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 3ixj_1_C DATA FIRST_RESID 46 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VCWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEXXXXXXD DCYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN 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 46 S HA 0.000 nan 4.470 nan 0.000 0.327 46 S C 0.000 174.572 174.600 -0.047 0.000 1.055 46 S CA 0.000 58.084 58.200 -0.193 0.000 1.107 46 S CB 0.000 63.146 63.200 -0.091 0.000 0.593 47 F N 2.198 122.197 119.950 0.081 0.000 2.407 47 F HA 0.001 4.528 4.527 0.001 0.000 0.299 47 F C 2.557 178.407 175.800 0.083 0.000 1.097 47 F CA 1.157 59.215 58.000 0.097 0.000 1.422 47 F CB -1.296 37.778 39.000 0.122 0.000 1.067 47 F HN 0.513 nan 8.300 nan 0.000 0.539 48 V N -0.809 119.222 119.914 0.195 0.000 2.324 48 V HA -0.302 3.818 4.120 0.001 0.000 0.250 48 V C 1.842 178.009 176.094 0.122 0.000 1.060 48 V CA 2.089 64.466 62.300 0.128 0.000 1.042 48 V CB -1.253 30.614 31.823 0.073 0.000 0.650 48 V HN 0.342 nan 8.190 nan 0.000 0.450 49 E N 0.042 120.321 120.200 0.132 0.000 2.265 49 E HA -0.128 4.223 4.350 0.001 0.000 0.196 49 E C 2.076 178.782 176.600 0.176 0.000 0.996 49 E CA 1.615 58.101 56.400 0.144 0.000 0.832 49 E CB -0.251 29.530 29.700 0.135 0.000 0.756 49 E HN 0.629 nan 8.360 nan 0.000 0.491 50 M N 0.380 120.093 119.600 0.189 0.000 2.492 50 M HA 0.047 4.528 4.480 0.001 0.000 0.255 50 M C 0.325 176.702 176.300 0.128 0.000 1.139 50 M CA 0.032 55.441 55.300 0.182 0.000 1.096 50 M CB 0.827 33.556 32.600 0.216 0.000 1.360 50 M HN -0.164 nan 8.290 nan 0.000 0.480 51 V N 2.346 122.328 119.914 0.113 0.000 2.673 51 V HA -0.104 4.017 4.120 0.001 0.000 0.303 51 V C 0.519 176.629 176.094 0.027 0.000 1.046 51 V CA 0.787 63.127 62.300 0.066 0.000 1.126 51 V CB 0.352 32.209 31.823 0.057 0.000 0.934 51 V HN 0.583 nan 8.190 nan 0.000 0.487 52 D N 2.705 123.112 120.400 0.012 0.000 3.017 52 D HA -0.175 4.465 4.640 0.001 0.000 0.220 52 D C 0.928 177.201 176.300 -0.046 0.000 1.141 52 D CA 1.078 55.068 54.000 -0.017 0.000 0.848 52 D CB -0.865 39.917 40.800 -0.030 0.000 1.102 52 D HN 0.887 nan 8.370 nan 0.000 0.427 53 N N -0.010 118.682 118.700 -0.013 0.000 2.336 53 N HA 0.034 4.775 4.740 0.001 0.000 0.189 53 N C 0.379 175.892 175.510 0.004 0.000 1.113 53 N CA 0.196 53.239 53.050 -0.011 0.000 0.858 53 N CB 0.009 38.547 38.487 0.085 0.000 0.970 53 N HN 0.389 nan 8.380 nan 0.000 0.471 54 L N 0.546 121.763 121.223 -0.010 0.000 2.317 54 L HA 0.544 4.885 4.340 0.001 0.000 0.281 54 L C 0.304 177.102 176.870 -0.122 0.000 1.024 54 L CA -0.781 54.037 54.840 -0.037 0.000 0.810 54 L CB 1.379 43.461 42.059 0.039 0.000 1.240 54 L HN -0.054 nan 8.230 nan 0.000 0.427 55 R N 1.194 121.465 120.500 -0.380 0.000 2.855 55 R HA 0.891 5.231 4.340 0.001 0.000 0.266 55 R C -0.515 175.233 176.300 -0.920 0.000 1.034 55 R CA -0.853 54.928 56.100 -0.532 0.000 0.944 55 R CB 2.191 32.232 30.300 -0.432 0.000 1.219 55 R HN 0.830 nan 8.270 nan 0.000 0.474 56 G N 0.415 108.885 108.800 -0.551 0.000 2.322 56 G HA2 0.233 4.193 3.960 0.001 0.000 0.295 56 G HA3 0.233 4.193 3.960 0.001 0.000 0.295 56 G C -1.685 173.135 174.900 -0.135 0.000 1.369 56 G CA -0.729 44.176 45.100 -0.325 0.000 0.821 56 G HN 0.155 nan 8.290 nan 0.000 0.536 57 K N 0.442 120.817 120.400 -0.041 0.000 2.156 57 K HA 0.581 4.901 4.320 0.001 0.000 0.254 57 K C 0.222 176.763 176.600 -0.099 0.000 0.950 57 K CA -0.616 55.642 56.287 -0.048 0.000 0.849 57 K CB 1.885 34.386 32.500 0.002 0.000 1.100 57 K HN 0.538 nan 8.250 nan 0.000 0.434 58 S N 0.715 116.366 115.700 -0.081 0.000 2.629 58 S HA 0.150 4.620 4.470 0.001 0.000 0.302 58 S C 1.116 175.695 174.600 -0.036 0.000 1.244 58 S CA 1.283 59.444 58.200 -0.065 0.000 1.098 58 S CB -0.731 62.454 63.200 -0.025 0.000 0.858 58 S HN 0.831 nan 8.310 nan 0.000 0.502 59 G N 4.245 113.027 108.800 -0.030 0.000 2.148 59 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 59 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 59 G C 0.426 175.341 174.900 0.025 0.000 0.981 59 G CA 0.677 45.783 45.100 0.010 0.000 0.670 59 G HN 0.738 nan 8.290 nan 0.000 0.528 60 Q N -0.721 119.093 119.800 0.023 0.000 2.164 60 Q HA 0.458 4.799 4.340 0.001 0.000 0.226 60 Q C 0.956 177.126 176.000 0.283 0.000 0.813 60 Q CA 0.361 56.233 55.803 0.115 0.000 0.978 60 Q CB 1.819 30.598 28.738 0.068 0.000 1.149 60 Q HN 1.641 nan 8.270 nan 0.000 0.489 61 G N 0.792 109.652 108.800 0.100 0.000 2.592 61 G HA2 -0.126 3.834 3.960 0.001 0.000 0.685 61 G HA3 -0.126 3.834 3.960 0.001 0.000 0.685 61 G C -1.567 173.283 174.900 -0.083 0.000 1.278 61 G CA -1.051 44.082 45.100 0.056 0.000 0.822 61 G HN 0.079 nan 8.290 nan 0.000 0.652 62 Y N 0.726 120.990 120.300 -0.061 0.000 2.320 62 Y HA 0.648 5.199 4.550 0.001 0.000 0.334 62 Y C 0.720 176.555 175.900 -0.109 0.000 1.055 62 Y CA -0.106 57.918 58.100 -0.126 0.000 1.143 62 Y CB 1.336 39.730 38.460 -0.110 0.000 1.193 62 Y HN 0.757 nan 8.280 nan 0.000 0.477 63 Y N 0.359 120.703 120.300 0.073 0.000 2.545 63 Y HA 0.794 5.345 4.550 0.001 0.000 0.348 63 Y C -1.677 174.256 175.900 0.054 0.000 1.002 63 Y CA -1.881 56.234 58.100 0.024 0.000 1.039 63 Y CB 0.815 39.323 38.460 0.080 0.000 1.271 63 Y HN 0.391 nan 8.280 nan 0.000 0.467 64 V N 2.127 122.186 119.914 0.243 0.000 2.628 64 V HA 0.386 4.506 4.120 0.001 0.000 0.306 64 V C -0.571 175.654 176.094 0.218 0.000 1.045 64 V CA -0.826 61.580 62.300 0.176 0.000 0.905 64 V CB 1.679 33.539 31.823 0.062 0.000 0.997 64 V HN 0.978 nan 8.190 nan 0.000 0.436 65 E N 5.626 125.957 120.200 0.218 0.000 2.324 65 E HA 0.406 4.756 4.350 0.001 0.000 0.271 65 E C -0.812 175.841 176.600 0.089 0.000 1.028 65 E CA -0.103 56.401 56.400 0.174 0.000 0.890 65 E CB 0.708 30.534 29.700 0.210 0.000 1.004 65 E HN 0.671 nan 8.360 nan 0.000 0.431 66 M N 2.392 122.025 119.600 0.055 0.000 2.619 66 M HA 0.303 4.784 4.480 0.001 0.000 0.297 66 M C -0.664 175.650 176.300 0.023 0.000 1.229 66 M CA -0.929 54.373 55.300 0.004 0.000 0.860 66 M CB 2.510 35.076 32.600 -0.056 0.000 1.741 66 M HN 0.509 nan 8.290 nan 0.000 0.462 67 T N -0.196 114.366 114.554 0.013 0.000 2.829 67 T HA 0.793 5.144 4.350 0.001 0.000 0.280 67 T C -0.597 174.123 174.700 0.033 0.000 0.999 67 T CA -0.810 61.305 62.100 0.025 0.000 0.983 67 T CB 1.292 70.174 68.868 0.023 0.000 0.968 67 T HN 0.619 nan 8.240 nan 0.000 0.446 68 V N -0.422 119.505 119.914 0.022 0.000 2.540 68 V HA 0.985 5.105 4.120 0.001 0.000 0.302 68 V C 0.552 176.703 176.094 0.095 0.000 1.035 68 V CA 0.131 62.431 62.300 0.000 0.000 0.873 68 V CB 0.448 32.114 31.823 -0.262 0.000 0.992 68 V HN 1.870 nan 8.190 nan 0.000 0.428 69 G N 3.264 112.151 108.800 0.144 0.000 2.685 69 G HA2 0.120 4.081 3.960 0.001 0.000 0.387 69 G HA3 0.120 4.081 3.960 0.001 0.000 0.387 69 G C -0.423 174.557 174.900 0.132 0.000 1.324 69 G CA -0.315 44.907 45.100 0.204 0.000 0.878 69 G HN 1.656 nan 8.290 nan 0.000 0.527 70 S N 2.329 118.103 115.700 0.123 0.000 2.707 70 S HA 0.696 5.167 4.470 0.001 0.000 0.303 70 S C -2.374 172.266 174.600 0.066 0.000 1.132 70 S CA -0.588 57.661 58.200 0.082 0.000 1.046 70 S CB 2.696 65.940 63.200 0.074 0.000 1.004 70 S HN 0.778 nan 8.310 nan 0.000 0.483 71 P HA 0.258 nan 4.420 nan 0.000 0.274 71 P C -2.834 174.498 177.300 0.052 0.000 1.231 71 P CA -1.621 61.505 63.100 0.042 0.000 0.790 71 P CB -0.669 31.046 31.700 0.026 0.000 0.951 72 P HA -0.035 nan 4.420 nan 0.000 0.258 72 P C -0.395 176.933 177.300 0.046 0.000 1.172 72 P CA 0.849 63.978 63.100 0.049 0.000 0.762 72 P CB 0.158 31.877 31.700 0.032 0.000 0.764 73 Q N 1.738 121.577 119.800 0.065 0.000 2.278 73 Q HA 0.299 4.640 4.340 0.001 0.000 0.257 73 Q C -0.022 176.002 176.000 0.040 0.000 0.928 73 Q CA -0.398 55.440 55.803 0.057 0.000 0.932 73 Q CB 1.070 29.875 28.738 0.112 0.000 1.221 73 Q HN 0.352 nan 8.270 nan 0.000 0.434 74 T N 3.824 118.393 114.554 0.025 0.000 2.806 74 T HA 0.546 4.897 4.350 0.001 0.000 0.290 74 T C -0.279 174.435 174.700 0.023 0.000 0.966 74 T CA -0.293 61.822 62.100 0.025 0.000 1.060 74 T CB 0.297 69.180 68.868 0.025 0.000 0.927 74 T HN 0.334 nan 8.240 nan 0.000 0.485 75 L N 3.267 124.509 121.223 0.032 0.000 2.434 75 L HA 0.449 4.790 4.340 0.001 0.000 0.260 75 L C -0.257 176.640 176.870 0.044 0.000 0.983 75 L CA -1.026 53.832 54.840 0.030 0.000 0.820 75 L CB 2.276 44.354 42.059 0.032 0.000 1.361 75 L HN 0.564 nan 8.230 nan 0.000 0.410 76 N N 2.859 121.562 118.700 0.004 0.000 2.434 76 N HA 0.539 5.279 4.740 0.001 0.000 0.272 76 N C -1.170 174.395 175.510 0.092 0.000 1.040 76 N CA -0.553 52.487 53.050 -0.017 0.000 0.956 76 N CB 1.334 39.560 38.487 -0.436 0.000 1.108 76 N HN 0.252 nan 8.380 nan 0.000 0.481 77 I N 3.021 123.691 120.570 0.167 0.000 2.439 77 I HA 0.183 4.353 4.170 0.001 0.000 0.285 77 I C -0.236 175.917 176.117 0.059 0.000 1.021 77 I CA -0.816 60.569 61.300 0.142 0.000 1.091 77 I CB 1.265 39.347 38.000 0.137 0.000 1.242 77 I HN 0.446 nan 8.210 nan 0.000 0.439 78 L N 7.729 128.848 121.223 -0.173 0.000 2.584 78 L HA 0.068 4.409 4.340 0.001 0.000 0.272 78 L C 0.004 176.734 176.870 -0.233 0.000 1.195 78 L CA 0.499 55.071 54.840 -0.446 0.000 0.920 78 L CB 0.530 41.884 42.059 -1.175 0.000 1.173 78 L HN 0.339 nan 8.230 nan 0.000 0.489 79 V N 5.288 125.109 119.914 -0.154 0.000 2.439 79 V HA 0.166 4.287 4.120 0.001 0.000 0.271 79 V C -0.125 175.880 176.094 -0.148 0.000 1.040 79 V CA -0.090 62.124 62.300 -0.142 0.000 1.002 79 V CB 0.823 32.577 31.823 -0.116 0.000 1.000 79 V HN 0.797 nan 8.190 nan 0.000 0.477 80 D N 3.086 123.406 120.400 -0.133 0.000 2.421 80 D HA 0.249 4.890 4.640 0.001 0.000 0.254 80 D C 0.968 177.248 176.300 -0.034 0.000 1.238 80 D CA -0.181 53.773 54.000 -0.076 0.000 0.919 80 D CB 1.679 42.446 40.800 -0.054 0.000 1.152 80 D HN 0.576 nan 8.370 nan 0.000 0.552 81 T N -0.244 114.296 114.554 -0.024 0.000 3.148 81 T HA 0.155 4.506 4.350 0.001 0.000 0.253 81 T C 1.614 176.455 174.700 0.236 0.000 1.134 81 T CA 0.325 62.467 62.100 0.070 0.000 1.051 81 T CB 0.280 69.076 68.868 -0.121 0.000 0.959 81 T HN 0.297 nan 8.240 nan 0.000 0.525 82 G N 1.031 109.936 108.800 0.175 0.000 3.042 82 G HA2 0.374 4.334 3.960 0.001 0.000 0.212 82 G HA3 0.374 4.334 3.960 0.001 0.000 0.212 82 G C 0.476 175.523 174.900 0.245 0.000 1.166 82 G CA 0.218 45.460 45.100 0.236 0.000 0.767 82 G HN 0.764 nan 8.290 nan 0.000 0.546 83 S N -1.949 113.855 115.700 0.174 0.000 2.720 83 S HA 0.655 5.126 4.470 0.001 0.000 0.287 83 S C 0.032 174.680 174.600 0.080 0.000 1.168 83 S CA -0.147 58.141 58.200 0.146 0.000 0.832 83 S CB 1.867 65.267 63.200 0.335 0.000 1.166 83 S HN -0.077 nan 8.310 nan 0.000 0.493 84 S N 0.104 115.845 115.700 0.069 0.000 2.847 84 S HA 0.368 4.839 4.470 0.001 0.000 0.254 84 S C -0.564 174.120 174.600 0.139 0.000 1.039 84 S CA -0.444 57.796 58.200 0.067 0.000 1.113 84 S CB -0.314 62.895 63.200 0.014 0.000 1.092 84 S HN 0.692 nan 8.310 nan 0.000 0.620 85 N N 1.484 120.302 118.700 0.196 0.000 2.421 85 N HA 0.447 5.188 4.740 0.001 0.000 0.285 85 N C -1.267 174.453 175.510 0.349 0.000 1.027 85 N CA -0.394 52.821 53.050 0.275 0.000 0.918 85 N CB 0.678 39.357 38.487 0.319 0.000 1.152 85 N HN 0.137 nan 8.380 nan 0.000 0.485 86 F N 2.718 122.754 119.950 0.144 0.000 2.390 86 F HA 0.670 5.198 4.527 0.001 0.000 0.361 86 F C -0.437 175.380 175.800 0.029 0.000 1.124 86 F CA -1.256 56.783 58.000 0.066 0.000 1.149 86 F CB -0.234 38.794 39.000 0.046 0.000 1.160 86 F HN 0.476 nan 8.300 nan 0.000 0.501 87 A N 5.733 128.351 122.820 -0.337 0.000 2.435 87 A HA 0.829 5.150 4.320 0.001 0.000 0.304 87 A C -1.455 175.801 177.584 -0.546 0.000 1.064 87 A CA -0.375 51.318 52.037 -0.572 0.000 0.727 87 A CB 1.594 20.093 19.000 -0.836 0.000 1.284 87 A HN 1.124 nan 8.150 nan 0.000 0.415 88 V N -0.589 119.034 119.914 -0.485 0.000 2.789 88 V HA 0.894 5.014 4.120 0.001 0.000 0.311 88 V C 0.423 176.494 176.094 -0.039 0.000 1.073 88 V CA -0.306 61.867 62.300 -0.211 0.000 0.921 88 V CB 1.184 32.842 31.823 -0.275 0.000 1.009 88 V HN 1.698 nan 8.190 nan 0.000 0.426 89 G N 1.823 110.721 108.800 0.163 0.000 2.225 89 G HA2 0.485 4.446 3.960 0.001 0.000 0.245 89 G HA3 0.485 4.446 3.960 0.001 0.000 0.245 89 G C 0.566 175.546 174.900 0.132 0.000 1.249 89 G CA 0.274 45.466 45.100 0.155 0.000 0.919 89 G HN 1.948 nan 8.290 nan 0.000 0.486 90 A N 1.606 124.460 122.820 0.056 0.000 2.635 90 A HA 0.779 5.100 4.320 0.001 0.000 0.279 90 A C 0.769 178.241 177.584 -0.186 0.000 1.122 90 A CA 0.784 52.869 52.037 0.079 0.000 0.965 90 A CB 0.240 19.278 19.000 0.064 0.000 1.221 90 A HN 1.795 nan 8.150 nan 0.000 0.566 91 A N 0.129 122.674 122.820 -0.459 0.000 2.572 91 A HA 0.761 5.081 4.320 0.001 0.000 0.295 91 A C -3.222 173.858 177.584 -0.840 0.000 1.072 91 A CA -1.601 50.031 52.037 -0.675 0.000 0.691 91 A CB 0.576 19.413 19.000 -0.272 0.000 1.291 91 A HN 0.011 nan 8.150 nan 0.000 0.404 92 P HA 0.143 nan 4.420 nan 0.000 0.263 92 P C -0.801 176.377 177.300 -0.203 0.000 1.175 92 P CA 0.853 63.707 63.100 -0.411 0.000 0.761 92 P CB 0.106 31.669 31.700 -0.228 0.000 0.794 93 H N 4.229 123.140 119.070 -0.264 0.000 2.954 93 H HA 0.172 4.729 4.556 0.001 0.000 0.361 93 H C -1.999 173.179 175.328 -0.249 0.000 1.122 93 H CA -1.854 54.039 56.048 -0.258 0.000 1.217 93 H CB 2.229 31.806 29.762 -0.309 0.000 1.776 93 H HN 0.182 nan 8.280 nan 0.000 0.533 94 P HA -0.135 nan 4.420 nan 0.000 0.218 94 P C 0.890 178.226 177.300 0.060 0.000 1.146 94 P CA 1.128 64.073 63.100 -0.259 0.000 0.820 94 P CB 0.068 31.490 31.700 -0.463 0.000 0.778 95 F N -1.412 118.573 119.950 0.058 0.000 2.727 95 F HA 0.251 4.778 4.527 0.001 0.000 0.302 95 F C 1.307 176.870 175.800 -0.395 0.000 1.097 95 F CA -0.865 57.056 58.000 -0.131 0.000 1.330 95 F CB -0.610 38.369 39.000 -0.034 0.000 1.084 95 F HN -0.187 nan 8.300 nan 0.000 0.578 96 L N 0.534 121.629 121.223 -0.213 0.000 2.282 96 L HA 0.290 4.631 4.340 0.001 0.000 0.288 96 L C 1.207 177.927 176.870 -0.249 0.000 1.033 96 L CA -0.450 54.190 54.840 -0.334 0.000 0.807 96 L CB 1.202 43.045 42.059 -0.359 0.000 1.209 96 L HN 0.068 nan 8.230 nan 0.000 0.423 97 H N 2.425 121.460 119.070 -0.059 0.000 2.563 97 H HA 0.244 4.801 4.556 0.001 0.000 0.264 97 H C 0.252 175.562 175.328 -0.029 0.000 0.957 97 H CA 0.287 56.316 56.048 -0.033 0.000 1.173 97 H CB 0.663 30.394 29.762 -0.051 0.000 1.420 97 H HN 0.475 nan 8.280 nan 0.000 0.551 98 R N -0.189 120.347 120.500 0.060 0.000 2.604 98 R HA 0.330 4.670 4.340 0.001 0.000 0.270 98 R C -1.787 174.548 176.300 0.058 0.000 1.052 98 R CA -0.718 55.382 56.100 0.001 0.000 0.902 98 R CB 1.965 32.261 30.300 -0.007 0.000 1.233 98 R HN 0.062 nan 8.270 nan 0.000 0.455 99 Y N 0.261 120.540 120.300 -0.036 0.000 2.670 99 Y HA 0.456 5.007 4.550 0.001 0.000 0.334 99 Y C -1.891 174.040 175.900 0.053 0.000 1.185 99 Y CA -1.441 56.646 58.100 -0.022 0.000 1.053 99 Y CB 0.694 39.117 38.460 -0.063 0.000 1.298 99 Y HN 0.510 nan 8.280 nan 0.000 0.459 100 Y N 2.946 123.322 120.300 0.125 0.000 2.436 100 Y HA 0.394 4.945 4.550 0.001 0.000 0.343 100 Y C -0.647 175.284 175.900 0.052 0.000 1.008 100 Y CA -0.887 57.226 58.100 0.022 0.000 1.241 100 Y CB 0.879 39.335 38.460 -0.005 0.000 1.153 100 Y HN 0.690 nan 8.280 nan 0.000 0.521 101 Q N 7.089 126.749 119.800 -0.233 0.000 2.430 101 Q HA 0.288 4.629 4.340 0.001 0.000 0.245 101 Q C 0.859 176.528 176.000 -0.552 0.000 1.021 101 Q CA -0.398 55.216 55.803 -0.315 0.000 0.867 101 Q CB 1.084 29.696 28.738 -0.210 0.000 1.210 101 Q HN 0.797 nan 8.270 nan 0.000 0.487 102 R N 1.264 121.288 120.500 -0.794 0.000 2.115 102 R HA -0.171 4.170 4.340 0.001 0.000 0.230 102 R C 2.146 178.118 176.300 -0.548 0.000 1.111 102 R CA 1.243 56.763 56.100 -0.967 0.000 0.976 102 R CB 0.116 29.633 30.300 -1.305 0.000 0.870 102 R HN 0.620 nan 8.270 nan 0.000 0.445 103 Q N 1.074 120.664 119.800 -0.351 0.000 2.291 103 Q HA -0.140 4.201 4.340 0.001 0.000 0.206 103 Q C 1.472 177.405 176.000 -0.112 0.000 0.976 103 Q CA 1.474 57.170 55.803 -0.178 0.000 0.875 103 Q CB -0.099 28.566 28.738 -0.122 0.000 0.927 103 Q HN 0.423 nan 8.270 nan 0.000 0.450 104 L N 1.176 122.321 121.223 -0.129 0.000 2.592 104 L HA 0.227 4.568 4.340 0.001 0.000 0.227 104 L C 0.816 177.670 176.870 -0.026 0.000 1.127 104 L CA -0.137 54.662 54.840 -0.069 0.000 0.884 104 L CB 0.396 42.411 42.059 -0.074 0.000 1.065 104 L HN 0.031 nan 8.230 nan 0.000 0.457 105 S N -0.892 114.796 115.700 -0.020 0.000 2.449 105 S HA 0.224 4.694 4.470 0.001 0.000 0.310 105 S C 1.073 175.736 174.600 0.105 0.000 1.096 105 S CA -0.407 57.835 58.200 0.069 0.000 1.095 105 S CB 1.553 64.843 63.200 0.148 0.000 1.007 105 S HN 0.258 nan 8.310 nan 0.000 0.474 106 S N 2.717 118.475 115.700 0.096 0.000 2.496 106 S HA -0.044 4.426 4.470 0.001 0.000 0.224 106 S C 1.315 175.981 174.600 0.110 0.000 0.996 106 S CA 0.879 59.133 58.200 0.090 0.000 0.927 106 S CB -0.669 62.567 63.200 0.061 0.000 0.774 106 S HN 0.867 nan 8.310 nan 0.000 0.524 107 T N -1.769 112.865 114.554 0.134 0.000 3.105 107 T HA 0.247 4.598 4.350 0.001 0.000 0.253 107 T C 0.104 174.899 174.700 0.158 0.000 1.047 107 T CA -0.639 61.534 62.100 0.121 0.000 0.944 107 T CB -0.743 68.188 68.868 0.104 0.000 1.016 107 T HN 0.428 nan 8.240 nan 0.000 0.544 108 Y N 3.060 123.411 120.300 0.085 0.000 2.425 108 Y HA 0.432 4.982 4.550 0.001 0.000 0.331 108 Y C 0.085 176.028 175.900 0.071 0.000 1.157 108 Y CA -1.023 57.136 58.100 0.100 0.000 1.372 108 Y CB 0.471 38.978 38.460 0.079 0.000 1.253 108 Y HN 0.049 nan 8.280 nan 0.000 0.536 109 R N 4.836 124.894 120.500 -0.737 0.000 2.476 109 R HA 0.177 4.518 4.340 0.001 0.000 0.305 109 R C -1.418 174.338 176.300 -0.906 0.000 0.965 109 R CA -1.030 54.679 56.100 -0.652 0.000 0.867 109 R CB 1.200 31.346 30.300 -0.255 0.000 1.176 109 R HN 0.659 nan 8.270 nan 0.000 0.447 110 D N 2.933 122.922 120.400 -0.685 0.000 2.390 110 D HA 0.051 4.691 4.640 0.001 0.000 0.249 110 D C 0.581 176.811 176.300 -0.117 0.000 1.144 110 D CA 0.081 53.923 54.000 -0.263 0.000 0.880 110 D CB 1.265 42.074 40.800 0.015 0.000 1.182 110 D HN 0.490 nan 8.370 nan 0.000 0.451 111 L N 3.568 124.769 121.223 -0.036 0.000 2.585 111 L HA 0.133 4.474 4.340 0.001 0.000 0.226 111 L C 1.232 178.115 176.870 0.022 0.000 1.113 111 L CA -0.199 54.639 54.840 -0.004 0.000 0.876 111 L CB 0.077 42.148 42.059 0.019 0.000 1.072 111 L HN 0.409 nan 8.230 nan 0.000 0.468 112 R N 1.074 121.596 120.500 0.038 0.000 3.875 112 R HA -0.160 4.181 4.340 0.001 0.000 0.321 112 R C -0.567 175.761 176.300 0.046 0.000 1.196 112 R CA 0.857 56.984 56.100 0.044 0.000 0.868 112 R CB -1.776 28.542 30.300 0.030 0.000 1.333 112 R HN 0.351 nan 8.270 nan 0.000 0.522 113 K N -0.624 119.810 120.400 0.057 0.000 2.324 113 K HA 0.516 4.836 4.320 0.001 0.000 0.253 113 K C 0.515 177.161 176.600 0.078 0.000 0.932 113 K CA -0.027 56.295 56.287 0.059 0.000 0.799 113 K CB 1.946 34.479 32.500 0.055 0.000 1.154 113 K HN 0.152 nan 8.250 nan 0.000 0.425 114 G N 0.693 109.538 108.800 0.074 0.000 2.537 114 G HA2 0.457 4.418 3.960 0.001 0.000 0.273 114 G HA3 0.457 4.418 3.960 0.001 0.000 0.273 114 G C -1.092 173.871 174.900 0.105 0.000 1.189 114 G CA -0.368 44.788 45.100 0.093 0.000 0.881 114 G HN 0.343 nan 8.290 nan 0.000 0.535 115 V N 0.762 120.762 119.914 0.144 0.000 2.932 115 V HA 0.676 4.797 4.120 0.001 0.000 0.307 115 V C -1.983 174.186 176.094 0.125 0.000 1.147 115 V CA -0.976 61.404 62.300 0.134 0.000 0.951 115 V CB 1.923 33.851 31.823 0.175 0.000 1.031 115 V HN 0.813 nan 8.190 nan 0.000 0.426 116 Y N 5.236 125.443 120.300 -0.155 0.000 2.376 116 Y HA 0.796 5.346 4.550 0.001 0.000 0.340 116 Y C -1.139 174.422 175.900 -0.566 0.000 0.965 116 Y CA -0.706 57.205 58.100 -0.316 0.000 1.078 116 Y CB 2.182 40.523 38.460 -0.199 0.000 1.193 116 Y HN 0.451 nan 8.280 nan 0.000 0.452 117 V N 8.788 127.714 119.914 -1.647 0.000 2.447 117 V HA 0.441 4.562 4.120 0.001 0.000 0.292 117 V C -2.528 172.517 176.094 -1.749 0.000 1.021 117 V CA -1.690 59.611 62.300 -1.666 0.000 0.850 117 V CB 1.579 32.339 31.823 -1.771 0.000 1.005 117 V HN 0.670 nan 8.190 nan 0.000 0.426 118 P HA 0.560 nan 4.420 nan 0.000 0.292 118 P C -1.580 175.303 177.300 -0.694 0.000 1.283 118 P CA -0.340 62.281 63.100 -0.799 0.000 0.835 118 P CB 1.223 32.697 31.700 -0.376 0.000 1.017 119 Y N -0.863 119.343 120.300 -0.157 0.000 2.693 119 Y HA 0.345 4.895 4.550 0.001 0.000 0.331 119 Y C 2.212 178.107 175.900 -0.008 0.000 1.092 119 Y CA -0.585 57.489 58.100 -0.043 0.000 1.131 119 Y CB 0.243 38.725 38.460 0.036 0.000 1.318 119 Y HN 0.144 nan 8.280 nan 0.000 0.510 120 T N -0.233 114.439 114.554 0.197 0.000 2.746 120 T HA -0.202 4.149 4.350 0.001 0.000 0.267 120 T C 1.368 176.130 174.700 0.103 0.000 1.039 120 T CA 2.116 64.277 62.100 0.101 0.000 1.142 120 T CB -0.167 68.737 68.868 0.060 0.000 0.866 120 T HN 0.730 nan 8.240 nan 0.000 0.444 121 Q N 0.109 119.989 119.800 0.132 0.000 2.281 121 Q HA 0.439 4.780 4.340 0.001 0.000 0.215 121 Q C 0.725 176.820 176.000 0.159 0.000 0.867 121 Q CA -0.109 55.764 55.803 0.117 0.000 0.940 121 Q CB 0.810 29.598 28.738 0.084 0.000 1.111 121 Q HN 0.404 nan 8.270 nan 0.000 0.513 122 G N 0.710 109.649 108.800 0.233 0.000 2.600 122 G HA2 0.537 4.498 3.960 0.001 0.000 0.293 122 G HA3 0.537 4.498 3.960 0.001 0.000 0.293 122 G C -2.060 173.030 174.900 0.316 0.000 1.408 122 G CA -0.931 44.340 45.100 0.285 0.000 0.782 122 G HN 0.160 nan 8.290 nan 0.000 0.482 123 K N -0.950 119.589 120.400 0.231 0.000 2.568 123 K HA 0.589 4.909 4.320 0.001 0.000 0.273 123 K C -1.437 175.130 176.600 -0.055 0.000 0.951 123 K CA -1.060 55.191 56.287 -0.059 0.000 0.854 123 K CB 2.360 34.794 32.500 -0.110 0.000 1.424 123 K HN 0.943 nan 8.250 nan 0.000 0.427 124 W N 0.971 122.091 121.300 -0.301 0.000 3.062 124 W HA 0.532 5.192 4.660 0.001 0.000 0.336 124 W C -1.312 175.106 176.519 -0.169 0.000 1.224 124 W CA -0.771 56.418 57.345 -0.260 0.000 1.159 124 W CB 1.064 30.215 29.460 -0.515 0.000 1.454 124 W HN 0.871 nan 8.180 nan 0.000 0.569 125 E N 1.196 121.629 120.200 0.389 0.000 2.336 125 E HA 0.868 5.218 4.350 0.001 0.000 0.267 125 E C -0.486 176.387 176.600 0.455 0.000 0.906 125 E CA -0.881 55.756 56.400 0.395 0.000 0.781 125 E CB 2.680 32.550 29.700 0.285 0.000 1.261 125 E HN 0.764 nan 8.360 nan 0.000 0.436 126 G N 0.654 109.684 108.800 0.383 0.000 2.490 126 G HA2 0.331 4.291 3.960 0.001 0.000 0.308 126 G HA3 0.331 4.291 3.960 0.001 0.000 0.308 126 G C -1.588 173.427 174.900 0.190 0.000 1.286 126 G CA -0.844 44.398 45.100 0.237 0.000 0.825 126 G HN 0.509 nan 8.290 nan 0.000 0.479 127 E N 0.026 120.311 120.200 0.142 0.000 2.176 127 E HA 0.503 4.853 4.350 0.001 0.000 0.267 127 E C -0.462 176.231 176.600 0.155 0.000 0.893 127 E CA -0.529 55.953 56.400 0.138 0.000 0.761 127 E CB 2.557 32.330 29.700 0.121 0.000 1.133 127 E HN 0.293 nan 8.360 nan 0.000 0.409 128 L N 2.196 123.507 121.223 0.146 0.000 2.417 128 L HA 0.610 4.950 4.340 0.001 0.000 0.268 128 L C 0.713 177.666 176.870 0.138 0.000 1.158 128 L CA 0.081 55.005 54.840 0.140 0.000 0.819 128 L CB 0.820 42.947 42.059 0.114 0.000 1.112 128 L HN 0.723 nan 8.230 nan 0.000 0.458 129 G N 0.368 109.250 108.800 0.136 0.000 2.488 129 G HA2 0.550 4.511 3.960 0.001 0.000 0.301 129 G HA3 0.550 4.511 3.960 0.001 0.000 0.301 129 G C -1.301 173.645 174.900 0.076 0.000 1.339 129 G CA -0.174 44.964 45.100 0.063 0.000 0.803 129 G HN 0.565 nan 8.290 nan 0.000 0.482 130 T N -1.776 112.778 114.554 -0.001 0.000 2.893 130 T HA 0.773 5.123 4.350 0.001 0.000 0.291 130 T C -1.463 173.299 174.700 0.104 0.000 1.028 130 T CA -0.660 61.481 62.100 0.067 0.000 0.995 130 T CB 2.886 71.773 68.868 0.033 0.000 1.051 130 T HN 0.622 nan 8.240 nan 0.000 0.470 131 D N 0.292 120.792 120.400 0.167 0.000 2.639 131 D HA 0.340 4.981 4.640 0.001 0.000 0.271 131 D C -0.852 175.544 176.300 0.161 0.000 1.254 131 D CA -0.694 53.423 54.000 0.196 0.000 0.810 131 D CB 1.954 42.943 40.800 0.315 0.000 1.351 131 D HN 0.663 nan 8.370 nan 0.000 0.427 132 L N 1.086 122.394 121.223 0.143 0.000 2.367 132 L HA 0.426 4.767 4.340 0.001 0.000 0.275 132 L C -0.180 176.765 176.870 0.124 0.000 1.129 132 L CA -0.418 54.492 54.840 0.116 0.000 0.839 132 L CB 0.934 43.048 42.059 0.092 0.000 1.133 132 L HN 0.069 nan 8.230 nan 0.000 0.453 133 V N 2.300 122.294 119.914 0.133 0.000 2.656 133 V HA 0.540 4.661 4.120 0.001 0.000 0.307 133 V C -0.270 175.890 176.094 0.110 0.000 1.051 133 V CA -0.453 61.923 62.300 0.127 0.000 0.893 133 V CB 2.117 34.037 31.823 0.162 0.000 0.999 133 V HN 0.830 nan 8.190 nan 0.000 0.426 134 S N 3.770 119.505 115.700 0.058 0.000 2.569 134 S HA 0.736 5.206 4.470 0.001 0.000 0.280 134 S C -0.782 173.825 174.600 0.011 0.000 1.111 134 S CA -0.555 57.674 58.200 0.049 0.000 0.887 134 S CB 1.982 65.201 63.200 0.032 0.000 1.095 134 S HN 0.558 nan 8.310 nan 0.000 0.476 135 I N 2.899 123.485 120.570 0.026 0.000 2.405 135 I HA 0.288 4.459 4.170 0.001 0.000 0.280 135 I C -1.952 174.160 176.117 -0.008 0.000 1.027 135 I CA -2.216 59.090 61.300 0.010 0.000 1.161 135 I CB 1.633 39.655 38.000 0.036 0.000 1.300 135 I HN 0.395 nan 8.210 nan 0.000 0.463 136 P HA -0.197 nan 4.420 nan 0.000 0.216 136 P C 0.622 177.706 177.300 -0.359 0.000 1.154 136 P CA 1.620 64.585 63.100 -0.224 0.000 0.865 136 P CB 0.041 31.568 31.700 -0.290 0.000 0.789 137 H N -1.509 117.596 119.070 0.058 0.000 2.539 137 H HA 0.475 5.032 4.556 0.001 0.000 0.293 137 H C 1.055 176.432 175.328 0.080 0.000 1.156 137 H CA 0.051 56.139 56.048 0.067 0.000 1.012 137 H CB -0.074 29.726 29.762 0.063 0.000 1.600 137 H HN 0.119 nan 8.280 nan 0.000 0.538 138 G N 1.156 110.032 108.800 0.127 0.000 3.257 138 G HA2 0.335 4.296 3.960 0.001 0.000 0.205 138 G HA3 0.335 4.296 3.960 0.001 0.000 0.205 138 G C -2.481 172.496 174.900 0.128 0.000 1.234 138 G CA -1.216 43.967 45.100 0.138 0.000 0.918 138 G HN -0.030 nan 8.290 nan 0.000 0.602 139 P HA 0.155 nan 4.420 nan 0.000 0.274 139 P C -0.782 176.559 177.300 0.068 0.000 1.231 139 P CA -0.381 62.785 63.100 0.109 0.000 0.790 139 P CB 0.961 32.725 31.700 0.105 0.000 0.951 140 N N 1.486 120.219 118.700 0.055 0.000 3.178 140 N HA 0.215 4.956 4.740 0.001 0.000 0.300 140 N C -0.597 174.930 175.510 0.029 0.000 1.242 140 N CA -0.228 52.842 53.050 0.034 0.000 1.192 140 N CB -0.998 37.506 38.487 0.028 0.000 1.463 140 N HN 0.201 nan 8.380 nan 0.000 0.539 141 V N -1.821 118.110 119.914 0.028 0.000 3.078 141 V HA 0.735 4.856 4.120 0.001 0.000 0.311 141 V C -0.153 175.954 176.094 0.020 0.000 1.138 141 V CA -0.814 61.495 62.300 0.016 0.000 1.007 141 V CB 1.832 33.653 31.823 -0.003 0.000 1.045 141 V HN 0.097 nan 8.190 nan 0.000 0.432 142 T N 2.263 116.825 114.554 0.013 0.000 2.848 142 T HA 0.753 5.104 4.350 0.001 0.000 0.285 142 T C -0.484 174.222 174.700 0.009 0.000 0.995 142 T CA -0.384 61.732 62.100 0.026 0.000 0.970 142 T CB 1.456 70.343 68.868 0.030 0.000 0.976 142 T HN 1.512 nan 8.240 nan 0.000 0.441 143 V N 1.191 121.119 119.914 0.024 0.000 2.823 143 V HA 0.718 4.839 4.120 0.001 0.000 0.312 143 V C -0.273 175.844 176.094 0.038 0.000 1.072 143 V CA -1.544 60.748 62.300 -0.014 0.000 0.937 143 V CB 1.880 33.630 31.823 -0.121 0.000 1.013 143 V HN 0.841 nan 8.190 nan 0.000 0.430 144 R N 2.286 122.797 120.500 0.020 0.000 2.248 144 R HA 0.734 5.075 4.340 0.001 0.000 0.328 144 R C -0.170 176.166 176.300 0.061 0.000 1.067 144 R CA 0.460 56.591 56.100 0.052 0.000 0.924 144 R CB 0.573 30.892 30.300 0.033 0.000 1.013 144 R HN 1.216 nan 8.270 nan 0.000 0.454 145 A N 4.156 127.059 122.820 0.138 0.000 2.423 145 A HA 0.429 4.749 4.320 0.001 0.000 0.304 145 A C -0.992 176.728 177.584 0.226 0.000 1.104 145 A CA -1.067 51.083 52.037 0.189 0.000 0.757 145 A CB 1.239 20.448 19.000 0.347 0.000 1.313 145 A HN 0.773 nan 8.150 nan 0.000 0.423 146 N N 0.585 119.420 118.700 0.224 0.000 2.497 146 N HA 0.343 5.084 4.740 0.001 0.000 0.268 146 N C -0.912 174.766 175.510 0.280 0.000 1.171 146 N CA 0.666 53.842 53.050 0.210 0.000 0.948 146 N CB 0.553 39.145 38.487 0.174 0.000 1.069 146 N HN 0.506 nan 8.380 nan 0.000 0.460 147 I N 0.920 121.596 120.570 0.177 0.000 2.498 147 I HA 0.358 4.529 4.170 0.001 0.000 0.290 147 I C -0.185 175.949 176.117 0.029 0.000 1.032 147 I CA -1.047 60.264 61.300 0.020 0.000 1.073 147 I CB 1.946 39.906 38.000 -0.067 0.000 1.251 147 I HN 0.354 nan 8.210 nan 0.000 0.426 148 A N 4.975 127.750 122.820 -0.073 0.000 2.260 148 A HA 0.761 5.081 4.320 0.001 0.000 0.312 148 A C 0.211 177.703 177.584 -0.154 0.000 1.321 148 A CA -0.493 51.527 52.037 -0.028 0.000 0.928 148 A CB 0.543 19.583 19.000 0.066 0.000 1.158 148 A HN 0.807 nan 8.150 nan 0.000 0.542 149 A N 4.075 126.900 122.820 0.009 0.000 2.437 149 A HA 0.499 4.820 4.320 0.001 0.000 0.303 149 A C 0.172 177.727 177.584 -0.048 0.000 1.324 149 A CA -0.272 51.784 52.037 0.031 0.000 0.983 149 A CB -0.640 18.430 19.000 0.117 0.000 1.142 149 A HN 0.772 nan 8.150 nan 0.000 0.541 150 I N 3.551 124.020 120.570 -0.168 0.000 2.581 150 I HA -0.008 4.163 4.170 0.001 0.000 0.285 150 I C 1.660 177.780 176.117 0.004 0.000 1.129 150 I CA 0.435 61.640 61.300 -0.159 0.000 1.397 150 I CB 0.702 38.520 38.000 -0.304 0.000 1.399 150 I HN 0.844 nan 8.210 nan 0.000 0.537 151 T N 1.487 116.077 114.554 0.059 0.000 3.042 151 T HA 0.251 4.601 4.350 0.001 0.000 0.245 151 T C 0.568 175.322 174.700 0.091 0.000 1.029 151 T CA 0.041 62.173 62.100 0.053 0.000 1.120 151 T CB 0.266 69.165 68.868 0.051 0.000 0.917 151 T HN 0.548 nan 8.240 nan 0.000 0.467 152 E N 0.560 120.848 120.200 0.147 0.000 2.383 152 E HA 0.613 4.964 4.350 0.001 0.000 0.275 152 E C -1.459 175.275 176.600 0.224 0.000 0.918 152 E CA -0.832 55.671 56.400 0.172 0.000 0.764 152 E CB 2.489 32.268 29.700 0.131 0.000 1.252 152 E HN 0.410 nan 8.360 nan 0.000 0.449 153 S N 0.878 116.723 115.700 0.242 0.000 2.547 153 S HA 0.582 5.052 4.470 0.001 0.000 0.270 153 S C -1.733 173.013 174.600 0.244 0.000 1.150 153 S CA -1.022 57.324 58.200 0.244 0.000 0.850 153 S CB 2.018 65.343 63.200 0.207 0.000 1.118 153 S HN 0.474 nan 8.310 nan 0.000 0.461 154 D N 0.433 120.970 120.400 0.228 0.000 2.575 154 D HA 0.444 5.084 4.640 0.001 0.000 0.250 154 D C -0.648 175.788 176.300 0.227 0.000 1.279 154 D CA -0.410 53.713 54.000 0.206 0.000 0.925 154 D CB 0.749 41.645 40.800 0.159 0.000 1.261 154 D HN 0.728 nan 8.370 nan 0.000 0.567 155 K N 2.072 122.613 120.400 0.235 0.000 3.160 155 K HA -0.259 4.061 4.320 0.001 0.000 0.280 155 K C 0.200 176.947 176.600 0.245 0.000 1.154 155 K CA 0.673 57.096 56.287 0.227 0.000 0.822 155 K CB -1.406 31.201 32.500 0.177 0.000 1.239 155 K HN 0.470 nan 8.250 nan 0.000 0.489 156 F N 0.543 120.532 119.950 0.066 0.000 2.208 156 F HA 0.219 4.747 4.527 0.001 0.000 0.282 156 F C 0.686 176.447 175.800 -0.066 0.000 1.071 156 F CA 0.230 58.209 58.000 -0.035 0.000 1.228 156 F CB 0.247 39.156 39.000 -0.151 0.000 1.088 156 F HN -0.089 nan 8.300 nan 0.000 0.512 157 F N 2.261 122.180 119.950 -0.053 0.000 2.518 157 F HA 0.257 4.785 4.527 0.001 0.000 0.359 157 F C 0.145 175.854 175.800 -0.153 0.000 1.118 157 F CA -0.282 57.500 58.000 -0.363 0.000 1.287 157 F CB -0.096 38.690 39.000 -0.356 0.000 1.132 157 F HN -0.207 nan 8.300 nan 0.000 0.587 158 I N 2.558 122.943 120.570 -0.308 0.000 2.377 158 I HA 0.195 4.366 4.170 0.001 0.000 0.293 158 I C -0.130 175.674 176.117 -0.523 0.000 0.987 158 I CA -0.983 60.136 61.300 -0.302 0.000 1.185 158 I CB 1.475 39.337 38.000 -0.229 0.000 1.341 158 I HN 0.465 nan 8.210 nan 0.000 0.455 159 N N 4.064 122.232 118.700 -0.887 0.000 2.475 159 N HA 0.252 4.992 4.740 0.001 0.000 0.267 159 N C 0.839 176.062 175.510 -0.479 0.000 1.169 159 N CA 1.355 53.809 53.050 -0.994 0.000 0.947 159 N CB 0.757 38.376 38.487 -1.447 0.000 1.061 159 N HN 0.854 nan 8.380 nan 0.000 0.466 160 G N 1.770 110.373 108.800 -0.329 0.000 2.143 160 G HA2 -0.321 3.640 3.960 0.001 0.000 0.249 160 G HA3 -0.321 3.640 3.960 0.001 0.000 0.249 160 G C 0.962 175.773 174.900 -0.148 0.000 0.981 160 G CA 0.820 45.819 45.100 -0.168 0.000 0.665 160 G HN 0.841 nan 8.290 nan 0.000 0.528 161 S N -0.331 115.214 115.700 -0.258 0.000 2.461 161 S HA 0.062 4.533 4.470 0.001 0.000 0.228 161 S C 1.408 175.942 174.600 -0.110 0.000 1.005 161 S CA 1.304 59.382 58.200 -0.203 0.000 0.942 161 S CB -0.145 62.775 63.200 -0.466 0.000 0.776 161 S HN 1.540 nan 8.310 nan 0.000 0.514 162 N N 0.220 118.780 118.700 -0.233 0.000 2.965 162 N HA -0.116 4.625 4.740 0.001 0.000 0.232 162 N C -0.390 174.870 175.510 -0.416 0.000 0.913 162 N CA 1.473 54.393 53.050 -0.217 0.000 0.981 162 N CB -1.815 36.633 38.487 -0.066 0.000 1.077 162 N HN 0.881 nan 8.380 nan 0.000 0.589 163 W N -0.162 120.937 121.300 -0.334 0.000 2.570 163 W HA 0.701 5.362 4.660 0.001 0.000 0.337 163 W C 0.110 176.568 176.519 -0.103 0.000 1.067 163 W CA -0.564 56.595 57.345 -0.309 0.000 1.229 163 W CB 0.587 29.937 29.460 -0.183 0.000 1.355 163 W HN -0.047 nan 8.180 nan 0.000 0.555 164 E N 1.543 121.886 120.200 0.239 0.000 2.601 164 E HA 0.333 4.684 4.350 0.001 0.000 0.219 164 E C 0.610 177.472 176.600 0.437 0.000 0.964 164 E CA 0.040 56.539 56.400 0.166 0.000 1.050 164 E CB 1.445 31.150 29.700 0.008 0.000 1.068 164 E HN 0.644 nan 8.360 nan 0.000 0.496 165 G N 0.110 109.223 108.800 0.522 0.000 2.663 165 G HA2 0.651 4.612 3.960 0.001 0.000 0.299 165 G HA3 0.651 4.612 3.960 0.001 0.000 0.299 165 G C -1.762 173.295 174.900 0.262 0.000 1.372 165 G CA -0.702 44.614 45.100 0.360 0.000 0.781 165 G HN 0.056 nan 8.290 nan 0.000 0.491 166 I N -0.323 120.347 120.570 0.167 0.000 2.607 166 I HA 0.592 4.763 4.170 0.001 0.000 0.290 166 I C -1.695 174.544 176.117 0.203 0.000 1.129 166 I CA -1.058 60.305 61.300 0.104 0.000 1.042 166 I CB 2.062 40.193 38.000 0.218 0.000 1.242 166 I HN 0.444 nan 8.210 nan 0.000 0.421 167 L N 8.032 129.319 121.223 0.106 0.000 2.283 167 L HA 0.653 4.994 4.340 0.001 0.000 0.281 167 L C 0.092 176.983 176.870 0.036 0.000 1.033 167 L CA -0.024 54.868 54.840 0.086 0.000 0.848 167 L CB 0.980 42.962 42.059 -0.129 0.000 1.226 167 L HN 0.641 nan 8.230 nan 0.000 0.429 168 G N 5.301 114.180 108.800 0.132 0.000 2.365 168 G HA2 0.391 4.351 3.960 0.001 0.000 0.293 168 G HA3 0.391 4.351 3.960 0.001 0.000 0.293 168 G C 0.411 175.337 174.900 0.045 0.000 1.128 168 G CA -0.374 44.792 45.100 0.109 0.000 0.971 168 G HN 0.733 nan 8.290 nan 0.000 0.422 169 L N 1.980 123.184 121.223 -0.032 0.000 2.640 169 L HA 0.272 4.613 4.340 0.001 0.000 0.230 169 L C 1.864 178.736 176.870 0.002 0.000 1.123 169 L CA -0.119 54.652 54.840 -0.116 0.000 0.900 169 L CB 0.029 41.815 42.059 -0.455 0.000 1.146 169 L HN 0.583 nan 8.230 nan 0.000 0.484 170 A N -0.855 121.943 122.820 -0.037 0.000 2.275 170 A HA 0.408 4.728 4.320 0.001 0.000 0.282 170 A C -0.706 176.666 177.584 -0.353 0.000 1.275 170 A CA -0.141 51.687 52.037 -0.348 0.000 0.842 170 A CB 0.020 18.875 19.000 -0.241 0.000 1.280 170 A HN 0.088 nan 8.150 nan 0.000 0.508 171 Y N -1.582 118.594 120.300 -0.205 0.000 2.316 171 Y HA 0.416 4.967 4.550 0.001 0.000 0.324 171 Y C 1.663 177.539 175.900 -0.040 0.000 1.267 171 Y CA 0.251 58.303 58.100 -0.080 0.000 1.311 171 Y CB 0.927 39.344 38.460 -0.072 0.000 1.267 171 Y HN 0.686 nan 8.280 nan 0.000 0.516 172 A N 0.982 123.908 122.820 0.177 0.000 1.958 172 A HA -0.302 4.018 4.320 0.001 0.000 0.221 172 A C 2.032 179.661 177.584 0.076 0.000 1.178 172 A CA 2.144 54.244 52.037 0.105 0.000 0.642 172 A CB -0.878 18.182 19.000 0.100 0.000 0.816 172 A HN 0.981 nan 8.150 nan 0.000 0.453 173 E N 0.111 120.368 120.200 0.094 0.000 2.169 173 E HA -0.224 4.126 4.350 0.001 0.000 0.202 173 E C 1.514 178.145 176.600 0.053 0.000 1.016 173 E CA 1.801 58.247 56.400 0.077 0.000 0.817 173 E CB -0.332 29.434 29.700 0.110 0.000 0.736 173 E HN 0.849 nan 8.360 nan 0.000 0.462 174 I N -2.513 118.052 120.570 -0.009 0.000 3.904 174 I HA 0.408 4.578 4.170 0.001 0.000 0.333 174 I C 0.438 176.505 176.117 -0.083 0.000 1.361 174 I CA -0.536 60.700 61.300 -0.106 0.000 1.116 174 I CB 0.416 38.171 38.000 -0.409 0.000 1.028 174 I HN -0.054 nan 8.210 nan 0.000 0.398 175 A N 2.140 124.946 122.820 -0.023 0.000 2.440 175 A HA 0.517 4.838 4.320 0.001 0.000 0.251 175 A C 0.128 177.703 177.584 -0.016 0.000 1.089 175 A CA -0.257 51.779 52.037 -0.001 0.000 0.779 175 A CB 0.306 19.331 19.000 0.042 0.000 1.022 175 A HN 0.337 nan 8.150 nan 0.000 0.492 176 R N 2.382 122.861 120.500 -0.036 0.000 2.474 176 R HA 0.361 4.702 4.340 0.001 0.000 0.295 176 R C -2.257 174.047 176.300 0.006 0.000 0.980 176 R CA -2.332 53.738 56.100 -0.050 0.000 0.934 176 R CB 0.576 30.783 30.300 -0.155 0.000 1.101 176 R HN 0.429 nan 8.270 nan 0.000 0.469 177 P HA -0.066 nan 4.420 nan 0.000 0.220 177 P C -0.597 176.709 177.300 0.009 0.000 1.152 177 P CA 1.036 64.142 63.100 0.011 0.000 0.812 177 P CB 0.389 32.105 31.700 0.027 0.000 0.792 178 D N -3.174 117.237 120.400 0.018 0.000 2.759 178 D HA 0.096 4.737 4.640 0.001 0.000 0.321 178 D C -0.161 176.155 176.300 0.027 0.000 1.267 178 D CA -0.687 53.324 54.000 0.019 0.000 0.933 178 D CB -0.324 40.488 40.800 0.019 0.000 1.431 178 D HN -0.231 nan 8.370 nan 0.000 0.504 179 D N -0.662 119.755 120.400 0.028 0.000 2.378 179 D HA -0.112 4.528 4.640 0.001 0.000 0.227 179 D C 1.319 177.642 176.300 0.039 0.000 1.012 179 D CA 0.854 54.876 54.000 0.036 0.000 0.905 179 D CB -0.381 40.440 40.800 0.035 0.000 0.895 179 D HN 0.298 nan 8.370 nan 0.000 0.532 180 S N -0.249 115.472 115.700 0.034 0.000 2.461 180 S HA -0.047 4.424 4.470 0.001 0.000 0.228 180 S C 1.027 175.653 174.600 0.043 0.000 1.005 180 S CA -0.480 57.740 58.200 0.034 0.000 0.942 180 S CB -0.593 62.624 63.200 0.027 0.000 0.776 180 S HN 0.200 nan 8.310 nan 0.000 0.514 181 L N 3.367 124.620 121.223 0.051 0.000 2.536 181 L HA 0.281 4.622 4.340 0.001 0.000 0.282 181 L C 0.323 177.239 176.870 0.076 0.000 1.147 181 L CA 0.107 54.987 54.840 0.067 0.000 0.936 181 L CB -0.366 41.740 42.059 0.077 0.000 1.279 181 L HN 0.299 nan 8.230 nan 0.000 0.461 182 E N 6.349 126.590 120.200 0.070 0.000 2.493 182 E HA 0.054 4.405 4.350 0.001 0.000 0.255 182 E C -2.107 174.551 176.600 0.097 0.000 0.999 182 E CA -1.434 55.007 56.400 0.068 0.000 0.934 182 E CB 0.565 30.291 29.700 0.043 0.000 0.940 182 E HN 0.419 nan 8.360 nan 0.000 0.473 183 P HA -0.047 nan 4.420 nan 0.000 0.272 183 P C 0.050 177.432 177.300 0.137 0.000 1.230 183 P CA -0.163 63.023 63.100 0.143 0.000 0.788 183 P CB 0.384 32.156 31.700 0.120 0.000 0.949 184 F N 1.633 121.608 119.950 0.043 0.000 2.091 184 F HA -0.241 4.287 4.527 0.001 0.000 0.299 184 F C 1.929 177.705 175.800 -0.040 0.000 1.103 184 F CA 1.615 59.585 58.000 -0.050 0.000 1.228 184 F CB -0.717 38.147 39.000 -0.227 0.000 0.984 184 F HN 0.214 nan 8.300 nan 0.000 0.477 185 F N 1.237 121.071 119.950 -0.193 0.000 2.259 185 F HA -0.097 4.431 4.527 0.001 0.000 0.298 185 F C 1.927 177.598 175.800 -0.216 0.000 1.088 185 F CA 1.859 59.701 58.000 -0.263 0.000 1.358 185 F CB -0.597 38.353 39.000 -0.084 0.000 1.040 185 F HN -0.013 nan 8.300 nan 0.000 0.505 186 D N -0.724 119.672 120.400 -0.006 0.000 2.117 186 D HA -0.166 4.474 4.640 0.001 0.000 0.197 186 D C 2.389 178.587 176.300 -0.171 0.000 0.987 186 D CA 1.655 55.632 54.000 -0.038 0.000 0.829 186 D CB -0.368 40.459 40.800 0.043 0.000 0.961 186 D HN 0.152 nan 8.370 nan 0.000 0.460 187 S N 0.261 115.825 115.700 -0.228 0.000 2.368 187 S HA -0.133 4.338 4.470 0.001 0.000 0.225 187 S C 1.814 176.178 174.600 -0.392 0.000 1.030 187 S CA 0.418 58.460 58.200 -0.264 0.000 0.999 187 S CB -0.356 62.704 63.200 -0.233 0.000 0.844 187 S HN 0.173 nan 8.310 nan 0.000 0.459 188 L N 1.995 122.824 121.223 -0.656 0.000 1.989 188 L HA -0.084 4.257 4.340 0.001 0.000 0.211 188 L C 2.235 178.803 176.870 -0.502 0.000 1.071 188 L CA 1.657 56.085 54.840 -0.686 0.000 0.749 188 L CB -0.700 40.754 42.059 -1.010 0.000 0.890 188 L HN 0.137 nan 8.230 nan 0.000 0.431 189 V N -0.457 119.141 119.914 -0.528 0.000 2.343 189 V HA -0.301 3.820 4.120 0.001 0.000 0.247 189 V C 2.607 178.568 176.094 -0.221 0.000 1.051 189 V CA 2.046 64.145 62.300 -0.335 0.000 1.036 189 V CB -0.669 31.009 31.823 -0.241 0.000 0.654 189 V HN 0.447 nan 8.190 nan 0.000 0.451 190 K N -0.504 119.777 120.400 -0.199 0.000 2.097 190 K HA -0.155 4.166 4.320 0.001 0.000 0.205 190 K C 2.197 178.695 176.600 -0.171 0.000 1.050 190 K CA 1.389 57.588 56.287 -0.147 0.000 0.938 190 K CB -0.082 32.353 32.500 -0.109 0.000 0.718 190 K HN 0.538 nan 8.250 nan 0.000 0.442 191 Q N -0.280 119.403 119.800 -0.195 0.000 2.402 191 Q HA -0.009 4.332 4.340 0.001 0.000 0.206 191 Q C 0.697 176.574 176.000 -0.206 0.000 0.919 191 Q CA 0.705 56.403 55.803 -0.175 0.000 0.923 191 Q CB 0.848 29.497 28.738 -0.149 0.000 1.048 191 Q HN 0.299 nan 8.270 nan 0.000 0.515 192 T N -3.893 110.515 114.554 -0.243 0.000 2.773 192 T HA 0.293 4.644 4.350 0.001 0.000 0.278 192 T C -0.103 174.410 174.700 -0.311 0.000 1.011 192 T CA -0.756 61.206 62.100 -0.231 0.000 1.014 192 T CB 0.955 69.741 68.868 -0.137 0.000 1.293 192 T HN 0.042 nan 8.240 nan 0.000 0.554 193 H N -1.014 118.032 119.070 -0.040 0.000 2.505 193 H HA 0.482 5.038 4.556 0.001 0.000 0.289 193 H C 0.066 175.393 175.328 -0.002 0.000 1.052 193 H CA -0.303 55.734 56.048 -0.018 0.000 1.156 193 H CB 0.096 29.855 29.762 -0.004 0.000 1.507 193 H HN 0.255 nan 8.280 nan 0.000 0.548 194 V N 3.415 123.352 119.914 0.038 0.000 2.485 194 V HA 0.022 4.143 4.120 0.001 0.000 0.287 194 V C -1.764 174.359 176.094 0.049 0.000 1.022 194 V CA -1.400 60.925 62.300 0.042 0.000 1.067 194 V CB 0.467 32.261 31.823 -0.049 0.000 0.967 194 V HN 0.232 nan 8.190 nan 0.000 0.479 195 P HA 0.049 nan 4.420 nan 0.000 0.268 195 P C -0.032 177.385 177.300 0.195 0.000 1.208 195 P CA -0.250 62.937 63.100 0.146 0.000 0.777 195 P CB 0.330 32.133 31.700 0.171 0.000 0.875 196 N N 2.343 121.164 118.700 0.201 0.000 3.254 196 N HA 0.184 4.925 4.740 0.001 0.000 0.308 196 N C -0.838 174.877 175.510 0.341 0.000 1.281 196 N CA -0.046 53.200 53.050 0.328 0.000 1.212 196 N CB -1.253 37.377 38.487 0.239 0.000 1.478 196 N HN 0.325 nan 8.380 nan 0.000 0.548 197 L N -1.437 120.016 121.223 0.383 0.000 2.582 197 L HA 0.752 5.092 4.340 0.001 0.000 0.257 197 L C -1.544 175.448 176.870 0.202 0.000 0.974 197 L CA -1.216 53.713 54.840 0.149 0.000 0.851 197 L CB 1.338 43.416 42.059 0.031 0.000 1.424 197 L HN -0.018 nan 8.230 nan 0.000 0.412 198 F N -0.028 119.852 119.950 -0.116 0.000 2.613 198 F HA 0.948 5.476 4.527 0.002 0.000 0.314 198 F C -0.705 175.017 175.800 -0.129 0.000 1.075 198 F CA -0.552 57.367 58.000 -0.135 0.000 0.945 198 F CB 1.708 40.542 39.000 -0.277 0.000 1.310 198 F HN 0.690 nan 8.300 nan 0.000 0.467 199 S N 1.868 117.569 115.700 0.001 0.000 2.542 199 S HA 0.855 5.326 4.470 0.001 0.000 0.293 199 S C -1.446 173.193 174.600 0.064 0.000 1.089 199 S CA -0.809 57.297 58.200 -0.158 0.000 0.961 199 S CB 1.874 64.820 63.200 -0.424 0.000 1.062 199 S HN 0.837 nan 8.310 nan 0.000 0.483 200 L N 1.848 123.077 121.223 0.010 0.000 2.356 200 L HA 0.562 4.903 4.340 0.001 0.000 0.277 200 L C -0.385 176.565 176.870 0.133 0.000 0.996 200 L CA -0.367 54.534 54.840 0.102 0.000 0.822 200 L CB 2.045 44.170 42.059 0.111 0.000 1.256 200 L HN 0.761 nan 8.230 nan 0.000 0.413 201 Q N 4.668 124.573 119.800 0.176 0.000 2.357 201 Q HA 0.511 4.852 4.340 0.001 0.000 0.266 201 Q C -1.650 174.331 176.000 -0.032 0.000 1.021 201 Q CA -0.593 55.299 55.803 0.148 0.000 0.784 201 Q CB 1.404 30.232 28.738 0.150 0.000 1.243 201 Q HN 0.606 nan 8.270 nan 0.000 0.465 202 L N 3.809 124.949 121.223 -0.138 0.000 2.265 202 L HA 0.487 4.827 4.340 0.001 0.000 0.289 202 L C -0.693 176.109 176.870 -0.114 0.000 1.033 202 L CA -0.873 53.735 54.840 -0.386 0.000 0.814 202 L CB 1.193 42.776 42.059 -0.793 0.000 1.203 202 L HN 0.655 nan 8.230 nan 0.000 0.423 203 c N 3.295 121.930 118.600 0.058 0.000 2.255 203 c HA 0.574 5.144 4.570 0.001 0.000 0.326 203 c C 1.309 175.518 174.090 0.198 0.000 1.258 203 c CA -0.782 55.613 56.329 0.109 0.000 1.676 203 c CB 0.127 42.682 42.510 0.074 0.000 2.314 203 c HN 0.982 nan 8.230 nan 0.000 0.509 204 G N 2.124 111.009 108.800 0.141 0.000 2.485 204 G HA2 0.575 4.536 3.960 0.001 0.000 0.260 204 G HA3 0.575 4.536 3.960 0.001 0.000 0.260 204 G C 0.090 175.027 174.900 0.062 0.000 1.459 204 G CA 0.236 45.413 45.100 0.128 0.000 1.060 204 G HN 1.037 nan 8.290 nan 0.000 0.546 218 V N 2.423 122.275 119.914 -0.104 0.000 3.177 218 V HA 1.140 5.260 4.120 0.001 0.000 0.319 218 V C 0.621 176.673 176.094 -0.070 0.000 1.125 218 V CA 0.206 62.451 62.300 -0.092 0.000 1.029 218 V CB 1.248 32.950 31.823 -0.201 0.000 1.119 218 V HN 1.239 nan 8.190 nan 0.000 0.452 219 G N -1.591 107.240 108.800 0.052 0.000 2.706 219 G HA2 0.920 4.881 3.960 0.001 0.000 0.307 219 G HA3 0.920 4.881 3.960 0.001 0.000 0.307 219 G C -0.332 174.667 174.900 0.166 0.000 1.307 219 G CA -0.010 45.127 45.100 0.062 0.000 0.790 219 G HN 2.053 nan 8.290 nan 0.000 0.503 220 G N -1.759 107.088 108.800 0.078 0.000 2.352 220 G HA2 0.536 4.497 3.960 0.001 0.000 0.283 220 G HA3 0.536 4.497 3.960 0.001 0.000 0.283 220 G C -1.289 173.630 174.900 0.032 0.000 1.308 220 G CA 0.345 45.474 45.100 0.050 0.000 0.892 220 G HN 1.429 nan 8.290 nan 0.000 0.504 221 S N -0.215 115.507 115.700 0.036 0.000 2.571 221 S HA 0.663 5.134 4.470 0.001 0.000 0.284 221 S C -0.442 174.207 174.600 0.082 0.000 1.128 221 S CA -0.461 57.773 58.200 0.058 0.000 0.970 221 S CB 1.632 64.869 63.200 0.061 0.000 1.039 221 S HN 0.789 nan 8.310 nan 0.000 0.485 222 M N 5.003 124.650 119.600 0.079 0.000 2.036 222 M HA 0.447 4.928 4.480 0.001 0.000 0.337 222 M C -1.531 174.838 176.300 0.114 0.000 1.012 222 M CA -0.676 54.677 55.300 0.089 0.000 0.962 222 M CB 0.067 32.687 32.600 0.033 0.000 1.423 222 M HN 0.452 nan 8.290 nan 0.000 0.405 223 I N 6.576 127.221 120.570 0.124 0.000 2.322 223 I HA 0.218 4.389 4.170 0.001 0.000 0.292 223 I C -0.159 176.002 176.117 0.074 0.000 1.060 223 I CA -0.202 61.133 61.300 0.059 0.000 1.309 223 I CB 0.058 38.029 38.000 -0.049 0.000 1.415 223 I HN 0.690 nan 8.210 nan 0.000 0.492 224 I N 5.502 126.156 120.570 0.140 0.000 2.297 224 I HA 0.404 4.575 4.170 0.001 0.000 0.291 224 I C 1.116 177.376 176.117 0.237 0.000 1.033 224 I CA 0.126 61.581 61.300 0.258 0.000 1.253 224 I CB 1.090 39.253 38.000 0.272 0.000 1.396 224 I HN 0.861 nan 8.210 nan 0.000 0.476 225 G N 3.777 112.737 108.800 0.266 0.000 2.159 225 G HA2 -0.033 3.928 3.960 0.001 0.000 0.227 225 G HA3 -0.033 3.928 3.960 0.001 0.000 0.227 225 G C 0.187 175.152 174.900 0.108 0.000 0.986 225 G CA -0.294 44.952 45.100 0.243 0.000 0.651 225 G HN 1.163 nan 8.290 nan 0.000 0.523 226 G N -1.214 107.455 108.800 -0.219 0.000 2.427 226 G HA2 0.595 4.556 3.960 0.001 0.000 0.306 226 G HA3 0.595 4.556 3.960 0.001 0.000 0.306 226 G C -1.612 173.021 174.900 -0.445 0.000 1.280 226 G CA -0.357 44.487 45.100 -0.426 0.000 0.837 226 G HN 0.784 nan 8.290 nan 0.000 0.482 227 I N 1.120 121.526 120.570 -0.273 0.000 2.436 227 I HA 0.323 4.494 4.170 0.001 0.000 0.289 227 I C -1.199 175.026 176.117 0.180 0.000 1.010 227 I CA -0.625 60.679 61.300 0.007 0.000 1.098 227 I CB 2.168 40.206 38.000 0.064 0.000 1.266 227 I HN 0.323 nan 8.210 nan 0.000 0.434 228 D N 5.465 126.010 120.400 0.243 0.000 2.329 228 D HA 0.175 4.815 4.640 0.001 0.000 0.232 228 D C 0.883 177.295 176.300 0.185 0.000 1.088 228 D CA -0.178 53.979 54.000 0.260 0.000 0.835 228 D CB 0.924 41.819 40.800 0.158 0.000 1.078 228 D HN 0.579 nan 8.370 nan 0.000 0.495 229 H N 1.511 120.660 119.070 0.131 0.000 2.495 229 H HA -0.086 4.470 4.556 0.001 0.000 0.287 229 H C 1.842 176.997 175.328 -0.288 0.000 1.033 229 H CA 0.911 56.913 56.048 -0.077 0.000 1.307 229 H CB 0.564 30.296 29.762 -0.051 0.000 1.401 229 H HN 0.377 nan 8.280 nan 0.000 0.555 230 S N 0.603 116.278 115.700 -0.041 0.000 2.555 230 S HA 0.004 4.475 4.470 0.001 0.000 0.230 230 S C 1.789 176.296 174.600 -0.156 0.000 0.978 230 S CA 0.191 58.335 58.200 -0.093 0.000 0.934 230 S CB -0.372 62.812 63.200 -0.028 0.000 0.766 230 S HN 0.300 nan 8.310 nan 0.000 0.533 231 L N 0.172 121.249 121.223 -0.243 0.000 2.567 231 L HA 0.344 4.684 4.340 0.001 0.000 0.225 231 L C 0.313 177.047 176.870 -0.227 0.000 1.119 231 L CA -0.237 54.400 54.840 -0.337 0.000 0.871 231 L CB -0.190 41.446 42.059 -0.705 0.000 1.036 231 L HN 0.586 nan 8.230 nan 0.000 0.459 232 Y N -2.282 117.859 120.300 -0.264 0.000 2.625 232 Y HA 0.669 5.220 4.550 0.001 0.000 0.338 232 Y C -0.371 175.518 175.900 -0.019 0.000 1.123 232 Y CA -1.569 56.475 58.100 -0.093 0.000 1.046 232 Y CB 0.845 39.307 38.460 0.003 0.000 1.299 232 Y HN -0.093 nan 8.280 nan 0.000 0.464 233 T N -0.755 113.867 114.554 0.115 0.000 2.932 233 T HA 0.792 5.142 4.350 0.001 0.000 0.289 233 T C 0.466 175.281 174.700 0.192 0.000 1.039 233 T CA -0.217 61.909 62.100 0.043 0.000 1.024 233 T CB 1.093 69.987 68.868 0.044 0.000 1.090 233 T HN 2.244 nan 8.240 nan 0.000 0.496 234 G N 1.546 110.423 108.800 0.128 0.000 2.562 234 G HA2 -0.090 3.871 3.960 0.001 0.000 0.250 234 G HA3 -0.090 3.871 3.960 0.001 0.000 0.250 234 G C -0.199 174.849 174.900 0.247 0.000 1.269 234 G CA -0.205 44.998 45.100 0.171 0.000 0.919 234 G HN 1.233 nan 8.290 nan 0.000 0.574 235 S N -0.455 115.375 115.700 0.217 0.000 2.565 235 S HA 0.672 5.143 4.470 0.001 0.000 0.290 235 S C 0.376 174.979 174.600 0.005 0.000 1.150 235 S CA -0.566 57.694 58.200 0.100 0.000 1.058 235 S CB 1.496 64.671 63.200 -0.042 0.000 1.032 235 S HN 0.646 nan 8.310 nan 0.000 0.510 236 L N 2.064 123.160 121.223 -0.212 0.000 2.349 236 L HA 0.341 4.681 4.340 0.001 0.000 0.275 236 L C -1.057 175.422 176.870 -0.652 0.000 1.115 236 L CA -0.044 54.524 54.840 -0.455 0.000 0.820 236 L CB 0.463 42.173 42.059 -0.581 0.000 1.135 236 L HN 0.638 nan 8.230 nan 0.000 0.445 237 W N 2.745 123.628 121.300 -0.695 0.000 2.600 237 W HA 0.445 5.105 4.660 0.000 0.000 0.325 237 W C -0.845 175.039 176.519 -1.058 0.000 1.034 237 W CA -0.278 56.513 57.345 -0.924 0.000 1.226 237 W CB 1.145 29.784 29.460 -1.368 0.000 1.379 237 W HN 0.200 nan 8.180 nan 0.000 0.466 238 Y N 1.690 121.769 120.300 -0.368 0.000 2.360 238 Y HA 0.522 5.073 4.550 0.001 0.000 0.337 238 Y C 0.568 176.609 175.900 0.235 0.000 1.039 238 Y CA -0.752 57.302 58.100 -0.077 0.000 1.109 238 Y CB 2.176 40.578 38.460 -0.097 0.000 1.201 238 Y HN 0.139 nan 8.280 nan 0.000 0.458 239 T N 5.118 119.978 114.554 0.511 0.000 2.829 239 T HA 0.493 4.844 4.350 0.001 0.000 0.280 239 T C -2.864 172.009 174.700 0.289 0.000 0.999 239 T CA -2.661 59.714 62.100 0.458 0.000 0.983 239 T CB 0.938 70.055 68.868 0.415 0.000 0.968 239 T HN 0.241 nan 8.240 nan 0.000 0.446 240 P HA 0.259 nan 4.420 nan 0.000 0.271 240 P C -0.438 176.969 177.300 0.178 0.000 1.216 240 P CA -0.206 62.996 63.100 0.169 0.000 0.776 240 P CB 0.224 32.005 31.700 0.134 0.000 0.881 241 I N 3.594 124.273 120.570 0.180 0.000 2.494 241 I HA 0.083 4.254 4.170 0.001 0.000 0.289 241 I C 2.047 178.264 176.117 0.167 0.000 1.106 241 I CA 0.074 61.505 61.300 0.217 0.000 1.369 241 I CB 0.241 38.405 38.000 0.273 0.000 1.410 241 I HN 0.445 nan 8.210 nan 0.000 0.523 242 R N 5.670 126.281 120.500 0.185 0.000 2.091 242 R HA -0.030 4.310 4.340 0.001 0.000 0.238 242 R C 0.823 177.189 176.300 0.109 0.000 1.136 242 R CA 1.395 57.583 56.100 0.148 0.000 0.959 242 R CB 0.253 30.659 30.300 0.176 0.000 0.856 242 R HN 0.613 nan 8.270 nan 0.000 0.437 243 R N 0.010 120.609 120.500 0.165 0.000 2.566 243 R HA 0.107 4.448 4.340 0.001 0.000 0.271 243 R C -1.534 174.847 176.300 0.135 0.000 1.071 243 R CA -0.452 55.692 56.100 0.074 0.000 0.915 243 R CB 1.615 31.882 30.300 -0.055 0.000 1.228 243 R HN 0.056 nan 8.270 nan 0.000 0.449 244 E N 4.984 125.091 120.200 -0.156 0.000 1.852 244 E HA 0.063 4.414 4.350 0.001 0.000 0.276 244 E C -0.200 176.276 176.600 -0.207 0.000 1.163 244 E CA -0.018 56.001 56.400 -0.636 0.000 1.117 244 E CB 0.229 29.277 29.700 -1.087 0.000 1.124 244 E HN 0.486 nan 8.360 nan 0.000 0.458 245 W N 1.352 122.554 121.300 -0.164 0.000 4.559 245 W HA 0.166 4.826 4.660 0.001 0.000 0.172 245 W C -0.319 176.132 176.519 -0.113 0.000 3.305 245 W CA -0.268 57.023 57.345 -0.090 0.000 1.529 245 W CB -0.524 28.878 29.460 -0.098 0.000 1.951 245 W HN -0.003 nan 8.180 nan 0.000 0.514 246 Y N 0.906 120.926 120.300 -0.467 0.000 2.295 246 Y HA 0.256 4.807 4.550 0.001 0.000 0.331 246 Y C -0.011 175.833 175.900 -0.094 0.000 1.311 246 Y CA -0.310 57.564 58.100 -0.377 0.000 1.430 246 Y CB 0.023 38.117 38.460 -0.610 0.000 1.339 246 Y HN -0.162 nan 8.280 nan 0.000 0.552 247 Y N 0.932 121.430 120.300 0.330 0.000 2.532 247 Y HA 0.071 4.621 4.550 0.001 0.000 0.337 247 Y C 0.514 176.574 175.900 0.268 0.000 1.274 247 Y CA -0.337 57.978 58.100 0.359 0.000 1.817 247 Y CB -0.655 38.051 38.460 0.410 0.000 1.769 247 Y HN 0.427 nan 8.280 nan 0.000 0.447 248 E N 2.375 122.799 120.200 0.374 0.000 2.289 248 E HA 0.465 4.816 4.350 0.001 0.000 0.278 248 E C -0.677 176.088 176.600 0.275 0.000 1.032 248 E CA -0.527 56.060 56.400 0.313 0.000 0.854 248 E CB 0.816 30.788 29.700 0.453 0.000 1.046 248 E HN 0.394 nan 8.360 nan 0.000 0.409 249 V N 1.448 121.488 119.914 0.212 0.000 3.158 249 V HA 0.632 4.752 4.120 0.001 0.000 0.311 249 V C -0.466 175.706 176.094 0.131 0.000 1.181 249 V CA -1.021 61.380 62.300 0.168 0.000 1.054 249 V CB 1.623 33.533 31.823 0.146 0.000 1.085 249 V HN 0.592 nan 8.190 nan 0.000 0.446 250 I N 1.630 122.258 120.570 0.096 0.000 2.389 250 I HA 0.484 4.655 4.170 0.001 0.000 0.288 250 I C -0.658 175.473 176.117 0.025 0.000 0.999 250 I CA -0.398 60.951 61.300 0.082 0.000 1.129 250 I CB 1.733 39.787 38.000 0.091 0.000 1.288 250 I HN 0.490 nan 8.210 nan 0.000 0.444 251 I N 6.828 127.421 120.570 0.038 0.000 2.325 251 I HA 0.099 4.270 4.170 0.001 0.000 0.291 251 I C 1.222 177.381 176.117 0.071 0.000 1.019 251 I CA -0.258 61.033 61.300 -0.015 0.000 1.302 251 I CB 1.410 39.388 38.000 -0.037 0.000 1.401 251 I HN 0.514 nan 8.210 nan 0.000 0.485 252 V N 3.198 123.117 119.914 0.008 0.000 2.949 252 V HA 0.375 4.496 4.120 0.001 0.000 0.245 252 V C 0.770 176.891 176.094 0.045 0.000 1.086 252 V CA 0.517 62.847 62.300 0.050 0.000 1.097 252 V CB -0.221 31.606 31.823 0.007 0.000 0.762 252 V HN 0.680 nan 8.190 nan 0.000 0.470 253 R N -0.314 120.125 120.500 -0.100 0.000 2.707 253 R HA 0.769 5.110 4.340 0.001 0.000 0.272 253 R C -1.796 174.277 176.300 -0.379 0.000 1.011 253 R CA -0.428 55.530 56.100 -0.236 0.000 0.893 253 R CB 2.473 32.446 30.300 -0.545 0.000 1.233 253 R HN 0.128 nan 8.270 nan 0.000 0.464 254 V N 1.545 121.160 119.914 -0.498 0.000 2.577 254 V HA 0.419 4.539 4.120 0.001 0.000 0.303 254 V C -0.411 175.579 176.094 -0.172 0.000 1.042 254 V CA -0.784 61.269 62.300 -0.411 0.000 0.872 254 V CB 2.292 33.683 31.823 -0.719 0.000 0.998 254 V HN 0.618 nan 8.190 nan 0.000 0.423 255 E N 4.261 124.420 120.200 -0.068 0.000 2.199 255 E HA 0.680 5.031 4.350 0.001 0.000 0.269 255 E C -1.327 175.256 176.600 -0.028 0.000 0.899 255 E CA -0.639 55.745 56.400 -0.026 0.000 0.772 255 E CB 2.823 32.547 29.700 0.041 0.000 1.155 255 E HN 0.541 nan 8.360 nan 0.000 0.408 256 I N 3.029 123.591 120.570 -0.014 0.000 2.447 256 I HA 0.194 4.365 4.170 0.001 0.000 0.287 256 I C 0.011 176.144 176.117 0.027 0.000 1.023 256 I CA -0.547 60.757 61.300 0.007 0.000 1.083 256 I CB 1.465 39.463 38.000 -0.005 0.000 1.245 256 I HN 0.570 nan 8.210 nan 0.000 0.434 257 N N 4.621 123.353 118.700 0.053 0.000 2.776 257 N HA -0.184 4.557 4.740 0.001 0.000 0.250 257 N C 0.775 176.307 175.510 0.036 0.000 1.112 257 N CA 1.417 54.501 53.050 0.056 0.000 0.733 257 N CB -0.783 37.735 38.487 0.053 0.000 1.097 257 N HN 1.156 nan 8.380 nan 0.000 0.558 258 G N -1.726 107.091 108.800 0.029 0.000 2.162 258 G HA2 -0.316 3.644 3.960 0.001 0.000 0.260 258 G HA3 -0.316 3.644 3.960 0.001 0.000 0.260 258 G C -0.387 174.518 174.900 0.009 0.000 0.976 258 G CA 0.602 45.715 45.100 0.022 0.000 0.655 258 G HN 0.532 nan 8.290 nan 0.000 0.533 259 Q N 0.684 120.485 119.800 0.002 0.000 2.333 259 Q HA 0.275 4.616 4.340 0.001 0.000 0.265 259 Q C -0.738 175.248 176.000 -0.022 0.000 0.989 259 Q CA -0.653 55.145 55.803 -0.010 0.000 0.842 259 Q CB 1.767 30.502 28.738 -0.006 0.000 1.262 259 Q HN 0.419 nan 8.270 nan 0.000 0.451 260 D N 2.506 122.883 120.400 -0.038 0.000 2.425 260 D HA -0.024 4.617 4.640 0.001 0.000 0.247 260 D C 0.782 177.072 176.300 -0.016 0.000 1.147 260 D CA -0.080 53.889 54.000 -0.052 0.000 0.879 260 D CB 1.122 41.876 40.800 -0.078 0.000 1.179 260 D HN 0.369 nan 8.370 nan 0.000 0.456 261 L N 3.761 124.990 121.223 0.011 0.000 2.362 261 L HA -0.087 4.254 4.340 0.001 0.000 0.219 261 L C 1.549 178.457 176.870 0.064 0.000 1.134 261 L CA 1.025 55.899 54.840 0.056 0.000 0.807 261 L CB -0.463 41.670 42.059 0.125 0.000 0.927 261 L HN 0.623 nan 8.230 nan 0.000 0.447 262 K N -1.642 118.793 120.400 0.057 0.000 3.209 262 K HA -0.235 4.085 4.320 0.001 0.000 0.289 262 K C 0.190 176.789 176.600 -0.001 0.000 1.191 262 K CA 0.680 56.977 56.287 0.018 0.000 0.851 262 K CB -1.783 30.713 32.500 -0.007 0.000 1.242 262 K HN 0.325 nan 8.250 nan 0.000 0.480 263 M N 0.736 120.344 119.600 0.013 0.000 2.291 263 M HA 0.110 4.591 4.480 0.001 0.000 0.324 263 M C 0.494 176.655 176.300 -0.232 0.000 1.148 263 M CA -0.547 54.671 55.300 -0.137 0.000 1.104 263 M CB 0.486 32.943 32.600 -0.238 0.000 1.483 263 M HN -0.038 nan 8.290 nan 0.000 0.467 264 D N 0.945 121.199 120.400 -0.244 0.000 2.450 264 D HA -0.006 4.634 4.640 0.001 0.000 0.247 264 D C 0.972 177.034 176.300 -0.397 0.000 1.162 264 D CA -0.318 53.547 54.000 -0.226 0.000 0.879 264 D CB 0.894 41.595 40.800 -0.165 0.000 1.163 264 D HN 0.755 nan 8.370 nan 0.000 0.472 265 c N 3.631 122.078 118.600 -0.255 0.000 2.449 265 c HA 0.085 4.655 4.570 0.001 0.000 0.283 265 c C 1.984 176.001 174.090 -0.123 0.000 1.453 265 c CA -0.201 56.002 56.329 -0.210 0.000 1.779 265 c CB -0.682 41.871 42.510 0.071 0.000 1.779 265 c HN 0.601 nan 8.230 nan 0.000 0.546 266 K N 0.908 121.253 120.400 -0.092 0.000 2.147 266 K HA -0.089 4.232 4.320 0.001 0.000 0.205 266 K C 2.119 178.716 176.600 -0.004 0.000 1.049 266 K CA 1.386 57.685 56.287 0.019 0.000 0.936 266 K CB -0.125 32.410 32.500 0.059 0.000 0.722 266 K HN 0.550 nan 8.250 nan 0.000 0.446 267 E N 0.121 120.206 120.200 -0.191 0.000 2.153 267 E HA -0.167 4.183 4.350 0.001 0.000 0.194 267 E C 1.806 178.376 176.600 -0.049 0.000 0.988 267 E CA 1.206 57.496 56.400 -0.182 0.000 0.811 267 E CB -0.194 29.320 29.700 -0.310 0.000 0.746 267 E HN 0.418 nan 8.360 nan 0.000 0.466 268 Y N 0.892 121.223 120.300 0.051 0.000 2.421 268 Y HA -0.024 4.527 4.550 0.001 0.000 0.292 268 Y C 1.315 177.249 175.900 0.056 0.000 1.136 268 Y CA 0.617 58.741 58.100 0.040 0.000 1.255 268 Y CB -0.140 38.327 38.460 0.011 0.000 0.991 268 Y HN 0.035 nan 8.280 nan 0.000 0.552 269 N N -1.210 117.614 118.700 0.206 0.000 2.416 269 N HA -0.001 4.740 4.740 0.001 0.000 0.267 269 N C -1.152 174.457 175.510 0.166 0.000 1.294 269 N CA -0.109 53.046 53.050 0.174 0.000 0.891 269 N CB 0.202 38.801 38.487 0.187 0.000 1.238 269 N HN 0.214 nan 8.380 nan 0.000 0.508 270 Y N 2.623 122.902 120.300 -0.035 0.000 2.385 270 Y HA 0.191 4.742 4.550 0.001 0.000 0.341 270 Y C 0.565 176.348 175.900 -0.194 0.000 0.965 270 Y CA -0.970 56.996 58.100 -0.223 0.000 1.180 270 Y CB 0.670 38.963 38.460 -0.278 0.000 1.139 270 Y HN -0.008 nan 8.280 nan 0.000 0.502 271 D N 3.740 123.711 120.400 -0.714 0.000 2.349 271 D HA 0.084 4.724 4.640 0.001 0.000 0.214 271 D C -0.536 175.765 176.300 0.003 0.000 1.063 271 D CA 0.138 53.818 54.000 -0.534 0.000 0.847 271 D CB 0.100 40.574 40.800 -0.542 0.000 0.933 271 D HN 0.617 nan 8.370 nan 0.000 0.513 272 K N -1.938 118.452 120.400 -0.017 0.000 2.597 272 K HA 0.583 4.903 4.320 0.001 0.000 0.282 272 K C -1.567 175.048 176.600 0.025 0.000 0.975 272 K CA -0.834 55.501 56.287 0.079 0.000 0.867 272 K CB 1.302 33.855 32.500 0.090 0.000 1.465 272 K HN -0.195 nan 8.250 nan 0.000 0.417 273 S N 1.359 117.100 115.700 0.068 0.000 2.519 273 S HA 0.623 5.093 4.470 0.001 0.000 0.309 273 S C -0.488 174.144 174.600 0.052 0.000 1.100 273 S CA -0.840 57.387 58.200 0.046 0.000 1.059 273 S CB 0.401 63.644 63.200 0.071 0.000 1.008 273 S HN 0.583 nan 8.310 nan 0.000 0.478 274 I N -0.465 120.116 120.570 0.018 0.000 2.892 274 I HA 0.794 4.965 4.170 0.001 0.000 0.306 274 I C -1.115 175.079 176.117 0.128 0.000 1.078 274 I CA -1.285 60.056 61.300 0.069 0.000 1.032 274 I CB 1.803 39.771 38.000 -0.052 0.000 1.229 274 I HN 0.243 nan 8.210 nan 0.000 0.435 275 V N 2.874 122.927 119.914 0.232 0.000 2.350 275 V HA 0.419 4.540 4.120 0.001 0.000 0.276 275 V C -0.873 175.388 176.094 0.279 0.000 1.028 275 V CA 0.067 62.518 62.300 0.251 0.000 0.860 275 V CB 0.823 32.795 31.823 0.248 0.000 0.990 275 V HN 0.748 nan 8.190 nan 0.000 0.453 276 D N 2.802 123.317 120.400 0.191 0.000 2.575 276 D HA 0.261 4.901 4.640 0.001 0.000 0.250 276 D C 0.935 177.296 176.300 0.101 0.000 1.279 276 D CA -0.137 53.952 54.000 0.149 0.000 0.925 276 D CB 2.176 43.038 40.800 0.104 0.000 1.261 276 D HN 0.470 nan 8.370 nan 0.000 0.567 277 S N 1.363 117.106 115.700 0.071 0.000 2.489 277 S HA 0.049 4.520 4.470 0.001 0.000 0.228 277 S C 1.813 176.420 174.600 0.011 0.000 0.995 277 S CA 0.588 58.800 58.200 0.020 0.000 0.934 277 S CB 0.194 63.372 63.200 -0.037 0.000 0.771 277 S HN 0.407 nan 8.310 nan 0.000 0.522 278 G N 0.733 109.532 108.800 -0.002 0.000 2.813 278 G HA2 0.218 4.179 3.960 0.001 0.000 0.209 278 G HA3 0.218 4.179 3.960 0.001 0.000 0.209 278 G C 0.262 175.152 174.900 -0.017 0.000 1.150 278 G CA 0.163 45.235 45.100 -0.046 0.000 0.785 278 G HN 0.492 nan 8.290 nan 0.000 0.535 279 T N 0.442 115.010 114.554 0.023 0.000 2.829 279 T HA 0.377 4.728 4.350 0.001 0.000 0.282 279 T C 1.378 176.107 174.700 0.048 0.000 0.990 279 T CA -0.325 61.793 62.100 0.030 0.000 1.028 279 T CB 1.896 70.781 68.868 0.028 0.000 0.951 279 T HN -0.011 nan 8.240 nan 0.000 0.460 280 T N 2.736 117.318 114.554 0.046 0.000 2.770 280 T HA -0.005 4.346 4.350 0.001 0.000 0.263 280 T C 0.974 175.703 174.700 0.048 0.000 1.039 280 T CA 0.789 62.926 62.100 0.061 0.000 1.142 280 T CB -0.079 68.820 68.868 0.051 0.000 0.868 280 T HN 0.394 nan 8.240 nan 0.000 0.435 281 N N 1.040 119.753 118.700 0.022 0.000 2.476 281 N HA 0.429 5.169 4.740 0.001 0.000 0.275 281 N C -0.885 174.628 175.510 0.004 0.000 1.190 281 N CA -0.844 52.205 53.050 -0.001 0.000 0.977 281 N CB 0.535 39.003 38.487 -0.031 0.000 1.200 281 N HN 0.083 nan 8.380 nan 0.000 0.515 282 L N 1.404 122.621 121.223 -0.010 0.000 2.342 282 L HA 0.262 4.603 4.340 0.001 0.000 0.285 282 L C -0.233 176.628 176.870 -0.015 0.000 1.095 282 L CA 0.124 54.961 54.840 -0.005 0.000 0.843 282 L CB -0.306 41.748 42.059 -0.008 0.000 1.201 282 L HN 0.338 nan 8.230 nan 0.000 0.445 283 R N 5.956 126.452 120.500 -0.007 0.000 2.346 283 R HA 0.684 5.024 4.340 0.001 0.000 0.311 283 R C -1.163 175.145 176.300 0.013 0.000 0.983 283 R CA -0.739 55.352 56.100 -0.015 0.000 0.880 283 R CB 1.345 31.622 30.300 -0.038 0.000 1.100 283 R HN 0.604 nan 8.270 nan 0.000 0.453 284 L N 3.585 124.835 121.223 0.045 0.000 2.370 284 L HA 0.507 4.847 4.340 0.001 0.000 0.266 284 L C -2.338 174.587 176.870 0.092 0.000 1.002 284 L CA -2.763 52.138 54.840 0.102 0.000 0.818 284 L CB 2.384 44.561 42.059 0.195 0.000 1.325 284 L HN 0.283 nan 8.230 nan 0.000 0.418 285 P HA -0.019 nan 4.420 nan 0.000 0.267 285 P C 0.274 177.661 177.300 0.145 0.000 1.200 285 P CA -0.103 63.061 63.100 0.107 0.000 0.772 285 P CB 0.666 32.459 31.700 0.154 0.000 0.855 286 K N 3.475 123.945 120.400 0.117 0.000 2.071 286 K HA -0.304 4.017 4.320 0.001 0.000 0.217 286 K C 1.728 178.437 176.600 0.182 0.000 1.054 286 K CA 2.237 58.605 56.287 0.135 0.000 0.937 286 K CB -0.209 32.347 32.500 0.094 0.000 0.719 286 K HN 0.222 nan 8.250 nan 0.000 0.454 287 K N -0.127 120.345 120.400 0.120 0.000 2.148 287 K HA -0.077 4.244 4.320 0.001 0.000 0.204 287 K C 1.887 178.546 176.600 0.097 0.000 1.050 287 K CA 1.177 57.512 56.287 0.080 0.000 0.942 287 K CB 0.185 32.691 32.500 0.011 0.000 0.724 287 K HN 0.059 nan 8.250 nan 0.000 0.446 288 V N 0.758 120.756 119.914 0.139 0.000 2.379 288 V HA -0.197 3.924 4.120 0.001 0.000 0.245 288 V C 1.897 178.092 176.094 0.168 0.000 1.044 288 V CA 1.586 63.988 62.300 0.170 0.000 1.036 288 V CB -0.564 31.402 31.823 0.239 0.000 0.664 288 V HN 0.315 nan 8.190 nan 0.000 0.453 289 F N 1.631 121.618 119.950 0.061 0.000 2.095 289 F HA -0.206 4.322 4.527 0.001 0.000 0.298 289 F C 2.316 178.151 175.800 0.058 0.000 1.104 289 F CA 2.220 60.256 58.000 0.060 0.000 1.232 289 F CB -0.223 38.814 39.000 0.061 0.000 0.987 289 F HN 0.213 nan 8.300 nan 0.000 0.475 290 E N 0.281 120.464 120.200 -0.028 0.000 2.072 290 E HA -0.133 4.218 4.350 0.001 0.000 0.191 290 E C 2.391 178.893 176.600 -0.163 0.000 0.985 290 E CA 0.942 57.253 56.400 -0.149 0.000 0.801 290 E CB -0.443 29.281 29.700 0.041 0.000 0.750 290 E HN 0.503 nan 8.360 nan 0.000 0.452 291 A N 1.458 124.235 122.820 -0.073 0.000 1.933 291 A HA -0.116 4.204 4.320 0.001 0.000 0.218 291 A C 2.347 179.874 177.584 -0.094 0.000 1.175 291 A CA 1.657 53.657 52.037 -0.061 0.000 0.628 291 A CB -0.561 18.438 19.000 -0.001 0.000 0.814 291 A HN 0.291 nan 8.150 nan 0.000 0.444 292 A N -0.581 122.174 122.820 -0.110 0.000 1.855 292 A HA 0.029 4.349 4.320 0.001 0.000 0.215 292 A C 2.203 179.675 177.584 -0.187 0.000 1.191 292 A CA 1.662 53.630 52.037 -0.115 0.000 0.613 292 A CB -0.998 17.958 19.000 -0.073 0.000 0.829 292 A HN 0.387 nan 8.150 nan 0.000 0.442 293 V N 0.500 120.208 119.914 -0.344 0.000 2.392 293 V HA -0.292 3.829 4.120 0.001 0.000 0.249 293 V C 2.549 178.367 176.094 -0.461 0.000 1.059 293 V CA 2.436 64.465 62.300 -0.453 0.000 1.051 293 V CB -0.690 30.749 31.823 -0.640 0.000 0.658 293 V HN 0.684 nan 8.190 nan 0.000 0.455 294 K N -0.151 120.054 120.400 -0.325 0.000 2.057 294 K HA -0.210 4.111 4.320 0.001 0.000 0.207 294 K C 2.479 178.961 176.600 -0.196 0.000 1.049 294 K CA 1.827 57.965 56.287 -0.248 0.000 0.931 294 K CB -0.294 32.109 32.500 -0.163 0.000 0.714 294 K HN 0.410 nan 8.250 nan 0.000 0.440 295 S N 0.284 115.895 115.700 -0.148 0.000 2.387 295 S HA -0.033 4.437 4.470 0.001 0.000 0.226 295 S C 1.848 176.403 174.600 -0.075 0.000 1.026 295 S CA 0.847 58.993 58.200 -0.090 0.000 0.972 295 S CB -0.173 62.994 63.200 -0.055 0.000 0.814 295 S HN 0.339 nan 8.310 nan 0.000 0.477 296 I N 0.737 121.242 120.570 -0.108 0.000 2.353 296 I HA -0.091 4.080 4.170 0.001 0.000 0.248 296 I C 2.522 178.603 176.117 -0.061 0.000 1.119 296 I CA 0.937 62.231 61.300 -0.009 0.000 1.417 296 I CB -0.185 37.858 38.000 0.072 0.000 1.078 296 I HN 0.212 nan 8.210 nan 0.000 0.421 297 K N 1.071 121.261 120.400 -0.350 0.000 2.025 297 K HA -0.103 4.218 4.320 0.001 0.000 0.207 297 K C 2.309 178.852 176.600 -0.096 0.000 1.049 297 K CA 1.491 57.583 56.287 -0.324 0.000 0.933 297 K CB -0.294 31.877 32.500 -0.549 0.000 0.714 297 K HN 0.262 nan 8.250 nan 0.000 0.438 298 A N 1.279 124.036 122.820 -0.106 0.000 1.948 298 A HA -0.193 4.128 4.320 0.001 0.000 0.220 298 A C 2.288 179.861 177.584 -0.019 0.000 1.177 298 A CA 2.096 54.100 52.037 -0.055 0.000 0.636 298 A CB -0.705 18.260 19.000 -0.059 0.000 0.815 298 A HN 0.378 nan 8.150 nan 0.000 0.449 299 A N -0.120 122.703 122.820 0.006 0.000 1.930 299 A HA 0.064 4.385 4.320 0.001 0.000 0.215 299 A C 2.090 179.691 177.584 0.028 0.000 1.176 299 A CA 1.649 53.706 52.037 0.033 0.000 0.632 299 A CB -0.599 18.447 19.000 0.076 0.000 0.819 299 A HN 0.988 nan 8.150 nan 0.000 0.445 300 S N -0.607 115.127 115.700 0.056 0.000 2.685 300 S HA 0.178 4.649 4.470 0.001 0.000 0.240 300 S C 1.164 175.782 174.600 0.031 0.000 0.967 300 S CA 0.477 58.680 58.200 0.005 0.000 1.009 300 S CB 0.020 63.249 63.200 0.048 0.000 0.776 300 S HN 0.297 nan 8.310 nan 0.000 0.467 301 S N 2.882 118.584 115.700 0.003 0.000 2.392 301 S HA -0.176 4.295 4.470 0.001 0.000 0.232 301 S C 2.302 176.870 174.600 -0.053 0.000 1.041 301 S CA 2.076 60.264 58.200 -0.019 0.000 1.026 301 S CB -0.964 62.221 63.200 -0.026 0.000 0.845 301 S HN 0.974 nan 8.310 nan 0.000 0.465 302 T N -0.332 114.183 114.554 -0.064 0.000 2.918 302 T HA -0.065 4.286 4.350 0.001 0.000 0.271 302 T C 0.415 175.048 174.700 -0.112 0.000 1.104 302 T CA 0.935 62.988 62.100 -0.078 0.000 1.114 302 T CB -0.208 68.616 68.868 -0.075 0.000 0.855 302 T HN 0.428 nan 8.240 nan 0.000 0.518 303 E N 0.008 120.109 120.200 -0.164 0.000 2.293 303 E HA 0.493 4.844 4.350 0.001 0.000 0.270 303 E C -0.983 175.286 176.600 -0.552 0.000 0.879 303 E CA -1.054 55.136 56.400 -0.351 0.000 0.756 303 E CB 1.707 31.176 29.700 -0.385 0.000 1.208 303 E HN -0.077 nan 8.360 nan 0.000 0.428 304 K N 2.311 122.375 120.400 -0.560 0.000 2.138 304 K HA 0.517 4.838 4.320 0.001 0.000 0.263 304 K C -1.307 174.904 176.600 -0.648 0.000 0.965 304 K CA -0.388 55.655 56.287 -0.407 0.000 0.868 304 K CB 0.671 33.075 32.500 -0.161 0.000 1.083 304 K HN 0.378 nan 8.250 nan 0.000 0.443 305 F N 2.762 122.800 119.950 0.146 0.000 2.576 305 F HA 0.384 4.911 4.527 0.001 0.000 0.313 305 F C -1.649 174.223 175.800 0.119 0.000 1.078 305 F CA -2.095 55.907 58.000 0.003 0.000 0.921 305 F CB 1.443 40.285 39.000 -0.262 0.000 1.232 305 F HN 0.370 nan 8.300 nan 0.000 0.459 306 P HA -0.029 nan 4.420 nan 0.000 0.266 306 P C 0.264 177.753 177.300 0.316 0.000 1.195 306 P CA 0.190 63.413 63.100 0.203 0.000 0.768 306 P CB 0.794 32.570 31.700 0.126 0.000 0.838 307 D N 1.884 122.473 120.400 0.315 0.000 2.350 307 D HA -0.099 4.541 4.640 0.001 0.000 0.216 307 D C 1.520 178.017 176.300 0.328 0.000 0.968 307 D CA 0.980 55.224 54.000 0.407 0.000 0.894 307 D CB -0.621 40.345 40.800 0.277 0.000 0.909 307 D HN 0.506 nan 8.370 nan 0.000 0.520 308 G N 0.044 108.983 108.800 0.231 0.000 2.511 308 G HA2 -0.185 3.775 3.960 0.001 0.000 0.217 308 G HA3 -0.185 3.775 3.960 0.001 0.000 0.217 308 G C 1.204 176.202 174.900 0.163 0.000 1.133 308 G CA 0.204 45.410 45.100 0.178 0.000 0.792 308 G HN 0.312 nan 8.290 nan 0.000 0.539 309 F N 0.585 120.513 119.950 -0.037 0.000 2.113 309 F HA 0.007 4.535 4.527 0.001 0.000 0.297 309 F C 2.076 177.756 175.800 -0.200 0.000 1.103 309 F CA 1.032 58.900 58.000 -0.220 0.000 1.248 309 F CB -0.264 38.441 39.000 -0.491 0.000 0.999 309 F HN 0.222 nan 8.300 nan 0.000 0.475 310 W N 0.453 121.707 121.300 -0.077 0.000 2.595 310 W HA 0.034 4.695 4.660 0.001 0.000 0.257 310 W C 1.698 178.332 176.519 0.191 0.000 1.267 310 W CA 0.306 57.538 57.345 -0.188 0.000 1.300 310 W CB -0.455 28.924 29.460 -0.135 0.000 1.120 310 W HN -0.003 nan 8.180 nan 0.000 0.618 311 L N 0.358 121.773 121.223 0.321 0.000 2.592 311 L HA 0.282 4.623 4.340 0.001 0.000 0.227 311 L C 1.814 178.785 176.870 0.168 0.000 1.127 311 L CA 0.600 55.606 54.840 0.277 0.000 0.884 311 L CB -0.801 41.382 42.059 0.207 0.000 1.065 311 L HN 0.224 nan 8.230 nan 0.000 0.457 312 G N 0.659 109.525 108.800 0.110 0.000 2.160 312 G HA2 -0.298 3.663 3.960 0.001 0.000 0.251 312 G HA3 -0.298 3.663 3.960 0.001 0.000 0.251 312 G C 0.611 175.538 174.900 0.045 0.000 1.008 312 G CA 0.587 45.714 45.100 0.044 0.000 0.724 312 G HN 0.518 nan 8.290 nan 0.000 0.514 313 E N -1.022 119.216 120.200 0.063 0.000 2.460 313 E HA 0.155 4.506 4.350 0.001 0.000 0.200 313 E C 0.991 177.632 176.600 0.067 0.000 1.011 313 E CA 0.152 56.591 56.400 0.064 0.000 0.912 313 E CB 0.461 30.205 29.700 0.073 0.000 0.953 313 E HN 0.562 nan 8.360 nan 0.000 0.494 314 Q N 0.869 120.722 119.800 0.088 0.000 2.347 314 Q HA 0.372 4.713 4.340 0.001 0.000 0.271 314 Q C -1.081 175.010 176.000 0.153 0.000 1.064 314 Q CA -0.510 55.352 55.803 0.100 0.000 0.800 314 Q CB 1.872 30.674 28.738 0.107 0.000 1.304 314 Q HN 0.076 nan 8.270 nan 0.000 0.438 315 L N 1.653 122.932 121.223 0.093 0.000 2.466 315 L HA 0.507 4.848 4.340 0.001 0.000 0.257 315 L C -0.322 176.541 176.870 -0.011 0.000 1.189 315 L CA -0.654 54.239 54.840 0.088 0.000 0.813 315 L CB 1.060 43.126 42.059 0.011 0.000 1.118 315 L HN 0.321 nan 8.230 nan 0.000 0.471 316 V N 0.445 120.286 119.914 -0.122 0.000 2.531 316 V HA 0.358 4.478 4.120 0.001 0.000 0.301 316 V C -0.537 175.234 176.094 -0.538 0.000 1.034 316 V CA -0.534 61.472 62.300 -0.490 0.000 0.865 316 V CB 1.884 33.098 31.823 -1.015 0.000 0.995 316 V HN 0.868 nan 8.190 nan 0.000 0.424 317 C N 4.359 123.299 119.300 -0.600 0.000 2.493 317 C HA 0.740 5.201 4.460 0.001 0.000 0.326 317 C C -0.617 174.038 174.990 -0.558 0.000 1.200 317 C CA -0.969 57.804 59.018 -0.408 0.000 1.739 317 C CB 1.343 28.954 27.740 -0.215 0.000 2.300 317 C HN 0.856 nan 8.230 nan 0.000 0.500 318 W N 0.882 122.191 121.300 0.015 0.000 2.975 318 W HA 0.461 5.122 4.660 0.001 0.000 0.342 318 W C -0.571 175.946 176.519 -0.003 0.000 1.168 318 W CA -0.443 56.906 57.345 0.008 0.000 1.141 318 W CB 1.393 30.855 29.460 0.004 0.000 1.445 318 W HN 0.819 nan 8.180 nan 0.000 0.560 319 Q N 0.817 120.751 119.800 0.223 0.000 2.327 319 Q HA 0.545 4.886 4.340 0.001 0.000 0.254 319 Q C 0.278 176.347 176.000 0.116 0.000 0.952 319 Q CA -0.340 55.535 55.803 0.121 0.000 0.884 319 Q CB 1.176 29.963 28.738 0.082 0.000 1.224 319 Q HN 0.400 nan 8.270 nan 0.000 0.422 320 A N 2.892 125.760 122.820 0.080 0.000 2.488 320 A HA 0.268 4.589 4.320 0.001 0.000 0.285 320 A C 1.304 178.935 177.584 0.080 0.000 1.059 320 A CA 0.763 52.844 52.037 0.074 0.000 0.977 320 A CB -1.796 17.233 19.000 0.048 0.000 0.908 320 A HN 1.720 nan 8.150 nan 0.000 0.514 321 G N 1.695 110.555 108.800 0.099 0.000 2.134 321 G HA2 -0.135 3.826 3.960 0.001 0.000 0.209 321 G HA3 -0.135 3.826 3.960 0.001 0.000 0.209 321 G C 0.569 175.501 174.900 0.052 0.000 0.993 321 G CA 0.810 45.965 45.100 0.091 0.000 0.669 321 G HN 2.089 nan 8.290 nan 0.000 0.519 322 T N -2.107 112.463 114.554 0.027 0.000 3.132 322 T HA 0.400 4.751 4.350 0.001 0.000 0.274 322 T C 0.789 175.341 174.700 -0.245 0.000 1.011 322 T CA 0.719 62.796 62.100 -0.039 0.000 0.899 322 T CB 0.445 69.331 68.868 0.028 0.000 1.089 322 T HN 0.400 nan 8.240 nan 0.000 0.543 323 T N 5.994 120.321 114.554 -0.379 0.000 2.778 323 T HA 0.158 4.508 4.350 0.001 0.000 0.282 323 T C -2.210 171.858 174.700 -1.054 0.000 0.983 323 T CA -0.528 60.980 62.100 -0.988 0.000 1.193 323 T CB 0.484 68.592 68.868 -1.266 0.000 0.938 323 T HN 0.242 nan 8.240 nan 0.000 0.523 324 P HA 0.129 nan 4.420 nan 0.000 0.225 324 P C 0.215 177.327 177.300 -0.314 0.000 1.813 324 P CA -0.391 62.365 63.100 -0.572 0.000 1.013 324 P CB -0.251 31.143 31.700 -0.510 0.000 1.961 325 W N 2.154 123.378 121.300 -0.126 0.000 2.321 325 W HA -0.241 4.420 4.660 0.001 0.000 0.306 325 W C 2.267 178.827 176.519 0.068 0.000 1.217 325 W CA 1.133 58.478 57.345 -0.001 0.000 1.257 325 W CB -1.053 28.391 29.460 -0.026 0.000 1.145 325 W HN 0.277 nan 8.180 nan 0.000 0.509 326 N N 1.850 120.681 118.700 0.219 0.000 2.272 326 N HA -0.188 4.552 4.740 0.001 0.000 0.185 326 N C 1.521 177.060 175.510 0.048 0.000 1.014 326 N CA 1.860 54.968 53.050 0.097 0.000 0.870 326 N CB -1.150 37.313 38.487 -0.040 0.000 0.975 326 N HN 0.430 nan 8.380 nan 0.000 0.433 327 I N -3.163 117.389 120.570 -0.030 0.000 2.830 327 I HA 0.125 4.295 4.170 0.001 0.000 0.263 327 I C -0.129 175.907 176.117 -0.135 0.000 1.230 327 I CA 0.183 61.401 61.300 -0.136 0.000 1.480 327 I CB -0.338 37.507 38.000 -0.258 0.000 1.095 327 I HN -0.241 nan 8.210 nan 0.000 0.455 328 F N 3.858 123.915 119.950 0.178 0.000 2.410 328 F HA 0.516 5.044 4.527 0.001 0.000 0.348 328 F C -1.954 174.010 175.800 0.275 0.000 1.106 328 F CA -2.818 55.353 58.000 0.286 0.000 1.163 328 F CB 0.234 39.426 39.000 0.320 0.000 1.129 328 F HN -0.103 nan 8.300 nan 0.000 0.516 329 P HA 0.246 nan 4.420 nan 0.000 0.278 329 P C -0.799 176.726 177.300 0.375 0.000 1.258 329 P CA -0.394 62.901 63.100 0.325 0.000 0.811 329 P CB 1.298 33.136 31.700 0.230 0.000 1.063 330 V N -1.127 118.932 119.914 0.242 0.000 2.785 330 V HA 0.481 4.602 4.120 0.001 0.000 0.300 330 V C 0.098 176.288 176.094 0.159 0.000 1.062 330 V CA -0.507 61.922 62.300 0.215 0.000 1.029 330 V CB 0.246 32.145 31.823 0.127 0.000 1.024 330 V HN 0.276 nan 8.190 nan 0.000 0.477 331 I N 2.958 123.614 120.570 0.144 0.000 2.406 331 I HA 0.462 4.632 4.170 0.001 0.000 0.290 331 I C 0.014 176.125 176.117 -0.010 0.000 0.999 331 I CA -0.093 61.233 61.300 0.043 0.000 1.124 331 I CB 1.944 39.946 38.000 0.004 0.000 1.289 331 I HN 0.683 nan 8.210 nan 0.000 0.441 332 S N 6.983 122.638 115.700 -0.074 0.000 2.449 332 S HA 0.610 5.081 4.470 0.001 0.000 0.310 332 S C -0.426 174.041 174.600 -0.223 0.000 1.096 332 S CA -0.588 57.502 58.200 -0.183 0.000 1.095 332 S CB 1.132 64.191 63.200 -0.236 0.000 1.007 332 S HN 0.351 nan 8.310 nan 0.000 0.474 333 L N 3.900 124.931 121.223 -0.320 0.000 2.280 333 L HA 0.466 4.806 4.340 0.001 0.000 0.287 333 L C -1.169 175.413 176.870 -0.479 0.000 1.023 333 L CA -0.753 53.883 54.840 -0.339 0.000 0.819 333 L CB 0.508 42.367 42.059 -0.333 0.000 1.212 333 L HN 0.607 nan 8.230 nan 0.000 0.420 334 Y N 4.167 124.185 120.300 -0.471 0.000 2.336 334 Y HA 0.432 4.983 4.550 0.002 0.000 0.335 334 Y C 0.129 175.718 175.900 -0.518 0.000 1.046 334 Y CA -0.195 57.597 58.100 -0.514 0.000 1.198 334 Y CB 0.861 39.072 38.460 -0.415 0.000 1.182 334 Y HN 0.374 nan 8.280 nan 0.000 0.502 335 L N 4.289 125.115 121.223 -0.662 0.000 2.334 335 L HA 0.461 4.802 4.340 0.001 0.000 0.276 335 L C 0.119 176.761 176.870 -0.380 0.000 1.014 335 L CA -1.060 53.419 54.840 -0.600 0.000 0.815 335 L CB 1.617 43.129 42.059 -0.911 0.000 1.268 335 L HN 0.617 nan 8.230 nan 0.000 0.428 336 M N 1.675 121.210 119.600 -0.108 0.000 2.261 336 M HA 0.100 4.581 4.480 0.001 0.000 0.350 336 M C 0.599 177.012 176.300 0.189 0.000 1.343 336 M CA 0.516 55.845 55.300 0.049 0.000 1.003 336 M CB 0.509 33.156 32.600 0.078 0.000 1.848 336 M HN 0.763 nan 8.290 nan 0.000 0.456 337 G N 3.512 112.472 108.800 0.267 0.000 2.543 337 G HA2 0.233 4.194 3.960 0.001 0.000 0.267 337 G HA3 0.233 4.194 3.960 0.001 0.000 0.267 337 G C 0.010 175.080 174.900 0.283 0.000 1.406 337 G CA -0.331 45.016 45.100 0.412 0.000 1.048 337 G HN 0.877 nan 8.290 nan 0.000 0.548 338 E N -1.686 118.665 120.200 0.253 0.000 2.340 338 E HA 0.112 4.463 4.350 0.001 0.000 0.194 338 E C 0.988 177.655 176.600 0.111 0.000 0.996 338 E CA 0.125 56.617 56.400 0.153 0.000 0.869 338 E CB 0.622 30.384 29.700 0.102 0.000 0.835 338 E HN 0.308 nan 8.360 nan 0.000 0.493 339 V N -1.368 118.623 119.914 0.128 0.000 3.096 339 V HA 0.390 4.511 4.120 0.001 0.000 0.319 339 V C 0.230 176.382 176.094 0.097 0.000 1.103 339 V CA -1.093 61.264 62.300 0.095 0.000 1.016 339 V CB 1.514 33.386 31.823 0.081 0.000 1.090 339 V HN -0.165 nan 8.190 nan 0.000 0.449 340 T N 2.789 117.387 114.554 0.073 0.000 2.871 340 T HA 0.148 4.499 4.350 0.001 0.000 0.296 340 T C 0.677 175.422 174.700 0.074 0.000 0.998 340 T CA 1.346 63.486 62.100 0.065 0.000 1.162 340 T CB -0.873 68.023 68.868 0.048 0.000 0.947 340 T HN 1.050 nan 8.240 nan 0.000 0.536 341 N N 0.602 119.346 118.700 0.074 0.000 2.714 341 N HA -0.184 4.557 4.740 0.001 0.000 0.250 341 N C -0.147 175.425 175.510 0.102 0.000 1.117 341 N CA 0.352 53.447 53.050 0.075 0.000 0.719 341 N CB -0.384 38.138 38.487 0.058 0.000 1.081 341 N HN 0.607 nan 8.380 nan 0.000 0.557 342 Q N 1.322 121.201 119.800 0.131 0.000 2.333 342 Q HA 0.534 4.875 4.340 0.001 0.000 0.267 342 Q C -0.801 175.334 176.000 0.225 0.000 1.012 342 Q CA -0.293 55.619 55.803 0.181 0.000 0.824 342 Q CB 1.846 30.702 28.738 0.197 0.000 1.290 342 Q HN 0.281 nan 8.270 nan 0.000 0.449 343 S N 2.756 118.609 115.700 0.256 0.000 2.745 343 S HA 0.896 5.367 4.470 0.001 0.000 0.306 343 S C -0.649 174.152 174.600 0.335 0.000 1.137 343 S CA -0.640 57.710 58.200 0.250 0.000 0.900 343 S CB 1.343 64.634 63.200 0.151 0.000 1.176 343 S HN 0.556 nan 8.310 nan 0.000 0.520 344 F N -1.409 118.555 119.950 0.023 0.000 2.643 344 F HA 0.855 5.382 4.527 0.001 0.000 0.314 344 F C -0.781 174.784 175.800 -0.391 0.000 1.096 344 F CA -1.278 56.595 58.000 -0.212 0.000 0.953 344 F CB 1.323 40.001 39.000 -0.537 0.000 1.345 344 F HN 0.933 nan 8.300 nan 0.000 0.468 345 R N 2.156 122.326 120.500 -0.549 0.000 2.711 345 R HA 0.852 5.193 4.340 0.001 0.000 0.284 345 R C -1.414 174.541 176.300 -0.574 0.000 0.968 345 R CA -0.919 54.625 56.100 -0.927 0.000 0.924 345 R CB 2.295 31.645 30.300 -1.584 0.000 1.162 345 R HN 0.935 nan 8.270 nan 0.000 0.465 346 I N -0.566 119.623 120.570 -0.634 0.000 2.378 346 I HA 0.475 4.646 4.170 0.001 0.000 0.291 346 I C -0.972 174.998 176.117 -0.246 0.000 0.992 346 I CA -0.752 60.221 61.300 -0.546 0.000 1.154 346 I CB 2.360 39.727 38.000 -1.056 0.000 1.315 346 I HN 0.502 nan 8.210 nan 0.000 0.448 347 T N 7.485 122.051 114.554 0.020 0.000 2.786 347 T HA 0.635 4.986 4.350 0.001 0.000 0.283 347 T C -0.040 174.777 174.700 0.195 0.000 0.992 347 T CA -0.433 61.705 62.100 0.063 0.000 0.954 347 T CB 1.282 70.148 68.868 -0.002 0.000 0.934 347 T HN 0.636 nan 8.240 nan 0.000 0.440 348 I N 0.809 121.471 120.570 0.153 0.000 2.707 348 I HA 0.711 4.882 4.170 0.001 0.000 0.309 348 I C -0.723 175.461 176.117 0.113 0.000 1.001 348 I CA -1.359 60.000 61.300 0.099 0.000 1.129 348 I CB 1.134 39.217 38.000 0.139 0.000 1.308 348 I HN 0.394 nan 8.210 nan 0.000 0.466 349 L N 2.885 124.119 121.223 0.018 0.000 2.365 349 L HA 0.498 4.838 4.340 0.001 0.000 0.267 349 L C -1.443 175.264 176.870 -0.271 0.000 1.033 349 L CA -1.753 53.065 54.840 -0.036 0.000 0.802 349 L CB 1.144 43.142 42.059 -0.102 0.000 1.267 349 L HN 0.433 nan 8.230 nan 0.000 0.457 350 P HA -0.186 nan 4.420 nan 0.000 0.219 350 P C 0.962 177.885 177.300 -0.628 0.000 1.146 350 P CA 1.213 63.722 63.100 -0.984 0.000 0.808 350 P CB 0.272 31.836 31.700 -0.226 0.000 0.779 351 Q N -0.494 118.933 119.800 -0.622 0.000 2.297 351 Q HA -0.183 4.158 4.340 0.001 0.000 0.208 351 Q C 2.272 178.095 176.000 -0.295 0.000 0.981 351 Q CA 1.607 57.010 55.803 -0.667 0.000 0.876 351 Q CB -0.502 27.800 28.738 -0.726 0.000 0.921 351 Q HN 0.317 nan 8.270 nan 0.000 0.446 352 Q N -1.770 117.884 119.800 -0.244 0.000 2.134 352 Q HA -0.035 4.305 4.340 0.001 0.000 0.195 352 Q C 1.237 177.227 176.000 -0.016 0.000 0.958 352 Q CA 1.013 56.761 55.803 -0.091 0.000 0.840 352 Q CB 0.060 28.772 28.738 -0.044 0.000 0.918 352 Q HN 0.688 nan 8.270 nan 0.000 0.467 353 Y N -1.656 118.634 120.300 -0.016 0.000 2.466 353 Y HA 0.413 4.964 4.550 0.001 0.000 0.272 353 Y C -0.216 175.659 175.900 -0.042 0.000 1.169 353 Y CA -0.313 57.756 58.100 -0.052 0.000 1.285 353 Y CB -0.028 38.386 38.460 -0.077 0.000 1.078 353 Y HN -0.178 nan 8.280 nan 0.000 0.523 354 L N 3.338 124.520 121.223 -0.068 0.000 2.313 354 L HA 0.443 4.784 4.340 0.001 0.000 0.273 354 L C -0.117 176.882 176.870 0.215 0.000 1.028 354 L CA -0.513 54.367 54.840 0.066 0.000 0.871 354 L CB 0.828 42.810 42.059 -0.128 0.000 1.242 354 L HN 0.042 nan 8.230 nan 0.000 0.434 355 R N 4.167 124.808 120.500 0.235 0.000 2.389 355 R HA 0.258 4.599 4.340 0.001 0.000 0.295 355 R C -2.275 174.226 176.300 0.334 0.000 1.075 355 R CA -1.623 54.620 56.100 0.239 0.000 1.005 355 R CB 0.802 31.183 30.300 0.135 0.000 0.987 355 R HN 0.253 nan 8.270 nan 0.000 0.452 356 P HA 0.053 nan 4.420 nan 0.000 0.276 356 P C -0.620 176.671 177.300 -0.015 0.000 1.243 356 P CA -0.052 63.090 63.100 0.071 0.000 0.768 356 P CB 0.924 32.689 31.700 0.107 0.000 0.856 357 V N 3.662 123.515 119.914 -0.102 0.000 2.409 357 V HA 0.247 4.367 4.120 0.001 0.000 0.291 357 V C 0.687 176.728 176.094 -0.087 0.000 1.020 357 V CA -0.572 61.691 62.300 -0.061 0.000 0.848 357 V CB 1.314 33.120 31.823 -0.029 0.000 0.990 357 V HN 0.470 nan 8.190 nan 0.000 0.430 366 D N -0.238 120.119 120.400 -0.072 0.000 3.012 366 D HA 0.222 4.863 4.640 0.001 0.000 0.284 366 D C 0.026 176.224 176.300 -0.170 0.000 1.259 366 D CA 0.807 54.779 54.000 -0.047 0.000 1.036 366 D CB 0.448 41.213 40.800 -0.058 0.000 1.167 366 D HN 0.347 nan 8.370 nan 0.000 0.429 367 C N 0.461 119.524 119.300 -0.396 0.000 2.411 367 C HA 0.705 5.166 4.460 0.001 0.000 0.330 367 C C -0.991 173.650 174.990 -0.581 0.000 1.224 367 C CA -0.915 57.895 59.018 -0.347 0.000 1.770 367 C CB -0.228 27.402 27.740 -0.184 0.000 2.297 367 C HN 0.225 nan 8.230 nan 0.000 0.507 368 Y N 0.156 120.499 120.300 0.071 0.000 2.534 368 Y HA 0.550 5.101 4.550 0.001 0.000 0.345 368 Y C -0.059 175.940 175.900 0.165 0.000 1.031 368 Y CA -0.821 57.358 58.100 0.132 0.000 1.022 368 Y CB 1.379 39.954 38.460 0.191 0.000 1.292 368 Y HN 0.579 nan 8.280 nan 0.000 0.459 369 K N 2.289 122.859 120.400 0.283 0.000 2.182 369 K HA 0.388 4.709 4.320 0.001 0.000 0.262 369 K C -1.262 175.407 176.600 0.115 0.000 0.957 369 K CA -0.715 55.674 56.287 0.171 0.000 0.842 369 K CB 0.808 33.362 32.500 0.090 0.000 1.099 369 K HN 0.639 nan 8.250 nan 0.000 0.438 370 F N 3.862 123.601 119.950 -0.352 0.000 2.506 370 F HA 0.176 4.703 4.527 0.001 0.000 0.369 370 F C 0.318 176.053 175.800 -0.108 0.000 1.114 370 F CA -0.161 57.599 58.000 -0.400 0.000 1.121 370 F CB 0.343 38.748 39.000 -0.993 0.000 1.104 370 F HN 0.641 nan 8.300 nan 0.000 0.564 371 A N 7.643 130.285 122.820 -0.297 0.000 2.532 371 A HA 0.365 4.685 4.320 0.001 0.000 0.273 371 A C 0.223 177.615 177.584 -0.321 0.000 1.342 371 A CA -0.266 51.645 52.037 -0.210 0.000 0.929 371 A CB -1.061 17.912 19.000 -0.045 0.000 1.051 371 A HN 0.624 nan 8.150 nan 0.000 0.521 372 I N 1.436 121.577 120.570 -0.715 0.000 2.354 372 I HA 0.369 4.540 4.170 0.001 0.000 0.292 372 I C 0.300 176.369 176.117 -0.080 0.000 0.989 372 I CA -0.201 60.833 61.300 -0.443 0.000 1.188 372 I CB 1.939 39.582 38.000 -0.595 0.000 1.342 372 I HN 0.334 nan 8.210 nan 0.000 0.457 373 S N 4.482 120.187 115.700 0.007 0.000 2.697 373 S HA 0.505 4.976 4.470 0.001 0.000 0.289 373 S C -0.888 173.464 174.600 -0.413 0.000 1.149 373 S CA -0.921 57.188 58.200 -0.151 0.000 0.850 373 S CB 1.899 65.014 63.200 -0.141 0.000 1.151 373 S HN 0.624 nan 8.310 nan 0.000 0.491 374 Q N 0.295 119.625 119.800 -0.783 0.000 2.235 374 Q HA 0.624 4.964 4.340 0.001 0.000 0.250 374 Q C -0.923 174.912 176.000 -0.275 0.000 0.909 374 Q CA -0.373 55.025 55.803 -0.674 0.000 0.910 374 Q CB 1.343 29.584 28.738 -0.829 0.000 1.223 374 Q HN 0.772 nan 8.270 nan 0.000 0.432 375 S N 0.737 116.345 115.700 -0.153 0.000 2.549 375 S HA 0.390 4.861 4.470 0.001 0.000 0.280 375 S C -0.283 174.276 174.600 -0.069 0.000 1.109 375 S CA -0.234 57.908 58.200 -0.097 0.000 0.905 375 S CB 1.569 64.722 63.200 -0.078 0.000 1.081 375 S HN 0.704 nan 8.310 nan 0.000 0.477 376 S N 1.028 116.684 115.700 -0.072 0.000 2.578 376 S HA 0.136 4.607 4.470 0.001 0.000 0.231 376 S C 0.797 175.318 174.600 -0.131 0.000 0.994 376 S CA 0.425 58.582 58.200 -0.071 0.000 0.956 376 S CB -0.137 63.037 63.200 -0.043 0.000 0.870 376 S HN 0.887 nan 8.310 nan 0.000 0.494 377 T N -1.691 112.781 114.554 -0.136 0.000 3.228 377 T HA 0.623 4.974 4.350 0.001 0.000 0.278 377 T C 0.901 175.482 174.700 -0.199 0.000 1.014 377 T CA 0.078 62.074 62.100 -0.174 0.000 0.904 377 T CB 0.039 68.820 68.868 -0.143 0.000 1.110 377 T HN 1.230 nan 8.240 nan 0.000 0.541 378 G N 1.150 109.844 108.800 -0.176 0.000 2.631 378 G HA2 -0.030 3.931 3.960 0.001 0.000 0.504 378 G HA3 -0.030 3.931 3.960 0.001 0.000 0.504 378 G C -0.481 174.377 174.900 -0.070 0.000 1.306 378 G CA -0.679 44.343 45.100 -0.131 0.000 0.897 378 G HN 0.460 nan 8.290 nan 0.000 0.520 379 T N 0.251 114.789 114.554 -0.026 0.000 2.870 379 T HA 0.462 4.813 4.350 0.001 0.000 0.300 379 T C 0.418 175.100 174.700 -0.029 0.000 0.989 379 T CA 0.181 62.279 62.100 -0.003 0.000 1.139 379 T CB 1.243 70.130 68.868 0.031 0.000 0.920 379 T HN 1.129 nan 8.240 nan 0.000 0.537 380 V N 5.403 125.304 119.914 -0.020 0.000 2.350 380 V HA 0.293 4.414 4.120 0.001 0.000 0.285 380 V C 0.125 176.232 176.094 0.021 0.000 1.014 380 V CA -0.704 61.589 62.300 -0.013 0.000 0.831 380 V CB 1.212 33.019 31.823 -0.027 0.000 1.000 380 V HN 0.911 nan 8.190 nan 0.000 0.433 381 M N 4.701 124.330 119.600 0.050 0.000 2.775 381 M HA 0.337 4.817 4.480 0.001 0.000 0.313 381 M C 1.073 177.432 176.300 0.098 0.000 1.429 381 M CA 0.204 55.549 55.300 0.076 0.000 1.494 381 M CB 0.292 32.951 32.600 0.098 0.000 1.274 381 M HN 0.800 nan 8.290 nan 0.000 0.491 382 G N 0.953 109.797 108.800 0.075 0.000 2.504 382 G HA2 0.433 4.394 3.960 0.001 0.000 0.257 382 G HA3 0.433 4.394 3.960 0.001 0.000 0.257 382 G C 0.936 175.887 174.900 0.085 0.000 1.451 382 G CA 0.066 45.211 45.100 0.074 0.000 1.059 382 G HN 0.693 nan 8.290 nan 0.000 0.550 383 A N -1.517 121.351 122.820 0.080 0.000 1.978 383 A HA 0.005 4.326 4.320 0.001 0.000 0.220 383 A C 2.539 180.171 177.584 0.080 0.000 1.170 383 A CA 1.909 53.995 52.037 0.081 0.000 0.636 383 A CB -0.687 18.407 19.000 0.156 0.000 0.810 383 A HN 0.463 nan 8.150 nan 0.000 0.448 384 V N 0.438 120.400 119.914 0.079 0.000 2.282 384 V HA -0.293 3.827 4.120 0.001 0.000 0.249 384 V C 2.428 178.574 176.094 0.086 0.000 1.057 384 V CA 2.039 64.385 62.300 0.076 0.000 1.032 384 V CB -0.584 31.280 31.823 0.068 0.000 0.645 384 V HN 0.542 nan 8.190 nan 0.000 0.447 385 I N -0.908 119.735 120.570 0.122 0.000 2.235 385 I HA -0.168 4.003 4.170 0.001 0.000 0.241 385 I C 2.411 178.686 176.117 0.262 0.000 1.085 385 I CA 1.766 63.197 61.300 0.218 0.000 1.378 385 I CB -0.990 37.141 38.000 0.218 0.000 1.076 385 I HN 0.294 nan 8.210 nan 0.000 0.415 386 M N 0.070 119.784 119.600 0.191 0.000 2.279 386 M HA -0.181 4.300 4.480 0.001 0.000 0.264 386 M C 1.849 178.172 176.300 0.039 0.000 1.062 386 M CA 1.406 56.801 55.300 0.158 0.000 1.099 386 M CB -0.450 32.195 32.600 0.075 0.000 1.394 386 M HN 0.226 nan 8.290 nan 0.000 0.426 387 E N -0.107 120.083 120.200 -0.017 0.000 2.347 387 E HA -0.079 4.272 4.350 0.001 0.000 0.196 387 E C 1.962 178.478 176.600 -0.140 0.000 1.008 387 E CA 0.700 57.068 56.400 -0.053 0.000 0.852 387 E CB -0.104 29.599 29.700 0.005 0.000 0.783 387 E HN 0.597 nan 8.360 nan 0.000 0.505 388 G N 0.039 108.612 108.800 -0.378 0.000 2.623 388 G HA2 0.011 3.971 3.960 0.001 0.000 0.214 388 G HA3 0.011 3.971 3.960 0.001 0.000 0.214 388 G C 0.114 174.387 174.900 -1.046 0.000 1.138 388 G CA 0.092 44.659 45.100 -0.887 0.000 0.794 388 G HN -0.008 nan 8.290 nan 0.000 0.535 389 F N -2.083 117.898 119.950 0.051 0.000 2.599 389 F HA 0.455 4.984 4.527 0.002 0.000 0.311 389 F C -0.964 174.885 175.800 0.082 0.000 1.076 389 F CA -2.244 55.800 58.000 0.073 0.000 0.937 389 F CB 1.284 40.379 39.000 0.159 0.000 1.282 389 F HN -0.088 nan 8.300 nan 0.000 0.460 390 Y N 2.620 122.982 120.300 0.104 0.000 2.404 390 Y HA 0.601 5.152 4.550 0.001 0.000 0.344 390 Y C -0.858 174.894 175.900 -0.246 0.000 0.995 390 Y CA -1.291 56.773 58.100 -0.059 0.000 1.201 390 Y CB 0.539 38.964 38.460 -0.059 0.000 1.151 390 Y HN 0.307 nan 8.280 nan 0.000 0.517 391 V N 7.650 127.226 119.914 -0.562 0.000 2.357 391 V HA 0.325 4.446 4.120 0.001 0.000 0.284 391 V C -0.564 174.936 176.094 -0.989 0.000 1.018 391 V CA -0.977 60.798 62.300 -0.876 0.000 0.841 391 V CB 1.247 32.634 31.823 -0.726 0.000 0.991 391 V HN 0.523 nan 8.190 nan 0.000 0.437 392 V N 5.802 125.059 119.914 -1.096 0.000 2.350 392 V HA 0.399 4.520 4.120 0.001 0.000 0.276 392 V C -0.366 175.221 176.094 -0.846 0.000 1.028 392 V CA -0.322 61.470 62.300 -0.846 0.000 0.860 392 V CB 1.004 32.432 31.823 -0.659 0.000 0.990 392 V HN 0.700 nan 8.190 nan 0.000 0.453 393 F N 2.915 122.355 119.950 -0.849 0.000 2.451 393 F HA 0.277 4.805 4.527 0.002 0.000 0.356 393 F C 0.811 176.254 175.800 -0.595 0.000 1.178 393 F CA -0.553 56.895 58.000 -0.921 0.000 1.210 393 F CB 0.278 38.223 39.000 -1.760 0.000 1.504 393 F HN 0.427 nan 8.300 nan 0.000 0.598 394 D N 2.653 122.941 120.400 -0.186 0.000 2.517 394 D HA 0.119 4.760 4.640 0.001 0.000 0.220 394 D C 1.391 177.723 176.300 0.054 0.000 1.158 394 D CA 0.033 53.998 54.000 -0.058 0.000 0.992 394 D CB 0.257 41.037 40.800 -0.033 0.000 1.058 394 D HN 0.411 nan 8.370 nan 0.000 0.516 395 R N 1.588 122.156 120.500 0.114 0.000 2.120 395 R HA -0.062 4.278 4.340 0.001 0.000 0.234 395 R C 2.018 178.445 176.300 0.211 0.000 1.123 395 R CA 1.290 57.551 56.100 0.268 0.000 0.975 395 R CB 0.031 30.525 30.300 0.323 0.000 0.866 395 R HN 0.339 nan 8.270 nan 0.000 0.446 396 A N 0.904 123.811 122.820 0.145 0.000 2.015 396 A HA -0.097 4.223 4.320 0.001 0.000 0.219 396 A C 1.722 179.343 177.584 0.063 0.000 1.163 396 A CA 1.110 53.211 52.037 0.107 0.000 0.646 396 A CB -0.049 19.005 19.000 0.090 0.000 0.806 396 A HN 0.191 nan 8.150 nan 0.000 0.448 397 R N -1.881 118.641 120.500 0.035 0.000 2.543 397 R HA 0.230 4.571 4.340 0.001 0.000 0.323 397 R C -0.073 176.237 176.300 0.017 0.000 1.002 397 R CA 0.089 56.185 56.100 -0.006 0.000 1.106 397 R CB 0.193 30.441 30.300 -0.086 0.000 1.280 397 R HN 0.413 nan 8.270 nan 0.000 0.549 398 K N 1.847 122.293 120.400 0.076 0.000 3.150 398 K HA -0.217 4.104 4.320 0.001 0.000 0.267 398 K C -1.130 175.537 176.600 0.112 0.000 1.028 398 K CA 0.828 57.180 56.287 0.109 0.000 0.753 398 K CB -0.658 31.882 32.500 0.068 0.000 1.288 398 K HN 0.418 nan 8.250 nan 0.000 0.473 399 R N -0.477 120.088 120.500 0.109 0.000 2.739 399 R HA 0.634 4.975 4.340 0.001 0.000 0.271 399 R C -0.891 175.471 176.300 0.105 0.000 1.010 399 R CA -1.141 55.037 56.100 0.130 0.000 0.897 399 R CB 1.168 31.523 30.300 0.092 0.000 1.236 399 R HN 0.055 nan 8.270 nan 0.000 0.466 400 I N 1.247 121.870 120.570 0.089 0.000 2.418 400 I HA 0.412 4.583 4.170 0.001 0.000 0.287 400 I C 0.141 176.088 176.117 -0.284 0.000 1.008 400 I CA -0.814 60.347 61.300 -0.232 0.000 1.104 400 I CB 2.276 40.065 38.000 -0.352 0.000 1.264 400 I HN 0.870 nan 8.210 nan 0.000 0.438 401 G N 5.499 113.882 108.800 -0.695 0.000 2.377 401 G HA2 0.663 4.624 3.960 0.001 0.000 0.299 401 G HA3 0.663 4.624 3.960 0.001 0.000 0.299 401 G C -1.187 173.082 174.900 -1.051 0.000 1.150 401 G CA -0.166 44.231 45.100 -1.172 0.000 0.847 401 G HN 0.334 nan 8.290 nan 0.000 0.501 402 F N 0.733 120.298 119.950 -0.642 0.000 2.529 402 F HA 0.703 5.231 4.527 0.001 0.000 0.320 402 F C 0.407 176.006 175.800 -0.335 0.000 1.118 402 F CA -0.563 57.181 58.000 -0.425 0.000 0.915 402 F CB 2.687 41.477 39.000 -0.351 0.000 1.161 402 F HN 0.698 nan 8.300 nan 0.000 0.445 403 A N 1.468 124.272 122.820 -0.026 0.000 2.539 403 A HA 0.748 5.069 4.320 0.001 0.000 0.296 403 A C -0.961 176.817 177.584 0.323 0.000 1.073 403 A CA -0.955 51.136 52.037 0.090 0.000 0.700 403 A CB 1.276 20.199 19.000 -0.129 0.000 1.296 403 A HN 0.878 nan 8.150 nan 0.000 0.405 404 V N 0.590 120.697 119.914 0.321 0.000 2.540 404 V HA 0.434 4.554 4.120 0.001 0.000 0.297 404 V C 0.696 176.928 176.094 0.230 0.000 1.024 404 V CA 0.218 62.670 62.300 0.253 0.000 1.105 404 V CB 0.377 32.265 31.823 0.109 0.000 0.938 404 V HN 1.020 nan 8.190 nan 0.000 0.482 405 S N 3.936 119.731 115.700 0.158 0.000 2.549 405 S HA 0.480 4.951 4.470 0.001 0.000 0.283 405 S C 1.378 176.107 174.600 0.215 0.000 1.320 405 S CA -0.073 58.238 58.200 0.185 0.000 1.058 405 S CB 1.016 64.289 63.200 0.122 0.000 0.882 405 S HN 1.507 nan 8.310 nan 0.000 0.498 406 A N 3.165 126.055 122.820 0.117 0.000 2.209 406 A HA 0.013 4.333 4.320 0.001 0.000 0.212 406 A C 1.709 179.323 177.584 0.050 0.000 1.158 406 A CA 1.022 53.101 52.037 0.069 0.000 0.742 406 A CB -1.011 17.986 19.000 -0.005 0.000 0.790 406 A HN 1.217 nan 8.150 nan 0.000 0.472 407 c N -1.447 117.190 118.600 0.061 0.000 3.115 407 c HA 0.498 5.069 4.570 0.001 0.000 0.277 407 c C 0.663 174.768 174.090 0.024 0.000 1.460 407 c CA -0.300 56.041 56.329 0.019 0.000 1.789 407 c CB -2.256 40.261 42.510 0.011 0.000 2.674 407 c HN 0.681 nan 8.230 nan 0.000 0.582 408 H N 0.006 119.078 119.070 0.003 0.000 2.707 408 H HA 0.578 5.135 4.556 0.001 0.000 0.359 408 H C -0.367 174.975 175.328 0.023 0.000 1.113 408 H CA -0.498 55.532 56.048 -0.030 0.000 1.422 408 H CB 0.517 30.209 29.762 -0.117 0.000 1.443 408 H HN 0.115 nan 8.280 nan 0.000 0.591 409 V N 4.614 124.479 119.914 -0.081 0.000 2.508 409 V HA 0.235 4.356 4.120 0.001 0.000 0.281 409 V C -0.003 175.970 176.094 -0.203 0.000 1.041 409 V CA 0.165 62.337 62.300 -0.213 0.000 1.016 409 V CB -0.837 30.880 31.823 -0.178 0.000 0.984 409 V HN 1.119 nan 8.190 nan 0.000 0.478 410 H N 1.538 120.390 119.070 -0.363 0.000 2.960 410 H HA 0.789 5.345 4.556 0.001 0.000 0.323 410 H C -1.079 174.068 175.328 -0.303 0.000 1.326 410 H CA -1.171 54.687 56.048 -0.317 0.000 1.124 410 H CB 1.242 30.867 29.762 -0.228 0.000 1.853 410 H HN 0.565 nan 8.280 nan 0.000 0.536 411 D N -0.895 119.423 120.400 -0.138 0.000 2.569 411 D HA 0.211 4.852 4.640 0.001 0.000 0.266 411 D C 0.206 176.496 176.300 -0.016 0.000 1.164 411 D CA -0.889 53.037 54.000 -0.123 0.000 1.071 411 D CB 0.834 41.605 40.800 -0.048 0.000 1.183 411 D HN 0.738 nan 8.370 nan 0.000 0.613 412 E N -1.042 119.046 120.200 -0.187 0.000 2.445 412 E HA 0.150 4.501 4.350 0.001 0.000 0.189 412 E C 0.218 176.564 176.600 -0.423 0.000 1.069 412 E CA 0.248 56.478 56.400 -0.284 0.000 0.871 412 E CB -0.545 28.938 29.700 -0.362 0.000 0.991 412 E HN 0.408 nan 8.360 nan 0.000 0.481 413 F N 0.589 120.567 119.950 0.048 0.000 2.553 413 F HA 0.379 4.907 4.527 0.001 0.000 0.282 413 F C 0.888 176.711 175.800 0.040 0.000 1.089 413 F CA -0.069 57.957 58.000 0.043 0.000 1.411 413 F CB 0.408 39.436 39.000 0.047 0.000 1.125 413 F HN -0.195 nan 8.300 nan 0.000 0.610 414 R N -0.482 120.140 120.500 0.203 0.000 2.725 414 R HA 0.596 4.937 4.340 0.001 0.000 0.277 414 R C -0.847 175.504 176.300 0.084 0.000 0.987 414 R CA -0.575 55.601 56.100 0.127 0.000 0.901 414 R CB 2.182 32.557 30.300 0.126 0.000 1.207 414 R HN 0.013 nan 8.270 nan 0.000 0.463 415 T N -1.684 112.898 114.554 0.046 0.000 2.906 415 T HA 0.691 5.042 4.350 0.001 0.000 0.295 415 T C -0.029 174.680 174.700 0.015 0.000 1.075 415 T CA -0.981 61.148 62.100 0.047 0.000 1.005 415 T CB 1.858 70.679 68.868 -0.078 0.000 1.136 415 T HN 0.633 nan 8.240 nan 0.000 0.498 416 A N 0.792 123.547 122.820 -0.108 0.000 2.483 416 A HA 0.659 4.979 4.320 0.001 0.000 0.238 416 A C 0.496 177.994 177.584 -0.143 0.000 1.070 416 A CA -0.147 51.707 52.037 -0.304 0.000 0.770 416 A CB -0.654 17.846 19.000 -0.834 0.000 1.008 416 A HN 1.625 nan 8.150 nan 0.000 0.497 417 A N 1.315 124.171 122.820 0.060 0.000 2.449 417 A HA 0.647 4.968 4.320 0.001 0.000 0.302 417 A C -1.013 176.640 177.584 0.114 0.000 1.048 417 A CA -0.449 51.634 52.037 0.076 0.000 0.708 417 A CB 1.632 20.645 19.000 0.022 0.000 1.274 417 A HN 1.256 nan 8.150 nan 0.000 0.410 418 V N 2.314 122.267 119.914 0.066 0.000 2.376 418 V HA 0.478 4.599 4.120 0.001 0.000 0.287 418 V C -0.439 175.570 176.094 -0.142 0.000 1.015 418 V CA -0.277 61.993 62.300 -0.050 0.000 0.834 418 V CB 0.979 32.823 31.823 0.035 0.000 1.001 418 V HN 0.961 nan 8.190 nan 0.000 0.428 419 E N 2.583 122.613 120.200 -0.283 0.000 2.293 419 E HA 0.849 5.200 4.350 0.001 0.000 0.270 419 E C 0.050 176.324 176.600 -0.544 0.000 0.879 419 E CA -0.595 55.636 56.400 -0.283 0.000 0.756 419 E CB 2.856 32.550 29.700 -0.011 0.000 1.208 419 E HN 0.862 nan 8.360 nan 0.000 0.428 420 G N 1.726 110.060 108.800 -0.776 0.000 2.428 420 G HA2 0.393 4.354 3.960 0.001 0.000 0.304 420 G HA3 0.393 4.354 3.960 0.001 0.000 0.304 420 G C -2.887 171.748 174.900 -0.441 0.000 1.303 420 G CA -0.784 43.762 45.100 -0.923 0.000 0.825 420 G HN 0.379 nan 8.290 nan 0.000 0.484 421 P HA 0.707 nan 4.420 nan 0.000 0.276 421 P C -1.385 175.665 177.300 -0.417 0.000 1.252 421 P CA -0.299 62.713 63.100 -0.146 0.000 0.802 421 P CB 1.009 32.804 31.700 0.158 0.000 1.035 422 F N -1.218 118.754 119.950 0.036 0.000 2.593 422 F HA 0.403 4.931 4.527 0.000 0.000 0.320 422 F C 0.000 175.842 175.800 0.070 0.000 1.060 422 F CA -0.972 57.067 58.000 0.066 0.000 0.940 422 F CB 1.844 40.928 39.000 0.140 0.000 1.268 422 F HN -0.073 nan 8.300 nan 0.000 0.475 423 V N 1.192 121.248 119.914 0.237 0.000 2.394 423 V HA 0.605 4.726 4.120 0.001 0.000 0.282 423 V C -0.610 175.544 176.094 0.099 0.000 1.031 423 V CA -0.368 62.015 62.300 0.138 0.000 0.881 423 V CB 1.547 33.424 31.823 0.090 0.000 0.982 423 V HN 0.807 nan 8.190 nan 0.000 0.451 424 T N 5.972 120.571 114.554 0.075 0.000 2.991 424 T HA 0.568 4.919 4.350 0.001 0.000 0.303 424 T C -0.531 174.189 174.700 0.032 0.000 1.015 424 T CA -0.472 61.645 62.100 0.028 0.000 1.007 424 T CB 1.226 70.100 68.868 0.009 0.000 1.034 424 T HN 0.323 nan 8.240 nan 0.000 0.446 425 L N 2.267 123.500 121.223 0.017 0.000 2.421 425 L HA 0.441 4.782 4.340 0.001 0.000 0.263 425 L C 0.190 177.070 176.870 0.017 0.000 1.122 425 L CA -0.708 54.144 54.840 0.019 0.000 0.804 425 L CB 0.350 42.417 42.059 0.013 0.000 1.150 425 L HN 0.711 nan 8.230 nan 0.000 0.457 426 D N 1.703 122.115 120.400 0.020 0.000 2.689 426 D HA -0.222 4.419 4.640 0.001 0.000 0.237 426 D C 1.010 177.325 176.300 0.025 0.000 1.148 426 D CA 0.738 54.749 54.000 0.019 0.000 0.656 426 D CB -0.527 40.279 40.800 0.010 0.000 1.050 426 D HN 0.626 nan 8.370 nan 0.000 0.426 427 M N -0.369 119.251 119.600 0.034 0.000 2.213 427 M HA -0.151 4.329 4.480 0.001 0.000 0.263 427 M C 2.049 178.378 176.300 0.048 0.000 1.062 427 M CA 1.256 56.582 55.300 0.043 0.000 1.105 427 M CB 0.023 32.656 32.600 0.054 0.000 1.385 427 M HN -0.018 nan 8.290 nan 0.000 0.417 428 E N 0.484 120.709 120.200 0.042 0.000 2.204 428 E HA -0.169 4.182 4.350 0.001 0.000 0.195 428 E C 1.260 177.882 176.600 0.036 0.000 0.990 428 E CA 1.064 57.488 56.400 0.041 0.000 0.821 428 E CB -0.391 29.328 29.700 0.030 0.000 0.750 428 E HN 0.509 nan 8.360 nan 0.000 0.477 429 D N -0.230 120.188 120.400 0.029 0.000 2.350 429 D HA -0.082 4.559 4.640 0.001 0.000 0.216 429 D C 1.560 177.883 176.300 0.039 0.000 0.968 429 D CA 0.381 54.395 54.000 0.024 0.000 0.894 429 D CB -0.294 40.514 40.800 0.012 0.000 0.909 429 D HN 0.186 nan 8.370 nan 0.000 0.520 430 c N 0.473 119.106 118.600 0.053 0.000 2.468 430 c HA 0.209 4.779 4.570 0.001 0.000 0.277 430 c C 1.641 175.797 174.090 0.110 0.000 1.400 430 c CA -0.209 56.164 56.329 0.075 0.000 1.770 430 c CB -0.952 41.611 42.510 0.087 0.000 1.905 430 c HN 0.238 nan 8.230 nan 0.000 0.519 431 G N -0.745 108.119 108.800 0.106 0.000 2.380 431 G HA2 0.366 4.327 3.960 0.001 0.000 0.262 431 G HA3 0.366 4.327 3.960 0.001 0.000 0.262 431 G C -0.790 174.209 174.900 0.165 0.000 1.243 431 G CA 0.016 45.200 45.100 0.140 0.000 0.865 431 G HN 0.414 nan 8.290 nan 0.000 0.513 432 Y N 2.464 122.824 120.300 0.101 0.000 2.359 432 Y HA 0.286 4.837 4.550 0.001 0.000 0.330 432 Y C 0.561 176.513 175.900 0.087 0.000 1.143 432 Y CA 0.023 58.192 58.100 0.115 0.000 1.318 432 Y CB 0.668 39.234 38.460 0.178 0.000 1.234 432 Y HN 0.650 nan 8.280 nan 0.000 0.522 433 N N 0.000 118.301 118.700 -0.664 0.000 1.763 433 N HA 0.000 4.741 4.740 0.001 0.000 0.220 433 N CA 0.000 52.757 53.050 -0.489 0.000 0.885 433 N CB 0.000 38.339 38.487 -0.247 0.000 1.341 433 N HN 0.000 nan 8.380 nan 0.000 0.667