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 3g35_1_B DATA FIRST_RESID 27 DATA SEQUENCE SAVQQKLAAL EKSSGGRLGV ALIDTADNTQ VXLYRGDERF PMCSTSKVMA DATA SEQUENCE AAAVLKQSET QKQLLNQPVE IKPADLVNYN PIAEKHVNGT MTLAELSAAA DATA SEQUENCE LQYSDNTAMN KLIAQLGGPG GVTAFARAIG DETFRLDRTE PTLNTAIPGD DATA SEQUENCE PRDTTTPRAM AQTLRQLTLG HALGETQRAQ LVTWLKGNTT GAASIRAGLP DATA SEQUENCE TSWTAGDKTG SGXDYGTTND IAVIWPXQGR APLVLVTYFT QPQQNAESRR DATA SEQUENCE DVLASAARII AEGL 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.617 174.600 0.028 0.000 1.055 27 S CA 0.000 58.219 58.200 0.031 0.000 1.107 27 S CB 0.000 63.218 63.200 0.029 0.000 0.593 28 A N 0.667 123.498 122.820 0.018 0.000 1.933 28 A HA 0.117 4.437 4.320 0.000 0.000 0.218 28 A C 2.011 179.597 177.584 0.003 0.000 1.175 28 A CA 2.045 54.088 52.037 0.010 0.000 0.628 28 A CB -1.202 17.802 19.000 0.006 0.000 0.814 28 A HN 1.115 nan 8.150 nan 0.000 0.444 29 V N 0.218 120.135 119.914 0.005 0.000 2.358 29 V HA -0.255 3.865 4.120 0.000 0.000 0.246 29 V C 2.717 178.805 176.094 -0.011 0.000 1.047 29 V CA 1.958 64.253 62.300 -0.007 0.000 1.035 29 V CB -0.731 31.092 31.823 0.000 0.000 0.658 29 V HN 0.571 nan 8.190 nan 0.000 0.452 30 Q N -0.145 119.674 119.800 0.032 0.000 2.061 30 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 30 Q C 2.268 178.295 176.000 0.047 0.000 0.984 30 Q CA 1.867 57.722 55.803 0.087 0.000 0.846 30 Q CB -0.567 28.252 28.738 0.135 0.000 0.902 30 Q HN 0.656 nan 8.270 nan 0.000 0.421 31 Q N 1.241 121.060 119.800 0.031 0.000 2.079 31 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 31 Q C 1.748 177.731 176.000 -0.029 0.000 0.974 31 Q CA 1.276 57.090 55.803 0.019 0.000 0.840 31 Q CB 0.100 28.850 28.738 0.020 0.000 0.898 31 Q HN 0.333 nan 8.270 nan 0.000 0.430 32 K N 0.067 120.437 120.400 -0.050 0.000 2.097 32 K HA -0.048 4.272 4.320 0.000 0.000 0.205 32 K C 2.316 178.833 176.600 -0.140 0.000 1.050 32 K CA 0.907 57.149 56.287 -0.075 0.000 0.938 32 K CB -0.036 32.426 32.500 -0.063 0.000 0.718 32 K HN 0.213 nan 8.250 nan 0.000 0.442 33 L N 0.416 121.507 121.223 -0.220 0.000 2.093 33 L HA -0.160 4.180 4.340 0.000 0.000 0.208 33 L C 2.571 179.106 176.870 -0.557 0.000 1.085 33 L CA 0.996 55.580 54.840 -0.426 0.000 0.755 33 L CB -0.558 41.146 42.059 -0.592 0.000 0.904 33 L HN 0.196 nan 8.230 nan 0.000 0.435 34 A N 0.140 122.715 122.820 -0.410 0.000 1.902 34 A HA -0.174 4.146 4.320 0.000 0.000 0.217 34 A C 2.538 180.097 177.584 -0.041 0.000 1.181 34 A CA 1.747 53.715 52.037 -0.115 0.000 0.623 34 A CB -0.681 18.397 19.000 0.129 0.000 0.818 34 A HN 0.395 nan 8.150 nan 0.000 0.443 35 A N -0.480 122.308 122.820 -0.054 0.000 1.902 35 A HA -0.022 4.298 4.320 0.000 0.000 0.217 35 A C 2.140 179.700 177.584 -0.040 0.000 1.181 35 A CA 1.728 53.748 52.037 -0.028 0.000 0.623 35 A CB -0.629 18.353 19.000 -0.030 0.000 0.818 35 A HN 0.753 nan 8.150 nan 0.000 0.443 36 L N 0.207 121.378 121.223 -0.085 0.000 2.017 36 L HA -0.171 4.169 4.340 0.000 0.000 0.208 36 L C 2.277 179.118 176.870 -0.048 0.000 1.073 36 L CA 2.807 57.593 54.840 -0.090 0.000 0.745 36 L CB -0.729 41.246 42.059 -0.140 0.000 0.894 36 L HN 0.608 nan 8.230 nan 0.000 0.432 37 E N -0.373 119.808 120.200 -0.033 0.000 2.058 37 E HA -0.331 4.019 4.350 0.000 0.000 0.194 37 E C 2.300 178.978 176.600 0.131 0.000 0.997 37 E CA 1.715 58.179 56.400 0.106 0.000 0.801 37 E CB -0.186 29.617 29.700 0.173 0.000 0.746 37 E HN 0.547 nan 8.360 nan 0.000 0.450 38 K N 0.306 120.757 120.400 0.086 0.000 2.063 38 K HA -0.165 4.155 4.320 0.000 0.000 0.208 38 K C 2.327 178.968 176.600 0.069 0.000 1.048 38 K CA 1.753 58.088 56.287 0.082 0.000 0.928 38 K CB -0.204 32.332 32.500 0.060 0.000 0.713 38 K HN 0.181 nan 8.250 nan 0.000 0.442 39 S N -0.024 115.702 115.700 0.044 0.000 2.423 39 S HA -0.140 4.330 4.470 0.000 0.000 0.231 39 S C 1.991 176.623 174.600 0.053 0.000 1.014 39 S CA 1.511 59.730 58.200 0.032 0.000 0.965 39 S CB -0.362 62.839 63.200 0.002 0.000 0.785 39 S HN 0.443 nan 8.310 nan 0.000 0.495 40 S N 0.645 116.396 115.700 0.084 0.000 2.436 40 S HA 0.344 4.814 4.470 0.000 0.000 0.228 40 S C 1.854 176.599 174.600 0.240 0.000 1.014 40 S CA 0.864 59.151 58.200 0.146 0.000 0.950 40 S CB -0.969 62.321 63.200 0.150 0.000 0.784 40 S HN 1.603 nan 8.310 nan 0.000 0.504 41 G N 0.190 109.105 108.800 0.192 0.000 2.179 41 G HA2 -0.082 3.879 3.960 0.000 0.000 0.260 41 G HA3 -0.082 3.879 3.960 0.000 0.000 0.260 41 G C 0.431 175.416 174.900 0.142 0.000 0.977 41 G CA 0.214 45.402 45.100 0.148 0.000 0.641 41 G HN 1.156 nan 8.290 nan 0.000 0.533 42 G N -1.126 107.810 108.800 0.226 0.000 3.119 42 G HA2 0.705 4.665 3.960 0.000 0.000 0.206 42 G HA3 0.705 4.665 3.960 0.000 0.000 0.206 42 G C -0.454 174.500 174.900 0.089 0.000 1.313 42 G CA -0.312 44.783 45.100 -0.008 0.000 1.010 42 G HN 0.545 nan 8.290 nan 0.000 0.578 43 R N -0.515 119.956 120.500 -0.048 0.000 2.439 43 R HA 0.562 4.902 4.340 0.000 0.000 0.310 43 R C -1.717 174.854 176.300 0.451 0.000 0.955 43 R CA -0.612 55.603 56.100 0.192 0.000 0.853 43 R CB 1.357 31.700 30.300 0.071 0.000 1.171 43 R HN 0.352 nan 8.270 nan 0.000 0.449 44 L N 3.376 124.954 121.223 0.591 0.000 2.322 44 L HA 0.730 5.070 4.340 0.000 0.000 0.281 44 L C -0.745 176.418 176.870 0.488 0.000 1.014 44 L CA -0.076 55.101 54.840 0.562 0.000 0.815 44 L CB 2.066 44.372 42.059 0.412 0.000 1.247 44 L HN 0.715 nan 8.230 nan 0.000 0.421 45 G N 4.355 113.158 108.800 0.005 0.000 2.544 45 G HA2 0.641 4.601 3.960 0.000 0.000 0.313 45 G HA3 0.641 4.601 3.960 0.000 0.000 0.313 45 G C -1.833 172.986 174.900 -0.136 0.000 1.316 45 G CA -0.437 44.567 45.100 -0.160 0.000 0.944 45 G HN 0.537 nan 8.290 nan 0.000 0.489 46 V N 0.727 120.655 119.914 0.023 0.000 2.709 46 V HA 0.855 4.975 4.120 0.000 0.000 0.308 46 V C -0.093 175.988 176.094 -0.020 0.000 1.062 46 V CA -0.786 61.496 62.300 -0.030 0.000 0.901 46 V CB 1.751 33.588 31.823 0.022 0.000 1.003 46 V HN 1.242 nan 8.190 nan 0.000 0.425 47 A N 4.380 127.153 122.820 -0.080 0.000 2.402 47 A HA 0.855 5.175 4.320 0.000 0.000 0.291 47 A C -1.465 176.082 177.584 -0.063 0.000 1.051 47 A CA -0.433 51.573 52.037 -0.051 0.000 0.716 47 A CB 1.452 20.419 19.000 -0.056 0.000 1.223 47 A HN 0.931 nan 8.150 nan 0.000 0.425 48 L N 3.208 124.409 121.223 -0.037 0.000 2.317 48 L HA 0.817 5.157 4.340 0.000 0.000 0.281 48 L C -1.071 175.774 176.870 -0.042 0.000 1.024 48 L CA -0.353 54.462 54.840 -0.042 0.000 0.810 48 L CB 1.136 43.181 42.059 -0.025 0.000 1.240 48 L HN 0.583 nan 8.230 nan 0.000 0.427 49 I N 4.089 124.624 120.570 -0.059 0.000 2.389 49 I HA 0.317 4.487 4.170 0.000 0.000 0.288 49 I C -1.005 175.067 176.117 -0.074 0.000 0.999 49 I CA -0.577 60.688 61.300 -0.058 0.000 1.129 49 I CB 1.713 39.675 38.000 -0.063 0.000 1.288 49 I HN 0.537 nan 8.210 nan 0.000 0.444 50 D N 4.502 124.865 120.400 -0.062 0.000 2.359 50 D HA 0.100 4.740 4.640 0.000 0.000 0.230 50 D C 1.199 177.455 176.300 -0.073 0.000 1.118 50 D CA -0.286 53.670 54.000 -0.074 0.000 0.844 50 D CB 1.432 42.199 40.800 -0.054 0.000 1.059 50 D HN 0.666 nan 8.370 nan 0.000 0.493 51 T N 0.898 115.395 114.554 -0.095 0.000 3.160 51 T HA 0.064 4.414 4.350 0.000 0.000 0.257 51 T C 1.687 176.350 174.700 -0.061 0.000 1.147 51 T CA 0.624 62.678 62.100 -0.077 0.000 1.064 51 T CB 0.069 68.882 68.868 -0.091 0.000 0.949 51 T HN 0.265 nan 8.240 nan 0.000 0.526 52 A N 2.736 125.517 122.820 -0.065 0.000 1.933 52 A HA -0.004 4.316 4.320 0.000 0.000 0.218 52 A C 1.857 179.420 177.584 -0.034 0.000 1.175 52 A CA 1.590 53.596 52.037 -0.050 0.000 0.628 52 A CB -0.303 18.663 19.000 -0.057 0.000 0.814 52 A HN 0.759 nan 8.150 nan 0.000 0.444 53 D N -4.546 115.835 120.400 -0.033 0.000 2.530 53 D HA 0.065 4.705 4.640 0.000 0.000 0.253 53 D C 0.002 176.290 176.300 -0.021 0.000 1.338 53 D CA 0.005 53.991 54.000 -0.022 0.000 0.806 53 D CB -0.800 39.989 40.800 -0.018 0.000 1.160 53 D HN 0.122 nan 8.370 nan 0.000 0.514 54 N N 0.628 119.312 118.700 -0.027 0.000 2.714 54 N HA -0.147 4.593 4.740 0.000 0.000 0.250 54 N C -0.357 175.141 175.510 -0.020 0.000 1.117 54 N CA 1.518 54.553 53.050 -0.024 0.000 0.719 54 N CB -2.046 36.431 38.487 -0.017 0.000 1.081 54 N HN 0.705 nan 8.380 nan 0.000 0.557 55 T N -2.442 112.100 114.554 -0.020 0.000 2.899 55 T HA 0.576 4.926 4.350 0.000 0.000 0.284 55 T C 0.264 174.955 174.700 -0.016 0.000 1.004 55 T CA -0.454 61.638 62.100 -0.014 0.000 1.043 55 T CB 2.235 71.097 68.868 -0.010 0.000 1.013 55 T HN 0.148 nan 8.240 nan 0.000 0.518 56 Q N 0.245 120.040 119.800 -0.008 0.000 2.423 56 Q HA 0.723 5.063 4.340 0.000 0.000 0.278 56 Q C -1.169 174.834 176.000 0.004 0.000 1.097 56 Q CA -1.047 54.752 55.803 -0.006 0.000 0.809 56 Q CB 2.781 31.516 28.738 -0.004 0.000 1.391 56 Q HN 0.579 nan 8.270 nan 0.000 0.428 60 Y N 2.973 123.287 120.300 0.024 0.000 2.332 60 Y HA 0.496 5.046 4.550 0.000 0.000 0.325 60 Y C 0.302 176.257 175.900 0.092 0.000 1.054 60 Y CA -0.722 57.407 58.100 0.049 0.000 1.119 60 Y CB 1.402 39.885 38.460 0.039 0.000 1.168 60 Y HN 0.592 nan 8.280 nan 0.000 0.439 61 R N 2.875 123.195 120.500 -0.300 0.000 3.502 61 R HA -0.233 4.107 4.340 0.000 0.000 0.266 61 R C 1.131 177.512 176.300 0.134 0.000 1.077 61 R CA 0.792 56.863 56.100 -0.048 0.000 0.718 61 R CB -1.616 28.755 30.300 0.119 0.000 1.120 61 R HN 0.987 nan 8.270 nan 0.000 0.457 62 G N 0.159 109.000 108.800 0.068 0.000 2.471 62 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 62 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 62 G C 0.805 175.768 174.900 0.105 0.000 1.125 62 G CA 0.780 45.931 45.100 0.085 0.000 0.775 62 G HN 0.367 nan 8.290 nan 0.000 0.548 63 D N 0.104 120.557 120.400 0.087 0.000 2.431 63 D HA 0.103 4.743 4.640 0.000 0.000 0.213 63 D C 0.367 176.714 176.300 0.078 0.000 1.130 63 D CA -0.007 54.038 54.000 0.075 0.000 0.834 63 D CB 0.652 41.472 40.800 0.034 0.000 0.985 63 D HN 0.414 nan 8.370 nan 0.000 0.504 64 E N 1.149 121.422 120.200 0.121 0.000 2.313 64 E HA 0.275 4.626 4.350 0.000 0.000 0.272 64 E C 0.244 176.895 176.600 0.086 0.000 1.038 64 E CA -0.386 56.035 56.400 0.034 0.000 0.863 64 E CB 1.707 31.370 29.700 -0.062 0.000 1.060 64 E HN -0.122 nan 8.360 nan 0.000 0.402 65 R N 1.791 122.250 120.500 -0.068 0.000 2.438 65 R HA 0.313 4.653 4.340 0.000 0.000 0.287 65 R C -0.748 175.411 176.300 -0.236 0.000 1.077 65 R CA 0.156 56.234 56.100 -0.037 0.000 1.034 65 R CB 0.429 30.683 30.300 -0.078 0.000 0.993 65 R HN 0.332 nan 8.270 nan 0.000 0.459 66 F N 2.548 122.465 119.950 -0.055 0.000 2.576 66 F HA 0.353 4.880 4.527 0.000 0.000 0.313 66 F C -1.952 173.684 175.800 -0.274 0.000 1.078 66 F CA -2.870 55.039 58.000 -0.152 0.000 0.921 66 F CB 1.895 40.806 39.000 -0.149 0.000 1.232 66 F HN 0.344 nan 8.300 nan 0.000 0.459 67 P HA 0.178 nan 4.420 nan 0.000 0.271 67 P C 0.339 177.477 177.300 -0.270 0.000 1.226 67 P CA 0.104 63.112 63.100 -0.152 0.000 0.765 67 P CB 0.610 32.247 31.700 -0.105 0.000 0.835 68 M N 1.309 120.756 119.600 -0.254 0.000 2.254 68 M HA -0.105 4.375 4.480 0.000 0.000 0.265 68 M C 1.072 177.303 176.300 -0.115 0.000 1.066 68 M CA 0.922 56.068 55.300 -0.258 0.000 1.123 68 M CB -0.650 31.905 32.600 -0.074 0.000 1.388 68 M HN 0.413 nan 8.290 nan 0.000 0.425 69 C N -0.916 118.342 119.300 -0.070 0.000 0.168 69 C HA -0.282 4.178 4.460 0.000 0.000 0.017 69 C C 2.150 177.160 174.990 0.033 0.000 0.171 69 C CA 0.728 59.739 59.018 -0.012 0.000 0.499 69 C CB -1.768 25.968 27.740 -0.006 0.000 3.212 69 C HN 0.553 nan 8.230 nan 0.000 1.118 70 S N 0.931 116.661 115.700 0.050 0.000 2.547 70 S HA -0.096 4.374 4.470 0.000 0.000 0.235 70 S C 1.682 176.346 174.600 0.107 0.000 0.980 70 S CA 1.576 59.821 58.200 0.074 0.000 0.941 70 S CB -0.482 62.756 63.200 0.063 0.000 0.763 70 S HN 0.976 nan 8.310 nan 0.000 0.532 71 T N 0.616 115.249 114.554 0.132 0.000 2.929 71 T HA -0.111 4.239 4.350 0.000 0.000 0.271 71 T C 1.881 176.708 174.700 0.211 0.000 1.085 71 T CA 1.350 63.562 62.100 0.187 0.000 1.125 71 T CB -0.610 68.432 68.868 0.289 0.000 0.874 71 T HN 0.481 nan 8.240 nan 0.000 0.494 72 S N 1.540 117.365 115.700 0.209 0.000 2.474 72 S HA -0.035 4.435 4.470 0.000 0.000 0.235 72 S C 1.865 176.599 174.600 0.224 0.000 0.997 72 S CA 0.526 58.903 58.200 0.294 0.000 0.949 72 S CB -0.508 62.839 63.200 0.245 0.000 0.766 72 S HN 0.626 nan 8.310 nan 0.000 0.517 73 K N 0.870 121.360 120.400 0.149 0.000 2.209 73 K HA 0.014 4.334 4.320 0.000 0.000 0.204 73 K C 1.885 178.539 176.600 0.090 0.000 1.048 73 K CA 1.156 57.504 56.287 0.101 0.000 0.940 73 K CB -0.461 32.083 32.500 0.072 0.000 0.729 73 K HN 0.285 nan 8.250 nan 0.000 0.451 74 V N 1.224 121.208 119.914 0.117 0.000 2.343 74 V HA -0.265 3.855 4.120 0.000 0.000 0.247 74 V C 2.258 178.409 176.094 0.095 0.000 1.051 74 V CA 1.497 63.864 62.300 0.112 0.000 1.036 74 V CB -0.320 31.578 31.823 0.125 0.000 0.654 74 V HN 0.358 nan 8.190 nan 0.000 0.451 75 M N -0.356 119.300 119.600 0.094 0.000 2.175 75 M HA -0.046 4.434 4.480 0.000 0.000 0.264 75 M C 2.365 178.673 176.300 0.014 0.000 1.063 75 M CA 1.996 57.313 55.300 0.029 0.000 1.119 75 M CB -1.419 31.045 32.600 -0.227 0.000 1.377 75 M HN 0.407 nan 8.290 nan 0.000 0.415 76 A N 0.138 122.985 122.820 0.046 0.000 1.873 76 A HA 0.031 4.351 4.320 0.000 0.000 0.215 76 A C 2.418 179.962 177.584 -0.066 0.000 1.186 76 A CA 2.030 54.068 52.037 0.002 0.000 0.616 76 A CB -0.940 18.086 19.000 0.044 0.000 0.823 76 A HN 0.449 nan 8.150 nan 0.000 0.442 77 A N -0.118 122.682 122.820 -0.032 0.000 1.902 77 A HA 0.158 4.478 4.320 0.000 0.000 0.217 77 A C 2.492 180.063 177.584 -0.021 0.000 1.181 77 A CA 2.102 54.123 52.037 -0.027 0.000 0.623 77 A CB -1.007 17.989 19.000 -0.007 0.000 0.818 77 A HN 1.068 nan 8.150 nan 0.000 0.443 78 A N -0.193 122.598 122.820 -0.049 0.000 1.933 78 A HA 0.168 4.488 4.320 0.000 0.000 0.218 78 A C 2.469 179.696 177.584 -0.594 0.000 1.175 78 A CA 2.001 53.965 52.037 -0.122 0.000 0.628 78 A CB -0.913 18.130 19.000 0.072 0.000 0.814 78 A HN 1.037 nan 8.150 nan 0.000 0.444 79 A N -0.586 121.691 122.820 -0.905 0.000 1.933 79 A HA 0.017 4.337 4.320 0.000 0.000 0.218 79 A C 2.201 179.470 177.584 -0.524 0.000 1.175 79 A CA 1.720 53.007 52.037 -1.251 0.000 0.628 79 A CB -0.832 17.731 19.000 -0.728 0.000 0.814 79 A HN 0.378 nan 8.150 nan 0.000 0.444 80 V N 0.086 119.837 119.914 -0.273 0.000 2.427 80 V HA -0.237 3.883 4.120 0.000 0.000 0.248 80 V C 2.540 178.590 176.094 -0.073 0.000 1.051 80 V CA 1.803 64.030 62.300 -0.121 0.000 1.048 80 V CB -0.752 31.038 31.823 -0.055 0.000 0.666 80 V HN 0.563 nan 8.190 nan 0.000 0.456 81 L N -0.041 121.148 121.223 -0.056 0.000 2.042 81 L HA -0.222 4.118 4.340 0.000 0.000 0.210 81 L C 2.628 179.476 176.870 -0.037 0.000 1.076 81 L CA 1.798 56.636 54.840 -0.003 0.000 0.749 81 L CB -0.587 41.496 42.059 0.040 0.000 0.893 81 L HN 0.295 nan 8.230 nan 0.000 0.432 82 K N 0.435 120.769 120.400 -0.110 0.000 2.063 82 K HA -0.211 4.109 4.320 0.000 0.000 0.208 82 K C 2.064 178.658 176.600 -0.011 0.000 1.048 82 K CA 1.618 57.889 56.287 -0.026 0.000 0.928 82 K CB -0.240 32.265 32.500 0.009 0.000 0.713 82 K HN 0.293 nan 8.250 nan 0.000 0.442 83 Q N -0.134 119.637 119.800 -0.049 0.000 2.135 83 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 83 Q C 1.949 177.949 176.000 -0.000 0.000 0.981 83 Q CA 1.860 57.654 55.803 -0.015 0.000 0.856 83 Q CB -0.233 28.488 28.738 -0.027 0.000 0.902 83 Q HN 0.556 nan 8.270 nan 0.000 0.425 84 S N 0.162 115.861 115.700 -0.001 0.000 2.507 84 S HA -0.117 4.353 4.470 0.000 0.000 0.235 84 S C 1.426 176.033 174.600 0.011 0.000 0.988 84 S CA 0.713 58.919 58.200 0.010 0.000 0.944 84 S CB -0.052 63.160 63.200 0.019 0.000 0.762 84 S HN 0.323 nan 8.310 nan 0.000 0.526 85 E N 1.100 121.309 120.200 0.015 0.000 2.150 85 E HA -0.097 4.253 4.350 0.000 0.000 0.193 85 E C 2.231 178.843 176.600 0.018 0.000 0.985 85 E CA 1.651 58.063 56.400 0.020 0.000 0.814 85 E CB -0.186 29.533 29.700 0.032 0.000 0.752 85 E HN 0.939 nan 8.360 nan 0.000 0.466 86 T N -2.077 112.488 114.554 0.019 0.000 3.042 86 T HA 0.023 4.373 4.350 0.000 0.000 0.245 86 T C 1.116 175.824 174.700 0.013 0.000 1.029 86 T CA -0.113 61.997 62.100 0.017 0.000 1.120 86 T CB 0.085 68.965 68.868 0.021 0.000 0.917 86 T HN -0.094 nan 8.240 nan 0.000 0.467 87 Q N 1.370 121.177 119.800 0.012 0.000 2.681 87 Q HA 0.344 4.685 4.340 0.000 0.000 0.222 87 Q C 0.716 176.722 176.000 0.010 0.000 1.258 87 Q CA -0.331 55.478 55.803 0.010 0.000 1.014 87 Q CB 0.878 29.621 28.738 0.009 0.000 1.384 87 Q HN 0.420 nan 8.270 nan 0.000 0.570 88 K N 0.657 121.063 120.400 0.009 0.000 2.209 88 K HA -0.148 4.172 4.320 0.000 0.000 0.204 88 K C 1.124 177.729 176.600 0.009 0.000 1.048 88 K CA 0.957 57.248 56.287 0.008 0.000 0.940 88 K CB 0.345 32.849 32.500 0.006 0.000 0.729 88 K HN 0.412 nan 8.250 nan 0.000 0.451 89 Q N 0.278 120.083 119.800 0.009 0.000 2.280 89 Q HA 0.040 4.380 4.340 0.000 0.000 0.201 89 Q C 1.656 177.664 176.000 0.013 0.000 0.890 89 Q CA 0.109 55.918 55.803 0.010 0.000 0.947 89 Q CB 0.244 28.986 28.738 0.007 0.000 1.081 89 Q HN 0.190 nan 8.270 nan 0.000 0.502 90 L N 0.426 121.658 121.223 0.015 0.000 2.079 90 L HA -0.141 4.199 4.340 0.000 0.000 0.210 90 L C 1.761 178.646 176.870 0.024 0.000 1.081 90 L CA 1.618 56.467 54.840 0.015 0.000 0.752 90 L CB -0.435 41.632 42.059 0.013 0.000 0.896 90 L HN 0.195 nan 8.230 nan 0.000 0.433 91 L N -0.610 120.636 121.223 0.038 0.000 2.275 91 L HA -0.148 4.192 4.340 0.000 0.000 0.215 91 L C 1.613 178.512 176.870 0.048 0.000 1.119 91 L CA 0.869 55.747 54.840 0.063 0.000 0.790 91 L CB -0.589 41.530 42.059 0.100 0.000 0.919 91 L HN 0.370 nan 8.230 nan 0.000 0.443 92 N N -0.195 118.522 118.700 0.029 0.000 2.280 92 N HA -0.053 4.687 4.740 0.000 0.000 0.192 92 N C 0.608 176.121 175.510 0.005 0.000 1.109 92 N CA 0.037 53.098 53.050 0.017 0.000 0.855 92 N CB 0.242 38.737 38.487 0.014 0.000 0.974 92 N HN 0.251 nan 8.380 nan 0.000 0.482 93 Q N 2.012 121.815 119.800 0.005 0.000 2.271 93 Q HA 0.096 4.436 4.340 0.000 0.000 0.273 93 Q C -2.353 173.640 176.000 -0.011 0.000 1.051 93 Q CA -1.498 54.304 55.803 -0.002 0.000 0.901 93 Q CB 0.723 29.461 28.738 -0.000 0.000 1.174 93 Q HN 0.141 nan 8.270 nan 0.000 0.385 94 P HA 0.089 nan 4.420 nan 0.000 0.279 94 P C -1.107 176.180 177.300 -0.021 0.000 1.239 94 P CA -0.174 62.912 63.100 -0.024 0.000 0.789 94 P CB 1.125 32.813 31.700 -0.020 0.000 0.933 95 V N 3.326 123.223 119.914 -0.029 0.000 2.487 95 V HA 0.222 4.342 4.120 0.000 0.000 0.298 95 V C 0.445 176.527 176.094 -0.021 0.000 1.028 95 V CA -0.738 61.548 62.300 -0.023 0.000 0.860 95 V CB 1.524 33.331 31.823 -0.027 0.000 0.991 95 V HN 0.487 nan 8.190 nan 0.000 0.427 96 E N 4.433 124.626 120.200 -0.011 0.000 2.384 96 E HA 0.247 4.597 4.350 0.000 0.000 0.266 96 E C -0.829 175.770 176.600 -0.002 0.000 1.012 96 E CA -0.154 56.243 56.400 -0.005 0.000 0.901 96 E CB 0.810 30.509 29.700 -0.001 0.000 0.967 96 E HN 0.359 nan 8.360 nan 0.000 0.435 97 I N 3.719 124.293 120.570 0.006 0.000 2.354 97 I HA 0.230 4.400 4.170 0.000 0.000 0.286 97 I C 0.085 176.208 176.117 0.010 0.000 1.007 97 I CA -0.459 60.848 61.300 0.011 0.000 1.167 97 I CB 0.854 38.870 38.000 0.028 0.000 1.320 97 I HN 0.335 nan 8.210 nan 0.000 0.458 98 K N 7.009 127.412 120.400 0.005 0.000 2.118 98 K HA 0.414 4.734 4.320 0.000 0.000 0.254 98 K C -1.609 174.992 176.600 0.001 0.000 0.961 98 K CA -1.463 54.826 56.287 0.003 0.000 0.876 98 K CB 1.385 33.887 32.500 0.003 0.000 1.077 98 K HN 0.128 nan 8.250 nan 0.000 0.440 99 P HA -0.249 nan 4.420 nan 0.000 0.217 99 P C 0.695 177.994 177.300 -0.002 0.000 1.151 99 P CA 1.374 64.472 63.100 -0.004 0.000 0.849 99 P CB 0.135 31.833 31.700 -0.004 0.000 0.787 100 A N -0.707 122.114 122.820 0.000 0.000 2.168 100 A HA -0.148 4.172 4.320 0.000 0.000 0.215 100 A C 1.739 179.325 177.584 0.004 0.000 1.152 100 A CA 1.446 53.484 52.037 0.002 0.000 0.716 100 A CB -1.015 17.987 19.000 0.003 0.000 0.794 100 A HN 0.091 nan 8.150 nan 0.000 0.465 101 D N -0.057 120.345 120.400 0.003 0.000 2.224 101 D HA 0.029 4.669 4.640 0.000 0.000 0.205 101 D C 0.672 176.975 176.300 0.005 0.000 0.965 101 D CA 0.307 54.310 54.000 0.005 0.000 0.852 101 D CB -0.220 40.582 40.800 0.003 0.000 0.947 101 D HN 0.393 nan 8.370 nan 0.000 0.494 102 L N 1.664 122.888 121.223 0.002 0.000 2.499 102 L HA 0.033 4.373 4.340 0.000 0.000 0.273 102 L C 1.192 178.068 176.870 0.010 0.000 1.195 102 L CA -0.333 54.507 54.840 0.001 0.000 0.882 102 L CB 0.665 42.719 42.059 -0.007 0.000 1.133 102 L HN -0.119 nan 8.230 nan 0.000 0.483 103 V N 0.715 120.640 119.914 0.019 0.000 6.597 103 V HA 0.329 4.449 4.120 0.000 0.000 0.271 103 V C 0.971 177.093 176.094 0.046 0.000 1.646 103 V CA 0.047 62.367 62.300 0.032 0.000 0.583 103 V CB 0.508 32.355 31.823 0.039 0.000 1.516 103 V HN 0.846 nan 8.190 nan 0.000 0.369 104 N N -1.113 117.632 118.700 0.075 0.000 2.280 104 N HA 0.118 4.859 4.740 0.000 0.000 0.192 104 N C -0.373 175.252 175.510 0.192 0.000 1.109 104 N CA 0.266 53.376 53.050 0.100 0.000 0.855 104 N CB 0.374 38.911 38.487 0.083 0.000 0.974 104 N HN 0.867 nan 8.380 nan 0.000 0.482 105 Y N 0.716 121.025 120.300 0.014 0.000 2.278 105 Y HA 0.317 4.867 4.550 0.000 0.000 0.328 105 Y C -1.484 174.427 175.900 0.019 0.000 1.166 105 Y CA -0.847 57.264 58.100 0.019 0.000 1.211 105 Y CB 0.679 39.155 38.460 0.027 0.000 1.167 105 Y HN -0.045 nan 8.280 nan 0.000 0.434 106 N N 7.464 125.978 118.700 -0.310 0.000 2.646 106 N HA 0.151 4.891 4.740 0.000 0.000 0.303 106 N C -2.553 172.780 175.510 -0.296 0.000 1.921 106 N CA -1.108 51.806 53.050 -0.226 0.000 0.872 106 N CB 1.062 39.488 38.487 -0.102 0.000 1.327 106 N HN 0.477 nan 8.380 nan 0.000 0.492 107 P HA -0.053 nan 4.420 nan 0.000 0.218 107 P C 1.221 178.368 177.300 -0.256 0.000 1.148 107 P CA 0.829 63.714 63.100 -0.357 0.000 0.822 107 P CB 0.675 32.153 31.700 -0.370 0.000 0.784 108 I N -0.458 119.975 120.570 -0.229 0.000 2.729 108 I HA 0.078 4.249 4.170 0.000 0.000 0.256 108 I C 2.534 178.624 176.117 -0.045 0.000 1.115 108 I CA 0.769 61.963 61.300 -0.177 0.000 1.446 108 I CB -1.947 35.929 38.000 -0.207 0.000 1.176 108 I HN -0.124 nan 8.210 nan 0.000 0.446 109 A N 1.718 124.513 122.820 -0.041 0.000 1.972 109 A HA -0.218 4.103 4.320 0.000 0.000 0.219 109 A C 2.143 179.717 177.584 -0.017 0.000 1.169 109 A CA 1.820 53.866 52.037 0.015 0.000 0.635 109 A CB -0.828 18.165 19.000 -0.013 0.000 0.810 109 A HN 0.662 nan 8.150 nan 0.000 0.446 110 E N -0.469 119.683 120.200 -0.079 0.000 2.204 110 E HA -0.211 4.139 4.350 0.000 0.000 0.195 110 E C 1.285 177.805 176.600 -0.134 0.000 0.990 110 E CA 1.131 57.476 56.400 -0.091 0.000 0.821 110 E CB -0.177 29.464 29.700 -0.099 0.000 0.750 110 E HN 0.310 nan 8.360 nan 0.000 0.477 111 K N 0.373 120.636 120.400 -0.227 0.000 2.365 111 K HA -0.036 4.284 4.320 0.000 0.000 0.199 111 K C 1.016 177.304 176.600 -0.520 0.000 1.045 111 K CA 0.804 56.849 56.287 -0.404 0.000 0.962 111 K CB 0.009 32.178 32.500 -0.553 0.000 0.759 111 K HN 0.464 nan 8.250 nan 0.000 0.469 112 H N -0.382 118.653 119.070 -0.058 0.000 2.592 112 H HA 0.168 4.724 4.556 0.000 0.000 0.279 112 H C -0.051 175.254 175.328 -0.038 0.000 1.089 112 H CA -0.394 55.626 56.048 -0.046 0.000 1.150 112 H CB 0.377 30.108 29.762 -0.050 0.000 1.575 112 H HN -0.217 nan 8.280 nan 0.000 0.547 113 V N 2.826 122.751 119.914 0.018 0.000 2.694 113 V HA -0.127 3.993 4.120 0.000 0.000 0.306 113 V C 0.942 177.041 176.094 0.009 0.000 1.054 113 V CA 0.314 62.619 62.300 0.009 0.000 1.161 113 V CB 0.220 32.034 31.823 -0.015 0.000 0.916 113 V HN 0.641 nan 8.190 nan 0.000 0.490 114 N N 2.393 121.100 118.700 0.011 0.000 2.741 114 N HA -0.156 4.584 4.740 0.000 0.000 0.251 114 N C 0.194 175.715 175.510 0.019 0.000 1.112 114 N CA 1.299 54.355 53.050 0.010 0.000 0.750 114 N CB -1.046 37.442 38.487 0.002 0.000 1.119 114 N HN 0.995 nan 8.380 nan 0.000 0.561 115 G N -1.495 107.326 108.800 0.035 0.000 3.085 115 G HA2 0.761 4.721 3.960 0.000 0.000 0.264 115 G HA3 0.761 4.721 3.960 0.000 0.000 0.264 115 G C -0.605 174.314 174.900 0.031 0.000 1.206 115 G CA 0.416 45.542 45.100 0.044 0.000 0.809 115 G HN 0.366 nan 8.290 nan 0.000 0.592 116 T N -2.573 111.989 114.554 0.015 0.000 2.896 116 T HA 0.760 5.110 4.350 0.000 0.000 0.297 116 T C -0.610 174.021 174.700 -0.115 0.000 1.108 116 T CA -0.672 61.410 62.100 -0.031 0.000 1.004 116 T CB 2.007 70.857 68.868 -0.030 0.000 1.159 116 T HN 0.458 nan 8.240 nan 0.000 0.499 117 M N 1.993 121.515 119.600 -0.130 0.000 2.518 117 M HA 0.474 4.954 4.480 0.000 0.000 0.300 117 M C 0.202 176.434 176.300 -0.113 0.000 1.175 117 M CA -0.854 54.327 55.300 -0.199 0.000 0.890 117 M CB 2.865 35.336 32.600 -0.216 0.000 1.710 117 M HN 1.009 nan 8.290 nan 0.000 0.453 118 T N -1.049 113.444 114.554 -0.100 0.000 2.828 118 T HA 0.383 4.733 4.350 0.000 0.000 0.290 118 T C 1.039 175.713 174.700 -0.044 0.000 1.019 118 T CA -0.734 61.335 62.100 -0.051 0.000 1.031 118 T CB 0.766 69.619 68.868 -0.024 0.000 1.001 118 T HN 0.655 nan 8.240 nan 0.000 0.531 119 L N 1.073 122.285 121.223 -0.019 0.000 2.131 119 L HA -0.041 4.299 4.340 0.000 0.000 0.210 119 L C 3.092 179.958 176.870 -0.007 0.000 1.092 119 L CA 1.503 56.333 54.840 -0.017 0.000 0.759 119 L CB -0.912 41.148 42.059 0.001 0.000 0.903 119 L HN 0.971 nan 8.230 nan 0.000 0.435 120 A N -0.128 122.727 122.820 0.058 0.000 1.902 120 A HA -0.221 4.099 4.320 0.000 0.000 0.217 120 A C 2.152 179.742 177.584 0.010 0.000 1.181 120 A CA 1.619 53.751 52.037 0.159 0.000 0.623 120 A CB -0.380 18.773 19.000 0.253 0.000 0.818 120 A HN 0.433 nan 8.150 nan 0.000 0.443 121 E N -0.259 119.926 120.200 -0.024 0.000 2.110 121 E HA -0.130 4.220 4.350 0.000 0.000 0.193 121 E C 1.912 178.425 176.600 -0.144 0.000 0.988 121 E CA 1.092 57.444 56.400 -0.081 0.000 0.804 121 E CB -0.266 29.369 29.700 -0.109 0.000 0.745 121 E HN 0.621 nan 8.360 nan 0.000 0.458 122 L N 0.527 121.667 121.223 -0.139 0.000 2.093 122 L HA -0.166 4.174 4.340 0.000 0.000 0.208 122 L C 2.484 179.226 176.870 -0.214 0.000 1.085 122 L CA 0.812 55.568 54.840 -0.140 0.000 0.755 122 L CB -0.219 41.782 42.059 -0.098 0.000 0.904 122 L HN 0.043 nan 8.230 nan 0.000 0.435 123 S N -0.039 115.463 115.700 -0.331 0.000 2.356 123 S HA -0.174 4.296 4.470 0.000 0.000 0.223 123 S C 2.217 176.323 174.600 -0.823 0.000 1.032 123 S CA 1.240 59.086 58.200 -0.590 0.000 1.005 123 S CB -0.355 62.334 63.200 -0.852 0.000 0.867 123 S HN 0.496 nan 8.310 nan 0.000 0.449 124 A N 1.569 123.844 122.820 -0.909 0.000 1.933 124 A HA 0.117 4.437 4.320 0.000 0.000 0.218 124 A C 2.346 179.816 177.584 -0.190 0.000 1.175 124 A CA 1.701 53.318 52.037 -0.701 0.000 0.628 124 A CB -1.062 17.738 19.000 -0.333 0.000 0.814 124 A HN 0.510 nan 8.150 nan 0.000 0.444 125 A N -0.099 122.653 122.820 -0.112 0.000 1.877 125 A HA 0.163 4.483 4.320 0.000 0.000 0.216 125 A C 2.520 180.140 177.584 0.059 0.000 1.186 125 A CA 2.121 54.179 52.037 0.035 0.000 0.620 125 A CB -1.044 17.922 19.000 -0.057 0.000 0.822 125 A HN 1.030 nan 8.150 nan 0.000 0.443 126 A N -0.305 122.487 122.820 -0.047 0.000 1.877 126 A HA -0.031 4.289 4.320 0.000 0.000 0.216 126 A C 2.210 179.793 177.584 -0.001 0.000 1.186 126 A CA 1.562 53.590 52.037 -0.014 0.000 0.620 126 A CB -0.605 18.362 19.000 -0.055 0.000 0.822 126 A HN 0.465 nan 8.150 nan 0.000 0.443 127 L N -1.271 119.905 121.223 -0.078 0.000 2.044 127 L HA -0.180 4.160 4.340 0.000 0.000 0.205 127 L C 2.811 179.672 176.870 -0.016 0.000 1.075 127 L CA 1.499 56.316 54.840 -0.039 0.000 0.747 127 L CB -0.492 41.525 42.059 -0.071 0.000 0.903 127 L HN 0.469 nan 8.230 nan 0.000 0.435 128 Q N -1.751 118.023 119.800 -0.043 0.000 2.376 128 Q HA -0.034 4.306 4.340 0.000 0.000 0.206 128 Q C 1.125 176.892 176.000 -0.388 0.000 0.921 128 Q CA 0.875 56.570 55.803 -0.179 0.000 0.911 128 Q CB 0.398 29.013 28.738 -0.205 0.000 1.032 128 Q HN 0.503 nan 8.270 nan 0.000 0.510 129 Y N -1.328 118.992 120.300 0.033 0.000 2.453 129 Y HA 0.248 4.798 4.550 0.000 0.000 0.247 129 Y C 0.765 176.758 175.900 0.155 0.000 1.124 129 Y CA -0.204 57.941 58.100 0.076 0.000 1.243 129 Y CB 1.205 39.681 38.460 0.026 0.000 1.213 129 Y HN -0.182 nan 8.280 nan 0.000 0.523 130 S N 1.450 117.283 115.700 0.222 0.000 3.698 130 S HA -0.209 4.261 4.470 0.000 0.000 0.338 130 S C -0.236 174.546 174.600 0.303 0.000 1.089 130 S CA 0.569 58.899 58.200 0.217 0.000 0.991 130 S CB -1.281 62.026 63.200 0.180 0.000 0.909 130 S HN 0.565 nan 8.310 nan 0.000 0.485 131 D N 0.747 121.272 120.400 0.208 0.000 2.371 131 D HA 0.160 4.800 4.640 0.000 0.000 0.256 131 D C 1.183 177.551 176.300 0.113 0.000 1.193 131 D CA -0.143 53.930 54.000 0.123 0.000 0.881 131 D CB 0.443 41.255 40.800 0.019 0.000 1.143 131 D HN 0.328 nan 8.370 nan 0.000 0.473 132 N N 1.942 120.727 118.700 0.142 0.000 2.300 132 N HA -0.086 4.654 4.740 0.000 0.000 0.179 132 N C 1.481 177.025 175.510 0.056 0.000 1.016 132 N CA 0.740 53.854 53.050 0.106 0.000 0.876 132 N CB 0.085 38.650 38.487 0.130 0.000 0.979 132 N HN 0.417 nan 8.380 nan 0.000 0.432 133 T N 0.524 115.098 114.554 0.034 0.000 2.777 133 T HA -0.033 4.317 4.350 0.000 0.000 0.266 133 T C 1.927 176.629 174.700 0.005 0.000 1.040 133 T CA 1.280 63.388 62.100 0.014 0.000 1.141 133 T CB -0.299 68.568 68.868 -0.002 0.000 0.868 133 T HN 0.291 nan 8.240 nan 0.000 0.444 134 A N 1.635 124.453 122.820 -0.003 0.000 1.883 134 A HA -0.128 4.192 4.320 0.000 0.000 0.217 134 A C 2.260 179.835 177.584 -0.014 0.000 1.186 134 A CA 2.080 54.105 52.037 -0.020 0.000 0.624 134 A CB -0.732 18.248 19.000 -0.034 0.000 0.822 134 A HN 0.441 nan 8.150 nan 0.000 0.444 135 M N 0.616 120.221 119.600 0.008 0.000 2.108 135 M HA -0.156 4.325 4.480 0.000 0.000 0.261 135 M C 1.367 177.678 176.300 0.018 0.000 1.066 135 M CA 2.109 57.420 55.300 0.018 0.000 1.107 135 M CB -0.869 31.756 32.600 0.043 0.000 1.356 135 M HN 0.382 nan 8.290 nan 0.000 0.406 136 N N 0.244 118.956 118.700 0.021 0.000 2.223 136 N HA -0.132 4.608 4.740 0.000 0.000 0.185 136 N C 1.500 177.016 175.510 0.010 0.000 1.016 136 N CA 1.078 54.139 53.050 0.019 0.000 0.863 136 N CB -0.311 38.188 38.487 0.020 0.000 0.983 136 N HN 0.382 nan 8.380 nan 0.000 0.429 137 K N 0.848 121.247 120.400 -0.000 0.000 2.097 137 K HA 0.043 4.363 4.320 0.000 0.000 0.205 137 K C 2.124 178.717 176.600 -0.011 0.000 1.050 137 K CA 0.420 56.702 56.287 -0.008 0.000 0.938 137 K CB -0.504 31.985 32.500 -0.018 0.000 0.718 137 K HN 0.268 nan 8.250 nan 0.000 0.442 138 L N 0.512 121.726 121.223 -0.015 0.000 2.017 138 L HA -0.140 4.200 4.340 0.000 0.000 0.208 138 L C 2.472 179.341 176.870 -0.002 0.000 1.073 138 L CA 1.101 55.930 54.840 -0.019 0.000 0.745 138 L CB -0.577 41.465 42.059 -0.028 0.000 0.894 138 L HN 0.048 nan 8.230 nan 0.000 0.432 139 I N 0.267 120.846 120.570 0.015 0.000 2.163 139 I HA -0.304 3.866 4.170 0.000 0.000 0.243 139 I C 2.850 178.981 176.117 0.024 0.000 1.085 139 I CA 1.300 62.619 61.300 0.031 0.000 1.347 139 I CB -0.488 37.537 38.000 0.042 0.000 1.044 139 I HN 0.216 nan 8.210 nan 0.000 0.408 140 A N 0.166 122.996 122.820 0.016 0.000 1.933 140 A HA -0.285 4.035 4.320 0.000 0.000 0.218 140 A C 2.235 179.825 177.584 0.010 0.000 1.175 140 A CA 1.893 53.938 52.037 0.013 0.000 0.628 140 A CB -0.622 18.383 19.000 0.009 0.000 0.814 140 A HN 0.443 nan 8.150 nan 0.000 0.444 141 Q N 0.023 119.825 119.800 0.003 0.000 2.226 141 Q HA -0.026 4.314 4.340 0.000 0.000 0.204 141 Q C 1.312 177.312 176.000 0.001 0.000 0.975 141 Q CA 1.486 57.288 55.803 -0.002 0.000 0.866 141 Q CB -0.532 28.199 28.738 -0.012 0.000 0.915 141 Q HN 0.647 nan 8.270 nan 0.000 0.440 142 L N -1.441 119.786 121.223 0.007 0.000 2.628 142 L HA 0.373 4.713 4.340 0.000 0.000 0.229 142 L C 1.063 177.952 176.870 0.032 0.000 1.137 142 L CA 0.257 55.107 54.840 0.016 0.000 0.909 142 L CB 0.025 42.095 42.059 0.017 0.000 1.137 142 L HN 0.376 nan 8.230 nan 0.000 0.470 143 G N -0.138 108.678 108.800 0.027 0.000 2.136 143 G HA2 -0.014 3.946 3.960 0.000 0.000 0.242 143 G HA3 -0.014 3.946 3.960 0.000 0.000 0.242 143 G C 0.543 175.464 174.900 0.035 0.000 0.989 143 G CA 0.011 45.129 45.100 0.030 0.000 0.682 143 G HN 0.888 nan 8.290 nan 0.000 0.522 144 G N -1.830 106.993 108.800 0.038 0.000 2.525 144 G HA2 0.287 4.247 3.960 0.000 0.000 0.685 144 G HA3 0.287 4.247 3.960 0.000 0.000 0.685 144 G C -1.170 173.766 174.900 0.061 0.000 1.290 144 G CA 0.146 45.271 45.100 0.042 0.000 0.915 144 G HN 0.474 nan 8.290 nan 0.000 0.548 145 P HA -0.025 nan 4.420 nan 0.000 0.218 145 P C 2.054 179.419 177.300 0.108 0.000 1.148 145 P CA 2.224 65.375 63.100 0.085 0.000 0.822 145 P CB -0.121 31.613 31.700 0.057 0.000 0.784 146 G N -0.375 108.474 108.800 0.083 0.000 2.432 146 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 146 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 146 G C 1.733 176.698 174.900 0.108 0.000 1.135 146 G CA 0.886 46.040 45.100 0.089 0.000 0.767 146 G HN 0.375 nan 8.290 nan 0.000 0.550 147 G N 0.328 109.188 108.800 0.100 0.000 2.403 147 G HA2 -0.069 3.891 3.960 0.000 0.000 0.216 147 G HA3 -0.069 3.891 3.960 0.000 0.000 0.216 147 G C 1.731 176.720 174.900 0.148 0.000 1.154 147 G CA 1.075 46.238 45.100 0.106 0.000 0.784 147 G HN 0.314 nan 8.290 nan 0.000 0.538 148 V N 1.147 121.162 119.914 0.168 0.000 2.358 148 V HA -0.170 3.950 4.120 0.000 0.000 0.246 148 V C 3.114 179.384 176.094 0.292 0.000 1.047 148 V CA 2.293 64.727 62.300 0.223 0.000 1.035 148 V CB -1.019 30.961 31.823 0.261 0.000 0.658 148 V HN 0.359 nan 8.190 nan 0.000 0.452 149 T N 0.604 115.359 114.554 0.336 0.000 2.746 149 T HA -0.145 4.205 4.350 0.000 0.000 0.267 149 T C 2.102 176.920 174.700 0.196 0.000 1.039 149 T CA 1.586 63.898 62.100 0.353 0.000 1.142 149 T CB -0.447 68.580 68.868 0.265 0.000 0.866 149 T HN 0.568 nan 8.240 nan 0.000 0.444 150 A N 1.252 124.167 122.820 0.158 0.000 1.908 150 A HA -0.058 4.262 4.320 0.000 0.000 0.218 150 A C 2.006 179.655 177.584 0.108 0.000 1.181 150 A CA 1.456 53.561 52.037 0.113 0.000 0.627 150 A CB -0.994 18.070 19.000 0.105 0.000 0.818 150 A HN 0.495 nan 8.150 nan 0.000 0.445 151 F N 1.187 121.142 119.950 0.008 0.000 2.126 151 F HA -0.092 4.435 4.527 0.000 0.000 0.299 151 F C 2.466 178.230 175.800 -0.060 0.000 1.096 151 F CA 1.140 59.125 58.000 -0.026 0.000 1.255 151 F CB -0.605 38.371 39.000 -0.040 0.000 0.997 151 F HN 0.252 nan 8.300 nan 0.000 0.479 152 A N 1.170 123.837 122.820 -0.255 0.000 1.883 152 A HA -0.211 4.109 4.320 0.000 0.000 0.217 152 A C 2.339 179.772 177.584 -0.251 0.000 1.186 152 A CA 1.754 53.565 52.037 -0.377 0.000 0.624 152 A CB -0.688 18.160 19.000 -0.253 0.000 0.822 152 A HN 0.369 nan 8.150 nan 0.000 0.444 153 R N -0.390 120.049 120.500 -0.103 0.000 2.096 153 R HA -0.079 4.261 4.340 0.000 0.000 0.235 153 R C 2.352 178.588 176.300 -0.107 0.000 1.127 153 R CA 1.397 57.459 56.100 -0.063 0.000 0.968 153 R CB -1.274 29.025 30.300 -0.002 0.000 0.861 153 R HN 0.549 nan 8.270 nan 0.000 0.440 154 A N 1.679 124.412 122.820 -0.146 0.000 2.019 154 A HA -0.096 4.224 4.320 0.000 0.000 0.219 154 A C 2.029 179.499 177.584 -0.189 0.000 1.164 154 A CA 1.321 53.280 52.037 -0.131 0.000 0.644 154 A CB -0.499 18.457 19.000 -0.073 0.000 0.805 154 A HN 0.463 nan 8.150 nan 0.000 0.449 155 I N -5.222 115.146 120.570 -0.337 0.000 3.861 155 I HA 0.525 4.695 4.170 0.000 0.000 0.329 155 I C 1.021 177.030 176.117 -0.180 0.000 1.321 155 I CA 0.526 61.653 61.300 -0.290 0.000 1.126 155 I CB 0.009 37.733 38.000 -0.460 0.000 1.018 155 I HN 0.302 nan 8.210 nan 0.000 0.407 156 G N 1.454 110.171 108.800 -0.140 0.000 2.141 156 G HA2 -0.258 3.702 3.960 0.000 0.000 0.231 156 G HA3 -0.258 3.702 3.960 0.000 0.000 0.231 156 G C -0.259 174.605 174.900 -0.060 0.000 0.984 156 G CA 0.202 45.255 45.100 -0.077 0.000 0.660 156 G HN 0.562 nan 8.290 nan 0.000 0.525 157 D N 0.756 121.107 120.400 -0.081 0.000 2.396 157 D HA 0.400 5.040 4.640 0.000 0.000 0.225 157 D C 1.146 177.458 176.300 0.020 0.000 1.121 157 D CA -0.320 53.664 54.000 -0.026 0.000 0.853 157 D CB 0.491 41.263 40.800 -0.047 0.000 1.043 157 D HN 0.492 nan 8.370 nan 0.000 0.500 158 E N 1.535 121.756 120.200 0.036 0.000 2.474 158 E HA 0.043 4.393 4.350 0.000 0.000 0.195 158 E C 0.741 177.383 176.600 0.070 0.000 1.039 158 E CA 0.182 56.610 56.400 0.046 0.000 0.881 158 E CB 0.750 30.466 29.700 0.026 0.000 0.970 158 E HN 0.377 nan 8.360 nan 0.000 0.486 159 T N 0.401 115.017 114.554 0.102 0.000 3.056 159 T HA 0.041 4.391 4.350 0.000 0.000 0.241 159 T C 0.333 175.119 174.700 0.144 0.000 1.006 159 T CA -0.345 61.819 62.100 0.107 0.000 1.115 159 T CB -0.062 68.869 68.868 0.105 0.000 0.939 159 T HN 0.107 nan 8.240 nan 0.000 0.462 160 F N 5.167 125.142 119.950 0.041 0.000 2.629 160 F HA 0.181 4.708 4.527 0.000 0.000 0.377 160 F C 0.566 176.390 175.800 0.042 0.000 1.101 160 F CA -0.373 57.658 58.000 0.053 0.000 1.301 160 F CB 0.399 39.433 39.000 0.057 0.000 1.062 160 F HN 0.055 nan 8.300 nan 0.000 0.583 161 R N 6.164 126.346 120.500 -0.529 0.000 2.533 161 R HA 0.656 4.996 4.340 0.000 0.000 0.288 161 R C -2.375 173.558 176.300 -0.612 0.000 1.039 161 R CA -1.197 54.686 56.100 -0.361 0.000 0.909 161 R CB 1.399 31.614 30.300 -0.141 0.000 1.195 161 R HN 0.656 nan 8.270 nan 0.000 0.438 162 L N 2.421 123.448 121.223 -0.326 0.000 2.313 162 L HA 0.423 4.763 4.340 0.000 0.000 0.283 162 L C -0.664 176.181 176.870 -0.042 0.000 1.013 162 L CA 0.213 54.954 54.840 -0.165 0.000 0.816 162 L CB 1.899 43.995 42.059 0.062 0.000 1.236 162 L HN 0.836 nan 8.230 nan 0.000 0.419 163 D N 2.196 122.564 120.400 -0.052 0.000 2.469 163 D HA 0.247 4.887 4.640 0.000 0.000 0.240 163 D C -0.014 176.282 176.300 -0.007 0.000 1.087 163 D CA 0.184 54.170 54.000 -0.025 0.000 0.876 163 D CB 0.553 41.328 40.800 -0.042 0.000 1.160 163 D HN 0.367 nan 8.370 nan 0.000 0.497 164 R N -0.053 120.442 120.500 -0.008 0.000 2.888 164 R HA 0.580 4.920 4.340 0.000 0.000 0.264 164 R C -0.316 175.994 176.300 0.016 0.000 1.045 164 R CA -0.666 55.436 56.100 0.003 0.000 0.962 164 R CB 1.762 32.059 30.300 -0.004 0.000 1.210 164 R HN 0.015 nan 8.270 nan 0.000 0.479 165 T N -1.782 112.784 114.554 0.019 0.000 2.852 165 T HA 0.313 4.663 4.350 0.000 0.000 0.281 165 T C 0.047 174.763 174.700 0.026 0.000 0.993 165 T CA -0.960 61.156 62.100 0.027 0.000 0.933 165 T CB 0.785 69.668 68.868 0.025 0.000 1.187 165 T HN 0.234 nan 8.240 nan 0.000 0.559 166 E N 2.062 122.281 120.200 0.032 0.000 2.331 166 E HA 0.221 4.571 4.350 0.000 0.000 0.272 166 E C -1.587 175.032 176.600 0.032 0.000 1.036 166 E CA -2.191 54.230 56.400 0.036 0.000 0.864 166 E CB 1.169 30.898 29.700 0.048 0.000 1.035 166 E HN 0.514 nan 8.360 nan 0.000 0.408 167 P HA -0.005 nan 4.420 nan 0.000 0.261 167 P C 0.969 178.283 177.300 0.023 0.000 1.268 167 P CA 0.522 63.642 63.100 0.032 0.000 0.833 167 P CB 0.188 31.909 31.700 0.034 0.000 1.231 168 T N -1.320 113.245 114.554 0.018 0.000 3.035 168 T HA -0.095 4.255 4.350 0.000 0.000 0.268 168 T C 1.699 176.403 174.700 0.007 0.000 1.109 168 T CA 0.659 62.767 62.100 0.013 0.000 1.119 168 T CB -1.272 67.602 68.868 0.010 0.000 0.900 168 T HN 0.084 nan 8.240 nan 0.000 0.503 169 L N -0.170 121.057 121.223 0.006 0.000 2.549 169 L HA 0.254 4.594 4.340 0.000 0.000 0.230 169 L C 1.307 178.171 176.870 -0.010 0.000 1.162 169 L CA 1.194 56.029 54.840 -0.007 0.000 0.834 169 L CB -0.958 41.099 42.059 -0.003 0.000 0.947 169 L HN 0.098 nan 8.230 nan 0.000 0.452 170 N N -0.108 118.594 118.700 0.003 0.000 2.235 170 N HA 0.014 4.754 4.740 0.000 0.000 0.209 170 N C 1.359 176.883 175.510 0.024 0.000 1.122 170 N CA 0.884 53.938 53.050 0.007 0.000 0.845 170 N CB 0.138 38.631 38.487 0.011 0.000 1.004 170 N HN 0.638 nan 8.380 nan 0.000 0.499 171 T N -1.397 113.172 114.554 0.025 0.000 2.833 171 T HA -0.030 4.320 4.350 0.000 0.000 0.269 171 T C 1.293 176.057 174.700 0.106 0.000 1.054 171 T CA 0.888 63.025 62.100 0.061 0.000 1.135 171 T CB -0.209 68.686 68.868 0.045 0.000 0.869 171 T HN 0.228 nan 8.240 nan 0.000 0.466 172 A N 0.769 123.606 122.820 0.028 0.000 2.745 172 A HA -0.132 4.188 4.320 0.000 0.000 0.296 172 A C 0.331 177.821 177.584 -0.157 0.000 1.500 172 A CA 0.607 52.635 52.037 -0.016 0.000 0.766 172 A CB -2.740 16.292 19.000 0.055 0.000 1.030 172 A HN 0.748 nan 8.150 nan 0.000 0.489 173 I N 0.620 121.076 120.570 -0.191 0.000 2.533 173 I HA 0.194 4.364 4.170 0.000 0.000 0.284 173 I C -1.699 174.149 176.117 -0.448 0.000 1.109 173 I CA -1.743 59.319 61.300 -0.398 0.000 1.412 173 I CB 0.503 38.404 38.000 -0.164 0.000 1.396 173 I HN 0.131 nan 8.210 nan 0.000 0.543 174 P HA 0.035 nan 4.420 nan 0.000 0.263 174 P C 0.823 177.963 177.300 -0.267 0.000 1.195 174 P CA 0.646 63.498 63.100 -0.414 0.000 0.762 174 P CB 0.590 32.048 31.700 -0.404 0.000 0.799 175 G N 2.108 110.774 108.800 -0.223 0.000 2.199 175 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 175 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 175 G C 0.116 174.930 174.900 -0.143 0.000 0.982 175 G CA -0.028 44.973 45.100 -0.166 0.000 0.632 175 G HN 0.631 nan 8.290 nan 0.000 0.529 176 D N 1.335 121.642 120.400 -0.155 0.000 2.325 176 D HA 0.460 5.100 4.640 0.000 0.000 0.251 176 D C -0.290 175.938 176.300 -0.120 0.000 1.196 176 D CA -1.715 52.211 54.000 -0.123 0.000 0.866 176 D CB 1.485 42.214 40.800 -0.119 0.000 1.101 176 D HN 0.187 nan 8.370 nan 0.000 0.476 177 P HA 0.030 nan 4.420 nan 0.000 0.245 177 P C 0.093 177.334 177.300 -0.098 0.000 1.206 177 P CA -0.004 63.038 63.100 -0.096 0.000 0.781 177 P CB 0.417 32.071 31.700 -0.076 0.000 0.994 178 R N 1.795 122.240 120.500 -0.091 0.000 2.570 178 R HA 0.021 4.361 4.340 0.000 0.000 0.277 178 R C 0.245 176.474 176.300 -0.118 0.000 1.039 178 R CA 0.231 56.275 56.100 -0.092 0.000 1.065 178 R CB -0.366 29.892 30.300 -0.069 0.000 0.964 178 R HN 0.125 nan 8.270 nan 0.000 0.428 179 D N 0.435 120.743 120.400 -0.153 0.000 2.723 179 D HA -0.153 4.487 4.640 0.000 0.000 0.236 179 D C -0.247 175.928 176.300 -0.208 0.000 1.138 179 D CA 1.717 55.601 54.000 -0.195 0.000 0.676 179 D CB -1.038 39.689 40.800 -0.122 0.000 1.069 179 D HN 0.739 nan 8.370 nan 0.000 0.430 180 T N -3.801 110.623 114.554 -0.217 0.000 2.930 180 T HA 0.742 5.092 4.350 0.000 0.000 0.290 180 T C 0.016 174.634 174.700 -0.137 0.000 1.052 180 T CA -0.471 61.535 62.100 -0.158 0.000 1.017 180 T CB 3.541 72.345 68.868 -0.108 0.000 1.137 180 T HN 0.038 nan 8.240 nan 0.000 0.511 181 T N 0.028 114.584 114.554 0.004 0.000 2.681 181 T HA 0.727 5.077 4.350 0.000 0.000 0.296 181 T C -0.854 173.993 174.700 0.245 0.000 1.157 181 T CA -0.239 61.937 62.100 0.126 0.000 1.025 181 T CB 1.383 70.389 68.868 0.230 0.000 1.441 181 T HN 1.207 nan 8.240 nan 0.000 0.504 182 T N 0.269 114.974 114.554 0.252 0.000 2.925 182 T HA 0.565 4.915 4.350 0.000 0.000 0.285 182 T C -2.113 172.749 174.700 0.270 0.000 1.021 182 T CA -1.726 60.550 62.100 0.293 0.000 1.042 182 T CB 1.273 70.250 68.868 0.183 0.000 1.037 182 T HN 0.266 nan 8.240 nan 0.000 0.481 183 P HA -0.095 nan 4.420 nan 0.000 0.215 183 P C 1.684 178.982 177.300 -0.004 0.000 1.153 183 P CA 0.874 63.964 63.100 -0.017 0.000 0.853 183 P CB 0.075 31.727 31.700 -0.079 0.000 0.788 184 R N -0.152 120.373 120.500 0.042 0.000 2.083 184 R HA -0.143 4.197 4.340 0.000 0.000 0.237 184 R C 2.079 178.399 176.300 0.034 0.000 1.137 184 R CA 1.868 57.985 56.100 0.027 0.000 0.951 184 R CB -0.892 29.430 30.300 0.037 0.000 0.851 184 R HN 0.077 nan 8.270 nan 0.000 0.434 185 A N 0.644 123.505 122.820 0.068 0.000 1.902 185 A HA -0.197 4.123 4.320 0.000 0.000 0.217 185 A C 2.068 179.698 177.584 0.078 0.000 1.181 185 A CA 1.542 53.625 52.037 0.077 0.000 0.623 185 A CB -0.443 18.625 19.000 0.113 0.000 0.818 185 A HN 0.406 nan 8.150 nan 0.000 0.443 186 M N -0.004 119.655 119.600 0.099 0.000 2.175 186 M HA 0.072 4.552 4.480 0.000 0.000 0.264 186 M C 2.117 178.427 176.300 0.016 0.000 1.063 186 M CA 1.455 56.812 55.300 0.095 0.000 1.119 186 M CB -0.573 32.109 32.600 0.137 0.000 1.377 186 M HN 0.374 nan 8.290 nan 0.000 0.415 187 A N -0.702 122.103 122.820 -0.025 0.000 1.902 187 A HA -0.211 4.110 4.320 0.000 0.000 0.217 187 A C 2.074 179.638 177.584 -0.033 0.000 1.181 187 A CA 1.918 53.926 52.037 -0.048 0.000 0.623 187 A CB -0.891 18.071 19.000 -0.064 0.000 0.818 187 A HN 0.569 nan 8.150 nan 0.000 0.443 188 Q N -0.181 119.609 119.800 -0.017 0.000 2.050 188 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 188 Q C 2.011 177.999 176.000 -0.020 0.000 0.980 188 Q CA 2.715 58.508 55.803 -0.018 0.000 0.840 188 Q CB -1.063 27.671 28.738 -0.007 0.000 0.898 188 Q HN 0.544 nan 8.270 nan 0.000 0.424 189 T N 0.923 115.471 114.554 -0.010 0.000 2.746 189 T HA -0.120 4.230 4.350 0.000 0.000 0.267 189 T C 1.587 176.279 174.700 -0.013 0.000 1.039 189 T CA 1.181 63.268 62.100 -0.022 0.000 1.142 189 T CB -0.387 68.467 68.868 -0.023 0.000 0.866 189 T HN 0.247 nan 8.240 nan 0.000 0.444 190 L N 1.371 122.591 121.223 -0.005 0.000 2.083 190 L HA 0.023 4.364 4.340 0.000 0.000 0.209 190 L C 2.494 179.347 176.870 -0.028 0.000 1.083 190 L CA 1.671 56.508 54.840 -0.005 0.000 0.752 190 L CB -0.520 41.532 42.059 -0.011 0.000 0.899 190 L HN 0.081 nan 8.230 nan 0.000 0.433 191 R N -0.938 119.534 120.500 -0.046 0.000 2.073 191 R HA -0.197 4.143 4.340 0.000 0.000 0.234 191 R C 2.253 178.522 176.300 -0.052 0.000 1.134 191 R CA 1.963 58.026 56.100 -0.062 0.000 0.952 191 R CB -0.236 30.026 30.300 -0.063 0.000 0.850 191 R HN 0.539 nan 8.270 nan 0.000 0.433 192 Q N 0.159 119.935 119.800 -0.039 0.000 2.084 192 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 192 Q C 2.269 178.249 176.000 -0.033 0.000 0.978 192 Q CA 1.592 57.372 55.803 -0.038 0.000 0.844 192 Q CB -0.053 28.665 28.738 -0.033 0.000 0.898 192 Q HN 0.393 nan 8.270 nan 0.000 0.426 193 L N -0.095 121.125 121.223 -0.005 0.000 2.072 193 L HA -0.133 4.207 4.340 0.000 0.000 0.205 193 L C 2.556 179.438 176.870 0.020 0.000 1.079 193 L CA 1.607 56.467 54.840 0.034 0.000 0.752 193 L CB -0.454 41.650 42.059 0.074 0.000 0.906 193 L HN 0.392 nan 8.230 nan 0.000 0.436 194 T N -4.082 110.477 114.554 0.009 0.000 3.037 194 T HA 0.157 4.507 4.350 0.000 0.000 0.252 194 T C 1.460 176.171 174.700 0.018 0.000 1.073 194 T CA 0.172 62.292 62.100 0.034 0.000 1.091 194 T CB 0.185 69.084 68.868 0.052 0.000 0.935 194 T HN 0.192 nan 8.240 nan 0.000 0.488 195 L N -0.179 121.018 121.223 -0.043 0.000 2.878 195 L HA 0.527 4.867 4.340 0.000 0.000 0.253 195 L C 1.555 178.325 176.870 -0.167 0.000 1.135 195 L CA -0.173 54.629 54.840 -0.063 0.000 0.943 195 L CB 0.444 42.465 42.059 -0.063 0.000 1.307 195 L HN 0.401 nan 8.230 nan 0.000 0.545 196 G N -1.338 107.333 108.800 -0.214 0.000 3.099 196 G HA2 0.265 4.225 3.960 0.000 0.000 0.151 196 G HA3 0.265 4.225 3.960 0.000 0.000 0.151 196 G C -0.548 173.975 174.900 -0.629 0.000 1.265 196 G CA -0.224 44.658 45.100 -0.363 0.000 0.981 196 G HN 0.257 nan 8.290 nan 0.000 0.601 197 H N -0.587 118.491 119.070 0.013 0.000 2.575 197 H HA 0.456 5.012 4.556 0.000 0.000 0.256 197 H C 1.653 176.993 175.328 0.020 0.000 1.162 197 H CA 0.199 56.257 56.048 0.017 0.000 0.969 197 H CB 1.027 30.795 29.762 0.010 0.000 1.796 197 H HN 0.435 nan 8.280 nan 0.000 0.607 198 A N 0.451 123.306 122.820 0.057 0.000 1.972 198 A HA 0.018 4.338 4.320 0.000 0.000 0.219 198 A C 0.723 178.376 177.584 0.116 0.000 1.169 198 A CA 0.988 53.059 52.037 0.057 0.000 0.635 198 A CB -0.006 19.008 19.000 0.023 0.000 0.810 198 A HN 0.296 nan 8.150 nan 0.000 0.446 199 L N -2.098 119.187 121.223 0.105 0.000 2.303 199 L HA 0.593 4.933 4.340 0.000 0.000 0.266 199 L C 0.930 177.851 176.870 0.086 0.000 1.011 199 L CA -0.963 53.942 54.840 0.108 0.000 0.818 199 L CB 1.502 43.616 42.059 0.090 0.000 1.326 199 L HN 0.236 nan 8.230 nan 0.000 0.435 200 G N -0.251 108.592 108.800 0.072 0.000 2.664 200 G HA2 0.082 4.042 3.960 0.000 0.000 0.242 200 G HA3 0.082 4.042 3.960 0.000 0.000 0.242 200 G C 0.635 175.561 174.900 0.044 0.000 1.225 200 G CA -0.283 44.854 45.100 0.061 0.000 0.849 200 G HN 0.844 nan 8.290 nan 0.000 0.581 201 E N 0.399 120.627 120.200 0.047 0.000 2.058 201 E HA -0.171 4.179 4.350 0.000 0.000 0.194 201 E C 2.506 179.101 176.600 -0.008 0.000 0.997 201 E CA 1.813 58.231 56.400 0.030 0.000 0.801 201 E CB -0.437 29.285 29.700 0.037 0.000 0.746 201 E HN 0.475 nan 8.360 nan 0.000 0.450 202 T N 1.443 115.986 114.554 -0.018 0.000 2.821 202 T HA -0.147 4.203 4.350 0.000 0.000 0.267 202 T C 1.855 176.509 174.700 -0.077 0.000 1.046 202 T CA 1.428 63.498 62.100 -0.050 0.000 1.139 202 T CB -0.129 68.712 68.868 -0.045 0.000 0.871 202 T HN 0.076 nan 8.240 nan 0.000 0.454 203 Q N 0.676 120.446 119.800 -0.050 0.000 2.079 203 Q HA 0.056 4.396 4.340 0.000 0.000 0.200 203 Q C 2.328 178.292 176.000 -0.060 0.000 0.974 203 Q CA 1.116 56.884 55.803 -0.058 0.000 0.840 203 Q CB -0.256 28.477 28.738 -0.009 0.000 0.898 203 Q HN 0.414 nan 8.270 nan 0.000 0.430 204 R N 0.193 120.676 120.500 -0.029 0.000 2.083 204 R HA -0.151 4.189 4.340 0.000 0.000 0.237 204 R C 2.049 178.322 176.300 -0.046 0.000 1.137 204 R CA 1.479 57.567 56.100 -0.020 0.000 0.951 204 R CB -0.394 29.894 30.300 -0.021 0.000 0.851 204 R HN 0.285 nan 8.270 nan 0.000 0.434 205 A N 0.580 123.357 122.820 -0.072 0.000 1.908 205 A HA -0.264 4.056 4.320 0.000 0.000 0.218 205 A C 2.088 179.560 177.584 -0.186 0.000 1.181 205 A CA 1.765 53.740 52.037 -0.103 0.000 0.627 205 A CB -0.639 18.300 19.000 -0.102 0.000 0.818 205 A HN 0.500 nan 8.150 nan 0.000 0.445 206 Q N -0.659 118.977 119.800 -0.273 0.000 2.079 206 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 206 Q C 1.862 177.509 176.000 -0.588 0.000 0.974 206 Q CA 1.750 57.218 55.803 -0.558 0.000 0.840 206 Q CB -0.514 27.816 28.738 -0.679 0.000 0.898 206 Q HN 0.522 nan 8.270 nan 0.000 0.430 207 L N -0.626 120.457 121.223 -0.234 0.000 2.017 207 L HA -0.107 4.233 4.340 0.000 0.000 0.208 207 L C 2.093 179.019 176.870 0.093 0.000 1.073 207 L CA 1.562 56.434 54.840 0.052 0.000 0.745 207 L CB -0.729 41.398 42.059 0.114 0.000 0.894 207 L HN 0.157 nan 8.230 nan 0.000 0.432 208 V N -0.711 119.227 119.914 0.040 0.000 2.343 208 V HA -0.301 3.819 4.120 0.000 0.000 0.247 208 V C 2.482 178.609 176.094 0.056 0.000 1.051 208 V CA 2.194 64.557 62.300 0.105 0.000 1.036 208 V CB -1.054 30.836 31.823 0.112 0.000 0.654 208 V HN 0.552 nan 8.190 nan 0.000 0.451 209 T N -1.170 113.347 114.554 -0.062 0.000 2.684 209 T HA -0.229 4.121 4.350 0.000 0.000 0.267 209 T C 1.586 176.322 174.700 0.060 0.000 1.036 209 T CA 1.789 63.843 62.100 -0.078 0.000 1.148 209 T CB -0.333 68.413 68.868 -0.204 0.000 0.863 209 T HN 0.502 nan 8.240 nan 0.000 0.436 210 W N 1.380 122.698 121.300 0.030 0.000 2.355 210 W HA 0.060 4.720 4.660 0.000 0.000 0.309 210 W C 2.172 178.714 176.519 0.038 0.000 1.206 210 W CA 0.328 57.693 57.345 0.034 0.000 1.284 210 W CB -1.385 28.098 29.460 0.039 0.000 1.145 210 W HN 0.289 nan 8.180 nan 0.000 0.502 211 L N 0.219 121.616 121.223 0.291 0.000 2.046 211 L HA -0.226 4.114 4.340 0.000 0.000 0.208 211 L C 2.345 179.313 176.870 0.163 0.000 1.077 211 L CA 1.462 56.423 54.840 0.201 0.000 0.747 211 L CB -0.899 41.277 42.059 0.196 0.000 0.896 211 L HN -0.079 nan 8.230 nan 0.000 0.432 212 K N -0.075 120.418 120.400 0.156 0.000 2.280 212 K HA -0.077 4.243 4.320 0.000 0.000 0.202 212 K C 1.745 178.394 176.600 0.082 0.000 1.047 212 K CA 1.050 57.406 56.287 0.115 0.000 0.942 212 K CB -0.241 32.288 32.500 0.049 0.000 0.739 212 K HN 0.388 nan 8.250 nan 0.000 0.457 213 G N 1.008 109.865 108.800 0.096 0.000 3.284 213 G HA2 -0.092 3.868 3.960 0.000 0.000 0.236 213 G HA3 -0.092 3.868 3.960 0.000 0.000 0.236 213 G C 0.097 175.003 174.900 0.009 0.000 1.158 213 G CA -0.437 44.703 45.100 0.067 0.000 0.774 213 G HN 0.153 nan 8.290 nan 0.000 0.545 214 N N 1.025 119.735 118.700 0.017 0.000 2.356 214 N HA 0.015 4.755 4.740 0.000 0.000 0.252 214 N C 1.746 177.200 175.510 -0.094 0.000 1.241 214 N CA 1.033 54.056 53.050 -0.044 0.000 0.861 214 N CB 1.085 39.577 38.487 0.008 0.000 1.075 214 N HN 0.066 nan 8.380 nan 0.000 0.461 215 T N -1.916 112.520 114.554 -0.196 0.000 3.044 215 T HA -0.017 4.334 4.350 0.000 0.000 0.250 215 T C 1.287 175.943 174.700 -0.073 0.000 1.081 215 T CA 0.858 62.858 62.100 -0.167 0.000 1.040 215 T CB -0.448 68.237 68.868 -0.305 0.000 0.962 215 T HN 0.563 nan 8.240 nan 0.000 0.506 216 T N -2.017 112.506 114.554 -0.052 0.000 3.105 216 T HA 0.412 4.762 4.350 0.000 0.000 0.253 216 T C 1.720 176.423 174.700 0.004 0.000 1.047 216 T CA 0.261 62.356 62.100 -0.008 0.000 0.944 216 T CB 0.061 68.934 68.868 0.008 0.000 1.016 216 T HN 0.370 nan 8.240 nan 0.000 0.544 217 G N 0.211 109.014 108.800 0.005 0.000 3.159 217 G HA2 0.477 4.437 3.960 0.000 0.000 0.232 217 G HA3 0.477 4.437 3.960 0.000 0.000 0.232 217 G C 1.409 176.317 174.900 0.013 0.000 1.116 217 G CA 0.228 45.337 45.100 0.015 0.000 0.767 217 G HN 0.569 nan 8.290 nan 0.000 0.547 218 A N 0.633 123.458 122.820 0.008 0.000 2.121 218 A HA 0.449 4.769 4.320 0.000 0.000 0.218 218 A C 2.338 179.920 177.584 -0.003 0.000 1.154 218 A CA 1.690 53.730 52.037 0.005 0.000 0.679 218 A CB -0.110 18.893 19.000 0.005 0.000 0.795 218 A HN 0.599 nan 8.150 nan 0.000 0.458 219 A N -1.284 121.534 122.820 -0.003 0.000 2.267 219 A HA 0.454 4.774 4.320 0.000 0.000 0.213 219 A C 1.615 179.188 177.584 -0.017 0.000 1.192 219 A CA 0.851 52.881 52.037 -0.011 0.000 0.851 219 A CB -0.011 18.985 19.000 -0.008 0.000 0.881 219 A HN 0.381 nan 8.150 nan 0.000 0.494 220 S N -0.690 115.004 115.700 -0.010 0.000 3.997 220 S HA 0.339 4.809 4.470 0.000 0.000 0.204 220 S C 1.470 176.057 174.600 -0.021 0.000 1.001 220 S CA -0.069 58.123 58.200 -0.012 0.000 1.662 220 S CB -0.457 62.746 63.200 0.006 0.000 0.765 220 S HN 0.281 nan 8.310 nan 0.000 0.681 221 I N 1.683 122.245 120.570 -0.013 0.000 2.145 221 I HA -0.264 3.906 4.170 0.000 0.000 0.244 221 I C 2.552 178.661 176.117 -0.014 0.000 1.075 221 I CA 1.542 62.831 61.300 -0.018 0.000 1.332 221 I CB -0.311 37.684 38.000 -0.009 0.000 1.033 221 I HN 0.340 nan 8.210 nan 0.000 0.410 222 R N 0.404 120.906 120.500 0.003 0.000 2.189 222 R HA -0.070 4.270 4.340 0.000 0.000 0.223 222 R C 2.280 178.566 176.300 -0.023 0.000 1.092 222 R CA 1.056 57.163 56.100 0.010 0.000 0.989 222 R CB -0.362 29.960 30.300 0.037 0.000 0.876 222 R HN 0.381 nan 8.270 nan 0.000 0.457 223 A N 0.441 123.242 122.820 -0.032 0.000 2.067 223 A HA -0.028 4.292 4.320 0.000 0.000 0.219 223 A C 2.049 179.588 177.584 -0.075 0.000 1.158 223 A CA 1.459 53.467 52.037 -0.048 0.000 0.661 223 A CB -0.410 18.565 19.000 -0.042 0.000 0.801 223 A HN 0.428 nan 8.150 nan 0.000 0.452 224 G N -1.076 107.674 108.800 -0.083 0.000 3.042 224 G HA2 0.417 4.377 3.960 0.000 0.000 0.212 224 G HA3 0.417 4.377 3.960 0.000 0.000 0.212 224 G C 0.328 175.125 174.900 -0.172 0.000 1.166 224 G CA -0.218 44.814 45.100 -0.112 0.000 0.767 224 G HN 0.357 nan 8.290 nan 0.000 0.546 225 L N 0.550 121.658 121.223 -0.191 0.000 2.331 225 L HA 0.408 4.748 4.340 0.000 0.000 0.275 225 L C -2.211 174.382 176.870 -0.462 0.000 1.022 225 L CA -2.250 52.373 54.840 -0.362 0.000 0.812 225 L CB 1.724 43.680 42.059 -0.172 0.000 1.257 225 L HN -0.183 nan 8.230 nan 0.000 0.435 226 P HA -0.060 nan 4.420 nan 0.000 0.265 226 P C 0.659 177.740 177.300 -0.364 0.000 1.187 226 P CA 0.177 62.878 63.100 -0.665 0.000 0.766 226 P CB 0.637 31.694 31.700 -1.072 0.000 0.820 227 T N 0.619 115.072 114.554 -0.167 0.000 2.962 227 T HA -0.114 4.236 4.350 0.000 0.000 0.270 227 T C 1.664 176.390 174.700 0.043 0.000 1.088 227 T CA 1.817 63.890 62.100 -0.045 0.000 1.127 227 T CB -0.532 68.317 68.868 -0.031 0.000 0.883 227 T HN 0.495 nan 8.240 nan 0.000 0.493 228 S N -0.824 114.924 115.700 0.080 0.000 2.453 228 S HA 0.023 4.493 4.470 0.000 0.000 0.231 228 S C 0.462 175.270 174.600 0.348 0.000 1.005 228 S CA -0.311 58.005 58.200 0.193 0.000 0.949 228 S CB -0.469 62.858 63.200 0.212 0.000 0.774 228 S HN 0.521 nan 8.310 nan 0.000 0.510 229 W N 2.452 123.777 121.300 0.042 0.000 2.150 229 W HA 0.540 5.200 4.660 0.000 0.000 0.341 229 W C 0.425 176.997 176.519 0.089 0.000 1.276 229 W CA -1.010 56.376 57.345 0.069 0.000 1.238 229 W CB -0.393 29.101 29.460 0.057 0.000 1.128 229 W HN -0.087 nan 8.180 nan 0.000 0.581 230 T N 1.407 116.171 114.554 0.350 0.000 2.888 230 T HA 0.842 5.192 4.350 0.000 0.000 0.284 230 T C -0.590 174.361 174.700 0.419 0.000 1.017 230 T CA -0.450 61.823 62.100 0.289 0.000 1.022 230 T CB 1.806 70.777 68.868 0.171 0.000 1.013 230 T HN 0.516 nan 8.240 nan 0.000 0.465 231 A N 1.051 124.086 122.820 0.359 0.000 2.610 231 A HA 0.901 5.221 4.320 0.000 0.000 0.291 231 A C -0.550 177.229 177.584 0.326 0.000 1.086 231 A CA -0.696 51.568 52.037 0.379 0.000 0.677 231 A CB 1.515 20.649 19.000 0.223 0.000 1.278 231 A HN 1.082 nan 8.150 nan 0.000 0.414 232 G N 0.203 109.199 108.800 0.326 0.000 2.524 232 G HA2 0.718 4.678 3.960 0.000 0.000 0.310 232 G HA3 0.718 4.678 3.960 0.000 0.000 0.310 232 G C -1.484 173.498 174.900 0.138 0.000 1.279 232 G CA 0.072 45.308 45.100 0.226 0.000 0.974 232 G HN 1.101 nan 8.290 nan 0.000 0.484 233 D N -0.462 120.002 120.400 0.107 0.000 2.622 233 D HA 0.517 5.157 4.640 0.000 0.000 0.255 233 D C -1.469 174.876 176.300 0.075 0.000 1.246 233 D CA -0.816 53.229 54.000 0.076 0.000 0.795 233 D CB 2.589 43.423 40.800 0.058 0.000 1.369 233 D HN 0.339 nan 8.370 nan 0.000 0.425 234 K N 0.644 121.087 120.400 0.073 0.000 2.507 234 K HA 0.414 4.734 4.320 0.000 0.000 0.252 234 K C -0.717 175.932 176.600 0.082 0.000 0.943 234 K CA -0.324 56.009 56.287 0.078 0.000 0.808 234 K CB 1.526 34.083 32.500 0.094 0.000 1.142 234 K HN 0.583 nan 8.250 nan 0.000 0.426 235 T N -0.017 114.578 114.554 0.069 0.000 2.847 235 T HA 0.836 5.186 4.350 0.000 0.000 0.279 235 T C 0.368 175.117 174.700 0.082 0.000 0.984 235 T CA -0.572 61.572 62.100 0.072 0.000 0.988 235 T CB 1.535 70.430 68.868 0.046 0.000 1.040 235 T HN 0.591 nan 8.240 nan 0.000 0.528 236 G N -0.289 108.562 108.800 0.085 0.000 2.718 236 G HA2 0.614 4.574 3.960 0.000 0.000 0.295 236 G HA3 0.614 4.574 3.960 0.000 0.000 0.295 236 G C -1.048 173.884 174.900 0.053 0.000 1.421 236 G CA -0.502 44.637 45.100 0.066 0.000 0.902 236 G HN 1.335 nan 8.290 nan 0.000 0.501 237 S N -0.901 114.814 115.700 0.025 0.000 2.596 237 S HA 0.959 5.429 4.470 0.000 0.000 0.270 237 S C -0.218 174.388 174.600 0.011 0.000 1.155 237 S CA -0.060 58.155 58.200 0.025 0.000 0.827 237 S CB 1.840 65.047 63.200 0.013 0.000 1.130 237 S HN 2.273 nan 8.310 nan 0.000 0.467 241 Y N 0.510 120.789 120.300 -0.034 0.000 3.825 241 Y HA -0.129 4.422 4.550 0.000 0.000 0.221 241 Y C 1.286 177.154 175.900 -0.054 0.000 1.195 241 Y CA 1.400 59.470 58.100 -0.050 0.000 1.699 241 Y CB -1.704 36.715 38.460 -0.067 0.000 1.531 241 Y HN 0.799 nan 8.280 nan 0.000 0.640 242 G N -0.096 108.722 108.800 0.030 0.000 2.258 242 G HA2 -0.335 3.625 3.960 0.000 0.000 0.274 242 G HA3 -0.335 3.625 3.960 0.000 0.000 0.274 242 G C 0.230 175.179 174.900 0.080 0.000 1.021 242 G CA 0.528 45.659 45.100 0.052 0.000 0.798 242 G HN 0.564 nan 8.290 nan 0.000 0.507 243 T N 1.231 115.829 114.554 0.074 0.000 2.888 243 T HA 0.476 4.826 4.350 0.000 0.000 0.301 243 T C 0.443 175.216 174.700 0.121 0.000 1.001 243 T CA 1.059 63.207 62.100 0.079 0.000 1.147 243 T CB 0.949 69.851 68.868 0.057 0.000 0.931 243 T HN 0.359 nan 8.240 nan 0.000 0.541 244 T N 5.179 119.852 114.554 0.199 0.000 3.050 244 T HA 0.442 4.792 4.350 0.000 0.000 0.310 244 T C -0.602 174.232 174.700 0.224 0.000 0.978 244 T CA -0.982 61.241 62.100 0.204 0.000 1.013 244 T CB 0.820 69.836 68.868 0.247 0.000 1.000 244 T HN 0.433 nan 8.240 nan 0.000 0.447 245 N N 1.919 120.727 118.700 0.180 0.000 2.321 245 N HA 0.765 5.505 4.740 0.000 0.000 0.290 245 N C -1.531 174.087 175.510 0.180 0.000 1.212 245 N CA -0.667 52.537 53.050 0.257 0.000 0.767 245 N CB 2.377 41.052 38.487 0.313 0.000 1.494 245 N HN 0.611 nan 8.380 nan 0.000 0.479 246 D N 0.192 120.687 120.400 0.158 0.000 2.803 246 D HA 0.464 5.104 4.640 0.000 0.000 0.218 246 D C -1.283 175.024 176.300 0.013 0.000 1.245 246 D CA -0.475 53.572 54.000 0.079 0.000 0.821 246 D CB 1.479 42.301 40.800 0.037 0.000 1.626 246 D HN 0.492 nan 8.370 nan 0.000 0.487 247 I N -0.325 120.259 120.570 0.024 0.000 2.545 247 I HA 0.986 5.156 4.170 0.000 0.000 0.292 247 I C -1.205 174.910 176.117 -0.004 0.000 1.040 247 I CA -0.850 60.434 61.300 -0.027 0.000 1.068 247 I CB 2.045 40.041 38.000 -0.007 0.000 1.251 247 I HN 0.416 nan 8.210 nan 0.000 0.424 248 A N 4.828 127.628 122.820 -0.034 0.000 2.515 248 A HA 0.769 5.089 4.320 0.000 0.000 0.298 248 A C -1.579 175.953 177.584 -0.086 0.000 1.059 248 A CA -0.726 51.296 52.037 -0.025 0.000 0.698 248 A CB 2.137 21.132 19.000 -0.009 0.000 1.289 248 A HN 0.842 nan 8.150 nan 0.000 0.404 249 V N 2.920 122.762 119.914 -0.120 0.000 2.459 249 V HA 0.765 4.885 4.120 0.000 0.000 0.295 249 V C -1.071 174.738 176.094 -0.476 0.000 1.029 249 V CA -0.562 61.526 62.300 -0.354 0.000 0.874 249 V CB 0.999 32.581 31.823 -0.402 0.000 0.985 249 V HN 0.675 nan 8.190 nan 0.000 0.438 250 I N 6.577 126.787 120.570 -0.600 0.000 2.498 250 I HA 0.440 4.610 4.170 0.000 0.000 0.290 250 I C -0.912 174.888 176.117 -0.529 0.000 1.032 250 I CA -0.384 60.727 61.300 -0.315 0.000 1.073 250 I CB 2.140 40.097 38.000 -0.072 0.000 1.251 250 I HN 0.547 nan 8.210 nan 0.000 0.426 251 W N 7.169 128.424 121.300 -0.076 0.000 2.347 251 W HA 0.344 5.004 4.660 0.000 0.000 0.321 251 W C -2.573 173.762 176.519 -0.307 0.000 0.971 251 W CA -1.599 55.650 57.345 -0.159 0.000 1.508 251 W CB 1.094 30.498 29.460 -0.092 0.000 1.299 251 W HN 0.162 nan 8.180 nan 0.000 0.399 255 G N 3.096 111.854 108.800 -0.069 0.000 2.148 255 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 255 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 255 G C -0.278 174.580 174.900 -0.070 0.000 0.981 255 G CA 0.825 45.897 45.100 -0.047 0.000 0.670 255 G HN 0.675 nan 8.290 nan 0.000 0.528 256 R N -1.399 119.028 120.500 -0.122 0.000 2.781 256 R HA 0.840 5.180 4.340 0.000 0.000 0.269 256 R C 0.203 176.428 176.300 -0.125 0.000 1.025 256 R CA -0.522 55.505 56.100 -0.121 0.000 0.914 256 R CB 0.556 30.769 30.300 -0.144 0.000 1.236 256 R HN 1.051 nan 8.270 nan 0.000 0.465 257 A N 1.687 124.445 122.820 -0.104 0.000 2.425 257 A HA 0.396 4.716 4.320 0.000 0.000 0.242 257 A C -2.000 175.481 177.584 -0.172 0.000 1.077 257 A CA -1.153 50.829 52.037 -0.091 0.000 0.781 257 A CB -0.465 18.492 19.000 -0.072 0.000 1.020 257 A HN 0.573 nan 8.150 nan 0.000 0.494 258 P HA 0.301 nan 4.420 nan 0.000 0.270 258 P C -0.858 176.236 177.300 -0.343 0.000 1.223 258 P CA 0.231 63.075 63.100 -0.428 0.000 0.785 258 P CB 0.419 31.718 31.700 -0.669 0.000 0.923 259 L N 0.650 121.646 121.223 -0.379 0.000 2.333 259 L HA 0.608 4.948 4.340 0.000 0.000 0.269 259 L C -0.164 176.545 176.870 -0.269 0.000 1.010 259 L CA -1.294 53.395 54.840 -0.252 0.000 0.818 259 L CB 2.017 43.971 42.059 -0.175 0.000 1.306 259 L HN 0.047 nan 8.230 nan 0.000 0.430 260 V N 2.815 122.618 119.914 -0.185 0.000 2.495 260 V HA 0.531 4.651 4.120 0.000 0.000 0.298 260 V C -0.764 175.262 176.094 -0.114 0.000 1.031 260 V CA -0.515 61.689 62.300 -0.160 0.000 0.871 260 V CB 2.153 33.895 31.823 -0.136 0.000 0.988 260 V HN 0.449 nan 8.190 nan 0.000 0.432 261 L N 5.964 127.124 121.223 -0.105 0.000 2.438 261 L HA 0.757 5.097 4.340 0.000 0.000 0.270 261 L C -0.940 175.855 176.870 -0.125 0.000 0.972 261 L CA -0.136 54.647 54.840 -0.095 0.000 0.831 261 L CB 2.131 44.153 42.059 -0.062 0.000 1.273 261 L HN 0.424 nan 8.230 nan 0.000 0.405 262 V N 3.160 122.968 119.914 -0.177 0.000 2.448 262 V HA 0.721 4.841 4.120 0.000 0.000 0.295 262 V C -0.259 175.636 176.094 -0.331 0.000 1.025 262 V CA -0.248 61.866 62.300 -0.311 0.000 0.859 262 V CB 2.021 33.587 31.823 -0.428 0.000 0.988 262 V HN 0.860 nan 8.190 nan 0.000 0.431 263 T N 1.769 116.128 114.554 -0.325 0.000 2.890 263 T HA 0.684 5.034 4.350 0.000 0.000 0.295 263 T C -1.234 173.392 174.700 -0.123 0.000 0.993 263 T CA -0.598 61.376 62.100 -0.211 0.000 0.979 263 T CB 0.815 69.626 68.868 -0.095 0.000 0.967 263 T HN 0.275 nan 8.240 nan 0.000 0.441 264 Y N 2.387 122.553 120.300 -0.222 0.000 2.429 264 Y HA 0.801 5.351 4.550 0.000 0.000 0.342 264 Y C -0.713 175.124 175.900 -0.106 0.000 1.004 264 Y CA -2.362 55.574 58.100 -0.274 0.000 1.075 264 Y CB 1.955 39.992 38.460 -0.705 0.000 1.214 264 Y HN 0.822 nan 8.280 nan 0.000 0.455 265 F N 1.365 121.378 119.950 0.106 0.000 2.588 265 F HA 0.613 5.140 4.527 0.000 0.000 0.314 265 F C -0.815 175.108 175.800 0.204 0.000 1.134 265 F CA -0.398 57.698 58.000 0.161 0.000 0.961 265 F CB 2.032 41.090 39.000 0.098 0.000 1.239 265 F HN 0.419 nan 8.300 nan 0.000 0.448 266 T N 4.257 118.533 114.554 -0.464 0.000 2.843 266 T HA 0.601 4.951 4.350 0.000 0.000 0.302 266 T C -1.623 172.757 174.700 -0.534 0.000 1.232 266 T CA -0.363 61.524 62.100 -0.356 0.000 1.009 266 T CB 1.855 70.685 68.868 -0.062 0.000 1.254 266 T HN 0.742 nan 8.240 nan 0.000 0.504 267 Q N 1.166 120.819 119.800 -0.246 0.000 2.484 267 Q HA 0.400 4.740 4.340 0.000 0.000 0.285 267 Q C -1.994 174.033 176.000 0.045 0.000 1.097 267 Q CA -2.156 53.557 55.803 -0.149 0.000 0.802 267 Q CB 2.250 30.930 28.738 -0.097 0.000 1.444 267 Q HN 0.317 nan 8.270 nan 0.000 0.429 268 P HA -0.089 nan 4.420 nan 0.000 0.222 268 P C -0.629 176.812 177.300 0.234 0.000 1.153 268 P CA 0.943 64.112 63.100 0.115 0.000 0.798 268 P CB 0.421 32.152 31.700 0.051 0.000 0.796 269 Q N -0.520 119.353 119.800 0.121 0.000 2.278 269 Q HA 0.240 4.580 4.340 0.000 0.000 0.257 269 Q C 1.187 177.019 176.000 -0.280 0.000 0.928 269 Q CA -0.156 55.639 55.803 -0.014 0.000 0.932 269 Q CB 0.826 29.546 28.738 -0.030 0.000 1.221 269 Q HN 0.050 nan 8.270 nan 0.000 0.434 270 Q N 2.226 121.641 119.800 -0.642 0.000 2.152 270 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 270 Q C 0.121 175.799 176.000 -0.536 0.000 0.985 270 Q CA 1.464 56.568 55.803 -1.165 0.000 0.863 270 Q CB 0.276 28.523 28.738 -0.818 0.000 0.904 270 Q HN 0.566 nan 8.270 nan 0.000 0.422 271 N N -0.117 118.410 118.700 -0.288 0.000 2.279 271 N HA 0.194 4.934 4.740 0.000 0.000 0.226 271 N C -0.852 174.600 175.510 -0.096 0.000 1.126 271 N CA 0.429 53.383 53.050 -0.160 0.000 0.846 271 N CB 0.551 38.971 38.487 -0.112 0.000 1.050 271 N HN 0.206 nan 8.380 nan 0.000 0.502 272 A N 1.324 124.089 122.820 -0.092 0.000 2.520 272 A HA 0.066 4.386 4.320 0.000 0.000 0.235 272 A C 0.728 178.312 177.584 0.000 0.000 1.065 272 A CA -0.284 51.739 52.037 -0.024 0.000 0.764 272 A CB 0.050 19.051 19.000 0.002 0.000 1.002 272 A HN 0.465 nan 8.150 nan 0.000 0.502 273 E N 2.031 122.247 120.200 0.026 0.000 2.390 273 E HA 0.331 4.681 4.350 0.000 0.000 0.261 273 E C -0.304 176.338 176.600 0.071 0.000 1.076 273 E CA -0.335 56.087 56.400 0.036 0.000 0.905 273 E CB 0.401 30.122 29.700 0.035 0.000 0.984 273 E HN 0.390 nan 8.360 nan 0.000 0.427 274 S N 1.534 117.270 115.700 0.059 0.000 2.568 274 S HA 0.114 4.584 4.470 0.000 0.000 0.282 274 S C 0.095 174.752 174.600 0.095 0.000 1.338 274 S CA -0.470 57.781 58.200 0.085 0.000 1.045 274 S CB 0.350 63.579 63.200 0.048 0.000 0.873 274 S HN 0.406 nan 8.310 nan 0.000 0.516 275 R N 2.114 122.691 120.500 0.129 0.000 2.738 275 R HA 0.222 4.562 4.340 0.000 0.000 0.280 275 R C 0.637 176.921 176.300 -0.026 0.000 1.456 275 R CA -0.221 55.908 56.100 0.049 0.000 1.612 275 R CB 0.137 30.470 30.300 0.054 0.000 1.286 275 R HN 0.606 nan 8.270 nan 0.000 0.660 276 R N 0.658 121.153 120.500 -0.007 0.000 2.152 276 R HA -0.138 4.202 4.340 0.000 0.000 0.232 276 R C 1.357 177.617 176.300 -0.065 0.000 1.117 276 R CA 1.810 57.896 56.100 -0.023 0.000 0.981 276 R CB 0.123 30.419 30.300 -0.006 0.000 0.870 276 R HN 0.440 nan 8.270 nan 0.000 0.451 277 D N 0.415 120.769 120.400 -0.076 0.000 2.218 277 D HA -0.124 4.516 4.640 0.000 0.000 0.204 277 D C 1.690 177.902 176.300 -0.147 0.000 0.976 277 D CA 0.951 54.895 54.000 -0.094 0.000 0.853 277 D CB -0.222 40.531 40.800 -0.078 0.000 0.939 277 D HN 0.085 nan 8.370 nan 0.000 0.481 278 V N 1.186 120.961 119.914 -0.233 0.000 2.427 278 V HA -0.193 3.927 4.120 0.000 0.000 0.248 278 V C 2.789 178.727 176.094 -0.261 0.000 1.051 278 V CA 0.997 63.085 62.300 -0.354 0.000 1.048 278 V CB -0.444 30.908 31.823 -0.786 0.000 0.666 278 V HN 0.216 nan 8.190 nan 0.000 0.456 279 L N 0.124 121.233 121.223 -0.191 0.000 2.056 279 L HA -0.107 4.233 4.340 0.000 0.000 0.207 279 L C 2.788 179.600 176.870 -0.096 0.000 1.078 279 L CA 1.531 56.303 54.840 -0.112 0.000 0.749 279 L CB -0.991 41.037 42.059 -0.053 0.000 0.901 279 L HN 0.346 nan 8.230 nan 0.000 0.433 280 A N -0.095 122.671 122.820 -0.090 0.000 1.883 280 A HA -0.206 4.114 4.320 0.000 0.000 0.217 280 A C 2.543 180.071 177.584 -0.093 0.000 1.186 280 A CA 2.211 54.199 52.037 -0.081 0.000 0.624 280 A CB -0.681 18.276 19.000 -0.072 0.000 0.822 280 A HN 0.376 nan 8.150 nan 0.000 0.444 281 S N -0.185 115.450 115.700 -0.109 0.000 2.368 281 S HA -0.067 4.403 4.470 0.000 0.000 0.225 281 S C 2.310 176.844 174.600 -0.111 0.000 1.030 281 S CA 1.251 59.384 58.200 -0.111 0.000 0.999 281 S CB -0.503 62.622 63.200 -0.124 0.000 0.844 281 S HN 0.815 nan 8.310 nan 0.000 0.459 282 A N 1.584 124.331 122.820 -0.122 0.000 1.902 282 A HA 0.082 4.402 4.320 0.000 0.000 0.217 282 A C 2.366 179.899 177.584 -0.085 0.000 1.181 282 A CA 1.752 53.721 52.037 -0.113 0.000 0.623 282 A CB -1.112 17.818 19.000 -0.116 0.000 0.818 282 A HN 0.522 nan 8.150 nan 0.000 0.443 283 A N -0.484 122.289 122.820 -0.077 0.000 1.933 283 A HA -0.162 4.158 4.320 0.000 0.000 0.218 283 A C 2.244 179.788 177.584 -0.068 0.000 1.175 283 A CA 1.742 53.744 52.037 -0.058 0.000 0.628 283 A CB -0.476 18.494 19.000 -0.051 0.000 0.814 283 A HN 0.558 nan 8.150 nan 0.000 0.444 284 R N -0.363 120.084 120.500 -0.088 0.000 2.081 284 R HA -0.062 4.278 4.340 0.000 0.000 0.235 284 R C 1.930 178.183 176.300 -0.079 0.000 1.131 284 R CA 1.630 57.669 56.100 -0.100 0.000 0.960 284 R CB -0.391 29.848 30.300 -0.100 0.000 0.856 284 R HN 0.545 nan 8.270 nan 0.000 0.436 285 I N 0.752 121.278 120.570 -0.072 0.000 2.208 285 I HA -0.318 3.852 4.170 0.000 0.000 0.245 285 I C 2.113 178.207 176.117 -0.038 0.000 1.097 285 I CA 0.970 62.234 61.300 -0.060 0.000 1.363 285 I CB -0.211 37.744 38.000 -0.075 0.000 1.051 285 I HN 0.231 nan 8.210 nan 0.000 0.413 286 I N 0.917 121.468 120.570 -0.032 0.000 2.179 286 I HA -0.280 3.890 4.170 0.000 0.000 0.242 286 I C 2.839 178.976 176.117 0.033 0.000 1.088 286 I CA 1.827 63.127 61.300 -0.001 0.000 1.357 286 I CB -1.456 36.545 38.000 0.002 0.000 1.051 286 I HN 0.202 nan 8.210 nan 0.000 0.409 287 A N 0.281 123.115 122.820 0.023 0.000 1.902 287 A HA -0.172 4.148 4.320 0.000 0.000 0.217 287 A C 2.141 179.750 177.584 0.041 0.000 1.181 287 A CA 1.300 53.370 52.037 0.055 0.000 0.623 287 A CB -0.445 18.467 19.000 -0.148 0.000 0.818 287 A HN 0.389 nan 8.150 nan 0.000 0.443 288 E N -0.554 119.638 120.200 -0.013 0.000 2.274 288 E HA -0.086 4.264 4.350 0.000 0.000 0.194 288 E C 1.908 178.516 176.600 0.014 0.000 0.996 288 E CA 0.914 57.308 56.400 -0.009 0.000 0.840 288 E CB -0.355 29.325 29.700 -0.033 0.000 0.772 288 E HN 0.598 nan 8.360 nan 0.000 0.491 289 G N 0.503 109.314 108.800 0.019 0.000 2.880 289 G HA2 0.089 4.049 3.960 0.000 0.000 0.209 289 G HA3 0.089 4.049 3.960 0.000 0.000 0.209 289 G C 0.947 175.868 174.900 0.035 0.000 1.157 289 G CA -0.163 44.950 45.100 0.020 0.000 0.779 289 G HN 0.022 nan 8.290 nan 0.000 0.539 290 L N 0.000 121.260 121.223 0.061 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.880 54.840 0.067 0.000 0.813 290 L CB 0.000 42.129 42.059 0.116 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502