 39.000 -0.142 0.000 1.234 36 F HN -0.155 nan 8.300 nan 0.000 0.439 37 T N 0.717 115.043 114.554 -0.380 0.000 2.862 37 T HA 0.218 4.569 4.350 0.001 0.000 0.276 37 T C 1.158 175.696 174.700 -0.269 0.000 0.974 37 T CA -0.080 61.874 62.100 -0.242 0.000 0.966 37 T CB 1.200 69.937 68.868 -0.219 0.000 1.072 37 T HN 0.741 nan 8.240 nan 0.000 0.538 38 E N -0.125 119.997 120.200 -0.130 0.000 2.204 38 E HA -0.133 4.218 4.350 0.001 0.000 0.194 38 E C 1.574 178.087 176.600 -0.145 0.000 0.989 38 E CA 1.249 57.618 56.400 -0.052 0.000 0.824 38 E CB -0.790 28.901 29.700 -0.016 0.000 0.756 38 E HN 0.646 nan 8.360 nan 0.000 0.477 39 T N 1.243 115.625 114.554 -0.286 0.000 2.857 39 T HA -0.092 4.258 4.350 0.001 0.000 0.266 39 T C 1.221 175.422 174.700 -0.832 0.000 1.048 39 T CA 1.163 62.981 62.100 -0.470 0.000 1.139 39 T CB -0.186 68.437 68.868 -0.409 0.000 0.874 39 T HN 0.197 nan 8.240 nan 0.000 0.455 40 D N 0.414 120.351 120.400 -0.772 0.000 2.144 40 D HA -0.101 4.540 4.640 0.001 0.000 0.199 40 D C 1.716 177.610 176.300 -0.677 0.000 0.984 40 D CA 0.655 54.117 54.000 -0.896 0.000 0.834 40 D CB -0.251 39.715 40.800 -1.390 0.000 0.955 40 D HN 0.523 nan 8.370 nan 0.000 0.465 41 W N 2.136 123.048 121.300 -0.648 0.000 2.358 41 W HA -0.161 4.499 4.660 0.001 0.000 0.303 41 W C 1.926 178.407 176.519 -0.063 0.000 1.208 41 W CA 0.907 58.192 57.345 -0.099 0.000 1.274 41 W CB 0.076 29.554 29.460 0.030 0.000 1.138 41 W HN -0.067 nan 8.180 nan 0.000 0.515 42 E N 0.206 120.221 120.200 -0.309 0.000 2.118 42 E HA -0.268 4.083 4.350 0.001 0.000 0.195 42 E C 1.717 178.183 176.600 -0.224 0.000 0.992 42 E CA 1.609 57.827 56.400 -0.304 0.000 0.804 42 E CB -0.847 28.743 29.700 -0.185 0.000 0.741 42 E HN 0.567 nan 8.360 nan 0.000 0.458 43 H N -0.852 118.061 119.070 -0.262 0.000 2.521 43 H HA -0.049 4.507 4.556 0.001 0.000 0.286 43 H C 1.943 177.156 175.328 -0.191 0.000 1.034 43 H CA 1.280 57.202 56.048 -0.210 0.000 1.278 43 H CB 0.186 29.842 29.762 -0.176 0.000 1.386 43 H HN 0.244 nan 8.280 nan 0.000 0.567 44 T N -1.050 113.409 114.554 -0.158 0.000 3.100 44 T HA 0.115 4.466 4.350 0.001 0.000 0.253 44 T C 0.619 175.157 174.700 -0.270 0.000 1.118 44 T CA -0.091 61.909 62.100 -0.166 0.000 1.058 44 T CB -0.132 68.634 68.868 -0.170 0.000 0.953 44 T HN 0.065 nan 8.240 nan 0.000 0.515 45 L N 0.645 121.680 121.223 -0.312 0.000 2.343 45 L HA 0.660 5.001 4.340 0.001 0.000 0.275 45 L C 1.498 178.270 176.870 -0.164 0.000 1.056 45 L CA -0.016 54.685 54.840 -0.233 0.000 0.804 45 L CB 1.245 43.154 42.059 -0.249 0.000 1.203 45 L HN 0.397 nan 8.230 nan 0.000 0.440 46 G N 1.254 109.961 108.800 -0.154 0.000 2.231 46 G HA2 -0.130 3.831 3.960 0.001 0.000 0.206 46 G HA3 -0.130 3.831 3.960 0.001 0.000 0.206 46 G C 0.188 174.980 174.900 -0.180 0.000 0.996 46 G CA -0.242 44.793 45.100 -0.109 0.000 0.645 46 G HN 1.043 nan 8.290 nan 0.000 0.498 47 G N -0.652 107.941 108.800 -0.345 0.000 3.264 47 G HA2 0.640 4.600 3.960 0.001 0.000 0.168 47 G HA3 0.640 4.600 3.960 0.001 0.000 0.168 47 G C -0.332 174.320 174.900 -0.412 0.000 1.145 47 G CA -0.558 44.377 45.100 -0.275 0.000 0.855 47 G HN 0.199 nan 8.290 nan 0.000 0.629 48 M N 1.946 121.435 119.600 -0.186 0.000 2.180 48 M HA 0.367 4.848 4.480 0.001 0.000 0.350 48 M C -0.873 175.299 176.300 -0.212 0.000 1.125 48 M CA -0.589 54.652 55.300 -0.097 0.000 1.031 48 M CB 0.833 33.466 32.600 0.055 0.000 1.623 48 M HN 0.399 nan 8.290 nan 0.000 0.451 49 H N 1.811 120.875 119.070 -0.010 0.000 2.604 49 H HA 0.496 5.053 4.556 0.001 0.000 0.306 49 H C -0.220 175.089 175.328 -0.031 0.000 1.075 49 H CA -0.400 55.632 56.048 -0.027 0.000 1.357 49 H CB 0.993 30.819 29.762 0.107 0.000 1.426 49 H HN 0.749 nan 8.280 nan 0.000 0.470 50 A N 5.792 128.591 122.820 -0.036 0.000 2.302 50 A HA 0.459 4.779 4.320 0.001 0.000 0.295 50 A C -0.084 177.487 177.584 -0.022 0.000 1.235 50 A CA -0.508 51.523 52.037 -0.009 0.000 0.876 50 A CB 0.009 18.986 19.000 -0.038 0.000 1.133 50 A HN 0.627 nan 8.150 nan 0.000 0.533 51 L N 3.286 124.530 121.223 0.035 0.000 2.365 51 L HA 0.592 4.932 4.340 0.001 0.000 0.273 51 L C -0.653 176.176 176.870 -0.069 0.000 1.000 51 L CA -0.411 54.395 54.840 -0.057 0.000 0.819 51 L CB 1.968 43.963 42.059 -0.107 0.000 1.284 51 L HN 0.564 nan 8.230 nan 0.000 0.418 52 I N 1.067 121.529 120.570 -0.180 0.000 2.436 52 I HA 0.305 4.476 4.170 0.001 0.000 0.289 52 I C -1.159 174.827 176.117 -0.218 0.000 1.010 52 I CA -0.320 60.919 61.300 -0.102 0.000 1.098 52 I CB 1.692 39.602 38.000 -0.150 0.000 1.266 52 I HN 0.482 nan 8.210 nan 0.000 0.434 53 W N 4.531 125.818 121.300 -0.022 0.000 2.496 53 W HA 0.485 5.146 4.660 0.002 0.000 0.327 53 W C -0.150 176.367 176.519 -0.004 0.000 1.086 53 W CA -0.284 57.051 57.345 -0.016 0.000 1.222 53 W CB 0.976 30.441 29.460 0.009 0.000 1.304 53 W HN 0.403 nan 8.180 nan 0.000 0.547 54 H N 1.306 120.436 119.070 0.099 0.000 3.017 54 H HA 0.219 4.776 4.556 0.001 0.000 0.340 54 H C -0.287 175.103 175.328 0.104 0.000 1.014 54 H CA -0.530 55.497 56.048 -0.034 0.000 1.341 54 H CB 0.354 29.867 29.762 -0.414 0.000 1.739 54 H HN 0.504 nan 8.280 nan 0.000 0.506 55 H N 3.405 122.396 119.070 -0.132 0.000 2.741 55 H HA -0.175 4.382 4.556 0.001 0.000 0.305 55 H C 1.468 176.868 175.328 0.120 0.000 1.169 55 H CA 1.714 57.767 56.048 0.009 0.000 1.144 55 H CB -1.563 28.258 29.762 0.098 0.000 1.397 55 H HN 1.140 nan 8.280 nan 0.000 0.409 56 G N -2.234 106.746 108.800 0.300 0.000 2.148 56 G HA2 -0.033 3.928 3.960 0.001 0.000 0.254 56 G HA3 -0.033 3.928 3.960 0.001 0.000 0.254 56 G C 0.376 175.560 174.900 0.473 0.000 0.981 56 G CA 0.607 45.916 45.100 0.349 0.000 0.670 56 G HN 1.326 nan 8.290 nan 0.000 0.528 57 A N -0.052 122.988 122.820 0.365 0.000 2.380 57 A HA 0.800 5.120 4.320 0.001 0.000 0.315 57 A C 0.065 177.606 177.584 -0.072 0.000 1.101 57 A CA -0.801 51.326 52.037 0.150 0.000 0.771 57 A CB 1.060 20.134 19.000 0.125 0.000 1.287 57 A HN 0.508 nan 8.150 nan 0.000 0.436 58 I N 3.105 123.495 120.570 -0.301 0.000 2.379 58 I HA 0.101 4.271 4.170 0.001 0.000 0.290 58 I C 1.007 176.971 176.117 -0.255 0.000 1.063 58 I CA 0.221 61.247 61.300 -0.456 0.000 1.351 58 I CB 0.429 38.141 38.000 -0.479 0.000 1.410 58 I HN 0.736 nan 8.210 nan 0.000 0.505 59 I N 2.816 123.216 120.570 -0.284 0.000 3.968 59 I HA 0.562 4.733 4.170 0.001 0.000 0.328 59 I C 0.619 176.607 176.117 -0.214 0.000 1.290 59 I CA -0.010 61.129 61.300 -0.268 0.000 1.163 59 I CB 0.437 38.086 38.000 -0.585 0.000 1.024 59 I HN 0.468 nan 8.210 nan 0.000 0.413 60 A N 0.712 123.414 122.820 -0.196 0.000 2.589 60 A HA 0.695 5.016 4.320 0.001 0.000 0.296 60 A C -1.598 175.966 177.584 -0.033 0.000 1.062 60 A CA -0.395 51.577 52.037 -0.108 0.000 0.686 60 A CB 1.159 20.079 19.000 -0.133 0.000 1.282 60 A HN 0.419 nan 8.150 nan 0.000 0.404 61 H N 0.664 119.689 119.070 -0.075 0.000 3.038 61 H HA 0.757 5.314 4.556 0.001 0.000 0.362 61 H C -1.560 173.787 175.328 0.032 0.000 1.167 61 H CA 0.133 56.171 56.048 -0.016 0.000 1.197 61 H CB 2.015 31.786 29.762 0.015 0.000 1.840 61 H HN 1.494 nan 8.280 nan 0.000 0.540 62 A N 2.875 125.294 122.820 -0.668 0.000 2.488 62 A HA 0.695 5.016 4.320 0.001 0.000 0.295 62 A C -1.371 175.847 177.584 -0.609 0.000 1.045 62 A CA -0.035 51.708 52.037 -0.490 0.000 0.703 62 A CB 1.321 20.222 19.000 -0.164 0.000 1.271 62 A HN 0.815 nan 8.150 nan 0.000 0.400 63 A N 1.323 123.902 122.820 -0.402 0.000 2.324 63 A HA 0.726 5.047 4.320 0.001 0.000 0.330 63 A C -0.647 176.828 177.584 -0.182 0.000 1.165 63 A CA -0.484 51.370 52.037 -0.306 0.000 0.813 63 A CB 1.051 19.906 19.000 -0.241 0.000 1.197 63 A HN 1.343 nan 8.150 nan 0.000 0.484 64 V N 3.741 123.556 119.914 -0.166 0.000 2.334 64 V HA 0.412 4.533 4.120 0.001 0.000 0.281 64 V C -0.379 175.655 176.094 -0.101 0.000 1.016 64 V CA -0.232 62.014 62.300 -0.090 0.000 0.832 64 V CB 0.505 32.332 31.823 0.006 0.000 0.999 64 V HN 0.796 nan 8.190 nan 0.000 0.439 65 I N 2.174 122.682 120.570 -0.104 0.000 2.648 65 I HA 0.662 4.832 4.170 0.001 0.000 0.304 65 I C -0.263 175.773 176.117 -0.136 0.000 1.009 65 I CA -0.779 60.462 61.300 -0.098 0.000 1.114 65 I CB 1.513 39.455 38.000 -0.098 0.000 1.293 65 I HN 0.648 nan 8.210 nan 0.000 0.449 66 Q N 4.775 124.526 119.800 -0.081 0.000 2.243 66 Q HA 0.626 4.967 4.340 0.001 0.000 0.252 66 Q C -0.683 175.250 176.000 -0.111 0.000 0.909 66 Q CA -0.638 55.096 55.803 -0.114 0.000 0.922 66 Q CB 1.004 29.807 28.738 0.107 0.000 1.215 66 Q HN 0.919 nan 8.270 nan 0.000 0.427 67 R N 1.766 122.177 120.500 -0.147 0.000 2.844 67 R HA 0.613 4.954 4.340 0.001 0.000 0.264 67 R C -1.170 175.056 176.300 -0.124 0.000 1.077 67 R CA -1.149 54.857 56.100 -0.155 0.000 0.953 67 R CB 1.073 31.217 30.300 -0.261 0.000 1.272 67 R HN 0.397 nan 8.270 nan 0.000 0.447 68 R N 0.789 121.208 120.500 -0.135 0.000 2.562 68 R HA 0.526 4.867 4.340 0.001 0.000 0.298 68 R C -0.820 175.396 176.300 -0.140 0.000 0.961 68 R CA -0.829 55.215 56.100 -0.094 0.000 0.881 68 R CB 1.524 31.787 30.300 -0.062 0.000 1.159 68 R HN 0.530 nan 8.270 nan 0.000 0.450 69 L N 4.211 125.379 121.223 -0.092 0.000 2.341 69 L HA 0.566 4.906 4.340 0.001 0.000 0.278 69 L C 0.029 176.887 176.870 -0.021 0.000 1.005 69 L CA -0.785 53.996 54.840 -0.098 0.000 0.818 69 L CB 1.816 43.837 42.059 -0.063 0.000 1.259 69 L HN 0.408 nan 8.230 nan 0.000 0.418 70 I N 3.323 123.887 120.570 -0.011 0.000 2.315 70 I HA 0.222 4.393 4.170 0.001 0.000 0.291 70 I C -0.983 175.201 176.117 0.112 0.000 1.006 70 I CA -0.378 60.947 61.300 0.042 0.000 1.265 70 I CB 0.849 38.853 38.000 0.007 0.000 1.387 70 I HN 0.444 nan 8.210 nan 0.000 0.475 71 Y N 6.359 126.665 120.300 0.010 0.000 2.329 71 Y HA 0.418 4.969 4.550 0.001 0.000 0.328 71 Y C 0.380 176.320 175.900 0.067 0.000 0.992 71 Y CA -1.196 56.937 58.100 0.054 0.000 1.151 71 Y CB 0.799 39.298 38.460 0.066 0.000 1.150 71 Y HN 0.549 nan 8.280 nan 0.000 0.450 72 R N 4.422 124.671 120.500 -0.419 0.000 3.405 72 R HA -0.236 4.105 4.340 0.001 0.000 0.258 72 R C 0.985 177.213 176.300 -0.120 0.000 1.030 72 R CA 1.116 57.018 56.100 -0.329 0.000 0.691 72 R CB -1.887 28.115 30.300 -0.497 0.000 1.093 72 R HN 1.479 nan 8.270 nan 0.000 0.448 73 G N -0.581 108.185 108.800 -0.057 0.000 2.184 73 G HA2 -0.363 3.598 3.960 0.001 0.000 0.264 73 G HA3 -0.363 3.598 3.960 0.001 0.000 0.264 73 G C -0.165 174.743 174.900 0.013 0.000 0.975 73 G CA 0.312 45.401 45.100 -0.017 0.000 0.642 73 G HN 0.500 nan 8.290 nan 0.000 0.536 74 N N 0.690 119.418 118.700 0.047 0.000 2.408 74 N HA 0.650 5.391 4.740 0.001 0.000 0.280 74 N C 0.071 175.629 175.510 0.080 0.000 1.002 74 N CA 0.272 53.369 53.050 0.078 0.000 0.907 74 N CB 1.325 39.895 38.487 0.139 0.000 1.161 74 N HN 0.711 nan 8.380 nan 0.000 0.488 75 A N 5.269 128.119 122.820 0.049 0.000 2.527 75 A HA 0.361 4.682 4.320 0.001 0.000 0.313 75 A C 0.311 177.918 177.584 0.039 0.000 1.410 75 A CA -0.484 51.572 52.037 0.031 0.000 1.060 75 A CB -0.527 18.479 19.000 0.010 0.000 1.137 75 A HN 0.706 nan 8.150 nan 0.000 0.542 76 L N 1.951 123.202 121.223 0.047 0.000 2.397 76 L HA 0.302 4.643 4.340 0.001 0.000 0.271 76 L C 1.154 178.046 176.870 0.037 0.000 1.148 76 L CA -0.326 54.542 54.840 0.046 0.000 0.825 76 L CB 0.625 42.706 42.059 0.037 0.000 1.117 76 L HN 0.703 nan 8.230 nan 0.000 0.456 77 R N 2.203 122.744 120.500 0.068 0.000 2.242 77 R HA 0.226 4.566 4.340 0.001 0.000 0.334 77 R C -0.945 175.431 176.300 0.127 0.000 1.071 77 R CA -0.252 55.918 56.100 0.118 0.000 0.922 77 R CB 0.512 30.912 30.300 0.167 0.000 1.023 77 R HN 0.672 nan 8.270 nan 0.000 0.458 78 C N 3.928 123.219 119.300 -0.014 0.000 2.379 78 C HA 0.683 5.144 4.460 0.001 0.000 0.323 78 C C 0.568 175.221 174.990 -0.561 0.000 1.262 78 C CA -0.425 58.507 59.018 -0.144 0.000 1.581 78 C CB 0.634 28.340 27.740 -0.056 0.000 2.221 78 C HN 0.964 nan 8.230 nan 0.000 0.497 79 G N 4.589 112.913 108.800 -0.793 0.000 2.327 79 G HA2 0.448 4.409 3.960 0.001 0.000 0.302 79 G HA3 0.448 4.409 3.960 0.001 0.000 0.302 79 G C -1.293 173.467 174.900 -0.234 0.000 1.113 79 G CA -0.017 44.530 45.100 -0.921 0.000 0.921 79 G HN 0.812 nan 8.290 nan 0.000 0.425 80 Y N 3.147 123.288 120.300 -0.265 0.000 2.330 80 Y HA 0.457 5.008 4.550 0.002 0.000 0.336 80 Y C -0.033 175.819 175.900 -0.080 0.000 1.036 80 Y CA -0.648 57.380 58.100 -0.119 0.000 1.125 80 Y CB 1.871 40.243 38.460 -0.146 0.000 1.194 80 Y HN 0.355 nan 8.280 nan 0.000 0.469 81 V N 6.484 126.127 119.914 -0.452 0.000 2.406 81 V HA 0.330 4.451 4.120 0.001 0.000 0.272 81 V C -0.322 175.660 176.094 -0.186 0.000 1.043 81 V CA -0.560 61.591 62.300 -0.247 0.000 0.915 81 V CB 0.862 32.535 31.823 -0.250 0.000 0.988 81 V HN 0.650 nan 8.190 nan 0.000 0.466 82 E N 2.650 122.833 120.200 -0.029 0.000 2.256 82 E HA 0.545 4.896 4.350 0.001 0.000 0.267 82 E C 0.798 177.529 176.600 0.218 0.000 0.892 82 E CA -0.052 56.411 56.400 0.104 0.000 0.775 82 E CB 1.951 31.730 29.700 0.131 0.000 1.207 82 E HN 0.888 nan 8.360 nan 0.000 0.420 83 G N 1.156 110.155 108.800 0.331 0.000 2.221 83 G HA2 -0.260 3.700 3.960 0.001 0.000 0.265 83 G HA3 -0.260 3.700 3.960 0.001 0.000 0.265 83 G C 0.240 175.435 174.900 0.491 0.000 1.041 83 G CA 0.320 45.703 45.100 0.471 0.000 0.807 83 G HN 0.286 nan 8.290 nan 0.000 0.502 84 V N 0.234 120.364 119.914 0.360 0.000 2.450 84 V HA 0.497 4.618 4.120 0.001 0.000 0.281 84 V C 0.789 176.991 176.094 0.180 0.000 1.019 84 V CA 0.940 63.366 62.300 0.209 0.000 1.062 84 V CB 0.673 32.574 31.823 0.130 0.000 0.979 84 V HN 1.616 nan 8.190 nan 0.000 0.477 85 A N 5.011 127.891 122.820 0.100 0.000 2.540 85 A HA 0.766 5.086 4.320 0.001 0.000 0.297 85 A C -1.277 176.281 177.584 -0.043 0.000 1.056 85 A CA -0.476 51.544 52.037 -0.030 0.000 0.700 85 A CB 1.927 20.932 19.000 0.008 0.000 1.280 85 A HN 0.524 nan 8.150 nan 0.000 0.398 86 V N 2.537 122.396 119.914 -0.091 0.000 2.448 86 V HA 0.466 4.587 4.120 0.001 0.000 0.295 86 V C 0.653 176.714 176.094 -0.055 0.000 1.025 86 V CA -0.691 61.569 62.300 -0.067 0.000 0.859 86 V CB 1.621 33.408 31.823 -0.061 0.000 0.988 86 V HN 0.987 nan 8.190 nan 0.000 0.431 87 R N 2.815 123.302 120.500 -0.021 0.000 2.640 87 R HA 0.170 4.511 4.340 0.001 0.000 0.270 87 R C 1.428 177.745 176.300 0.028 0.000 1.024 87 R CA 0.653 56.758 56.100 0.007 0.000 1.085 87 R CB 0.801 31.133 30.300 0.055 0.000 0.963 87 R HN 0.912 nan 8.270 nan 0.000 0.426 88 A N 3.489 126.298 122.820 -0.018 0.000 1.978 88 A HA -0.211 4.110 4.320 0.001 0.000 0.220 88 A C 1.397 178.947 177.584 -0.057 0.000 1.170 88 A CA 1.838 53.848 52.037 -0.045 0.000 0.636 88 A CB -0.422 18.543 19.000 -0.060 0.000 0.810 88 A HN 0.951 nan 8.150 nan 0.000 0.448 89 D N -2.200 118.164 120.400 -0.060 0.000 2.350 89 D HA -0.165 4.476 4.640 0.001 0.000 0.216 89 D C 0.965 177.042 176.300 -0.373 0.000 0.968 89 D CA 0.583 54.465 54.000 -0.197 0.000 0.894 89 D CB -0.488 40.183 40.800 -0.215 0.000 0.909 89 D HN 0.726 nan 8.370 nan 0.000 0.520 90 W N 0.832 122.057 121.300 -0.125 0.000 2.991 90 W HA 0.302 4.963 4.660 0.001 0.000 0.391 90 W C 0.589 177.026 176.519 -0.138 0.000 1.054 90 W CA -0.769 56.484 57.345 -0.152 0.000 1.856 90 W CB 0.537 29.878 29.460 -0.198 0.000 1.132 90 W HN -0.334 nan 8.180 nan 0.000 0.601 91 R N 0.049 120.557 120.500 0.013 0.000 2.615 91 R HA 0.424 4.764 4.340 0.001 0.000 0.270 91 R C 1.275 177.551 176.300 -0.041 0.000 1.081 91 R CA 0.804 56.891 56.100 -0.023 0.000 1.154 91 R CB 0.413 30.678 30.300 -0.058 0.000 1.063 91 R HN 0.162 nan 8.270 nan 0.000 0.519 92 G N 0.707 109.481 108.800 -0.044 0.000 2.143 92 G HA2 -0.294 3.667 3.960 0.001 0.000 0.248 92 G HA3 -0.294 3.667 3.960 0.001 0.000 0.248 92 G C 0.328 175.213 174.900 -0.026 0.000 0.991 92 G CA 0.231 45.303 45.100 -0.046 0.000 0.689 92 G HN 0.642 nan 8.290 nan 0.000 0.522 93 Q N -1.006 118.795 119.800 0.001 0.000 2.139 93 Q HA 0.366 4.707 4.340 0.001 0.000 0.219 93 Q C 1.255 177.269 176.000 0.024 0.000 0.805 93 Q CA -0.286 55.536 55.803 0.032 0.000 1.024 93 Q CB 0.634 29.433 28.738 0.102 0.000 1.163 93 Q HN 0.549 nan 8.270 nan 0.000 0.485 94 R N -0.214 120.281 120.500 -0.009 0.000 3.878 94 R HA -0.208 4.133 4.340 0.001 0.000 0.330 94 R C 0.815 177.101 176.300 -0.023 0.000 1.186 94 R CA 0.385 56.471 56.100 -0.023 0.000 0.885 94 R CB -2.302 27.990 30.300 -0.012 0.000 1.377 94 R HN 0.300 nan 8.270 nan 0.000 0.523 95 L N -0.379 120.827 121.223 -0.028 0.000 2.131 95 L HA -0.141 4.200 4.340 0.001 0.000 0.210 95 L C 2.461 179.295 176.870 -0.060 0.000 1.092 95 L CA 1.515 56.322 54.840 -0.054 0.000 0.759 95 L CB -0.358 41.639 42.059 -0.103 0.000 0.903 95 L HN 0.234 nan 8.230 nan 0.000 0.435 96 V N -1.139 118.732 119.914 -0.073 0.000 2.594 96 V HA -0.300 3.821 4.120 0.001 0.000 0.253 96 V C 2.653 178.706 176.094 -0.067 0.000 1.069 96 V CA 2.111 64.359 62.300 -0.087 0.000 1.082 96 V CB 0.192 31.932 31.823 -0.139 0.000 0.680 96 V HN 0.536 nan 8.190 nan 0.000 0.469 97 S N -0.394 115.274 115.700 -0.053 0.000 2.383 97 S HA -0.101 4.370 4.470 0.001 0.000 0.227 97 S C 2.105 176.711 174.600 0.010 0.000 1.026 97 S CA 1.572 59.760 58.200 -0.021 0.000 0.981 97 S CB -0.350 62.841 63.200 -0.015 0.000 0.818 97 S HN 0.818 nan 8.310 nan 0.000 0.472 98 A N 1.328 124.153 122.820 0.007 0.000 1.930 98 A HA 0.137 4.458 4.320 0.001 0.000 0.217 98 A C 2.186 179.784 177.584 0.023 0.000 1.175 98 A CA 1.140 53.193 52.037 0.026 0.000 0.627 98 A CB -0.687 18.330 19.000 0.028 0.000 0.815 98 A HN 0.568 nan 8.150 nan 0.000 0.443 99 L N -0.658 120.564 121.223 -0.001 0.000 2.017 99 L HA -0.172 4.169 4.340 0.001 0.000 0.208 99 L C 2.482 179.371 176.870 0.031 0.000 1.073 99 L CA 1.133 55.972 54.840 -0.003 0.000 0.745 99 L CB -0.521 41.519 42.059 -0.032 0.000 0.894 99 L HN 0.365 nan 8.230 nan 0.000 0.432 100 L N -0.691 120.559 121.223 0.045 0.000 2.201 100 L HA -0.193 4.148 4.340 0.001 0.000 0.212 100 L C 2.146 179.096 176.870 0.134 0.000 1.105 100 L CA 0.681 55.588 54.840 0.111 0.000 0.775 100 L CB -0.603 41.528 42.059 0.120 0.000 0.913 100 L HN 0.271 nan 8.230 nan 0.000 0.440 101 D N 0.475 120.931 120.400 0.094 0.000 2.123 101 D HA -0.178 4.463 4.640 0.001 0.000 0.196 101 D C 2.224 178.577 176.300 0.089 0.000 0.992 101 D CA 1.619 55.674 54.000 0.091 0.000 0.833 101 D CB 0.040 40.883 40.800 0.072 0.000 0.954 101 D HN 0.331 nan 8.370 nan 0.000 0.455 102 A N 0.497 123.364 122.820 0.079 0.000 1.872 102 A HA -0.089 4.232 4.320 0.001 0.000 0.214 102 A C 2.556 180.192 177.584 0.087 0.000 1.187 102 A CA 1.000 53.082 52.037 0.075 0.000 0.614 102 A CB -0.745 18.292 19.000 0.062 0.000 0.826 102 A HN 0.120 nan 8.150 nan 0.000 0.442 103 V N 0.398 120.370 119.914 0.098 0.000 2.282 103 V HA -0.326 3.795 4.120 0.001 0.000 0.249 103 V C 2.423 178.618 176.094 0.169 0.000 1.057 103 V CA 2.529 64.907 62.300 0.130 0.000 1.032 103 V CB -0.919 30.996 31.823 0.154 0.000 0.645 103 V HN 0.668 nan 8.190 nan 0.000 0.447 104 E N -0.557 119.755 120.200 0.186 0.000 2.150 104 E HA -0.260 4.091 4.350 0.001 0.000 0.193 104 E C 2.269 178.917 176.600 0.080 0.000 0.985 104 E CA 1.069 57.552 56.400 0.139 0.000 0.814 104 E CB -0.147 29.641 29.700 0.146 0.000 0.752 104 E HN 0.667 nan 8.360 nan 0.000 0.466 105 Q N 0.854 120.701 119.800 0.079 0.000 2.084 105 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 105 Q C 2.183 178.217 176.000 0.056 0.000 0.978 105 Q CA 1.254 57.090 55.803 0.056 0.000 0.844 105 Q CB 0.150 28.922 28.738 0.056 0.000 0.898 105 Q HN 0.159 nan 8.270 nan 0.000 0.426 106 V N 0.968 120.933 119.914 0.085 0.000 2.343 106 V HA -0.285 3.836 4.120 0.001 0.000 0.247 106 V C 2.448 178.623 176.094 0.135 0.000 1.051 106 V CA 1.509 63.870 62.300 0.102 0.000 1.036 106 V CB -0.462 31.453 31.823 0.153 0.000 0.654 106 V HN 0.459 nan 8.190 nan 0.000 0.451 107 M N -0.392 119.310 119.600 0.169 0.000 2.086 107 M HA -0.135 4.346 4.480 0.001 0.000 0.261 107 M C 2.282 178.626 176.300 0.072 0.000 1.067 107 M CA 1.705 57.120 55.300 0.192 0.000 1.116 107 M CB -1.375 31.270 32.600 0.075 0.000 1.348 107 M HN 0.266 nan 8.290 nan 0.000 0.407 108 R N -0.311 120.202 120.500 0.022 0.000 2.120 108 R HA -0.072 4.269 4.340 0.001 0.000 0.234 108 R C 2.250 178.535 176.300 -0.025 0.000 1.123 108 R CA 1.319 57.414 56.100 -0.008 0.000 0.975 108 R CB -0.622 29.673 30.300 -0.008 0.000 0.866 108 R HN 0.525 nan 8.270 nan 0.000 0.446 109 G N -0.812 107.968 108.800 -0.034 0.000 2.777 109 G HA2 0.079 4.040 3.960 0.001 0.000 0.211 109 G HA3 0.079 4.040 3.960 0.001 0.000 0.211 109 G C 0.951 175.766 174.900 -0.142 0.000 1.149 109 G CA 0.542 45.603 45.100 -0.066 0.000 0.785 109 G HN 0.370 nan 8.290 nan 0.000 0.536 110 A N -1.499 121.174 122.820 -0.245 0.000 2.530 110 A HA 0.652 4.973 4.320 0.001 0.000 0.214 110 A C -0.194 176.955 177.584 -0.724 0.000 1.352 110 A CA -0.102 51.615 52.037 -0.532 0.000 1.035 110 A CB 0.664 19.191 19.000 -0.789 0.000 1.296 110 A HN 0.129 nan 8.150 nan 0.000 0.563 111 Y N -0.855 119.442 120.300 -0.004 0.000 2.634 111 Y HA 0.459 5.010 4.550 0.002 0.000 0.340 111 Y C 1.187 177.077 175.900 -0.017 0.000 1.058 111 Y CA -0.794 57.303 58.100 -0.005 0.000 1.081 111 Y CB 1.116 39.577 38.460 0.001 0.000 1.295 111 Y HN 0.062 nan 8.280 nan 0.000 0.487 112 Q N 0.725 120.630 119.800 0.175 0.000 2.269 112 Q HA 0.187 4.528 4.340 0.001 0.000 0.201 112 Q C -0.627 175.399 176.000 0.043 0.000 0.946 112 Q CA 0.666 56.513 55.803 0.074 0.000 0.877 112 Q CB 0.643 29.415 28.738 0.057 0.000 0.963 112 Q HN 0.556 nan 8.270 nan 0.000 0.472 113 L N -4.809 116.450 121.223 0.060 0.000 2.582 113 L HA 0.781 5.122 4.340 0.001 0.000 0.257 113 L C -0.681 176.185 176.870 -0.007 0.000 0.974 113 L CA -1.318 53.517 54.840 -0.008 0.000 0.851 113 L CB 1.347 43.392 42.059 -0.024 0.000 1.424 113 L HN -0.137 nan 8.230 nan 0.000 0.412 114 G N 0.475 109.221 108.800 -0.091 0.000 2.451 114 G HA2 0.825 4.786 3.960 0.001 0.000 0.303 114 G HA3 0.825 4.786 3.960 0.001 0.000 0.303 114 G C -0.869 174.101 174.900 0.117 0.000 1.166 114 G CA -0.089 44.997 45.100 -0.024 0.000 0.884 114 G HN 1.203 nan 8.290 nan 0.000 0.514 115 A N 0.028 122.984 122.820 0.226 0.000 2.606 115 A HA 0.864 5.185 4.320 0.001 0.000 0.293 115 A C -1.153 176.287 177.584 -0.239 0.000 1.082 115 A CA -0.528 51.649 52.037 0.233 0.000 0.685 115 A CB 1.673 20.866 19.000 0.322 0.000 1.284 115 A HN 2.011 nan 8.150 nan 0.000 0.408 116 L N -1.901 119.153 121.223 -0.281 0.000 2.869 116 L HA 0.845 5.186 4.340 0.001 0.000 0.265 116 L C -0.422 176.318 176.870 -0.216 0.000 1.011 116 L CA -0.449 54.023 54.840 -0.614 0.000 0.913 116 L CB 1.448 43.089 42.059 -0.697 0.000 1.490 116 L HN 0.755 nan 8.230 nan 0.000 0.410 117 S N 0.595 116.224 115.700 -0.118 0.000 2.422 117 S HA 0.718 5.188 4.470 0.001 0.000 0.298 117 S C -0.388 174.211 174.600 -0.002 0.000 1.118 117 S CA -0.129 58.096 58.200 0.042 0.000 1.083 117 S CB 0.592 63.896 63.200 0.174 0.000 0.971 117 S HN 0.959 nan 8.310 nan 0.000 0.478 118 S N 3.695 119.420 115.700 0.042 0.000 2.565 118 S HA 0.644 5.115 4.470 0.001 0.000 0.290 118 S C 0.166 174.835 174.600 0.115 0.000 1.150 118 S CA -0.714 57.519 58.200 0.055 0.000 1.058 118 S CB 0.906 64.087 63.200 -0.032 0.000 1.032 118 S HN 0.922 nan 8.310 nan 0.000 0.510 119 S N 3.205 118.969 115.700 0.106 0.000 2.624 119 S HA 0.541 5.012 4.470 0.001 0.000 0.263 119 S C 1.399 176.042 174.600 0.072 0.000 1.287 119 S CA -0.263 57.989 58.200 0.088 0.000 0.990 119 S CB 0.793 64.032 63.200 0.066 0.000 0.950 119 S HN 1.028 nan 8.310 nan 0.000 0.561 120 A N 1.035 123.893 122.820 0.064 0.000 1.969 120 A HA -0.042 4.279 4.320 0.001 0.000 0.218 120 A C 2.305 179.904 177.584 0.025 0.000 1.169 120 A CA 0.999 53.073 52.037 0.062 0.000 0.635 120 A CB -0.640 18.393 19.000 0.054 0.000 0.810 120 A HN 0.881 nan 8.150 nan 0.000 0.445 121 R N -0.509 119.991 120.500 -0.000 0.000 2.092 121 R HA -0.022 4.319 4.340 0.001 0.000 0.231 121 R C 2.042 178.292 176.300 -0.082 0.000 1.119 121 R CA 1.180 57.259 56.100 -0.036 0.000 0.970 121 R CB -0.321 29.951 30.300 -0.046 0.000 0.864 121 R HN 0.463 nan 8.270 nan 0.000 0.440 122 A N 0.731 123.491 122.820 -0.100 0.000 2.251 122 A HA 0.048 4.369 4.320 0.001 0.000 0.209 122 A C 1.657 179.073 177.584 -0.280 0.000 1.187 122 A CA 0.016 51.915 52.037 -0.230 0.000 0.823 122 A CB -0.076 18.785 19.000 -0.232 0.000 0.846 122 A HN 0.165 nan 8.150 nan 0.000 0.486 123 R N -0.208 120.209 120.500 -0.138 0.000 2.091 123 R HA -0.161 4.180 4.340 0.001 0.000 0.238 123 R C 2.340 178.547 176.300 -0.156 0.000 1.136 123 R CA 1.718 57.721 56.100 -0.163 0.000 0.959 123 R CB -0.285 30.093 30.300 0.131 0.000 0.856 123 R HN 0.541 nan 8.270 nan 0.000 0.437 124 R N 0.906 121.347 120.500 -0.097 0.000 2.081 124 R HA -0.149 4.192 4.340 0.001 0.000 0.235 124 R C 2.262 178.484 176.300 -0.130 0.000 1.131 124 R CA 1.203 57.265 56.100 -0.063 0.000 0.960 124 R CB -0.277 29.992 30.300 -0.052 0.000 0.856 124 R HN 0.137 nan 8.270 nan 0.000 0.436 125 L N 0.228 121.289 121.223 -0.271 0.000 1.970 125 L HA -0.215 4.126 4.340 0.001 0.000 0.212 125 L C 1.777 178.449 176.870 -0.331 0.000 1.071 125 L CA 1.867 56.494 54.840 -0.356 0.000 0.751 125 L CB -0.912 40.800 42.059 -0.577 0.000 0.889 125 L HN 0.151 nan 8.230 nan 0.000 0.432 126 Y N 0.175 120.267 120.300 -0.347 0.000 2.145 126 Y HA -0.146 4.405 4.550 0.002 0.000 0.286 126 Y C 2.647 178.536 175.900 -0.017 0.000 1.145 126 Y CA 1.341 59.191 58.100 -0.416 0.000 1.148 126 Y CB -1.458 36.434 38.460 -0.946 0.000 0.981 126 Y HN 0.337 nan 8.280 nan 0.000 0.507 127 A N -0.094 122.815 122.820 0.149 0.000 1.940 127 A HA -0.215 4.106 4.320 0.001 0.000 0.219 127 A C 2.409 180.115 177.584 0.203 0.000 1.176 127 A CA 2.115 54.326 52.037 0.289 0.000 0.631 127 A CB -1.131 18.045 19.000 0.293 0.000 0.814 127 A HN 0.510 nan 8.150 nan 0.000 0.446 128 S N -0.435 115.332 115.700 0.111 0.000 2.474 128 S HA -0.085 4.386 4.470 0.001 0.000 0.235 128 S C 1.597 176.268 174.600 0.118 0.000 0.997 128 S CA 0.985 59.238 58.200 0.088 0.000 0.949 128 S CB -0.309 62.910 63.200 0.031 0.000 0.766 128 S HN 0.632 nan 8.310 nan 0.000 0.517 129 R N 0.619 121.232 120.500 0.189 0.000 2.359 129 R HA 0.324 4.665 4.340 0.001 0.000 0.231 129 R C 1.414 177.868 176.300 0.258 0.000 0.913 129 R CA 0.411 56.652 56.100 0.235 0.000 1.075 129 R CB 0.116 30.608 30.300 0.320 0.000 1.087 129 R HN 0.577 nan 8.270 nan 0.000 0.515 130 G N -0.030 108.920 108.800 0.250 0.000 2.179 130 G HA2 -0.216 3.745 3.960 0.001 0.000 0.220 130 G HA3 -0.216 3.745 3.960 0.001 0.000 0.220 130 G C -0.353 174.655 174.900 0.180 0.000 0.990 130 G CA -0.577 44.619 45.100 0.160 0.000 0.646 130 G HN 0.185 nan 8.290 nan 0.000 0.517 131 W N 0.767 122.170 121.300 0.171 0.000 2.170 131 W HA 0.669 5.330 4.660 0.001 0.000 0.336 131 W C 0.852 177.555 176.519 0.306 0.000 1.283 131 W CA -0.345 57.141 57.345 0.235 0.000 1.224 131 W CB 0.467 30.096 29.460 0.282 0.000 1.132 131 W HN 0.082 nan 8.180 nan 0.000 0.571 132 L N 5.761 127.233 121.223 0.415 0.000 2.317 132 L HA 0.433 4.774 4.340 0.001 0.000 0.281 132 L C -1.890 174.925 176.870 -0.093 0.000 1.024 132 L CA -2.315 52.631 54.840 0.176 0.000 0.810 132 L CB 1.416 43.516 42.059 0.068 0.000 1.240 132 L HN 0.073 nan 8.230 nan 0.000 0.427 133 P HA -0.073 nan 4.420 nan 0.000 0.276 133 P C -0.996 175.875 177.300 -0.714 0.000 1.230 133 P CA -0.365 62.033 63.100 -1.170 0.000 0.776 133 P CB 0.786 31.851 31.700 -1.058 0.000 0.888 134 W N 5.446 126.358 121.300 -0.647 0.000 2.388 134 W HA 0.086 4.747 4.660 0.002 0.000 0.308 134 W C 0.412 176.711 176.519 -0.367 0.000 1.263 134 W CA 0.104 57.227 57.345 -0.371 0.000 1.286 134 W CB 0.306 29.612 29.460 -0.257 0.000 1.294 134 W HN 0.591 nan 8.180 nan 0.000 0.493 135 H N 3.258 121.991 119.070 -0.561 0.000 2.562 135 H HA 0.076 4.633 4.556 0.001 0.000 0.267 135 H C 1.363 176.572 175.328 -0.198 0.000 0.959 135 H CA 0.529 56.394 56.048 -0.305 0.000 1.204 135 H CB 0.316 29.899 29.762 -0.298 0.000 1.430 135 H HN 0.365 nan 8.280 nan 0.000 0.545 136 G N 2.530 111.229 108.800 -0.167 0.000 2.599 136 G HA2 0.208 4.169 3.960 0.001 0.000 0.264 136 G HA3 0.208 4.169 3.960 0.001 0.000 0.264 136 G C -2.261 172.817 174.900 0.296 0.000 1.200 136 G CA -0.950 44.229 45.100 0.131 0.000 0.896 136 G HN -0.002 nan 8.290 nan 0.000 0.536 137 P HA 0.175 nan 4.420 nan 0.000 0.271 137 P C 0.115 177.529 177.300 0.191 0.000 1.216 137 P CA 0.027 63.227 63.100 0.168 0.000 0.776 137 P CB 0.963 32.737 31.700 0.124 0.000 0.881 138 T N -0.648 113.969 114.554 0.105 0.000 2.929 138 T HA 0.691 5.042 4.350 0.001 0.000 0.284 138 T C 0.058 174.905 174.700 0.245 0.000 1.014 138 T CA -0.556 61.610 62.100 0.109 0.000 1.051 138 T CB 0.938 69.658 68.868 -0.246 0.000 1.028 138 T HN 0.572 nan 8.240 nan 0.000 0.485 139 S N 0.151 116.083 115.700 0.387 0.000 2.656 139 S HA 0.775 5.246 4.470 0.001 0.000 0.273 139 S C -1.249 173.500 174.600 0.247 0.000 1.168 139 S CA -0.820 57.548 58.200 0.281 0.000 0.817 139 S CB 1.531 64.826 63.200 0.157 0.000 1.146 139 S HN 1.310 nan 8.310 nan 0.000 0.475 140 V N 0.920 120.902 119.914 0.113 0.000 2.789 140 V HA 0.674 4.795 4.120 0.001 0.000 0.311 140 V C -1.356 174.749 176.094 0.018 0.000 1.073 140 V CA -1.031 61.268 62.300 -0.002 0.000 0.921 140 V CB 1.699 33.538 31.823 0.027 0.000 1.009 140 V HN 1.013 nan 8.190 nan 0.000 0.426 141 L N 7.193 128.408 121.223 -0.014 0.000 2.395 141 L HA 0.709 5.050 4.340 0.001 0.000 0.268 141 L C 0.583 177.415 176.870 -0.063 0.000 1.223 141 L CA 0.504 55.322 54.840 -0.037 0.000 1.093 141 L CB -0.212 41.821 42.059 -0.045 0.000 1.349 141 L HN 0.856 nan 8.230 nan 0.000 0.427 142 A N 5.521 128.234 122.820 -0.177 0.000 2.296 142 A HA 0.542 4.863 4.320 0.001 0.000 0.264 142 A C -1.405 175.816 177.584 -0.605 0.000 1.097 142 A CA -0.955 50.701 52.037 -0.634 0.000 0.811 142 A CB -0.230 18.382 19.000 -0.647 0.000 1.072 142 A HN 0.662 nan 8.150 nan 0.000 0.495 143 P HA -0.096 nan 4.420 nan 0.000 0.225 143 P C 1.223 178.337 177.300 -0.310 0.000 1.148 143 P CA 1.940 64.743 63.100 -0.495 0.000 0.779 143 P CB -0.001 31.396 31.700 -0.504 0.000 0.780 144 T N -5.286 109.083 114.554 -0.309 0.000 3.081 144 T HA 0.457 4.808 4.350 0.001 0.000 0.255 144 T C 0.951 175.563 174.700 -0.146 0.000 1.113 144 T CA 0.306 62.292 62.100 -0.190 0.000 1.082 144 T CB -0.202 68.566 68.868 -0.167 0.000 0.939 144 T HN 0.265 nan 8.240 nan 0.000 0.506 145 G N 1.358 110.061 108.800 -0.162 0.000 2.343 145 G HA2 0.228 4.189 3.960 0.001 0.000 0.465 145 G HA3 0.228 4.189 3.960 0.001 0.000 0.465 145 G C -3.225 171.619 174.900 -0.093 0.000 1.282 145 G CA -1.144 43.892 45.100 -0.107 0.000 0.996 145 G HN 0.156 nan 8.290 nan 0.000 0.521 146 P HA 0.430 nan 4.420 nan 0.000 0.268 146 P C -0.405 176.889 177.300 -0.010 0.000 1.204 146 P CA -0.047 63.039 63.100 -0.023 0.000 0.768 146 P CB 1.510 33.207 31.700 -0.005 0.000 0.842 147 V N 4.474 124.398 119.914 0.017 0.000 2.808 147 V HA 0.381 4.502 4.120 0.001 0.000 0.308 147 V C -0.475 175.668 176.094 0.081 0.000 1.099 147 V CA -1.007 61.315 62.300 0.037 0.000 0.920 147 V CB 2.073 33.910 31.823 0.025 0.000 1.014 147 V HN 0.358 nan 8.190 nan 0.000 0.425 148 R N 3.074 123.624 120.500 0.083 0.000 2.679 148 R HA 0.311 4.652 4.340 0.001 0.000 0.268 148 R C 0.125 176.505 176.300 0.135 0.000 1.044 148 R CA 0.515 56.680 56.100 0.109 0.000 1.105 148 R CB 0.754 31.104 30.300 0.083 0.000 0.989 148 R HN 0.904 nan 8.270 nan 0.000 0.447 149 T N -0.926 113.733 114.554 0.175 0.000 3.427 149 T HA 0.213 4.563 4.350 0.001 0.000 0.306 149 T C -1.618 173.156 174.700 0.123 0.000 1.733 149 T CA -1.445 60.772 62.100 0.194 0.000 1.599 149 T CB 1.133 70.224 68.868 0.372 0.000 0.964 149 T HN 0.321 nan 8.240 nan 0.000 0.701 150 P HA -0.116 nan 4.420 nan 0.000 0.218 150 P C 0.734 178.061 177.300 0.045 0.000 1.148 150 P CA 1.058 64.193 63.100 0.058 0.000 0.822 150 P CB 0.251 31.983 31.700 0.054 0.000 0.784 151 D N -0.019 120.417 120.400 0.060 0.000 2.309 151 D HA -0.102 4.539 4.640 0.001 0.000 0.212 151 D C 1.222 177.543 176.300 0.035 0.000 0.968 151 D CA 0.956 54.987 54.000 0.053 0.000 0.882 151 D CB -0.376 40.466 40.800 0.069 0.000 0.918 151 D HN 0.298 nan 8.370 nan 0.000 0.503 152 D N 0.541 120.947 120.400 0.010 0.000 2.349 152 D HA -0.005 4.635 4.640 0.001 0.000 0.214 152 D C -0.051 176.142 176.300 -0.177 0.000 1.063 152 D CA -0.025 53.919 54.000 -0.094 0.000 0.847 152 D CB 0.470 41.158 40.800 -0.186 0.000 0.933 152 D HN 0.117 nan 8.370 nan 0.000 0.513 153 D N 0.202 120.548 120.400 -0.089 0.000 2.414 153 D HA 0.235 4.876 4.640 0.001 0.000 0.242 153 D C 1.654 177.925 176.300 -0.048 0.000 1.129 153 D CA 0.630 54.589 54.000 -0.069 0.000 0.885 153 D CB 1.101 41.897 40.800 -0.007 0.000 1.198 153 D HN 0.198 nan 8.370 nan 0.000 0.437 154 G N 1.369 110.136 108.800 -0.054 0.000 2.162 154 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 154 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 154 G C 0.926 175.809 174.900 -0.028 0.000 0.976 154 G CA 1.109 46.182 45.100 -0.046 0.000 0.655 154 G HN 0.662 nan 8.290 nan 0.000 0.533 155 T N -3.383 111.142 114.554 -0.048 0.000 2.959 155 T HA 0.540 4.891 4.350 0.001 0.000 0.254 155 T C 0.790 175.527 174.700 0.062 0.000 1.003 155 T CA 0.657 62.777 62.100 0.033 0.000 0.950 155 T CB 0.759 69.638 68.868 0.018 0.000 1.090 155 T HN 0.605 nan 8.240 nan 0.000 0.503 156 V N 2.371 122.233 119.914 -0.087 0.000 2.546 156 V HA 0.553 4.674 4.120 0.001 0.000 0.284 156 V C -0.731 175.365 176.094 0.004 0.000 1.050 156 V CA -0.656 61.610 62.300 -0.056 0.000 0.981 156 V CB 0.674 32.294 31.823 -0.338 0.000 0.990 156 V HN 0.356 nan 8.190 nan 0.000 0.474 157 F N 3.268 123.212 119.950 -0.008 0.000 2.546 157 F HA 0.754 5.281 4.527 0.001 0.000 0.320 157 F C 0.064 176.047 175.800 0.304 0.000 1.076 157 F CA -0.666 57.410 58.000 0.127 0.000 0.928 157 F CB 2.219 41.224 39.000 0.008 0.000 1.189 157 F HN 0.383 nan 8.300 nan 0.000 0.465 158 V N 1.261 121.479 119.914 0.508 0.000 3.001 158 V HA 0.780 4.901 4.120 0.001 0.000 0.314 158 V C -1.694 174.452 176.094 0.087 0.000 1.099 158 V CA -1.021 61.486 62.300 0.346 0.000 0.989 158 V CB 2.052 34.035 31.823 0.266 0.000 1.040 158 V HN 0.638 nan 8.190 nan 0.000 0.434 159 L N 4.790 125.830 121.223 -0.306 0.000 2.454 159 L HA 0.657 4.997 4.340 0.001 0.000 0.258 159 L C -2.605 174.081 176.870 -0.307 0.000 1.025 159 L CA -1.698 52.764 54.840 -0.631 0.000 0.901 159 L CB 1.752 42.913 42.059 -1.496 0.000 1.210 159 L HN 0.633 nan 8.230 nan 0.000 0.457 160 P HA 0.167 nan 4.420 nan 0.000 0.276 160 P C -0.822 176.419 177.300 -0.098 0.000 1.230 160 P CA -0.162 62.880 63.100 -0.096 0.000 0.776 160 P CB 1.182 32.848 31.700 -0.057 0.000 0.888 161 I N 3.430 123.962 120.570 -0.064 0.000 2.337 161 I HA 0.099 4.270 4.170 0.001 0.000 0.285 161 I C 0.585 176.685 176.117 -0.028 0.000 1.041 161 I CA -0.146 61.126 61.300 -0.048 0.000 1.199 161 I CB -0.452 37.533 38.000 -0.026 0.000 1.370 161 I HN 0.450 nan 8.210 nan 0.000 0.470 162 D N 4.460 124.842 120.400 -0.029 0.000 2.792 162 D HA -0.217 4.424 4.640 0.001 0.000 0.231 162 D C 0.023 176.317 176.300 -0.010 0.000 1.160 162 D CA 1.096 55.086 54.000 -0.016 0.000 0.697 162 D CB -0.728 40.066 40.800 -0.011 0.000 1.070 162 D HN 0.685 nan 8.370 nan 0.000 0.426 163 I N -4.462 116.098 120.570 -0.016 0.000 2.934 163 I HA 0.580 4.751 4.170 0.001 0.000 0.306 163 I C -0.331 175.775 176.117 -0.018 0.000 1.110 163 I CA -1.052 60.242 61.300 -0.010 0.000 1.019 163 I CB 2.546 40.538 38.000 -0.013 0.000 1.227 163 I HN -0.156 nan 8.210 nan 0.000 0.434 164 S N 4.912 120.610 115.700 -0.004 0.000 2.474 164 S HA 0.679 5.150 4.470 0.001 0.000 0.321 164 S C -0.848 173.742 174.600 -0.017 0.000 1.080 164 S CA -0.617 57.581 58.200 -0.002 0.000 1.106 164 S CB 0.330 63.544 63.200 0.023 0.000 0.984 164 S HN 0.556 nan 8.310 nan 0.000 0.464 165 L N 3.844 125.031 121.223 -0.060 0.000 2.322 165 L HA 0.470 4.811 4.340 0.001 0.000 0.281 165 L C -0.295 176.571 176.870 -0.006 0.000 1.014 165 L CA -1.002 53.757 54.840 -0.134 0.000 0.815 165 L CB 1.593 43.563 42.059 -0.149 0.000 1.247 165 L HN 0.584 nan 8.230 nan 0.000 0.421 166 D N 1.646 122.145 120.400 0.165 0.000 2.374 166 D HA 0.010 4.651 4.640 0.001 0.000 0.240 166 D C 1.206 177.417 176.300 -0.149 0.000 1.229 166 D CA -0.267 53.780 54.000 0.078 0.000 0.895 166 D CB 1.204 42.114 40.800 0.183 0.000 1.046 166 D HN 0.630 nan 8.370 nan 0.000 0.498 167 T N -0.139 114.128 114.554 -0.478 0.000 3.160 167 T HA -0.085 4.266 4.350 0.001 0.000 0.257 167 T C 1.393 175.428 174.700 -1.108 0.000 1.147 167 T CA 0.611 61.950 62.100 -1.268 0.000 1.064 167 T CB -0.290 68.098 68.868 -0.800 0.000 0.949 167 T HN 0.246 nan 8.240 nan 0.000 0.526 168 S N -0.111 115.298 115.700 -0.485 0.000 2.556 168 S HA 0.625 5.096 4.470 0.001 0.000 0.216 168 S C 1.014 175.566 174.600 -0.080 0.000 0.970 168 S CA -0.297 57.746 58.200 -0.262 0.000 0.912 168 S CB -0.107 63.006 63.200 -0.145 0.000 0.790 168 S HN 0.734 nan 8.310 nan 0.000 0.504 169 A N 1.592 124.443 122.820 0.052 0.000 2.259 169 A HA 0.578 4.899 4.320 0.001 0.000 0.278 169 A C 0.186 178.060 177.584 0.483 0.000 1.107 169 A CA -0.545 51.649 52.037 0.261 0.000 0.828 169 A CB 0.034 19.227 19.000 0.320 0.000 1.111 169 A HN 0.513 nan 8.150 nan 0.000 0.498 170 E N -1.107 119.293 120.200 0.332 0.000 2.413 170 E HA 0.330 4.681 4.350 0.001 0.000 0.263 170 E C -1.174 175.643 176.600 0.361 0.000 1.015 170 E CA 0.023 56.616 56.400 0.321 0.000 0.916 170 E CB 0.427 30.226 29.700 0.164 0.000 0.947 170 E HN 0.455 nan 8.360 nan 0.000 0.440 171 L N 5.164 126.518 121.223 0.218 0.000 2.409 171 L HA 0.458 4.799 4.340 0.001 0.000 0.272 171 L C -1.436 175.535 176.870 0.168 0.000 0.980 171 L CA -0.443 54.390 54.840 -0.013 0.000 0.826 171 L CB 1.591 43.188 42.059 -0.769 0.000 1.268 171 L HN 0.797 nan 8.230 nan 0.000 0.407 172 M N 6.232 125.907 119.600 0.127 0.000 2.078 172 M HA 0.479 4.960 4.480 0.001 0.000 0.320 172 M C -0.548 175.687 176.300 -0.108 0.000 0.969 172 M CA -0.586 54.767 55.300 0.088 0.000 0.929 172 M CB 0.815 33.442 32.600 0.046 0.000 1.504 172 M HN 0.866 nan 8.290 nan 0.000 0.419 173 C N 2.558 121.617 119.300 -0.401 0.000 2.520 173 C HA 0.695 5.156 4.460 0.001 0.000 0.376 173 C C 0.234 174.959 174.990 -0.442 0.000 1.268 173 C CA -0.760 57.819 59.018 -0.732 0.000 2.414 173 C CB 0.237 26.961 27.740 -1.694 0.000 2.521 173 C HN 0.868 nan 8.230 nan 0.000 0.618 174 D N 0.658 120.827 120.400 -0.385 0.000 2.377 174 D HA 0.116 4.757 4.640 0.001 0.000 0.245 174 D C -0.187 176.000 176.300 -0.190 0.000 1.196 174 D CA -0.693 53.179 54.000 -0.213 0.000 0.962 174 D CB 0.333 41.032 40.800 -0.168 0.000 1.127 174 D HN 0.895 nan 8.370 nan 0.000 0.471 175 W N 0.978 122.123 121.300 -0.257 0.000 2.237 175 W HA 0.372 5.032 4.660 0.000 0.000 0.335 175 W C -0.056 176.329 176.519 -0.224 0.000 1.230 175 W CA -0.571 56.635 57.345 -0.230 0.000 1.253 175 W CB 0.877 30.245 29.460 -0.153 0.000 1.129 175 W HN 0.665 nan 8.180 nan 0.000 0.590 176 R N 2.842 122.624 120.500 -1.196 0.000 2.728 176 R HA 0.626 4.967 4.340 0.001 0.000 0.274 176 R C -1.390 174.241 176.300 -1.114 0.000 1.032 176 R CA -0.949 54.578 56.100 -0.954 0.000 0.866 176 R CB 0.405 30.337 30.300 -0.615 0.000 1.263 176 R HN 0.424 nan 8.270 nan 0.000 0.475 177 A N 0.846 123.328 122.820 -0.563 0.000 2.366 177 A HA 0.614 4.935 4.320 0.001 0.000 0.250 177 A C 1.100 178.562 177.584 -0.203 0.000 1.099 177 A CA 0.830 52.650 52.037 -0.363 0.000 0.794 177 A CB -0.692 18.209 19.000 -0.164 0.000 1.056 177 A HN 1.616 nan 8.150 nan 0.000 0.499 178 G N 0.192 108.891 108.800 -0.167 0.000 2.552 178 G HA2 -0.183 3.778 3.960 0.001 0.000 0.265 178 G HA3 -0.183 3.778 3.960 0.001 0.000 0.265 178 G C -0.437 174.418 174.900 -0.075 0.000 1.234 178 G CA 0.266 45.305 45.100 -0.102 0.000 0.944 178 G HN 0.952 nan 8.290 nan 0.000 0.568 179 D N 1.234 121.643 120.400 0.015 0.000 2.383 179 D HA 0.318 4.959 4.640 0.001 0.000 0.252 179 D C 1.827 178.070 176.300 -0.094 0.000 1.166 179 D CA 0.468 54.473 54.000 0.008 0.000 0.879 179 D CB 1.460 42.294 40.800 0.057 0.000 1.164 179 D HN 0.943 nan 8.370 nan 0.000 0.462 180 V N 0.418 120.221 119.914 -0.185 0.000 2.591 180 V HA 0.066 4.186 4.120 0.001 0.000 0.249 180 V C 0.650 176.433 176.094 -0.518 0.000 1.053 180 V CA 0.427 62.466 62.300 -0.435 0.000 1.068 180 V CB -0.637 30.928 31.823 -0.430 0.000 0.689 180 V HN 0.338 nan 8.190 nan 0.000 0.462 181 W N 0.000 121.204 121.300 -0.160 0.000 2.388 181 W HA 0.000 4.661 4.660 0.001 0.000 0.303 181 W CA 0.000 57.295 57.345 -0.083 0.000 1.226 181 W CB 0.000 29.472 29.460 0.020 0.000 1.126 181 W HN 0.000 nan 8.180 nan 0.000 0.535