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 3ind_1_A DATA FIRST_RESID 60 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GFXXXXXXVL 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 XXXDcGYNI 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 0.000 174.597 174.600 -0.005 0.000 1.055 60 S CA 0.000 58.106 58.200 -0.157 0.000 1.107 60 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 61 F N 2.146 122.137 119.950 0.068 0.000 2.407 61 F HA -0.010 4.510 4.527 -0.012 0.000 0.299 61 F C 2.702 178.543 175.800 0.068 0.000 1.097 61 F CA 1.381 59.430 58.000 0.081 0.000 1.422 61 F CB -0.877 38.183 39.000 0.099 0.000 1.067 61 F HN 0.635 nan 8.300 nan 0.000 0.539 62 V N -1.115 118.920 119.914 0.202 0.000 2.469 62 V HA -0.242 3.872 4.120 -0.010 0.000 0.251 62 V C 1.574 177.741 176.094 0.121 0.000 1.064 62 V CA 1.960 64.338 62.300 0.130 0.000 1.066 62 V CB -1.031 30.837 31.823 0.076 0.000 0.667 62 V HN 0.377 nan 8.190 nan 0.000 0.461 63 E N 0.096 120.376 120.200 0.133 0.000 2.502 63 E HA 0.096 4.440 4.350 -0.010 0.000 0.194 63 E C 1.837 178.540 176.600 0.173 0.000 1.062 63 E CA 0.819 57.304 56.400 0.141 0.000 0.867 63 E CB -0.079 29.695 29.700 0.124 0.000 0.888 63 E HN 0.641 nan 8.360 nan 0.000 0.510 64 M N 0.465 120.169 119.600 0.173 0.000 2.414 64 M HA 0.091 4.565 4.480 -0.010 0.000 0.251 64 M C 0.533 176.894 176.300 0.102 0.000 1.116 64 M CA 0.028 55.423 55.300 0.158 0.000 1.056 64 M CB 0.872 33.579 32.600 0.178 0.000 1.388 64 M HN -0.176 nan 8.290 nan 0.000 0.487 65 V N 2.627 122.596 119.914 0.091 0.000 2.694 65 V HA -0.120 3.994 4.120 -0.010 0.000 0.306 65 V C 0.686 176.789 176.094 0.016 0.000 1.054 65 V CA 0.934 63.264 62.300 0.049 0.000 1.161 65 V CB 0.293 32.142 31.823 0.044 0.000 0.916 65 V HN 0.575 nan 8.190 nan 0.000 0.490 66 D N 2.935 123.336 120.400 0.001 0.000 2.945 66 D HA -0.195 4.439 4.640 -0.010 0.000 0.225 66 D C 1.064 177.331 176.300 -0.054 0.000 1.158 66 D CA 1.152 55.139 54.000 -0.022 0.000 0.805 66 D CB -0.764 40.019 40.800 -0.028 0.000 1.098 66 D HN 0.900 nan 8.370 nan 0.000 0.426 67 N N -0.222 118.459 118.700 -0.032 0.000 2.461 67 N HA 0.014 4.748 4.740 -0.010 0.000 0.188 67 N C -0.014 175.477 175.510 -0.031 0.000 1.134 67 N CA 0.165 53.190 53.050 -0.043 0.000 0.878 67 N CB 0.059 38.576 38.487 0.050 0.000 0.972 67 N HN 0.243 nan 8.380 nan 0.000 0.456 68 L N 0.846 122.045 121.223 -0.040 0.000 2.329 68 L HA 0.532 4.866 4.340 -0.010 0.000 0.279 68 L C 0.124 176.923 176.870 -0.119 0.000 1.014 68 L CA -0.383 54.423 54.840 -0.056 0.000 0.814 68 L CB 1.655 43.718 42.059 0.006 0.000 1.257 68 L HN 0.013 nan 8.230 nan 0.000 0.424 69 R N 1.092 121.357 120.500 -0.391 0.000 2.855 69 R HA 0.938 5.272 4.340 -0.010 0.000 0.266 69 R C -0.631 175.131 176.300 -0.895 0.000 1.034 69 R CA -0.845 54.937 56.100 -0.530 0.000 0.944 69 R CB 2.177 32.195 30.300 -0.470 0.000 1.219 69 R HN 0.762 nan 8.270 nan 0.000 0.474 70 G N 0.625 109.122 108.800 -0.505 0.000 2.328 70 G HA2 0.234 4.188 3.960 -0.010 0.000 0.295 70 G HA3 0.234 4.188 3.960 -0.010 0.000 0.295 70 G C -1.687 173.145 174.900 -0.113 0.000 1.413 70 G CA -0.697 44.252 45.100 -0.252 0.000 0.817 70 G HN 0.119 nan 8.290 nan 0.000 0.546 71 K N 0.564 120.959 120.400 -0.008 0.000 2.138 71 K HA 0.599 4.912 4.320 -0.010 0.000 0.263 71 K C 0.470 177.020 176.600 -0.083 0.000 0.965 71 K CA -0.594 55.674 56.287 -0.031 0.000 0.868 71 K CB 1.731 34.240 32.500 0.014 0.000 1.083 71 K HN 0.574 nan 8.250 nan 0.000 0.443 72 S N 0.746 116.401 115.700 -0.074 0.000 2.673 72 S HA 0.133 4.597 4.470 -0.010 0.000 0.308 72 S C 1.210 175.791 174.600 -0.031 0.000 1.246 72 S CA 1.527 59.690 58.200 -0.061 0.000 1.077 72 S CB -0.582 62.608 63.200 -0.015 0.000 0.814 72 S HN 0.816 nan 8.310 nan 0.000 0.503 73 G N 4.165 112.948 108.800 -0.029 0.000 2.205 73 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.261 73 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.261 73 G C 0.464 175.378 174.900 0.023 0.000 0.980 73 G CA 0.649 45.754 45.100 0.007 0.000 0.632 73 G HN 0.719 nan 8.290 nan 0.000 0.533 74 Q N 0.000 119.814 119.800 0.023 0.000 2.198 74 Q HA 0.470 4.804 4.340 -0.010 0.000 0.209 74 Q C 1.159 177.278 176.000 0.198 0.000 0.848 74 Q CA 0.371 56.247 55.803 0.121 0.000 0.974 74 Q CB 1.019 29.824 28.738 0.111 0.000 1.115 74 Q HN 1.646 nan 8.270 nan 0.000 0.494 75 G N 0.584 109.397 108.800 0.022 0.000 2.756 75 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.678 75 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.678 75 G C -1.290 173.527 174.900 -0.138 0.000 1.349 75 G CA -0.948 44.141 45.100 -0.020 0.000 0.847 75 G HN 0.178 nan 8.290 nan 0.000 0.548 76 Y N 0.149 120.410 120.300 -0.064 0.000 2.341 76 Y HA 0.645 5.180 4.550 -0.025 0.000 0.337 76 Y C 0.669 176.504 175.900 -0.108 0.000 1.014 76 Y CA -0.318 57.712 58.100 -0.116 0.000 1.111 76 Y CB 1.680 40.068 38.460 -0.119 0.000 1.194 76 Y HN 0.758 nan 8.280 nan 0.000 0.462 77 Y N 0.549 120.892 120.300 0.072 0.000 2.524 77 Y HA 0.816 5.373 4.550 0.011 0.000 0.344 77 Y C -1.341 174.588 175.900 0.048 0.000 1.012 77 Y CA -1.664 56.447 58.100 0.018 0.000 1.068 77 Y CB 1.035 39.546 38.460 0.085 0.000 1.249 77 Y HN 0.411 nan 8.280 nan 0.000 0.468 78 V N 2.309 122.339 119.914 0.193 0.000 2.715 78 V HA 0.366 4.480 4.120 -0.010 0.000 0.310 78 V C -0.562 175.656 176.094 0.206 0.000 1.054 78 V CA -0.845 61.538 62.300 0.139 0.000 0.928 78 V CB 1.700 33.547 31.823 0.040 0.000 1.007 78 V HN 0.996 nan 8.190 nan 0.000 0.437 79 E N 5.451 125.777 120.200 0.209 0.000 2.316 79 E HA 0.443 4.787 4.350 -0.010 0.000 0.275 79 E C -0.783 175.885 176.600 0.113 0.000 1.029 79 E CA -0.187 56.327 56.400 0.190 0.000 0.871 79 E CB 0.793 30.631 29.700 0.229 0.000 1.022 79 E HN 0.695 nan 8.360 nan 0.000 0.418 80 M N 2.221 121.868 119.600 0.078 0.000 2.658 80 M HA 0.335 4.809 4.480 -0.010 0.000 0.295 80 M C -0.644 175.680 176.300 0.041 0.000 1.248 80 M CA -0.983 54.334 55.300 0.029 0.000 0.843 80 M CB 2.468 35.055 32.600 -0.023 0.000 1.749 80 M HN 0.539 nan 8.290 nan 0.000 0.464 81 T N -0.744 113.826 114.554 0.026 0.000 2.856 81 T HA 0.824 5.168 4.350 -0.010 0.000 0.283 81 T C -0.857 173.862 174.700 0.032 0.000 1.008 81 T CA -0.764 61.355 62.100 0.032 0.000 0.997 81 T CB 1.587 70.472 68.868 0.029 0.000 0.992 81 T HN 0.426 nan 8.240 nan 0.000 0.454 82 V N 2.036 121.961 119.914 0.019 0.000 2.709 82 V HA 0.843 4.957 4.120 -0.010 0.000 0.308 82 V C 0.852 176.984 176.094 0.063 0.000 1.062 82 V CA 0.409 62.695 62.300 -0.023 0.000 0.901 82 V CB 0.959 32.611 31.823 -0.285 0.000 1.003 82 V HN 1.648 nan 8.190 nan 0.000 0.425 83 G N 4.337 113.208 108.800 0.120 0.000 2.782 83 G HA2 -0.059 3.895 3.960 -0.010 0.000 0.228 83 G HA3 -0.059 3.895 3.960 -0.010 0.000 0.228 83 G C -0.382 174.599 174.900 0.136 0.000 1.372 83 G CA -0.219 45.001 45.100 0.201 0.000 0.862 83 G HN 1.042 nan 8.290 nan 0.000 0.547 84 S N 2.003 117.782 115.700 0.131 0.000 2.647 84 S HA 0.698 5.162 4.470 -0.010 0.000 0.300 84 S C -2.410 172.235 174.600 0.075 0.000 1.129 84 S CA -0.697 57.556 58.200 0.088 0.000 1.029 84 S CB 2.496 65.742 63.200 0.078 0.000 1.007 84 S HN 0.690 nan 8.310 nan 0.000 0.484 85 P HA 0.264 nan 4.420 nan 0.000 0.271 85 P C -2.774 174.561 177.300 0.058 0.000 1.244 85 P CA -1.419 61.709 63.100 0.048 0.000 0.793 85 P CB -0.588 31.131 31.700 0.032 0.000 0.984 86 P HA 0.098 nan 4.420 nan 0.000 0.270 86 P C -0.741 176.587 177.300 0.048 0.000 1.242 86 P CA 0.401 63.529 63.100 0.048 0.000 0.768 86 P CB 0.013 31.733 31.700 0.032 0.000 0.820 87 Q N 1.857 121.696 119.800 0.065 0.000 2.322 87 Q HA 0.243 4.577 4.340 -0.010 0.000 0.256 87 Q C -0.051 175.976 176.000 0.046 0.000 0.960 87 Q CA -0.237 55.602 55.803 0.060 0.000 0.934 87 Q CB 0.584 29.389 28.738 0.111 0.000 1.200 87 Q HN 0.358 nan 8.270 nan 0.000 0.435 88 T N 4.193 118.768 114.554 0.035 0.000 2.794 88 T HA 0.451 4.795 4.350 -0.010 0.000 0.296 88 T C -0.178 174.546 174.700 0.039 0.000 0.949 88 T CA -0.100 62.024 62.100 0.039 0.000 1.101 88 T CB 0.196 69.088 68.868 0.040 0.000 0.905 88 T HN 0.344 nan 8.240 nan 0.000 0.516 89 L N 3.400 124.653 121.223 0.050 0.000 2.472 89 L HA 0.453 4.787 4.340 -0.010 0.000 0.260 89 L C -0.492 176.420 176.870 0.070 0.000 0.963 89 L CA -1.232 53.638 54.840 0.051 0.000 0.829 89 L CB 2.077 44.168 42.059 0.054 0.000 1.348 89 L HN 0.432 nan 8.230 nan 0.000 0.408 90 N N 3.414 122.139 118.700 0.041 0.000 2.444 90 N HA 0.471 5.205 4.740 -0.010 0.000 0.271 90 N C -0.958 174.628 175.510 0.128 0.000 1.069 90 N CA -0.266 52.814 53.050 0.051 0.000 0.965 90 N CB 1.730 40.043 38.487 -0.289 0.000 1.092 90 N HN 0.324 nan 8.380 nan 0.000 0.476 91 I N 2.879 123.551 120.570 0.170 0.000 2.410 91 I HA 0.209 4.373 4.170 -0.010 0.000 0.286 91 I C 0.185 176.307 176.117 0.009 0.000 1.009 91 I CA -0.915 60.450 61.300 0.108 0.000 1.111 91 I CB 1.337 39.400 38.000 0.105 0.000 1.262 91 I HN 0.287 nan 8.210 nan 0.000 0.443 92 L N 7.684 128.764 121.223 -0.238 0.000 2.540 92 L HA 0.085 4.419 4.340 -0.010 0.000 0.276 92 L C -0.123 176.581 176.870 -0.277 0.000 1.212 92 L CA 0.433 55.006 54.840 -0.444 0.000 0.893 92 L CB 0.628 42.005 42.059 -1.137 0.000 1.138 92 L HN 0.344 nan 8.230 nan 0.000 0.491 93 V N 5.087 124.888 119.914 -0.190 0.000 2.427 93 V HA 0.216 4.330 4.120 -0.010 0.000 0.268 93 V C -0.246 175.730 176.094 -0.196 0.000 1.046 93 V CA -0.211 61.972 62.300 -0.194 0.000 0.970 93 V CB 0.860 32.581 31.823 -0.170 0.000 1.001 93 V HN 0.751 nan 8.190 nan 0.000 0.476 94 D N 3.304 123.584 120.400 -0.200 0.000 2.420 94 D HA 0.221 4.855 4.640 -0.010 0.000 0.255 94 D C 1.062 177.300 176.300 -0.104 0.000 1.185 94 D CA -0.258 53.654 54.000 -0.146 0.000 0.904 94 D CB 1.704 42.417 40.800 -0.144 0.000 1.102 94 D HN 0.602 nan 8.370 nan 0.000 0.534 95 T N -0.227 114.278 114.554 -0.081 0.000 3.194 95 T HA 0.162 4.506 4.350 -0.010 0.000 0.251 95 T C 1.391 176.212 174.700 0.201 0.000 1.132 95 T CA 0.234 62.354 62.100 0.034 0.000 1.028 95 T CB 0.197 68.984 68.868 -0.135 0.000 0.976 95 T HN 0.280 nan 8.240 nan 0.000 0.535 96 G N 0.702 109.568 108.800 0.110 0.000 3.277 96 G HA2 0.468 4.422 3.960 -0.010 0.000 0.243 96 G HA3 0.468 4.422 3.960 -0.010 0.000 0.243 96 G C 0.217 175.194 174.900 0.129 0.000 1.107 96 G CA 0.088 45.287 45.100 0.165 0.000 0.771 96 G HN 0.758 nan 8.290 nan 0.000 0.544 97 S N -1.961 113.764 115.700 0.042 0.000 2.656 97 S HA 0.642 5.106 4.470 -0.010 0.000 0.273 97 S C -0.051 174.542 174.600 -0.011 0.000 1.168 97 S CA -0.241 57.962 58.200 0.004 0.000 0.817 97 S CB 1.734 64.953 63.200 0.031 0.000 1.146 97 S HN -0.050 nan 8.310 nan 0.000 0.475 98 S N 0.003 115.709 115.700 0.010 0.000 2.847 98 S HA 0.370 4.834 4.470 -0.010 0.000 0.254 98 S C -0.503 174.156 174.600 0.098 0.000 1.039 98 S CA -0.419 57.797 58.200 0.028 0.000 1.113 98 S CB -0.315 62.887 63.200 0.003 0.000 1.092 98 S HN 0.685 nan 8.310 nan 0.000 0.620 99 N N 1.340 120.118 118.700 0.131 0.000 2.400 99 N HA 0.425 5.159 4.740 -0.010 0.000 0.288 99 N C -1.292 174.330 175.510 0.187 0.000 1.024 99 N CA -0.470 52.692 53.050 0.186 0.000 0.894 99 N CB 0.739 39.387 38.487 0.269 0.000 1.173 99 N HN 0.102 nan 8.380 nan 0.000 0.487 100 F N 2.958 122.926 119.950 0.030 0.000 2.439 100 F HA 0.541 5.061 4.527 -0.013 0.000 0.356 100 F C -0.361 175.394 175.800 -0.076 0.000 1.161 100 F CA -1.432 56.541 58.000 -0.045 0.000 1.151 100 F CB -0.545 38.449 39.000 -0.011 0.000 1.222 100 F HN 0.436 nan 8.300 nan 0.000 0.558 101 A N 6.137 128.730 122.820 -0.378 0.000 2.343 101 A HA 0.782 5.096 4.320 -0.010 0.000 0.308 101 A C -1.633 175.649 177.584 -0.504 0.000 1.092 101 A CA -0.590 51.093 52.037 -0.590 0.000 0.751 101 A CB 1.225 19.618 19.000 -1.012 0.000 1.203 101 A HN 0.469 nan 8.150 nan 0.000 0.452 102 V N 1.526 121.192 119.914 -0.412 0.000 2.709 102 V HA 0.646 4.760 4.120 -0.010 0.000 0.308 102 V C 0.954 177.091 176.094 0.072 0.000 1.062 102 V CA -0.423 61.784 62.300 -0.156 0.000 0.901 102 V CB 1.830 33.480 31.823 -0.289 0.000 1.003 102 V HN 1.285 nan 8.190 nan 0.000 0.425 103 G N 2.421 111.380 108.800 0.266 0.000 2.224 103 G HA2 0.384 4.338 3.960 -0.010 0.000 0.239 103 G HA3 0.384 4.338 3.960 -0.010 0.000 0.239 103 G C 0.478 175.493 174.900 0.193 0.000 1.240 103 G CA 0.604 45.839 45.100 0.225 0.000 0.896 103 G HN 1.419 nan 8.290 nan 0.000 0.496 104 A N 1.467 124.365 122.820 0.130 0.000 2.630 104 A HA 0.784 5.098 4.320 -0.010 0.000 0.287 104 A C 0.621 178.184 177.584 -0.035 0.000 1.040 104 A CA 0.808 52.930 52.037 0.141 0.000 0.971 104 A CB 0.144 19.196 19.000 0.087 0.000 1.241 104 A HN 1.994 nan 8.150 nan 0.000 0.558 105 A N -0.037 122.578 122.820 -0.342 0.000 2.612 105 A HA 0.772 5.086 4.320 -0.010 0.000 0.293 105 A C -3.332 173.652 177.584 -1.000 0.000 1.075 105 A CA -1.399 50.239 52.037 -0.665 0.000 0.680 105 A CB 0.567 19.414 19.000 -0.254 0.000 1.279 105 A HN 0.006 nan 8.150 nan 0.000 0.411 106 P HA 0.256 nan 4.420 nan 0.000 0.266 106 P C -0.793 176.357 177.300 -0.249 0.000 1.193 106 P CA 0.636 63.390 63.100 -0.576 0.000 0.770 106 P CB 0.202 31.737 31.700 -0.276 0.000 0.836 107 H N 3.037 121.943 119.070 -0.274 0.000 3.086 107 H HA 0.145 4.694 4.556 -0.010 0.000 0.353 107 H C -2.151 173.048 175.328 -0.215 0.000 1.134 107 H CA -1.679 54.222 56.048 -0.244 0.000 1.248 107 H CB 2.191 31.770 29.762 -0.306 0.000 1.878 107 H HN 0.178 nan 8.280 nan 0.000 0.527 108 P HA -0.135 nan 4.420 nan 0.000 0.217 108 P C 1.001 178.288 177.300 -0.023 0.000 1.148 108 P CA 1.164 64.060 63.100 -0.341 0.000 0.828 108 P CB 0.070 31.403 31.700 -0.612 0.000 0.783 109 F N -1.142 118.886 119.950 0.130 0.000 2.776 109 F HA 0.224 4.747 4.527 -0.007 0.000 0.300 109 F C 1.441 177.050 175.800 -0.319 0.000 1.116 109 F CA -0.631 57.343 58.000 -0.043 0.000 1.375 109 F CB -0.669 38.350 39.000 0.032 0.000 1.109 109 F HN -0.186 nan 8.300 nan 0.000 0.585 110 L N -0.147 121.023 121.223 -0.087 0.000 2.282 110 L HA 0.268 4.602 4.340 -0.010 0.000 0.288 110 L C 0.860 177.683 176.870 -0.079 0.000 1.033 110 L CA -0.216 54.479 54.840 -0.243 0.000 0.807 110 L CB 1.314 43.203 42.059 -0.283 0.000 1.209 110 L HN 0.162 nan 8.230 nan 0.000 0.423 111 H N 1.985 121.043 119.070 -0.020 0.000 2.595 111 H HA 0.254 4.801 4.556 -0.014 0.000 0.265 111 H C -0.042 175.287 175.328 0.001 0.000 0.953 111 H CA -0.132 55.915 56.048 -0.001 0.000 1.197 111 H CB 0.679 30.427 29.762 -0.024 0.000 1.438 111 H HN 0.467 nan 8.280 nan 0.000 0.531 112 R N 0.313 120.867 120.500 0.089 0.000 2.808 112 R HA 0.391 4.725 4.340 -0.010 0.000 0.272 112 R C -1.754 174.595 176.300 0.081 0.000 0.995 112 R CA -1.045 55.060 56.100 0.008 0.000 0.917 112 R CB 2.210 32.497 30.300 -0.021 0.000 1.217 112 R HN 0.081 nan 8.270 nan 0.000 0.471 113 Y N -1.967 118.321 120.300 -0.020 0.000 2.624 113 Y HA 0.370 4.913 4.550 -0.011 0.000 0.334 113 Y C -1.380 174.561 175.900 0.068 0.000 1.155 113 Y CA -1.625 56.471 58.100 -0.008 0.000 1.046 113 Y CB 0.512 38.940 38.460 -0.052 0.000 1.316 113 Y HN 0.531 nan 8.280 nan 0.000 0.457 114 Y N 3.114 123.477 120.300 0.104 0.000 2.569 114 Y HA 0.258 4.802 4.550 -0.009 0.000 0.332 114 Y C -0.517 175.415 175.900 0.054 0.000 1.120 114 Y CA -0.449 57.667 58.100 0.027 0.000 1.416 114 Y CB 0.679 39.144 38.460 0.008 0.000 1.210 114 Y HN 0.693 nan 8.280 nan 0.000 0.528 115 Q N 7.398 127.077 119.800 -0.203 0.000 2.462 115 Q HA 0.286 4.620 4.340 -0.010 0.000 0.247 115 Q C 0.878 176.551 176.000 -0.545 0.000 1.044 115 Q CA -0.517 55.096 55.803 -0.318 0.000 0.803 115 Q CB 1.176 29.797 28.738 -0.194 0.000 1.190 115 Q HN 0.799 nan 8.270 nan 0.000 0.507 116 R N 1.200 121.174 120.500 -0.878 0.000 2.105 116 R HA -0.211 4.123 4.340 -0.010 0.000 0.239 116 R C 2.199 178.206 176.300 -0.488 0.000 1.135 116 R CA 1.633 57.141 56.100 -0.986 0.000 0.967 116 R CB 0.063 29.519 30.300 -1.407 0.000 0.861 116 R HN 0.606 nan 8.270 nan 0.000 0.442 117 Q N 0.688 120.295 119.800 -0.321 0.000 2.224 117 Q HA -0.140 4.194 4.340 -0.010 0.000 0.203 117 Q C 1.470 177.422 176.000 -0.080 0.000 0.970 117 Q CA 1.394 57.109 55.803 -0.147 0.000 0.865 117 Q CB -0.077 28.599 28.738 -0.103 0.000 0.922 117 Q HN 0.275 nan 8.270 nan 0.000 0.445 118 L N 1.222 122.389 121.223 -0.094 0.000 2.554 118 L HA 0.172 4.506 4.340 -0.010 0.000 0.226 118 L C 0.841 177.716 176.870 0.009 0.000 1.137 118 L CA 0.517 55.334 54.840 -0.039 0.000 0.863 118 L CB -0.009 42.021 42.059 -0.048 0.000 0.985 118 L HN 0.059 nan 8.230 nan 0.000 0.451 119 S N -1.442 114.273 115.700 0.023 0.000 2.429 119 S HA 0.213 4.677 4.470 -0.010 0.000 0.302 119 S C 1.338 176.017 174.600 0.131 0.000 1.115 119 S CA -0.069 58.197 58.200 0.111 0.000 1.095 119 S CB 0.885 64.212 63.200 0.211 0.000 0.987 119 S HN 0.359 nan 8.310 nan 0.000 0.474 120 S N 2.980 118.744 115.700 0.108 0.000 2.481 120 S HA -0.068 4.396 4.470 -0.010 0.000 0.231 120 S C 1.292 175.959 174.600 0.112 0.000 0.996 120 S CA 1.016 59.273 58.200 0.095 0.000 0.942 120 S CB -0.578 62.662 63.200 0.066 0.000 0.768 120 S HN 0.824 nan 8.310 nan 0.000 0.520 121 T N -2.242 112.397 114.554 0.142 0.000 3.054 121 T HA 0.257 4.601 4.350 -0.010 0.000 0.255 121 T C 0.111 174.913 174.700 0.170 0.000 1.035 121 T CA -0.626 61.551 62.100 0.128 0.000 0.941 121 T CB -0.637 68.297 68.868 0.110 0.000 1.026 121 T HN 0.419 nan 8.240 nan 0.000 0.533 122 Y N 3.185 123.546 120.300 0.102 0.000 2.511 122 Y HA 0.426 4.970 4.550 -0.010 0.000 0.332 122 Y C 0.088 176.040 175.900 0.086 0.000 1.177 122 Y CA -0.935 57.238 58.100 0.121 0.000 1.422 122 Y CB 0.454 38.981 38.460 0.112 0.000 1.271 122 Y HN 0.038 nan 8.280 nan 0.000 0.550 123 R N 4.841 124.912 120.500 -0.714 0.000 2.483 123 R HA 0.162 4.496 4.340 -0.010 0.000 0.303 123 R C -1.449 174.365 176.300 -0.810 0.000 0.987 123 R CA -1.046 54.704 56.100 -0.584 0.000 0.881 123 R CB 1.155 31.317 30.300 -0.231 0.000 1.177 123 R HN 0.660 nan 8.270 nan 0.000 0.451 124 D N 2.650 122.680 120.400 -0.617 0.000 2.424 124 D HA 0.026 4.660 4.640 -0.010 0.000 0.244 124 D C 0.657 176.887 176.300 -0.116 0.000 1.134 124 D CA 0.126 53.967 54.000 -0.266 0.000 0.881 124 D CB 1.155 41.953 40.800 -0.003 0.000 1.191 124 D HN 0.486 nan 8.370 nan 0.000 0.445 125 L N 2.978 124.181 121.223 -0.032 0.000 2.607 125 L HA 0.168 4.502 4.340 -0.010 0.000 0.228 125 L C 0.476 177.362 176.870 0.026 0.000 1.123 125 L CA -0.196 54.646 54.840 0.003 0.000 0.890 125 L CB -0.026 42.052 42.059 0.031 0.000 1.103 125 L HN 0.393 nan 8.230 nan 0.000 0.468 126 R N 1.359 121.883 120.500 0.039 0.000 3.022 126 R HA -0.205 4.129 4.340 -0.010 0.000 0.248 126 R C -0.282 176.046 176.300 0.046 0.000 0.874 126 R CA 0.721 56.849 56.100 0.046 0.000 0.626 126 R CB -1.378 28.941 30.300 0.031 0.000 1.255 126 R HN 0.228 nan 8.270 nan 0.000 0.496 127 K N 0.044 120.481 120.400 0.061 0.000 2.587 127 K HA 0.396 4.710 4.320 -0.010 0.000 0.256 127 K C -0.125 176.520 176.600 0.075 0.000 0.974 127 K CA -0.052 56.270 56.287 0.059 0.000 0.855 127 K CB 1.392 33.925 32.500 0.056 0.000 1.292 127 K HN 0.260 nan 8.250 nan 0.000 0.444 128 G N 1.270 110.108 108.800 0.063 0.000 2.562 128 G HA2 0.542 4.496 3.960 -0.010 0.000 0.275 128 G HA3 0.542 4.496 3.960 -0.010 0.000 0.275 128 G C -1.160 173.782 174.900 0.070 0.000 1.196 128 G CA -0.479 44.664 45.100 0.071 0.000 0.908 128 G HN 0.366 nan 8.290 nan 0.000 0.524 129 V N 0.550 120.508 119.914 0.073 0.000 2.711 129 V HA 0.595 4.709 4.120 -0.010 0.000 0.304 129 V C -2.038 174.024 176.094 -0.053 0.000 1.097 129 V CA -0.955 61.357 62.300 0.019 0.000 0.906 129 V CB 1.665 33.515 31.823 0.044 0.000 1.015 129 V HN 0.772 nan 8.190 nan 0.000 0.427 130 Y N 6.035 126.187 120.300 -0.246 0.000 2.328 130 Y HA 0.739 5.283 4.550 -0.010 0.000 0.336 130 Y C -0.741 174.895 175.900 -0.440 0.000 0.960 130 Y CA -0.946 56.963 58.100 -0.319 0.000 1.134 130 Y CB 2.073 40.426 38.460 -0.177 0.000 1.166 130 Y HN 0.413 nan 8.280 nan 0.000 0.464 131 V N 9.277 128.509 119.914 -1.137 0.000 2.276 131 V HA 0.352 4.466 4.120 -0.010 0.000 0.268 131 V C -2.455 173.119 176.094 -0.866 0.000 1.032 131 V CA -1.602 60.065 62.300 -1.057 0.000 0.810 131 V CB 0.631 31.591 31.823 -1.438 0.000 1.060 131 V HN 0.641 nan 8.190 nan 0.000 0.446 132 P HA 0.485 nan 4.420 nan 0.000 0.284 132 P C -1.319 175.907 177.300 -0.123 0.000 1.253 132 P CA -0.117 62.682 63.100 -0.501 0.000 0.800 132 P CB 1.253 32.666 31.700 -0.480 0.000 0.961 133 Y N -2.285 117.932 120.300 -0.139 0.000 2.689 133 Y HA 0.473 5.017 4.550 -0.010 0.000 0.333 133 Y C 1.426 177.321 175.900 -0.007 0.000 1.190 133 Y CA -0.922 57.150 58.100 -0.047 0.000 1.063 133 Y CB -0.413 38.050 38.460 0.006 0.000 1.294 133 Y HN 0.133 nan 8.280 nan 0.000 0.466 134 T N 0.010 114.657 114.554 0.154 0.000 2.597 134 T HA -0.231 4.113 4.350 -0.010 0.000 0.267 134 T C 1.362 176.036 174.700 -0.044 0.000 1.053 134 T CA 2.624 64.755 62.100 0.053 0.000 1.165 134 T CB -0.339 68.590 68.868 0.101 0.000 0.863 134 T HN 0.740 nan 8.240 nan 0.000 0.427 135 Q N -0.025 119.795 119.800 0.032 0.000 2.311 135 Q HA 0.266 4.599 4.340 -0.010 0.000 0.203 135 Q C 1.328 177.189 176.000 -0.233 0.000 0.954 135 Q CA 0.725 56.530 55.803 0.003 0.000 0.885 135 Q CB 0.263 29.146 28.738 0.243 0.000 0.963 135 Q HN 0.593 nan 8.270 nan 0.000 0.471 136 G N 0.331 108.604 108.800 -0.878 0.000 2.565 136 G HA2 0.343 4.297 3.960 -0.010 0.000 0.142 136 G HA3 0.343 4.297 3.960 -0.010 0.000 0.142 136 G C -1.672 172.597 174.900 -1.052 0.000 1.181 136 G CA -0.326 44.345 45.100 -0.716 0.000 1.066 136 G HN 0.109 nan 8.290 nan 0.000 0.530 137 K N -1.355 118.793 120.400 -0.421 0.000 2.711 137 K HA 0.505 4.819 4.320 -0.010 0.000 0.294 137 K C -1.899 174.773 176.600 0.119 0.000 1.037 137 K CA -1.004 55.197 56.287 -0.144 0.000 0.858 137 K CB 1.309 33.657 32.500 -0.252 0.000 1.521 137 K HN 1.321 nan 8.250 nan 0.000 0.386 138 W N 0.803 122.015 121.300 -0.147 0.000 3.372 138 W HA 0.578 5.234 4.660 -0.006 0.000 0.315 138 W C -1.733 174.718 176.519 -0.113 0.000 1.223 138 W CA -0.459 56.742 57.345 -0.241 0.000 1.202 138 W CB 1.213 30.253 29.460 -0.699 0.000 1.367 138 W HN 0.887 nan 8.180 nan 0.000 0.531 139 E N 1.578 121.913 120.200 0.223 0.000 2.227 139 E HA 0.721 5.065 4.350 -0.010 0.000 0.268 139 E C -0.688 176.120 176.600 0.346 0.000 0.907 139 E CA -0.575 55.938 56.400 0.189 0.000 0.786 139 E CB 2.350 32.171 29.700 0.202 0.000 1.191 139 E HN 0.781 nan 8.360 nan 0.000 0.411 140 G N 2.157 111.141 108.800 0.307 0.000 2.663 140 G HA2 0.370 4.324 3.960 -0.010 0.000 0.299 140 G HA3 0.370 4.324 3.960 -0.010 0.000 0.299 140 G C -1.442 173.590 174.900 0.220 0.000 1.372 140 G CA -0.690 44.605 45.100 0.324 0.000 0.781 140 G HN 0.520 nan 8.290 nan 0.000 0.491 141 E N 0.045 120.364 120.200 0.199 0.000 2.210 141 E HA 0.428 4.772 4.350 -0.010 0.000 0.266 141 E C -0.595 176.127 176.600 0.203 0.000 0.883 141 E CA -0.614 55.889 56.400 0.172 0.000 0.761 141 E CB 2.709 32.497 29.700 0.146 0.000 1.156 141 E HN 0.247 nan 8.360 nan 0.000 0.412 142 L N 2.019 123.349 121.223 0.178 0.000 2.371 142 L HA 0.604 4.938 4.340 -0.010 0.000 0.272 142 L C 0.658 177.634 176.870 0.176 0.000 1.124 142 L CA -0.002 54.943 54.840 0.175 0.000 0.816 142 L CB 0.864 43.003 42.059 0.133 0.000 1.129 142 L HN 0.720 nan 8.230 nan 0.000 0.448 143 G N 0.505 109.415 108.800 0.183 0.000 2.550 143 G HA2 0.545 4.499 3.960 -0.010 0.000 0.293 143 G HA3 0.545 4.499 3.960 -0.010 0.000 0.293 143 G C -1.185 173.782 174.900 0.112 0.000 1.402 143 G CA -0.241 44.917 45.100 0.096 0.000 0.784 143 G HN 0.561 nan 8.290 nan 0.000 0.482 144 T N -1.875 112.685 114.554 0.009 0.000 2.930 144 T HA 0.802 5.146 4.350 -0.010 0.000 0.290 144 T C -1.196 173.577 174.700 0.123 0.000 1.052 144 T CA -0.610 61.539 62.100 0.083 0.000 1.017 144 T CB 2.810 71.700 68.868 0.038 0.000 1.137 144 T HN 0.666 nan 8.240 nan 0.000 0.511 145 D N -0.400 120.105 120.400 0.175 0.000 2.725 145 D HA 0.295 4.929 4.640 -0.010 0.000 0.292 145 D C -1.084 175.307 176.300 0.151 0.000 1.288 145 D CA -0.683 53.437 54.000 0.200 0.000 0.784 145 D CB 1.534 42.534 40.800 0.334 0.000 1.308 145 D HN 0.682 nan 8.370 nan 0.000 0.429 146 L N 0.993 122.294 121.223 0.131 0.000 2.367 146 L HA 0.503 4.837 4.340 -0.010 0.000 0.275 146 L C -0.158 176.773 176.870 0.101 0.000 1.129 146 L CA -0.575 54.323 54.840 0.096 0.000 0.839 146 L CB 1.025 43.130 42.059 0.076 0.000 1.133 146 L HN 0.077 nan 8.230 nan 0.000 0.453 147 V N 2.281 122.256 119.914 0.101 0.000 2.656 147 V HA 0.525 4.639 4.120 -0.010 0.000 0.307 147 V C -0.212 175.931 176.094 0.082 0.000 1.051 147 V CA -0.404 61.957 62.300 0.103 0.000 0.893 147 V CB 2.066 33.977 31.823 0.148 0.000 0.999 147 V HN 0.842 nan 8.190 nan 0.000 0.426 148 S N 3.965 119.691 115.700 0.044 0.000 2.599 148 S HA 0.741 5.205 4.470 -0.010 0.000 0.287 148 S C -0.749 173.856 174.600 0.008 0.000 1.105 148 S CA -0.587 57.633 58.200 0.033 0.000 0.899 148 S CB 1.963 65.174 63.200 0.018 0.000 1.100 148 S HN 0.562 nan 8.310 nan 0.000 0.482 149 I N 2.641 123.220 120.570 0.015 0.000 2.464 149 I HA 0.280 4.444 4.170 -0.010 0.000 0.277 149 I C -2.076 174.042 176.117 0.001 0.000 1.040 149 I CA -2.225 59.080 61.300 0.010 0.000 1.153 149 I CB 1.697 39.710 38.000 0.022 0.000 1.274 149 I HN 0.374 nan 8.210 nan 0.000 0.469 150 P HA -0.183 nan 4.420 nan 0.000 0.217 150 P C 0.623 177.744 177.300 -0.298 0.000 1.151 150 P CA 1.585 64.578 63.100 -0.178 0.000 0.849 150 P CB 0.040 31.603 31.700 -0.227 0.000 0.787 151 H N -1.382 117.715 119.070 0.046 0.000 2.533 151 H HA 0.491 5.055 4.556 0.014 0.000 0.281 151 H C 1.003 176.368 175.328 0.061 0.000 1.238 151 H CA 0.052 56.132 56.048 0.053 0.000 1.024 151 H CB 0.040 29.833 29.762 0.052 0.000 1.604 151 H HN 0.126 nan 8.280 nan 0.000 0.531 152 G N 1.062 109.930 108.800 0.114 0.000 3.195 152 G HA2 0.271 4.225 3.960 -0.010 0.000 0.217 152 G HA3 0.271 4.225 3.960 -0.010 0.000 0.217 152 G C -2.551 172.410 174.900 0.101 0.000 1.166 152 G CA -1.108 44.061 45.100 0.115 0.000 0.812 152 G HN -0.057 nan 8.290 nan 0.000 0.617 153 P HA 0.092 nan 4.420 nan 0.000 0.268 153 P C -0.638 176.687 177.300 0.042 0.000 1.205 153 P CA -0.091 63.056 63.100 0.078 0.000 0.771 153 P CB 0.794 32.528 31.700 0.056 0.000 0.858 154 N N 2.630 121.350 118.700 0.034 0.000 3.210 154 N HA 0.135 4.869 4.740 -0.010 0.000 0.314 154 N C -0.332 175.184 175.510 0.009 0.000 1.291 154 N CA -0.200 52.859 53.050 0.015 0.000 1.202 154 N CB -0.910 37.584 38.487 0.011 0.000 1.475 154 N HN 0.207 nan 8.380 nan 0.000 0.554 155 V N -2.319 117.599 119.914 0.005 0.000 3.141 155 V HA 0.760 4.874 4.120 -0.010 0.000 0.312 155 V C -0.095 175.994 176.094 -0.007 0.000 1.157 155 V CA -0.764 61.532 62.300 -0.007 0.000 1.041 155 V CB 1.854 33.661 31.823 -0.026 0.000 1.071 155 V HN 0.075 nan 8.190 nan 0.000 0.441 156 T N 1.901 116.447 114.554 -0.013 0.000 2.881 156 T HA 0.738 5.081 4.350 -0.010 0.000 0.290 156 T C -0.566 174.118 174.700 -0.027 0.000 1.000 156 T CA -0.294 61.804 62.100 -0.004 0.000 0.978 156 T CB 1.453 70.327 68.868 0.009 0.000 0.997 156 T HN 1.555 nan 8.240 nan 0.000 0.443 157 V N 1.206 121.102 119.914 -0.031 0.000 2.914 157 V HA 0.739 4.853 4.120 -0.010 0.000 0.314 157 V C -0.333 175.749 176.094 -0.019 0.000 1.084 157 V CA -1.529 60.727 62.300 -0.074 0.000 0.963 157 V CB 1.906 33.604 31.823 -0.208 0.000 1.025 157 V HN 0.848 nan 8.190 nan 0.000 0.432 158 R N 2.434 122.920 120.500 -0.024 0.000 2.210 158 R HA 0.747 5.081 4.340 -0.010 0.000 0.338 158 R C -0.169 176.142 176.300 0.019 0.000 1.062 158 R CA 0.377 56.488 56.100 0.018 0.000 0.902 158 R CB 0.545 30.852 30.300 0.012 0.000 1.050 158 R HN 1.212 nan 8.270 nan 0.000 0.461 159 A N 4.164 127.040 122.820 0.093 0.000 2.354 159 A HA 0.432 4.746 4.320 -0.010 0.000 0.321 159 A C -0.848 176.860 177.584 0.207 0.000 1.125 159 A CA -1.065 51.055 52.037 0.138 0.000 0.799 159 A CB 1.077 20.232 19.000 0.257 0.000 1.293 159 A HN 0.776 nan 8.150 nan 0.000 0.452 160 N N 0.400 119.225 118.700 0.208 0.000 2.492 160 N HA 0.304 5.038 4.740 -0.010 0.000 0.262 160 N C -0.868 174.836 175.510 0.323 0.000 1.202 160 N CA 0.708 53.891 53.050 0.220 0.000 0.926 160 N CB 0.483 39.079 38.487 0.182 0.000 1.078 160 N HN 0.504 nan 8.380 nan 0.000 0.454 161 I N 0.902 121.618 120.570 0.244 0.000 2.478 161 I HA 0.297 4.461 4.170 -0.010 0.000 0.287 161 I C -0.236 175.950 176.117 0.114 0.000 1.042 161 I CA -1.014 60.363 61.300 0.129 0.000 1.067 161 I CB 1.874 39.923 38.000 0.081 0.000 1.233 161 I HN 0.369 nan 8.210 nan 0.000 0.431 162 A N 5.247 128.080 122.820 0.021 0.000 2.343 162 A HA 0.715 5.029 4.320 -0.010 0.000 0.305 162 A C 0.369 177.961 177.584 0.014 0.000 1.308 162 A CA -0.392 51.705 52.037 0.099 0.000 0.949 162 A CB 0.281 19.395 19.000 0.190 0.000 1.148 162 A HN 0.803 nan 8.150 nan 0.000 0.545 163 A N 4.179 127.085 122.820 0.143 0.000 2.437 163 A HA 0.509 4.823 4.320 -0.010 0.000 0.303 163 A C 0.154 177.814 177.584 0.125 0.000 1.324 163 A CA -0.333 51.792 52.037 0.146 0.000 0.983 163 A CB -0.580 18.518 19.000 0.163 0.000 1.142 163 A HN 0.770 nan 8.150 nan 0.000 0.541 164 I N 3.610 124.222 120.570 0.070 0.000 2.494 164 I HA 0.011 4.175 4.170 -0.010 0.000 0.289 164 I C 1.595 177.799 176.117 0.145 0.000 1.106 164 I CA 0.341 61.715 61.300 0.123 0.000 1.369 164 I CB 0.613 38.634 38.000 0.035 0.000 1.410 164 I HN 0.816 nan 8.210 nan 0.000 0.523 165 T N 0.875 115.516 114.554 0.145 0.000 3.023 165 T HA 0.140 4.484 4.350 -0.010 0.000 0.249 165 T C 0.440 175.201 174.700 0.102 0.000 1.050 165 T CA 0.008 62.158 62.100 0.084 0.000 1.088 165 T CB 0.298 69.202 68.868 0.061 0.000 0.946 165 T HN 0.501 nan 8.240 nan 0.000 0.480 166 E N 1.091 121.385 120.200 0.156 0.000 2.366 166 E HA 0.595 4.939 4.350 -0.010 0.000 0.278 166 E C -1.377 175.350 176.600 0.211 0.000 0.923 166 E CA -0.570 55.931 56.400 0.167 0.000 0.761 166 E CB 2.107 31.875 29.700 0.114 0.000 1.231 166 E HN 0.311 nan 8.360 nan 0.000 0.443 167 S N 2.279 118.119 115.700 0.233 0.000 2.588 167 S HA 0.690 5.154 4.470 -0.010 0.000 0.269 167 S C -1.675 173.064 174.600 0.231 0.000 1.157 167 S CA -1.046 57.285 58.200 0.218 0.000 0.824 167 S CB 1.589 64.883 63.200 0.157 0.000 1.126 167 S HN 0.404 nan 8.310 nan 0.000 0.464 168 D N 0.207 120.729 120.400 0.203 0.000 2.696 168 D HA 0.422 5.056 4.640 -0.010 0.000 0.251 168 D C -0.711 175.711 176.300 0.203 0.000 1.188 168 D CA -0.386 53.719 54.000 0.176 0.000 0.876 168 D CB 1.144 41.998 40.800 0.090 0.000 1.334 168 D HN 0.725 nan 8.370 nan 0.000 0.540 169 K N 2.133 122.680 120.400 0.244 0.000 3.016 169 K HA -0.258 4.056 4.320 -0.010 0.000 0.262 169 K C 0.217 177.012 176.600 0.324 0.000 1.043 169 K CA 0.537 56.978 56.287 0.257 0.000 0.761 169 K CB -1.101 31.498 32.500 0.164 0.000 1.230 169 K HN 0.454 nan 8.250 nan 0.000 0.485 170 F N 0.043 120.082 119.950 0.148 0.000 2.289 170 F HA 0.235 4.758 4.527 -0.006 0.000 0.280 170 F C 0.741 176.531 175.800 -0.016 0.000 1.045 170 F CA 0.164 58.203 58.000 0.066 0.000 1.236 170 F CB 0.240 39.155 39.000 -0.142 0.000 1.116 170 F HN -0.058 nan 8.300 nan 0.000 0.550 171 F N 1.802 121.801 119.950 0.082 0.000 2.496 171 F HA 0.256 4.776 4.527 -0.013 0.000 0.344 171 F C 0.067 175.783 175.800 -0.139 0.000 1.155 171 F CA -0.078 57.775 58.000 -0.245 0.000 1.302 171 F CB 0.198 39.005 39.000 -0.322 0.000 1.159 171 F HN -0.249 nan 8.300 nan 0.000 0.595 172 I N 2.049 122.435 120.570 -0.308 0.000 2.406 172 I HA 0.158 4.322 4.170 -0.010 0.000 0.290 172 I C -0.288 175.471 176.117 -0.597 0.000 0.999 172 I CA -0.999 60.088 61.300 -0.356 0.000 1.124 172 I CB 1.503 39.340 38.000 -0.273 0.000 1.289 172 I HN 0.487 nan 8.210 nan 0.000 0.441 173 N N 4.419 122.514 118.700 -1.008 0.000 2.440 173 N HA 0.120 4.854 4.740 -0.010 0.000 0.265 173 N C 0.953 176.159 175.510 -0.507 0.000 1.239 173 N CA 1.587 53.984 53.050 -1.089 0.000 0.909 173 N CB 0.554 38.246 38.487 -1.326 0.000 1.066 173 N HN 0.874 nan 8.380 nan 0.000 0.474 174 G N 1.895 110.472 108.800 -0.372 0.000 2.162 174 G HA2 -0.337 3.617 3.960 -0.010 0.000 0.260 174 G HA3 -0.337 3.617 3.960 -0.010 0.000 0.260 174 G C 1.062 175.834 174.900 -0.213 0.000 0.976 174 G CA 0.929 45.897 45.100 -0.220 0.000 0.655 174 G HN 0.864 nan 8.290 nan 0.000 0.533 175 S N -0.040 115.454 115.700 -0.343 0.000 2.423 175 S HA -0.029 4.435 4.470 -0.010 0.000 0.231 175 S C 1.399 175.856 174.600 -0.239 0.000 1.014 175 S CA 1.399 59.415 58.200 -0.307 0.000 0.965 175 S CB -0.214 62.579 63.200 -0.678 0.000 0.785 175 S HN 1.659 nan 8.310 nan 0.000 0.495 176 N N 0.406 118.886 118.700 -0.366 0.000 2.850 176 N HA -0.117 4.617 4.740 -0.010 0.000 0.249 176 N C -0.426 174.741 175.510 -0.571 0.000 1.060 176 N CA 1.391 54.229 53.050 -0.353 0.000 0.825 176 N CB -1.835 36.548 38.487 -0.172 0.000 1.132 176 N HN 0.887 nan 8.380 nan 0.000 0.564 177 W N -0.808 120.227 121.300 -0.443 0.000 2.706 177 W HA 0.707 5.353 4.660 -0.024 0.000 0.346 177 W C 0.169 176.595 176.519 -0.155 0.000 1.071 177 W CA -0.662 56.455 57.345 -0.381 0.000 1.206 177 W CB 0.641 29.956 29.460 -0.242 0.000 1.413 177 W HN -0.081 nan 8.180 nan 0.000 0.542 178 E N 1.240 121.589 120.200 0.248 0.000 2.562 178 E HA 0.349 4.693 4.350 -0.010 0.000 0.214 178 E C 0.545 177.388 176.600 0.406 0.000 0.979 178 E CA 0.093 56.593 56.400 0.166 0.000 1.002 178 E CB 1.400 31.118 29.700 0.031 0.000 1.048 178 E HN 0.656 nan 8.360 nan 0.000 0.488 179 G N 0.486 109.604 108.800 0.529 0.000 2.550 179 G HA2 0.557 4.511 3.960 -0.010 0.000 0.293 179 G HA3 0.557 4.511 3.960 -0.010 0.000 0.293 179 G C -1.551 173.420 174.900 0.119 0.000 1.402 179 G CA -0.796 44.505 45.100 0.334 0.000 0.784 179 G HN 0.120 nan 8.290 nan 0.000 0.482 180 I N -2.202 118.353 120.570 -0.024 0.000 2.828 180 I HA 0.861 5.025 4.170 -0.010 0.000 0.302 180 I C -1.557 174.565 176.117 0.009 0.000 1.101 180 I CA -1.362 59.853 61.300 -0.141 0.000 1.031 180 I CB 2.453 40.325 38.000 -0.213 0.000 1.231 180 I HN 0.473 nan 8.210 nan 0.000 0.427 181 L N 5.035 126.230 121.223 -0.047 0.000 2.313 181 L HA 0.645 4.979 4.340 -0.010 0.000 0.273 181 L C 0.301 177.124 176.870 -0.078 0.000 1.028 181 L CA 0.076 54.893 54.840 -0.038 0.000 0.871 181 L CB 0.805 42.723 42.059 -0.234 0.000 1.242 181 L HN 0.837 nan 8.230 nan 0.000 0.434 182 G N 4.909 113.714 108.800 0.008 0.000 2.367 182 G HA2 0.298 4.252 3.960 -0.010 0.000 0.280 182 G HA3 0.298 4.252 3.960 -0.010 0.000 0.280 182 G C 0.520 175.410 174.900 -0.017 0.000 1.175 182 G CA -0.302 44.798 45.100 -0.001 0.000 1.001 182 G HN 0.731 nan 8.290 nan 0.000 0.437 183 L N 1.976 123.153 121.223 -0.076 0.000 2.640 183 L HA 0.244 4.578 4.340 -0.010 0.000 0.230 183 L C 1.970 178.827 176.870 -0.021 0.000 1.123 183 L CA -0.112 54.655 54.840 -0.122 0.000 0.900 183 L CB -0.058 41.747 42.059 -0.425 0.000 1.146 183 L HN 0.600 nan 8.230 nan 0.000 0.484 184 A N -0.701 122.086 122.820 -0.055 0.000 2.296 184 A HA 0.343 4.657 4.320 -0.010 0.000 0.276 184 A C -0.622 176.739 177.584 -0.371 0.000 1.356 184 A CA -0.025 51.817 52.037 -0.325 0.000 0.825 184 A CB -0.018 18.852 19.000 -0.217 0.000 1.308 184 A HN 0.096 nan 8.150 nan 0.000 0.515 185 Y N -2.071 118.119 120.300 -0.185 0.000 2.374 185 Y HA 0.448 4.993 4.550 -0.008 0.000 0.322 185 Y C 1.615 177.499 175.900 -0.026 0.000 1.275 185 Y CA 0.146 58.202 58.100 -0.073 0.000 1.307 185 Y CB 1.025 39.445 38.460 -0.066 0.000 1.282 185 Y HN 0.648 nan 8.280 nan 0.000 0.509 186 A N 0.398 123.331 122.820 0.189 0.000 2.024 186 A HA -0.231 4.083 4.320 -0.010 0.000 0.220 186 A C 1.995 179.635 177.584 0.093 0.000 1.164 186 A CA 1.952 54.059 52.037 0.116 0.000 0.643 186 A CB -0.724 18.340 19.000 0.106 0.000 0.806 186 A HN 0.956 nan 8.150 nan 0.000 0.451 187 E N 0.068 120.335 120.200 0.112 0.000 2.130 187 E HA -0.197 4.147 4.350 -0.010 0.000 0.196 187 E C 1.502 178.151 176.600 0.081 0.000 0.998 187 E CA 1.601 58.056 56.400 0.091 0.000 0.806 187 E CB -0.226 29.540 29.700 0.110 0.000 0.738 187 E HN 0.854 nan 8.360 nan 0.000 0.459 188 I N -2.441 118.153 120.570 0.040 0.000 3.904 188 I HA 0.383 4.547 4.170 -0.010 0.000 0.333 188 I C 0.515 176.620 176.117 -0.021 0.000 1.361 188 I CA -0.584 60.694 61.300 -0.036 0.000 1.116 188 I CB 0.494 38.319 38.000 -0.292 0.000 1.028 188 I HN -0.123 nan 8.210 nan 0.000 0.398 189 A N 1.933 124.767 122.820 0.023 0.000 2.386 189 A HA 0.608 4.922 4.320 -0.010 0.000 0.248 189 A C 0.119 177.732 177.584 0.048 0.000 1.082 189 A CA -0.300 51.767 52.037 0.050 0.000 0.789 189 A CB 0.380 19.424 19.000 0.073 0.000 1.025 189 A HN 0.355 nan 8.150 nan 0.000 0.490 190 R N 1.421 121.958 120.500 0.063 0.000 2.532 190 R HA 0.403 4.737 4.340 -0.010 0.000 0.295 190 R C -2.424 173.911 176.300 0.058 0.000 0.968 190 R CA -2.397 53.721 56.100 0.030 0.000 0.916 190 R CB 0.543 30.821 30.300 -0.037 0.000 1.124 190 R HN 0.409 nan 8.270 nan 0.000 0.463 191 P HA -0.042 nan 4.420 nan 0.000 0.225 191 P C -0.592 176.721 177.300 0.023 0.000 1.156 191 P CA 0.961 64.069 63.100 0.014 0.000 0.787 191 P CB 0.394 32.108 31.700 0.024 0.000 0.802 192 D N -2.889 117.532 120.400 0.036 0.000 2.838 192 D HA 0.073 4.707 4.640 -0.010 0.000 0.334 192 D C -0.161 176.166 176.300 0.045 0.000 1.315 192 D CA -0.632 53.390 54.000 0.036 0.000 0.917 192 D CB -0.451 40.368 40.800 0.031 0.000 1.435 192 D HN -0.254 nan 8.370 nan 0.000 0.517 193 D N -0.809 119.616 120.400 0.042 0.000 2.363 193 D HA -0.078 4.556 4.640 -0.010 0.000 0.226 193 D C 1.271 177.600 176.300 0.048 0.000 1.020 193 D CA 0.870 54.899 54.000 0.048 0.000 0.892 193 D CB -0.359 40.467 40.800 0.042 0.000 0.900 193 D HN 0.287 nan 8.370 nan 0.000 0.531 194 S N -0.351 115.376 115.700 0.044 0.000 2.470 194 S HA -0.025 4.439 4.470 -0.010 0.000 0.225 194 S C 0.952 175.582 174.600 0.050 0.000 1.006 194 S CA -0.490 57.735 58.200 0.042 0.000 0.934 194 S CB -0.511 62.709 63.200 0.034 0.000 0.778 194 S HN 0.199 nan 8.310 nan 0.000 0.517 195 L N 3.450 124.709 121.223 0.061 0.000 2.385 195 L HA 0.346 4.680 4.340 -0.010 0.000 0.285 195 L C 0.239 177.160 176.870 0.084 0.000 1.125 195 L CA -0.138 54.748 54.840 0.076 0.000 0.890 195 L CB -0.213 41.902 42.059 0.092 0.000 1.251 195 L HN 0.303 nan 8.230 nan 0.000 0.445 196 E N 6.430 126.674 120.200 0.073 0.000 2.585 196 E HA 0.030 4.374 4.350 -0.010 0.000 0.252 196 E C -2.115 174.541 176.600 0.092 0.000 0.981 196 E CA -1.262 55.179 56.400 0.070 0.000 0.943 196 E CB 0.527 30.253 29.700 0.043 0.000 0.923 196 E HN 0.426 nan 8.360 nan 0.000 0.486 197 P HA -0.046 nan 4.420 nan 0.000 0.272 197 P C -0.028 177.352 177.300 0.133 0.000 1.230 197 P CA -0.115 63.065 63.100 0.133 0.000 0.788 197 P CB 0.380 32.146 31.700 0.109 0.000 0.949 198 F N 1.446 121.409 119.950 0.023 0.000 2.065 198 F HA -0.253 4.270 4.527 -0.007 0.000 0.298 198 F C 2.037 177.802 175.800 -0.058 0.000 1.112 198 F CA 1.553 59.513 58.000 -0.068 0.000 1.212 198 F CB -0.636 38.237 39.000 -0.211 0.000 0.975 198 F HN 0.192 nan 8.300 nan 0.000 0.476 199 F N 1.340 121.237 119.950 -0.088 0.000 2.216 199 F HA -0.180 4.340 4.527 -0.013 0.000 0.300 199 F C 1.947 177.649 175.800 -0.163 0.000 1.085 199 F CA 2.105 60.005 58.000 -0.168 0.000 1.326 199 F CB -0.579 38.399 39.000 -0.037 0.000 1.027 199 F HN 0.042 nan 8.300 nan 0.000 0.497 200 D N -0.967 119.480 120.400 0.080 0.000 2.117 200 D HA -0.184 4.450 4.640 -0.010 0.000 0.197 200 D C 2.362 178.596 176.300 -0.109 0.000 0.987 200 D CA 1.731 55.750 54.000 0.031 0.000 0.829 200 D CB -0.268 40.573 40.800 0.068 0.000 0.961 200 D HN 0.137 nan 8.370 nan 0.000 0.460 201 S N 0.141 115.728 115.700 -0.188 0.000 2.368 201 S HA -0.122 4.342 4.470 -0.010 0.000 0.225 201 S C 1.787 176.168 174.600 -0.365 0.000 1.030 201 S CA 0.386 58.441 58.200 -0.242 0.000 0.999 201 S CB -0.289 62.767 63.200 -0.241 0.000 0.844 201 S HN 0.183 nan 8.310 nan 0.000 0.459 202 L N 1.968 122.826 121.223 -0.608 0.000 1.989 202 L HA -0.063 4.271 4.340 -0.010 0.000 0.211 202 L C 2.201 178.806 176.870 -0.441 0.000 1.071 202 L CA 1.685 56.130 54.840 -0.658 0.000 0.749 202 L CB -0.751 40.704 42.059 -1.007 0.000 0.890 202 L HN 0.129 nan 8.230 nan 0.000 0.431 203 V N -0.293 119.382 119.914 -0.397 0.000 2.343 203 V HA -0.305 3.809 4.120 -0.010 0.000 0.247 203 V C 2.615 178.613 176.094 -0.161 0.000 1.051 203 V CA 2.173 64.343 62.300 -0.217 0.000 1.036 203 V CB -0.679 31.104 31.823 -0.068 0.000 0.654 203 V HN 0.457 nan 8.190 nan 0.000 0.451 204 K N -0.403 119.909 120.400 -0.147 0.000 2.057 204 K HA -0.168 4.146 4.320 -0.010 0.000 0.206 204 K C 2.195 178.704 176.600 -0.152 0.000 1.050 204 K CA 1.459 57.675 56.287 -0.120 0.000 0.935 204 K CB -0.146 32.302 32.500 -0.086 0.000 0.715 204 K HN 0.538 nan 8.250 nan 0.000 0.439 205 Q N -0.030 119.665 119.800 -0.175 0.000 2.398 205 Q HA -0.016 4.318 4.340 -0.010 0.000 0.204 205 Q C 0.712 176.602 176.000 -0.182 0.000 0.932 205 Q CA 0.808 56.514 55.803 -0.162 0.000 0.916 205 Q CB 0.624 29.272 28.738 -0.151 0.000 1.024 205 Q HN 0.340 nan 8.270 nan 0.000 0.504 206 T N -3.964 110.464 114.554 -0.210 0.000 2.773 206 T HA 0.283 4.627 4.350 -0.010 0.000 0.278 206 T C -0.095 174.456 174.700 -0.249 0.000 1.011 206 T CA -0.778 61.210 62.100 -0.188 0.000 1.014 206 T CB 0.976 69.769 68.868 -0.125 0.000 1.293 206 T HN 0.032 nan 8.240 nan 0.000 0.554 207 H N -0.919 118.126 119.070 -0.042 0.000 2.519 207 H HA 0.478 5.027 4.556 -0.011 0.000 0.289 207 H C 0.061 175.385 175.328 -0.005 0.000 1.040 207 H CA -0.225 55.812 56.048 -0.018 0.000 1.165 207 H CB -0.068 29.689 29.762 -0.008 0.000 1.462 207 H HN 0.251 nan 8.280 nan 0.000 0.555 208 V N 3.210 123.144 119.914 0.034 0.000 2.479 208 V HA 0.052 4.166 4.120 -0.010 0.000 0.281 208 V C -1.812 174.319 176.094 0.061 0.000 1.031 208 V CA -1.613 60.707 62.300 0.034 0.000 1.038 208 V CB 0.614 32.394 31.823 -0.072 0.000 0.981 208 V HN 0.225 nan 8.190 nan 0.000 0.478 209 P HA -0.005 nan 4.420 nan 0.000 0.265 209 P C -0.018 177.417 177.300 0.224 0.000 1.187 209 P CA -0.065 63.131 63.100 0.160 0.000 0.766 209 P CB 0.264 32.072 31.700 0.180 0.000 0.820 210 N N 3.287 122.120 118.700 0.222 0.000 2.892 210 N HA 0.190 4.924 4.740 -0.010 0.000 0.300 210 N C -0.882 174.810 175.510 0.304 0.000 1.211 210 N CA 0.414 53.664 53.050 0.334 0.000 1.158 210 N CB -1.179 37.449 38.487 0.236 0.000 1.455 210 N HN 0.348 nan 8.380 nan 0.000 0.524 211 L N 2.186 123.644 121.223 0.391 0.000 2.700 211 L HA 0.492 4.826 4.340 -0.010 0.000 0.255 211 L C -1.848 175.174 176.870 0.253 0.000 0.933 211 L CA -0.886 54.044 54.840 0.151 0.000 0.920 211 L CB 0.852 42.960 42.059 0.081 0.000 1.472 211 L HN 0.173 nan 8.230 nan 0.000 0.426 212 F N 1.560 121.457 119.950 -0.088 0.000 2.626 212 F HA 0.928 5.448 4.527 -0.012 0.000 0.311 212 F C -1.058 174.665 175.800 -0.128 0.000 1.088 212 F CA -0.460 57.485 58.000 -0.092 0.000 0.949 212 F CB 1.842 40.740 39.000 -0.170 0.000 1.322 212 F HN 0.446 nan 8.300 nan 0.000 0.461 213 S N 1.804 117.518 115.700 0.023 0.000 2.541 213 S HA 0.831 5.295 4.470 -0.010 0.000 0.280 213 S C -1.615 172.980 174.600 -0.007 0.000 1.112 213 S CA -0.812 57.279 58.200 -0.181 0.000 0.925 213 S CB 1.788 64.713 63.200 -0.459 0.000 1.067 213 S HN 0.876 nan 8.310 nan 0.000 0.479 214 L N 2.107 123.292 121.223 -0.062 0.000 2.349 214 L HA 0.542 4.876 4.340 -0.010 0.000 0.278 214 L C -0.259 176.640 176.870 0.048 0.000 0.996 214 L CA -0.364 54.483 54.840 0.012 0.000 0.825 214 L CB 1.949 44.009 42.059 0.002 0.000 1.243 214 L HN 0.771 nan 8.230 nan 0.000 0.412 215 Q N 5.004 124.880 119.800 0.127 0.000 2.462 215 Q HA 0.458 4.792 4.340 -0.010 0.000 0.247 215 Q C -1.439 174.522 176.000 -0.066 0.000 1.044 215 Q CA -0.558 55.324 55.803 0.133 0.000 0.803 215 Q CB 0.988 29.830 28.738 0.173 0.000 1.190 215 Q HN 0.606 nan 8.270 nan 0.000 0.507 216 L N 3.323 124.450 121.223 -0.159 0.000 2.265 216 L HA 0.313 4.647 4.340 -0.010 0.000 0.288 216 L C 0.498 177.315 176.870 -0.088 0.000 1.058 216 L CA -0.693 53.919 54.840 -0.379 0.000 0.809 216 L CB 1.062 42.746 42.059 -0.624 0.000 1.179 216 L HN 0.767 nan 8.230 nan 0.000 0.429 217 c N 1.670 120.283 118.600 0.022 0.000 2.700 217 c HA 0.381 4.945 4.570 -0.010 0.000 0.297 217 c C 1.546 175.705 174.090 0.116 0.000 1.293 217 c CA 0.404 56.775 56.329 0.070 0.000 1.756 217 c CB -0.503 42.040 42.510 0.055 0.000 2.210 217 c HN 1.184 nan 8.230 nan 0.000 0.553 218 G N 1.064 110.009 108.800 0.242 0.000 2.512 218 G HA2 0.035 3.989 3.960 -0.010 0.000 0.254 218 G HA3 0.035 3.989 3.960 -0.010 0.000 0.254 218 G C 0.536 175.486 174.900 0.084 0.000 1.199 218 G CA 0.185 45.390 45.100 0.175 0.000 0.941 218 G HN 0.804 nan 8.290 nan 0.000 0.569 219 A N -0.964 121.886 122.820 0.050 0.000 2.453 219 A HA 0.850 5.164 4.320 -0.010 0.000 0.225 219 A C 2.187 179.783 177.584 0.019 0.000 2.127 219 A CA 1.946 54.001 52.037 0.031 0.000 0.864 219 A CB -0.407 18.614 19.000 0.035 0.000 1.440 219 A HN 3.077 nan 8.150 nan 0.000 0.566 220 G N -3.526 105.287 108.800 0.022 0.000 2.767 220 G HA2 0.426 4.380 3.960 -0.010 0.000 0.686 220 G HA3 0.426 4.380 3.960 -0.010 0.000 0.686 220 G C -0.449 174.458 174.900 0.011 0.000 1.213 220 G CA -0.365 44.733 45.100 -0.003 0.000 0.803 220 G HN 1.877 nan 8.290 nan 0.000 0.603 229 L N 4.468 125.682 121.223 -0.014 0.000 2.559 229 L HA 0.473 4.807 4.340 -0.010 0.000 0.282 229 L C 1.001 177.865 176.870 -0.010 0.000 1.232 229 L CA 1.255 56.087 54.840 -0.014 0.000 0.885 229 L CB 0.732 42.781 42.059 -0.018 0.000 1.131 229 L HN 0.974 nan 8.230 nan 0.000 0.498 230 A N 4.020 126.835 122.820 -0.008 0.000 2.498 230 A HA 0.345 4.659 4.320 -0.010 0.000 0.239 230 A C 0.456 178.031 177.584 -0.015 0.000 1.068 230 A CA -0.103 51.931 52.037 -0.005 0.000 0.766 230 A CB -0.121 18.882 19.000 0.005 0.000 1.003 230 A HN 0.774 nan 8.150 nan 0.000 0.497 231 S N 0.086 115.779 115.700 -0.012 0.000 2.537 231 S HA 0.482 4.946 4.470 -0.010 0.000 0.275 231 S C 0.167 174.745 174.600 -0.036 0.000 1.272 231 S CA -0.277 57.909 58.200 -0.023 0.000 1.050 231 S CB 0.895 64.090 63.200 -0.007 0.000 0.961 231 S HN 1.218 nan 8.310 nan 0.000 0.496 232 V N 0.939 120.803 119.914 -0.083 0.000 2.815 232 V HA 1.064 5.178 4.120 -0.010 0.000 0.314 232 V C 0.317 176.401 176.094 -0.017 0.000 1.064 232 V CA -0.674 61.589 62.300 -0.062 0.000 0.952 232 V CB 1.407 33.115 31.823 -0.192 0.000 1.020 232 V HN 0.840 nan 8.190 nan 0.000 0.439 233 G N -0.014 108.848 108.800 0.104 0.000 2.630 233 G HA2 0.945 4.899 3.960 -0.010 0.000 0.296 233 G HA3 0.945 4.899 3.960 -0.010 0.000 0.296 233 G C -0.379 174.634 174.900 0.189 0.000 1.285 233 G CA -0.439 44.723 45.100 0.103 0.000 0.958 233 G HN 1.671 nan 8.290 nan 0.000 0.479 234 G N -1.400 107.450 108.800 0.083 0.000 2.342 234 G HA2 0.571 4.525 3.960 -0.010 0.000 0.297 234 G HA3 0.571 4.525 3.960 -0.010 0.000 0.297 234 G C -1.387 173.503 174.900 -0.017 0.000 1.313 234 G CA -0.182 44.916 45.100 -0.004 0.000 0.830 234 G HN 1.157 nan 8.290 nan 0.000 0.506 235 S N -0.283 115.402 115.700 -0.026 0.000 2.571 235 S HA 0.616 5.080 4.470 -0.010 0.000 0.284 235 S C -0.550 174.063 174.600 0.020 0.000 1.128 235 S CA -0.515 57.691 58.200 0.010 0.000 0.970 235 S CB 1.706 64.925 63.200 0.033 0.000 1.039 235 S HN 0.787 nan 8.310 nan 0.000 0.485 236 M N 4.753 124.367 119.600 0.023 0.000 2.036 236 M HA 0.447 4.921 4.480 -0.010 0.000 0.337 236 M C -1.577 174.764 176.300 0.068 0.000 1.012 236 M CA -0.724 54.597 55.300 0.035 0.000 0.962 236 M CB 0.070 32.660 32.600 -0.017 0.000 1.423 236 M HN 0.451 nan 8.290 nan 0.000 0.405 237 I N 6.797 127.411 120.570 0.074 0.000 2.322 237 I HA 0.252 4.416 4.170 -0.010 0.000 0.292 237 I C -0.143 176.000 176.117 0.045 0.000 1.060 237 I CA -0.303 60.996 61.300 -0.003 0.000 1.309 237 I CB -0.045 37.867 38.000 -0.148 0.000 1.415 237 I HN 0.700 nan 8.210 nan 0.000 0.492 238 I N 5.157 125.799 120.570 0.119 0.000 2.315 238 I HA 0.443 4.607 4.170 -0.010 0.000 0.291 238 I C 1.075 177.340 176.117 0.246 0.000 1.006 238 I CA -0.021 61.430 61.300 0.251 0.000 1.265 238 I CB 1.349 39.491 38.000 0.237 0.000 1.387 238 I HN 0.846 nan 8.210 nan 0.000 0.475 239 G N 3.794 112.777 108.800 0.304 0.000 2.131 239 G HA2 0.017 3.971 3.960 -0.010 0.000 0.223 239 G HA3 0.017 3.971 3.960 -0.010 0.000 0.223 239 G C 0.171 175.230 174.900 0.265 0.000 0.990 239 G CA -0.253 45.020 45.100 0.290 0.000 0.671 239 G HN 1.254 nan 8.290 nan 0.000 0.521 240 G N -1.306 107.521 108.800 0.046 0.000 2.321 240 G HA2 0.541 4.495 3.960 -0.010 0.000 0.296 240 G HA3 0.541 4.495 3.960 -0.010 0.000 0.296 240 G C -1.413 173.316 174.900 -0.284 0.000 1.287 240 G CA -0.377 44.708 45.100 -0.025 0.000 0.846 240 G HN 0.810 nan 8.290 nan 0.000 0.508 241 I N 1.037 121.550 120.570 -0.095 0.000 2.406 241 I HA 0.323 4.487 4.170 -0.010 0.000 0.290 241 I C -1.146 175.047 176.117 0.126 0.000 0.999 241 I CA -0.655 60.660 61.300 0.026 0.000 1.124 241 I CB 2.075 40.119 38.000 0.073 0.000 1.289 241 I HN 0.354 nan 8.210 nan 0.000 0.441 242 D N 5.572 126.038 120.400 0.109 0.000 2.396 242 D HA 0.154 4.788 4.640 -0.010 0.000 0.225 242 D C 1.010 177.349 176.300 0.064 0.000 1.121 242 D CA -0.107 53.990 54.000 0.162 0.000 0.853 242 D CB 0.666 41.500 40.800 0.056 0.000 1.043 242 D HN 0.502 nan 8.370 nan 0.000 0.500 243 H N 1.543 120.661 119.070 0.080 0.000 2.521 243 H HA -0.082 4.468 4.556 -0.010 0.000 0.286 243 H C 1.726 176.855 175.328 -0.332 0.000 1.034 243 H CA 0.975 56.933 56.048 -0.149 0.000 1.278 243 H CB 0.496 30.199 29.762 -0.098 0.000 1.386 243 H HN 0.380 nan 8.280 nan 0.000 0.567 244 S N 0.435 116.089 115.700 -0.077 0.000 2.561 244 S HA 0.020 4.483 4.470 -0.010 0.000 0.225 244 S C 1.831 176.323 174.600 -0.180 0.000 0.977 244 S CA 0.070 58.200 58.200 -0.116 0.000 0.926 244 S CB -0.317 62.858 63.200 -0.042 0.000 0.769 244 S HN 0.300 nan 8.310 nan 0.000 0.533 245 L N 0.396 121.448 121.223 -0.285 0.000 2.558 245 L HA 0.304 4.638 4.340 -0.010 0.000 0.225 245 L C 0.288 176.989 176.870 -0.282 0.000 1.128 245 L CA -0.031 54.577 54.840 -0.387 0.000 0.868 245 L CB -0.275 41.316 42.059 -0.779 0.000 1.006 245 L HN 0.611 nan 8.230 nan 0.000 0.454 246 Y N -2.254 117.861 120.300 -0.308 0.000 2.597 246 Y HA 0.600 5.142 4.550 -0.013 0.000 0.340 246 Y C -0.371 175.504 175.900 -0.040 0.000 1.097 246 Y CA -1.562 56.464 58.100 -0.124 0.000 1.037 246 Y CB 0.885 39.323 38.460 -0.037 0.000 1.305 246 Y HN -0.081 nan 8.280 nan 0.000 0.463 247 T N -0.287 114.314 114.554 0.079 0.000 2.932 247 T HA 0.819 5.163 4.350 -0.010 0.000 0.289 247 T C 0.448 175.245 174.700 0.162 0.000 1.039 247 T CA -0.120 61.989 62.100 0.015 0.000 1.024 247 T CB 1.069 69.949 68.868 0.020 0.000 1.090 247 T HN 2.330 nan 8.240 nan 0.000 0.496 248 G N 1.574 110.440 108.800 0.109 0.000 2.584 248 G HA2 -0.051 3.903 3.960 -0.010 0.000 0.229 248 G HA3 -0.051 3.903 3.960 -0.010 0.000 0.229 248 G C -0.261 174.773 174.900 0.224 0.000 1.320 248 G CA -0.285 44.906 45.100 0.151 0.000 0.891 248 G HN 1.249 nan 8.290 nan 0.000 0.573 249 S N -0.442 115.369 115.700 0.185 0.000 2.565 249 S HA 0.668 5.132 4.470 -0.010 0.000 0.290 249 S C 0.360 174.942 174.600 -0.030 0.000 1.150 249 S CA -0.576 57.670 58.200 0.076 0.000 1.058 249 S CB 1.533 64.701 63.200 -0.053 0.000 1.032 249 S HN 0.642 nan 8.310 nan 0.000 0.510 250 L N 2.298 123.375 121.223 -0.242 0.000 2.290 250 L HA 0.340 4.674 4.340 -0.010 0.000 0.284 250 L C -1.103 175.319 176.870 -0.746 0.000 1.078 250 L CA -0.217 54.307 54.840 -0.526 0.000 0.815 250 L CB 0.497 42.150 42.059 -0.677 0.000 1.162 250 L HN 0.662 nan 8.230 nan 0.000 0.435 251 W N 3.030 123.855 121.300 -0.792 0.000 2.529 251 W HA 0.424 5.077 4.660 -0.012 0.000 0.321 251 W C -0.731 175.123 176.519 -1.109 0.000 1.047 251 W CA -0.216 56.508 57.345 -1.035 0.000 1.216 251 W CB 1.137 29.626 29.460 -1.619 0.000 1.357 251 W HN 0.227 nan 8.180 nan 0.000 0.489 252 Y N 1.684 121.818 120.300 -0.277 0.000 2.341 252 Y HA 0.482 5.026 4.550 -0.010 0.000 0.337 252 Y C 0.546 176.625 175.900 0.297 0.000 1.014 252 Y CA -0.775 57.312 58.100 -0.021 0.000 1.111 252 Y CB 2.058 40.477 38.460 -0.068 0.000 1.194 252 Y HN 0.128 nan 8.280 nan 0.000 0.462 253 T N 5.825 120.696 114.554 0.528 0.000 2.823 253 T HA 0.433 4.777 4.350 -0.010 0.000 0.279 253 T C -2.823 172.041 174.700 0.274 0.000 0.998 253 T CA -2.545 59.822 62.100 0.446 0.000 0.994 253 T CB 0.870 69.959 68.868 0.369 0.000 0.960 253 T HN 0.295 nan 8.240 nan 0.000 0.448 254 P HA 0.240 nan 4.420 nan 0.000 0.271 254 P C -0.300 177.094 177.300 0.157 0.000 1.216 254 P CA -0.225 62.968 63.100 0.155 0.000 0.771 254 P CB 0.487 32.262 31.700 0.125 0.000 0.864 255 I N 3.842 124.506 120.570 0.156 0.000 2.505 255 I HA 0.057 4.221 4.170 -0.010 0.000 0.287 255 I C 2.215 178.419 176.117 0.145 0.000 1.104 255 I CA 0.071 61.484 61.300 0.187 0.000 1.387 255 I CB 0.278 38.417 38.000 0.231 0.000 1.404 255 I HN 0.435 nan 8.210 nan 0.000 0.528 256 R N 5.688 126.289 120.500 0.168 0.000 2.081 256 R HA -0.004 4.330 4.340 -0.010 0.000 0.235 256 R C 0.810 177.172 176.300 0.103 0.000 1.131 256 R CA 1.328 57.511 56.100 0.139 0.000 0.960 256 R CB 0.260 30.664 30.300 0.173 0.000 0.856 256 R HN 0.630 nan 8.270 nan 0.000 0.436 257 R N -0.358 120.236 120.500 0.156 0.000 2.643 257 R HA 0.128 4.462 4.340 -0.010 0.000 0.269 257 R C -1.572 174.785 176.300 0.095 0.000 1.037 257 R CA -0.547 55.583 56.100 0.050 0.000 0.894 257 R CB 1.650 31.893 30.300 -0.094 0.000 1.238 257 R HN 0.056 nan 8.270 nan 0.000 0.459 258 E N 4.221 124.305 120.200 -0.193 0.000 1.856 258 E HA 0.094 4.438 4.350 -0.010 0.000 0.263 258 E C -0.330 176.165 176.600 -0.175 0.000 1.137 258 E CA -0.022 55.980 56.400 -0.663 0.000 1.007 258 E CB 0.271 29.322 29.700 -1.081 0.000 1.117 258 E HN 0.453 nan 8.360 nan 0.000 0.438 259 W N 1.490 122.690 121.300 -0.167 0.000 4.502 259 W HA 0.192 4.847 4.660 -0.008 0.000 0.167 259 W C -0.185 176.300 176.519 -0.058 0.000 3.423 259 W CA -0.328 56.980 57.345 -0.062 0.000 1.274 259 W CB -0.714 28.695 29.460 -0.084 0.000 2.073 259 W HN 0.031 nan 8.180 nan 0.000 0.398 260 Y N 0.770 120.795 120.300 -0.457 0.000 2.220 260 Y HA 0.208 4.751 4.550 -0.011 0.000 0.347 260 Y C 0.039 175.856 175.900 -0.138 0.000 1.311 260 Y CA -0.011 57.851 58.100 -0.397 0.000 1.593 260 Y CB -0.122 37.944 38.460 -0.656 0.000 1.419 260 Y HN -0.137 nan 8.280 nan 0.000 0.614 261 Y N 0.824 121.307 120.300 0.305 0.000 2.632 261 Y HA 0.118 4.663 4.550 -0.008 0.000 0.336 261 Y C 0.377 176.411 175.900 0.222 0.000 1.237 261 Y CA -0.352 57.945 58.100 0.328 0.000 1.595 261 Y CB -0.251 38.426 38.460 0.363 0.000 1.508 261 Y HN 0.416 nan 8.280 nan 0.000 0.480 262 E N 3.007 123.403 120.200 0.327 0.000 2.259 262 E HA 0.478 4.822 4.350 -0.010 0.000 0.281 262 E C -0.800 175.945 176.600 0.241 0.000 1.027 262 E CA -0.572 55.989 56.400 0.270 0.000 0.838 262 E CB 0.883 30.837 29.700 0.423 0.000 1.066 262 E HN 0.425 nan 8.360 nan 0.000 0.401 263 V N 1.542 121.562 119.914 0.178 0.000 3.158 263 V HA 0.597 4.711 4.120 -0.010 0.000 0.311 263 V C -0.741 175.418 176.094 0.109 0.000 1.181 263 V CA -1.074 61.311 62.300 0.142 0.000 1.054 263 V CB 1.841 33.734 31.823 0.117 0.000 1.085 263 V HN 0.527 nan 8.190 nan 0.000 0.446 264 I N 1.992 122.610 120.570 0.080 0.000 2.389 264 I HA 0.513 4.677 4.170 -0.010 0.000 0.288 264 I C -0.401 175.721 176.117 0.009 0.000 0.999 264 I CA -0.574 60.768 61.300 0.069 0.000 1.129 264 I CB 1.443 39.493 38.000 0.083 0.000 1.288 264 I HN 0.593 nan 8.210 nan 0.000 0.444 265 I N 6.576 127.159 120.570 0.022 0.000 2.331 265 I HA 0.165 4.329 4.170 -0.010 0.000 0.292 265 I C 1.211 177.370 176.117 0.070 0.000 0.998 265 I CA -0.255 61.021 61.300 -0.040 0.000 1.267 265 I CB 1.643 39.592 38.000 -0.085 0.000 1.386 265 I HN 0.488 nan 8.210 nan 0.000 0.476 266 V N 2.808 122.726 119.914 0.007 0.000 3.621 266 V HA 0.389 4.503 4.120 -0.010 0.000 0.263 266 V C 0.602 176.742 176.094 0.076 0.000 1.272 266 V CA 0.162 62.508 62.300 0.078 0.000 1.080 266 V CB -0.061 31.774 31.823 0.019 0.000 0.816 266 V HN 0.854 nan 8.190 nan 0.000 0.451 267 R N -0.306 120.125 120.500 -0.115 0.000 2.634 267 R HA 0.666 5.000 4.340 -0.010 0.000 0.263 267 R C -2.473 173.581 176.300 -0.411 0.000 1.060 267 R CA -0.334 55.614 56.100 -0.253 0.000 0.898 267 R CB 2.676 32.682 30.300 -0.490 0.000 1.253 267 R HN 0.085 nan 8.270 nan 0.000 0.461 268 V N 2.474 122.099 119.914 -0.481 0.000 2.709 268 V HA 0.500 4.614 4.120 -0.010 0.000 0.308 268 V C -0.855 175.162 176.094 -0.128 0.000 1.062 268 V CA -0.786 61.309 62.300 -0.342 0.000 0.901 268 V CB 2.067 33.563 31.823 -0.546 0.000 1.003 268 V HN 0.782 nan 8.190 nan 0.000 0.425 269 E N 4.227 124.401 120.200 -0.044 0.000 2.272 269 E HA 0.590 4.934 4.350 -0.010 0.000 0.269 269 E C -1.533 175.056 176.600 -0.017 0.000 0.877 269 E CA -0.818 55.575 56.400 -0.013 0.000 0.755 269 E CB 2.717 32.444 29.700 0.045 0.000 1.192 269 E HN 0.408 nan 8.360 nan 0.000 0.422 270 I N 2.664 123.230 120.570 -0.007 0.000 2.362 270 I HA 0.213 4.377 4.170 -0.010 0.000 0.289 270 I C 0.084 176.221 176.117 0.033 0.000 0.994 270 I CA -0.821 60.486 61.300 0.012 0.000 1.158 270 I CB 0.762 38.763 38.000 0.002 0.000 1.315 270 I HN 0.590 nan 8.210 nan 0.000 0.451 271 N N 5.113 123.847 118.700 0.058 0.000 2.699 271 N HA -0.214 4.520 4.740 -0.010 0.000 0.256 271 N C 1.252 176.787 175.510 0.041 0.000 0.993 271 N CA 1.334 54.421 53.050 0.061 0.000 0.759 271 N CB -0.739 37.790 38.487 0.070 0.000 0.906 271 N HN 1.133 nan 8.380 nan 0.000 0.541 272 G N -1.245 107.574 108.800 0.032 0.000 2.284 272 G HA2 -0.396 3.558 3.960 -0.010 0.000 0.261 272 G HA3 -0.396 3.558 3.960 -0.010 0.000 0.261 272 G C 0.044 174.951 174.900 0.013 0.000 0.997 272 G CA 0.852 45.968 45.100 0.026 0.000 0.621 272 G HN 0.736 nan 8.290 nan 0.000 0.534 273 Q N 1.621 121.427 119.800 0.009 0.000 2.323 273 Q HA 0.489 4.823 4.340 -0.010 0.000 0.257 273 Q C 0.026 176.018 176.000 -0.013 0.000 1.022 273 Q CA -0.277 55.524 55.803 -0.002 0.000 0.919 273 Q CB 0.734 29.472 28.738 0.001 0.000 1.220 273 Q HN 0.316 nan 8.270 nan 0.000 0.427 274 D N 3.559 123.942 120.400 -0.028 0.000 2.493 274 D HA -0.082 4.551 4.640 -0.010 0.000 0.240 274 D C 0.515 176.809 176.300 -0.010 0.000 1.142 274 D CA 0.370 54.346 54.000 -0.041 0.000 0.872 274 D CB 0.788 41.549 40.800 -0.064 0.000 1.173 274 D HN 0.796 nan 8.370 nan 0.000 0.467 275 L N 3.136 124.369 121.223 0.017 0.000 2.362 275 L HA -0.073 4.261 4.340 -0.010 0.000 0.219 275 L C 1.224 178.127 176.870 0.055 0.000 1.134 275 L CA 0.471 55.343 54.840 0.053 0.000 0.807 275 L CB -0.409 41.722 42.059 0.120 0.000 0.927 275 L HN 0.639 nan 8.230 nan 0.000 0.447 276 K N -0.109 120.321 120.400 0.050 0.000 3.071 276 K HA -0.196 4.118 4.320 -0.010 0.000 0.265 276 K C -0.153 176.444 176.600 -0.004 0.000 1.060 276 K CA 0.628 56.924 56.287 0.015 0.000 0.767 276 K CB -1.552 30.943 32.500 -0.008 0.000 1.241 276 K HN 0.331 nan 8.250 nan 0.000 0.486 277 M N 0.602 120.205 119.600 0.004 0.000 2.409 277 M HA 0.147 4.621 4.480 -0.010 0.000 0.329 277 M C 0.416 176.564 176.300 -0.254 0.000 1.180 277 M CA -0.759 54.447 55.300 -0.156 0.000 1.053 277 M CB 0.895 33.334 32.600 -0.270 0.000 1.586 277 M HN -0.009 nan 8.290 nan 0.000 0.461 278 D N 1.668 121.929 120.400 -0.233 0.000 2.472 278 D HA -0.033 4.600 4.640 -0.010 0.000 0.248 278 D C 1.133 177.222 176.300 -0.351 0.000 1.174 278 D CA -0.114 53.761 54.000 -0.208 0.000 0.883 278 D CB 0.859 41.569 40.800 -0.150 0.000 1.149 278 D HN 0.843 nan 8.370 nan 0.000 0.488 279 c N 4.023 122.479 118.600 -0.239 0.000 2.401 279 c HA -0.091 4.473 4.570 -0.010 0.000 0.286 279 c C 2.095 176.102 174.090 -0.137 0.000 1.332 279 c CA 0.099 56.308 56.329 -0.200 0.000 1.795 279 c CB -0.667 41.887 42.510 0.073 0.000 1.922 279 c HN 0.627 nan 8.230 nan 0.000 0.520 280 K N 0.881 121.231 120.400 -0.082 0.000 2.211 280 K HA -0.123 4.191 4.320 -0.010 0.000 0.204 280 K C 2.082 178.702 176.600 0.032 0.000 1.047 280 K CA 1.523 57.837 56.287 0.045 0.000 0.935 280 K CB -0.188 32.355 32.500 0.071 0.000 0.728 280 K HN 0.609 nan 8.250 nan 0.000 0.452 281 E N -0.009 120.087 120.200 -0.173 0.000 2.208 281 E HA -0.142 4.202 4.350 -0.010 0.000 0.193 281 E C 1.707 178.287 176.600 -0.033 0.000 0.988 281 E CA 1.041 57.344 56.400 -0.161 0.000 0.828 281 E CB -0.089 29.435 29.700 -0.293 0.000 0.763 281 E HN 0.420 nan 8.360 nan 0.000 0.478 282 Y N 0.922 121.254 120.300 0.054 0.000 2.439 282 Y HA 0.004 4.548 4.550 -0.009 0.000 0.292 282 Y C 1.249 177.173 175.900 0.040 0.000 1.130 282 Y CA 0.534 58.654 58.100 0.033 0.000 1.254 282 Y CB -0.049 38.413 38.460 0.004 0.000 1.000 282 Y HN 0.026 nan 8.280 nan 0.000 0.554 283 N N -0.978 117.839 118.700 0.195 0.000 2.480 283 N HA 0.003 4.737 4.740 -0.010 0.000 0.281 283 N C -1.175 174.398 175.510 0.105 0.000 1.381 283 N CA -0.096 53.044 53.050 0.149 0.000 0.903 283 N CB 0.250 38.843 38.487 0.176 0.000 1.274 283 N HN 0.200 nan 8.380 nan 0.000 0.505 284 Y N 2.585 122.796 120.300 -0.148 0.000 2.369 284 Y HA 0.213 4.757 4.550 -0.010 0.000 0.337 284 Y C 0.579 176.260 175.900 -0.364 0.000 0.961 284 Y CA -1.157 56.648 58.100 -0.491 0.000 1.186 284 Y CB 0.659 38.850 38.460 -0.449 0.000 1.139 284 Y HN -0.002 nan 8.280 nan 0.000 0.494 285 D N 4.177 124.143 120.400 -0.724 0.000 2.349 285 D HA 0.091 4.725 4.640 -0.010 0.000 0.214 285 D C -0.485 175.767 176.300 -0.081 0.000 1.063 285 D CA 0.100 53.748 54.000 -0.586 0.000 0.847 285 D CB 0.213 40.776 40.800 -0.395 0.000 0.933 285 D HN 0.660 nan 8.370 nan 0.000 0.513 286 K N -1.940 118.416 120.400 -0.074 0.000 2.642 286 K HA 0.520 4.833 4.320 -0.010 0.000 0.290 286 K C -1.697 174.893 176.600 -0.017 0.000 1.006 286 K CA -0.832 55.480 56.287 0.042 0.000 0.869 286 K CB 1.160 33.705 32.500 0.076 0.000 1.499 286 K HN -0.185 nan 8.250 nan 0.000 0.403 287 S N 1.126 116.843 115.700 0.028 0.000 2.532 287 S HA 0.705 5.169 4.470 -0.010 0.000 0.299 287 S C -0.639 173.967 174.600 0.009 0.000 1.105 287 S CA -0.844 57.359 58.200 0.005 0.000 1.018 287 S CB 0.645 63.867 63.200 0.036 0.000 1.021 287 S HN 0.596 nan 8.310 nan 0.000 0.483 288 I N -0.767 119.790 120.570 -0.022 0.000 2.969 288 I HA 0.781 4.945 4.170 -0.010 0.000 0.307 288 I C -1.339 174.832 176.117 0.089 0.000 1.149 288 I CA -1.291 60.026 61.300 0.028 0.000 1.008 288 I CB 1.886 39.827 38.000 -0.098 0.000 1.232 288 I HN 0.276 nan 8.210 nan 0.000 0.435 289 V N 2.725 122.755 119.914 0.194 0.000 2.370 289 V HA 0.448 4.561 4.120 -0.010 0.000 0.279 289 V C -0.864 175.385 176.094 0.258 0.000 1.029 289 V CA 0.057 62.490 62.300 0.221 0.000 0.870 289 V CB 0.867 32.821 31.823 0.218 0.000 0.984 289 V HN 0.761 nan 8.190 nan 0.000 0.451 290 D N 2.820 123.324 120.400 0.173 0.000 2.386 290 D HA 0.236 4.870 4.640 -0.010 0.000 0.247 290 D C 1.020 177.372 176.300 0.087 0.000 1.336 290 D CA -0.060 54.017 54.000 0.127 0.000 0.976 290 D CB 1.960 42.803 40.800 0.072 0.000 1.257 290 D HN 0.476 nan 8.370 nan 0.000 0.570 291 S N 1.336 117.071 115.700 0.058 0.000 2.474 291 S HA -0.013 4.451 4.470 -0.010 0.000 0.235 291 S C 1.847 176.462 174.600 0.024 0.000 0.997 291 S CA 0.692 58.910 58.200 0.029 0.000 0.949 291 S CB 0.019 63.191 63.200 -0.046 0.000 0.766 291 S HN 0.417 nan 8.310 nan 0.000 0.517 292 G N 0.452 109.247 108.800 -0.008 0.000 2.920 292 G HA2 0.249 4.203 3.960 -0.010 0.000 0.208 292 G HA3 0.249 4.203 3.960 -0.010 0.000 0.208 292 G C 0.143 175.032 174.900 -0.017 0.000 1.159 292 G CA 0.080 45.153 45.100 -0.046 0.000 0.784 292 G HN 0.478 nan 8.290 nan 0.000 0.535 293 T N 0.051 114.614 114.554 0.016 0.000 2.797 293 T HA 0.374 4.718 4.350 -0.010 0.000 0.279 293 T C 1.251 175.978 174.700 0.045 0.000 0.991 293 T CA -0.361 61.751 62.100 0.020 0.000 0.979 293 T CB 1.964 70.838 68.868 0.011 0.000 0.943 293 T HN -0.048 nan 8.240 nan 0.000 0.444 294 T N 3.201 117.780 114.554 0.042 0.000 2.732 294 T HA -0.000 4.344 4.350 -0.010 0.000 0.261 294 T C 1.106 175.834 174.700 0.047 0.000 1.040 294 T CA 0.914 63.047 62.100 0.056 0.000 1.145 294 T CB -0.056 68.838 68.868 0.043 0.000 0.866 294 T HN 0.402 nan 8.240 nan 0.000 0.427 295 N N 1.262 119.974 118.700 0.020 0.000 2.445 295 N HA 0.337 5.071 4.740 -0.010 0.000 0.264 295 N C -0.699 174.812 175.510 0.002 0.000 1.227 295 N CA -0.704 52.345 53.050 -0.003 0.000 0.963 295 N CB 0.334 38.802 38.487 -0.031 0.000 1.188 295 N HN 0.090 nan 8.380 nan 0.000 0.491 296 L N 1.324 122.538 121.223 -0.015 0.000 2.315 296 L HA 0.258 4.592 4.340 -0.010 0.000 0.283 296 L C -0.202 176.659 176.870 -0.015 0.000 1.089 296 L CA 0.142 54.974 54.840 -0.012 0.000 0.833 296 L CB -0.204 41.840 42.059 -0.025 0.000 1.170 296 L HN 0.343 nan 8.230 nan 0.000 0.442 297 R N 6.190 126.684 120.500 -0.009 0.000 2.393 297 R HA 0.685 5.019 4.340 -0.010 0.000 0.310 297 R C -1.236 175.071 176.300 0.011 0.000 0.968 297 R CA -0.764 55.329 56.100 -0.012 0.000 0.867 297 R CB 1.384 31.656 30.300 -0.045 0.000 1.124 297 R HN 0.611 nan 8.270 nan 0.000 0.450 298 L N 3.642 124.902 121.223 0.061 0.000 2.354 298 L HA 0.523 4.857 4.340 -0.010 0.000 0.269 298 L C -2.335 174.588 176.870 0.088 0.000 1.005 298 L CA -2.760 52.142 54.840 0.104 0.000 0.819 298 L CB 2.204 44.381 42.059 0.196 0.000 1.311 298 L HN 0.274 nan 8.230 nan 0.000 0.423 299 P HA -0.019 nan 4.420 nan 0.000 0.267 299 P C 0.281 177.663 177.300 0.137 0.000 1.200 299 P CA -0.127 63.020 63.100 0.077 0.000 0.772 299 P CB 0.683 32.465 31.700 0.136 0.000 0.855 300 K N 3.289 123.753 120.400 0.107 0.000 2.052 300 K HA -0.294 4.020 4.320 -0.010 0.000 0.215 300 K C 1.799 178.509 176.600 0.183 0.000 1.053 300 K CA 2.247 58.612 56.287 0.131 0.000 0.934 300 K CB -0.229 32.328 32.500 0.094 0.000 0.717 300 K HN 0.273 nan 8.250 nan 0.000 0.450 301 K N 0.090 120.576 120.400 0.143 0.000 2.097 301 K HA -0.105 4.209 4.320 -0.010 0.000 0.206 301 K C 1.833 178.499 176.600 0.110 0.000 1.049 301 K CA 1.384 57.731 56.287 0.100 0.000 0.933 301 K CB 0.145 32.671 32.500 0.044 0.000 0.717 301 K HN 0.066 nan 8.250 nan 0.000 0.442 302 V N 0.861 120.864 119.914 0.148 0.000 2.488 302 V HA -0.163 3.951 4.120 -0.010 0.000 0.246 302 V C 1.923 178.109 176.094 0.154 0.000 1.046 302 V CA 1.475 63.874 62.300 0.165 0.000 1.053 302 V CB -0.584 31.377 31.823 0.230 0.000 0.679 302 V HN 0.322 nan 8.190 nan 0.000 0.458 303 F N 1.605 121.586 119.950 0.052 0.000 2.095 303 F HA -0.214 4.307 4.527 -0.011 0.000 0.298 303 F C 2.389 178.214 175.800 0.042 0.000 1.104 303 F CA 2.253 60.280 58.000 0.046 0.000 1.232 303 F CB -0.133 38.895 39.000 0.046 0.000 0.987 303 F HN 0.176 nan 8.300 nan 0.000 0.475 304 E N 0.335 120.601 120.200 0.110 0.000 2.085 304 E HA -0.221 4.123 4.350 -0.010 0.000 0.194 304 E C 2.344 178.874 176.600 -0.118 0.000 0.994 304 E CA 1.146 57.533 56.400 -0.022 0.000 0.801 304 E CB -0.473 29.279 29.700 0.086 0.000 0.743 304 E HN 0.528 nan 8.360 nan 0.000 0.453 305 A N 1.260 124.049 122.820 -0.052 0.000 1.972 305 A HA -0.087 4.227 4.320 -0.010 0.000 0.219 305 A C 2.327 179.853 177.584 -0.097 0.000 1.169 305 A CA 1.592 53.597 52.037 -0.054 0.000 0.635 305 A CB -0.531 18.470 19.000 0.001 0.000 0.810 305 A HN 0.295 nan 8.150 nan 0.000 0.446 306 A N -0.572 122.171 122.820 -0.128 0.000 1.855 306 A HA 0.036 4.350 4.320 -0.010 0.000 0.215 306 A C 2.214 179.664 177.584 -0.223 0.000 1.191 306 A CA 1.658 53.604 52.037 -0.152 0.000 0.613 306 A CB -0.974 17.938 19.000 -0.146 0.000 0.829 306 A HN 0.361 nan 8.150 nan 0.000 0.442 307 V N 0.541 120.221 119.914 -0.389 0.000 2.343 307 V HA -0.289 3.825 4.120 -0.010 0.000 0.247 307 V C 2.554 178.378 176.094 -0.450 0.000 1.051 307 V CA 2.400 64.419 62.300 -0.467 0.000 1.036 307 V CB -0.682 30.754 31.823 -0.645 0.000 0.654 307 V HN 0.661 nan 8.190 nan 0.000 0.451 308 K N -0.121 120.085 120.400 -0.324 0.000 2.044 308 K HA -0.256 4.058 4.320 -0.010 0.000 0.210 308 K C 2.495 178.974 176.600 -0.202 0.000 1.049 308 K CA 2.062 58.199 56.287 -0.250 0.000 0.927 308 K CB -0.369 32.037 32.500 -0.156 0.000 0.713 308 K HN 0.418 nan 8.250 nan 0.000 0.443 309 S N 0.320 115.931 115.700 -0.148 0.000 2.383 309 S HA -0.072 4.392 4.470 -0.010 0.000 0.227 309 S C 1.892 176.456 174.600 -0.059 0.000 1.026 309 S CA 1.067 59.216 58.200 -0.084 0.000 0.981 309 S CB -0.184 62.984 63.200 -0.054 0.000 0.818 309 S HN 0.337 nan 8.310 nan 0.000 0.472 310 I N 0.804 121.323 120.570 -0.085 0.000 2.353 310 I HA -0.094 4.069 4.170 -0.010 0.000 0.248 310 I C 2.515 178.633 176.117 0.001 0.000 1.119 310 I CA 0.936 62.261 61.300 0.042 0.000 1.417 310 I CB -0.238 37.844 38.000 0.136 0.000 1.078 310 I HN 0.196 nan 8.210 nan 0.000 0.421 311 K N 1.072 121.264 120.400 -0.346 0.000 2.063 311 K HA -0.163 4.151 4.320 -0.010 0.000 0.208 311 K C 2.288 178.849 176.600 -0.065 0.000 1.048 311 K CA 1.588 57.666 56.287 -0.348 0.000 0.928 311 K CB -0.249 31.895 32.500 -0.593 0.000 0.713 311 K HN 0.322 nan 8.250 nan 0.000 0.442 312 A N 1.433 124.206 122.820 -0.078 0.000 1.855 312 A HA -0.093 4.221 4.320 -0.010 0.000 0.215 312 A C 2.378 179.966 177.584 0.007 0.000 1.191 312 A CA 1.782 53.800 52.037 -0.033 0.000 0.613 312 A CB -0.759 18.216 19.000 -0.042 0.000 0.829 312 A HN 0.328 nan 8.150 nan 0.000 0.442 313 A N 0.115 122.953 122.820 0.032 0.000 1.978 313 A HA -0.057 4.257 4.320 -0.010 0.000 0.220 313 A C 2.121 179.728 177.584 0.038 0.000 1.170 313 A CA 2.113 54.181 52.037 0.051 0.000 0.636 313 A CB -0.708 18.349 19.000 0.096 0.000 0.810 313 A HN 1.101 nan 8.150 nan 0.000 0.448 314 S N -0.333 115.408 115.700 0.067 0.000 2.573 314 S HA 0.160 4.624 4.470 -0.010 0.000 0.244 314 S C 1.378 176.001 174.600 0.039 0.000 0.984 314 S CA 0.580 58.779 58.200 -0.002 0.000 1.001 314 S CB -0.352 62.815 63.200 -0.056 0.000 0.788 314 S HN 0.755 nan 8.310 nan 0.000 0.456 315 S N 2.203 117.917 115.700 0.024 0.000 2.365 315 S HA -0.177 4.287 4.470 -0.010 0.000 0.225 315 S C 1.356 175.932 174.600 -0.039 0.000 1.039 315 S CA 1.448 59.651 58.200 0.006 0.000 1.033 315 S CB -2.139 61.056 63.200 -0.009 0.000 0.887 315 S HN 0.881 nan 8.310 nan 0.000 0.447 316 T N 1.513 116.034 114.554 -0.055 0.000 2.642 316 T HA 0.189 4.533 4.350 -0.010 0.000 0.258 316 T C -0.227 174.401 174.700 -0.121 0.000 1.022 316 T CA 0.231 62.286 62.100 -0.075 0.000 1.266 316 T CB -1.138 67.689 68.868 -0.070 0.000 0.987 316 T HN 0.609 nan 8.240 nan 0.000 0.518 317 E N 1.583 121.701 120.200 -0.138 0.000 7.284 317 E HA -0.148 4.195 4.350 -0.010 0.000 0.335 317 E C -0.322 176.024 176.600 -0.422 0.000 0.856 317 E CA 0.392 56.656 56.400 -0.226 0.000 1.267 317 E CB -0.106 29.476 29.700 -0.196 0.000 0.931 317 E HN 0.803 nan 8.360 nan 0.000 0.275 318 K N 1.781 121.948 120.400 -0.389 0.000 2.267 318 K HA 0.740 5.054 4.320 -0.010 0.000 0.236 318 K C -0.227 175.996 176.600 -0.628 0.000 1.030 318 K CA -0.643 55.411 56.287 -0.388 0.000 0.930 318 K CB 0.769 33.254 32.500 -0.025 0.000 1.182 318 K HN 0.160 nan 8.250 nan 0.000 0.474 319 F N 0.025 120.053 119.950 0.131 0.000 2.631 319 F HA 0.407 4.929 4.527 -0.009 0.000 0.328 319 F C -2.089 173.777 175.800 0.110 0.000 1.067 319 F CA -2.560 55.416 58.000 -0.040 0.000 0.969 319 F CB 0.379 39.131 39.000 -0.413 0.000 1.332 319 F HN 0.236 nan 8.300 nan 0.000 0.490 320 P HA 0.132 nan 4.420 nan 0.000 0.275 320 P C 0.150 177.652 177.300 0.337 0.000 1.227 320 P CA -0.230 63.004 63.100 0.224 0.000 0.781 320 P CB 0.567 32.349 31.700 0.136 0.000 0.906 321 D N 1.619 122.234 120.400 0.358 0.000 2.351 321 D HA -0.116 4.518 4.640 -0.010 0.000 0.216 321 D C 1.675 178.162 176.300 0.312 0.000 0.968 321 D CA 1.068 55.331 54.000 0.439 0.000 0.899 321 D CB -0.857 40.124 40.800 0.300 0.000 0.907 321 D HN 0.525 nan 8.370 nan 0.000 0.514 322 G N 0.185 109.119 108.800 0.224 0.000 2.443 322 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.219 322 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.219 322 G C 1.255 176.254 174.900 0.165 0.000 1.131 322 G CA 0.449 45.650 45.100 0.169 0.000 0.775 322 G HN 0.348 nan 8.290 nan 0.000 0.547 323 F N 0.161 120.098 119.950 -0.020 0.000 2.149 323 F HA 0.092 4.612 4.527 -0.012 0.000 0.294 323 F C 2.199 177.908 175.800 -0.152 0.000 1.095 323 F CA 0.785 58.682 58.000 -0.171 0.000 1.276 323 F CB -0.318 38.434 39.000 -0.413 0.000 1.023 323 F HN 0.183 nan 8.300 nan 0.000 0.480 324 W N 0.777 121.935 121.300 -0.237 0.000 2.421 324 W HA -0.043 4.612 4.660 -0.009 0.000 0.270 324 W C 1.696 178.240 176.519 0.042 0.000 1.233 324 W CA 0.468 57.570 57.345 -0.404 0.000 1.226 324 W CB -0.413 28.945 29.460 -0.172 0.000 1.121 324 W HN 0.012 nan 8.180 nan 0.000 0.579 325 L N 0.404 121.792 121.223 0.276 0.000 2.612 325 L HA 0.258 4.592 4.340 -0.010 0.000 0.230 325 L C 1.892 178.873 176.870 0.184 0.000 1.140 325 L CA 0.608 55.606 54.840 0.265 0.000 0.896 325 L CB -0.860 41.314 42.059 0.192 0.000 1.065 325 L HN 0.258 nan 8.230 nan 0.000 0.447 326 G N 0.045 108.937 108.800 0.153 0.000 2.168 326 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.263 326 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.263 326 G C 0.717 175.662 174.900 0.074 0.000 0.977 326 G CA 0.809 45.970 45.100 0.102 0.000 0.659 326 G HN 0.476 nan 8.290 nan 0.000 0.533 327 E N -0.256 119.992 120.200 0.081 0.000 2.033 327 E HA 0.093 4.437 4.350 -0.010 0.000 0.194 327 E C 1.361 178.010 176.600 0.082 0.000 0.960 327 E CA 0.282 56.727 56.400 0.076 0.000 0.842 327 E CB -0.044 29.703 29.700 0.079 0.000 0.816 327 E HN 0.584 nan 8.360 nan 0.000 0.468 328 Q N 1.264 121.125 119.800 0.101 0.000 2.454 328 Q HA 0.152 4.486 4.340 -0.010 0.000 0.247 328 Q C -0.864 175.227 176.000 0.151 0.000 1.028 328 Q CA -0.506 55.360 55.803 0.105 0.000 0.910 328 Q CB 0.476 29.278 28.738 0.107 0.000 1.276 328 Q HN 0.065 nan 8.270 nan 0.000 0.489 329 L N 0.631 121.916 121.223 0.103 0.000 2.332 329 L HA 0.794 5.128 4.340 -0.010 0.000 0.269 329 L C -0.730 176.138 176.870 -0.002 0.000 1.016 329 L CA -0.869 54.036 54.840 0.109 0.000 0.809 329 L CB 1.008 43.096 42.059 0.047 0.000 1.280 329 L HN 0.358 nan 8.230 nan 0.000 0.447 330 V N 0.345 120.212 119.914 -0.079 0.000 2.604 330 V HA 0.695 4.809 4.120 -0.010 0.000 0.305 330 V C -1.050 174.843 176.094 -0.336 0.000 1.043 330 V CA -0.223 61.866 62.300 -0.351 0.000 0.888 330 V CB 1.559 32.922 31.823 -0.766 0.000 0.995 330 V HN 1.040 nan 8.190 nan 0.000 0.429 331 c N 6.951 125.261 118.600 -0.484 0.000 2.441 331 c HA 0.685 5.249 4.570 -0.010 0.000 0.318 331 c C -0.087 173.710 174.090 -0.489 0.000 1.222 331 c CA -0.984 55.143 56.329 -0.336 0.000 1.474 331 c CB 0.844 43.234 42.510 -0.201 0.000 2.125 331 c HN 0.966 nan 8.230 nan 0.000 0.479 332 W N 0.579 121.868 121.300 -0.017 0.000 3.057 332 W HA 0.534 5.186 4.660 -0.013 0.000 0.517 332 W C -0.273 176.228 176.519 -0.031 0.000 1.448 332 W CA -0.513 56.821 57.345 -0.019 0.000 1.218 332 W CB 0.341 29.792 29.460 -0.015 0.000 2.655 332 W HN 0.401 nan 8.180 nan 0.000 0.703 333 Q N -0.403 119.546 119.800 0.250 0.000 2.284 333 Q HA 0.396 4.730 4.340 -0.010 0.000 0.269 333 Q C -0.735 175.326 176.000 0.102 0.000 1.026 333 Q CA -0.475 55.401 55.803 0.122 0.000 0.831 333 Q CB 2.459 31.239 28.738 0.070 0.000 1.322 333 Q HN 0.561 nan 8.270 nan 0.000 0.419 334 A N 1.598 124.466 122.820 0.080 0.000 2.018 334 A HA -0.085 4.229 4.320 -0.010 0.000 0.263 334 A C 0.974 178.601 177.584 0.072 0.000 1.361 334 A CA 1.182 53.260 52.037 0.068 0.000 0.737 334 A CB -2.010 17.018 19.000 0.048 0.000 1.189 334 A HN 1.625 nan 8.150 nan 0.000 0.304 335 G N 1.034 109.890 108.800 0.093 0.000 2.283 335 G HA2 -0.118 3.836 3.960 -0.010 0.000 0.280 335 G HA3 -0.118 3.836 3.960 -0.010 0.000 0.280 335 G C 1.042 175.952 174.900 0.017 0.000 1.029 335 G CA 1.498 46.648 45.100 0.085 0.000 0.840 335 G HN 2.547 nan 8.290 nan 0.000 0.505 336 T N -3.363 111.181 114.554 -0.016 0.000 3.069 336 T HA 0.301 4.644 4.350 -0.010 0.000 0.252 336 T C 1.085 175.549 174.700 -0.393 0.000 1.053 336 T CA 0.736 62.780 62.100 -0.093 0.000 0.964 336 T CB 0.363 69.248 68.868 0.029 0.000 1.005 336 T HN 0.374 nan 8.240 nan 0.000 0.532 337 T N 5.941 120.157 114.554 -0.563 0.000 2.778 337 T HA 0.131 4.475 4.350 -0.010 0.000 0.282 337 T C -2.079 171.901 174.700 -1.199 0.000 0.983 337 T CA -0.521 60.785 62.100 -1.324 0.000 1.193 337 T CB 0.545 68.519 68.868 -1.490 0.000 0.938 337 T HN 0.266 nan 8.240 nan 0.000 0.523 338 P HA 0.101 nan 4.420 nan 0.000 0.220 338 P C 0.345 177.456 177.300 -0.315 0.000 1.806 338 P CA -0.369 62.399 63.100 -0.553 0.000 0.976 338 P CB -0.276 31.173 31.700 -0.418 0.000 1.952 339 W N 1.259 122.466 121.300 -0.154 0.000 2.290 339 W HA -0.248 4.406 4.660 -0.011 0.000 0.318 339 W C 1.944 178.500 176.519 0.062 0.000 1.248 339 W CA 0.825 58.161 57.345 -0.015 0.000 1.263 339 W CB -1.401 28.008 29.460 -0.085 0.000 1.147 339 W HN 0.182 nan 8.180 nan 0.000 0.494 340 N N 0.408 119.220 118.700 0.187 0.000 2.334 340 N HA -0.170 4.564 4.740 -0.010 0.000 0.187 340 N C 1.410 176.947 175.510 0.044 0.000 1.016 340 N CA 1.551 54.647 53.050 0.077 0.000 0.879 340 N CB -0.716 37.737 38.487 -0.056 0.000 0.965 340 N HN 0.290 nan 8.380 nan 0.000 0.438 341 I N -0.462 120.096 120.570 -0.019 0.000 2.546 341 I HA -0.106 4.058 4.170 -0.010 0.000 0.255 341 I C 0.034 176.069 176.117 -0.137 0.000 1.163 341 I CA 0.409 61.621 61.300 -0.146 0.000 1.457 341 I CB -0.168 37.649 38.000 -0.305 0.000 1.092 341 I HN -0.115 nan 8.210 nan 0.000 0.434 342 F N 2.902 122.966 119.950 0.189 0.000 2.396 342 F HA 0.311 4.834 4.527 -0.007 0.000 0.343 342 F C -1.794 174.168 175.800 0.270 0.000 1.104 342 F CA -2.745 55.431 58.000 0.292 0.000 1.161 342 F CB -0.011 39.192 39.000 0.339 0.000 1.146 342 F HN -0.184 nan 8.300 nan 0.000 0.522 343 P HA 0.189 nan 4.420 nan 0.000 0.276 343 P C -0.685 176.835 177.300 0.366 0.000 1.252 343 P CA -0.286 63.003 63.100 0.315 0.000 0.802 343 P CB 1.547 33.387 31.700 0.234 0.000 1.035 344 V N -0.911 119.147 119.914 0.241 0.000 2.904 344 V HA 0.520 4.634 4.120 -0.010 0.000 0.305 344 V C 0.035 176.227 176.094 0.162 0.000 1.067 344 V CA -0.608 61.824 62.300 0.221 0.000 1.044 344 V CB 0.445 32.348 31.823 0.133 0.000 1.050 344 V HN 0.298 nan 8.190 nan 0.000 0.475 345 I N 2.391 123.044 120.570 0.137 0.000 2.447 345 I HA 0.438 4.602 4.170 -0.010 0.000 0.287 345 I C -0.193 175.909 176.117 -0.024 0.000 1.023 345 I CA -0.191 61.130 61.300 0.034 0.000 1.083 345 I CB 2.022 40.017 38.000 -0.007 0.000 1.245 345 I HN 0.664 nan 8.210 nan 0.000 0.434 346 S N 7.085 122.733 115.700 -0.087 0.000 2.474 346 S HA 0.558 5.022 4.470 -0.010 0.000 0.321 346 S C -0.325 174.119 174.600 -0.260 0.000 1.080 346 S CA -0.586 57.485 58.200 -0.215 0.000 1.106 346 S CB 0.931 63.959 63.200 -0.287 0.000 0.984 346 S HN 0.364 nan 8.310 nan 0.000 0.464 347 L N 4.100 125.111 121.223 -0.354 0.000 2.257 347 L HA 0.416 4.750 4.340 -0.010 0.000 0.290 347 L C -1.052 175.497 176.870 -0.535 0.000 1.044 347 L CA -0.678 53.935 54.840 -0.378 0.000 0.810 347 L CB 0.328 42.163 42.059 -0.374 0.000 1.193 347 L HN 0.618 nan 8.230 nan 0.000 0.425 348 Y N 4.255 124.259 120.300 -0.492 0.000 2.365 348 Y HA 0.394 4.939 4.550 -0.009 0.000 0.340 348 Y C 0.186 175.763 175.900 -0.539 0.000 1.016 348 Y CA -0.243 57.540 58.100 -0.527 0.000 1.196 348 Y CB 0.808 39.019 38.460 -0.414 0.000 1.167 348 Y HN 0.380 nan 8.280 nan 0.000 0.509 349 L N 4.414 125.226 121.223 -0.685 0.000 2.325 349 L HA 0.451 4.785 4.340 -0.010 0.000 0.278 349 L C 0.195 176.828 176.870 -0.394 0.000 1.023 349 L CA -1.002 53.472 54.840 -0.610 0.000 0.811 349 L CB 1.505 43.024 42.059 -0.899 0.000 1.249 349 L HN 0.622 nan 8.230 nan 0.000 0.431 350 M N 1.856 121.379 119.600 -0.128 0.000 2.261 350 M HA 0.133 4.607 4.480 -0.010 0.000 0.350 350 M C 0.570 176.956 176.300 0.143 0.000 1.343 350 M CA 0.344 55.657 55.300 0.022 0.000 1.003 350 M CB 0.515 33.151 32.600 0.061 0.000 1.848 350 M HN 0.727 nan 8.290 nan 0.000 0.456 351 G N 3.663 112.599 108.800 0.227 0.000 2.588 351 G HA2 0.165 4.119 3.960 -0.010 0.000 0.281 351 G HA3 0.165 4.119 3.960 -0.010 0.000 0.281 351 G C 0.100 175.165 174.900 0.274 0.000 1.236 351 G CA -0.460 44.868 45.100 0.381 0.000 0.969 351 G HN 0.920 nan 8.290 nan 0.000 0.504 352 E N -1.532 118.831 120.200 0.271 0.000 2.274 352 E HA -0.032 4.312 4.350 -0.010 0.000 0.194 352 E C 0.399 177.077 176.600 0.131 0.000 0.996 352 E CA 0.340 56.844 56.400 0.173 0.000 0.840 352 E CB 0.170 29.951 29.700 0.135 0.000 0.772 352 E HN 0.091 nan 8.360 nan 0.000 0.491 353 V N 1.984 121.988 119.914 0.149 0.000 2.383 353 V HA 0.006 4.120 4.120 -0.010 0.000 0.275 353 V C 1.171 177.330 176.094 0.109 0.000 1.036 353 V CA -0.224 62.144 62.300 0.113 0.000 0.889 353 V CB 1.337 33.228 31.823 0.114 0.000 0.985 353 V HN 0.178 nan 8.190 nan 0.000 0.459 354 T N 4.395 118.998 114.554 0.082 0.000 2.212 354 T HA -0.316 4.028 4.350 -0.010 0.000 0.200 354 T C 1.389 176.134 174.700 0.076 0.000 1.643 354 T CA 2.712 64.854 62.100 0.070 0.000 1.063 354 T CB -0.453 68.446 68.868 0.052 0.000 0.833 354 T HN 0.956 nan 8.240 nan 0.000 0.418 355 N N 2.486 121.227 118.700 0.069 0.000 2.421 355 N HA 0.036 4.770 4.740 -0.010 0.000 0.201 355 N C 0.258 175.819 175.510 0.085 0.000 1.198 355 N CA 0.138 53.227 53.050 0.065 0.000 0.838 355 N CB -0.240 38.277 38.487 0.049 0.000 1.011 355 N HN 0.603 nan 8.380 nan 0.000 0.463 356 Q N -0.041 119.828 119.800 0.114 0.000 2.248 356 Q HA 0.569 4.903 4.340 -0.010 0.000 0.263 356 Q C -0.402 175.702 176.000 0.173 0.000 1.007 356 Q CA -0.727 55.167 55.803 0.152 0.000 0.877 356 Q CB 1.870 30.723 28.738 0.191 0.000 1.315 356 Q HN 0.409 nan 8.270 nan 0.000 0.454 357 S N 0.240 116.059 115.700 0.198 0.000 2.688 357 S HA 0.823 5.287 4.470 -0.010 0.000 0.275 357 S C -1.310 173.413 174.600 0.206 0.000 1.175 357 S CA -0.846 57.455 58.200 0.169 0.000 0.818 357 S CB 1.186 64.445 63.200 0.099 0.000 1.157 357 S HN 0.592 nan 8.310 nan 0.000 0.482 358 F N -1.057 118.848 119.950 -0.075 0.000 2.645 358 F HA 0.865 5.385 4.527 -0.011 0.000 0.310 358 F C -0.761 174.772 175.800 -0.445 0.000 1.102 358 F CA -1.199 56.607 58.000 -0.324 0.000 0.952 358 F CB 1.409 39.965 39.000 -0.739 0.000 1.326 358 F HN 0.963 nan 8.300 nan 0.000 0.456 359 R N 3.041 123.202 120.500 -0.565 0.000 2.711 359 R HA 0.835 5.169 4.340 -0.010 0.000 0.284 359 R C -1.262 174.699 176.300 -0.565 0.000 0.968 359 R CA -0.890 54.644 56.100 -0.944 0.000 0.924 359 R CB 2.407 31.722 30.300 -1.642 0.000 1.162 359 R HN 1.009 nan 8.270 nan 0.000 0.465 360 I N -0.468 119.725 120.570 -0.629 0.000 2.404 360 I HA 0.471 4.635 4.170 -0.010 0.000 0.293 360 I C -1.141 174.818 176.117 -0.264 0.000 0.992 360 I CA -0.699 60.286 61.300 -0.525 0.000 1.149 360 I CB 2.446 39.825 38.000 -1.035 0.000 1.315 360 I HN 0.521 nan 8.210 nan 0.000 0.446 361 T N 7.948 122.507 114.554 0.008 0.000 2.786 361 T HA 0.560 4.904 4.350 -0.010 0.000 0.283 361 T C -0.089 174.716 174.700 0.176 0.000 0.992 361 T CA -0.414 61.708 62.100 0.038 0.000 0.954 361 T CB 1.185 70.041 68.868 -0.021 0.000 0.934 361 T HN 0.649 nan 8.240 nan 0.000 0.440 362 I N 1.617 122.277 120.570 0.151 0.000 2.562 362 I HA 0.677 4.841 4.170 -0.010 0.000 0.301 362 I C -0.765 175.433 176.117 0.133 0.000 1.003 362 I CA -1.195 60.182 61.300 0.128 0.000 1.127 362 I CB 1.145 39.252 38.000 0.179 0.000 1.304 362 I HN 0.425 nan 8.210 nan 0.000 0.446 363 L N 4.858 126.103 121.223 0.037 0.000 2.431 363 L HA 0.462 4.796 4.340 -0.010 0.000 0.260 363 L C -1.585 175.159 176.870 -0.209 0.000 1.098 363 L CA -1.682 53.150 54.840 -0.014 0.000 0.800 363 L CB 0.619 42.627 42.059 -0.086 0.000 1.210 363 L HN 0.411 nan 8.230 nan 0.000 0.465 364 P HA -0.148 nan 4.420 nan 0.000 0.219 364 P C 1.017 177.926 177.300 -0.652 0.000 1.146 364 P CA 0.962 63.533 63.100 -0.881 0.000 0.808 364 P CB 0.190 31.784 31.700 -0.178 0.000 0.779 365 Q N -0.781 118.636 119.800 -0.638 0.000 2.368 365 Q HA -0.168 4.166 4.340 -0.010 0.000 0.210 365 Q C 2.059 177.843 176.000 -0.361 0.000 0.982 365 Q CA 1.424 56.772 55.803 -0.758 0.000 0.884 365 Q CB -0.505 27.735 28.738 -0.830 0.000 0.933 365 Q HN 0.455 nan 8.270 nan 0.000 0.460 366 Q N -1.624 118.009 119.800 -0.278 0.000 2.304 366 Q HA -0.034 4.300 4.340 -0.010 0.000 0.204 366 Q C 1.074 177.055 176.000 -0.032 0.000 0.936 366 Q CA 0.858 56.596 55.803 -0.109 0.000 0.878 366 Q CB 0.157 28.868 28.738 -0.045 0.000 0.983 366 Q HN 0.657 nan 8.270 nan 0.000 0.516 367 Y N -1.090 119.193 120.300 -0.029 0.000 2.466 367 Y HA 0.396 4.941 4.550 -0.009 0.000 0.272 367 Y C 0.039 175.912 175.900 -0.044 0.000 1.169 367 Y CA -0.268 57.794 58.100 -0.064 0.000 1.285 367 Y CB 0.059 38.466 38.460 -0.088 0.000 1.078 367 Y HN -0.169 nan 8.280 nan 0.000 0.523 368 L N 4.442 125.596 121.223 -0.115 0.000 2.301 368 L HA 0.466 4.800 4.340 -0.010 0.000 0.278 368 L C -0.324 176.631 176.870 0.141 0.000 1.022 368 L CA -0.895 53.958 54.840 0.022 0.000 0.854 368 L CB 1.074 43.027 42.059 -0.176 0.000 1.226 368 L HN 0.220 nan 8.230 nan 0.000 0.429 369 R N 3.668 124.294 120.500 0.211 0.000 2.474 369 R HA 0.677 5.011 4.340 -0.010 0.000 0.295 369 R C -2.750 173.741 176.300 0.318 0.000 0.980 369 R CA -1.639 54.602 56.100 0.234 0.000 0.934 369 R CB 1.210 31.588 30.300 0.130 0.000 1.101 369 R HN 0.150 nan 8.270 nan 0.000 0.469 382 Y N 0.842 121.191 120.300 0.081 0.000 2.545 382 Y HA 0.704 5.246 4.550 -0.013 0.000 0.348 382 Y C 0.129 176.121 175.900 0.153 0.000 1.002 382 Y CA -0.959 57.215 58.100 0.124 0.000 1.039 382 Y CB 1.388 39.942 38.460 0.157 0.000 1.271 382 Y HN 0.410 nan 8.280 nan 0.000 0.467 383 K N 1.216 121.807 120.400 0.317 0.000 2.259 383 K HA 0.360 4.674 4.320 -0.010 0.000 0.249 383 K C -1.470 175.270 176.600 0.234 0.000 0.942 383 K CA -0.989 55.448 56.287 0.250 0.000 0.816 383 K CB 1.881 34.467 32.500 0.143 0.000 1.155 383 K HN 0.525 nan 8.250 nan 0.000 0.428 384 F N 2.172 122.039 119.950 -0.139 0.000 2.487 384 F HA 0.118 4.640 4.527 -0.009 0.000 0.364 384 F C 0.573 176.353 175.800 -0.034 0.000 1.126 384 F CA -0.585 57.269 58.000 -0.243 0.000 1.135 384 F CB 0.243 38.776 39.000 -0.777 0.000 1.127 384 F HN 0.628 nan 8.300 nan 0.000 0.559 385 A N 7.726 130.407 122.820 -0.231 0.000 2.476 385 A HA 0.348 4.662 4.320 -0.010 0.000 0.263 385 A C 0.248 177.641 177.584 -0.318 0.000 1.342 385 A CA -0.148 51.782 52.037 -0.178 0.000 0.926 385 A CB -1.147 17.837 19.000 -0.028 0.000 1.019 385 A HN 0.607 nan 8.150 nan 0.000 0.515 386 I N 1.263 121.397 120.570 -0.727 0.000 2.389 386 I HA 0.358 4.522 4.170 -0.010 0.000 0.288 386 I C -0.010 176.079 176.117 -0.046 0.000 0.999 386 I CA -0.328 60.689 61.300 -0.473 0.000 1.129 386 I CB 2.113 39.692 38.000 -0.701 0.000 1.288 386 I HN 0.299 nan 8.210 nan 0.000 0.444 387 S N 4.414 120.154 115.700 0.066 0.000 2.661 387 S HA 0.506 4.970 4.470 -0.010 0.000 0.285 387 S C -0.852 173.538 174.600 -0.349 0.000 1.138 387 S CA -0.906 57.252 58.200 -0.069 0.000 0.855 387 S CB 2.090 65.231 63.200 -0.098 0.000 1.136 387 S HN 0.638 nan 8.310 nan 0.000 0.484 388 Q N 0.289 119.596 119.800 -0.823 0.000 2.306 388 Q HA 0.595 4.929 4.340 -0.010 0.000 0.241 388 Q C -0.800 175.028 176.000 -0.287 0.000 0.948 388 Q CA -0.312 55.066 55.803 -0.709 0.000 0.886 388 Q CB 1.159 29.391 28.738 -0.843 0.000 1.227 388 Q HN 0.761 nan 8.270 nan 0.000 0.457 389 S N 0.899 116.496 115.700 -0.171 0.000 2.541 389 S HA 0.429 4.893 4.470 -0.010 0.000 0.280 389 S C -0.706 173.824 174.600 -0.116 0.000 1.112 389 S CA -0.621 57.505 58.200 -0.124 0.000 0.925 389 S CB 1.767 64.906 63.200 -0.102 0.000 1.067 389 S HN 0.618 nan 8.310 nan 0.000 0.479 390 S N 1.750 117.376 115.700 -0.123 0.000 2.578 390 S HA 0.143 4.607 4.470 -0.010 0.000 0.231 390 S C 0.670 175.153 174.600 -0.195 0.000 0.994 390 S CA 0.148 58.264 58.200 -0.140 0.000 0.956 390 S CB 0.507 63.653 63.200 -0.091 0.000 0.870 390 S HN 0.884 nan 8.310 nan 0.000 0.494 391 T N -0.913 113.525 114.554 -0.192 0.000 3.339 391 T HA 0.599 4.943 4.350 -0.010 0.000 0.292 391 T C 0.693 175.246 174.700 -0.245 0.000 1.012 391 T CA 0.003 61.975 62.100 -0.214 0.000 0.937 391 T CB 0.422 69.189 68.868 -0.169 0.000 1.164 391 T HN 0.521 nan 8.240 nan 0.000 0.509 392 G N 1.138 109.788 108.800 -0.251 0.000 2.631 392 G HA2 -0.043 3.911 3.960 -0.010 0.000 0.504 392 G HA3 -0.043 3.911 3.960 -0.010 0.000 0.504 392 G C -0.460 174.368 174.900 -0.119 0.000 1.306 392 G CA -0.677 44.303 45.100 -0.201 0.000 0.897 392 G HN 0.464 nan 8.290 nan 0.000 0.520 393 T N 0.289 114.803 114.554 -0.066 0.000 2.870 393 T HA 0.461 4.805 4.350 -0.010 0.000 0.300 393 T C 0.439 175.104 174.700 -0.058 0.000 0.989 393 T CA 0.168 62.248 62.100 -0.034 0.000 1.139 393 T CB 1.167 70.036 68.868 0.003 0.000 0.920 393 T HN 1.078 nan 8.240 nan 0.000 0.537 394 V N 5.774 125.659 119.914 -0.048 0.000 2.350 394 V HA 0.302 4.416 4.120 -0.010 0.000 0.285 394 V C 0.106 176.198 176.094 -0.003 0.000 1.014 394 V CA -0.671 61.605 62.300 -0.040 0.000 0.831 394 V CB 1.147 32.938 31.823 -0.054 0.000 1.000 394 V HN 0.906 nan 8.190 nan 0.000 0.433 395 M N 4.774 124.386 119.600 0.022 0.000 2.497 395 M HA 0.390 4.864 4.480 -0.010 0.000 0.336 395 M C 0.945 177.297 176.300 0.087 0.000 1.378 395 M CA 0.210 55.541 55.300 0.051 0.000 1.375 395 M CB 0.435 33.072 32.600 0.061 0.000 1.337 395 M HN 0.765 nan 8.290 nan 0.000 0.461 396 G N 0.881 109.724 108.800 0.071 0.000 2.543 396 G HA2 0.561 4.515 3.960 -0.010 0.000 0.267 396 G HA3 0.561 4.515 3.960 -0.010 0.000 0.267 396 G C 0.877 175.842 174.900 0.108 0.000 1.406 396 G CA -0.045 45.103 45.100 0.081 0.000 1.048 396 G HN 0.675 nan 8.290 nan 0.000 0.548 397 A N -0.957 121.931 122.820 0.114 0.000 1.884 397 A HA -0.132 4.182 4.320 -0.010 0.000 0.219 397 A C 2.630 180.295 177.584 0.136 0.000 1.197 397 A CA 3.625 55.751 52.037 0.149 0.000 0.637 397 A CB -1.252 17.885 19.000 0.229 0.000 0.827 397 A HN 1.412 nan 8.150 nan 0.000 0.450 398 V N -2.053 117.928 119.914 0.112 0.000 2.720 398 V HA -0.149 3.965 4.120 -0.010 0.000 0.256 398 V C 2.133 178.291 176.094 0.107 0.000 1.082 398 V CA 2.057 64.414 62.300 0.096 0.000 1.101 398 V CB -0.671 31.197 31.823 0.075 0.000 0.693 398 V HN 0.538 nan 8.190 nan 0.000 0.479 399 I N -1.041 119.612 120.570 0.138 0.000 2.867 399 I HA 0.018 4.182 4.170 -0.010 0.000 0.265 399 I C 2.377 178.697 176.117 0.337 0.000 1.162 399 I CA 0.915 62.342 61.300 0.211 0.000 1.471 399 I CB 0.186 38.285 38.000 0.165 0.000 1.123 399 I HN 0.184 nan 8.210 nan 0.000 0.440 400 M N 0.005 119.761 119.600 0.261 0.000 2.319 400 M HA -0.142 4.332 4.480 -0.010 0.000 0.265 400 M C 1.764 178.166 176.300 0.170 0.000 1.068 400 M CA 1.428 56.895 55.300 0.278 0.000 1.118 400 M CB -0.283 32.413 32.600 0.159 0.000 1.395 400 M HN 0.156 nan 8.290 nan 0.000 0.435 401 E N 0.184 120.434 120.200 0.083 0.000 2.265 401 E HA -0.122 4.222 4.350 -0.010 0.000 0.196 401 E C 2.036 178.589 176.600 -0.078 0.000 0.996 401 E CA 0.928 57.340 56.400 0.020 0.000 0.832 401 E CB -0.199 29.534 29.700 0.055 0.000 0.756 401 E HN 0.623 nan 8.360 nan 0.000 0.491 402 G N 0.057 108.682 108.800 -0.292 0.000 2.511 402 G HA2 -0.034 3.920 3.960 -0.010 0.000 0.217 402 G HA3 -0.034 3.920 3.960 -0.010 0.000 0.217 402 G C 0.313 174.718 174.900 -0.824 0.000 1.133 402 G CA 0.214 44.874 45.100 -0.732 0.000 0.792 402 G HN 0.019 nan 8.290 nan 0.000 0.539 403 F N -2.768 117.228 119.950 0.077 0.000 2.631 403 F HA 0.537 5.060 4.527 -0.007 0.000 0.328 403 F C -0.858 175.006 175.800 0.106 0.000 1.067 403 F CA -1.786 56.267 58.000 0.089 0.000 0.969 403 F CB 1.296 40.391 39.000 0.158 0.000 1.332 403 F HN -0.137 nan 8.300 nan 0.000 0.490 404 Y N 1.905 122.282 120.300 0.128 0.000 2.367 404 Y HA 0.622 5.164 4.550 -0.013 0.000 0.342 404 Y C -0.920 174.834 175.900 -0.244 0.000 0.979 404 Y CA -1.442 56.627 58.100 -0.052 0.000 1.161 404 Y CB 0.730 39.155 38.460 -0.059 0.000 1.155 404 Y HN 0.285 nan 8.280 nan 0.000 0.503 405 V N 7.459 127.015 119.914 -0.598 0.000 2.347 405 V HA 0.337 4.451 4.120 -0.010 0.000 0.280 405 V C -0.550 174.972 176.094 -0.954 0.000 1.021 405 V CA -0.984 60.783 62.300 -0.888 0.000 0.847 405 V CB 1.211 32.597 31.823 -0.728 0.000 0.990 405 V HN 0.530 nan 8.190 nan 0.000 0.444 406 V N 5.768 125.065 119.914 -1.029 0.000 2.350 406 V HA 0.385 4.499 4.120 -0.010 0.000 0.276 406 V C -0.344 175.283 176.094 -0.778 0.000 1.028 406 V CA -0.293 61.546 62.300 -0.769 0.000 0.860 406 V CB 0.928 32.416 31.823 -0.559 0.000 0.990 406 V HN 0.702 nan 8.190 nan 0.000 0.453 407 F N 2.884 122.316 119.950 -0.862 0.000 2.499 407 F HA 0.266 4.786 4.527 -0.011 0.000 0.353 407 F C 0.912 176.345 175.800 -0.613 0.000 1.196 407 F CA -0.695 56.732 58.000 -0.955 0.000 1.244 407 F CB 0.168 38.061 39.000 -1.846 0.000 1.577 407 F HN 0.431 nan 8.300 nan 0.000 0.614 408 D N 2.537 122.807 120.400 -0.218 0.000 2.508 408 D HA 0.072 4.706 4.640 -0.010 0.000 0.224 408 D C 1.405 177.713 176.300 0.015 0.000 1.171 408 D CA 0.135 54.079 54.000 -0.093 0.000 1.006 408 D CB 0.251 40.994 40.800 -0.096 0.000 1.073 408 D HN 0.432 nan 8.370 nan 0.000 0.513 409 R N 1.621 122.165 120.500 0.073 0.000 2.115 409 R HA -0.061 4.273 4.340 -0.010 0.000 0.230 409 R C 2.117 178.519 176.300 0.171 0.000 1.111 409 R CA 1.281 57.516 56.100 0.225 0.000 0.976 409 R CB -0.008 30.453 30.300 0.268 0.000 0.870 409 R HN 0.337 nan 8.270 nan 0.000 0.445 410 A N 1.106 123.994 122.820 0.114 0.000 1.972 410 A HA -0.129 4.185 4.320 -0.010 0.000 0.219 410 A C 1.638 179.247 177.584 0.041 0.000 1.169 410 A CA 1.214 53.301 52.037 0.084 0.000 0.635 410 A CB -0.117 18.925 19.000 0.070 0.000 0.810 410 A HN 0.212 nan 8.150 nan 0.000 0.446 411 R N -1.231 119.275 120.500 0.009 0.000 2.577 411 R HA 0.194 4.528 4.340 -0.010 0.000 0.344 411 R C -0.554 175.741 176.300 -0.007 0.000 1.037 411 R CA -0.231 55.850 56.100 -0.031 0.000 1.102 411 R CB 0.218 30.450 30.300 -0.114 0.000 1.313 411 R HN 0.362 nan 8.270 nan 0.000 0.561 412 K N 1.993 122.423 120.400 0.049 0.000 3.490 412 K HA -0.255 4.059 4.320 -0.010 0.000 0.273 412 K C -0.538 176.109 176.600 0.079 0.000 0.916 412 K CA 1.058 57.393 56.287 0.081 0.000 0.718 412 K CB -1.153 31.373 32.500 0.044 0.000 1.477 412 K HN 0.503 nan 8.250 nan 0.000 0.452 413 R N -0.863 119.681 120.500 0.073 0.000 2.716 413 R HA 0.675 5.009 4.340 -0.010 0.000 0.271 413 R C -1.181 175.158 176.300 0.066 0.000 1.028 413 R CA -1.139 55.014 56.100 0.090 0.000 0.883 413 R CB 1.306 31.633 30.300 0.046 0.000 1.250 413 R HN 0.067 nan 8.270 nan 0.000 0.465 414 I N 0.982 121.603 120.570 0.085 0.000 2.447 414 I HA 0.417 4.581 4.170 -0.010 0.000 0.287 414 I C -0.042 175.977 176.117 -0.164 0.000 1.023 414 I CA -0.898 60.288 61.300 -0.189 0.000 1.083 414 I CB 2.344 40.125 38.000 -0.366 0.000 1.245 414 I HN 0.874 nan 8.210 nan 0.000 0.434 415 G N 5.403 113.905 108.800 -0.498 0.000 2.367 415 G HA2 0.671 4.625 3.960 -0.010 0.000 0.314 415 G HA3 0.671 4.625 3.960 -0.010 0.000 0.314 415 G C -1.234 173.126 174.900 -0.901 0.000 1.130 415 G CA -0.180 44.347 45.100 -0.956 0.000 0.864 415 G HN 0.349 nan 8.290 nan 0.000 0.486 416 F N 0.654 120.256 119.950 -0.579 0.000 2.520 416 F HA 0.713 5.234 4.527 -0.010 0.000 0.322 416 F C 0.420 176.015 175.800 -0.342 0.000 1.103 416 F CA -0.438 57.319 58.000 -0.404 0.000 0.926 416 F CB 2.797 41.609 39.000 -0.313 0.000 1.154 416 F HN 0.708 nan 8.300 nan 0.000 0.453 417 A N 1.604 124.409 122.820 -0.024 0.000 2.594 417 A HA 0.688 5.002 4.320 -0.010 0.000 0.295 417 A C -1.389 176.378 177.584 0.305 0.000 1.071 417 A CA -0.823 51.258 52.037 0.073 0.000 0.685 417 A CB 1.039 19.936 19.000 -0.171 0.000 1.285 417 A HN 0.453 nan 8.150 nan 0.000 0.405 418 V N 1.836 121.927 119.914 0.295 0.000 2.557 418 V HA 0.181 4.295 4.120 -0.010 0.000 0.301 418 V C 1.241 177.448 176.094 0.188 0.000 1.026 418 V CA 0.710 63.128 62.300 0.196 0.000 1.137 418 V CB 0.937 32.789 31.823 0.048 0.000 0.917 418 V HN 0.941 nan 8.190 nan 0.000 0.484 419 S N 4.078 119.847 115.700 0.115 0.000 2.580 419 S HA 0.431 4.895 4.470 -0.010 0.000 0.274 419 S C 1.261 175.950 174.600 0.149 0.000 1.329 419 S CA -0.133 58.158 58.200 0.151 0.000 1.036 419 S CB 1.380 64.651 63.200 0.119 0.000 0.919 419 S HN 0.986 nan 8.310 nan 0.000 0.515 420 A N 2.557 125.426 122.820 0.081 0.000 2.168 420 A HA 0.008 4.322 4.320 -0.010 0.000 0.215 420 A C 1.870 179.486 177.584 0.054 0.000 1.152 420 A CA 1.151 53.219 52.037 0.050 0.000 0.716 420 A CB -1.063 17.925 19.000 -0.019 0.000 0.794 420 A HN 1.201 nan 8.150 nan 0.000 0.465 421 c N -1.666 116.972 118.600 0.062 0.000 3.336 421 c HA 0.444 5.008 4.570 -0.010 0.000 0.291 421 c C 0.922 175.023 174.090 0.019 0.000 1.363 421 c CA -0.131 56.213 56.329 0.025 0.000 1.737 421 c CB -2.116 40.403 42.510 0.015 0.000 2.274 421 c HN 0.703 nan 8.230 nan 0.000 0.663 422 H N 0.858 119.916 119.070 -0.020 0.000 2.871 422 H HA 0.503 5.053 4.556 -0.010 0.000 0.355 422 H C -0.440 174.900 175.328 0.020 0.000 1.092 422 H CA -0.103 55.911 56.048 -0.056 0.000 1.420 422 H CB 0.484 30.155 29.762 -0.151 0.000 1.400 422 H HN 0.152 nan 8.280 nan 0.000 0.604 423 V N 5.028 124.820 119.914 -0.202 0.000 2.498 423 V HA 0.307 4.421 4.120 -0.010 0.000 0.279 423 V C -0.126 175.817 176.094 -0.252 0.000 1.048 423 V CA 0.006 62.139 62.300 -0.277 0.000 0.967 423 V CB 0.012 31.699 31.823 -0.227 0.000 0.988 423 V HN 1.150 nan 8.190 nan 0.000 0.473 424 H N 0.901 119.721 119.070 -0.417 0.000 3.037 424 H HA 0.657 5.206 4.556 -0.011 0.000 0.336 424 H C -0.947 174.244 175.328 -0.229 0.000 1.323 424 H CA -1.064 54.810 56.048 -0.290 0.000 1.159 424 H CB 1.166 30.828 29.762 -0.166 0.000 1.882 424 H HN 0.566 nan 8.280 nan 0.000 0.535 425 D N 0.004 120.321 120.400 -0.137 0.000 2.475 425 D HA 0.144 4.778 4.640 -0.010 0.000 0.286 425 D C 0.304 176.621 176.300 0.029 0.000 1.205 425 D CA -0.632 53.310 54.000 -0.096 0.000 1.092 425 D CB 0.434 41.231 40.800 -0.005 0.000 1.147 425 D HN 0.615 nan 8.370 nan 0.000 0.575 426 E N -1.452 118.803 120.200 0.091 0.000 2.496 426 E HA 0.215 4.559 4.350 -0.010 0.000 0.202 426 E C -0.313 176.249 176.600 -0.063 0.000 1.021 426 E CA -0.191 56.227 56.400 0.029 0.000 1.015 426 E CB 0.049 29.740 29.700 -0.015 0.000 1.102 426 E HN 0.402 nan 8.360 nan 0.000 0.452 427 F N -0.568 119.415 119.950 0.056 0.000 2.835 427 F HA 0.241 4.761 4.527 -0.011 0.000 0.341 427 F C 0.525 176.361 175.800 0.060 0.000 0.940 427 F CA 0.009 58.042 58.000 0.055 0.000 1.125 427 F CB 0.859 39.890 39.000 0.052 0.000 0.974 427 F HN -0.214 nan 8.300 nan 0.000 0.601 428 R N -0.863 119.774 120.500 0.228 0.000 2.799 428 R HA 0.734 5.068 4.340 -0.010 0.000 0.270 428 R C -1.050 175.334 176.300 0.141 0.000 1.010 428 R CA -0.775 55.418 56.100 0.156 0.000 0.916 428 R CB 1.811 32.197 30.300 0.143 0.000 1.228 428 R HN -0.047 nan 8.270 nan 0.000 0.469 429 T N -2.349 112.256 114.554 0.085 0.000 2.932 429 T HA 0.681 5.025 4.350 -0.010 0.000 0.318 429 T C -0.383 174.303 174.700 -0.023 0.000 1.265 429 T CA -0.976 61.167 62.100 0.071 0.000 1.036 429 T CB 1.661 70.473 68.868 -0.094 0.000 1.209 429 T HN 0.733 nan 8.240 nan 0.000 0.484 430 A N 1.389 124.122 122.820 -0.144 0.000 2.555 430 A HA 0.635 4.949 4.320 -0.010 0.000 0.233 430 A C 0.665 178.123 177.584 -0.211 0.000 1.060 430 A CA 0.139 51.996 52.037 -0.300 0.000 0.759 430 A CB -0.667 17.895 19.000 -0.729 0.000 0.995 430 A HN 1.910 nan 8.150 nan 0.000 0.506 431 A N 1.145 123.997 122.820 0.053 0.000 2.539 431 A HA 0.661 4.975 4.320 -0.010 0.000 0.296 431 A C -1.087 176.591 177.584 0.157 0.000 1.073 431 A CA -0.441 51.643 52.037 0.079 0.000 0.700 431 A CB 1.640 20.650 19.000 0.017 0.000 1.296 431 A HN 1.369 nan 8.150 nan 0.000 0.405 432 V N 1.819 121.792 119.914 0.098 0.000 2.409 432 V HA 0.518 4.632 4.120 -0.010 0.000 0.290 432 V C -0.611 175.470 176.094 -0.022 0.000 1.017 432 V CA -0.255 62.052 62.300 0.013 0.000 0.841 432 V CB 1.108 32.977 31.823 0.076 0.000 1.003 432 V HN 0.942 nan 8.190 nan 0.000 0.426 433 E N 2.685 122.800 120.200 -0.142 0.000 2.292 433 E HA 0.802 5.146 4.350 -0.010 0.000 0.272 433 E C -0.100 176.325 176.600 -0.291 0.000 0.881 433 E CA -0.615 55.714 56.400 -0.118 0.000 0.754 433 E CB 2.791 32.539 29.700 0.079 0.000 1.201 433 E HN 0.848 nan 8.360 nan 0.000 0.425 434 G N 2.112 110.545 108.800 -0.612 0.000 2.623 434 G HA2 0.598 4.552 3.960 -0.010 0.000 0.290 434 G HA3 0.598 4.552 3.960 -0.010 0.000 0.290 434 G C -2.989 171.639 174.900 -0.454 0.000 1.437 434 G CA -0.983 43.548 45.100 -0.948 0.000 0.798 434 G HN 0.297 nan 8.290 nan 0.000 0.488 435 P HA 0.775 nan 4.420 nan 0.000 0.283 435 P C -1.448 175.584 177.300 -0.447 0.000 1.278 435 P CA -0.756 62.185 63.100 -0.266 0.000 0.834 435 P CB 0.968 32.708 31.700 0.067 0.000 1.150 436 F N -1.071 118.869 119.950 -0.015 0.000 2.557 436 F HA 0.326 4.846 4.527 -0.011 0.000 0.316 436 F C -0.089 175.729 175.800 0.029 0.000 1.141 436 F CA -0.813 57.206 58.000 0.033 0.000 0.922 436 F CB 1.617 40.688 39.000 0.118 0.000 1.194 436 F HN -0.085 nan 8.300 nan 0.000 0.443 437 V N 1.687 121.689 119.914 0.147 0.000 2.863 437 V HA 0.689 4.803 4.120 -0.010 0.000 0.307 437 V C 0.158 176.293 176.094 0.069 0.000 1.061 437 V CA -0.507 61.848 62.300 0.092 0.000 1.024 437 V CB 1.840 33.696 31.823 0.055 0.000 1.049 437 V HN 0.878 nan 8.190 nan 0.000 0.471 438 T N -0.875 113.708 114.554 0.048 0.000 2.907 438 T HA 0.865 5.209 4.350 -0.010 0.000 0.290 438 T C -0.279 174.433 174.700 0.021 0.000 1.066 438 T CA -0.235 61.879 62.100 0.022 0.000 1.012 438 T CB 1.424 70.301 68.868 0.015 0.000 1.184 438 T HN 0.904 nan 8.240 nan 0.000 0.522 444 c N 1.023 119.653 118.600 0.050 0.000 2.563 444 c HA 0.558 5.122 4.570 -0.010 0.000 0.268 444 c C 1.667 175.824 174.090 0.112 0.000 1.365 444 c CA 0.526 56.899 56.329 0.073 0.000 1.754 444 c CB -0.728 41.834 42.510 0.086 0.000 1.932 444 c HN 0.542 nan 8.230 nan 0.000 0.536 445 G N -1.214 107.648 108.800 0.105 0.000 2.544 445 G HA2 0.275 4.229 3.960 -0.010 0.000 0.242 445 G HA3 0.275 4.229 3.960 -0.010 0.000 0.242 445 G C -0.968 174.036 174.900 0.173 0.000 1.247 445 G CA 0.067 45.252 45.100 0.142 0.000 0.840 445 G HN 0.485 nan 8.290 nan 0.000 0.578 446 Y N 2.304 122.661 120.300 0.095 0.000 2.841 446 Y HA 0.232 4.776 4.550 -0.010 0.000 0.329 446 Y C 0.698 176.652 175.900 0.090 0.000 1.062 446 Y CA -1.023 57.140 58.100 0.106 0.000 1.281 446 Y CB -0.230 38.326 38.460 0.160 0.000 1.147 446 Y HN 0.509 nan 8.280 nan 0.000 0.521 447 N N 2.726 121.410 118.700 -0.026 0.000 2.142 447 N HA 0.197 4.931 4.740 -0.010 0.000 0.235 447 N C 0.149 175.673 175.510 0.024 0.000 1.248 447 N CA 1.769 54.809 53.050 -0.017 0.000 0.855 447 N CB 0.217 38.659 38.487 -0.075 0.000 1.079 447 N HN 0.638 nan 8.380 nan 0.000 0.454 448 I N 0.000 120.564 120.570 -0.010 0.000 2.984 448 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 448 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 448 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 448 I HN 0.000 nan 8.210 nan 0.000 0.494