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 1wpm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEKILIFGHQ NPDTDTICSA IAYADLKNKL GFNAEPVRLG QVNGETQYAL DATA SEQUENCE DYFKQESPRL VETAANEVNG VILVDHNERQ QSIKDIEEVQ VLEVIDHHRI DATA SEQUENCE ANFETAEPLY YRAEPVGCTA TILNKMYKEN NVKIEKEIAG LMLSAIISDS DATA SEQUENCE LLFKSPTCTD QDVAAAKELA EIAGVDAEEY GLNMLKAGAD LSKKTVEELI DATA SEQUENCE SLDAKEFTLG SKKVEIAQVN TVDIEDVKKR QAELEAVISK VVAEKNLDLF DATA SEQUENCE LLVITDILEN DSLALAIGNE AAKVEKAFNV TLENNTALLK GVVSRKKQVV DATA SEQUENCE PVLTDAMA 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 E N 3.939 124.169 120.200 0.049 0.000 2.376 2 E HA 0.137 4.487 4.350 -0.000 0.000 0.266 2 E C -0.906 175.717 176.600 0.038 0.000 1.009 2 E CA -0.129 56.293 56.400 0.038 0.000 0.902 2 E CB 0.836 30.556 29.700 0.033 0.000 0.972 2 E HN 0.648 nan 8.360 nan 0.000 0.439 3 K N 5.541 125.959 120.400 0.029 0.000 2.298 3 K HA 0.214 4.534 4.320 -0.000 0.000 0.280 3 K C -0.073 176.541 176.600 0.024 0.000 1.032 3 K CA -0.333 55.971 56.287 0.028 0.000 0.958 3 K CB 0.411 32.928 32.500 0.027 0.000 0.978 3 K HN 0.527 nan 8.250 nan 0.000 0.472 4 I N 1.624 122.202 120.570 0.014 0.000 2.846 4 I HA 0.444 4.614 4.170 -0.000 0.000 0.307 4 I C -1.114 175.022 176.117 0.031 0.000 1.053 4 I CA -1.250 60.056 61.300 0.010 0.000 1.050 4 I CB 1.614 39.590 38.000 -0.039 0.000 1.239 4 I HN 0.398 nan 8.210 nan 0.000 0.439 5 L N 4.784 126.055 121.223 0.080 0.000 2.325 5 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 5 L C -0.513 176.421 176.870 0.107 0.000 1.023 5 L CA -0.737 54.196 54.840 0.156 0.000 0.811 5 L CB 1.965 44.202 42.059 0.297 0.000 1.249 5 L HN 0.511 nan 8.230 nan 0.000 0.431 6 I N 3.097 123.731 120.570 0.106 0.000 2.465 6 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 6 I C -0.918 175.279 176.117 0.133 0.000 1.014 6 I CA -0.551 60.736 61.300 -0.022 0.000 1.093 6 I CB 1.653 39.639 38.000 -0.023 0.000 1.267 6 I HN 0.446 nan 8.210 nan 0.000 0.431 7 F N 2.604 122.606 119.950 0.087 0.000 2.693 7 F HA 0.850 5.377 4.527 -0.000 0.000 0.309 7 F C 0.078 175.960 175.800 0.137 0.000 1.129 7 F CA -0.846 57.202 58.000 0.080 0.000 0.948 7 F CB 0.749 39.784 39.000 0.059 0.000 1.315 7 F HN 0.454 nan 8.300 nan 0.000 0.447 8 G N -0.583 108.363 108.800 0.244 0.000 2.695 8 G HA2 0.505 4.465 3.960 -0.000 0.000 0.213 8 G HA3 0.505 4.465 3.960 -0.000 0.000 0.213 8 G C -1.073 173.710 174.900 -0.194 0.000 1.406 8 G CA -0.490 44.654 45.100 0.073 0.000 1.049 8 G HN 1.034 nan 8.290 nan 0.000 0.573 9 H N -1.290 117.583 119.070 -0.328 0.000 2.544 9 H HA 0.514 5.070 4.556 -0.000 0.000 0.365 9 H C 0.314 175.507 175.328 -0.224 0.000 1.268 9 H CA -0.682 55.041 56.048 -0.542 0.000 1.400 9 H CB 0.083 29.562 29.762 -0.471 0.000 1.538 9 H HN 0.414 nan 8.280 nan 0.000 0.597 10 Q N 0.564 120.363 119.800 -0.003 0.000 2.414 10 Q HA -0.021 4.319 4.340 -0.000 0.000 0.288 10 Q C -0.211 175.860 176.000 0.119 0.000 1.086 10 Q CA 0.240 56.053 55.803 0.017 0.000 0.943 10 Q CB 0.164 28.884 28.738 -0.030 0.000 1.282 10 Q HN 0.667 nan 8.270 nan 0.000 0.438 11 N N 0.366 119.108 118.700 0.070 0.000 2.648 11 N HA -0.115 4.625 4.740 -0.000 0.000 0.265 11 N C -2.635 172.969 175.510 0.156 0.000 1.100 11 N CA 0.273 53.377 53.050 0.089 0.000 0.715 11 N CB -1.142 37.378 38.487 0.055 0.000 0.881 11 N HN 0.359 nan 8.380 nan 0.000 0.548 12 P HA 0.155 nan 4.420 nan 0.000 0.268 12 P C 0.218 177.563 177.300 0.075 0.000 1.205 12 P CA 0.446 63.559 63.100 0.022 0.000 0.771 12 P CB 0.896 32.591 31.700 -0.009 0.000 0.858 13 D N 0.470 120.917 120.400 0.078 0.000 2.654 13 D HA 0.260 4.900 4.640 -0.000 0.000 0.255 13 D C 1.160 177.504 176.300 0.074 0.000 1.101 13 D CA -0.562 53.504 54.000 0.111 0.000 1.116 13 D CB 0.821 41.734 40.800 0.188 0.000 1.348 13 D HN 0.079 nan 8.370 nan 0.000 0.609 14 T N -0.397 114.211 114.554 0.090 0.000 2.708 14 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 14 T C 1.064 175.813 174.700 0.082 0.000 1.037 14 T CA 1.709 63.862 62.100 0.088 0.000 1.146 14 T CB -0.326 68.597 68.868 0.092 0.000 0.865 14 T HN 0.448 nan 8.240 nan 0.000 0.435 15 D N 0.432 120.888 120.400 0.094 0.000 2.117 15 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 15 D C 2.277 178.620 176.300 0.071 0.000 0.987 15 D CA 1.214 55.273 54.000 0.098 0.000 0.829 15 D CB -0.391 40.501 40.800 0.153 0.000 0.961 15 D HN 0.202 nan 8.370 nan 0.000 0.460 16 T N -0.035 114.524 114.554 0.008 0.000 2.759 16 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 16 T C 1.744 176.434 174.700 -0.017 0.000 1.042 16 T CA 0.693 62.735 62.100 -0.097 0.000 1.140 16 T CB -0.028 68.569 68.868 -0.451 0.000 0.864 16 T HN 0.144 nan 8.240 nan 0.000 0.455 17 I N 0.291 120.870 120.570 0.014 0.000 2.339 17 I HA -0.042 4.128 4.170 -0.000 0.000 0.245 17 I C 2.633 178.792 176.117 0.069 0.000 1.096 17 I CA 0.837 62.165 61.300 0.046 0.000 1.408 17 I CB -1.247 36.786 38.000 0.055 0.000 1.092 17 I HN 0.328 nan 8.210 nan 0.000 0.423 18 C N 0.334 119.678 119.300 0.073 0.000 2.457 18 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 18 C C 3.121 178.160 174.990 0.081 0.000 1.309 18 C CA 0.735 59.799 59.018 0.076 0.000 1.735 18 C CB -0.748 27.036 27.740 0.072 0.000 1.992 18 C HN 0.468 nan 8.230 nan 0.000 0.493 19 S N 1.020 116.767 115.700 0.080 0.000 2.406 19 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 19 S C 2.181 176.853 174.600 0.121 0.000 1.020 19 S CA 1.102 59.356 58.200 0.090 0.000 0.965 19 S CB -0.372 62.871 63.200 0.071 0.000 0.798 19 S HN 0.689 nan 8.310 nan 0.000 0.488 20 A N 1.930 124.815 122.820 0.108 0.000 1.865 20 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 20 A C 2.042 179.699 177.584 0.122 0.000 1.191 20 A CA 1.349 53.458 52.037 0.119 0.000 0.623 20 A CB -0.806 18.262 19.000 0.113 0.000 0.826 20 A HN 0.475 nan 8.150 nan 0.000 0.444 21 I N -0.310 120.325 120.570 0.108 0.000 2.163 21 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 21 I C 3.014 179.209 176.117 0.131 0.000 1.085 21 I CA 1.201 62.562 61.300 0.103 0.000 1.347 21 I CB -0.470 37.583 38.000 0.089 0.000 1.044 21 I HN 0.381 nan 8.210 nan 0.000 0.408 22 A N 0.121 123.036 122.820 0.158 0.000 1.877 22 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 22 A C 2.339 180.091 177.584 0.281 0.000 1.186 22 A CA 1.621 53.804 52.037 0.244 0.000 0.620 22 A CB -1.041 18.108 19.000 0.250 0.000 0.822 22 A HN 0.479 nan 8.150 nan 0.000 0.443 23 Y N 0.559 120.886 120.300 0.044 0.000 2.242 23 Y HA -0.006 4.544 4.550 -0.000 0.000 0.291 23 Y C 2.711 178.585 175.900 -0.043 0.000 1.137 23 Y CA 0.506 58.581 58.100 -0.042 0.000 1.181 23 Y CB -0.844 37.584 38.460 -0.053 0.000 0.989 23 Y HN 0.322 nan 8.280 nan 0.000 0.527 24 A N -0.246 122.592 122.820 0.030 0.000 1.933 24 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 24 A C 2.026 179.605 177.584 -0.008 0.000 1.175 24 A CA 1.914 53.921 52.037 -0.049 0.000 0.628 24 A CB -1.001 18.000 19.000 0.002 0.000 0.814 24 A HN 0.529 nan 8.150 nan 0.000 0.444 25 D N -0.623 119.818 120.400 0.068 0.000 2.117 25 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 25 D C 1.769 178.113 176.300 0.073 0.000 0.987 25 D CA 1.433 55.494 54.000 0.101 0.000 0.829 25 D CB -0.179 40.728 40.800 0.179 0.000 0.961 25 D HN 0.250 nan 8.370 nan 0.000 0.460 26 L N 0.571 121.793 121.223 -0.003 0.000 2.017 26 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 26 L C 1.915 178.734 176.870 -0.084 0.000 1.073 26 L CA 1.770 56.498 54.840 -0.187 0.000 0.745 26 L CB -0.648 41.129 42.059 -0.469 0.000 0.894 26 L HN -0.107 nan 8.230 nan 0.000 0.432 27 K N 0.179 120.495 120.400 -0.141 0.000 2.032 27 K HA -0.128 4.191 4.320 -0.000 0.000 0.209 27 K C 1.966 178.619 176.600 0.088 0.000 1.048 27 K CA 1.541 57.778 56.287 -0.082 0.000 0.927 27 K CB -0.955 31.386 32.500 -0.265 0.000 0.712 27 K HN 0.453 nan 8.250 nan 0.000 0.441 28 N N 0.966 119.682 118.700 0.028 0.000 2.188 28 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 28 N C 1.469 176.991 175.510 0.020 0.000 1.018 28 N CA 0.802 53.871 53.050 0.032 0.000 0.858 28 N CB -0.021 38.479 38.487 0.022 0.000 0.989 28 N HN 0.117 nan 8.380 nan 0.000 0.426 29 K N 0.815 121.236 120.400 0.035 0.000 2.362 29 K HA 0.075 4.395 4.320 -0.000 0.000 0.200 29 K C 1.568 178.176 176.600 0.013 0.000 1.046 29 K CA 0.273 56.580 56.287 0.033 0.000 0.952 29 K CB -0.042 32.502 32.500 0.073 0.000 0.753 29 K HN 0.282 nan 8.250 nan 0.000 0.466 30 L N -0.371 120.872 121.223 0.033 0.000 2.592 30 L HA 0.108 4.448 4.340 -0.000 0.000 0.227 30 L C 0.880 177.620 176.870 -0.218 0.000 1.127 30 L CA 0.306 55.160 54.840 0.023 0.000 0.884 30 L CB 0.088 42.278 42.059 0.218 0.000 1.065 30 L HN 0.322 nan 8.230 nan 0.000 0.457 31 G N -0.743 107.918 108.800 -0.231 0.000 2.131 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.223 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.223 31 G C 0.087 174.653 174.900 -0.556 0.000 0.990 31 G CA -0.352 44.519 45.100 -0.381 0.000 0.671 31 G HN 0.164 nan 8.290 nan 0.000 0.521 32 F N -0.096 119.815 119.950 -0.065 0.000 2.363 32 F HA 0.726 5.253 4.527 -0.000 0.000 0.332 32 F C 0.907 176.669 175.800 -0.065 0.000 1.039 32 F CA -0.773 57.183 58.000 -0.074 0.000 1.127 32 F CB 0.641 39.578 39.000 -0.106 0.000 1.701 32 F HN 0.014 nan 8.300 nan 0.000 0.532 33 N N 0.327 119.122 118.700 0.158 0.000 2.648 33 N HA 0.529 5.269 4.740 -0.000 0.000 0.261 33 N C -1.857 173.672 175.510 0.033 0.000 1.138 33 N CA -0.076 53.011 53.050 0.062 0.000 0.804 33 N CB 0.970 39.487 38.487 0.050 0.000 1.237 33 N HN 0.716 nan 8.380 nan 0.000 0.532 34 A N 1.840 124.667 122.820 0.011 0.000 2.414 34 A HA 0.687 5.007 4.320 -0.000 0.000 0.306 34 A C -0.940 176.647 177.584 0.004 0.000 1.054 34 A CA -0.690 51.336 52.037 -0.018 0.000 0.724 34 A CB 1.437 20.384 19.000 -0.088 0.000 1.267 34 A HN 0.523 nan 8.150 nan 0.000 0.418 35 E N 2.667 122.879 120.200 0.021 0.000 2.224 35 E HA 0.537 4.887 4.350 -0.000 0.000 0.265 35 E C -2.789 173.848 176.600 0.063 0.000 0.878 35 E CA -2.288 54.136 56.400 0.040 0.000 0.759 35 E CB 2.334 32.061 29.700 0.046 0.000 1.164 35 E HN 0.429 nan 8.360 nan 0.000 0.414 36 P HA 0.079 nan 4.420 nan 0.000 0.280 36 P C -0.582 176.781 177.300 0.105 0.000 1.244 36 P CA -0.246 62.910 63.100 0.094 0.000 0.784 36 P CB 1.149 32.899 31.700 0.083 0.000 0.913 37 V N 1.339 121.343 119.914 0.150 0.000 3.158 37 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 37 V C -0.359 175.801 176.094 0.109 0.000 1.181 37 V CA -1.289 61.076 62.300 0.108 0.000 1.054 37 V CB 2.193 34.066 31.823 0.082 0.000 1.085 37 V HN 0.702 nan 8.190 nan 0.000 0.446 38 R N 0.643 121.168 120.500 0.041 0.000 2.837 38 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 38 R C -0.767 175.508 176.300 -0.041 0.000 0.993 38 R CA -0.926 55.187 56.100 0.022 0.000 0.931 38 R CB 2.133 32.447 30.300 0.023 0.000 1.206 38 R HN 0.659 nan 8.270 nan 0.000 0.474 39 L N 0.340 121.531 121.223 -0.052 0.000 2.693 39 L HA 0.416 4.756 4.340 -0.000 0.000 0.235 39 L C 0.600 177.442 176.870 -0.047 0.000 1.127 39 L CA 0.340 55.126 54.840 -0.090 0.000 0.914 39 L CB 0.814 42.808 42.059 -0.108 0.000 1.193 39 L HN 0.998 nan 8.230 nan 0.000 0.502 40 G N -0.924 107.864 108.800 -0.020 0.000 2.570 40 G HA2 0.177 4.137 3.960 -0.000 0.000 0.310 40 G HA3 0.177 4.137 3.960 -0.000 0.000 0.310 40 G C -1.679 173.225 174.900 0.008 0.000 1.266 40 G CA -0.491 44.606 45.100 -0.005 0.000 0.825 40 G HN -0.119 nan 8.290 nan 0.000 0.483 41 Q N -0.280 119.530 119.800 0.016 0.000 2.364 41 Q HA 0.431 4.771 4.340 -0.000 0.000 0.267 41 Q C -0.154 175.865 176.000 0.033 0.000 0.999 41 Q CA -0.237 55.580 55.803 0.023 0.000 0.886 41 Q CB 1.066 29.819 28.738 0.024 0.000 1.243 41 Q HN 0.293 nan 8.270 nan 0.000 0.415 42 V N 4.987 124.923 119.914 0.036 0.000 2.488 42 V HA 0.040 4.160 4.120 -0.000 0.000 0.277 42 V C 0.265 176.389 176.094 0.051 0.000 1.046 42 V CA -0.531 61.797 62.300 0.047 0.000 0.986 42 V CB 0.595 32.449 31.823 0.051 0.000 0.989 42 V HN 0.904 nan 8.190 nan 0.000 0.475 43 N N 4.248 122.982 118.700 0.057 0.000 2.327 43 N HA 0.248 4.988 4.740 -0.000 0.000 0.257 43 N C 1.314 176.861 175.510 0.062 0.000 1.281 43 N CA 0.109 53.192 53.050 0.055 0.000 0.942 43 N CB 0.457 38.977 38.487 0.054 0.000 1.199 43 N HN 0.475 nan 8.380 nan 0.000 0.532 44 G N -1.177 107.656 108.800 0.056 0.000 2.422 44 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 44 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 44 G C 1.105 176.055 174.900 0.085 0.000 1.140 44 G CA 0.545 45.685 45.100 0.066 0.000 0.775 44 G HN 0.797 nan 8.290 nan 0.000 0.545 45 E N 0.116 120.351 120.200 0.058 0.000 2.051 45 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 45 E C 2.442 179.113 176.600 0.118 0.000 0.991 45 E CA 1.508 57.938 56.400 0.051 0.000 0.799 45 E CB -0.107 29.603 29.700 0.016 0.000 0.748 45 E HN 0.362 nan 8.360 nan 0.000 0.449 46 T N 0.627 115.247 114.554 0.111 0.000 2.821 46 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 46 T C 1.775 176.567 174.700 0.154 0.000 1.046 46 T CA 1.320 63.500 62.100 0.133 0.000 1.139 46 T CB -0.217 68.713 68.868 0.102 0.000 0.871 46 T HN 0.119 nan 8.240 nan 0.000 0.454 47 Q N 0.263 120.144 119.800 0.134 0.000 2.135 47 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 47 Q C 1.842 177.939 176.000 0.161 0.000 0.981 47 Q CA 1.541 57.420 55.803 0.126 0.000 0.856 47 Q CB -0.594 28.201 28.738 0.097 0.000 0.902 47 Q HN 0.712 nan 8.270 nan 0.000 0.425 48 Y N -0.261 120.083 120.300 0.074 0.000 2.145 48 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 48 Y C 1.992 177.999 175.900 0.178 0.000 1.145 48 Y CA 1.785 59.936 58.100 0.085 0.000 1.148 48 Y CB -0.516 37.951 38.460 0.011 0.000 0.981 48 Y HN 0.198 nan 8.280 nan 0.000 0.507 49 A N 0.410 123.468 122.820 0.397 0.000 1.865 49 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 49 A C 2.280 180.089 177.584 0.375 0.000 1.191 49 A CA 2.002 54.325 52.037 0.477 0.000 0.623 49 A CB -1.236 18.017 19.000 0.423 0.000 0.826 49 A HN 0.553 nan 8.150 nan 0.000 0.444 50 L N -0.534 120.834 121.223 0.241 0.000 2.012 50 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 50 L C 2.254 179.198 176.870 0.123 0.000 1.073 50 L CA 1.676 56.624 54.840 0.181 0.000 0.748 50 L CB -0.774 41.360 42.059 0.124 0.000 0.891 50 L HN 0.338 nan 8.230 nan 0.000 0.431 51 D N -0.987 119.446 120.400 0.056 0.000 2.097 51 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 51 D C 1.939 178.173 176.300 -0.109 0.000 0.989 51 D CA 1.264 55.243 54.000 -0.036 0.000 0.827 51 D CB -0.317 40.436 40.800 -0.079 0.000 0.966 51 D HN 0.268 nan 8.370 nan 0.000 0.456 52 Y N 0.091 120.209 120.300 -0.302 0.000 2.128 52 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 52 Y C 1.574 177.167 175.900 -0.512 0.000 1.154 52 Y CA 1.535 59.339 58.100 -0.493 0.000 1.149 52 Y CB -0.302 37.795 38.460 -0.605 0.000 0.976 52 Y HN -0.107 nan 8.280 nan 0.000 0.505 53 F N 0.347 120.381 119.950 0.140 0.000 2.660 53 F HA 0.202 4.729 4.527 0.000 0.000 0.302 53 F C 0.498 176.299 175.800 0.002 0.000 1.103 53 F CA -0.081 57.956 58.000 0.063 0.000 1.340 53 F CB -0.166 38.887 39.000 0.088 0.000 1.048 53 F HN -0.200 nan 8.300 nan 0.000 0.551 54 K N 0.720 121.163 120.400 0.072 0.000 3.150 54 K HA -0.191 4.129 4.320 -0.000 0.000 0.267 54 K C -0.662 175.979 176.600 0.068 0.000 1.028 54 K CA 0.189 56.496 56.287 0.033 0.000 0.753 54 K CB -1.388 31.110 32.500 -0.004 0.000 1.288 54 K HN 0.204 nan 8.250 nan 0.000 0.473 55 Q N 0.814 120.672 119.800 0.097 0.000 2.309 55 Q HA 0.291 4.631 4.340 -0.000 0.000 0.264 55 Q C 0.020 176.062 176.000 0.070 0.000 1.008 55 Q CA -0.529 55.327 55.803 0.088 0.000 0.853 55 Q CB 1.450 30.256 28.738 0.113 0.000 1.314 55 Q HN 0.215 nan 8.270 nan 0.000 0.448 56 E N 0.609 120.843 120.200 0.056 0.000 2.404 56 E HA 0.150 4.500 4.350 -0.000 0.000 0.261 56 E C -0.386 176.247 176.600 0.055 0.000 1.074 56 E CA -0.002 56.426 56.400 0.047 0.000 0.917 56 E CB 0.708 30.431 29.700 0.039 0.000 0.965 56 E HN 0.365 nan 8.360 nan 0.000 0.433 57 S N 2.914 118.643 115.700 0.049 0.000 2.549 57 S HA 0.112 4.582 4.470 -0.000 0.000 0.283 57 S C -2.165 172.462 174.600 0.045 0.000 1.320 57 S CA -1.164 57.066 58.200 0.050 0.000 1.058 57 S CB 0.363 63.589 63.200 0.042 0.000 0.882 57 S HN 0.291 nan 8.310 nan 0.000 0.498 58 P HA 0.082 nan 4.420 nan 0.000 0.267 58 P C -0.107 177.215 177.300 0.037 0.000 1.200 58 P CA -0.301 62.828 63.100 0.049 0.000 0.772 58 P CB 0.427 32.163 31.700 0.060 0.000 0.855 59 R N 2.170 122.690 120.500 0.033 0.000 2.585 59 R HA 0.086 4.426 4.340 -0.000 0.000 0.275 59 R C -0.308 175.998 176.300 0.010 0.000 1.018 59 R CA -0.329 55.784 56.100 0.021 0.000 1.072 59 R CB -0.167 30.144 30.300 0.019 0.000 0.953 59 R HN 0.335 nan 8.270 nan 0.000 0.419 60 L N 6.448 127.671 121.223 -0.000 0.000 2.331 60 L HA 0.318 4.658 4.340 -0.000 0.000 0.278 60 L C -0.824 176.026 176.870 -0.034 0.000 1.106 60 L CA -0.086 54.744 54.840 -0.016 0.000 0.824 60 L CB 1.375 43.427 42.059 -0.011 0.000 1.142 60 L HN 0.473 nan 8.230 nan 0.000 0.443 61 V N 1.728 121.602 119.914 -0.066 0.000 3.040 61 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 61 V C 0.182 176.209 176.094 -0.112 0.000 1.115 61 V CA -0.489 61.759 62.300 -0.087 0.000 0.998 61 V CB 1.810 33.564 31.823 -0.114 0.000 1.042 61 V HN 0.842 nan 8.190 nan 0.000 0.433 62 E N 1.130 121.274 120.200 -0.093 0.000 2.413 62 E HA 0.222 4.572 4.350 -0.000 0.000 0.203 62 E C 0.359 176.895 176.600 -0.107 0.000 0.957 62 E CA 0.882 57.228 56.400 -0.091 0.000 0.950 62 E CB 0.918 30.585 29.700 -0.054 0.000 0.957 62 E HN 0.970 nan 8.360 nan 0.000 0.497 63 T N -2.891 111.602 114.554 -0.102 0.000 2.864 63 T HA 0.676 5.026 4.350 -0.000 0.000 0.299 63 T C 0.247 174.894 174.700 -0.087 0.000 1.166 63 T CA -0.500 61.549 62.100 -0.085 0.000 1.007 63 T CB 1.970 70.814 68.868 -0.040 0.000 1.219 63 T HN -0.070 nan 8.240 nan 0.000 0.506 64 A N 0.101 122.890 122.820 -0.051 0.000 2.138 64 A HA 0.738 5.058 4.320 -0.000 0.000 0.203 64 A C 2.143 179.746 177.584 0.031 0.000 1.286 64 A CA 0.662 52.698 52.037 -0.002 0.000 0.929 64 A CB -0.658 18.383 19.000 0.068 0.000 0.975 64 A HN 1.193 nan 8.150 nan 0.000 0.480 65 A N 1.662 124.498 122.820 0.026 0.000 2.066 65 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 65 A C 1.584 179.181 177.584 0.022 0.000 1.157 65 A CA 1.477 53.533 52.037 0.031 0.000 0.670 65 A CB -0.997 18.020 19.000 0.028 0.000 0.804 65 A HN 0.823 nan 8.150 nan 0.000 0.453 66 N N -0.750 117.957 118.700 0.013 0.000 2.459 66 N HA -0.109 4.631 4.740 -0.000 0.000 0.181 66 N C 1.302 176.819 175.510 0.013 0.000 1.046 66 N CA 1.299 54.355 53.050 0.009 0.000 0.904 66 N CB -0.075 38.413 38.487 0.002 0.000 0.964 66 N HN 0.631 nan 8.380 nan 0.000 0.444 67 E N -0.059 120.152 120.200 0.018 0.000 2.228 67 E HA 0.103 4.453 4.350 -0.000 0.000 0.197 67 E C 0.356 176.975 176.600 0.031 0.000 0.909 67 E CA 0.468 56.882 56.400 0.023 0.000 0.911 67 E CB 0.821 30.536 29.700 0.025 0.000 0.887 67 E HN 0.284 nan 8.360 nan 0.000 0.481 68 V N -1.479 118.460 119.914 0.041 0.000 3.181 68 V HA 0.418 4.538 4.120 -0.000 0.000 0.308 68 V C -0.087 176.035 176.094 0.046 0.000 1.214 68 V CA -0.974 61.354 62.300 0.045 0.000 1.053 68 V CB 1.924 33.783 31.823 0.060 0.000 1.069 68 V HN -0.113 nan 8.190 nan 0.000 0.441 69 N N 0.531 119.255 118.700 0.040 0.000 2.415 69 N HA 0.285 5.025 4.740 -0.000 0.000 0.174 69 N C 0.517 176.054 175.510 0.045 0.000 1.048 69 N CA 1.244 54.317 53.050 0.038 0.000 0.895 69 N CB 0.911 39.414 38.487 0.027 0.000 1.036 69 N HN 1.066 nan 8.380 nan 0.000 0.449 70 G N 0.406 109.232 108.800 0.044 0.000 2.542 70 G HA2 0.569 4.529 3.960 -0.000 0.000 0.311 70 G HA3 0.569 4.529 3.960 -0.000 0.000 0.311 70 G C -0.750 174.176 174.900 0.043 0.000 1.298 70 G CA -0.405 44.717 45.100 0.036 0.000 0.973 70 G HN -0.014 nan 8.290 nan 0.000 0.487 71 V N -0.619 119.314 119.914 0.033 0.000 3.130 71 V HA 0.812 4.932 4.120 -0.000 0.000 0.310 71 V C -0.717 175.312 176.094 -0.107 0.000 1.158 71 V CA -1.320 60.976 62.300 -0.007 0.000 1.029 71 V CB 1.899 33.772 31.823 0.083 0.000 1.057 71 V HN 0.673 nan 8.190 nan 0.000 0.436 72 I N 2.353 122.794 120.570 -0.215 0.000 2.433 72 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 72 I C -0.703 175.181 176.117 -0.388 0.000 1.001 72 I CA -0.659 60.516 61.300 -0.210 0.000 1.119 72 I CB 1.962 39.890 38.000 -0.120 0.000 1.289 72 I HN 0.486 nan 8.210 nan 0.000 0.438 73 L N 6.762 127.774 121.223 -0.351 0.000 2.289 73 L HA 0.580 4.920 4.340 -0.000 0.000 0.285 73 L C -0.186 176.525 176.870 -0.265 0.000 1.049 73 L CA -0.903 53.670 54.840 -0.444 0.000 0.804 73 L CB 1.403 43.073 42.059 -0.649 0.000 1.195 73 L HN 0.368 nan 8.230 nan 0.000 0.428 74 V N -1.342 118.512 119.914 -0.101 0.000 2.815 74 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 74 V C 0.147 176.318 176.094 0.128 0.000 1.064 74 V CA -0.493 61.800 62.300 -0.013 0.000 0.952 74 V CB 1.585 33.435 31.823 0.045 0.000 1.020 74 V HN 0.884 nan 8.190 nan 0.000 0.439 75 D N 0.680 121.164 120.400 0.140 0.000 3.046 75 D HA -0.193 4.447 4.640 -0.000 0.000 0.210 75 D C 0.010 176.514 176.300 0.340 0.000 1.124 75 D CA 2.162 56.333 54.000 0.285 0.000 0.986 75 D CB -1.265 39.694 40.800 0.265 0.000 1.118 75 D HN 1.541 nan 8.370 nan 0.000 0.416 76 H N -2.853 116.224 119.070 0.012 0.000 2.917 76 H HA 0.449 5.005 4.556 -0.000 0.000 0.299 76 H C 0.330 175.584 175.328 -0.125 0.000 1.418 76 H CA -0.078 55.937 56.048 -0.055 0.000 1.138 76 H CB 0.080 29.843 29.762 0.000 0.000 1.830 76 H HN 0.095 nan 8.280 nan 0.000 0.514 77 N N -0.978 117.595 118.700 -0.212 0.000 2.160 77 N HA 0.030 4.770 4.740 -0.000 0.000 0.242 77 N C -0.917 174.593 175.510 -0.001 0.000 1.204 77 N CA -0.359 52.462 53.050 -0.383 0.000 0.813 77 N CB 0.757 38.945 38.487 -0.499 0.000 1.384 77 N HN 0.473 nan 8.380 nan 0.000 0.476 78 E N 1.388 121.642 120.200 0.089 0.000 2.417 78 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 78 E C 0.237 176.945 176.600 0.182 0.000 1.000 78 E CA -0.131 56.352 56.400 0.138 0.000 0.919 78 E CB 1.250 30.967 29.700 0.027 0.000 0.955 78 E HN 0.276 nan 8.360 nan 0.000 0.455 79 R N 2.085 122.705 120.500 0.200 0.000 2.113 79 R HA -0.233 4.107 4.340 -0.000 0.000 0.244 79 R C 2.305 178.673 176.300 0.114 0.000 1.142 79 R CA 1.979 58.184 56.100 0.175 0.000 0.953 79 R CB -0.094 30.278 30.300 0.120 0.000 0.860 79 R HN 0.591 nan 8.270 nan 0.000 0.438 80 Q N 0.559 120.391 119.800 0.052 0.000 2.436 80 Q HA -0.170 4.170 4.340 -0.000 0.000 0.209 80 Q C 0.998 176.974 176.000 -0.040 0.000 0.965 80 Q CA 1.434 57.238 55.803 0.001 0.000 0.910 80 Q CB 0.081 28.805 28.738 -0.024 0.000 0.980 80 Q HN 0.500 nan 8.270 nan 0.000 0.491 81 Q N 0.206 119.982 119.800 -0.040 0.000 2.392 81 Q HA 0.171 4.511 4.340 -0.000 0.000 0.203 81 Q C 0.568 176.542 176.000 -0.043 0.000 0.917 81 Q CA 0.012 55.755 55.803 -0.101 0.000 0.939 81 Q CB 0.733 29.368 28.738 -0.171 0.000 1.063 81 Q HN 0.235 nan 8.270 nan 0.000 0.516 82 S N -0.309 115.455 115.700 0.106 0.000 2.677 82 S HA 0.398 4.868 4.470 -0.000 0.000 0.290 82 S C -0.086 174.597 174.600 0.138 0.000 1.124 82 S CA -0.780 57.562 58.200 0.237 0.000 1.017 82 S CB 0.468 63.957 63.200 0.482 0.000 1.215 82 S HN 0.260 nan 8.310 nan 0.000 0.524 83 I N 1.681 122.365 120.570 0.191 0.000 2.696 83 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 83 I C 1.593 177.719 176.117 0.015 0.000 1.129 83 I CA -0.016 61.262 61.300 -0.036 0.000 1.410 83 I CB 0.811 38.632 38.000 -0.299 0.000 1.399 83 I HN 0.865 nan 8.210 nan 0.000 0.579 84 K N 3.855 124.240 120.400 -0.025 0.000 2.209 84 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 84 K C 0.561 177.170 176.600 0.016 0.000 1.048 84 K CA 1.594 57.881 56.287 -0.000 0.000 0.940 84 K CB -0.170 32.321 32.500 -0.014 0.000 0.729 84 K HN 0.734 nan 8.250 nan 0.000 0.451 85 D N 0.653 121.061 120.400 0.013 0.000 2.615 85 D HA -0.019 4.621 4.640 -0.000 0.000 0.236 85 D C 1.209 177.546 176.300 0.061 0.000 1.233 85 D CA -0.457 53.560 54.000 0.028 0.000 0.829 85 D CB 0.164 40.972 40.800 0.014 0.000 1.024 85 D HN 0.187 nan 8.370 nan 0.000 0.490 86 I N 1.248 121.875 120.570 0.096 0.000 2.315 86 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 86 I C 1.697 177.874 176.117 0.099 0.000 1.125 86 I CA 1.583 62.972 61.300 0.148 0.000 1.392 86 I CB -0.090 38.029 38.000 0.199 0.000 1.065 86 I HN 0.036 nan 8.210 nan 0.000 0.424 87 E N -0.041 120.197 120.200 0.063 0.000 2.418 87 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 87 E C 1.318 177.937 176.600 0.031 0.000 1.026 87 E CA 0.660 57.081 56.400 0.035 0.000 0.862 87 E CB -0.039 29.674 29.700 0.022 0.000 0.799 87 E HN 0.623 nan 8.360 nan 0.000 0.518 88 E N 0.455 120.680 120.200 0.041 0.000 2.474 88 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 88 E C 0.543 177.169 176.600 0.044 0.000 1.039 88 E CA 0.148 56.569 56.400 0.035 0.000 0.881 88 E CB 0.706 30.424 29.700 0.030 0.000 0.970 88 E HN 0.075 nan 8.360 nan 0.000 0.486 89 V N -1.858 118.093 119.914 0.062 0.000 3.155 89 V HA 0.396 4.516 4.120 -0.000 0.000 0.313 89 V C -0.475 175.655 176.094 0.060 0.000 1.162 89 V CA -1.317 61.025 62.300 0.069 0.000 1.048 89 V CB 1.985 33.874 31.823 0.109 0.000 1.092 89 V HN -0.083 nan 8.190 nan 0.000 0.447 90 Q N 0.636 120.467 119.800 0.052 0.000 2.278 90 Q HA 0.577 4.917 4.340 -0.000 0.000 0.257 90 Q C -1.256 174.778 176.000 0.055 0.000 0.928 90 Q CA -0.629 55.198 55.803 0.041 0.000 0.932 90 Q CB 1.921 30.676 28.738 0.028 0.000 1.221 90 Q HN 0.761 nan 8.270 nan 0.000 0.434 91 V N 7.143 127.097 119.914 0.068 0.000 2.387 91 V HA -0.004 4.116 4.120 -0.000 0.000 0.260 91 V C 1.165 177.313 176.094 0.091 0.000 1.054 91 V CA 0.291 62.651 62.300 0.099 0.000 0.967 91 V CB 0.370 32.322 31.823 0.214 0.000 1.036 91 V HN 0.913 nan 8.190 nan 0.000 0.481 92 L N 3.633 124.884 121.223 0.047 0.000 2.131 92 L HA 0.169 4.509 4.340 -0.000 0.000 0.206 92 L C 0.792 177.708 176.870 0.076 0.000 1.087 92 L CA 1.153 56.016 54.840 0.038 0.000 0.767 92 L CB 0.029 42.077 42.059 -0.018 0.000 0.917 92 L HN 0.653 nan 8.230 nan 0.000 0.441 93 E N -1.332 118.903 120.200 0.059 0.000 2.413 93 E HA 0.548 4.898 4.350 -0.000 0.000 0.277 93 E C -1.501 175.074 176.600 -0.042 0.000 0.958 93 E CA -0.635 55.822 56.400 0.094 0.000 0.779 93 E CB 3.062 32.866 29.700 0.174 0.000 1.278 93 E HN -0.293 nan 8.360 nan 0.000 0.456 94 V N 2.388 122.180 119.914 -0.202 0.000 2.577 94 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 94 V C -0.966 174.830 176.094 -0.497 0.000 1.042 94 V CA -0.803 61.198 62.300 -0.498 0.000 0.872 94 V CB 1.666 32.860 31.823 -1.048 0.000 0.998 94 V HN 0.533 nan 8.190 nan 0.000 0.423 95 I N 3.891 124.261 120.570 -0.333 0.000 2.389 95 I HA 0.686 4.856 4.170 -0.000 0.000 0.288 95 I C -0.456 175.538 176.117 -0.205 0.000 0.999 95 I CA -0.051 61.084 61.300 -0.275 0.000 1.129 95 I CB 1.348 39.188 38.000 -0.268 0.000 1.288 95 I HN 0.700 nan 8.210 nan 0.000 0.444 96 D N 3.562 123.863 120.400 -0.165 0.000 2.665 96 D HA 0.460 5.100 4.640 -0.000 0.000 0.287 96 D C -0.371 175.961 176.300 0.054 0.000 1.266 96 D CA -0.278 53.695 54.000 -0.045 0.000 0.830 96 D CB 1.213 41.919 40.800 -0.157 0.000 1.356 96 D HN 0.688 nan 8.370 nan 0.000 0.437 97 H N -2.322 116.695 119.070 -0.088 0.000 3.233 97 H HA 0.432 4.988 4.556 -0.000 0.000 0.252 97 H C -0.532 174.641 175.328 -0.259 0.000 1.175 97 H CA -0.404 55.543 56.048 -0.169 0.000 1.018 97 H CB -0.491 29.145 29.762 -0.211 0.000 2.006 97 H HN 0.105 nan 8.280 nan 0.000 0.714 98 H N 0.558 119.520 119.070 -0.180 0.000 2.630 98 H HA 0.479 5.035 4.556 -0.000 0.000 0.343 98 H C 0.226 175.557 175.328 0.004 0.000 1.232 98 H CA -1.199 54.795 56.048 -0.090 0.000 1.294 98 H CB 0.977 30.673 29.762 -0.109 0.000 1.746 98 H HN 0.350 nan 8.280 nan 0.000 0.593 99 R N 0.383 120.991 120.500 0.180 0.000 2.784 99 R HA 0.178 4.518 4.340 -0.000 0.000 0.266 99 R C -0.930 175.443 176.300 0.121 0.000 1.044 99 R CA 0.174 56.345 56.100 0.119 0.000 1.151 99 R CB -0.133 30.227 30.300 0.099 0.000 1.037 99 R HN 0.468 nan 8.270 nan 0.000 0.478 100 I N 0.943 121.559 120.570 0.078 0.000 2.359 100 I HA 0.631 4.801 4.170 -0.000 0.000 0.294 100 I C -0.235 175.932 176.117 0.083 0.000 0.987 100 I CA -0.654 60.686 61.300 0.066 0.000 1.225 100 I CB 1.636 39.629 38.000 -0.012 0.000 1.366 100 I HN 0.911 nan 8.210 nan 0.000 0.466 101 A N 4.328 127.219 122.820 0.118 0.000 2.597 101 A HA 0.488 4.808 4.320 -0.000 0.000 0.292 101 A C -0.385 177.292 177.584 0.155 0.000 1.057 101 A CA -0.692 51.417 52.037 0.120 0.000 0.674 101 A CB 1.146 20.217 19.000 0.118 0.000 1.278 101 A HN 0.731 nan 8.150 nan 0.000 0.416 102 N N -1.133 117.645 118.700 0.129 0.000 2.727 102 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 102 N C -0.801 174.828 175.510 0.199 0.000 1.048 102 N CA 2.027 55.152 53.050 0.124 0.000 0.714 102 N CB -1.244 37.305 38.487 0.103 0.000 0.959 102 N HN 0.982 nan 8.380 nan 0.000 0.544 103 F N 0.426 120.392 119.950 0.026 0.000 2.585 103 F HA 0.445 4.972 4.527 -0.000 0.000 0.319 103 F C -0.621 175.188 175.800 0.015 0.000 1.165 103 F CA -0.643 57.377 58.000 0.034 0.000 0.949 103 F CB 1.594 40.629 39.000 0.059 0.000 1.218 103 F HN 0.032 nan 8.300 nan 0.000 0.453 104 E N 3.932 123.702 120.200 -0.716 0.000 2.331 104 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 104 E C -1.634 174.606 176.600 -0.601 0.000 0.895 104 E CA -0.720 55.383 56.400 -0.496 0.000 0.753 104 E CB 2.288 31.854 29.700 -0.224 0.000 1.216 104 E HN 0.660 nan 8.360 nan 0.000 0.434 105 T N -0.221 114.107 114.554 -0.377 0.000 2.916 105 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 105 T C 0.621 175.247 174.700 -0.122 0.000 1.055 105 T CA -0.150 61.809 62.100 -0.237 0.000 1.009 105 T CB 1.671 70.457 68.868 -0.137 0.000 1.118 105 T HN 0.421 nan 8.240 nan 0.000 0.497 106 A N 0.525 123.298 122.820 -0.079 0.000 2.021 106 A HA 0.351 4.671 4.320 -0.000 0.000 0.216 106 A C 0.782 178.349 177.584 -0.028 0.000 1.163 106 A CA 0.528 52.537 52.037 -0.047 0.000 0.676 106 A CB -0.398 18.582 19.000 -0.034 0.000 0.818 106 A HN 0.852 nan 8.150 nan 0.000 0.453 107 E N -0.886 119.303 120.200 -0.019 0.000 2.359 107 E HA 0.474 4.824 4.350 -0.000 0.000 0.266 107 E C -2.774 173.837 176.600 0.017 0.000 0.920 107 E CA -2.394 54.007 56.400 0.001 0.000 0.788 107 E CB 1.523 31.229 29.700 0.009 0.000 1.279 107 E HN -0.001 nan 8.360 nan 0.000 0.438 108 P HA 0.069 nan 4.420 nan 0.000 0.267 108 P C -1.043 176.303 177.300 0.076 0.000 1.201 108 P CA 0.332 63.460 63.100 0.047 0.000 0.775 108 P CB 0.309 32.034 31.700 0.042 0.000 0.854 109 L N -0.780 120.511 121.223 0.113 0.000 2.630 109 L HA 0.582 4.922 4.340 -0.000 0.000 0.258 109 L C -1.380 175.612 176.870 0.203 0.000 1.072 109 L CA -1.310 53.624 54.840 0.157 0.000 0.885 109 L CB 1.488 43.665 42.059 0.195 0.000 1.502 109 L HN 0.122 nan 8.230 nan 0.000 0.406 110 Y N 1.308 121.649 120.300 0.069 0.000 2.452 110 Y HA 0.464 5.014 4.550 -0.000 0.000 0.348 110 Y C -1.427 174.521 175.900 0.081 0.000 0.985 110 Y CA -0.112 58.022 58.100 0.057 0.000 1.214 110 Y CB 0.524 38.991 38.460 0.012 0.000 1.136 110 Y HN 0.520 nan 8.280 nan 0.000 0.523 111 Y N 7.188 127.343 120.300 -0.242 0.000 2.328 111 Y HA 0.511 5.061 4.550 -0.000 0.000 0.333 111 Y C -0.880 174.806 175.900 -0.357 0.000 0.958 111 Y CA -1.168 56.808 58.100 -0.206 0.000 1.167 111 Y CB 0.785 39.191 38.460 -0.090 0.000 1.151 111 Y HN 0.659 nan 8.280 nan 0.000 0.470 112 R N 4.764 125.033 120.500 -0.386 0.000 2.407 112 R HA 0.807 5.147 4.340 -0.000 0.000 0.298 112 R C -1.786 174.407 176.300 -0.177 0.000 1.166 112 R CA -0.419 55.512 56.100 -0.283 0.000 1.006 112 R CB 0.397 30.486 30.300 -0.351 0.000 1.145 112 R HN 0.713 nan 8.270 nan 0.000 0.538 113 A N 3.694 126.512 122.820 -0.004 0.000 2.342 113 A HA 0.594 4.914 4.320 -0.000 0.000 0.323 113 A C -0.994 176.602 177.584 0.021 0.000 1.125 113 A CA -0.645 51.409 52.037 0.028 0.000 0.785 113 A CB 1.284 20.381 19.000 0.162 0.000 1.221 113 A HN 0.764 nan 8.150 nan 0.000 0.463 114 E N 2.170 122.380 120.200 0.018 0.000 2.314 114 E HA 0.394 4.744 4.350 -0.000 0.000 0.272 114 E C -2.687 173.928 176.600 0.024 0.000 0.884 114 E CA -1.948 54.457 56.400 0.008 0.000 0.753 114 E CB 2.669 32.362 29.700 -0.012 0.000 1.213 114 E HN 0.407 nan 8.360 nan 0.000 0.432 115 P HA 0.041 nan 4.420 nan 0.000 0.225 115 P C -0.237 177.066 177.300 0.005 0.000 1.813 115 P CA 0.018 63.129 63.100 0.019 0.000 1.013 115 P CB -0.247 31.461 31.700 0.013 0.000 1.961 116 V N -1.536 118.372 119.914 -0.010 0.000 3.302 116 V HA 0.794 4.914 4.120 -0.000 0.000 0.304 116 V C 1.698 177.738 176.094 -0.090 0.000 1.209 116 V CA -0.091 62.182 62.300 -0.045 0.000 1.032 116 V CB 0.332 32.119 31.823 -0.060 0.000 1.219 116 V HN 0.122 nan 8.190 nan 0.000 0.469 117 G N -0.980 107.754 108.800 -0.109 0.000 2.421 117 G HA2 0.130 4.090 3.960 -0.000 0.000 0.217 117 G HA3 0.130 4.090 3.960 -0.000 0.000 0.217 117 G C 0.524 175.222 174.900 -0.336 0.000 1.143 117 G CA 1.286 46.311 45.100 -0.125 0.000 0.784 117 G HN 1.615 nan 8.290 nan 0.000 0.541 118 C N -3.918 115.060 119.300 -0.536 0.000 3.314 118 C HA 0.659 5.119 4.460 -0.000 0.000 0.344 118 C C 1.546 176.129 174.990 -0.679 0.000 1.461 118 C CA 0.329 58.816 59.018 -0.885 0.000 1.249 118 C CB 1.124 28.683 27.740 -0.301 0.000 1.632 118 C HN 0.029 nan 8.230 nan 0.000 0.452 119 T N 0.988 115.324 114.554 -0.363 0.000 2.904 119 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 119 T C 2.011 176.668 174.700 -0.071 0.000 1.059 119 T CA 1.911 63.976 62.100 -0.057 0.000 1.137 119 T CB -0.483 68.443 68.868 0.096 0.000 0.879 119 T HN 1.141 nan 8.240 nan 0.000 0.467 120 A N 1.403 124.189 122.820 -0.057 0.000 2.019 120 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 120 A C 2.490 180.057 177.584 -0.027 0.000 1.164 120 A CA 1.734 53.759 52.037 -0.020 0.000 0.644 120 A CB -1.122 17.875 19.000 -0.004 0.000 0.805 120 A HN 0.440 nan 8.150 nan 0.000 0.449 121 T N 0.205 114.724 114.554 -0.059 0.000 2.867 121 T HA -0.045 4.304 4.350 -0.000 0.000 0.268 121 T C 1.698 176.375 174.700 -0.038 0.000 1.057 121 T CA 1.460 63.534 62.100 -0.044 0.000 1.136 121 T CB -0.360 68.471 68.868 -0.061 0.000 0.874 121 T HN 0.486 nan 8.240 nan 0.000 0.466 122 I N 0.560 121.095 120.570 -0.059 0.000 2.286 122 I HA -0.053 4.117 4.170 -0.000 0.000 0.245 122 I C 2.143 178.227 176.117 -0.055 0.000 1.104 122 I CA 0.971 62.236 61.300 -0.058 0.000 1.397 122 I CB -0.370 37.583 38.000 -0.080 0.000 1.072 122 I HN 0.170 nan 8.210 nan 0.000 0.417 123 L N 0.580 121.769 121.223 -0.057 0.000 2.083 123 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 123 L C 2.350 179.312 176.870 0.153 0.000 1.083 123 L CA 1.347 56.173 54.840 -0.025 0.000 0.752 123 L CB -0.811 41.257 42.059 0.014 0.000 0.899 123 L HN 0.333 nan 8.230 nan 0.000 0.433 124 N N 0.643 119.415 118.700 0.121 0.000 2.061 124 N HA -0.241 4.499 4.740 -0.000 0.000 0.193 124 N C 1.789 177.367 175.510 0.114 0.000 1.030 124 N CA 1.628 54.749 53.050 0.118 0.000 0.856 124 N CB -0.014 38.490 38.487 0.027 0.000 1.023 124 N HN 0.143 nan 8.380 nan 0.000 0.424 125 K N -0.428 120.005 120.400 0.056 0.000 2.063 125 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 125 K C 2.100 178.732 176.600 0.053 0.000 1.048 125 K CA 1.611 57.923 56.287 0.042 0.000 0.928 125 K CB -0.145 32.364 32.500 0.014 0.000 0.713 125 K HN 0.326 nan 8.250 nan 0.000 0.442 126 M N -0.840 118.779 119.600 0.030 0.000 2.159 126 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 126 M C 1.839 178.141 176.300 0.004 0.000 1.063 126 M CA 1.577 56.871 55.300 -0.009 0.000 1.110 126 M CB -0.414 32.123 32.600 -0.105 0.000 1.374 126 M HN 0.139 nan 8.290 nan 0.000 0.411 127 Y N 0.933 121.241 120.300 0.014 0.000 2.128 127 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 127 Y C 2.451 178.362 175.900 0.019 0.000 1.154 127 Y CA 1.640 59.755 58.100 0.025 0.000 1.149 127 Y CB -0.242 38.226 38.460 0.014 0.000 0.976 127 Y HN 0.144 nan 8.280 nan 0.000 0.505 128 K N -0.096 120.408 120.400 0.174 0.000 2.057 128 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 128 K C 1.882 178.523 176.600 0.068 0.000 1.050 128 K CA 1.630 57.977 56.287 0.099 0.000 0.935 128 K CB -0.202 32.338 32.500 0.067 0.000 0.715 128 K HN 0.391 nan 8.250 nan 0.000 0.439 129 E N 0.730 120.964 120.200 0.056 0.000 2.153 129 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 129 E C 0.917 177.539 176.600 0.036 0.000 0.988 129 E CA 1.080 57.504 56.400 0.040 0.000 0.811 129 E CB -0.016 29.705 29.700 0.035 0.000 0.746 129 E HN 0.307 nan 8.360 nan 0.000 0.466 130 N N 0.496 119.219 118.700 0.037 0.000 2.270 130 N HA 0.045 4.785 4.740 -0.000 0.000 0.198 130 N C -0.752 174.787 175.510 0.048 0.000 1.117 130 N CA -0.051 53.018 53.050 0.032 0.000 0.845 130 N CB 0.542 39.034 38.487 0.010 0.000 0.980 130 N HN 0.007 nan 8.380 nan 0.000 0.486 131 N N -0.100 118.637 118.700 0.061 0.000 2.740 131 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 131 N C -1.301 174.256 175.510 0.079 0.000 1.062 131 N CA 0.490 53.577 53.050 0.061 0.000 0.704 131 N CB -1.367 37.144 38.487 0.041 0.000 0.968 131 N HN 0.019 nan 8.380 nan 0.000 0.547 132 V N 0.460 120.451 119.914 0.129 0.000 2.417 132 V HA 0.207 4.327 4.120 -0.000 0.000 0.291 132 V C 0.779 176.999 176.094 0.210 0.000 1.024 132 V CA -0.949 61.454 62.300 0.172 0.000 0.861 132 V CB 2.122 34.067 31.823 0.204 0.000 0.985 132 V HN 0.153 nan 8.190 nan 0.000 0.436 133 K N 4.937 125.407 120.400 0.117 0.000 2.401 133 K HA 0.299 4.619 4.320 -0.000 0.000 0.278 133 K C -0.451 176.149 176.600 0.001 0.000 1.018 133 K CA -0.197 56.119 56.287 0.048 0.000 0.981 133 K CB 0.410 32.924 32.500 0.023 0.000 0.933 133 K HN 0.610 nan 8.250 nan 0.000 0.477 134 I N 4.927 125.403 120.570 -0.156 0.000 2.337 134 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 134 I C 0.428 176.429 176.117 -0.192 0.000 1.046 134 I CA -0.306 60.778 61.300 -0.360 0.000 1.324 134 I CB 0.931 38.614 38.000 -0.527 0.000 1.409 134 I HN 0.657 nan 8.210 nan 0.000 0.494 135 E N 5.653 125.773 120.200 -0.132 0.000 2.418 135 E HA -0.047 4.303 4.350 -0.000 0.000 0.261 135 E C 1.044 177.578 176.600 -0.111 0.000 1.070 135 E CA -0.170 56.181 56.400 -0.082 0.000 0.931 135 E CB 1.035 30.714 29.700 -0.036 0.000 0.954 135 E HN 0.487 nan 8.360 nan 0.000 0.439 136 K N 2.223 122.580 120.400 -0.071 0.000 2.052 136 K HA -0.321 3.999 4.320 -0.000 0.000 0.215 136 K C 1.376 177.901 176.600 -0.125 0.000 1.053 136 K CA 2.256 58.502 56.287 -0.067 0.000 0.934 136 K CB 0.041 32.542 32.500 0.002 0.000 0.717 136 K HN 0.385 nan 8.250 nan 0.000 0.450 137 E N 0.447 120.605 120.200 -0.070 0.000 2.107 137 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 137 E C 1.987 178.453 176.600 -0.223 0.000 0.982 137 E CA 1.013 57.362 56.400 -0.085 0.000 0.809 137 E CB -0.022 29.713 29.700 0.059 0.000 0.756 137 E HN 0.323 nan 8.360 nan 0.000 0.459 138 I N 0.964 121.440 120.570 -0.157 0.000 2.226 138 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 138 I C 2.291 178.256 176.117 -0.255 0.000 1.100 138 I CA 1.282 62.489 61.300 -0.155 0.000 1.374 138 I CB -1.410 36.525 38.000 -0.108 0.000 1.057 138 I HN 0.068 nan 8.210 nan 0.000 0.413 139 A N 1.156 123.797 122.820 -0.300 0.000 1.948 139 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 139 A C 2.505 179.833 177.584 -0.427 0.000 1.177 139 A CA 2.035 53.885 52.037 -0.313 0.000 0.636 139 A CB -1.342 17.503 19.000 -0.258 0.000 0.815 139 A HN 0.450 nan 8.150 nan 0.000 0.449 140 G N -0.306 108.028 108.800 -0.775 0.000 2.402 140 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 140 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 140 G C 1.537 175.900 174.900 -0.895 0.000 1.162 140 G CA 0.975 45.154 45.100 -1.536 0.000 0.777 140 G HN 0.447 nan 8.290 nan 0.000 0.539 141 L N -0.345 120.554 121.223 -0.539 0.000 2.046 141 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 141 L C 3.065 179.892 176.870 -0.073 0.000 1.077 141 L CA 1.050 55.806 54.840 -0.140 0.000 0.747 141 L CB -0.387 41.646 42.059 -0.042 0.000 0.896 141 L HN 0.235 nan 8.230 nan 0.000 0.432 142 M N -0.622 118.909 119.600 -0.115 0.000 2.132 142 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 142 M C 2.296 178.573 176.300 -0.038 0.000 1.065 142 M CA 1.469 56.736 55.300 -0.055 0.000 1.122 142 M CB -0.346 32.212 32.600 -0.070 0.000 1.365 142 M HN 0.195 nan 8.290 nan 0.000 0.411 143 L N 0.014 121.190 121.223 -0.079 0.000 2.042 143 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 143 L C 2.338 179.256 176.870 0.080 0.000 1.076 143 L CA 1.884 56.721 54.840 -0.004 0.000 0.749 143 L CB -0.683 41.345 42.059 -0.052 0.000 0.893 143 L HN 0.144 nan 8.230 nan 0.000 0.432 144 S N 0.021 115.783 115.700 0.104 0.000 2.370 144 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 144 S C 2.099 176.774 174.600 0.124 0.000 1.033 144 S CA 1.259 59.599 58.200 0.232 0.000 1.011 144 S CB -0.748 62.637 63.200 0.310 0.000 0.852 144 S HN 0.717 nan 8.310 nan 0.000 0.457 145 A N 1.332 124.198 122.820 0.078 0.000 1.898 145 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 145 A C 2.078 179.677 177.584 0.026 0.000 1.181 145 A CA 1.174 53.243 52.037 0.054 0.000 0.620 145 A CB -0.695 18.331 19.000 0.043 0.000 0.819 145 A HN 0.489 nan 8.150 nan 0.000 0.442 146 I N -0.327 120.259 120.570 0.026 0.000 2.226 146 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 146 I C 2.287 178.384 176.117 -0.032 0.000 1.100 146 I CA 1.316 62.630 61.300 0.024 0.000 1.374 146 I CB -0.363 37.691 38.000 0.090 0.000 1.057 146 I HN 0.298 nan 8.210 nan 0.000 0.413 147 I N -0.061 120.472 120.570 -0.061 0.000 2.179 147 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 147 I C 2.816 178.833 176.117 -0.166 0.000 1.088 147 I CA 1.515 62.679 61.300 -0.226 0.000 1.357 147 I CB -0.401 37.514 38.000 -0.143 0.000 1.051 147 I HN 0.226 nan 8.210 nan 0.000 0.409 148 S N 0.630 116.292 115.700 -0.064 0.000 2.359 148 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 148 S C 1.657 176.244 174.600 -0.023 0.000 1.035 148 S CA 2.161 60.341 58.200 -0.033 0.000 1.018 148 S CB -0.252 62.961 63.200 0.022 0.000 0.876 148 S HN 0.382 nan 8.310 nan 0.000 0.448 149 D N 0.108 120.503 120.400 -0.009 0.000 2.323 149 D HA 0.088 4.728 4.640 -0.000 0.000 0.209 149 D C 1.992 178.286 176.300 -0.010 0.000 0.973 149 D CA 1.019 55.029 54.000 0.017 0.000 0.874 149 D CB -0.043 40.775 40.800 0.031 0.000 0.930 149 D HN 0.568 nan 8.370 nan 0.000 0.521 150 S N -0.258 115.407 115.700 -0.058 0.000 2.556 150 S HA 0.079 4.549 4.470 -0.000 0.000 0.216 150 S C 1.023 175.557 174.600 -0.110 0.000 0.970 150 S CA -0.306 57.855 58.200 -0.064 0.000 0.912 150 S CB -0.298 62.866 63.200 -0.060 0.000 0.790 150 S HN 0.241 nan 8.310 nan 0.000 0.504 151 L N 1.674 122.819 121.223 -0.130 0.000 3.795 151 L HA -0.164 4.176 4.340 -0.000 0.000 0.489 151 L C 0.190 176.926 176.870 -0.223 0.000 1.259 151 L CA 0.099 54.854 54.840 -0.143 0.000 0.765 151 L CB -1.633 40.379 42.059 -0.078 0.000 1.519 151 L HN 0.524 nan 8.230 nan 0.000 0.842 152 L N 0.802 121.768 121.223 -0.429 0.000 3.601 152 L HA -0.307 4.033 4.340 -0.000 0.000 0.469 152 L C 0.866 177.404 176.870 -0.554 0.000 1.294 152 L CA 1.079 55.495 54.840 -0.706 0.000 0.829 152 L CB -1.306 40.558 42.059 -0.325 0.000 1.628 152 L HN 0.681 nan 8.230 nan 0.000 0.868 153 F N -3.040 116.910 119.950 0.000 0.000 2.926 153 F HA -0.365 4.162 4.527 -0.000 0.000 0.288 153 F C 1.280 177.079 175.800 -0.001 0.000 0.756 153 F CA 1.077 59.076 58.000 -0.001 0.000 1.292 153 F CB -1.566 37.434 39.000 -0.000 0.000 1.482 153 F HN 0.233 nan 8.300 nan 0.000 0.400 154 K N 0.009 120.444 120.400 0.059 0.000 2.370 154 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 154 K C 1.101 177.721 176.600 0.032 0.000 1.070 154 K CA 0.737 57.051 56.287 0.044 0.000 0.998 154 K CB 0.552 33.059 32.500 0.012 0.000 0.911 154 K HN 0.196 nan 8.250 nan 0.000 0.533 155 S N 1.777 117.491 115.700 0.023 0.000 2.564 155 S HA 0.100 4.570 4.470 -0.000 0.000 0.278 155 S C -1.703 172.918 174.600 0.035 0.000 1.333 155 S CA -1.434 56.780 58.200 0.024 0.000 1.048 155 S CB 0.615 63.825 63.200 0.017 0.000 0.900 155 S HN -0.010 nan 8.310 nan 0.000 0.505 156 P HA -0.027 nan 4.420 nan 0.000 0.234 156 P C 1.141 178.460 177.300 0.031 0.000 1.167 156 P CA 0.925 64.044 63.100 0.031 0.000 0.763 156 P CB -0.534 31.183 31.700 0.029 0.000 0.835 157 T N -4.349 110.224 114.554 0.033 0.000 3.088 157 T HA -0.001 4.349 4.350 -0.000 0.000 0.259 157 T C 0.959 175.674 174.700 0.026 0.000 1.122 157 T CA -0.218 61.899 62.100 0.029 0.000 1.095 157 T CB -1.358 67.530 68.868 0.035 0.000 0.930 157 T HN 0.037 nan 8.240 nan 0.000 0.508 158 C N 4.826 124.150 119.300 0.040 0.000 2.662 158 C HA 0.449 4.909 4.460 -0.000 0.000 0.402 158 C C 1.386 176.403 174.990 0.045 0.000 1.397 158 C CA -0.151 58.904 59.018 0.061 0.000 1.575 158 C CB -1.693 26.114 27.740 0.112 0.000 2.406 158 C HN 0.753 nan 8.230 nan 0.000 0.609 159 T N 2.113 116.684 114.554 0.028 0.000 2.923 159 T HA 0.306 4.656 4.350 -0.000 0.000 0.281 159 T C 0.910 175.614 174.700 0.005 0.000 0.995 159 T CA -0.470 61.637 62.100 0.012 0.000 0.985 159 T CB 0.862 69.730 68.868 0.000 0.000 1.114 159 T HN 0.570 nan 8.240 nan 0.000 0.548 160 D N -0.066 120.330 120.400 -0.007 0.000 2.178 160 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 160 D C 2.183 178.467 176.300 -0.026 0.000 0.980 160 D CA 1.238 55.224 54.000 -0.022 0.000 0.842 160 D CB -0.090 40.697 40.800 -0.021 0.000 0.948 160 D HN 0.623 nan 8.370 nan 0.000 0.472 161 Q N 0.307 120.096 119.800 -0.018 0.000 2.084 161 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 161 Q C 1.599 177.589 176.000 -0.016 0.000 0.978 161 Q CA 0.931 56.722 55.803 -0.019 0.000 0.844 161 Q CB 0.043 28.771 28.738 -0.018 0.000 0.898 161 Q HN 0.385 nan 8.270 nan 0.000 0.426 162 D N 0.144 120.542 120.400 -0.003 0.000 2.117 162 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 162 D C 2.007 178.323 176.300 0.028 0.000 0.987 162 D CA 1.148 55.164 54.000 0.027 0.000 0.829 162 D CB 0.079 40.915 40.800 0.061 0.000 0.961 162 D HN 0.083 nan 8.370 nan 0.000 0.460 163 V N 1.690 121.584 119.914 -0.033 0.000 2.358 163 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 163 V C 2.595 178.597 176.094 -0.153 0.000 1.047 163 V CA 1.748 63.940 62.300 -0.180 0.000 1.035 163 V CB -0.639 31.066 31.823 -0.196 0.000 0.658 163 V HN 0.165 nan 8.190 nan 0.000 0.452 164 A N -0.119 122.648 122.820 -0.088 0.000 1.898 164 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 164 A C 2.396 179.949 177.584 -0.052 0.000 1.181 164 A CA 1.992 53.988 52.037 -0.069 0.000 0.620 164 A CB -0.697 18.275 19.000 -0.047 0.000 0.819 164 A HN 0.555 nan 8.150 nan 0.000 0.442 165 A N -0.165 122.635 122.820 -0.033 0.000 1.898 165 A HA 0.219 4.539 4.320 -0.000 0.000 0.216 165 A C 2.492 180.069 177.584 -0.012 0.000 1.181 165 A CA 1.886 53.911 52.037 -0.019 0.000 0.620 165 A CB -0.975 18.020 19.000 -0.009 0.000 0.819 165 A HN 1.018 nan 8.150 nan 0.000 0.442 166 A N -0.092 122.735 122.820 0.011 0.000 1.902 166 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 166 A C 2.125 179.708 177.584 -0.001 0.000 1.181 166 A CA 2.048 54.120 52.037 0.059 0.000 0.623 166 A CB -0.474 18.641 19.000 0.192 0.000 0.818 166 A HN 0.561 nan 8.150 nan 0.000 0.443 167 K N -0.157 120.204 120.400 -0.065 0.000 2.032 167 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 167 K C 1.940 178.516 176.600 -0.039 0.000 1.048 167 K CA 1.838 58.087 56.287 -0.063 0.000 0.927 167 K CB -0.208 32.240 32.500 -0.087 0.000 0.712 167 K HN 0.642 nan 8.250 nan 0.000 0.441 168 E N 0.477 120.653 120.200 -0.041 0.000 2.031 168 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 168 E C 2.119 178.690 176.600 -0.049 0.000 0.994 168 E CA 1.528 57.904 56.400 -0.041 0.000 0.800 168 E CB -0.112 29.563 29.700 -0.041 0.000 0.752 168 E HN 0.276 nan 8.360 nan 0.000 0.447 169 L N 0.520 121.711 121.223 -0.053 0.000 2.093 169 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 169 L C 2.538 179.364 176.870 -0.074 0.000 1.085 169 L CA 0.856 55.646 54.840 -0.082 0.000 0.755 169 L CB -0.403 41.603 42.059 -0.090 0.000 0.904 169 L HN 0.132 nan 8.230 nan 0.000 0.435 170 A N -0.067 122.736 122.820 -0.029 0.000 1.933 170 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 170 A C 2.303 179.886 177.584 -0.003 0.000 1.175 170 A CA 1.909 53.944 52.037 -0.003 0.000 0.628 170 A CB -0.480 18.544 19.000 0.041 0.000 0.814 170 A HN 0.496 nan 8.150 nan 0.000 0.444 171 E N -0.178 120.015 120.200 -0.012 0.000 2.047 171 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 171 E C 1.838 178.428 176.600 -0.017 0.000 0.987 171 E CA 1.312 57.706 56.400 -0.009 0.000 0.799 171 E CB -0.240 29.451 29.700 -0.014 0.000 0.752 171 E HN 0.638 nan 8.360 nan 0.000 0.449 172 I N 1.125 121.670 120.570 -0.042 0.000 2.226 172 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 172 I C 2.472 178.559 176.117 -0.051 0.000 1.100 172 I CA 1.150 62.416 61.300 -0.056 0.000 1.374 172 I CB -0.222 37.722 38.000 -0.092 0.000 1.057 172 I HN 0.177 nan 8.210 nan 0.000 0.413 173 A N 0.254 123.034 122.820 -0.067 0.000 2.119 173 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 173 A C 1.917 179.557 177.584 0.093 0.000 1.153 173 A CA 0.952 52.966 52.037 -0.039 0.000 0.692 173 A CB -0.793 18.109 19.000 -0.164 0.000 0.799 173 A HN 0.604 nan 8.150 nan 0.000 0.458 174 G N -1.312 107.526 108.800 0.063 0.000 2.160 174 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.244 174 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.244 174 G C 0.203 175.173 174.900 0.117 0.000 1.022 174 G CA 0.728 45.879 45.100 0.085 0.000 0.741 174 G HN 1.887 nan 8.290 nan 0.000 0.508 175 V N -3.492 116.486 119.914 0.107 0.000 3.102 175 V HA 0.832 4.952 4.120 -0.000 0.000 0.312 175 V C -0.323 175.830 176.094 0.099 0.000 1.135 175 V CA -1.016 61.354 62.300 0.117 0.000 1.022 175 V CB 2.349 34.224 31.823 0.088 0.000 1.056 175 V HN 0.246 nan 8.190 nan 0.000 0.436 176 D N 1.866 122.337 120.400 0.118 0.000 2.313 176 D HA 0.457 5.097 4.640 -0.000 0.000 0.239 176 D C 1.086 177.481 176.300 0.159 0.000 1.142 176 D CA 0.380 54.449 54.000 0.115 0.000 0.847 176 D CB 2.099 42.960 40.800 0.102 0.000 1.082 176 D HN 0.913 nan 8.370 nan 0.000 0.480 177 A N 4.997 127.918 122.820 0.168 0.000 1.940 177 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 177 A C 1.851 179.579 177.584 0.240 0.000 1.176 177 A CA 1.204 53.389 52.037 0.246 0.000 0.631 177 A CB -0.147 19.031 19.000 0.297 0.000 0.814 177 A HN 0.680 nan 8.150 nan 0.000 0.446 178 E N -0.668 119.646 120.200 0.189 0.000 2.112 178 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 178 E C 1.996 178.636 176.600 0.066 0.000 0.979 178 E CA 1.155 57.634 56.400 0.131 0.000 0.814 178 E CB -0.245 29.527 29.700 0.120 0.000 0.762 178 E HN 0.892 nan 8.360 nan 0.000 0.460 179 E N 0.271 120.522 120.200 0.084 0.000 2.046 179 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 179 E C 2.112 178.731 176.600 0.032 0.000 0.982 179 E CA 0.603 57.037 56.400 0.056 0.000 0.800 179 E CB -0.224 29.524 29.700 0.081 0.000 0.756 179 E HN 0.182 nan 8.360 nan 0.000 0.449 180 Y N 0.841 121.125 120.300 -0.026 0.000 2.145 180 Y HA -0.100 4.450 4.550 -0.000 0.000 0.286 180 Y C 2.087 177.931 175.900 -0.094 0.000 1.145 180 Y CA 2.198 60.245 58.100 -0.087 0.000 1.148 180 Y CB -0.798 37.598 38.460 -0.107 0.000 0.981 180 Y HN 0.117 nan 8.280 nan 0.000 0.507 181 G N 0.399 109.127 108.800 -0.120 0.000 2.421 181 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 181 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 181 G C 1.735 176.455 174.900 -0.300 0.000 1.171 181 G CA 1.164 46.133 45.100 -0.219 0.000 0.775 181 G HN 0.464 nan 8.290 nan 0.000 0.543 182 L N 0.315 121.410 121.223 -0.214 0.000 1.989 182 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 182 L C 2.761 179.451 176.870 -0.300 0.000 1.071 182 L CA 1.676 56.395 54.840 -0.202 0.000 0.749 182 L CB -0.462 41.523 42.059 -0.123 0.000 0.890 182 L HN 0.293 nan 8.230 nan 0.000 0.431 183 N N -0.964 117.511 118.700 -0.376 0.000 2.149 183 N HA -0.252 4.488 4.740 -0.000 0.000 0.188 183 N C 1.888 176.805 175.510 -0.989 0.000 1.019 183 N CA 1.321 54.036 53.050 -0.558 0.000 0.857 183 N CB -0.121 38.096 38.487 -0.449 0.000 0.997 183 N HN 0.328 nan 8.380 nan 0.000 0.426 184 M N 0.679 119.665 119.600 -1.023 0.000 2.099 184 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 184 M C 1.745 177.763 176.300 -0.471 0.000 1.067 184 M CA 1.439 56.215 55.300 -0.874 0.000 1.124 184 M CB 0.024 32.245 32.600 -0.631 0.000 1.353 184 M HN 0.164 nan 8.290 nan 0.000 0.410 185 L N -0.063 120.943 121.223 -0.361 0.000 2.056 185 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 185 L C 2.415 179.166 176.870 -0.199 0.000 1.078 185 L CA 1.319 56.025 54.840 -0.224 0.000 0.749 185 L CB -0.580 41.367 42.059 -0.187 0.000 0.901 185 L HN 0.269 nan 8.230 nan 0.000 0.433 186 K N 0.067 120.324 120.400 -0.239 0.000 2.057 186 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 186 K C 2.211 178.710 176.600 -0.168 0.000 1.049 186 K CA 1.341 57.520 56.287 -0.181 0.000 0.931 186 K CB -0.285 32.106 32.500 -0.182 0.000 0.714 186 K HN 0.275 nan 8.250 nan 0.000 0.440 187 A N 0.926 123.595 122.820 -0.251 0.000 2.024 187 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 187 A C 2.217 179.761 177.584 -0.067 0.000 1.164 187 A CA 1.950 53.897 52.037 -0.151 0.000 0.643 187 A CB -0.775 18.114 19.000 -0.184 0.000 0.806 187 A HN 0.456 nan 8.150 nan 0.000 0.451 188 G N -1.738 107.013 108.800 -0.081 0.000 2.838 188 G HA2 0.290 4.250 3.960 -0.000 0.000 0.210 188 G HA3 0.290 4.250 3.960 -0.000 0.000 0.210 188 G C 1.228 176.110 174.900 -0.030 0.000 1.153 188 G CA 0.823 45.903 45.100 -0.033 0.000 0.778 188 G HN 0.734 nan 8.290 nan 0.000 0.539 189 A N 0.252 123.041 122.820 -0.050 0.000 2.275 189 A HA 0.248 4.568 4.320 -0.000 0.000 0.212 189 A C 0.786 178.352 177.584 -0.031 0.000 1.201 189 A CA 0.079 52.092 52.037 -0.040 0.000 0.843 189 A CB 0.002 18.971 19.000 -0.052 0.000 0.873 189 A HN 0.196 nan 8.150 nan 0.000 0.492 190 D N 0.742 121.124 120.400 -0.029 0.000 2.416 190 D HA 0.212 4.852 4.640 -0.000 0.000 0.240 190 D C 0.498 176.795 176.300 -0.006 0.000 1.250 190 D CA 0.098 54.088 54.000 -0.017 0.000 0.967 190 D CB -0.074 40.719 40.800 -0.012 0.000 1.059 190 D HN 0.311 nan 8.370 nan 0.000 0.512 191 L N 2.654 123.873 121.223 -0.006 0.000 2.653 191 L HA 0.048 4.388 4.340 -0.000 0.000 0.231 191 L C 2.133 179.004 176.870 0.001 0.000 1.153 191 L CA -0.074 54.766 54.840 -0.001 0.000 0.933 191 L CB -0.228 41.830 42.059 -0.001 0.000 1.175 191 L HN 0.331 nan 8.230 nan 0.000 0.473 192 S N 0.044 115.745 115.700 0.000 0.000 2.357 192 S HA -0.202 4.268 4.470 -0.000 0.000 0.221 192 S C 1.892 176.494 174.600 0.004 0.000 1.031 192 S CA 0.762 58.962 58.200 0.001 0.000 0.982 192 S CB -0.162 63.038 63.200 0.001 0.000 0.853 192 S HN 0.356 nan 8.310 nan 0.000 0.458 193 K N 1.306 121.710 120.400 0.007 0.000 2.525 193 K HA 0.073 4.393 4.320 -0.000 0.000 0.192 193 K C -0.515 176.090 176.600 0.009 0.000 1.029 193 K CA 0.225 56.517 56.287 0.009 0.000 1.029 193 K CB 0.040 32.547 32.500 0.012 0.000 0.814 193 K HN 0.197 nan 8.250 nan 0.000 0.503 194 K N 2.098 122.503 120.400 0.008 0.000 2.213 194 K HA 0.097 4.417 4.320 -0.000 0.000 0.270 194 K C 0.147 176.750 176.600 0.005 0.000 1.002 194 K CA -0.298 55.994 56.287 0.009 0.000 0.868 194 K CB 1.557 34.064 32.500 0.012 0.000 1.093 194 K HN 0.160 nan 8.250 nan 0.000 0.454 195 T N -2.168 112.389 114.554 0.005 0.000 2.813 195 T HA 0.065 4.415 4.350 -0.000 0.000 0.297 195 T C 1.644 176.343 174.700 -0.000 0.000 1.036 195 T CA -0.402 61.698 62.100 0.001 0.000 1.044 195 T CB 0.560 69.428 68.868 -0.000 0.000 0.993 195 T HN 0.280 nan 8.240 nan 0.000 0.535 196 V N -0.825 119.085 119.914 -0.008 0.000 2.515 196 V HA -0.025 4.095 4.120 -0.000 0.000 0.250 196 V C 2.359 178.444 176.094 -0.015 0.000 1.058 196 V CA 1.526 63.817 62.300 -0.014 0.000 1.064 196 V CB -1.396 30.411 31.823 -0.027 0.000 0.675 196 V HN 0.854 nan 8.190 nan 0.000 0.461 197 E N 1.091 121.283 120.200 -0.013 0.000 2.085 197 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 197 E C 2.247 178.855 176.600 0.013 0.000 0.994 197 E CA 2.037 58.432 56.400 -0.007 0.000 0.801 197 E CB -0.343 29.354 29.700 -0.005 0.000 0.743 197 E HN 0.782 nan 8.360 nan 0.000 0.453 198 E N 0.080 120.289 120.200 0.015 0.000 2.072 198 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 198 E C 2.098 178.719 176.600 0.035 0.000 0.985 198 E CA 0.649 57.064 56.400 0.026 0.000 0.801 198 E CB -0.081 29.632 29.700 0.021 0.000 0.750 198 E HN 0.229 nan 8.360 nan 0.000 0.452 199 L N 0.884 122.124 121.223 0.029 0.000 2.131 199 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 199 L C 2.503 179.414 176.870 0.068 0.000 1.092 199 L CA 0.959 55.822 54.840 0.038 0.000 0.759 199 L CB -0.480 41.593 42.059 0.024 0.000 0.903 199 L HN 0.284 nan 8.230 nan 0.000 0.435 200 I N -4.087 116.527 120.570 0.073 0.000 3.793 200 I HA 0.041 4.211 4.170 -0.000 0.000 0.315 200 I C 1.830 178.075 176.117 0.212 0.000 1.275 200 I CA 0.656 62.055 61.300 0.165 0.000 1.214 200 I CB 0.100 38.141 38.000 0.068 0.000 1.018 200 I HN 0.127 nan 8.210 nan 0.000 0.439 201 S N -0.103 115.668 115.700 0.120 0.000 2.604 201 S HA 0.304 4.774 4.470 -0.000 0.000 0.235 201 S C 1.444 176.086 174.600 0.071 0.000 1.043 201 S CA -0.315 57.947 58.200 0.103 0.000 0.997 201 S CB -0.366 62.882 63.200 0.080 0.000 0.956 201 S HN 0.444 nan 8.310 nan 0.000 0.535 202 L N 1.267 122.529 121.223 0.065 0.000 2.465 202 L HA 0.235 4.575 4.340 -0.000 0.000 0.224 202 L C 0.596 177.505 176.870 0.065 0.000 1.145 202 L CA 1.007 55.882 54.840 0.058 0.000 0.834 202 L CB 0.010 42.099 42.059 0.050 0.000 0.944 202 L HN 0.310 nan 8.230 nan 0.000 0.451 203 D N 0.125 120.561 120.400 0.060 0.000 3.060 203 D HA 0.276 4.916 4.640 -0.000 0.000 0.326 203 D C -0.530 175.776 176.300 0.011 0.000 1.253 203 D CA -0.083 53.948 54.000 0.051 0.000 0.737 203 D CB 0.553 41.389 40.800 0.060 0.000 1.260 203 D HN 0.019 nan 8.370 nan 0.000 0.542 204 A N 1.403 124.217 122.820 -0.010 0.000 2.317 204 A HA 0.778 5.098 4.320 -0.000 0.000 0.327 204 A C -0.194 177.297 177.584 -0.155 0.000 1.178 204 A CA -0.528 51.473 52.037 -0.060 0.000 0.817 204 A CB 1.022 20.026 19.000 0.006 0.000 1.189 204 A HN 0.169 nan 8.150 nan 0.000 0.489 205 K N 1.811 122.090 120.400 -0.202 0.000 2.427 205 K HA 0.383 4.703 4.320 -0.000 0.000 0.252 205 K C -0.967 175.409 176.600 -0.374 0.000 0.931 205 K CA -0.472 55.601 56.287 -0.358 0.000 0.793 205 K CB 2.541 34.767 32.500 -0.456 0.000 1.211 205 K HN 0.831 nan 8.250 nan 0.000 0.426 206 E N 1.949 121.877 120.200 -0.453 0.000 2.277 206 E HA 0.416 4.766 4.350 -0.000 0.000 0.274 206 E C -0.932 175.291 176.600 -0.628 0.000 1.022 206 E CA -0.351 55.843 56.400 -0.344 0.000 0.853 206 E CB 0.915 30.504 29.700 -0.186 0.000 1.086 206 E HN 0.243 nan 8.360 nan 0.000 0.397 207 F N -0.384 119.528 119.950 -0.065 0.000 2.626 207 F HA 0.286 4.813 4.527 -0.000 0.000 0.311 207 F C -0.070 175.716 175.800 -0.023 0.000 1.088 207 F CA -0.847 57.128 58.000 -0.041 0.000 0.949 207 F CB 2.257 41.229 39.000 -0.047 0.000 1.322 207 F HN 0.134 nan 8.300 nan 0.000 0.461 208 T N 3.658 118.331 114.554 0.199 0.000 2.756 208 T HA 0.578 4.928 4.350 -0.000 0.000 0.290 208 T C -0.614 174.150 174.700 0.106 0.000 0.985 208 T CA -0.472 61.699 62.100 0.119 0.000 0.955 208 T CB 0.276 69.191 68.868 0.079 0.000 0.930 208 T HN 0.287 nan 8.240 nan 0.000 0.451 209 L N 3.703 124.966 121.223 0.066 0.000 2.276 209 L HA 0.559 4.899 4.340 -0.000 0.000 0.286 209 L C 1.391 178.269 176.870 0.014 0.000 1.024 209 L CA -0.645 54.208 54.840 0.021 0.000 0.826 209 L CB 0.597 42.644 42.059 -0.019 0.000 1.211 209 L HN 0.921 nan 8.230 nan 0.000 0.422 210 G N 3.294 112.101 108.800 0.011 0.000 2.634 210 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.318 210 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.318 210 G C 0.771 175.682 174.900 0.018 0.000 1.207 210 G CA 0.700 45.805 45.100 0.009 0.000 0.987 210 G HN 0.717 nan 8.290 nan 0.000 0.547 211 S N 0.753 116.462 115.700 0.015 0.000 2.540 211 S HA 0.364 4.834 4.470 -0.000 0.000 0.218 211 S C 0.583 175.197 174.600 0.024 0.000 0.977 211 S CA 0.481 58.692 58.200 0.019 0.000 0.918 211 S CB 0.509 63.717 63.200 0.014 0.000 0.806 211 S HN 0.654 nan 8.310 nan 0.000 0.496 212 K N 2.228 122.643 120.400 0.025 0.000 2.201 212 K HA 0.355 4.675 4.320 -0.000 0.000 0.278 212 K C -0.599 176.027 176.600 0.043 0.000 1.027 212 K CA -0.252 56.053 56.287 0.030 0.000 0.909 212 K CB 1.389 33.904 32.500 0.025 0.000 1.062 212 K HN 0.118 nan 8.250 nan 0.000 0.465 213 K N 2.277 122.704 120.400 0.045 0.000 2.276 213 K HA 0.190 4.510 4.320 -0.000 0.000 0.285 213 K C -0.286 176.350 176.600 0.060 0.000 1.062 213 K CA -0.436 55.883 56.287 0.054 0.000 0.918 213 K CB 0.802 33.330 32.500 0.047 0.000 1.055 213 K HN 0.503 nan 8.250 nan 0.000 0.477 214 V N 0.536 120.495 119.914 0.074 0.000 3.040 214 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 214 V C -1.259 174.856 176.094 0.035 0.000 1.115 214 V CA -0.804 61.533 62.300 0.061 0.000 0.998 214 V CB 1.930 33.786 31.823 0.055 0.000 1.042 214 V HN 0.868 nan 8.190 nan 0.000 0.433 215 E N 2.358 122.501 120.200 -0.095 0.000 2.256 215 E HA 0.694 5.044 4.350 -0.000 0.000 0.268 215 E C -1.620 174.680 176.600 -0.501 0.000 0.877 215 E CA -0.797 55.431 56.400 -0.287 0.000 0.757 215 E CB 2.098 31.558 29.700 -0.400 0.000 1.183 215 E HN 0.836 nan 8.360 nan 0.000 0.418 216 I N 3.469 123.873 120.570 -0.277 0.000 2.410 216 I HA 0.537 4.707 4.170 -0.000 0.000 0.286 216 I C -0.378 175.615 176.117 -0.206 0.000 1.009 216 I CA -0.689 60.480 61.300 -0.219 0.000 1.111 216 I CB 1.749 39.749 38.000 0.000 0.000 1.262 216 I HN 0.506 nan 8.210 nan 0.000 0.443 217 A N 5.884 128.564 122.820 -0.232 0.000 2.325 217 A HA 0.756 5.076 4.320 -0.000 0.000 0.333 217 A C -0.774 176.821 177.584 0.019 0.000 1.155 217 A CA -0.490 51.515 52.037 -0.053 0.000 0.814 217 A CB 1.713 20.777 19.000 0.107 0.000 1.206 217 A HN 0.718 nan 8.150 nan 0.000 0.482 218 Q N 0.480 120.300 119.800 0.033 0.000 2.375 218 Q HA 0.648 4.988 4.340 -0.000 0.000 0.271 218 Q C -1.466 174.558 176.000 0.040 0.000 1.074 218 Q CA -0.718 55.105 55.803 0.034 0.000 0.808 218 Q CB 2.170 30.926 28.738 0.030 0.000 1.327 218 Q HN 0.967 nan 8.270 nan 0.000 0.441 219 V N 0.599 120.532 119.914 0.032 0.000 2.789 219 V HA 0.662 4.782 4.120 -0.000 0.000 0.311 219 V C -0.950 175.149 176.094 0.009 0.000 1.073 219 V CA -1.066 61.249 62.300 0.025 0.000 0.921 219 V CB 1.964 33.804 31.823 0.028 0.000 1.009 219 V HN 0.721 nan 8.190 nan 0.000 0.426 220 N N 1.501 120.202 118.700 0.002 0.000 2.487 220 N HA 0.788 5.528 4.740 -0.000 0.000 0.292 220 N C -0.387 175.113 175.510 -0.017 0.000 1.108 220 N CA -0.077 52.965 53.050 -0.013 0.000 0.956 220 N CB 1.895 40.369 38.487 -0.022 0.000 1.176 220 N HN 1.051 nan 8.380 nan 0.000 0.484 221 T N -1.187 113.353 114.554 -0.023 0.000 2.853 221 T HA 0.311 4.661 4.350 -0.000 0.000 0.311 221 T C 0.353 175.035 174.700 -0.030 0.000 1.307 221 T CA -0.667 61.418 62.100 -0.024 0.000 1.019 221 T CB 0.645 69.502 68.868 -0.017 0.000 1.264 221 T HN 0.161 nan 8.240 nan 0.000 0.497 222 V N -0.097 119.799 119.914 -0.031 0.000 3.647 222 V HA 0.531 4.651 4.120 -0.000 0.000 0.279 222 V C 0.092 176.172 176.094 -0.024 0.000 1.314 222 V CA 0.388 62.669 62.300 -0.031 0.000 1.125 222 V CB -0.064 31.737 31.823 -0.035 0.000 0.907 222 V HN 0.727 nan 8.190 nan 0.000 0.434 223 D N -0.508 119.880 120.400 -0.021 0.000 2.312 223 D HA 0.335 4.975 4.640 -0.000 0.000 0.229 223 D C 0.662 176.953 176.300 -0.015 0.000 1.337 223 D CA -0.397 53.593 54.000 -0.017 0.000 0.964 223 D CB 0.835 41.626 40.800 -0.015 0.000 1.456 223 D HN 0.095 nan 8.370 nan 0.000 0.547 224 I N 1.508 122.068 120.570 -0.016 0.000 2.335 224 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 224 I C 1.908 178.017 176.117 -0.013 0.000 1.129 224 I CA 0.754 62.045 61.300 -0.015 0.000 1.402 224 I CB 0.215 38.204 38.000 -0.018 0.000 1.069 224 I HN 0.337 nan 8.210 nan 0.000 0.424 225 E N 0.797 120.990 120.200 -0.012 0.000 2.097 225 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 225 E C 1.649 178.243 176.600 -0.010 0.000 1.000 225 E CA 1.390 57.784 56.400 -0.011 0.000 0.804 225 E CB -0.428 29.266 29.700 -0.010 0.000 0.740 225 E HN 0.374 nan 8.360 nan 0.000 0.454 226 D N -1.078 119.316 120.400 -0.010 0.000 2.348 226 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 226 D C 1.540 177.835 176.300 -0.008 0.000 0.970 226 D CA 0.241 54.236 54.000 -0.009 0.000 0.889 226 D CB 0.354 41.149 40.800 -0.009 0.000 0.912 226 D HN 0.038 nan 8.370 nan 0.000 0.524 227 V N -0.208 119.701 119.914 -0.008 0.000 2.672 227 V HA -0.017 4.103 4.120 -0.000 0.000 0.242 227 V C 2.241 178.331 176.094 -0.007 0.000 1.059 227 V CA 0.509 62.806 62.300 -0.006 0.000 1.081 227 V CB -0.167 31.653 31.823 -0.004 0.000 0.752 227 V HN 0.032 nan 8.190 nan 0.000 0.472 228 K N 1.370 121.765 120.400 -0.008 0.000 2.211 228 K HA -0.225 4.095 4.320 -0.000 0.000 0.204 228 K C 2.032 178.626 176.600 -0.009 0.000 1.047 228 K CA 1.598 57.880 56.287 -0.009 0.000 0.935 228 K CB -0.023 32.471 32.500 -0.010 0.000 0.728 228 K HN 0.655 nan 8.250 nan 0.000 0.452 229 K N -0.316 120.078 120.400 -0.009 0.000 2.432 229 K HA -0.075 4.245 4.320 -0.000 0.000 0.196 229 K C 0.985 177.579 176.600 -0.010 0.000 1.038 229 K CA 0.785 57.067 56.287 -0.009 0.000 0.986 229 K CB 0.120 32.615 32.500 -0.008 0.000 0.782 229 K HN 0.031 nan 8.250 nan 0.000 0.485 230 R N 0.945 121.439 120.500 -0.010 0.000 2.466 230 R HA 0.092 4.432 4.340 -0.000 0.000 0.279 230 R C 1.546 177.836 176.300 -0.016 0.000 0.976 230 R CA -0.121 55.972 56.100 -0.013 0.000 1.081 230 R CB 0.108 30.401 30.300 -0.012 0.000 1.215 230 R HN 0.323 nan 8.270 nan 0.000 0.546 231 Q N 1.554 121.345 119.800 -0.015 0.000 2.077 231 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 231 Q C 1.949 177.935 176.000 -0.023 0.000 0.989 231 Q CA 2.215 58.008 55.803 -0.017 0.000 0.853 231 Q CB -0.055 28.676 28.738 -0.013 0.000 0.907 231 Q HN 0.454 nan 8.270 nan 0.000 0.418 232 A N 0.221 123.028 122.820 -0.021 0.000 1.933 232 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 232 A C 1.792 179.358 177.584 -0.030 0.000 1.175 232 A CA 1.745 53.768 52.037 -0.023 0.000 0.628 232 A CB -0.479 18.511 19.000 -0.018 0.000 0.814 232 A HN 0.464 nan 8.150 nan 0.000 0.444 233 E N 0.094 120.277 120.200 -0.029 0.000 2.107 233 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 233 E C 1.889 178.460 176.600 -0.048 0.000 0.982 233 E CA 0.775 57.155 56.400 -0.033 0.000 0.809 233 E CB -0.384 29.301 29.700 -0.026 0.000 0.756 233 E HN 0.624 nan 8.360 nan 0.000 0.459 234 L N 0.760 121.955 121.223 -0.048 0.000 2.046 234 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 234 L C 2.208 179.017 176.870 -0.102 0.000 1.077 234 L CA 1.405 56.203 54.840 -0.069 0.000 0.747 234 L CB -0.340 41.691 42.059 -0.047 0.000 0.896 234 L HN 0.160 nan 8.230 nan 0.000 0.432 235 E N -0.089 120.065 120.200 -0.077 0.000 2.150 235 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 235 E C 2.296 178.841 176.600 -0.091 0.000 0.985 235 E CA 0.941 57.291 56.400 -0.083 0.000 0.814 235 E CB -0.111 29.559 29.700 -0.048 0.000 0.752 235 E HN 0.509 nan 8.360 nan 0.000 0.466 236 A N 1.411 124.187 122.820 -0.074 0.000 1.877 236 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 236 A C 2.573 180.103 177.584 -0.091 0.000 1.186 236 A CA 1.907 53.904 52.037 -0.067 0.000 0.620 236 A CB -0.884 18.087 19.000 -0.048 0.000 0.822 236 A HN 0.232 nan 8.150 nan 0.000 0.443 237 V N -2.075 117.772 119.914 -0.111 0.000 2.453 237 V HA -0.120 4.000 4.120 -0.000 0.000 0.247 237 V C 2.234 178.194 176.094 -0.224 0.000 1.048 237 V CA 1.617 63.838 62.300 -0.132 0.000 1.049 237 V CB -0.901 30.857 31.823 -0.108 0.000 0.672 237 V HN 0.464 nan 8.190 nan 0.000 0.457 238 I N 2.486 122.859 120.570 -0.328 0.000 2.179 238 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 238 I C 2.920 178.845 176.117 -0.319 0.000 1.088 238 I CA 2.148 63.110 61.300 -0.564 0.000 1.357 238 I CB -0.423 37.205 38.000 -0.620 0.000 1.051 238 I HN 0.563 nan 8.210 nan 0.000 0.409 239 S N 0.424 116.019 115.700 -0.175 0.000 2.428 239 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 239 S C 1.961 176.523 174.600 -0.063 0.000 1.014 239 S CA 0.953 59.100 58.200 -0.087 0.000 0.957 239 S CB -0.311 62.855 63.200 -0.056 0.000 0.784 239 S HN 0.366 nan 8.310 nan 0.000 0.499 240 K N 1.239 121.593 120.400 -0.076 0.000 2.032 240 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 240 K C 1.882 178.463 176.600 -0.032 0.000 1.048 240 K CA 1.665 57.923 56.287 -0.048 0.000 0.927 240 K CB -0.453 32.017 32.500 -0.050 0.000 0.712 240 K HN 0.292 nan 8.250 nan 0.000 0.441 241 V N 0.554 120.437 119.914 -0.052 0.000 2.343 241 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 241 V C 2.304 178.435 176.094 0.062 0.000 1.051 241 V CA 1.543 63.851 62.300 0.014 0.000 1.036 241 V CB -0.245 31.601 31.823 0.037 0.000 0.654 241 V HN 0.183 nan 8.190 nan 0.000 0.451 242 V N 0.432 120.376 119.914 0.050 0.000 2.282 242 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 242 V C 2.711 178.836 176.094 0.052 0.000 1.057 242 V CA 2.383 64.731 62.300 0.080 0.000 1.032 242 V CB -1.135 30.727 31.823 0.065 0.000 0.645 242 V HN 0.583 nan 8.190 nan 0.000 0.447 243 A N -0.678 122.158 122.820 0.026 0.000 1.873 243 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 243 A C 2.167 179.765 177.584 0.023 0.000 1.186 243 A CA 1.875 53.924 52.037 0.020 0.000 0.616 243 A CB -0.514 18.491 19.000 0.008 0.000 0.823 243 A HN 0.623 nan 8.150 nan 0.000 0.442 244 E N -0.260 119.954 120.200 0.023 0.000 2.077 244 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 244 E C 1.473 178.091 176.600 0.030 0.000 0.989 244 E CA 1.316 57.730 56.400 0.022 0.000 0.800 244 E CB -0.091 29.620 29.700 0.020 0.000 0.746 244 E HN 0.545 nan 8.360 nan 0.000 0.452 245 K N 0.376 120.803 120.400 0.044 0.000 2.387 245 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 245 K C -0.241 176.386 176.600 0.045 0.000 1.022 245 K CA -0.055 56.260 56.287 0.047 0.000 1.128 245 K CB 0.367 32.904 32.500 0.063 0.000 0.853 245 K HN 0.058 nan 8.250 nan 0.000 0.523 246 N N 1.644 120.369 118.700 0.042 0.000 2.727 246 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 246 N C -0.567 174.972 175.510 0.049 0.000 1.048 246 N CA 0.739 53.813 53.050 0.040 0.000 0.714 246 N CB -1.665 36.840 38.487 0.030 0.000 0.959 246 N HN 0.276 nan 8.380 nan 0.000 0.544 247 L N 0.321 121.584 121.223 0.067 0.000 2.439 247 L HA 0.130 4.470 4.340 -0.000 0.000 0.269 247 L C 1.645 178.556 176.870 0.069 0.000 1.179 247 L CA -0.160 54.727 54.840 0.079 0.000 0.828 247 L CB 0.469 42.603 42.059 0.124 0.000 1.106 247 L HN 0.022 nan 8.230 nan 0.000 0.467 248 D N 1.347 121.784 120.400 0.062 0.000 2.305 248 D HA 0.116 4.756 4.640 -0.000 0.000 0.206 248 D C -0.072 176.268 176.300 0.068 0.000 0.974 248 D CA 0.933 54.966 54.000 0.055 0.000 0.871 248 D CB 0.813 41.639 40.800 0.042 0.000 0.947 248 D HN 0.128 nan 8.370 nan 0.000 0.516 249 L N -0.079 121.195 121.223 0.084 0.000 2.526 249 L HA 0.383 4.723 4.340 -0.000 0.000 0.263 249 L C -2.060 174.899 176.870 0.148 0.000 0.943 249 L CA -0.811 54.093 54.840 0.105 0.000 0.859 249 L CB 2.325 44.428 42.059 0.072 0.000 1.313 249 L HN -0.286 nan 8.230 nan 0.000 0.406 250 F N 5.648 125.620 119.950 0.037 0.000 2.444 250 F HA 0.721 5.248 4.527 -0.000 0.000 0.342 250 F C -1.321 174.501 175.800 0.036 0.000 1.121 250 F CA -0.702 57.321 58.000 0.038 0.000 0.997 250 F CB 1.636 40.652 39.000 0.027 0.000 1.130 250 F HN 0.480 nan 8.300 nan 0.000 0.454 251 L N 7.806 129.048 121.223 0.033 0.000 2.325 251 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 251 L C -1.855 175.064 176.870 0.083 0.000 1.004 251 L CA -0.705 54.191 54.840 0.093 0.000 0.823 251 L CB 1.308 43.383 42.059 0.026 0.000 1.236 251 L HN 0.637 nan 8.230 nan 0.000 0.415 252 L N 6.212 127.567 121.223 0.220 0.000 2.289 252 L HA 0.635 4.975 4.340 -0.000 0.000 0.285 252 L C -1.009 175.900 176.870 0.065 0.000 1.049 252 L CA -0.103 54.852 54.840 0.193 0.000 0.804 252 L CB 1.667 43.868 42.059 0.237 0.000 1.195 252 L HN 0.425 nan 8.230 nan 0.000 0.428 253 V N 7.242 127.174 119.914 0.030 0.000 2.326 253 V HA 0.389 4.509 4.120 -0.000 0.000 0.281 253 V C 0.053 176.144 176.094 -0.006 0.000 1.015 253 V CA -0.343 61.946 62.300 -0.017 0.000 0.823 253 V CB 1.063 32.868 31.823 -0.030 0.000 1.009 253 V HN 0.587 nan 8.190 nan 0.000 0.436 254 I N 4.207 124.768 120.570 -0.015 0.000 2.297 254 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 254 I C 0.431 176.535 176.117 -0.022 0.000 1.033 254 I CA 0.244 61.539 61.300 -0.009 0.000 1.253 254 I CB 1.244 39.240 38.000 -0.007 0.000 1.396 254 I HN 0.456 nan 8.210 nan 0.000 0.476 255 T N 4.469 119.013 114.554 -0.018 0.000 2.749 255 T HA 0.128 4.478 4.350 -0.000 0.000 0.287 255 T C -0.278 174.407 174.700 -0.024 0.000 0.970 255 T CA -0.402 61.684 62.100 -0.023 0.000 0.980 255 T CB 0.861 69.719 68.868 -0.017 0.000 0.924 255 T HN 0.396 nan 8.240 nan 0.000 0.456 256 D N 3.273 123.657 120.400 -0.027 0.000 2.336 256 D HA 0.093 4.733 4.640 -0.000 0.000 0.249 256 D C 1.428 177.711 176.300 -0.028 0.000 1.213 256 D CA -0.757 53.227 54.000 -0.026 0.000 0.870 256 D CB 0.532 41.317 40.800 -0.025 0.000 1.076 256 D HN 0.628 nan 8.370 nan 0.000 0.483 257 I N 1.071 121.621 120.570 -0.034 0.000 3.291 257 I HA -0.039 4.131 4.170 -0.000 0.000 0.279 257 I C 0.924 177.017 176.117 -0.040 0.000 1.294 257 I CA 0.309 61.585 61.300 -0.041 0.000 1.428 257 I CB 0.078 38.046 38.000 -0.054 0.000 1.070 257 I HN 0.255 nan 8.210 nan 0.000 0.478 258 L N 0.518 121.721 121.223 -0.033 0.000 2.253 258 L HA 0.159 4.499 4.340 -0.000 0.000 0.205 258 L C 2.186 179.044 176.870 -0.020 0.000 1.078 258 L CA 0.514 55.338 54.840 -0.028 0.000 0.805 258 L CB -0.266 41.778 42.059 -0.026 0.000 0.963 258 L HN 0.175 nan 8.230 nan 0.000 0.459 259 E N -0.556 119.632 120.200 -0.019 0.000 2.476 259 E HA 0.060 4.410 4.350 -0.000 0.000 0.199 259 E C -0.124 176.468 176.600 -0.013 0.000 1.021 259 E CA -0.098 56.293 56.400 -0.015 0.000 0.907 259 E CB 0.198 29.889 29.700 -0.015 0.000 0.974 259 E HN 0.341 nan 8.360 nan 0.000 0.489 260 N N 2.366 121.056 118.700 -0.016 0.000 2.727 260 N HA -0.122 4.618 4.740 -0.000 0.000 0.249 260 N C -1.031 174.470 175.510 -0.015 0.000 1.048 260 N CA 0.820 53.861 53.050 -0.014 0.000 0.714 260 N CB -0.371 38.112 38.487 -0.007 0.000 0.959 260 N HN 0.198 nan 8.380 nan 0.000 0.544 261 D N -0.330 120.057 120.400 -0.022 0.000 2.490 261 D HA 0.478 5.118 4.640 -0.000 0.000 0.232 261 D C -0.483 175.792 176.300 -0.042 0.000 1.053 261 D CA -0.062 53.919 54.000 -0.031 0.000 0.914 261 D CB 1.801 42.584 40.800 -0.028 0.000 1.431 261 D HN -0.101 nan 8.370 nan 0.000 0.483 262 S N 0.448 116.110 115.700 -0.064 0.000 2.521 262 S HA 0.437 4.907 4.470 -0.000 0.000 0.295 262 S C -0.801 173.745 174.600 -0.090 0.000 1.098 262 S CA -0.630 57.526 58.200 -0.075 0.000 0.999 262 S CB 1.682 64.827 63.200 -0.093 0.000 1.034 262 S HN 0.304 nan 8.310 nan 0.000 0.483 263 L N 3.584 124.766 121.223 -0.068 0.000 2.265 263 L HA 0.698 5.038 4.340 -0.000 0.000 0.288 263 L C 0.122 176.948 176.870 -0.074 0.000 1.058 263 L CA -0.068 54.732 54.840 -0.066 0.000 0.809 263 L CB 0.363 42.398 42.059 -0.039 0.000 1.179 263 L HN 0.757 nan 8.230 nan 0.000 0.429 264 A N 5.385 128.143 122.820 -0.103 0.000 2.331 264 A HA 0.567 4.887 4.320 -0.000 0.000 0.283 264 A C -0.927 176.640 177.584 -0.028 0.000 1.142 264 A CA -0.455 51.529 52.037 -0.089 0.000 0.812 264 A CB 0.550 19.456 19.000 -0.156 0.000 1.074 264 A HN 0.735 nan 8.150 nan 0.000 0.497 265 L N 2.757 123.988 121.223 0.013 0.000 2.342 265 L HA 0.731 5.071 4.340 -0.000 0.000 0.276 265 L C -0.092 176.825 176.870 0.079 0.000 0.997 265 L CA -0.209 54.653 54.840 0.036 0.000 0.838 265 L CB 1.181 43.262 42.059 0.037 0.000 1.224 265 L HN 0.785 nan 8.230 nan 0.000 0.416 266 A N 6.511 129.371 122.820 0.068 0.000 2.303 266 A HA 0.843 5.163 4.320 -0.000 0.000 0.320 266 A C -0.989 176.647 177.584 0.086 0.000 1.192 266 A CA -0.494 51.600 52.037 0.094 0.000 0.821 266 A CB 0.618 19.664 19.000 0.076 0.000 1.188 266 A HN 0.557 nan 8.150 nan 0.000 0.492 267 I N 1.762 122.402 120.570 0.117 0.000 2.498 267 I HA 0.797 4.967 4.170 -0.000 0.000 0.290 267 I C 0.505 176.682 176.117 0.099 0.000 1.032 267 I CA 0.210 61.558 61.300 0.080 0.000 1.073 267 I CB 1.113 39.140 38.000 0.044 0.000 1.251 267 I HN 1.119 nan 8.210 nan 0.000 0.426 268 G N 5.161 114.002 108.800 0.067 0.000 2.347 268 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.477 268 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.477 268 G C 0.015 174.945 174.900 0.050 0.000 1.349 268 G CA -0.706 44.433 45.100 0.066 0.000 1.000 268 G HN 0.426 nan 8.290 nan 0.000 0.605 269 N N 0.008 118.734 118.700 0.044 0.000 2.289 269 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 269 N C 1.290 176.820 175.510 0.034 0.000 1.016 269 N CA 1.322 54.393 53.050 0.034 0.000 0.872 269 N CB 0.147 38.652 38.487 0.029 0.000 0.973 269 N HN 0.541 nan 8.380 nan 0.000 0.433 270 E N -0.027 120.197 120.200 0.040 0.000 2.437 270 E HA 0.254 4.604 4.350 -0.000 0.000 0.195 270 E C 1.118 177.744 176.600 0.044 0.000 1.029 270 E CA -0.257 56.165 56.400 0.037 0.000 0.948 270 E CB 0.163 29.883 29.700 0.033 0.000 1.082 270 E HN 0.194 nan 8.360 nan 0.000 0.456 271 A N 1.198 124.048 122.820 0.050 0.000 1.986 271 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 271 A C 2.302 179.918 177.584 0.054 0.000 1.171 271 A CA 1.865 53.936 52.037 0.057 0.000 0.640 271 A CB -0.249 18.782 19.000 0.053 0.000 0.811 271 A HN 0.294 nan 8.150 nan 0.000 0.451 272 A N -0.708 122.137 122.820 0.042 0.000 2.067 272 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 272 A C 1.902 179.509 177.584 0.038 0.000 1.158 272 A CA 1.462 53.522 52.037 0.038 0.000 0.661 272 A CB -0.245 18.771 19.000 0.027 0.000 0.801 272 A HN 0.335 nan 8.150 nan 0.000 0.452 273 K N -0.024 120.397 120.400 0.035 0.000 2.280 273 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 273 K C 1.812 178.437 176.600 0.042 0.000 1.047 273 K CA 1.031 57.331 56.287 0.022 0.000 0.942 273 K CB -0.798 31.708 32.500 0.009 0.000 0.739 273 K HN 0.391 nan 8.250 nan 0.000 0.457 274 V N 1.630 121.602 119.914 0.097 0.000 2.343 274 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 274 V C 2.121 178.352 176.094 0.228 0.000 1.051 274 V CA 1.657 64.084 62.300 0.212 0.000 1.036 274 V CB -0.430 31.513 31.823 0.200 0.000 0.654 274 V HN 0.372 nan 8.190 nan 0.000 0.451 275 E N 0.171 120.447 120.200 0.127 0.000 2.058 275 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 275 E C 2.280 178.923 176.600 0.071 0.000 0.997 275 E CA 1.586 58.046 56.400 0.101 0.000 0.801 275 E CB -0.207 29.528 29.700 0.059 0.000 0.746 275 E HN 0.533 nan 8.360 nan 0.000 0.450 276 K N 0.774 121.193 120.400 0.031 0.000 2.026 276 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 276 K C 2.210 178.769 176.600 -0.069 0.000 1.048 276 K CA 1.178 57.458 56.287 -0.012 0.000 0.929 276 K CB -0.135 32.352 32.500 -0.022 0.000 0.713 276 K HN 0.089 nan 8.250 nan 0.000 0.439 277 A N 0.190 122.928 122.820 -0.136 0.000 1.908 277 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 277 A C 1.554 178.794 177.584 -0.573 0.000 1.181 277 A CA 1.428 53.215 52.037 -0.417 0.000 0.627 277 A CB -0.483 18.142 19.000 -0.626 0.000 0.818 277 A HN 0.404 nan 8.150 nan 0.000 0.445 278 F N -1.335 118.607 119.950 -0.013 0.000 2.682 278 F HA 0.234 4.761 4.527 0.000 0.000 0.308 278 F C 0.257 176.052 175.800 -0.007 0.000 1.093 278 F CA -0.185 57.808 58.000 -0.011 0.000 1.244 278 F CB -0.422 38.572 39.000 -0.010 0.000 1.052 278 F HN 0.183 nan 8.300 nan 0.000 0.573 279 N N 1.027 119.787 118.700 0.100 0.000 2.642 279 N HA -0.149 4.591 4.740 -0.000 0.000 0.269 279 N C -1.052 174.506 175.510 0.081 0.000 1.073 279 N CA 0.075 53.165 53.050 0.066 0.000 0.748 279 N CB -0.752 37.758 38.487 0.038 0.000 0.894 279 N HN 0.113 nan 8.380 nan 0.000 0.548 280 V N -0.238 119.729 119.914 0.087 0.000 3.178 280 V HA 0.659 4.779 4.120 -0.000 0.000 0.302 280 V C -0.422 175.705 176.094 0.054 0.000 1.262 280 V CA -0.539 61.806 62.300 0.075 0.000 1.030 280 V CB 2.455 34.342 31.823 0.107 0.000 1.074 280 V HN 0.278 nan 8.190 nan 0.000 0.438 281 T N 4.536 119.111 114.554 0.035 0.000 2.770 281 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 281 T C -0.683 174.030 174.700 0.023 0.000 0.988 281 T CA -0.375 61.742 62.100 0.028 0.000 0.957 281 T CB 0.490 69.370 68.868 0.020 0.000 0.930 281 T HN 0.492 nan 8.240 nan 0.000 0.443 282 L N 4.688 125.926 121.223 0.026 0.000 2.410 282 L HA 0.405 4.745 4.340 -0.000 0.000 0.273 282 L C 0.519 177.397 176.870 0.014 0.000 1.144 282 L CA -0.136 54.716 54.840 0.020 0.000 0.863 282 L CB 0.640 42.715 42.059 0.027 0.000 1.140 282 L HN 0.721 nan 8.230 nan 0.000 0.463 283 E N 4.426 124.631 120.200 0.008 0.000 2.218 283 E HA 0.145 4.495 4.350 -0.000 0.000 0.263 283 E C -0.028 176.574 176.600 0.004 0.000 0.879 283 E CA -0.693 55.711 56.400 0.006 0.000 0.762 283 E CB 0.888 30.590 29.700 0.004 0.000 1.166 283 E HN 0.526 nan 8.360 nan 0.000 0.415 284 N N 4.944 123.646 118.700 0.005 0.000 2.727 284 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 284 N C -0.820 174.692 175.510 0.004 0.000 1.048 284 N CA 1.391 54.443 53.050 0.003 0.000 0.714 284 N CB -1.343 37.144 38.487 -0.000 0.000 0.959 284 N HN 0.834 nan 8.380 nan 0.000 0.544 285 N N -3.347 115.358 118.700 0.009 0.000 2.909 285 N HA -0.192 4.548 4.740 -0.000 0.000 0.242 285 N C -0.253 175.264 175.510 0.012 0.000 0.975 285 N CA 1.755 54.813 53.050 0.014 0.000 0.921 285 N CB -1.863 36.632 38.487 0.013 0.000 1.112 285 N HN 0.911 nan 8.380 nan 0.000 0.581 286 T N -3.013 111.543 114.554 0.004 0.000 2.916 286 T HA 0.909 5.259 4.350 -0.000 0.000 0.292 286 T C -0.563 174.131 174.700 -0.010 0.000 1.064 286 T CA -0.099 61.998 62.100 -0.005 0.000 1.011 286 T CB 3.158 72.020 68.868 -0.009 0.000 1.152 286 T HN 0.576 nan 8.240 nan 0.000 0.510 287 A N 1.134 123.937 122.820 -0.027 0.000 2.594 287 A HA 0.630 4.949 4.320 -0.000 0.000 0.296 287 A C -1.542 176.004 177.584 -0.063 0.000 1.056 287 A CA -0.869 51.149 52.037 -0.033 0.000 0.693 287 A CB 1.274 20.262 19.000 -0.020 0.000 1.278 287 A HN 1.039 nan 8.150 nan 0.000 0.408 288 L N 2.026 123.218 121.223 -0.052 0.000 2.319 288 L HA 0.534 4.874 4.340 -0.000 0.000 0.280 288 L C -0.697 176.120 176.870 -0.088 0.000 1.099 288 L CA 0.097 54.899 54.840 -0.063 0.000 0.828 288 L CB 0.329 42.365 42.059 -0.037 0.000 1.150 288 L HN 0.534 nan 8.230 nan 0.000 0.442 289 L N 6.207 127.346 121.223 -0.140 0.000 2.272 289 L HA 0.390 4.730 4.340 -0.000 0.000 0.284 289 L C 0.144 176.960 176.870 -0.090 0.000 1.045 289 L CA -0.602 54.129 54.840 -0.182 0.000 0.842 289 L CB 0.437 42.245 42.059 -0.418 0.000 1.224 289 L HN 0.558 nan 8.230 nan 0.000 0.430 290 K N 2.285 122.665 120.400 -0.032 0.000 2.383 290 K HA 0.307 4.627 4.320 -0.000 0.000 0.286 290 K C 1.080 177.683 176.600 0.004 0.000 1.051 290 K CA 0.600 56.880 56.287 -0.010 0.000 0.974 290 K CB 0.928 33.431 32.500 0.005 0.000 0.968 290 K HN 0.847 nan 8.250 nan 0.000 0.475 291 G N 1.540 110.339 108.800 -0.002 0.000 2.179 291 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 291 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 291 G C 0.120 175.028 174.900 0.013 0.000 0.977 291 G CA -0.063 45.043 45.100 0.009 0.000 0.641 291 G HN 0.452 nan 8.290 nan 0.000 0.533 292 V N 1.911 121.825 119.914 -0.001 0.000 2.389 292 V HA 0.425 4.545 4.120 -0.000 0.000 0.264 292 V C 1.449 177.535 176.094 -0.012 0.000 1.049 292 V CA 0.496 62.798 62.300 0.004 0.000 0.932 292 V CB 1.227 33.027 31.823 -0.038 0.000 1.011 292 V HN 0.983 nan 8.190 nan 0.000 0.475 293 V N 1.640 121.560 119.914 0.011 0.000 3.485 293 V HA 0.386 4.506 4.120 -0.000 0.000 0.280 293 V C 0.651 176.760 176.094 0.025 0.000 1.495 293 V CA 0.344 62.648 62.300 0.007 0.000 1.018 293 V CB 0.827 32.653 31.823 0.004 0.000 0.818 293 V HN 0.629 nan 8.190 nan 0.000 0.436 294 S N 0.738 116.463 115.700 0.042 0.000 2.474 294 S HA 0.506 4.976 4.470 -0.000 0.000 0.321 294 S C 0.768 175.408 174.600 0.066 0.000 1.080 294 S CA -0.415 57.820 58.200 0.058 0.000 1.106 294 S CB 1.739 64.974 63.200 0.058 0.000 0.984 294 S HN 0.467 nan 8.310 nan 0.000 0.464 295 R N 4.087 124.632 120.500 0.074 0.000 2.070 295 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 295 R C 2.285 178.610 176.300 0.043 0.000 1.138 295 R CA 2.127 58.264 56.100 0.060 0.000 0.936 295 R CB -0.261 30.094 30.300 0.092 0.000 0.839 295 R HN 0.816 nan 8.270 nan 0.000 0.429 296 K N 0.156 120.618 120.400 0.103 0.000 2.147 296 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 296 K C 1.898 178.522 176.600 0.041 0.000 1.049 296 K CA 1.643 57.989 56.287 0.097 0.000 0.936 296 K CB -0.076 32.535 32.500 0.187 0.000 0.722 296 K HN 0.131 nan 8.250 nan 0.000 0.446 297 K N 0.492 120.919 120.400 0.045 0.000 2.287 297 K HA 0.020 4.340 4.320 -0.000 0.000 0.199 297 K C 1.723 178.338 176.600 0.025 0.000 1.061 297 K CA 0.395 56.699 56.287 0.030 0.000 0.976 297 K CB 0.448 32.969 32.500 0.036 0.000 0.898 297 K HN 0.196 nan 8.250 nan 0.000 0.492 298 Q N -0.260 119.571 119.800 0.053 0.000 2.317 298 Q HA 0.090 4.430 4.340 -0.000 0.000 0.220 298 Q C 1.449 177.544 176.000 0.158 0.000 0.873 298 Q CA 0.007 55.866 55.803 0.092 0.000 0.936 298 Q CB 1.333 30.142 28.738 0.120 0.000 1.105 298 Q HN 0.053 nan 8.270 nan 0.000 0.520 299 V N -0.995 118.988 119.914 0.115 0.000 2.735 299 V HA -0.061 4.059 4.120 -0.000 0.000 0.234 299 V C 1.964 178.030 176.094 -0.047 0.000 1.121 299 V CA 0.527 62.926 62.300 0.165 0.000 1.160 299 V CB -0.150 31.761 31.823 0.147 0.000 0.908 299 V HN 0.025 nan 8.190 nan 0.000 0.495 300 V N 1.238 121.065 119.914 -0.145 0.000 2.252 300 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 300 V C -0.039 175.939 176.094 -0.195 0.000 1.056 300 V CA 2.901 65.034 62.300 -0.278 0.000 1.022 300 V CB -1.880 29.674 31.823 -0.449 0.000 0.641 300 V HN 0.488 nan 8.190 nan 0.000 0.445 301 P HA -0.091 nan 4.420 nan 0.000 0.216 301 P C 1.913 179.128 177.300 -0.141 0.000 1.153 301 P CA 1.814 64.846 63.100 -0.114 0.000 0.844 301 P CB -0.230 31.424 31.700 -0.078 0.000 0.787 302 V N -3.057 116.743 119.914 -0.190 0.000 2.453 302 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 302 V C 2.181 178.107 176.094 -0.279 0.000 1.048 302 V CA 1.299 63.441 62.300 -0.264 0.000 1.049 302 V CB -1.784 29.790 31.823 -0.415 0.000 0.672 302 V HN -0.055 nan 8.190 nan 0.000 0.457 303 L N 1.193 122.256 121.223 -0.265 0.000 2.056 303 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 303 L C 2.640 179.433 176.870 -0.128 0.000 1.078 303 L CA 2.591 57.322 54.840 -0.182 0.000 0.749 303 L CB -1.279 40.706 42.059 -0.124 0.000 0.901 303 L HN 0.414 nan 8.230 nan 0.000 0.433 304 T N -0.571 113.907 114.554 -0.128 0.000 2.684 304 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 304 T C 1.459 176.113 174.700 -0.076 0.000 1.036 304 T CA 1.648 63.693 62.100 -0.092 0.000 1.148 304 T CB -0.292 68.523 68.868 -0.089 0.000 0.863 304 T HN 0.341 nan 8.240 nan 0.000 0.436 305 D N 1.252 121.598 120.400 -0.089 0.000 2.117 305 D HA -0.023 4.617 4.640 -0.000 0.000 0.197 305 D C 2.345 178.601 176.300 -0.073 0.000 0.987 305 D CA 1.271 55.225 54.000 -0.077 0.000 0.829 305 D CB -0.570 40.178 40.800 -0.086 0.000 0.961 305 D HN 0.410 nan 8.370 nan 0.000 0.460 306 A N 0.537 123.301 122.820 -0.094 0.000 1.877 306 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 306 A C 2.198 179.753 177.584 -0.049 0.000 1.186 306 A CA 1.383 53.373 52.037 -0.078 0.000 0.620 306 A CB -0.550 18.389 19.000 -0.102 0.000 0.822 306 A HN 0.171 nan 8.150 nan 0.000 0.443 307 M N -0.293 119.280 119.600 -0.045 0.000 2.562 307 M HA 0.132 4.612 4.480 -0.000 0.000 0.257 307 M C 1.275 177.563 176.300 -0.020 0.000 1.099 307 M CA 0.292 55.577 55.300 -0.025 0.000 1.099 307 M CB -0.349 32.239 32.600 -0.020 0.000 1.427 307 M HN 0.445 nan 8.290 nan 0.000 0.489 308 A N 0.000 122.804 122.820 -0.027 0.000 2.254 308 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 308 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 308 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 308 A HN 0.000 nan 8.150 nan 0.000 0.486