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 3l38_1_A DATA FIRST_RESID 60 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYXXXKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GXXXXXXEVL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PXXXXXXXXX XcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL XXXDcG 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 0.000 174.617 174.600 0.028 0.000 1.055 60 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 60 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 61 F N 2.124 122.115 119.950 0.068 0.000 2.408 61 F HA -0.071 4.451 4.527 -0.009 0.000 0.300 61 F C 2.671 178.511 175.800 0.066 0.000 1.090 61 F CA 1.524 59.572 58.000 0.079 0.000 1.427 61 F CB -1.003 38.054 39.000 0.096 0.000 1.070 61 F HN 0.648 nan 8.300 nan 0.000 0.549 62 V N -1.179 118.854 119.914 0.199 0.000 2.453 62 V HA -0.267 3.848 4.120 -0.008 0.000 0.252 62 V C 1.686 177.853 176.094 0.121 0.000 1.068 62 V CA 2.030 64.407 62.300 0.127 0.000 1.070 62 V CB -1.034 30.834 31.823 0.074 0.000 0.664 62 V HN 0.375 nan 8.190 nan 0.000 0.461 63 E N -0.018 120.265 120.200 0.138 0.000 2.427 63 E HA 0.078 4.423 4.350 -0.008 0.000 0.196 63 E C 1.924 178.627 176.600 0.171 0.000 1.028 63 E CA 0.924 57.411 56.400 0.145 0.000 0.864 63 E CB -0.090 29.693 29.700 0.138 0.000 0.813 63 E HN 0.635 nan 8.360 nan 0.000 0.514 64 M N 0.552 120.256 119.600 0.173 0.000 2.465 64 M HA 0.077 4.552 4.480 -0.008 0.000 0.249 64 M C 0.443 176.801 176.300 0.097 0.000 1.130 64 M CA 0.014 55.405 55.300 0.152 0.000 1.067 64 M CB 0.863 33.563 32.600 0.166 0.000 1.394 64 M HN -0.183 nan 8.290 nan 0.000 0.483 65 V N 2.552 122.518 119.914 0.087 0.000 2.617 65 V HA -0.124 3.991 4.120 -0.008 0.000 0.304 65 V C 0.648 176.750 176.094 0.012 0.000 1.040 65 V CA 0.964 63.291 62.300 0.046 0.000 1.149 65 V CB 0.245 32.092 31.823 0.040 0.000 0.914 65 V HN 0.590 nan 8.190 nan 0.000 0.487 66 D N 2.986 123.386 120.400 0.000 0.000 3.012 66 D HA -0.192 4.443 4.640 -0.008 0.000 0.222 66 D C 0.998 177.270 176.300 -0.047 0.000 1.167 66 D CA 1.115 55.102 54.000 -0.021 0.000 0.854 66 D CB -0.780 40.002 40.800 -0.029 0.000 1.107 66 D HN 0.896 nan 8.370 nan 0.000 0.421 67 N N -0.144 118.541 118.700 -0.025 0.000 2.449 67 N HA 0.046 4.782 4.740 -0.008 0.000 0.191 67 N C -0.132 175.367 175.510 -0.019 0.000 1.161 67 N CA 0.175 53.210 53.050 -0.025 0.000 0.863 67 N CB 0.087 38.610 38.487 0.061 0.000 0.980 67 N HN 0.257 nan 8.380 nan 0.000 0.458 68 L N 0.591 121.792 121.223 -0.037 0.000 2.346 68 L HA 0.560 4.895 4.340 -0.008 0.000 0.276 68 L C -0.056 176.745 176.870 -0.117 0.000 1.006 68 L CA -0.419 54.386 54.840 -0.058 0.000 0.817 68 L CB 1.833 43.890 42.059 -0.004 0.000 1.272 68 L HN 0.000 nan 8.230 nan 0.000 0.421 69 R N 0.999 121.267 120.500 -0.386 0.000 2.855 69 R HA 0.940 5.275 4.340 -0.008 0.000 0.266 69 R C -0.641 175.108 176.300 -0.918 0.000 1.034 69 R CA -0.817 54.971 56.100 -0.520 0.000 0.944 69 R CB 2.114 32.149 30.300 -0.442 0.000 1.219 69 R HN 0.769 nan 8.270 nan 0.000 0.474 70 G N 0.545 109.040 108.800 -0.508 0.000 2.356 70 G HA2 0.277 4.232 3.960 -0.008 0.000 0.294 70 G HA3 0.277 4.232 3.960 -0.008 0.000 0.294 70 G C -1.676 173.163 174.900 -0.102 0.000 1.423 70 G CA -0.650 44.300 45.100 -0.250 0.000 0.806 70 G HN 0.120 nan 8.290 nan 0.000 0.527 71 K N 0.611 121.005 120.400 -0.009 0.000 2.164 71 K HA 0.586 4.901 4.320 -0.008 0.000 0.258 71 K C 0.373 176.922 176.600 -0.085 0.000 0.951 71 K CA -0.579 55.688 56.287 -0.033 0.000 0.844 71 K CB 1.750 34.253 32.500 0.006 0.000 1.099 71 K HN 0.565 nan 8.250 nan 0.000 0.435 72 S N 0.784 116.438 115.700 -0.076 0.000 2.673 72 S HA 0.138 4.603 4.470 -0.008 0.000 0.308 72 S C 1.201 175.782 174.600 -0.030 0.000 1.246 72 S CA 1.566 59.730 58.200 -0.061 0.000 1.077 72 S CB -0.513 62.678 63.200 -0.015 0.000 0.814 72 S HN 0.827 nan 8.310 nan 0.000 0.503 73 G N 4.143 112.928 108.800 -0.025 0.000 2.199 73 G HA2 -0.249 3.707 3.960 -0.008 0.000 0.254 73 G HA3 -0.249 3.707 3.960 -0.008 0.000 0.254 73 G C 0.463 175.376 174.900 0.022 0.000 0.982 73 G CA 0.623 45.727 45.100 0.007 0.000 0.632 73 G HN 0.721 nan 8.290 nan 0.000 0.529 74 Q N -0.095 119.719 119.800 0.024 0.000 2.194 74 Q HA 0.472 4.807 4.340 -0.008 0.000 0.214 74 Q C 1.095 177.230 176.000 0.226 0.000 0.838 74 Q CA 0.320 56.194 55.803 0.118 0.000 0.972 74 Q CB 1.344 30.134 28.738 0.087 0.000 1.131 74 Q HN 1.675 nan 8.270 nan 0.000 0.498 75 G N 0.712 109.540 108.800 0.045 0.000 2.707 75 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.686 75 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.686 75 G C -1.282 173.558 174.900 -0.101 0.000 1.315 75 G CA -0.970 44.135 45.100 0.007 0.000 0.832 75 G HN 0.161 nan 8.290 nan 0.000 0.573 76 Y N 0.183 120.456 120.300 -0.044 0.000 2.330 76 Y HA 0.631 5.166 4.550 -0.025 0.000 0.336 76 Y C 0.754 176.590 175.900 -0.107 0.000 1.036 76 Y CA -0.194 57.839 58.100 -0.112 0.000 1.125 76 Y CB 1.493 39.880 38.460 -0.122 0.000 1.194 76 Y HN 0.735 nan 8.280 nan 0.000 0.469 77 Y N 0.547 120.892 120.300 0.076 0.000 2.485 77 Y HA 0.789 5.347 4.550 0.013 0.000 0.345 77 Y C -1.231 174.695 175.900 0.044 0.000 0.998 77 Y CA -1.678 56.429 58.100 0.012 0.000 1.059 77 Y CB 0.905 39.415 38.460 0.085 0.000 1.234 77 Y HN 0.414 nan 8.280 nan 0.000 0.461 78 V N 2.418 122.434 119.914 0.171 0.000 2.732 78 V HA 0.356 4.472 4.120 -0.008 0.000 0.310 78 V C -0.432 175.781 176.094 0.197 0.000 1.053 78 V CA -0.826 61.548 62.300 0.125 0.000 0.957 78 V CB 1.671 33.507 31.823 0.022 0.000 1.018 78 V HN 0.997 nan 8.190 nan 0.000 0.452 79 E N 5.302 125.623 120.200 0.201 0.000 2.316 79 E HA 0.421 4.766 4.350 -0.008 0.000 0.275 79 E C -0.765 175.895 176.600 0.101 0.000 1.029 79 E CA -0.173 56.336 56.400 0.182 0.000 0.871 79 E CB 0.768 30.601 29.700 0.221 0.000 1.022 79 E HN 0.695 nan 8.360 nan 0.000 0.418 80 M N 2.226 121.868 119.600 0.070 0.000 2.658 80 M HA 0.337 4.812 4.480 -0.008 0.000 0.295 80 M C -0.632 175.692 176.300 0.040 0.000 1.248 80 M CA -0.972 54.340 55.300 0.019 0.000 0.843 80 M CB 2.479 35.056 32.600 -0.038 0.000 1.749 80 M HN 0.562 nan 8.290 nan 0.000 0.464 81 T N -0.796 113.774 114.554 0.026 0.000 2.887 81 T HA 0.827 5.172 4.350 -0.008 0.000 0.288 81 T C -0.954 173.774 174.700 0.046 0.000 1.021 81 T CA -0.754 61.369 62.100 0.039 0.000 1.000 81 T CB 1.613 70.501 68.868 0.033 0.000 1.034 81 T HN 0.429 nan 8.240 nan 0.000 0.467 82 V N 2.123 122.062 119.914 0.042 0.000 2.638 82 V HA 0.849 4.964 4.120 -0.008 0.000 0.306 82 V C 0.841 176.991 176.094 0.095 0.000 1.052 82 V CA 0.477 62.785 62.300 0.013 0.000 0.885 82 V CB 0.926 32.619 31.823 -0.217 0.000 0.999 82 V HN 1.670 nan 8.190 nan 0.000 0.424 83 G N 4.382 113.267 108.800 0.141 0.000 2.698 83 G HA2 0.001 3.957 3.960 -0.008 0.000 0.225 83 G HA3 0.001 3.957 3.960 -0.008 0.000 0.225 83 G C -0.430 174.553 174.900 0.139 0.000 1.345 83 G CA -0.223 45.003 45.100 0.211 0.000 0.871 83 G HN 1.112 nan 8.290 nan 0.000 0.540 84 S N 1.709 117.488 115.700 0.131 0.000 2.720 84 S HA 0.657 5.122 4.470 -0.008 0.000 0.278 84 S C -2.632 172.011 174.600 0.073 0.000 1.172 84 S CA -0.542 57.711 58.200 0.088 0.000 1.019 84 S CB 2.573 65.821 63.200 0.079 0.000 1.049 84 S HN 0.688 nan 8.310 nan 0.000 0.483 85 P HA 0.247 nan 4.420 nan 0.000 0.271 85 P C -2.745 174.590 177.300 0.058 0.000 1.233 85 P CA -1.257 61.872 63.100 0.047 0.000 0.789 85 P CB -0.515 31.204 31.700 0.032 0.000 0.951 86 P HA 0.069 nan 4.420 nan 0.000 0.265 86 P C -0.735 176.597 177.300 0.053 0.000 1.222 86 P CA 0.449 63.581 63.100 0.053 0.000 0.767 86 P CB 0.026 31.748 31.700 0.036 0.000 0.801 87 Q N 1.922 121.766 119.800 0.074 0.000 2.349 87 Q HA 0.229 4.564 4.340 -0.008 0.000 0.254 87 Q C -0.012 176.022 176.000 0.057 0.000 0.980 87 Q CA -0.256 55.587 55.803 0.068 0.000 0.924 87 Q CB 0.483 29.292 28.738 0.118 0.000 1.209 87 Q HN 0.364 nan 8.270 nan 0.000 0.445 88 T N 3.990 118.569 114.554 0.042 0.000 2.870 88 T HA 0.414 4.759 4.350 -0.008 0.000 0.300 88 T C -0.097 174.632 174.700 0.048 0.000 0.989 88 T CA 0.003 62.130 62.100 0.046 0.000 1.139 88 T CB 0.243 69.138 68.868 0.045 0.000 0.920 88 T HN 0.354 nan 8.240 nan 0.000 0.537 89 L N 3.038 124.297 121.223 0.060 0.000 2.466 89 L HA 0.457 4.793 4.340 -0.008 0.000 0.258 89 L C -0.571 176.347 176.870 0.079 0.000 0.973 89 L CA -1.290 53.587 54.840 0.062 0.000 0.826 89 L CB 2.135 44.235 42.059 0.068 0.000 1.372 89 L HN 0.423 nan 8.230 nan 0.000 0.409 90 N N 2.722 121.454 118.700 0.052 0.000 2.434 90 N HA 0.505 5.240 4.740 -0.008 0.000 0.272 90 N C -1.015 174.577 175.510 0.137 0.000 1.040 90 N CA -0.289 52.799 53.050 0.063 0.000 0.956 90 N CB 1.672 39.998 38.487 -0.269 0.000 1.108 90 N HN 0.303 nan 8.380 nan 0.000 0.481 91 I N 2.727 123.400 120.570 0.172 0.000 2.418 91 I HA 0.198 4.363 4.170 -0.008 0.000 0.287 91 I C 0.024 176.126 176.117 -0.025 0.000 1.008 91 I CA -0.956 60.402 61.300 0.097 0.000 1.104 91 I CB 1.382 39.446 38.000 0.106 0.000 1.264 91 I HN 0.298 nan 8.210 nan 0.000 0.438 92 L N 7.988 129.012 121.223 -0.332 0.000 2.559 92 L HA 0.054 4.389 4.340 -0.008 0.000 0.274 92 L C -0.112 176.565 176.870 -0.322 0.000 1.205 92 L CA 0.554 55.054 54.840 -0.566 0.000 0.907 92 L CB 0.493 41.776 42.059 -1.294 0.000 1.153 92 L HN 0.334 nan 8.230 nan 0.000 0.490 93 V N 5.416 125.201 119.914 -0.215 0.000 2.405 93 V HA 0.205 4.321 4.120 -0.008 0.000 0.264 93 V C -0.178 175.788 176.094 -0.213 0.000 1.048 93 V CA -0.208 61.963 62.300 -0.215 0.000 0.966 93 V CB 0.727 32.440 31.823 -0.184 0.000 1.015 93 V HN 0.782 nan 8.190 nan 0.000 0.477 94 D N 3.364 123.631 120.400 -0.222 0.000 2.440 94 D HA 0.221 4.856 4.640 -0.008 0.000 0.252 94 D C 1.092 177.320 176.300 -0.120 0.000 1.180 94 D CA -0.231 53.671 54.000 -0.163 0.000 0.894 94 D CB 1.775 42.471 40.800 -0.172 0.000 1.111 94 D HN 0.572 nan 8.370 nan 0.000 0.544 95 T N -0.174 114.323 114.554 -0.095 0.000 3.160 95 T HA 0.140 4.485 4.350 -0.008 0.000 0.257 95 T C 1.471 176.282 174.700 0.186 0.000 1.147 95 T CA 0.327 62.434 62.100 0.011 0.000 1.064 95 T CB 0.185 68.971 68.868 -0.138 0.000 0.949 95 T HN 0.294 nan 8.240 nan 0.000 0.526 96 G N 0.782 109.647 108.800 0.108 0.000 3.233 96 G HA2 0.451 4.406 3.960 -0.008 0.000 0.234 96 G HA3 0.451 4.406 3.960 -0.008 0.000 0.234 96 G C 0.271 175.260 174.900 0.148 0.000 1.137 96 G CA 0.111 45.318 45.100 0.177 0.000 0.763 96 G HN 0.775 nan 8.290 nan 0.000 0.549 97 S N -2.058 113.669 115.700 0.044 0.000 2.656 97 S HA 0.639 5.104 4.470 -0.008 0.000 0.273 97 S C -0.092 174.496 174.600 -0.020 0.000 1.168 97 S CA -0.252 57.950 58.200 0.003 0.000 0.817 97 S CB 1.729 64.950 63.200 0.034 0.000 1.146 97 S HN -0.069 nan 8.310 nan 0.000 0.475 98 S N 0.124 115.826 115.700 0.004 0.000 2.847 98 S HA 0.380 4.845 4.470 -0.008 0.000 0.254 98 S C -0.548 174.107 174.600 0.091 0.000 1.039 98 S CA -0.422 57.791 58.200 0.021 0.000 1.113 98 S CB -0.310 62.889 63.200 -0.003 0.000 1.092 98 S HN 0.682 nan 8.310 nan 0.000 0.620 99 N N 1.273 120.043 118.700 0.116 0.000 2.430 99 N HA 0.422 5.157 4.740 -0.008 0.000 0.292 99 N C -1.256 174.355 175.510 0.169 0.000 1.051 99 N CA -0.450 52.699 53.050 0.165 0.000 0.917 99 N CB 0.656 39.279 38.487 0.225 0.000 1.164 99 N HN 0.094 nan 8.380 nan 0.000 0.484 100 F N 2.751 122.712 119.950 0.019 0.000 2.405 100 F HA 0.553 5.073 4.527 -0.011 0.000 0.358 100 F C -0.376 175.384 175.800 -0.067 0.000 1.151 100 F CA -1.534 56.437 58.000 -0.048 0.000 1.161 100 F CB -0.567 38.426 39.000 -0.012 0.000 1.245 100 F HN 0.438 nan 8.300 nan 0.000 0.545 101 A N 6.151 128.772 122.820 -0.332 0.000 2.319 101 A HA 0.770 5.085 4.320 -0.008 0.000 0.310 101 A C -1.587 175.735 177.584 -0.437 0.000 1.152 101 A CA -0.578 51.158 52.037 -0.501 0.000 0.783 101 A CB 1.104 19.565 19.000 -0.899 0.000 1.184 101 A HN 0.448 nan 8.150 nan 0.000 0.474 102 V N 1.716 121.422 119.914 -0.346 0.000 2.709 102 V HA 0.630 4.745 4.120 -0.008 0.000 0.308 102 V C 0.958 177.129 176.094 0.128 0.000 1.062 102 V CA -0.434 61.788 62.300 -0.129 0.000 0.901 102 V CB 1.812 33.444 31.823 -0.319 0.000 1.003 102 V HN 1.238 nan 8.190 nan 0.000 0.425 103 G N 2.597 111.602 108.800 0.342 0.000 2.225 103 G HA2 0.386 4.341 3.960 -0.008 0.000 0.245 103 G HA3 0.386 4.341 3.960 -0.008 0.000 0.245 103 G C 0.486 175.538 174.900 0.253 0.000 1.249 103 G CA 0.588 45.883 45.100 0.325 0.000 0.919 103 G HN 1.373 nan 8.290 nan 0.000 0.486 104 A N 1.556 124.493 122.820 0.195 0.000 2.624 104 A HA 0.783 5.098 4.320 -0.008 0.000 0.287 104 A C 0.642 178.245 177.584 0.033 0.000 1.087 104 A CA 0.755 52.920 52.037 0.212 0.000 0.964 104 A CB 0.175 19.261 19.000 0.142 0.000 1.231 104 A HN 1.944 nan 8.150 nan 0.000 0.551 105 A N 0.052 122.703 122.820 -0.282 0.000 2.594 105 A HA 0.762 5.077 4.320 -0.008 0.000 0.295 105 A C -3.324 173.735 177.584 -0.875 0.000 1.071 105 A CA -1.422 50.242 52.037 -0.622 0.000 0.685 105 A CB 0.643 19.508 19.000 -0.224 0.000 1.285 105 A HN 0.012 nan 8.150 nan 0.000 0.405 106 P HA 0.228 nan 4.420 nan 0.000 0.266 106 P C -0.768 176.400 177.300 -0.219 0.000 1.193 106 P CA 0.664 63.450 63.100 -0.523 0.000 0.770 106 P CB 0.196 31.723 31.700 -0.288 0.000 0.836 107 H N 2.971 121.886 119.070 -0.258 0.000 3.038 107 H HA 0.181 4.732 4.556 -0.008 0.000 0.362 107 H C -2.156 173.052 175.328 -0.200 0.000 1.167 107 H CA -1.790 54.125 56.048 -0.222 0.000 1.197 107 H CB 2.064 31.672 29.762 -0.256 0.000 1.840 107 H HN 0.135 nan 8.280 nan 0.000 0.540 108 P HA -0.131 nan 4.420 nan 0.000 0.217 108 P C 0.992 178.328 177.300 0.059 0.000 1.148 108 P CA 1.223 64.160 63.100 -0.271 0.000 0.834 108 P CB 0.032 31.409 31.700 -0.538 0.000 0.783 109 F N -1.749 118.303 119.950 0.170 0.000 2.765 109 F HA 0.202 4.726 4.527 -0.004 0.000 0.302 109 F C 1.227 176.824 175.800 -0.338 0.000 1.111 109 F CA -0.632 57.339 58.000 -0.049 0.000 1.359 109 F CB -0.757 38.256 39.000 0.023 0.000 1.097 109 F HN -0.159 nan 8.300 nan 0.000 0.577 110 L N -0.340 120.814 121.223 -0.114 0.000 2.282 110 L HA 0.287 4.622 4.340 -0.008 0.000 0.288 110 L C 0.842 177.658 176.870 -0.090 0.000 1.033 110 L CA -0.263 54.422 54.840 -0.257 0.000 0.807 110 L CB 1.396 43.278 42.059 -0.296 0.000 1.209 110 L HN 0.141 nan 8.230 nan 0.000 0.423 111 H N 1.931 120.985 119.070 -0.027 0.000 2.648 111 H HA 0.248 4.797 4.556 -0.012 0.000 0.265 111 H C -0.113 175.219 175.328 0.008 0.000 0.961 111 H CA -0.183 55.864 56.048 -0.002 0.000 1.185 111 H CB 0.656 30.404 29.762 -0.023 0.000 1.449 111 H HN 0.468 nan 8.280 nan 0.000 0.523 112 R N 0.377 120.933 120.500 0.094 0.000 2.808 112 R HA 0.404 4.739 4.340 -0.008 0.000 0.272 112 R C -1.717 174.652 176.300 0.115 0.000 0.995 112 R CA -1.076 55.049 56.100 0.042 0.000 0.917 112 R CB 2.065 32.364 30.300 -0.001 0.000 1.217 112 R HN 0.081 nan 8.270 nan 0.000 0.471 113 Y N -1.910 118.382 120.300 -0.013 0.000 2.609 113 Y HA 0.401 4.946 4.550 -0.009 0.000 0.336 113 Y C -1.330 174.614 175.900 0.074 0.000 1.129 113 Y CA -1.692 56.410 58.100 0.003 0.000 1.040 113 Y CB 0.649 39.088 38.460 -0.035 0.000 1.310 113 Y HN 0.551 nan 8.280 nan 0.000 0.460 114 Y N 3.054 123.411 120.300 0.096 0.000 2.544 114 Y HA 0.260 4.805 4.550 -0.008 0.000 0.330 114 Y C -0.514 175.405 175.900 0.032 0.000 1.136 114 Y CA -0.465 57.644 58.100 0.015 0.000 1.417 114 Y CB 0.752 39.219 38.460 0.012 0.000 1.229 114 Y HN 0.695 nan 8.280 nan 0.000 0.532 115 Q N 7.463 127.088 119.800 -0.291 0.000 2.462 115 Q HA 0.274 4.609 4.340 -0.008 0.000 0.247 115 Q C 0.885 176.527 176.000 -0.597 0.000 1.044 115 Q CA -0.512 55.067 55.803 -0.375 0.000 0.803 115 Q CB 1.182 29.768 28.738 -0.254 0.000 1.190 115 Q HN 0.825 nan 8.270 nan 0.000 0.507 116 R N 1.236 121.198 120.500 -0.896 0.000 2.091 116 R HA -0.214 4.121 4.340 -0.008 0.000 0.238 116 R C 2.195 178.196 176.300 -0.499 0.000 1.136 116 R CA 1.752 57.256 56.100 -0.993 0.000 0.959 116 R CB 0.060 29.551 30.300 -1.350 0.000 0.856 116 R HN 0.597 nan 8.270 nan 0.000 0.437 117 Q N 0.684 120.289 119.800 -0.325 0.000 2.364 117 Q HA -0.145 4.190 4.340 -0.008 0.000 0.209 117 Q C 1.435 177.382 176.000 -0.089 0.000 0.977 117 Q CA 1.407 57.121 55.803 -0.149 0.000 0.885 117 Q CB -0.048 28.630 28.738 -0.101 0.000 0.941 117 Q HN 0.286 nan 8.270 nan 0.000 0.464 118 L N 0.987 122.142 121.223 -0.112 0.000 2.554 118 L HA 0.176 4.511 4.340 -0.008 0.000 0.226 118 L C 0.903 177.772 176.870 -0.002 0.000 1.137 118 L CA 0.513 55.321 54.840 -0.053 0.000 0.863 118 L CB 0.106 42.125 42.059 -0.066 0.000 0.985 118 L HN 0.057 nan 8.230 nan 0.000 0.451 119 S N -1.371 114.335 115.700 0.010 0.000 2.422 119 S HA 0.212 4.677 4.470 -0.008 0.000 0.308 119 S C 1.354 176.036 174.600 0.135 0.000 1.097 119 S CA -0.052 58.212 58.200 0.107 0.000 1.099 119 S CB 0.855 64.182 63.200 0.212 0.000 0.976 119 S HN 0.353 nan 8.310 nan 0.000 0.471 120 S N 3.018 118.784 115.700 0.110 0.000 2.453 120 S HA -0.082 4.383 4.470 -0.008 0.000 0.231 120 S C 1.397 176.067 174.600 0.116 0.000 1.005 120 S CA 1.080 59.339 58.200 0.099 0.000 0.949 120 S CB -0.694 62.547 63.200 0.068 0.000 0.774 120 S HN 0.847 nan 8.310 nan 0.000 0.510 121 T N -2.021 112.617 114.554 0.141 0.000 3.105 121 T HA 0.250 4.595 4.350 -0.008 0.000 0.253 121 T C 0.102 174.904 174.700 0.170 0.000 1.047 121 T CA -0.673 61.503 62.100 0.126 0.000 0.944 121 T CB -0.723 68.209 68.868 0.106 0.000 1.016 121 T HN 0.427 nan 8.240 nan 0.000 0.544 122 Y N 2.930 123.292 120.300 0.103 0.000 2.425 122 Y HA 0.463 5.008 4.550 -0.008 0.000 0.331 122 Y C 0.095 176.049 175.900 0.090 0.000 1.157 122 Y CA -1.052 57.123 58.100 0.126 0.000 1.372 122 Y CB 0.496 39.029 38.460 0.121 0.000 1.253 122 Y HN 0.049 nan 8.280 nan 0.000 0.536 123 R N 4.592 124.657 120.500 -0.726 0.000 2.532 123 R HA 0.183 4.518 4.340 -0.008 0.000 0.297 123 R C -1.509 174.246 176.300 -0.908 0.000 0.984 123 R CA -1.060 54.653 56.100 -0.646 0.000 0.884 123 R CB 1.278 31.429 30.300 -0.249 0.000 1.182 123 R HN 0.656 nan 8.270 nan 0.000 0.442 124 D N 2.655 122.663 120.400 -0.654 0.000 2.350 124 D HA 0.077 4.712 4.640 -0.008 0.000 0.249 124 D C 0.582 176.816 176.300 -0.110 0.000 1.119 124 D CA -0.031 53.807 54.000 -0.269 0.000 0.886 124 D CB 1.224 42.021 40.800 -0.005 0.000 1.195 124 D HN 0.467 nan 8.370 nan 0.000 0.437 125 L N 3.082 124.293 121.223 -0.021 0.000 2.607 125 L HA 0.196 4.531 4.340 -0.008 0.000 0.228 125 L C 0.601 177.489 176.870 0.029 0.000 1.123 125 L CA -0.191 54.653 54.840 0.007 0.000 0.890 125 L CB -0.072 42.008 42.059 0.035 0.000 1.103 125 L HN 0.393 nan 8.230 nan 0.000 0.468 126 R N 1.231 121.756 120.500 0.042 0.000 3.158 126 R HA -0.207 4.128 4.340 -0.008 0.000 0.244 126 R C -0.182 176.145 176.300 0.045 0.000 0.900 126 R CA 0.740 56.867 56.100 0.046 0.000 0.618 126 R CB -1.383 28.936 30.300 0.030 0.000 1.061 126 R HN 0.241 nan 8.270 nan 0.000 0.471 127 K N -0.065 120.371 120.400 0.059 0.000 2.571 127 K HA 0.453 4.768 4.320 -0.008 0.000 0.252 127 K C -0.150 176.491 176.600 0.069 0.000 0.956 127 K CA -0.161 56.159 56.287 0.055 0.000 0.822 127 K CB 1.583 34.115 32.500 0.053 0.000 1.286 127 K HN 0.200 nan 8.250 nan 0.000 0.439 128 G N 1.214 110.047 108.800 0.055 0.000 2.502 128 G HA2 0.571 4.526 3.960 -0.008 0.000 0.305 128 G HA3 0.571 4.526 3.960 -0.008 0.000 0.305 128 G C -1.255 173.677 174.900 0.053 0.000 1.190 128 G CA -0.521 44.614 45.100 0.058 0.000 0.933 128 G HN 0.372 nan 8.290 nan 0.000 0.503 129 V N 0.392 120.335 119.914 0.048 0.000 2.777 129 V HA 0.645 4.760 4.120 -0.008 0.000 0.306 129 V C -2.078 173.963 176.094 -0.087 0.000 1.112 129 V CA -0.908 61.384 62.300 -0.014 0.000 0.917 129 V CB 1.700 33.526 31.823 0.006 0.000 1.018 129 V HN 0.803 nan 8.190 nan 0.000 0.426 130 Y N 5.808 125.936 120.300 -0.287 0.000 2.361 130 Y HA 0.765 5.310 4.550 -0.008 0.000 0.337 130 Y C -1.032 174.599 175.900 -0.447 0.000 0.965 130 Y CA -0.916 56.979 58.100 -0.343 0.000 1.091 130 Y CB 2.237 40.582 38.460 -0.190 0.000 1.182 130 Y HN 0.412 nan 8.280 nan 0.000 0.450 131 V N 9.039 128.248 119.914 -1.175 0.000 2.380 131 V HA 0.378 4.493 4.120 -0.008 0.000 0.268 131 V C -2.514 173.112 176.094 -0.781 0.000 1.008 131 V CA -1.467 60.221 62.300 -1.021 0.000 0.823 131 V CB 0.881 31.868 31.823 -1.394 0.000 1.053 131 V HN 0.646 nan 8.190 nan 0.000 0.446 132 P HA 0.598 nan 4.420 nan 0.000 0.284 132 P C -1.487 175.723 177.300 -0.149 0.000 1.258 132 P CA -0.192 62.596 63.100 -0.520 0.000 0.824 132 P CB 1.699 33.135 31.700 -0.441 0.000 1.038 138 W N 0.960 122.229 121.300 -0.052 0.000 3.031 138 W HA 0.758 5.416 4.660 -0.003 0.000 0.337 138 W C -1.683 174.755 176.519 -0.134 0.000 1.187 138 W CA -0.560 56.648 57.345 -0.228 0.000 1.166 138 W CB 1.582 30.566 29.460 -0.793 0.000 1.437 138 W HN 0.957 nan 8.180 nan 0.000 0.551 139 E N 1.382 121.687 120.200 0.174 0.000 2.363 139 E HA 0.586 4.931 4.350 -0.008 0.000 0.281 139 E C -1.136 175.603 176.600 0.232 0.000 0.953 139 E CA -0.426 56.032 56.400 0.096 0.000 0.778 139 E CB 2.002 31.810 29.700 0.181 0.000 1.220 139 E HN 0.883 nan 8.360 nan 0.000 0.431 140 G N 2.314 111.231 108.800 0.196 0.000 2.650 140 G HA2 0.417 4.372 3.960 -0.008 0.000 0.310 140 G HA3 0.417 4.372 3.960 -0.008 0.000 0.310 140 G C -1.479 173.520 174.900 0.166 0.000 1.270 140 G CA -0.711 44.520 45.100 0.219 0.000 0.810 140 G HN 0.476 nan 8.290 nan 0.000 0.493 141 E N -0.205 120.099 120.200 0.174 0.000 2.248 141 E HA 0.516 4.861 4.350 -0.008 0.000 0.267 141 E C -0.873 175.844 176.600 0.196 0.000 0.877 141 E CA -0.671 55.823 56.400 0.158 0.000 0.759 141 E CB 2.830 32.613 29.700 0.139 0.000 1.182 141 E HN 0.288 nan 8.360 nan 0.000 0.418 142 L N 1.652 122.980 121.223 0.174 0.000 2.357 142 L HA 0.735 5.070 4.340 -0.008 0.000 0.273 142 L C 0.597 177.579 176.870 0.187 0.000 1.080 142 L CA -0.273 54.675 54.840 0.179 0.000 0.803 142 L CB 1.192 43.332 42.059 0.136 0.000 1.174 142 L HN 0.741 nan 8.230 nan 0.000 0.443 143 G N 0.258 109.179 108.800 0.202 0.000 2.548 143 G HA2 0.575 4.530 3.960 -0.008 0.000 0.301 143 G HA3 0.575 4.530 3.960 -0.008 0.000 0.301 143 G C -1.223 173.753 174.900 0.127 0.000 1.349 143 G CA -0.174 44.997 45.100 0.119 0.000 0.792 143 G HN 0.569 nan 8.290 nan 0.000 0.481 144 T N -2.041 112.531 114.554 0.029 0.000 2.930 144 T HA 0.794 5.139 4.350 -0.008 0.000 0.290 144 T C -1.326 173.460 174.700 0.143 0.000 1.052 144 T CA -0.618 61.538 62.100 0.094 0.000 1.017 144 T CB 2.815 71.708 68.868 0.041 0.000 1.137 144 T HN 0.672 nan 8.240 nan 0.000 0.511 145 D N -0.413 120.095 120.400 0.180 0.000 2.710 145 D HA 0.276 4.911 4.640 -0.008 0.000 0.276 145 D C -1.025 175.368 176.300 0.154 0.000 1.267 145 D CA -0.649 53.475 54.000 0.206 0.000 0.772 145 D CB 1.616 42.617 40.800 0.335 0.000 1.299 145 D HN 0.690 nan 8.370 nan 0.000 0.421 146 L N 0.976 122.279 121.223 0.133 0.000 2.380 146 L HA 0.470 4.805 4.340 -0.008 0.000 0.273 146 L C -0.078 176.858 176.870 0.109 0.000 1.138 146 L CA -0.464 54.435 54.840 0.100 0.000 0.832 146 L CB 0.916 43.022 42.059 0.078 0.000 1.124 146 L HN 0.085 nan 8.230 nan 0.000 0.454 147 V N 2.109 122.090 119.914 0.112 0.000 2.656 147 V HA 0.556 4.671 4.120 -0.008 0.000 0.307 147 V C -0.260 175.892 176.094 0.097 0.000 1.051 147 V CA -0.447 61.925 62.300 0.120 0.000 0.893 147 V CB 2.074 34.014 31.823 0.195 0.000 0.999 147 V HN 0.858 nan 8.190 nan 0.000 0.426 148 S N 3.695 119.427 115.700 0.054 0.000 2.627 148 S HA 0.746 5.211 4.470 -0.008 0.000 0.283 148 S C -0.802 173.803 174.600 0.008 0.000 1.127 148 S CA -0.620 57.604 58.200 0.040 0.000 0.863 148 S CB 2.046 65.258 63.200 0.021 0.000 1.121 148 S HN 0.561 nan 8.310 nan 0.000 0.479 149 I N 2.449 123.027 120.570 0.013 0.000 2.437 149 I HA 0.280 4.445 4.170 -0.008 0.000 0.279 149 I C -2.084 174.026 176.117 -0.012 0.000 1.028 149 I CA -2.239 59.062 61.300 0.001 0.000 1.142 149 I CB 1.723 39.731 38.000 0.015 0.000 1.266 149 I HN 0.371 nan 8.210 nan 0.000 0.461 150 P HA -0.191 nan 4.420 nan 0.000 0.216 150 P C 0.515 177.631 177.300 -0.306 0.000 1.157 150 P CA 1.602 64.577 63.100 -0.208 0.000 0.880 150 P CB 0.036 31.561 31.700 -0.292 0.000 0.791 151 H N -0.989 118.108 119.070 0.046 0.000 2.498 151 H HA 0.526 5.091 4.556 0.014 0.000 0.239 151 H C 0.990 176.353 175.328 0.059 0.000 1.586 151 H CA 0.081 56.160 56.048 0.053 0.000 1.164 151 H CB -0.178 29.614 29.762 0.050 0.000 1.597 151 H HN 0.138 nan 8.280 nan 0.000 0.516 152 G N 1.070 109.938 108.800 0.113 0.000 2.976 152 G HA2 0.265 4.221 3.960 -0.008 0.000 0.276 152 G HA3 0.265 4.221 3.960 -0.008 0.000 0.276 152 G C -2.690 172.275 174.900 0.108 0.000 1.207 152 G CA -1.039 44.130 45.100 0.115 0.000 0.803 152 G HN -0.022 nan 8.290 nan 0.000 0.572 153 P HA 0.125 nan 4.420 nan 0.000 0.271 153 P C -0.608 176.723 177.300 0.053 0.000 1.216 153 P CA -0.171 62.985 63.100 0.092 0.000 0.776 153 P CB 0.842 32.586 31.700 0.074 0.000 0.881 154 N N 2.265 120.992 118.700 0.045 0.000 3.210 154 N HA 0.137 4.872 4.740 -0.008 0.000 0.314 154 N C -0.403 175.117 175.510 0.016 0.000 1.291 154 N CA -0.218 52.847 53.050 0.024 0.000 1.202 154 N CB -0.987 37.512 38.487 0.021 0.000 1.475 154 N HN 0.205 nan 8.380 nan 0.000 0.554 155 V N -2.376 117.543 119.914 0.010 0.000 3.102 155 V HA 0.749 4.865 4.120 -0.008 0.000 0.312 155 V C -0.058 176.033 176.094 -0.006 0.000 1.135 155 V CA -0.791 61.505 62.300 -0.006 0.000 1.022 155 V CB 1.796 33.602 31.823 -0.029 0.000 1.056 155 V HN 0.073 nan 8.190 nan 0.000 0.436 156 T N 2.036 116.581 114.554 -0.015 0.000 2.848 156 T HA 0.744 5.089 4.350 -0.008 0.000 0.285 156 T C -0.527 174.154 174.700 -0.032 0.000 0.995 156 T CA -0.315 61.782 62.100 -0.005 0.000 0.970 156 T CB 1.429 70.302 68.868 0.008 0.000 0.976 156 T HN 1.580 nan 8.240 nan 0.000 0.441 157 V N 1.261 121.156 119.914 -0.033 0.000 2.823 157 V HA 0.726 4.842 4.120 -0.008 0.000 0.312 157 V C -0.378 175.701 176.094 -0.024 0.000 1.072 157 V CA -1.515 60.736 62.300 -0.082 0.000 0.937 157 V CB 1.920 33.608 31.823 -0.225 0.000 1.013 157 V HN 0.859 nan 8.190 nan 0.000 0.430 158 R N 2.864 123.346 120.500 -0.029 0.000 2.220 158 R HA 0.740 5.075 4.340 -0.008 0.000 0.340 158 R C -0.130 176.178 176.300 0.014 0.000 1.076 158 R CA 0.405 56.514 56.100 0.015 0.000 0.920 158 R CB 0.398 30.703 30.300 0.010 0.000 1.062 158 R HN 1.203 nan 8.270 nan 0.000 0.469 159 A N 4.216 127.090 122.820 0.089 0.000 2.354 159 A HA 0.424 4.740 4.320 -0.008 0.000 0.321 159 A C -0.745 176.966 177.584 0.211 0.000 1.125 159 A CA -1.049 51.068 52.037 0.133 0.000 0.799 159 A CB 1.019 20.169 19.000 0.249 0.000 1.293 159 A HN 0.773 nan 8.150 nan 0.000 0.452 160 N N 0.201 119.026 118.700 0.208 0.000 2.492 160 N HA 0.311 5.046 4.740 -0.008 0.000 0.260 160 N C -0.848 174.849 175.510 0.312 0.000 1.215 160 N CA 0.717 53.898 53.050 0.218 0.000 0.923 160 N CB 0.561 39.156 38.487 0.179 0.000 1.092 160 N HN 0.513 nan 8.380 nan 0.000 0.448 161 I N 0.682 121.393 120.570 0.235 0.000 2.534 161 I HA 0.273 4.438 4.170 -0.008 0.000 0.288 161 I C -0.336 175.857 176.117 0.127 0.000 1.077 161 I CA -0.970 60.406 61.300 0.126 0.000 1.051 161 I CB 1.946 39.978 38.000 0.053 0.000 1.234 161 I HN 0.388 nan 8.210 nan 0.000 0.425 162 A N 5.329 128.179 122.820 0.049 0.000 2.506 162 A HA 0.698 5.013 4.320 -0.008 0.000 0.320 162 A C 0.451 178.087 177.584 0.085 0.000 1.424 162 A CA -0.405 51.715 52.037 0.139 0.000 1.044 162 A CB 0.075 19.216 19.000 0.235 0.000 1.140 162 A HN 0.792 nan 8.150 nan 0.000 0.538 163 A N 4.010 126.940 122.820 0.183 0.000 2.444 163 A HA 0.468 4.784 4.320 -0.008 0.000 0.287 163 A C 0.214 177.900 177.584 0.170 0.000 1.195 163 A CA -0.180 51.975 52.037 0.196 0.000 0.858 163 A CB -0.601 18.521 19.000 0.203 0.000 1.117 163 A HN 0.760 nan 8.150 nan 0.000 0.521 164 I N 3.646 124.303 120.570 0.145 0.000 2.505 164 I HA 0.046 4.211 4.170 -0.008 0.000 0.287 164 I C 1.598 177.815 176.117 0.166 0.000 1.104 164 I CA 0.305 61.710 61.300 0.175 0.000 1.387 164 I CB 0.873 38.939 38.000 0.109 0.000 1.404 164 I HN 0.836 nan 8.210 nan 0.000 0.528 165 T N 0.887 115.530 114.554 0.148 0.000 3.023 165 T HA 0.138 4.483 4.350 -0.008 0.000 0.249 165 T C 0.411 175.170 174.700 0.098 0.000 1.050 165 T CA -0.012 62.140 62.100 0.088 0.000 1.088 165 T CB 0.289 69.195 68.868 0.062 0.000 0.946 165 T HN 0.504 nan 8.240 nan 0.000 0.480 166 E N 1.329 121.613 120.200 0.141 0.000 2.343 166 E HA 0.577 4.922 4.350 -0.008 0.000 0.278 166 E C -1.437 175.280 176.600 0.196 0.000 0.910 166 E CA -0.614 55.878 56.400 0.153 0.000 0.757 166 E CB 2.057 31.816 29.700 0.098 0.000 1.218 166 E HN 0.307 nan 8.360 nan 0.000 0.435 167 S N 2.629 118.475 115.700 0.243 0.000 2.550 167 S HA 0.689 5.155 4.470 -0.008 0.000 0.270 167 S C -1.582 173.180 174.600 0.270 0.000 1.145 167 S CA -1.048 57.301 58.200 0.247 0.000 0.852 167 S CB 1.632 64.972 63.200 0.233 0.000 1.119 167 S HN 0.412 nan 8.310 nan 0.000 0.465 168 D N 0.651 121.188 120.400 0.229 0.000 2.620 168 D HA 0.391 5.027 4.640 -0.008 0.000 0.252 168 D C -0.717 175.723 176.300 0.234 0.000 1.207 168 D CA -0.365 53.749 54.000 0.189 0.000 0.884 168 D CB 0.890 41.739 40.800 0.081 0.000 1.262 168 D HN 0.713 nan 8.370 nan 0.000 0.552 169 K N 2.363 122.932 120.400 0.282 0.000 3.035 169 K HA -0.250 4.065 4.320 -0.008 0.000 0.262 169 K C 0.029 176.870 176.600 0.402 0.000 1.024 169 K CA 0.453 56.927 56.287 0.311 0.000 0.748 169 K CB -1.186 31.457 32.500 0.238 0.000 1.247 169 K HN 0.463 nan 8.250 nan 0.000 0.482 170 F N 0.101 120.164 119.950 0.189 0.000 2.387 170 F HA 0.255 4.779 4.527 -0.005 0.000 0.278 170 F C 0.706 176.459 175.800 -0.079 0.000 1.010 170 F CA 0.103 58.130 58.000 0.045 0.000 1.236 170 F CB 0.239 39.140 39.000 -0.166 0.000 1.137 170 F HN -0.048 nan 8.300 nan 0.000 0.604 171 F N 1.903 121.855 119.950 0.003 0.000 2.496 171 F HA 0.249 4.770 4.527 -0.011 0.000 0.344 171 F C 0.155 175.872 175.800 -0.139 0.000 1.155 171 F CA -0.047 57.791 58.000 -0.270 0.000 1.302 171 F CB 0.167 38.985 39.000 -0.302 0.000 1.159 171 F HN -0.235 nan 8.300 nan 0.000 0.595 172 I N 2.060 122.451 120.570 -0.298 0.000 2.404 172 I HA 0.149 4.314 4.170 -0.008 0.000 0.293 172 I C -0.226 175.528 176.117 -0.605 0.000 0.992 172 I CA -0.976 60.115 61.300 -0.349 0.000 1.149 172 I CB 1.433 39.251 38.000 -0.303 0.000 1.315 172 I HN 0.489 nan 8.210 nan 0.000 0.446 173 N N 4.464 122.556 118.700 -1.013 0.000 2.434 173 N HA 0.127 4.862 4.740 -0.008 0.000 0.268 173 N C 0.894 176.069 175.510 -0.558 0.000 1.256 173 N CA 1.485 53.831 53.050 -1.174 0.000 0.914 173 N CB 0.564 38.184 38.487 -1.445 0.000 1.088 173 N HN 0.869 nan 8.380 nan 0.000 0.478 174 G N 1.911 110.454 108.800 -0.427 0.000 2.159 174 G HA2 -0.333 3.622 3.960 -0.008 0.000 0.256 174 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.256 174 G C 1.052 175.803 174.900 -0.248 0.000 0.977 174 G CA 0.888 45.830 45.100 -0.262 0.000 0.652 174 G HN 0.866 nan 8.290 nan 0.000 0.531 175 S N 0.013 115.484 115.700 -0.382 0.000 2.423 175 S HA -0.015 4.450 4.470 -0.008 0.000 0.231 175 S C 1.380 175.798 174.600 -0.304 0.000 1.014 175 S CA 1.402 59.391 58.200 -0.351 0.000 0.965 175 S CB -0.212 62.571 63.200 -0.694 0.000 0.785 175 S HN 1.718 nan 8.310 nan 0.000 0.495 176 N N 0.387 118.830 118.700 -0.429 0.000 2.850 176 N HA -0.115 4.620 4.740 -0.008 0.000 0.249 176 N C -0.393 174.773 175.510 -0.574 0.000 1.060 176 N CA 1.370 54.183 53.050 -0.395 0.000 0.825 176 N CB -1.858 36.500 38.487 -0.215 0.000 1.132 176 N HN 0.880 nan 8.380 nan 0.000 0.564 177 W N -0.953 120.088 121.300 -0.431 0.000 2.719 177 W HA 0.717 5.364 4.660 -0.022 0.000 0.352 177 W C 0.147 176.582 176.519 -0.139 0.000 1.085 177 W CA -0.653 56.476 57.345 -0.360 0.000 1.187 177 W CB 0.570 29.880 29.460 -0.250 0.000 1.417 177 W HN -0.079 nan 8.180 nan 0.000 0.557 178 E N 0.874 121.260 120.200 0.310 0.000 2.630 178 E HA 0.369 4.714 4.350 -0.008 0.000 0.218 178 E C 0.439 177.323 176.600 0.473 0.000 0.977 178 E CA 0.025 56.563 56.400 0.231 0.000 1.038 178 E CB 1.390 31.128 29.700 0.063 0.000 1.051 178 E HN 0.662 nan 8.360 nan 0.000 0.487 179 G N -0.114 109.020 108.800 0.556 0.000 2.495 179 G HA2 0.552 4.508 3.960 -0.008 0.000 0.294 179 G HA3 0.552 4.508 3.960 -0.008 0.000 0.294 179 G C -1.620 173.309 174.900 0.048 0.000 1.397 179 G CA -0.825 44.459 45.100 0.307 0.000 0.790 179 G HN 0.004 nan 8.290 nan 0.000 0.486 180 I N 0.207 120.729 120.570 -0.079 0.000 2.498 180 I HA 0.371 4.536 4.170 -0.008 0.000 0.290 180 I C -1.019 175.092 176.117 -0.010 0.000 1.032 180 I CA -0.849 60.337 61.300 -0.191 0.000 1.073 180 I CB 2.248 40.101 38.000 -0.245 0.000 1.251 180 I HN 0.322 nan 8.210 nan 0.000 0.426 181 L N 6.149 127.337 121.223 -0.059 0.000 2.287 181 L HA 0.512 4.847 4.340 -0.008 0.000 0.280 181 L C 0.452 177.261 176.870 -0.101 0.000 1.055 181 L CA -0.053 54.755 54.840 -0.054 0.000 0.863 181 L CB 0.522 42.430 42.059 -0.252 0.000 1.245 181 L HN 0.637 nan 8.230 nan 0.000 0.432 182 G N 5.211 114.001 108.800 -0.017 0.000 2.389 182 G HA2 0.291 4.246 3.960 -0.008 0.000 0.287 182 G HA3 0.291 4.246 3.960 -0.008 0.000 0.287 182 G C 0.568 175.445 174.900 -0.037 0.000 1.126 182 G CA -0.349 44.736 45.100 -0.025 0.000 1.073 182 G HN 0.742 nan 8.290 nan 0.000 0.429 183 L N 1.954 123.117 121.223 -0.100 0.000 2.592 183 L HA 0.238 4.573 4.340 -0.008 0.000 0.227 183 L C 1.930 178.784 176.870 -0.026 0.000 1.127 183 L CA -0.127 54.626 54.840 -0.145 0.000 0.884 183 L CB -0.095 41.690 42.059 -0.455 0.000 1.065 183 L HN 0.586 nan 8.230 nan 0.000 0.457 184 A N -0.933 121.851 122.820 -0.061 0.000 2.275 184 A HA 0.404 4.719 4.320 -0.008 0.000 0.282 184 A C -0.669 176.698 177.584 -0.363 0.000 1.275 184 A CA -0.171 51.669 52.037 -0.327 0.000 0.842 184 A CB 0.059 18.930 19.000 -0.215 0.000 1.280 184 A HN 0.090 nan 8.150 nan 0.000 0.508 185 Y N -1.708 118.483 120.300 -0.182 0.000 2.326 185 Y HA 0.424 4.970 4.550 -0.006 0.000 0.324 185 Y C 1.669 177.552 175.900 -0.028 0.000 1.291 185 Y CA 0.206 58.261 58.100 -0.074 0.000 1.348 185 Y CB 0.927 39.343 38.460 -0.073 0.000 1.294 185 Y HN 0.676 nan 8.280 nan 0.000 0.525 186 A N 0.506 123.441 122.820 0.192 0.000 2.032 186 A HA -0.260 4.056 4.320 -0.008 0.000 0.221 186 A C 2.003 179.644 177.584 0.095 0.000 1.165 186 A CA 2.052 54.160 52.037 0.119 0.000 0.645 186 A CB -0.768 18.297 19.000 0.108 0.000 0.807 186 A HN 0.958 nan 8.150 nan 0.000 0.453 187 E N 0.113 120.381 120.200 0.113 0.000 2.118 187 E HA -0.185 4.160 4.350 -0.008 0.000 0.195 187 E C 1.570 178.221 176.600 0.084 0.000 0.992 187 E CA 1.562 58.020 56.400 0.097 0.000 0.804 187 E CB -0.226 29.550 29.700 0.126 0.000 0.741 187 E HN 0.850 nan 8.360 nan 0.000 0.458 188 I N -2.517 118.073 120.570 0.032 0.000 3.941 188 I HA 0.401 4.566 4.170 -0.008 0.000 0.335 188 I C 0.528 176.637 176.117 -0.013 0.000 1.402 188 I CA -0.584 60.691 61.300 -0.041 0.000 1.112 188 I CB 0.408 38.215 38.000 -0.322 0.000 1.043 188 I HN -0.107 nan 8.210 nan 0.000 0.395 189 A N 2.069 124.908 122.820 0.031 0.000 2.386 189 A HA 0.561 4.876 4.320 -0.008 0.000 0.248 189 A C 0.112 177.738 177.584 0.070 0.000 1.082 189 A CA -0.239 51.837 52.037 0.066 0.000 0.789 189 A CB 0.372 19.422 19.000 0.083 0.000 1.025 189 A HN 0.369 nan 8.150 nan 0.000 0.490 190 R N 1.518 122.076 120.500 0.096 0.000 2.532 190 R HA 0.389 4.724 4.340 -0.008 0.000 0.295 190 R C -2.355 173.992 176.300 0.078 0.000 0.968 190 R CA -2.272 53.864 56.100 0.060 0.000 0.916 190 R CB 0.693 30.999 30.300 0.011 0.000 1.124 190 R HN 0.412 nan 8.270 nan 0.000 0.463 191 P HA -0.061 nan 4.420 nan 0.000 0.222 191 P C -0.561 176.755 177.300 0.027 0.000 1.153 191 P CA 1.070 64.180 63.100 0.017 0.000 0.798 191 P CB 0.388 32.102 31.700 0.023 0.000 0.796 192 D N -3.018 117.407 120.400 0.041 0.000 2.838 192 D HA 0.071 4.706 4.640 -0.008 0.000 0.334 192 D C -0.268 176.062 176.300 0.050 0.000 1.315 192 D CA -0.603 53.422 54.000 0.041 0.000 0.917 192 D CB -0.531 40.289 40.800 0.034 0.000 1.435 192 D HN -0.242 nan 8.370 nan 0.000 0.517 193 D N -0.922 119.505 120.400 0.047 0.000 2.349 193 D HA -0.051 4.584 4.640 -0.008 0.000 0.224 193 D C 1.226 177.556 176.300 0.051 0.000 1.029 193 D CA 0.787 54.818 54.000 0.052 0.000 0.879 193 D CB -0.384 40.444 40.800 0.047 0.000 0.906 193 D HN 0.281 nan 8.370 nan 0.000 0.528 194 S N -0.436 115.291 115.700 0.046 0.000 2.489 194 S HA -0.019 4.446 4.470 -0.008 0.000 0.228 194 S C 0.929 175.560 174.600 0.052 0.000 0.995 194 S CA -0.483 57.743 58.200 0.043 0.000 0.934 194 S CB -0.482 62.739 63.200 0.035 0.000 0.771 194 S HN 0.206 nan 8.310 nan 0.000 0.522 195 L N 3.436 124.698 121.223 0.065 0.000 2.401 195 L HA 0.344 4.679 4.340 -0.008 0.000 0.283 195 L C 0.253 177.176 176.870 0.087 0.000 1.151 195 L CA -0.204 54.684 54.840 0.080 0.000 0.942 195 L CB -0.206 41.911 42.059 0.098 0.000 1.283 195 L HN 0.289 nan 8.230 nan 0.000 0.442 196 E N 6.139 126.384 120.200 0.075 0.000 2.585 196 E HA 0.019 4.364 4.350 -0.008 0.000 0.252 196 E C -2.105 174.551 176.600 0.094 0.000 0.981 196 E CA -1.232 55.211 56.400 0.072 0.000 0.943 196 E CB 0.530 30.257 29.700 0.044 0.000 0.923 196 E HN 0.416 nan 8.360 nan 0.000 0.486 197 P HA -0.036 nan 4.420 nan 0.000 0.272 197 P C 0.002 177.382 177.300 0.134 0.000 1.240 197 P CA -0.172 63.009 63.100 0.135 0.000 0.791 197 P CB 0.375 32.143 31.700 0.113 0.000 0.978 198 F N 0.946 120.909 119.950 0.023 0.000 2.065 198 F HA -0.239 4.285 4.527 -0.005 0.000 0.298 198 F C 2.050 177.822 175.800 -0.047 0.000 1.112 198 F CA 1.521 59.483 58.000 -0.062 0.000 1.212 198 F CB -0.600 38.272 39.000 -0.212 0.000 0.975 198 F HN 0.174 nan 8.300 nan 0.000 0.476 199 F N 1.383 121.282 119.950 -0.086 0.000 2.216 199 F HA -0.170 4.351 4.527 -0.010 0.000 0.300 199 F C 1.908 177.609 175.800 -0.164 0.000 1.085 199 F CA 2.102 60.006 58.000 -0.160 0.000 1.326 199 F CB -0.610 38.376 39.000 -0.024 0.000 1.027 199 F HN 0.040 nan 8.300 nan 0.000 0.497 200 D N -0.922 119.507 120.400 0.048 0.000 2.097 200 D HA -0.175 4.460 4.640 -0.008 0.000 0.195 200 D C 2.370 178.589 176.300 -0.134 0.000 0.989 200 D CA 1.747 55.754 54.000 0.012 0.000 0.827 200 D CB -0.275 40.566 40.800 0.069 0.000 0.966 200 D HN 0.146 nan 8.370 nan 0.000 0.456 201 S N 0.448 116.027 115.700 -0.202 0.000 2.359 201 S HA -0.173 4.293 4.470 -0.008 0.000 0.224 201 S C 1.853 176.226 174.600 -0.378 0.000 1.035 201 S CA 0.571 58.618 58.200 -0.255 0.000 1.018 201 S CB -0.425 62.619 63.200 -0.261 0.000 0.876 201 S HN 0.190 nan 8.310 nan 0.000 0.448 202 L N 2.091 122.940 121.223 -0.624 0.000 1.989 202 L HA -0.091 4.244 4.340 -0.008 0.000 0.211 202 L C 2.244 178.837 176.870 -0.461 0.000 1.071 202 L CA 1.704 56.145 54.840 -0.664 0.000 0.749 202 L CB -0.734 40.743 42.059 -0.971 0.000 0.890 202 L HN 0.153 nan 8.230 nan 0.000 0.431 203 V N -0.328 119.319 119.914 -0.444 0.000 2.307 203 V HA -0.287 3.828 4.120 -0.008 0.000 0.245 203 V C 2.604 178.593 176.094 -0.175 0.000 1.045 203 V CA 2.105 64.247 62.300 -0.263 0.000 1.024 203 V CB -0.698 31.040 31.823 -0.141 0.000 0.651 203 V HN 0.456 nan 8.190 nan 0.000 0.449 204 K N -0.322 119.984 120.400 -0.157 0.000 2.097 204 K HA -0.208 4.107 4.320 -0.008 0.000 0.206 204 K C 2.170 178.680 176.600 -0.150 0.000 1.049 204 K CA 1.612 57.827 56.287 -0.119 0.000 0.933 204 K CB -0.139 32.307 32.500 -0.090 0.000 0.717 204 K HN 0.559 nan 8.250 nan 0.000 0.442 205 Q N -0.204 119.486 119.800 -0.183 0.000 2.402 205 Q HA -0.006 4.329 4.340 -0.008 0.000 0.206 205 Q C 0.681 176.552 176.000 -0.215 0.000 0.919 205 Q CA 0.685 56.381 55.803 -0.178 0.000 0.923 205 Q CB 0.824 29.465 28.738 -0.163 0.000 1.048 205 Q HN 0.298 nan 8.270 nan 0.000 0.515 206 T N -3.771 110.641 114.554 -0.238 0.000 2.888 206 T HA 0.281 4.626 4.350 -0.008 0.000 0.288 206 T C -0.052 174.488 174.700 -0.266 0.000 1.063 206 T CA -0.775 61.180 62.100 -0.242 0.000 1.010 206 T CB 1.092 69.867 68.868 -0.155 0.000 1.214 206 T HN 0.063 nan 8.240 nan 0.000 0.533 207 H N -0.700 118.345 119.070 -0.040 0.000 2.555 207 H HA 0.413 4.964 4.556 -0.009 0.000 0.283 207 H C 0.286 175.609 175.328 -0.007 0.000 1.037 207 H CA -0.263 55.774 56.048 -0.019 0.000 1.169 207 H CB -0.102 29.656 29.762 -0.007 0.000 1.375 207 H HN 0.240 nan 8.280 nan 0.000 0.582 208 V N 3.328 123.264 119.914 0.037 0.000 2.485 208 V HA 0.016 4.132 4.120 -0.008 0.000 0.287 208 V C -1.779 174.346 176.094 0.052 0.000 1.022 208 V CA -1.478 60.842 62.300 0.034 0.000 1.067 208 V CB 0.548 32.333 31.823 -0.063 0.000 0.967 208 V HN 0.218 nan 8.190 nan 0.000 0.479 209 P HA -0.007 nan 4.420 nan 0.000 0.265 209 P C -0.019 177.399 177.300 0.198 0.000 1.187 209 P CA -0.042 63.145 63.100 0.146 0.000 0.766 209 P CB 0.268 32.070 31.700 0.169 0.000 0.820 210 N N 3.185 122.007 118.700 0.203 0.000 2.892 210 N HA 0.194 4.929 4.740 -0.008 0.000 0.300 210 N C -0.882 174.823 175.510 0.325 0.000 1.211 210 N CA 0.372 53.615 53.050 0.322 0.000 1.158 210 N CB -1.145 37.483 38.487 0.235 0.000 1.455 210 N HN 0.337 nan 8.380 nan 0.000 0.524 211 L N 1.882 123.350 121.223 0.408 0.000 2.672 211 L HA 0.568 4.903 4.340 -0.008 0.000 0.256 211 L C -1.879 175.153 176.870 0.270 0.000 0.946 211 L CA -0.909 54.035 54.840 0.173 0.000 0.889 211 L CB 0.983 43.091 42.059 0.082 0.000 1.441 211 L HN 0.168 nan 8.230 nan 0.000 0.418 212 F N 1.318 121.225 119.950 -0.071 0.000 2.668 212 F HA 0.897 5.418 4.527 -0.010 0.000 0.309 212 F C -1.187 174.522 175.800 -0.152 0.000 1.117 212 F CA -0.388 57.545 58.000 -0.111 0.000 0.951 212 F CB 1.632 40.502 39.000 -0.216 0.000 1.323 212 F HN 0.468 nan 8.300 nan 0.000 0.451 213 S N 1.968 117.674 115.700 0.009 0.000 2.569 213 S HA 0.875 5.340 4.470 -0.008 0.000 0.280 213 S C -1.627 172.959 174.600 -0.023 0.000 1.111 213 S CA -0.857 57.218 58.200 -0.208 0.000 0.887 213 S CB 1.938 64.832 63.200 -0.511 0.000 1.095 213 S HN 0.886 nan 8.310 nan 0.000 0.476 214 L N 1.847 123.014 121.223 -0.094 0.000 2.376 214 L HA 0.530 4.866 4.340 -0.008 0.000 0.275 214 L C -0.374 176.527 176.870 0.052 0.000 0.987 214 L CA -0.380 54.464 54.840 0.007 0.000 0.828 214 L CB 1.991 44.054 42.059 0.007 0.000 1.249 214 L HN 0.769 nan 8.230 nan 0.000 0.409 215 Q N 4.971 124.860 119.800 0.148 0.000 2.431 215 Q HA 0.476 4.811 4.340 -0.008 0.000 0.249 215 Q C -1.442 174.526 176.000 -0.053 0.000 1.025 215 Q CA -0.540 55.354 55.803 0.152 0.000 0.835 215 Q CB 0.980 29.827 28.738 0.182 0.000 1.207 215 Q HN 0.612 nan 8.270 nan 0.000 0.490 216 L N 3.361 124.497 121.223 -0.144 0.000 2.264 216 L HA 0.345 4.681 4.340 -0.008 0.000 0.289 216 L C 0.359 177.176 176.870 -0.089 0.000 1.044 216 L CA -0.705 53.917 54.840 -0.364 0.000 0.807 216 L CB 1.203 42.885 42.059 -0.629 0.000 1.192 216 L HN 0.763 nan 8.230 nan 0.000 0.425 217 c N 1.861 120.472 118.600 0.018 0.000 3.070 217 c HA 0.348 4.913 4.570 -0.008 0.000 0.280 217 c C 1.612 175.768 174.090 0.110 0.000 1.264 217 c CA 0.229 56.598 56.329 0.066 0.000 1.690 217 c CB -0.729 41.812 42.510 0.052 0.000 2.049 217 c HN 1.197 nan 8.230 nan 0.000 0.636 218 G N 1.643 110.585 108.800 0.237 0.000 2.574 218 G HA2 -0.092 3.864 3.960 -0.008 0.000 0.286 218 G HA3 -0.092 3.864 3.960 -0.008 0.000 0.286 218 G C 0.732 175.687 174.900 0.091 0.000 1.212 218 G CA 0.575 45.782 45.100 0.180 0.000 0.979 218 G HN 0.853 nan 8.290 nan 0.000 0.557 219 A N -1.478 121.372 122.820 0.050 0.000 2.068 219 A HA 0.791 5.106 4.320 -0.008 0.000 0.206 219 A C 2.317 179.910 177.584 0.015 0.000 1.822 219 A CA 1.896 53.951 52.037 0.030 0.000 0.899 219 A CB -0.240 18.779 19.000 0.032 0.000 1.251 219 A HN 3.047 nan 8.150 nan 0.000 0.599 228 V N 1.606 121.513 119.914 -0.013 0.000 2.904 228 V HA 0.506 4.622 4.120 -0.008 0.000 0.305 228 V C 0.695 176.780 176.094 -0.015 0.000 1.067 228 V CA -0.838 61.454 62.300 -0.014 0.000 1.044 228 V CB 1.018 32.835 31.823 -0.009 0.000 1.050 228 V HN 0.308 nan 8.190 nan 0.000 0.475 229 L N 2.906 124.119 121.223 -0.018 0.000 2.559 229 L HA 0.309 4.644 4.340 -0.008 0.000 0.282 229 L C 1.217 178.079 176.870 -0.012 0.000 1.232 229 L CA 0.585 55.415 54.840 -0.016 0.000 0.885 229 L CB 0.415 42.461 42.059 -0.021 0.000 1.131 229 L HN 1.062 nan 8.230 nan 0.000 0.498 230 A N 3.688 126.502 122.820 -0.009 0.000 2.531 230 A HA 0.184 4.499 4.320 -0.008 0.000 0.236 230 A C 0.404 177.978 177.584 -0.017 0.000 1.062 230 A CA -0.123 51.910 52.037 -0.006 0.000 0.760 230 A CB 0.059 19.062 19.000 0.006 0.000 0.995 230 A HN 0.699 nan 8.150 nan 0.000 0.501 231 S N 0.071 115.763 115.700 -0.013 0.000 2.565 231 S HA 0.474 4.939 4.470 -0.008 0.000 0.274 231 S C 0.267 174.844 174.600 -0.037 0.000 1.309 231 S CA -0.177 58.008 58.200 -0.025 0.000 1.043 231 S CB 0.943 64.139 63.200 -0.008 0.000 0.939 231 S HN 1.241 nan 8.310 nan 0.000 0.504 232 V N 0.366 120.229 119.914 -0.085 0.000 2.919 232 V HA 1.070 5.185 4.120 -0.008 0.000 0.316 232 V C 0.290 176.386 176.094 0.003 0.000 1.077 232 V CA -0.732 61.537 62.300 -0.053 0.000 0.977 232 V CB 1.460 33.172 31.823 -0.185 0.000 1.039 232 V HN 0.873 nan 8.190 nan 0.000 0.441 233 G N -0.534 108.345 108.800 0.131 0.000 2.658 233 G HA2 0.938 4.893 3.960 -0.008 0.000 0.292 233 G HA3 0.938 4.893 3.960 -0.008 0.000 0.292 233 G C -0.436 174.570 174.900 0.177 0.000 1.320 233 G CA -0.425 44.745 45.100 0.117 0.000 0.933 233 G HN 1.685 nan 8.290 nan 0.000 0.476 234 G N -1.291 107.553 108.800 0.072 0.000 2.349 234 G HA2 0.563 4.518 3.960 -0.008 0.000 0.294 234 G HA3 0.563 4.518 3.960 -0.008 0.000 0.294 234 G C -1.338 173.550 174.900 -0.019 0.000 1.380 234 G CA -0.254 44.838 45.100 -0.014 0.000 0.811 234 G HN 1.107 nan 8.290 nan 0.000 0.519 235 S N -0.172 115.516 115.700 -0.020 0.000 2.557 235 S HA 0.623 5.088 4.470 -0.008 0.000 0.291 235 S C -0.387 174.225 174.600 0.019 0.000 1.116 235 S CA -0.522 57.685 58.200 0.011 0.000 0.992 235 S CB 1.689 64.911 63.200 0.036 0.000 1.028 235 S HN 0.764 nan 8.310 nan 0.000 0.484 236 M N 4.880 124.488 119.600 0.012 0.000 2.055 236 M HA 0.441 4.916 4.480 -0.008 0.000 0.346 236 M C -1.518 174.811 176.300 0.048 0.000 1.074 236 M CA -0.653 54.657 55.300 0.016 0.000 1.009 236 M CB 0.039 32.609 32.600 -0.049 0.000 1.423 236 M HN 0.453 nan 8.290 nan 0.000 0.410 237 I N 6.807 127.412 120.570 0.058 0.000 2.308 237 I HA 0.242 4.407 4.170 -0.008 0.000 0.293 237 I C -0.132 175.990 176.117 0.008 0.000 1.078 237 I CA -0.227 61.059 61.300 -0.024 0.000 1.292 237 I CB -0.022 37.893 38.000 -0.141 0.000 1.423 237 I HN 0.726 nan 8.210 nan 0.000 0.493 238 I N 5.097 125.714 120.570 0.079 0.000 2.342 238 I HA 0.395 4.560 4.170 -0.008 0.000 0.291 238 I C 1.161 177.396 176.117 0.196 0.000 1.010 238 I CA 0.220 61.647 61.300 0.212 0.000 1.308 238 I CB 1.346 39.478 38.000 0.221 0.000 1.400 238 I HN 0.848 nan 8.210 nan 0.000 0.488 239 G N 3.759 112.718 108.800 0.265 0.000 2.157 239 G HA2 -0.032 3.923 3.960 -0.008 0.000 0.239 239 G HA3 -0.032 3.923 3.960 -0.008 0.000 0.239 239 G C 0.213 175.242 174.900 0.214 0.000 0.982 239 G CA -0.219 45.033 45.100 0.253 0.000 0.650 239 G HN 1.253 nan 8.290 nan 0.000 0.527 240 G N -1.254 107.540 108.800 -0.011 0.000 2.325 240 G HA2 0.540 4.495 3.960 -0.008 0.000 0.295 240 G HA3 0.540 4.495 3.960 -0.008 0.000 0.295 240 G C -1.519 173.210 174.900 -0.285 0.000 1.274 240 G CA -0.335 44.718 45.100 -0.078 0.000 0.857 240 G HN 0.803 nan 8.290 nan 0.000 0.499 241 I N 1.084 121.596 120.570 -0.095 0.000 2.436 241 I HA 0.329 4.494 4.170 -0.008 0.000 0.289 241 I C -1.306 174.910 176.117 0.165 0.000 1.010 241 I CA -0.627 60.697 61.300 0.041 0.000 1.098 241 I CB 2.130 40.166 38.000 0.061 0.000 1.266 241 I HN 0.339 nan 8.210 nan 0.000 0.434 242 D N 5.627 126.126 120.400 0.165 0.000 2.412 242 D HA 0.177 4.812 4.640 -0.008 0.000 0.224 242 D C 1.023 177.368 176.300 0.074 0.000 1.093 242 D CA -0.195 53.911 54.000 0.177 0.000 0.850 242 D CB 0.714 41.545 40.800 0.052 0.000 1.046 242 D HN 0.505 nan 8.370 nan 0.000 0.507 243 H N 1.403 120.536 119.070 0.105 0.000 2.521 243 H HA -0.090 4.461 4.556 -0.008 0.000 0.286 243 H C 1.813 176.942 175.328 -0.332 0.000 1.034 243 H CA 1.003 56.978 56.048 -0.121 0.000 1.278 243 H CB 0.505 30.216 29.762 -0.085 0.000 1.386 243 H HN 0.372 nan 8.280 nan 0.000 0.567 244 S N 0.496 116.149 115.700 -0.079 0.000 2.522 244 S HA 0.006 4.471 4.470 -0.008 0.000 0.227 244 S C 1.882 176.370 174.600 -0.187 0.000 0.986 244 S CA 0.110 58.238 58.200 -0.121 0.000 0.929 244 S CB -0.364 62.810 63.200 -0.044 0.000 0.769 244 S HN 0.299 nan 8.310 nan 0.000 0.529 245 L N 0.443 121.493 121.223 -0.288 0.000 2.554 245 L HA 0.283 4.618 4.340 -0.008 0.000 0.226 245 L C 0.424 177.136 176.870 -0.264 0.000 1.137 245 L CA 0.005 54.612 54.840 -0.388 0.000 0.863 245 L CB -0.420 41.145 42.059 -0.824 0.000 0.985 245 L HN 0.616 nan 8.230 nan 0.000 0.451 246 Y N -2.329 117.794 120.300 -0.295 0.000 2.625 246 Y HA 0.619 5.162 4.550 -0.011 0.000 0.338 246 Y C -0.479 175.394 175.900 -0.044 0.000 1.123 246 Y CA -1.574 56.454 58.100 -0.120 0.000 1.046 246 Y CB 0.954 39.397 38.460 -0.028 0.000 1.299 246 Y HN -0.099 nan 8.280 nan 0.000 0.464 247 T N -0.539 114.054 114.554 0.065 0.000 2.908 247 T HA 0.806 5.151 4.350 -0.008 0.000 0.290 247 T C 0.326 175.117 174.700 0.151 0.000 1.034 247 T CA -0.196 61.900 62.100 -0.007 0.000 1.010 247 T CB 1.090 69.956 68.868 -0.004 0.000 1.068 247 T HN 2.364 nan 8.240 nan 0.000 0.481 248 G N 1.651 110.511 108.800 0.101 0.000 2.584 248 G HA2 -0.059 3.896 3.960 -0.008 0.000 0.229 248 G HA3 -0.059 3.896 3.960 -0.008 0.000 0.229 248 G C -0.259 174.772 174.900 0.217 0.000 1.320 248 G CA -0.357 44.830 45.100 0.144 0.000 0.891 248 G HN 1.236 nan 8.290 nan 0.000 0.573 249 S N -0.265 115.536 115.700 0.170 0.000 2.554 249 S HA 0.593 5.058 4.470 -0.008 0.000 0.278 249 S C 0.525 175.103 174.600 -0.037 0.000 1.242 249 S CA -0.503 57.727 58.200 0.050 0.000 1.051 249 S CB 1.334 64.491 63.200 -0.072 0.000 0.986 249 S HN 0.624 nan 8.310 nan 0.000 0.502 250 L N 2.855 123.937 121.223 -0.235 0.000 2.313 250 L HA 0.297 4.632 4.340 -0.008 0.000 0.282 250 L C -0.998 175.441 176.870 -0.718 0.000 1.092 250 L CA -0.208 54.323 54.840 -0.516 0.000 0.831 250 L CB 0.393 42.063 42.059 -0.648 0.000 1.159 250 L HN 0.673 nan 8.230 nan 0.000 0.442 251 W N 3.329 124.169 121.300 -0.767 0.000 2.478 251 W HA 0.403 5.057 4.660 -0.010 0.000 0.318 251 W C -0.663 175.158 176.519 -1.163 0.000 1.062 251 W CA -0.197 56.537 57.345 -1.019 0.000 1.210 251 W CB 1.104 29.657 29.460 -1.512 0.000 1.325 251 W HN 0.244 nan 8.180 nan 0.000 0.496 252 Y N 1.779 121.886 120.300 -0.321 0.000 2.341 252 Y HA 0.450 4.995 4.550 -0.008 0.000 0.337 252 Y C 0.599 176.672 175.900 0.288 0.000 1.014 252 Y CA -0.729 57.339 58.100 -0.054 0.000 1.111 252 Y CB 1.977 40.385 38.460 -0.085 0.000 1.194 252 Y HN 0.133 nan 8.280 nan 0.000 0.462 253 T N 5.709 120.600 114.554 0.561 0.000 2.823 253 T HA 0.460 4.805 4.350 -0.008 0.000 0.279 253 T C -2.764 172.108 174.700 0.286 0.000 0.998 253 T CA -2.568 59.820 62.100 0.480 0.000 0.994 253 T CB 0.857 69.968 68.868 0.405 0.000 0.960 253 T HN 0.287 nan 8.240 nan 0.000 0.448 254 P HA 0.283 nan 4.420 nan 0.000 0.271 254 P C -0.396 176.996 177.300 0.155 0.000 1.218 254 P CA -0.280 62.913 63.100 0.155 0.000 0.780 254 P CB 0.479 32.252 31.700 0.122 0.000 0.901 255 I N 3.297 123.956 120.570 0.148 0.000 2.406 255 I HA 0.113 4.278 4.170 -0.008 0.000 0.293 255 I C 2.148 178.348 176.117 0.138 0.000 1.101 255 I CA -0.008 61.401 61.300 0.180 0.000 1.334 255 I CB 0.269 38.401 38.000 0.220 0.000 1.421 255 I HN 0.425 nan 8.210 nan 0.000 0.513 256 R N 5.738 126.333 120.500 0.159 0.000 2.081 256 R HA -0.024 4.312 4.340 -0.008 0.000 0.235 256 R C 0.768 177.123 176.300 0.091 0.000 1.131 256 R CA 1.329 57.504 56.100 0.125 0.000 0.960 256 R CB 0.267 30.658 30.300 0.152 0.000 0.856 256 R HN 0.606 nan 8.270 nan 0.000 0.436 257 R N -0.267 120.320 120.500 0.146 0.000 2.604 257 R HA 0.104 4.439 4.340 -0.008 0.000 0.270 257 R C -1.585 174.784 176.300 0.115 0.000 1.052 257 R CA -0.518 55.611 56.100 0.048 0.000 0.902 257 R CB 1.567 31.806 30.300 -0.101 0.000 1.233 257 R HN 0.086 nan 8.270 nan 0.000 0.455 258 E N 4.800 124.895 120.200 -0.175 0.000 1.892 258 E HA 0.077 4.422 4.350 -0.008 0.000 0.271 258 E C -0.243 176.260 176.600 -0.162 0.000 1.146 258 E CA -0.099 55.917 56.400 -0.639 0.000 1.096 258 E CB 0.203 29.196 29.700 -1.178 0.000 1.155 258 E HN 0.483 nan 8.360 nan 0.000 0.458 259 W N 1.096 122.330 121.300 -0.109 0.000 4.526 259 W HA 0.204 4.860 4.660 -0.006 0.000 0.175 259 W C -0.020 176.467 176.519 -0.054 0.000 3.132 259 W CA -0.313 57.008 57.345 -0.040 0.000 1.746 259 W CB -0.805 28.616 29.460 -0.066 0.000 1.875 259 W HN 0.019 nan 8.180 nan 0.000 0.544 260 Y N 0.621 120.680 120.300 -0.403 0.000 2.240 260 Y HA 0.199 4.744 4.550 -0.009 0.000 0.341 260 Y C 0.042 175.886 175.900 -0.094 0.000 1.326 260 Y CA -0.138 57.750 58.100 -0.353 0.000 1.569 260 Y CB -0.095 37.997 38.460 -0.614 0.000 1.426 260 Y HN -0.143 nan 8.280 nan 0.000 0.587 261 Y N 0.834 121.327 120.300 0.321 0.000 2.570 261 Y HA 0.089 4.635 4.550 -0.006 0.000 0.336 261 Y C 0.463 176.506 175.900 0.239 0.000 1.284 261 Y CA -0.292 58.014 58.100 0.343 0.000 1.761 261 Y CB -0.410 38.277 38.460 0.379 0.000 1.724 261 Y HN 0.411 nan 8.280 nan 0.000 0.455 262 E N 2.730 123.134 120.200 0.339 0.000 2.289 262 E HA 0.404 4.749 4.350 -0.008 0.000 0.278 262 E C -0.697 176.051 176.600 0.246 0.000 1.032 262 E CA -0.454 56.115 56.400 0.282 0.000 0.854 262 E CB 0.796 30.767 29.700 0.450 0.000 1.046 262 E HN 0.417 nan 8.360 nan 0.000 0.409 263 V N 1.687 121.710 119.914 0.182 0.000 3.158 263 V HA 0.581 4.696 4.120 -0.008 0.000 0.311 263 V C -0.624 175.535 176.094 0.108 0.000 1.181 263 V CA -1.081 61.305 62.300 0.144 0.000 1.054 263 V CB 1.837 33.736 31.823 0.126 0.000 1.085 263 V HN 0.503 nan 8.190 nan 0.000 0.446 264 I N 2.093 122.711 120.570 0.080 0.000 2.362 264 I HA 0.506 4.672 4.170 -0.008 0.000 0.289 264 I C -0.371 175.753 176.117 0.012 0.000 0.994 264 I CA -0.517 60.821 61.300 0.064 0.000 1.158 264 I CB 1.394 39.437 38.000 0.072 0.000 1.315 264 I HN 0.591 nan 8.210 nan 0.000 0.451 265 I N 6.609 127.194 120.570 0.025 0.000 2.331 265 I HA 0.153 4.318 4.170 -0.008 0.000 0.292 265 I C 1.193 177.362 176.117 0.086 0.000 0.998 265 I CA -0.237 61.050 61.300 -0.022 0.000 1.267 265 I CB 1.682 39.647 38.000 -0.058 0.000 1.386 265 I HN 0.488 nan 8.210 nan 0.000 0.476 266 V N 2.927 122.862 119.914 0.035 0.000 3.661 266 V HA 0.402 4.518 4.120 -0.008 0.000 0.271 266 V C 0.565 176.726 176.094 0.111 0.000 1.315 266 V CA 0.158 62.512 62.300 0.090 0.000 1.072 266 V CB -0.138 31.696 31.823 0.019 0.000 0.830 266 V HN 0.867 nan 8.190 nan 0.000 0.443 267 R N -0.149 120.329 120.500 -0.036 0.000 2.664 267 R HA 0.599 4.935 4.340 -0.008 0.000 0.260 267 R C -2.488 173.627 176.300 -0.309 0.000 1.062 267 R CA 0.061 56.066 56.100 -0.158 0.000 0.902 267 R CB 2.487 32.551 30.300 -0.394 0.000 1.258 267 R HN 0.363 nan 8.270 nan 0.000 0.465 268 V N 1.414 121.077 119.914 -0.417 0.000 2.808 268 V HA 0.646 4.761 4.120 -0.008 0.000 0.308 268 V C -1.466 174.555 176.094 -0.122 0.000 1.099 268 V CA -0.357 61.768 62.300 -0.292 0.000 0.920 268 V CB 2.177 33.690 31.823 -0.517 0.000 1.014 268 V HN 0.935 nan 8.190 nan 0.000 0.425 269 E N 5.780 125.959 120.200 -0.035 0.000 2.256 269 E HA 0.618 4.964 4.350 -0.008 0.000 0.267 269 E C -1.251 175.338 176.600 -0.017 0.000 0.892 269 E CA -0.914 55.480 56.400 -0.010 0.000 0.775 269 E CB 2.472 32.197 29.700 0.043 0.000 1.207 269 E HN 0.677 nan 8.360 nan 0.000 0.420 270 I N 2.762 123.329 120.570 -0.005 0.000 2.382 270 I HA 0.223 4.388 4.170 -0.008 0.000 0.286 270 I C -0.182 175.957 176.117 0.037 0.000 1.002 270 I CA -0.746 60.564 61.300 0.017 0.000 1.135 270 I CB 0.800 38.803 38.000 0.006 0.000 1.288 270 I HN 0.587 nan 8.210 nan 0.000 0.448 271 N N 5.125 123.861 118.700 0.061 0.000 2.705 271 N HA -0.203 4.533 4.740 -0.008 0.000 0.255 271 N C 1.228 176.762 175.510 0.040 0.000 1.008 271 N CA 1.346 54.433 53.050 0.062 0.000 0.742 271 N CB -0.770 37.760 38.487 0.071 0.000 0.906 271 N HN 1.138 nan 8.380 nan 0.000 0.541 272 G N -1.337 107.481 108.800 0.030 0.000 2.220 272 G HA2 -0.389 3.566 3.960 -0.008 0.000 0.269 272 G HA3 -0.389 3.566 3.960 -0.008 0.000 0.269 272 G C 0.024 174.930 174.900 0.009 0.000 0.977 272 G CA 0.875 45.989 45.100 0.022 0.000 0.634 272 G HN 0.710 nan 8.290 nan 0.000 0.539 273 Q N 1.384 121.188 119.800 0.008 0.000 2.314 273 Q HA 0.510 4.845 4.340 -0.008 0.000 0.257 273 Q C -0.198 175.795 176.000 -0.013 0.000 0.975 273 Q CA -0.470 55.331 55.803 -0.003 0.000 0.933 273 Q CB 0.892 29.629 28.738 -0.001 0.000 1.195 273 Q HN 0.285 nan 8.270 nan 0.000 0.426 274 D N 3.583 123.967 120.400 -0.026 0.000 2.417 274 D HA -0.043 4.592 4.640 -0.008 0.000 0.250 274 D C 0.600 176.897 176.300 -0.006 0.000 1.166 274 D CA 0.297 54.277 54.000 -0.033 0.000 0.881 274 D CB 0.750 41.516 40.800 -0.056 0.000 1.164 274 D HN 0.779 nan 8.370 nan 0.000 0.467 275 L N 3.336 124.571 121.223 0.020 0.000 2.353 275 L HA -0.113 4.222 4.340 -0.008 0.000 0.220 275 L C 1.264 178.167 176.870 0.056 0.000 1.133 275 L CA 0.592 55.462 54.840 0.051 0.000 0.798 275 L CB -0.473 41.652 42.059 0.109 0.000 0.922 275 L HN 0.649 nan 8.230 nan 0.000 0.445 276 K N -0.024 120.409 120.400 0.055 0.000 3.071 276 K HA -0.191 4.124 4.320 -0.008 0.000 0.265 276 K C -0.153 176.443 176.600 -0.007 0.000 1.060 276 K CA 0.580 56.876 56.287 0.015 0.000 0.767 276 K CB -1.371 31.123 32.500 -0.011 0.000 1.241 276 K HN 0.330 nan 8.250 nan 0.000 0.486 277 M N 0.407 120.010 119.600 0.004 0.000 2.409 277 M HA 0.149 4.624 4.480 -0.008 0.000 0.329 277 M C 0.450 176.584 176.300 -0.277 0.000 1.180 277 M CA -0.757 54.445 55.300 -0.163 0.000 1.053 277 M CB 0.794 33.240 32.600 -0.256 0.000 1.586 277 M HN -0.006 nan 8.290 nan 0.000 0.461 278 D N 1.479 121.720 120.400 -0.264 0.000 2.472 278 D HA -0.028 4.607 4.640 -0.008 0.000 0.248 278 D C 1.103 177.158 176.300 -0.409 0.000 1.174 278 D CA -0.127 53.725 54.000 -0.247 0.000 0.883 278 D CB 0.883 41.570 40.800 -0.188 0.000 1.149 278 D HN 0.841 nan 8.370 nan 0.000 0.488 279 c N 3.922 122.344 118.600 -0.297 0.000 2.409 279 c HA -0.063 4.502 4.570 -0.008 0.000 0.288 279 c C 2.050 176.012 174.090 -0.213 0.000 1.395 279 c CA 0.022 56.183 56.329 -0.280 0.000 1.792 279 c CB -0.668 41.853 42.510 0.018 0.000 1.847 279 c HN 0.609 nan 8.230 nan 0.000 0.534 280 K N 0.905 121.203 120.400 -0.169 0.000 2.147 280 K HA -0.106 4.209 4.320 -0.008 0.000 0.205 280 K C 2.130 178.683 176.600 -0.078 0.000 1.049 280 K CA 1.497 57.738 56.287 -0.077 0.000 0.936 280 K CB -0.188 32.272 32.500 -0.066 0.000 0.722 280 K HN 0.593 nan 8.250 nan 0.000 0.446 281 E N 0.148 120.200 120.200 -0.247 0.000 2.204 281 E HA -0.169 4.176 4.350 -0.008 0.000 0.195 281 E C 1.819 178.412 176.600 -0.012 0.000 0.990 281 E CA 1.161 57.443 56.400 -0.197 0.000 0.821 281 E CB -0.154 29.351 29.700 -0.324 0.000 0.750 281 E HN 0.417 nan 8.360 nan 0.000 0.477 282 Y N 1.012 121.341 120.300 0.049 0.000 2.373 282 Y HA -0.023 4.523 4.550 -0.007 0.000 0.293 282 Y C 1.302 177.239 175.900 0.061 0.000 1.129 282 Y CA 0.578 58.704 58.100 0.043 0.000 1.226 282 Y CB -0.161 38.303 38.460 0.006 0.000 1.000 282 Y HN 0.041 nan 8.280 nan 0.000 0.549 283 N N -0.872 117.953 118.700 0.208 0.000 2.535 283 N HA 0.011 4.746 4.740 -0.008 0.000 0.294 283 N C -1.178 174.438 175.510 0.176 0.000 1.408 283 N CA -0.103 53.044 53.050 0.160 0.000 0.927 283 N CB 0.161 38.730 38.487 0.136 0.000 1.276 283 N HN 0.222 nan 8.380 nan 0.000 0.505 284 Y N 2.529 122.857 120.300 0.046 0.000 2.402 284 Y HA 0.186 4.732 4.550 -0.008 0.000 0.332 284 Y C 0.658 176.577 175.900 0.032 0.000 0.960 284 Y CA -1.039 57.080 58.100 0.032 0.000 1.228 284 Y CB 0.608 39.075 38.460 0.011 0.000 1.120 284 Y HN 0.030 nan 8.280 nan 0.000 0.491 285 D N 4.363 124.552 120.400 -0.351 0.000 2.349 285 D HA 0.087 4.722 4.640 -0.008 0.000 0.214 285 D C -0.482 175.839 176.300 0.035 0.000 1.063 285 D CA 0.091 54.007 54.000 -0.139 0.000 0.847 285 D CB 0.291 40.991 40.800 -0.168 0.000 0.933 285 D HN 0.670 nan 8.370 nan 0.000 0.513 286 K N -1.944 118.470 120.400 0.023 0.000 2.685 286 K HA 0.491 4.806 4.320 -0.008 0.000 0.290 286 K C -1.728 174.884 176.600 0.021 0.000 1.018 286 K CA -0.860 55.470 56.287 0.071 0.000 0.860 286 K CB 1.075 33.635 32.500 0.100 0.000 1.498 286 K HN -0.181 nan 8.250 nan 0.000 0.390 287 S N 0.987 116.714 115.700 0.045 0.000 2.532 287 S HA 0.688 5.153 4.470 -0.008 0.000 0.299 287 S C -0.635 173.976 174.600 0.018 0.000 1.105 287 S CA -0.849 57.363 58.200 0.020 0.000 1.018 287 S CB 0.619 63.848 63.200 0.048 0.000 1.021 287 S HN 0.588 nan 8.310 nan 0.000 0.483 288 I N -0.702 119.858 120.570 -0.018 0.000 2.934 288 I HA 0.794 4.960 4.170 -0.008 0.000 0.306 288 I C -1.308 174.864 176.117 0.091 0.000 1.110 288 I CA -1.262 60.056 61.300 0.031 0.000 1.019 288 I CB 1.875 39.818 38.000 -0.095 0.000 1.227 288 I HN 0.265 nan 8.210 nan 0.000 0.434 289 V N 2.826 122.856 119.914 0.193 0.000 2.350 289 V HA 0.395 4.510 4.120 -0.008 0.000 0.276 289 V C -0.913 175.338 176.094 0.262 0.000 1.028 289 V CA 0.079 62.509 62.300 0.217 0.000 0.860 289 V CB 0.831 32.773 31.823 0.198 0.000 0.990 289 V HN 0.750 nan 8.190 nan 0.000 0.453 290 D N 2.953 123.457 120.400 0.174 0.000 2.358 290 D HA 0.214 4.849 4.640 -0.008 0.000 0.253 290 D C 1.133 177.487 176.300 0.090 0.000 1.288 290 D CA -0.051 54.025 54.000 0.128 0.000 0.950 290 D CB 1.764 42.605 40.800 0.069 0.000 1.197 290 D HN 0.468 nan 8.370 nan 0.000 0.550 291 S N 1.225 116.965 115.700 0.067 0.000 2.469 291 S HA -0.042 4.423 4.470 -0.008 0.000 0.238 291 S C 1.839 176.457 174.600 0.031 0.000 0.998 291 S CA 0.741 58.963 58.200 0.037 0.000 0.957 291 S CB -0.020 63.156 63.200 -0.040 0.000 0.764 291 S HN 0.403 nan 8.310 nan 0.000 0.514 292 G N 0.329 109.127 108.800 -0.003 0.000 2.985 292 G HA2 0.289 4.244 3.960 -0.008 0.000 0.209 292 G HA3 0.289 4.244 3.960 -0.008 0.000 0.209 292 G C 0.130 175.019 174.900 -0.017 0.000 1.165 292 G CA 0.069 45.144 45.100 -0.043 0.000 0.776 292 G HN 0.485 nan 8.290 nan 0.000 0.541 293 T N -0.321 114.242 114.554 0.015 0.000 2.829 293 T HA 0.395 4.740 4.350 -0.008 0.000 0.280 293 T C 1.149 175.874 174.700 0.041 0.000 0.999 293 T CA -0.385 61.724 62.100 0.015 0.000 0.983 293 T CB 2.082 70.952 68.868 0.003 0.000 0.968 293 T HN -0.064 nan 8.240 nan 0.000 0.446 294 T N 2.659 117.234 114.554 0.036 0.000 2.770 294 T HA 0.028 4.374 4.350 -0.008 0.000 0.258 294 T C 1.018 175.742 174.700 0.041 0.000 1.039 294 T CA 0.785 62.915 62.100 0.050 0.000 1.143 294 T CB -0.069 68.822 68.868 0.038 0.000 0.866 294 T HN 0.391 nan 8.240 nan 0.000 0.428 295 N N 1.451 120.158 118.700 0.012 0.000 2.483 295 N HA 0.313 5.048 4.740 -0.008 0.000 0.269 295 N C -0.703 174.802 175.510 -0.009 0.000 1.209 295 N CA -0.684 52.358 53.050 -0.013 0.000 0.969 295 N CB 0.371 38.830 38.487 -0.047 0.000 1.173 295 N HN 0.086 nan 8.380 nan 0.000 0.475 296 L N 1.733 122.942 121.223 -0.023 0.000 2.485 296 L HA 0.174 4.509 4.340 -0.008 0.000 0.279 296 L C -0.057 176.799 176.870 -0.024 0.000 1.124 296 L CA 0.261 55.090 54.840 -0.018 0.000 0.888 296 L CB -0.384 41.658 42.059 -0.029 0.000 1.217 296 L HN 0.322 nan 8.230 nan 0.000 0.464 297 R N 6.013 126.502 120.500 -0.019 0.000 2.346 297 R HA 0.671 5.006 4.340 -0.008 0.000 0.311 297 R C -1.131 175.174 176.300 0.008 0.000 0.983 297 R CA -0.736 55.347 56.100 -0.028 0.000 0.880 297 R CB 1.250 31.518 30.300 -0.054 0.000 1.100 297 R HN 0.604 nan 8.270 nan 0.000 0.453 298 L N 3.638 124.890 121.223 0.048 0.000 2.370 298 L HA 0.508 4.843 4.340 -0.008 0.000 0.266 298 L C -2.340 174.600 176.870 0.116 0.000 1.002 298 L CA -2.779 52.131 54.840 0.116 0.000 0.818 298 L CB 2.306 44.496 42.059 0.218 0.000 1.325 298 L HN 0.281 nan 8.230 nan 0.000 0.418 299 P HA -0.010 nan 4.420 nan 0.000 0.267 299 P C 0.264 177.685 177.300 0.201 0.000 1.200 299 P CA -0.093 63.109 63.100 0.171 0.000 0.772 299 P CB 0.701 32.563 31.700 0.271 0.000 0.855 300 K N 3.284 123.792 120.400 0.179 0.000 2.049 300 K HA -0.298 4.017 4.320 -0.008 0.000 0.219 300 K C 1.814 178.538 176.600 0.207 0.000 1.056 300 K CA 2.288 58.683 56.287 0.179 0.000 0.946 300 K CB -0.224 32.362 32.500 0.144 0.000 0.723 300 K HN 0.293 nan 8.250 nan 0.000 0.453 301 K N 0.097 120.588 120.400 0.153 0.000 2.097 301 K HA -0.105 4.211 4.320 -0.008 0.000 0.205 301 K C 1.852 178.519 176.600 0.111 0.000 1.050 301 K CA 1.382 57.727 56.287 0.097 0.000 0.938 301 K CB 0.124 32.637 32.500 0.022 0.000 0.718 301 K HN 0.069 nan 8.250 nan 0.000 0.442 302 V N 1.082 121.091 119.914 0.159 0.000 2.358 302 V HA -0.202 3.914 4.120 -0.008 0.000 0.246 302 V C 2.021 178.213 176.094 0.164 0.000 1.047 302 V CA 1.768 64.177 62.300 0.182 0.000 1.035 302 V CB -0.659 31.318 31.823 0.257 0.000 0.658 302 V HN 0.333 nan 8.190 nan 0.000 0.452 303 F N 1.356 121.347 119.950 0.068 0.000 2.095 303 F HA -0.239 4.283 4.527 -0.009 0.000 0.298 303 F C 2.438 178.269 175.800 0.051 0.000 1.104 303 F CA 2.303 60.339 58.000 0.060 0.000 1.232 303 F CB -0.103 38.936 39.000 0.065 0.000 0.987 303 F HN 0.173 nan 8.300 nan 0.000 0.475 304 E N 0.204 120.432 120.200 0.047 0.000 2.077 304 E HA -0.212 4.134 4.350 -0.008 0.000 0.193 304 E C 2.356 178.869 176.600 -0.145 0.000 0.989 304 E CA 1.041 57.394 56.400 -0.079 0.000 0.800 304 E CB -0.424 29.308 29.700 0.052 0.000 0.746 304 E HN 0.536 nan 8.360 nan 0.000 0.452 305 A N 1.447 124.225 122.820 -0.070 0.000 1.877 305 A HA -0.142 4.173 4.320 -0.008 0.000 0.216 305 A C 2.385 179.901 177.584 -0.114 0.000 1.186 305 A CA 1.733 53.729 52.037 -0.068 0.000 0.620 305 A CB -0.757 18.239 19.000 -0.007 0.000 0.822 305 A HN 0.304 nan 8.150 nan 0.000 0.443 306 A N -0.498 122.246 122.820 -0.127 0.000 1.851 306 A HA -0.076 4.239 4.320 -0.008 0.000 0.216 306 A C 2.250 179.698 177.584 -0.227 0.000 1.195 306 A CA 2.026 53.973 52.037 -0.149 0.000 0.622 306 A CB -1.187 17.736 19.000 -0.127 0.000 0.831 306 A HN 0.450 nan 8.150 nan 0.000 0.444 307 V N 0.555 120.229 119.914 -0.400 0.000 2.332 307 V HA -0.309 3.806 4.120 -0.008 0.000 0.248 307 V C 2.582 178.380 176.094 -0.493 0.000 1.055 307 V CA 2.477 64.477 62.300 -0.499 0.000 1.038 307 V CB -0.715 30.691 31.823 -0.695 0.000 0.651 307 V HN 0.699 nan 8.190 nan 0.000 0.450 308 K N -0.095 120.092 120.400 -0.354 0.000 2.020 308 K HA -0.261 4.054 4.320 -0.008 0.000 0.212 308 K C 2.483 178.948 176.600 -0.224 0.000 1.050 308 K CA 2.165 58.288 56.287 -0.274 0.000 0.929 308 K CB -0.403 31.993 32.500 -0.174 0.000 0.714 308 K HN 0.421 nan 8.250 nan 0.000 0.443 309 S N 0.294 115.895 115.700 -0.164 0.000 2.383 309 S HA -0.064 4.402 4.470 -0.008 0.000 0.227 309 S C 1.937 176.493 174.600 -0.073 0.000 1.026 309 S CA 1.001 59.143 58.200 -0.096 0.000 0.981 309 S CB -0.205 62.958 63.200 -0.062 0.000 0.818 309 S HN 0.354 nan 8.310 nan 0.000 0.472 310 I N 0.905 121.413 120.570 -0.103 0.000 2.286 310 I HA -0.130 4.035 4.170 -0.008 0.000 0.245 310 I C 2.565 178.666 176.117 -0.027 0.000 1.104 310 I CA 1.015 62.326 61.300 0.019 0.000 1.397 310 I CB -0.278 37.783 38.000 0.102 0.000 1.072 310 I HN 0.224 nan 8.210 nan 0.000 0.417 311 K N 1.123 121.289 120.400 -0.389 0.000 2.009 311 K HA -0.207 4.108 4.320 -0.008 0.000 0.210 311 K C 2.319 178.874 176.600 -0.076 0.000 1.049 311 K CA 1.753 57.816 56.287 -0.373 0.000 0.929 311 K CB -0.373 31.764 32.500 -0.605 0.000 0.714 311 K HN 0.312 nan 8.250 nan 0.000 0.440 312 A N 1.553 124.315 122.820 -0.097 0.000 1.873 312 A HA -0.220 4.095 4.320 -0.008 0.000 0.218 312 A C 2.407 179.991 177.584 0.001 0.000 1.193 312 A CA 2.277 54.288 52.037 -0.042 0.000 0.629 312 A CB -0.997 17.972 19.000 -0.050 0.000 0.826 312 A HN 0.392 nan 8.150 nan 0.000 0.447 313 A N -0.127 122.707 122.820 0.022 0.000 1.940 313 A HA -0.047 4.268 4.320 -0.008 0.000 0.219 313 A C 2.079 179.685 177.584 0.036 0.000 1.176 313 A CA 2.112 54.177 52.037 0.045 0.000 0.631 313 A CB -0.776 18.277 19.000 0.088 0.000 0.814 313 A HN 1.185 nan 8.150 nan 0.000 0.446 314 S N -0.179 115.561 115.700 0.066 0.000 2.526 314 S HA 0.216 4.681 4.470 -0.008 0.000 0.247 314 S C 1.242 175.889 174.600 0.079 0.000 1.076 314 S CA 0.481 58.685 58.200 0.007 0.000 1.105 314 S CB -0.286 62.895 63.200 -0.033 0.000 0.793 314 S HN 0.728 nan 8.310 nan 0.000 0.458 315 S N 1.755 117.478 115.700 0.038 0.000 2.356 315 S HA -0.122 4.343 4.470 -0.008 0.000 0.223 315 S C 1.338 175.932 174.600 -0.009 0.000 1.032 315 S CA 1.105 59.320 58.200 0.026 0.000 1.005 315 S CB -1.782 61.419 63.200 0.001 0.000 0.867 315 S HN 0.865 nan 8.310 nan 0.000 0.449 316 T N 0.728 115.264 114.554 -0.030 0.000 2.908 316 T HA 0.350 4.695 4.350 -0.008 0.000 0.301 316 T C -0.181 174.469 174.700 -0.083 0.000 1.019 316 T CA 0.214 62.282 62.100 -0.053 0.000 1.152 316 T CB -0.289 68.547 68.868 -0.053 0.000 0.966 316 T HN 0.666 nan 8.240 nan 0.000 0.540 317 E N 0.424 120.547 120.200 -0.129 0.000 7.836 317 E HA -0.100 4.246 4.350 -0.008 0.000 0.464 317 E C -1.056 175.314 176.600 -0.383 0.000 0.603 317 E CA 0.089 56.322 56.400 -0.278 0.000 1.065 317 E CB 0.125 29.662 29.700 -0.272 0.000 0.978 317 E HN 0.790 nan 8.360 nan 0.000 0.262 318 K N 3.284 123.356 120.400 -0.547 0.000 2.443 318 K HA 0.510 4.826 4.320 -0.008 0.000 0.252 318 K C -1.441 174.834 176.600 -0.542 0.000 0.933 318 K CA -0.523 55.545 56.287 -0.364 0.000 0.792 318 K CB 0.669 33.085 32.500 -0.140 0.000 1.185 318 K HN 0.312 nan 8.250 nan 0.000 0.425 319 F N 3.137 123.174 119.950 0.145 0.000 2.507 319 F HA 0.485 5.008 4.527 -0.007 0.000 0.327 319 F C -1.762 174.127 175.800 0.149 0.000 1.068 319 F CA -2.296 55.711 58.000 0.010 0.000 0.965 319 F CB 1.176 40.027 39.000 -0.249 0.000 1.192 319 F HN 0.330 nan 8.300 nan 0.000 0.476 320 P HA 0.091 nan 4.420 nan 0.000 0.275 320 P C 0.152 177.651 177.300 0.332 0.000 1.227 320 P CA -0.241 62.995 63.100 0.226 0.000 0.781 320 P CB 0.592 32.374 31.700 0.137 0.000 0.906 321 D N 1.854 122.462 120.400 0.348 0.000 2.384 321 D HA -0.109 4.526 4.640 -0.008 0.000 0.222 321 D C 1.681 178.156 176.300 0.292 0.000 0.976 321 D CA 0.841 55.094 54.000 0.422 0.000 0.915 321 D CB -0.790 40.188 40.800 0.295 0.000 0.896 321 D HN 0.515 nan 8.370 nan 0.000 0.523 322 G N 0.470 109.399 108.800 0.215 0.000 2.422 322 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.218 322 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.218 322 G C 1.243 176.240 174.900 0.162 0.000 1.140 322 G CA 0.420 45.619 45.100 0.166 0.000 0.775 322 G HN 0.321 nan 8.290 nan 0.000 0.545 323 F N 0.462 120.393 119.950 -0.031 0.000 2.113 323 F HA 0.035 4.556 4.527 -0.010 0.000 0.297 323 F C 2.262 177.937 175.800 -0.207 0.000 1.103 323 F CA 1.006 58.888 58.000 -0.197 0.000 1.248 323 F CB -0.434 38.304 39.000 -0.436 0.000 0.999 323 F HN 0.208 nan 8.300 nan 0.000 0.475 324 W N 0.693 121.809 121.300 -0.307 0.000 2.392 324 W HA -0.063 4.593 4.660 -0.007 0.000 0.279 324 W C 1.908 178.437 176.519 0.017 0.000 1.225 324 W CA 0.560 57.594 57.345 -0.518 0.000 1.233 324 W CB -0.556 28.731 29.460 -0.288 0.000 1.122 324 W HN 0.003 nan 8.180 nan 0.000 0.561 325 L N 0.525 121.913 121.223 0.275 0.000 2.599 325 L HA 0.196 4.532 4.340 -0.008 0.000 0.230 325 L C 1.905 178.895 176.870 0.201 0.000 1.141 325 L CA 0.706 55.711 54.840 0.274 0.000 0.877 325 L CB -1.020 41.158 42.059 0.198 0.000 1.009 325 L HN 0.280 nan 8.230 nan 0.000 0.447 326 G N 1.066 109.969 108.800 0.172 0.000 2.153 326 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.252 326 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.252 326 G C 0.757 175.713 174.900 0.093 0.000 0.994 326 G CA 0.823 46.004 45.100 0.135 0.000 0.698 326 G HN 0.687 nan 8.290 nan 0.000 0.521 327 E N -1.259 118.997 120.200 0.094 0.000 2.447 327 E HA 0.255 4.600 4.350 -0.008 0.000 0.204 327 E C 1.032 177.685 176.600 0.088 0.000 0.977 327 E CA 0.040 56.488 56.400 0.081 0.000 0.950 327 E CB 0.324 30.069 29.700 0.075 0.000 0.975 327 E HN 0.522 nan 8.360 nan 0.000 0.496 328 Q N 1.249 121.117 119.800 0.114 0.000 2.257 328 Q HA 0.454 4.789 4.340 -0.008 0.000 0.262 328 Q C -1.177 174.928 176.000 0.175 0.000 0.997 328 Q CA -1.126 54.751 55.803 0.123 0.000 0.873 328 Q CB 1.456 30.274 28.738 0.134 0.000 1.312 328 Q HN 0.237 nan 8.270 nan 0.000 0.450 329 L N 0.246 121.538 121.223 0.115 0.000 2.334 329 L HA 0.847 5.182 4.340 -0.008 0.000 0.272 329 L C -0.902 175.960 176.870 -0.013 0.000 1.020 329 L CA -0.872 54.032 54.840 0.106 0.000 0.812 329 L CB 1.195 43.282 42.059 0.047 0.000 1.264 329 L HN 0.361 nan 8.230 nan 0.000 0.439 330 V N 1.071 120.925 119.914 -0.101 0.000 2.680 330 V HA 0.766 4.881 4.120 -0.008 0.000 0.309 330 V C -0.969 174.908 176.094 -0.362 0.000 1.052 330 V CA -0.233 61.846 62.300 -0.368 0.000 0.908 330 V CB 1.651 33.010 31.823 -0.773 0.000 1.001 330 V HN 1.079 nan 8.190 nan 0.000 0.431 331 c N 6.217 124.488 118.600 -0.548 0.000 2.482 331 c HA 0.679 5.244 4.570 -0.008 0.000 0.317 331 c C -0.771 172.979 174.090 -0.566 0.000 1.197 331 c CA -1.118 54.976 56.329 -0.391 0.000 1.432 331 c CB 1.014 43.389 42.510 -0.226 0.000 2.062 331 c HN 0.909 nan 8.230 nan 0.000 0.471 332 W N 1.182 122.471 121.300 -0.018 0.000 2.761 332 W HA 0.559 5.213 4.660 -0.011 0.000 0.340 332 W C -0.689 175.806 176.519 -0.039 0.000 1.072 332 W CA -0.463 56.868 57.345 -0.022 0.000 1.215 332 W CB 1.661 31.111 29.460 -0.016 0.000 1.420 332 W HN 0.529 nan 8.180 nan 0.000 0.519 333 Q N 1.464 121.370 119.800 0.177 0.000 2.303 333 Q HA 0.636 4.971 4.340 -0.008 0.000 0.267 333 Q C -0.799 175.253 176.000 0.087 0.000 1.011 333 Q CA -0.201 55.657 55.803 0.093 0.000 0.740 333 Q CB 2.107 30.867 28.738 0.035 0.000 1.250 333 Q HN 0.441 nan 8.270 nan 0.000 0.458 334 A N 0.838 123.704 122.820 0.076 0.000 2.574 334 A HA 0.773 5.089 4.320 -0.008 0.000 0.297 334 A C 0.496 178.121 177.584 0.069 0.000 1.062 334 A CA -0.113 51.973 52.037 0.081 0.000 0.686 334 A CB 1.165 20.196 19.000 0.052 0.000 1.285 334 A HN 1.021 nan 8.150 nan 0.000 0.403 335 G N 0.694 109.542 108.800 0.079 0.000 2.148 335 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.254 335 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.254 335 G C 0.765 175.673 174.900 0.014 0.000 0.981 335 G CA 1.675 46.816 45.100 0.070 0.000 0.670 335 G HN 2.131 nan 8.290 nan 0.000 0.528 336 T N -2.363 112.181 114.554 -0.018 0.000 3.044 336 T HA 0.291 4.636 4.350 -0.008 0.000 0.250 336 T C 1.157 175.643 174.700 -0.357 0.000 1.081 336 T CA 0.882 62.928 62.100 -0.090 0.000 1.040 336 T CB 0.169 69.048 68.868 0.018 0.000 0.962 336 T HN 0.477 nan 8.240 nan 0.000 0.506 337 T N 5.600 119.828 114.554 -0.542 0.000 2.718 337 T HA 0.070 4.415 4.350 -0.008 0.000 0.265 337 T C -2.169 171.816 174.700 -1.192 0.000 1.014 337 T CA -0.329 60.997 62.100 -1.290 0.000 1.172 337 T CB 0.303 68.301 68.868 -1.449 0.000 1.007 337 T HN 0.277 nan 8.240 nan 0.000 0.500 338 P HA 0.117 nan 4.420 nan 0.000 0.220 338 P C 0.319 177.435 177.300 -0.308 0.000 1.806 338 P CA -0.346 62.424 63.100 -0.550 0.000 0.976 338 P CB -0.311 31.153 31.700 -0.393 0.000 1.952 339 W N 1.081 122.295 121.300 -0.144 0.000 2.305 339 W HA -0.200 4.454 4.660 -0.009 0.000 0.308 339 W C 1.993 178.546 176.519 0.057 0.000 1.226 339 W CA 0.590 57.926 57.345 -0.016 0.000 1.253 339 W CB -1.241 28.167 29.460 -0.087 0.000 1.146 339 W HN 0.209 nan 8.180 nan 0.000 0.507 340 N N 0.831 119.646 118.700 0.191 0.000 2.519 340 N HA -0.125 4.611 4.740 -0.008 0.000 0.186 340 N C 1.526 177.063 175.510 0.045 0.000 1.062 340 N CA 1.657 54.758 53.050 0.086 0.000 0.910 340 N CB -0.500 37.967 38.487 -0.034 0.000 0.958 340 N HN 0.437 nan 8.380 nan 0.000 0.445 341 I N -3.103 117.460 120.570 -0.011 0.000 3.603 341 I HA 0.145 4.310 4.170 -0.008 0.000 0.297 341 I C -0.403 175.626 176.117 -0.147 0.000 1.269 341 I CA 0.124 61.350 61.300 -0.123 0.000 1.361 341 I CB -0.039 37.816 38.000 -0.240 0.000 1.063 341 I HN -0.292 nan 8.210 nan 0.000 0.448 342 F N 4.264 124.324 119.950 0.184 0.000 2.408 342 F HA 0.552 5.076 4.527 -0.005 0.000 0.344 342 F C -2.073 173.884 175.800 0.261 0.000 1.112 342 F CA -2.818 55.352 58.000 0.282 0.000 1.096 342 F CB 0.503 39.694 39.000 0.319 0.000 1.129 342 F HN -0.101 nan 8.300 nan 0.000 0.486 343 P HA 0.183 nan 4.420 nan 0.000 0.276 343 P C -0.618 176.900 177.300 0.363 0.000 1.244 343 P CA -0.305 62.981 63.100 0.309 0.000 0.801 343 P CB 1.447 33.285 31.700 0.230 0.000 1.006 344 V N -0.353 119.705 119.914 0.240 0.000 3.003 344 V HA 0.415 4.530 4.120 -0.008 0.000 0.305 344 V C 0.153 176.357 176.094 0.183 0.000 1.078 344 V CA -0.424 62.008 62.300 0.221 0.000 1.083 344 V CB 0.054 31.954 31.823 0.128 0.000 1.039 344 V HN 0.284 nan 8.190 nan 0.000 0.481 345 I N 2.672 123.343 120.570 0.169 0.000 2.389 345 I HA 0.400 4.565 4.170 -0.008 0.000 0.288 345 I C -0.006 176.101 176.117 -0.017 0.000 0.999 345 I CA -0.119 61.215 61.300 0.056 0.000 1.129 345 I CB 1.874 39.889 38.000 0.024 0.000 1.288 345 I HN 0.665 nan 8.210 nan 0.000 0.444 346 S N 7.202 122.849 115.700 -0.087 0.000 2.448 346 S HA 0.528 4.994 4.470 -0.008 0.000 0.320 346 S C -0.260 174.174 174.600 -0.277 0.000 1.071 346 S CA -0.578 57.487 58.200 -0.224 0.000 1.113 346 S CB 0.676 63.706 63.200 -0.284 0.000 0.972 346 S HN 0.359 nan 8.310 nan 0.000 0.465 347 L N 4.276 125.283 121.223 -0.360 0.000 2.257 347 L HA 0.409 4.745 4.340 -0.008 0.000 0.290 347 L C -1.011 175.532 176.870 -0.544 0.000 1.044 347 L CA -0.653 53.958 54.840 -0.382 0.000 0.810 347 L CB 0.322 42.160 42.059 -0.369 0.000 1.193 347 L HN 0.612 nan 8.230 nan 0.000 0.425 348 Y N 4.183 124.207 120.300 -0.460 0.000 2.365 348 Y HA 0.395 4.941 4.550 -0.007 0.000 0.340 348 Y C 0.224 175.820 175.900 -0.508 0.000 1.016 348 Y CA -0.245 57.558 58.100 -0.495 0.000 1.196 348 Y CB 0.857 39.088 38.460 -0.382 0.000 1.167 348 Y HN 0.383 nan 8.280 nan 0.000 0.509 349 L N 4.265 125.100 121.223 -0.647 0.000 2.331 349 L HA 0.465 4.800 4.340 -0.008 0.000 0.275 349 L C 0.178 176.841 176.870 -0.345 0.000 1.022 349 L CA -1.019 53.485 54.840 -0.560 0.000 0.812 349 L CB 1.452 43.005 42.059 -0.842 0.000 1.257 349 L HN 0.618 nan 8.230 nan 0.000 0.435 350 M N 1.577 121.117 119.600 -0.099 0.000 2.251 350 M HA 0.155 4.630 4.480 -0.008 0.000 0.343 350 M C 0.600 177.002 176.300 0.170 0.000 1.245 350 M CA 0.334 55.659 55.300 0.041 0.000 1.061 350 M CB 0.579 33.221 32.600 0.070 0.000 1.723 350 M HN 0.734 nan 8.290 nan 0.000 0.449 351 G N 3.482 112.426 108.800 0.240 0.000 2.621 351 G HA2 0.152 4.107 3.960 -0.008 0.000 0.271 351 G HA3 0.152 4.107 3.960 -0.008 0.000 0.271 351 G C 0.080 175.148 174.900 0.281 0.000 1.236 351 G CA -0.462 44.868 45.100 0.384 0.000 0.958 351 G HN 0.929 nan 8.290 nan 0.000 0.512 352 E N -1.534 118.832 120.200 0.277 0.000 2.274 352 E HA -0.017 4.328 4.350 -0.008 0.000 0.194 352 E C 0.409 177.089 176.600 0.133 0.000 0.996 352 E CA 0.243 56.748 56.400 0.175 0.000 0.840 352 E CB 0.224 30.004 29.700 0.133 0.000 0.772 352 E HN 0.103 nan 8.360 nan 0.000 0.491 353 V N 1.846 121.853 119.914 0.155 0.000 2.407 353 V HA -0.002 4.114 4.120 -0.008 0.000 0.278 353 V C 1.233 177.393 176.094 0.110 0.000 1.037 353 V CA -0.206 62.165 62.300 0.117 0.000 0.900 353 V CB 1.407 33.302 31.823 0.120 0.000 0.983 353 V HN 0.180 nan 8.190 nan 0.000 0.459 354 T N 3.891 118.493 114.554 0.081 0.000 2.442 354 T HA -0.292 4.053 4.350 -0.008 0.000 0.237 354 T C 1.321 176.065 174.700 0.073 0.000 1.361 354 T CA 2.633 64.774 62.100 0.069 0.000 1.127 354 T CB -0.406 68.493 68.868 0.050 0.000 0.845 354 T HN 0.922 nan 8.240 nan 0.000 0.433 355 N N 2.302 121.043 118.700 0.069 0.000 2.346 355 N HA 0.064 4.799 4.740 -0.008 0.000 0.225 355 N C 0.071 175.630 175.510 0.082 0.000 1.144 355 N CA -0.052 53.036 53.050 0.063 0.000 0.837 355 N CB -0.036 38.479 38.487 0.047 0.000 1.069 355 N HN 0.582 nan 8.380 nan 0.000 0.487 356 Q N -0.012 119.855 119.800 0.112 0.000 2.297 356 Q HA 0.615 4.950 4.340 -0.008 0.000 0.269 356 Q C -0.566 175.533 176.000 0.166 0.000 1.051 356 Q CA -0.845 55.046 55.803 0.147 0.000 0.869 356 Q CB 2.016 30.869 28.738 0.191 0.000 1.346 356 Q HN 0.408 nan 8.270 nan 0.000 0.457 357 S N -0.042 115.772 115.700 0.190 0.000 2.615 357 S HA 0.790 5.255 4.470 -0.008 0.000 0.269 357 S C -1.325 173.392 174.600 0.196 0.000 1.161 357 S CA -0.930 57.372 58.200 0.170 0.000 0.817 357 S CB 0.976 64.245 63.200 0.113 0.000 1.131 357 S HN 0.587 nan 8.310 nan 0.000 0.467 358 F N -0.784 119.119 119.950 -0.078 0.000 2.599 358 F HA 0.872 5.393 4.527 -0.009 0.000 0.311 358 F C -0.466 175.111 175.800 -0.371 0.000 1.076 358 F CA -1.270 56.547 58.000 -0.305 0.000 0.937 358 F CB 1.534 40.109 39.000 -0.707 0.000 1.282 358 F HN 0.910 nan 8.300 nan 0.000 0.460 359 R N 3.198 123.393 120.500 -0.509 0.000 2.532 359 R HA 0.790 5.126 4.340 -0.008 0.000 0.295 359 R C -1.014 174.956 176.300 -0.550 0.000 0.968 359 R CA -0.818 54.728 56.100 -0.922 0.000 0.916 359 R CB 1.991 31.360 30.300 -1.551 0.000 1.124 359 R HN 0.969 nan 8.270 nan 0.000 0.463 360 I N -0.521 119.668 120.570 -0.635 0.000 2.377 360 I HA 0.452 4.617 4.170 -0.008 0.000 0.293 360 I C -0.989 174.964 176.117 -0.274 0.000 0.987 360 I CA -0.710 60.268 61.300 -0.536 0.000 1.185 360 I CB 2.271 39.639 38.000 -1.054 0.000 1.341 360 I HN 0.496 nan 8.210 nan 0.000 0.455 361 T N 7.766 122.328 114.554 0.013 0.000 2.786 361 T HA 0.619 4.964 4.350 -0.008 0.000 0.283 361 T C -0.137 174.684 174.700 0.201 0.000 0.992 361 T CA -0.423 61.705 62.100 0.047 0.000 0.954 361 T CB 1.334 70.197 68.868 -0.009 0.000 0.934 361 T HN 0.655 nan 8.240 nan 0.000 0.440 362 I N 1.103 121.771 120.570 0.163 0.000 2.693 362 I HA 0.713 4.879 4.170 -0.008 0.000 0.303 362 I C -0.847 175.345 176.117 0.124 0.000 1.025 362 I CA -1.329 60.059 61.300 0.146 0.000 1.086 362 I CB 1.304 39.418 38.000 0.190 0.000 1.268 362 I HN 0.421 nan 8.210 nan 0.000 0.440 363 L N 3.690 124.922 121.223 0.016 0.000 2.416 363 L HA 0.511 4.846 4.340 -0.008 0.000 0.263 363 L C -1.673 175.002 176.870 -0.326 0.000 1.065 363 L CA -1.734 53.066 54.840 -0.067 0.000 0.798 363 L CB 0.673 42.650 42.059 -0.137 0.000 1.267 363 L HN 0.386 nan 8.230 nan 0.000 0.467 364 P HA -0.137 nan 4.420 nan 0.000 0.222 364 P C 1.002 177.909 177.300 -0.655 0.000 1.147 364 P CA 0.905 63.429 63.100 -0.959 0.000 0.790 364 P CB 0.197 31.768 31.700 -0.215 0.000 0.780 365 Q N -0.731 118.671 119.800 -0.664 0.000 2.226 365 Q HA -0.166 4.169 4.340 -0.008 0.000 0.204 365 Q C 2.124 177.906 176.000 -0.363 0.000 0.975 365 Q CA 1.508 56.856 55.803 -0.758 0.000 0.866 365 Q CB -0.491 27.755 28.738 -0.820 0.000 0.915 365 Q HN 0.433 nan 8.270 nan 0.000 0.440 366 Q N -1.558 118.068 119.800 -0.289 0.000 2.200 366 Q HA -0.046 4.289 4.340 -0.008 0.000 0.197 366 Q C 1.213 177.190 176.000 -0.039 0.000 0.953 366 Q CA 0.923 56.658 55.803 -0.114 0.000 0.851 366 Q CB 0.109 28.821 28.738 -0.044 0.000 0.938 366 Q HN 0.644 nan 8.270 nan 0.000 0.488 367 Y N -1.020 119.259 120.300 -0.035 0.000 2.490 367 Y HA 0.363 4.908 4.550 -0.007 0.000 0.281 367 Y C 0.017 175.879 175.900 -0.062 0.000 1.174 367 Y CA -0.177 57.881 58.100 -0.071 0.000 1.295 367 Y CB -0.022 38.385 38.460 -0.088 0.000 1.062 367 Y HN -0.158 nan 8.280 nan 0.000 0.522 368 L N 4.494 125.660 121.223 -0.095 0.000 2.313 368 L HA 0.450 4.786 4.340 -0.008 0.000 0.273 368 L C -0.304 176.650 176.870 0.140 0.000 1.028 368 L CA -0.846 54.008 54.840 0.024 0.000 0.871 368 L CB 0.900 42.831 42.059 -0.213 0.000 1.242 368 L HN 0.206 nan 8.230 nan 0.000 0.434 369 R N 3.429 124.055 120.500 0.210 0.000 2.368 369 R HA 0.643 4.978 4.340 -0.008 0.000 0.302 369 R C -2.684 173.808 176.300 0.320 0.000 1.002 369 R CA -1.634 54.605 56.100 0.232 0.000 0.929 369 R CB 0.956 31.335 30.300 0.131 0.000 1.073 369 R HN 0.146 nan 8.270 nan 0.000 0.464 382 Y N 0.921 121.273 120.300 0.086 0.000 2.633 382 Y HA 0.785 5.328 4.550 -0.011 0.000 0.339 382 Y C 0.005 176.002 175.900 0.162 0.000 1.045 382 Y CA -1.054 57.126 58.100 0.132 0.000 1.098 382 Y CB 1.305 39.870 38.460 0.175 0.000 1.296 382 Y HN 0.491 nan 8.280 nan 0.000 0.494 383 K N 0.794 121.414 120.400 0.367 0.000 2.397 383 K HA 0.413 4.729 4.320 -0.008 0.000 0.253 383 K C -1.611 175.152 176.600 0.271 0.000 0.932 383 K CA -0.663 55.798 56.287 0.290 0.000 0.795 383 K CB 0.977 33.578 32.500 0.169 0.000 1.159 383 K HN 0.504 nan 8.250 nan 0.000 0.424 384 F N 3.633 123.547 119.950 -0.061 0.000 2.538 384 F HA 0.164 4.687 4.527 -0.007 0.000 0.382 384 F C 0.552 176.333 175.800 -0.031 0.000 1.069 384 F CA -0.033 57.828 58.000 -0.233 0.000 1.138 384 F CB 0.356 38.863 39.000 -0.822 0.000 1.068 384 F HN 0.661 nan 8.300 nan 0.000 0.556 385 A N 7.629 130.296 122.820 -0.255 0.000 2.532 385 A HA 0.359 4.674 4.320 -0.008 0.000 0.273 385 A C 0.275 177.659 177.584 -0.333 0.000 1.342 385 A CA -0.204 51.719 52.037 -0.189 0.000 0.929 385 A CB -1.006 17.975 19.000 -0.031 0.000 1.051 385 A HN 0.615 nan 8.150 nan 0.000 0.521 386 I N 1.112 121.217 120.570 -0.776 0.000 2.404 386 I HA 0.419 4.585 4.170 -0.008 0.000 0.293 386 I C 0.172 176.240 176.117 -0.082 0.000 0.992 386 I CA -0.325 60.678 61.300 -0.495 0.000 1.149 386 I CB 2.136 39.727 38.000 -0.682 0.000 1.315 386 I HN 0.289 nan 8.210 nan 0.000 0.446 387 S N 4.464 120.165 115.700 0.001 0.000 2.651 387 S HA 0.459 4.924 4.470 -0.008 0.000 0.279 387 S C -0.970 173.281 174.600 -0.582 0.000 1.148 387 S CA -0.907 57.142 58.200 -0.251 0.000 0.837 387 S CB 1.936 65.032 63.200 -0.173 0.000 1.138 387 S HN 0.639 nan 8.310 nan 0.000 0.478 388 Q N 0.462 119.676 119.800 -0.978 0.000 2.299 388 Q HA 0.580 4.915 4.340 -0.008 0.000 0.246 388 Q C -0.764 175.070 176.000 -0.277 0.000 0.935 388 Q CA -0.287 55.098 55.803 -0.697 0.000 0.887 388 Q CB 1.138 29.460 28.738 -0.693 0.000 1.223 388 Q HN 0.749 nan 8.270 nan 0.000 0.439 389 S N 1.220 116.835 115.700 -0.142 0.000 2.526 389 S HA 0.409 4.874 4.470 -0.008 0.000 0.293 389 S C -0.427 174.137 174.600 -0.061 0.000 1.092 389 S CA -0.641 57.505 58.200 -0.089 0.000 0.980 389 S CB 1.731 64.888 63.200 -0.071 0.000 1.048 389 S HN 0.655 nan 8.310 nan 0.000 0.483 390 S N 1.681 117.341 115.700 -0.067 0.000 2.539 390 S HA 0.103 4.568 4.470 -0.008 0.000 0.221 390 S C 0.920 175.451 174.600 -0.115 0.000 0.987 390 S CA 0.264 58.423 58.200 -0.069 0.000 0.929 390 S CB 0.409 63.584 63.200 -0.042 0.000 0.832 390 S HN 0.892 nan 8.310 nan 0.000 0.492 391 T N -0.737 113.746 114.554 -0.119 0.000 3.296 391 T HA 0.589 4.934 4.350 -0.008 0.000 0.285 391 T C 0.735 175.334 174.700 -0.169 0.000 1.014 391 T CA 0.052 62.063 62.100 -0.147 0.000 0.920 391 T CB 0.230 69.015 68.868 -0.138 0.000 1.143 391 T HN 0.500 nan 8.240 nan 0.000 0.522 392 G N 1.167 109.879 108.800 -0.146 0.000 2.757 392 G HA2 -0.084 3.871 3.960 -0.008 0.000 0.638 392 G HA3 -0.084 3.871 3.960 -0.008 0.000 0.638 392 G C -0.399 174.469 174.900 -0.053 0.000 1.344 392 G CA -0.657 44.386 45.100 -0.095 0.000 0.855 392 G HN 0.507 nan 8.290 nan 0.000 0.537 393 T N 0.169 114.718 114.554 -0.009 0.000 2.870 393 T HA 0.451 4.796 4.350 -0.008 0.000 0.300 393 T C 0.463 175.141 174.700 -0.038 0.000 0.989 393 T CA 0.268 62.368 62.100 0.000 0.000 1.139 393 T CB 1.155 70.041 68.868 0.030 0.000 0.920 393 T HN 1.121 nan 8.240 nan 0.000 0.537 394 V N 5.568 125.461 119.914 -0.034 0.000 2.376 394 V HA 0.288 4.403 4.120 -0.008 0.000 0.287 394 V C 0.120 176.213 176.094 -0.002 0.000 1.015 394 V CA -0.678 61.601 62.300 -0.034 0.000 0.834 394 V CB 1.215 33.007 31.823 -0.051 0.000 1.001 394 V HN 0.908 nan 8.190 nan 0.000 0.428 395 M N 4.700 124.311 119.600 0.020 0.000 2.775 395 M HA 0.334 4.809 4.480 -0.008 0.000 0.313 395 M C 1.049 177.396 176.300 0.078 0.000 1.429 395 M CA 0.230 55.557 55.300 0.045 0.000 1.494 395 M CB 0.244 32.875 32.600 0.051 0.000 1.274 395 M HN 0.777 nan 8.290 nan 0.000 0.491 396 G N 0.942 109.780 108.800 0.063 0.000 2.508 396 G HA2 0.466 4.421 3.960 -0.008 0.000 0.278 396 G HA3 0.466 4.421 3.960 -0.008 0.000 0.278 396 G C 0.925 175.889 174.900 0.106 0.000 1.389 396 G CA -0.007 45.138 45.100 0.074 0.000 1.050 396 G HN 0.703 nan 8.290 nan 0.000 0.522 397 A N -1.047 121.844 122.820 0.119 0.000 1.927 397 A HA -0.112 4.203 4.320 -0.008 0.000 0.220 397 A C 2.582 180.252 177.584 0.143 0.000 1.185 397 A CA 3.310 55.441 52.037 0.157 0.000 0.639 397 A CB -1.116 18.035 19.000 0.252 0.000 0.820 397 A HN 1.377 nan 8.150 nan 0.000 0.451 398 V N -2.588 117.396 119.914 0.118 0.000 2.867 398 V HA -0.142 3.973 4.120 -0.008 0.000 0.260 398 V C 1.964 178.130 176.094 0.120 0.000 1.099 398 V CA 1.567 63.929 62.300 0.102 0.000 1.122 398 V CB -0.838 31.033 31.823 0.080 0.000 0.708 398 V HN 0.416 nan 8.190 nan 0.000 0.490 399 I N -0.081 120.578 120.570 0.147 0.000 2.429 399 I HA 0.037 4.202 4.170 -0.008 0.000 0.247 399 I C 2.557 178.886 176.117 0.354 0.000 1.099 399 I CA 1.549 62.981 61.300 0.219 0.000 1.422 399 I CB -0.871 37.220 38.000 0.151 0.000 1.112 399 I HN 0.309 nan 8.210 nan 0.000 0.430 400 M N 0.128 119.896 119.600 0.281 0.000 2.296 400 M HA -0.144 4.331 4.480 -0.008 0.000 0.265 400 M C 1.815 178.245 176.300 0.217 0.000 1.064 400 M CA 1.289 56.777 55.300 0.313 0.000 1.109 400 M CB -0.430 32.278 32.600 0.181 0.000 1.396 400 M HN 0.188 nan 8.290 nan 0.000 0.430 401 E N 0.221 120.491 120.200 0.117 0.000 2.338 401 E HA -0.103 4.242 4.350 -0.008 0.000 0.197 401 E C 2.016 178.572 176.600 -0.073 0.000 1.007 401 E CA 0.769 57.191 56.400 0.036 0.000 0.849 401 E CB -0.172 29.566 29.700 0.063 0.000 0.774 401 E HN 0.628 nan 8.360 nan 0.000 0.506 402 G N 0.031 108.670 108.800 -0.269 0.000 2.572 402 G HA2 0.000 3.955 3.960 -0.008 0.000 0.216 402 G HA3 0.000 3.955 3.960 -0.008 0.000 0.216 402 G C 0.233 174.486 174.900 -1.078 0.000 1.133 402 G CA 0.209 44.784 45.100 -0.876 0.000 0.791 402 G HN 0.020 nan 8.290 nan 0.000 0.538 403 F N -2.973 117.037 119.950 0.099 0.000 2.664 403 F HA 0.496 5.019 4.527 -0.005 0.000 0.317 403 F C -1.055 174.816 175.800 0.119 0.000 1.108 403 F CA -1.884 56.180 58.000 0.106 0.000 0.957 403 F CB 1.221 40.325 39.000 0.175 0.000 1.365 403 F HN -0.145 nan 8.300 nan 0.000 0.475 404 Y N 2.049 122.435 120.300 0.144 0.000 2.367 404 Y HA 0.645 5.189 4.550 -0.011 0.000 0.342 404 Y C -0.965 174.814 175.900 -0.203 0.000 0.979 404 Y CA -1.428 56.653 58.100 -0.031 0.000 1.161 404 Y CB 0.715 39.148 38.460 -0.045 0.000 1.155 404 Y HN 0.303 nan 8.280 nan 0.000 0.503 405 V N 7.542 127.133 119.914 -0.538 0.000 2.357 405 V HA 0.326 4.441 4.120 -0.008 0.000 0.284 405 V C -0.557 175.004 176.094 -0.888 0.000 1.018 405 V CA -0.990 60.824 62.300 -0.809 0.000 0.841 405 V CB 1.196 32.645 31.823 -0.623 0.000 0.991 405 V HN 0.532 nan 8.190 nan 0.000 0.437 406 V N 5.688 125.006 119.914 -0.993 0.000 2.364 406 V HA 0.380 4.496 4.120 -0.008 0.000 0.272 406 V C -0.305 175.333 176.094 -0.761 0.000 1.036 406 V CA -0.299 61.551 62.300 -0.751 0.000 0.880 406 V CB 0.858 32.348 31.823 -0.556 0.000 0.991 406 V HN 0.691 nan 8.190 nan 0.000 0.460 407 F N 2.846 122.263 119.950 -0.889 0.000 2.499 407 F HA 0.262 4.783 4.527 -0.009 0.000 0.353 407 F C 0.928 176.351 175.800 -0.629 0.000 1.196 407 F CA -0.712 56.698 58.000 -0.983 0.000 1.244 407 F CB 0.158 38.007 39.000 -1.920 0.000 1.577 407 F HN 0.443 nan 8.300 nan 0.000 0.614 408 D N 2.565 122.829 120.400 -0.228 0.000 2.545 408 D HA 0.061 4.696 4.640 -0.008 0.000 0.227 408 D C 1.465 177.771 176.300 0.009 0.000 1.150 408 D CA 0.152 54.092 54.000 -0.101 0.000 1.046 408 D CB 0.189 40.921 40.800 -0.113 0.000 1.098 408 D HN 0.431 nan 8.370 nan 0.000 0.502 409 R N 1.435 121.982 120.500 0.077 0.000 2.120 409 R HA -0.110 4.225 4.340 -0.008 0.000 0.234 409 R C 2.093 178.500 176.300 0.177 0.000 1.123 409 R CA 1.376 57.619 56.100 0.238 0.000 0.975 409 R CB -0.031 30.454 30.300 0.307 0.000 0.866 409 R HN 0.334 nan 8.270 nan 0.000 0.446 410 A N 1.126 124.017 122.820 0.119 0.000 1.933 410 A HA -0.128 4.187 4.320 -0.008 0.000 0.218 410 A C 1.685 179.291 177.584 0.036 0.000 1.175 410 A CA 1.197 53.284 52.037 0.084 0.000 0.628 410 A CB -0.118 18.923 19.000 0.069 0.000 0.814 410 A HN 0.211 nan 8.150 nan 0.000 0.444 411 R N -1.144 119.356 120.500 -0.001 0.000 2.546 411 R HA 0.203 4.539 4.340 -0.008 0.000 0.320 411 R C -0.530 175.757 176.300 -0.021 0.000 1.021 411 R CA -0.199 55.876 56.100 -0.043 0.000 1.088 411 R CB 0.162 30.385 30.300 -0.129 0.000 1.278 411 R HN 0.373 nan 8.270 nan 0.000 0.557 412 K N 1.873 122.295 120.400 0.037 0.000 3.311 412 K HA -0.250 4.065 4.320 -0.008 0.000 0.270 412 K C -0.636 176.005 176.600 0.068 0.000 0.927 412 K CA 1.042 57.370 56.287 0.069 0.000 0.706 412 K CB -1.121 31.400 32.500 0.035 0.000 1.418 412 K HN 0.494 nan 8.250 nan 0.000 0.459 413 R N -0.883 119.651 120.500 0.057 0.000 2.710 413 R HA 0.646 4.981 4.340 -0.008 0.000 0.270 413 R C -1.077 175.245 176.300 0.036 0.000 1.021 413 R CA -1.135 55.008 56.100 0.071 0.000 0.889 413 R CB 1.256 31.573 30.300 0.029 0.000 1.243 413 R HN 0.054 nan 8.270 nan 0.000 0.464 414 I N 1.213 121.804 120.570 0.036 0.000 2.418 414 I HA 0.443 4.608 4.170 -0.008 0.000 0.287 414 I C 0.076 176.057 176.117 -0.227 0.000 1.008 414 I CA -0.869 60.265 61.300 -0.276 0.000 1.104 414 I CB 2.238 39.971 38.000 -0.444 0.000 1.264 414 I HN 0.864 nan 8.210 nan 0.000 0.438 415 G N 5.461 113.924 108.800 -0.561 0.000 2.371 415 G HA2 0.698 4.653 3.960 -0.008 0.000 0.326 415 G HA3 0.698 4.653 3.960 -0.008 0.000 0.326 415 G C -1.250 173.050 174.900 -1.000 0.000 1.127 415 G CA -0.245 44.223 45.100 -1.053 0.000 0.885 415 G HN 0.350 nan 8.290 nan 0.000 0.477 416 F N 0.682 120.269 119.950 -0.606 0.000 2.507 416 F HA 0.700 5.221 4.527 -0.009 0.000 0.325 416 F C 0.431 176.030 175.800 -0.334 0.000 1.116 416 F CA -0.514 57.247 58.000 -0.399 0.000 0.930 416 F CB 2.760 41.593 39.000 -0.279 0.000 1.146 416 F HN 0.686 nan 8.300 nan 0.000 0.447 417 A N 1.915 124.720 122.820 -0.025 0.000 2.515 417 A HA 0.729 5.044 4.320 -0.008 0.000 0.298 417 A C -1.265 176.500 177.584 0.301 0.000 1.059 417 A CA -0.829 51.246 52.037 0.064 0.000 0.698 417 A CB 1.173 20.044 19.000 -0.215 0.000 1.289 417 A HN 0.468 nan 8.150 nan 0.000 0.404 418 V N 1.860 121.941 119.914 0.278 0.000 2.557 418 V HA 0.176 4.292 4.120 -0.008 0.000 0.301 418 V C 1.248 177.413 176.094 0.118 0.000 1.026 418 V CA 0.564 62.947 62.300 0.138 0.000 1.137 418 V CB 1.051 32.836 31.823 -0.062 0.000 0.917 418 V HN 0.947 nan 8.190 nan 0.000 0.484 419 S N 4.079 119.801 115.700 0.037 0.000 2.580 419 S HA 0.391 4.856 4.470 -0.008 0.000 0.274 419 S C 1.316 175.982 174.600 0.109 0.000 1.329 419 S CA -0.130 58.137 58.200 0.113 0.000 1.036 419 S CB 1.319 64.579 63.200 0.101 0.000 0.919 419 S HN 1.001 nan 8.310 nan 0.000 0.515 420 A N 2.675 125.538 122.820 0.070 0.000 2.172 420 A HA -0.026 4.289 4.320 -0.008 0.000 0.216 420 A C 1.914 179.549 177.584 0.085 0.000 1.154 420 A CA 1.313 53.382 52.037 0.054 0.000 0.701 420 A CB -1.131 17.857 19.000 -0.019 0.000 0.789 420 A HN 1.228 nan 8.150 nan 0.000 0.465 421 c N -1.520 117.137 118.600 0.096 0.000 3.336 421 c HA 0.318 4.883 4.570 -0.008 0.000 0.291 421 c C 0.910 175.038 174.090 0.064 0.000 1.363 421 c CA -0.038 56.329 56.329 0.062 0.000 1.737 421 c CB -1.502 41.026 42.510 0.031 0.000 2.274 421 c HN 0.692 nan 8.230 nan 0.000 0.663 422 H N 1.602 120.658 119.070 -0.023 0.000 2.928 422 H HA 0.383 4.933 4.556 -0.009 0.000 0.338 422 H C -0.669 174.670 175.328 0.019 0.000 1.047 422 H CA 0.496 56.505 56.048 -0.064 0.000 1.435 422 H CB 0.586 30.244 29.762 -0.174 0.000 1.428 422 H HN 0.217 nan 8.280 nan 0.000 0.590 423 V N 7.310 127.051 119.914 -0.289 0.000 2.488 423 V HA 0.194 4.309 4.120 -0.008 0.000 0.277 423 V C 0.602 176.452 176.094 -0.407 0.000 1.046 423 V CA 0.020 62.105 62.300 -0.358 0.000 0.986 423 V CB 0.232 31.894 31.823 -0.269 0.000 0.989 423 V HN 1.049 nan 8.190 nan 0.000 0.475 424 H N 2.314 121.075 119.070 -0.515 0.000 2.981 424 H HA 0.609 5.159 4.556 -0.009 0.000 0.327 424 H C -1.373 173.790 175.328 -0.275 0.000 1.342 424 H CA -1.004 54.809 56.048 -0.393 0.000 1.123 424 H CB 1.906 31.470 29.762 -0.330 0.000 1.851 424 H HN 0.637 nan 8.280 nan 0.000 0.531 425 D N -0.471 119.848 120.400 -0.136 0.000 2.627 425 D HA 0.148 4.783 4.640 -0.008 0.000 0.259 425 D C 0.290 176.633 176.300 0.072 0.000 1.164 425 D CA -0.726 53.223 54.000 -0.086 0.000 1.087 425 D CB 0.917 41.702 40.800 -0.025 0.000 1.217 425 D HN 0.429 nan 8.370 nan 0.000 0.630 426 E N -1.053 119.212 120.200 0.108 0.000 2.311 426 E HA 0.205 4.550 4.350 -0.008 0.000 0.198 426 E C -0.548 176.025 176.600 -0.045 0.000 1.115 426 E CA -0.082 56.348 56.400 0.050 0.000 1.140 426 E CB -0.180 29.525 29.700 0.008 0.000 1.204 426 E HN 0.430 nan 8.360 nan 0.000 0.446 427 F N -1.094 118.888 119.950 0.053 0.000 2.743 427 F HA 0.214 4.735 4.527 -0.009 0.000 0.356 427 F C 0.691 176.522 175.800 0.052 0.000 0.845 427 F CA -0.080 57.949 58.000 0.049 0.000 1.058 427 F CB 0.769 39.797 39.000 0.047 0.000 0.952 427 F HN -0.204 nan 8.300 nan 0.000 0.620 428 R N -0.807 119.827 120.500 0.223 0.000 2.912 428 R HA 0.744 5.079 4.340 -0.008 0.000 0.262 428 R C -0.988 175.383 176.300 0.118 0.000 1.057 428 R CA -0.705 55.480 56.100 0.142 0.000 0.981 428 R CB 2.033 32.407 30.300 0.124 0.000 1.201 428 R HN -0.174 nan 8.270 nan 0.000 0.484 429 T N -0.352 114.249 114.554 0.078 0.000 3.012 429 T HA 0.553 4.898 4.350 -0.008 0.000 0.330 429 T C -1.203 173.534 174.700 0.061 0.000 1.321 429 T CA -0.447 61.700 62.100 0.079 0.000 1.067 429 T CB 1.303 70.115 68.868 -0.093 0.000 1.235 429 T HN 0.714 nan 8.240 nan 0.000 0.479 430 A N 2.263 125.137 122.820 0.089 0.000 2.507 430 A HA 0.684 5.000 4.320 -0.008 0.000 0.235 430 A C 0.506 178.015 177.584 -0.125 0.000 1.070 430 A CA 0.354 52.335 52.037 -0.094 0.000 0.768 430 A CB -0.328 18.462 19.000 -0.350 0.000 1.011 430 A HN 1.608 nan 8.150 nan 0.000 0.502 431 A N 0.745 123.620 122.820 0.092 0.000 2.547 431 A HA 0.607 4.922 4.320 -0.008 0.000 0.297 431 A C -1.135 176.565 177.584 0.193 0.000 1.056 431 A CA -0.399 51.698 52.037 0.100 0.000 0.688 431 A CB 1.448 20.471 19.000 0.038 0.000 1.282 431 A HN 1.336 nan 8.150 nan 0.000 0.400 432 V N 2.002 122.002 119.914 0.144 0.000 2.378 432 V HA 0.566 4.681 4.120 -0.008 0.000 0.288 432 V C -0.336 175.781 176.094 0.038 0.000 1.016 432 V CA -0.217 62.126 62.300 0.071 0.000 0.840 432 V CB 1.115 33.016 31.823 0.130 0.000 0.994 432 V HN 0.947 nan 8.190 nan 0.000 0.431 433 E N 2.456 122.610 120.200 -0.077 0.000 2.314 433 E HA 0.819 5.164 4.350 -0.008 0.000 0.272 433 E C -0.128 176.269 176.600 -0.337 0.000 0.884 433 E CA -0.598 55.744 56.400 -0.096 0.000 0.753 433 E CB 2.751 32.502 29.700 0.083 0.000 1.213 433 E HN 0.888 nan 8.360 nan 0.000 0.432 434 G N 1.882 110.304 108.800 -0.631 0.000 2.506 434 G HA2 0.529 4.484 3.960 -0.008 0.000 0.292 434 G HA3 0.529 4.484 3.960 -0.008 0.000 0.292 434 G C -3.024 171.562 174.900 -0.524 0.000 1.425 434 G CA -0.848 43.638 45.100 -1.024 0.000 0.788 434 G HN 0.333 nan 8.290 nan 0.000 0.490 435 P HA 0.786 nan 4.420 nan 0.000 0.285 435 P C -1.510 175.490 177.300 -0.499 0.000 1.280 435 P CA -0.733 62.120 63.100 -0.412 0.000 0.862 435 P CB 1.506 33.220 31.700 0.024 0.000 1.153 436 F N -0.827 119.094 119.950 -0.049 0.000 2.532 436 F HA 0.462 4.984 4.527 -0.009 0.000 0.321 436 F C 0.275 176.082 175.800 0.011 0.000 1.089 436 F CA -0.776 57.231 58.000 0.011 0.000 0.926 436 F CB 1.950 41.000 39.000 0.083 0.000 1.168 436 F HN -0.047 nan 8.300 nan 0.000 0.459 437 V N 0.624 120.633 119.914 0.159 0.000 3.096 437 V HA 0.751 4.867 4.120 -0.008 0.000 0.319 437 V C -0.359 175.769 176.094 0.057 0.000 1.103 437 V CA -0.641 61.713 62.300 0.090 0.000 1.016 437 V CB 2.161 34.018 31.823 0.058 0.000 1.090 437 V HN 0.801 nan 8.190 nan 0.000 0.449 438 T N 0.486 115.063 114.554 0.038 0.000 2.916 438 T HA 0.707 5.052 4.350 -0.008 0.000 0.305 438 T C -0.296 174.413 174.700 0.016 0.000 1.119 438 T CA 0.123 62.231 62.100 0.014 0.000 1.008 438 T CB 1.257 70.126 68.868 0.002 0.000 1.129 438 T HN 0.990 nan 8.240 nan 0.000 0.480 444 c N 0.625 119.241 118.600 0.027 0.000 2.673 444 c HA 0.626 5.191 4.570 -0.008 0.000 0.264 444 c C 1.752 175.874 174.090 0.053 0.000 1.304 444 c CA 0.349 56.698 56.329 0.034 0.000 1.727 444 c CB -0.633 41.909 42.510 0.054 0.000 1.932 444 c HN 0.561 nan 8.230 nan 0.000 0.563 445 G N 0.000 108.834 108.800 0.056 0.000 5.446 445 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 445 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 445 G CA 0.000 45.144 45.100 0.073 0.000 0.502 445 G HN 0.000 nan 8.290 nan 0.000 0.925