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 3m1s_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSGEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEFXFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.596 174.600 -0.007 0.000 1.055 35 S CA 0.000 58.203 58.200 0.005 0.000 1.107 35 S CB 0.000 63.211 63.200 0.018 0.000 0.593 36 K N 0.582 120.978 120.400 -0.008 0.000 2.202 36 K HA 0.761 5.081 4.320 0.000 0.000 0.264 36 K C -0.166 176.399 176.600 -0.058 0.000 1.010 36 K CA -0.055 56.213 56.287 -0.031 0.000 0.940 36 K CB 0.582 33.065 32.500 -0.028 0.000 0.983 36 K HN 1.331 nan 8.250 nan 0.000 0.475 37 V N 1.711 121.567 119.914 -0.096 0.000 2.667 37 V HA 0.630 4.750 4.120 0.000 0.000 0.308 37 V C 0.033 175.974 176.094 -0.255 0.000 1.048 37 V CA -0.562 61.644 62.300 -0.158 0.000 0.928 37 V CB 2.235 33.983 31.823 -0.126 0.000 1.004 37 V HN 0.986 nan 8.190 nan 0.000 0.444 38 T N 1.958 116.231 114.554 -0.468 0.000 2.861 38 T HA 0.521 4.871 4.350 0.000 0.000 0.287 38 T C -0.471 173.868 174.700 -0.602 0.000 1.003 38 T CA -0.484 61.262 62.100 -0.591 0.000 0.977 38 T CB 1.597 69.914 68.868 -0.918 0.000 0.996 38 T HN 0.644 nan 8.240 nan 0.000 0.448 39 T N 2.620 116.936 114.554 -0.397 0.000 2.934 39 T HA 0.525 4.876 4.350 0.000 0.000 0.328 39 T C 0.426 174.941 174.700 -0.308 0.000 1.068 39 T CA -0.669 61.240 62.100 -0.318 0.000 1.018 39 T CB 0.604 69.342 68.868 -0.216 0.000 1.009 39 T HN 0.626 nan 8.240 nan 0.000 0.471 40 V N 1.421 121.102 119.914 -0.389 0.000 3.234 40 V HA 0.849 4.969 4.120 0.000 0.000 0.317 40 V C -0.230 175.660 176.094 -0.340 0.000 1.081 40 V CA -0.741 61.282 62.300 -0.462 0.000 1.037 40 V CB 1.479 32.715 31.823 -0.978 0.000 1.148 40 V HN 0.451 nan 8.190 nan 0.000 0.453 41 V N 1.812 121.564 119.914 -0.271 0.000 2.384 41 V HA 0.840 4.961 4.120 0.000 0.000 0.287 41 V C 0.336 176.349 176.094 -0.135 0.000 1.020 41 V CA 0.316 62.511 62.300 -0.175 0.000 0.850 41 V CB 0.771 32.534 31.823 -0.099 0.000 0.987 41 V HN 1.412 nan 8.190 nan 0.000 0.436 42 A N 3.413 126.147 122.820 -0.143 0.000 2.414 42 A HA 0.811 5.131 4.320 0.000 0.000 0.306 42 A C -0.116 177.418 177.584 -0.083 0.000 1.054 42 A CA -0.597 51.401 52.037 -0.065 0.000 0.724 42 A CB 1.576 20.603 19.000 0.045 0.000 1.267 42 A HN 0.645 nan 8.150 nan 0.000 0.418 43 T N 4.059 118.437 114.554 -0.294 0.000 2.794 43 T HA 0.433 4.783 4.350 0.000 0.000 0.296 43 T C -2.512 172.066 174.700 -0.204 0.000 0.949 43 T CA -0.652 61.242 62.100 -0.343 0.000 1.101 43 T CB 0.624 69.068 68.868 -0.708 0.000 0.905 43 T HN 0.382 nan 8.240 nan 0.000 0.516 44 P HA 0.048 nan 4.420 nan 0.000 0.265 44 P C 1.211 178.561 177.300 0.083 0.000 1.187 44 P CA 0.167 63.297 63.100 0.049 0.000 0.766 44 P CB 0.417 32.144 31.700 0.045 0.000 0.820 45 G N 2.066 110.884 108.800 0.031 0.000 2.453 45 G HA2 -0.217 3.744 3.960 0.000 0.000 0.215 45 G HA3 -0.217 3.744 3.960 0.000 0.000 0.215 45 G C 0.865 175.816 174.900 0.084 0.000 1.201 45 G CA 1.130 46.296 45.100 0.110 0.000 0.784 45 G HN 0.462 nan 8.290 nan 0.000 0.545 46 Q N -0.688 119.124 119.800 0.020 0.000 3.050 46 Q HA 0.498 4.838 4.340 0.000 0.000 0.256 46 Q C 1.520 177.545 176.000 0.042 0.000 1.161 46 Q CA 0.408 56.227 55.803 0.025 0.000 0.329 46 Q CB -0.979 27.761 28.738 0.002 0.000 5.721 46 Q HN 0.586 nan 8.270 nan 0.000 0.326 47 G N 0.777 109.593 108.800 0.027 0.000 2.586 47 G HA2 -0.248 3.712 3.960 0.000 0.000 0.308 47 G HA3 -0.248 3.712 3.960 0.000 0.000 0.308 47 G C -1.917 173.010 174.900 0.045 0.000 1.317 47 G CA -0.070 45.049 45.100 0.032 0.000 0.922 47 G HN 0.379 nan 8.290 nan 0.000 0.551 48 P HA 0.247 nan 4.420 nan 0.000 0.335 48 P C 0.015 177.352 177.300 0.062 0.000 1.379 48 P CA -0.090 63.038 63.100 0.048 0.000 0.794 48 P CB 0.374 32.097 31.700 0.039 0.000 1.849 49 D N -0.226 120.210 120.400 0.061 0.000 2.795 49 D HA 0.144 4.784 4.640 0.000 0.000 0.335 49 D C -0.510 175.819 176.300 0.049 0.000 1.262 49 D CA -0.127 53.916 54.000 0.072 0.000 0.885 49 D CB 0.197 41.050 40.800 0.088 0.000 1.047 49 D HN 0.014 nan 8.370 nan 0.000 0.500 50 R N 1.601 122.124 120.500 0.039 0.000 2.335 50 R HA 0.359 4.699 4.340 0.000 0.000 0.302 50 R C -2.549 173.762 176.300 0.020 0.000 1.147 50 R CA -2.196 53.921 56.100 0.028 0.000 1.111 50 R CB 0.322 30.639 30.300 0.029 0.000 1.122 50 R HN 0.075 nan 8.270 nan 0.000 0.557 51 P HA -0.112 nan 4.420 nan 0.000 0.266 51 P C -0.222 177.070 177.300 -0.014 0.000 1.180 51 P CA 0.562 63.651 63.100 -0.018 0.000 0.765 51 P CB 0.560 32.249 31.700 -0.018 0.000 0.806 52 Q N -0.980 118.798 119.800 -0.037 0.000 2.590 52 Q HA 0.407 4.747 4.340 0.000 0.000 0.295 52 Q C -1.200 174.732 176.000 -0.113 0.000 0.973 52 Q CA -1.004 54.768 55.803 -0.051 0.000 0.768 52 Q CB 1.210 29.939 28.738 -0.016 0.000 1.479 52 Q HN 0.135 nan 8.270 nan 0.000 0.419 53 E N 0.315 120.451 120.200 -0.107 0.000 2.344 53 E HA 0.395 4.745 4.350 0.000 0.000 0.270 53 E C -1.238 175.251 176.600 -0.185 0.000 1.021 53 E CA -0.153 56.164 56.400 -0.139 0.000 0.887 53 E CB 0.952 30.591 29.700 -0.103 0.000 0.997 53 E HN 0.387 nan 8.360 nan 0.000 0.429 54 V N 3.778 123.545 119.914 -0.245 0.000 2.638 54 V HA 0.553 4.673 4.120 0.000 0.000 0.306 54 V C -0.174 175.813 176.094 -0.178 0.000 1.052 54 V CA -0.698 61.441 62.300 -0.267 0.000 0.885 54 V CB 2.480 34.019 31.823 -0.473 0.000 0.999 54 V HN 0.702 nan 8.190 nan 0.000 0.424 55 S N 3.507 119.143 115.700 -0.106 0.000 2.605 55 S HA 0.828 5.298 4.470 0.000 0.000 0.308 55 S C -1.286 173.302 174.600 -0.020 0.000 1.113 55 S CA -0.504 57.619 58.200 -0.130 0.000 1.049 55 S CB 0.819 63.950 63.200 -0.114 0.000 1.001 55 S HN 0.750 nan 8.310 nan 0.000 0.480 56 Y N 0.509 120.764 120.300 -0.075 0.000 2.644 56 Y HA 0.894 5.444 4.550 0.000 0.000 0.338 56 Y C -0.343 175.540 175.900 -0.029 0.000 1.119 56 Y CA -0.941 57.137 58.100 -0.037 0.000 1.060 56 Y CB 1.275 39.727 38.460 -0.013 0.000 1.294 56 Y HN 0.466 nan 8.280 nan 0.000 0.472 57 T N -0.387 114.316 114.554 0.249 0.000 2.769 57 T HA 0.474 4.824 4.350 0.000 0.000 0.306 57 T C -1.843 172.955 174.700 0.164 0.000 1.400 57 T CA -0.136 62.037 62.100 0.121 0.000 1.007 57 T CB 1.124 70.011 68.868 0.031 0.000 1.392 57 T HN 0.892 nan 8.240 nan 0.000 0.500 58 D N 0.875 121.339 120.400 0.106 0.000 2.798 58 D HA -0.088 4.553 4.640 0.000 0.000 0.237 58 D C -0.237 176.121 176.300 0.097 0.000 1.092 58 D CA 1.282 55.328 54.000 0.078 0.000 0.727 58 D CB -1.566 39.260 40.800 0.044 0.000 1.087 58 D HN 0.635 nan 8.370 nan 0.000 0.437 59 T N 0.513 115.153 114.554 0.143 0.000 3.945 59 T HA 0.222 4.572 4.350 0.000 0.000 0.306 59 T C 0.823 175.632 174.700 0.183 0.000 1.475 59 T CA -0.544 61.673 62.100 0.196 0.000 1.177 59 T CB 0.233 69.263 68.868 0.270 0.000 1.272 59 T HN 0.094 nan 8.240 nan 0.000 0.930 60 K N 0.865 121.328 120.400 0.106 0.000 2.230 60 K HA 0.357 4.677 4.320 0.000 0.000 0.253 60 K C -0.143 176.487 176.600 0.050 0.000 1.008 60 K CA -0.638 55.686 56.287 0.061 0.000 0.910 60 K CB 0.656 33.169 32.500 0.021 0.000 0.994 60 K HN 0.109 nan 8.250 nan 0.000 0.495 61 V N 4.019 123.911 119.914 -0.037 0.000 2.225 61 V HA 0.064 4.184 4.120 0.000 0.000 0.264 61 V C 1.353 177.380 176.094 -0.111 0.000 1.067 61 V CA -0.311 61.876 62.300 -0.188 0.000 0.903 61 V CB -0.470 31.149 31.823 -0.340 0.000 1.136 61 V HN 0.735 nan 8.190 nan 0.000 0.456 62 I N 1.860 122.416 120.570 -0.023 0.000 2.210 62 I HA -0.252 3.918 4.170 0.000 0.000 0.249 62 I C 1.291 177.421 176.117 0.022 0.000 1.047 62 I CA 1.998 63.317 61.300 0.032 0.000 1.323 62 I CB -0.322 37.730 38.000 0.087 0.000 1.017 62 I HN 0.701 nan 8.210 nan 0.000 0.427 63 G N 0.080 108.889 108.800 0.015 0.000 2.315 63 G HA2 0.378 4.338 3.960 0.000 0.000 0.294 63 G HA3 0.378 4.338 3.960 0.000 0.000 0.294 63 G C -1.979 173.017 174.900 0.160 0.000 1.300 63 G CA -0.089 45.070 45.100 0.099 0.000 0.843 63 G HN 0.397 nan 8.290 nan 0.000 0.527 64 N N -0.856 117.964 118.700 0.200 0.000 4.711 64 N HA 0.575 5.315 4.740 0.000 0.000 0.175 64 N C -0.163 174.999 175.510 -0.580 0.000 1.031 64 N CA 0.470 53.388 53.050 -0.219 0.000 1.143 64 N CB 1.002 39.378 38.487 -0.186 0.000 1.585 64 N HN 1.914 nan 8.380 nan 0.000 0.817 65 G N 0.478 108.462 108.800 -1.359 0.000 3.008 65 G HA2 0.351 4.312 3.960 0.000 0.000 0.148 65 G HA3 0.351 4.312 3.960 0.000 0.000 0.148 65 G C 0.532 174.992 174.900 -0.733 0.000 1.184 65 G CA 0.206 44.801 45.100 -0.841 0.000 1.087 65 G HN 0.759 nan 8.290 nan 0.000 0.602 66 S N 0.597 116.010 115.700 -0.480 0.000 2.368 66 S HA -0.115 4.355 4.470 0.000 0.000 0.225 66 S C 1.918 176.392 174.600 -0.210 0.000 1.030 66 S CA 1.917 59.975 58.200 -0.237 0.000 0.999 66 S CB -0.755 62.401 63.200 -0.075 0.000 0.844 66 S HN 0.918 nan 8.310 nan 0.000 0.459 67 F N 2.706 122.636 119.950 -0.032 0.000 2.708 67 F HA 0.515 5.042 4.527 0.000 0.000 0.299 67 F C 1.247 177.030 175.800 -0.027 0.000 1.289 67 F CA -0.879 57.103 58.000 -0.030 0.000 1.444 67 F CB -1.814 37.163 39.000 -0.039 0.000 1.086 67 F HN 0.406 nan 8.300 nan 0.000 0.528 68 G N 0.269 108.959 108.800 -0.185 0.000 2.622 68 G HA2 -0.232 3.728 3.960 0.000 0.000 0.272 68 G HA3 -0.232 3.728 3.960 0.000 0.000 0.272 68 G C -0.351 174.449 174.900 -0.166 0.000 1.308 68 G CA -0.310 44.699 45.100 -0.151 0.000 0.919 68 G HN 0.562 nan 8.290 nan 0.000 0.565 69 V N -0.780 119.110 119.914 -0.039 0.000 2.834 69 V HA 0.532 4.652 4.120 0.000 0.000 0.301 69 V C 0.765 176.990 176.094 0.219 0.000 1.066 69 V CA -0.417 61.908 62.300 0.041 0.000 1.052 69 V CB 1.486 33.365 31.823 0.093 0.000 1.021 69 V HN 0.960 nan 8.190 nan 0.000 0.480 70 V N 3.990 124.016 119.914 0.187 0.000 2.380 70 V HA 0.410 4.530 4.120 0.000 0.000 0.286 70 V C -0.753 175.416 176.094 0.126 0.000 1.015 70 V CA -0.582 61.849 62.300 0.218 0.000 0.834 70 V CB 0.762 32.684 31.823 0.166 0.000 1.009 70 V HN 0.746 nan 8.190 nan 0.000 0.428 71 Y N 2.264 122.588 120.300 0.040 0.000 2.408 71 Y HA 0.563 5.113 4.550 0.000 0.000 0.324 71 Y C 0.573 176.492 175.900 0.032 0.000 1.302 71 Y CA -0.568 57.552 58.100 0.033 0.000 1.384 71 Y CB 0.967 39.438 38.460 0.018 0.000 1.367 71 Y HN 0.467 nan 8.280 nan 0.000 0.525 72 Q N 0.749 120.664 119.800 0.192 0.000 2.399 72 Q HA 0.824 5.164 4.340 0.000 0.000 0.276 72 Q C -1.814 174.206 176.000 0.034 0.000 1.098 72 Q CA -0.981 54.865 55.803 0.072 0.000 0.827 72 Q CB 2.415 31.133 28.738 -0.032 0.000 1.386 72 Q HN 0.832 nan 8.270 nan 0.000 0.443 73 A N 2.161 124.959 122.820 -0.037 0.000 2.583 73 A HA 0.436 4.756 4.320 0.000 0.000 0.292 73 A C -1.941 175.639 177.584 -0.006 0.000 1.045 73 A CA -0.731 51.307 52.037 0.001 0.000 0.672 73 A CB 1.566 20.558 19.000 -0.014 0.000 1.283 73 A HN 0.617 nan 8.150 nan 0.000 0.419 74 K N 1.672 122.103 120.400 0.053 0.000 2.240 74 K HA 0.624 4.945 4.320 0.000 0.000 0.271 74 K C -0.980 175.684 176.600 0.106 0.000 1.018 74 K CA -0.510 55.805 56.287 0.046 0.000 0.874 74 K CB 0.442 32.959 32.500 0.028 0.000 1.098 74 K HN 0.623 nan 8.250 nan 0.000 0.458 75 L N 4.503 125.784 121.223 0.097 0.000 2.455 75 L HA -0.025 4.316 4.340 0.000 0.000 0.272 75 L C 1.348 178.266 176.870 0.079 0.000 1.174 75 L CA -0.622 54.290 54.840 0.120 0.000 0.869 75 L CB 0.558 42.685 42.059 0.114 0.000 1.130 75 L HN 0.889 nan 8.230 nan 0.000 0.474 76 C N 0.917 120.256 119.300 0.066 0.000 2.453 76 C HA -0.145 4.315 4.460 0.000 0.000 0.277 76 C C 2.203 177.208 174.990 0.025 0.000 1.262 76 C CA 0.629 59.663 59.018 0.028 0.000 1.718 76 C CB -0.899 26.840 27.740 -0.001 0.000 2.031 76 C HN 1.026 nan 8.230 nan 0.000 0.480 77 D N 2.240 122.658 120.400 0.029 0.000 2.251 77 D HA -0.164 4.476 4.640 0.000 0.000 0.215 77 D C 1.838 178.160 176.300 0.036 0.000 1.047 77 D CA 2.183 56.202 54.000 0.031 0.000 0.920 77 D CB -1.235 39.590 40.800 0.041 0.000 1.186 77 D HN 0.543 nan 8.370 nan 0.000 0.482 78 S N -0.851 114.879 115.700 0.051 0.000 2.547 78 S HA 0.199 4.669 4.470 0.000 0.000 0.235 78 S C 1.990 176.612 174.600 0.036 0.000 0.980 78 S CA 0.912 59.138 58.200 0.044 0.000 0.941 78 S CB -0.440 62.792 63.200 0.052 0.000 0.763 78 S HN 0.818 nan 8.310 nan 0.000 0.532 79 G N 1.189 110.011 108.800 0.037 0.000 2.196 79 G HA2 -0.380 3.581 3.960 0.000 0.000 0.268 79 G HA3 -0.380 3.581 3.960 0.000 0.000 0.268 79 G C -0.024 174.893 174.900 0.028 0.000 0.975 79 G CA 0.674 45.791 45.100 0.029 0.000 0.648 79 G HN 0.681 nan 8.290 nan 0.000 0.538 80 E N -0.461 119.762 120.200 0.038 0.000 2.409 80 E HA 0.512 4.862 4.350 0.000 0.000 0.257 80 E C 0.475 177.094 176.600 0.032 0.000 1.150 80 E CA -0.530 55.893 56.400 0.038 0.000 0.942 80 E CB 0.231 29.961 29.700 0.050 0.000 0.979 80 E HN 0.309 nan 8.360 nan 0.000 0.447 81 L N 3.538 124.776 121.223 0.024 0.000 2.309 81 L HA 0.443 4.783 4.340 0.000 0.000 0.282 81 L C -0.436 176.471 176.870 0.062 0.000 1.036 81 L CA -0.728 54.103 54.840 -0.015 0.000 0.806 81 L CB 1.444 43.429 42.059 -0.124 0.000 1.220 81 L HN 0.423 nan 8.230 nan 0.000 0.429 82 V N 0.179 120.117 119.914 0.040 0.000 3.160 82 V HA 0.961 5.082 4.120 0.000 0.000 0.310 82 V C -0.696 175.467 176.094 0.115 0.000 1.181 82 V CA -0.859 61.502 62.300 0.101 0.000 1.047 82 V CB 1.843 33.703 31.823 0.062 0.000 1.068 82 V HN 0.764 nan 8.190 nan 0.000 0.441 83 A N 1.771 124.672 122.820 0.136 0.000 2.343 83 A HA 0.894 5.214 4.320 0.000 0.000 0.316 83 A C -0.784 176.835 177.584 0.057 0.000 1.104 83 A CA -0.628 51.493 52.037 0.141 0.000 0.768 83 A CB 0.886 19.987 19.000 0.168 0.000 1.213 83 A HN 0.872 nan 8.150 nan 0.000 0.456 84 I N 2.225 122.821 120.570 0.044 0.000 2.321 84 I HA 0.302 4.472 4.170 0.000 0.000 0.291 84 I C 0.355 176.506 176.117 0.057 0.000 0.998 84 I CA -0.324 60.964 61.300 -0.020 0.000 1.227 84 I CB 1.670 39.587 38.000 -0.139 0.000 1.368 84 I HN 0.637 nan 8.210 nan 0.000 0.466 85 K N 7.728 128.133 120.400 0.009 0.000 2.292 85 K HA 0.276 4.596 4.320 0.000 0.000 0.270 85 K C -0.536 176.050 176.600 -0.023 0.000 1.062 85 K CA -0.624 55.692 56.287 0.049 0.000 0.916 85 K CB 0.761 33.287 32.500 0.043 0.000 1.166 85 K HN 0.478 nan 8.250 nan 0.000 0.458 86 K N 4.751 125.153 120.400 0.003 0.000 2.253 86 K HA 0.180 4.500 4.320 0.000 0.000 0.277 86 K C -0.529 176.009 176.600 -0.104 0.000 1.053 86 K CA -0.671 55.554 56.287 -0.103 0.000 0.892 86 K CB 0.916 33.324 32.500 -0.153 0.000 1.102 86 K HN 0.456 nan 8.250 nan 0.000 0.469 87 V N 1.930 121.805 119.914 -0.066 0.000 3.046 87 V HA 0.555 4.675 4.120 0.000 0.000 0.316 87 V C -0.749 175.437 176.094 0.153 0.000 1.104 87 V CA -1.330 60.968 62.300 -0.004 0.000 1.006 87 V CB 1.545 33.385 31.823 0.029 0.000 1.058 87 V HN 0.742 nan 8.190 nan 0.000 0.440 88 L N 2.161 123.525 121.223 0.235 0.000 2.397 88 L HA 0.618 4.958 4.340 0.000 0.000 0.271 88 L C -0.080 176.921 176.870 0.218 0.000 1.148 88 L CA 0.428 55.506 54.840 0.396 0.000 0.825 88 L CB 1.200 43.454 42.059 0.326 0.000 1.117 88 L HN 1.032 nan 8.230 nan 0.000 0.456 89 Q N 2.965 122.886 119.800 0.201 0.000 2.330 89 Q HA 0.518 4.859 4.340 0.000 0.000 0.269 89 Q C -0.868 175.193 176.000 0.101 0.000 1.022 89 Q CA -0.002 55.897 55.803 0.161 0.000 0.796 89 Q CB 1.667 30.561 28.738 0.259 0.000 1.271 89 Q HN 0.768 nan 8.270 nan 0.000 0.450 90 D N 1.690 122.135 120.400 0.075 0.000 2.253 90 D HA 0.507 5.147 4.640 0.000 0.000 0.249 90 D C 0.637 176.959 176.300 0.037 0.000 1.049 90 D CA 0.142 54.169 54.000 0.043 0.000 0.929 90 D CB 0.907 41.727 40.800 0.035 0.000 1.176 90 D HN 0.742 nan 8.370 nan 0.000 0.437 91 K N -0.746 119.662 120.400 0.013 0.000 2.361 91 K HA 0.331 4.651 4.320 0.000 0.000 0.196 91 K C 2.390 178.995 176.600 0.008 0.000 1.039 91 K CA 1.384 57.672 56.287 0.001 0.000 1.001 91 K CB -0.881 31.608 32.500 -0.019 0.000 0.795 91 K HN 0.815 nan 8.250 nan 0.000 0.495 92 R N -0.720 119.786 120.500 0.012 0.000 2.417 92 R HA 0.354 4.694 4.340 0.000 0.000 0.220 92 R C 0.810 177.119 176.300 0.016 0.000 1.128 92 R CA 1.574 57.681 56.100 0.012 0.000 1.048 92 R CB -1.841 28.467 30.300 0.014 0.000 0.835 92 R HN 1.382 nan 8.270 nan 0.000 0.483 93 F N -3.431 116.531 119.950 0.020 0.000 2.793 93 F HA 0.499 5.026 4.527 0.000 0.000 0.316 93 F C -0.244 175.572 175.800 0.027 0.000 1.147 93 F CA -1.076 56.936 58.000 0.021 0.000 0.930 93 F CB 0.729 39.741 39.000 0.020 0.000 1.277 93 F HN 0.079 nan 8.300 nan 0.000 0.443 94 K N 1.996 122.409 120.400 0.022 0.000 2.326 94 K HA 0.313 4.633 4.320 0.000 0.000 0.275 94 K C 0.011 176.620 176.600 0.015 0.000 1.018 94 K CA -0.339 55.962 56.287 0.023 0.000 0.962 94 K CB 1.279 33.785 32.500 0.010 0.000 0.953 94 K HN 0.886 nan 8.250 nan 0.000 0.475 95 N N 1.771 120.478 118.700 0.012 0.000 2.406 95 N HA -0.025 4.716 4.740 0.000 0.000 0.265 95 N C 1.261 176.748 175.510 -0.038 0.000 1.203 95 N CA 0.090 53.136 53.050 -0.007 0.000 0.945 95 N CB 0.422 38.899 38.487 -0.017 0.000 1.165 95 N HN 0.600 nan 8.380 nan 0.000 0.485 96 R N 3.569 124.057 120.500 -0.020 0.000 2.139 96 R HA -0.194 4.146 4.340 0.000 0.000 0.243 96 R C 1.606 177.879 176.300 -0.045 0.000 1.145 96 R CA 1.846 57.930 56.100 -0.026 0.000 0.976 96 R CB 0.006 30.301 30.300 -0.007 0.000 0.866 96 R HN 0.704 nan 8.270 nan 0.000 0.449 97 E N -0.203 119.970 120.200 -0.044 0.000 2.046 97 E HA -0.187 4.163 4.350 0.000 0.000 0.190 97 E C 1.861 178.385 176.600 -0.127 0.000 0.982 97 E CA 1.041 57.412 56.400 -0.048 0.000 0.800 97 E CB -0.103 29.587 29.700 -0.016 0.000 0.756 97 E HN 0.283 nan 8.360 nan 0.000 0.449 98 L N 1.498 122.619 121.223 -0.170 0.000 1.990 98 L HA -0.281 4.059 4.340 0.000 0.000 0.213 98 L C 2.247 178.967 176.870 -0.250 0.000 1.072 98 L CA 1.901 56.569 54.840 -0.287 0.000 0.755 98 L CB -0.758 41.070 42.059 -0.386 0.000 0.889 98 L HN 0.172 nan 8.230 nan 0.000 0.432 99 Q N -0.245 119.449 119.800 -0.176 0.000 2.112 99 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 99 Q C 2.319 178.231 176.000 -0.146 0.000 0.987 99 Q CA 2.270 57.993 55.803 -0.133 0.000 0.858 99 Q CB -0.628 28.061 28.738 -0.081 0.000 0.905 99 Q HN 0.626 nan 8.270 nan 0.000 0.420 100 I N -0.317 120.155 120.570 -0.164 0.000 2.233 100 I HA -0.195 3.975 4.170 0.000 0.000 0.243 100 I C 2.073 178.013 176.117 -0.296 0.000 1.093 100 I CA 0.773 61.944 61.300 -0.215 0.000 1.380 100 I CB -0.396 37.493 38.000 -0.186 0.000 1.067 100 I HN 0.194 nan 8.210 nan 0.000 0.413 101 M N 0.690 120.110 119.600 -0.299 0.000 2.202 101 M HA -0.176 4.305 4.480 0.000 0.000 0.262 101 M C 2.268 178.433 176.300 -0.226 0.000 1.063 101 M CA 1.693 56.802 55.300 -0.319 0.000 1.097 101 M CB -1.231 31.213 32.600 -0.260 0.000 1.382 101 M HN 0.257 nan 8.290 nan 0.000 0.413 102 R N 0.158 120.550 120.500 -0.180 0.000 2.189 102 R HA -0.065 4.275 4.340 0.000 0.000 0.218 102 R C 1.613 177.855 176.300 -0.096 0.000 1.074 102 R CA 0.711 56.750 56.100 -0.101 0.000 0.991 102 R CB -0.204 30.056 30.300 -0.066 0.000 0.883 102 R HN 0.453 nan 8.270 nan 0.000 0.457 103 K N 0.596 120.900 120.400 -0.160 0.000 2.444 103 K HA 0.147 4.467 4.320 0.000 0.000 0.193 103 K C 0.117 176.587 176.600 -0.216 0.000 1.024 103 K CA 0.353 56.532 56.287 -0.180 0.000 1.077 103 K CB 0.352 32.675 32.500 -0.294 0.000 0.833 103 K HN 0.072 nan 8.250 nan 0.000 0.517 104 L N 1.543 122.661 121.223 -0.175 0.000 2.319 104 L HA 0.306 4.646 4.340 0.000 0.000 0.281 104 L C -0.967 175.919 176.870 0.025 0.000 1.005 104 L CA -0.720 54.067 54.840 -0.089 0.000 0.828 104 L CB 1.305 43.230 42.059 -0.224 0.000 1.227 104 L HN -0.067 nan 8.230 nan 0.000 0.415 105 D N 2.966 123.452 120.400 0.144 0.000 2.473 105 D HA 0.347 4.987 4.640 0.000 0.000 0.253 105 D C -1.254 174.977 176.300 -0.116 0.000 1.233 105 D CA -0.014 53.997 54.000 0.018 0.000 0.908 105 D CB 0.980 41.793 40.800 0.023 0.000 1.170 105 D HN 0.437 nan 8.370 nan 0.000 0.558 106 H N 1.864 120.772 119.070 -0.270 0.000 3.046 106 H HA 0.137 4.693 4.556 0.000 0.000 0.361 106 H C 1.184 176.370 175.328 -0.236 0.000 1.235 106 H CA -0.525 55.283 56.048 -0.401 0.000 1.146 106 H CB 1.769 31.183 29.762 -0.581 0.000 1.859 106 H HN 0.482 nan 8.280 nan 0.000 0.548 107 C N 1.278 120.323 119.300 -0.424 0.000 2.432 107 C HA 0.047 4.507 4.460 0.000 0.000 0.280 107 C C 1.131 176.088 174.990 -0.056 0.000 1.353 107 C CA 0.509 59.392 59.018 -0.224 0.000 1.766 107 C CB -1.317 26.247 27.740 -0.293 0.000 1.924 107 C HN 0.608 nan 8.230 nan 0.000 0.509 108 N N 0.305 119.104 118.700 0.166 0.000 2.321 108 N HA 0.531 5.271 4.740 0.000 0.000 0.242 108 N C -0.778 174.762 175.510 0.049 0.000 1.141 108 N CA -0.073 53.042 53.050 0.108 0.000 0.864 108 N CB 0.281 38.834 38.487 0.109 0.000 1.100 108 N HN 0.524 nan 8.380 nan 0.000 0.510 109 I N 0.750 121.354 120.570 0.057 0.000 2.656 109 I HA 0.168 4.338 4.170 0.000 0.000 0.292 109 I C -0.156 175.978 176.117 0.029 0.000 1.144 109 I CA -1.336 60.001 61.300 0.062 0.000 1.038 109 I CB 2.273 40.325 38.000 0.087 0.000 1.244 109 I HN -0.172 nan 8.210 nan 0.000 0.420 110 V N 3.069 123.010 119.914 0.045 0.000 2.644 110 V HA 0.162 4.282 4.120 0.000 0.000 0.305 110 V C 0.418 176.499 176.094 -0.022 0.000 1.053 110 V CA -0.210 62.094 62.300 0.006 0.000 1.186 110 V CB 0.035 31.873 31.823 0.026 0.000 0.895 110 V HN 0.779 nan 8.190 nan 0.000 0.490 111 R N 3.124 123.601 120.500 -0.038 0.000 2.308 111 R HA 0.519 4.859 4.340 0.000 0.000 0.305 111 R C -0.461 175.802 176.300 -0.063 0.000 1.053 111 R CA -0.862 55.203 56.100 -0.059 0.000 0.957 111 R CB 1.106 31.368 30.300 -0.063 0.000 1.022 111 R HN 0.829 nan 8.270 nan 0.000 0.461 112 L N 4.911 126.087 121.223 -0.078 0.000 2.361 112 L HA 0.191 4.531 4.340 0.000 0.000 0.278 112 L C 0.630 177.446 176.870 -0.090 0.000 1.113 112 L CA 0.678 55.482 54.840 -0.061 0.000 0.849 112 L CB 0.791 42.813 42.059 -0.061 0.000 1.155 112 L HN 0.715 nan 8.230 nan 0.000 0.452 113 R N 3.490 123.917 120.500 -0.122 0.000 2.102 113 R HA 0.222 4.562 4.340 0.000 0.000 0.208 113 R C -0.465 175.454 176.300 -0.636 0.000 1.131 113 R CA 0.377 56.251 56.100 -0.377 0.000 1.054 113 R CB 0.193 30.291 30.300 -0.336 0.000 0.954 113 R HN 0.523 nan 8.270 nan 0.000 0.465 114 Y N -0.722 119.629 120.300 0.085 0.000 2.705 114 Y HA 0.439 4.989 4.550 0.000 0.000 0.332 114 Y C -0.469 175.534 175.900 0.171 0.000 1.157 114 Y CA -1.574 56.575 58.100 0.080 0.000 1.091 114 Y CB 1.303 39.815 38.460 0.088 0.000 1.301 114 Y HN -0.088 nan 8.280 nan 0.000 0.488 115 F N -0.331 119.731 119.950 0.187 0.000 2.685 115 F HA 0.907 5.434 4.527 0.000 0.000 0.315 115 F C -1.567 174.262 175.800 0.049 0.000 1.126 115 F CA -1.803 56.157 58.000 -0.066 0.000 0.950 115 F CB 2.134 41.029 39.000 -0.175 0.000 1.360 115 F HN 0.360 nan 8.300 nan 0.000 0.469 116 F N -1.490 118.464 119.950 0.007 0.000 2.807 116 F HA 0.709 5.236 4.527 0.000 0.000 0.316 116 F C -2.410 173.314 175.800 -0.125 0.000 1.162 116 F CA -2.084 55.885 58.000 -0.052 0.000 0.910 116 F CB 0.595 39.584 39.000 -0.017 0.000 1.314 116 F HN 0.596 nan 8.300 nan 0.000 0.454 117 Y N 0.854 121.418 120.300 0.438 0.000 2.567 117 Y HA 0.802 5.352 4.550 0.000 0.000 0.333 117 Y C 0.328 176.457 175.900 0.383 0.000 1.106 117 Y CA -0.362 57.927 58.100 0.316 0.000 1.157 117 Y CB 2.218 40.801 38.460 0.204 0.000 1.277 117 Y HN 0.904 nan 8.280 nan 0.000 0.490 118 S N -0.893 115.084 115.700 0.460 0.000 2.611 118 S HA 0.623 5.093 4.470 0.000 0.000 0.268 118 S C -1.571 173.174 174.600 0.241 0.000 1.156 118 S CA -1.163 57.242 58.200 0.341 0.000 0.817 118 S CB 1.408 64.841 63.200 0.389 0.000 1.122 118 S HN 0.403 nan 8.310 nan 0.000 0.466 119 S N 0.428 116.223 115.700 0.159 0.000 2.456 119 S HA 0.797 5.267 4.470 0.000 0.000 0.316 119 S C 0.534 175.230 174.600 0.161 0.000 1.089 119 S CA -0.223 58.008 58.200 0.053 0.000 1.101 119 S CB 1.112 64.316 63.200 0.007 0.000 0.995 119 S HN 1.101 nan 8.310 nan 0.000 0.468 120 G N 1.437 110.403 108.800 0.277 0.000 3.387 120 G HA2 0.235 4.195 3.960 0.000 0.000 0.194 120 G HA3 0.235 4.195 3.960 0.000 0.000 0.194 120 G C 0.743 175.868 174.900 0.375 0.000 1.417 120 G CA -0.305 45.056 45.100 0.435 0.000 0.777 120 G HN 0.465 nan 8.290 nan 0.000 0.721 121 E N 0.465 120.961 120.200 0.493 0.000 2.065 121 E HA 0.001 4.351 4.350 0.000 0.000 0.201 121 E C 1.694 178.416 176.600 0.203 0.000 1.016 121 E CA 1.836 58.406 56.400 0.283 0.000 0.818 121 E CB -0.742 29.093 29.700 0.225 0.000 0.749 121 E HN 0.774 nan 8.360 nan 0.000 0.453 122 K N 0.847 121.375 120.400 0.213 0.000 2.297 122 K HA 0.575 4.895 4.320 0.000 0.000 0.286 122 K C 0.030 176.609 176.600 -0.034 0.000 1.053 122 K CA 0.241 56.560 56.287 0.054 0.000 0.940 122 K CB -0.127 32.392 32.500 0.032 0.000 1.019 122 K HN 0.413 nan 8.250 nan 0.000 0.475 123 K N 0.783 121.178 120.400 -0.008 0.000 2.322 123 K HA 0.499 4.819 4.320 0.000 0.000 0.283 123 K C 1.012 177.588 176.600 -0.039 0.000 1.042 123 K CA 0.779 57.055 56.287 -0.018 0.000 0.958 123 K CB -1.104 31.397 32.500 0.002 0.000 0.984 123 K HN 2.082 nan 8.250 nan 0.000 0.473 124 D N -1.395 118.977 120.400 -0.047 0.000 3.059 124 D HA 0.029 4.669 4.640 0.000 0.000 0.220 124 D C 0.242 176.494 176.300 -0.080 0.000 1.169 124 D CA 2.234 56.203 54.000 -0.050 0.000 0.902 124 D CB -2.200 38.581 40.800 -0.031 0.000 1.116 124 D HN 1.731 nan 8.370 nan 0.000 0.417 125 E N -0.961 119.155 120.200 -0.141 0.000 2.195 125 E HA 0.751 5.101 4.350 0.000 0.000 0.271 125 E C -0.246 176.143 176.600 -0.352 0.000 0.923 125 E CA 0.013 56.282 56.400 -0.217 0.000 0.790 125 E CB 2.361 31.916 29.700 -0.242 0.000 1.155 125 E HN 1.180 nan 8.360 nan 0.000 0.402 126 V N 3.202 122.959 119.914 -0.262 0.000 2.384 126 V HA 0.442 4.562 4.120 0.000 0.000 0.287 126 V C -1.303 174.764 176.094 -0.046 0.000 1.020 126 V CA -0.753 61.453 62.300 -0.157 0.000 0.850 126 V CB 0.473 32.287 31.823 -0.015 0.000 0.987 126 V HN 0.763 nan 8.190 nan 0.000 0.436 127 Y N 4.810 125.205 120.300 0.159 0.000 2.342 127 Y HA 0.580 5.130 4.550 0.000 0.000 0.334 127 Y C 0.000 175.976 175.900 0.126 0.000 1.067 127 Y CA -1.430 56.743 58.100 0.122 0.000 1.128 127 Y CB 1.594 40.104 38.460 0.083 0.000 1.200 127 Y HN 0.533 nan 8.280 nan 0.000 0.464 128 L N 5.261 126.593 121.223 0.182 0.000 2.275 128 L HA 0.472 4.812 4.340 0.000 0.000 0.288 128 L C -0.668 176.037 176.870 -0.275 0.000 1.046 128 L CA -0.206 54.508 54.840 -0.209 0.000 0.805 128 L CB 0.343 42.284 42.059 -0.198 0.000 1.193 128 L HN 0.587 nan 8.230 nan 0.000 0.426 129 N N 6.282 124.655 118.700 -0.544 0.000 2.405 129 N HA 0.442 5.183 4.740 0.000 0.000 0.299 129 N C -1.305 173.881 175.510 -0.541 0.000 1.075 129 N CA -0.646 52.011 53.050 -0.654 0.000 0.884 129 N CB 2.049 39.818 38.487 -1.195 0.000 1.194 129 N HN 0.535 nan 8.380 nan 0.000 0.491 130 L N 2.430 123.474 121.223 -0.298 0.000 2.366 130 L HA 0.328 4.668 4.340 0.000 0.000 0.266 130 L C -0.372 176.456 176.870 -0.070 0.000 1.010 130 L CA -0.814 53.945 54.840 -0.135 0.000 0.879 130 L CB 1.561 43.567 42.059 -0.088 0.000 1.228 130 L HN 0.214 nan 8.230 nan 0.000 0.439 131 V N 5.212 125.128 119.914 0.003 0.000 2.439 131 V HA 0.223 4.343 4.120 0.000 0.000 0.271 131 V C 0.319 176.447 176.094 0.057 0.000 1.040 131 V CA 0.317 62.661 62.300 0.072 0.000 1.002 131 V CB 1.008 32.977 31.823 0.244 0.000 1.000 131 V HN 0.503 nan 8.190 nan 0.000 0.477 132 L N 3.624 124.868 121.223 0.036 0.000 2.333 132 L HA 0.579 4.919 4.340 0.000 0.000 0.263 132 L C -0.176 176.716 176.870 0.037 0.000 1.014 132 L CA -1.070 53.781 54.840 0.018 0.000 0.820 132 L CB 2.022 44.089 42.059 0.013 0.000 1.352 132 L HN 0.416 nan 8.230 nan 0.000 0.421 133 D N 0.721 121.130 120.400 0.016 0.000 2.488 133 D HA -0.020 4.620 4.640 0.000 0.000 0.238 133 D C -0.852 175.483 176.300 0.059 0.000 1.138 133 D CA 0.592 54.610 54.000 0.031 0.000 0.873 133 D CB 0.594 41.389 40.800 -0.008 0.000 1.183 133 D HN 0.245 nan 8.370 nan 0.000 0.458 134 Y N 1.644 121.934 120.300 -0.016 0.000 2.323 134 Y HA 0.426 4.976 4.550 0.000 0.000 0.331 134 Y C -0.928 174.957 175.900 -0.026 0.000 1.092 134 Y CA -0.520 57.569 58.100 -0.019 0.000 1.150 134 Y CB 0.971 39.426 38.460 -0.008 0.000 1.200 134 Y HN 0.083 nan 8.280 nan 0.000 0.472 135 V N 8.631 127.997 119.914 -0.914 0.000 2.638 135 V HA 0.288 4.408 4.120 0.000 0.000 0.306 135 V C -1.929 173.632 176.094 -0.888 0.000 1.052 135 V CA -1.661 60.266 62.300 -0.623 0.000 0.885 135 V CB 1.998 33.613 31.823 -0.347 0.000 0.999 135 V HN 0.766 nan 8.190 nan 0.000 0.424 136 P HA 0.041 nan 4.420 nan 0.000 0.221 136 P C 0.226 177.458 177.300 -0.114 0.000 1.150 136 P CA 1.073 64.114 63.100 -0.099 0.000 0.800 136 P CB 0.574 32.312 31.700 0.064 0.000 0.787 137 E N -1.433 118.668 120.200 -0.166 0.000 2.410 137 E HA 0.468 4.818 4.350 0.000 0.000 0.269 137 E C -0.424 176.078 176.600 -0.163 0.000 0.937 137 E CA -0.388 55.937 56.400 -0.125 0.000 0.793 137 E CB 2.188 31.823 29.700 -0.108 0.000 1.314 137 E HN -0.085 nan 8.360 nan 0.000 0.447 138 T N -2.964 111.520 114.554 -0.117 0.000 2.906 138 T HA 0.335 4.685 4.350 0.000 0.000 0.295 138 T C 0.972 175.604 174.700 -0.113 0.000 1.061 138 T CA -0.632 61.391 62.100 -0.128 0.000 1.000 138 T CB 1.149 69.969 68.868 -0.080 0.000 1.103 138 T HN 0.036 nan 8.240 nan 0.000 0.486 139 V N 1.907 121.726 119.914 -0.159 0.000 2.490 139 V HA -0.082 4.039 4.120 0.000 0.000 0.250 139 V C 2.006 178.081 176.094 -0.031 0.000 1.061 139 V CA 2.064 64.275 62.300 -0.148 0.000 1.064 139 V CB -1.372 30.348 31.823 -0.171 0.000 0.670 139 V HN 0.906 nan 8.190 nan 0.000 0.461 140 Y N 1.303 121.548 120.300 -0.092 0.000 2.049 140 Y HA -0.264 4.287 4.550 0.000 0.000 0.277 140 Y C 2.807 178.710 175.900 0.006 0.000 1.143 140 Y CA 1.889 59.970 58.100 -0.032 0.000 1.115 140 Y CB -0.355 38.080 38.460 -0.041 0.000 0.975 140 Y HN 0.002 nan 8.280 nan 0.000 0.487 141 R N -0.019 120.506 120.500 0.042 0.000 2.134 141 R HA -0.222 4.118 4.340 0.000 0.000 0.248 141 R C 2.248 178.524 176.300 -0.039 0.000 1.143 141 R CA 1.831 57.924 56.100 -0.012 0.000 0.957 141 R CB -1.301 29.041 30.300 0.070 0.000 0.867 141 R HN 0.402 nan 8.270 nan 0.000 0.441 142 V N 0.709 120.605 119.914 -0.030 0.000 2.229 142 V HA -0.206 3.914 4.120 0.000 0.000 0.243 142 V C 2.509 178.657 176.094 0.089 0.000 1.042 142 V CA 1.819 64.128 62.300 0.016 0.000 1.000 142 V CB -0.914 30.887 31.823 -0.038 0.000 0.637 142 V HN 0.414 nan 8.190 nan 0.000 0.446 143 A N -0.654 122.163 122.820 -0.005 0.000 2.054 143 A HA -0.321 3.999 4.320 0.000 0.000 0.223 143 A C 2.371 179.975 177.584 0.034 0.000 1.169 143 A CA 2.311 54.352 52.037 0.007 0.000 0.655 143 A CB -0.612 18.371 19.000 -0.028 0.000 0.812 143 A HN 0.480 nan 8.150 nan 0.000 0.462 144 R N -1.889 118.567 120.500 -0.074 0.000 2.055 144 R HA -0.098 4.242 4.340 0.000 0.000 0.226 144 R C 2.284 178.617 176.300 0.056 0.000 1.135 144 R CA 1.110 57.148 56.100 -0.103 0.000 0.959 144 R CB -0.575 29.552 30.300 -0.288 0.000 0.854 144 R HN 0.803 nan 8.270 nan 0.000 0.431 145 H N 0.259 119.322 119.070 -0.012 0.000 2.267 145 H HA -0.248 4.308 4.556 0.000 0.000 0.291 145 H C 1.700 177.016 175.328 -0.020 0.000 1.094 145 H CA 2.377 58.416 56.048 -0.015 0.000 1.227 145 H CB -0.613 29.147 29.762 -0.004 0.000 1.351 145 H HN 0.191 nan 8.280 nan 0.000 0.483 146 Y N 0.652 121.129 120.300 0.294 0.000 2.128 146 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 146 Y C 3.480 179.427 175.900 0.077 0.000 1.154 146 Y CA 1.641 59.862 58.100 0.201 0.000 1.149 146 Y CB -0.822 37.703 38.460 0.108 0.000 0.976 146 Y HN 0.192 nan 8.280 nan 0.000 0.505 147 S N -0.307 115.507 115.700 0.190 0.000 2.363 147 S HA -0.223 4.247 4.470 0.000 0.000 0.218 147 S C 2.167 176.788 174.600 0.035 0.000 1.035 147 S CA 1.358 59.613 58.200 0.092 0.000 1.043 147 S CB -0.228 63.006 63.200 0.056 0.000 0.986 147 S HN 0.331 nan 8.310 nan 0.000 0.423 148 R N 0.814 121.313 120.500 -0.001 0.000 2.222 148 R HA -0.244 4.096 4.340 0.000 0.000 0.235 148 R C 2.382 178.643 176.300 -0.065 0.000 1.112 148 R CA 1.675 57.748 56.100 -0.045 0.000 0.897 148 R CB -1.235 29.012 30.300 -0.088 0.000 0.882 148 R HN 0.515 nan 8.270 nan 0.000 0.429 149 A N 0.904 123.648 122.820 -0.127 0.000 2.310 149 A HA -0.212 4.108 4.320 0.000 0.000 0.216 149 A C 1.153 178.710 177.584 -0.045 0.000 1.197 149 A CA 1.922 53.883 52.037 -0.127 0.000 0.690 149 A CB -0.406 18.465 19.000 -0.215 0.000 0.779 149 A HN 0.388 nan 8.150 nan 0.000 0.496 150 K N -2.513 117.885 120.400 -0.004 0.000 3.426 150 K HA -0.153 4.167 4.320 0.000 0.000 0.315 150 K C 0.372 177.002 176.600 0.050 0.000 1.293 150 K CA 1.891 58.192 56.287 0.023 0.000 0.955 150 K CB -1.843 30.663 32.500 0.009 0.000 1.238 150 K HN 0.867 nan 8.250 nan 0.000 0.441 151 Q N -0.628 119.212 119.800 0.066 0.000 2.249 151 Q HA 0.471 4.812 4.340 0.000 0.000 0.226 151 Q C 0.342 176.483 176.000 0.235 0.000 0.983 151 Q CA 0.118 55.995 55.803 0.123 0.000 0.930 151 Q CB 1.691 30.470 28.738 0.068 0.000 1.193 151 Q HN 0.283 nan 8.270 nan 0.000 0.508 152 T N 1.053 115.766 114.554 0.264 0.000 2.841 152 T HA 0.329 4.679 4.350 0.000 0.000 0.285 152 T C -0.807 174.011 174.700 0.195 0.000 0.991 152 T CA -0.659 61.577 62.100 0.227 0.000 0.966 152 T CB 0.556 69.496 68.868 0.119 0.000 0.962 152 T HN 0.396 nan 8.240 nan 0.000 0.438 153 L N 7.872 129.065 121.223 -0.050 0.000 2.628 153 L HA 0.254 4.594 4.340 0.000 0.000 0.274 153 L C -2.128 174.690 176.870 -0.086 0.000 1.209 153 L CA -0.544 54.050 54.840 -0.410 0.000 0.930 153 L CB 0.001 41.750 42.059 -0.516 0.000 1.183 153 L HN 0.432 nan 8.230 nan 0.000 0.492 154 P HA -0.065 nan 4.420 nan 0.000 0.261 154 P C 1.000 178.261 177.300 -0.065 0.000 1.183 154 P CA 0.012 63.129 63.100 0.028 0.000 0.761 154 P CB 0.583 32.326 31.700 0.071 0.000 0.785 155 V N 4.416 124.291 119.914 -0.065 0.000 2.527 155 V HA -0.263 3.857 4.120 0.000 0.000 0.255 155 V C 2.098 178.082 176.094 -0.185 0.000 1.081 155 V CA 1.568 63.829 62.300 -0.065 0.000 1.092 155 V CB -0.929 30.890 31.823 -0.008 0.000 0.673 155 V HN 0.576 nan 8.190 nan 0.000 0.470 156 I N -0.587 119.811 120.570 -0.287 0.000 2.194 156 I HA -0.245 3.925 4.170 0.000 0.000 0.246 156 I C 2.111 177.941 176.117 -0.478 0.000 1.093 156 I CA 1.840 62.890 61.300 -0.416 0.000 1.355 156 I CB -0.489 37.197 38.000 -0.524 0.000 1.046 156 I HN 0.347 nan 8.210 nan 0.000 0.413 157 Y N -0.459 119.630 120.300 -0.351 0.000 2.206 157 Y HA -0.079 4.472 4.550 0.000 0.000 0.292 157 Y C 2.589 178.069 175.900 -0.700 0.000 1.123 157 Y CA 1.432 59.121 58.100 -0.685 0.000 1.142 157 Y CB -1.268 36.765 38.460 -0.712 0.000 1.006 157 Y HN -0.057 nan 8.280 nan 0.000 0.518 158 V N 0.598 120.396 119.914 -0.192 0.000 2.317 158 V HA -0.381 3.739 4.120 0.000 0.000 0.251 158 V C 2.188 178.312 176.094 0.050 0.000 1.065 158 V CA 2.137 64.427 62.300 -0.016 0.000 1.049 158 V CB -0.641 31.235 31.823 0.088 0.000 0.651 158 V HN 0.392 nan 8.190 nan 0.000 0.450 159 K N -0.455 119.876 120.400 -0.115 0.000 2.001 159 K HA -0.067 4.253 4.320 0.000 0.000 0.208 159 K C 2.193 178.874 176.600 0.136 0.000 1.048 159 K CA 1.314 57.504 56.287 -0.163 0.000 0.932 159 K CB -0.327 31.899 32.500 -0.456 0.000 0.715 159 K HN 0.344 nan 8.250 nan 0.000 0.437 160 L N 0.205 121.400 121.223 -0.048 0.000 2.012 160 L HA -0.241 4.099 4.340 0.000 0.000 0.210 160 L C 2.588 179.607 176.870 0.249 0.000 1.073 160 L CA 1.394 56.254 54.840 0.033 0.000 0.748 160 L CB -0.568 41.462 42.059 -0.047 0.000 0.891 160 L HN 0.202 nan 8.230 nan 0.000 0.431 161 Y N -1.042 119.323 120.300 0.109 0.000 2.114 161 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 161 Y C 2.677 178.606 175.900 0.048 0.000 1.143 161 Y CA 0.747 58.877 58.100 0.050 0.000 1.135 161 Y CB -0.896 37.575 38.460 0.019 0.000 0.980 161 Y HN 0.114 nan 8.280 nan 0.000 0.499 162 M N -1.031 118.771 119.600 0.337 0.000 2.073 162 M HA -0.272 4.208 4.480 0.000 0.000 0.258 162 M C 2.203 178.650 176.300 0.245 0.000 1.070 162 M CA 1.516 56.991 55.300 0.293 0.000 1.103 162 M CB -1.833 31.146 32.600 0.631 0.000 1.321 162 M HN 0.373 nan 8.290 nan 0.000 0.405 163 Y N 1.217 121.556 120.300 0.066 0.000 2.030 163 Y HA -0.341 4.209 4.550 0.000 0.000 0.274 163 Y C 2.593 178.395 175.900 -0.163 0.000 1.153 163 Y CA 2.478 60.274 58.100 -0.507 0.000 1.115 163 Y CB -0.626 37.468 38.460 -0.610 0.000 0.969 163 Y HN 0.312 nan 8.280 nan 0.000 0.488 164 Q N -0.505 119.349 119.800 0.090 0.000 2.152 164 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 164 Q C 2.173 178.096 176.000 -0.127 0.000 0.985 164 Q CA 1.820 57.614 55.803 -0.015 0.000 0.863 164 Q CB -0.415 28.358 28.738 0.057 0.000 0.904 164 Q HN 0.579 nan 8.270 nan 0.000 0.422 165 L N -0.532 120.591 121.223 -0.167 0.000 1.994 165 L HA -0.161 4.179 4.340 0.000 0.000 0.208 165 L C 1.726 178.425 176.870 -0.284 0.000 1.071 165 L CA 1.810 56.475 54.840 -0.292 0.000 0.745 165 L CB -0.614 41.174 42.059 -0.451 0.000 0.892 165 L HN 0.118 nan 8.230 nan 0.000 0.431 166 F N 0.179 120.020 119.950 -0.182 0.000 2.216 166 F HA -0.131 4.397 4.527 0.000 0.000 0.300 166 F C 2.642 178.299 175.800 -0.238 0.000 1.085 166 F CA 1.262 59.142 58.000 -0.200 0.000 1.326 166 F CB -0.682 38.183 39.000 -0.224 0.000 1.027 166 F HN 0.090 nan 8.300 nan 0.000 0.497 167 R N 0.003 120.418 120.500 -0.142 0.000 2.070 167 R HA -0.160 4.181 4.340 0.000 0.000 0.233 167 R C 2.594 178.806 176.300 -0.145 0.000 1.137 167 R CA 1.814 57.852 56.100 -0.104 0.000 0.945 167 R CB -0.872 29.345 30.300 -0.138 0.000 0.845 167 R HN 0.372 nan 8.270 nan 0.000 0.430 168 S N 1.037 116.598 115.700 -0.231 0.000 2.387 168 S HA -0.151 4.319 4.470 0.000 0.000 0.230 168 S C 2.075 176.548 174.600 -0.212 0.000 1.035 168 S CA 1.106 59.109 58.200 -0.329 0.000 1.014 168 S CB -0.488 62.575 63.200 -0.228 0.000 0.836 168 S HN 0.231 nan 8.310 nan 0.000 0.466 169 L N 1.449 122.543 121.223 -0.214 0.000 1.988 169 L HA -0.009 4.331 4.340 0.000 0.000 0.207 169 L C 3.319 179.980 176.870 -0.347 0.000 1.071 169 L CA 1.146 55.757 54.840 -0.381 0.000 0.744 169 L CB -1.291 40.574 42.059 -0.322 0.000 0.893 169 L HN 0.472 nan 8.230 nan 0.000 0.433 170 A N -0.195 122.570 122.820 -0.093 0.000 1.909 170 A HA -0.357 3.963 4.320 0.000 0.000 0.221 170 A C 2.210 179.859 177.584 0.109 0.000 1.223 170 A CA 2.509 54.576 52.037 0.049 0.000 0.658 170 A CB -1.242 17.824 19.000 0.110 0.000 0.831 170 A HN 0.517 nan 8.150 nan 0.000 0.462 171 Y N 1.239 121.512 120.300 -0.045 0.000 2.049 171 Y HA -0.227 4.323 4.550 0.000 0.000 0.277 171 Y C 2.269 178.283 175.900 0.191 0.000 1.143 171 Y CA 2.063 60.188 58.100 0.041 0.000 1.115 171 Y CB -0.577 37.771 38.460 -0.187 0.000 0.975 171 Y HN 0.456 nan 8.280 nan 0.000 0.487 172 I N -2.133 118.436 120.570 -0.002 0.000 2.286 172 I HA -0.297 3.873 4.170 0.000 0.000 0.248 172 I C 1.951 178.201 176.117 0.222 0.000 1.115 172 I CA 2.143 63.456 61.300 0.022 0.000 1.392 172 I CB -0.987 37.066 38.000 0.088 0.000 1.065 172 I HN 0.278 nan 8.210 nan 0.000 0.418 173 H N 1.243 120.379 119.070 0.110 0.000 2.495 173 H HA -0.067 4.489 4.556 0.000 0.000 0.287 173 H C 2.630 177.995 175.328 0.062 0.000 1.033 173 H CA 0.918 57.024 56.048 0.097 0.000 1.307 173 H CB 0.121 29.937 29.762 0.091 0.000 1.401 173 H HN 0.583 nan 8.280 nan 0.000 0.555 174 S N 0.684 116.466 115.700 0.137 0.000 2.419 174 S HA -0.166 4.304 4.470 0.000 0.000 0.233 174 S C 1.406 175.905 174.600 -0.167 0.000 1.016 174 S CA 0.929 59.099 58.200 -0.051 0.000 0.974 174 S CB -0.587 62.519 63.200 -0.157 0.000 0.786 174 S HN 0.303 nan 8.310 nan 0.000 0.492 175 F N 2.186 122.089 119.950 -0.079 0.000 2.773 175 F HA 0.395 4.922 4.527 0.000 0.000 0.304 175 F C 1.980 177.767 175.800 -0.022 0.000 1.129 175 F CA 0.033 57.989 58.000 -0.073 0.000 1.378 175 F CB -0.441 38.482 39.000 -0.129 0.000 1.095 175 F HN 0.376 nan 8.300 nan 0.000 0.565 176 G N 0.995 109.890 108.800 0.158 0.000 2.200 176 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 176 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 176 G C 0.530 175.503 174.900 0.122 0.000 0.993 176 G CA 0.033 45.197 45.100 0.106 0.000 0.701 176 G HN 0.285 nan 8.290 nan 0.000 0.524 177 I N -0.246 120.433 120.570 0.182 0.000 2.779 177 I HA 0.363 4.534 4.170 0.000 0.000 0.285 177 I C 0.857 177.126 176.117 0.252 0.000 1.134 177 I CA -0.098 61.301 61.300 0.165 0.000 1.398 177 I CB 1.161 39.236 38.000 0.125 0.000 1.404 177 I HN 0.246 nan 8.210 nan 0.000 0.587 178 C N 5.856 125.287 119.300 0.218 0.000 2.481 178 C HA 0.293 4.753 4.460 0.000 0.000 0.324 178 C C 1.531 176.663 174.990 0.236 0.000 1.170 178 C CA -0.567 58.605 59.018 0.257 0.000 1.361 178 C CB 0.916 28.743 27.740 0.145 0.000 1.977 178 C HN 0.918 nan 8.230 nan 0.000 0.459 179 H N 3.231 122.393 119.070 0.153 0.000 2.326 179 H HA 0.047 4.603 4.556 0.000 0.000 0.301 179 H C 0.925 176.238 175.328 -0.025 0.000 1.081 179 H CA 2.041 58.089 56.048 0.001 0.000 1.334 179 H CB 0.075 29.761 29.762 -0.126 0.000 1.385 179 H HN 0.850 nan 8.280 nan 0.000 0.504 180 R N 0.244 120.785 120.500 0.069 0.000 3.774 180 R HA -0.162 4.178 4.340 0.000 0.000 0.320 180 R C -0.879 175.385 176.300 -0.060 0.000 1.175 180 R CA 0.896 56.986 56.100 -0.016 0.000 0.849 180 R CB -1.706 28.570 30.300 -0.039 0.000 1.365 180 R HN 0.430 nan 8.270 nan 0.000 0.502 181 D N -0.135 120.283 120.400 0.030 0.000 4.301 181 D HA 0.101 4.742 4.640 0.000 0.000 0.244 181 D C -0.665 175.729 176.300 0.157 0.000 1.450 181 D CA -0.249 53.757 54.000 0.010 0.000 0.805 181 D CB 0.203 40.895 40.800 -0.179 0.000 1.354 181 D HN 0.054 nan 8.370 nan 0.000 0.861 182 I N 2.419 123.066 120.570 0.129 0.000 2.371 182 I HA 0.347 4.517 4.170 0.000 0.000 0.290 182 I C 0.491 176.493 176.117 -0.192 0.000 1.028 182 I CA 0.194 61.460 61.300 -0.056 0.000 1.345 182 I CB 0.698 38.664 38.000 -0.058 0.000 1.407 182 I HN 0.251 nan 8.210 nan 0.000 0.501 183 K N 5.946 126.139 120.400 -0.345 0.000 2.639 183 K HA 0.397 4.717 4.320 0.000 0.000 0.279 183 K C -3.016 173.316 176.600 -0.447 0.000 0.976 183 K CA -1.070 54.822 56.287 -0.659 0.000 0.861 183 K CB 1.318 33.494 32.500 -0.540 0.000 1.436 183 K HN -0.059 nan 8.250 nan 0.000 0.400 184 P HA -0.167 nan 4.420 nan 0.000 0.216 184 P C 1.096 178.329 177.300 -0.113 0.000 1.150 184 P CA 1.138 64.138 63.100 -0.168 0.000 0.837 184 P CB 0.188 31.896 31.700 0.013 0.000 0.786 185 Q N -0.829 118.896 119.800 -0.126 0.000 2.197 185 Q HA -0.165 4.175 4.340 0.000 0.000 0.207 185 Q C 0.883 176.765 176.000 -0.196 0.000 0.984 185 Q CA 1.122 56.826 55.803 -0.165 0.000 0.869 185 Q CB -0.405 28.172 28.738 -0.268 0.000 0.906 185 Q HN 0.309 nan 8.270 nan 0.000 0.426 186 N N -0.027 118.543 118.700 -0.216 0.000 2.268 186 N HA 0.112 4.852 4.740 0.000 0.000 0.204 186 N C -0.687 174.670 175.510 -0.255 0.000 1.124 186 N CA 0.284 53.197 53.050 -0.229 0.000 0.838 186 N CB 0.425 38.800 38.487 -0.188 0.000 0.994 186 N HN 0.148 nan 8.380 nan 0.000 0.489 187 L N 1.485 122.563 121.223 -0.241 0.000 2.301 187 L HA 0.431 4.771 4.340 0.000 0.000 0.278 187 L C 0.128 176.851 176.870 -0.245 0.000 1.022 187 L CA -0.458 54.229 54.840 -0.255 0.000 0.854 187 L CB 1.166 43.069 42.059 -0.261 0.000 1.226 187 L HN -0.230 nan 8.230 nan 0.000 0.429 188 L N 3.960 125.040 121.223 -0.237 0.000 2.453 188 L HA 0.494 4.834 4.340 0.000 0.000 0.261 188 L C -0.191 176.517 176.870 -0.271 0.000 1.179 188 L CA -0.335 54.360 54.840 -0.242 0.000 0.813 188 L CB 0.792 42.709 42.059 -0.236 0.000 1.110 188 L HN 0.481 nan 8.230 nan 0.000 0.466 189 L N 0.786 121.848 121.223 -0.268 0.000 2.409 189 L HA 0.410 4.750 4.340 0.000 0.000 0.262 189 L C -0.938 175.820 176.870 -0.186 0.000 0.992 189 L CA -0.685 53.991 54.840 -0.274 0.000 0.817 189 L CB 2.455 44.292 42.059 -0.369 0.000 1.350 189 L HN 0.479 nan 8.230 nan 0.000 0.411 190 D N 2.614 122.935 120.400 -0.131 0.000 2.412 190 D HA 0.273 4.913 4.640 0.000 0.000 0.224 190 D C -1.944 174.329 176.300 -0.045 0.000 1.093 190 D CA -1.972 51.984 54.000 -0.074 0.000 0.850 190 D CB 2.137 42.911 40.800 -0.043 0.000 1.046 190 D HN 0.130 nan 8.370 nan 0.000 0.507 191 P HA -0.120 nan 4.420 nan 0.000 0.216 191 P C 0.826 178.130 177.300 0.008 0.000 1.153 191 P CA 0.903 63.982 63.100 -0.035 0.000 0.858 191 P CB 0.562 32.235 31.700 -0.045 0.000 0.789 192 D N -0.996 119.410 120.400 0.010 0.000 2.075 192 D HA -0.105 4.535 4.640 0.000 0.000 0.196 192 D C 1.975 178.298 176.300 0.037 0.000 0.985 192 D CA 2.267 56.283 54.000 0.026 0.000 0.834 192 D CB -1.029 39.782 40.800 0.020 0.000 0.987 192 D HN 0.226 nan 8.370 nan 0.000 0.452 193 T N -1.645 112.925 114.554 0.025 0.000 3.072 193 T HA 0.229 4.579 4.350 0.000 0.000 0.266 193 T C 1.307 176.033 174.700 0.043 0.000 1.127 193 T CA 1.374 63.488 62.100 0.024 0.000 1.107 193 T CB 0.068 68.939 68.868 0.004 0.000 0.910 193 T HN 0.283 nan 8.240 nan 0.000 0.513 194 A N -0.626 122.238 122.820 0.073 0.000 3.172 194 A HA -0.106 4.214 4.320 0.000 0.000 0.263 194 A C 0.459 178.129 177.584 0.143 0.000 1.215 194 A CA 0.662 52.796 52.037 0.161 0.000 1.065 194 A CB -2.546 16.562 19.000 0.180 0.000 1.148 194 A HN 0.658 nan 8.150 nan 0.000 0.904 195 V N 0.809 120.745 119.914 0.038 0.000 2.488 195 V HA 0.469 4.589 4.120 0.000 0.000 0.277 195 V C 0.617 176.667 176.094 -0.074 0.000 1.046 195 V CA 0.523 62.817 62.300 -0.009 0.000 0.986 195 V CB 1.462 33.262 31.823 -0.037 0.000 0.989 195 V HN 0.572 nan 8.190 nan 0.000 0.475 196 L N 6.377 127.551 121.223 -0.081 0.000 2.309 196 L HA 0.566 4.906 4.340 0.000 0.000 0.282 196 L C -0.233 176.560 176.870 -0.128 0.000 1.036 196 L CA -0.392 54.345 54.840 -0.171 0.000 0.806 196 L CB 0.988 42.938 42.059 -0.182 0.000 1.220 196 L HN 0.595 nan 8.230 nan 0.000 0.429 197 K N 5.385 125.694 120.400 -0.150 0.000 2.463 197 K HA 0.364 4.684 4.320 0.000 0.000 0.255 197 K C -1.198 175.318 176.600 -0.140 0.000 0.942 197 K CA -0.820 55.400 56.287 -0.113 0.000 0.814 197 K CB 2.327 34.770 32.500 -0.094 0.000 1.122 197 K HN 0.385 nan 8.250 nan 0.000 0.425 198 L N 3.995 125.138 121.223 -0.133 0.000 2.426 198 L HA 0.296 4.636 4.340 0.000 0.000 0.271 198 L C -0.350 176.459 176.870 -0.101 0.000 1.169 198 L CA 0.286 55.002 54.840 -0.207 0.000 0.836 198 L CB 0.366 42.263 42.059 -0.269 0.000 1.112 198 L HN 0.934 nan 8.230 nan 0.000 0.465 199 C N 2.541 121.716 119.300 -0.209 0.000 3.323 199 C HA 0.738 5.198 4.460 0.000 0.000 0.324 199 C C -0.727 174.186 174.990 -0.129 0.000 1.428 199 C CA -0.670 58.324 59.018 -0.039 0.000 1.368 199 C CB 1.271 28.978 27.740 -0.054 0.000 1.731 199 C HN 1.019 nan 8.230 nan 0.000 0.455 200 D N -0.155 120.258 120.400 0.023 0.000 4.669 200 D HA -0.131 4.509 4.640 0.000 0.000 0.240 200 D C -0.802 175.400 176.300 -0.164 0.000 1.111 200 D CA 0.581 54.557 54.000 -0.041 0.000 1.179 200 D CB -1.016 39.692 40.800 -0.153 0.000 0.750 200 D HN 0.647 nan 8.370 nan 0.000 0.360 201 F N 0.826 120.746 119.950 -0.051 0.000 2.735 201 F HA 0.374 4.901 4.527 0.000 0.000 0.308 201 F C 2.142 177.869 175.800 -0.122 0.000 1.112 201 F CA 0.088 58.017 58.000 -0.118 0.000 1.235 201 F CB 0.887 39.858 39.000 -0.048 0.000 1.027 201 F HN 0.394 nan 8.300 nan 0.000 0.528 202 G N -0.537 108.279 108.800 0.028 0.000 2.535 202 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 202 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 202 G C 1.475 176.363 174.900 -0.019 0.000 1.122 202 G CA 1.108 46.220 45.100 0.021 0.000 0.769 202 G HN 0.332 nan 8.290 nan 0.000 0.549 203 S N -0.251 115.388 115.700 -0.102 0.000 2.512 203 S HA 0.501 4.971 4.470 0.000 0.000 0.216 203 S C 1.223 175.759 174.600 -0.107 0.000 1.006 203 S CA 0.043 58.179 58.200 -0.107 0.000 0.915 203 S CB 0.588 63.694 63.200 -0.156 0.000 0.824 203 S HN 0.565 nan 8.310 nan 0.000 0.497 204 A N 2.457 125.211 122.820 -0.109 0.000 2.477 204 A HA 0.474 4.794 4.320 0.000 0.000 0.246 204 A C 0.262 177.872 177.584 0.043 0.000 1.078 204 A CA 0.280 52.319 52.037 0.004 0.000 0.770 204 A CB 0.212 19.350 19.000 0.230 0.000 1.011 204 A HN 0.251 nan 8.150 nan 0.000 0.494 205 K N 2.252 122.685 120.400 0.055 0.000 2.525 205 K HA 0.229 4.549 4.320 0.000 0.000 0.254 205 K C -0.957 175.673 176.600 0.049 0.000 0.934 205 K CA -0.493 55.817 56.287 0.038 0.000 0.802 205 K CB 1.530 34.044 32.500 0.023 0.000 1.295 205 K HN 0.877 nan 8.250 nan 0.000 0.433 206 Q N 4.664 124.484 119.800 0.033 0.000 2.286 206 Q HA 0.157 4.497 4.340 0.000 0.000 0.267 206 Q C -0.819 175.191 176.000 0.017 0.000 1.028 206 Q CA -0.099 55.726 55.803 0.037 0.000 0.901 206 Q CB 0.566 29.324 28.738 0.032 0.000 1.183 206 Q HN 0.494 nan 8.270 nan 0.000 0.392 207 L N 5.163 126.395 121.223 0.016 0.000 2.255 207 L HA 0.329 4.669 4.340 0.000 0.000 0.289 207 L C -0.426 176.427 176.870 -0.028 0.000 1.046 207 L CA -0.663 54.164 54.840 -0.023 0.000 0.816 207 L CB 1.129 43.171 42.059 -0.028 0.000 1.197 207 L HN 0.409 nan 8.230 nan 0.000 0.427 208 V N 2.795 122.686 119.914 -0.039 0.000 2.509 208 V HA 0.234 4.354 4.120 0.000 0.000 0.284 208 V C 0.736 176.801 176.094 -0.047 0.000 1.047 208 V CA -0.470 61.811 62.300 -0.032 0.000 0.952 208 V CB 1.714 33.521 31.823 -0.027 0.000 0.988 208 V HN 0.758 nan 8.190 nan 0.000 0.469 209 R N 2.866 123.345 120.500 -0.035 0.000 2.694 209 R HA 0.363 4.703 4.340 0.000 0.000 0.268 209 R C 1.559 177.836 176.300 -0.038 0.000 1.061 209 R CA 0.705 56.783 56.100 -0.037 0.000 1.133 209 R CB 0.109 30.395 30.300 -0.023 0.000 1.020 209 R HN 1.900 nan 8.270 nan 0.000 0.475 210 G N 1.242 110.017 108.800 -0.041 0.000 2.238 210 G HA2 -0.316 3.645 3.960 0.000 0.000 0.270 210 G HA3 -0.316 3.645 3.960 0.000 0.000 0.270 210 G C 0.091 174.966 174.900 -0.043 0.000 0.977 210 G CA 1.009 46.087 45.100 -0.035 0.000 0.639 210 G HN 0.712 nan 8.290 nan 0.000 0.544 211 E N 0.980 121.146 120.200 -0.056 0.000 2.277 211 E HA 0.495 4.845 4.350 0.000 0.000 0.274 211 E C -2.408 174.130 176.600 -0.103 0.000 1.022 211 E CA -1.777 54.584 56.400 -0.065 0.000 0.853 211 E CB 1.355 31.021 29.700 -0.056 0.000 1.086 211 E HN 0.206 nan 8.360 nan 0.000 0.397 212 P HA 0.273 nan 4.420 nan 0.000 0.293 212 P C -1.362 175.841 177.300 -0.161 0.000 1.291 212 P CA -0.751 62.271 63.100 -0.129 0.000 0.867 212 P CB 1.013 32.671 31.700 -0.069 0.000 1.074 213 N N 0.088 118.635 118.700 -0.255 0.000 2.262 213 N HA 0.345 5.086 4.740 0.000 0.000 0.295 213 N C -0.623 174.827 175.510 -0.101 0.000 1.161 213 N CA -0.943 51.981 53.050 -0.210 0.000 0.767 213 N CB 2.114 40.428 38.487 -0.288 0.000 1.499 213 N HN 0.200 nan 8.380 nan 0.000 0.476 214 V N -0.478 119.364 119.914 -0.119 0.000 2.673 214 V HA 0.047 4.167 4.120 0.000 0.000 0.303 214 V C 1.363 177.361 176.094 -0.160 0.000 1.046 214 V CA -0.019 62.113 62.300 -0.280 0.000 1.126 214 V CB 0.651 31.995 31.823 -0.797 0.000 0.934 214 V HN 0.878 nan 8.190 nan 0.000 0.487 215 S N 2.598 118.253 115.700 -0.075 0.000 2.631 215 S HA 0.081 4.551 4.470 0.000 0.000 0.217 215 S C 0.616 175.204 174.600 -0.019 0.000 0.958 215 S CA 0.368 58.591 58.200 0.039 0.000 0.920 215 S CB -0.751 62.512 63.200 0.104 0.000 0.776 215 S HN 1.262 nan 8.310 nan 0.000 0.517 216 Y N 0.821 121.137 120.300 0.026 0.000 2.781 216 Y HA 0.723 5.273 4.550 0.000 0.000 0.326 216 Y C -0.380 175.512 175.900 -0.013 0.000 1.019 216 Y CA -2.707 55.392 58.100 -0.002 0.000 1.372 216 Y CB -1.127 37.339 38.460 0.010 0.000 1.260 216 Y HN 0.176 nan 8.280 nan 0.000 0.546 217 I N -2.362 118.183 120.570 -0.042 0.000 2.947 217 I HA 0.784 4.954 4.170 0.000 0.000 0.314 217 I C 0.213 176.312 176.117 -0.031 0.000 1.028 217 I CA -1.895 59.385 61.300 -0.034 0.000 1.077 217 I CB 1.036 38.979 38.000 -0.096 0.000 1.274 217 I HN 0.207 nan 8.210 nan 0.000 0.485 218 C N 1.341 120.636 119.300 -0.009 0.000 0.168 218 C HA -0.051 4.409 4.460 0.000 0.000 0.017 218 C C 0.433 175.460 174.990 0.061 0.000 0.171 218 C CA -0.526 58.507 59.018 0.024 0.000 0.499 218 C CB -1.951 25.794 27.740 0.009 0.000 3.212 218 C HN 1.044 nan 8.230 nan 0.000 1.118 219 S N 3.890 119.652 115.700 0.102 0.000 2.576 219 S HA 0.298 4.768 4.470 0.000 0.000 0.276 219 S C 1.433 176.117 174.600 0.141 0.000 1.339 219 S CA -0.077 58.188 58.200 0.110 0.000 1.039 219 S CB 1.007 64.277 63.200 0.117 0.000 0.902 219 S HN 0.896 nan 8.310 nan 0.000 0.516 220 R N 1.764 122.278 120.500 0.023 0.000 2.261 220 R HA -0.301 4.039 4.340 0.000 0.000 0.241 220 R C 0.969 177.350 176.300 0.136 0.000 1.113 220 R CA 2.311 58.411 56.100 0.000 0.000 0.908 220 R CB -1.173 29.002 30.300 -0.208 0.000 0.938 220 R HN 0.643 nan 8.270 nan 0.000 0.427 221 Y N -0.111 120.167 120.300 -0.038 0.000 2.373 221 Y HA -0.043 4.507 4.550 0.000 0.000 0.293 221 Y C 1.697 177.396 175.900 -0.335 0.000 1.129 221 Y CA 0.234 58.159 58.100 -0.292 0.000 1.226 221 Y CB -0.605 37.476 38.460 -0.632 0.000 1.000 221 Y HN 0.207 nan 8.280 nan 0.000 0.549 222 Y N 0.044 120.535 120.300 0.318 0.000 2.493 222 Y HA 0.232 4.783 4.550 0.000 0.000 0.275 222 Y C 0.427 176.523 175.900 0.327 0.000 1.183 222 Y CA -0.748 57.540 58.100 0.313 0.000 1.258 222 Y CB -0.228 38.353 38.460 0.201 0.000 1.108 222 Y HN -0.191 nan 8.280 nan 0.000 0.521 223 R N 1.268 121.940 120.500 0.286 0.000 2.389 223 R HA 0.521 4.861 4.340 0.000 0.000 0.295 223 R C 0.260 176.427 176.300 -0.222 0.000 1.075 223 R CA -0.302 55.833 56.100 0.058 0.000 1.005 223 R CB 0.670 30.944 30.300 -0.044 0.000 0.987 223 R HN 0.149 nan 8.270 nan 0.000 0.452 224 A N 5.226 127.767 122.820 -0.465 0.000 2.462 224 A HA 0.178 4.498 4.320 0.000 0.000 0.243 224 A C -1.457 175.589 177.584 -0.896 0.000 1.076 224 A CA -1.302 50.065 52.037 -1.116 0.000 0.773 224 A CB 0.128 18.788 19.000 -0.567 0.000 1.010 224 A HN 0.519 nan 8.150 nan 0.000 0.493 225 P HA -0.260 nan 4.420 nan 0.000 0.215 225 P C 1.389 178.206 177.300 -0.805 0.000 1.163 225 P CA 1.814 64.377 63.100 -0.895 0.000 0.894 225 P CB 0.004 31.271 31.700 -0.722 0.000 0.791 226 E N 0.036 119.950 120.200 -0.476 0.000 2.273 226 E HA -0.194 4.157 4.350 0.000 0.000 0.198 226 E C 1.908 178.379 176.600 -0.215 0.000 1.002 226 E CA 1.208 57.482 56.400 -0.209 0.000 0.828 226 E CB -1.311 28.361 29.700 -0.046 0.000 0.747 226 E HN 0.311 nan 8.360 nan 0.000 0.491 227 L N 0.159 121.182 121.223 -0.334 0.000 2.095 227 L HA 0.006 4.346 4.340 0.000 0.000 0.204 227 L C 2.719 179.449 176.870 -0.232 0.000 1.080 227 L CA 0.659 55.334 54.840 -0.275 0.000 0.759 227 L CB -0.234 41.632 42.059 -0.322 0.000 0.914 227 L HN 0.059 nan 8.230 nan 0.000 0.439 228 I N -0.792 119.561 120.570 -0.361 0.000 2.454 228 I HA -0.272 3.898 4.170 0.000 0.000 0.254 228 I C 1.434 177.400 176.117 -0.252 0.000 1.156 228 I CA 1.070 62.175 61.300 -0.324 0.000 1.433 228 I CB -0.044 37.675 38.000 -0.469 0.000 1.082 228 I HN 0.126 nan 8.210 nan 0.000 0.432 229 F N 0.940 120.700 119.950 -0.317 0.000 2.731 229 F HA 0.268 4.795 4.527 0.000 0.000 0.304 229 F C 1.948 177.495 175.800 -0.422 0.000 1.133 229 F CA -0.095 57.539 58.000 -0.610 0.000 1.380 229 F CB -1.214 37.355 39.000 -0.718 0.000 1.079 229 F HN 0.144 nan 8.300 nan 0.000 0.550 230 G N 0.561 109.344 108.800 -0.028 0.000 2.225 230 G HA2 -0.265 3.695 3.960 0.000 0.000 0.272 230 G HA3 -0.265 3.695 3.960 0.000 0.000 0.272 230 G C 0.781 175.730 174.900 0.082 0.000 0.996 230 G CA 0.212 45.339 45.100 0.044 0.000 0.710 230 G HN 0.718 nan 8.290 nan 0.000 0.522 231 A N -0.404 122.463 122.820 0.078 0.000 2.555 231 A HA 0.524 4.844 4.320 0.000 0.000 0.233 231 A C 1.532 179.228 177.584 0.187 0.000 1.060 231 A CA 1.738 53.847 52.037 0.121 0.000 0.759 231 A CB 0.217 19.293 19.000 0.126 0.000 0.995 231 A HN 1.699 nan 8.150 nan 0.000 0.506 232 T N -2.022 112.591 114.554 0.099 0.000 3.091 232 T HA 0.156 4.506 4.350 0.000 0.000 0.277 232 T C 0.208 174.781 174.700 -0.213 0.000 0.996 232 T CA 0.513 62.605 62.100 -0.013 0.000 0.897 232 T CB -0.014 68.839 68.868 -0.026 0.000 1.109 232 T HN 0.702 nan 8.240 nan 0.000 0.534 233 D N 1.114 121.459 120.400 -0.093 0.000 2.491 233 D HA 0.077 4.717 4.640 0.000 0.000 0.228 233 D C 0.357 176.604 176.300 -0.088 0.000 1.183 233 D CA -0.695 53.240 54.000 -0.108 0.000 0.827 233 D CB -0.782 40.006 40.800 -0.020 0.000 0.989 233 D HN 0.638 nan 8.370 nan 0.000 0.494 234 Y N 0.465 120.753 120.300 -0.019 0.000 2.289 234 Y HA 0.592 5.142 4.550 0.000 0.000 0.332 234 Y C 0.515 176.399 175.900 -0.027 0.000 1.324 234 Y CA -0.997 57.089 58.100 -0.023 0.000 1.478 234 Y CB 0.332 38.770 38.460 -0.036 0.000 1.378 234 Y HN -0.055 nan 8.280 nan 0.000 0.558 235 T N -3.009 111.695 114.554 0.249 0.000 2.883 235 T HA 0.310 4.660 4.350 0.000 0.000 0.301 235 T C 0.501 175.251 174.700 0.083 0.000 1.158 235 T CA -0.385 61.776 62.100 0.102 0.000 1.007 235 T CB 1.211 70.101 68.868 0.037 0.000 1.186 235 T HN 0.719 nan 8.240 nan 0.000 0.499 236 S N 1.561 117.226 115.700 -0.058 0.000 2.511 236 S HA -0.293 4.177 4.470 0.000 0.000 0.279 236 S C 2.245 176.763 174.600 -0.136 0.000 1.169 236 S CA 2.397 60.419 58.200 -0.296 0.000 1.101 236 S CB -1.247 61.483 63.200 -0.783 0.000 0.979 236 S HN 1.091 nan 8.310 nan 0.000 0.460 237 S N 2.808 118.503 115.700 -0.008 0.000 2.407 237 S HA -0.221 4.249 4.470 0.000 0.000 0.235 237 S C 1.836 176.533 174.600 0.162 0.000 1.036 237 S CA 1.505 59.769 58.200 0.108 0.000 1.013 237 S CB -1.307 61.965 63.200 0.119 0.000 0.820 237 S HN 0.850 nan 8.310 nan 0.000 0.476 238 I N 0.270 120.903 120.570 0.106 0.000 2.462 238 I HA -0.264 3.906 4.170 0.000 0.000 0.259 238 I C 1.479 177.705 176.117 0.182 0.000 1.156 238 I CA 2.133 63.478 61.300 0.074 0.000 1.417 238 I CB -0.529 37.409 38.000 -0.103 0.000 1.088 238 I HN 0.016 nan 8.210 nan 0.000 0.442 239 D N 1.005 121.534 120.400 0.214 0.000 2.201 239 D HA -0.003 4.637 4.640 0.000 0.000 0.209 239 D C 2.449 178.913 176.300 0.273 0.000 0.961 239 D CA 1.046 55.200 54.000 0.256 0.000 0.861 239 D CB -0.130 40.898 40.800 0.379 0.000 0.997 239 D HN 0.260 nan 8.370 nan 0.000 0.486 240 V N 1.052 121.157 119.914 0.320 0.000 2.469 240 V HA -0.195 3.926 4.120 0.000 0.000 0.251 240 V C 2.044 178.316 176.094 0.297 0.000 1.064 240 V CA 1.196 63.690 62.300 0.324 0.000 1.066 240 V CB -0.324 31.676 31.823 0.296 0.000 0.667 240 V HN 0.418 nan 8.190 nan 0.000 0.461 241 W N 1.039 122.425 121.300 0.144 0.000 2.378 241 W HA -0.161 4.499 4.660 0.000 0.000 0.313 241 W C 2.483 179.100 176.519 0.163 0.000 1.197 241 W CA 1.817 59.245 57.345 0.139 0.000 1.304 241 W CB -0.533 28.987 29.460 0.100 0.000 1.148 241 W HN 0.345 nan 8.180 nan 0.000 0.494 242 S N 1.123 117.099 115.700 0.460 0.000 2.440 242 S HA -0.155 4.315 4.470 0.000 0.000 0.240 242 S C 1.943 176.641 174.600 0.163 0.000 1.014 242 S CA 1.458 59.868 58.200 0.352 0.000 0.980 242 S CB -0.574 62.785 63.200 0.265 0.000 0.775 242 S HN 0.376 nan 8.310 nan 0.000 0.499 243 A N 1.363 124.240 122.820 0.095 0.000 1.943 243 A HA 0.340 4.660 4.320 0.000 0.000 0.213 243 A C 2.298 179.874 177.584 -0.015 0.000 1.181 243 A CA 1.035 53.049 52.037 -0.038 0.000 0.653 243 A CB -1.107 17.826 19.000 -0.112 0.000 0.833 243 A HN 0.497 nan 8.150 nan 0.000 0.451 244 G N -0.896 107.907 108.800 0.005 0.000 2.443 244 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 244 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 244 G C 1.465 176.281 174.900 -0.140 0.000 1.131 244 G CA 1.287 46.337 45.100 -0.082 0.000 0.775 244 G HN 0.493 nan 8.290 nan 0.000 0.547 245 C N 0.041 119.277 119.300 -0.106 0.000 2.453 245 C HA -0.011 4.449 4.460 0.000 0.000 0.277 245 C C 3.054 178.119 174.990 0.125 0.000 1.262 245 C CA 0.824 59.835 59.018 -0.012 0.000 1.718 245 C CB -0.815 27.051 27.740 0.210 0.000 2.031 245 C HN 0.321 nan 8.230 nan 0.000 0.480 246 V N 1.083 121.089 119.914 0.153 0.000 2.392 246 V HA -0.205 3.915 4.120 0.000 0.000 0.249 246 V C 2.327 178.451 176.094 0.050 0.000 1.059 246 V CA 1.793 64.153 62.300 0.100 0.000 1.051 246 V CB -0.959 30.842 31.823 -0.036 0.000 0.658 246 V HN 0.482 nan 8.190 nan 0.000 0.455 247 L N 1.377 122.606 121.223 0.010 0.000 1.955 247 L HA -0.126 4.214 4.340 0.000 0.000 0.213 247 L C 2.579 179.441 176.870 -0.014 0.000 1.072 247 L CA 2.500 57.340 54.840 -0.001 0.000 0.755 247 L CB -1.348 40.694 42.059 -0.028 0.000 0.888 247 L HN 0.220 nan 8.230 nan 0.000 0.432 248 A N -0.776 122.034 122.820 -0.017 0.000 1.915 248 A HA -0.377 3.943 4.320 0.000 0.000 0.220 248 A C 2.336 179.969 177.584 0.083 0.000 1.198 248 A CA 2.398 54.481 52.037 0.078 0.000 0.647 248 A CB -1.029 17.958 19.000 -0.022 0.000 0.825 248 A HN 0.690 nan 8.150 nan 0.000 0.456 249 E N -0.321 119.908 120.200 0.047 0.000 2.051 249 E HA -0.163 4.187 4.350 0.000 0.000 0.192 249 E C 1.932 178.573 176.600 0.067 0.000 0.991 249 E CA 1.250 57.689 56.400 0.065 0.000 0.799 249 E CB -0.248 29.531 29.700 0.133 0.000 0.748 249 E HN 0.648 nan 8.360 nan 0.000 0.449 250 L N 0.458 121.716 121.223 0.058 0.000 2.191 250 L HA -0.191 4.149 4.340 0.000 0.000 0.212 250 L C 2.330 179.216 176.870 0.026 0.000 1.103 250 L CA 0.640 55.503 54.840 0.039 0.000 0.769 250 L CB -0.380 41.706 42.059 0.046 0.000 0.908 250 L HN 0.245 nan 8.230 nan 0.000 0.438 251 L N -0.862 120.377 121.223 0.027 0.000 2.022 251 L HA -0.140 4.200 4.340 0.000 0.000 0.204 251 L C 2.398 179.338 176.870 0.117 0.000 1.076 251 L CA 0.878 55.732 54.840 0.024 0.000 0.749 251 L CB -0.653 41.340 42.059 -0.109 0.000 0.903 251 L HN 0.095 nan 8.230 nan 0.000 0.439 252 L N 0.212 121.551 121.223 0.193 0.000 2.129 252 L HA -0.164 4.176 4.340 0.000 0.000 0.212 252 L C 1.544 178.460 176.870 0.077 0.000 1.087 252 L CA 1.184 56.108 54.840 0.140 0.000 0.757 252 L CB -0.958 41.138 42.059 0.062 0.000 0.896 252 L HN 0.712 nan 8.230 nan 0.000 0.434 253 G N 0.035 108.876 108.800 0.069 0.000 2.143 253 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 253 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 253 G C 0.073 175.002 174.900 0.047 0.000 0.991 253 G CA 0.546 45.683 45.100 0.063 0.000 0.689 253 G HN 0.574 nan 8.290 nan 0.000 0.522 254 Q N -2.357 117.463 119.800 0.033 0.000 2.829 254 Q HA 0.535 4.876 4.340 0.000 0.000 0.296 254 Q C -3.429 172.558 176.000 -0.021 0.000 0.893 254 Q CA -1.824 53.991 55.803 0.019 0.000 0.772 254 Q CB 0.616 29.353 28.738 -0.002 0.000 1.489 254 Q HN 0.092 nan 8.270 nan 0.000 0.420 255 P HA 0.079 nan 4.420 nan 0.000 0.269 255 P C 0.089 177.227 177.300 -0.271 0.000 1.209 255 P CA -0.216 62.780 63.100 -0.173 0.000 0.776 255 P CB 0.560 32.038 31.700 -0.369 0.000 0.876 256 I N 1.417 121.770 120.570 -0.361 0.000 2.852 256 I HA 0.046 4.216 4.170 0.000 0.000 0.264 256 I C -0.112 175.698 176.117 -0.512 0.000 1.179 256 I CA 1.064 62.056 61.300 -0.512 0.000 1.480 256 I CB 0.066 37.624 38.000 -0.737 0.000 1.111 256 I HN 0.167 nan 8.210 nan 0.000 0.441 257 F N 2.127 121.953 119.950 -0.208 0.000 2.593 257 F HA 0.444 4.971 4.527 0.000 0.000 0.336 257 F C -2.441 173.191 175.800 -0.280 0.000 1.491 257 F CA -3.251 54.656 58.000 -0.155 0.000 1.114 257 F CB -0.180 38.813 39.000 -0.012 0.000 1.468 257 F HN -0.085 nan 8.300 nan 0.000 0.579 258 P HA 0.601 nan 4.420 nan 0.000 0.274 258 P C 0.066 177.295 177.300 -0.118 0.000 1.246 258 P CA -0.253 62.495 63.100 -0.587 0.000 0.795 258 P CB 1.521 32.928 31.700 -0.487 0.000 1.006 259 G N 0.291 109.137 108.800 0.077 0.000 2.308 259 G HA2 0.084 4.044 3.960 0.000 0.000 0.288 259 G HA3 0.084 4.044 3.960 0.000 0.000 0.288 259 G C -0.560 174.456 174.900 0.195 0.000 1.722 259 G CA -0.499 44.675 45.100 0.124 0.000 0.924 259 G HN 0.304 nan 8.290 nan 0.000 0.732 260 D N -0.174 120.304 120.400 0.130 0.000 2.349 260 D HA 0.170 4.810 4.640 0.000 0.000 0.215 260 D C 1.484 177.827 176.300 0.070 0.000 1.016 260 D CA 1.397 55.460 54.000 0.105 0.000 0.870 260 D CB 0.739 41.586 40.800 0.079 0.000 0.917 260 D HN 0.701 nan 8.370 nan 0.000 0.524 261 S N -2.139 113.600 115.700 0.065 0.000 2.595 261 S HA 0.533 5.003 4.470 0.000 0.000 0.281 261 S C 1.265 175.890 174.600 0.042 0.000 1.117 261 S CA -0.328 57.899 58.200 0.045 0.000 0.873 261 S CB 1.780 65.001 63.200 0.035 0.000 1.108 261 S HN -0.059 nan 8.310 nan 0.000 0.477 262 G N 0.804 109.620 108.800 0.028 0.000 2.450 262 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 262 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 262 G C 1.132 176.043 174.900 0.018 0.000 1.130 262 G CA 1.225 46.331 45.100 0.011 0.000 0.760 262 G HN 0.793 nan 8.290 nan 0.000 0.557 263 V N 1.536 121.469 119.914 0.033 0.000 2.270 263 V HA -0.143 3.977 4.120 0.000 0.000 0.245 263 V C 2.495 178.612 176.094 0.039 0.000 1.043 263 V CA 2.034 64.358 62.300 0.041 0.000 1.014 263 V CB -0.564 31.278 31.823 0.032 0.000 0.645 263 V HN 0.241 nan 8.190 nan 0.000 0.447 264 D N 0.138 120.560 120.400 0.037 0.000 2.149 264 D HA -0.186 4.454 4.640 0.000 0.000 0.198 264 D C 2.349 178.670 176.300 0.035 0.000 0.990 264 D CA 1.377 55.400 54.000 0.038 0.000 0.839 264 D CB -0.257 40.570 40.800 0.045 0.000 0.948 264 D HN 0.604 nan 8.370 nan 0.000 0.460 265 Q N 0.083 119.901 119.800 0.031 0.000 2.049 265 Q HA 0.020 4.360 4.340 0.000 0.000 0.198 265 Q C 2.564 178.535 176.000 -0.048 0.000 0.971 265 Q CA 0.427 56.239 55.803 0.014 0.000 0.833 265 Q CB -0.121 28.631 28.738 0.024 0.000 0.896 265 Q HN 0.267 nan 8.270 nan 0.000 0.434 266 L N 0.616 121.815 121.223 -0.040 0.000 2.081 266 L HA -0.219 4.121 4.340 0.000 0.000 0.212 266 L C 2.361 179.247 176.870 0.028 0.000 1.080 266 L CA 0.870 55.697 54.840 -0.023 0.000 0.754 266 L CB -0.447 41.659 42.059 0.078 0.000 0.893 266 L HN 0.142 nan 8.230 nan 0.000 0.433 267 V N -0.404 119.536 119.914 0.043 0.000 2.216 267 V HA -0.278 3.842 4.120 0.000 0.000 0.243 267 V C 2.444 178.553 176.094 0.024 0.000 1.044 267 V CA 1.761 64.092 62.300 0.051 0.000 0.995 267 V CB -0.493 31.358 31.823 0.047 0.000 0.633 267 V HN 0.424 nan 8.190 nan 0.000 0.446 268 E N -0.100 120.115 120.200 0.024 0.000 2.200 268 E HA -0.279 4.071 4.350 0.000 0.000 0.211 268 E C 1.975 178.604 176.600 0.048 0.000 1.048 268 E CA 2.112 58.554 56.400 0.069 0.000 0.851 268 E CB -0.499 29.280 29.700 0.132 0.000 0.747 268 E HN 0.648 nan 8.360 nan 0.000 0.462 269 I N 0.020 120.466 120.570 -0.207 0.000 2.233 269 I HA -0.194 3.976 4.170 0.000 0.000 0.243 269 I C 2.532 178.582 176.117 -0.111 0.000 1.093 269 I CA 0.667 61.666 61.300 -0.502 0.000 1.380 269 I CB -0.299 37.305 38.000 -0.660 0.000 1.067 269 I HN 0.010 nan 8.210 nan 0.000 0.413 270 I N 1.035 121.612 120.570 0.013 0.000 2.208 270 I HA -0.304 3.866 4.170 0.000 0.000 0.245 270 I C 2.495 178.646 176.117 0.056 0.000 1.097 270 I CA 1.453 62.815 61.300 0.104 0.000 1.363 270 I CB -0.375 37.695 38.000 0.117 0.000 1.051 270 I HN 0.168 nan 8.210 nan 0.000 0.413 271 K N 0.064 120.486 120.400 0.037 0.000 2.173 271 K HA -0.190 4.130 4.320 0.000 0.000 0.207 271 K C 1.848 178.453 176.600 0.008 0.000 1.046 271 K CA 1.433 57.738 56.287 0.030 0.000 0.929 271 K CB -0.039 32.483 32.500 0.037 0.000 0.720 271 K HN 0.287 nan 8.250 nan 0.000 0.453 272 V N -0.304 119.585 119.914 -0.042 0.000 2.788 272 V HA -0.062 4.058 4.120 0.000 0.000 0.241 272 V C 1.377 177.271 176.094 -0.333 0.000 1.083 272 V CA 0.667 62.825 62.300 -0.237 0.000 1.103 272 V CB 0.029 31.675 31.823 -0.294 0.000 0.800 272 V HN 0.085 nan 8.190 nan 0.000 0.476 273 L N 0.899 122.031 121.223 -0.152 0.000 2.592 273 L HA 0.559 4.899 4.340 0.000 0.000 0.227 273 L C 1.200 178.159 176.870 0.150 0.000 1.127 273 L CA 0.899 55.710 54.840 -0.048 0.000 0.884 273 L CB -1.030 40.963 42.059 -0.110 0.000 1.065 273 L HN 0.467 nan 8.230 nan 0.000 0.457 274 G N -0.591 108.265 108.800 0.094 0.000 2.796 274 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 274 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 274 G C -0.027 174.948 174.900 0.126 0.000 1.381 274 G CA -0.310 44.850 45.100 0.100 0.000 0.867 274 G HN 0.087 nan 8.290 nan 0.000 0.552 275 T N 3.300 117.869 114.554 0.025 0.000 2.910 275 T HA 0.547 4.897 4.350 0.000 0.000 0.293 275 T C -1.984 172.556 174.700 -0.268 0.000 1.015 275 T CA -0.163 61.877 62.100 -0.100 0.000 1.094 275 T CB 1.282 70.109 68.868 -0.067 0.000 0.968 275 T HN 0.563 nan 8.240 nan 0.000 0.521 276 P HA 0.151 nan 4.420 nan 0.000 0.271 276 P C 0.536 177.631 177.300 -0.342 0.000 1.220 276 P CA -0.380 62.308 63.100 -0.688 0.000 0.768 276 P CB 0.009 31.185 31.700 -0.873 0.000 0.848 277 T N -0.097 114.338 114.554 -0.199 0.000 2.595 277 T HA 0.126 4.476 4.350 0.000 0.000 0.339 277 T C 1.644 176.267 174.700 -0.128 0.000 1.059 277 T CA 0.608 62.641 62.100 -0.113 0.000 1.035 277 T CB 0.128 68.966 68.868 -0.050 0.000 1.003 277 T HN 0.404 nan 8.240 nan 0.000 0.540 278 R N 0.479 120.937 120.500 -0.071 0.000 2.093 278 R HA 0.075 4.415 4.340 0.000 0.000 0.224 278 R C 2.314 178.591 176.300 -0.038 0.000 1.101 278 R CA 1.992 58.060 56.100 -0.054 0.000 0.979 278 R CB -1.684 28.602 30.300 -0.023 0.000 0.877 278 R HN 0.923 nan 8.270 nan 0.000 0.441 279 E N 0.911 121.098 120.200 -0.023 0.000 2.005 279 E HA -0.235 4.115 4.350 0.000 0.000 0.198 279 E C 2.308 178.906 176.600 -0.004 0.000 1.010 279 E CA 1.752 58.150 56.400 -0.003 0.000 0.825 279 E CB -0.230 29.477 29.700 0.011 0.000 0.769 279 E HN 0.700 nan 8.360 nan 0.000 0.456 280 Q N 0.011 119.801 119.800 -0.017 0.000 2.142 280 Q HA -0.269 4.071 4.340 0.000 0.000 0.213 280 Q C 2.306 178.289 176.000 -0.028 0.000 1.004 280 Q CA 1.890 57.686 55.803 -0.012 0.000 0.883 280 Q CB -0.452 28.237 28.738 -0.083 0.000 0.939 280 Q HN 0.330 nan 8.270 nan 0.000 0.413 281 I N -0.173 120.340 120.570 -0.094 0.000 2.179 281 I HA -0.304 3.866 4.170 0.000 0.000 0.242 281 I C 2.898 179.012 176.117 -0.005 0.000 1.088 281 I CA 1.690 62.944 61.300 -0.078 0.000 1.357 281 I CB -0.371 37.538 38.000 -0.152 0.000 1.051 281 I HN 0.184 nan 8.210 nan 0.000 0.409 282 R N 0.509 121.012 120.500 0.006 0.000 2.189 282 R HA -0.105 4.235 4.340 0.000 0.000 0.223 282 R C 1.854 178.181 176.300 0.045 0.000 1.092 282 R CA 1.613 57.731 56.100 0.030 0.000 0.989 282 R CB -1.415 28.899 30.300 0.025 0.000 0.876 282 R HN 0.507 nan 8.270 nan 0.000 0.457 283 E N -0.420 119.810 120.200 0.049 0.000 2.371 283 E HA 0.033 4.384 4.350 0.000 0.000 0.194 283 E C 1.857 178.507 176.600 0.083 0.000 1.012 283 E CA 0.997 57.435 56.400 0.063 0.000 0.860 283 E CB 0.023 29.763 29.700 0.066 0.000 0.811 283 E HN 0.660 nan 8.360 nan 0.000 0.502 284 M N 0.047 119.710 119.600 0.105 0.000 2.119 284 M HA 0.080 4.560 4.480 0.000 0.000 0.230 284 M C 1.004 177.383 176.300 0.131 0.000 1.199 284 M CA 0.444 55.825 55.300 0.136 0.000 1.142 284 M CB -0.505 32.240 32.600 0.243 0.000 1.151 284 M HN -0.134 nan 8.290 nan 0.000 0.439 285 N N 1.413 120.205 118.700 0.153 0.000 2.469 285 N HA 0.241 4.981 4.740 0.000 0.000 0.253 285 N C -2.362 173.189 175.510 0.068 0.000 0.970 285 N CA -2.013 51.084 53.050 0.079 0.000 0.940 285 N CB 1.773 40.249 38.487 -0.020 0.000 1.128 285 N HN -0.139 nan 8.380 nan 0.000 0.503 286 P HA -0.164 nan 4.420 nan 0.000 0.215 286 P C 0.291 177.659 177.300 0.112 0.000 1.163 286 P CA 1.654 64.803 63.100 0.081 0.000 0.894 286 P CB 0.080 31.822 31.700 0.070 0.000 0.791 287 N N -2.350 116.448 118.700 0.163 0.000 2.362 287 N HA -0.086 4.654 4.740 0.000 0.000 0.211 287 N C 0.048 175.743 175.510 0.308 0.000 1.170 287 N CA 0.176 53.338 53.050 0.186 0.000 0.828 287 N CB -1.371 37.207 38.487 0.151 0.000 1.034 287 N HN 0.253 nan 8.380 nan 0.000 0.475 288 Y N -0.611 119.728 120.300 0.066 0.000 2.756 288 Y HA 0.225 4.775 4.550 0.000 0.000 0.300 288 Y C 1.251 177.294 175.900 0.238 0.000 1.113 288 Y CA -0.568 57.635 58.100 0.172 0.000 1.291 288 Y CB 0.417 38.653 38.460 -0.373 0.000 1.175 288 Y HN 0.135 nan 8.280 nan 0.000 0.534 289 T N -0.394 114.292 114.554 0.221 0.000 2.746 289 T HA -0.210 4.140 4.350 0.000 0.000 0.267 289 T C 2.019 176.768 174.700 0.081 0.000 1.039 289 T CA 1.639 63.805 62.100 0.110 0.000 1.142 289 T CB -0.186 68.706 68.868 0.040 0.000 0.866 289 T HN 0.692 nan 8.240 nan 0.000 0.444 290 E N 1.335 121.497 120.200 -0.064 0.000 3.744 290 E HA 0.239 4.590 4.350 0.000 0.000 0.519 290 E C 0.746 177.289 176.600 -0.095 0.000 0.605 290 E CA 0.517 56.749 56.400 -0.280 0.000 3.302 290 E CB -1.486 27.743 29.700 -0.785 0.000 1.647 290 E HN 0.437 nan 8.360 nan 0.000 0.425 294 P HA 0.308 nan 4.420 nan 0.000 0.271 294 P C -1.150 176.226 177.300 0.126 0.000 1.216 294 P CA -0.443 62.738 63.100 0.136 0.000 0.776 294 P CB 0.667 32.433 31.700 0.110 0.000 0.881 295 Q N 1.811 121.659 119.800 0.080 0.000 3.091 295 Q HA 0.261 4.601 4.340 0.000 0.000 0.301 295 Q C -0.219 175.805 176.000 0.040 0.000 1.337 295 Q CA -0.201 55.635 55.803 0.054 0.000 1.083 295 Q CB 0.019 28.782 28.738 0.041 0.000 1.477 295 Q HN 0.389 nan 8.270 nan 0.000 0.537 296 I N 1.297 121.894 120.570 0.045 0.000 2.588 296 I HA 0.047 4.217 4.170 0.000 0.000 0.283 296 I C 0.746 176.881 176.117 0.029 0.000 1.119 296 I CA 0.076 61.396 61.300 0.033 0.000 1.419 296 I CB 0.534 38.558 38.000 0.039 0.000 1.394 296 I HN 0.363 nan 8.210 nan 0.000 0.562 297 K N 4.510 124.923 120.400 0.021 0.000 2.219 297 K HA 0.366 4.686 4.320 0.000 0.000 0.258 297 K C -0.225 176.391 176.600 0.028 0.000 1.008 297 K CA -0.513 55.789 56.287 0.024 0.000 0.928 297 K CB 0.944 33.455 32.500 0.019 0.000 0.983 297 K HN 0.736 nan 8.250 nan 0.000 0.484 298 A N 3.260 126.097 122.820 0.028 0.000 2.395 298 A HA 0.047 4.367 4.320 0.000 0.000 0.286 298 A C -0.589 177.007 177.584 0.019 0.000 1.193 298 A CA -0.144 51.895 52.037 0.004 0.000 0.852 298 A CB -0.304 18.690 19.000 -0.009 0.000 1.118 298 A HN 0.765 nan 8.150 nan 0.000 0.524 299 H N 4.435 123.432 119.070 -0.122 0.000 3.091 299 H HA 0.288 4.844 4.556 0.000 0.000 0.289 299 H C -2.402 172.816 175.328 -0.185 0.000 0.995 299 H CA -1.697 54.273 56.048 -0.130 0.000 1.461 299 H CB 0.094 29.773 29.762 -0.138 0.000 1.510 299 H HN 0.352 nan 8.280 nan 0.000 0.546 300 P HA -0.121 nan 4.420 nan 0.000 0.265 300 P C 0.503 177.652 177.300 -0.252 0.000 1.187 300 P CA 0.246 63.267 63.100 -0.131 0.000 0.766 300 P CB 0.414 32.113 31.700 -0.001 0.000 0.820 301 W N 1.634 122.874 121.300 -0.101 0.000 2.304 301 W HA -0.260 4.400 4.660 0.000 0.000 0.315 301 W C 2.306 178.810 176.519 -0.024 0.000 1.233 301 W CA 1.925 59.228 57.345 -0.069 0.000 1.261 301 W CB -1.345 28.128 29.460 0.023 0.000 1.150 301 W HN 0.342 nan 8.180 nan 0.000 0.494 302 T N 0.323 115.028 114.554 0.252 0.000 2.607 302 T HA -0.317 4.033 4.350 0.000 0.000 0.267 302 T C 1.979 176.733 174.700 0.090 0.000 1.049 302 T CA 2.716 64.927 62.100 0.185 0.000 1.162 302 T CB -1.105 67.829 68.868 0.110 0.000 0.863 302 T HN 0.295 nan 8.240 nan 0.000 0.424 303 K N 0.978 121.353 120.400 -0.042 0.000 2.444 303 K HA -0.052 4.268 4.320 0.000 0.000 0.200 303 K C 2.308 178.771 176.600 -0.228 0.000 1.045 303 K CA 1.464 57.683 56.287 -0.113 0.000 0.934 303 K CB -1.380 31.033 32.500 -0.146 0.000 0.756 303 K HN 0.426 nan 8.250 nan 0.000 0.477 304 V N -0.652 119.064 119.914 -0.330 0.000 2.825 304 V HA 0.218 4.338 4.120 0.000 0.000 0.246 304 V C 0.588 176.440 176.094 -0.404 0.000 1.068 304 V CA 0.172 62.187 62.300 -0.476 0.000 1.088 304 V CB -0.329 31.038 31.823 -0.759 0.000 0.733 304 V HN 0.511 nan 8.190 nan 0.000 0.468 305 F N 0.142 120.082 119.950 -0.016 0.000 2.432 305 F HA 0.667 5.194 4.527 0.000 0.000 0.329 305 F C 0.983 176.780 175.800 -0.006 0.000 1.076 305 F CA -1.015 56.978 58.000 -0.011 0.000 1.018 305 F CB 0.279 39.267 39.000 -0.020 0.000 1.201 305 F HN 0.015 nan 8.300 nan 0.000 0.489 306 R N 2.631 123.252 120.500 0.202 0.000 2.705 306 R HA 0.021 4.361 4.340 0.000 0.000 0.264 306 R C -2.063 174.301 176.300 0.106 0.000 0.988 306 R CA -0.216 55.954 56.100 0.116 0.000 1.103 306 R CB -1.723 28.632 30.300 0.092 0.000 0.950 306 R HN 0.590 nan 8.270 nan 0.000 0.427 307 P HA -0.117 nan 4.420 nan 0.000 0.221 307 P C 1.053 178.378 177.300 0.042 0.000 1.150 307 P CA 1.565 64.700 63.100 0.059 0.000 0.800 307 P CB 0.113 31.840 31.700 0.044 0.000 0.787 308 R N 0.226 120.746 120.500 0.034 0.000 2.325 308 R HA 0.168 4.509 4.340 0.000 0.000 0.214 308 R C 1.012 177.311 176.300 -0.001 0.000 0.961 308 R CA 0.403 56.513 56.100 0.017 0.000 1.086 308 R CB -1.849 28.462 30.300 0.017 0.000 1.037 308 R HN 0.205 nan 8.270 nan 0.000 0.493 309 T N 3.171 117.721 114.554 -0.006 0.000 2.888 309 T HA 0.243 4.593 4.350 0.000 0.000 0.301 309 T C -2.340 172.298 174.700 -0.103 0.000 1.001 309 T CA -0.761 61.293 62.100 -0.076 0.000 1.147 309 T CB 1.378 70.179 68.868 -0.113 0.000 0.931 309 T HN 0.198 nan 8.240 nan 0.000 0.541 310 P HA 0.121 nan 4.420 nan 0.000 0.262 310 P C -1.822 175.381 177.300 -0.162 0.000 1.199 310 P CA -1.267 61.776 63.100 -0.094 0.000 0.763 310 P CB 0.228 31.910 31.700 -0.029 0.000 0.790 311 P HA -0.278 nan 4.420 nan 0.000 0.219 311 P C 1.406 178.617 177.300 -0.148 0.000 1.158 311 P CA 1.651 64.691 63.100 -0.100 0.000 0.895 311 P CB -0.010 31.661 31.700 -0.048 0.000 0.792 312 E N -0.605 119.531 120.200 -0.108 0.000 2.065 312 E HA -0.228 4.122 4.350 0.000 0.000 0.201 312 E C 2.116 178.499 176.600 -0.360 0.000 1.016 312 E CA 1.809 58.164 56.400 -0.076 0.000 0.818 312 E CB -1.281 28.482 29.700 0.105 0.000 0.749 312 E HN 0.220 nan 8.360 nan 0.000 0.453 313 A N 1.161 123.562 122.820 -0.699 0.000 1.873 313 A HA -0.203 4.117 4.320 0.000 0.000 0.218 313 A C 2.438 179.493 177.584 -0.881 0.000 1.193 313 A CA 1.798 53.104 52.037 -1.219 0.000 0.629 313 A CB -0.855 17.527 19.000 -1.030 0.000 0.826 313 A HN 0.223 nan 8.150 nan 0.000 0.447 314 I N -0.236 119.931 120.570 -0.673 0.000 2.286 314 I HA -0.274 3.897 4.170 0.000 0.000 0.248 314 I C 2.939 178.767 176.117 -0.482 0.000 1.115 314 I CA 1.032 62.009 61.300 -0.539 0.000 1.392 314 I CB -0.325 37.533 38.000 -0.236 0.000 1.065 314 I HN 0.358 nan 8.210 nan 0.000 0.418 315 A N 0.711 123.328 122.820 -0.338 0.000 1.902 315 A HA -0.221 4.100 4.320 0.000 0.000 0.217 315 A C 2.251 179.656 177.584 -0.298 0.000 1.181 315 A CA 1.702 53.612 52.037 -0.212 0.000 0.623 315 A CB -0.827 18.160 19.000 -0.022 0.000 0.818 315 A HN 0.386 nan 8.150 nan 0.000 0.443 316 L N -0.259 120.650 121.223 -0.524 0.000 1.994 316 L HA -0.150 4.190 4.340 0.000 0.000 0.208 316 L C 2.503 179.030 176.870 -0.572 0.000 1.071 316 L CA 2.060 56.410 54.840 -0.815 0.000 0.745 316 L CB -1.270 40.138 42.059 -1.085 0.000 0.892 316 L HN 0.456 nan 8.230 nan 0.000 0.431 317 C N 0.031 118.954 119.300 -0.627 0.000 2.367 317 C HA -0.251 4.209 4.460 0.000 0.000 0.276 317 C C 3.145 177.625 174.990 -0.849 0.000 1.195 317 C CA 1.720 60.338 59.018 -0.666 0.000 1.756 317 C CB -1.261 26.044 27.740 -0.724 0.000 2.046 317 C HN 0.827 nan 8.230 nan 0.000 0.453 318 S N 0.111 115.130 115.700 -1.135 0.000 2.465 318 S HA -0.124 4.346 4.470 0.000 0.000 0.241 318 S C 1.554 175.939 174.600 -0.357 0.000 1.000 318 S CA 1.062 58.619 58.200 -1.072 0.000 0.964 318 S CB -0.375 62.258 63.200 -0.944 0.000 0.763 318 S HN 0.594 nan 8.310 nan 0.000 0.512 319 R N 0.316 120.634 120.500 -0.304 0.000 2.290 319 R HA 0.413 4.753 4.340 0.000 0.000 0.197 319 R C 1.495 177.746 176.300 -0.081 0.000 0.913 319 R CA 0.230 56.252 56.100 -0.129 0.000 1.040 319 R CB -0.429 29.809 30.300 -0.104 0.000 0.992 319 R HN 0.468 nan 8.270 nan 0.000 0.500 320 L N -0.353 120.788 121.223 -0.137 0.000 2.467 320 L HA 0.236 4.577 4.340 0.000 0.000 0.213 320 L C 0.948 177.781 176.870 -0.061 0.000 1.053 320 L CA 0.249 55.056 54.840 -0.055 0.000 0.847 320 L CB 0.111 42.134 42.059 -0.059 0.000 1.075 320 L HN -0.106 nan 8.230 nan 0.000 0.479 321 L N 1.990 123.100 121.223 -0.187 0.000 2.536 321 L HA 0.229 4.569 4.340 0.000 0.000 0.242 321 L C -0.248 176.687 176.870 0.109 0.000 1.280 321 L CA -0.007 54.649 54.840 -0.307 0.000 1.221 321 L CB -0.273 41.616 42.059 -0.283 0.000 1.449 321 L HN 0.175 nan 8.230 nan 0.000 0.405 322 E N -0.137 120.219 120.200 0.261 0.000 2.191 322 E HA 0.136 4.486 4.350 0.000 0.000 0.274 322 E C -0.013 176.781 176.600 0.323 0.000 0.948 322 E CA -0.638 55.919 56.400 0.262 0.000 0.802 322 E CB 1.780 31.609 29.700 0.215 0.000 1.137 322 E HN 0.196 nan 8.360 nan 0.000 0.397 323 Y N 1.218 121.692 120.300 0.290 0.000 2.128 323 Y HA -0.153 4.397 4.550 0.000 0.000 0.284 323 Y C 1.415 177.378 175.900 0.106 0.000 1.154 323 Y CA 1.150 59.339 58.100 0.148 0.000 1.149 323 Y CB -0.196 38.312 38.460 0.081 0.000 0.976 323 Y HN 0.267 nan 8.280 nan 0.000 0.505 324 T N 2.989 117.711 114.554 0.281 0.000 2.752 324 T HA 0.055 4.405 4.350 0.000 0.000 0.295 324 T C -1.706 173.091 174.700 0.161 0.000 0.923 324 T CA -1.097 61.115 62.100 0.185 0.000 1.112 324 T CB 1.075 70.035 68.868 0.152 0.000 0.884 324 T HN 0.039 nan 8.240 nan 0.000 0.525 325 P HA -0.167 nan 4.420 nan 0.000 0.216 325 P C 1.933 179.301 177.300 0.113 0.000 1.153 325 P CA 1.192 64.366 63.100 0.123 0.000 0.858 325 P CB -0.086 31.672 31.700 0.097 0.000 0.789 326 T N -3.422 111.190 114.554 0.096 0.000 2.995 326 T HA 0.049 4.399 4.350 0.000 0.000 0.269 326 T C 1.727 176.477 174.700 0.083 0.000 1.091 326 T CA 0.994 63.141 62.100 0.079 0.000 1.128 326 T CB -0.902 68.006 68.868 0.066 0.000 0.891 326 T HN 0.012 nan 8.240 nan 0.000 0.492 327 A N 0.918 123.799 122.820 0.101 0.000 2.178 327 A HA 0.327 4.647 4.320 0.000 0.000 0.211 327 A C 1.387 179.030 177.584 0.099 0.000 1.157 327 A CA -0.355 51.741 52.037 0.099 0.000 0.780 327 A CB -0.287 18.782 19.000 0.116 0.000 0.828 327 A HN 0.497 nan 8.150 nan 0.000 0.476 328 R N -0.159 120.409 120.500 0.114 0.000 2.490 328 R HA 0.417 4.757 4.340 0.000 0.000 0.280 328 R C -0.381 175.968 176.300 0.081 0.000 1.077 328 R CA -0.453 55.715 56.100 0.113 0.000 1.065 328 R CB 0.527 30.924 30.300 0.162 0.000 1.003 328 R HN 0.346 nan 8.270 nan 0.000 0.470 329 L N 1.651 122.904 121.223 0.050 0.000 2.516 329 L HA -0.043 4.297 4.340 0.000 0.000 0.288 329 L C 1.139 178.035 176.870 0.043 0.000 1.246 329 L CA 0.470 55.323 54.840 0.022 0.000 0.844 329 L CB 0.163 42.199 42.059 -0.037 0.000 1.106 329 L HN 0.764 nan 8.230 nan 0.000 0.509 330 T N -0.957 113.618 114.554 0.035 0.000 2.874 330 T HA 0.256 4.606 4.350 0.000 0.000 0.281 330 T C -1.882 172.836 174.700 0.031 0.000 0.994 330 T CA -1.804 60.337 62.100 0.069 0.000 1.015 330 T CB 1.445 70.356 68.868 0.071 0.000 1.028 330 T HN 0.335 nan 8.240 nan 0.000 0.523 331 P HA -0.094 nan 4.420 nan 0.000 0.215 331 P C 1.648 178.924 177.300 -0.039 0.000 1.157 331 P CA 0.466 63.618 63.100 0.087 0.000 0.874 331 P CB -0.044 31.752 31.700 0.161 0.000 0.790 332 L N -0.120 121.106 121.223 0.005 0.000 2.056 332 L HA -0.130 4.210 4.340 0.000 0.000 0.207 332 L C 2.240 179.078 176.870 -0.053 0.000 1.078 332 L CA 1.855 56.681 54.840 -0.025 0.000 0.749 332 L CB -1.440 40.614 42.059 -0.009 0.000 0.901 332 L HN -0.054 nan 8.230 nan 0.000 0.433 333 E N -1.234 118.943 120.200 -0.039 0.000 2.160 333 E HA -0.214 4.136 4.350 0.000 0.000 0.195 333 E C 2.083 178.665 176.600 -0.029 0.000 0.991 333 E CA 1.085 57.471 56.400 -0.023 0.000 0.810 333 E CB -0.030 29.664 29.700 -0.010 0.000 0.742 333 E HN 0.595 nan 8.360 nan 0.000 0.466 334 A N -0.212 122.514 122.820 -0.156 0.000 1.903 334 A HA -0.107 4.213 4.320 0.000 0.000 0.213 334 A C 2.337 179.903 177.584 -0.030 0.000 1.185 334 A CA 0.800 52.669 52.037 -0.280 0.000 0.628 334 A CB -0.569 17.828 19.000 -1.004 0.000 0.830 334 A HN 0.438 nan 8.150 nan 0.000 0.446 335 C N -0.428 118.780 119.300 -0.155 0.000 2.411 335 C HA 0.013 4.473 4.460 0.000 0.000 0.279 335 C C 2.931 178.085 174.990 0.273 0.000 1.288 335 C CA 0.877 59.835 59.018 -0.101 0.000 1.764 335 C CB -1.341 26.263 27.740 -0.226 0.000 1.974 335 C HN 0.660 nan 8.230 nan 0.000 0.498 336 A N -1.182 121.749 122.820 0.184 0.000 2.238 336 A HA 0.026 4.346 4.320 0.000 0.000 0.208 336 A C 0.912 178.632 177.584 0.227 0.000 1.177 336 A CA 0.212 52.356 52.037 0.180 0.000 0.804 336 A CB -0.762 18.273 19.000 0.059 0.000 0.823 336 A HN 0.786 nan 8.150 nan 0.000 0.482 337 H N 0.026 119.241 119.070 0.242 0.000 2.679 337 H HA 0.166 4.722 4.556 0.000 0.000 0.369 337 H C 0.917 176.342 175.328 0.162 0.000 1.178 337 H CA 0.755 56.903 56.048 0.167 0.000 1.419 337 H CB 1.078 30.924 29.762 0.140 0.000 1.458 337 H HN 0.229 nan 8.280 nan 0.000 0.605 338 S N 3.608 119.184 115.700 -0.207 0.000 2.419 338 S HA -0.163 4.307 4.470 0.000 0.000 0.233 338 S C 1.788 176.470 174.600 0.136 0.000 1.016 338 S CA 0.640 58.814 58.200 -0.043 0.000 0.974 338 S CB -0.292 62.809 63.200 -0.164 0.000 0.786 338 S HN 0.602 nan 8.310 nan 0.000 0.492 339 F N 2.175 122.183 119.950 0.097 0.000 2.120 339 F HA -0.133 4.394 4.527 0.000 0.000 0.300 339 F C 1.197 176.853 175.800 -0.240 0.000 1.095 339 F CA 0.973 58.865 58.000 -0.180 0.000 1.249 339 F CB -0.662 38.048 39.000 -0.483 0.000 0.995 339 F HN 0.177 nan 8.300 nan 0.000 0.480 340 F N 0.534 120.525 119.950 0.068 0.000 2.769 340 F HA 0.031 4.559 4.527 0.000 0.000 0.304 340 F C 1.904 177.661 175.800 -0.071 0.000 1.158 340 F CA 0.040 57.986 58.000 -0.090 0.000 1.398 340 F CB -0.987 38.097 39.000 0.139 0.000 1.094 340 F HN -0.067 nan 8.300 nan 0.000 0.553 341 D N 0.548 120.993 120.400 0.075 0.000 2.123 341 D HA -0.236 4.404 4.640 0.000 0.000 0.196 341 D C 2.159 178.462 176.300 0.005 0.000 0.992 341 D CA 1.198 55.227 54.000 0.049 0.000 0.833 341 D CB -0.241 40.573 40.800 0.022 0.000 0.954 341 D HN 0.419 nan 8.370 nan 0.000 0.455 342 E N 0.254 120.417 120.200 -0.061 0.000 2.219 342 E HA -0.175 4.175 4.350 0.000 0.000 0.198 342 E C 1.980 178.547 176.600 -0.055 0.000 0.998 342 E CA 0.684 57.036 56.400 -0.079 0.000 0.818 342 E CB -0.056 29.559 29.700 -0.142 0.000 0.741 342 E HN 0.284 nan 8.360 nan 0.000 0.477 343 L N -0.506 120.688 121.223 -0.048 0.000 2.341 343 L HA 0.045 4.386 4.340 0.000 0.000 0.214 343 L C 2.306 179.252 176.870 0.127 0.000 1.115 343 L CA 0.477 55.288 54.840 -0.048 0.000 0.820 343 L CB -0.074 41.856 42.059 -0.216 0.000 0.944 343 L HN -0.056 nan 8.230 nan 0.000 0.452 344 R N -0.495 120.101 120.500 0.161 0.000 2.317 344 R HA 0.049 4.389 4.340 0.000 0.000 0.208 344 R C 0.288 176.715 176.300 0.212 0.000 0.914 344 R CA -0.195 56.047 56.100 0.237 0.000 1.060 344 R CB -0.007 30.375 30.300 0.136 0.000 1.015 344 R HN 0.208 nan 8.270 nan 0.000 0.498 345 D N 0.862 121.327 120.400 0.107 0.000 2.423 345 D HA -0.016 4.624 4.640 0.000 0.000 0.238 345 D C -1.730 174.535 176.300 -0.058 0.000 1.142 345 D CA -1.442 52.571 54.000 0.022 0.000 0.884 345 D CB 1.444 42.230 40.800 -0.024 0.000 1.199 345 D HN -0.097 nan 8.370 nan 0.000 0.438 346 P HA 0.038 nan 4.420 nan 0.000 0.227 346 P C -0.278 176.842 177.300 -0.300 0.000 1.161 346 P CA 0.734 63.426 63.100 -0.681 0.000 0.788 346 P CB 0.329 31.648 31.700 -0.636 0.000 0.822 347 N N -1.919 116.678 118.700 -0.171 0.000 2.200 347 N HA 0.088 4.828 4.740 0.000 0.000 0.224 347 N C -0.216 175.247 175.510 -0.079 0.000 1.179 347 N CA -0.259 52.726 53.050 -0.109 0.000 0.877 347 N CB -0.134 38.298 38.487 -0.092 0.000 1.072 347 N HN -0.113 nan 8.380 nan 0.000 0.519 348 V N 1.091 120.962 119.914 -0.073 0.000 2.644 348 V HA 0.030 4.150 4.120 0.000 0.000 0.305 348 V C -0.180 175.880 176.094 -0.057 0.000 1.053 348 V CA 0.605 62.867 62.300 -0.064 0.000 1.186 348 V CB 0.203 31.998 31.823 -0.047 0.000 0.895 348 V HN 0.248 nan 8.190 nan 0.000 0.490 349 K N 5.255 125.614 120.400 -0.068 0.000 2.536 349 K HA 0.481 4.801 4.320 0.000 0.000 0.269 349 K C -1.215 175.341 176.600 -0.074 0.000 0.965 349 K CA -0.960 55.294 56.287 -0.055 0.000 0.860 349 K CB 2.019 34.494 32.500 -0.042 0.000 1.423 349 K HN 0.624 nan 8.250 nan 0.000 0.438 350 L N 2.912 124.104 121.223 -0.052 0.000 2.456 350 L HA 0.050 4.391 4.340 0.000 0.000 0.272 350 L C -1.464 175.384 176.870 -0.036 0.000 1.189 350 L CA -1.286 53.524 54.840 -0.050 0.000 0.846 350 L CB 0.203 42.274 42.059 0.020 0.000 1.111 350 L HN 0.426 nan 8.230 nan 0.000 0.475 351 P HA -0.246 nan 4.420 nan 0.000 0.219 351 P C 0.972 178.299 177.300 0.045 0.000 1.158 351 P CA 1.628 64.729 63.100 0.002 0.000 0.895 351 P CB -0.093 31.651 31.700 0.072 0.000 0.792 352 N N -1.479 117.267 118.700 0.075 0.000 2.550 352 N HA -0.038 4.702 4.740 0.000 0.000 0.186 352 N C 1.343 176.872 175.510 0.032 0.000 1.110 352 N CA 1.599 54.684 53.050 0.058 0.000 0.912 352 N CB -0.887 37.641 38.487 0.069 0.000 0.968 352 N HN 0.298 nan 8.380 nan 0.000 0.448 353 G N -0.260 108.551 108.800 0.019 0.000 2.254 353 G HA2 -0.290 3.670 3.960 0.000 0.000 0.225 353 G HA3 -0.290 3.670 3.960 0.000 0.000 0.225 353 G C 0.273 175.176 174.900 0.004 0.000 1.003 353 G CA 0.056 45.160 45.100 0.006 0.000 0.622 353 G HN 0.506 nan 8.290 nan 0.000 0.507 354 R N 1.186 121.694 120.500 0.013 0.000 2.893 354 R HA 0.439 4.779 4.340 0.000 0.000 0.279 354 R C 0.022 176.324 176.300 0.003 0.000 1.076 354 R CA 0.535 56.642 56.100 0.011 0.000 1.203 354 R CB 0.266 30.578 30.300 0.019 0.000 1.137 354 R HN 0.376 nan 8.270 nan 0.000 0.541 355 D N -0.161 120.240 120.400 0.002 0.000 2.440 355 D HA 0.130 4.770 4.640 0.000 0.000 0.258 355 D C -0.160 176.137 176.300 -0.005 0.000 1.092 355 D CA -0.300 53.699 54.000 -0.002 0.000 1.016 355 D CB 1.312 42.115 40.800 0.005 0.000 1.141 355 D HN 0.515 nan 8.370 nan 0.000 0.552 356 T N -1.580 112.966 114.554 -0.012 0.000 2.889 356 T HA 0.447 4.797 4.350 0.000 0.000 0.291 356 T C -2.297 172.375 174.700 -0.047 0.000 0.995 356 T CA -1.361 60.718 62.100 -0.035 0.000 1.092 356 T CB 0.916 69.743 68.868 -0.068 0.000 0.954 356 T HN 0.031 nan 8.240 nan 0.000 0.506 357 P HA 0.294 nan 4.420 nan 0.000 0.272 357 P C -0.248 176.972 177.300 -0.133 0.000 1.248 357 P CA -0.601 62.456 63.100 -0.073 0.000 0.799 357 P CB -0.109 31.556 31.700 -0.057 0.000 0.997 358 A N 1.237 123.978 122.820 -0.132 0.000 2.504 358 A HA -0.050 4.270 4.320 0.000 0.000 0.280 358 A C 0.999 178.406 177.584 -0.296 0.000 1.125 358 A CA 0.466 52.392 52.037 -0.184 0.000 0.873 358 A CB -1.521 17.369 19.000 -0.183 0.000 0.997 358 A HN 0.546 nan 8.150 nan 0.000 0.542 359 L N 1.355 122.283 121.223 -0.492 0.000 2.590 359 L HA 0.175 4.515 4.340 0.000 0.000 0.227 359 L C 0.517 176.894 176.870 -0.822 0.000 1.099 359 L CA 0.437 54.826 54.840 -0.752 0.000 0.872 359 L CB 0.067 41.350 42.059 -1.293 0.000 1.088 359 L HN 0.772 nan 8.230 nan 0.000 0.479 360 F N -1.276 118.600 119.950 -0.124 0.000 2.798 360 F HA 0.145 4.672 4.527 0.000 0.000 0.328 360 F C 0.849 176.592 175.800 -0.094 0.000 1.098 360 F CA -1.085 56.901 58.000 -0.023 0.000 1.172 360 F CB -0.235 38.807 39.000 0.070 0.000 1.072 360 F HN 0.060 nan 8.300 nan 0.000 0.555 361 N N 1.594 120.207 118.700 -0.144 0.000 3.059 361 N HA -0.055 4.685 4.740 0.000 0.000 0.321 361 N C -0.705 174.684 175.510 -0.202 0.000 1.224 361 N CA 0.147 53.120 53.050 -0.128 0.000 1.197 361 N CB -1.244 37.137 38.487 -0.176 0.000 1.453 361 N HN 0.017 nan 8.380 nan 0.000 0.544 362 F N 0.537 120.510 119.950 0.039 0.000 2.429 362 F HA 0.258 4.785 4.527 0.000 0.000 0.348 362 F C 1.642 177.459 175.800 0.028 0.000 1.109 362 F CA -0.432 57.593 58.000 0.041 0.000 1.232 362 F CB 0.837 39.882 39.000 0.075 0.000 1.157 362 F HN 0.138 nan 8.300 nan 0.000 0.564 363 T N -1.499 113.185 114.554 0.217 0.000 2.952 363 T HA 0.279 4.629 4.350 0.000 0.000 0.286 363 T C 0.982 175.780 174.700 0.163 0.000 1.024 363 T CA -0.644 61.544 62.100 0.148 0.000 1.029 363 T CB 1.479 70.416 68.868 0.116 0.000 1.094 363 T HN 0.542 nan 8.240 nan 0.000 0.515 364 T N 0.922 115.540 114.554 0.108 0.000 2.516 364 T HA -0.243 4.107 4.350 0.000 0.000 0.261 364 T C 1.904 176.657 174.700 0.088 0.000 1.130 364 T CA 2.338 64.485 62.100 0.078 0.000 1.193 364 T CB -0.779 68.117 68.868 0.046 0.000 0.864 364 T HN 0.862 nan 8.240 nan 0.000 0.410 365 Q N 1.126 120.973 119.800 0.079 0.000 2.135 365 Q HA -0.302 4.038 4.340 0.000 0.000 0.218 365 Q C 1.984 178.047 176.000 0.105 0.000 1.058 365 Q CA 2.946 58.780 55.803 0.052 0.000 0.926 365 Q CB -0.792 28.017 28.738 0.117 0.000 1.065 365 Q HN 0.694 nan 8.270 nan 0.000 0.433 366 E N -1.092 119.261 120.200 0.256 0.000 2.147 366 E HA -0.196 4.154 4.350 0.000 0.000 0.199 366 E C 1.693 178.420 176.600 0.212 0.000 1.005 366 E CA 1.560 58.161 56.400 0.336 0.000 0.810 366 E CB -0.186 29.785 29.700 0.452 0.000 0.736 366 E HN 0.530 nan 8.360 nan 0.000 0.460 367 L N 0.222 121.530 121.223 0.141 0.000 2.567 367 L HA 0.013 4.353 4.340 0.000 0.000 0.225 367 L C 2.316 179.196 176.870 0.016 0.000 1.119 367 L CA 0.441 55.306 54.840 0.042 0.000 0.871 367 L CB -0.071 41.988 42.059 -0.001 0.000 1.036 367 L HN 0.164 nan 8.230 nan 0.000 0.459 368 S N 0.369 116.081 115.700 0.020 0.000 2.393 368 S HA -0.392 4.078 4.470 0.000 0.000 0.235 368 S C 2.316 176.912 174.600 -0.008 0.000 1.061 368 S CA 2.217 60.411 58.200 -0.009 0.000 1.129 368 S CB -1.050 62.124 63.200 -0.042 0.000 1.011 368 S HN 0.575 nan 8.310 nan 0.000 0.436 369 S N 2.110 117.812 115.700 0.003 0.000 2.400 369 S HA -0.222 4.248 4.470 0.000 0.000 0.234 369 S C 0.848 175.448 174.600 0.000 0.000 1.049 369 S CA 1.740 59.946 58.200 0.009 0.000 1.039 369 S CB -0.822 62.397 63.200 0.032 0.000 0.856 369 S HN 0.857 nan 8.310 nan 0.000 0.465 370 N N 0.024 118.718 118.700 -0.010 0.000 3.153 370 N HA 0.358 5.098 4.740 0.000 0.000 0.208 370 N C -2.848 172.639 175.510 -0.038 0.000 1.462 370 N CA -1.380 51.658 53.050 -0.020 0.000 0.754 370 N CB 1.164 39.641 38.487 -0.017 0.000 1.558 370 N HN -0.065 nan 8.380 nan 0.000 0.605 371 P HA 0.028 nan 4.420 nan 0.000 0.216 371 P C -1.510 175.758 177.300 -0.053 0.000 1.150 371 P CA 0.903 63.978 63.100 -0.043 0.000 0.837 371 P CB -0.332 31.353 31.700 -0.025 0.000 0.786 372 P HA -0.072 nan 4.420 nan 0.000 0.229 372 P C 1.152 178.418 177.300 -0.057 0.000 1.150 372 P CA 0.939 64.013 63.100 -0.042 0.000 0.765 372 P CB -0.597 31.085 31.700 -0.031 0.000 0.783 373 L N -1.431 119.747 121.223 -0.074 0.000 2.376 373 L HA -0.076 4.264 4.340 0.000 0.000 0.219 373 L C 2.293 179.084 176.870 -0.132 0.000 1.133 373 L CA 0.792 55.575 54.840 -0.095 0.000 0.816 373 L CB -0.805 41.187 42.059 -0.112 0.000 0.933 373 L HN 0.003 nan 8.230 nan 0.000 0.449 374 A N 0.287 123.026 122.820 -0.135 0.000 1.972 374 A HA -0.222 4.098 4.320 0.000 0.000 0.219 374 A C 2.432 179.952 177.584 -0.106 0.000 1.169 374 A CA 2.131 54.075 52.037 -0.154 0.000 0.635 374 A CB -0.790 18.149 19.000 -0.102 0.000 0.810 374 A HN 0.507 nan 8.150 nan 0.000 0.446 375 T N -2.082 112.425 114.554 -0.078 0.000 2.995 375 T HA 0.022 4.373 4.350 0.000 0.000 0.269 375 T C 1.635 176.297 174.700 -0.064 0.000 1.091 375 T CA 1.426 63.487 62.100 -0.064 0.000 1.128 375 T CB -0.459 68.379 68.868 -0.049 0.000 0.891 375 T HN 0.394 nan 8.240 nan 0.000 0.492 376 I N 0.123 120.656 120.570 -0.061 0.000 2.512 376 I HA 0.159 4.329 4.170 0.000 0.000 0.247 376 I C 2.426 178.533 176.117 -0.018 0.000 1.094 376 I CA 0.329 61.607 61.300 -0.035 0.000 1.427 376 I CB -0.311 37.679 38.000 -0.017 0.000 1.149 376 I HN 0.107 nan 8.210 nan 0.000 0.438 377 L N 1.155 122.346 121.223 -0.053 0.000 2.012 377 L HA -0.123 4.217 4.340 0.000 0.000 0.210 377 L C 0.914 177.868 176.870 0.139 0.000 1.073 377 L CA 1.336 56.181 54.840 0.007 0.000 0.748 377 L CB -0.365 41.442 42.059 -0.419 0.000 0.891 377 L HN 0.168 nan 8.230 nan 0.000 0.431 378 I N 1.708 122.268 120.570 -0.017 0.000 2.281 378 I HA 0.167 4.337 4.170 0.000 0.000 0.293 378 I C -1.953 173.994 176.117 -0.283 0.000 1.085 378 I CA -1.902 59.324 61.300 -0.122 0.000 1.257 378 I CB 0.534 38.516 38.000 -0.030 0.000 1.430 378 I HN -0.087 nan 8.210 nan 0.000 0.489 379 P HA 0.185 nan 4.420 nan 0.000 0.274 379 P C -2.151 174.927 177.300 -0.370 0.000 1.246 379 P CA -1.309 61.547 63.100 -0.407 0.000 0.795 379 P CB 0.244 31.627 31.700 -0.527 0.000 1.006 380 P HA -0.248 nan 4.420 nan 0.000 0.222 380 P C 1.563 178.806 177.300 -0.096 0.000 1.157 380 P CA 1.965 65.005 63.100 -0.100 0.000 0.905 380 P CB -0.585 31.102 31.700 -0.021 0.000 0.792 381 H N -1.879 117.115 119.070 -0.126 0.000 2.512 381 H HA 0.319 4.875 4.556 0.000 0.000 0.279 381 H C 0.594 175.864 175.328 -0.096 0.000 0.999 381 H CA 0.415 56.406 56.048 -0.095 0.000 1.283 381 H CB -0.521 29.195 29.762 -0.076 0.000 1.421 381 H HN -0.041 nan 8.280 nan 0.000 0.554 382 A N 1.957 124.385 122.820 -0.654 0.000 2.450 382 A HA 0.335 4.655 4.320 0.000 0.000 0.255 382 A C 0.411 177.907 177.584 -0.147 0.000 1.096 382 A CA -0.290 51.490 52.037 -0.428 0.000 0.778 382 A CB 0.092 18.660 19.000 -0.721 0.000 1.031 382 A HN 0.550 nan 8.150 nan 0.000 0.494 383 R N 0.173 120.659 120.500 -0.023 0.000 3.493 383 R HA -0.129 4.211 4.340 0.000 0.000 0.297 383 R C -0.726 175.575 176.300 0.002 0.000 1.145 383 R CA 0.810 56.916 56.100 0.010 0.000 0.792 383 R CB -2.638 27.675 30.300 0.021 0.000 1.368 383 R HN 0.764 nan 8.270 nan 0.000 0.454 384 I N 0.000 120.574 120.570 0.007 0.000 2.984 384 I HA 0.000 4.170 4.170 0.000 0.000 0.288 384 I CA 0.000 61.304 61.300 0.007 0.000 1.566 384 I CB 0.000 38.002 38.000 0.003 0.000 1.214 384 I HN 0.000 nan 8.210 nan 0.000 0.494