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 1txn_1_B DATA FIRST_RESID 2 DATA SEQUENCE PAPQDPRNLP IRQQXEALIR RKQAEITQGL ESIDTVKFHA DTWTRGNDGG DATA SEQUENCE GGTSXVIQDG TTFEKGGVNV SVVYGQLSPA AVSAXKADHK NLRLPXXXXX DATA SEQUENCE XXXXXDGVKF FACGLSXVIH PVNPHAPTTH LNYRYFETWN QDGTPQTWWF DATA SEQUENCE GGGADLTPSY LYEEDGQLFH QLHKDALDKH DTALYPRFKK WCDEYFYITH DATA SEQUENCE RXXXRGIGGI FFDDYDERDP QEILKXVEDC FDAFLPSYLT IVKRRKDXPY DATA SEQUENCE TKEEQQWQAI RRGRYVEFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.294 177.300 -0.010 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 2 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 3 A N 0.241 123.053 122.820 -0.013 0.000 2.758 3 A HA 0.481 4.802 4.320 0.001 0.000 0.223 3 A C -2.429 175.145 177.584 -0.017 0.000 0.877 3 A CA -0.389 51.640 52.037 -0.013 0.000 1.152 3 A CB -0.410 18.584 19.000 -0.009 0.000 1.239 3 A HN 0.453 nan 8.150 nan 0.000 0.470 4 P HA 0.349 nan 4.420 nan 0.000 0.285 4 P C -0.725 176.560 177.300 -0.025 0.000 1.259 4 P CA -0.027 63.057 63.100 -0.026 0.000 0.794 4 P CB 1.011 32.690 31.700 -0.036 0.000 0.940 5 Q N 1.618 121.403 119.800 -0.025 0.000 2.299 5 Q HA 0.277 4.617 4.340 0.001 0.000 0.246 5 Q C -0.602 175.380 176.000 -0.029 0.000 0.935 5 Q CA 0.070 55.857 55.803 -0.027 0.000 0.887 5 Q CB 1.303 30.023 28.738 -0.029 0.000 1.223 5 Q HN 0.443 nan 8.270 nan 0.000 0.439 6 D N 1.446 121.829 120.400 -0.028 0.000 2.712 6 D HA 0.233 4.874 4.640 0.001 0.000 0.300 6 D C -1.711 174.573 176.300 -0.027 0.000 1.521 6 D CA -0.554 53.429 54.000 -0.027 0.000 0.790 6 D CB 0.729 41.515 40.800 -0.023 0.000 1.155 6 D HN 0.465 nan 8.370 nan 0.000 0.456 7 P HA 0.394 nan 4.420 nan 0.000 0.310 7 P C 0.584 177.864 177.300 -0.035 0.000 1.399 7 P CA -0.009 63.073 63.100 -0.031 0.000 0.849 7 P CB 1.140 32.821 31.700 -0.033 0.000 2.098 8 R N -2.546 117.930 120.500 -0.040 0.000 2.371 8 R HA 0.158 4.499 4.340 0.001 0.000 0.261 8 R C 1.354 177.622 176.300 -0.054 0.000 0.768 8 R CA 0.035 56.108 56.100 -0.046 0.000 0.992 8 R CB -0.450 29.829 30.300 -0.035 0.000 1.687 8 R HN 0.242 nan 8.270 nan 0.000 0.463 9 N N 0.306 118.975 118.700 -0.053 0.000 2.368 9 N HA 0.133 4.874 4.740 0.001 0.000 0.176 9 N C 0.233 175.699 175.510 -0.073 0.000 1.021 9 N CA 0.131 53.146 53.050 -0.057 0.000 0.888 9 N CB 0.466 38.924 38.487 -0.048 0.000 0.995 9 N HN -0.037 nan 8.380 nan 0.000 0.437 10 L N 1.961 123.138 121.223 -0.077 0.000 2.473 10 L HA 0.188 4.529 4.340 0.001 0.000 0.268 10 L C -2.041 174.756 176.870 -0.123 0.000 1.215 10 L CA -1.577 53.207 54.840 -0.094 0.000 0.823 10 L CB 0.086 42.092 42.059 -0.087 0.000 1.099 10 L HN 0.023 nan 8.230 nan 0.000 0.483 11 P HA -0.025 nan 4.420 nan 0.000 0.268 11 P C 0.847 178.016 177.300 -0.218 0.000 1.208 11 P CA -0.281 62.708 63.100 -0.186 0.000 0.777 11 P CB 0.474 32.046 31.700 -0.212 0.000 0.875 12 I N 2.489 122.898 120.570 -0.267 0.000 2.194 12 I HA -0.254 3.916 4.170 0.001 0.000 0.246 12 I C 2.297 178.153 176.117 -0.436 0.000 1.093 12 I CA 1.896 62.974 61.300 -0.369 0.000 1.355 12 I CB -1.191 36.487 38.000 -0.537 0.000 1.046 12 I HN 0.536 nan 8.210 nan 0.000 0.413 13 R N 1.160 121.419 120.500 -0.402 0.000 2.105 13 R HA -0.204 4.137 4.340 0.001 0.000 0.239 13 R C 1.949 178.044 176.300 -0.340 0.000 1.135 13 R CA 1.390 57.214 56.100 -0.460 0.000 0.967 13 R CB -0.746 28.994 30.300 -0.934 0.000 0.861 13 R HN 0.460 nan 8.270 nan 0.000 0.442 14 Q N 0.828 120.469 119.800 -0.265 0.000 2.123 14 Q HA -0.034 4.306 4.340 0.001 0.000 0.199 14 Q C 0.767 176.718 176.000 -0.082 0.000 0.966 14 Q CA 0.893 56.613 55.803 -0.138 0.000 0.845 14 Q CB 0.076 28.742 28.738 -0.120 0.000 0.907 14 Q HN 0.500 nan 8.270 nan 0.000 0.439 18 A N 1.550 124.388 122.820 0.030 0.000 1.902 18 A HA -0.095 4.226 4.320 0.001 0.000 0.217 18 A C 2.071 179.639 177.584 -0.026 0.000 1.181 18 A CA 1.539 53.576 52.037 -0.001 0.000 0.623 18 A CB -0.520 18.472 19.000 -0.014 0.000 0.818 18 A HN 0.298 nan 8.150 nan 0.000 0.443 19 L N 0.874 122.085 121.223 -0.019 0.000 2.017 19 L HA -0.161 4.180 4.340 0.001 0.000 0.208 19 L C 2.352 179.130 176.870 -0.154 0.000 1.073 19 L CA 2.412 57.213 54.840 -0.064 0.000 0.745 19 L CB -0.599 41.462 42.059 0.003 0.000 0.894 19 L HN 0.596 nan 8.230 nan 0.000 0.432 20 I N -3.198 117.338 120.570 -0.057 0.000 2.394 20 I HA -0.189 3.981 4.170 0.001 0.000 0.251 20 I C 2.459 178.509 176.117 -0.112 0.000 1.136 20 I CA 1.101 62.348 61.300 -0.089 0.000 1.425 20 I CB -0.598 37.477 38.000 0.125 0.000 1.079 20 I HN 0.161 nan 8.210 nan 0.000 0.425 21 R N 0.845 121.309 120.500 -0.059 0.000 2.092 21 R HA -0.063 4.278 4.340 0.001 0.000 0.231 21 R C 2.592 178.836 176.300 -0.094 0.000 1.119 21 R CA 1.236 57.303 56.100 -0.054 0.000 0.970 21 R CB -0.375 29.914 30.300 -0.018 0.000 0.864 21 R HN 0.420 nan 8.270 nan 0.000 0.440 22 R N 0.998 121.429 120.500 -0.116 0.000 2.066 22 R HA -0.097 4.243 4.340 0.001 0.000 0.232 22 R C 1.607 177.799 176.300 -0.179 0.000 1.131 22 R CA 1.257 57.282 56.100 -0.124 0.000 0.955 22 R CB 0.133 30.363 30.300 -0.116 0.000 0.851 22 R HN -0.038 nan 8.270 nan 0.000 0.432 23 K N 0.770 120.986 120.400 -0.308 0.000 2.148 23 K HA -0.183 4.138 4.320 0.001 0.000 0.204 23 K C 1.927 178.376 176.600 -0.252 0.000 1.050 23 K CA 1.157 57.204 56.287 -0.400 0.000 0.942 23 K CB -0.255 31.634 32.500 -1.017 0.000 0.724 23 K HN 0.424 nan 8.250 nan 0.000 0.446 24 Q N 0.570 120.246 119.800 -0.206 0.000 2.084 24 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 24 Q C 1.918 177.816 176.000 -0.170 0.000 0.978 24 Q CA 1.689 57.395 55.803 -0.162 0.000 0.844 24 Q CB -0.061 28.604 28.738 -0.120 0.000 0.898 24 Q HN 0.252 nan 8.270 nan 0.000 0.426 25 A N 0.677 123.418 122.820 -0.132 0.000 1.898 25 A HA -0.196 4.125 4.320 0.001 0.000 0.216 25 A C 1.797 179.329 177.584 -0.086 0.000 1.181 25 A CA 1.540 53.514 52.037 -0.104 0.000 0.620 25 A CB -0.481 18.477 19.000 -0.069 0.000 0.819 25 A HN 0.544 nan 8.150 nan 0.000 0.442 26 E N -0.330 119.823 120.200 -0.079 0.000 2.077 26 E HA -0.133 4.217 4.350 0.001 0.000 0.193 26 E C 1.878 178.476 176.600 -0.003 0.000 0.989 26 E CA 1.215 57.594 56.400 -0.036 0.000 0.800 26 E CB -0.250 29.426 29.700 -0.040 0.000 0.746 26 E HN 0.691 nan 8.360 nan 0.000 0.452 27 I N 1.155 121.710 120.570 -0.024 0.000 2.202 27 I HA -0.251 3.919 4.170 0.001 0.000 0.242 27 I C 2.799 178.891 176.117 -0.042 0.000 1.091 27 I CA 1.541 62.862 61.300 0.035 0.000 1.368 27 I CB -0.585 37.418 38.000 0.005 0.000 1.058 27 I HN 0.253 nan 8.210 nan 0.000 0.410 28 T N -1.324 113.084 114.554 -0.243 0.000 2.746 28 T HA -0.305 4.045 4.350 0.001 0.000 0.267 28 T C 1.814 176.500 174.700 -0.023 0.000 1.039 28 T CA 1.540 63.379 62.100 -0.436 0.000 1.142 28 T CB -0.576 67.854 68.868 -0.730 0.000 0.866 28 T HN 0.406 nan 8.240 nan 0.000 0.444 29 Q N 1.386 121.184 119.800 -0.004 0.000 2.084 29 Q HA -0.048 4.293 4.340 0.001 0.000 0.202 29 Q C 2.603 178.670 176.000 0.112 0.000 0.978 29 Q CA 1.823 57.665 55.803 0.065 0.000 0.844 29 Q CB -0.891 27.868 28.738 0.036 0.000 0.898 29 Q HN 0.675 nan 8.270 nan 0.000 0.426 30 G N 1.046 109.914 108.800 0.113 0.000 2.421 30 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 30 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 30 G C 1.401 176.432 174.900 0.217 0.000 1.171 30 G CA 0.841 46.031 45.100 0.150 0.000 0.775 30 G HN 0.323 nan 8.290 nan 0.000 0.543 31 L N 0.117 121.503 121.223 0.271 0.000 2.046 31 L HA -0.050 4.291 4.340 0.001 0.000 0.208 31 L C 2.847 179.986 176.870 0.449 0.000 1.077 31 L CA 1.212 56.284 54.840 0.387 0.000 0.747 31 L CB -0.430 41.811 42.059 0.304 0.000 0.896 31 L HN 0.292 nan 8.230 nan 0.000 0.432 32 E N -0.126 120.288 120.200 0.356 0.000 2.265 32 E HA -0.184 4.167 4.350 0.001 0.000 0.196 32 E C 2.212 178.928 176.600 0.193 0.000 0.996 32 E CA 1.297 57.862 56.400 0.275 0.000 0.832 32 E CB -0.069 29.770 29.700 0.231 0.000 0.756 32 E HN 0.524 nan 8.360 nan 0.000 0.491 33 S N 1.157 116.962 115.700 0.175 0.000 2.474 33 S HA -0.108 4.363 4.470 0.001 0.000 0.235 33 S C 1.763 176.425 174.600 0.103 0.000 0.997 33 S CA 0.769 59.041 58.200 0.119 0.000 0.949 33 S CB -0.523 62.738 63.200 0.102 0.000 0.766 33 S HN 0.464 nan 8.310 nan 0.000 0.517 34 I N -2.467 118.186 120.570 0.138 0.000 3.856 34 I HA 0.543 4.713 4.170 0.001 0.000 0.330 34 I C -0.229 175.891 176.117 0.006 0.000 1.546 34 I CA -0.590 60.749 61.300 0.065 0.000 1.132 34 I CB 0.218 38.249 38.000 0.052 0.000 1.157 34 I HN -0.027 nan 8.210 nan 0.000 0.440 35 D N 0.997 121.433 120.400 0.060 0.000 2.714 35 D HA 0.383 5.024 4.640 0.001 0.000 0.278 35 D C 0.559 176.877 176.300 0.029 0.000 1.102 35 D CA 0.315 54.322 54.000 0.012 0.000 1.108 35 D CB 2.466 43.328 40.800 0.103 0.000 1.444 35 D HN 0.123 nan 8.370 nan 0.000 0.568 36 T N -2.476 112.089 114.554 0.017 0.000 3.040 36 T HA 0.324 4.675 4.350 0.001 0.000 0.266 36 T C 0.772 175.492 174.700 0.033 0.000 1.005 36 T CA -0.072 62.041 62.100 0.023 0.000 0.906 36 T CB -0.301 68.573 68.868 0.011 0.000 1.082 36 T HN 0.244 nan 8.240 nan 0.000 0.531 37 V N -1.734 118.199 119.914 0.031 0.000 3.166 37 V HA 0.860 4.981 4.120 0.001 0.000 0.317 37 V C -1.187 174.903 176.094 -0.007 0.000 1.136 37 V CA -1.328 60.985 62.300 0.022 0.000 1.035 37 V CB 2.146 33.974 31.823 0.008 0.000 1.110 37 V HN -0.013 nan 8.190 nan 0.000 0.450 38 K N 0.522 120.879 120.400 -0.072 0.000 2.295 38 K HA 0.604 4.925 4.320 0.001 0.000 0.239 38 K C -1.087 175.248 176.600 -0.443 0.000 0.991 38 K CA -0.500 55.692 56.287 -0.159 0.000 0.845 38 K CB 2.001 34.428 32.500 -0.122 0.000 1.197 38 K HN 0.650 nan 8.250 nan 0.000 0.441 39 F N 1.311 121.064 119.950 -0.329 0.000 2.410 39 F HA 0.177 4.705 4.527 0.001 0.000 0.334 39 F C 0.996 176.495 175.800 -0.501 0.000 1.134 39 F CA 0.620 58.448 58.000 -0.287 0.000 1.227 39 F CB 0.621 39.554 39.000 -0.112 0.000 1.194 39 F HN 0.234 nan 8.300 nan 0.000 0.571 40 H N 0.282 119.492 119.070 0.233 0.000 2.930 40 H HA 0.496 5.052 4.556 0.001 0.000 0.371 40 H C -0.624 174.794 175.328 0.149 0.000 1.169 40 H CA -1.218 54.921 56.048 0.152 0.000 1.157 40 H CB 1.517 31.338 29.762 0.098 0.000 1.789 40 H HN 0.698 nan 8.280 nan 0.000 0.547 41 A N 1.232 124.200 122.820 0.247 0.000 2.540 41 A HA 0.005 4.326 4.320 0.001 0.000 0.239 41 A C 0.226 177.913 177.584 0.171 0.000 1.061 41 A CA 0.123 52.262 52.037 0.170 0.000 0.758 41 A CB -0.355 18.721 19.000 0.127 0.000 0.991 41 A HN 0.676 nan 8.150 nan 0.000 0.502 42 D N 1.869 122.363 120.400 0.155 0.000 2.453 42 D HA 0.277 4.917 4.640 0.001 0.000 0.223 42 D C 0.110 176.514 176.300 0.174 0.000 1.183 42 D CA 0.196 54.298 54.000 0.171 0.000 0.933 42 D CB 0.036 40.923 40.800 0.146 0.000 1.038 42 D HN 0.295 nan 8.370 nan 0.000 0.513 43 T N 5.075 119.731 114.554 0.170 0.000 3.285 43 T HA 0.035 4.385 4.350 0.001 0.000 0.232 43 T C -0.059 174.749 174.700 0.180 0.000 0.973 43 T CA -0.713 61.473 62.100 0.144 0.000 1.023 43 T CB -0.391 68.530 68.868 0.088 0.000 1.158 43 T HN 0.397 nan 8.240 nan 0.000 0.590 44 W N 2.506 123.827 121.300 0.036 0.000 2.218 44 W HA 0.196 4.856 4.660 0.001 0.000 0.326 44 W C -0.606 175.928 176.519 0.026 0.000 1.276 44 W CA -0.276 57.088 57.345 0.032 0.000 1.210 44 W CB 0.487 29.969 29.460 0.037 0.000 1.143 44 W HN 0.045 nan 8.180 nan 0.000 0.563 45 T N 8.389 122.867 114.554 -0.127 0.000 2.727 45 T HA 0.315 4.666 4.350 0.001 0.000 0.295 45 T C 0.278 175.096 174.700 0.197 0.000 0.915 45 T CA -0.036 62.057 62.100 -0.012 0.000 1.066 45 T CB 0.543 69.322 68.868 -0.148 0.000 0.891 45 T HN 0.293 nan 8.240 nan 0.000 0.516 46 R N 1.340 121.986 120.500 0.244 0.000 3.076 46 R HA 0.694 5.034 4.340 0.001 0.000 0.239 46 R C 1.459 177.834 176.300 0.124 0.000 1.392 46 R CA -1.079 55.161 56.100 0.234 0.000 1.044 46 R CB 0.772 31.205 30.300 0.223 0.000 1.389 46 R HN 0.571 nan 8.270 nan 0.000 0.498 47 G N -0.463 108.396 108.800 0.099 0.000 2.727 47 G HA2 0.019 3.979 3.960 0.001 0.000 0.203 47 G HA3 0.019 3.979 3.960 0.001 0.000 0.203 47 G C 0.237 175.170 174.900 0.055 0.000 1.117 47 G CA 0.083 45.222 45.100 0.065 0.000 0.817 47 G HN 0.406 nan 8.290 nan 0.000 0.553 48 N N 1.342 120.076 118.700 0.056 0.000 2.726 48 N HA 0.119 4.859 4.740 0.001 0.000 0.253 48 N C -0.313 175.223 175.510 0.043 0.000 1.530 48 N CA 0.094 53.170 53.050 0.043 0.000 0.772 48 N CB 1.461 39.968 38.487 0.033 0.000 1.220 48 N HN 0.346 nan 8.380 nan 0.000 0.508 49 D N 0.288 120.720 120.400 0.054 0.000 2.271 49 D HA -0.073 4.567 4.640 0.001 0.000 0.207 49 D C 1.221 177.537 176.300 0.028 0.000 0.983 49 D CA 1.125 55.154 54.000 0.049 0.000 0.878 49 D CB 0.146 40.988 40.800 0.069 0.000 0.920 49 D HN 0.501 nan 8.370 nan 0.000 0.479 50 G N -0.392 108.424 108.800 0.027 0.000 2.752 50 G HA2 0.273 4.234 3.960 0.001 0.000 0.234 50 G HA3 0.273 4.234 3.960 0.001 0.000 0.234 50 G C 0.556 175.464 174.900 0.015 0.000 1.367 50 G CA 0.221 45.332 45.100 0.018 0.000 0.879 50 G HN 1.431 nan 8.290 nan 0.000 0.563 51 G N -2.603 106.200 108.800 0.005 0.000 2.880 51 G HA2 0.410 4.371 3.960 0.001 0.000 0.617 51 G HA3 0.410 4.371 3.960 0.001 0.000 0.617 51 G C 1.267 176.173 174.900 0.010 0.000 1.493 51 G CA 0.868 45.968 45.100 0.000 0.000 0.916 51 G HN 2.469 nan 8.290 nan 0.000 0.553 52 G N -0.596 108.211 108.800 0.012 0.000 2.707 52 G HA2 0.623 4.584 3.960 0.001 0.000 0.198 52 G HA3 0.623 4.584 3.960 0.001 0.000 0.198 52 G C 1.121 176.047 174.900 0.044 0.000 1.065 52 G CA 1.331 46.454 45.100 0.038 0.000 0.763 52 G HN 1.629 nan 8.290 nan 0.000 0.625 53 G N 0.316 109.136 108.800 0.034 0.000 2.873 53 G HA2 0.455 4.416 3.960 0.001 0.000 0.170 53 G HA3 0.455 4.416 3.960 0.001 0.000 0.170 53 G C 0.135 175.054 174.900 0.032 0.000 1.608 53 G CA 0.853 45.974 45.100 0.035 0.000 1.084 53 G HN 0.725 nan 8.290 nan 0.000 0.563 54 T N -3.359 111.212 114.554 0.027 0.000 2.906 54 T HA 0.636 4.986 4.350 0.001 0.000 0.295 54 T C -0.394 174.324 174.700 0.029 0.000 1.075 54 T CA -0.425 61.695 62.100 0.033 0.000 1.005 54 T CB 1.833 70.721 68.868 0.034 0.000 1.136 54 T HN 0.609 nan 8.240 nan 0.000 0.498 58 I N 3.479 123.877 120.570 -0.288 0.000 2.569 58 I HA 0.823 4.993 4.170 0.001 0.000 0.296 58 I C -0.952 175.038 176.117 -0.211 0.000 1.028 58 I CA -0.130 60.843 61.300 -0.545 0.000 1.082 58 I CB 1.950 39.205 38.000 -1.242 0.000 1.264 58 I HN 0.956 nan 8.210 nan 0.000 0.429 59 Q N 5.200 124.927 119.800 -0.122 0.000 2.426 59 Q HA 0.322 4.663 4.340 0.001 0.000 0.278 59 Q C -1.375 174.603 176.000 -0.036 0.000 1.007 59 Q CA -0.819 54.947 55.803 -0.062 0.000 0.850 59 Q CB 1.752 30.475 28.738 -0.024 0.000 1.427 59 Q HN 0.708 nan 8.270 nan 0.000 0.391 60 D N 0.379 120.753 120.400 -0.044 0.000 2.723 60 D HA -0.155 4.485 4.640 0.001 0.000 0.236 60 D C 0.126 176.422 176.300 -0.007 0.000 1.138 60 D CA 1.614 55.599 54.000 -0.024 0.000 0.676 60 D CB -1.338 39.455 40.800 -0.010 0.000 1.069 60 D HN 0.794 nan 8.370 nan 0.000 0.430 61 G N -0.421 108.375 108.800 -0.006 0.000 2.557 61 G HA2 0.415 4.376 3.960 0.001 0.000 0.292 61 G HA3 0.415 4.376 3.960 0.001 0.000 0.292 61 G C 1.235 176.124 174.900 -0.017 0.000 1.237 61 G CA 0.256 45.355 45.100 -0.003 0.000 0.978 61 G HN 0.115 nan 8.290 nan 0.000 0.498 62 T N -3.425 111.109 114.554 -0.034 0.000 3.067 62 T HA 0.034 4.384 4.350 0.001 0.000 0.261 62 T C 1.779 176.419 174.700 -0.100 0.000 1.110 62 T CA 1.629 63.705 62.100 -0.041 0.000 1.113 62 T CB 0.107 68.956 68.868 -0.031 0.000 0.917 62 T HN 0.327 nan 8.240 nan 0.000 0.499 63 T N 0.447 114.874 114.554 -0.212 0.000 3.056 63 T HA 0.377 4.728 4.350 0.001 0.000 0.243 63 T C -0.364 173.995 174.700 -0.569 0.000 0.995 63 T CA -0.030 61.789 62.100 -0.468 0.000 1.091 63 T CB 0.068 68.473 68.868 -0.772 0.000 0.990 63 T HN 0.290 nan 8.240 nan 0.000 0.464 64 F N 1.964 121.921 119.950 0.012 0.000 2.426 64 F HA 0.492 5.020 4.527 0.001 0.000 0.348 64 F C 1.204 176.984 175.800 -0.033 0.000 1.124 64 F CA -1.850 56.157 58.000 0.012 0.000 1.008 64 F CB 1.466 40.473 39.000 0.011 0.000 1.139 64 F HN 0.019 nan 8.300 nan 0.000 0.452 65 E N 1.609 121.886 120.200 0.128 0.000 2.072 65 E HA -0.083 4.267 4.350 0.001 0.000 0.190 65 E C 0.079 176.624 176.600 -0.093 0.000 0.982 65 E CA 1.079 57.470 56.400 -0.014 0.000 0.803 65 E CB 0.421 30.084 29.700 -0.062 0.000 0.755 65 E HN 0.379 nan 8.360 nan 0.000 0.453 66 K N -1.075 119.312 120.400 -0.021 0.000 2.557 66 K HA 0.549 4.869 4.320 0.001 0.000 0.261 66 K C -1.257 175.405 176.600 0.103 0.000 0.932 66 K CA -0.043 56.219 56.287 -0.041 0.000 0.829 66 K CB 2.083 34.431 32.500 -0.252 0.000 1.358 66 K HN 0.140 nan 8.250 nan 0.000 0.430 67 G N 0.099 108.922 108.800 0.039 0.000 2.601 67 G HA2 0.631 4.591 3.960 0.001 0.000 0.291 67 G HA3 0.631 4.591 3.960 0.001 0.000 0.291 67 G C -1.317 173.647 174.900 0.106 0.000 1.456 67 G CA -0.264 44.858 45.100 0.037 0.000 0.804 67 G HN 0.790 nan 8.290 nan 0.000 0.499 68 G N -1.469 107.411 108.800 0.134 0.000 2.742 68 G HA2 0.674 4.634 3.960 0.001 0.000 0.296 68 G HA3 0.674 4.634 3.960 0.001 0.000 0.296 68 G C -1.769 173.178 174.900 0.079 0.000 1.436 68 G CA -0.438 44.767 45.100 0.175 0.000 0.928 68 G HN 1.270 nan 8.290 nan 0.000 0.520 69 V N 2.513 122.451 119.914 0.041 0.000 2.482 69 V HA 0.529 4.650 4.120 0.001 0.000 0.295 69 V C -0.560 175.507 176.094 -0.046 0.000 1.026 69 V CA -1.112 61.141 62.300 -0.078 0.000 0.856 69 V CB 1.571 33.251 31.823 -0.239 0.000 1.001 69 V HN 0.793 nan 8.190 nan 0.000 0.424 70 N N 3.373 122.057 118.700 -0.027 0.000 2.272 70 N HA 0.678 5.419 4.740 0.001 0.000 0.305 70 N C -1.812 173.701 175.510 0.005 0.000 1.103 70 N CA -0.280 52.766 53.050 -0.007 0.000 0.791 70 N CB 2.656 41.143 38.487 0.000 0.000 1.356 70 N HN 0.377 nan 8.380 nan 0.000 0.486 71 V N 1.632 121.552 119.914 0.010 0.000 2.487 71 V HA 0.483 4.603 4.120 0.001 0.000 0.298 71 V C -0.476 175.629 176.094 0.018 0.000 1.028 71 V CA -0.506 61.808 62.300 0.024 0.000 0.860 71 V CB 1.575 33.410 31.823 0.021 0.000 0.991 71 V HN 0.698 nan 8.190 nan 0.000 0.427 72 S N 3.111 118.818 115.700 0.011 0.000 2.536 72 S HA 0.823 5.294 4.470 0.001 0.000 0.287 72 S C -0.891 173.675 174.600 -0.056 0.000 1.101 72 S CA -0.570 57.622 58.200 -0.013 0.000 0.950 72 S CB 2.167 65.356 63.200 -0.018 0.000 1.056 72 S HN 0.449 nan 8.310 nan 0.000 0.481 73 V N 2.514 122.379 119.914 -0.082 0.000 2.709 73 V HA 0.764 4.885 4.120 0.001 0.000 0.308 73 V C -0.800 175.143 176.094 -0.251 0.000 1.062 73 V CA -0.667 61.509 62.300 -0.207 0.000 0.901 73 V CB 1.883 33.688 31.823 -0.030 0.000 1.003 73 V HN 0.637 nan 8.190 nan 0.000 0.425 74 V N 5.349 124.935 119.914 -0.548 0.000 2.760 74 V HA 0.704 4.825 4.120 0.001 0.000 0.309 74 V C -2.066 173.547 176.094 -0.801 0.000 1.077 74 V CA -0.358 61.673 62.300 -0.448 0.000 0.910 74 V CB 2.259 33.902 31.823 -0.301 0.000 1.008 74 V HN 0.764 nan 8.190 nan 0.000 0.424 75 Y N 4.758 124.755 120.300 -0.505 0.000 2.350 75 Y HA 0.909 5.460 4.550 0.001 0.000 0.338 75 Y C 0.651 176.130 175.900 -0.702 0.000 0.961 75 Y CA 0.332 58.058 58.100 -0.622 0.000 1.100 75 Y CB 2.370 40.655 38.460 -0.291 0.000 1.179 75 Y HN 0.970 nan 8.280 nan 0.000 0.454 76 G N 1.610 109.834 108.800 -0.961 0.000 2.677 76 G HA2 0.559 4.519 3.960 0.001 0.000 0.283 76 G HA3 0.559 4.519 3.960 0.001 0.000 0.283 76 G C -1.789 172.920 174.900 -0.318 0.000 1.221 76 G CA -0.893 43.875 45.100 -0.554 0.000 0.851 76 G HN 0.374 nan 8.290 nan 0.000 0.504 77 Q N -0.524 119.357 119.800 0.135 0.000 2.345 77 Q HA 0.531 4.871 4.340 0.001 0.000 0.275 77 Q C -1.308 174.863 176.000 0.286 0.000 1.063 77 Q CA -0.629 55.314 55.803 0.233 0.000 0.819 77 Q CB 3.078 31.870 28.738 0.090 0.000 1.356 77 Q HN 0.378 nan 8.270 nan 0.000 0.418 78 L N 2.109 123.445 121.223 0.189 0.000 2.272 78 L HA 0.402 4.742 4.340 0.001 0.000 0.289 78 L C 0.403 177.303 176.870 0.050 0.000 1.032 78 L CA -0.514 54.354 54.840 0.048 0.000 0.810 78 L CB 1.398 43.437 42.059 -0.033 0.000 1.205 78 L HN 0.680 nan 8.230 nan 0.000 0.422 79 S N 2.636 118.357 115.700 0.036 0.000 2.614 79 S HA 0.323 4.794 4.470 0.001 0.000 0.265 79 S C -1.908 172.705 174.600 0.021 0.000 1.303 79 S CA -1.103 57.116 58.200 0.031 0.000 1.000 79 S CB 1.115 64.331 63.200 0.026 0.000 0.935 79 S HN 0.386 nan 8.310 nan 0.000 0.551 80 P HA -0.043 nan 4.420 nan 0.000 0.218 80 P C 1.446 178.751 177.300 0.008 0.000 1.148 80 P CA 1.794 64.904 63.100 0.018 0.000 0.822 80 P CB -0.201 31.509 31.700 0.018 0.000 0.784 81 A N -0.120 122.703 122.820 0.006 0.000 1.898 81 A HA -0.041 4.280 4.320 0.001 0.000 0.216 81 A C 2.299 179.878 177.584 -0.009 0.000 1.181 81 A CA 1.834 53.871 52.037 -0.001 0.000 0.620 81 A CB -1.526 17.475 19.000 0.001 0.000 0.819 81 A HN 0.183 nan 8.150 nan 0.000 0.442 82 A N -0.413 122.401 122.820 -0.010 0.000 1.902 82 A HA -0.009 4.311 4.320 0.001 0.000 0.217 82 A C 2.217 179.780 177.584 -0.034 0.000 1.181 82 A CA 1.810 53.831 52.037 -0.027 0.000 0.623 82 A CB -0.971 18.008 19.000 -0.035 0.000 0.818 82 A HN 0.391 nan 8.150 nan 0.000 0.443 83 V N -0.287 119.615 119.914 -0.020 0.000 2.343 83 V HA -0.233 3.888 4.120 0.001 0.000 0.247 83 V C 2.802 178.887 176.094 -0.015 0.000 1.051 83 V CA 2.329 64.620 62.300 -0.014 0.000 1.036 83 V CB -0.911 30.918 31.823 0.010 0.000 0.654 83 V HN 0.673 nan 8.190 nan 0.000 0.451 84 S N -0.422 115.270 115.700 -0.012 0.000 2.383 84 S HA -0.064 4.407 4.470 0.001 0.000 0.229 84 S C 1.242 175.827 174.600 -0.025 0.000 1.030 84 S CA 0.979 59.170 58.200 -0.015 0.000 1.002 84 S CB -0.339 62.854 63.200 -0.011 0.000 0.829 84 S HN 0.667 nan 8.310 nan 0.000 0.467 88 A N 1.532 124.288 122.820 -0.106 0.000 2.070 88 A HA -0.144 4.176 4.320 0.001 0.000 0.220 88 A C 1.120 178.576 177.584 -0.214 0.000 1.159 88 A CA 1.860 53.819 52.037 -0.130 0.000 0.656 88 A CB -0.222 18.717 19.000 -0.100 0.000 0.800 88 A HN 0.272 nan 8.150 nan 0.000 0.453 89 D N -1.297 118.901 120.400 -0.338 0.000 2.369 89 D HA 0.084 4.725 4.640 0.001 0.000 0.211 89 D C -0.395 175.278 176.300 -1.045 0.000 1.077 89 D CA 0.313 53.948 54.000 -0.608 0.000 0.842 89 D CB 0.106 40.500 40.800 -0.675 0.000 0.947 89 D HN 0.497 nan 8.370 nan 0.000 0.509 90 H N 0.856 119.690 119.070 -0.392 0.000 2.991 90 H HA 0.111 4.667 4.556 0.001 0.000 0.304 90 H C 1.145 176.306 175.328 -0.279 0.000 1.040 90 H CA -0.238 55.506 56.048 -0.506 0.000 1.410 90 H CB 1.543 30.811 29.762 -0.822 0.000 1.529 90 H HN 0.034 nan 8.280 nan 0.000 0.509 91 K N 1.440 121.745 120.400 -0.158 0.000 2.286 91 K HA -0.122 4.199 4.320 0.001 0.000 0.203 91 K C 0.250 176.816 176.600 -0.056 0.000 1.045 91 K CA 1.439 57.668 56.287 -0.097 0.000 0.935 91 K CB 0.332 32.778 32.500 -0.090 0.000 0.737 91 K HN 0.192 nan 8.250 nan 0.000 0.460 92 N N 0.373 119.050 118.700 -0.038 0.000 2.184 92 N HA 0.051 4.791 4.740 0.001 0.000 0.206 92 N C -0.602 174.933 175.510 0.041 0.000 1.151 92 N CA -0.233 52.813 53.050 -0.007 0.000 0.878 92 N CB 0.444 38.912 38.487 -0.032 0.000 1.014 92 N HN 0.109 nan 8.380 nan 0.000 0.512 93 L N 2.859 124.114 121.223 0.054 0.000 2.456 93 L HA 0.150 4.490 4.340 0.001 0.000 0.277 93 L C -0.221 176.680 176.870 0.052 0.000 1.124 93 L CA 0.328 55.221 54.840 0.089 0.000 0.880 93 L CB -0.005 42.101 42.059 0.077 0.000 1.192 93 L HN -0.169 nan 8.230 nan 0.000 0.463 94 R N 4.210 124.747 120.500 0.063 0.000 2.494 94 R HA 0.207 4.548 4.340 0.001 0.000 0.305 94 R C 0.676 177.008 176.300 0.054 0.000 0.959 94 R CA -0.838 55.290 56.100 0.046 0.000 0.864 94 R CB 1.636 31.961 30.300 0.043 0.000 1.159 94 R HN 0.634 nan 8.270 nan 0.000 0.446 95 L N 3.831 125.079 121.223 0.040 0.000 2.013 95 L HA -0.062 4.278 4.340 0.001 0.000 0.212 95 L C -1.178 175.722 176.870 0.050 0.000 1.073 95 L CA 2.024 56.889 54.840 0.042 0.000 0.753 95 L CB -1.220 40.856 42.059 0.029 0.000 0.890 95 L HN 0.544 nan 8.230 nan 0.000 0.432 108 G N 0.229 109.058 108.800 0.049 0.000 2.572 108 G HA2 0.533 4.493 3.960 0.001 0.000 0.261 108 G HA3 0.533 4.493 3.960 0.001 0.000 0.261 108 G C -0.659 174.284 174.900 0.072 0.000 1.197 108 G CA -0.492 44.643 45.100 0.058 0.000 0.870 108 G HN 0.439 nan 8.290 nan 0.000 0.548 109 V N 0.649 120.614 119.914 0.085 0.000 2.604 109 V HA 0.520 4.640 4.120 0.001 0.000 0.305 109 V C -0.041 176.117 176.094 0.106 0.000 1.043 109 V CA -1.078 61.284 62.300 0.103 0.000 0.888 109 V CB 1.633 33.523 31.823 0.110 0.000 0.995 109 V HN 0.790 nan 8.190 nan 0.000 0.429 110 K N 5.460 125.906 120.400 0.077 0.000 2.258 110 K HA 0.515 4.835 4.320 0.001 0.000 0.264 110 K C -0.816 175.637 176.600 -0.246 0.000 1.007 110 K CA 0.101 56.339 56.287 -0.082 0.000 0.941 110 K CB 0.856 33.310 32.500 -0.077 0.000 0.966 110 K HN 0.633 nan 8.250 nan 0.000 0.480 111 F N -0.034 119.475 119.950 -0.735 0.000 2.662 111 F HA 0.657 5.185 4.527 0.001 0.000 0.312 111 F C -1.679 173.496 175.800 -1.042 0.000 1.113 111 F CA -1.544 55.889 58.000 -0.946 0.000 0.951 111 F CB 0.977 39.502 39.000 -0.793 0.000 1.344 111 F HN 0.411 nan 8.300 nan 0.000 0.462 112 F N 1.448 120.741 119.950 -1.096 0.000 2.588 112 F HA 0.917 5.444 4.527 0.001 0.000 0.310 112 F C -1.460 173.918 175.800 -0.703 0.000 1.082 112 F CA -0.710 56.716 58.000 -0.957 0.000 0.929 112 F CB 1.945 40.626 39.000 -0.532 0.000 1.254 112 F HN 1.078 nan 8.300 nan 0.000 0.455 113 A N 2.999 124.887 122.820 -1.554 0.000 2.604 113 A HA 0.811 5.131 4.320 0.001 0.000 0.295 113 A C -1.424 175.545 177.584 -1.025 0.000 1.067 113 A CA -0.185 51.292 52.037 -0.934 0.000 0.683 113 A CB 0.774 19.576 19.000 -0.329 0.000 1.281 113 A HN 1.814 nan 8.150 nan 0.000 0.407 114 C N -0.557 118.480 119.300 -0.438 0.000 3.285 114 C HA 1.054 5.515 4.460 0.001 0.000 0.325 114 C C 0.011 175.017 174.990 0.026 0.000 1.304 114 C CA 0.079 58.968 59.018 -0.215 0.000 1.319 114 C CB 1.181 28.867 27.740 -0.090 0.000 1.640 114 C HN 2.594 nan 8.230 nan 0.000 0.477 115 G N 0.502 109.338 108.800 0.059 0.000 2.489 115 G HA2 0.598 4.559 3.960 0.001 0.000 0.291 115 G HA3 0.598 4.559 3.960 0.001 0.000 0.291 115 G C -2.384 172.590 174.900 0.123 0.000 1.487 115 G CA -0.521 44.659 45.100 0.134 0.000 0.795 115 G HN 1.516 nan 8.290 nan 0.000 0.513 116 L N 1.190 122.524 121.223 0.185 0.000 2.329 116 L HA 0.857 5.197 4.340 0.001 0.000 0.279 116 L C 0.380 177.296 176.870 0.078 0.000 1.014 116 L CA -0.419 54.514 54.840 0.156 0.000 0.814 116 L CB 1.899 44.137 42.059 0.299 0.000 1.257 116 L HN 0.937 nan 8.230 nan 0.000 0.424 120 I N 5.746 126.001 120.570 -0.525 0.000 2.499 120 I HA 0.545 4.716 4.170 0.001 0.000 0.288 120 I C -0.771 175.161 176.117 -0.310 0.000 1.048 120 I CA -0.347 60.760 61.300 -0.323 0.000 1.062 120 I CB 1.931 39.788 38.000 -0.239 0.000 1.238 120 I HN 0.788 nan 8.210 nan 0.000 0.426 121 H N 5.731 124.876 119.070 0.124 0.000 2.685 121 H HA 0.413 4.970 4.556 0.001 0.000 0.307 121 H C -2.437 173.044 175.328 0.255 0.000 1.017 121 H CA -1.616 54.538 56.048 0.178 0.000 1.237 121 H CB 1.419 31.290 29.762 0.182 0.000 1.409 121 H HN 0.251 nan 8.280 nan 0.000 0.488 122 P HA -0.057 nan 4.420 nan 0.000 0.272 122 P C 0.775 178.143 177.300 0.113 0.000 1.223 122 P CA -0.229 63.035 63.100 0.273 0.000 0.784 122 P CB 1.357 33.174 31.700 0.195 0.000 0.923 123 V N 0.506 120.436 119.914 0.025 0.000 2.307 123 V HA -0.129 3.992 4.120 0.001 0.000 0.245 123 V C 1.190 177.222 176.094 -0.102 0.000 1.045 123 V CA 1.535 63.834 62.300 -0.002 0.000 1.024 123 V CB -0.817 31.014 31.823 0.013 0.000 0.651 123 V HN 0.665 nan 8.190 nan 0.000 0.449 124 N N 1.432 120.045 118.700 -0.145 0.000 2.442 124 N HA 0.061 4.801 4.740 0.001 0.000 0.265 124 N C -1.521 173.825 175.510 -0.275 0.000 1.138 124 N CA -1.584 51.254 53.050 -0.353 0.000 0.956 124 N CB 1.722 40.148 38.487 -0.101 0.000 1.067 124 N HN 0.142 nan 8.380 nan 0.000 0.474 125 P HA -0.136 nan 4.420 nan 0.000 0.223 125 P C 0.606 177.858 177.300 -0.079 0.000 1.144 125 P CA 1.241 64.171 63.100 -0.284 0.000 0.783 125 P CB 0.174 31.637 31.700 -0.394 0.000 0.771 126 H N -0.320 118.850 119.070 0.166 0.000 2.529 126 H HA 0.254 4.811 4.556 0.001 0.000 0.277 126 H C 1.023 176.484 175.328 0.222 0.000 0.999 126 H CA 0.398 56.653 56.048 0.345 0.000 1.256 126 H CB 0.087 29.989 29.762 0.234 0.000 1.402 126 H HN 0.139 nan 8.280 nan 0.000 0.566 127 A N 2.669 125.594 122.820 0.176 0.000 2.303 127 A HA 0.435 4.756 4.320 0.001 0.000 0.317 127 A C -2.214 175.451 177.584 0.135 0.000 1.149 127 A CA -1.432 50.669 52.037 0.108 0.000 0.822 127 A CB 0.973 19.989 19.000 0.027 0.000 1.131 127 A HN -0.011 nan 8.150 nan 0.000 0.493 128 P HA 0.340 nan 4.420 nan 0.000 0.287 128 P C -0.343 177.114 177.300 0.261 0.000 1.270 128 P CA -0.198 63.009 63.100 0.178 0.000 0.844 128 P CB 1.278 33.069 31.700 0.152 0.000 1.068 129 T N 1.031 115.684 114.554 0.164 0.000 2.899 129 T HA 0.375 4.725 4.350 0.001 0.000 0.295 129 T C 0.162 174.873 174.700 0.019 0.000 1.033 129 T CA 0.566 62.724 62.100 0.097 0.000 1.084 129 T CB 0.167 69.097 68.868 0.102 0.000 0.979 129 T HN 0.467 nan 8.240 nan 0.000 0.532 130 T N 1.708 116.162 114.554 -0.166 0.000 2.909 130 T HA 0.539 4.890 4.350 0.001 0.000 0.299 130 T C -1.709 172.799 174.700 -0.321 0.000 1.073 130 T CA -0.705 61.272 62.100 -0.205 0.000 0.999 130 T CB 0.741 69.374 68.868 -0.392 0.000 1.098 130 T HN 0.659 nan 8.240 nan 0.000 0.477 131 H N 1.538 120.495 119.070 -0.189 0.000 2.637 131 H HA 0.797 5.354 4.556 0.001 0.000 0.363 131 H C -0.844 174.363 175.328 -0.202 0.000 1.131 131 H CA -0.584 55.343 56.048 -0.201 0.000 1.183 131 H CB 1.878 31.530 29.762 -0.184 0.000 1.637 131 H HN 0.592 nan 8.280 nan 0.000 0.531 132 L N 2.606 123.728 121.223 -0.167 0.000 2.472 132 L HA 0.579 4.919 4.340 0.001 0.000 0.260 132 L C -1.633 175.042 176.870 -0.324 0.000 0.963 132 L CA -0.591 54.078 54.840 -0.286 0.000 0.829 132 L CB 1.764 43.575 42.059 -0.413 0.000 1.348 132 L HN 0.667 nan 8.230 nan 0.000 0.408 133 N N 2.951 121.327 118.700 -0.541 0.000 2.493 133 N HA 0.370 5.111 4.740 0.001 0.000 0.279 133 N C -2.321 172.710 175.510 -0.797 0.000 1.082 133 N CA -0.262 52.523 53.050 -0.441 0.000 0.963 133 N CB 1.676 40.013 38.487 -0.250 0.000 1.627 133 N HN 0.514 nan 8.380 nan 0.000 0.499 134 Y N 2.045 122.286 120.300 -0.098 0.000 2.386 134 Y HA 0.516 5.066 4.550 0.001 0.000 0.334 134 Y C 0.242 176.227 175.900 0.141 0.000 1.002 134 Y CA -0.688 57.384 58.100 -0.048 0.000 1.068 134 Y CB 1.603 39.927 38.460 -0.227 0.000 1.203 134 Y HN 0.495 nan 8.280 nan 0.000 0.443 135 R N 1.238 121.946 120.500 0.346 0.000 2.764 135 R HA 0.743 5.084 4.340 0.001 0.000 0.270 135 R C -2.320 174.216 176.300 0.393 0.000 1.014 135 R CA -1.178 55.110 56.100 0.314 0.000 0.904 135 R CB 2.547 32.958 30.300 0.186 0.000 1.236 135 R HN 0.570 nan 8.270 nan 0.000 0.466 136 Y N 1.087 121.431 120.300 0.073 0.000 2.492 136 Y HA 0.671 5.221 4.550 0.001 0.000 0.346 136 Y C -2.061 173.739 175.900 -0.166 0.000 0.997 136 Y CA -1.555 56.440 58.100 -0.174 0.000 1.025 136 Y CB 2.189 40.478 38.460 -0.286 0.000 1.263 136 Y HN 0.677 nan 8.280 nan 0.000 0.454 137 F N 5.239 124.394 119.950 -1.325 0.000 2.578 137 F HA 0.626 5.154 4.527 0.001 0.000 0.311 137 F C -1.652 173.344 175.800 -1.340 0.000 1.094 137 F CA -0.466 56.794 58.000 -1.234 0.000 0.923 137 F CB 1.786 39.911 39.000 -1.459 0.000 1.230 137 F HN 0.619 nan 8.300 nan 0.000 0.450 138 E N 2.134 121.715 120.200 -1.031 0.000 2.335 138 E HA 0.493 4.843 4.350 0.001 0.000 0.280 138 E C -1.577 174.826 176.600 -0.330 0.000 0.918 138 E CA -1.080 55.078 56.400 -0.404 0.000 0.765 138 E CB 1.844 31.516 29.700 -0.046 0.000 1.218 138 E HN 0.558 nan 8.360 nan 0.000 0.425 139 T N -0.614 113.946 114.554 0.010 0.000 2.902 139 T HA 0.507 4.857 4.350 0.001 0.000 0.280 139 T C -0.586 174.305 174.700 0.318 0.000 0.992 139 T CA -0.645 61.503 62.100 0.080 0.000 1.015 139 T CB 0.655 69.631 68.868 0.181 0.000 1.044 139 T HN 0.461 nan 8.240 nan 0.000 0.520 140 W N 0.957 122.298 121.300 0.068 0.000 2.627 140 W HA 0.509 5.170 4.660 0.001 0.000 0.339 140 W C 0.242 176.799 176.519 0.063 0.000 1.058 140 W CA -1.617 55.762 57.345 0.057 0.000 1.223 140 W CB 0.434 29.919 29.460 0.042 0.000 1.389 140 W HN 0.798 nan 8.180 nan 0.000 0.541 141 N N 0.622 119.476 118.700 0.257 0.000 2.347 141 N HA -0.013 4.728 4.740 0.001 0.000 0.253 141 N C 1.281 176.873 175.510 0.138 0.000 1.274 141 N CA -0.558 52.584 53.050 0.154 0.000 0.941 141 N CB 0.814 39.355 38.487 0.089 0.000 1.200 141 N HN 0.284 nan 8.380 nan 0.000 0.514 142 Q N 0.648 120.507 119.800 0.097 0.000 2.197 142 Q HA -0.182 4.158 4.340 0.001 0.000 0.207 142 Q C 0.630 176.658 176.000 0.047 0.000 0.984 142 Q CA 1.339 57.190 55.803 0.081 0.000 0.869 142 Q CB -0.372 28.400 28.738 0.057 0.000 0.906 142 Q HN 0.706 nan 8.270 nan 0.000 0.426 143 D N -1.388 119.017 120.400 0.009 0.000 2.328 143 D HA 0.051 4.691 4.640 0.001 0.000 0.226 143 D C 1.078 177.300 176.300 -0.129 0.000 1.066 143 D CA 0.776 54.750 54.000 -0.043 0.000 0.861 143 D CB -0.046 40.728 40.800 -0.043 0.000 0.912 143 D HN 0.291 nan 8.370 nan 0.000 0.521 144 G N -0.444 108.265 108.800 -0.152 0.000 2.176 144 G HA2 -0.273 3.688 3.960 0.001 0.000 0.253 144 G HA3 -0.273 3.688 3.960 0.001 0.000 0.253 144 G C 0.423 174.925 174.900 -0.664 0.000 0.979 144 G CA 0.499 45.301 45.100 -0.496 0.000 0.641 144 G HN 0.663 nan 8.290 nan 0.000 0.530 145 T N 1.562 115.935 114.554 -0.301 0.000 2.882 145 T HA 0.562 4.912 4.350 0.001 0.000 0.287 145 T C -2.407 172.249 174.700 -0.072 0.000 1.014 145 T CA -1.220 60.751 62.100 -0.215 0.000 1.049 145 T CB 0.996 69.804 68.868 -0.099 0.000 1.001 145 T HN 0.018 nan 8.240 nan 0.000 0.525 146 P HA 0.158 nan 4.420 nan 0.000 0.267 146 P C -0.112 177.350 177.300 0.271 0.000 1.205 146 P CA 0.136 63.363 63.100 0.212 0.000 0.765 146 P CB 0.589 32.400 31.700 0.185 0.000 0.828 147 Q N 2.178 122.163 119.800 0.307 0.000 2.363 147 Q HA 0.107 4.447 4.340 0.001 0.000 0.192 147 Q C -0.228 175.937 176.000 0.276 0.000 0.994 147 Q CA 0.786 56.741 55.803 0.253 0.000 0.848 147 Q CB 0.296 29.162 28.738 0.213 0.000 0.987 147 Q HN 0.326 nan 8.270 nan 0.000 0.559 148 T N 2.311 117.015 114.554 0.250 0.000 2.771 148 T HA 0.427 4.778 4.350 0.001 0.000 0.281 148 T C -1.115 173.724 174.700 0.231 0.000 0.982 148 T CA -0.715 61.499 62.100 0.190 0.000 0.978 148 T CB 0.503 69.498 68.868 0.210 0.000 0.930 148 T HN 0.410 nan 8.240 nan 0.000 0.447 149 W N 2.628 124.013 121.300 0.143 0.000 3.062 149 W HA 0.752 5.413 4.660 0.001 0.000 0.336 149 W C -2.262 174.356 176.519 0.166 0.000 1.224 149 W CA -1.675 55.625 57.345 -0.074 0.000 1.159 149 W CB 0.891 30.326 29.460 -0.043 0.000 1.454 149 W HN 0.822 nan 8.180 nan 0.000 0.569 150 W N 0.337 121.804 121.300 0.278 0.000 3.057 150 W HA 0.701 5.361 4.660 0.001 0.000 0.328 150 W C -2.744 173.975 176.519 0.332 0.000 1.232 150 W CA -1.755 55.778 57.345 0.314 0.000 1.187 150 W CB 0.161 29.693 29.460 0.120 0.000 1.417 150 W HN 0.250 nan 8.180 nan 0.000 0.569 151 F N 1.554 122.010 119.950 0.844 0.000 2.556 151 F HA 0.936 5.464 4.527 0.001 0.000 0.327 151 F C 0.851 177.105 175.800 0.756 0.000 1.059 151 F CA -0.383 58.081 58.000 0.774 0.000 0.953 151 F CB 2.488 41.958 39.000 0.785 0.000 1.227 151 F HN 0.765 nan 8.300 nan 0.000 0.478 152 G N -0.552 108.660 108.800 0.687 0.000 2.684 152 G HA2 0.661 4.621 3.960 0.001 0.000 0.290 152 G HA3 0.661 4.621 3.960 0.001 0.000 0.290 152 G C -0.842 173.821 174.900 -0.395 0.000 1.425 152 G CA -0.277 44.876 45.100 0.089 0.000 0.822 152 G HN 1.174 nan 8.290 nan 0.000 0.482 153 G N -1.780 106.393 108.800 -1.046 0.000 2.302 153 G HA2 0.706 4.667 3.960 0.001 0.000 0.276 153 G HA3 0.706 4.667 3.960 0.001 0.000 0.276 153 G C 0.097 174.340 174.900 -1.095 0.000 1.316 153 G CA 0.965 45.512 45.100 -0.921 0.000 0.988 153 G HN 2.735 nan 8.290 nan 0.000 0.479 154 G N -1.868 106.345 108.800 -0.978 0.000 2.340 154 G HA2 0.695 4.656 3.960 0.001 0.000 0.282 154 G HA3 0.695 4.656 3.960 0.001 0.000 0.282 154 G C -0.543 174.134 174.900 -0.371 0.000 1.312 154 G CA 1.180 46.032 45.100 -0.413 0.000 0.942 154 G HN 2.745 nan 8.290 nan 0.000 0.495 155 A N -0.451 122.322 122.820 -0.078 0.000 2.604 155 A HA 0.914 5.234 4.320 0.001 0.000 0.295 155 A C -1.128 176.551 177.584 0.157 0.000 1.067 155 A CA 0.567 52.627 52.037 0.039 0.000 0.683 155 A CB 1.954 21.093 19.000 0.231 0.000 1.281 155 A HN 2.127 nan 8.150 nan 0.000 0.407 156 D N -0.803 119.665 120.400 0.113 0.000 2.665 156 D HA 0.633 5.274 4.640 0.001 0.000 0.287 156 D C -1.247 174.859 176.300 -0.323 0.000 1.266 156 D CA -0.538 53.401 54.000 -0.101 0.000 0.830 156 D CB 0.748 41.492 40.800 -0.095 0.000 1.356 156 D HN 0.472 nan 8.370 nan 0.000 0.437 157 L N -0.428 120.533 121.223 -0.436 0.000 2.362 157 L HA 0.688 5.029 4.340 0.001 0.000 0.271 157 L C -0.708 176.080 176.870 -0.138 0.000 1.002 157 L CA -0.776 53.874 54.840 -0.318 0.000 0.818 157 L CB 2.493 44.284 42.059 -0.448 0.000 1.298 157 L HN 0.506 nan 8.230 nan 0.000 0.420 158 T N 2.901 117.426 114.554 -0.049 0.000 2.991 158 T HA 0.338 4.689 4.350 0.001 0.000 0.347 158 T C -2.574 172.118 174.700 -0.013 0.000 1.122 158 T CA -1.085 60.994 62.100 -0.035 0.000 1.062 158 T CB 1.279 70.144 68.868 -0.003 0.000 1.043 158 T HN 0.319 nan 8.240 nan 0.000 0.491 159 P HA 0.384 nan 4.420 nan 0.000 0.276 159 P C 0.170 177.429 177.300 -0.068 0.000 1.244 159 P CA -0.309 62.787 63.100 -0.006 0.000 0.801 159 P CB 1.654 33.362 31.700 0.014 0.000 1.006 160 S N 0.628 116.272 115.700 -0.093 0.000 2.440 160 S HA 0.111 4.582 4.470 0.001 0.000 0.194 160 S C 0.102 174.553 174.600 -0.249 0.000 0.952 160 S CA 0.578 58.628 58.200 -0.249 0.000 0.898 160 S CB -0.619 62.384 63.200 -0.329 0.000 0.875 160 S HN 0.433 nan 8.310 nan 0.000 0.581 161 Y N 1.918 122.158 120.300 -0.100 0.000 2.336 161 Y HA 0.476 5.027 4.550 0.001 0.000 0.335 161 Y C -0.150 175.633 175.900 -0.195 0.000 1.046 161 Y CA -1.399 56.612 58.100 -0.148 0.000 1.198 161 Y CB 0.307 38.692 38.460 -0.125 0.000 1.182 161 Y HN 0.144 nan 8.280 nan 0.000 0.502 162 L N 5.434 126.593 121.223 -0.107 0.000 2.290 162 L HA 0.371 4.711 4.340 0.001 0.000 0.284 162 L C -1.734 174.904 176.870 -0.387 0.000 1.078 162 L CA -0.732 54.017 54.840 -0.152 0.000 0.815 162 L CB -0.109 41.897 42.059 -0.089 0.000 1.162 162 L HN 0.422 nan 8.230 nan 0.000 0.435 163 Y N 3.830 124.183 120.300 0.090 0.000 2.376 163 Y HA 0.315 4.865 4.550 0.001 0.000 0.326 163 Y C 0.961 176.903 175.900 0.070 0.000 0.970 163 Y CA -0.633 57.514 58.100 0.079 0.000 1.248 163 Y CB 1.354 39.864 38.460 0.083 0.000 1.117 163 Y HN 0.662 nan 8.280 nan 0.000 0.476 164 E N 1.035 121.328 120.200 0.155 0.000 2.097 164 E HA -0.275 4.076 4.350 0.001 0.000 0.196 164 E C 1.877 178.568 176.600 0.153 0.000 1.000 164 E CA 1.758 58.233 56.400 0.124 0.000 0.804 164 E CB 0.078 29.830 29.700 0.086 0.000 0.740 164 E HN 0.818 nan 8.360 nan 0.000 0.454 165 E N 0.401 120.699 120.200 0.163 0.000 2.118 165 E HA -0.241 4.110 4.350 0.001 0.000 0.195 165 E C 1.028 177.722 176.600 0.157 0.000 0.992 165 E CA 1.433 57.916 56.400 0.139 0.000 0.804 165 E CB 0.050 29.816 29.700 0.111 0.000 0.741 165 E HN 0.199 nan 8.360 nan 0.000 0.458 166 D N -0.332 120.179 120.400 0.185 0.000 2.097 166 D HA -0.091 4.550 4.640 0.001 0.000 0.197 166 D C 1.863 178.307 176.300 0.240 0.000 0.984 166 D CA 1.353 55.467 54.000 0.189 0.000 0.826 166 D CB -0.741 40.174 40.800 0.191 0.000 0.973 166 D HN 0.362 nan 8.370 nan 0.000 0.460 167 G N 0.529 109.469 108.800 0.233 0.000 2.422 167 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 167 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 167 G C 1.560 176.706 174.900 0.411 0.000 1.146 167 G CA 0.555 45.839 45.100 0.306 0.000 0.769 167 G HN 0.282 nan 8.290 nan 0.000 0.547 168 Q N -0.740 119.227 119.800 0.278 0.000 2.084 168 Q HA -0.019 4.321 4.340 0.001 0.000 0.202 168 Q C 2.458 178.609 176.000 0.251 0.000 0.978 168 Q CA 1.066 57.015 55.803 0.243 0.000 0.844 168 Q CB -0.231 28.600 28.738 0.154 0.000 0.898 168 Q HN 0.435 nan 8.270 nan 0.000 0.426 169 L N -0.186 121.175 121.223 0.230 0.000 2.056 169 L HA -0.113 4.227 4.340 0.001 0.000 0.207 169 L C 1.976 178.993 176.870 0.246 0.000 1.078 169 L CA 1.539 56.494 54.840 0.191 0.000 0.749 169 L CB -0.565 41.588 42.059 0.157 0.000 0.901 169 L HN 0.152 nan 8.230 nan 0.000 0.433 170 F N -0.318 119.740 119.950 0.180 0.000 2.069 170 F HA -0.297 4.230 4.527 0.001 0.000 0.298 170 F C 2.649 178.599 175.800 0.251 0.000 1.113 170 F CA 2.122 60.249 58.000 0.213 0.000 1.214 170 F CB -0.337 38.752 39.000 0.148 0.000 0.978 170 F HN 0.254 nan 8.300 nan 0.000 0.474 171 H N -0.800 118.508 119.070 0.397 0.000 2.353 171 H HA -0.172 4.384 4.556 0.001 0.000 0.300 171 H C 2.170 177.520 175.328 0.037 0.000 1.090 171 H CA 1.784 58.004 56.048 0.285 0.000 1.327 171 H CB -0.461 29.500 29.762 0.332 0.000 1.383 171 H HN 0.314 nan 8.280 nan 0.000 0.508 172 Q N 1.133 121.015 119.800 0.136 0.000 2.061 172 Q HA -0.093 4.247 4.340 0.001 0.000 0.204 172 Q C 2.475 178.435 176.000 -0.066 0.000 0.984 172 Q CA 1.175 56.971 55.803 -0.011 0.000 0.846 172 Q CB -0.407 28.348 28.738 0.028 0.000 0.902 172 Q HN 0.423 nan 8.270 nan 0.000 0.421 173 L N -0.677 120.515 121.223 -0.052 0.000 2.141 173 L HA -0.169 4.171 4.340 0.001 0.000 0.209 173 L C 2.411 179.153 176.870 -0.213 0.000 1.094 173 L CA 1.124 55.881 54.840 -0.138 0.000 0.763 173 L CB -0.675 41.279 42.059 -0.176 0.000 0.908 173 L HN 0.423 nan 8.230 nan 0.000 0.437 174 H N -0.023 118.958 119.070 -0.149 0.000 2.428 174 H HA -0.136 4.421 4.556 0.001 0.000 0.296 174 H C 2.174 177.489 175.328 -0.022 0.000 1.062 174 H CA 1.215 57.225 56.048 -0.064 0.000 1.350 174 H CB 0.288 30.014 29.762 -0.060 0.000 1.403 174 H HN 0.290 nan 8.280 nan 0.000 0.533 175 K N 0.907 121.229 120.400 -0.130 0.000 2.057 175 K HA -0.138 4.183 4.320 0.001 0.000 0.207 175 K C 1.432 177.958 176.600 -0.124 0.000 1.049 175 K CA 1.645 57.713 56.287 -0.365 0.000 0.931 175 K CB 0.178 32.166 32.500 -0.853 0.000 0.714 175 K HN 0.099 nan 8.250 nan 0.000 0.440 176 D N 0.585 120.918 120.400 -0.111 0.000 2.149 176 D HA -0.155 4.486 4.640 0.001 0.000 0.198 176 D C 1.789 178.068 176.300 -0.035 0.000 0.990 176 D CA 1.346 55.305 54.000 -0.069 0.000 0.839 176 D CB -0.224 40.534 40.800 -0.071 0.000 0.948 176 D HN 0.387 nan 8.370 nan 0.000 0.460 177 A N 0.754 123.560 122.820 -0.022 0.000 1.877 177 A HA -0.118 4.203 4.320 0.001 0.000 0.216 177 A C 2.402 180.057 177.584 0.119 0.000 1.186 177 A CA 0.948 53.002 52.037 0.027 0.000 0.620 177 A CB -0.815 18.189 19.000 0.006 0.000 0.822 177 A HN 0.203 nan 8.150 nan 0.000 0.443 178 L N -0.554 120.749 121.223 0.135 0.000 2.141 178 L HA -0.150 4.190 4.340 0.001 0.000 0.209 178 L C 1.727 178.668 176.870 0.118 0.000 1.094 178 L CA 1.118 56.056 54.840 0.162 0.000 0.763 178 L CB -0.592 41.567 42.059 0.166 0.000 0.908 178 L HN 0.275 nan 8.230 nan 0.000 0.437 179 D N 0.332 120.765 120.400 0.054 0.000 2.309 179 D HA -0.140 4.501 4.640 0.001 0.000 0.212 179 D C 1.924 178.203 176.300 -0.035 0.000 0.968 179 D CA 0.928 54.934 54.000 0.011 0.000 0.882 179 D CB -0.008 40.784 40.800 -0.013 0.000 0.918 179 D HN 0.272 nan 8.370 nan 0.000 0.503 180 K N -0.420 119.931 120.400 -0.082 0.000 2.504 180 K HA -0.052 4.269 4.320 0.001 0.000 0.195 180 K C 1.258 177.583 176.600 -0.459 0.000 1.036 180 K CA 0.682 56.814 56.287 -0.259 0.000 0.984 180 K CB 0.257 32.557 32.500 -0.333 0.000 0.788 180 K HN 0.387 nan 8.250 nan 0.000 0.488 181 H N -1.382 117.678 119.070 -0.018 0.000 2.408 181 H HA 0.120 4.677 4.556 0.001 0.000 0.271 181 H C -0.193 175.127 175.328 -0.014 0.000 0.957 181 H CA 0.314 56.353 56.048 -0.014 0.000 1.170 181 H CB 1.065 30.819 29.762 -0.014 0.000 1.458 181 H HN 0.018 nan 8.280 nan 0.000 0.491 182 D N 0.526 120.982 120.400 0.093 0.000 2.484 182 D HA 0.003 4.644 4.640 0.001 0.000 0.206 182 D C 0.739 177.038 176.300 -0.001 0.000 1.322 182 D CA 0.035 54.053 54.000 0.030 0.000 0.913 182 D CB 1.131 41.946 40.800 0.025 0.000 1.559 182 D HN 0.176 nan 8.370 nan 0.000 0.565 183 T N 0.523 115.078 114.554 0.002 0.000 3.077 183 T HA 0.007 4.358 4.350 0.001 0.000 0.269 183 T C 1.531 176.231 174.700 0.001 0.000 1.146 183 T CA 0.999 63.106 62.100 0.011 0.000 1.091 183 T CB 0.030 68.906 68.868 0.013 0.000 0.892 183 T HN 0.321 nan 8.240 nan 0.000 0.533 184 A N 0.570 123.368 122.820 -0.037 0.000 2.178 184 A HA 0.450 4.771 4.320 0.001 0.000 0.211 184 A C 2.176 179.656 177.584 -0.173 0.000 1.157 184 A CA 0.074 52.069 52.037 -0.070 0.000 0.780 184 A CB -0.491 18.473 19.000 -0.059 0.000 0.828 184 A HN 0.544 nan 8.150 nan 0.000 0.476 185 L N -2.072 119.002 121.223 -0.248 0.000 2.044 185 L HA -0.134 4.207 4.340 0.001 0.000 0.205 185 L C 2.502 179.056 176.870 -0.528 0.000 1.075 185 L CA 1.633 56.101 54.840 -0.619 0.000 0.747 185 L CB -0.757 40.922 42.059 -0.634 0.000 0.903 185 L HN 0.548 nan 8.230 nan 0.000 0.435 186 Y N 1.735 121.903 120.300 -0.220 0.000 2.097 186 Y HA -0.184 4.366 4.550 0.001 0.000 0.282 186 Y C -0.438 175.489 175.900 0.045 0.000 1.152 186 Y CA 1.692 59.784 58.100 -0.013 0.000 1.136 186 Y CB -1.600 36.898 38.460 0.063 0.000 0.975 186 Y HN 0.087 nan 8.280 nan 0.000 0.498 187 P HA -0.188 nan 4.420 nan 0.000 0.217 187 P C 1.352 178.556 177.300 -0.159 0.000 1.148 187 P CA 2.156 65.150 63.100 -0.177 0.000 0.828 187 P CB -0.154 31.531 31.700 -0.025 0.000 0.783 188 R N -1.449 118.963 120.500 -0.147 0.000 2.080 188 R HA -0.000 4.340 4.340 0.001 0.000 0.222 188 R C 1.685 178.104 176.300 0.197 0.000 1.107 188 R CA 1.012 57.090 56.100 -0.037 0.000 0.980 188 R CB -0.356 29.887 30.300 -0.094 0.000 0.879 188 R HN 0.064 nan 8.270 nan 0.000 0.439 189 F N 1.723 121.653 119.950 -0.033 0.000 2.558 189 F HA 0.139 4.666 4.527 0.001 0.000 0.298 189 F C 0.975 176.821 175.800 0.076 0.000 1.119 189 F CA 0.134 58.169 58.000 0.057 0.000 1.451 189 F CB -0.698 38.354 39.000 0.087 0.000 1.091 189 F HN -0.096 nan 8.300 nan 0.000 0.563 190 K N 2.160 122.605 120.400 0.075 0.000 2.484 190 K HA -0.042 4.279 4.320 0.001 0.000 0.280 190 K C 0.146 176.897 176.600 0.251 0.000 1.013 190 K CA -0.079 56.237 56.287 0.049 0.000 1.029 190 K CB 0.389 32.733 32.500 -0.259 0.000 0.902 190 K HN 0.033 nan 8.250 nan 0.000 0.481 191 K N 5.020 125.570 120.400 0.251 0.000 2.447 191 K HA -0.065 4.256 4.320 0.001 0.000 0.281 191 K C 0.744 177.428 176.600 0.139 0.000 1.031 191 K CA 0.069 56.438 56.287 0.138 0.000 1.019 191 K CB 0.313 32.840 32.500 0.045 0.000 0.918 191 K HN 0.743 nan 8.250 nan 0.000 0.476 192 W N 1.988 123.335 121.300 0.079 0.000 2.904 192 W HA 0.033 4.694 4.660 0.001 0.000 0.265 192 W C 1.346 177.945 176.519 0.133 0.000 1.138 192 W CA -0.388 57.008 57.345 0.084 0.000 1.455 192 W CB -1.172 28.316 29.460 0.046 0.000 0.924 192 W HN 0.547 nan 8.180 nan 0.000 0.619 193 C N 2.805 121.517 119.300 -0.981 0.000 2.413 193 C HA -0.238 4.222 4.460 0.001 0.000 0.277 193 C C 2.423 177.398 174.990 -0.025 0.000 1.228 193 C CA 2.437 61.039 59.018 -0.694 0.000 1.731 193 C CB -1.087 26.066 27.740 -0.978 0.000 2.042 193 C HN 0.241 nan 8.230 nan 0.000 0.468 194 D N -0.113 120.212 120.400 -0.126 0.000 2.123 194 D HA -0.153 4.487 4.640 0.001 0.000 0.196 194 D C 2.120 178.506 176.300 0.142 0.000 0.992 194 D CA 1.531 55.516 54.000 -0.024 0.000 0.833 194 D CB -0.652 40.090 40.800 -0.097 0.000 0.954 194 D HN 0.744 nan 8.370 nan 0.000 0.455 195 E N -0.698 119.595 120.200 0.156 0.000 2.110 195 E HA -0.221 4.130 4.350 0.001 0.000 0.193 195 E C 2.032 178.824 176.600 0.320 0.000 0.988 195 E CA 0.596 57.136 56.400 0.234 0.000 0.804 195 E CB -0.110 29.713 29.700 0.204 0.000 0.745 195 E HN 0.259 nan 8.360 nan 0.000 0.458 196 Y N 0.092 120.528 120.300 0.226 0.000 2.114 196 Y HA -0.231 4.320 4.550 0.001 0.000 0.284 196 Y C 1.741 177.659 175.900 0.030 0.000 1.143 196 Y CA 1.834 60.040 58.100 0.176 0.000 1.135 196 Y CB -0.504 38.134 38.460 0.297 0.000 0.980 196 Y HN 0.066 nan 8.280 nan 0.000 0.499 197 F N -1.420 118.479 119.950 -0.085 0.000 2.269 197 F HA -0.202 4.325 4.527 0.001 0.000 0.301 197 F C 2.278 177.846 175.800 -0.385 0.000 1.082 197 F CA 1.575 59.333 58.000 -0.403 0.000 1.360 197 F CB -1.134 37.700 39.000 -0.277 0.000 1.041 197 F HN 0.210 nan 8.300 nan 0.000 0.512 198 Y N 0.489 120.763 120.300 -0.043 0.000 2.242 198 Y HA -0.155 4.395 4.550 0.001 0.000 0.291 198 Y C 2.004 177.870 175.900 -0.057 0.000 1.137 198 Y CA 1.277 59.365 58.100 -0.021 0.000 1.181 198 Y CB -0.502 37.969 38.460 0.018 0.000 0.989 198 Y HN 0.045 nan 8.280 nan 0.000 0.527 199 I N -0.290 120.127 120.570 -0.255 0.000 2.235 199 I HA -0.241 3.929 4.170 0.001 0.000 0.241 199 I C 2.472 178.388 176.117 -0.335 0.000 1.085 199 I CA 1.688 62.786 61.300 -0.336 0.000 1.378 199 I CB -0.990 36.912 38.000 -0.163 0.000 1.076 199 I HN 0.270 nan 8.210 nan 0.000 0.415 200 T N -1.875 112.410 114.554 -0.448 0.000 2.897 200 T HA -0.162 4.188 4.350 0.001 0.000 0.271 200 T C 0.688 175.338 174.700 -0.083 0.000 1.084 200 T CA 1.034 62.901 62.100 -0.387 0.000 1.123 200 T CB -0.804 67.661 68.868 -0.673 0.000 0.865 200 T HN 0.393 nan 8.240 nan 0.000 0.496 201 H N 0.117 119.053 119.070 -0.223 0.000 2.533 201 H HA 0.678 5.234 4.556 0.001 0.000 0.343 201 H C 0.094 175.319 175.328 -0.172 0.000 1.160 201 H CA -1.576 54.387 56.048 -0.142 0.000 1.218 201 H CB 1.458 31.188 29.762 -0.053 0.000 1.566 201 H HN -0.015 nan 8.280 nan 0.000 0.522 207 G N 0.770 109.471 108.800 -0.166 0.000 2.782 207 G HA2 0.491 4.451 3.960 0.001 0.000 0.304 207 G HA3 0.491 4.451 3.960 0.001 0.000 0.304 207 G C -0.328 174.539 174.900 -0.054 0.000 1.315 207 G CA -0.417 44.625 45.100 -0.097 0.000 0.791 207 G HN 0.401 nan 8.290 nan 0.000 0.519 208 I N -0.150 120.413 120.570 -0.011 0.000 3.443 208 I HA 0.348 4.518 4.170 0.001 0.000 0.277 208 I C 1.768 177.999 176.117 0.190 0.000 1.169 208 I CA 0.861 62.206 61.300 0.076 0.000 1.419 208 I CB 0.264 38.280 38.000 0.027 0.000 1.331 208 I HN 0.992 nan 8.210 nan 0.000 0.458 209 G N 1.022 109.861 108.800 0.064 0.000 2.528 209 G HA2 0.019 3.979 3.960 0.001 0.000 0.262 209 G HA3 0.019 3.979 3.960 0.001 0.000 0.262 209 G C 0.257 175.209 174.900 0.087 0.000 1.200 209 G CA -0.054 45.099 45.100 0.089 0.000 0.951 209 G HN 0.925 nan 8.290 nan 0.000 0.566 210 G N -1.489 107.420 108.800 0.181 0.000 2.591 210 G HA2 0.592 4.552 3.960 0.001 0.000 0.104 210 G HA3 0.592 4.552 3.960 0.001 0.000 0.104 210 G C -0.547 174.462 174.900 0.180 0.000 1.097 210 G CA 0.338 45.466 45.100 0.046 0.000 1.076 210 G HN 2.262 nan 8.290 nan 0.000 0.485 211 I N -2.680 117.976 120.570 0.143 0.000 2.892 211 I HA 0.961 5.132 4.170 0.001 0.000 0.306 211 I C -1.315 174.934 176.117 0.221 0.000 1.078 211 I CA -1.308 60.137 61.300 0.242 0.000 1.032 211 I CB 2.504 40.711 38.000 0.344 0.000 1.229 211 I HN 0.676 nan 8.210 nan 0.000 0.435 212 F N 5.310 125.274 119.950 0.023 0.000 2.635 212 F HA 0.741 5.269 4.527 0.001 0.000 0.314 212 F C -2.046 173.622 175.800 -0.220 0.000 1.119 212 F CA -1.064 56.830 58.000 -0.176 0.000 1.000 212 F CB 2.005 40.911 39.000 -0.158 0.000 1.278 212 F HN 0.615 nan 8.300 nan 0.000 0.446 213 F N 2.737 121.846 119.950 -1.401 0.000 2.631 213 F HA 0.825 5.352 4.527 0.001 0.000 0.308 213 F C -1.864 173.252 175.800 -1.139 0.000 1.097 213 F CA -0.761 56.453 58.000 -1.311 0.000 0.952 213 F CB 1.767 39.698 39.000 -1.782 0.000 1.307 213 F HN 0.432 nan 8.300 nan 0.000 0.450 214 D N 0.519 120.657 120.400 -0.438 0.000 2.622 214 D HA 0.261 4.901 4.640 0.001 0.000 0.255 214 D C -0.873 175.426 176.300 -0.002 0.000 1.246 214 D CA 0.038 53.914 54.000 -0.206 0.000 0.795 214 D CB 2.213 42.840 40.800 -0.288 0.000 1.369 214 D HN 0.824 nan 8.370 nan 0.000 0.425 215 D N 0.262 120.637 120.400 -0.043 0.000 2.811 215 D HA -0.298 4.343 4.640 0.001 0.000 0.231 215 D C -1.114 175.302 176.300 0.193 0.000 1.157 215 D CA 0.685 54.590 54.000 -0.159 0.000 0.716 215 D CB -1.483 39.101 40.800 -0.361 0.000 1.077 215 D HN 0.260 nan 8.370 nan 0.000 0.428 216 Y N 1.229 121.710 120.300 0.301 0.000 2.539 216 Y HA 0.358 4.908 4.550 0.001 0.000 0.352 216 Y C 0.444 176.589 175.900 0.409 0.000 1.004 216 Y CA -0.229 58.059 58.100 0.313 0.000 1.278 216 Y CB 0.410 39.058 38.460 0.313 0.000 1.136 216 Y HN 0.109 nan 8.280 nan 0.000 0.528 217 D N 1.251 121.504 120.400 -0.245 0.000 2.636 217 D HA 0.017 4.658 4.640 0.001 0.000 0.270 217 D C 0.291 176.357 176.300 -0.390 0.000 1.430 217 D CA -0.022 53.725 54.000 -0.422 0.000 0.796 217 D CB -0.454 39.947 40.800 -0.665 0.000 1.117 217 D HN 0.643 nan 8.370 nan 0.000 0.480 218 E N 0.324 120.201 120.200 -0.540 0.000 2.511 218 E HA 0.118 4.468 4.350 0.001 0.000 0.196 218 E C 0.427 176.953 176.600 -0.123 0.000 1.066 218 E CA 0.409 56.637 56.400 -0.286 0.000 0.871 218 E CB 0.447 30.027 29.700 -0.199 0.000 0.863 218 E HN 0.231 nan 8.360 nan 0.000 0.520 219 R N 0.187 120.645 120.500 -0.069 0.000 2.831 219 R HA 0.151 4.491 4.340 0.001 0.000 0.266 219 R C -0.853 175.572 176.300 0.208 0.000 1.051 219 R CA -0.943 55.200 56.100 0.071 0.000 0.943 219 R CB 0.913 31.251 30.300 0.063 0.000 1.228 219 R HN -0.074 nan 8.270 nan 0.000 0.467 220 D N 2.544 123.035 120.400 0.152 0.000 2.493 220 D HA -0.020 4.621 4.640 0.001 0.000 0.240 220 D C -1.345 175.015 176.300 0.101 0.000 1.142 220 D CA -1.145 52.940 54.000 0.141 0.000 0.872 220 D CB 1.085 41.927 40.800 0.070 0.000 1.173 220 D HN 0.174 nan 8.370 nan 0.000 0.467 221 P HA -0.201 nan 4.420 nan 0.000 0.219 221 P C 1.169 178.404 177.300 -0.108 0.000 1.146 221 P CA 1.092 64.100 63.100 -0.153 0.000 0.808 221 P CB 0.411 31.673 31.700 -0.729 0.000 0.779 222 Q N 0.852 120.596 119.800 -0.094 0.000 2.167 222 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 222 Q C 2.118 178.078 176.000 -0.067 0.000 0.970 222 Q CA 1.640 57.396 55.803 -0.077 0.000 0.855 222 Q CB -0.597 28.108 28.738 -0.055 0.000 0.911 222 Q HN 0.307 nan 8.270 nan 0.000 0.438 223 E N -0.569 119.604 120.200 -0.045 0.000 2.158 223 E HA -0.060 4.290 4.350 0.001 0.000 0.191 223 E C 1.835 178.344 176.600 -0.153 0.000 0.982 223 E CA 0.936 57.318 56.400 -0.030 0.000 0.823 223 E CB 0.003 29.724 29.700 0.035 0.000 0.766 223 E HN 0.425 nan 8.360 nan 0.000 0.468 224 I N 1.037 121.479 120.570 -0.214 0.000 2.394 224 I HA -0.243 3.928 4.170 0.001 0.000 0.251 224 I C 2.148 177.914 176.117 -0.585 0.000 1.136 224 I CA 0.739 61.788 61.300 -0.418 0.000 1.425 224 I CB -0.180 37.505 38.000 -0.525 0.000 1.079 224 I HN 0.119 nan 8.210 nan 0.000 0.425 225 L N 0.444 121.401 121.223 -0.444 0.000 2.012 225 L HA -0.198 4.142 4.340 0.001 0.000 0.210 225 L C 1.713 178.498 176.870 -0.142 0.000 1.073 225 L CA 1.094 55.794 54.840 -0.232 0.000 0.748 225 L CB -0.651 41.359 42.059 -0.081 0.000 0.891 225 L HN 0.159 nan 8.230 nan 0.000 0.431 229 E N 0.968 121.188 120.200 0.032 0.000 2.077 229 E HA -0.283 4.068 4.350 0.001 0.000 0.193 229 E C 1.492 178.148 176.600 0.093 0.000 0.989 229 E CA 2.015 58.488 56.400 0.123 0.000 0.800 229 E CB 0.037 29.774 29.700 0.063 0.000 0.746 229 E HN 0.660 nan 8.360 nan 0.000 0.452 230 D N 0.061 120.496 120.400 0.059 0.000 2.144 230 D HA -0.140 4.501 4.640 0.001 0.000 0.199 230 D C 2.020 178.329 176.300 0.014 0.000 0.984 230 D CA 0.886 54.925 54.000 0.065 0.000 0.834 230 D CB -0.446 40.446 40.800 0.152 0.000 0.955 230 D HN 0.295 nan 8.370 nan 0.000 0.465 231 C N 0.216 119.484 119.300 -0.054 0.000 2.446 231 C HA -0.105 4.355 4.460 0.001 0.000 0.277 231 C C 2.545 177.489 174.990 -0.077 0.000 1.275 231 C CA -0.052 58.918 59.018 -0.081 0.000 1.727 231 C CB -1.239 26.406 27.740 -0.158 0.000 2.010 231 C HN 0.201 nan 8.230 nan 0.000 0.486 232 F N 1.623 121.454 119.950 -0.199 0.000 2.126 232 F HA -0.152 4.375 4.527 0.001 0.000 0.299 232 F C 2.076 177.911 175.800 0.059 0.000 1.096 232 F CA 1.951 59.930 58.000 -0.035 0.000 1.255 232 F CB -0.596 38.360 39.000 -0.073 0.000 0.997 232 F HN 0.256 nan 8.300 nan 0.000 0.479 233 D N -0.491 120.029 120.400 0.201 0.000 2.378 233 D HA -0.034 4.607 4.640 0.001 0.000 0.222 233 D C 1.964 178.283 176.300 0.031 0.000 0.980 233 D CA 0.918 54.986 54.000 0.112 0.000 0.907 233 D CB -0.273 40.563 40.800 0.061 0.000 0.899 233 D HN 0.281 nan 8.370 nan 0.000 0.527 234 A N -0.564 122.218 122.820 -0.064 0.000 2.195 234 A HA 0.048 4.369 4.320 0.001 0.000 0.210 234 A C 1.684 179.138 177.584 -0.216 0.000 1.165 234 A CA -0.177 51.685 52.037 -0.291 0.000 0.806 234 A CB -0.342 18.217 19.000 -0.734 0.000 0.847 234 A HN 0.155 nan 8.150 nan 0.000 0.482 235 F N 0.784 120.695 119.950 -0.066 0.000 2.039 235 F HA -0.072 4.456 4.527 0.001 0.000 0.294 235 F C 1.861 177.780 175.800 0.197 0.000 1.130 235 F CA 1.761 59.840 58.000 0.132 0.000 1.189 235 F CB -0.410 38.728 39.000 0.230 0.000 0.983 235 F HN 0.133 nan 8.300 nan 0.000 0.471 236 L N 0.211 121.479 121.223 0.076 0.000 2.042 236 L HA -0.169 4.172 4.340 0.001 0.000 0.210 236 L C -0.538 176.313 176.870 -0.032 0.000 1.076 236 L CA 1.439 56.273 54.840 -0.009 0.000 0.749 236 L CB -2.037 40.107 42.059 0.143 0.000 0.893 236 L HN 0.160 nan 8.230 nan 0.000 0.432 237 P HA -0.124 nan 4.420 nan 0.000 0.220 237 P C 1.670 178.962 177.300 -0.013 0.000 1.148 237 P CA 1.553 64.646 63.100 -0.012 0.000 0.803 237 P CB 0.077 31.767 31.700 -0.018 0.000 0.782 238 S N -2.419 113.269 115.700 -0.021 0.000 2.371 238 S HA -0.098 4.373 4.470 0.001 0.000 0.219 238 S C 2.073 176.747 174.600 0.123 0.000 1.040 238 S CA 0.296 58.538 58.200 0.069 0.000 0.958 238 S CB -1.624 61.635 63.200 0.098 0.000 0.860 238 S HN -0.010 nan 8.310 nan 0.000 0.487 239 Y N 2.592 122.805 120.300 -0.144 0.000 2.200 239 Y HA 0.167 4.718 4.550 0.001 0.000 0.290 239 Y C 2.084 177.945 175.900 -0.065 0.000 1.137 239 Y CA 1.046 59.046 58.100 -0.168 0.000 1.163 239 Y CB -0.480 37.595 38.460 -0.642 0.000 0.988 239 Y HN 0.197 nan 8.280 nan 0.000 0.518 240 L N -1.302 119.879 121.223 -0.070 0.000 2.083 240 L HA -0.237 4.104 4.340 0.001 0.000 0.209 240 L C 2.251 179.079 176.870 -0.071 0.000 1.083 240 L CA 1.800 56.611 54.840 -0.048 0.000 0.752 240 L CB -0.991 41.085 42.059 0.028 0.000 0.899 240 L HN 0.165 nan 8.230 nan 0.000 0.433 241 T N 0.241 114.769 114.554 -0.043 0.000 2.746 241 T HA -0.132 4.218 4.350 0.001 0.000 0.267 241 T C 1.934 176.601 174.700 -0.054 0.000 1.039 241 T CA 1.295 63.377 62.100 -0.032 0.000 1.142 241 T CB -0.145 68.722 68.868 -0.002 0.000 0.866 241 T HN 0.175 nan 8.240 nan 0.000 0.444 242 I N 0.721 121.256 120.570 -0.060 0.000 2.163 242 I HA -0.146 4.025 4.170 0.001 0.000 0.240 242 I C 2.472 178.500 176.117 -0.148 0.000 1.081 242 I CA 0.967 62.224 61.300 -0.070 0.000 1.353 242 I CB -0.413 37.583 38.000 -0.008 0.000 1.054 242 I HN 0.074 nan 8.210 nan 0.000 0.407 243 V N 0.843 120.597 119.914 -0.267 0.000 2.407 243 V HA -0.292 3.828 4.120 0.001 0.000 0.248 243 V C 2.399 178.395 176.094 -0.163 0.000 1.055 243 V CA 1.773 63.919 62.300 -0.256 0.000 1.049 243 V CB -0.749 30.867 31.823 -0.345 0.000 0.662 243 V HN 0.380 nan 8.190 nan 0.000 0.455 244 K N 0.486 120.810 120.400 -0.127 0.000 2.063 244 K HA -0.189 4.132 4.320 0.001 0.000 0.208 244 K C 2.102 178.647 176.600 -0.092 0.000 1.048 244 K CA 1.723 57.955 56.287 -0.092 0.000 0.928 244 K CB -0.238 32.225 32.500 -0.061 0.000 0.713 244 K HN 0.570 nan 8.250 nan 0.000 0.442 245 R N -0.035 120.404 120.500 -0.101 0.000 2.310 245 R HA 0.108 4.448 4.340 0.001 0.000 0.202 245 R C 1.068 177.272 176.300 -0.159 0.000 0.933 245 R CA 0.376 56.406 56.100 -0.117 0.000 1.054 245 R CB 0.326 30.558 30.300 -0.112 0.000 0.985 245 R HN -0.008 nan 8.270 nan 0.000 0.489 246 R N 1.103 121.521 120.500 -0.136 0.000 2.492 246 R HA 0.052 4.393 4.340 0.001 0.000 0.219 246 R C 1.717 177.994 176.300 -0.038 0.000 0.886 246 R CA 0.809 56.837 56.100 -0.119 0.000 1.003 246 R CB -0.132 30.121 30.300 -0.078 0.000 1.345 246 R HN 0.318 nan 8.270 nan 0.000 0.631 247 K N 0.879 121.242 120.400 -0.061 0.000 2.281 247 K HA -0.048 4.272 4.320 0.001 0.000 0.203 247 K C -0.032 176.575 176.600 0.012 0.000 1.046 247 K CA 1.270 57.529 56.287 -0.047 0.000 0.938 247 K CB 0.143 32.566 32.500 -0.129 0.000 0.737 247 K HN -0.041 nan 8.250 nan 0.000 0.458 251 Y N -2.485 117.922 120.300 0.178 0.000 2.620 251 Y HA 0.680 5.230 4.550 0.001 0.000 0.331 251 Y C -0.728 175.261 175.900 0.149 0.000 1.173 251 Y CA -0.881 57.355 58.100 0.227 0.000 1.076 251 Y CB 0.817 39.449 38.460 0.286 0.000 1.336 251 Y HN 0.452 nan 8.280 nan 0.000 0.459 252 T N -1.003 113.679 114.554 0.214 0.000 2.927 252 T HA 0.291 4.642 4.350 0.001 0.000 0.281 252 T C 0.784 175.605 174.700 0.202 0.000 0.998 252 T CA -0.476 61.682 62.100 0.095 0.000 1.019 252 T CB 2.018 70.952 68.868 0.110 0.000 1.061 252 T HN 1.003 nan 8.240 nan 0.000 0.518 253 K N 0.346 120.816 120.400 0.118 0.000 2.103 253 K HA -0.194 4.127 4.320 0.001 0.000 0.207 253 K C 1.812 178.527 176.600 0.192 0.000 1.048 253 K CA 1.723 58.110 56.287 0.167 0.000 0.930 253 K CB -0.168 32.393 32.500 0.102 0.000 0.716 253 K HN 0.694 nan 8.250 nan 0.000 0.444 254 E N 0.848 121.146 120.200 0.163 0.000 2.058 254 E HA -0.183 4.168 4.350 0.001 0.000 0.194 254 E C 1.821 178.552 176.600 0.219 0.000 0.997 254 E CA 1.756 58.255 56.400 0.165 0.000 0.801 254 E CB 0.007 29.781 29.700 0.123 0.000 0.746 254 E HN 0.410 nan 8.360 nan 0.000 0.450 255 E N 0.263 120.613 120.200 0.251 0.000 2.077 255 E HA -0.226 4.124 4.350 0.001 0.000 0.193 255 E C 2.116 178.832 176.600 0.194 0.000 0.989 255 E CA 0.963 57.534 56.400 0.286 0.000 0.800 255 E CB -0.079 29.844 29.700 0.371 0.000 0.746 255 E HN 0.143 nan 8.360 nan 0.000 0.452 256 Q N 1.215 121.141 119.800 0.210 0.000 2.061 256 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 256 Q C 2.014 178.057 176.000 0.071 0.000 0.984 256 Q CA 1.699 57.560 55.803 0.097 0.000 0.846 256 Q CB -0.041 28.827 28.738 0.216 0.000 0.902 256 Q HN 0.420 nan 8.270 nan 0.000 0.421 257 Q N -0.915 118.981 119.800 0.159 0.000 2.084 257 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 257 Q C 1.875 177.960 176.000 0.143 0.000 0.978 257 Q CA 1.374 57.280 55.803 0.171 0.000 0.844 257 Q CB -0.399 28.464 28.738 0.208 0.000 0.898 257 Q HN 0.565 nan 8.270 nan 0.000 0.426 258 W N 1.350 122.643 121.300 -0.011 0.000 2.379 258 W HA -0.194 4.467 4.660 0.002 0.000 0.307 258 W C 1.473 177.922 176.519 -0.117 0.000 1.200 258 W CA 0.843 58.159 57.345 -0.047 0.000 1.297 258 W CB 0.116 29.557 29.460 -0.032 0.000 1.140 258 W HN 0.154 nan 8.180 nan 0.000 0.507 259 Q N 0.742 120.288 119.800 -0.424 0.000 2.181 259 Q HA -0.167 4.173 4.340 0.001 0.000 0.205 259 Q C 2.401 178.071 176.000 -0.549 0.000 0.980 259 Q CA 1.905 57.334 55.803 -0.623 0.000 0.862 259 Q CB -1.056 27.395 28.738 -0.480 0.000 0.905 259 Q HN 0.451 nan 8.270 nan 0.000 0.429 260 A N 0.483 123.044 122.820 -0.432 0.000 1.930 260 A HA -0.091 4.229 4.320 0.001 0.000 0.217 260 A C 2.141 179.387 177.584 -0.562 0.000 1.175 260 A CA 0.802 52.506 52.037 -0.555 0.000 0.627 260 A CB -0.465 18.105 19.000 -0.716 0.000 0.815 260 A HN 0.294 nan 8.150 nan 0.000 0.443 261 I N -1.206 119.100 120.570 -0.439 0.000 2.353 261 I HA -0.180 3.991 4.170 0.001 0.000 0.248 261 I C 2.663 178.483 176.117 -0.496 0.000 1.119 261 I CA 1.306 62.402 61.300 -0.339 0.000 1.417 261 I CB -0.240 37.689 38.000 -0.119 0.000 1.078 261 I HN 0.339 nan 8.210 nan 0.000 0.421 262 R N 1.223 121.222 120.500 -0.836 0.000 2.096 262 R HA -0.090 4.251 4.340 0.001 0.000 0.235 262 R C 1.845 177.866 176.300 -0.466 0.000 1.127 262 R CA 1.370 56.995 56.100 -0.792 0.000 0.968 262 R CB 0.076 29.728 30.300 -1.080 0.000 0.861 262 R HN 0.286 nan 8.270 nan 0.000 0.440 263 R N -1.180 119.057 120.500 -0.438 0.000 2.397 263 R HA 0.181 4.521 4.340 0.001 0.000 0.241 263 R C 0.361 176.475 176.300 -0.312 0.000 0.914 263 R CA 0.445 56.351 56.100 -0.322 0.000 1.071 263 R CB 1.142 31.272 30.300 -0.283 0.000 1.116 263 R HN 0.336 nan 8.270 nan 0.000 0.524 264 G N 2.640 111.229 108.800 -0.351 0.000 2.371 264 G HA2 -0.335 3.626 3.960 0.001 0.000 0.299 264 G HA3 -0.335 3.626 3.960 0.001 0.000 0.299 264 G C 0.705 175.344 174.900 -0.435 0.000 1.014 264 G CA 0.491 45.389 45.100 -0.336 0.000 1.097 264 G HN 0.391 nan 8.290 nan 0.000 0.512 265 R N -1.027 119.123 120.500 -0.583 0.000 2.092 265 R HA -0.071 4.269 4.340 0.001 0.000 0.231 265 R C 2.022 177.570 176.300 -1.253 0.000 1.119 265 R CA 1.640 57.292 56.100 -0.748 0.000 0.970 265 R CB -0.259 29.739 30.300 -0.504 0.000 0.864 265 R HN 0.663 nan 8.270 nan 0.000 0.440 266 Y N 0.788 120.666 120.300 -0.703 0.000 2.193 266 Y HA -0.229 4.322 4.550 0.001 0.000 0.285 266 Y C 2.483 178.004 175.900 -0.631 0.000 1.166 266 Y CA 0.917 58.653 58.100 -0.607 0.000 1.181 266 Y CB -0.207 38.157 38.460 -0.160 0.000 0.976 266 Y HN -0.032 nan 8.280 nan 0.000 0.520 267 V N -2.780 116.932 119.914 -0.336 0.000 3.235 267 V HA -0.058 4.063 4.120 0.001 0.000 0.259 267 V C 1.396 177.306 176.094 -0.307 0.000 1.133 267 V CA 0.942 63.100 62.300 -0.237 0.000 1.128 267 V CB -0.313 31.423 31.823 -0.146 0.000 0.757 267 V HN 0.313 nan 8.190 nan 0.000 0.469 268 E N 1.691 121.584 120.200 -0.512 0.000 2.072 268 E HA -0.073 4.278 4.350 0.001 0.000 0.191 268 E C 1.193 177.652 176.600 -0.235 0.000 0.985 268 E CA 1.671 57.852 56.400 -0.366 0.000 0.801 268 E CB -0.171 29.279 29.700 -0.417 0.000 0.750 268 E HN 0.897 nan 8.360 nan 0.000 0.452 269 F N 0.925 120.829 119.950 -0.077 0.000 2.963 269 F HA 0.413 4.940 4.527 0.001 0.000 0.321 269 F C -0.066 175.730 175.800 -0.005 0.000 1.234 269 F CA -1.216 56.766 58.000 -0.030 0.000 1.296 269 F CB -0.435 38.542 39.000 -0.038 0.000 0.981 269 F HN -0.188 nan 8.300 nan 0.000 0.507 270 N N 0.000 118.762 118.700 0.103 0.000 1.763 270 N HA 0.000 4.741 4.740 0.001 0.000 0.220 270 N CA 0.000 53.119 53.050 0.115 0.000 0.885 270 N CB 0.000 38.565 38.487 0.130 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667