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 3lhg_1_A DATA FIRST_RESID 60 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXXEVL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVXXXXXXXX DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTX XXXDcGYN 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.577 174.600 -0.038 0.000 1.055 60 S CA 0.000 58.080 58.200 -0.200 0.000 1.107 60 S CB 0.000 63.125 63.200 -0.125 0.000 0.593 61 F N 1.803 121.792 119.950 0.065 0.000 2.365 61 F HA -0.022 4.497 4.527 -0.013 0.000 0.300 61 F C 2.772 178.609 175.800 0.062 0.000 1.090 61 F CA 1.426 59.471 58.000 0.074 0.000 1.408 61 F CB -1.036 38.017 39.000 0.088 0.000 1.060 61 F HN 0.619 nan 8.300 nan 0.000 0.534 62 V N -1.234 118.796 119.914 0.193 0.000 2.453 62 V HA -0.267 3.846 4.120 -0.011 0.000 0.252 62 V C 1.666 177.830 176.094 0.116 0.000 1.068 62 V CA 2.044 64.419 62.300 0.125 0.000 1.070 62 V CB -1.013 30.853 31.823 0.073 0.000 0.664 62 V HN 0.367 nan 8.190 nan 0.000 0.461 63 E N -0.179 120.096 120.200 0.126 0.000 2.481 63 E HA 0.117 4.461 4.350 -0.011 0.000 0.195 63 E C 1.944 178.644 176.600 0.167 0.000 1.047 63 E CA 0.754 57.234 56.400 0.134 0.000 0.867 63 E CB -0.062 29.707 29.700 0.116 0.000 0.858 63 E HN 0.647 nan 8.360 nan 0.000 0.513 64 M N 0.407 120.111 119.600 0.173 0.000 2.465 64 M HA 0.075 4.548 4.480 -0.011 0.000 0.249 64 M C 0.417 176.780 176.300 0.105 0.000 1.130 64 M CA 0.070 55.466 55.300 0.161 0.000 1.067 64 M CB 0.770 33.482 32.600 0.186 0.000 1.394 64 M HN -0.175 nan 8.290 nan 0.000 0.483 65 V N 2.267 122.235 119.914 0.090 0.000 2.673 65 V HA -0.088 4.025 4.120 -0.011 0.000 0.303 65 V C 0.697 176.799 176.094 0.014 0.000 1.046 65 V CA 0.679 63.007 62.300 0.045 0.000 1.126 65 V CB 0.495 32.340 31.823 0.038 0.000 0.934 65 V HN 0.544 nan 8.190 nan 0.000 0.487 66 D N 2.817 123.215 120.400 -0.002 0.000 2.945 66 D HA -0.191 4.442 4.640 -0.011 0.000 0.225 66 D C 1.045 177.315 176.300 -0.050 0.000 1.158 66 D CA 1.139 55.124 54.000 -0.024 0.000 0.805 66 D CB -0.783 39.999 40.800 -0.031 0.000 1.098 66 D HN 0.899 nan 8.370 nan 0.000 0.426 67 N N 0.037 118.720 118.700 -0.028 0.000 2.461 67 N HA -0.015 4.718 4.740 -0.011 0.000 0.188 67 N C 0.375 175.868 175.510 -0.028 0.000 1.134 67 N CA 0.290 53.319 53.050 -0.036 0.000 0.878 67 N CB -0.046 38.472 38.487 0.052 0.000 0.972 67 N HN 0.403 nan 8.380 nan 0.000 0.456 68 L N -0.014 121.186 121.223 -0.039 0.000 2.334 68 L HA 0.550 4.883 4.340 -0.011 0.000 0.276 68 L C 0.193 176.994 176.870 -0.115 0.000 1.014 68 L CA -0.890 53.914 54.840 -0.060 0.000 0.815 68 L CB 1.980 44.035 42.059 -0.008 0.000 1.268 68 L HN 0.072 nan 8.230 nan 0.000 0.428 69 R N 0.799 121.081 120.500 -0.363 0.000 2.799 69 R HA 0.866 5.199 4.340 -0.011 0.000 0.270 69 R C -1.123 174.690 176.300 -0.812 0.000 1.010 69 R CA -0.398 55.421 56.100 -0.469 0.000 0.916 69 R CB 2.656 32.715 30.300 -0.401 0.000 1.228 69 R HN 0.790 nan 8.270 nan 0.000 0.469 70 G N -0.320 108.205 108.800 -0.458 0.000 2.451 70 G HA2 0.466 4.419 3.960 -0.011 0.000 0.292 70 G HA3 0.466 4.419 3.960 -0.011 0.000 0.292 70 G C -2.006 172.826 174.900 -0.114 0.000 1.427 70 G CA -0.286 44.642 45.100 -0.287 0.000 0.792 70 G HN 0.636 nan 8.290 nan 0.000 0.498 71 K N -0.391 119.995 120.400 -0.024 0.000 2.207 71 K HA 0.864 5.177 4.320 -0.011 0.000 0.255 71 K C 0.494 177.051 176.600 -0.072 0.000 0.941 71 K CA -0.010 56.261 56.287 -0.027 0.000 0.825 71 K CB 1.541 34.056 32.500 0.026 0.000 1.119 71 K HN 1.872 nan 8.250 nan 0.000 0.430 72 S N 0.759 116.421 115.700 -0.063 0.000 2.575 72 S HA 0.380 4.843 4.470 -0.011 0.000 0.295 72 S C 1.490 176.079 174.600 -0.018 0.000 1.267 72 S CA 1.761 59.931 58.200 -0.050 0.000 1.074 72 S CB -0.896 62.299 63.200 -0.007 0.000 0.829 72 S HN 2.315 nan 8.310 nan 0.000 0.497 73 G N 4.064 112.856 108.800 -0.013 0.000 2.179 73 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.260 73 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.260 73 G C 0.332 175.258 174.900 0.044 0.000 0.977 73 G CA 0.599 45.712 45.100 0.023 0.000 0.641 73 G HN 0.735 nan 8.290 nan 0.000 0.533 74 Q N -0.340 119.489 119.800 0.048 0.000 2.135 74 Q HA 0.478 4.811 4.340 -0.011 0.000 0.222 74 Q C 1.002 177.159 176.000 0.261 0.000 0.808 74 Q CA 0.235 56.131 55.803 0.155 0.000 1.049 74 Q CB 1.403 30.219 28.738 0.131 0.000 1.168 74 Q HN 1.678 nan 8.270 nan 0.000 0.483 75 G N 0.693 109.537 108.800 0.073 0.000 2.746 75 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.685 75 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.685 75 G C -1.251 173.594 174.900 -0.092 0.000 1.350 75 G CA -0.931 44.184 45.100 0.026 0.000 0.837 75 G HN 0.166 nan 8.290 nan 0.000 0.564 76 Y N -0.020 120.250 120.300 -0.050 0.000 2.360 76 Y HA 0.674 5.208 4.550 -0.027 0.000 0.337 76 Y C 0.703 176.533 175.900 -0.116 0.000 1.039 76 Y CA -0.251 57.779 58.100 -0.117 0.000 1.109 76 Y CB 1.772 40.161 38.460 -0.119 0.000 1.201 76 Y HN 0.784 nan 8.280 nan 0.000 0.458 77 Y N 0.022 120.369 120.300 0.079 0.000 2.570 77 Y HA 0.834 5.390 4.550 0.009 0.000 0.345 77 Y C -1.539 174.385 175.900 0.040 0.000 1.014 77 Y CA -1.653 56.451 58.100 0.006 0.000 1.063 77 Y CB 1.115 39.612 38.460 0.061 0.000 1.272 77 Y HN 0.424 nan 8.280 nan 0.000 0.477 78 V N 1.786 121.823 119.914 0.205 0.000 2.769 78 V HA 0.377 4.490 4.120 -0.011 0.000 0.312 78 V C -0.660 175.553 176.094 0.198 0.000 1.061 78 V CA -0.838 61.545 62.300 0.139 0.000 0.931 78 V CB 1.755 33.597 31.823 0.032 0.000 1.010 78 V HN 0.986 nan 8.190 nan 0.000 0.433 79 E N 5.440 125.759 120.200 0.198 0.000 2.316 79 E HA 0.438 4.781 4.350 -0.011 0.000 0.275 79 E C -0.736 175.926 176.600 0.104 0.000 1.029 79 E CA -0.144 56.363 56.400 0.178 0.000 0.871 79 E CB 0.781 30.612 29.700 0.217 0.000 1.022 79 E HN 0.687 nan 8.360 nan 0.000 0.418 80 M N 2.129 121.772 119.600 0.071 0.000 2.658 80 M HA 0.351 4.825 4.480 -0.011 0.000 0.295 80 M C -0.612 175.711 176.300 0.038 0.000 1.248 80 M CA -1.003 54.311 55.300 0.023 0.000 0.843 80 M CB 2.433 35.015 32.600 -0.030 0.000 1.749 80 M HN 0.545 nan 8.290 nan 0.000 0.464 81 T N -0.835 113.733 114.554 0.024 0.000 2.863 81 T HA 0.812 5.155 4.350 -0.011 0.000 0.285 81 T C -0.895 173.826 174.700 0.034 0.000 1.009 81 T CA -0.756 61.364 62.100 0.033 0.000 0.989 81 T CB 1.562 70.449 68.868 0.031 0.000 1.004 81 T HN 0.419 nan 8.240 nan 0.000 0.455 82 V N 2.161 122.089 119.914 0.023 0.000 2.656 82 V HA 0.866 4.980 4.120 -0.011 0.000 0.307 82 V C 0.885 177.022 176.094 0.071 0.000 1.051 82 V CA 0.472 62.765 62.300 -0.012 0.000 0.893 82 V CB 0.884 32.548 31.823 -0.264 0.000 0.999 82 V HN 1.653 nan 8.190 nan 0.000 0.426 83 G N 4.259 113.133 108.800 0.123 0.000 2.728 83 G HA2 -0.015 3.939 3.960 -0.011 0.000 0.294 83 G HA3 -0.015 3.939 3.960 -0.011 0.000 0.294 83 G C -0.446 174.533 174.900 0.133 0.000 1.342 83 G CA -0.254 44.964 45.100 0.197 0.000 0.866 83 G HN 1.073 nan 8.290 nan 0.000 0.534 84 S N 1.864 117.641 115.700 0.129 0.000 2.736 84 S HA 0.671 5.134 4.470 -0.011 0.000 0.285 84 S C -2.583 172.063 174.600 0.075 0.000 1.163 84 S CA -0.610 57.643 58.200 0.088 0.000 1.025 84 S CB 2.570 65.818 63.200 0.080 0.000 1.030 84 S HN 0.702 nan 8.310 nan 0.000 0.486 85 P HA 0.258 nan 4.420 nan 0.000 0.271 85 P C -2.755 174.580 177.300 0.059 0.000 1.233 85 P CA -1.297 61.832 63.100 0.048 0.000 0.789 85 P CB -0.625 31.096 31.700 0.033 0.000 0.951 86 P HA 0.121 nan 4.420 nan 0.000 0.271 86 P C -0.770 176.561 177.300 0.052 0.000 1.226 86 P CA 0.342 63.474 63.100 0.052 0.000 0.765 86 P CB 0.219 31.940 31.700 0.036 0.000 0.835 87 Q N 1.553 121.393 119.800 0.067 0.000 2.314 87 Q HA 0.304 4.637 4.340 -0.011 0.000 0.259 87 Q C -0.243 175.786 176.000 0.048 0.000 0.951 87 Q CA -0.423 55.417 55.803 0.062 0.000 0.909 87 Q CB 0.928 29.732 28.738 0.110 0.000 1.236 87 Q HN 0.354 nan 8.270 nan 0.000 0.444 88 T N 4.059 118.634 114.554 0.036 0.000 2.794 88 T HA 0.459 4.802 4.350 -0.011 0.000 0.296 88 T C -0.193 174.530 174.700 0.038 0.000 0.949 88 T CA -0.104 62.020 62.100 0.040 0.000 1.101 88 T CB 0.185 69.077 68.868 0.039 0.000 0.905 88 T HN 0.333 nan 8.240 nan 0.000 0.516 89 L N 3.244 124.497 121.223 0.049 0.000 2.434 89 L HA 0.495 4.828 4.340 -0.011 0.000 0.260 89 L C -0.438 176.471 176.870 0.066 0.000 0.983 89 L CA -1.293 53.577 54.840 0.049 0.000 0.820 89 L CB 2.051 44.142 42.059 0.054 0.000 1.361 89 L HN 0.415 nan 8.230 nan 0.000 0.410 90 N N 2.800 121.523 118.700 0.038 0.000 2.434 90 N HA 0.497 5.230 4.740 -0.011 0.000 0.272 90 N C -1.014 174.563 175.510 0.113 0.000 1.040 90 N CA -0.297 52.776 53.050 0.038 0.000 0.956 90 N CB 1.761 40.069 38.487 -0.299 0.000 1.108 90 N HN 0.318 nan 8.380 nan 0.000 0.481 91 I N 2.734 123.397 120.570 0.155 0.000 2.418 91 I HA 0.203 4.366 4.170 -0.011 0.000 0.287 91 I C 0.130 176.239 176.117 -0.013 0.000 1.008 91 I CA -0.939 60.416 61.300 0.092 0.000 1.104 91 I CB 1.387 39.443 38.000 0.093 0.000 1.264 91 I HN 0.291 nan 8.210 nan 0.000 0.438 92 L N 7.811 128.862 121.223 -0.286 0.000 2.601 92 L HA 0.031 4.364 4.340 -0.011 0.000 0.277 92 L C -0.080 176.618 176.870 -0.287 0.000 1.219 92 L CA 0.557 55.096 54.840 -0.501 0.000 0.915 92 L CB 0.470 41.845 42.059 -1.141 0.000 1.160 92 L HN 0.342 nan 8.230 nan 0.000 0.494 93 V N 5.434 125.232 119.914 -0.194 0.000 2.405 93 V HA 0.191 4.304 4.120 -0.011 0.000 0.264 93 V C -0.154 175.824 176.094 -0.194 0.000 1.048 93 V CA -0.187 61.997 62.300 -0.194 0.000 0.966 93 V CB 0.757 32.481 31.823 -0.165 0.000 1.015 93 V HN 0.758 nan 8.190 nan 0.000 0.477 94 D N 3.407 123.685 120.400 -0.203 0.000 2.440 94 D HA 0.218 4.851 4.640 -0.011 0.000 0.252 94 D C 1.098 177.333 176.300 -0.108 0.000 1.180 94 D CA -0.235 53.674 54.000 -0.151 0.000 0.894 94 D CB 1.778 42.480 40.800 -0.162 0.000 1.111 94 D HN 0.580 nan 8.370 nan 0.000 0.544 95 T N -0.216 114.292 114.554 -0.077 0.000 3.160 95 T HA 0.140 4.484 4.350 -0.011 0.000 0.257 95 T C 1.458 176.269 174.700 0.185 0.000 1.147 95 T CA 0.323 62.445 62.100 0.036 0.000 1.064 95 T CB 0.190 69.004 68.868 -0.091 0.000 0.949 95 T HN 0.285 nan 8.240 nan 0.000 0.526 96 G N 0.786 109.648 108.800 0.104 0.000 3.233 96 G HA2 0.453 4.407 3.960 -0.011 0.000 0.234 96 G HA3 0.453 4.407 3.960 -0.011 0.000 0.234 96 G C 0.275 175.246 174.900 0.120 0.000 1.137 96 G CA 0.109 45.307 45.100 0.165 0.000 0.763 96 G HN 0.769 nan 8.290 nan 0.000 0.549 97 S N -2.018 113.695 115.700 0.023 0.000 2.688 97 S HA 0.650 5.113 4.470 -0.011 0.000 0.275 97 S C -0.085 174.495 174.600 -0.034 0.000 1.175 97 S CA -0.265 57.926 58.200 -0.016 0.000 0.818 97 S CB 1.760 64.968 63.200 0.013 0.000 1.157 97 S HN -0.057 nan 8.310 nan 0.000 0.482 98 S N 0.026 115.722 115.700 -0.006 0.000 2.847 98 S HA 0.374 4.837 4.470 -0.011 0.000 0.254 98 S C -0.582 174.068 174.600 0.083 0.000 1.039 98 S CA -0.445 57.763 58.200 0.013 0.000 1.113 98 S CB -0.337 62.858 63.200 -0.009 0.000 1.092 98 S HN 0.683 nan 8.310 nan 0.000 0.620 99 N N 1.378 120.142 118.700 0.107 0.000 2.421 99 N HA 0.413 5.147 4.740 -0.011 0.000 0.285 99 N C -1.234 174.356 175.510 0.133 0.000 1.027 99 N CA -0.463 52.675 53.050 0.146 0.000 0.918 99 N CB 0.674 39.286 38.487 0.208 0.000 1.152 99 N HN 0.104 nan 8.380 nan 0.000 0.485 100 F N 3.032 122.977 119.950 -0.008 0.000 2.468 100 F HA 0.491 5.010 4.527 -0.014 0.000 0.356 100 F C -0.303 175.439 175.800 -0.096 0.000 1.167 100 F CA -1.460 56.499 58.000 -0.068 0.000 1.135 100 F CB -0.578 38.405 39.000 -0.029 0.000 1.197 100 F HN 0.430 nan 8.300 nan 0.000 0.569 101 A N 6.373 128.988 122.820 -0.341 0.000 2.335 101 A HA 0.747 5.061 4.320 -0.011 0.000 0.304 101 A C -1.608 175.738 177.584 -0.397 0.000 1.118 101 A CA -0.579 51.150 52.037 -0.514 0.000 0.757 101 A CB 1.033 19.450 19.000 -0.971 0.000 1.188 101 A HN 0.450 nan 8.150 nan 0.000 0.460 102 V N 1.737 121.458 119.914 -0.321 0.000 2.588 102 V HA 0.652 4.765 4.120 -0.011 0.000 0.304 102 V C 0.996 177.163 176.094 0.123 0.000 1.042 102 V CA -0.448 61.784 62.300 -0.113 0.000 0.877 102 V CB 1.720 33.356 31.823 -0.311 0.000 0.996 102 V HN 1.224 nan 8.190 nan 0.000 0.425 103 G N 2.592 111.569 108.800 0.295 0.000 2.224 103 G HA2 0.389 4.342 3.960 -0.011 0.000 0.239 103 G HA3 0.389 4.342 3.960 -0.011 0.000 0.239 103 G C 0.449 175.462 174.900 0.188 0.000 1.240 103 G CA 0.578 45.816 45.100 0.231 0.000 0.896 103 G HN 1.434 nan 8.290 nan 0.000 0.496 104 A N 1.350 124.243 122.820 0.121 0.000 2.569 104 A HA 0.784 5.097 4.320 -0.011 0.000 0.284 104 A C 0.534 178.052 177.584 -0.110 0.000 0.948 104 A CA 0.785 52.899 52.037 0.128 0.000 1.007 104 A CB 0.070 19.134 19.000 0.107 0.000 1.232 104 A HN 2.056 nan 8.150 nan 0.000 0.530 105 A N -0.117 122.431 122.820 -0.452 0.000 2.612 105 A HA 0.773 5.086 4.320 -0.011 0.000 0.293 105 A C -3.351 173.624 177.584 -1.015 0.000 1.075 105 A CA -1.327 50.248 52.037 -0.770 0.000 0.680 105 A CB 0.480 19.302 19.000 -0.297 0.000 1.279 105 A HN 0.008 nan 8.150 nan 0.000 0.411 106 P HA 0.255 nan 4.420 nan 0.000 0.265 106 P C -0.784 176.387 177.300 -0.215 0.000 1.187 106 P CA 0.689 63.507 63.100 -0.470 0.000 0.766 106 P CB 0.186 31.751 31.700 -0.224 0.000 0.820 107 H N 2.901 121.817 119.070 -0.257 0.000 3.046 107 H HA 0.210 4.759 4.556 -0.011 0.000 0.363 107 H C -2.235 172.947 175.328 -0.243 0.000 1.203 107 H CA -1.806 54.103 56.048 -0.232 0.000 1.169 107 H CB 2.035 31.654 29.762 -0.239 0.000 1.851 107 H HN 0.118 nan 8.280 nan 0.000 0.546 108 P HA -0.088 nan 4.420 nan 0.000 0.218 108 P C 0.809 178.066 177.300 -0.072 0.000 1.148 108 P CA 1.134 64.003 63.100 -0.386 0.000 0.822 108 P CB 0.078 31.402 31.700 -0.627 0.000 0.784 109 F N -1.932 118.070 119.950 0.087 0.000 2.727 109 F HA 0.223 4.745 4.527 -0.008 0.000 0.302 109 F C 1.046 176.655 175.800 -0.318 0.000 1.097 109 F CA -0.716 57.238 58.000 -0.076 0.000 1.330 109 F CB -0.799 38.232 39.000 0.051 0.000 1.084 109 F HN -0.173 nan 8.300 nan 0.000 0.578 110 L N -0.278 120.851 121.223 -0.156 0.000 2.282 110 L HA 0.284 4.617 4.340 -0.011 0.000 0.288 110 L C 0.684 177.384 176.870 -0.284 0.000 1.033 110 L CA -0.284 54.389 54.840 -0.279 0.000 0.807 110 L CB 1.315 43.203 42.059 -0.284 0.000 1.209 110 L HN 0.080 nan 8.230 nan 0.000 0.423 111 H N 2.129 121.193 119.070 -0.010 0.000 2.622 111 H HA 0.189 4.737 4.556 -0.012 0.000 0.269 111 H C -0.116 175.210 175.328 -0.004 0.000 0.977 111 H CA -0.221 55.830 56.048 0.004 0.000 1.179 111 H CB 0.507 30.258 29.762 -0.018 0.000 1.458 111 H HN 0.483 nan 8.280 nan 0.000 0.531 112 R N -0.431 120.112 120.500 0.071 0.000 2.692 112 R HA 0.377 4.710 4.340 -0.011 0.000 0.269 112 R C -1.916 174.411 176.300 0.045 0.000 1.030 112 R CA -1.096 54.996 56.100 -0.015 0.000 0.882 112 R CB 1.512 31.785 30.300 -0.044 0.000 1.250 112 R HN 0.080 nan 8.270 nan 0.000 0.465 113 Y N -1.689 118.598 120.300 -0.022 0.000 2.670 113 Y HA 0.501 5.043 4.550 -0.012 0.000 0.334 113 Y C -1.695 174.246 175.900 0.069 0.000 1.185 113 Y CA -1.704 56.390 58.100 -0.009 0.000 1.053 113 Y CB 0.688 39.116 38.460 -0.052 0.000 1.298 113 Y HN 0.599 nan 8.280 nan 0.000 0.459 114 Y N 2.843 123.230 120.300 0.145 0.000 2.436 114 Y HA 0.365 4.909 4.550 -0.011 0.000 0.336 114 Y C -0.625 175.332 175.900 0.094 0.000 1.049 114 Y CA -0.852 57.279 58.100 0.052 0.000 1.294 114 Y CB 0.874 39.350 38.460 0.026 0.000 1.179 114 Y HN 0.668 nan 8.280 nan 0.000 0.520 115 Q N 7.365 127.040 119.800 -0.208 0.000 2.462 115 Q HA 0.285 4.618 4.340 -0.011 0.000 0.247 115 Q C 0.860 176.541 176.000 -0.531 0.000 1.044 115 Q CA -0.486 55.139 55.803 -0.297 0.000 0.803 115 Q CB 1.166 29.799 28.738 -0.176 0.000 1.190 115 Q HN 0.824 nan 8.270 nan 0.000 0.507 116 R N 1.275 121.261 120.500 -0.857 0.000 2.091 116 R HA -0.217 4.117 4.340 -0.011 0.000 0.238 116 R C 2.213 178.217 176.300 -0.493 0.000 1.136 116 R CA 1.728 57.258 56.100 -0.949 0.000 0.959 116 R CB 0.026 29.527 30.300 -1.330 0.000 0.856 116 R HN 0.610 nan 8.270 nan 0.000 0.437 117 Q N 1.185 120.782 119.800 -0.338 0.000 2.291 117 Q HA -0.160 4.173 4.340 -0.011 0.000 0.206 117 Q C 1.577 177.523 176.000 -0.089 0.000 0.976 117 Q CA 1.503 57.208 55.803 -0.164 0.000 0.875 117 Q CB -0.171 28.499 28.738 -0.114 0.000 0.927 117 Q HN 0.453 nan 8.270 nan 0.000 0.450 118 L N 0.980 122.145 121.223 -0.098 0.000 2.591 118 L HA 0.181 4.514 4.340 -0.011 0.000 0.228 118 L C 1.016 177.893 176.870 0.013 0.000 1.133 118 L CA -0.043 54.775 54.840 -0.037 0.000 0.880 118 L CB 0.195 42.230 42.059 -0.041 0.000 1.033 118 L HN 0.022 nan 8.230 nan 0.000 0.450 119 S N -0.486 115.232 115.700 0.030 0.000 2.429 119 S HA 0.175 4.638 4.470 -0.011 0.000 0.302 119 S C 1.196 175.877 174.600 0.135 0.000 1.115 119 S CA -0.499 57.772 58.200 0.118 0.000 1.095 119 S CB 1.316 64.652 63.200 0.227 0.000 0.987 119 S HN 0.302 nan 8.310 nan 0.000 0.474 120 S N 2.944 118.709 115.700 0.109 0.000 2.515 120 S HA -0.065 4.398 4.470 -0.011 0.000 0.231 120 S C 1.317 175.985 174.600 0.114 0.000 0.987 120 S CA 0.998 59.255 58.200 0.097 0.000 0.936 120 S CB -0.568 62.673 63.200 0.067 0.000 0.766 120 S HN 0.844 nan 8.310 nan 0.000 0.528 121 T N -2.563 112.077 114.554 0.143 0.000 3.054 121 T HA 0.253 4.596 4.350 -0.011 0.000 0.255 121 T C 0.158 174.955 174.700 0.160 0.000 1.035 121 T CA -0.644 61.532 62.100 0.125 0.000 0.941 121 T CB -0.666 68.265 68.868 0.105 0.000 1.026 121 T HN 0.415 nan 8.240 nan 0.000 0.533 122 Y N 3.263 123.625 120.300 0.103 0.000 2.511 122 Y HA 0.404 4.947 4.550 -0.012 0.000 0.332 122 Y C 0.082 176.034 175.900 0.087 0.000 1.177 122 Y CA -0.773 57.401 58.100 0.123 0.000 1.422 122 Y CB 0.413 38.943 38.460 0.117 0.000 1.271 122 Y HN 0.048 nan 8.280 nan 0.000 0.550 123 R N 4.821 124.866 120.500 -0.759 0.000 2.513 123 R HA 0.179 4.512 4.340 -0.011 0.000 0.301 123 R C -1.438 174.341 176.300 -0.869 0.000 0.968 123 R CA -1.076 54.640 56.100 -0.640 0.000 0.872 123 R CB 1.228 31.379 30.300 -0.248 0.000 1.177 123 R HN 0.655 nan 8.270 nan 0.000 0.444 124 D N 2.734 122.770 120.400 -0.607 0.000 2.351 124 D HA 0.064 4.697 4.640 -0.011 0.000 0.251 124 D C 0.636 176.879 176.300 -0.095 0.000 1.137 124 D CA 0.002 53.863 54.000 -0.231 0.000 0.879 124 D CB 1.216 42.033 40.800 0.029 0.000 1.181 124 D HN 0.474 nan 8.370 nan 0.000 0.448 125 L N 3.248 124.461 121.223 -0.017 0.000 2.592 125 L HA 0.204 4.537 4.340 -0.011 0.000 0.227 125 L C 0.844 177.732 176.870 0.030 0.000 1.127 125 L CA -0.088 54.757 54.840 0.008 0.000 0.884 125 L CB -0.034 42.045 42.059 0.034 0.000 1.065 125 L HN 0.482 nan 8.230 nan 0.000 0.457 126 R N 0.966 121.493 120.500 0.045 0.000 3.336 126 R HA -0.181 4.152 4.340 -0.011 0.000 0.260 126 R C -0.150 176.176 176.300 0.045 0.000 1.032 126 R CA 0.663 56.790 56.100 0.046 0.000 0.693 126 R CB -1.372 28.946 30.300 0.030 0.000 1.134 126 R HN 0.221 nan 8.270 nan 0.000 0.433 127 K N -0.194 120.241 120.400 0.058 0.000 2.550 127 K HA 0.425 4.738 4.320 -0.011 0.000 0.252 127 K C -0.155 176.486 176.600 0.068 0.000 0.943 127 K CA -0.096 56.224 56.287 0.054 0.000 0.806 127 K CB 1.760 34.291 32.500 0.052 0.000 1.289 127 K HN 0.158 nan 8.250 nan 0.000 0.435 128 G N 1.153 109.986 108.800 0.055 0.000 2.528 128 G HA2 0.565 4.518 3.960 -0.011 0.000 0.289 128 G HA3 0.565 4.518 3.960 -0.011 0.000 0.289 128 G C -1.256 173.680 174.900 0.061 0.000 1.192 128 G CA -0.510 44.627 45.100 0.062 0.000 0.921 128 G HN 0.365 nan 8.290 nan 0.000 0.512 129 V N 0.180 120.131 119.914 0.063 0.000 2.777 129 V HA 0.634 4.747 4.120 -0.011 0.000 0.306 129 V C -2.082 173.987 176.094 -0.042 0.000 1.112 129 V CA -0.903 61.403 62.300 0.009 0.000 0.917 129 V CB 1.833 33.672 31.823 0.027 0.000 1.018 129 V HN 0.780 nan 8.190 nan 0.000 0.426 130 Y N 5.705 125.852 120.300 -0.255 0.000 2.326 130 Y HA 0.723 5.266 4.550 -0.011 0.000 0.329 130 Y C -0.885 174.763 175.900 -0.420 0.000 0.973 130 Y CA -0.856 57.062 58.100 -0.303 0.000 1.162 130 Y CB 2.098 40.458 38.460 -0.167 0.000 1.147 130 Y HN 0.389 nan 8.280 nan 0.000 0.456 131 V N 9.042 128.312 119.914 -1.075 0.000 2.315 131 V HA 0.343 4.457 4.120 -0.011 0.000 0.265 131 V C -2.440 173.185 176.094 -0.783 0.000 1.019 131 V CA -1.666 60.031 62.300 -1.005 0.000 0.824 131 V CB 0.599 31.513 31.823 -1.516 0.000 1.072 131 V HN 0.626 nan 8.190 nan 0.000 0.448 132 P HA 0.366 nan 4.420 nan 0.000 0.276 132 P C -1.178 176.055 177.300 -0.111 0.000 1.230 132 P CA 0.106 62.945 63.100 -0.436 0.000 0.776 132 P CB 0.782 32.240 31.700 -0.404 0.000 0.888 133 Y N -1.599 118.622 120.300 -0.130 0.000 2.677 133 Y HA 0.516 5.060 4.550 -0.011 0.000 0.334 133 Y C 1.560 177.461 175.900 0.001 0.000 1.154 133 Y CA -0.745 57.333 58.100 -0.037 0.000 1.070 133 Y CB -0.260 38.216 38.460 0.027 0.000 1.294 133 Y HN 0.338 nan 8.280 nan 0.000 0.475 134 T N -3.172 111.465 114.554 0.138 0.000 2.607 134 T HA -0.238 4.105 4.350 -0.011 0.000 0.267 134 T C 1.716 176.370 174.700 -0.077 0.000 1.049 134 T CA 2.620 64.740 62.100 0.033 0.000 1.162 134 T CB -1.228 67.695 68.868 0.091 0.000 0.863 134 T HN 0.909 nan 8.240 nan 0.000 0.424 135 Q N 1.423 121.202 119.800 -0.034 0.000 2.435 135 Q HA 0.530 4.864 4.340 -0.011 0.000 0.207 135 Q C 1.383 177.222 176.000 -0.269 0.000 0.956 135 Q CA 1.054 56.827 55.803 -0.051 0.000 0.917 135 Q CB -0.443 28.395 28.738 0.168 0.000 0.997 135 Q HN 1.086 nan 8.270 nan 0.000 0.497 136 G N -1.009 107.293 108.800 -0.831 0.000 2.435 136 G HA2 0.478 4.431 3.960 -0.011 0.000 0.228 136 G HA3 0.478 4.431 3.960 -0.011 0.000 0.228 136 G C -1.324 172.983 174.900 -0.987 0.000 1.198 136 G CA 0.028 44.714 45.100 -0.690 0.000 0.948 136 G HN 0.915 nan 8.290 nan 0.000 0.487 137 K N -1.163 118.988 120.400 -0.414 0.000 2.660 137 K HA 0.551 4.864 4.320 -0.011 0.000 0.285 137 K C -1.622 175.050 176.600 0.120 0.000 0.997 137 K CA -1.014 55.195 56.287 -0.130 0.000 0.861 137 K CB 1.525 33.875 32.500 -0.250 0.000 1.469 137 K HN 1.247 nan 8.250 nan 0.000 0.395 138 W N 1.291 122.507 121.300 -0.141 0.000 3.031 138 W HA 0.736 5.392 4.660 -0.007 0.000 0.337 138 W C -1.582 174.829 176.519 -0.180 0.000 1.187 138 W CA -0.584 56.572 57.345 -0.316 0.000 1.166 138 W CB 1.428 30.376 29.460 -0.855 0.000 1.437 138 W HN 0.929 nan 8.180 nan 0.000 0.551 139 E N 1.150 121.444 120.200 0.157 0.000 2.343 139 E HA 0.613 4.957 4.350 -0.011 0.000 0.278 139 E C -0.980 175.764 176.600 0.239 0.000 0.910 139 E CA -0.465 56.010 56.400 0.126 0.000 0.757 139 E CB 2.283 32.110 29.700 0.211 0.000 1.218 139 E HN 0.833 nan 8.360 nan 0.000 0.435 140 G N 2.328 111.260 108.800 0.221 0.000 2.731 140 G HA2 0.443 4.396 3.960 -0.011 0.000 0.309 140 G HA3 0.443 4.396 3.960 -0.011 0.000 0.309 140 G C -1.406 173.595 174.900 0.169 0.000 1.273 140 G CA -0.663 44.573 45.100 0.226 0.000 0.798 140 G HN 0.476 nan 8.290 nan 0.000 0.509 141 E N -0.292 120.009 120.200 0.168 0.000 2.272 141 E HA 0.473 4.816 4.350 -0.011 0.000 0.269 141 E C -0.789 175.921 176.600 0.184 0.000 0.877 141 E CA -0.589 55.901 56.400 0.150 0.000 0.755 141 E CB 2.829 32.604 29.700 0.125 0.000 1.192 141 E HN 0.258 nan 8.360 nan 0.000 0.422 142 L N 1.985 123.307 121.223 0.165 0.000 2.350 142 L HA 0.717 5.051 4.340 -0.011 0.000 0.275 142 L C 0.591 177.565 176.870 0.174 0.000 1.099 142 L CA -0.160 54.781 54.840 0.168 0.000 0.808 142 L CB 1.088 43.225 42.059 0.130 0.000 1.149 142 L HN 0.722 nan 8.230 nan 0.000 0.442 143 G N 0.526 109.436 108.800 0.185 0.000 2.550 143 G HA2 0.561 4.514 3.960 -0.011 0.000 0.293 143 G HA3 0.561 4.514 3.960 -0.011 0.000 0.293 143 G C -1.202 173.766 174.900 0.113 0.000 1.402 143 G CA -0.194 44.971 45.100 0.109 0.000 0.784 143 G HN 0.559 nan 8.290 nan 0.000 0.482 144 T N -2.003 112.560 114.554 0.014 0.000 2.930 144 T HA 0.797 5.140 4.350 -0.011 0.000 0.290 144 T C -1.352 173.418 174.700 0.115 0.000 1.052 144 T CA -0.617 61.532 62.100 0.081 0.000 1.017 144 T CB 2.849 71.738 68.868 0.035 0.000 1.137 144 T HN 0.670 nan 8.240 nan 0.000 0.511 145 D N -0.353 120.145 120.400 0.164 0.000 2.710 145 D HA 0.291 4.924 4.640 -0.011 0.000 0.276 145 D C -1.027 175.360 176.300 0.146 0.000 1.267 145 D CA -0.645 53.468 54.000 0.188 0.000 0.772 145 D CB 1.619 42.608 40.800 0.315 0.000 1.299 145 D HN 0.695 nan 8.370 nan 0.000 0.421 146 L N 0.885 122.184 121.223 0.126 0.000 2.380 146 L HA 0.510 4.843 4.340 -0.011 0.000 0.273 146 L C -0.127 176.803 176.870 0.101 0.000 1.138 146 L CA -0.477 54.420 54.840 0.095 0.000 0.832 146 L CB 0.972 43.077 42.059 0.076 0.000 1.124 146 L HN 0.081 nan 8.230 nan 0.000 0.454 147 V N 2.085 122.059 119.914 0.099 0.000 2.760 147 V HA 0.525 4.638 4.120 -0.011 0.000 0.309 147 V C -0.366 175.777 176.094 0.082 0.000 1.077 147 V CA -0.431 61.926 62.300 0.096 0.000 0.910 147 V CB 2.121 34.021 31.823 0.129 0.000 1.008 147 V HN 0.859 nan 8.190 nan 0.000 0.424 148 S N 3.981 119.705 115.700 0.041 0.000 2.632 148 S HA 0.758 5.222 4.470 -0.011 0.000 0.289 148 S C -0.817 173.785 174.600 0.004 0.000 1.115 148 S CA -0.631 57.590 58.200 0.034 0.000 0.889 148 S CB 2.102 65.314 63.200 0.020 0.000 1.116 148 S HN 0.557 nan 8.310 nan 0.000 0.486 149 I N 2.460 123.039 120.570 0.014 0.000 2.437 149 I HA 0.290 4.453 4.170 -0.011 0.000 0.279 149 I C -2.063 174.054 176.117 -0.000 0.000 1.028 149 I CA -2.215 59.090 61.300 0.008 0.000 1.142 149 I CB 1.891 39.903 38.000 0.020 0.000 1.266 149 I HN 0.383 nan 8.210 nan 0.000 0.461 150 P HA -0.164 nan 4.420 nan 0.000 0.216 150 P C 0.522 177.639 177.300 -0.306 0.000 1.153 150 P CA 1.522 64.513 63.100 -0.181 0.000 0.858 150 P CB 0.077 31.639 31.700 -0.230 0.000 0.789 151 H N -0.963 118.133 119.070 0.044 0.000 2.540 151 H HA 0.512 5.076 4.556 0.013 0.000 0.264 151 H C 0.946 176.311 175.328 0.061 0.000 1.427 151 H CA 0.038 56.117 56.048 0.051 0.000 1.103 151 H CB -0.109 29.683 29.762 0.050 0.000 1.572 151 H HN 0.127 nan 8.280 nan 0.000 0.511 152 G N 1.058 109.922 108.800 0.107 0.000 3.085 152 G HA2 0.278 4.231 3.960 -0.011 0.000 0.264 152 G HA3 0.278 4.231 3.960 -0.011 0.000 0.264 152 G C -2.652 172.309 174.900 0.101 0.000 1.206 152 G CA -1.107 44.063 45.100 0.115 0.000 0.809 152 G HN -0.035 nan 8.290 nan 0.000 0.592 153 P HA 0.117 nan 4.420 nan 0.000 0.268 153 P C -0.681 176.646 177.300 0.045 0.000 1.205 153 P CA -0.140 63.009 63.100 0.082 0.000 0.771 153 P CB 0.773 32.516 31.700 0.070 0.000 0.858 154 N N 2.498 121.218 118.700 0.033 0.000 3.178 154 N HA 0.202 4.935 4.740 -0.011 0.000 0.300 154 N C -0.543 174.974 175.510 0.011 0.000 1.242 154 N CA -0.241 52.817 53.050 0.014 0.000 1.192 154 N CB -0.900 37.593 38.487 0.008 0.000 1.463 154 N HN 0.209 nan 8.380 nan 0.000 0.539 155 V N -1.907 118.013 119.914 0.009 0.000 3.159 155 V HA 0.728 4.841 4.120 -0.011 0.000 0.308 155 V C -0.178 175.916 176.094 0.000 0.000 1.190 155 V CA -0.849 61.450 62.300 -0.001 0.000 1.037 155 V CB 1.773 33.586 31.823 -0.016 0.000 1.060 155 V HN 0.104 nan 8.190 nan 0.000 0.437 156 T N 1.893 116.444 114.554 -0.005 0.000 2.861 156 T HA 0.780 5.123 4.350 -0.011 0.000 0.287 156 T C -0.534 174.156 174.700 -0.017 0.000 1.003 156 T CA -0.336 61.767 62.100 0.004 0.000 0.977 156 T CB 1.514 70.390 68.868 0.014 0.000 0.996 156 T HN 1.598 nan 8.240 nan 0.000 0.448 157 V N 1.091 120.997 119.914 -0.014 0.000 2.962 157 V HA 0.739 4.852 4.120 -0.011 0.000 0.313 157 V C -0.420 175.671 176.094 -0.006 0.000 1.099 157 V CA -1.538 60.728 62.300 -0.057 0.000 0.971 157 V CB 1.943 33.658 31.823 -0.180 0.000 1.028 157 V HN 0.846 nan 8.190 nan 0.000 0.430 158 R N 2.269 122.759 120.500 -0.017 0.000 2.216 158 R HA 0.768 5.101 4.340 -0.011 0.000 0.332 158 R C -0.233 176.082 176.300 0.025 0.000 1.056 158 R CA 0.405 56.519 56.100 0.022 0.000 0.901 158 R CB 0.728 31.035 30.300 0.012 0.000 1.039 158 R HN 1.251 nan 8.270 nan 0.000 0.456 159 A N 4.222 127.102 122.820 0.099 0.000 2.413 159 A HA 0.429 4.742 4.320 -0.011 0.000 0.307 159 A C -0.966 176.738 177.584 0.202 0.000 1.087 159 A CA -1.077 51.047 52.037 0.145 0.000 0.750 159 A CB 1.230 20.393 19.000 0.271 0.000 1.296 159 A HN 0.782 nan 8.150 nan 0.000 0.423 160 N N 0.330 119.150 118.700 0.200 0.000 2.492 160 N HA 0.335 5.068 4.740 -0.011 0.000 0.260 160 N C -0.868 174.831 175.510 0.315 0.000 1.215 160 N CA 0.724 53.902 53.050 0.213 0.000 0.923 160 N CB 0.537 39.130 38.487 0.176 0.000 1.092 160 N HN 0.521 nan 8.380 nan 0.000 0.448 161 I N 0.777 121.490 120.570 0.238 0.000 2.534 161 I HA 0.285 4.448 4.170 -0.011 0.000 0.288 161 I C -0.410 175.780 176.117 0.122 0.000 1.077 161 I CA -0.952 60.427 61.300 0.131 0.000 1.051 161 I CB 1.944 39.993 38.000 0.082 0.000 1.234 161 I HN 0.382 nan 8.210 nan 0.000 0.425 162 A N 5.234 128.078 122.820 0.039 0.000 2.316 162 A HA 0.742 5.055 4.320 -0.011 0.000 0.311 162 A C 0.295 177.917 177.584 0.065 0.000 1.339 162 A CA -0.408 51.699 52.037 0.116 0.000 0.960 162 A CB 0.318 19.424 19.000 0.178 0.000 1.152 162 A HN 0.784 nan 8.150 nan 0.000 0.547 163 A N 4.119 127.037 122.820 0.163 0.000 2.376 163 A HA 0.519 4.832 4.320 -0.011 0.000 0.298 163 A C 0.134 177.806 177.584 0.146 0.000 1.271 163 A CA -0.289 51.849 52.037 0.169 0.000 0.926 163 A CB -0.509 18.592 19.000 0.169 0.000 1.141 163 A HN 0.767 nan 8.150 nan 0.000 0.539 164 I N 3.584 124.231 120.570 0.129 0.000 2.505 164 I HA 0.047 4.210 4.170 -0.011 0.000 0.287 164 I C 1.560 177.760 176.117 0.139 0.000 1.104 164 I CA 0.243 61.639 61.300 0.160 0.000 1.387 164 I CB 0.915 38.998 38.000 0.139 0.000 1.404 164 I HN 0.832 nan 8.210 nan 0.000 0.528 165 T N 0.561 115.189 114.554 0.122 0.000 3.023 165 T HA 0.235 4.578 4.350 -0.011 0.000 0.249 165 T C 0.567 175.318 174.700 0.084 0.000 1.050 165 T CA 0.472 62.611 62.100 0.065 0.000 1.088 165 T CB 0.160 69.054 68.868 0.044 0.000 0.946 165 T HN 0.644 nan 8.240 nan 0.000 0.480 166 E N 0.691 120.968 120.200 0.127 0.000 2.331 166 E HA 0.702 5.045 4.350 -0.011 0.000 0.275 166 E C -0.586 176.111 176.600 0.162 0.000 0.895 166 E CA -0.652 55.830 56.400 0.137 0.000 0.753 166 E CB 1.818 31.577 29.700 0.097 0.000 1.216 166 E HN 0.690 nan 8.360 nan 0.000 0.434 167 S N -0.040 115.773 115.700 0.187 0.000 2.565 167 S HA 0.715 5.179 4.470 -0.011 0.000 0.269 167 S C -1.563 173.152 174.600 0.191 0.000 1.153 167 S CA -0.730 57.567 58.200 0.161 0.000 0.835 167 S CB 2.127 65.380 63.200 0.088 0.000 1.122 167 S HN 0.634 nan 8.310 nan 0.000 0.462 168 D N 0.288 120.786 120.400 0.163 0.000 2.788 168 D HA 0.424 5.057 4.640 -0.011 0.000 0.247 168 D C -0.722 175.680 176.300 0.170 0.000 1.236 168 D CA -0.381 53.705 54.000 0.143 0.000 0.898 168 D CB 1.043 41.881 40.800 0.064 0.000 1.401 168 D HN 0.720 nan 8.370 nan 0.000 0.549 169 K N 2.152 122.681 120.400 0.215 0.000 3.016 169 K HA -0.258 4.055 4.320 -0.011 0.000 0.262 169 K C 0.236 177.016 176.600 0.299 0.000 1.043 169 K CA 0.548 56.975 56.287 0.234 0.000 0.761 169 K CB -1.197 31.390 32.500 0.145 0.000 1.230 169 K HN 0.462 nan 8.250 nan 0.000 0.485 170 F N 0.032 120.047 119.950 0.108 0.000 2.298 170 F HA 0.241 4.764 4.527 -0.007 0.000 0.282 170 F C 0.723 176.482 175.800 -0.069 0.000 1.045 170 F CA 0.165 58.179 58.000 0.024 0.000 1.280 170 F CB 0.322 39.214 39.000 -0.181 0.000 1.114 170 F HN -0.056 nan 8.300 nan 0.000 0.546 171 F N 1.696 121.706 119.950 0.100 0.000 2.410 171 F HA 0.323 4.841 4.527 -0.014 0.000 0.334 171 F C 0.084 175.853 175.800 -0.052 0.000 1.134 171 F CA -0.361 57.529 58.000 -0.185 0.000 1.227 171 F CB 0.390 39.240 39.000 -0.251 0.000 1.194 171 F HN -0.292 nan 8.300 nan 0.000 0.571 172 I N 1.707 122.161 120.570 -0.194 0.000 2.433 172 I HA 0.161 4.324 4.170 -0.011 0.000 0.292 172 I C -0.373 175.429 176.117 -0.526 0.000 1.001 172 I CA -1.028 60.103 61.300 -0.283 0.000 1.119 172 I CB 1.653 39.480 38.000 -0.288 0.000 1.289 172 I HN 0.488 nan 8.210 nan 0.000 0.438 173 N N 4.401 122.527 118.700 -0.956 0.000 2.429 173 N HA 0.168 4.901 4.740 -0.011 0.000 0.271 173 N C 0.840 176.069 175.510 -0.469 0.000 1.272 173 N CA 1.458 53.857 53.050 -1.086 0.000 0.921 173 N CB 0.446 38.184 38.487 -1.249 0.000 1.128 173 N HN 0.868 nan 8.380 nan 0.000 0.481 174 G N 1.946 110.563 108.800 -0.305 0.000 2.157 174 G HA2 -0.328 3.625 3.960 -0.011 0.000 0.248 174 G HA3 -0.328 3.625 3.960 -0.011 0.000 0.248 174 G C 1.038 175.839 174.900 -0.166 0.000 0.979 174 G CA 0.742 45.743 45.100 -0.164 0.000 0.650 174 G HN 0.881 nan 8.290 nan 0.000 0.529 175 S N 0.068 115.595 115.700 -0.287 0.000 2.423 175 S HA -0.013 4.450 4.470 -0.011 0.000 0.231 175 S C 1.363 175.838 174.600 -0.209 0.000 1.014 175 S CA 1.391 59.422 58.200 -0.280 0.000 0.965 175 S CB -0.195 62.597 63.200 -0.681 0.000 0.785 175 S HN 1.628 nan 8.310 nan 0.000 0.495 176 N N 0.682 119.209 118.700 -0.288 0.000 2.829 176 N HA -0.113 4.620 4.740 -0.011 0.000 0.250 176 N C -0.546 174.686 175.510 -0.464 0.000 1.090 176 N CA 1.358 54.243 53.050 -0.275 0.000 0.781 176 N CB -1.822 36.577 38.487 -0.147 0.000 1.124 176 N HN 0.888 nan 8.380 nan 0.000 0.559 177 W N -1.156 119.939 121.300 -0.342 0.000 2.864 177 W HA 0.689 5.334 4.660 -0.025 0.000 0.343 177 W C 0.144 176.594 176.519 -0.116 0.000 1.109 177 W CA -0.694 56.460 57.345 -0.319 0.000 1.192 177 W CB 0.597 29.918 29.460 -0.231 0.000 1.426 177 W HN -0.095 nan 8.180 nan 0.000 0.529 178 E N 1.160 121.523 120.200 0.271 0.000 2.562 178 E HA 0.371 4.715 4.350 -0.011 0.000 0.214 178 E C 0.574 177.404 176.600 0.384 0.000 0.979 178 E CA 0.118 56.613 56.400 0.159 0.000 1.002 178 E CB 1.415 31.134 29.700 0.032 0.000 1.048 178 E HN 0.665 nan 8.360 nan 0.000 0.488 179 G N -0.150 108.962 108.800 0.519 0.000 2.488 179 G HA2 0.570 4.523 3.960 -0.011 0.000 0.301 179 G HA3 0.570 4.523 3.960 -0.011 0.000 0.301 179 G C -1.651 173.314 174.900 0.108 0.000 1.339 179 G CA -0.813 44.491 45.100 0.340 0.000 0.803 179 G HN 0.002 nan 8.290 nan 0.000 0.482 180 I N 0.094 120.651 120.570 -0.023 0.000 2.582 180 I HA 0.370 4.533 4.170 -0.011 0.000 0.292 180 I C -1.199 174.923 176.117 0.009 0.000 1.066 180 I CA -0.790 60.424 61.300 -0.143 0.000 1.053 180 I CB 2.391 40.266 38.000 -0.209 0.000 1.241 180 I HN 0.351 nan 8.210 nan 0.000 0.421 181 L N 6.046 127.243 121.223 -0.044 0.000 2.314 181 L HA 0.545 4.879 4.340 -0.011 0.000 0.275 181 L C 0.403 177.215 176.870 -0.098 0.000 1.068 181 L CA -0.027 54.785 54.840 -0.048 0.000 0.894 181 L CB 0.635 42.547 42.059 -0.245 0.000 1.275 181 L HN 0.638 nan 8.230 nan 0.000 0.432 182 G N 4.927 113.715 108.800 -0.021 0.000 2.367 182 G HA2 0.304 4.257 3.960 -0.011 0.000 0.280 182 G HA3 0.304 4.257 3.960 -0.011 0.000 0.280 182 G C 0.526 175.402 174.900 -0.040 0.000 1.175 182 G CA -0.341 44.740 45.100 -0.031 0.000 1.001 182 G HN 0.736 nan 8.290 nan 0.000 0.437 183 L N 2.001 123.166 121.223 -0.097 0.000 2.607 183 L HA 0.249 4.582 4.340 -0.011 0.000 0.228 183 L C 1.954 178.794 176.870 -0.050 0.000 1.123 183 L CA -0.110 54.646 54.840 -0.140 0.000 0.890 183 L CB -0.077 41.732 42.059 -0.417 0.000 1.103 183 L HN 0.590 nan 8.230 nan 0.000 0.468 184 A N -0.781 121.986 122.820 -0.089 0.000 2.260 184 A HA 0.367 4.680 4.320 -0.011 0.000 0.278 184 A C -0.640 176.719 177.584 -0.376 0.000 1.269 184 A CA -0.066 51.751 52.037 -0.368 0.000 0.824 184 A CB 0.023 18.870 19.000 -0.255 0.000 1.238 184 A HN 0.093 nan 8.150 nan 0.000 0.507 185 Y N -1.956 118.220 120.300 -0.206 0.000 2.374 185 Y HA 0.438 4.983 4.550 -0.009 0.000 0.322 185 Y C 1.630 177.507 175.900 -0.038 0.000 1.275 185 Y CA 0.162 58.209 58.100 -0.088 0.000 1.307 185 Y CB 1.106 39.518 38.460 -0.080 0.000 1.282 185 Y HN 0.667 nan 8.280 nan 0.000 0.509 186 A N 0.455 123.390 122.820 0.192 0.000 1.978 186 A HA -0.241 4.072 4.320 -0.011 0.000 0.220 186 A C 1.987 179.626 177.584 0.091 0.000 1.170 186 A CA 1.991 54.097 52.037 0.115 0.000 0.636 186 A CB -0.765 18.299 19.000 0.106 0.000 0.810 186 A HN 0.959 nan 8.150 nan 0.000 0.448 187 E N 0.148 120.413 120.200 0.108 0.000 2.171 187 E HA -0.201 4.142 4.350 -0.011 0.000 0.197 187 E C 1.490 178.138 176.600 0.081 0.000 0.997 187 E CA 1.615 58.069 56.400 0.091 0.000 0.810 187 E CB -0.256 29.516 29.700 0.119 0.000 0.738 187 E HN 0.846 nan 8.360 nan 0.000 0.467 188 I N -2.497 118.094 120.570 0.035 0.000 3.941 188 I HA 0.400 4.563 4.170 -0.011 0.000 0.335 188 I C 0.498 176.608 176.117 -0.012 0.000 1.402 188 I CA -0.603 60.676 61.300 -0.035 0.000 1.112 188 I CB 0.483 38.307 38.000 -0.294 0.000 1.043 188 I HN -0.100 nan 8.210 nan 0.000 0.395 189 A N 1.983 124.821 122.820 0.031 0.000 2.407 189 A HA 0.577 4.890 4.320 -0.011 0.000 0.248 189 A C 0.097 177.721 177.584 0.068 0.000 1.082 189 A CA -0.269 51.807 52.037 0.065 0.000 0.785 189 A CB 0.366 19.414 19.000 0.081 0.000 1.020 189 A HN 0.332 nan 8.150 nan 0.000 0.489 190 R N 1.843 122.400 120.500 0.096 0.000 2.532 190 R HA 0.396 4.729 4.340 -0.011 0.000 0.295 190 R C -2.332 174.016 176.300 0.079 0.000 0.968 190 R CA -2.429 53.705 56.100 0.056 0.000 0.916 190 R CB 0.688 30.988 30.300 -0.001 0.000 1.124 190 R HN 0.437 nan 8.270 nan 0.000 0.463 191 P HA -0.016 nan 4.420 nan 0.000 0.231 191 P C -0.702 176.614 177.300 0.026 0.000 1.168 191 P CA 0.850 63.959 63.100 0.016 0.000 0.779 191 P CB 0.400 32.112 31.700 0.020 0.000 0.844 192 D N -2.932 117.492 120.400 0.040 0.000 2.779 192 D HA 0.063 4.696 4.640 -0.011 0.000 0.331 192 D C -0.323 176.006 176.300 0.048 0.000 1.331 192 D CA -0.628 53.396 54.000 0.039 0.000 0.866 192 D CB -0.469 40.350 40.800 0.032 0.000 1.409 192 D HN -0.265 nan 8.370 nan 0.000 0.486 193 D N -0.886 119.541 120.400 0.044 0.000 2.363 193 D HA -0.058 4.575 4.640 -0.011 0.000 0.226 193 D C 1.202 177.531 176.300 0.048 0.000 1.020 193 D CA 0.773 54.803 54.000 0.049 0.000 0.892 193 D CB -0.374 40.452 40.800 0.042 0.000 0.900 193 D HN 0.290 nan 8.370 nan 0.000 0.531 194 S N -0.465 115.261 115.700 0.043 0.000 2.527 194 S HA -0.013 4.450 4.470 -0.011 0.000 0.222 194 S C 0.876 175.506 174.600 0.050 0.000 0.985 194 S CA -0.526 57.698 58.200 0.041 0.000 0.921 194 S CB -0.482 62.738 63.200 0.033 0.000 0.772 194 S HN 0.215 nan 8.310 nan 0.000 0.529 195 L N 3.299 124.559 121.223 0.062 0.000 2.334 195 L HA 0.372 4.706 4.340 -0.011 0.000 0.286 195 L C 0.167 177.088 176.870 0.084 0.000 1.108 195 L CA -0.209 54.677 54.840 0.077 0.000 0.875 195 L CB 0.081 42.197 42.059 0.095 0.000 1.246 195 L HN 0.268 nan 8.230 nan 0.000 0.439 196 E N 6.470 126.714 120.200 0.073 0.000 2.493 196 E HA 0.088 4.431 4.350 -0.011 0.000 0.255 196 E C -2.127 174.526 176.600 0.088 0.000 0.999 196 E CA -1.436 55.005 56.400 0.068 0.000 0.934 196 E CB 0.576 30.301 29.700 0.041 0.000 0.940 196 E HN 0.432 nan 8.360 nan 0.000 0.473 197 P HA -0.055 nan 4.420 nan 0.000 0.270 197 P C 0.007 177.379 177.300 0.120 0.000 1.223 197 P CA -0.061 63.113 63.100 0.124 0.000 0.785 197 P CB 0.372 32.134 31.700 0.103 0.000 0.923 198 F N 1.729 121.681 119.950 0.003 0.000 2.065 198 F HA -0.266 4.256 4.527 -0.009 0.000 0.298 198 F C 1.986 177.746 175.800 -0.068 0.000 1.112 198 F CA 1.565 59.515 58.000 -0.084 0.000 1.212 198 F CB -0.586 38.273 39.000 -0.234 0.000 0.975 198 F HN 0.199 nan 8.300 nan 0.000 0.476 199 F N 1.345 121.218 119.950 -0.127 0.000 2.216 199 F HA -0.199 4.320 4.527 -0.014 0.000 0.300 199 F C 2.336 178.021 175.800 -0.193 0.000 1.085 199 F CA 1.972 59.845 58.000 -0.211 0.000 1.326 199 F CB -0.570 38.392 39.000 -0.063 0.000 1.027 199 F HN 0.051 nan 8.300 nan 0.000 0.497 200 D N -0.732 119.690 120.400 0.038 0.000 2.117 200 D HA -0.163 4.470 4.640 -0.011 0.000 0.197 200 D C 2.333 178.547 176.300 -0.143 0.000 0.987 200 D CA 1.720 55.720 54.000 0.001 0.000 0.829 200 D CB -0.180 40.656 40.800 0.059 0.000 0.961 200 D HN 0.260 nan 8.370 nan 0.000 0.460 201 S N 0.989 116.559 115.700 -0.216 0.000 2.368 201 S HA -0.144 4.320 4.470 -0.011 0.000 0.225 201 S C 1.962 176.335 174.600 -0.378 0.000 1.030 201 S CA 0.417 58.464 58.200 -0.255 0.000 0.999 201 S CB -0.263 62.791 63.200 -0.244 0.000 0.844 201 S HN 0.168 nan 8.310 nan 0.000 0.459 202 L N 1.942 122.787 121.223 -0.630 0.000 1.994 202 L HA -0.039 4.295 4.340 -0.011 0.000 0.208 202 L C 2.201 178.789 176.870 -0.469 0.000 1.071 202 L CA 1.669 56.105 54.840 -0.674 0.000 0.745 202 L CB -0.749 40.694 42.059 -1.027 0.000 0.892 202 L HN 0.124 nan 8.230 nan 0.000 0.431 203 V N -0.128 119.510 119.914 -0.459 0.000 2.343 203 V HA -0.282 3.831 4.120 -0.011 0.000 0.247 203 V C 2.644 178.622 176.094 -0.192 0.000 1.051 203 V CA 2.064 64.198 62.300 -0.276 0.000 1.036 203 V CB -0.673 31.061 31.823 -0.148 0.000 0.654 203 V HN 0.463 nan 8.190 nan 0.000 0.451 204 K N -0.505 119.792 120.400 -0.172 0.000 2.147 204 K HA -0.178 4.135 4.320 -0.011 0.000 0.205 204 K C 2.124 178.627 176.600 -0.161 0.000 1.049 204 K CA 1.395 57.602 56.287 -0.135 0.000 0.936 204 K CB -0.095 32.345 32.500 -0.100 0.000 0.722 204 K HN 0.550 nan 8.250 nan 0.000 0.446 205 Q N -0.220 119.468 119.800 -0.186 0.000 2.396 205 Q HA -0.005 4.328 4.340 -0.011 0.000 0.209 205 Q C 0.689 176.579 176.000 -0.183 0.000 0.906 205 Q CA 0.609 56.312 55.803 -0.167 0.000 0.927 205 Q CB 0.915 29.562 28.738 -0.152 0.000 1.069 205 Q HN 0.294 nan 8.270 nan 0.000 0.523 206 T N -3.843 110.584 114.554 -0.212 0.000 2.858 206 T HA 0.288 4.632 4.350 -0.011 0.000 0.285 206 T C -0.103 174.448 174.700 -0.249 0.000 1.052 206 T CA -0.761 61.232 62.100 -0.179 0.000 1.009 206 T CB 0.968 69.766 68.868 -0.116 0.000 1.241 206 T HN 0.023 nan 8.240 nan 0.000 0.542 207 H N -0.851 118.191 119.070 -0.046 0.000 2.537 207 H HA 0.471 5.020 4.556 -0.012 0.000 0.295 207 H C 0.086 175.406 175.328 -0.013 0.000 1.054 207 H CA -0.208 55.825 56.048 -0.024 0.000 1.156 207 H CB -0.182 29.573 29.762 -0.012 0.000 1.468 207 H HN 0.261 nan 8.280 nan 0.000 0.551 208 V N 3.231 123.161 119.914 0.027 0.000 2.479 208 V HA 0.058 4.171 4.120 -0.011 0.000 0.281 208 V C -1.802 174.321 176.094 0.048 0.000 1.031 208 V CA -1.649 60.669 62.300 0.030 0.000 1.038 208 V CB 0.595 32.383 31.823 -0.059 0.000 0.981 208 V HN 0.226 nan 8.190 nan 0.000 0.478 209 P HA -0.003 nan 4.420 nan 0.000 0.265 209 P C -0.006 177.415 177.300 0.202 0.000 1.187 209 P CA -0.079 63.106 63.100 0.143 0.000 0.766 209 P CB 0.268 32.067 31.700 0.165 0.000 0.820 210 N N 3.235 122.058 118.700 0.205 0.000 2.892 210 N HA 0.179 4.912 4.740 -0.011 0.000 0.300 210 N C -0.879 174.827 175.510 0.327 0.000 1.211 210 N CA 0.363 53.610 53.050 0.330 0.000 1.158 210 N CB -1.178 37.450 38.487 0.235 0.000 1.455 210 N HN 0.359 nan 8.380 nan 0.000 0.524 211 L N 1.941 123.408 121.223 0.406 0.000 2.672 211 L HA 0.541 4.874 4.340 -0.011 0.000 0.256 211 L C -1.841 175.181 176.870 0.253 0.000 0.946 211 L CA -0.902 54.038 54.840 0.167 0.000 0.889 211 L CB 0.950 43.056 42.059 0.077 0.000 1.441 211 L HN 0.166 nan 8.230 nan 0.000 0.418 212 F N 1.295 121.188 119.950 -0.094 0.000 2.645 212 F HA 0.919 5.438 4.527 -0.013 0.000 0.310 212 F C -1.131 174.590 175.800 -0.131 0.000 1.102 212 F CA -0.460 57.476 58.000 -0.107 0.000 0.952 212 F CB 1.784 40.669 39.000 -0.191 0.000 1.326 212 F HN 0.447 nan 8.300 nan 0.000 0.456 213 S N 1.752 117.450 115.700 -0.003 0.000 2.549 213 S HA 0.841 5.304 4.470 -0.011 0.000 0.280 213 S C -1.572 173.038 174.600 0.017 0.000 1.109 213 S CA -0.854 57.231 58.200 -0.192 0.000 0.905 213 S CB 1.887 64.793 63.200 -0.490 0.000 1.081 213 S HN 0.860 nan 8.310 nan 0.000 0.477 214 L N 1.912 123.120 121.223 -0.025 0.000 2.356 214 L HA 0.549 4.882 4.340 -0.011 0.000 0.277 214 L C -0.330 176.600 176.870 0.099 0.000 0.996 214 L CA -0.410 54.463 54.840 0.055 0.000 0.822 214 L CB 1.970 44.061 42.059 0.052 0.000 1.256 214 L HN 0.763 nan 8.230 nan 0.000 0.413 215 Q N 4.913 124.802 119.800 0.149 0.000 2.425 215 Q HA 0.480 4.813 4.340 -0.011 0.000 0.254 215 Q C -1.543 174.422 176.000 -0.058 0.000 1.032 215 Q CA -0.542 55.342 55.803 0.136 0.000 0.798 215 Q CB 1.140 29.951 28.738 0.123 0.000 1.210 215 Q HN 0.617 nan 8.270 nan 0.000 0.491 216 L N 3.437 124.577 121.223 -0.139 0.000 2.264 216 L HA 0.354 4.688 4.340 -0.011 0.000 0.289 216 L C 0.369 177.186 176.870 -0.088 0.000 1.044 216 L CA -0.673 53.951 54.840 -0.360 0.000 0.807 216 L CB 1.243 42.944 42.059 -0.596 0.000 1.192 216 L HN 0.791 nan 8.230 nan 0.000 0.425 217 c N 1.608 120.222 118.600 0.024 0.000 2.935 217 c HA 0.384 4.947 4.570 -0.011 0.000 0.308 217 c C 1.527 175.694 174.090 0.129 0.000 1.263 217 c CA 0.324 56.698 56.329 0.075 0.000 1.738 217 c CB -0.444 42.098 42.510 0.054 0.000 2.237 217 c HN 1.181 nan 8.230 nan 0.000 0.600 218 G N 1.290 110.249 108.800 0.264 0.000 2.528 218 G HA2 0.111 4.064 3.960 -0.011 0.000 0.262 218 G HA3 0.111 4.064 3.960 -0.011 0.000 0.262 218 G C -0.100 174.856 174.900 0.093 0.000 1.200 218 G CA 0.185 45.400 45.100 0.192 0.000 0.951 218 G HN 1.062 nan 8.290 nan 0.000 0.566 228 V N 1.061 120.965 119.914 -0.016 0.000 2.789 228 V HA 0.638 4.752 4.120 -0.011 0.000 0.311 228 V C 0.504 176.590 176.094 -0.015 0.000 1.073 228 V CA -1.014 61.276 62.300 -0.015 0.000 0.921 228 V CB 1.809 33.625 31.823 -0.011 0.000 1.009 228 V HN 0.462 nan 8.190 nan 0.000 0.426 229 L N 3.213 124.426 121.223 -0.016 0.000 2.559 229 L HA 0.237 4.571 4.340 -0.011 0.000 0.282 229 L C 1.194 178.058 176.870 -0.010 0.000 1.232 229 L CA 0.320 55.152 54.840 -0.013 0.000 0.885 229 L CB 0.591 42.642 42.059 -0.014 0.000 1.131 229 L HN 0.981 nan 8.230 nan 0.000 0.498 230 A N 3.850 126.665 122.820 -0.007 0.000 2.531 230 A HA 0.209 4.523 4.320 -0.011 0.000 0.236 230 A C 0.360 177.936 177.584 -0.014 0.000 1.062 230 A CA -0.116 51.918 52.037 -0.004 0.000 0.760 230 A CB 0.133 19.137 19.000 0.008 0.000 0.995 230 A HN 0.701 nan 8.150 nan 0.000 0.501 231 S N -0.107 115.586 115.700 -0.012 0.000 2.562 231 S HA 0.510 4.974 4.470 -0.011 0.000 0.275 231 S C 0.185 174.764 174.600 -0.035 0.000 1.281 231 S CA -0.200 57.986 58.200 -0.024 0.000 1.045 231 S CB 1.057 64.252 63.200 -0.009 0.000 0.962 231 S HN 1.277 nan 8.310 nan 0.000 0.503 232 V N 0.305 120.171 119.914 -0.080 0.000 2.960 232 V HA 1.080 5.193 4.120 -0.011 0.000 0.315 232 V C 0.234 176.326 176.094 -0.003 0.000 1.087 232 V CA -0.684 61.584 62.300 -0.052 0.000 0.982 232 V CB 1.468 33.184 31.823 -0.178 0.000 1.039 232 V HN 0.885 nan 8.190 nan 0.000 0.437 233 G N -0.532 108.341 108.800 0.123 0.000 2.733 233 G HA2 0.951 4.904 3.960 -0.011 0.000 0.288 233 G HA3 0.951 4.904 3.960 -0.011 0.000 0.288 233 G C -0.432 174.573 174.900 0.175 0.000 1.373 233 G CA -0.384 44.784 45.100 0.114 0.000 0.895 233 G HN 1.711 nan 8.290 nan 0.000 0.479 234 G N -1.370 107.471 108.800 0.067 0.000 2.340 234 G HA2 0.572 4.525 3.960 -0.011 0.000 0.299 234 G HA3 0.572 4.525 3.960 -0.011 0.000 0.299 234 G C -1.377 173.509 174.900 -0.023 0.000 1.291 234 G CA -0.144 44.946 45.100 -0.017 0.000 0.841 234 G HN 1.158 nan 8.290 nan 0.000 0.500 235 S N -0.267 115.418 115.700 -0.026 0.000 2.538 235 S HA 0.643 5.106 4.470 -0.011 0.000 0.288 235 S C -0.497 174.118 174.600 0.024 0.000 1.108 235 S CA -0.508 57.696 58.200 0.007 0.000 0.971 235 S CB 1.700 64.914 63.200 0.022 0.000 1.041 235 S HN 0.775 nan 8.310 nan 0.000 0.483 236 M N 4.784 124.401 119.600 0.027 0.000 2.044 236 M HA 0.471 4.944 4.480 -0.011 0.000 0.333 236 M C -1.651 174.693 176.300 0.073 0.000 1.004 236 M CA -0.660 54.666 55.300 0.043 0.000 0.954 236 M CB 0.131 32.725 32.600 -0.011 0.000 1.468 236 M HN 0.454 nan 8.290 nan 0.000 0.414 237 I N 6.933 127.550 120.570 0.079 0.000 2.297 237 I HA 0.293 4.457 4.170 -0.011 0.000 0.291 237 I C -0.192 175.957 176.117 0.053 0.000 1.033 237 I CA -0.344 60.961 61.300 0.008 0.000 1.253 237 I CB 0.340 38.251 38.000 -0.149 0.000 1.396 237 I HN 0.732 nan 8.210 nan 0.000 0.476 238 I N 5.139 125.789 120.570 0.133 0.000 2.315 238 I HA 0.409 4.572 4.170 -0.011 0.000 0.291 238 I C 1.093 177.362 176.117 0.253 0.000 1.006 238 I CA -0.026 61.428 61.300 0.257 0.000 1.265 238 I CB 1.359 39.512 38.000 0.256 0.000 1.387 238 I HN 0.859 nan 8.210 nan 0.000 0.475 239 G N 3.857 112.832 108.800 0.292 0.000 2.131 239 G HA2 -0.001 3.952 3.960 -0.011 0.000 0.223 239 G HA3 -0.001 3.952 3.960 -0.011 0.000 0.223 239 G C 0.167 175.220 174.900 0.256 0.000 0.990 239 G CA -0.222 45.048 45.100 0.284 0.000 0.671 239 G HN 1.247 nan 8.290 nan 0.000 0.521 240 G N -1.307 107.503 108.800 0.017 0.000 2.325 240 G HA2 0.557 4.511 3.960 -0.011 0.000 0.295 240 G HA3 0.557 4.511 3.960 -0.011 0.000 0.295 240 G C -1.571 173.108 174.900 -0.368 0.000 1.274 240 G CA -0.333 44.714 45.100 -0.088 0.000 0.857 240 G HN 0.837 nan 8.290 nan 0.000 0.499 241 I N 1.017 121.438 120.570 -0.249 0.000 2.447 241 I HA 0.309 4.472 4.170 -0.011 0.000 0.287 241 I C -1.349 174.737 176.117 -0.051 0.000 1.023 241 I CA -0.637 60.586 61.300 -0.127 0.000 1.083 241 I CB 2.205 40.154 38.000 -0.084 0.000 1.245 241 I HN 0.373 nan 8.210 nan 0.000 0.434 242 D N 5.652 126.052 120.400 0.000 0.000 2.428 242 D HA 0.151 4.784 4.640 -0.011 0.000 0.221 242 D C 1.122 177.447 176.300 0.041 0.000 1.123 242 D CA -0.057 53.999 54.000 0.094 0.000 0.869 242 D CB 0.654 41.471 40.800 0.029 0.000 1.032 242 D HN 0.483 nan 8.370 nan 0.000 0.506 243 H N 1.644 120.792 119.070 0.131 0.000 2.489 243 H HA -0.109 4.440 4.556 -0.011 0.000 0.293 243 H C 1.838 177.003 175.328 -0.272 0.000 1.066 243 H CA 1.260 57.270 56.048 -0.063 0.000 1.305 243 H CB 0.338 30.065 29.762 -0.059 0.000 1.386 243 H HN 0.416 nan 8.280 nan 0.000 0.551 244 S N 0.651 116.324 115.700 -0.044 0.000 2.481 244 S HA -0.027 4.436 4.470 -0.011 0.000 0.231 244 S C 1.922 176.424 174.600 -0.164 0.000 0.996 244 S CA 0.320 58.462 58.200 -0.097 0.000 0.942 244 S CB -0.464 62.716 63.200 -0.034 0.000 0.768 244 S HN 0.308 nan 8.310 nan 0.000 0.520 245 L N 0.403 121.475 121.223 -0.251 0.000 2.591 245 L HA 0.301 4.634 4.340 -0.011 0.000 0.228 245 L C 0.414 177.132 176.870 -0.253 0.000 1.133 245 L CA -0.126 54.498 54.840 -0.360 0.000 0.880 245 L CB -0.407 41.205 42.059 -0.745 0.000 1.033 245 L HN 0.604 nan 8.230 nan 0.000 0.450 246 Y N -2.291 117.851 120.300 -0.262 0.000 2.625 246 Y HA 0.643 5.184 4.550 -0.014 0.000 0.338 246 Y C -0.479 175.418 175.900 -0.005 0.000 1.123 246 Y CA -1.517 56.532 58.100 -0.085 0.000 1.046 246 Y CB 1.014 39.485 38.460 0.019 0.000 1.299 246 Y HN -0.097 nan 8.280 nan 0.000 0.464 247 T N -0.542 114.075 114.554 0.105 0.000 2.907 247 T HA 0.799 5.142 4.350 -0.011 0.000 0.292 247 T C 0.338 175.147 174.700 0.181 0.000 1.043 247 T CA -0.199 61.913 62.100 0.019 0.000 1.003 247 T CB 1.093 69.978 68.868 0.028 0.000 1.084 247 T HN 2.354 nan 8.240 nan 0.000 0.483 248 G N 1.676 110.548 108.800 0.119 0.000 2.542 248 G HA2 -0.054 3.899 3.960 -0.011 0.000 0.235 248 G HA3 -0.054 3.899 3.960 -0.011 0.000 0.235 248 G C -0.229 174.822 174.900 0.252 0.000 1.286 248 G CA -0.280 44.920 45.100 0.166 0.000 0.904 248 G HN 1.226 nan 8.290 nan 0.000 0.577 249 S N -0.502 115.329 115.700 0.218 0.000 2.578 249 S HA 0.656 5.120 4.470 -0.011 0.000 0.283 249 S C 0.366 174.983 174.600 0.027 0.000 1.195 249 S CA -0.527 57.742 58.200 0.115 0.000 1.050 249 S CB 1.434 64.630 63.200 -0.007 0.000 1.012 249 S HN 0.634 nan 8.310 nan 0.000 0.511 250 L N 2.452 123.559 121.223 -0.194 0.000 2.281 250 L HA 0.351 4.684 4.340 -0.011 0.000 0.285 250 L C -1.137 175.323 176.870 -0.683 0.000 1.074 250 L CA -0.245 54.315 54.840 -0.468 0.000 0.817 250 L CB 0.480 42.185 42.059 -0.590 0.000 1.168 250 L HN 0.655 nan 8.230 nan 0.000 0.434 251 W N 3.122 123.982 121.300 -0.733 0.000 2.520 251 W HA 0.429 5.081 4.660 -0.013 0.000 0.323 251 W C -0.688 175.194 176.519 -1.060 0.000 1.062 251 W CA -0.210 56.556 57.345 -0.965 0.000 1.215 251 W CB 1.087 29.633 29.460 -1.524 0.000 1.340 251 W HN 0.230 nan 8.180 nan 0.000 0.516 252 Y N 1.615 121.753 120.300 -0.271 0.000 2.377 252 Y HA 0.478 5.021 4.550 -0.011 0.000 0.339 252 Y C 0.574 176.654 175.900 0.300 0.000 1.011 252 Y CA -0.738 57.349 58.100 -0.022 0.000 1.093 252 Y CB 2.088 40.503 38.460 -0.074 0.000 1.201 252 Y HN 0.147 nan 8.280 nan 0.000 0.455 253 T N 5.064 119.935 114.554 0.528 0.000 2.855 253 T HA 0.495 4.838 4.350 -0.011 0.000 0.281 253 T C -2.829 172.033 174.700 0.269 0.000 1.007 253 T CA -2.630 59.732 62.100 0.437 0.000 1.009 253 T CB 0.975 70.063 68.868 0.367 0.000 0.983 253 T HN 0.245 nan 8.240 nan 0.000 0.455 254 P HA 0.286 nan 4.420 nan 0.000 0.271 254 P C -0.447 176.947 177.300 0.157 0.000 1.216 254 P CA -0.245 62.945 63.100 0.151 0.000 0.776 254 P CB 0.257 32.029 31.700 0.121 0.000 0.881 255 I N 3.569 124.233 120.570 0.157 0.000 2.494 255 I HA 0.084 4.247 4.170 -0.011 0.000 0.289 255 I C 1.991 178.199 176.117 0.151 0.000 1.106 255 I CA 0.143 61.560 61.300 0.194 0.000 1.369 255 I CB 0.334 38.481 38.000 0.244 0.000 1.410 255 I HN 0.439 nan 8.210 nan 0.000 0.523 256 R N 5.640 126.243 120.500 0.171 0.000 2.075 256 R HA 0.013 4.346 4.340 -0.011 0.000 0.232 256 R C 0.775 177.141 176.300 0.110 0.000 1.126 256 R CA 1.236 57.419 56.100 0.138 0.000 0.963 256 R CB 0.281 30.679 30.300 0.163 0.000 0.858 256 R HN 0.610 nan 8.270 nan 0.000 0.435 257 R N -0.184 120.421 120.500 0.175 0.000 2.604 257 R HA 0.117 4.450 4.340 -0.011 0.000 0.270 257 R C -1.601 174.795 176.300 0.159 0.000 1.052 257 R CA -0.509 55.641 56.100 0.082 0.000 0.902 257 R CB 1.645 31.903 30.300 -0.070 0.000 1.233 257 R HN 0.055 nan 8.270 nan 0.000 0.455 258 E N 4.716 124.830 120.200 -0.142 0.000 1.856 258 E HA 0.082 4.425 4.350 -0.011 0.000 0.263 258 E C -0.282 176.227 176.600 -0.152 0.000 1.137 258 E CA -0.011 56.024 56.400 -0.610 0.000 1.007 258 E CB 0.259 29.280 29.700 -1.131 0.000 1.117 258 E HN 0.468 nan 8.360 nan 0.000 0.438 259 W N 1.522 122.758 121.300 -0.106 0.000 4.502 259 W HA 0.181 4.836 4.660 -0.009 0.000 0.167 259 W C -0.175 176.302 176.519 -0.069 0.000 3.423 259 W CA -0.324 56.995 57.345 -0.042 0.000 1.274 259 W CB -0.705 28.717 29.460 -0.064 0.000 2.073 259 W HN 0.030 nan 8.180 nan 0.000 0.398 260 Y N 0.831 120.840 120.300 -0.485 0.000 2.220 260 Y HA 0.181 4.723 4.550 -0.013 0.000 0.347 260 Y C 0.093 175.893 175.900 -0.167 0.000 1.311 260 Y CA 0.035 57.884 58.100 -0.419 0.000 1.593 260 Y CB -0.124 37.948 38.460 -0.647 0.000 1.419 260 Y HN -0.129 nan 8.280 nan 0.000 0.614 261 Y N 0.830 121.299 120.300 0.282 0.000 2.568 261 Y HA 0.100 4.645 4.550 -0.010 0.000 0.338 261 Y C 0.425 176.456 175.900 0.218 0.000 1.245 261 Y CA -0.300 57.986 58.100 0.310 0.000 1.667 261 Y CB -0.338 38.325 38.460 0.339 0.000 1.568 261 Y HN 0.419 nan 8.280 nan 0.000 0.471 262 E N 2.879 123.272 120.200 0.321 0.000 2.259 262 E HA 0.459 4.802 4.350 -0.011 0.000 0.281 262 E C -0.705 176.039 176.600 0.241 0.000 1.027 262 E CA -0.540 56.018 56.400 0.264 0.000 0.838 262 E CB 0.878 30.827 29.700 0.415 0.000 1.066 262 E HN 0.427 nan 8.360 nan 0.000 0.401 263 V N 1.534 121.555 119.914 0.178 0.000 3.156 263 V HA 0.615 4.729 4.120 -0.011 0.000 0.311 263 V C -0.746 175.414 176.094 0.109 0.000 1.208 263 V CA -1.042 61.345 62.300 0.144 0.000 1.063 263 V CB 1.839 33.735 31.823 0.123 0.000 1.098 263 V HN 0.528 nan 8.190 nan 0.000 0.452 264 I N 1.688 122.305 120.570 0.078 0.000 2.466 264 I HA 0.524 4.687 4.170 -0.011 0.000 0.289 264 I C -0.560 175.564 176.117 0.012 0.000 1.026 264 I CA -0.560 60.778 61.300 0.064 0.000 1.078 264 I CB 1.567 39.611 38.000 0.073 0.000 1.249 264 I HN 0.598 nan 8.210 nan 0.000 0.429 265 I N 6.455 127.038 120.570 0.022 0.000 2.331 265 I HA 0.199 4.363 4.170 -0.011 0.000 0.292 265 I C 1.153 177.312 176.117 0.070 0.000 0.998 265 I CA -0.323 60.959 61.300 -0.030 0.000 1.267 265 I CB 1.775 39.738 38.000 -0.061 0.000 1.386 265 I HN 0.477 nan 8.210 nan 0.000 0.476 266 V N 2.800 122.728 119.914 0.023 0.000 3.661 266 V HA 0.405 4.518 4.120 -0.011 0.000 0.271 266 V C 0.516 176.670 176.094 0.098 0.000 1.315 266 V CA 0.117 62.469 62.300 0.086 0.000 1.072 266 V CB -0.129 31.709 31.823 0.025 0.000 0.830 266 V HN 0.878 nan 8.190 nan 0.000 0.443 267 R N -0.424 120.038 120.500 -0.064 0.000 2.664 267 R HA 0.657 4.990 4.340 -0.011 0.000 0.260 267 R C -2.544 173.533 176.300 -0.371 0.000 1.062 267 R CA -0.368 55.617 56.100 -0.192 0.000 0.902 267 R CB 2.524 32.578 30.300 -0.410 0.000 1.258 267 R HN 0.035 nan 8.270 nan 0.000 0.465 268 V N 2.517 122.167 119.914 -0.440 0.000 2.623 268 V HA 0.460 4.573 4.120 -0.011 0.000 0.304 268 V C -0.897 175.118 176.094 -0.132 0.000 1.054 268 V CA -0.742 61.354 62.300 -0.340 0.000 0.882 268 V CB 1.961 33.448 31.823 -0.561 0.000 1.002 268 V HN 0.770 nan 8.190 nan 0.000 0.424 269 E N 4.513 124.686 120.200 -0.046 0.000 2.248 269 E HA 0.585 4.929 4.350 -0.011 0.000 0.267 269 E C -1.432 175.158 176.600 -0.017 0.000 0.877 269 E CA -0.833 55.559 56.400 -0.014 0.000 0.759 269 E CB 2.610 32.338 29.700 0.046 0.000 1.182 269 E HN 0.395 nan 8.360 nan 0.000 0.418 270 I N 3.118 123.683 120.570 -0.008 0.000 2.355 270 I HA 0.187 4.351 4.170 -0.011 0.000 0.288 270 I C 0.048 176.185 176.117 0.032 0.000 0.999 270 I CA -0.751 60.557 61.300 0.013 0.000 1.163 270 I CB 0.624 38.626 38.000 0.004 0.000 1.316 270 I HN 0.588 nan 8.210 nan 0.000 0.454 271 N N 5.216 123.950 118.700 0.056 0.000 2.714 271 N HA -0.209 4.524 4.740 -0.011 0.000 0.252 271 N C 1.227 176.758 175.510 0.036 0.000 1.014 271 N CA 1.320 54.405 53.050 0.058 0.000 0.735 271 N CB -0.764 37.763 38.487 0.066 0.000 0.924 271 N HN 1.113 nan 8.380 nan 0.000 0.540 272 G N -1.410 107.406 108.800 0.027 0.000 2.212 272 G HA2 -0.380 3.573 3.960 -0.011 0.000 0.266 272 G HA3 -0.380 3.573 3.960 -0.011 0.000 0.266 272 G C -0.019 174.883 174.900 0.005 0.000 0.978 272 G CA 0.845 45.956 45.100 0.018 0.000 0.632 272 G HN 0.727 nan 8.290 nan 0.000 0.537 273 Q N 1.300 121.102 119.800 0.003 0.000 2.331 273 Q HA 0.525 4.858 4.340 -0.011 0.000 0.257 273 Q C -0.238 175.751 176.000 -0.018 0.000 0.957 273 Q CA -0.590 55.208 55.803 -0.008 0.000 0.923 273 Q CB 0.977 29.712 28.738 -0.004 0.000 1.212 273 Q HN 0.234 nan 8.270 nan 0.000 0.443 274 D N 3.624 124.005 120.400 -0.032 0.000 2.458 274 D HA -0.040 4.594 4.640 -0.011 0.000 0.243 274 D C 0.567 176.861 176.300 -0.011 0.000 1.146 274 D CA 0.307 54.283 54.000 -0.041 0.000 0.877 274 D CB 0.836 41.599 40.800 -0.062 0.000 1.176 274 D HN 0.796 nan 8.370 nan 0.000 0.461 275 L N 3.217 124.450 121.223 0.016 0.000 2.362 275 L HA -0.078 4.256 4.340 -0.011 0.000 0.219 275 L C 1.144 178.046 176.870 0.053 0.000 1.134 275 L CA 0.458 55.328 54.840 0.049 0.000 0.807 275 L CB -0.406 41.720 42.059 0.111 0.000 0.927 275 L HN 0.606 nan 8.230 nan 0.000 0.447 276 K N 0.161 120.592 120.400 0.051 0.000 3.096 276 K HA -0.192 4.122 4.320 -0.011 0.000 0.266 276 K C -0.222 176.372 176.600 -0.010 0.000 1.043 276 K CA 0.589 56.884 56.287 0.012 0.000 0.758 276 K CB -1.476 31.016 32.500 -0.013 0.000 1.260 276 K HN 0.326 nan 8.250 nan 0.000 0.481 277 M N 0.377 119.973 119.600 -0.007 0.000 2.478 277 M HA 0.172 4.645 4.480 -0.011 0.000 0.327 277 M C 0.416 176.558 176.300 -0.264 0.000 1.187 277 M CA -0.859 54.341 55.300 -0.168 0.000 1.022 277 M CB 0.905 33.336 32.600 -0.281 0.000 1.629 277 M HN 0.008 nan 8.290 nan 0.000 0.461 278 D N 1.260 121.509 120.400 -0.252 0.000 2.487 278 D HA -0.023 4.610 4.640 -0.011 0.000 0.243 278 D C 1.017 177.082 176.300 -0.392 0.000 1.154 278 D CA -0.140 53.720 54.000 -0.234 0.000 0.876 278 D CB 0.966 41.659 40.800 -0.178 0.000 1.161 278 D HN 0.831 nan 8.370 nan 0.000 0.478 279 c N 3.843 122.279 118.600 -0.274 0.000 2.419 279 c HA -0.019 4.544 4.570 -0.011 0.000 0.283 279 c C 2.155 176.131 174.090 -0.190 0.000 1.373 279 c CA -0.088 56.086 56.329 -0.258 0.000 1.781 279 c CB -0.638 41.897 42.510 0.042 0.000 1.886 279 c HN 0.632 nan 8.230 nan 0.000 0.520 280 K N 1.084 121.400 120.400 -0.139 0.000 2.160 280 K HA -0.159 4.155 4.320 -0.011 0.000 0.206 280 K C 2.137 178.697 176.600 -0.066 0.000 1.047 280 K CA 1.819 58.069 56.287 -0.062 0.000 0.930 280 K CB -0.201 32.265 32.500 -0.057 0.000 0.720 280 K HN 0.597 nan 8.250 nan 0.000 0.450 281 E N 0.123 120.188 120.200 -0.226 0.000 2.110 281 E HA -0.180 4.163 4.350 -0.011 0.000 0.193 281 E C 1.928 178.519 176.600 -0.015 0.000 0.988 281 E CA 1.256 57.542 56.400 -0.190 0.000 0.804 281 E CB -0.242 29.264 29.700 -0.323 0.000 0.745 281 E HN 0.432 nan 8.360 nan 0.000 0.458 282 Y N 1.048 121.376 120.300 0.047 0.000 2.352 282 Y HA -0.053 4.491 4.550 -0.010 0.000 0.292 282 Y C 1.369 177.307 175.900 0.064 0.000 1.136 282 Y CA 0.667 58.793 58.100 0.043 0.000 1.227 282 Y CB -0.207 38.257 38.460 0.008 0.000 0.991 282 Y HN 0.060 nan 8.280 nan 0.000 0.545 283 N N -1.131 117.693 118.700 0.206 0.000 2.416 283 N HA -0.002 4.731 4.740 -0.011 0.000 0.267 283 N C -1.059 174.556 175.510 0.176 0.000 1.294 283 N CA -0.117 53.030 53.050 0.163 0.000 0.891 283 N CB 0.161 38.731 38.487 0.138 0.000 1.238 283 N HN 0.234 nan 8.380 nan 0.000 0.508 284 Y N 2.777 123.104 120.300 0.046 0.000 2.385 284 Y HA 0.173 4.716 4.550 -0.011 0.000 0.341 284 Y C 0.806 176.727 175.900 0.035 0.000 0.965 284 Y CA -0.910 57.211 58.100 0.034 0.000 1.180 284 Y CB 0.620 39.088 38.460 0.014 0.000 1.139 284 Y HN 0.008 nan 8.280 nan 0.000 0.502 285 D N 4.345 124.542 120.400 -0.339 0.000 2.349 285 D HA 0.068 4.701 4.640 -0.011 0.000 0.214 285 D C -0.465 175.855 176.300 0.034 0.000 1.063 285 D CA 0.127 54.048 54.000 -0.131 0.000 0.847 285 D CB 0.261 40.958 40.800 -0.172 0.000 0.933 285 D HN 0.664 nan 8.370 nan 0.000 0.513 286 K N -1.739 118.673 120.400 0.020 0.000 2.607 286 K HA 0.538 4.852 4.320 -0.011 0.000 0.287 286 K C -1.630 174.982 176.600 0.020 0.000 0.996 286 K CA -0.856 55.471 56.287 0.066 0.000 0.876 286 K CB 1.295 33.846 32.500 0.084 0.000 1.496 286 K HN -0.184 nan 8.250 nan 0.000 0.415 287 S N 1.108 116.834 115.700 0.043 0.000 2.532 287 S HA 0.662 5.125 4.470 -0.011 0.000 0.299 287 S C -0.526 174.083 174.600 0.014 0.000 1.105 287 S CA -0.861 57.352 58.200 0.021 0.000 1.018 287 S CB 0.620 63.850 63.200 0.051 0.000 1.021 287 S HN 0.590 nan 8.310 nan 0.000 0.483 288 I N -0.721 119.837 120.570 -0.020 0.000 3.042 288 I HA 0.797 4.961 4.170 -0.011 0.000 0.310 288 I C -1.324 174.846 176.117 0.089 0.000 1.117 288 I CA -1.272 60.042 61.300 0.023 0.000 1.003 288 I CB 1.868 39.800 38.000 -0.113 0.000 1.228 288 I HN 0.265 nan 8.210 nan 0.000 0.443 289 V N 2.686 122.714 119.914 0.189 0.000 2.350 289 V HA 0.402 4.515 4.120 -0.011 0.000 0.276 289 V C -0.945 175.297 176.094 0.248 0.000 1.028 289 V CA 0.052 62.479 62.300 0.211 0.000 0.860 289 V CB 0.861 32.809 31.823 0.207 0.000 0.990 289 V HN 0.741 nan 8.190 nan 0.000 0.453 290 D N 2.877 123.378 120.400 0.168 0.000 2.402 290 D HA 0.226 4.859 4.640 -0.011 0.000 0.252 290 D C 1.106 177.463 176.300 0.095 0.000 1.294 290 D CA -0.061 54.016 54.000 0.128 0.000 0.948 290 D CB 1.869 42.715 40.800 0.076 0.000 1.202 290 D HN 0.476 nan 8.370 nan 0.000 0.561 291 S N 1.353 117.097 115.700 0.073 0.000 2.469 291 S HA -0.022 4.441 4.470 -0.011 0.000 0.238 291 S C 1.720 176.343 174.600 0.038 0.000 0.998 291 S CA 0.654 58.881 58.200 0.045 0.000 0.957 291 S CB 0.016 63.200 63.200 -0.027 0.000 0.764 291 S HN 0.398 nan 8.310 nan 0.000 0.514 292 G N 0.346 109.151 108.800 0.007 0.000 3.314 292 G HA2 0.375 4.328 3.960 -0.011 0.000 0.238 292 G HA3 0.375 4.328 3.960 -0.011 0.000 0.238 292 G C -0.110 174.792 174.900 0.003 0.000 1.184 292 G CA -0.190 44.893 45.100 -0.028 0.000 0.806 292 G HN 0.455 nan 8.290 nan 0.000 0.536 293 T N -0.535 114.041 114.554 0.036 0.000 2.861 293 T HA 0.358 4.701 4.350 -0.011 0.000 0.287 293 T C 1.134 175.871 174.700 0.062 0.000 1.003 293 T CA -0.379 61.745 62.100 0.040 0.000 0.977 293 T CB 2.093 70.978 68.868 0.029 0.000 0.996 293 T HN -0.053 nan 8.240 nan 0.000 0.448 294 T N 2.751 117.340 114.554 0.058 0.000 2.809 294 T HA 0.022 4.365 4.350 -0.011 0.000 0.260 294 T C 1.060 175.796 174.700 0.059 0.000 1.039 294 T CA 0.900 63.042 62.100 0.069 0.000 1.141 294 T CB -0.058 68.844 68.868 0.057 0.000 0.869 294 T HN 0.374 nan 8.240 nan 0.000 0.437 295 N N 1.142 119.862 118.700 0.033 0.000 2.434 295 N HA 0.360 5.093 4.740 -0.011 0.000 0.266 295 N C -0.775 174.742 175.510 0.012 0.000 1.223 295 N CA -0.735 52.320 53.050 0.008 0.000 0.972 295 N CB 0.372 38.847 38.487 -0.020 0.000 1.207 295 N HN 0.074 nan 8.380 nan 0.000 0.525 296 L N 1.367 122.585 121.223 -0.007 0.000 2.325 296 L HA 0.268 4.601 4.340 -0.011 0.000 0.284 296 L C -0.202 176.664 176.870 -0.006 0.000 1.089 296 L CA 0.155 54.993 54.840 -0.004 0.000 0.836 296 L CB -0.273 41.775 42.059 -0.018 0.000 1.184 296 L HN 0.340 nan 8.230 nan 0.000 0.444 297 R N 6.083 126.585 120.500 0.003 0.000 2.393 297 R HA 0.698 5.031 4.340 -0.011 0.000 0.310 297 R C -1.249 175.070 176.300 0.031 0.000 0.968 297 R CA -0.763 55.337 56.100 0.000 0.000 0.867 297 R CB 1.428 31.713 30.300 -0.025 0.000 1.124 297 R HN 0.611 nan 8.270 nan 0.000 0.450 298 L N 3.708 124.975 121.223 0.074 0.000 2.381 298 L HA 0.493 4.826 4.340 -0.011 0.000 0.268 298 L C -2.364 174.586 176.870 0.134 0.000 0.997 298 L CA -2.733 52.186 54.840 0.132 0.000 0.818 298 L CB 2.381 44.572 42.059 0.221 0.000 1.310 298 L HN 0.281 nan 8.230 nan 0.000 0.416 299 P HA -0.041 nan 4.420 nan 0.000 0.266 299 P C 0.285 177.706 177.300 0.201 0.000 1.193 299 P CA -0.046 63.157 63.100 0.173 0.000 0.770 299 P CB 0.675 32.530 31.700 0.260 0.000 0.836 300 K N 3.336 123.841 120.400 0.175 0.000 2.052 300 K HA -0.318 3.996 4.320 -0.011 0.000 0.215 300 K C 2.065 178.792 176.600 0.211 0.000 1.053 300 K CA 2.811 59.206 56.287 0.179 0.000 0.934 300 K CB -0.548 32.032 32.500 0.134 0.000 0.717 300 K HN 0.294 nan 8.250 nan 0.000 0.450 301 K N 0.315 120.805 120.400 0.151 0.000 2.097 301 K HA -0.043 4.271 4.320 -0.011 0.000 0.205 301 K C 2.085 178.750 176.600 0.109 0.000 1.050 301 K CA 1.735 58.079 56.287 0.095 0.000 0.938 301 K CB -0.886 31.626 32.500 0.020 0.000 0.718 301 K HN 0.154 nan 8.250 nan 0.000 0.442 302 V N -0.148 119.858 119.914 0.154 0.000 2.379 302 V HA -0.087 4.027 4.120 -0.011 0.000 0.245 302 V C 2.212 178.404 176.094 0.163 0.000 1.044 302 V CA 1.569 63.975 62.300 0.176 0.000 1.036 302 V CB -0.615 31.358 31.823 0.250 0.000 0.664 302 V HN 0.601 nan 8.190 nan 0.000 0.453 303 F N 1.478 121.471 119.950 0.071 0.000 2.069 303 F HA -0.236 4.283 4.527 -0.012 0.000 0.298 303 F C 2.448 178.281 175.800 0.056 0.000 1.113 303 F CA 2.329 60.368 58.000 0.064 0.000 1.214 303 F CB -0.155 38.887 39.000 0.070 0.000 0.978 303 F HN 0.170 nan 8.300 nan 0.000 0.474 304 E N 0.315 120.558 120.200 0.072 0.000 2.058 304 E HA -0.248 4.095 4.350 -0.011 0.000 0.194 304 E C 2.344 178.863 176.600 -0.134 0.000 0.997 304 E CA 1.175 57.540 56.400 -0.057 0.000 0.801 304 E CB -0.490 29.250 29.700 0.066 0.000 0.746 304 E HN 0.543 nan 8.360 nan 0.000 0.450 305 A N 1.308 124.092 122.820 -0.060 0.000 1.933 305 A HA -0.108 4.205 4.320 -0.011 0.000 0.218 305 A C 2.361 179.885 177.584 -0.100 0.000 1.175 305 A CA 1.672 53.674 52.037 -0.059 0.000 0.628 305 A CB -0.599 18.400 19.000 -0.002 0.000 0.814 305 A HN 0.299 nan 8.150 nan 0.000 0.444 306 A N -0.619 122.129 122.820 -0.121 0.000 1.898 306 A HA 0.027 4.340 4.320 -0.011 0.000 0.216 306 A C 2.214 179.672 177.584 -0.211 0.000 1.181 306 A CA 1.716 53.670 52.037 -0.138 0.000 0.620 306 A CB -0.884 18.047 19.000 -0.116 0.000 0.819 306 A HN 0.376 nan 8.150 nan 0.000 0.442 307 V N 0.387 120.079 119.914 -0.370 0.000 2.358 307 V HA -0.254 3.859 4.120 -0.011 0.000 0.246 307 V C 2.518 178.343 176.094 -0.449 0.000 1.047 307 V CA 2.279 64.304 62.300 -0.459 0.000 1.035 307 V CB -0.649 30.789 31.823 -0.641 0.000 0.658 307 V HN 0.659 nan 8.190 nan 0.000 0.452 308 K N 0.012 120.219 120.400 -0.321 0.000 2.009 308 K HA -0.246 4.068 4.320 -0.011 0.000 0.210 308 K C 2.510 178.984 176.600 -0.209 0.000 1.049 308 K CA 2.038 58.173 56.287 -0.252 0.000 0.929 308 K CB -0.353 32.050 32.500 -0.160 0.000 0.714 308 K HN 0.414 nan 8.250 nan 0.000 0.440 309 S N 0.424 116.032 115.700 -0.154 0.000 2.368 309 S HA -0.078 4.385 4.470 -0.011 0.000 0.224 309 S C 1.943 176.499 174.600 -0.075 0.000 1.029 309 S CA 1.094 59.238 58.200 -0.093 0.000 0.988 309 S CB -0.211 62.954 63.200 -0.059 0.000 0.838 309 S HN 0.346 nan 8.310 nan 0.000 0.462 310 I N 0.973 121.485 120.570 -0.097 0.000 2.315 310 I HA -0.143 4.020 4.170 -0.011 0.000 0.248 310 I C 2.548 178.638 176.117 -0.045 0.000 1.117 310 I CA 1.069 62.379 61.300 0.016 0.000 1.404 310 I CB -0.264 37.808 38.000 0.120 0.000 1.071 310 I HN 0.245 nan 8.210 nan 0.000 0.419 311 K N 1.029 121.205 120.400 -0.374 0.000 2.032 311 K HA -0.171 4.142 4.320 -0.011 0.000 0.209 311 K C 2.305 178.847 176.600 -0.097 0.000 1.048 311 K CA 1.642 57.700 56.287 -0.383 0.000 0.927 311 K CB -0.300 31.840 32.500 -0.599 0.000 0.712 311 K HN 0.310 nan 8.250 nan 0.000 0.441 312 A N 1.427 124.186 122.820 -0.103 0.000 1.902 312 A HA -0.123 4.190 4.320 -0.011 0.000 0.217 312 A C 2.348 179.924 177.584 -0.012 0.000 1.181 312 A CA 1.894 53.901 52.037 -0.051 0.000 0.623 312 A CB -0.684 18.283 19.000 -0.055 0.000 0.818 312 A HN 0.352 nan 8.150 nan 0.000 0.443 313 A N -0.066 122.760 122.820 0.011 0.000 2.015 313 A HA 0.022 4.336 4.320 -0.011 0.000 0.219 313 A C 2.097 179.694 177.584 0.021 0.000 1.163 313 A CA 1.894 53.951 52.037 0.033 0.000 0.646 313 A CB -0.569 18.476 19.000 0.074 0.000 0.806 313 A HN 1.051 nan 8.150 nan 0.000 0.448 314 S N -0.419 115.305 115.700 0.040 0.000 2.574 314 S HA 0.112 4.575 4.470 -0.011 0.000 0.242 314 S C 1.374 175.994 174.600 0.033 0.000 0.982 314 S CA 0.578 58.768 58.200 -0.017 0.000 0.977 314 S CB -0.366 62.800 63.200 -0.058 0.000 0.814 314 S HN 0.703 nan 8.310 nan 0.000 0.464 315 S N 2.367 118.078 115.700 0.018 0.000 2.400 315 S HA -0.230 4.233 4.470 -0.011 0.000 0.232 315 S C 2.129 176.706 174.600 -0.039 0.000 1.025 315 S CA 1.720 59.922 58.200 0.004 0.000 0.993 315 S CB -1.769 61.424 63.200 -0.013 0.000 0.808 315 S HN 0.810 nan 8.310 nan 0.000 0.478 316 T N 0.372 114.895 114.554 -0.051 0.000 2.653 316 T HA -0.149 4.194 4.350 -0.011 0.000 0.268 316 T C 0.756 175.394 174.700 -0.103 0.000 1.035 316 T CA 1.257 63.318 62.100 -0.066 0.000 1.154 316 T CB -0.716 68.114 68.868 -0.062 0.000 0.862 316 T HN 0.600 nan 8.240 nan 0.000 0.441 317 E N 0.921 121.033 120.200 -0.146 0.000 2.283 317 E HA 0.457 4.801 4.350 -0.011 0.000 0.267 317 E C -0.449 175.852 176.600 -0.498 0.000 1.045 317 E CA -0.831 55.389 56.400 -0.301 0.000 0.884 317 E CB 1.062 30.596 29.700 -0.276 0.000 1.106 317 E HN 0.117 nan 8.360 nan 0.000 0.408 318 K N 2.507 122.514 120.400 -0.654 0.000 2.345 318 K HA 0.385 4.699 4.320 -0.011 0.000 0.255 318 K C -1.661 174.538 176.600 -0.667 0.000 0.934 318 K CA -0.480 55.521 56.287 -0.476 0.000 0.801 318 K CB 0.666 33.047 32.500 -0.198 0.000 1.137 318 K HN 0.364 nan 8.250 nan 0.000 0.424 319 F N 2.936 122.961 119.950 0.124 0.000 2.579 319 F HA 0.472 4.993 4.527 -0.010 0.000 0.324 319 F C -1.803 174.080 175.800 0.138 0.000 1.058 319 F CA -2.216 55.786 58.000 0.003 0.000 0.944 319 F CB 1.505 40.371 39.000 -0.223 0.000 1.245 319 F HN 0.352 nan 8.300 nan 0.000 0.477 320 P HA 0.122 nan 4.420 nan 0.000 0.275 320 P C 0.010 177.513 177.300 0.338 0.000 1.227 320 P CA -0.290 62.949 63.100 0.231 0.000 0.781 320 P CB 0.630 32.413 31.700 0.139 0.000 0.906 321 D N 1.512 122.117 120.400 0.342 0.000 2.378 321 D HA -0.096 4.537 4.640 -0.011 0.000 0.222 321 D C 1.723 178.200 176.300 0.295 0.000 0.980 321 D CA 0.899 55.143 54.000 0.408 0.000 0.907 321 D CB -0.961 40.013 40.800 0.289 0.000 0.899 321 D HN 0.507 nan 8.370 nan 0.000 0.527 322 G N 0.188 109.120 108.800 0.220 0.000 2.422 322 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.218 322 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.218 322 G C 1.248 176.251 174.900 0.171 0.000 1.140 322 G CA 0.401 45.603 45.100 0.171 0.000 0.775 322 G HN 0.313 nan 8.290 nan 0.000 0.545 323 F N 0.486 120.426 119.950 -0.018 0.000 2.113 323 F HA 0.020 4.539 4.527 -0.013 0.000 0.297 323 F C 2.225 177.924 175.800 -0.168 0.000 1.103 323 F CA 1.040 58.937 58.000 -0.171 0.000 1.248 323 F CB -0.406 38.346 39.000 -0.414 0.000 0.999 323 F HN 0.209 nan 8.300 nan 0.000 0.475 324 W N 0.620 121.794 121.300 -0.210 0.000 2.421 324 W HA -0.035 4.619 4.660 -0.010 0.000 0.270 324 W C 1.600 178.154 176.519 0.058 0.000 1.233 324 W CA 0.394 57.500 57.345 -0.398 0.000 1.226 324 W CB -0.432 28.909 29.460 -0.198 0.000 1.121 324 W HN -0.002 nan 8.180 nan 0.000 0.579 325 L N 0.582 121.977 121.223 0.286 0.000 2.629 325 L HA 0.290 4.623 4.340 -0.011 0.000 0.230 325 L C 1.716 178.706 176.870 0.200 0.000 1.151 325 L CA 0.396 55.405 54.840 0.281 0.000 0.924 325 L CB -0.886 41.296 42.059 0.205 0.000 1.137 325 L HN 0.191 nan 8.230 nan 0.000 0.457 326 G N 0.805 109.715 108.800 0.185 0.000 2.225 326 G HA2 -0.333 3.620 3.960 -0.011 0.000 0.267 326 G HA3 -0.333 3.620 3.960 -0.011 0.000 0.267 326 G C 0.675 175.630 174.900 0.091 0.000 1.024 326 G CA 0.838 46.017 45.100 0.131 0.000 0.784 326 G HN 0.426 nan 8.290 nan 0.000 0.507 327 E N -0.953 119.304 120.200 0.095 0.000 2.391 327 E HA 0.240 4.583 4.350 -0.011 0.000 0.206 327 E C 1.155 177.809 176.600 0.091 0.000 0.851 327 E CA 0.561 57.011 56.400 0.084 0.000 1.059 327 E CB 0.228 29.976 29.700 0.081 0.000 1.065 327 E HN 0.623 nan 8.360 nan 0.000 0.512 328 Q N 0.335 120.206 119.800 0.118 0.000 2.235 328 Q HA 0.493 4.826 4.340 -0.011 0.000 0.256 328 Q C -1.062 175.046 176.000 0.180 0.000 0.951 328 Q CA -1.039 54.840 55.803 0.126 0.000 0.890 328 Q CB 1.107 29.927 28.738 0.136 0.000 1.279 328 Q HN 0.126 nan 8.270 nan 0.000 0.444 329 L N 0.987 122.278 121.223 0.114 0.000 2.334 329 L HA 0.842 5.176 4.340 -0.011 0.000 0.272 329 L C -0.863 175.998 176.870 -0.015 0.000 1.020 329 L CA -0.828 54.076 54.840 0.108 0.000 0.812 329 L CB 1.187 43.276 42.059 0.050 0.000 1.264 329 L HN 0.360 nan 8.230 nan 0.000 0.439 330 V N 1.250 121.095 119.914 -0.115 0.000 2.680 330 V HA 0.787 4.901 4.120 -0.011 0.000 0.309 330 V C -0.917 174.959 176.094 -0.363 0.000 1.052 330 V CA -0.280 61.801 62.300 -0.365 0.000 0.908 330 V CB 1.660 33.037 31.823 -0.744 0.000 1.001 330 V HN 1.106 nan 8.190 nan 0.000 0.431 331 c N 6.182 124.499 118.600 -0.472 0.000 2.498 331 c HA 0.704 5.267 4.570 -0.011 0.000 0.316 331 c C -0.407 173.414 174.090 -0.449 0.000 1.209 331 c CA -1.078 55.058 56.329 -0.322 0.000 1.518 331 c CB 0.851 43.249 42.510 -0.187 0.000 2.147 331 c HN 0.938 nan 8.230 nan 0.000 0.483 332 W N 0.387 121.689 121.300 0.002 0.000 2.703 332 W HA 0.454 5.106 4.660 -0.014 0.000 0.359 332 W C -0.147 176.361 176.519 -0.018 0.000 1.168 332 W CA -0.544 56.799 57.345 -0.004 0.000 1.177 332 W CB 0.796 30.255 29.460 -0.002 0.000 1.434 332 W HN 0.391 nan 8.180 nan 0.000 0.618 333 Q N 0.735 120.667 119.800 0.220 0.000 2.400 333 Q HA 0.360 4.694 4.340 -0.011 0.000 0.255 333 Q C -0.153 175.909 176.000 0.104 0.000 1.008 333 Q CA -0.230 55.640 55.803 0.113 0.000 0.841 333 Q CB 1.347 30.125 28.738 0.066 0.000 1.220 333 Q HN 0.570 nan 8.270 nan 0.000 0.474 334 A N 2.651 125.525 122.820 0.090 0.000 1.978 334 A HA -0.090 4.223 4.320 -0.011 0.000 0.260 334 A C 1.011 178.643 177.584 0.080 0.000 1.340 334 A CA 1.322 53.404 52.037 0.076 0.000 0.740 334 A CB -1.879 17.151 19.000 0.051 0.000 1.189 334 A HN 1.436 nan 8.150 nan 0.000 0.299 335 G N 0.127 108.986 108.800 0.098 0.000 2.141 335 G HA2 -0.061 3.893 3.960 -0.011 0.000 0.231 335 G HA3 -0.061 3.893 3.960 -0.011 0.000 0.231 335 G C 1.150 176.072 174.900 0.037 0.000 0.984 335 G CA 1.274 46.425 45.100 0.084 0.000 0.660 335 G HN 2.450 nan 8.290 nan 0.000 0.525 336 T N -2.100 112.462 114.554 0.013 0.000 3.044 336 T HA 0.307 4.650 4.350 -0.011 0.000 0.250 336 T C 1.124 175.639 174.700 -0.307 0.000 1.081 336 T CA 0.924 62.990 62.100 -0.057 0.000 1.040 336 T CB 0.226 69.118 68.868 0.040 0.000 0.962 336 T HN 0.448 nan 8.240 nan 0.000 0.506 337 T N 5.322 119.609 114.554 -0.445 0.000 2.765 337 T HA 0.125 4.468 4.350 -0.011 0.000 0.275 337 T C -2.437 171.591 174.700 -1.120 0.000 1.007 337 T CA -0.335 61.076 62.100 -1.148 0.000 1.175 337 T CB 0.352 68.449 68.868 -1.284 0.000 0.993 337 T HN 0.231 nan 8.240 nan 0.000 0.510 338 P HA 0.221 nan 4.420 nan 0.000 0.219 338 P C 0.008 177.127 177.300 -0.301 0.000 1.832 338 P CA -0.450 62.318 63.100 -0.553 0.000 1.014 338 P CB -0.258 31.196 31.700 -0.409 0.000 1.939 339 W N 0.516 121.741 121.300 -0.124 0.000 2.342 339 W HA -0.183 4.470 4.660 -0.012 0.000 0.297 339 W C 1.674 178.246 176.519 0.088 0.000 1.213 339 W CA 0.499 57.842 57.345 -0.004 0.000 1.251 339 W CB -1.111 28.303 29.460 -0.077 0.000 1.136 339 W HN 0.178 nan 8.180 nan 0.000 0.526 340 N N 0.458 119.286 118.700 0.213 0.000 2.443 340 N HA -0.116 4.617 4.740 -0.011 0.000 0.184 340 N C 1.367 176.917 175.510 0.067 0.000 1.037 340 N CA 1.200 54.315 53.050 0.109 0.000 0.896 340 N CB -0.571 37.911 38.487 -0.007 0.000 0.959 340 N HN 0.278 nan 8.380 nan 0.000 0.442 341 I N -0.645 119.937 120.570 0.019 0.000 3.059 341 I HA -0.031 4.132 4.170 -0.011 0.000 0.270 341 I C -0.135 175.896 176.117 -0.143 0.000 1.238 341 I CA 0.281 61.513 61.300 -0.113 0.000 1.478 341 I CB -0.045 37.806 38.000 -0.249 0.000 1.097 341 I HN -0.129 nan 8.210 nan 0.000 0.455 342 F N 2.804 122.859 119.950 0.175 0.000 2.404 342 F HA 0.375 4.897 4.527 -0.008 0.000 0.339 342 F C -1.953 174.001 175.800 0.257 0.000 1.105 342 F CA -2.795 55.369 58.000 0.273 0.000 1.087 342 F CB 0.414 39.592 39.000 0.298 0.000 1.143 342 F HN -0.224 nan 8.300 nan 0.000 0.491 343 P HA 0.194 nan 4.420 nan 0.000 0.276 343 P C -0.655 176.862 177.300 0.362 0.000 1.252 343 P CA -0.313 62.975 63.100 0.313 0.000 0.802 343 P CB 1.472 33.312 31.700 0.232 0.000 1.035 344 V N -0.590 119.467 119.914 0.238 0.000 2.953 344 V HA 0.463 4.576 4.120 -0.011 0.000 0.304 344 V C 0.080 176.276 176.094 0.169 0.000 1.073 344 V CA -0.430 61.999 62.300 0.214 0.000 1.064 344 V CB 0.173 32.070 31.823 0.123 0.000 1.047 344 V HN 0.295 nan 8.190 nan 0.000 0.478 345 I N 2.492 123.149 120.570 0.144 0.000 2.447 345 I HA 0.431 4.594 4.170 -0.011 0.000 0.287 345 I C -0.185 175.920 176.117 -0.021 0.000 1.023 345 I CA -0.202 61.123 61.300 0.042 0.000 1.083 345 I CB 2.004 40.008 38.000 0.006 0.000 1.245 345 I HN 0.673 nan 8.210 nan 0.000 0.434 346 S N 7.030 122.681 115.700 -0.081 0.000 2.456 346 S HA 0.589 5.053 4.470 -0.011 0.000 0.316 346 S C -0.349 174.110 174.600 -0.236 0.000 1.089 346 S CA -0.608 57.471 58.200 -0.202 0.000 1.101 346 S CB 1.112 64.152 63.200 -0.266 0.000 0.995 346 S HN 0.357 nan 8.310 nan 0.000 0.468 347 L N 3.936 124.957 121.223 -0.336 0.000 2.272 347 L HA 0.440 4.773 4.340 -0.011 0.000 0.289 347 L C -1.145 175.421 176.870 -0.506 0.000 1.032 347 L CA -0.729 53.898 54.840 -0.354 0.000 0.810 347 L CB 0.442 42.291 42.059 -0.351 0.000 1.205 347 L HN 0.626 nan 8.230 nan 0.000 0.422 348 Y N 4.116 124.144 120.300 -0.454 0.000 2.365 348 Y HA 0.390 4.935 4.550 -0.010 0.000 0.340 348 Y C 0.225 175.825 175.900 -0.499 0.000 1.016 348 Y CA -0.248 57.562 58.100 -0.484 0.000 1.196 348 Y CB 0.848 39.086 38.460 -0.369 0.000 1.167 348 Y HN 0.374 nan 8.280 nan 0.000 0.509 349 L N 4.550 125.382 121.223 -0.651 0.000 2.322 349 L HA 0.443 4.776 4.340 -0.011 0.000 0.279 349 L C 0.248 176.901 176.870 -0.361 0.000 1.036 349 L CA -0.967 53.525 54.840 -0.580 0.000 0.807 349 L CB 1.459 42.977 42.059 -0.901 0.000 1.226 349 L HN 0.625 nan 8.230 nan 0.000 0.433 350 M N 1.732 121.265 119.600 -0.111 0.000 2.248 350 M HA 0.141 4.614 4.480 -0.011 0.000 0.343 350 M C 0.511 176.897 176.300 0.144 0.000 1.243 350 M CA 0.403 55.721 55.300 0.030 0.000 1.025 350 M CB 0.595 33.232 32.600 0.062 0.000 1.759 350 M HN 0.727 nan 8.290 nan 0.000 0.452 351 G N 3.286 112.217 108.800 0.219 0.000 2.535 351 G HA2 0.224 4.177 3.960 -0.011 0.000 0.303 351 G HA3 0.224 4.177 3.960 -0.011 0.000 0.303 351 G C 0.022 175.079 174.900 0.262 0.000 1.237 351 G CA -0.471 44.846 45.100 0.361 0.000 0.986 351 G HN 0.907 nan 8.290 nan 0.000 0.494 352 E N -1.586 118.770 120.200 0.261 0.000 2.338 352 E HA -0.016 4.327 4.350 -0.011 0.000 0.197 352 E C 0.286 176.962 176.600 0.126 0.000 1.007 352 E CA 0.329 56.826 56.400 0.163 0.000 0.849 352 E CB 0.217 29.990 29.700 0.122 0.000 0.774 352 E HN 0.073 nan 8.360 nan 0.000 0.506 353 V N 1.542 121.545 119.914 0.148 0.000 2.398 353 V HA 0.013 4.127 4.120 -0.011 0.000 0.286 353 V C 1.164 177.322 176.094 0.106 0.000 1.026 353 V CA -0.323 62.044 62.300 0.112 0.000 0.868 353 V CB 1.540 33.431 31.823 0.114 0.000 0.982 353 V HN 0.156 nan 8.190 nan 0.000 0.443 354 T N 3.294 117.895 114.554 0.079 0.000 2.360 354 T HA -0.312 4.031 4.350 -0.011 0.000 0.226 354 T C 1.237 175.980 174.700 0.072 0.000 1.465 354 T CA 2.417 64.558 62.100 0.068 0.000 1.117 354 T CB -0.305 68.593 68.868 0.050 0.000 0.844 354 T HN 0.719 nan 8.240 nan 0.000 0.424 355 N N 2.247 120.988 118.700 0.068 0.000 2.346 355 N HA 0.126 4.859 4.740 -0.011 0.000 0.225 355 N C 0.102 175.663 175.510 0.084 0.000 1.144 355 N CA 0.099 53.187 53.050 0.064 0.000 0.837 355 N CB 0.307 38.823 38.487 0.049 0.000 1.069 355 N HN 0.603 nan 8.380 nan 0.000 0.487 356 Q N 0.644 120.512 119.800 0.113 0.000 2.365 356 Q HA 0.412 4.745 4.340 -0.011 0.000 0.269 356 Q C -0.854 175.255 176.000 0.183 0.000 1.061 356 Q CA -0.593 55.301 55.803 0.151 0.000 0.816 356 Q CB 1.501 30.346 28.738 0.178 0.000 1.325 356 Q HN 0.192 nan 8.270 nan 0.000 0.446 357 S N 2.044 117.867 115.700 0.205 0.000 2.685 357 S HA 0.862 5.325 4.470 -0.011 0.000 0.282 357 S C -1.024 173.722 174.600 0.243 0.000 1.159 357 S CA -0.762 57.553 58.200 0.191 0.000 0.833 357 S CB 1.113 64.391 63.200 0.130 0.000 1.151 357 S HN 0.639 nan 8.310 nan 0.000 0.485 358 F N -1.197 118.741 119.950 -0.019 0.000 2.664 358 F HA 0.878 5.397 4.527 -0.013 0.000 0.317 358 F C -0.743 174.828 175.800 -0.380 0.000 1.108 358 F CA -1.273 56.580 58.000 -0.244 0.000 0.957 358 F CB 1.436 40.083 39.000 -0.590 0.000 1.365 358 F HN 0.947 nan 8.300 nan 0.000 0.475 359 R N 2.400 122.614 120.500 -0.476 0.000 2.686 359 R HA 0.814 5.148 4.340 -0.011 0.000 0.286 359 R C -1.462 174.517 176.300 -0.535 0.000 0.969 359 R CA -0.906 54.656 56.100 -0.897 0.000 0.898 359 R CB 2.367 31.718 30.300 -1.581 0.000 1.183 359 R HN 0.982 nan 8.270 nan 0.000 0.456 360 I N -0.400 119.803 120.570 -0.612 0.000 2.404 360 I HA 0.499 4.662 4.170 -0.011 0.000 0.293 360 I C -1.055 174.913 176.117 -0.248 0.000 0.992 360 I CA -0.725 60.270 61.300 -0.509 0.000 1.149 360 I CB 2.375 39.760 38.000 -1.025 0.000 1.315 360 I HN 0.509 nan 8.210 nan 0.000 0.446 361 T N 7.662 122.230 114.554 0.022 0.000 2.812 361 T HA 0.615 4.958 4.350 -0.011 0.000 0.282 361 T C -0.118 174.669 174.700 0.144 0.000 0.990 361 T CA -0.444 61.674 62.100 0.030 0.000 0.960 361 T CB 1.442 70.290 68.868 -0.033 0.000 0.948 361 T HN 0.655 nan 8.240 nan 0.000 0.438 362 I N 1.001 121.644 120.570 0.121 0.000 2.693 362 I HA 0.718 4.881 4.170 -0.011 0.000 0.303 362 I C -0.943 175.240 176.117 0.111 0.000 1.025 362 I CA -1.351 60.005 61.300 0.093 0.000 1.086 362 I CB 1.351 39.441 38.000 0.150 0.000 1.268 362 I HN 0.416 nan 8.210 nan 0.000 0.440 363 L N 3.415 124.650 121.223 0.020 0.000 2.365 363 L HA 0.499 4.832 4.340 -0.011 0.000 0.267 363 L C -1.685 175.039 176.870 -0.242 0.000 1.033 363 L CA -1.732 53.091 54.840 -0.029 0.000 0.802 363 L CB 0.988 42.992 42.059 -0.090 0.000 1.267 363 L HN 0.375 nan 8.230 nan 0.000 0.457 364 P HA -0.178 nan 4.420 nan 0.000 0.218 364 P C 1.041 177.978 177.300 -0.606 0.000 1.146 364 P CA 1.095 63.659 63.100 -0.893 0.000 0.813 364 P CB 0.199 31.782 31.700 -0.195 0.000 0.778 365 Q N -0.834 118.600 119.800 -0.611 0.000 2.291 365 Q HA -0.170 4.163 4.340 -0.011 0.000 0.206 365 Q C 2.124 177.925 176.000 -0.330 0.000 0.976 365 Q CA 1.453 56.810 55.803 -0.742 0.000 0.875 365 Q CB -0.521 27.714 28.738 -0.838 0.000 0.927 365 Q HN 0.442 nan 8.270 nan 0.000 0.450 366 Q N -1.561 118.089 119.800 -0.250 0.000 2.259 366 Q HA -0.050 4.283 4.340 -0.011 0.000 0.201 366 Q C 1.036 177.032 176.000 -0.007 0.000 0.938 366 Q CA 0.923 56.675 55.803 -0.085 0.000 0.872 366 Q CB 0.184 28.904 28.738 -0.031 0.000 0.971 366 Q HN 0.658 nan 8.270 nan 0.000 0.494 367 Y N -1.314 118.978 120.300 -0.014 0.000 2.457 367 Y HA 0.397 4.941 4.550 -0.010 0.000 0.263 367 Y C -0.066 175.812 175.900 -0.036 0.000 1.164 367 Y CA -0.379 57.695 58.100 -0.044 0.000 1.274 367 Y CB 0.040 38.464 38.460 -0.060 0.000 1.097 367 Y HN -0.184 nan 8.280 nan 0.000 0.523 368 L N 4.428 125.615 121.223 -0.061 0.000 2.295 368 L HA 0.482 4.815 4.340 -0.011 0.000 0.281 368 L C -0.299 176.672 176.870 0.169 0.000 1.018 368 L CA -0.944 53.928 54.840 0.054 0.000 0.841 368 L CB 1.114 43.068 42.059 -0.174 0.000 1.218 368 L HN 0.194 nan 8.230 nan 0.000 0.424 369 R N 3.726 124.365 120.500 0.231 0.000 2.368 369 R HA 0.581 4.914 4.340 -0.011 0.000 0.302 369 R C -2.702 173.793 176.300 0.326 0.000 1.002 369 R CA -1.811 54.435 56.100 0.243 0.000 0.929 369 R CB 0.841 31.226 30.300 0.141 0.000 1.073 369 R HN 0.191 nan 8.270 nan 0.000 0.464 370 P HA -0.024 nan 4.420 nan 0.000 0.268 370 P C -0.553 176.769 177.300 0.036 0.000 1.204 370 P CA -0.212 62.968 63.100 0.134 0.000 0.768 370 P CB 1.188 32.960 31.700 0.121 0.000 0.842 381 c N 1.032 119.344 118.600 -0.480 0.000 2.391 381 c HA 0.965 5.528 4.570 -0.011 0.000 0.339 381 c C -0.967 172.725 174.090 -0.663 0.000 1.205 381 c CA -0.546 55.530 56.329 -0.422 0.000 1.937 381 c CB 0.050 42.440 42.510 -0.200 0.000 2.341 381 c HN 0.584 nan 8.230 nan 0.000 0.516 382 Y N 0.091 120.432 120.300 0.069 0.000 2.562 382 Y HA 0.527 5.068 4.550 -0.014 0.000 0.345 382 Y C -0.005 175.989 175.900 0.158 0.000 1.045 382 Y CA -0.949 57.223 58.100 0.120 0.000 1.028 382 Y CB 1.260 39.813 38.460 0.156 0.000 1.297 382 Y HN 0.448 nan 8.280 nan 0.000 0.463 383 K N 1.334 121.932 120.400 0.329 0.000 2.207 383 K HA 0.364 4.677 4.320 -0.011 0.000 0.255 383 K C -1.398 175.354 176.600 0.252 0.000 0.941 383 K CA -0.949 55.501 56.287 0.270 0.000 0.825 383 K CB 1.752 34.346 32.500 0.156 0.000 1.119 383 K HN 0.532 nan 8.250 nan 0.000 0.430 384 F N 2.387 122.275 119.950 -0.103 0.000 2.506 384 F HA 0.081 4.602 4.527 -0.010 0.000 0.369 384 F C 0.542 176.318 175.800 -0.040 0.000 1.114 384 F CA -0.400 57.445 58.000 -0.259 0.000 1.121 384 F CB 0.240 38.712 39.000 -0.881 0.000 1.104 384 F HN 0.622 nan 8.300 nan 0.000 0.564 385 A N 7.826 130.486 122.820 -0.266 0.000 2.640 385 A HA 0.380 4.694 4.320 -0.011 0.000 0.282 385 A C 0.179 177.566 177.584 -0.328 0.000 1.357 385 A CA -0.238 51.685 52.037 -0.190 0.000 0.946 385 A CB -1.063 17.922 19.000 -0.026 0.000 1.065 385 A HN 0.617 nan 8.150 nan 0.000 0.541 386 I N 1.167 121.287 120.570 -0.750 0.000 2.406 386 I HA 0.437 4.600 4.170 -0.011 0.000 0.290 386 I C 0.058 176.157 176.117 -0.030 0.000 0.999 386 I CA -0.345 60.686 61.300 -0.449 0.000 1.124 386 I CB 2.156 39.788 38.000 -0.614 0.000 1.289 386 I HN 0.304 nan 8.210 nan 0.000 0.441 387 S N 4.269 120.013 115.700 0.074 0.000 2.638 387 S HA 0.447 4.910 4.470 -0.011 0.000 0.274 387 S C -0.998 173.347 174.600 -0.426 0.000 1.157 387 S CA -0.932 57.187 58.200 -0.134 0.000 0.826 387 S CB 1.971 65.101 63.200 -0.116 0.000 1.139 387 S HN 0.645 nan 8.310 nan 0.000 0.474 388 Q N 0.484 119.761 119.800 -0.872 0.000 2.299 388 Q HA 0.602 4.935 4.340 -0.011 0.000 0.246 388 Q C -0.686 175.161 176.000 -0.255 0.000 0.935 388 Q CA -0.275 55.130 55.803 -0.663 0.000 0.887 388 Q CB 1.119 29.413 28.738 -0.740 0.000 1.223 388 Q HN 0.779 nan 8.270 nan 0.000 0.439 389 S N 1.218 116.842 115.700 -0.127 0.000 2.548 389 S HA 0.447 4.910 4.470 -0.011 0.000 0.286 389 S C -0.593 173.980 174.600 -0.044 0.000 1.098 389 S CA -0.631 57.526 58.200 -0.071 0.000 0.930 389 S CB 1.850 65.020 63.200 -0.049 0.000 1.070 389 S HN 0.632 nan 8.310 nan 0.000 0.480 390 S N 1.556 117.226 115.700 -0.051 0.000 2.578 390 S HA 0.137 4.600 4.470 -0.011 0.000 0.231 390 S C 0.708 175.247 174.600 -0.102 0.000 0.994 390 S CA 0.209 58.377 58.200 -0.054 0.000 0.956 390 S CB 0.514 63.695 63.200 -0.032 0.000 0.870 390 S HN 0.897 nan 8.310 nan 0.000 0.494 391 T N -0.808 113.683 114.554 -0.103 0.000 3.339 391 T HA 0.607 4.950 4.350 -0.011 0.000 0.292 391 T C 0.698 175.308 174.700 -0.149 0.000 1.012 391 T CA 0.030 62.051 62.100 -0.131 0.000 0.937 391 T CB 0.370 69.171 68.868 -0.111 0.000 1.164 391 T HN 0.515 nan 8.240 nan 0.000 0.509 392 G N 1.144 109.868 108.800 -0.126 0.000 2.610 392 G HA2 -0.027 3.927 3.960 -0.011 0.000 0.304 392 G HA3 -0.027 3.927 3.960 -0.011 0.000 0.304 392 G C -0.496 174.384 174.900 -0.034 0.000 1.309 392 G CA -0.651 44.402 45.100 -0.079 0.000 0.906 392 G HN 0.488 nan 8.290 nan 0.000 0.521 393 T N 0.264 114.818 114.554 0.001 0.000 2.851 393 T HA 0.495 4.839 4.350 -0.011 0.000 0.298 393 T C 0.331 175.016 174.700 -0.026 0.000 0.977 393 T CA 0.061 62.167 62.100 0.011 0.000 1.126 393 T CB 1.362 70.254 68.868 0.039 0.000 0.916 393 T HN 1.087 nan 8.240 nan 0.000 0.529 394 V N 5.330 125.231 119.914 -0.021 0.000 2.350 394 V HA 0.308 4.422 4.120 -0.011 0.000 0.285 394 V C 0.071 176.171 176.094 0.011 0.000 1.014 394 V CA -0.712 61.575 62.300 -0.021 0.000 0.831 394 V CB 1.232 33.035 31.823 -0.033 0.000 1.000 394 V HN 0.909 nan 8.190 nan 0.000 0.433 395 M N 4.749 124.367 119.600 0.031 0.000 2.497 395 M HA 0.380 4.853 4.480 -0.011 0.000 0.336 395 M C 0.948 177.301 176.300 0.088 0.000 1.378 395 M CA 0.234 55.568 55.300 0.056 0.000 1.375 395 M CB 0.387 33.026 32.600 0.065 0.000 1.337 395 M HN 0.784 nan 8.290 nan 0.000 0.461 396 G N 0.958 109.804 108.800 0.077 0.000 2.543 396 G HA2 0.546 4.499 3.960 -0.011 0.000 0.267 396 G HA3 0.546 4.499 3.960 -0.011 0.000 0.267 396 G C 0.892 175.861 174.900 0.115 0.000 1.406 396 G CA -0.047 45.106 45.100 0.089 0.000 1.048 396 G HN 0.687 nan 8.290 nan 0.000 0.548 397 A N -1.280 121.616 122.820 0.128 0.000 1.927 397 A HA -0.110 4.203 4.320 -0.011 0.000 0.220 397 A C 2.555 180.223 177.584 0.141 0.000 1.185 397 A CA 2.390 54.525 52.037 0.162 0.000 0.639 397 A CB -0.934 18.207 19.000 0.235 0.000 0.820 397 A HN 0.619 nan 8.150 nan 0.000 0.451 398 V N 0.163 120.146 119.914 0.115 0.000 2.380 398 V HA -0.290 3.823 4.120 -0.011 0.000 0.251 398 V C 2.370 178.538 176.094 0.124 0.000 1.063 398 V CA 2.013 64.376 62.300 0.105 0.000 1.055 398 V CB -0.574 31.297 31.823 0.081 0.000 0.657 398 V HN 0.557 nan 8.190 nan 0.000 0.455 399 I N -1.151 119.508 120.570 0.147 0.000 2.429 399 I HA -0.092 4.072 4.170 -0.011 0.000 0.247 399 I C 2.332 178.651 176.117 0.336 0.000 1.099 399 I CA 1.517 62.949 61.300 0.221 0.000 1.422 399 I CB -0.776 37.321 38.000 0.162 0.000 1.112 399 I HN 0.301 nan 8.210 nan 0.000 0.430 400 M N 0.201 119.957 119.600 0.261 0.000 2.296 400 M HA -0.165 4.308 4.480 -0.011 0.000 0.265 400 M C 1.836 178.246 176.300 0.182 0.000 1.064 400 M CA 1.444 56.906 55.300 0.271 0.000 1.109 400 M CB -0.422 32.270 32.600 0.153 0.000 1.396 400 M HN 0.187 nan 8.290 nan 0.000 0.430 401 E N 0.089 120.349 120.200 0.100 0.000 2.338 401 E HA -0.096 4.247 4.350 -0.011 0.000 0.197 401 E C 1.978 178.528 176.600 -0.084 0.000 1.007 401 E CA 0.745 57.163 56.400 0.031 0.000 0.849 401 E CB -0.184 29.557 29.700 0.069 0.000 0.774 401 E HN 0.616 nan 8.360 nan 0.000 0.506 402 G N 0.013 108.635 108.800 -0.296 0.000 2.650 402 G HA2 0.007 3.960 3.960 -0.011 0.000 0.214 402 G HA3 0.007 3.960 3.960 -0.011 0.000 0.214 402 G C 0.208 174.447 174.900 -1.100 0.000 1.136 402 G CA 0.207 44.755 45.100 -0.920 0.000 0.789 402 G HN 0.023 nan 8.290 nan 0.000 0.536 403 F N -3.036 116.951 119.950 0.061 0.000 2.664 403 F HA 0.477 4.998 4.527 -0.009 0.000 0.317 403 F C -1.128 174.738 175.800 0.110 0.000 1.108 403 F CA -1.723 56.328 58.000 0.085 0.000 0.957 403 F CB 1.369 40.465 39.000 0.159 0.000 1.365 403 F HN -0.147 nan 8.300 nan 0.000 0.475 404 Y N 2.154 122.533 120.300 0.132 0.000 2.353 404 Y HA 0.665 5.207 4.550 -0.013 0.000 0.340 404 Y C -1.001 174.758 175.900 -0.235 0.000 0.972 404 Y CA -1.514 56.555 58.100 -0.051 0.000 1.157 404 Y CB 0.828 39.250 38.460 -0.062 0.000 1.157 404 Y HN 0.293 nan 8.280 nan 0.000 0.495 405 V N 7.417 126.997 119.914 -0.558 0.000 2.357 405 V HA 0.363 4.476 4.120 -0.011 0.000 0.284 405 V C -0.574 174.937 176.094 -0.973 0.000 1.018 405 V CA -0.996 60.777 62.300 -0.879 0.000 0.841 405 V CB 1.255 32.637 31.823 -0.736 0.000 0.991 405 V HN 0.534 nan 8.190 nan 0.000 0.437 406 V N 5.632 124.905 119.914 -1.069 0.000 2.350 406 V HA 0.406 4.519 4.120 -0.011 0.000 0.276 406 V C -0.412 175.176 176.094 -0.843 0.000 1.028 406 V CA -0.316 61.493 62.300 -0.819 0.000 0.860 406 V CB 1.023 32.469 31.823 -0.628 0.000 0.990 406 V HN 0.697 nan 8.190 nan 0.000 0.453 407 F N 2.938 122.354 119.950 -0.890 0.000 2.451 407 F HA 0.285 4.804 4.527 -0.013 0.000 0.356 407 F C 0.813 176.241 175.800 -0.619 0.000 1.178 407 F CA -0.688 56.735 58.000 -0.962 0.000 1.210 407 F CB 0.308 38.214 39.000 -1.823 0.000 1.504 407 F HN 0.432 nan 8.300 nan 0.000 0.598 408 D N 2.815 123.083 120.400 -0.220 0.000 2.517 408 D HA 0.102 4.735 4.640 -0.011 0.000 0.220 408 D C 1.400 177.707 176.300 0.011 0.000 1.158 408 D CA 0.069 54.013 54.000 -0.095 0.000 0.992 408 D CB 0.257 41.003 40.800 -0.091 0.000 1.058 408 D HN 0.433 nan 8.370 nan 0.000 0.516 409 R N 1.602 122.147 120.500 0.074 0.000 2.120 409 R HA -0.071 4.262 4.340 -0.011 0.000 0.234 409 R C 2.037 178.440 176.300 0.172 0.000 1.123 409 R CA 1.324 57.559 56.100 0.225 0.000 0.975 409 R CB 0.030 30.499 30.300 0.282 0.000 0.866 409 R HN 0.347 nan 8.270 nan 0.000 0.446 410 A N 0.890 123.779 122.820 0.115 0.000 2.015 410 A HA -0.101 4.213 4.320 -0.011 0.000 0.219 410 A C 1.660 179.266 177.584 0.037 0.000 1.163 410 A CA 1.103 53.189 52.037 0.083 0.000 0.646 410 A CB -0.052 18.990 19.000 0.070 0.000 0.806 410 A HN 0.197 nan 8.150 nan 0.000 0.448 411 R N -1.338 119.165 120.500 0.004 0.000 2.543 411 R HA 0.197 4.530 4.340 -0.011 0.000 0.323 411 R C -0.537 175.753 176.300 -0.016 0.000 1.002 411 R CA -0.200 55.878 56.100 -0.038 0.000 1.106 411 R CB 0.248 30.474 30.300 -0.123 0.000 1.280 411 R HN 0.345 nan 8.270 nan 0.000 0.549 412 K N 1.828 122.254 120.400 0.043 0.000 3.419 412 K HA -0.236 4.077 4.320 -0.011 0.000 0.272 412 K C -0.747 175.900 176.600 0.077 0.000 0.973 412 K CA 1.007 57.342 56.287 0.080 0.000 0.749 412 K CB -1.097 31.431 32.500 0.047 0.000 1.403 412 K HN 0.479 nan 8.250 nan 0.000 0.456 413 R N -0.803 119.739 120.500 0.069 0.000 2.692 413 R HA 0.626 4.959 4.340 -0.011 0.000 0.269 413 R C -1.112 175.219 176.300 0.052 0.000 1.030 413 R CA -1.126 55.024 56.100 0.084 0.000 0.882 413 R CB 1.274 31.597 30.300 0.038 0.000 1.250 413 R HN 0.063 nan 8.270 nan 0.000 0.465 414 I N 1.492 122.090 120.570 0.046 0.000 2.418 414 I HA 0.419 4.582 4.170 -0.011 0.000 0.287 414 I C 0.172 176.139 176.117 -0.250 0.000 1.008 414 I CA -0.898 60.242 61.300 -0.267 0.000 1.104 414 I CB 2.145 39.892 38.000 -0.422 0.000 1.264 414 I HN 0.875 nan 8.210 nan 0.000 0.438 415 G N 5.418 113.870 108.800 -0.580 0.000 2.389 415 G HA2 0.680 4.634 3.960 -0.011 0.000 0.317 415 G HA3 0.680 4.634 3.960 -0.011 0.000 0.317 415 G C -1.246 173.066 174.900 -0.980 0.000 1.137 415 G CA -0.205 44.269 45.100 -1.044 0.000 0.870 415 G HN 0.367 nan 8.290 nan 0.000 0.496 416 F N 0.397 119.969 119.950 -0.631 0.000 2.540 416 F HA 0.701 5.221 4.527 -0.012 0.000 0.317 416 F C 0.402 175.987 175.800 -0.358 0.000 1.104 416 F CA -0.444 57.296 58.000 -0.433 0.000 0.913 416 F CB 2.759 41.563 39.000 -0.326 0.000 1.170 416 F HN 0.723 nan 8.300 nan 0.000 0.450 417 A N 1.598 124.399 122.820 -0.032 0.000 2.587 417 A HA 0.748 5.062 4.320 -0.011 0.000 0.293 417 A C -1.412 176.364 177.584 0.321 0.000 1.087 417 A CA -0.842 51.246 52.037 0.085 0.000 0.692 417 A CB 1.143 20.062 19.000 -0.135 0.000 1.291 417 A HN 0.445 nan 8.150 nan 0.000 0.407 418 V N 1.749 121.853 119.914 0.316 0.000 2.540 418 V HA 0.219 4.333 4.120 -0.011 0.000 0.297 418 V C 1.201 177.429 176.094 0.222 0.000 1.024 418 V CA 0.526 62.962 62.300 0.225 0.000 1.105 418 V CB 0.983 32.867 31.823 0.101 0.000 0.938 418 V HN 0.920 nan 8.190 nan 0.000 0.482 419 S N 4.164 119.953 115.700 0.148 0.000 2.565 419 S HA 0.394 4.857 4.470 -0.011 0.000 0.276 419 S C 1.307 175.995 174.600 0.147 0.000 1.326 419 S CA -0.133 58.161 58.200 0.158 0.000 1.045 419 S CB 1.316 64.585 63.200 0.114 0.000 0.918 419 S HN 0.994 nan 8.310 nan 0.000 0.505 420 A N 2.949 125.809 122.820 0.068 0.000 2.172 420 A HA -0.023 4.291 4.320 -0.011 0.000 0.216 420 A C 1.926 179.519 177.584 0.016 0.000 1.154 420 A CA 1.277 53.331 52.037 0.028 0.000 0.701 420 A CB -1.122 17.861 19.000 -0.028 0.000 0.789 420 A HN 1.224 nan 8.150 nan 0.000 0.465 421 c N -1.467 117.149 118.600 0.027 0.000 3.183 421 c HA 0.307 4.870 4.570 -0.011 0.000 0.285 421 c C 0.968 175.050 174.090 -0.014 0.000 1.313 421 c CA -0.092 56.235 56.329 -0.004 0.000 1.711 421 c CB -1.662 40.848 42.510 0.000 0.000 2.135 421 c HN 0.690 nan 8.230 nan 0.000 0.651 422 H N 1.529 120.570 119.070 -0.047 0.000 2.964 422 H HA 0.388 4.937 4.556 -0.011 0.000 0.328 422 H C -0.671 174.656 175.328 -0.002 0.000 1.030 422 H CA 0.350 56.346 56.048 -0.086 0.000 1.445 422 H CB 0.713 30.350 29.762 -0.209 0.000 1.449 422 H HN 0.215 nan 8.280 nan 0.000 0.581 423 V N 6.392 126.232 119.914 -0.123 0.000 2.555 423 V HA 0.215 4.328 4.120 -0.011 0.000 0.286 423 V C 0.255 176.267 176.094 -0.137 0.000 1.044 423 V CA 0.450 62.648 62.300 -0.171 0.000 1.026 423 V CB -0.064 31.665 31.823 -0.157 0.000 0.981 423 V HN 1.113 nan 8.190 nan 0.000 0.480 424 H N 1.548 120.398 119.070 -0.367 0.000 2.863 424 H HA 0.714 5.262 4.556 -0.014 0.000 0.274 424 H C -1.233 173.945 175.328 -0.251 0.000 1.457 424 H CA -0.872 54.998 56.048 -0.295 0.000 1.151 424 H CB 1.192 30.845 29.762 -0.182 0.000 1.844 424 H HN 0.578 nan 8.280 nan 0.000 0.562 425 D N -1.370 118.891 120.400 -0.232 0.000 2.712 425 D HA 0.223 4.856 4.640 -0.011 0.000 0.252 425 D C 0.141 176.395 176.300 -0.076 0.000 1.123 425 D CA -0.827 53.052 54.000 -0.201 0.000 1.109 425 D CB 0.732 41.492 40.800 -0.067 0.000 1.313 425 D HN 0.553 nan 8.370 nan 0.000 0.629 426 E N -1.221 118.953 120.200 -0.044 0.000 2.403 426 E HA 0.197 4.540 4.350 -0.011 0.000 0.188 426 E C -0.151 176.265 176.600 -0.306 0.000 1.056 426 E CA -0.056 56.255 56.400 -0.147 0.000 0.892 426 E CB -0.050 29.522 29.700 -0.214 0.000 1.049 426 E HN 0.448 nan 8.360 nan 0.000 0.465 427 F N -0.805 119.170 119.950 0.042 0.000 2.834 427 F HA 0.270 4.789 4.527 -0.012 0.000 0.332 427 F C 0.744 176.582 175.800 0.064 0.000 1.056 427 F CA -0.066 57.964 58.000 0.050 0.000 1.178 427 F CB 0.901 39.929 39.000 0.047 0.000 1.037 427 F HN -0.263 nan 8.300 nan 0.000 0.580 428 R N -0.980 119.657 120.500 0.228 0.000 2.808 428 R HA 0.661 4.994 4.340 -0.011 0.000 0.272 428 R C -0.994 175.413 176.300 0.179 0.000 0.995 428 R CA -0.663 55.539 56.100 0.169 0.000 0.917 428 R CB 2.195 32.580 30.300 0.142 0.000 1.217 428 R HN -0.192 nan 8.270 nan 0.000 0.471 429 T N -0.239 114.378 114.554 0.105 0.000 2.923 429 T HA 0.626 4.970 4.350 -0.011 0.000 0.311 429 T C -1.106 173.573 174.700 -0.034 0.000 1.183 429 T CA -0.444 61.688 62.100 0.053 0.000 1.020 429 T CB 1.423 70.243 68.868 -0.080 0.000 1.165 429 T HN 0.687 nan 8.240 nan 0.000 0.482 430 A N 2.040 124.740 122.820 -0.200 0.000 2.466 430 A HA 0.716 5.029 4.320 -0.011 0.000 0.238 430 A C 0.483 177.911 177.584 -0.259 0.000 1.074 430 A CA 0.273 52.063 52.037 -0.412 0.000 0.774 430 A CB -0.371 18.025 19.000 -1.006 0.000 1.015 430 A HN 1.539 nan 8.150 nan 0.000 0.498 431 A N 0.645 123.463 122.820 -0.003 0.000 2.572 431 A HA 0.652 4.965 4.320 -0.011 0.000 0.295 431 A C -1.169 176.519 177.584 0.174 0.000 1.072 431 A CA -0.424 51.655 52.037 0.070 0.000 0.691 431 A CB 1.534 20.546 19.000 0.020 0.000 1.291 431 A HN 1.361 nan 8.150 nan 0.000 0.404 432 V N 1.579 121.563 119.914 0.116 0.000 2.483 432 V HA 0.599 4.712 4.120 -0.011 0.000 0.297 432 V C -0.564 175.515 176.094 -0.026 0.000 1.027 432 V CA -0.284 62.032 62.300 0.027 0.000 0.855 432 V CB 1.278 33.154 31.823 0.087 0.000 0.995 432 V HN 0.952 nan 8.190 nan 0.000 0.424 433 E N 2.481 122.589 120.200 -0.153 0.000 2.321 433 E HA 0.790 5.133 4.350 -0.011 0.000 0.278 433 E C -0.207 176.175 176.600 -0.363 0.000 0.902 433 E CA -0.645 55.657 56.400 -0.164 0.000 0.758 433 E CB 2.807 32.545 29.700 0.064 0.000 1.213 433 E HN 0.900 nan 8.360 nan 0.000 0.426 434 G N 1.876 110.227 108.800 -0.748 0.000 2.559 434 G HA2 0.559 4.512 3.960 -0.011 0.000 0.291 434 G HA3 0.559 4.512 3.960 -0.011 0.000 0.291 434 G C -3.052 171.463 174.900 -0.643 0.000 1.424 434 G CA -0.916 43.549 45.100 -1.057 0.000 0.786 434 G HN 0.287 nan 8.290 nan 0.000 0.485 435 P HA 0.728 nan 4.420 nan 0.000 0.282 435 P C -1.381 175.595 177.300 -0.540 0.000 1.259 435 P CA -0.588 62.319 63.100 -0.321 0.000 0.826 435 P CB 0.857 32.580 31.700 0.037 0.000 1.064 436 F N -0.551 119.392 119.950 -0.012 0.000 2.529 436 F HA 0.344 4.864 4.527 -0.012 0.000 0.320 436 F C 0.094 175.915 175.800 0.034 0.000 1.118 436 F CA -0.929 57.093 58.000 0.037 0.000 0.915 436 F CB 1.623 40.699 39.000 0.126 0.000 1.161 436 F HN -0.060 nan 8.300 nan 0.000 0.445 437 V N 2.230 122.239 119.914 0.157 0.000 2.785 437 V HA 0.887 5.001 4.120 -0.011 0.000 0.300 437 V C 0.448 176.587 176.094 0.074 0.000 1.062 437 V CA 0.223 62.582 62.300 0.098 0.000 1.029 437 V CB 1.111 32.970 31.823 0.060 0.000 1.024 437 V HN 1.042 nan 8.190 nan 0.000 0.477 444 c N 0.441 119.060 118.600 0.031 0.000 2.673 444 c HA 0.482 5.045 4.570 -0.011 0.000 0.264 444 c C 1.391 175.515 174.090 0.056 0.000 1.304 444 c CA 0.175 56.527 56.329 0.038 0.000 1.727 444 c CB -0.728 41.818 42.510 0.060 0.000 1.932 444 c HN 0.534 nan 8.230 nan 0.000 0.563 445 G N -0.806 108.029 108.800 0.059 0.000 2.432 445 G HA2 0.387 4.340 3.960 -0.011 0.000 0.239 445 G HA3 0.387 4.340 3.960 -0.011 0.000 0.239 445 G C 0.268 175.210 174.900 0.071 0.000 1.291 445 G CA 0.785 45.928 45.100 0.072 0.000 0.863 445 G HN 0.561 nan 8.290 nan 0.000 0.560 446 Y N 0.600 120.956 120.300 0.093 0.000 2.893 446 Y HA 0.541 5.084 4.550 -0.011 0.000 0.195 446 Y C 1.868 177.825 175.900 0.094 0.000 0.964 446 Y CA 0.767 58.931 58.100 0.105 0.000 1.596 446 Y CB -0.921 37.633 38.460 0.158 0.000 1.247 446 Y HN 1.039 nan 8.280 nan 0.000 0.464 447 N N 0.000 118.763 118.700 0.105 0.000 1.763 447 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 447 N CA 0.000 53.099 53.050 0.082 0.000 0.885 447 N CB 0.000 38.554 38.487 0.111 0.000 1.341 447 N HN 0.000 nan 8.380 nan 0.000 0.667