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_B 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 PVEXXXXSQD 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 0.000 174.377 174.600 -0.371 0.000 1.055 46 S CA 0.000 57.964 58.200 -0.394 0.000 1.107 46 S CB 0.000 63.110 63.200 -0.150 0.000 0.593 47 F N 2.934 122.932 119.950 0.081 0.000 2.732 47 F HA 0.147 4.672 4.527 -0.003 0.000 0.303 47 F C 2.235 178.083 175.800 0.079 0.000 1.110 47 F CA 0.390 58.446 58.000 0.093 0.000 1.355 47 F CB -0.449 38.623 39.000 0.120 0.000 1.081 47 F HN 0.498 nan 8.300 nan 0.000 0.565 48 V N -1.521 118.487 119.914 0.158 0.000 2.392 48 V HA -0.266 3.852 4.120 -0.003 0.000 0.249 48 V C 1.753 177.915 176.094 0.114 0.000 1.059 48 V CA 1.903 64.270 62.300 0.112 0.000 1.051 48 V CB -0.948 30.911 31.823 0.060 0.000 0.658 48 V HN 0.347 nan 8.190 nan 0.000 0.455 49 E N 0.280 120.551 120.200 0.119 0.000 2.401 49 E HA -0.062 4.286 4.350 -0.003 0.000 0.199 49 E C 1.908 178.612 176.600 0.173 0.000 1.023 49 E CA 1.443 57.922 56.400 0.132 0.000 0.859 49 E CB -0.217 29.549 29.700 0.110 0.000 0.780 49 E HN 0.662 nan 8.360 nan 0.000 0.523 50 M N 0.080 119.789 119.600 0.182 0.000 2.308 50 M HA 0.112 4.590 4.480 -0.003 0.000 0.269 50 M C 0.168 176.547 176.300 0.131 0.000 1.040 50 M CA -0.075 55.334 55.300 0.182 0.000 1.024 50 M CB 1.174 33.905 32.600 0.219 0.000 1.465 50 M HN -0.186 nan 8.290 nan 0.000 0.517 51 V N 2.460 122.440 119.914 0.111 0.000 2.740 51 V HA -0.029 4.089 4.120 -0.003 0.000 0.303 51 V C 0.320 176.429 176.094 0.025 0.000 1.054 51 V CA 0.435 62.774 62.300 0.065 0.000 1.106 51 V CB 0.462 32.317 31.823 0.052 0.000 0.957 51 V HN 0.510 nan 8.190 nan 0.000 0.486 52 D N 2.535 122.938 120.400 0.006 0.000 2.945 52 D HA -0.175 4.463 4.640 -0.003 0.000 0.225 52 D C 1.031 177.297 176.300 -0.057 0.000 1.158 52 D CA 1.252 55.237 54.000 -0.024 0.000 0.805 52 D CB -0.936 39.842 40.800 -0.036 0.000 1.098 52 D HN 0.917 nan 8.370 nan 0.000 0.426 53 N N 0.140 118.823 118.700 -0.028 0.000 2.398 53 N HA -0.057 4.681 4.740 -0.003 0.000 0.188 53 N C 0.336 175.831 175.510 -0.025 0.000 1.122 53 N CA 0.206 53.230 53.050 -0.042 0.000 0.866 53 N CB 0.088 38.610 38.487 0.058 0.000 0.970 53 N HN 0.347 nan 8.380 nan 0.000 0.462 54 L N 0.750 121.956 121.223 -0.029 0.000 2.309 54 L HA 0.501 4.839 4.340 -0.003 0.000 0.282 54 L C 0.429 177.217 176.870 -0.136 0.000 1.036 54 L CA -0.772 54.037 54.840 -0.051 0.000 0.806 54 L CB 1.364 43.441 42.059 0.029 0.000 1.220 54 L HN -0.064 nan 8.230 nan 0.000 0.429 55 R N 1.356 121.618 120.500 -0.397 0.000 2.950 55 R HA 0.908 5.246 4.340 -0.003 0.000 0.253 55 R C -0.404 175.372 176.300 -0.874 0.000 1.168 55 R CA -0.915 54.867 56.100 -0.531 0.000 1.014 55 R CB 1.946 31.995 30.300 -0.418 0.000 1.228 55 R HN 0.803 nan 8.270 nan 0.000 0.487 56 G N 0.283 108.755 108.800 -0.547 0.000 2.321 56 G HA2 0.190 4.149 3.960 -0.003 0.000 0.298 56 G HA3 0.190 4.149 3.960 -0.003 0.000 0.298 56 G C -1.649 173.181 174.900 -0.117 0.000 1.385 56 G CA -0.810 44.102 45.100 -0.313 0.000 0.856 56 G HN 0.161 nan 8.290 nan 0.000 0.584 57 K N 0.204 120.591 120.400 -0.022 0.000 2.095 57 K HA 0.639 4.957 4.320 -0.003 0.000 0.252 57 K C 0.371 176.917 176.600 -0.090 0.000 0.977 57 K CA -0.731 55.535 56.287 -0.035 0.000 0.900 57 K CB 1.568 34.072 32.500 0.006 0.000 1.060 57 K HN 0.486 nan 8.250 nan 0.000 0.449 58 S N 0.447 116.108 115.700 -0.065 0.000 2.506 58 S HA 0.270 4.738 4.470 -0.003 0.000 0.291 58 S C 0.974 175.553 174.600 -0.035 0.000 1.230 58 S CA 1.070 59.236 58.200 -0.056 0.000 1.107 58 S CB -1.052 62.137 63.200 -0.019 0.000 0.942 58 S HN 0.784 nan 8.310 nan 0.000 0.502 59 G N 4.249 113.022 108.800 -0.045 0.000 2.132 59 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.234 59 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.234 59 G C 0.339 175.247 174.900 0.013 0.000 0.989 59 G CA 0.502 45.601 45.100 -0.001 0.000 0.676 59 G HN 0.700 nan 8.290 nan 0.000 0.522 60 Q N -0.752 119.052 119.800 0.008 0.000 2.164 60 Q HA 0.469 4.807 4.340 -0.003 0.000 0.226 60 Q C 0.892 177.043 176.000 0.251 0.000 0.813 60 Q CA 0.326 56.190 55.803 0.101 0.000 0.978 60 Q CB 1.801 30.579 28.738 0.067 0.000 1.149 60 Q HN 1.631 nan 8.270 nan 0.000 0.489 61 G N 0.735 109.576 108.800 0.067 0.000 2.627 61 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.680 61 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.680 61 G C -1.520 173.310 174.900 -0.117 0.000 1.341 61 G CA -1.060 44.057 45.100 0.029 0.000 0.835 61 G HN 0.083 nan 8.290 nan 0.000 0.643 62 Y N 1.019 121.281 120.300 -0.063 0.000 2.327 62 Y HA 0.608 5.156 4.550 -0.003 0.000 0.336 62 Y C 0.793 176.624 175.900 -0.116 0.000 1.035 62 Y CA -0.050 57.969 58.100 -0.134 0.000 1.165 62 Y CB 1.082 39.473 38.460 -0.115 0.000 1.181 62 Y HN 0.724 nan 8.280 nan 0.000 0.494 63 Y N 0.467 120.808 120.300 0.067 0.000 2.536 63 Y HA 0.791 5.339 4.550 -0.003 0.000 0.347 63 Y C -1.533 174.398 175.900 0.051 0.000 1.000 63 Y CA -1.905 56.209 58.100 0.023 0.000 1.051 63 Y CB 0.805 39.316 38.460 0.084 0.000 1.259 63 Y HN 0.368 nan 8.280 nan 0.000 0.468 64 V N 2.192 122.246 119.914 0.233 0.000 2.628 64 V HA 0.354 4.472 4.120 -0.003 0.000 0.306 64 V C -0.481 175.742 176.094 0.215 0.000 1.045 64 V CA -0.849 61.551 62.300 0.166 0.000 0.905 64 V CB 1.633 33.490 31.823 0.056 0.000 0.997 64 V HN 0.978 nan 8.190 nan 0.000 0.436 65 E N 5.723 126.053 120.200 0.216 0.000 2.324 65 E HA 0.344 4.693 4.350 -0.003 0.000 0.271 65 E C -0.754 175.909 176.600 0.105 0.000 1.028 65 E CA 0.003 56.512 56.400 0.183 0.000 0.890 65 E CB 0.629 30.462 29.700 0.223 0.000 1.004 65 E HN 0.656 nan 8.360 nan 0.000 0.431 66 M N 2.222 121.865 119.600 0.070 0.000 2.658 66 M HA 0.329 4.807 4.480 -0.003 0.000 0.295 66 M C -0.651 175.669 176.300 0.034 0.000 1.248 66 M CA -0.935 54.377 55.300 0.020 0.000 0.843 66 M CB 2.499 35.082 32.600 -0.028 0.000 1.749 66 M HN 0.495 nan 8.290 nan 0.000 0.464 67 T N -0.316 114.250 114.554 0.021 0.000 2.841 67 T HA 0.784 5.132 4.350 -0.003 0.000 0.283 67 T C -0.613 174.105 174.700 0.030 0.000 1.000 67 T CA -0.835 61.281 62.100 0.027 0.000 0.977 67 T CB 1.382 70.264 68.868 0.025 0.000 0.979 67 T HN 0.602 nan 8.240 nan 0.000 0.446 68 V N -0.761 119.161 119.914 0.012 0.000 2.540 68 V HA 0.980 5.098 4.120 -0.003 0.000 0.302 68 V C 0.532 176.664 176.094 0.064 0.000 1.035 68 V CA 0.033 62.319 62.300 -0.024 0.000 0.873 68 V CB 0.417 32.062 31.823 -0.298 0.000 0.992 68 V HN 1.856 nan 8.190 nan 0.000 0.428 69 G N 3.354 112.226 108.800 0.121 0.000 2.746 69 G HA2 0.060 4.018 3.960 -0.003 0.000 0.685 69 G HA3 0.060 4.018 3.960 -0.003 0.000 0.685 69 G C -0.420 174.555 174.900 0.126 0.000 1.350 69 G CA -0.320 44.894 45.100 0.189 0.000 0.837 69 G HN 1.622 nan 8.290 nan 0.000 0.564 70 S N 2.659 118.432 115.700 0.121 0.000 2.596 70 S HA 0.694 5.162 4.470 -0.003 0.000 0.318 70 S C -2.136 172.507 174.600 0.071 0.000 1.097 70 S CA -0.744 57.505 58.200 0.082 0.000 1.080 70 S CB 2.465 65.708 63.200 0.073 0.000 0.991 70 S HN 0.787 nan 8.310 nan 0.000 0.471 71 P HA 0.232 nan 4.420 nan 0.000 0.272 71 P C -2.801 174.530 177.300 0.052 0.000 1.223 71 P CA -1.621 61.505 63.100 0.043 0.000 0.784 71 P CB -0.616 31.101 31.700 0.028 0.000 0.923 72 P HA 0.022 nan 4.420 nan 0.000 0.262 72 P C -0.528 176.797 177.300 0.041 0.000 1.199 72 P CA 0.629 63.755 63.100 0.045 0.000 0.763 72 P CB 0.291 32.009 31.700 0.030 0.000 0.790 73 Q N 1.789 121.622 119.800 0.054 0.000 2.340 73 Q HA 0.266 4.605 4.340 -0.003 0.000 0.259 73 Q C -0.040 175.978 176.000 0.030 0.000 0.964 73 Q CA -0.430 55.400 55.803 0.045 0.000 0.900 73 Q CB 0.889 29.678 28.738 0.086 0.000 1.228 73 Q HN 0.356 nan 8.270 nan 0.000 0.449 74 T N 4.088 118.654 114.554 0.021 0.000 2.814 74 T HA 0.390 4.739 4.350 -0.003 0.000 0.297 74 T C -0.150 174.563 174.700 0.021 0.000 0.956 74 T CA -0.014 62.101 62.100 0.025 0.000 1.123 74 T CB 0.164 69.048 68.868 0.027 0.000 0.902 74 T HN 0.335 nan 8.240 nan 0.000 0.528 75 L N 3.572 124.814 121.223 0.032 0.000 2.409 75 L HA 0.448 4.787 4.340 -0.003 0.000 0.262 75 L C -0.073 176.826 176.870 0.047 0.000 0.992 75 L CA -1.024 53.833 54.840 0.028 0.000 0.817 75 L CB 2.251 44.327 42.059 0.027 0.000 1.350 75 L HN 0.572 nan 8.230 nan 0.000 0.411 76 N N 2.982 121.687 118.700 0.008 0.000 2.422 76 N HA 0.469 5.207 4.740 -0.003 0.000 0.264 76 N C -1.103 174.465 175.510 0.097 0.000 1.063 76 N CA -0.518 52.530 53.050 -0.003 0.000 0.959 76 N CB 1.235 39.480 38.487 -0.404 0.000 1.087 76 N HN 0.254 nan 8.380 nan 0.000 0.483 77 I N 3.049 123.722 120.570 0.172 0.000 2.389 77 I HA 0.196 4.365 4.170 -0.003 0.000 0.288 77 I C -0.098 176.066 176.117 0.078 0.000 0.999 77 I CA -0.838 60.552 61.300 0.151 0.000 1.129 77 I CB 1.285 39.382 38.000 0.162 0.000 1.288 77 I HN 0.418 nan 8.210 nan 0.000 0.444 78 L N 7.719 128.868 121.223 -0.123 0.000 2.513 78 L HA 0.095 4.433 4.340 -0.003 0.000 0.272 78 L C -0.031 176.705 176.870 -0.222 0.000 1.187 78 L CA 0.416 55.013 54.840 -0.406 0.000 0.895 78 L CB 0.644 42.021 42.059 -1.137 0.000 1.147 78 L HN 0.337 nan 8.230 nan 0.000 0.483 79 V N 5.245 125.064 119.914 -0.159 0.000 2.405 79 V HA 0.181 4.300 4.120 -0.003 0.000 0.264 79 V C -0.221 175.784 176.094 -0.149 0.000 1.048 79 V CA -0.177 62.037 62.300 -0.144 0.000 0.966 79 V CB 0.746 32.499 31.823 -0.116 0.000 1.015 79 V HN 0.770 nan 8.190 nan 0.000 0.477 80 D N 3.183 123.502 120.400 -0.136 0.000 2.469 80 D HA 0.271 4.909 4.640 -0.003 0.000 0.251 80 D C 1.011 177.286 176.300 -0.042 0.000 1.173 80 D CA -0.232 53.721 54.000 -0.078 0.000 0.882 80 D CB 1.751 42.520 40.800 -0.051 0.000 1.129 80 D HN 0.570 nan 8.370 nan 0.000 0.549 81 T N -0.188 114.347 114.554 -0.031 0.000 3.129 81 T HA 0.172 4.520 4.350 -0.003 0.000 0.251 81 T C 1.523 176.367 174.700 0.241 0.000 1.117 81 T CA 0.180 62.317 62.100 0.062 0.000 1.034 81 T CB 0.295 69.078 68.868 -0.142 0.000 0.968 81 T HN 0.297 nan 8.240 nan 0.000 0.526 82 G N 0.982 109.890 108.800 0.180 0.000 3.189 82 G HA2 0.439 4.397 3.960 -0.003 0.000 0.225 82 G HA3 0.439 4.397 3.960 -0.003 0.000 0.225 82 G C 0.317 175.361 174.900 0.240 0.000 1.159 82 G CA 0.130 45.376 45.100 0.244 0.000 0.763 82 G HN 0.769 nan 8.290 nan 0.000 0.549 83 S N -2.156 113.641 115.700 0.161 0.000 2.688 83 S HA 0.640 5.108 4.470 -0.003 0.000 0.275 83 S C 0.024 174.664 174.600 0.066 0.000 1.175 83 S CA -0.118 58.158 58.200 0.126 0.000 0.818 83 S CB 1.677 65.070 63.200 0.323 0.000 1.157 83 S HN -0.069 nan 8.310 nan 0.000 0.482 84 S N 0.020 115.756 115.700 0.059 0.000 2.787 84 S HA 0.370 4.838 4.470 -0.003 0.000 0.255 84 S C -0.494 174.187 174.600 0.135 0.000 1.051 84 S CA -0.394 57.843 58.200 0.061 0.000 1.124 84 S CB -0.252 62.954 63.200 0.010 0.000 1.104 84 S HN 0.691 nan 8.310 nan 0.000 0.623 85 N N 1.468 120.280 118.700 0.187 0.000 2.456 85 N HA 0.438 5.176 4.740 -0.003 0.000 0.288 85 N C -1.214 174.497 175.510 0.335 0.000 1.059 85 N CA -0.372 52.837 53.050 0.264 0.000 0.946 85 N CB 0.661 39.332 38.487 0.307 0.000 1.150 85 N HN 0.137 nan 8.380 nan 0.000 0.479 86 F N 2.630 122.667 119.950 0.144 0.000 2.390 86 F HA 0.666 5.190 4.527 -0.005 0.000 0.361 86 F C -0.392 175.437 175.800 0.048 0.000 1.124 86 F CA -1.146 56.897 58.000 0.072 0.000 1.149 86 F CB -0.151 38.879 39.000 0.050 0.000 1.160 86 F HN 0.483 nan 8.300 nan 0.000 0.501 87 A N 5.689 128.277 122.820 -0.387 0.000 2.435 87 A HA 0.843 5.161 4.320 -0.003 0.000 0.304 87 A C -1.433 175.799 177.584 -0.587 0.000 1.064 87 A CA -0.342 51.354 52.037 -0.569 0.000 0.727 87 A CB 1.611 20.155 19.000 -0.760 0.000 1.284 87 A HN 1.173 nan 8.150 nan 0.000 0.415 88 V N -0.827 118.788 119.914 -0.498 0.000 2.925 88 V HA 0.903 5.021 4.120 -0.003 0.000 0.311 88 V C 0.371 176.430 176.094 -0.058 0.000 1.104 88 V CA -0.300 61.860 62.300 -0.232 0.000 0.954 88 V CB 1.233 32.885 31.823 -0.286 0.000 1.022 88 V HN 1.673 nan 8.190 nan 0.000 0.427 89 G N 1.503 110.373 108.800 0.117 0.000 2.313 89 G HA2 0.517 4.475 3.960 -0.003 0.000 0.250 89 G HA3 0.517 4.475 3.960 -0.003 0.000 0.250 89 G C 0.523 175.482 174.900 0.098 0.000 1.281 89 G CA 0.201 45.359 45.100 0.097 0.000 0.917 89 G HN 1.917 nan 8.290 nan 0.000 0.501 90 A N 1.474 124.313 122.820 0.032 0.000 2.603 90 A HA 0.789 5.107 4.320 -0.003 0.000 0.277 90 A C 0.741 178.229 177.584 -0.161 0.000 1.158 90 A CA 0.760 52.833 52.037 0.059 0.000 0.962 90 A CB 0.152 19.167 19.000 0.025 0.000 1.189 90 A HN 1.810 nan 8.150 nan 0.000 0.552 91 A N -0.062 122.467 122.820 -0.485 0.000 2.606 91 A HA 0.764 5.083 4.320 -0.003 0.000 0.293 91 A C -3.318 173.661 177.584 -1.008 0.000 1.082 91 A CA -1.481 50.094 52.037 -0.769 0.000 0.685 91 A CB 0.534 19.346 19.000 -0.314 0.000 1.284 91 A HN 0.003 nan 8.150 nan 0.000 0.408 92 P HA 0.259 nan 4.420 nan 0.000 0.265 92 P C -0.867 176.301 177.300 -0.220 0.000 1.193 92 P CA 0.587 63.411 63.100 -0.461 0.000 0.765 92 P CB 0.216 31.777 31.700 -0.231 0.000 0.823 93 H N 4.091 122.999 119.070 -0.270 0.000 2.894 93 H HA 0.207 4.761 4.556 -0.002 0.000 0.367 93 H C -1.946 173.228 175.328 -0.256 0.000 1.144 93 H CA -2.059 53.833 56.048 -0.259 0.000 1.180 93 H CB 2.445 32.031 29.762 -0.294 0.000 1.758 93 H HN 0.191 nan 8.280 nan 0.000 0.541 94 P HA -0.108 nan 4.420 nan 0.000 0.223 94 P C 0.749 177.998 177.300 -0.085 0.000 1.144 94 P CA 1.003 63.863 63.100 -0.400 0.000 0.783 94 P CB 0.074 31.410 31.700 -0.608 0.000 0.771 95 F N -1.237 118.714 119.950 0.002 0.000 2.721 95 F HA 0.260 4.785 4.527 -0.003 0.000 0.301 95 F C 1.327 176.893 175.800 -0.389 0.000 1.096 95 F CA -0.907 57.025 58.000 -0.114 0.000 1.308 95 F CB -0.626 38.381 39.000 0.012 0.000 1.086 95 F HN -0.211 nan 8.300 nan 0.000 0.587 96 L N 0.580 121.680 121.223 -0.205 0.000 2.275 96 L HA 0.272 4.610 4.340 -0.003 0.000 0.288 96 L C 1.319 178.017 176.870 -0.287 0.000 1.046 96 L CA -0.434 54.197 54.840 -0.349 0.000 0.805 96 L CB 1.101 42.950 42.059 -0.349 0.000 1.193 96 L HN 0.076 nan 8.230 nan 0.000 0.426 97 H N 3.303 122.337 119.070 -0.060 0.000 2.544 97 H HA 0.145 4.699 4.556 -0.003 0.000 0.269 97 H C 0.154 175.462 175.328 -0.033 0.000 0.970 97 H CA 0.315 56.341 56.048 -0.036 0.000 1.219 97 H CB 0.459 30.188 29.762 -0.056 0.000 1.421 97 H HN 0.562 nan 8.280 nan 0.000 0.555 98 R N -0.538 119.991 120.500 0.048 0.000 2.692 98 R HA 0.416 4.754 4.340 -0.003 0.000 0.269 98 R C -1.825 174.499 176.300 0.040 0.000 1.030 98 R CA -1.000 55.085 56.100 -0.026 0.000 0.882 98 R CB 1.716 31.984 30.300 -0.053 0.000 1.250 98 R HN 0.007 nan 8.270 nan 0.000 0.465 99 Y N -1.874 118.401 120.300 -0.043 0.000 2.656 99 Y HA 0.457 5.005 4.550 -0.003 0.000 0.334 99 Y C -1.594 174.333 175.900 0.046 0.000 1.179 99 Y CA -1.720 56.362 58.100 -0.031 0.000 1.050 99 Y CB 0.672 39.090 38.460 -0.071 0.000 1.308 99 Y HN 0.595 nan 8.280 nan 0.000 0.456 100 Y N 3.184 123.545 120.300 0.101 0.000 2.605 100 Y HA 0.244 4.792 4.550 -0.004 0.000 0.336 100 Y C -0.385 175.543 175.900 0.047 0.000 1.111 100 Y CA -0.487 57.623 58.100 0.017 0.000 1.422 100 Y CB 0.638 39.089 38.460 -0.016 0.000 1.193 100 Y HN 0.691 nan 8.280 nan 0.000 0.526 101 Q N 7.511 127.230 119.800 -0.135 0.000 2.509 101 Q HA 0.240 4.578 4.340 -0.003 0.000 0.236 101 Q C 0.962 176.677 176.000 -0.474 0.000 1.073 101 Q CA -0.417 55.234 55.803 -0.254 0.000 0.867 101 Q CB 0.883 29.521 28.738 -0.167 0.000 1.181 101 Q HN 0.813 nan 8.270 nan 0.000 0.526 102 R N 1.069 121.081 120.500 -0.814 0.000 2.127 102 R HA -0.198 4.140 4.340 -0.003 0.000 0.238 102 R C 2.130 178.114 176.300 -0.527 0.000 1.134 102 R CA 1.481 56.982 56.100 -0.999 0.000 0.975 102 R CB 0.104 29.578 30.300 -1.377 0.000 0.865 102 R HN 0.588 nan 8.270 nan 0.000 0.447 103 Q N 0.894 120.494 119.800 -0.333 0.000 2.291 103 Q HA -0.136 4.202 4.340 -0.003 0.000 0.205 103 Q C 1.522 177.467 176.000 -0.093 0.000 0.970 103 Q CA 1.382 57.089 55.803 -0.159 0.000 0.876 103 Q CB -0.146 28.526 28.738 -0.110 0.000 0.935 103 Q HN 0.427 nan 8.270 nan 0.000 0.455 104 L N 1.115 122.275 121.223 -0.106 0.000 2.611 104 L HA 0.216 4.554 4.340 -0.003 0.000 0.229 104 L C 0.806 177.674 176.870 -0.004 0.000 1.137 104 L CA -0.175 54.636 54.840 -0.048 0.000 0.901 104 L CB 0.343 42.371 42.059 -0.052 0.000 1.098 104 L HN 0.018 nan 8.230 nan 0.000 0.456 105 S N -1.001 114.705 115.700 0.010 0.000 2.473 105 S HA 0.263 4.731 4.470 -0.003 0.000 0.307 105 S C 1.015 175.688 174.600 0.122 0.000 1.094 105 S CA -0.423 57.832 58.200 0.092 0.000 1.070 105 S CB 1.588 64.894 63.200 0.176 0.000 1.019 105 S HN 0.241 nan 8.310 nan 0.000 0.480 106 S N 2.547 118.311 115.700 0.107 0.000 2.501 106 S HA -0.028 4.440 4.470 -0.003 0.000 0.220 106 S C 1.373 176.038 174.600 0.109 0.000 0.997 106 S CA 0.827 59.084 58.200 0.095 0.000 0.919 106 S CB -0.577 62.661 63.200 0.064 0.000 0.778 106 S HN 0.858 nan 8.310 nan 0.000 0.523 107 T N -2.143 112.491 114.554 0.134 0.000 3.069 107 T HA 0.225 4.573 4.350 -0.003 0.000 0.252 107 T C 0.273 175.063 174.700 0.150 0.000 1.053 107 T CA -0.543 61.627 62.100 0.117 0.000 0.964 107 T CB -0.719 68.210 68.868 0.102 0.000 1.005 107 T HN 0.416 nan 8.240 nan 0.000 0.532 108 Y N 3.302 123.657 120.300 0.092 0.000 2.620 108 Y HA 0.366 4.914 4.550 -0.002 0.000 0.330 108 Y C 0.112 176.057 175.900 0.075 0.000 1.186 108 Y CA -0.802 57.364 58.100 0.109 0.000 1.467 108 Y CB 0.350 38.869 38.460 0.099 0.000 1.262 108 Y HN 0.051 nan 8.280 nan 0.000 0.550 109 R N 4.766 124.812 120.500 -0.757 0.000 2.513 109 R HA 0.189 4.527 4.340 -0.003 0.000 0.301 109 R C -1.433 174.327 176.300 -0.899 0.000 0.968 109 R CA -1.078 54.628 56.100 -0.657 0.000 0.872 109 R CB 1.242 31.388 30.300 -0.257 0.000 1.177 109 R HN 0.639 nan 8.270 nan 0.000 0.444 110 D N 2.757 122.772 120.400 -0.641 0.000 2.351 110 D HA 0.074 4.712 4.640 -0.003 0.000 0.251 110 D C 0.546 176.780 176.300 -0.110 0.000 1.137 110 D CA -0.035 53.809 54.000 -0.259 0.000 0.879 110 D CB 1.245 42.042 40.800 -0.005 0.000 1.181 110 D HN 0.475 nan 8.370 nan 0.000 0.448 111 L N 3.167 124.374 121.223 -0.027 0.000 2.607 111 L HA 0.210 4.548 4.340 -0.003 0.000 0.228 111 L C 0.771 177.658 176.870 0.028 0.000 1.123 111 L CA -0.128 54.714 54.840 0.005 0.000 0.890 111 L CB -0.042 42.035 42.059 0.029 0.000 1.103 111 L HN 0.458 nan 8.230 nan 0.000 0.468 112 R N 1.005 121.531 120.500 0.044 0.000 3.264 112 R HA -0.197 4.141 4.340 -0.003 0.000 0.251 112 R C -0.190 176.139 176.300 0.049 0.000 0.971 112 R CA 0.656 56.785 56.100 0.048 0.000 0.658 112 R CB -1.439 28.881 30.300 0.033 0.000 1.095 112 R HN 0.211 nan 8.270 nan 0.000 0.443 113 K N -0.119 120.319 120.400 0.063 0.000 2.565 113 K HA 0.401 4.719 4.320 -0.003 0.000 0.251 113 K C -0.230 176.419 176.600 0.082 0.000 0.956 113 K CA -0.158 56.167 56.287 0.063 0.000 0.809 113 K CB 1.701 34.236 32.500 0.057 0.000 1.267 113 K HN 0.191 nan 8.250 nan 0.000 0.438 114 G N 1.425 110.271 108.800 0.077 0.000 2.476 114 G HA2 0.548 4.506 3.960 -0.003 0.000 0.286 114 G HA3 0.548 4.506 3.960 -0.003 0.000 0.286 114 G C -1.245 173.716 174.900 0.102 0.000 1.177 114 G CA -0.465 44.693 45.100 0.096 0.000 0.870 114 G HN 0.367 nan 8.290 nan 0.000 0.528 115 V N 1.406 121.403 119.914 0.139 0.000 2.932 115 V HA 0.665 4.783 4.120 -0.003 0.000 0.307 115 V C -1.913 174.225 176.094 0.073 0.000 1.147 115 V CA -1.055 61.307 62.300 0.102 0.000 0.951 115 V CB 1.855 33.748 31.823 0.117 0.000 1.031 115 V HN 0.810 nan 8.190 nan 0.000 0.426 116 Y N 5.597 125.781 120.300 -0.193 0.000 2.335 116 Y HA 0.786 5.333 4.550 -0.005 0.000 0.338 116 Y C -1.028 174.511 175.900 -0.601 0.000 0.977 116 Y CA -0.599 57.294 58.100 -0.346 0.000 1.114 116 Y CB 2.032 40.366 38.460 -0.210 0.000 1.182 116 Y HN 0.465 nan 8.280 nan 0.000 0.463 117 V N 8.974 127.875 119.914 -1.688 0.000 2.409 117 V HA 0.410 4.529 4.120 -0.003 0.000 0.290 117 V C -2.448 172.604 176.094 -1.736 0.000 1.017 117 V CA -1.742 59.540 62.300 -1.697 0.000 0.841 117 V CB 1.345 32.092 31.823 -1.793 0.000 1.003 117 V HN 0.678 nan 8.190 nan 0.000 0.426 118 P HA 0.554 nan 4.420 nan 0.000 0.290 118 P C -1.604 175.248 177.300 -0.747 0.000 1.275 118 P CA -0.359 62.242 63.100 -0.832 0.000 0.841 118 P CB 1.312 32.755 31.700 -0.428 0.000 1.042 119 Y N -1.116 119.090 120.300 -0.156 0.000 2.693 119 Y HA 0.325 4.874 4.550 -0.001 0.000 0.331 119 Y C 2.159 178.055 175.900 -0.007 0.000 1.092 119 Y CA -0.583 57.491 58.100 -0.044 0.000 1.131 119 Y CB 0.368 38.850 38.460 0.037 0.000 1.318 119 Y HN 0.145 nan 8.280 nan 0.000 0.510 120 T N -0.732 113.937 114.554 0.191 0.000 2.746 120 T HA -0.204 4.144 4.350 -0.003 0.000 0.267 120 T C 1.584 176.350 174.700 0.111 0.000 1.039 120 T CA 2.029 64.190 62.100 0.102 0.000 1.142 120 T CB -0.106 68.798 68.868 0.060 0.000 0.866 120 T HN 0.564 nan 8.240 nan 0.000 0.444 121 Q N 0.288 120.174 119.800 0.143 0.000 2.165 121 Q HA 0.279 4.618 4.340 -0.003 0.000 0.197 121 Q C 0.994 177.092 176.000 0.162 0.000 0.952 121 Q CA 0.955 56.832 55.803 0.123 0.000 0.848 121 Q CB 0.189 28.982 28.738 0.092 0.000 0.931 121 Q HN 0.522 nan 8.270 nan 0.000 0.470 122 G N -0.844 108.103 108.800 0.244 0.000 2.731 122 G HA2 0.553 4.511 3.960 -0.003 0.000 0.309 122 G HA3 0.553 4.511 3.960 -0.003 0.000 0.309 122 G C -1.744 173.345 174.900 0.316 0.000 1.273 122 G CA -0.504 44.762 45.100 0.277 0.000 0.798 122 G HN 0.137 nan 8.290 nan 0.000 0.509 123 K N -1.158 119.397 120.400 0.259 0.000 2.575 123 K HA 0.583 4.901 4.320 -0.003 0.000 0.279 123 K C -1.506 175.106 176.600 0.022 0.000 0.969 123 K CA -1.051 55.241 56.287 0.009 0.000 0.868 123 K CB 2.212 34.710 32.500 -0.004 0.000 1.457 123 K HN 1.001 nan 8.250 nan 0.000 0.426 124 W N 0.435 121.591 121.300 -0.241 0.000 3.075 124 W HA 0.624 5.282 4.660 -0.003 0.000 0.334 124 W C -1.677 174.777 176.519 -0.108 0.000 1.243 124 W CA -0.627 56.587 57.345 -0.219 0.000 1.170 124 W CB 1.361 30.519 29.460 -0.503 0.000 1.452 124 W HN 0.774 nan 8.180 nan 0.000 0.572 125 E N 0.526 121.024 120.200 0.496 0.000 2.272 125 E HA 0.616 4.965 4.350 -0.003 0.000 0.269 125 E C -0.508 176.391 176.600 0.498 0.000 0.877 125 E CA -0.497 56.165 56.400 0.437 0.000 0.755 125 E CB 2.604 32.469 29.700 0.275 0.000 1.192 125 E HN 0.748 nan 8.360 nan 0.000 0.422 126 G N 2.232 111.326 108.800 0.491 0.000 2.827 126 G HA2 0.429 4.388 3.960 -0.003 0.000 0.296 126 G HA3 0.429 4.388 3.960 -0.003 0.000 0.296 126 G C -1.311 173.721 174.900 0.221 0.000 1.362 126 G CA -0.612 44.660 45.100 0.287 0.000 0.809 126 G HN 0.458 nan 8.290 nan 0.000 0.522 127 E N -0.127 120.165 120.200 0.153 0.000 2.199 127 E HA 0.438 4.786 4.350 -0.003 0.000 0.265 127 E C -0.500 176.198 176.600 0.163 0.000 0.882 127 E CA -0.481 56.005 56.400 0.144 0.000 0.759 127 E CB 2.552 32.322 29.700 0.118 0.000 1.148 127 E HN 0.256 nan 8.360 nan 0.000 0.412 128 L N 2.227 123.543 121.223 0.156 0.000 2.417 128 L HA 0.610 4.949 4.340 -0.003 0.000 0.268 128 L C 0.708 177.671 176.870 0.156 0.000 1.158 128 L CA 0.111 55.043 54.840 0.153 0.000 0.819 128 L CB 0.760 42.893 42.059 0.124 0.000 1.112 128 L HN 0.700 nan 8.230 nan 0.000 0.458 129 G N 0.366 109.263 108.800 0.163 0.000 2.495 129 G HA2 0.539 4.497 3.960 -0.003 0.000 0.294 129 G HA3 0.539 4.497 3.960 -0.003 0.000 0.294 129 G C -1.286 173.685 174.900 0.118 0.000 1.397 129 G CA -0.246 44.922 45.100 0.112 0.000 0.790 129 G HN 0.566 nan 8.290 nan 0.000 0.486 130 T N -1.645 112.928 114.554 0.032 0.000 2.893 130 T HA 0.781 5.130 4.350 -0.003 0.000 0.291 130 T C -1.383 173.391 174.700 0.125 0.000 1.028 130 T CA -0.666 61.487 62.100 0.088 0.000 0.995 130 T CB 2.863 71.756 68.868 0.041 0.000 1.051 130 T HN 0.621 nan 8.240 nan 0.000 0.470 131 D N 0.349 120.857 120.400 0.181 0.000 2.639 131 D HA 0.337 4.976 4.640 -0.003 0.000 0.271 131 D C -0.933 175.462 176.300 0.157 0.000 1.254 131 D CA -0.704 53.418 54.000 0.202 0.000 0.810 131 D CB 1.874 42.872 40.800 0.330 0.000 1.351 131 D HN 0.667 nan 8.370 nan 0.000 0.427 132 L N 1.111 122.415 121.223 0.136 0.000 2.360 132 L HA 0.452 4.790 4.340 -0.003 0.000 0.276 132 L C -0.199 176.737 176.870 0.111 0.000 1.121 132 L CA -0.493 54.410 54.840 0.105 0.000 0.845 132 L CB 0.968 43.075 42.059 0.081 0.000 1.143 132 L HN 0.062 nan 8.230 nan 0.000 0.452 133 V N 2.190 122.177 119.914 0.120 0.000 2.656 133 V HA 0.648 4.766 4.120 -0.003 0.000 0.307 133 V C -0.163 175.998 176.094 0.110 0.000 1.051 133 V CA -0.471 61.903 62.300 0.124 0.000 0.893 133 V CB 2.016 33.948 31.823 0.182 0.000 0.999 133 V HN 0.919 nan 8.190 nan 0.000 0.426 134 S N 3.725 119.463 115.700 0.062 0.000 2.588 134 S HA 0.808 5.276 4.470 -0.003 0.000 0.275 134 S C -1.138 173.473 174.600 0.018 0.000 1.130 134 S CA -0.818 57.416 58.200 0.056 0.000 0.855 134 S CB 1.973 65.195 63.200 0.036 0.000 1.116 134 S HN 0.491 nan 8.310 nan 0.000 0.472 135 I N 2.034 122.623 120.570 0.031 0.000 2.405 135 I HA 0.349 4.517 4.170 -0.003 0.000 0.280 135 I C -1.978 174.143 176.117 0.007 0.000 1.027 135 I CA -2.393 58.919 61.300 0.019 0.000 1.161 135 I CB 1.799 39.823 38.000 0.040 0.000 1.300 135 I HN 0.459 nan 8.210 nan 0.000 0.463 136 P HA -0.196 nan 4.420 nan 0.000 0.216 136 P C 0.689 177.803 177.300 -0.310 0.000 1.154 136 P CA 1.605 64.596 63.100 -0.181 0.000 0.865 136 P CB 0.047 31.612 31.700 -0.225 0.000 0.789 137 H N -1.694 117.408 119.070 0.053 0.000 2.524 137 H HA 0.447 5.001 4.556 -0.003 0.000 0.297 137 H C 1.075 176.448 175.328 0.076 0.000 1.115 137 H CA 0.072 56.157 56.048 0.061 0.000 1.027 137 H CB 0.042 29.839 29.762 0.059 0.000 1.591 137 H HN 0.118 nan 8.280 nan 0.000 0.543 138 G N 1.225 110.102 108.800 0.127 0.000 3.212 138 G HA2 0.320 4.279 3.960 -0.003 0.000 0.188 138 G HA3 0.320 4.279 3.960 -0.003 0.000 0.188 138 G C -2.460 172.513 174.900 0.121 0.000 1.254 138 G CA -1.249 43.933 45.100 0.136 0.000 0.957 138 G HN -0.053 nan 8.290 nan 0.000 0.596 139 P HA 0.135 nan 4.420 nan 0.000 0.271 139 P C -0.781 176.554 177.300 0.058 0.000 1.218 139 P CA -0.298 62.862 63.100 0.100 0.000 0.780 139 P CB 0.863 32.622 31.700 0.098 0.000 0.901 140 N N 1.848 120.574 118.700 0.043 0.000 3.050 140 N HA 0.252 4.990 4.740 -0.003 0.000 0.289 140 N C -0.579 174.942 175.510 0.018 0.000 1.209 140 N CA -0.188 52.876 53.050 0.023 0.000 1.154 140 N CB -0.809 37.688 38.487 0.016 0.000 1.444 140 N HN 0.193 nan 8.380 nan 0.000 0.529 141 V N -1.404 118.520 119.914 0.016 0.000 3.188 141 V HA 0.717 4.836 4.120 -0.003 0.000 0.305 141 V C -0.304 175.794 176.094 0.006 0.000 1.232 141 V CA -0.901 61.400 62.300 0.002 0.000 1.043 141 V CB 1.854 33.665 31.823 -0.019 0.000 1.068 141 V HN 0.143 nan 8.190 nan 0.000 0.439 142 T N 2.032 116.584 114.554 -0.004 0.000 2.879 142 T HA 0.746 5.094 4.350 -0.003 0.000 0.290 142 T C -0.467 174.225 174.700 -0.014 0.000 0.993 142 T CA -0.417 61.688 62.100 0.009 0.000 0.975 142 T CB 1.441 70.320 68.868 0.017 0.000 0.981 142 T HN 1.497 nan 8.240 nan 0.000 0.439 143 V N 1.109 121.017 119.914 -0.010 0.000 2.864 143 V HA 0.735 4.854 4.120 -0.003 0.000 0.314 143 V C -0.248 175.847 176.094 0.003 0.000 1.073 143 V CA -1.559 60.710 62.300 -0.052 0.000 0.956 143 V CB 1.924 33.641 31.823 -0.177 0.000 1.023 143 V HN 0.843 nan 8.190 nan 0.000 0.435 144 R N 1.986 122.481 120.500 -0.009 0.000 2.202 144 R HA 0.761 5.099 4.340 -0.003 0.000 0.334 144 R C -0.293 176.026 176.300 0.032 0.000 1.036 144 R CA 0.340 56.458 56.100 0.030 0.000 0.878 144 R CB 0.751 31.063 30.300 0.019 0.000 1.067 144 R HN 1.228 nan 8.270 nan 0.000 0.457 145 A N 4.147 127.031 122.820 0.107 0.000 2.454 145 A HA 0.414 4.733 4.320 -0.003 0.000 0.302 145 A C -1.025 176.686 177.584 0.211 0.000 1.079 145 A CA -1.080 51.046 52.037 0.149 0.000 0.731 145 A CB 1.267 20.424 19.000 0.262 0.000 1.299 145 A HN 0.783 nan 8.150 nan 0.000 0.413 146 N N 0.546 119.370 118.700 0.207 0.000 2.454 146 N HA 0.259 4.997 4.740 -0.003 0.000 0.260 146 N C -0.858 174.837 175.510 0.307 0.000 1.218 146 N CA 0.843 54.023 53.050 0.216 0.000 0.904 146 N CB 0.369 38.964 38.487 0.179 0.000 1.065 146 N HN 0.512 nan 8.380 nan 0.000 0.462 147 I N 0.957 121.662 120.570 0.226 0.000 2.499 147 I HA 0.316 4.485 4.170 -0.003 0.000 0.288 147 I C -0.245 175.923 176.117 0.085 0.000 1.048 147 I CA -0.981 60.386 61.300 0.112 0.000 1.062 147 I CB 1.895 39.928 38.000 0.055 0.000 1.238 147 I HN 0.363 nan 8.210 nan 0.000 0.426 148 A N 5.102 127.911 122.820 -0.019 0.000 2.279 148 A HA 0.757 5.075 4.320 -0.003 0.000 0.306 148 A C 0.263 177.759 177.584 -0.147 0.000 1.300 148 A CA -0.441 51.597 52.037 0.001 0.000 0.925 148 A CB 0.484 19.554 19.000 0.117 0.000 1.152 148 A HN 0.803 nan 8.150 nan 0.000 0.544 149 A N 4.137 126.961 122.820 0.007 0.000 2.415 149 A HA 0.519 4.837 4.320 -0.003 0.000 0.309 149 A C 0.130 177.674 177.584 -0.066 0.000 1.356 149 A CA -0.330 51.720 52.037 0.021 0.000 0.998 149 A CB -0.604 18.455 19.000 0.099 0.000 1.145 149 A HN 0.773 nan 8.150 nan 0.000 0.545 150 I N 3.379 123.832 120.570 -0.194 0.000 2.581 150 I HA 0.001 4.169 4.170 -0.003 0.000 0.285 150 I C 1.651 177.759 176.117 -0.016 0.000 1.129 150 I CA 0.467 61.653 61.300 -0.189 0.000 1.397 150 I CB 0.775 38.561 38.000 -0.356 0.000 1.399 150 I HN 0.831 nan 8.210 nan 0.000 0.537 151 T N 1.694 116.274 114.554 0.045 0.000 3.034 151 T HA 0.167 4.515 4.350 -0.003 0.000 0.248 151 T C 0.352 175.097 174.700 0.075 0.000 1.040 151 T CA -0.152 61.970 62.100 0.037 0.000 1.107 151 T CB 0.095 68.986 68.868 0.039 0.000 0.932 151 T HN 0.671 nan 8.240 nan 0.000 0.474 152 E N 1.205 121.487 120.200 0.136 0.000 2.356 152 E HA 0.639 4.987 4.350 -0.003 0.000 0.275 152 E C -1.341 175.391 176.600 0.221 0.000 0.904 152 E CA -1.163 55.334 56.400 0.162 0.000 0.757 152 E CB 2.187 31.962 29.700 0.125 0.000 1.232 152 E HN 0.276 nan 8.360 nan 0.000 0.442 153 S N 0.984 116.825 115.700 0.235 0.000 2.570 153 S HA 0.585 5.053 4.470 -0.003 0.000 0.270 153 S C -1.623 173.120 174.600 0.238 0.000 1.149 153 S CA -0.974 57.372 58.200 0.243 0.000 0.837 153 S CB 2.012 65.336 63.200 0.206 0.000 1.124 153 S HN 0.549 nan 8.310 nan 0.000 0.465 154 D N 0.454 120.993 120.400 0.231 0.000 2.476 154 D HA 0.386 5.024 4.640 -0.003 0.000 0.251 154 D C -0.778 175.659 176.300 0.228 0.000 1.291 154 D CA -0.346 53.779 54.000 0.208 0.000 0.939 154 D CB 0.670 41.571 40.800 0.167 0.000 1.221 154 D HN 0.728 nan 8.370 nan 0.000 0.567 155 K N 2.045 122.587 120.400 0.236 0.000 3.069 155 K HA -0.259 4.059 4.320 -0.003 0.000 0.267 155 K C 0.311 177.056 176.600 0.240 0.000 1.082 155 K CA 0.484 56.907 56.287 0.227 0.000 0.782 155 K CB -1.398 31.210 32.500 0.180 0.000 1.230 155 K HN 0.415 nan 8.250 nan 0.000 0.488 156 F N 0.604 120.583 119.950 0.048 0.000 2.208 156 F HA 0.202 4.728 4.527 -0.002 0.000 0.282 156 F C 0.737 176.474 175.800 -0.104 0.000 1.071 156 F CA 0.290 58.247 58.000 -0.071 0.000 1.228 156 F CB 0.211 39.077 39.000 -0.223 0.000 1.088 156 F HN -0.071 nan 8.300 nan 0.000 0.512 157 F N 2.146 122.028 119.950 -0.113 0.000 2.484 157 F HA 0.257 4.782 4.527 -0.002 0.000 0.360 157 F C 0.201 175.864 175.800 -0.229 0.000 1.101 157 F CA -0.306 57.442 58.000 -0.419 0.000 1.251 157 F CB -0.060 38.700 39.000 -0.401 0.000 1.132 157 F HN -0.211 nan 8.300 nan 0.000 0.570 158 I N 2.855 123.184 120.570 -0.401 0.000 2.377 158 I HA 0.160 4.328 4.170 -0.003 0.000 0.293 158 I C -0.015 175.773 176.117 -0.548 0.000 0.987 158 I CA -0.952 60.127 61.300 -0.368 0.000 1.185 158 I CB 1.273 39.103 38.000 -0.283 0.000 1.341 158 I HN 0.466 nan 8.210 nan 0.000 0.455 159 N N 4.476 122.649 118.700 -0.877 0.000 2.452 159 N HA 0.159 4.897 4.740 -0.003 0.000 0.266 159 N C 0.860 176.088 175.510 -0.471 0.000 1.209 159 N CA 1.415 53.870 53.050 -0.991 0.000 0.929 159 N CB 0.628 38.257 38.487 -1.430 0.000 1.063 159 N HN 0.858 nan 8.380 nan 0.000 0.472 160 G N 1.853 110.465 108.800 -0.314 0.000 2.159 160 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.256 160 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.256 160 G C 0.996 175.807 174.900 -0.147 0.000 0.977 160 G CA 0.822 45.827 45.100 -0.158 0.000 0.652 160 G HN 0.833 nan 8.290 nan 0.000 0.531 161 S N -0.278 115.262 115.700 -0.267 0.000 2.436 161 S HA 0.018 4.487 4.470 -0.003 0.000 0.228 161 S C 1.383 175.900 174.600 -0.139 0.000 1.014 161 S CA 1.371 59.432 58.200 -0.230 0.000 0.950 161 S CB -0.259 62.594 63.200 -0.578 0.000 0.784 161 S HN 1.459 nan 8.310 nan 0.000 0.504 162 N N 0.579 119.126 118.700 -0.256 0.000 2.878 162 N HA -0.124 4.614 4.740 -0.003 0.000 0.247 162 N C -0.610 174.632 175.510 -0.447 0.000 1.021 162 N CA 0.984 53.894 53.050 -0.235 0.000 0.873 162 N CB -1.371 37.060 38.487 -0.093 0.000 1.128 162 N HN 0.875 nan 8.380 nan 0.000 0.571 163 W N 0.155 121.241 121.300 -0.357 0.000 2.606 163 W HA 0.610 5.269 4.660 -0.002 0.000 0.332 163 W C 0.012 176.454 176.519 -0.128 0.000 1.052 163 W CA -0.595 56.554 57.345 -0.327 0.000 1.223 163 W CB 0.515 29.867 29.460 -0.180 0.000 1.383 163 W HN -0.091 nan 8.180 nan 0.000 0.524 164 E N 1.793 122.121 120.200 0.213 0.000 2.562 164 E HA 0.324 4.673 4.350 -0.003 0.000 0.214 164 E C 0.668 177.493 176.600 0.375 0.000 0.979 164 E CA 0.090 56.555 56.400 0.108 0.000 1.002 164 E CB 1.416 31.101 29.700 -0.026 0.000 1.048 164 E HN 0.649 nan 8.360 nan 0.000 0.488 165 G N 0.051 109.146 108.800 0.492 0.000 2.663 165 G HA2 0.624 4.583 3.960 -0.003 0.000 0.299 165 G HA3 0.624 4.583 3.960 -0.003 0.000 0.299 165 G C -1.756 173.294 174.900 0.251 0.000 1.372 165 G CA -0.704 44.606 45.100 0.349 0.000 0.781 165 G HN 0.060 nan 8.290 nan 0.000 0.491 166 I N -0.357 120.297 120.570 0.141 0.000 2.619 166 I HA 0.634 4.802 4.170 -0.003 0.000 0.292 166 I C -1.645 174.581 176.117 0.181 0.000 1.100 166 I CA -1.157 60.193 61.300 0.084 0.000 1.043 166 I CB 2.104 40.224 38.000 0.200 0.000 1.239 166 I HN 0.446 nan 8.210 nan 0.000 0.420 167 L N 7.975 129.265 121.223 0.111 0.000 2.283 167 L HA 0.637 4.976 4.340 -0.003 0.000 0.281 167 L C 0.062 176.961 176.870 0.047 0.000 1.033 167 L CA -0.060 54.853 54.840 0.120 0.000 0.848 167 L CB 0.948 42.954 42.059 -0.089 0.000 1.226 167 L HN 0.640 nan 8.230 nan 0.000 0.429 168 G N 5.244 114.127 108.800 0.139 0.000 2.372 168 G HA2 0.351 4.309 3.960 -0.003 0.000 0.286 168 G HA3 0.351 4.309 3.960 -0.003 0.000 0.286 168 G C 0.481 175.406 174.900 0.041 0.000 1.153 168 G CA -0.342 44.822 45.100 0.107 0.000 0.985 168 G HN 0.749 nan 8.290 nan 0.000 0.429 169 L N 1.979 123.179 121.223 -0.039 0.000 2.607 169 L HA 0.251 4.589 4.340 -0.003 0.000 0.228 169 L C 1.968 178.836 176.870 -0.004 0.000 1.123 169 L CA -0.082 54.681 54.840 -0.129 0.000 0.890 169 L CB -0.016 41.759 42.059 -0.474 0.000 1.103 169 L HN 0.585 nan 8.230 nan 0.000 0.468 170 A N -0.805 122.002 122.820 -0.022 0.000 2.260 170 A HA 0.352 4.670 4.320 -0.003 0.000 0.278 170 A C -0.664 176.729 177.584 -0.318 0.000 1.269 170 A CA -0.103 51.760 52.037 -0.290 0.000 0.824 170 A CB -0.003 18.880 19.000 -0.196 0.000 1.238 170 A HN 0.091 nan 8.150 nan 0.000 0.507 171 Y N -1.713 118.481 120.300 -0.177 0.000 2.326 171 Y HA 0.424 4.972 4.550 -0.003 0.000 0.324 171 Y C 1.651 177.533 175.900 -0.031 0.000 1.291 171 Y CA 0.229 58.291 58.100 -0.064 0.000 1.348 171 Y CB 0.875 39.300 38.460 -0.059 0.000 1.294 171 Y HN 0.670 nan 8.280 nan 0.000 0.525 172 A N 0.605 123.534 122.820 0.182 0.000 1.986 172 A HA -0.254 4.064 4.320 -0.003 0.000 0.220 172 A C 2.010 179.641 177.584 0.077 0.000 1.171 172 A CA 1.995 54.096 52.037 0.106 0.000 0.640 172 A CB -0.804 18.257 19.000 0.101 0.000 0.811 172 A HN 0.975 nan 8.150 nan 0.000 0.451 173 E N -0.076 120.182 120.200 0.097 0.000 2.147 173 E HA -0.221 4.127 4.350 -0.003 0.000 0.199 173 E C 1.494 178.128 176.600 0.056 0.000 1.005 173 E CA 1.734 58.182 56.400 0.081 0.000 0.810 173 E CB -0.256 29.514 29.700 0.116 0.000 0.736 173 E HN 0.864 nan 8.360 nan 0.000 0.460 174 I N -2.770 117.797 120.570 -0.005 0.000 3.976 174 I HA 0.390 4.558 4.170 -0.003 0.000 0.337 174 I C 0.463 176.523 176.117 -0.095 0.000 1.359 174 I CA -0.576 60.662 61.300 -0.103 0.000 1.098 174 I CB 0.537 38.300 38.000 -0.395 0.000 1.027 174 I HN -0.112 nan 8.210 nan 0.000 0.394 175 A N 2.085 124.885 122.820 -0.033 0.000 2.462 175 A HA 0.514 4.832 4.320 -0.003 0.000 0.243 175 A C 0.165 177.732 177.584 -0.028 0.000 1.076 175 A CA -0.201 51.829 52.037 -0.012 0.000 0.773 175 A CB 0.317 19.338 19.000 0.036 0.000 1.010 175 A HN 0.328 nan 8.150 nan 0.000 0.493 176 R N 2.042 122.513 120.500 -0.049 0.000 2.540 176 R HA 0.373 4.711 4.340 -0.003 0.000 0.287 176 R C -2.219 174.077 176.300 -0.006 0.000 0.980 176 R CA -2.315 53.744 56.100 -0.067 0.000 0.966 176 R CB 0.563 30.753 30.300 -0.184 0.000 1.106 176 R HN 0.436 nan 8.270 nan 0.000 0.480 177 P HA -0.044 nan 4.420 nan 0.000 0.222 177 P C -0.570 176.729 177.300 -0.001 0.000 1.153 177 P CA 0.987 64.083 63.100 -0.006 0.000 0.798 177 P CB 0.377 32.086 31.700 0.015 0.000 0.796 178 D N -2.788 117.619 120.400 0.011 0.000 2.759 178 D HA 0.100 4.739 4.640 -0.003 0.000 0.321 178 D C -0.177 176.136 176.300 0.023 0.000 1.267 178 D CA -0.662 53.347 54.000 0.014 0.000 0.933 178 D CB -0.393 40.417 40.800 0.017 0.000 1.431 178 D HN -0.256 nan 8.370 nan 0.000 0.504 179 D N -1.027 119.389 120.400 0.026 0.000 2.363 179 D HA -0.074 4.564 4.640 -0.003 0.000 0.226 179 D C 1.324 177.647 176.300 0.038 0.000 1.020 179 D CA 0.847 54.868 54.000 0.035 0.000 0.892 179 D CB -0.386 40.435 40.800 0.034 0.000 0.900 179 D HN 0.275 nan 8.370 nan 0.000 0.531 180 S N -0.468 115.252 115.700 0.033 0.000 2.496 180 S HA -0.017 4.451 4.470 -0.003 0.000 0.224 180 S C 0.855 175.480 174.600 0.042 0.000 0.996 180 S CA -0.536 57.684 58.200 0.034 0.000 0.927 180 S CB -0.529 62.687 63.200 0.027 0.000 0.774 180 S HN 0.222 nan 8.310 nan 0.000 0.524 181 L N 3.182 124.435 121.223 0.049 0.000 2.407 181 L HA 0.341 4.680 4.340 -0.003 0.000 0.282 181 L C 0.196 177.110 176.870 0.074 0.000 1.110 181 L CA -0.019 54.859 54.840 0.065 0.000 0.863 181 L CB 0.261 42.365 42.059 0.075 0.000 1.207 181 L HN 0.281 nan 8.230 nan 0.000 0.454 182 E N 6.858 127.100 120.200 0.070 0.000 2.366 182 E HA 0.168 4.516 4.350 -0.003 0.000 0.266 182 E C -2.185 174.471 176.600 0.093 0.000 1.015 182 E CA -1.641 54.799 56.400 0.067 0.000 0.906 182 E CB 0.673 30.398 29.700 0.041 0.000 0.979 182 E HN 0.425 nan 8.360 nan 0.000 0.443 183 P HA -0.032 nan 4.420 nan 0.000 0.272 183 P C -0.020 177.363 177.300 0.137 0.000 1.240 183 P CA -0.160 63.024 63.100 0.141 0.000 0.791 183 P CB 0.388 32.159 31.700 0.118 0.000 0.978 184 F N 1.308 121.282 119.950 0.041 0.000 2.095 184 F HA -0.211 4.314 4.527 -0.003 0.000 0.298 184 F C 2.006 177.782 175.800 -0.040 0.000 1.104 184 F CA 1.500 59.470 58.000 -0.049 0.000 1.232 184 F CB -0.715 38.159 39.000 -0.211 0.000 0.987 184 F HN 0.187 nan 8.300 nan 0.000 0.475 185 F N 1.384 121.267 119.950 -0.113 0.000 2.216 185 F HA -0.148 4.376 4.527 -0.006 0.000 0.300 185 F C 1.945 177.633 175.800 -0.186 0.000 1.085 185 F CA 2.011 59.898 58.000 -0.187 0.000 1.326 185 F CB -0.625 38.345 39.000 -0.050 0.000 1.027 185 F HN 0.001 nan 8.300 nan 0.000 0.497 186 D N -0.855 119.557 120.400 0.020 0.000 2.117 186 D HA -0.164 4.475 4.640 -0.003 0.000 0.197 186 D C 2.398 178.609 176.300 -0.149 0.000 0.987 186 D CA 1.641 55.631 54.000 -0.015 0.000 0.829 186 D CB -0.307 40.524 40.800 0.052 0.000 0.961 186 D HN 0.156 nan 8.370 nan 0.000 0.460 187 S N 0.128 115.692 115.700 -0.227 0.000 2.368 187 S HA -0.097 4.371 4.470 -0.003 0.000 0.224 187 S C 1.780 176.144 174.600 -0.393 0.000 1.029 187 S CA 0.266 58.305 58.200 -0.269 0.000 0.988 187 S CB -0.294 62.750 63.200 -0.260 0.000 0.838 187 S HN 0.164 nan 8.310 nan 0.000 0.462 188 L N 2.008 122.841 121.223 -0.650 0.000 2.012 188 L HA -0.086 4.252 4.340 -0.003 0.000 0.210 188 L C 2.200 178.784 176.870 -0.476 0.000 1.073 188 L CA 1.704 56.137 54.840 -0.678 0.000 0.748 188 L CB -0.712 40.755 42.059 -0.985 0.000 0.891 188 L HN 0.136 nan 8.230 nan 0.000 0.431 189 V N -0.482 119.155 119.914 -0.461 0.000 2.358 189 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 189 V C 2.591 178.574 176.094 -0.185 0.000 1.047 189 V CA 1.915 64.044 62.300 -0.285 0.000 1.035 189 V CB -0.631 31.084 31.823 -0.179 0.000 0.658 189 V HN 0.441 nan 8.190 nan 0.000 0.452 190 K N -0.232 120.069 120.400 -0.166 0.000 2.057 190 K HA -0.211 4.107 4.320 -0.003 0.000 0.207 190 K C 2.195 178.704 176.600 -0.153 0.000 1.049 190 K CA 1.689 57.900 56.287 -0.125 0.000 0.931 190 K CB -0.172 32.271 32.500 -0.095 0.000 0.714 190 K HN 0.533 nan 8.250 nan 0.000 0.440 191 Q N -0.033 119.658 119.800 -0.182 0.000 2.331 191 Q HA -0.029 4.309 4.340 -0.003 0.000 0.203 191 Q C 0.874 176.748 176.000 -0.210 0.000 0.944 191 Q CA 0.867 56.566 55.803 -0.173 0.000 0.892 191 Q CB 0.527 29.171 28.738 -0.157 0.000 0.983 191 Q HN 0.360 nan 8.270 nan 0.000 0.482 192 T N -3.971 110.439 114.554 -0.241 0.000 2.807 192 T HA 0.274 4.622 4.350 -0.003 0.000 0.277 192 T C 0.012 174.516 174.700 -0.327 0.000 1.006 192 T CA -0.759 61.187 62.100 -0.257 0.000 1.006 192 T CB 0.862 69.634 68.868 -0.160 0.000 1.274 192 T HN 0.054 nan 8.240 nan 0.000 0.569 193 H N -1.072 117.974 119.070 -0.039 0.000 2.517 193 H HA 0.451 5.006 4.556 -0.002 0.000 0.282 193 H C 0.189 175.515 175.328 -0.003 0.000 1.023 193 H CA -0.335 55.703 56.048 -0.016 0.000 1.169 193 H CB 0.047 29.808 29.762 -0.002 0.000 1.454 193 H HN 0.238 nan 8.280 nan 0.000 0.556 194 V N 3.648 123.584 119.914 0.037 0.000 2.509 194 V HA -0.016 4.102 4.120 -0.003 0.000 0.297 194 V C -1.802 174.320 176.094 0.048 0.000 1.014 194 V CA -1.222 61.099 62.300 0.035 0.000 1.127 194 V CB 0.262 32.044 31.823 -0.069 0.000 0.925 194 V HN 0.214 nan 8.190 nan 0.000 0.480 195 P HA 0.040 nan 4.420 nan 0.000 0.267 195 P C -0.024 177.397 177.300 0.201 0.000 1.200 195 P CA -0.235 62.956 63.100 0.150 0.000 0.772 195 P CB 0.314 32.120 31.700 0.177 0.000 0.855 196 N N 2.893 121.721 118.700 0.214 0.000 3.103 196 N HA 0.198 4.936 4.740 -0.003 0.000 0.305 196 N C -0.803 174.924 175.510 0.361 0.000 1.232 196 N CA 0.067 53.327 53.050 0.351 0.000 1.190 196 N CB -1.273 37.367 38.487 0.255 0.000 1.461 196 N HN 0.320 nan 8.380 nan 0.000 0.538 197 L N -1.307 120.172 121.223 0.427 0.000 2.794 197 L HA 0.731 5.070 4.340 -0.003 0.000 0.261 197 L C -1.620 175.388 176.870 0.230 0.000 0.989 197 L CA -1.252 53.685 54.840 0.162 0.000 0.900 197 L CB 1.182 43.258 42.059 0.030 0.000 1.473 197 L HN -0.013 nan 8.230 nan 0.000 0.414 198 F N -0.430 119.452 119.950 -0.114 0.000 2.645 198 F HA 0.941 5.465 4.527 -0.005 0.000 0.310 198 F C -0.838 174.877 175.800 -0.141 0.000 1.102 198 F CA -0.498 57.423 58.000 -0.132 0.000 0.952 198 F CB 1.643 40.490 39.000 -0.255 0.000 1.326 198 F HN 0.699 nan 8.300 nan 0.000 0.456 199 S N 1.989 117.679 115.700 -0.018 0.000 2.526 199 S HA 0.844 5.312 4.470 -0.003 0.000 0.293 199 S C -1.464 173.129 174.600 -0.012 0.000 1.092 199 S CA -0.789 57.282 58.200 -0.216 0.000 0.980 199 S CB 1.841 64.717 63.200 -0.540 0.000 1.048 199 S HN 0.844 nan 8.310 nan 0.000 0.483 200 L N 2.205 123.394 121.223 -0.057 0.000 2.333 200 L HA 0.546 4.884 4.340 -0.003 0.000 0.280 200 L C -0.253 176.654 176.870 0.062 0.000 1.004 200 L CA -0.340 54.528 54.840 0.047 0.000 0.820 200 L CB 1.915 44.022 42.059 0.080 0.000 1.247 200 L HN 0.754 nan 8.230 nan 0.000 0.416 201 Q N 5.108 124.988 119.800 0.135 0.000 2.381 201 Q HA 0.461 4.799 4.340 -0.003 0.000 0.263 201 Q C -1.595 174.372 176.000 -0.056 0.000 1.030 201 Q CA -0.570 55.314 55.803 0.135 0.000 0.772 201 Q CB 1.253 30.104 28.738 0.189 0.000 1.232 201 Q HN 0.623 nan 8.270 nan 0.000 0.476 202 L N 3.843 124.967 121.223 -0.166 0.000 2.257 202 L HA 0.451 4.789 4.340 -0.003 0.000 0.290 202 L C -0.637 176.127 176.870 -0.175 0.000 1.044 202 L CA -0.799 53.772 54.840 -0.448 0.000 0.810 202 L CB 1.158 42.765 42.059 -0.753 0.000 1.193 202 L HN 0.650 nan 8.230 nan 0.000 0.425 203 c N 3.387 121.985 118.600 -0.003 0.000 2.239 203 c HA 0.547 5.115 4.570 -0.003 0.000 0.325 203 c C 1.208 175.412 174.090 0.190 0.000 1.231 203 c CA -0.853 55.521 56.329 0.074 0.000 1.652 203 c CB 0.136 42.672 42.510 0.043 0.000 2.284 203 c HN 0.938 nan 8.230 nan 0.000 0.499 204 G N 2.088 110.966 108.800 0.130 0.000 2.616 204 G HA2 0.557 4.515 3.960 -0.003 0.000 0.268 204 G HA3 0.557 4.515 3.960 -0.003 0.000 0.268 204 G C 0.108 175.044 174.900 0.059 0.000 1.213 204 G CA 0.019 45.199 45.100 0.134 0.000 0.926 204 G HN 1.048 nan 8.290 nan 0.000 0.523 218 V N 0.966 120.816 119.914 -0.107 0.000 2.975 218 V HA 1.127 5.245 4.120 -0.003 0.000 0.318 218 V C 0.528 176.586 176.094 -0.059 0.000 1.077 218 V CA -0.042 62.203 62.300 -0.093 0.000 1.000 218 V CB 1.427 33.100 31.823 -0.250 0.000 1.066 218 V HN 1.033 nan 8.190 nan 0.000 0.452 219 G N -0.688 108.154 108.800 0.069 0.000 3.021 219 G HA2 0.954 4.913 3.960 -0.003 0.000 0.290 219 G HA3 0.954 4.913 3.960 -0.003 0.000 0.290 219 G C -0.170 174.816 174.900 0.143 0.000 1.291 219 G CA -0.205 44.931 45.100 0.060 0.000 0.834 219 G HN 2.033 nan 8.290 nan 0.000 0.564 220 G N -1.871 106.960 108.800 0.052 0.000 2.346 220 G HA2 0.501 4.459 3.960 -0.003 0.000 0.294 220 G HA3 0.501 4.459 3.960 -0.003 0.000 0.294 220 G C -1.070 173.840 174.900 0.016 0.000 1.294 220 G CA 0.255 45.369 45.100 0.023 0.000 0.962 220 G HN 1.451 nan 8.290 nan 0.000 0.508 221 S N -0.337 115.379 115.700 0.026 0.000 2.547 221 S HA 0.697 5.165 4.470 -0.003 0.000 0.281 221 S C -0.369 174.278 174.600 0.078 0.000 1.118 221 S CA -0.471 57.764 58.200 0.057 0.000 0.947 221 S CB 1.728 64.973 63.200 0.075 0.000 1.053 221 S HN 0.874 nan 8.310 nan 0.000 0.482 222 M N 4.659 124.305 119.600 0.076 0.000 2.023 222 M HA 0.446 4.925 4.480 -0.003 0.000 0.325 222 M C -1.590 174.782 176.300 0.120 0.000 0.963 222 M CA -0.690 54.661 55.300 0.085 0.000 0.928 222 M CB 0.093 32.709 32.600 0.028 0.000 1.429 222 M HN 0.462 nan 8.290 nan 0.000 0.404 223 I N 6.551 127.201 120.570 0.133 0.000 2.322 223 I HA 0.203 4.371 4.170 -0.003 0.000 0.292 223 I C -0.152 176.027 176.117 0.102 0.000 1.060 223 I CA -0.204 61.150 61.300 0.090 0.000 1.309 223 I CB 0.049 38.048 38.000 -0.002 0.000 1.415 223 I HN 0.695 nan 8.210 nan 0.000 0.492 224 I N 5.569 126.244 120.570 0.176 0.000 2.301 224 I HA 0.387 4.555 4.170 -0.003 0.000 0.292 224 I C 1.129 177.400 176.117 0.257 0.000 1.046 224 I CA 0.220 61.690 61.300 0.282 0.000 1.282 224 I CB 0.955 39.123 38.000 0.281 0.000 1.409 224 I HN 0.853 nan 8.210 nan 0.000 0.484 225 G N 3.669 112.635 108.800 0.276 0.000 2.159 225 G HA2 0.016 3.974 3.960 -0.003 0.000 0.227 225 G HA3 0.016 3.974 3.960 -0.003 0.000 0.227 225 G C 0.182 175.133 174.900 0.085 0.000 0.986 225 G CA -0.319 44.928 45.100 0.246 0.000 0.651 225 G HN 1.198 nan 8.290 nan 0.000 0.523 226 G N -1.189 107.455 108.800 -0.260 0.000 2.335 226 G HA2 0.567 4.526 3.960 -0.003 0.000 0.291 226 G HA3 0.567 4.526 3.960 -0.003 0.000 0.291 226 G C -1.599 172.975 174.900 -0.543 0.000 1.261 226 G CA -0.272 44.537 45.100 -0.485 0.000 0.871 226 G HN 0.818 nan 8.290 nan 0.000 0.491 227 I N 1.081 121.402 120.570 -0.415 0.000 2.465 227 I HA 0.348 4.517 4.170 -0.003 0.000 0.291 227 I C -1.244 174.896 176.117 0.038 0.000 1.014 227 I CA -0.641 60.599 61.300 -0.100 0.000 1.093 227 I CB 2.235 40.219 38.000 -0.027 0.000 1.267 227 I HN 0.359 nan 8.210 nan 0.000 0.431 228 D N 5.325 125.823 120.400 0.162 0.000 2.329 228 D HA 0.182 4.821 4.640 -0.003 0.000 0.232 228 D C 0.758 177.100 176.300 0.069 0.000 1.088 228 D CA -0.253 53.861 54.000 0.189 0.000 0.835 228 D CB 0.923 41.811 40.800 0.146 0.000 1.078 228 D HN 0.581 nan 8.370 nan 0.000 0.495 229 H N 1.763 120.889 119.070 0.092 0.000 2.546 229 H HA -0.066 4.488 4.556 -0.003 0.000 0.277 229 H C 1.620 176.750 175.328 -0.330 0.000 1.004 229 H CA 0.394 56.359 56.048 -0.138 0.000 1.231 229 H CB 0.598 30.303 29.762 -0.094 0.000 1.382 229 H HN 0.274 nan 8.280 nan 0.000 0.580 230 S N 0.403 116.052 115.700 -0.085 0.000 2.527 230 S HA 0.041 4.509 4.470 -0.003 0.000 0.222 230 S C 1.817 176.309 174.600 -0.181 0.000 0.985 230 S CA -0.040 58.089 58.200 -0.118 0.000 0.921 230 S CB 0.001 63.174 63.200 -0.044 0.000 0.772 230 S HN 0.309 nan 8.310 nan 0.000 0.529 231 L N 0.810 121.865 121.223 -0.279 0.000 2.567 231 L HA 0.292 4.630 4.340 -0.003 0.000 0.225 231 L C 0.173 176.888 176.870 -0.258 0.000 1.119 231 L CA -0.172 54.458 54.840 -0.351 0.000 0.871 231 L CB -0.145 41.520 42.059 -0.658 0.000 1.036 231 L HN 0.512 nan 8.230 nan 0.000 0.459 232 Y N -2.170 117.947 120.300 -0.304 0.000 2.615 232 Y HA 0.677 5.226 4.550 -0.002 0.000 0.341 232 Y C -0.339 175.546 175.900 -0.026 0.000 1.089 232 Y CA -1.500 56.530 58.100 -0.117 0.000 1.049 232 Y CB 0.923 39.357 38.460 -0.043 0.000 1.296 232 Y HN -0.091 nan 8.280 nan 0.000 0.470 233 T N -0.744 113.892 114.554 0.137 0.000 2.932 233 T HA 0.796 5.144 4.350 -0.003 0.000 0.289 233 T C 0.441 175.270 174.700 0.214 0.000 1.039 233 T CA -0.201 61.937 62.100 0.064 0.000 1.024 233 T CB 1.086 69.981 68.868 0.045 0.000 1.090 233 T HN 2.243 nan 8.240 nan 0.000 0.496 234 G N 1.603 110.491 108.800 0.147 0.000 2.525 234 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.248 234 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.248 234 G C -0.243 174.809 174.900 0.254 0.000 1.238 234 G CA -0.235 44.975 45.100 0.183 0.000 0.926 234 G HN 1.286 nan 8.290 nan 0.000 0.574 235 S N -0.351 115.478 115.700 0.216 0.000 2.549 235 S HA 0.672 5.140 4.470 -0.003 0.000 0.297 235 S C 0.318 174.904 174.600 -0.024 0.000 1.115 235 S CA -0.592 57.661 58.200 0.089 0.000 1.059 235 S CB 1.589 64.747 63.200 -0.070 0.000 1.046 235 S HN 0.655 nan 8.310 nan 0.000 0.506 236 L N 2.269 123.360 121.223 -0.221 0.000 2.319 236 L HA 0.300 4.638 4.340 -0.003 0.000 0.280 236 L C -1.053 175.422 176.870 -0.659 0.000 1.099 236 L CA -0.062 54.491 54.840 -0.478 0.000 0.828 236 L CB 0.355 42.070 42.059 -0.573 0.000 1.150 236 L HN 0.646 nan 8.230 nan 0.000 0.442 237 W N 3.132 123.985 121.300 -0.746 0.000 2.475 237 W HA 0.434 5.091 4.660 -0.004 0.000 0.317 237 W C -0.705 175.174 176.519 -1.066 0.000 1.046 237 W CA -0.267 56.532 57.345 -0.910 0.000 1.215 237 W CB 1.060 29.701 29.460 -1.365 0.000 1.335 237 W HN 0.220 nan 8.180 nan 0.000 0.471 238 Y N 1.677 121.872 120.300 -0.175 0.000 2.360 238 Y HA 0.516 5.064 4.550 -0.003 0.000 0.337 238 Y C 0.549 176.669 175.900 0.367 0.000 1.039 238 Y CA -0.780 57.345 58.100 0.040 0.000 1.109 238 Y CB 2.140 40.588 38.460 -0.020 0.000 1.201 238 Y HN 0.148 nan 8.280 nan 0.000 0.458 239 T N 5.570 120.454 114.554 0.550 0.000 2.841 239 T HA 0.456 4.804 4.350 -0.003 0.000 0.283 239 T C -2.893 171.976 174.700 0.282 0.000 1.000 239 T CA -2.645 59.716 62.100 0.435 0.000 0.977 239 T CB 0.948 70.033 68.868 0.363 0.000 0.979 239 T HN 0.281 nan 8.240 nan 0.000 0.446 240 P HA 0.235 nan 4.420 nan 0.000 0.268 240 P C -0.289 177.113 177.300 0.169 0.000 1.205 240 P CA -0.192 63.006 63.100 0.163 0.000 0.771 240 P CB 0.392 32.167 31.700 0.126 0.000 0.858 241 I N 3.740 124.413 120.570 0.172 0.000 2.494 241 I HA 0.080 4.248 4.170 -0.003 0.000 0.289 241 I C 2.197 178.404 176.117 0.150 0.000 1.106 241 I CA 0.015 61.437 61.300 0.203 0.000 1.369 241 I CB 0.280 38.433 38.000 0.254 0.000 1.410 241 I HN 0.430 nan 8.210 nan 0.000 0.523 242 R N 5.814 126.415 120.500 0.169 0.000 2.081 242 R HA 0.010 4.348 4.340 -0.003 0.000 0.235 242 R C 0.781 177.134 176.300 0.087 0.000 1.131 242 R CA 1.246 57.424 56.100 0.130 0.000 0.960 242 R CB 0.277 30.673 30.300 0.161 0.000 0.856 242 R HN 0.611 nan 8.270 nan 0.000 0.436 243 R N 0.235 120.814 120.500 0.131 0.000 2.535 243 R HA 0.097 4.435 4.340 -0.003 0.000 0.274 243 R C -1.520 174.836 176.300 0.094 0.000 1.090 243 R CA -0.415 55.704 56.100 0.031 0.000 0.930 243 R CB 1.578 31.805 30.300 -0.122 0.000 1.223 243 R HN 0.061 nan 8.270 nan 0.000 0.441 244 E N 5.200 125.286 120.200 -0.191 0.000 1.842 244 E HA 0.022 4.370 4.350 -0.003 0.000 0.278 244 E C -0.142 176.324 176.600 -0.223 0.000 1.171 244 E CA 0.097 56.101 56.400 -0.660 0.000 1.127 244 E CB 0.165 29.222 29.700 -1.071 0.000 1.100 244 E HN 0.483 nan 8.360 nan 0.000 0.456 245 W N 1.276 122.472 121.300 -0.174 0.000 4.559 245 W HA 0.166 4.826 4.660 0.000 0.000 0.172 245 W C -0.220 176.238 176.519 -0.103 0.000 3.305 245 W CA -0.274 57.021 57.345 -0.084 0.000 1.529 245 W CB -0.605 28.804 29.460 -0.085 0.000 1.951 245 W HN -0.014 nan 8.180 nan 0.000 0.514 246 Y N 0.739 120.792 120.300 -0.411 0.000 2.260 246 Y HA 0.238 4.788 4.550 0.000 0.000 0.339 246 Y C 0.010 175.861 175.900 -0.082 0.000 1.317 246 Y CA -0.257 57.631 58.100 -0.353 0.000 1.514 246 Y CB 0.006 38.110 38.460 -0.593 0.000 1.382 246 Y HN -0.159 nan 8.280 nan 0.000 0.581 247 Y N 0.826 121.336 120.300 0.351 0.000 2.623 247 Y HA 0.078 4.629 4.550 0.002 0.000 0.341 247 Y C 0.486 176.553 175.900 0.279 0.000 1.292 247 Y CA -0.421 57.902 58.100 0.373 0.000 1.840 247 Y CB -0.647 38.071 38.460 0.429 0.000 1.865 247 Y HN 0.420 nan 8.280 nan 0.000 0.440 248 E N 2.271 122.698 120.200 0.378 0.000 2.290 248 E HA 0.391 4.739 4.350 -0.003 0.000 0.277 248 E C -0.550 176.215 176.600 0.275 0.000 1.035 248 E CA -0.394 56.198 56.400 0.319 0.000 0.873 248 E CB 0.697 30.673 29.700 0.460 0.000 1.029 248 E HN 0.396 nan 8.360 nan 0.000 0.419 249 V N 1.792 121.832 119.914 0.211 0.000 3.164 249 V HA 0.600 4.719 4.120 -0.003 0.000 0.313 249 V C -0.552 175.616 176.094 0.124 0.000 1.188 249 V CA -1.040 61.358 62.300 0.164 0.000 1.058 249 V CB 1.829 33.738 31.823 0.144 0.000 1.110 249 V HN 0.476 nan 8.190 nan 0.000 0.453 250 I N 1.860 122.481 120.570 0.085 0.000 2.418 250 I HA 0.495 4.664 4.170 -0.003 0.000 0.287 250 I C -0.383 175.741 176.117 0.011 0.000 1.008 250 I CA -0.554 60.789 61.300 0.071 0.000 1.104 250 I CB 1.463 39.512 38.000 0.081 0.000 1.264 250 I HN 0.586 nan 8.210 nan 0.000 0.438 251 I N 6.462 127.047 120.570 0.026 0.000 2.371 251 I HA 0.133 4.301 4.170 -0.003 0.000 0.290 251 I C 1.262 177.418 176.117 0.065 0.000 1.028 251 I CA -0.205 61.080 61.300 -0.025 0.000 1.345 251 I CB 1.418 39.386 38.000 -0.054 0.000 1.407 251 I HN 0.491 nan 8.210 nan 0.000 0.501 252 V N 2.650 122.566 119.914 0.004 0.000 3.621 252 V HA 0.382 4.500 4.120 -0.003 0.000 0.263 252 V C 0.609 176.726 176.094 0.039 0.000 1.272 252 V CA 0.046 62.374 62.300 0.048 0.000 1.080 252 V CB -0.145 31.678 31.823 -0.000 0.000 0.816 252 V HN 0.854 nan 8.190 nan 0.000 0.451 253 R N -0.439 120.010 120.500 -0.087 0.000 2.634 253 R HA 0.685 5.024 4.340 -0.003 0.000 0.263 253 R C -2.452 173.630 176.300 -0.364 0.000 1.060 253 R CA -0.391 55.576 56.100 -0.222 0.000 0.898 253 R CB 2.711 32.669 30.300 -0.569 0.000 1.253 253 R HN 0.047 nan 8.270 nan 0.000 0.461 254 V N 2.556 122.200 119.914 -0.451 0.000 2.638 254 V HA 0.470 4.588 4.120 -0.003 0.000 0.306 254 V C -0.827 175.175 176.094 -0.153 0.000 1.052 254 V CA -0.720 61.359 62.300 -0.368 0.000 0.885 254 V CB 1.946 33.377 31.823 -0.654 0.000 0.999 254 V HN 0.768 nan 8.190 nan 0.000 0.424 255 E N 4.260 124.430 120.200 -0.050 0.000 2.248 255 E HA 0.644 4.993 4.350 -0.003 0.000 0.267 255 E C -1.395 175.201 176.600 -0.007 0.000 0.877 255 E CA -0.670 55.723 56.400 -0.011 0.000 0.759 255 E CB 3.010 32.743 29.700 0.054 0.000 1.182 255 E HN 0.538 nan 8.360 nan 0.000 0.418 256 I N 3.009 123.578 120.570 -0.000 0.000 2.410 256 I HA 0.202 4.370 4.170 -0.003 0.000 0.286 256 I C -0.313 175.825 176.117 0.034 0.000 1.009 256 I CA -0.699 60.612 61.300 0.019 0.000 1.111 256 I CB 1.226 39.230 38.000 0.007 0.000 1.262 256 I HN 0.498 nan 8.210 nan 0.000 0.443 257 N N 5.100 123.834 118.700 0.056 0.000 2.714 257 N HA -0.204 4.534 4.740 -0.003 0.000 0.252 257 N C 0.940 176.473 175.510 0.037 0.000 1.014 257 N CA 1.441 54.523 53.050 0.053 0.000 0.735 257 N CB -0.736 37.784 38.487 0.056 0.000 0.924 257 N HN 1.149 nan 8.380 nan 0.000 0.540 258 G N -1.675 107.146 108.800 0.035 0.000 2.184 258 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.264 258 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.264 258 G C -0.232 174.680 174.900 0.019 0.000 0.975 258 G CA 0.452 45.572 45.100 0.034 0.000 0.642 258 G HN 0.469 nan 8.290 nan 0.000 0.536 259 Q N 0.838 120.644 119.800 0.010 0.000 2.347 259 Q HA 0.269 4.607 4.340 -0.003 0.000 0.262 259 Q C -0.692 175.299 176.000 -0.015 0.000 0.980 259 Q CA -0.619 55.183 55.803 -0.003 0.000 0.867 259 Q CB 1.577 30.314 28.738 -0.002 0.000 1.242 259 Q HN 0.403 nan 8.270 nan 0.000 0.453 260 D N 2.525 122.907 120.400 -0.030 0.000 2.458 260 D HA -0.069 4.569 4.640 -0.003 0.000 0.243 260 D C 0.884 177.177 176.300 -0.011 0.000 1.146 260 D CA -0.007 53.967 54.000 -0.044 0.000 0.877 260 D CB 1.071 41.833 40.800 -0.063 0.000 1.176 260 D HN 0.386 nan 8.370 nan 0.000 0.461 261 L N 3.847 125.078 121.223 0.012 0.000 2.275 261 L HA -0.108 4.230 4.340 -0.003 0.000 0.215 261 L C 1.425 178.333 176.870 0.064 0.000 1.119 261 L CA 1.155 56.026 54.840 0.051 0.000 0.790 261 L CB -0.531 41.591 42.059 0.104 0.000 0.919 261 L HN 0.665 nan 8.230 nan 0.000 0.443 262 K N -1.382 119.056 120.400 0.064 0.000 3.291 262 K HA -0.197 4.122 4.320 -0.003 0.000 0.290 262 K C -0.117 176.481 176.600 -0.004 0.000 1.235 262 K CA 0.912 57.211 56.287 0.020 0.000 0.848 262 K CB -1.442 31.055 32.500 -0.004 0.000 1.295 262 K HN 0.316 nan 8.250 nan 0.000 0.497 263 M N 0.191 119.790 119.600 -0.001 0.000 2.444 263 M HA 0.195 4.673 4.480 -0.003 0.000 0.319 263 M C 0.267 176.408 176.300 -0.266 0.000 1.183 263 M CA -0.807 54.398 55.300 -0.159 0.000 1.032 263 M CB 0.793 33.239 32.600 -0.256 0.000 1.569 263 M HN 0.037 nan 8.290 nan 0.000 0.468 264 D N 1.321 121.569 120.400 -0.252 0.000 2.472 264 D HA -0.030 4.608 4.640 -0.003 0.000 0.248 264 D C 1.066 177.119 176.300 -0.412 0.000 1.174 264 D CA -0.085 53.774 54.000 -0.235 0.000 0.883 264 D CB 0.869 41.569 40.800 -0.168 0.000 1.149 264 D HN 0.825 nan 8.370 nan 0.000 0.488 265 c N 3.888 122.309 118.600 -0.298 0.000 2.419 265 c HA -0.009 4.559 4.570 -0.003 0.000 0.283 265 c C 2.086 176.085 174.090 -0.152 0.000 1.373 265 c CA -0.058 56.105 56.329 -0.276 0.000 1.781 265 c CB -0.561 41.976 42.510 0.045 0.000 1.886 265 c HN 0.601 nan 8.230 nan 0.000 0.520 266 K N 0.911 121.256 120.400 -0.092 0.000 2.147 266 K HA -0.106 4.212 4.320 -0.003 0.000 0.205 266 K C 2.142 178.751 176.600 0.015 0.000 1.049 266 K CA 1.484 57.791 56.287 0.033 0.000 0.936 266 K CB -0.173 32.373 32.500 0.077 0.000 0.722 266 K HN 0.578 nan 8.250 nan 0.000 0.446 267 E N 0.130 120.234 120.200 -0.160 0.000 2.153 267 E HA -0.180 4.168 4.350 -0.003 0.000 0.194 267 E C 1.840 178.431 176.600 -0.016 0.000 0.988 267 E CA 1.228 57.542 56.400 -0.143 0.000 0.811 267 E CB -0.199 29.347 29.700 -0.256 0.000 0.746 267 E HN 0.427 nan 8.360 nan 0.000 0.466 268 Y N 1.009 121.339 120.300 0.051 0.000 2.352 268 Y HA -0.029 4.519 4.550 -0.004 0.000 0.292 268 Y C 1.443 177.372 175.900 0.048 0.000 1.136 268 Y CA 0.634 58.756 58.100 0.037 0.000 1.227 268 Y CB -0.221 38.245 38.460 0.010 0.000 0.991 268 Y HN 0.050 nan 8.280 nan 0.000 0.545 269 N N -0.992 117.831 118.700 0.206 0.000 2.389 269 N HA -0.009 4.730 4.740 -0.003 0.000 0.260 269 N C -1.036 174.555 175.510 0.134 0.000 1.191 269 N CA -0.077 53.071 53.050 0.163 0.000 0.885 269 N CB 0.108 38.705 38.487 0.182 0.000 1.162 269 N HN 0.209 nan 8.380 nan 0.000 0.512 270 Y N 2.807 123.056 120.300 -0.085 0.000 2.385 270 Y HA 0.166 4.714 4.550 -0.003 0.000 0.341 270 Y C 0.667 176.413 175.900 -0.257 0.000 0.965 270 Y CA -1.119 56.785 58.100 -0.327 0.000 1.180 270 Y CB 0.601 38.857 38.460 -0.339 0.000 1.139 270 Y HN 0.008 nan 8.280 nan 0.000 0.502 271 D N 3.788 123.748 120.400 -0.734 0.000 2.349 271 D HA 0.081 4.720 4.640 -0.003 0.000 0.214 271 D C -0.406 175.861 176.300 -0.054 0.000 1.063 271 D CA 0.166 53.805 54.000 -0.601 0.000 0.847 271 D CB 0.202 40.680 40.800 -0.537 0.000 0.933 271 D HN 0.629 nan 8.370 nan 0.000 0.513 272 K N -1.931 118.442 120.400 -0.046 0.000 2.578 272 K HA 0.619 4.937 4.320 -0.003 0.000 0.287 272 K C -1.497 175.114 176.600 0.018 0.000 1.010 272 K CA -0.895 55.436 56.287 0.074 0.000 0.889 272 K CB 1.318 33.883 32.500 0.107 0.000 1.514 272 K HN -0.195 nan 8.250 nan 0.000 0.424 273 S N 0.924 116.660 115.700 0.061 0.000 2.647 273 S HA 0.578 5.046 4.470 -0.003 0.000 0.300 273 S C -0.638 173.993 174.600 0.051 0.000 1.129 273 S CA -0.858 57.366 58.200 0.040 0.000 1.029 273 S CB 0.483 63.723 63.200 0.066 0.000 1.007 273 S HN 0.580 nan 8.310 nan 0.000 0.484 274 I N -0.242 120.337 120.570 0.015 0.000 2.740 274 I HA 0.812 4.980 4.170 -0.003 0.000 0.303 274 I C -1.076 175.118 176.117 0.129 0.000 1.044 274 I CA -1.221 60.118 61.300 0.066 0.000 1.064 274 I CB 1.778 39.743 38.000 -0.058 0.000 1.249 274 I HN 0.246 nan 8.210 nan 0.000 0.433 275 V N 3.177 123.232 119.914 0.235 0.000 2.350 275 V HA 0.396 4.514 4.120 -0.003 0.000 0.276 275 V C -0.843 175.429 176.094 0.296 0.000 1.028 275 V CA 0.045 62.501 62.300 0.259 0.000 0.860 275 V CB 0.841 32.816 31.823 0.253 0.000 0.990 275 V HN 0.750 nan 8.190 nan 0.000 0.453 276 D N 2.815 123.338 120.400 0.204 0.000 2.542 276 D HA 0.266 4.904 4.640 -0.003 0.000 0.252 276 D C 1.003 177.372 176.300 0.114 0.000 1.222 276 D CA -0.116 53.979 54.000 0.159 0.000 0.895 276 D CB 2.140 43.007 40.800 0.111 0.000 1.207 276 D HN 0.469 nan 8.370 nan 0.000 0.558 277 S N 1.437 117.185 115.700 0.080 0.000 2.453 277 S HA 0.020 4.488 4.470 -0.003 0.000 0.231 277 S C 1.794 176.408 174.600 0.023 0.000 1.005 277 S CA 0.640 58.859 58.200 0.032 0.000 0.949 277 S CB 0.119 63.297 63.200 -0.037 0.000 0.774 277 S HN 0.412 nan 8.310 nan 0.000 0.510 278 G N 0.504 109.307 108.800 0.005 0.000 2.985 278 G HA2 0.274 4.232 3.960 -0.003 0.000 0.209 278 G HA3 0.274 4.232 3.960 -0.003 0.000 0.209 278 G C 0.157 175.050 174.900 -0.012 0.000 1.165 278 G CA 0.024 45.099 45.100 -0.042 0.000 0.776 278 G HN 0.475 nan 8.290 nan 0.000 0.541 279 T N 0.177 114.749 114.554 0.030 0.000 2.824 279 T HA 0.383 4.732 4.350 -0.003 0.000 0.280 279 T C 1.326 176.059 174.700 0.054 0.000 0.995 279 T CA -0.358 61.763 62.100 0.035 0.000 1.009 279 T CB 1.972 70.861 68.868 0.034 0.000 0.955 279 T HN -0.022 nan 8.240 nan 0.000 0.452 280 T N 2.781 117.365 114.554 0.051 0.000 2.732 280 T HA 0.003 4.351 4.350 -0.003 0.000 0.261 280 T C 1.032 175.764 174.700 0.053 0.000 1.040 280 T CA 0.746 62.885 62.100 0.064 0.000 1.145 280 T CB -0.102 68.798 68.868 0.054 0.000 0.866 280 T HN 0.402 nan 8.240 nan 0.000 0.427 281 N N 1.258 119.973 118.700 0.026 0.000 2.445 281 N HA 0.365 5.103 4.740 -0.003 0.000 0.264 281 N C -0.755 174.759 175.510 0.007 0.000 1.227 281 N CA -0.723 52.328 53.050 0.001 0.000 0.963 281 N CB 0.306 38.774 38.487 -0.032 0.000 1.188 281 N HN 0.098 nan 8.380 nan 0.000 0.491 282 L N 1.378 122.596 121.223 -0.009 0.000 2.325 282 L HA 0.263 4.601 4.340 -0.003 0.000 0.284 282 L C -0.249 176.611 176.870 -0.017 0.000 1.089 282 L CA 0.045 54.881 54.840 -0.006 0.000 0.836 282 L CB -0.229 41.823 42.059 -0.012 0.000 1.184 282 L HN 0.344 nan 8.230 nan 0.000 0.444 283 R N 6.062 126.555 120.500 -0.011 0.000 2.346 283 R HA 0.655 4.994 4.340 -0.003 0.000 0.311 283 R C -1.138 175.165 176.300 0.004 0.000 0.983 283 R CA -0.707 55.379 56.100 -0.023 0.000 0.880 283 R CB 1.229 31.500 30.300 -0.048 0.000 1.100 283 R HN 0.602 nan 8.270 nan 0.000 0.453 284 L N 3.787 125.035 121.223 0.042 0.000 2.354 284 L HA 0.517 4.855 4.340 -0.003 0.000 0.269 284 L C -2.303 174.616 176.870 0.082 0.000 1.005 284 L CA -2.763 52.133 54.840 0.094 0.000 0.819 284 L CB 2.228 44.399 42.059 0.187 0.000 1.311 284 L HN 0.274 nan 8.230 nan 0.000 0.423 285 P HA -0.012 nan 4.420 nan 0.000 0.267 285 P C 0.258 177.643 177.300 0.141 0.000 1.200 285 P CA -0.142 63.011 63.100 0.089 0.000 0.772 285 P CB 0.652 32.434 31.700 0.137 0.000 0.855 286 K N 2.884 123.351 120.400 0.112 0.000 2.071 286 K HA -0.316 4.003 4.320 -0.003 0.000 0.217 286 K C 1.682 178.394 176.600 0.186 0.000 1.054 286 K CA 2.170 58.542 56.287 0.142 0.000 0.937 286 K CB -0.192 32.367 32.500 0.098 0.000 0.719 286 K HN 0.126 nan 8.250 nan 0.000 0.454 287 K N 0.102 120.581 120.400 0.132 0.000 2.057 287 K HA -0.078 4.240 4.320 -0.003 0.000 0.207 287 K C 1.830 178.492 176.600 0.102 0.000 1.049 287 K CA 1.329 57.669 56.287 0.088 0.000 0.931 287 K CB 0.032 32.552 32.500 0.033 0.000 0.714 287 K HN 0.081 nan 8.250 nan 0.000 0.440 288 V N 0.325 120.327 119.914 0.145 0.000 2.488 288 V HA -0.125 3.993 4.120 -0.003 0.000 0.246 288 V C 1.895 178.083 176.094 0.157 0.000 1.046 288 V CA 1.410 63.812 62.300 0.169 0.000 1.053 288 V CB -0.589 31.381 31.823 0.244 0.000 0.679 288 V HN 0.250 nan 8.190 nan 0.000 0.458 289 F N 1.690 121.672 119.950 0.053 0.000 2.095 289 F HA -0.201 4.325 4.527 -0.003 0.000 0.298 289 F C 2.340 178.164 175.800 0.040 0.000 1.104 289 F CA 2.202 60.231 58.000 0.048 0.000 1.232 289 F CB -0.189 38.841 39.000 0.051 0.000 0.987 289 F HN 0.192 nan 8.300 nan 0.000 0.475 290 E N 0.193 120.407 120.200 0.022 0.000 2.077 290 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 290 E C 2.388 178.895 176.600 -0.155 0.000 0.989 290 E CA 1.006 57.345 56.400 -0.102 0.000 0.800 290 E CB -0.449 29.274 29.700 0.039 0.000 0.746 290 E HN 0.511 nan 8.360 nan 0.000 0.452 291 A N 1.449 124.225 122.820 -0.073 0.000 1.902 291 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 291 A C 2.367 179.887 177.584 -0.107 0.000 1.181 291 A CA 1.767 53.764 52.037 -0.066 0.000 0.623 291 A CB -0.636 18.363 19.000 -0.002 0.000 0.818 291 A HN 0.299 nan 8.150 nan 0.000 0.443 292 A N -0.698 122.049 122.820 -0.122 0.000 1.873 292 A HA 0.041 4.359 4.320 -0.003 0.000 0.215 292 A C 2.237 179.692 177.584 -0.215 0.000 1.186 292 A CA 1.663 53.619 52.037 -0.134 0.000 0.616 292 A CB -0.978 17.963 19.000 -0.098 0.000 0.823 292 A HN 0.368 nan 8.150 nan 0.000 0.442 293 V N 0.416 120.102 119.914 -0.381 0.000 2.287 293 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 293 V C 2.556 178.335 176.094 -0.525 0.000 1.053 293 V CA 2.445 64.433 62.300 -0.519 0.000 1.027 293 V CB -0.660 30.715 31.823 -0.747 0.000 0.646 293 V HN 0.671 nan 8.190 nan 0.000 0.447 294 K N -0.257 119.917 120.400 -0.378 0.000 2.074 294 K HA -0.247 4.071 4.320 -0.003 0.000 0.209 294 K C 2.464 178.927 176.600 -0.229 0.000 1.048 294 K CA 1.983 58.099 56.287 -0.286 0.000 0.926 294 K CB -0.298 32.091 32.500 -0.186 0.000 0.713 294 K HN 0.437 nan 8.250 nan 0.000 0.444 295 S N 0.147 115.741 115.700 -0.177 0.000 2.387 295 S HA -0.025 4.443 4.470 -0.003 0.000 0.226 295 S C 1.856 176.400 174.600 -0.093 0.000 1.026 295 S CA 0.767 58.901 58.200 -0.110 0.000 0.972 295 S CB -0.132 63.027 63.200 -0.068 0.000 0.814 295 S HN 0.328 nan 8.310 nan 0.000 0.477 296 I N 1.018 121.516 120.570 -0.121 0.000 2.353 296 I HA -0.082 4.087 4.170 -0.003 0.000 0.248 296 I C 2.560 178.615 176.117 -0.103 0.000 1.119 296 I CA 0.899 62.192 61.300 -0.012 0.000 1.417 296 I CB -0.217 37.859 38.000 0.126 0.000 1.078 296 I HN 0.204 nan 8.210 nan 0.000 0.421 297 K N 1.005 121.136 120.400 -0.448 0.000 2.063 297 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 297 K C 2.253 178.780 176.600 -0.122 0.000 1.048 297 K CA 1.694 57.713 56.287 -0.446 0.000 0.928 297 K CB -0.245 31.867 32.500 -0.646 0.000 0.713 297 K HN 0.327 nan 8.250 nan 0.000 0.442 298 A N 1.066 123.814 122.820 -0.120 0.000 1.968 298 A HA -0.021 4.297 4.320 -0.003 0.000 0.217 298 A C 2.264 179.834 177.584 -0.023 0.000 1.169 298 A CA 1.550 53.553 52.037 -0.057 0.000 0.638 298 A CB -0.424 18.537 19.000 -0.064 0.000 0.812 298 A HN 0.334 nan 8.150 nan 0.000 0.446 299 A N 0.175 122.986 122.820 -0.015 0.000 1.969 299 A HA 0.003 4.321 4.320 -0.003 0.000 0.218 299 A C 2.135 179.700 177.584 -0.033 0.000 1.169 299 A CA 1.882 53.917 52.037 -0.004 0.000 0.635 299 A CB -0.552 18.469 19.000 0.035 0.000 0.810 299 A HN 0.981 nan 8.150 nan 0.000 0.445 300 S N -0.331 115.360 115.700 -0.015 0.000 2.575 300 S HA 0.092 4.560 4.470 -0.003 0.000 0.237 300 S C 1.253 175.947 174.600 0.158 0.000 0.975 300 S CA 0.553 58.731 58.200 -0.037 0.000 0.960 300 S CB -0.376 62.729 63.200 -0.158 0.000 0.822 300 S HN 0.687 nan 8.310 nan 0.000 0.472 301 S N 0.704 116.463 115.700 0.099 0.000 2.547 301 S HA -0.095 4.373 4.470 -0.003 0.000 0.235 301 S C 1.559 176.192 174.600 0.056 0.000 0.980 301 S CA 1.153 59.417 58.200 0.106 0.000 0.941 301 S CB -0.980 62.248 63.200 0.048 0.000 0.763 301 S HN 0.544 nan 8.310 nan 0.000 0.532 302 T N 1.143 115.710 114.554 0.021 0.000 3.113 302 T HA 0.100 4.448 4.350 -0.003 0.000 0.263 302 T C 0.342 175.022 174.700 -0.034 0.000 1.143 302 T CA 0.437 62.529 62.100 -0.014 0.000 1.090 302 T CB -0.208 68.638 68.868 -0.036 0.000 0.922 302 T HN 0.577 nan 8.240 nan 0.000 0.521 303 E N 0.266 120.442 120.200 -0.040 0.000 2.410 303 E HA 0.494 4.843 4.350 -0.003 0.000 0.269 303 E C -1.258 175.130 176.600 -0.352 0.000 0.937 303 E CA -0.984 55.298 56.400 -0.198 0.000 0.793 303 E CB 1.690 31.247 29.700 -0.238 0.000 1.314 303 E HN -0.089 nan 8.360 nan 0.000 0.447 304 K N 0.970 121.069 120.400 -0.502 0.000 2.235 304 K HA 0.468 4.786 4.320 -0.003 0.000 0.266 304 K C -1.370 174.835 176.600 -0.658 0.000 0.980 304 K CA -0.160 55.899 56.287 -0.379 0.000 0.849 304 K CB 0.543 32.929 32.500 -0.191 0.000 1.098 304 K HN 0.234 nan 8.250 nan 0.000 0.445 305 F N 3.374 123.348 119.950 0.039 0.000 2.540 305 F HA 0.431 4.957 4.527 -0.002 0.000 0.317 305 F C -1.741 174.092 175.800 0.055 0.000 1.104 305 F CA -2.346 55.613 58.000 -0.067 0.000 0.913 305 F CB 1.194 40.109 39.000 -0.141 0.000 1.170 305 F HN 0.415 nan 8.300 nan 0.000 0.450 306 P HA 0.039 nan 4.420 nan 0.000 0.268 306 P C 0.090 177.568 177.300 0.297 0.000 1.208 306 P CA -0.005 63.205 63.100 0.182 0.000 0.777 306 P CB 1.057 32.825 31.700 0.114 0.000 0.875 307 D N 1.520 122.087 120.400 0.278 0.000 2.218 307 D HA -0.086 4.552 4.640 -0.003 0.000 0.204 307 D C 2.075 178.554 176.300 0.298 0.000 0.976 307 D CA 1.572 55.774 54.000 0.336 0.000 0.853 307 D CB -0.543 40.392 40.800 0.225 0.000 0.939 307 D HN 0.626 nan 8.370 nan 0.000 0.481 308 G N -0.142 108.785 108.800 0.212 0.000 2.471 308 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.219 308 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.219 308 G C 1.376 176.371 174.900 0.158 0.000 1.125 308 G CA 0.004 45.206 45.100 0.169 0.000 0.775 308 G HN 0.249 nan 8.290 nan 0.000 0.548 309 F N 0.471 120.407 119.950 -0.024 0.000 2.134 309 F HA -0.033 4.493 4.527 -0.002 0.000 0.299 309 F C 2.074 177.728 175.800 -0.243 0.000 1.097 309 F CA 1.090 58.970 58.000 -0.200 0.000 1.264 309 F CB -0.252 38.503 39.000 -0.408 0.000 1.001 309 F HN 0.235 nan 8.300 nan 0.000 0.479 310 W N 0.279 121.486 121.300 -0.156 0.000 2.595 310 W HA 0.044 4.702 4.660 -0.003 0.000 0.257 310 W C 1.635 178.206 176.519 0.087 0.000 1.267 310 W CA 0.356 57.518 57.345 -0.305 0.000 1.300 310 W CB -0.310 29.036 29.460 -0.191 0.000 1.120 310 W HN -0.019 nan 8.180 nan 0.000 0.618 311 L N 0.127 121.510 121.223 0.268 0.000 2.607 311 L HA 0.339 4.677 4.340 -0.003 0.000 0.228 311 L C 1.767 178.730 176.870 0.155 0.000 1.123 311 L CA 0.527 55.517 54.840 0.250 0.000 0.890 311 L CB -0.609 41.563 42.059 0.189 0.000 1.103 311 L HN 0.173 nan 8.230 nan 0.000 0.468 312 G N 0.493 109.355 108.800 0.103 0.000 2.153 312 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.252 312 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.252 312 G C 0.659 175.596 174.900 0.061 0.000 0.994 312 G CA 0.650 45.787 45.100 0.060 0.000 0.698 312 G HN 0.495 nan 8.290 nan 0.000 0.521 313 E N -0.644 119.600 120.200 0.074 0.000 2.251 313 E HA 0.113 4.461 4.350 -0.003 0.000 0.194 313 E C 1.264 177.913 176.600 0.082 0.000 0.964 313 E CA 0.542 56.987 56.400 0.075 0.000 0.868 313 E CB 0.191 29.938 29.700 0.078 0.000 0.828 313 E HN 0.715 nan 8.360 nan 0.000 0.481 314 Q N 0.669 120.535 119.800 0.110 0.000 2.348 314 Q HA 0.484 4.822 4.340 -0.003 0.000 0.271 314 Q C -0.769 175.345 176.000 0.190 0.000 1.067 314 Q CA -0.554 55.321 55.803 0.120 0.000 0.839 314 Q CB 2.366 31.172 28.738 0.113 0.000 1.354 314 Q HN 0.042 nan 8.270 nan 0.000 0.447 315 L N 1.284 122.585 121.223 0.130 0.000 2.379 315 L HA 0.588 4.926 4.340 -0.003 0.000 0.269 315 L C -0.023 176.858 176.870 0.018 0.000 1.084 315 L CA -1.119 53.806 54.840 0.143 0.000 0.802 315 L CB 0.964 43.057 42.059 0.056 0.000 1.175 315 L HN 0.379 nan 8.230 nan 0.000 0.448 316 V N -1.426 118.446 119.914 -0.070 0.000 2.630 316 V HA 0.675 4.793 4.120 -0.003 0.000 0.305 316 V C -0.392 175.437 176.094 -0.441 0.000 1.046 316 V CA -0.650 61.387 62.300 -0.438 0.000 0.934 316 V CB 1.534 32.860 31.823 -0.829 0.000 1.003 316 V HN 0.863 nan 8.190 nan 0.000 0.451 317 c N 3.747 121.953 118.600 -0.657 0.000 2.712 317 c HA 0.789 5.357 4.570 -0.003 0.000 0.308 317 c C -0.845 172.865 174.090 -0.632 0.000 1.201 317 c CA -0.503 55.561 56.329 -0.442 0.000 1.554 317 c CB 1.471 43.827 42.510 -0.255 0.000 2.117 317 c HN 0.995 nan 8.230 nan 0.000 0.480 318 W N 1.758 123.052 121.300 -0.010 0.000 3.033 318 W HA 0.364 5.022 4.660 -0.003 0.000 0.336 318 W C -0.684 175.824 176.519 -0.019 0.000 1.173 318 W CA -0.486 56.846 57.345 -0.021 0.000 1.185 318 W CB 1.388 30.836 29.460 -0.020 0.000 1.425 318 W HN 0.679 nan 8.180 nan 0.000 0.536 319 Q N 0.985 120.906 119.800 0.201 0.000 2.349 319 Q HA 0.221 4.559 4.340 -0.003 0.000 0.287 319 Q C 0.250 176.321 176.000 0.119 0.000 1.044 319 Q CA 0.063 55.934 55.803 0.113 0.000 0.918 319 Q CB -0.196 28.590 28.738 0.079 0.000 1.242 319 Q HN 0.370 nan 8.270 nan 0.000 0.405 320 A N 2.092 124.962 122.820 0.083 0.000 2.550 320 A HA 0.357 4.676 4.320 -0.003 0.000 0.263 320 A C 1.391 179.029 177.584 0.090 0.000 1.065 320 A CA 0.760 52.846 52.037 0.083 0.000 0.786 320 A CB -1.314 17.719 19.000 0.056 0.000 0.985 320 A HN 1.646 nan 8.150 nan 0.000 0.518 321 G N 1.948 110.817 108.800 0.115 0.000 2.141 321 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.242 321 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.242 321 G C 0.671 175.611 174.900 0.067 0.000 0.982 321 G CA 1.049 46.214 45.100 0.107 0.000 0.662 321 G HN 2.105 nan 8.290 nan 0.000 0.527 322 T N -1.927 112.654 114.554 0.045 0.000 3.129 322 T HA 0.408 4.756 4.350 -0.003 0.000 0.267 322 T C 0.815 175.378 174.700 -0.230 0.000 1.018 322 T CA 0.805 62.888 62.100 -0.029 0.000 0.903 322 T CB 0.358 69.242 68.868 0.026 0.000 1.067 322 T HN 0.402 nan 8.240 nan 0.000 0.549 323 T N 5.915 120.268 114.554 -0.335 0.000 2.831 323 T HA 0.179 4.527 4.350 -0.003 0.000 0.291 323 T C -2.278 171.847 174.700 -0.958 0.000 0.981 323 T CA -0.593 60.947 62.100 -0.934 0.000 1.174 323 T CB 0.553 68.718 68.868 -1.172 0.000 0.929 323 T HN 0.241 nan 8.240 nan 0.000 0.532 324 P HA 0.131 nan 4.420 nan 0.000 0.237 324 P C 0.128 177.275 177.300 -0.255 0.000 1.788 324 P CA -0.376 62.420 63.100 -0.507 0.000 1.061 324 P CB -0.247 31.183 31.700 -0.451 0.000 1.967 325 W N 2.057 123.309 121.300 -0.079 0.000 2.350 325 W HA -0.233 4.425 4.660 -0.003 0.000 0.289 325 W C 2.251 178.829 176.519 0.099 0.000 1.215 325 W CA 0.919 58.283 57.345 0.032 0.000 1.236 325 W CB -0.869 28.571 29.460 -0.033 0.000 1.130 325 W HN 0.274 nan 8.180 nan 0.000 0.541 326 N N 2.171 121.012 118.700 0.235 0.000 2.205 326 N HA -0.213 4.526 4.740 -0.003 0.000 0.186 326 N C 1.364 176.917 175.510 0.072 0.000 1.015 326 N CA 2.195 55.321 53.050 0.127 0.000 0.862 326 N CB -1.363 37.146 38.487 0.036 0.000 0.986 326 N HN 0.457 nan 8.380 nan 0.000 0.429 327 I N -4.236 116.327 120.570 -0.011 0.000 3.251 327 I HA 0.240 4.408 4.170 -0.003 0.000 0.277 327 I C -0.245 175.757 176.117 -0.192 0.000 1.268 327 I CA -0.154 61.057 61.300 -0.148 0.000 1.449 327 I CB -0.357 37.477 38.000 -0.277 0.000 1.083 327 I HN -0.260 nan 8.210 nan 0.000 0.464 328 F N 4.324 124.378 119.950 0.173 0.000 2.411 328 F HA 0.522 5.047 4.527 -0.003 0.000 0.355 328 F C -2.036 173.921 175.800 0.262 0.000 1.117 328 F CA -2.843 55.318 58.000 0.269 0.000 1.139 328 F CB 0.372 39.554 39.000 0.303 0.000 1.120 328 F HN -0.122 nan 8.300 nan 0.000 0.493 329 P HA 0.166 nan 4.420 nan 0.000 0.274 329 P C -0.670 176.842 177.300 0.353 0.000 1.237 329 P CA -0.319 62.963 63.100 0.304 0.000 0.793 329 P CB 1.318 33.150 31.700 0.219 0.000 0.977 330 V N -0.142 119.907 119.914 0.225 0.000 2.732 330 V HA 0.404 4.522 4.120 -0.003 0.000 0.297 330 V C 0.196 176.387 176.094 0.160 0.000 1.060 330 V CA -0.376 62.042 62.300 0.198 0.000 1.038 330 V CB 0.007 31.898 31.823 0.113 0.000 1.003 330 V HN 0.274 nan 8.190 nan 0.000 0.481 331 I N 3.386 124.048 120.570 0.154 0.000 2.406 331 I HA 0.431 4.599 4.170 -0.003 0.000 0.290 331 I C 0.053 176.170 176.117 -0.001 0.000 0.999 331 I CA -0.112 61.224 61.300 0.059 0.000 1.124 331 I CB 1.914 39.930 38.000 0.026 0.000 1.289 331 I HN 0.678 nan 8.210 nan 0.000 0.441 332 S N 7.257 122.924 115.700 -0.055 0.000 2.474 332 S HA 0.570 5.038 4.470 -0.003 0.000 0.321 332 S C -0.344 174.139 174.600 -0.194 0.000 1.080 332 S CA -0.593 57.508 58.200 -0.164 0.000 1.106 332 S CB 0.834 63.919 63.200 -0.190 0.000 0.984 332 S HN 0.357 nan 8.310 nan 0.000 0.464 333 L N 4.071 125.116 121.223 -0.297 0.000 2.265 333 L HA 0.444 4.782 4.340 -0.003 0.000 0.289 333 L C -1.071 175.517 176.870 -0.470 0.000 1.033 333 L CA -0.760 53.892 54.840 -0.314 0.000 0.814 333 L CB 0.288 42.164 42.059 -0.306 0.000 1.203 333 L HN 0.592 nan 8.230 nan 0.000 0.423 334 Y N 4.140 124.156 120.300 -0.474 0.000 2.365 334 Y HA 0.391 4.939 4.550 -0.003 0.000 0.340 334 Y C 0.167 175.746 175.900 -0.535 0.000 1.016 334 Y CA -0.242 57.536 58.100 -0.535 0.000 1.196 334 Y CB 0.754 38.944 38.460 -0.451 0.000 1.167 334 Y HN 0.389 nan 8.280 nan 0.000 0.509 335 L N 4.464 125.271 121.223 -0.693 0.000 2.317 335 L HA 0.434 4.772 4.340 -0.003 0.000 0.281 335 L C 0.156 176.741 176.870 -0.475 0.000 1.024 335 L CA -0.837 53.608 54.840 -0.657 0.000 0.810 335 L CB 1.451 42.934 42.059 -0.961 0.000 1.240 335 L HN 0.607 nan 8.230 nan 0.000 0.427 336 M N 2.023 121.517 119.600 -0.178 0.000 2.260 336 M HA 0.134 4.612 4.480 -0.003 0.000 0.348 336 M C 0.646 176.995 176.300 0.081 0.000 1.342 336 M CA 0.211 55.498 55.300 -0.023 0.000 1.040 336 M CB 0.563 33.183 32.600 0.033 0.000 1.810 336 M HN 0.737 nan 8.290 nan 0.000 0.453 337 G N 3.553 112.457 108.800 0.173 0.000 2.599 337 G HA2 0.125 4.083 3.960 -0.003 0.000 0.264 337 G HA3 0.125 4.083 3.960 -0.003 0.000 0.264 337 G C 0.290 175.329 174.900 0.232 0.000 1.200 337 G CA -0.464 44.825 45.100 0.315 0.000 0.896 337 G HN 0.918 nan 8.290 nan 0.000 0.536 338 E N -1.258 119.086 120.200 0.240 0.000 2.153 338 E HA -0.088 4.260 4.350 -0.003 0.000 0.194 338 E C 0.819 177.493 176.600 0.124 0.000 0.988 338 E CA 0.660 57.154 56.400 0.158 0.000 0.811 338 E CB 0.136 29.913 29.700 0.128 0.000 0.746 338 E HN 0.136 nan 8.360 nan 0.000 0.466 339 V N 1.305 121.303 119.914 0.142 0.000 2.555 339 V HA 0.080 4.199 4.120 -0.003 0.000 0.302 339 V C 0.953 177.134 176.094 0.144 0.000 1.038 339 V CA -0.080 62.291 62.300 0.119 0.000 0.887 339 V CB 1.880 33.761 31.823 0.097 0.000 0.991 339 V HN 0.233 nan 8.190 nan 0.000 0.434 340 T N 1.616 116.239 114.554 0.114 0.000 3.160 340 T HA -0.009 4.340 4.350 -0.003 0.000 0.257 340 T C 0.877 175.649 174.700 0.121 0.000 1.147 340 T CA 0.800 62.967 62.100 0.113 0.000 1.064 340 T CB -0.588 68.328 68.868 0.080 0.000 0.949 340 T HN 0.804 nan 8.240 nan 0.000 0.526 341 N N 0.727 119.502 118.700 0.125 0.000 2.230 341 N HA 0.050 4.788 4.740 -0.003 0.000 0.202 341 N C 0.672 176.286 175.510 0.173 0.000 1.119 341 N CA -0.258 52.868 53.050 0.126 0.000 0.851 341 N CB 0.021 38.562 38.487 0.090 0.000 0.990 341 N HN 0.496 nan 8.380 nan 0.000 0.497 342 Q N 0.113 120.055 119.800 0.237 0.000 2.182 342 Q HA 0.313 4.651 4.340 -0.003 0.000 0.305 342 Q C -0.602 175.682 176.000 0.473 0.000 0.880 342 Q CA -0.287 55.748 55.803 0.387 0.000 1.131 342 Q CB 0.879 29.843 28.738 0.375 0.000 1.237 342 Q HN 0.130 nan 8.270 nan 0.000 0.447 343 S N 0.976 116.874 115.700 0.331 0.000 2.608 343 S HA 0.539 5.007 4.470 -0.003 0.000 0.261 343 S C -0.268 174.498 174.600 0.276 0.000 1.314 343 S CA -0.235 58.136 58.200 0.285 0.000 0.992 343 S CB 0.340 63.631 63.200 0.151 0.000 0.935 343 S HN 0.369 nan 8.310 nan 0.000 0.564 344 F N -1.193 118.719 119.950 -0.063 0.000 2.662 344 F HA 0.739 5.264 4.527 -0.004 0.000 0.312 344 F C -0.741 174.748 175.800 -0.517 0.000 1.113 344 F CA -1.481 56.320 58.000 -0.332 0.000 0.951 344 F CB 1.201 39.823 39.000 -0.630 0.000 1.344 344 F HN 0.558 nan 8.300 nan 0.000 0.462 345 R N 2.469 122.578 120.500 -0.653 0.000 2.589 345 R HA 0.849 5.187 4.340 -0.003 0.000 0.293 345 R C -1.244 174.718 176.300 -0.564 0.000 0.963 345 R CA -0.876 54.616 56.100 -1.012 0.000 0.905 345 R CB 2.256 31.502 30.300 -1.758 0.000 1.144 345 R HN 0.946 nan 8.270 nan 0.000 0.459 346 I N -0.391 119.823 120.570 -0.594 0.000 2.378 346 I HA 0.433 4.601 4.170 -0.003 0.000 0.291 346 I C -0.939 175.028 176.117 -0.250 0.000 0.992 346 I CA -0.776 60.224 61.300 -0.501 0.000 1.154 346 I CB 2.239 39.685 38.000 -0.923 0.000 1.315 346 I HN 0.491 nan 8.210 nan 0.000 0.448 347 T N 7.657 122.209 114.554 -0.003 0.000 2.771 347 T HA 0.619 4.967 4.350 -0.003 0.000 0.281 347 T C -0.049 174.784 174.700 0.222 0.000 0.982 347 T CA -0.403 61.733 62.100 0.059 0.000 0.978 347 T CB 1.293 70.172 68.868 0.018 0.000 0.930 347 T HN 0.639 nan 8.240 nan 0.000 0.447 348 I N 1.038 121.709 120.570 0.169 0.000 2.493 348 I HA 0.653 4.822 4.170 -0.003 0.000 0.298 348 I C -0.666 175.529 176.117 0.129 0.000 0.998 348 I CA -1.233 60.166 61.300 0.164 0.000 1.137 348 I CB 1.052 39.177 38.000 0.209 0.000 1.310 348 I HN 0.410 nan 8.210 nan 0.000 0.445 349 L N 5.934 127.166 121.223 0.014 0.000 2.421 349 L HA 0.441 4.779 4.340 -0.003 0.000 0.263 349 L C -1.225 175.490 176.870 -0.258 0.000 1.122 349 L CA -1.678 53.117 54.840 -0.075 0.000 0.804 349 L CB 0.858 42.816 42.059 -0.168 0.000 1.150 349 L HN 0.475 nan 8.230 nan 0.000 0.457 350 P HA -0.198 nan 4.420 nan 0.000 0.218 350 P C 0.905 177.776 177.300 -0.716 0.000 1.146 350 P CA 1.232 63.777 63.100 -0.925 0.000 0.813 350 P CB 0.240 31.830 31.700 -0.184 0.000 0.778 351 Q N -0.389 118.971 119.800 -0.732 0.000 2.364 351 Q HA -0.133 4.205 4.340 -0.003 0.000 0.209 351 Q C 2.339 178.144 176.000 -0.325 0.000 0.977 351 Q CA 1.353 56.706 55.803 -0.750 0.000 0.885 351 Q CB -0.582 27.648 28.738 -0.847 0.000 0.941 351 Q HN 0.473 nan 8.270 nan 0.000 0.464 352 Q N -1.408 118.231 119.800 -0.268 0.000 2.204 352 Q HA -0.063 4.275 4.340 -0.003 0.000 0.198 352 Q C 1.121 177.128 176.000 0.012 0.000 0.946 352 Q CA 1.011 56.760 55.803 -0.091 0.000 0.859 352 Q CB 0.218 28.933 28.738 -0.039 0.000 0.946 352 Q HN 0.679 nan 8.270 nan 0.000 0.474 353 Y N -1.864 118.437 120.300 0.000 0.000 2.449 353 Y HA 0.377 4.926 4.550 -0.003 0.000 0.254 353 Y C 0.207 176.112 175.900 0.008 0.000 1.140 353 Y CA -0.320 57.764 58.100 -0.027 0.000 1.272 353 Y CB 0.117 38.543 38.460 -0.058 0.000 1.114 353 Y HN -0.187 nan 8.280 nan 0.000 0.525 354 L N 3.528 124.755 121.223 0.006 0.000 2.287 354 L HA 0.441 4.780 4.340 -0.003 0.000 0.280 354 L C -0.199 176.834 176.870 0.272 0.000 1.055 354 L CA -0.325 54.603 54.840 0.147 0.000 0.863 354 L CB 0.715 42.742 42.059 -0.054 0.000 1.245 354 L HN 0.067 nan 8.230 nan 0.000 0.432 355 R N 4.331 125.010 120.500 0.298 0.000 2.308 355 R HA 0.314 4.652 4.340 -0.003 0.000 0.305 355 R C -2.285 174.228 176.300 0.356 0.000 1.053 355 R CA -1.699 54.567 56.100 0.276 0.000 0.957 355 R CB 0.928 31.326 30.300 0.163 0.000 1.022 355 R HN 0.253 nan 8.270 nan 0.000 0.461 356 P HA 0.041 nan 4.420 nan 0.000 0.271 356 P C -0.710 176.606 177.300 0.028 0.000 1.220 356 P CA -0.048 63.126 63.100 0.122 0.000 0.768 356 P CB 0.990 32.767 31.700 0.130 0.000 0.848 357 V N 4.018 123.898 119.914 -0.057 0.000 2.443 357 V HA 0.166 4.284 4.120 -0.003 0.000 0.293 357 V C 0.726 176.777 176.094 -0.072 0.000 1.021 357 V CA -0.665 61.614 62.300 -0.036 0.000 0.848 357 V CB 1.202 33.022 31.823 -0.004 0.000 0.998 357 V HN 0.599 nan 8.190 nan 0.000 0.424 364 Q N 1.101 120.892 119.800 -0.016 0.000 2.088 364 Q HA 0.423 4.762 4.340 -0.003 0.000 0.270 364 Q C -0.897 175.101 176.000 -0.004 0.000 0.854 364 Q CA -0.764 55.035 55.803 -0.008 0.000 1.104 364 Q CB 0.365 29.103 28.738 -0.000 0.000 1.251 364 Q HN 0.348 nan 8.270 nan 0.000 0.436 365 D N 1.047 121.437 120.400 -0.017 0.000 2.340 365 D HA 0.241 4.879 4.640 -0.003 0.000 0.251 365 D C -0.655 175.626 176.300 -0.032 0.000 1.080 365 D CA -0.238 53.755 54.000 -0.011 0.000 0.971 365 D CB 1.138 41.917 40.800 -0.035 0.000 1.137 365 D HN 0.069 nan 8.370 nan 0.000 0.475 366 D N 0.566 120.967 120.400 0.001 0.000 2.347 366 D HA 0.225 4.863 4.640 -0.003 0.000 0.235 366 D C -0.480 175.663 176.300 -0.260 0.000 1.149 366 D CA -0.077 53.866 54.000 -0.095 0.000 0.850 366 D CB 0.373 41.241 40.800 0.115 0.000 1.061 366 D HN 0.142 nan 8.370 nan 0.000 0.487 367 c N 2.961 121.270 118.600 -0.484 0.000 2.493 367 c HA 0.632 5.201 4.570 -0.003 0.000 0.326 367 c C -0.618 173.107 174.090 -0.607 0.000 1.200 367 c CA -0.742 55.347 56.329 -0.400 0.000 1.739 367 c CB 0.182 42.577 42.510 -0.192 0.000 2.300 367 c HN 0.515 nan 8.230 nan 0.000 0.500 368 Y N 0.678 121.037 120.300 0.098 0.000 2.534 368 Y HA 0.538 5.086 4.550 -0.003 0.000 0.345 368 Y C -0.119 175.915 175.900 0.224 0.000 1.031 368 Y CA -0.978 57.226 58.100 0.173 0.000 1.022 368 Y CB 1.348 39.948 38.460 0.234 0.000 1.292 368 Y HN 0.649 nan 8.280 nan 0.000 0.459 369 K N 1.274 121.886 120.400 0.354 0.000 2.164 369 K HA 0.596 4.914 4.320 -0.003 0.000 0.258 369 K C -1.298 175.449 176.600 0.246 0.000 0.951 369 K CA -0.671 55.785 56.287 0.282 0.000 0.844 369 K CB 1.599 34.191 32.500 0.153 0.000 1.099 369 K HN 0.500 nan 8.250 nan 0.000 0.435 370 F N 2.729 122.573 119.950 -0.176 0.000 2.494 370 F HA 0.264 4.790 4.527 -0.002 0.000 0.369 370 F C 0.300 176.065 175.800 -0.059 0.000 1.098 370 F CA -0.415 57.419 58.000 -0.277 0.000 1.154 370 F CB 0.530 38.985 39.000 -0.908 0.000 1.103 370 F HN 0.820 nan 8.300 nan 0.000 0.549 371 A N 7.724 130.358 122.820 -0.310 0.000 2.708 371 A HA 0.401 4.719 4.320 -0.003 0.000 0.293 371 A C 0.052 177.429 177.584 -0.345 0.000 1.303 371 A CA -0.278 51.631 52.037 -0.213 0.000 0.949 371 A CB -0.954 18.026 19.000 -0.033 0.000 1.121 371 A HN 0.615 nan 8.150 nan 0.000 0.542 372 I N 1.586 121.687 120.570 -0.781 0.000 2.362 372 I HA 0.375 4.544 4.170 -0.003 0.000 0.289 372 I C 0.170 176.251 176.117 -0.059 0.000 0.994 372 I CA -0.285 60.736 61.300 -0.465 0.000 1.158 372 I CB 1.956 39.605 38.000 -0.586 0.000 1.315 372 I HN 0.314 nan 8.210 nan 0.000 0.451 373 S N 4.450 120.158 115.700 0.013 0.000 2.661 373 S HA 0.490 4.959 4.470 -0.003 0.000 0.285 373 S C -0.854 173.476 174.600 -0.451 0.000 1.138 373 S CA -0.920 57.181 58.200 -0.165 0.000 0.855 373 S CB 1.972 65.087 63.200 -0.143 0.000 1.136 373 S HN 0.632 nan 8.310 nan 0.000 0.484 374 Q N 0.426 119.689 119.800 -0.895 0.000 2.293 374 Q HA 0.578 4.916 4.340 -0.003 0.000 0.251 374 Q C -0.775 175.047 176.000 -0.297 0.000 0.930 374 Q CA -0.256 55.120 55.803 -0.712 0.000 0.893 374 Q CB 1.117 29.377 28.738 -0.797 0.000 1.215 374 Q HN 0.751 nan 8.270 nan 0.000 0.425 375 S N 0.678 116.275 115.700 -0.171 0.000 2.548 375 S HA 0.397 4.865 4.470 -0.003 0.000 0.286 375 S C -0.250 174.293 174.600 -0.095 0.000 1.098 375 S CA -0.281 57.849 58.200 -0.117 0.000 0.930 375 S CB 1.556 64.698 63.200 -0.098 0.000 1.070 375 S HN 0.705 nan 8.310 nan 0.000 0.480 376 S N 0.902 116.542 115.700 -0.100 0.000 2.578 376 S HA 0.144 4.612 4.470 -0.003 0.000 0.231 376 S C 0.702 175.198 174.600 -0.174 0.000 0.994 376 S CA 0.378 58.513 58.200 -0.107 0.000 0.956 376 S CB -0.153 63.006 63.200 -0.068 0.000 0.870 376 S HN 0.846 nan 8.310 nan 0.000 0.494 377 T N -1.936 112.512 114.554 -0.177 0.000 3.252 377 T HA 0.626 4.974 4.350 -0.003 0.000 0.286 377 T C 0.877 175.433 174.700 -0.239 0.000 1.013 377 T CA 0.070 62.042 62.100 -0.213 0.000 0.914 377 T CB 0.071 68.837 68.868 -0.170 0.000 1.131 377 T HN 1.281 nan 8.240 nan 0.000 0.529 378 G N 1.140 109.804 108.800 -0.227 0.000 2.566 378 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.599 378 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.599 378 G C -0.495 174.347 174.900 -0.096 0.000 1.292 378 G CA -0.679 44.319 45.100 -0.171 0.000 0.922 378 G HN 0.465 nan 8.290 nan 0.000 0.514 379 T N 0.261 114.788 114.554 -0.045 0.000 2.870 379 T HA 0.463 4.811 4.350 -0.003 0.000 0.300 379 T C 0.456 175.133 174.700 -0.039 0.000 0.989 379 T CA 0.143 62.233 62.100 -0.017 0.000 1.139 379 T CB 1.256 70.135 68.868 0.019 0.000 0.920 379 T HN 1.119 nan 8.240 nan 0.000 0.537 380 V N 5.371 125.268 119.914 -0.029 0.000 2.350 380 V HA 0.300 4.418 4.120 -0.003 0.000 0.285 380 V C 0.134 176.239 176.094 0.019 0.000 1.014 380 V CA -0.702 61.588 62.300 -0.017 0.000 0.831 380 V CB 1.184 32.989 31.823 -0.031 0.000 1.000 380 V HN 0.909 nan 8.190 nan 0.000 0.433 381 M N 4.727 124.356 119.600 0.048 0.000 2.725 381 M HA 0.352 4.831 4.480 -0.003 0.000 0.322 381 M C 1.034 177.396 176.300 0.103 0.000 1.393 381 M CA 0.200 55.547 55.300 0.077 0.000 1.452 381 M CB 0.353 33.013 32.600 0.101 0.000 1.242 381 M HN 0.809 nan 8.290 nan 0.000 0.487 382 G N 0.883 109.732 108.800 0.082 0.000 2.531 382 G HA2 0.465 4.423 3.960 -0.003 0.000 0.253 382 G HA3 0.465 4.423 3.960 -0.003 0.000 0.253 382 G C 0.907 175.868 174.900 0.103 0.000 1.439 382 G CA 0.047 45.198 45.100 0.085 0.000 1.056 382 G HN 0.685 nan 8.290 nan 0.000 0.555 383 A N -1.492 121.388 122.820 0.101 0.000 1.972 383 A HA 0.017 4.336 4.320 -0.003 0.000 0.219 383 A C 2.535 180.184 177.584 0.108 0.000 1.169 383 A CA 1.866 53.971 52.037 0.113 0.000 0.635 383 A CB -0.693 18.416 19.000 0.181 0.000 0.810 383 A HN 0.468 nan 8.150 nan 0.000 0.446 384 V N 0.505 120.479 119.914 0.100 0.000 2.324 384 V HA -0.301 3.817 4.120 -0.003 0.000 0.250 384 V C 2.421 178.587 176.094 0.120 0.000 1.060 384 V CA 2.077 64.435 62.300 0.097 0.000 1.042 384 V CB -0.598 31.276 31.823 0.084 0.000 0.650 384 V HN 0.547 nan 8.190 nan 0.000 0.450 385 I N -0.922 119.739 120.570 0.152 0.000 2.235 385 I HA -0.158 4.011 4.170 -0.003 0.000 0.241 385 I C 2.393 178.716 176.117 0.343 0.000 1.085 385 I CA 1.752 63.202 61.300 0.250 0.000 1.378 385 I CB -1.064 37.061 38.000 0.208 0.000 1.076 385 I HN 0.292 nan 8.210 nan 0.000 0.415 386 M N 0.103 119.852 119.600 0.248 0.000 2.296 386 M HA -0.167 4.311 4.480 -0.003 0.000 0.265 386 M C 2.013 178.376 176.300 0.106 0.000 1.064 386 M CA 1.373 56.811 55.300 0.229 0.000 1.109 386 M CB -0.432 32.238 32.600 0.117 0.000 1.396 386 M HN 0.219 nan 8.290 nan 0.000 0.430 387 E N 0.268 120.482 120.200 0.023 0.000 2.110 387 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 387 E C 2.061 178.574 176.600 -0.144 0.000 0.988 387 E CA 1.078 57.449 56.400 -0.048 0.000 0.804 387 E CB -0.247 29.455 29.700 0.002 0.000 0.745 387 E HN 0.616 nan 8.360 nan 0.000 0.458 388 G N -0.113 108.477 108.800 -0.350 0.000 2.625 388 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.214 388 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.214 388 G C 0.078 174.476 174.900 -0.836 0.000 1.132 388 G CA 0.342 44.990 45.100 -0.753 0.000 0.782 388 G HN -0.002 nan 8.290 nan 0.000 0.538 389 F N -2.669 117.344 119.950 0.105 0.000 2.603 389 F HA 0.481 5.007 4.527 -0.003 0.000 0.317 389 F C -0.876 174.984 175.800 0.101 0.000 1.066 389 F CA -2.193 55.881 58.000 0.123 0.000 0.941 389 F CB 1.277 40.397 39.000 0.199 0.000 1.291 389 F HN -0.111 nan 8.300 nan 0.000 0.472 390 Y N 2.335 122.710 120.300 0.125 0.000 2.404 390 Y HA 0.619 5.168 4.550 -0.002 0.000 0.344 390 Y C -0.894 174.846 175.900 -0.267 0.000 0.970 390 Y CA -1.344 56.718 58.100 -0.063 0.000 1.180 390 Y CB 0.584 39.007 38.460 -0.061 0.000 1.138 390 Y HN 0.299 nan 8.280 nan 0.000 0.510 391 V N 7.580 127.150 119.914 -0.573 0.000 2.347 391 V HA 0.298 4.416 4.120 -0.003 0.000 0.280 391 V C -0.434 175.071 176.094 -0.983 0.000 1.021 391 V CA -0.976 60.775 62.300 -0.915 0.000 0.847 391 V CB 1.078 32.403 31.823 -0.831 0.000 0.990 391 V HN 0.517 nan 8.190 nan 0.000 0.444 392 V N 5.882 125.164 119.914 -1.054 0.000 2.364 392 V HA 0.373 4.491 4.120 -0.003 0.000 0.272 392 V C -0.275 175.321 176.094 -0.829 0.000 1.036 392 V CA -0.236 61.576 62.300 -0.813 0.000 0.880 392 V CB 0.898 32.354 31.823 -0.610 0.000 0.991 392 V HN 0.702 nan 8.190 nan 0.000 0.460 393 F N 2.852 122.287 119.950 -0.858 0.000 2.425 393 F HA 0.280 4.805 4.527 -0.004 0.000 0.354 393 F C 0.785 176.214 175.800 -0.618 0.000 1.162 393 F CA -0.688 56.740 58.000 -0.954 0.000 1.250 393 F CB 0.267 38.148 39.000 -1.866 0.000 1.579 393 F HN 0.427 nan 8.300 nan 0.000 0.589 394 D N 2.335 122.614 120.400 -0.202 0.000 2.508 394 D HA 0.102 4.740 4.640 -0.003 0.000 0.224 394 D C 1.423 177.752 176.300 0.048 0.000 1.171 394 D CA 0.141 54.102 54.000 -0.066 0.000 1.006 394 D CB 0.302 41.082 40.800 -0.034 0.000 1.073 394 D HN 0.404 nan 8.370 nan 0.000 0.513 395 R N 1.812 122.375 120.500 0.106 0.000 2.115 395 R HA -0.051 4.287 4.340 -0.003 0.000 0.230 395 R C 2.067 178.492 176.300 0.207 0.000 1.111 395 R CA 1.252 57.508 56.100 0.260 0.000 0.976 395 R CB 0.018 30.507 30.300 0.315 0.000 0.870 395 R HN 0.372 nan 8.270 nan 0.000 0.445 396 A N 1.008 123.915 122.820 0.145 0.000 1.972 396 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 396 A C 1.723 179.344 177.584 0.063 0.000 1.169 396 A CA 1.238 53.339 52.037 0.106 0.000 0.635 396 A CB -0.122 18.930 19.000 0.088 0.000 0.810 396 A HN 0.207 nan 8.150 nan 0.000 0.446 397 R N -1.812 118.709 120.500 0.036 0.000 2.509 397 R HA 0.207 4.546 4.340 -0.003 0.000 0.300 397 R C -0.113 176.200 176.300 0.020 0.000 0.985 397 R CA 0.124 56.221 56.100 -0.005 0.000 1.092 397 R CB 0.183 30.431 30.300 -0.086 0.000 1.237 397 R HN 0.448 nan 8.270 nan 0.000 0.546 398 K N 2.062 122.508 120.400 0.077 0.000 3.257 398 K HA -0.225 4.093 4.320 -0.003 0.000 0.270 398 K C -1.117 175.550 176.600 0.111 0.000 0.984 398 K CA 0.834 57.186 56.287 0.108 0.000 0.739 398 K CB -0.664 31.875 32.500 0.065 0.000 1.351 398 K HN 0.443 nan 8.250 nan 0.000 0.463 399 R N -0.308 120.261 120.500 0.114 0.000 2.710 399 R HA 0.613 4.951 4.340 -0.003 0.000 0.270 399 R C -0.988 175.377 176.300 0.108 0.000 1.021 399 R CA -1.151 55.030 56.100 0.134 0.000 0.889 399 R CB 1.103 31.467 30.300 0.106 0.000 1.243 399 R HN 0.063 nan 8.270 nan 0.000 0.464 400 I N 1.203 121.834 120.570 0.102 0.000 2.418 400 I HA 0.431 4.600 4.170 -0.003 0.000 0.287 400 I C 0.128 176.140 176.117 -0.176 0.000 1.008 400 I CA -0.802 60.392 61.300 -0.177 0.000 1.104 400 I CB 2.292 40.106 38.000 -0.310 0.000 1.264 400 I HN 0.867 nan 8.210 nan 0.000 0.438 401 G N 5.391 113.862 108.800 -0.547 0.000 2.367 401 G HA2 0.671 4.629 3.960 -0.003 0.000 0.314 401 G HA3 0.671 4.629 3.960 -0.003 0.000 0.314 401 G C -1.232 173.112 174.900 -0.927 0.000 1.130 401 G CA -0.175 44.327 45.100 -0.997 0.000 0.864 401 G HN 0.328 nan 8.290 nan 0.000 0.486 402 F N 0.572 120.118 119.950 -0.675 0.000 2.540 402 F HA 0.718 5.243 4.527 -0.004 0.000 0.317 402 F C 0.404 175.969 175.800 -0.392 0.000 1.104 402 F CA -0.466 57.252 58.000 -0.469 0.000 0.913 402 F CB 2.756 41.531 39.000 -0.374 0.000 1.170 402 F HN 0.712 nan 8.300 nan 0.000 0.450 403 A N 1.655 124.453 122.820 -0.036 0.000 2.572 403 A HA 0.648 4.967 4.320 -0.003 0.000 0.295 403 A C -1.439 176.353 177.584 0.347 0.000 1.072 403 A CA -0.865 51.224 52.037 0.087 0.000 0.691 403 A CB 1.524 20.448 19.000 -0.126 0.000 1.291 403 A HN 0.753 nan 8.150 nan 0.000 0.404 404 V N 1.949 122.082 119.914 0.365 0.000 2.485 404 V HA 0.420 4.538 4.120 -0.003 0.000 0.287 404 V C 0.783 177.038 176.094 0.269 0.000 1.022 404 V CA 0.769 63.276 62.300 0.346 0.000 1.067 404 V CB 0.680 32.611 31.823 0.179 0.000 0.967 404 V HN 1.277 nan 8.190 nan 0.000 0.479 405 S N 5.083 120.913 115.700 0.217 0.000 2.579 405 S HA 0.449 4.917 4.470 -0.003 0.000 0.275 405 S C 1.416 176.124 174.600 0.180 0.000 1.345 405 S CA 0.050 58.358 58.200 0.180 0.000 1.031 405 S CB 1.296 64.561 63.200 0.109 0.000 0.892 405 S HN 1.460 nan 8.310 nan 0.000 0.529 406 A N 2.104 124.980 122.820 0.093 0.000 2.067 406 A HA -0.032 4.286 4.320 -0.003 0.000 0.219 406 A C 1.799 179.376 177.584 -0.011 0.000 1.158 406 A CA 1.288 53.364 52.037 0.064 0.000 0.661 406 A CB -1.110 17.873 19.000 -0.029 0.000 0.801 406 A HN 1.235 nan 8.150 nan 0.000 0.452 407 c N -0.015 118.561 118.600 -0.040 0.000 2.395 407 c HA 0.564 5.132 4.570 -0.003 0.000 0.315 407 c C 0.797 174.794 174.090 -0.154 0.000 1.399 407 c CA -0.762 55.485 56.329 -0.137 0.000 1.788 407 c CB -2.769 39.693 42.510 -0.080 0.000 2.564 407 c HN 0.656 nan 8.230 nan 0.000 0.552 408 H N 0.016 119.038 119.070 -0.080 0.000 2.801 408 H HA 0.462 5.016 4.556 -0.003 0.000 0.377 408 H C 0.224 175.504 175.328 -0.080 0.000 1.304 408 H CA 0.025 56.010 56.048 -0.104 0.000 1.451 408 H CB 0.155 29.863 29.762 -0.090 0.000 1.474 408 H HN 0.370 nan 8.280 nan 0.000 0.620 409 V N -0.817 119.108 119.914 0.017 0.000 2.607 409 V HA 0.184 4.302 4.120 -0.003 0.000 0.289 409 V C -0.088 176.083 176.094 0.129 0.000 1.053 409 V CA -0.860 61.423 62.300 -0.029 0.000 0.996 409 V CB 0.952 32.699 31.823 -0.127 0.000 0.995 409 V HN 0.883 nan 8.190 nan 0.000 0.476 410 H N 2.135 121.154 119.070 -0.084 0.000 2.556 410 H HA 0.447 5.001 4.556 -0.003 0.000 0.240 410 H C -0.263 175.002 175.328 -0.105 0.000 1.543 410 H CA -0.436 55.590 56.048 -0.036 0.000 1.287 410 H CB -0.008 29.725 29.762 -0.048 0.000 1.529 410 H HN 1.006 nan 8.280 nan 0.000 0.553 411 D N 0.908 121.178 120.400 -0.217 0.000 2.399 411 D HA -0.058 4.580 4.640 -0.003 0.000 0.241 411 D C 1.415 177.523 176.300 -0.320 0.000 1.133 411 D CA 0.254 54.100 54.000 -0.256 0.000 0.890 411 D CB 1.000 41.674 40.800 -0.211 0.000 1.201 411 D HN 0.623 nan 8.370 nan 0.000 0.432 412 E N 1.610 121.642 120.200 -0.281 0.000 2.150 412 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 412 E C 0.565 176.708 176.600 -0.761 0.000 0.985 412 E CA 0.953 57.021 56.400 -0.554 0.000 0.814 412 E CB 0.113 29.447 29.700 -0.611 0.000 0.752 412 E HN 0.603 nan 8.360 nan 0.000 0.466 413 F N -1.174 118.723 119.950 -0.089 0.000 2.817 413 F HA 0.346 4.871 4.527 -0.003 0.000 0.333 413 F C 0.349 176.116 175.800 -0.055 0.000 1.085 413 F CA -0.373 57.592 58.000 -0.057 0.000 1.170 413 F CB 0.845 39.831 39.000 -0.023 0.000 1.066 413 F HN -0.338 nan 8.300 nan 0.000 0.564 414 R N -0.288 120.249 120.500 0.062 0.000 2.750 414 R HA 0.701 5.039 4.340 -0.003 0.000 0.281 414 R C -1.004 175.271 176.300 -0.042 0.000 0.972 414 R CA -0.534 55.581 56.100 0.026 0.000 0.912 414 R CB 2.163 32.490 30.300 0.045 0.000 1.187 414 R HN -0.174 nan 8.270 nan 0.000 0.464 415 T N 0.874 115.412 114.554 -0.028 0.000 2.848 415 T HA 0.434 4.782 4.350 -0.003 0.000 0.285 415 T C -0.363 174.321 174.700 -0.026 0.000 0.995 415 T CA -0.764 61.306 62.100 -0.050 0.000 0.970 415 T CB 1.828 70.660 68.868 -0.059 0.000 0.976 415 T HN 0.690 nan 8.240 nan 0.000 0.441 416 A N 2.426 125.221 122.820 -0.042 0.000 2.520 416 A HA 0.649 4.968 4.320 -0.003 0.000 0.245 416 A C 0.448 178.080 177.584 0.080 0.000 1.072 416 A CA -0.289 51.750 52.037 0.004 0.000 0.761 416 A CB -0.307 18.626 19.000 -0.111 0.000 1.004 416 A HN 1.171 nan 8.150 nan 0.000 0.499 417 A N 2.079 125.008 122.820 0.181 0.000 2.498 417 A HA 0.686 5.004 4.320 -0.003 0.000 0.298 417 A C -0.920 176.759 177.584 0.158 0.000 1.075 417 A CA -0.490 51.640 52.037 0.155 0.000 0.714 417 A CB 1.607 20.642 19.000 0.059 0.000 1.299 417 A HN 1.185 nan 8.150 nan 0.000 0.407 418 V N 1.894 121.868 119.914 0.100 0.000 2.326 418 V HA 0.443 4.561 4.120 -0.003 0.000 0.281 418 V C -0.397 175.631 176.094 -0.110 0.000 1.015 418 V CA -0.204 62.072 62.300 -0.041 0.000 0.823 418 V CB 0.767 32.594 31.823 0.008 0.000 1.009 418 V HN 0.922 nan 8.190 nan 0.000 0.436 419 E N 2.681 122.750 120.200 -0.219 0.000 2.248 419 E HA 0.807 5.155 4.350 -0.003 0.000 0.267 419 E C 0.049 176.423 176.600 -0.376 0.000 0.877 419 E CA -0.518 55.763 56.400 -0.197 0.000 0.759 419 E CB 2.737 32.452 29.700 0.025 0.000 1.182 419 E HN 0.820 nan 8.360 nan 0.000 0.418 420 G N 2.022 110.427 108.800 -0.658 0.000 2.645 420 G HA2 0.540 4.498 3.960 -0.003 0.000 0.292 420 G HA3 0.540 4.498 3.960 -0.003 0.000 0.292 420 G C -2.836 171.821 174.900 -0.406 0.000 1.415 420 G CA -0.889 43.701 45.100 -0.850 0.000 0.785 420 G HN 0.363 nan 8.290 nan 0.000 0.483 421 P HA 0.705 nan 4.420 nan 0.000 0.282 421 P C -1.563 175.476 177.300 -0.434 0.000 1.259 421 P CA -0.442 62.552 63.100 -0.177 0.000 0.826 421 P CB 1.265 33.057 31.700 0.153 0.000 1.064 422 F N -0.462 119.488 119.950 0.000 0.000 2.551 422 F HA 0.313 4.838 4.527 -0.003 0.000 0.316 422 F C 0.181 176.016 175.800 0.059 0.000 1.089 422 F CA -0.969 57.059 58.000 0.047 0.000 0.915 422 F CB 2.051 41.120 39.000 0.115 0.000 1.186 422 F HN 0.057 nan 8.300 nan 0.000 0.456 423 V N 0.342 120.378 119.914 0.203 0.000 2.465 423 V HA 0.837 4.955 4.120 -0.003 0.000 0.279 423 V C -0.171 175.988 176.094 0.108 0.000 1.045 423 V CA -0.354 62.024 62.300 0.130 0.000 0.938 423 V CB 0.513 32.383 31.823 0.079 0.000 0.986 423 V HN 0.881 nan 8.190 nan 0.000 0.467 424 T N 1.642 116.244 114.554 0.079 0.000 2.838 424 T HA 0.726 5.074 4.350 -0.003 0.000 0.292 424 T C -0.497 174.219 174.700 0.025 0.000 1.113 424 T CA -0.939 61.179 62.100 0.031 0.000 1.008 424 T CB 1.395 70.275 68.868 0.020 0.000 1.259 424 T HN 0.451 nan 8.240 nan 0.000 0.520 425 L N 2.742 123.969 121.223 0.008 0.000 2.482 425 L HA 0.337 4.676 4.340 -0.003 0.000 0.273 425 L C 0.950 177.836 176.870 0.028 0.000 1.228 425 L CA 0.503 55.352 54.840 0.015 0.000 0.827 425 L CB -0.040 42.025 42.059 0.008 0.000 1.099 425 L HN 0.929 nan 8.230 nan 0.000 0.494 426 D N 0.897 121.315 120.400 0.030 0.000 2.595 426 D HA 0.126 4.764 4.640 -0.003 0.000 0.268 426 D C 0.959 177.283 176.300 0.040 0.000 1.181 426 D CA -0.568 53.455 54.000 0.038 0.000 1.085 426 D CB 0.542 41.364 40.800 0.037 0.000 1.186 426 D HN 0.511 nan 8.370 nan 0.000 0.621 427 M N -0.249 119.377 119.600 0.043 0.000 2.213 427 M HA -0.141 4.337 4.480 -0.003 0.000 0.263 427 M C 1.407 177.728 176.300 0.035 0.000 1.062 427 M CA 1.417 56.745 55.300 0.047 0.000 1.105 427 M CB 0.040 32.668 32.600 0.047 0.000 1.385 427 M HN 0.280 nan 8.290 nan 0.000 0.417 428 E N 0.469 120.682 120.200 0.023 0.000 2.150 428 E HA -0.167 4.182 4.350 -0.003 0.000 0.193 428 E C 1.461 178.066 176.600 0.008 0.000 0.985 428 E CA 1.162 57.567 56.400 0.009 0.000 0.814 428 E CB -0.512 29.190 29.700 0.004 0.000 0.752 428 E HN 0.622 nan 8.360 nan 0.000 0.466 429 D N -0.534 119.875 120.400 0.014 0.000 2.213 429 D HA -0.020 4.618 4.640 -0.003 0.000 0.205 429 D C 1.536 177.847 176.300 0.019 0.000 0.961 429 D CA 0.608 54.613 54.000 0.009 0.000 0.853 429 D CB 0.105 40.909 40.800 0.008 0.000 0.967 429 D HN 0.186 nan 8.370 nan 0.000 0.496 430 c N -0.018 118.606 118.600 0.040 0.000 3.270 430 c HA 0.352 4.920 4.570 -0.003 0.000 0.369 430 c C 1.434 175.586 174.090 0.103 0.000 1.326 430 c CA -0.465 55.903 56.329 0.066 0.000 1.846 430 c CB 0.038 42.594 42.510 0.076 0.000 2.534 430 c HN 0.184 nan 8.230 nan 0.000 0.649 431 G N 0.193 109.049 108.800 0.092 0.000 2.361 431 G HA2 0.343 4.301 3.960 -0.003 0.000 0.260 431 G HA3 0.343 4.301 3.960 -0.003 0.000 0.260 431 G C -0.838 174.147 174.900 0.141 0.000 1.261 431 G CA 0.314 45.486 45.100 0.120 0.000 0.897 431 G HN 0.438 nan 8.290 nan 0.000 0.499 432 Y N 3.523 123.877 120.300 0.090 0.000 2.377 432 Y HA 0.253 4.800 4.550 -0.004 0.000 0.330 432 Y C 0.458 176.409 175.900 0.084 0.000 1.108 432 Y CA -0.183 57.980 58.100 0.104 0.000 1.308 432 Y CB 0.598 39.161 38.460 0.171 0.000 1.216 432 Y HN 0.489 nan 8.280 nan 0.000 0.518 433 N N 0.000 118.358 118.700 -0.569 0.000 1.763 433 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 433 N CA 0.000 52.839 53.050 -0.353 0.000 0.885 433 N CB 0.000 38.356 38.487 -0.218 0.000 1.341 433 N HN 0.000 nan 8.380 nan 0.000 0.667