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 3l3a_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 GXXXXXXXVL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQXXXTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVXXXXXXXX XcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL XXXDcGY 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 0.000 174.677 174.600 0.128 0.000 1.055 60 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 60 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 61 F N 1.792 121.783 119.950 0.069 0.000 2.259 61 F HA -0.034 4.482 4.527 -0.017 0.000 0.298 61 F C 2.801 178.640 175.800 0.065 0.000 1.088 61 F CA 1.627 59.675 58.000 0.080 0.000 1.358 61 F CB -1.102 37.953 39.000 0.092 0.000 1.040 61 F HN 0.581 nan 8.300 nan 0.000 0.505 62 V N -0.813 119.232 119.914 0.218 0.000 2.380 62 V HA -0.272 3.838 4.120 -0.016 0.000 0.251 62 V C 1.710 177.877 176.094 0.122 0.000 1.063 62 V CA 2.050 64.430 62.300 0.133 0.000 1.055 62 V CB -1.216 30.656 31.823 0.081 0.000 0.657 62 V HN 0.320 nan 8.190 nan 0.000 0.455 63 E N -0.017 120.266 120.200 0.138 0.000 2.427 63 E HA 0.074 4.414 4.350 -0.016 0.000 0.196 63 E C 2.018 178.724 176.600 0.177 0.000 1.028 63 E CA 0.818 57.306 56.400 0.146 0.000 0.864 63 E CB -0.144 29.639 29.700 0.139 0.000 0.813 63 E HN 0.630 nan 8.360 nan 0.000 0.514 64 M N 0.408 120.118 119.600 0.182 0.000 2.510 64 M HA 0.055 4.525 4.480 -0.016 0.000 0.256 64 M C 0.494 176.857 176.300 0.105 0.000 1.132 64 M CA 0.138 55.537 55.300 0.166 0.000 1.105 64 M CB 0.586 33.299 32.600 0.187 0.000 1.375 64 M HN -0.161 nan 8.290 nan 0.000 0.477 65 V N 2.587 122.555 119.914 0.090 0.000 2.599 65 V HA -0.111 3.999 4.120 -0.016 0.000 0.300 65 V C 0.614 176.718 176.094 0.017 0.000 1.034 65 V CA 0.841 63.170 62.300 0.048 0.000 1.115 65 V CB 0.325 32.171 31.823 0.040 0.000 0.934 65 V HN 0.568 nan 8.190 nan 0.000 0.485 66 D N 3.029 123.433 120.400 0.006 0.000 2.981 66 D HA -0.185 4.446 4.640 -0.016 0.000 0.223 66 D C 1.000 177.276 176.300 -0.040 0.000 1.151 66 D CA 1.104 55.095 54.000 -0.015 0.000 0.827 66 D CB -0.849 39.937 40.800 -0.024 0.000 1.101 66 D HN 0.895 nan 8.370 nan 0.000 0.426 67 N N 0.183 118.874 118.700 -0.016 0.000 2.449 67 N HA -0.009 4.721 4.740 -0.016 0.000 0.191 67 N C 0.298 175.803 175.510 -0.009 0.000 1.161 67 N CA 0.290 53.331 53.050 -0.014 0.000 0.863 67 N CB -0.067 38.465 38.487 0.074 0.000 0.980 67 N HN 0.418 nan 8.380 nan 0.000 0.458 68 L N -0.009 121.199 121.223 -0.025 0.000 2.346 68 L HA 0.586 4.916 4.340 -0.016 0.000 0.274 68 L C 0.198 176.998 176.870 -0.116 0.000 1.007 68 L CA -0.872 53.941 54.840 -0.045 0.000 0.818 68 L CB 1.729 43.804 42.059 0.027 0.000 1.284 68 L HN -0.060 nan 8.230 nan 0.000 0.424 69 R N 0.803 121.070 120.500 -0.388 0.000 2.817 69 R HA 0.882 5.212 4.340 -0.016 0.000 0.268 69 R C -0.663 175.111 176.300 -0.877 0.000 1.027 69 R CA -0.823 54.958 56.100 -0.532 0.000 0.928 69 R CB 2.246 32.238 30.300 -0.514 0.000 1.228 69 R HN 0.843 nan 8.270 nan 0.000 0.469 70 G N 0.573 109.063 108.800 -0.517 0.000 2.349 70 G HA2 0.311 4.262 3.960 -0.016 0.000 0.294 70 G HA3 0.311 4.262 3.960 -0.016 0.000 0.294 70 G C -1.670 173.159 174.900 -0.117 0.000 1.380 70 G CA -0.613 44.325 45.100 -0.270 0.000 0.811 70 G HN 0.119 nan 8.290 nan 0.000 0.519 71 K N 0.506 120.900 120.400 -0.011 0.000 2.164 71 K HA 0.599 4.909 4.320 -0.016 0.000 0.258 71 K C 0.265 176.818 176.600 -0.078 0.000 0.951 71 K CA -0.643 55.626 56.287 -0.030 0.000 0.844 71 K CB 1.759 34.270 32.500 0.018 0.000 1.099 71 K HN 0.509 nan 8.250 nan 0.000 0.435 72 S N 0.738 116.396 115.700 -0.070 0.000 2.629 72 S HA 0.161 4.621 4.470 -0.016 0.000 0.302 72 S C 1.144 175.731 174.600 -0.021 0.000 1.244 72 S CA 1.531 59.698 58.200 -0.054 0.000 1.098 72 S CB -0.687 62.507 63.200 -0.011 0.000 0.858 72 S HN 0.810 nan 8.310 nan 0.000 0.502 73 G N 4.195 112.985 108.800 -0.017 0.000 2.176 73 G HA2 -0.233 3.717 3.960 -0.016 0.000 0.253 73 G HA3 -0.233 3.717 3.960 -0.016 0.000 0.253 73 G C 0.432 175.353 174.900 0.036 0.000 0.979 73 G CA 0.579 45.689 45.100 0.017 0.000 0.641 73 G HN 0.702 nan 8.290 nan 0.000 0.530 74 Q N -0.322 119.504 119.800 0.044 0.000 2.189 74 Q HA 0.468 4.799 4.340 -0.016 0.000 0.223 74 Q C 1.073 177.239 176.000 0.276 0.000 0.828 74 Q CA 0.361 56.251 55.803 0.146 0.000 0.967 74 Q CB 1.474 30.275 28.738 0.104 0.000 1.139 74 Q HN 1.666 nan 8.270 nan 0.000 0.497 75 G N 0.619 109.472 108.800 0.090 0.000 2.663 75 G HA2 -0.224 3.726 3.960 -0.016 0.000 0.686 75 G HA3 -0.224 3.726 3.960 -0.016 0.000 0.686 75 G C -1.367 173.498 174.900 -0.058 0.000 1.288 75 G CA -0.992 44.138 45.100 0.050 0.000 0.836 75 G HN 0.120 nan 8.290 nan 0.000 0.584 76 Y N -0.074 120.202 120.300 -0.040 0.000 2.361 76 Y HA 0.688 5.221 4.550 -0.028 0.000 0.332 76 Y C 0.718 176.568 175.900 -0.082 0.000 1.101 76 Y CA -0.151 57.889 58.100 -0.100 0.000 1.137 76 Y CB 1.735 40.127 38.460 -0.112 0.000 1.207 76 Y HN 0.783 nan 8.280 nan 0.000 0.463 77 Y N -0.203 120.154 120.300 0.094 0.000 2.545 77 Y HA 0.799 5.355 4.550 0.009 0.000 0.348 77 Y C -1.545 174.388 175.900 0.055 0.000 1.002 77 Y CA -1.637 56.481 58.100 0.029 0.000 1.039 77 Y CB 0.970 39.485 38.460 0.092 0.000 1.271 77 Y HN 0.430 nan 8.280 nan 0.000 0.467 78 V N 2.155 122.190 119.914 0.202 0.000 2.667 78 V HA 0.369 4.479 4.120 -0.016 0.000 0.308 78 V C -0.516 175.707 176.094 0.216 0.000 1.048 78 V CA -0.790 61.596 62.300 0.145 0.000 0.928 78 V CB 1.696 33.543 31.823 0.041 0.000 1.004 78 V HN 0.984 nan 8.190 nan 0.000 0.444 79 E N 5.399 125.728 120.200 0.216 0.000 2.316 79 E HA 0.429 4.769 4.350 -0.016 0.000 0.275 79 E C -0.781 175.887 176.600 0.113 0.000 1.029 79 E CA -0.178 56.338 56.400 0.194 0.000 0.871 79 E CB 0.789 30.626 29.700 0.229 0.000 1.022 79 E HN 0.684 nan 8.360 nan 0.000 0.418 80 M N 2.217 121.866 119.600 0.080 0.000 2.619 80 M HA 0.325 4.796 4.480 -0.016 0.000 0.297 80 M C -0.618 175.710 176.300 0.046 0.000 1.229 80 M CA -0.969 54.349 55.300 0.030 0.000 0.860 80 M CB 2.461 35.049 32.600 -0.020 0.000 1.741 80 M HN 0.536 nan 8.290 nan 0.000 0.462 81 T N -0.660 113.913 114.554 0.032 0.000 2.856 81 T HA 0.820 5.160 4.350 -0.016 0.000 0.283 81 T C -0.767 173.962 174.700 0.048 0.000 1.008 81 T CA -0.758 61.367 62.100 0.042 0.000 0.997 81 T CB 1.529 70.419 68.868 0.036 0.000 0.992 81 T HN 0.418 nan 8.240 nan 0.000 0.454 82 V N 1.904 121.843 119.914 0.042 0.000 2.735 82 V HA 0.861 4.971 4.120 -0.016 0.000 0.310 82 V C 0.908 177.060 176.094 0.098 0.000 1.061 82 V CA 0.358 62.664 62.300 0.011 0.000 0.913 82 V CB 0.994 32.672 31.823 -0.243 0.000 1.005 82 V HN 1.634 nan 8.190 nan 0.000 0.428 83 G N 4.036 112.924 108.800 0.145 0.000 2.828 83 G HA2 -0.057 3.894 3.960 -0.016 0.000 0.463 83 G HA3 -0.057 3.894 3.960 -0.016 0.000 0.463 83 G C -0.398 174.586 174.900 0.140 0.000 1.394 83 G CA -0.225 45.003 45.100 0.215 0.000 0.862 83 G HN 1.107 nan 8.290 nan 0.000 0.540 84 S N 1.839 117.618 115.700 0.132 0.000 2.647 84 S HA 0.699 5.159 4.470 -0.016 0.000 0.300 84 S C -2.564 172.082 174.600 0.077 0.000 1.129 84 S CA -0.768 57.485 58.200 0.089 0.000 1.029 84 S CB 2.602 65.848 63.200 0.077 0.000 1.007 84 S HN 0.712 nan 8.310 nan 0.000 0.484 85 P HA 0.301 nan 4.420 nan 0.000 0.272 85 P C -2.750 174.586 177.300 0.060 0.000 1.240 85 P CA -1.479 61.651 63.100 0.050 0.000 0.791 85 P CB -0.656 31.065 31.700 0.034 0.000 0.978 86 P HA 0.049 nan 4.420 nan 0.000 0.263 86 P C -0.707 176.626 177.300 0.056 0.000 1.195 86 P CA 0.564 63.697 63.100 0.055 0.000 0.762 86 P CB 0.096 31.819 31.700 0.038 0.000 0.799 87 Q N 1.678 121.522 119.800 0.074 0.000 2.340 87 Q HA 0.268 4.598 4.340 -0.016 0.000 0.259 87 Q C -0.207 175.826 176.000 0.055 0.000 0.964 87 Q CA -0.402 55.442 55.803 0.068 0.000 0.900 87 Q CB 0.783 29.591 28.738 0.118 0.000 1.228 87 Q HN 0.349 nan 8.270 nan 0.000 0.449 88 T N 4.169 118.747 114.554 0.041 0.000 2.814 88 T HA 0.370 4.710 4.350 -0.016 0.000 0.297 88 T C -0.159 174.567 174.700 0.044 0.000 0.956 88 T CA 0.057 62.184 62.100 0.045 0.000 1.123 88 T CB 0.128 69.023 68.868 0.044 0.000 0.902 88 T HN 0.330 nan 8.240 nan 0.000 0.528 89 L N 3.449 124.706 121.223 0.057 0.000 2.409 89 L HA 0.504 4.834 4.340 -0.016 0.000 0.262 89 L C -0.347 176.568 176.870 0.074 0.000 0.992 89 L CA -1.314 53.559 54.840 0.056 0.000 0.817 89 L CB 2.051 44.146 42.059 0.060 0.000 1.350 89 L HN 0.416 nan 8.230 nan 0.000 0.411 90 N N 2.734 121.461 118.700 0.045 0.000 2.434 90 N HA 0.508 5.239 4.740 -0.016 0.000 0.272 90 N C -0.979 174.606 175.510 0.124 0.000 1.040 90 N CA -0.299 52.780 53.050 0.049 0.000 0.956 90 N CB 1.718 40.023 38.487 -0.303 0.000 1.108 90 N HN 0.309 nan 8.380 nan 0.000 0.481 91 I N 2.595 123.268 120.570 0.172 0.000 2.418 91 I HA 0.201 4.362 4.170 -0.016 0.000 0.287 91 I C 0.015 176.128 176.117 -0.006 0.000 1.008 91 I CA -0.950 60.413 61.300 0.105 0.000 1.104 91 I CB 1.411 39.474 38.000 0.104 0.000 1.264 91 I HN 0.292 nan 8.210 nan 0.000 0.438 92 L N 7.868 128.908 121.223 -0.304 0.000 2.601 92 L HA 0.042 4.372 4.340 -0.016 0.000 0.277 92 L C -0.110 176.575 176.870 -0.309 0.000 1.219 92 L CA 0.595 55.096 54.840 -0.565 0.000 0.915 92 L CB 0.468 41.751 42.059 -1.293 0.000 1.160 92 L HN 0.336 nan 8.230 nan 0.000 0.494 93 V N 5.468 125.259 119.914 -0.205 0.000 2.405 93 V HA 0.208 4.318 4.120 -0.016 0.000 0.264 93 V C -0.178 175.790 176.094 -0.210 0.000 1.048 93 V CA -0.237 61.942 62.300 -0.202 0.000 0.966 93 V CB 0.795 32.516 31.823 -0.171 0.000 1.015 93 V HN 0.763 nan 8.190 nan 0.000 0.477 94 D N 3.350 123.620 120.400 -0.217 0.000 2.440 94 D HA 0.221 4.851 4.640 -0.016 0.000 0.252 94 D C 1.092 177.320 176.300 -0.120 0.000 1.180 94 D CA -0.237 53.667 54.000 -0.161 0.000 0.894 94 D CB 1.750 42.455 40.800 -0.158 0.000 1.111 94 D HN 0.588 nan 8.370 nan 0.000 0.544 95 T N -0.268 114.224 114.554 -0.103 0.000 3.148 95 T HA 0.147 4.488 4.350 -0.016 0.000 0.253 95 T C 1.448 176.268 174.700 0.200 0.000 1.134 95 T CA 0.333 62.432 62.100 -0.001 0.000 1.051 95 T CB 0.219 68.963 68.868 -0.206 0.000 0.959 95 T HN 0.278 nan 8.240 nan 0.000 0.525 96 G N 0.747 109.619 108.800 0.121 0.000 3.126 96 G HA2 0.441 4.391 3.960 -0.016 0.000 0.224 96 G HA3 0.441 4.391 3.960 -0.016 0.000 0.224 96 G C 0.331 175.337 174.900 0.177 0.000 1.142 96 G CA 0.141 45.359 45.100 0.197 0.000 0.759 96 G HN 0.756 nan 8.290 nan 0.000 0.550 97 S N -1.883 113.857 115.700 0.067 0.000 2.720 97 S HA 0.675 5.135 4.470 -0.016 0.000 0.287 97 S C 0.008 174.609 174.600 0.001 0.000 1.168 97 S CA -0.186 58.030 58.200 0.026 0.000 0.832 97 S CB 1.845 65.079 63.200 0.056 0.000 1.166 97 S HN -0.066 nan 8.310 nan 0.000 0.493 98 S N -0.051 115.662 115.700 0.022 0.000 2.787 98 S HA 0.359 4.819 4.470 -0.016 0.000 0.255 98 S C -0.486 174.176 174.600 0.103 0.000 1.051 98 S CA -0.434 57.787 58.200 0.036 0.000 1.124 98 S CB -0.285 62.921 63.200 0.009 0.000 1.104 98 S HN 0.699 nan 8.310 nan 0.000 0.623 99 N N 1.359 120.138 118.700 0.131 0.000 2.456 99 N HA 0.414 5.145 4.740 -0.016 0.000 0.288 99 N C -1.216 174.401 175.510 0.179 0.000 1.059 99 N CA -0.409 52.748 53.050 0.177 0.000 0.946 99 N CB 0.608 39.239 38.487 0.241 0.000 1.150 99 N HN 0.102 nan 8.380 nan 0.000 0.479 100 F N 2.728 122.691 119.950 0.021 0.000 2.405 100 F HA 0.554 5.070 4.527 -0.019 0.000 0.358 100 F C -0.413 175.340 175.800 -0.078 0.000 1.151 100 F CA -1.474 56.496 58.000 -0.049 0.000 1.161 100 F CB -0.477 38.516 39.000 -0.012 0.000 1.245 100 F HN 0.433 nan 8.300 nan 0.000 0.545 101 A N 6.584 129.178 122.820 -0.377 0.000 2.335 101 A HA 0.716 5.026 4.320 -0.016 0.000 0.304 101 A C -1.355 175.950 177.584 -0.465 0.000 1.118 101 A CA -0.428 51.282 52.037 -0.545 0.000 0.757 101 A CB 1.026 19.459 19.000 -0.947 0.000 1.188 101 A HN 0.958 nan 8.150 nan 0.000 0.460 102 V N 0.636 120.319 119.914 -0.386 0.000 2.656 102 V HA 0.906 5.016 4.120 -0.016 0.000 0.307 102 V C 0.457 176.601 176.094 0.083 0.000 1.051 102 V CA -0.214 62.002 62.300 -0.140 0.000 0.893 102 V CB 1.140 32.791 31.823 -0.287 0.000 0.999 102 V HN 1.501 nan 8.190 nan 0.000 0.426 103 G N 2.572 111.546 108.800 0.290 0.000 2.224 103 G HA2 0.475 4.425 3.960 -0.016 0.000 0.239 103 G HA3 0.475 4.425 3.960 -0.016 0.000 0.239 103 G C 0.513 175.528 174.900 0.192 0.000 1.240 103 G CA 0.220 45.476 45.100 0.260 0.000 0.896 103 G HN 2.089 nan 8.290 nan 0.000 0.496 104 A N 1.299 124.187 122.820 0.114 0.000 2.568 104 A HA 0.784 5.095 4.320 -0.016 0.000 0.287 104 A C 0.478 177.989 177.584 -0.122 0.000 0.967 104 A CA 0.717 52.828 52.037 0.124 0.000 1.004 104 A CB 0.067 19.124 19.000 0.094 0.000 1.233 104 A HN 2.109 nan 8.150 nan 0.000 0.513 105 A N -0.100 122.425 122.820 -0.492 0.000 2.605 105 A HA 0.736 5.046 4.320 -0.016 0.000 0.294 105 A C -3.371 173.631 177.584 -0.969 0.000 1.062 105 A CA -1.184 50.401 52.037 -0.755 0.000 0.682 105 A CB 0.491 19.322 19.000 -0.282 0.000 1.278 105 A HN 0.020 nan 8.150 nan 0.000 0.410 106 P HA 0.229 nan 4.420 nan 0.000 0.266 106 P C -0.732 176.456 177.300 -0.187 0.000 1.193 106 P CA 0.702 63.536 63.100 -0.442 0.000 0.770 106 P CB 0.173 31.749 31.700 -0.208 0.000 0.836 107 H N 3.161 122.091 119.070 -0.232 0.000 3.085 107 H HA 0.145 4.691 4.556 -0.017 0.000 0.356 107 H C -2.126 173.076 175.328 -0.211 0.000 1.178 107 H CA -1.673 54.247 56.048 -0.213 0.000 1.214 107 H CB 2.177 31.801 29.762 -0.229 0.000 1.881 107 H HN 0.170 nan 8.280 nan 0.000 0.538 108 P HA -0.144 nan 4.420 nan 0.000 0.217 108 P C 1.130 178.381 177.300 -0.082 0.000 1.151 108 P CA 1.212 64.091 63.100 -0.368 0.000 0.849 108 P CB 0.044 31.390 31.700 -0.590 0.000 0.787 109 F N -1.104 118.873 119.950 0.046 0.000 2.789 109 F HA 0.171 4.690 4.527 -0.013 0.000 0.300 109 F C 1.506 177.088 175.800 -0.364 0.000 1.132 109 F CA -0.491 57.456 58.000 -0.088 0.000 1.404 109 F CB -0.894 38.130 39.000 0.040 0.000 1.114 109 F HN -0.171 nan 8.300 nan 0.000 0.584 110 L N -0.105 121.035 121.223 -0.139 0.000 2.275 110 L HA 0.237 4.567 4.340 -0.016 0.000 0.288 110 L C 0.840 177.605 176.870 -0.175 0.000 1.046 110 L CA -0.172 54.496 54.840 -0.286 0.000 0.805 110 L CB 1.210 43.085 42.059 -0.307 0.000 1.193 110 L HN 0.145 nan 8.230 nan 0.000 0.426 111 H N 1.762 120.815 119.070 -0.028 0.000 2.654 111 H HA 0.279 4.823 4.556 -0.020 0.000 0.264 111 H C 0.113 175.435 175.328 -0.010 0.000 0.954 111 H CA -0.074 55.969 56.048 -0.008 0.000 1.199 111 H CB 0.729 30.474 29.762 -0.029 0.000 1.446 111 H HN 0.435 nan 8.280 nan 0.000 0.516 112 R N 0.451 120.996 120.500 0.073 0.000 2.771 112 R HA 0.356 4.687 4.340 -0.016 0.000 0.274 112 R C -1.788 174.551 176.300 0.065 0.000 0.987 112 R CA -1.009 55.090 56.100 -0.001 0.000 0.908 112 R CB 2.478 32.769 30.300 -0.014 0.000 1.213 112 R HN 0.105 nan 8.270 nan 0.000 0.468 113 Y N -1.311 118.977 120.300 -0.020 0.000 2.641 113 Y HA 0.323 4.862 4.550 -0.017 0.000 0.333 113 Y C -1.520 174.420 175.900 0.067 0.000 1.174 113 Y CA -1.537 56.559 58.100 -0.007 0.000 1.057 113 Y CB 0.387 38.816 38.460 -0.052 0.000 1.322 113 Y HN 0.526 nan 8.280 nan 0.000 0.457 114 Y N 3.279 123.660 120.300 0.135 0.000 2.650 114 Y HA 0.278 4.819 4.550 -0.016 0.000 0.331 114 Y C -0.484 175.469 175.900 0.088 0.000 1.165 114 Y CA -0.294 57.835 58.100 0.049 0.000 1.473 114 Y CB 0.716 39.185 38.460 0.016 0.000 1.224 114 Y HN 0.712 nan 8.280 nan 0.000 0.533 115 Q N 7.353 127.029 119.800 -0.206 0.000 2.462 115 Q HA 0.281 4.611 4.340 -0.016 0.000 0.247 115 Q C 0.872 176.529 176.000 -0.570 0.000 1.044 115 Q CA -0.530 55.082 55.803 -0.318 0.000 0.803 115 Q CB 1.206 29.837 28.738 -0.179 0.000 1.190 115 Q HN 0.805 nan 8.270 nan 0.000 0.507 116 R N 1.174 121.134 120.500 -0.900 0.000 2.105 116 R HA -0.212 4.118 4.340 -0.016 0.000 0.239 116 R C 2.157 178.174 176.300 -0.472 0.000 1.135 116 R CA 1.650 57.149 56.100 -1.002 0.000 0.967 116 R CB 0.050 29.465 30.300 -1.476 0.000 0.861 116 R HN 0.601 nan 8.270 nan 0.000 0.442 117 Q N 0.707 120.319 119.800 -0.314 0.000 2.364 117 Q HA -0.125 4.206 4.340 -0.016 0.000 0.207 117 Q C 1.464 177.420 176.000 -0.073 0.000 0.970 117 Q CA 1.348 57.068 55.803 -0.138 0.000 0.888 117 Q CB -0.027 28.652 28.738 -0.099 0.000 0.951 117 Q HN 0.286 nan 8.270 nan 0.000 0.469 118 L N 1.102 122.271 121.223 -0.090 0.000 2.492 118 L HA 0.156 4.486 4.340 -0.016 0.000 0.223 118 L C 0.962 177.841 176.870 0.014 0.000 1.132 118 L CA 0.572 55.392 54.840 -0.034 0.000 0.850 118 L CB 0.017 42.050 42.059 -0.043 0.000 0.966 118 L HN 0.045 nan 8.230 nan 0.000 0.454 119 S N -1.261 114.458 115.700 0.032 0.000 2.422 119 S HA 0.187 4.647 4.470 -0.016 0.000 0.308 119 S C 1.376 176.060 174.600 0.141 0.000 1.097 119 S CA -0.072 58.201 58.200 0.123 0.000 1.099 119 S CB 0.769 64.110 63.200 0.234 0.000 0.976 119 S HN 0.368 nan 8.310 nan 0.000 0.471 120 S N 3.044 118.811 115.700 0.112 0.000 2.481 120 S HA -0.078 4.382 4.470 -0.016 0.000 0.231 120 S C 1.330 175.997 174.600 0.112 0.000 0.996 120 S CA 1.080 59.338 58.200 0.097 0.000 0.942 120 S CB -0.586 62.655 63.200 0.068 0.000 0.768 120 S HN 0.840 nan 8.310 nan 0.000 0.520 121 T N -2.469 112.170 114.554 0.142 0.000 3.085 121 T HA 0.263 4.603 4.350 -0.016 0.000 0.264 121 T C 0.084 174.883 174.700 0.164 0.000 1.019 121 T CA -0.669 61.507 62.100 0.126 0.000 0.910 121 T CB -0.643 68.290 68.868 0.108 0.000 1.059 121 T HN 0.428 nan 8.240 nan 0.000 0.542 122 Y N 3.225 123.590 120.300 0.109 0.000 2.425 122 Y HA 0.457 4.997 4.550 -0.016 0.000 0.331 122 Y C 0.002 175.957 175.900 0.093 0.000 1.157 122 Y CA -0.950 57.230 58.100 0.133 0.000 1.372 122 Y CB 0.507 39.047 38.460 0.134 0.000 1.253 122 Y HN 0.037 nan 8.280 nan 0.000 0.536 123 R N 4.931 124.952 120.500 -0.798 0.000 2.476 123 R HA 0.166 4.496 4.340 -0.016 0.000 0.305 123 R C -1.430 174.312 176.300 -0.930 0.000 0.965 123 R CA -1.077 54.618 56.100 -0.675 0.000 0.867 123 R CB 1.229 31.371 30.300 -0.263 0.000 1.176 123 R HN 0.671 nan 8.270 nan 0.000 0.447 124 D N 2.777 122.757 120.400 -0.700 0.000 2.425 124 D HA 0.022 4.652 4.640 -0.016 0.000 0.247 124 D C 0.643 176.880 176.300 -0.105 0.000 1.147 124 D CA 0.111 53.962 54.000 -0.248 0.000 0.879 124 D CB 1.145 41.970 40.800 0.041 0.000 1.179 124 D HN 0.492 nan 8.370 nan 0.000 0.456 125 L N 3.527 124.741 121.223 -0.016 0.000 2.592 125 L HA 0.179 4.509 4.340 -0.016 0.000 0.227 125 L C 0.770 177.660 176.870 0.034 0.000 1.127 125 L CA -0.120 54.727 54.840 0.011 0.000 0.884 125 L CB -0.065 42.018 42.059 0.039 0.000 1.065 125 L HN 0.416 nan 8.230 nan 0.000 0.457 126 R N 1.332 121.861 120.500 0.048 0.000 3.109 126 R HA -0.213 4.117 4.340 -0.016 0.000 0.241 126 R C -0.089 176.240 176.300 0.049 0.000 0.882 126 R CA 0.714 56.844 56.100 0.051 0.000 0.604 126 R CB -1.448 28.873 30.300 0.034 0.000 1.040 126 R HN 0.256 nan 8.270 nan 0.000 0.480 127 K N -0.043 120.396 120.400 0.063 0.000 2.550 127 K HA 0.444 4.754 4.320 -0.016 0.000 0.252 127 K C -0.288 176.357 176.600 0.075 0.000 0.943 127 K CA -0.216 56.108 56.287 0.060 0.000 0.806 127 K CB 1.888 34.424 32.500 0.060 0.000 1.289 127 K HN 0.197 nan 8.250 nan 0.000 0.435 128 G N 1.134 109.971 108.800 0.062 0.000 2.462 128 G HA2 0.609 4.560 3.960 -0.016 0.000 0.319 128 G HA3 0.609 4.560 3.960 -0.016 0.000 0.319 128 G C -1.390 173.551 174.900 0.069 0.000 1.171 128 G CA -0.541 44.599 45.100 0.067 0.000 0.920 128 G HN 0.370 nan 8.290 nan 0.000 0.499 129 V N 0.699 120.658 119.914 0.074 0.000 2.733 129 V HA 0.665 4.775 4.120 -0.016 0.000 0.306 129 V C -2.046 174.026 176.094 -0.036 0.000 1.084 129 V CA -0.900 61.413 62.300 0.023 0.000 0.905 129 V CB 1.719 33.578 31.823 0.060 0.000 1.010 129 V HN 0.784 nan 8.190 nan 0.000 0.424 130 Y N 5.727 125.870 120.300 -0.261 0.000 2.391 130 Y HA 0.778 5.319 4.550 -0.016 0.000 0.341 130 Y C -1.018 174.614 175.900 -0.446 0.000 0.965 130 Y CA -1.162 56.747 58.100 -0.318 0.000 1.067 130 Y CB 2.258 40.613 38.460 -0.175 0.000 1.199 130 Y HN 0.401 nan 8.280 nan 0.000 0.450 131 V N 8.863 128.165 119.914 -1.020 0.000 2.443 131 V HA 0.388 4.498 4.120 -0.016 0.000 0.272 131 V C -2.628 173.037 176.094 -0.714 0.000 1.002 131 V CA -1.533 60.186 62.300 -0.968 0.000 0.840 131 V CB 1.071 32.048 31.823 -1.409 0.000 1.042 131 V HN 0.632 nan 8.190 nan 0.000 0.446 132 P HA 0.574 nan 4.420 nan 0.000 0.282 132 P C -0.976 176.233 177.300 -0.150 0.000 1.259 132 P CA -0.472 62.318 63.100 -0.515 0.000 0.826 132 P CB 0.635 32.040 31.700 -0.491 0.000 1.064 133 Y N -2.209 118.028 120.300 -0.105 0.000 3.190 133 Y HA 0.314 4.855 4.550 -0.015 0.000 0.221 133 Y C 0.452 176.351 175.900 -0.002 0.000 0.825 133 Y CA -0.614 57.463 58.100 -0.038 0.000 1.133 133 Y CB -1.038 37.424 38.460 0.003 0.000 1.233 133 Y HN 0.389 nan 8.280 nan 0.000 0.640 134 T N -1.439 113.077 114.554 -0.064 0.000 13.764 134 T HA -0.392 3.948 4.350 -0.016 0.000 0.419 134 T C 1.513 176.179 174.700 -0.058 0.000 1.442 134 T CA 1.964 64.049 62.100 -0.024 0.000 2.346 134 T CB -0.986 67.912 68.868 0.049 0.000 2.780 134 T HN 0.520 nan 8.240 nan 0.000 0.453 135 Q N 2.375 122.186 119.800 0.018 0.000 2.112 135 Q HA 0.062 4.392 4.340 -0.016 0.000 0.206 135 Q C 1.480 177.439 176.000 -0.068 0.000 0.987 135 Q CA 2.418 58.245 55.803 0.040 0.000 0.858 135 Q CB -0.437 28.413 28.738 0.186 0.000 0.905 135 Q HN 0.857 nan 8.270 nan 0.000 0.420 136 G N -0.715 107.865 108.800 -0.368 0.000 2.791 136 G HA2 0.422 4.372 3.960 -0.016 0.000 0.158 136 G HA3 0.422 4.372 3.960 -0.016 0.000 0.158 136 G C -1.391 172.973 174.900 -0.894 0.000 1.193 136 G CA -0.033 44.827 45.100 -0.400 0.000 1.032 136 G HN 0.140 nan 8.290 nan 0.000 0.557 137 K N -1.179 118.907 120.400 -0.524 0.000 2.658 137 K HA 0.437 4.747 4.320 -0.016 0.000 0.293 137 K C -1.908 174.789 176.600 0.162 0.000 1.026 137 K CA -0.965 55.116 56.287 -0.342 0.000 0.871 137 K CB 1.572 33.942 32.500 -0.216 0.000 1.524 137 K HN 1.098 nan 8.250 nan 0.000 0.400 138 W N 0.959 122.261 121.300 0.003 0.000 3.032 138 W HA 0.684 5.337 4.660 -0.012 0.000 0.335 138 W C -1.617 174.872 176.519 -0.050 0.000 1.154 138 W CA -0.569 56.672 57.345 -0.174 0.000 1.204 138 W CB 1.461 30.500 29.460 -0.701 0.000 1.416 138 W HN 0.871 nan 8.180 nan 0.000 0.521 139 E N 1.279 121.633 120.200 0.257 0.000 2.293 139 E HA 0.670 5.011 4.350 -0.016 0.000 0.270 139 E C -0.719 176.049 176.600 0.280 0.000 0.879 139 E CA -0.555 55.961 56.400 0.193 0.000 0.756 139 E CB 2.477 32.278 29.700 0.168 0.000 1.208 139 E HN 0.808 nan 8.360 nan 0.000 0.428 140 G N 2.138 111.088 108.800 0.250 0.000 2.663 140 G HA2 0.417 4.368 3.960 -0.016 0.000 0.299 140 G HA3 0.417 4.368 3.960 -0.016 0.000 0.299 140 G C -1.434 173.574 174.900 0.180 0.000 1.372 140 G CA -0.689 44.562 45.100 0.253 0.000 0.781 140 G HN 0.480 nan 8.290 nan 0.000 0.491 141 E N 0.052 120.356 120.200 0.173 0.000 2.234 141 E HA 0.430 4.771 4.350 -0.016 0.000 0.266 141 E C -0.748 175.970 176.600 0.196 0.000 0.877 141 E CA -0.613 55.881 56.400 0.157 0.000 0.758 141 E CB 2.736 32.515 29.700 0.131 0.000 1.170 141 E HN 0.256 nan 8.360 nan 0.000 0.415 142 L N 1.975 123.305 121.223 0.179 0.000 2.350 142 L HA 0.655 4.985 4.340 -0.016 0.000 0.275 142 L C 0.655 177.642 176.870 0.194 0.000 1.099 142 L CA -0.190 54.760 54.840 0.184 0.000 0.808 142 L CB 1.005 43.150 42.059 0.143 0.000 1.149 142 L HN 0.705 nan 8.230 nan 0.000 0.442 143 G N 0.525 109.454 108.800 0.216 0.000 2.663 143 G HA2 0.613 4.564 3.960 -0.016 0.000 0.299 143 G HA3 0.613 4.564 3.960 -0.016 0.000 0.299 143 G C -1.223 173.758 174.900 0.135 0.000 1.372 143 G CA -0.194 44.991 45.100 0.142 0.000 0.781 143 G HN 0.554 nan 8.290 nan 0.000 0.491 144 T N -1.980 112.595 114.554 0.036 0.000 2.916 144 T HA 0.759 5.099 4.350 -0.016 0.000 0.292 144 T C -1.468 173.313 174.700 0.136 0.000 1.055 144 T CA -0.607 61.551 62.100 0.097 0.000 1.009 144 T CB 2.839 71.735 68.868 0.046 0.000 1.118 144 T HN 0.598 nan 8.240 nan 0.000 0.497 145 D N 0.037 120.546 120.400 0.182 0.000 2.671 145 D HA 0.334 4.964 4.640 -0.016 0.000 0.273 145 D C -0.877 175.513 176.300 0.150 0.000 1.264 145 D CA -0.671 53.450 54.000 0.203 0.000 0.788 145 D CB 1.835 42.828 40.800 0.323 0.000 1.324 145 D HN 0.685 nan 8.370 nan 0.000 0.424 146 L N 1.049 122.351 121.223 0.131 0.000 2.367 146 L HA 0.442 4.773 4.340 -0.016 0.000 0.275 146 L C -0.178 176.754 176.870 0.103 0.000 1.129 146 L CA -0.503 54.396 54.840 0.097 0.000 0.839 146 L CB 0.946 43.052 42.059 0.078 0.000 1.133 146 L HN 0.079 nan 8.230 nan 0.000 0.453 147 V N 2.294 122.269 119.914 0.101 0.000 2.656 147 V HA 0.496 4.606 4.120 -0.016 0.000 0.307 147 V C -0.170 175.973 176.094 0.082 0.000 1.051 147 V CA -0.438 61.922 62.300 0.100 0.000 0.893 147 V CB 1.996 33.899 31.823 0.133 0.000 0.999 147 V HN 0.811 nan 8.190 nan 0.000 0.426 148 S N 3.838 119.566 115.700 0.046 0.000 2.599 148 S HA 0.724 5.185 4.470 -0.016 0.000 0.294 148 S C -0.680 173.926 174.600 0.010 0.000 1.094 148 S CA -0.565 57.657 58.200 0.036 0.000 0.931 148 S CB 1.785 64.997 63.200 0.019 0.000 1.093 148 S HN 0.571 nan 8.310 nan 0.000 0.488 149 I N 3.123 123.705 120.570 0.020 0.000 2.371 149 I HA 0.277 4.437 4.170 -0.016 0.000 0.282 149 I C -2.000 174.112 176.117 -0.009 0.000 1.031 149 I CA -2.265 59.041 61.300 0.010 0.000 1.180 149 I CB 1.453 39.472 38.000 0.032 0.000 1.336 149 I HN 0.382 nan 8.210 nan 0.000 0.467 150 P HA -0.172 nan 4.420 nan 0.000 0.217 150 P C 0.764 177.835 177.300 -0.382 0.000 1.148 150 P CA 1.608 64.571 63.100 -0.229 0.000 0.828 150 P CB 0.054 31.582 31.700 -0.286 0.000 0.783 151 H N -2.178 116.923 119.070 0.053 0.000 2.475 151 H HA 0.433 4.993 4.556 0.007 0.000 0.276 151 H C 1.118 176.489 175.328 0.071 0.000 1.126 151 H CA 0.087 56.171 56.048 0.060 0.000 1.023 151 H CB 0.357 30.153 29.762 0.056 0.000 1.669 151 H HN 0.105 nan 8.280 nan 0.000 0.573 152 G N 1.472 110.348 108.800 0.127 0.000 3.175 152 G HA2 0.268 4.219 3.960 -0.016 0.000 0.153 152 G HA3 0.268 4.219 3.960 -0.016 0.000 0.153 152 G C -2.302 172.670 174.900 0.119 0.000 1.216 152 G CA -1.113 44.065 45.100 0.130 0.000 0.943 152 G HN -0.061 nan 8.290 nan 0.000 0.611 153 P HA 0.083 nan 4.420 nan 0.000 0.271 153 P C -0.730 176.603 177.300 0.054 0.000 1.216 153 P CA -0.209 62.949 63.100 0.096 0.000 0.776 153 P CB 0.790 32.538 31.700 0.080 0.000 0.881 154 N N 2.499 121.225 118.700 0.043 0.000 3.193 154 N HA 0.165 4.895 4.740 -0.016 0.000 0.312 154 N C -0.529 174.989 175.510 0.014 0.000 1.261 154 N CA -0.151 52.912 53.050 0.021 0.000 1.208 154 N CB -0.990 37.507 38.487 0.016 0.000 1.471 154 N HN 0.185 nan 8.380 nan 0.000 0.548 155 V N -2.039 117.881 119.914 0.010 0.000 3.159 155 V HA 0.718 4.828 4.120 -0.016 0.000 0.308 155 V C -0.029 176.063 176.094 -0.002 0.000 1.190 155 V CA -0.874 61.425 62.300 -0.002 0.000 1.037 155 V CB 1.748 33.558 31.823 -0.021 0.000 1.060 155 V HN 0.088 nan 8.190 nan 0.000 0.437 156 T N 1.172 115.720 114.554 -0.010 0.000 2.876 156 T HA 0.788 5.128 4.350 -0.016 0.000 0.289 156 T C -0.959 173.725 174.700 -0.026 0.000 1.014 156 T CA -0.476 61.623 62.100 -0.001 0.000 0.986 156 T CB 1.820 70.694 68.868 0.011 0.000 1.021 156 T HN 0.803 nan 8.240 nan 0.000 0.458 157 V N 2.394 122.297 119.914 -0.019 0.000 2.760 157 V HA 0.518 4.628 4.120 -0.016 0.000 0.309 157 V C -0.206 175.881 176.094 -0.011 0.000 1.077 157 V CA -1.082 61.177 62.300 -0.067 0.000 0.910 157 V CB 2.173 33.881 31.823 -0.193 0.000 1.008 157 V HN 0.766 nan 8.190 nan 0.000 0.424 158 R N 3.279 123.766 120.500 -0.021 0.000 2.220 158 R HA 0.687 5.018 4.340 -0.016 0.000 0.340 158 R C -0.251 176.062 176.300 0.020 0.000 1.076 158 R CA 0.106 56.218 56.100 0.019 0.000 0.920 158 R CB 0.521 30.828 30.300 0.010 0.000 1.062 158 R HN 0.884 nan 8.270 nan 0.000 0.469 159 A N 4.133 127.008 122.820 0.092 0.000 2.354 159 A HA 0.443 4.754 4.320 -0.016 0.000 0.321 159 A C -0.802 176.905 177.584 0.204 0.000 1.125 159 A CA -1.066 51.052 52.037 0.135 0.000 0.799 159 A CB 1.029 20.174 19.000 0.243 0.000 1.293 159 A HN 0.765 nan 8.150 nan 0.000 0.452 160 N N 0.183 119.007 118.700 0.207 0.000 2.479 160 N HA 0.357 5.088 4.740 -0.016 0.000 0.257 160 N C -0.835 174.866 175.510 0.318 0.000 1.232 160 N CA 0.642 53.823 53.050 0.219 0.000 0.920 160 N CB 0.539 39.135 38.487 0.181 0.000 1.105 160 N HN 0.508 nan 8.380 nan 0.000 0.444 161 I N 0.646 121.359 120.570 0.238 0.000 2.512 161 I HA 0.278 4.439 4.170 -0.016 0.000 0.287 161 I C -0.350 175.840 176.117 0.121 0.000 1.069 161 I CA -1.025 60.353 61.300 0.129 0.000 1.056 161 I CB 1.914 39.949 38.000 0.058 0.000 1.229 161 I HN 0.368 nan 8.210 nan 0.000 0.429 162 A N 5.104 127.947 122.820 0.039 0.000 2.343 162 A HA 0.700 5.010 4.320 -0.016 0.000 0.305 162 A C 0.431 178.033 177.584 0.031 0.000 1.308 162 A CA -0.345 51.755 52.037 0.106 0.000 0.949 162 A CB 0.221 19.320 19.000 0.165 0.000 1.148 162 A HN 0.812 nan 8.150 nan 0.000 0.545 163 A N 4.245 127.154 122.820 0.149 0.000 2.437 163 A HA 0.503 4.814 4.320 -0.016 0.000 0.303 163 A C 0.189 177.846 177.584 0.121 0.000 1.324 163 A CA -0.354 51.775 52.037 0.154 0.000 0.983 163 A CB -0.570 18.533 19.000 0.173 0.000 1.142 163 A HN 0.772 nan 8.150 nan 0.000 0.541 164 I N 3.656 124.268 120.570 0.071 0.000 2.578 164 I HA -0.006 4.154 4.170 -0.016 0.000 0.286 164 I C 1.626 177.812 176.117 0.114 0.000 1.126 164 I CA 0.330 61.693 61.300 0.105 0.000 1.380 164 I CB 0.510 38.509 38.000 -0.003 0.000 1.408 164 I HN 0.817 nan 8.210 nan 0.000 0.532 165 T N 0.962 115.581 114.554 0.109 0.000 3.040 165 T HA 0.099 4.440 4.350 -0.016 0.000 0.252 165 T C 0.466 175.206 174.700 0.067 0.000 1.064 165 T CA 0.104 62.236 62.100 0.052 0.000 1.110 165 T CB 0.250 69.138 68.868 0.033 0.000 0.921 165 T HN 0.516 nan 8.240 nan 0.000 0.480 166 E N 1.254 121.523 120.200 0.114 0.000 2.343 166 E HA 0.559 4.899 4.350 -0.016 0.000 0.278 166 E C -1.619 175.083 176.600 0.169 0.000 0.910 166 E CA -0.704 55.775 56.400 0.132 0.000 0.757 166 E CB 2.034 31.783 29.700 0.082 0.000 1.218 166 E HN 0.268 nan 8.360 nan 0.000 0.435 167 S N 2.570 118.392 115.700 0.204 0.000 2.536 167 S HA 0.625 5.085 4.470 -0.016 0.000 0.271 167 S C -1.515 173.225 174.600 0.233 0.000 1.134 167 S CA -1.077 57.242 58.200 0.197 0.000 0.897 167 S CB 1.532 64.799 63.200 0.112 0.000 1.094 167 S HN 0.397 nan 8.310 nan 0.000 0.473 168 D N 1.429 121.948 120.400 0.197 0.000 2.408 168 D HA 0.359 4.989 4.640 -0.016 0.000 0.243 168 D C -0.549 175.886 176.300 0.225 0.000 1.075 168 D CA -0.354 53.750 54.000 0.172 0.000 0.832 168 D CB 0.759 41.602 40.800 0.073 0.000 1.162 168 D HN 0.655 nan 8.370 nan 0.000 0.515 169 K N 2.793 123.358 120.400 0.275 0.000 3.278 169 K HA -0.253 4.057 4.320 -0.016 0.000 0.270 169 K C -0.067 176.769 176.600 0.392 0.000 0.955 169 K CA 0.348 56.824 56.287 0.313 0.000 0.723 169 K CB -1.204 31.437 32.500 0.235 0.000 1.382 169 K HN 0.487 nan 8.250 nan 0.000 0.461 170 F N 0.010 120.064 119.950 0.174 0.000 2.536 170 F HA 0.262 4.781 4.527 -0.013 0.000 0.278 170 F C 0.591 176.350 175.800 -0.069 0.000 0.945 170 F CA -0.079 57.947 58.000 0.042 0.000 1.244 170 F CB 0.391 39.293 39.000 -0.164 0.000 1.118 170 F HN -0.018 nan 8.300 nan 0.000 0.725 171 F N 2.187 122.182 119.950 0.075 0.000 2.459 171 F HA 0.303 4.819 4.527 -0.019 0.000 0.346 171 F C 0.106 175.848 175.800 -0.097 0.000 1.128 171 F CA -0.263 57.614 58.000 -0.205 0.000 1.268 171 F CB 0.358 39.236 39.000 -0.203 0.000 1.161 171 F HN -0.262 nan 8.300 nan 0.000 0.583 172 I N 2.177 122.563 120.570 -0.306 0.000 2.377 172 I HA 0.146 4.306 4.170 -0.016 0.000 0.293 172 I C -0.158 175.577 176.117 -0.637 0.000 0.987 172 I CA -0.937 60.128 61.300 -0.391 0.000 1.185 172 I CB 1.324 39.140 38.000 -0.306 0.000 1.341 172 I HN 0.496 nan 8.210 nan 0.000 0.455 173 N N 4.462 122.529 118.700 -1.056 0.000 2.434 173 N HA 0.107 4.838 4.740 -0.016 0.000 0.268 173 N C 0.941 176.156 175.510 -0.491 0.000 1.256 173 N CA 1.535 53.944 53.050 -1.068 0.000 0.914 173 N CB 0.493 38.284 38.487 -1.160 0.000 1.088 173 N HN 0.865 nan 8.380 nan 0.000 0.478 174 G N 1.922 110.510 108.800 -0.353 0.000 2.162 174 G HA2 -0.343 3.607 3.960 -0.016 0.000 0.260 174 G HA3 -0.343 3.607 3.960 -0.016 0.000 0.260 174 G C 1.086 175.868 174.900 -0.197 0.000 0.976 174 G CA 0.943 45.922 45.100 -0.202 0.000 0.655 174 G HN 0.863 nan 8.290 nan 0.000 0.533 175 S N -0.015 115.487 115.700 -0.329 0.000 2.423 175 S HA -0.050 4.411 4.470 -0.016 0.000 0.231 175 S C 1.392 175.863 174.600 -0.215 0.000 1.014 175 S CA 1.421 59.446 58.200 -0.293 0.000 0.965 175 S CB -0.230 62.569 63.200 -0.668 0.000 0.785 175 S HN 1.690 nan 8.310 nan 0.000 0.495 176 N N 0.358 118.854 118.700 -0.341 0.000 2.850 176 N HA -0.116 4.615 4.740 -0.016 0.000 0.249 176 N C -0.417 174.774 175.510 -0.530 0.000 1.060 176 N CA 1.369 54.225 53.050 -0.323 0.000 0.825 176 N CB -1.834 36.564 38.487 -0.148 0.000 1.132 176 N HN 0.881 nan 8.380 nan 0.000 0.564 177 W N -0.874 120.184 121.300 -0.404 0.000 2.706 177 W HA 0.705 5.347 4.660 -0.030 0.000 0.346 177 W C 0.258 176.696 176.519 -0.134 0.000 1.071 177 W CA -0.661 56.472 57.345 -0.352 0.000 1.206 177 W CB 0.621 29.944 29.460 -0.227 0.000 1.413 177 W HN -0.086 nan 8.180 nan 0.000 0.542 178 E N 1.103 121.465 120.200 0.270 0.000 2.562 178 E HA 0.333 4.673 4.350 -0.016 0.000 0.214 178 E C 0.569 177.423 176.600 0.424 0.000 0.979 178 E CA 0.123 56.627 56.400 0.174 0.000 1.002 178 E CB 1.407 31.131 29.700 0.040 0.000 1.048 178 E HN 0.639 nan 8.360 nan 0.000 0.488 179 G N -0.187 108.924 108.800 0.519 0.000 2.600 179 G HA2 0.579 4.530 3.960 -0.016 0.000 0.293 179 G HA3 0.579 4.530 3.960 -0.016 0.000 0.293 179 G C -1.530 173.441 174.900 0.118 0.000 1.408 179 G CA -0.797 44.497 45.100 0.324 0.000 0.782 179 G HN -0.009 nan 8.290 nan 0.000 0.482 180 I N 0.360 120.913 120.570 -0.028 0.000 2.465 180 I HA 0.362 4.523 4.170 -0.016 0.000 0.291 180 I C -1.066 175.048 176.117 -0.005 0.000 1.014 180 I CA -0.804 60.407 61.300 -0.149 0.000 1.093 180 I CB 2.155 40.058 38.000 -0.162 0.000 1.267 180 I HN 0.302 nan 8.210 nan 0.000 0.431 181 L N 6.319 127.515 121.223 -0.045 0.000 2.297 181 L HA 0.534 4.864 4.340 -0.016 0.000 0.277 181 L C 0.350 177.167 176.870 -0.088 0.000 1.040 181 L CA -0.060 54.762 54.840 -0.030 0.000 0.867 181 L CB 0.673 42.601 42.059 -0.219 0.000 1.244 181 L HN 0.622 nan 8.230 nan 0.000 0.433 182 G N 5.056 113.853 108.800 -0.005 0.000 2.372 182 G HA2 0.332 4.282 3.960 -0.016 0.000 0.286 182 G HA3 0.332 4.282 3.960 -0.016 0.000 0.286 182 G C 0.491 175.375 174.900 -0.026 0.000 1.153 182 G CA -0.370 44.722 45.100 -0.013 0.000 0.985 182 G HN 0.732 nan 8.290 nan 0.000 0.429 183 L N 1.984 123.153 121.223 -0.090 0.000 2.607 183 L HA 0.254 4.584 4.340 -0.016 0.000 0.228 183 L C 1.865 178.736 176.870 0.002 0.000 1.123 183 L CA -0.161 54.592 54.840 -0.146 0.000 0.890 183 L CB -0.043 41.713 42.059 -0.505 0.000 1.103 183 L HN 0.590 nan 8.230 nan 0.000 0.468 184 A N -0.911 121.900 122.820 -0.016 0.000 2.250 184 A HA 0.418 4.728 4.320 -0.016 0.000 0.283 184 A C -0.704 176.687 177.584 -0.322 0.000 1.206 184 A CA -0.183 51.697 52.037 -0.262 0.000 0.840 184 A CB 0.075 18.977 19.000 -0.164 0.000 1.220 184 A HN 0.096 nan 8.150 nan 0.000 0.505 185 Y N -1.547 118.646 120.300 -0.179 0.000 2.326 185 Y HA 0.418 4.959 4.550 -0.014 0.000 0.324 185 Y C 1.673 177.559 175.900 -0.023 0.000 1.291 185 Y CA 0.241 58.301 58.100 -0.067 0.000 1.348 185 Y CB 0.801 39.224 38.460 -0.062 0.000 1.294 185 Y HN 0.678 nan 8.280 nan 0.000 0.525 186 A N 0.572 123.507 122.820 0.192 0.000 2.032 186 A HA -0.264 4.046 4.320 -0.016 0.000 0.221 186 A C 2.022 179.664 177.584 0.098 0.000 1.165 186 A CA 2.015 54.124 52.037 0.120 0.000 0.645 186 A CB -0.801 18.265 19.000 0.110 0.000 0.807 186 A HN 0.963 nan 8.150 nan 0.000 0.453 187 E N 0.112 120.383 120.200 0.118 0.000 2.130 187 E HA -0.201 4.140 4.350 -0.016 0.000 0.196 187 E C 1.598 178.250 176.600 0.087 0.000 0.998 187 E CA 1.633 58.094 56.400 0.102 0.000 0.806 187 E CB -0.237 29.546 29.700 0.140 0.000 0.738 187 E HN 0.857 nan 8.360 nan 0.000 0.459 188 I N -2.610 117.982 120.570 0.037 0.000 3.976 188 I HA 0.387 4.547 4.170 -0.016 0.000 0.337 188 I C 0.564 176.676 176.117 -0.008 0.000 1.359 188 I CA -0.533 60.746 61.300 -0.036 0.000 1.098 188 I CB 0.336 38.150 38.000 -0.309 0.000 1.027 188 I HN -0.106 nan 8.210 nan 0.000 0.394 189 A N 2.205 125.046 122.820 0.034 0.000 2.445 189 A HA 0.522 4.832 4.320 -0.016 0.000 0.242 189 A C 0.128 177.754 177.584 0.069 0.000 1.075 189 A CA -0.246 51.832 52.037 0.068 0.000 0.777 189 A CB 0.342 19.395 19.000 0.087 0.000 1.013 189 A HN 0.348 nan 8.150 nan 0.000 0.493 190 R N 1.811 122.366 120.500 0.092 0.000 2.474 190 R HA 0.378 4.708 4.340 -0.016 0.000 0.295 190 R C -2.340 174.011 176.300 0.085 0.000 0.980 190 R CA -2.379 53.754 56.100 0.056 0.000 0.934 190 R CB 0.430 30.727 30.300 -0.005 0.000 1.101 190 R HN 0.414 nan 8.270 nan 0.000 0.469 191 P HA -0.044 nan 4.420 nan 0.000 0.225 191 P C -0.690 176.627 177.300 0.028 0.000 1.156 191 P CA 0.954 64.067 63.100 0.022 0.000 0.787 191 P CB 0.390 32.107 31.700 0.029 0.000 0.802 192 D N -3.245 117.181 120.400 0.044 0.000 2.851 192 D HA 0.063 4.694 4.640 -0.016 0.000 0.339 192 D C -0.258 176.073 176.300 0.052 0.000 1.347 192 D CA -0.619 53.406 54.000 0.042 0.000 0.888 192 D CB -0.483 40.338 40.800 0.035 0.000 1.431 192 D HN -0.263 nan 8.370 nan 0.000 0.509 193 D N -0.731 119.698 120.400 0.048 0.000 2.363 193 D HA -0.079 4.551 4.640 -0.016 0.000 0.220 193 D C 1.399 177.731 176.300 0.053 0.000 0.994 193 D CA 0.996 55.028 54.000 0.054 0.000 0.890 193 D CB -0.389 40.439 40.800 0.048 0.000 0.906 193 D HN 0.296 nan 8.370 nan 0.000 0.530 194 S N -0.320 115.408 115.700 0.047 0.000 2.453 194 S HA -0.055 4.406 4.470 -0.016 0.000 0.231 194 S C 0.977 175.609 174.600 0.054 0.000 1.005 194 S CA -0.409 57.818 58.200 0.045 0.000 0.949 194 S CB -0.567 62.656 63.200 0.037 0.000 0.774 194 S HN 0.212 nan 8.310 nan 0.000 0.510 195 L N 3.471 124.734 121.223 0.067 0.000 2.454 195 L HA 0.322 4.653 4.340 -0.016 0.000 0.284 195 L C 0.278 177.202 176.870 0.089 0.000 1.139 195 L CA -0.148 54.741 54.840 0.083 0.000 0.911 195 L CB -0.329 41.791 42.059 0.101 0.000 1.262 195 L HN 0.321 nan 8.230 nan 0.000 0.453 196 E N 6.450 126.696 120.200 0.077 0.000 2.493 196 E HA 0.057 4.397 4.350 -0.016 0.000 0.255 196 E C -2.135 174.521 176.600 0.094 0.000 0.999 196 E CA -1.311 55.133 56.400 0.072 0.000 0.934 196 E CB 0.550 30.276 29.700 0.043 0.000 0.940 196 E HN 0.420 nan 8.360 nan 0.000 0.473 197 P HA -0.041 nan 4.420 nan 0.000 0.272 197 P C -0.024 177.353 177.300 0.127 0.000 1.240 197 P CA -0.148 63.033 63.100 0.135 0.000 0.791 197 P CB 0.365 32.134 31.700 0.114 0.000 0.978 198 F N 1.351 121.310 119.950 0.015 0.000 2.065 198 F HA -0.251 4.268 4.527 -0.013 0.000 0.298 198 F C 2.015 177.777 175.800 -0.063 0.000 1.112 198 F CA 1.547 59.500 58.000 -0.079 0.000 1.212 198 F CB -0.622 38.240 39.000 -0.231 0.000 0.975 198 F HN 0.189 nan 8.300 nan 0.000 0.476 199 F N 1.441 121.306 119.950 -0.142 0.000 2.171 199 F HA -0.158 4.358 4.527 -0.018 0.000 0.300 199 F C 1.945 177.626 175.800 -0.198 0.000 1.090 199 F CA 2.135 60.002 58.000 -0.222 0.000 1.293 199 F CB -0.664 38.299 39.000 -0.061 0.000 1.013 199 F HN 0.039 nan 8.300 nan 0.000 0.486 200 D N -0.801 119.621 120.400 0.036 0.000 2.104 200 D HA -0.196 4.434 4.640 -0.016 0.000 0.194 200 D C 2.358 178.567 176.300 -0.151 0.000 0.994 200 D CA 1.857 55.853 54.000 -0.007 0.000 0.830 200 D CB -0.286 40.549 40.800 0.059 0.000 0.959 200 D HN 0.172 nan 8.370 nan 0.000 0.452 201 S N 0.319 115.889 115.700 -0.216 0.000 2.356 201 S HA -0.153 4.307 4.470 -0.016 0.000 0.223 201 S C 1.840 176.207 174.600 -0.387 0.000 1.032 201 S CA 0.477 58.522 58.200 -0.260 0.000 1.005 201 S CB -0.402 62.652 63.200 -0.243 0.000 0.867 201 S HN 0.186 nan 8.310 nan 0.000 0.449 202 L N 2.146 122.980 121.223 -0.649 0.000 1.990 202 L HA -0.105 4.226 4.340 -0.016 0.000 0.213 202 L C 2.238 178.818 176.870 -0.483 0.000 1.072 202 L CA 1.744 56.170 54.840 -0.689 0.000 0.755 202 L CB -0.769 40.671 42.059 -1.033 0.000 0.889 202 L HN 0.152 nan 8.230 nan 0.000 0.432 203 V N -0.307 119.320 119.914 -0.479 0.000 2.307 203 V HA -0.289 3.821 4.120 -0.016 0.000 0.245 203 V C 2.590 178.564 176.094 -0.200 0.000 1.045 203 V CA 2.152 64.276 62.300 -0.293 0.000 1.024 203 V CB -0.700 31.017 31.823 -0.177 0.000 0.651 203 V HN 0.464 nan 8.190 nan 0.000 0.449 204 K N -0.207 120.088 120.400 -0.175 0.000 2.063 204 K HA -0.232 4.079 4.320 -0.016 0.000 0.208 204 K C 2.181 178.680 176.600 -0.168 0.000 1.048 204 K CA 1.765 57.969 56.287 -0.138 0.000 0.928 204 K CB -0.190 32.248 32.500 -0.102 0.000 0.713 204 K HN 0.558 nan 8.250 nan 0.000 0.442 205 Q N -0.048 119.637 119.800 -0.192 0.000 2.354 205 Q HA -0.013 4.317 4.340 -0.016 0.000 0.203 205 Q C 0.770 176.648 176.000 -0.202 0.000 0.933 205 Q CA 0.832 56.529 55.803 -0.176 0.000 0.901 205 Q CB 0.631 29.274 28.738 -0.158 0.000 1.007 205 Q HN 0.346 nan 8.270 nan 0.000 0.495 206 T N -3.792 110.624 114.554 -0.229 0.000 2.910 206 T HA 0.282 4.623 4.350 -0.016 0.000 0.287 206 T C 0.005 174.549 174.700 -0.260 0.000 1.050 206 T CA -0.768 61.207 62.100 -0.208 0.000 1.011 206 T CB 1.068 69.856 68.868 -0.133 0.000 1.195 206 T HN 0.038 nan 8.240 nan 0.000 0.540 207 H N -0.783 118.259 119.070 -0.047 0.000 2.536 207 H HA 0.403 4.949 4.556 -0.017 0.000 0.276 207 H C 0.377 175.696 175.328 -0.015 0.000 1.019 207 H CA -0.172 55.861 56.048 -0.026 0.000 1.159 207 H CB -0.166 29.589 29.762 -0.013 0.000 1.373 207 H HN 0.271 nan 8.280 nan 0.000 0.584 208 V N 3.430 123.361 119.914 0.029 0.000 2.509 208 V HA -0.029 4.081 4.120 -0.016 0.000 0.297 208 V C -1.790 174.332 176.094 0.047 0.000 1.014 208 V CA -1.178 61.138 62.300 0.027 0.000 1.127 208 V CB 0.320 32.103 31.823 -0.068 0.000 0.925 208 V HN 0.218 nan 8.190 nan 0.000 0.480 209 P HA 0.019 nan 4.420 nan 0.000 0.266 209 P C 0.000 177.420 177.300 0.200 0.000 1.195 209 P CA -0.126 63.061 63.100 0.144 0.000 0.768 209 P CB 0.278 32.080 31.700 0.169 0.000 0.838 210 N N 3.112 121.936 118.700 0.206 0.000 3.103 210 N HA 0.182 4.912 4.740 -0.016 0.000 0.305 210 N C -0.994 174.723 175.510 0.344 0.000 1.232 210 N CA 0.332 53.583 53.050 0.336 0.000 1.190 210 N CB -1.169 37.463 38.487 0.243 0.000 1.461 210 N HN 0.330 nan 8.380 nan 0.000 0.538 211 L N 2.045 123.522 121.223 0.424 0.000 2.592 211 L HA 0.535 4.865 4.340 -0.016 0.000 0.258 211 L C -1.782 175.258 176.870 0.283 0.000 0.926 211 L CA -0.897 54.055 54.840 0.188 0.000 0.885 211 L CB 0.923 43.041 42.059 0.098 0.000 1.380 211 L HN 0.162 nan 8.230 nan 0.000 0.415 212 F N 1.680 121.593 119.950 -0.062 0.000 2.626 212 F HA 0.924 5.440 4.527 -0.018 0.000 0.311 212 F C -1.047 174.674 175.800 -0.131 0.000 1.088 212 F CA -0.581 57.361 58.000 -0.096 0.000 0.949 212 F CB 1.878 40.753 39.000 -0.208 0.000 1.322 212 F HN 0.420 nan 8.300 nan 0.000 0.461 213 S N 1.988 117.694 115.700 0.010 0.000 2.541 213 S HA 0.805 5.266 4.470 -0.016 0.000 0.280 213 S C -1.547 173.042 174.600 -0.019 0.000 1.112 213 S CA -0.802 57.272 58.200 -0.210 0.000 0.925 213 S CB 1.673 64.586 63.200 -0.478 0.000 1.067 213 S HN 0.860 nan 8.310 nan 0.000 0.479 214 L N 2.390 123.576 121.223 -0.061 0.000 2.325 214 L HA 0.538 4.868 4.340 -0.016 0.000 0.281 214 L C -0.114 176.779 176.870 0.039 0.000 1.004 214 L CA -0.387 54.461 54.840 0.013 0.000 0.823 214 L CB 1.842 43.911 42.059 0.017 0.000 1.236 214 L HN 0.759 nan 8.230 nan 0.000 0.415 215 Q N 5.130 125.001 119.800 0.119 0.000 2.462 215 Q HA 0.436 4.766 4.340 -0.016 0.000 0.247 215 Q C -1.410 174.559 176.000 -0.050 0.000 1.044 215 Q CA -0.555 55.330 55.803 0.136 0.000 0.803 215 Q CB 0.959 29.812 28.738 0.191 0.000 1.190 215 Q HN 0.611 nan 8.270 nan 0.000 0.507 216 L N 3.183 124.316 121.223 -0.149 0.000 2.260 216 L HA 0.320 4.650 4.340 -0.016 0.000 0.289 216 L C 0.497 177.323 176.870 -0.074 0.000 1.057 216 L CA -0.680 53.943 54.840 -0.362 0.000 0.811 216 L CB 1.023 42.665 42.059 -0.694 0.000 1.184 216 L HN 0.724 nan 8.230 nan 0.000 0.429 217 c N 2.115 120.744 118.600 0.048 0.000 2.799 217 c HA 0.327 4.888 4.570 -0.016 0.000 0.267 217 c C 1.625 175.785 174.090 0.118 0.000 1.257 217 c CA 0.320 56.697 56.329 0.080 0.000 1.702 217 c CB -0.954 41.593 42.510 0.062 0.000 1.934 217 c HN 1.191 nan 8.230 nan 0.000 0.594 218 G N 1.365 110.314 108.800 0.248 0.000 2.566 218 G HA2 -0.061 3.890 3.960 -0.016 0.000 0.280 218 G HA3 -0.061 3.890 3.960 -0.016 0.000 0.280 218 G C 0.706 175.654 174.900 0.080 0.000 1.225 218 G CA 0.339 45.546 45.100 0.177 0.000 0.966 218 G HN 0.742 nan 8.290 nan 0.000 0.560 219 A N -1.302 121.544 122.820 0.043 0.000 2.134 219 A HA 0.816 5.126 4.320 -0.016 0.000 0.223 219 A C 2.261 179.853 177.584 0.013 0.000 1.738 219 A CA 2.168 54.220 52.037 0.024 0.000 0.722 219 A CB -0.377 18.641 19.000 0.031 0.000 1.346 219 A HN 3.076 nan 8.150 nan 0.000 0.557 229 L N 2.974 124.190 121.223 -0.011 0.000 2.490 229 L HA 0.437 4.767 4.340 -0.016 0.000 0.274 229 L C 1.130 177.996 176.870 -0.007 0.000 1.201 229 L CA 0.333 55.167 54.840 -0.010 0.000 0.869 229 L CB 0.705 42.756 42.059 -0.013 0.000 1.123 229 L HN 0.960 nan 8.230 nan 0.000 0.484 230 A N 3.381 126.199 122.820 -0.004 0.000 2.531 230 A HA 0.195 4.505 4.320 -0.016 0.000 0.236 230 A C 0.386 177.959 177.584 -0.017 0.000 1.062 230 A CA -0.094 51.942 52.037 -0.002 0.000 0.760 230 A CB 0.081 19.089 19.000 0.012 0.000 0.995 230 A HN 0.695 nan 8.150 nan 0.000 0.501 231 S N -0.001 115.689 115.700 -0.017 0.000 2.537 231 S HA 0.485 4.945 4.470 -0.016 0.000 0.275 231 S C 0.150 174.719 174.600 -0.051 0.000 1.272 231 S CA -0.232 57.947 58.200 -0.033 0.000 1.050 231 S CB 0.959 64.150 63.200 -0.016 0.000 0.961 231 S HN 1.243 nan 8.310 nan 0.000 0.496 232 V N 0.702 120.549 119.914 -0.111 0.000 2.715 232 V HA 1.047 5.157 4.120 -0.016 0.000 0.310 232 V C 0.313 176.376 176.094 -0.051 0.000 1.054 232 V CA -0.700 61.538 62.300 -0.103 0.000 0.928 232 V CB 1.364 33.013 31.823 -0.290 0.000 1.007 232 V HN 0.844 nan 8.190 nan 0.000 0.437 233 G N 0.367 109.219 108.800 0.086 0.000 2.600 233 G HA2 0.950 4.901 3.960 -0.016 0.000 0.303 233 G HA3 0.950 4.901 3.960 -0.016 0.000 0.303 233 G C -0.332 174.692 174.900 0.207 0.000 1.253 233 G CA -0.458 44.701 45.100 0.099 0.000 0.974 233 G HN 1.658 nan 8.290 nan 0.000 0.483 234 G N -1.365 107.498 108.800 0.105 0.000 2.342 234 G HA2 0.559 4.509 3.960 -0.016 0.000 0.297 234 G HA3 0.559 4.509 3.960 -0.016 0.000 0.297 234 G C -1.305 173.597 174.900 0.004 0.000 1.313 234 G CA -0.223 44.894 45.100 0.028 0.000 0.830 234 G HN 1.116 nan 8.290 nan 0.000 0.506 235 S N -0.307 115.390 115.700 -0.005 0.000 2.538 235 S HA 0.673 5.134 4.470 -0.016 0.000 0.288 235 S C -0.477 174.138 174.600 0.026 0.000 1.108 235 S CA -0.536 57.676 58.200 0.020 0.000 0.971 235 S CB 1.777 65.001 63.200 0.040 0.000 1.041 235 S HN 0.774 nan 8.310 nan 0.000 0.483 236 M N 4.451 124.068 119.600 0.027 0.000 2.072 236 M HA 0.475 4.945 4.480 -0.016 0.000 0.331 236 M C -1.737 174.601 176.300 0.065 0.000 1.004 236 M CA -0.710 54.611 55.300 0.036 0.000 0.952 236 M CB 0.231 32.820 32.600 -0.018 0.000 1.511 236 M HN 0.465 nan 8.290 nan 0.000 0.422 237 I N 7.017 127.627 120.570 0.068 0.000 2.297 237 I HA 0.331 4.491 4.170 -0.016 0.000 0.291 237 I C -0.159 175.983 176.117 0.042 0.000 1.033 237 I CA -0.425 60.864 61.300 -0.019 0.000 1.253 237 I CB 0.312 38.195 38.000 -0.194 0.000 1.396 237 I HN 0.736 nan 8.210 nan 0.000 0.476 238 I N 4.884 125.532 120.570 0.130 0.000 2.353 238 I HA 0.438 4.598 4.170 -0.016 0.000 0.293 238 I C 1.183 177.457 176.117 0.261 0.000 0.992 238 I CA 0.065 61.528 61.300 0.272 0.000 1.268 238 I CB 1.533 39.711 38.000 0.296 0.000 1.387 238 I HN 0.857 nan 8.210 nan 0.000 0.478 239 G N 3.847 112.832 108.800 0.309 0.000 2.157 239 G HA2 -0.072 3.879 3.960 -0.016 0.000 0.239 239 G HA3 -0.072 3.879 3.960 -0.016 0.000 0.239 239 G C 0.210 175.302 174.900 0.320 0.000 0.982 239 G CA -0.193 45.091 45.100 0.305 0.000 0.650 239 G HN 1.244 nan 8.290 nan 0.000 0.527 240 G N -1.320 107.553 108.800 0.121 0.000 2.342 240 G HA2 0.564 4.514 3.960 -0.016 0.000 0.297 240 G HA3 0.564 4.514 3.960 -0.016 0.000 0.297 240 G C -1.497 173.287 174.900 -0.194 0.000 1.313 240 G CA -0.437 44.712 45.100 0.081 0.000 0.830 240 G HN 0.764 nan 8.290 nan 0.000 0.506 241 I N 1.084 121.653 120.570 -0.002 0.000 2.406 241 I HA 0.302 4.462 4.170 -0.016 0.000 0.290 241 I C -1.109 175.081 176.117 0.123 0.000 0.999 241 I CA -0.618 60.717 61.300 0.059 0.000 1.124 241 I CB 2.060 40.095 38.000 0.058 0.000 1.289 241 I HN 0.340 nan 8.210 nan 0.000 0.441 242 D N 5.899 126.340 120.400 0.068 0.000 2.443 242 D HA 0.148 4.778 4.640 -0.016 0.000 0.221 242 D C 1.131 177.432 176.300 0.002 0.000 1.097 242 D CA -0.143 53.917 54.000 0.100 0.000 0.865 242 D CB 0.606 41.396 40.800 -0.017 0.000 1.034 242 D HN 0.510 nan 8.370 nan 0.000 0.511 243 H N 1.482 120.583 119.070 0.052 0.000 2.489 243 H HA -0.112 4.434 4.556 -0.016 0.000 0.293 243 H C 1.774 176.872 175.328 -0.383 0.000 1.066 243 H CA 1.234 57.175 56.048 -0.179 0.000 1.305 243 H CB 0.391 30.083 29.762 -0.116 0.000 1.386 243 H HN 0.382 nan 8.280 nan 0.000 0.551 244 S N 0.575 116.210 115.700 -0.107 0.000 2.561 244 S HA 0.013 4.473 4.470 -0.016 0.000 0.225 244 S C 1.907 176.385 174.600 -0.204 0.000 0.977 244 S CA 0.088 58.204 58.200 -0.141 0.000 0.926 244 S CB -0.380 62.787 63.200 -0.056 0.000 0.769 244 S HN 0.304 nan 8.310 nan 0.000 0.533 245 L N 0.114 121.145 121.223 -0.321 0.000 2.418 245 L HA 0.262 4.593 4.340 -0.016 0.000 0.218 245 L C 0.546 177.260 176.870 -0.259 0.000 1.125 245 L CA 0.125 54.721 54.840 -0.407 0.000 0.835 245 L CB -0.290 41.237 42.059 -0.886 0.000 0.953 245 L HN 0.610 nan 8.230 nan 0.000 0.454 246 Y N -2.157 117.963 120.300 -0.299 0.000 2.615 246 Y HA 0.632 5.171 4.550 -0.019 0.000 0.341 246 Y C -0.276 175.602 175.900 -0.037 0.000 1.089 246 Y CA -1.606 56.430 58.100 -0.106 0.000 1.049 246 Y CB 0.855 39.309 38.460 -0.010 0.000 1.296 246 Y HN -0.105 nan 8.280 nan 0.000 0.470 247 T N -0.744 113.854 114.554 0.072 0.000 2.932 247 T HA 0.799 5.139 4.350 -0.016 0.000 0.289 247 T C 0.450 175.252 174.700 0.170 0.000 1.039 247 T CA -0.151 61.953 62.100 0.007 0.000 1.024 247 T CB 1.070 69.949 68.868 0.019 0.000 1.090 247 T HN 2.249 nan 8.240 nan 0.000 0.496 248 G N 1.508 110.376 108.800 0.114 0.000 2.525 248 G HA2 -0.092 3.858 3.960 -0.016 0.000 0.248 248 G HA3 -0.092 3.858 3.960 -0.016 0.000 0.248 248 G C -0.222 174.814 174.900 0.226 0.000 1.238 248 G CA -0.252 44.939 45.100 0.152 0.000 0.926 248 G HN 1.238 nan 8.290 nan 0.000 0.574 249 S N -0.202 115.604 115.700 0.177 0.000 2.541 249 S HA 0.627 5.087 4.470 -0.016 0.000 0.283 249 S C 0.380 174.951 174.600 -0.048 0.000 1.196 249 S CA -0.525 57.714 58.200 0.064 0.000 1.062 249 S CB 1.453 64.644 63.200 -0.014 0.000 1.009 249 S HN 0.630 nan 8.310 nan 0.000 0.502 250 L N 2.972 124.030 121.223 -0.274 0.000 2.315 250 L HA 0.305 4.636 4.340 -0.016 0.000 0.283 250 L C -1.074 175.313 176.870 -0.805 0.000 1.089 250 L CA -0.215 54.279 54.840 -0.577 0.000 0.833 250 L CB 0.368 42.006 42.059 -0.702 0.000 1.170 250 L HN 0.671 nan 8.230 nan 0.000 0.442 251 W N 3.419 124.220 121.300 -0.832 0.000 2.520 251 W HA 0.410 5.059 4.660 -0.018 0.000 0.323 251 W C -0.641 175.171 176.519 -1.178 0.000 1.062 251 W CA -0.178 56.518 57.345 -1.081 0.000 1.215 251 W CB 1.103 29.595 29.460 -1.613 0.000 1.340 251 W HN 0.248 nan 8.180 nan 0.000 0.516 252 Y N 1.674 121.796 120.300 -0.296 0.000 2.360 252 Y HA 0.484 5.024 4.550 -0.016 0.000 0.337 252 Y C 0.559 176.649 175.900 0.316 0.000 1.039 252 Y CA -0.779 57.304 58.100 -0.028 0.000 1.109 252 Y CB 2.078 40.496 38.460 -0.070 0.000 1.201 252 Y HN 0.129 nan 8.280 nan 0.000 0.458 253 T N 5.553 120.447 114.554 0.566 0.000 2.829 253 T HA 0.442 4.782 4.350 -0.016 0.000 0.280 253 T C -2.827 172.046 174.700 0.287 0.000 0.999 253 T CA -2.571 59.815 62.100 0.476 0.000 0.983 253 T CB 0.921 70.024 68.868 0.392 0.000 0.968 253 T HN 0.291 nan 8.240 nan 0.000 0.446 254 P HA 0.242 nan 4.420 nan 0.000 0.271 254 P C -0.331 177.065 177.300 0.160 0.000 1.216 254 P CA -0.207 62.987 63.100 0.157 0.000 0.776 254 P CB 0.485 32.260 31.700 0.126 0.000 0.881 255 I N 3.763 124.426 120.570 0.156 0.000 2.494 255 I HA 0.086 4.246 4.170 -0.016 0.000 0.289 255 I C 2.173 178.375 176.117 0.141 0.000 1.106 255 I CA 0.040 61.451 61.300 0.186 0.000 1.369 255 I CB 0.327 38.461 38.000 0.224 0.000 1.410 255 I HN 0.429 nan 8.210 nan 0.000 0.523 256 R N 5.775 126.374 120.500 0.165 0.000 2.115 256 R HA 0.022 4.352 4.340 -0.016 0.000 0.230 256 R C 0.702 177.059 176.300 0.095 0.000 1.111 256 R CA 1.169 57.348 56.100 0.132 0.000 0.976 256 R CB 0.287 30.686 30.300 0.165 0.000 0.870 256 R HN 0.638 nan 8.270 nan 0.000 0.445 257 R N -0.315 120.271 120.500 0.144 0.000 2.604 257 R HA 0.090 4.421 4.340 -0.016 0.000 0.261 257 R C -1.676 174.685 176.300 0.103 0.000 1.080 257 R CA -0.514 55.611 56.100 0.043 0.000 0.917 257 R CB 1.474 31.711 30.300 -0.105 0.000 1.252 257 R HN 0.072 nan 8.270 nan 0.000 0.456 258 E N 4.669 124.753 120.200 -0.194 0.000 1.964 258 E HA 0.105 4.445 4.350 -0.016 0.000 0.264 258 E C -0.236 176.246 176.600 -0.197 0.000 1.120 258 E CA -0.122 55.864 56.400 -0.690 0.000 1.061 258 E CB 0.268 29.218 29.700 -1.250 0.000 1.190 258 E HN 0.477 nan 8.360 nan 0.000 0.459 259 W N 1.223 122.429 121.300 -0.157 0.000 4.526 259 W HA 0.210 4.862 4.660 -0.014 0.000 0.175 259 W C -0.115 176.364 176.519 -0.066 0.000 3.132 259 W CA -0.289 57.017 57.345 -0.065 0.000 1.746 259 W CB -0.749 28.658 29.460 -0.088 0.000 1.875 259 W HN 0.026 nan 8.180 nan 0.000 0.544 260 Y N 0.710 120.701 120.300 -0.515 0.000 2.240 260 Y HA 0.200 4.739 4.550 -0.017 0.000 0.341 260 Y C 0.055 175.880 175.900 -0.125 0.000 1.326 260 Y CA -0.090 57.763 58.100 -0.413 0.000 1.569 260 Y CB -0.095 37.958 38.460 -0.678 0.000 1.426 260 Y HN -0.138 nan 8.280 nan 0.000 0.587 261 Y N 0.760 121.252 120.300 0.319 0.000 2.570 261 Y HA 0.103 4.645 4.550 -0.014 0.000 0.336 261 Y C 0.447 176.492 175.900 0.242 0.000 1.284 261 Y CA -0.347 57.959 58.100 0.345 0.000 1.761 261 Y CB -0.429 38.266 38.460 0.391 0.000 1.724 261 Y HN 0.420 nan 8.280 nan 0.000 0.455 262 E N 2.475 122.877 120.200 0.336 0.000 2.316 262 E HA 0.422 4.763 4.350 -0.016 0.000 0.275 262 E C -0.693 176.060 176.600 0.255 0.000 1.029 262 E CA -0.475 56.099 56.400 0.291 0.000 0.871 262 E CB 0.781 30.763 29.700 0.471 0.000 1.022 262 E HN 0.394 nan 8.360 nan 0.000 0.418 263 V N 1.576 121.604 119.914 0.190 0.000 3.158 263 V HA 0.582 4.692 4.120 -0.016 0.000 0.311 263 V C -0.684 175.479 176.094 0.114 0.000 1.181 263 V CA -1.109 61.281 62.300 0.150 0.000 1.054 263 V CB 1.801 33.700 31.823 0.126 0.000 1.085 263 V HN 0.510 nan 8.190 nan 0.000 0.446 264 I N 2.008 122.627 120.570 0.082 0.000 2.406 264 I HA 0.518 4.678 4.170 -0.016 0.000 0.290 264 I C -0.464 175.657 176.117 0.007 0.000 0.999 264 I CA -0.552 60.790 61.300 0.070 0.000 1.124 264 I CB 1.467 39.517 38.000 0.082 0.000 1.289 264 I HN 0.585 nan 8.210 nan 0.000 0.441 265 I N 6.646 127.231 120.570 0.025 0.000 2.321 265 I HA 0.166 4.326 4.170 -0.016 0.000 0.291 265 I C 1.164 177.329 176.117 0.081 0.000 0.998 265 I CA -0.322 60.960 61.300 -0.029 0.000 1.227 265 I CB 1.699 39.663 38.000 -0.061 0.000 1.368 265 I HN 0.477 nan 8.210 nan 0.000 0.466 266 V N 2.948 122.879 119.914 0.028 0.000 3.644 266 V HA 0.377 4.487 4.120 -0.016 0.000 0.267 266 V C 0.608 176.767 176.094 0.108 0.000 1.277 266 V CA 0.224 62.577 62.300 0.088 0.000 1.096 266 V CB -0.209 31.629 31.823 0.025 0.000 0.828 266 V HN 0.870 nan 8.190 nan 0.000 0.446 267 R N -0.159 120.314 120.500 -0.046 0.000 2.644 267 R HA 0.596 4.926 4.340 -0.016 0.000 0.257 267 R C -2.420 173.671 176.300 -0.349 0.000 1.082 267 R CA 0.021 56.011 56.100 -0.183 0.000 0.927 267 R CB 2.432 32.487 30.300 -0.410 0.000 1.258 267 R HN 0.317 nan 8.270 nan 0.000 0.459 268 V N 2.375 121.996 119.914 -0.489 0.000 2.841 268 V HA 0.708 4.818 4.120 -0.016 0.000 0.310 268 V C -1.560 174.446 176.094 -0.145 0.000 1.090 268 V CA -0.285 61.818 62.300 -0.327 0.000 0.930 268 V CB 2.096 33.599 31.823 -0.533 0.000 1.014 268 V HN 0.941 nan 8.190 nan 0.000 0.425 269 E N 6.627 126.797 120.200 -0.050 0.000 2.314 269 E HA 0.579 4.919 4.350 -0.016 0.000 0.272 269 E C -1.468 175.122 176.600 -0.016 0.000 0.884 269 E CA -1.077 55.309 56.400 -0.023 0.000 0.753 269 E CB 2.617 32.319 29.700 0.004 0.000 1.213 269 E HN 0.545 nan 8.360 nan 0.000 0.432 270 I N 2.601 123.167 120.570 -0.007 0.000 2.328 270 I HA 0.203 4.364 4.170 -0.016 0.000 0.287 270 I C -0.098 176.042 176.117 0.038 0.000 1.012 270 I CA -0.860 60.449 61.300 0.015 0.000 1.195 270 I CB -0.078 37.928 38.000 0.009 0.000 1.350 270 I HN 0.669 nan 8.210 nan 0.000 0.464 271 N N 5.334 124.070 118.700 0.060 0.000 2.708 271 N HA -0.185 4.546 4.740 -0.016 0.000 0.255 271 N C 1.218 176.754 175.510 0.043 0.000 1.046 271 N CA 1.227 54.316 53.050 0.065 0.000 0.715 271 N CB -0.845 37.687 38.487 0.074 0.000 0.895 271 N HN 1.094 nan 8.380 nan 0.000 0.545 272 G N -0.993 107.828 108.800 0.034 0.000 2.257 272 G HA2 -0.400 3.551 3.960 -0.016 0.000 0.267 272 G HA3 -0.400 3.551 3.960 -0.016 0.000 0.267 272 G C 0.074 174.979 174.900 0.009 0.000 0.984 272 G CA 1.031 46.147 45.100 0.026 0.000 0.626 272 G HN 0.755 nan 8.290 nan 0.000 0.540 273 Q N 1.492 121.297 119.800 0.008 0.000 2.337 273 Q HA 0.497 4.827 4.340 -0.016 0.000 0.255 273 Q C -0.039 175.951 176.000 -0.017 0.000 0.997 273 Q CA -0.437 55.363 55.803 -0.005 0.000 0.925 273 Q CB 0.750 29.488 28.738 -0.000 0.000 1.212 273 Q HN 0.270 nan 8.270 nan 0.000 0.436 274 D N 3.571 123.951 120.400 -0.033 0.000 2.493 274 D HA -0.079 4.552 4.640 -0.016 0.000 0.240 274 D C 0.524 176.819 176.300 -0.010 0.000 1.142 274 D CA 0.368 54.343 54.000 -0.043 0.000 0.872 274 D CB 0.841 41.603 40.800 -0.063 0.000 1.173 274 D HN 0.789 nan 8.370 nan 0.000 0.467 275 L N 3.089 124.323 121.223 0.019 0.000 2.465 275 L HA -0.055 4.276 4.340 -0.016 0.000 0.224 275 L C 1.076 177.984 176.870 0.062 0.000 1.145 275 L CA 0.362 55.237 54.840 0.058 0.000 0.834 275 L CB -0.386 41.750 42.059 0.127 0.000 0.944 275 L HN 0.590 nan 8.230 nan 0.000 0.451 276 K N 0.448 120.879 120.400 0.052 0.000 3.148 276 K HA -0.188 4.122 4.320 -0.016 0.000 0.267 276 K C -0.222 176.374 176.600 -0.007 0.000 0.996 276 K CA 0.651 56.946 56.287 0.013 0.000 0.737 276 K CB -1.281 31.213 32.500 -0.011 0.000 1.308 276 K HN 0.324 nan 8.250 nan 0.000 0.470 277 M N 0.600 120.199 119.600 -0.003 0.000 2.472 277 M HA 0.151 4.622 4.480 -0.016 0.000 0.331 277 M C 0.329 176.478 176.300 -0.251 0.000 1.170 277 M CA -0.854 54.346 55.300 -0.167 0.000 1.009 277 M CB 1.250 33.660 32.600 -0.317 0.000 1.672 277 M HN 0.034 nan 8.290 nan 0.000 0.453 278 D N 1.827 122.094 120.400 -0.222 0.000 2.586 278 D HA -0.056 4.574 4.640 -0.016 0.000 0.234 278 D C 1.152 177.248 176.300 -0.340 0.000 1.132 278 D CA 0.012 53.893 54.000 -0.198 0.000 0.860 278 D CB 0.887 41.599 40.800 -0.147 0.000 1.159 278 D HN 0.854 nan 8.370 nan 0.000 0.490 279 c N 3.815 122.283 118.600 -0.220 0.000 2.422 279 c HA -0.019 4.541 4.570 -0.016 0.000 0.286 279 c C 2.056 176.075 174.090 -0.119 0.000 1.412 279 c CA -0.093 56.129 56.329 -0.178 0.000 1.786 279 c CB -0.651 41.901 42.510 0.070 0.000 1.835 279 c HN 0.604 nan 8.230 nan 0.000 0.533 280 K N 0.946 121.301 120.400 -0.074 0.000 2.209 280 K HA -0.096 4.214 4.320 -0.016 0.000 0.204 280 K C 2.078 178.701 176.600 0.039 0.000 1.048 280 K CA 1.322 57.647 56.287 0.062 0.000 0.940 280 K CB -0.151 32.409 32.500 0.101 0.000 0.729 280 K HN 0.594 nan 8.250 nan 0.000 0.451 281 E N 0.059 120.149 120.200 -0.183 0.000 2.204 281 E HA -0.156 4.185 4.350 -0.016 0.000 0.194 281 E C 1.691 178.253 176.600 -0.064 0.000 0.989 281 E CA 1.126 57.406 56.400 -0.200 0.000 0.824 281 E CB -0.112 29.383 29.700 -0.341 0.000 0.756 281 E HN 0.420 nan 8.360 nan 0.000 0.477 282 Y N 0.872 121.203 120.300 0.052 0.000 2.439 282 Y HA 0.016 4.556 4.550 -0.015 0.000 0.292 282 Y C 1.189 177.116 175.900 0.044 0.000 1.130 282 Y CA 0.493 58.614 58.100 0.035 0.000 1.254 282 Y CB -0.032 38.431 38.460 0.006 0.000 1.000 282 Y HN 0.021 nan 8.280 nan 0.000 0.554 283 N N -0.913 117.903 118.700 0.194 0.000 2.480 283 N HA 0.005 4.736 4.740 -0.016 0.000 0.281 283 N C -1.218 174.365 175.510 0.121 0.000 1.381 283 N CA -0.106 53.038 53.050 0.156 0.000 0.903 283 N CB 0.243 38.839 38.487 0.181 0.000 1.274 283 N HN 0.198 nan 8.380 nan 0.000 0.505 284 Y N 2.616 122.828 120.300 -0.147 0.000 2.417 284 Y HA 0.198 4.738 4.550 -0.016 0.000 0.336 284 Y C 0.620 176.313 175.900 -0.345 0.000 0.961 284 Y CA -1.106 56.696 58.100 -0.497 0.000 1.215 284 Y CB 0.569 38.724 38.460 -0.509 0.000 1.120 284 Y HN 0.036 nan 8.280 nan 0.000 0.499 285 D N 4.584 124.599 120.400 -0.643 0.000 2.340 285 D HA 0.098 4.728 4.640 -0.016 0.000 0.217 285 D C -0.539 175.751 176.300 -0.016 0.000 1.081 285 D CA 0.003 53.723 54.000 -0.467 0.000 0.842 285 D CB 0.293 40.904 40.800 -0.316 0.000 0.934 285 D HN 0.657 nan 8.370 nan 0.000 0.511 286 K N -1.743 118.642 120.400 -0.024 0.000 2.660 286 K HA 0.432 4.743 4.320 -0.016 0.000 0.285 286 K C -1.794 174.810 176.600 0.007 0.000 0.997 286 K CA -0.797 55.537 56.287 0.080 0.000 0.861 286 K CB 1.065 33.643 32.500 0.131 0.000 1.469 286 K HN -0.179 nan 8.250 nan 0.000 0.395 287 S N 1.283 117.011 115.700 0.047 0.000 2.500 287 S HA 0.717 5.178 4.470 -0.016 0.000 0.301 287 S C -0.546 174.062 174.600 0.014 0.000 1.092 287 S CA -0.853 57.355 58.200 0.015 0.000 1.030 287 S CB 0.641 63.866 63.200 0.043 0.000 1.031 287 S HN 0.575 nan 8.310 nan 0.000 0.483 288 I N -0.791 119.764 120.570 -0.025 0.000 2.865 288 I HA 0.753 4.914 4.170 -0.016 0.000 0.302 288 I C -1.272 174.895 176.117 0.083 0.000 1.140 288 I CA -1.273 60.039 61.300 0.020 0.000 1.021 288 I CB 1.887 39.809 38.000 -0.129 0.000 1.233 288 I HN 0.259 nan 8.210 nan 0.000 0.427 289 V N 3.045 123.076 119.914 0.195 0.000 2.348 289 V HA 0.374 4.484 4.120 -0.016 0.000 0.270 289 V C -0.812 175.437 176.094 0.258 0.000 1.037 289 V CA 0.117 62.552 62.300 0.224 0.000 0.872 289 V CB 0.631 32.588 31.823 0.224 0.000 1.002 289 V HN 0.750 nan 8.190 nan 0.000 0.464 290 D N 3.092 123.590 120.400 0.163 0.000 2.421 290 D HA 0.235 4.865 4.640 -0.016 0.000 0.254 290 D C 1.097 177.443 176.300 0.078 0.000 1.238 290 D CA -0.085 53.985 54.000 0.116 0.000 0.919 290 D CB 1.902 42.734 40.800 0.054 0.000 1.152 290 D HN 0.458 nan 8.370 nan 0.000 0.552 291 S N 1.401 117.132 115.700 0.052 0.000 2.474 291 S HA -0.003 4.458 4.470 -0.016 0.000 0.235 291 S C 1.790 176.398 174.600 0.013 0.000 0.997 291 S CA 0.617 58.827 58.200 0.018 0.000 0.949 291 S CB 0.045 63.209 63.200 -0.060 0.000 0.766 291 S HN 0.408 nan 8.310 nan 0.000 0.517 292 G N 0.327 109.118 108.800 -0.016 0.000 3.088 292 G HA2 0.303 4.253 3.960 -0.016 0.000 0.212 292 G HA3 0.303 4.253 3.960 -0.016 0.000 0.212 292 G C 0.036 174.921 174.900 -0.025 0.000 1.173 292 G CA -0.050 45.019 45.100 -0.052 0.000 0.779 292 G HN 0.470 nan 8.290 nan 0.000 0.540 293 T N -0.560 113.998 114.554 0.006 0.000 2.807 293 T HA 0.358 4.699 4.350 -0.016 0.000 0.279 293 T C 1.374 176.094 174.700 0.034 0.000 0.993 293 T CA 0.079 62.182 62.100 0.006 0.000 0.970 293 T CB 1.932 70.794 68.868 -0.010 0.000 0.950 293 T HN 0.068 nan 8.240 nan 0.000 0.441 294 T N 2.603 117.177 114.554 0.034 0.000 2.896 294 T HA 0.017 4.357 4.350 -0.016 0.000 0.263 294 T C 0.818 175.540 174.700 0.036 0.000 1.050 294 T CA 0.775 62.907 62.100 0.053 0.000 1.140 294 T CB -0.122 68.774 68.868 0.047 0.000 0.877 294 T HN 0.348 nan 8.240 nan 0.000 0.457 295 N N 1.300 120.002 118.700 0.004 0.000 2.463 295 N HA 0.388 5.118 4.740 -0.016 0.000 0.270 295 N C -0.813 174.682 175.510 -0.025 0.000 1.205 295 N CA -0.757 52.278 53.050 -0.025 0.000 0.974 295 N CB 0.853 39.304 38.487 -0.061 0.000 1.197 295 N HN 0.264 nan 8.380 nan 0.000 0.504 296 L N 1.624 122.820 121.223 -0.044 0.000 2.325 296 L HA 0.253 4.584 4.340 -0.016 0.000 0.284 296 L C -0.168 176.666 176.870 -0.061 0.000 1.089 296 L CA 0.140 54.954 54.840 -0.043 0.000 0.836 296 L CB -0.233 41.795 42.059 -0.052 0.000 1.184 296 L HN 0.351 nan 8.230 nan 0.000 0.444 297 R N 6.106 126.574 120.500 -0.054 0.000 2.407 297 R HA 0.681 5.012 4.340 -0.016 0.000 0.303 297 R C -1.189 175.090 176.300 -0.034 0.000 0.981 297 R CA -0.776 55.282 56.100 -0.071 0.000 0.905 297 R CB 1.377 31.623 30.300 -0.091 0.000 1.099 297 R HN 0.607 nan 8.270 nan 0.000 0.459 298 L N 3.566 124.787 121.223 -0.003 0.000 2.381 298 L HA 0.500 4.830 4.340 -0.016 0.000 0.268 298 L C -2.345 174.570 176.870 0.075 0.000 0.997 298 L CA -2.746 52.139 54.840 0.075 0.000 0.818 298 L CB 2.406 44.575 42.059 0.183 0.000 1.310 298 L HN 0.272 nan 8.230 nan 0.000 0.416 299 P HA -0.020 nan 4.420 nan 0.000 0.267 299 P C 0.298 177.695 177.300 0.162 0.000 1.200 299 P CA -0.089 63.072 63.100 0.103 0.000 0.772 299 P CB 0.677 32.480 31.700 0.173 0.000 0.855 300 K N 3.673 124.159 120.400 0.143 0.000 2.049 300 K HA -0.311 4.000 4.320 -0.016 0.000 0.219 300 K C 1.800 178.523 176.600 0.206 0.000 1.056 300 K CA 2.455 58.850 56.287 0.181 0.000 0.946 300 K CB -0.297 32.285 32.500 0.136 0.000 0.723 300 K HN 0.297 nan 8.250 nan 0.000 0.453 301 K N 0.132 120.617 120.400 0.142 0.000 2.103 301 K HA -0.125 4.186 4.320 -0.016 0.000 0.207 301 K C 1.849 178.505 176.600 0.094 0.000 1.048 301 K CA 1.560 57.898 56.287 0.085 0.000 0.930 301 K CB 0.087 32.599 32.500 0.021 0.000 0.716 301 K HN 0.096 nan 8.250 nan 0.000 0.444 302 V N 0.844 120.843 119.914 0.143 0.000 2.407 302 V HA -0.157 3.954 4.120 -0.016 0.000 0.245 302 V C 1.942 178.133 176.094 0.163 0.000 1.041 302 V CA 1.570 63.973 62.300 0.172 0.000 1.040 302 V CB -0.594 31.381 31.823 0.254 0.000 0.671 302 V HN 0.348 nan 8.190 nan 0.000 0.455 303 F N 1.506 121.493 119.950 0.062 0.000 2.095 303 F HA -0.253 4.264 4.527 -0.017 0.000 0.298 303 F C 2.419 178.254 175.800 0.058 0.000 1.104 303 F CA 2.311 60.347 58.000 0.060 0.000 1.232 303 F CB -0.058 38.978 39.000 0.060 0.000 0.987 303 F HN 0.175 nan 8.300 nan 0.000 0.475 304 E N 0.284 120.432 120.200 -0.087 0.000 2.077 304 E HA -0.221 4.120 4.350 -0.016 0.000 0.193 304 E C 2.331 178.811 176.600 -0.200 0.000 0.989 304 E CA 1.117 57.398 56.400 -0.199 0.000 0.800 304 E CB -0.417 29.271 29.700 -0.021 0.000 0.746 304 E HN 0.546 nan 8.360 nan 0.000 0.452 305 A N 1.268 124.029 122.820 -0.097 0.000 1.898 305 A HA -0.065 4.245 4.320 -0.016 0.000 0.216 305 A C 2.363 179.885 177.584 -0.104 0.000 1.181 305 A CA 1.527 53.518 52.037 -0.077 0.000 0.620 305 A CB -0.616 18.377 19.000 -0.013 0.000 0.819 305 A HN 0.293 nan 8.150 nan 0.000 0.442 306 A N -0.417 122.341 122.820 -0.103 0.000 1.877 306 A HA -0.038 4.272 4.320 -0.016 0.000 0.216 306 A C 2.240 179.730 177.584 -0.157 0.000 1.186 306 A CA 1.919 53.897 52.037 -0.097 0.000 0.620 306 A CB -1.027 17.943 19.000 -0.049 0.000 0.822 306 A HN 0.398 nan 8.150 nan 0.000 0.443 307 V N 0.433 120.157 119.914 -0.317 0.000 2.295 307 V HA -0.294 3.816 4.120 -0.016 0.000 0.246 307 V C 2.554 178.373 176.094 -0.459 0.000 1.049 307 V CA 2.470 64.520 62.300 -0.418 0.000 1.024 307 V CB -0.758 30.684 31.823 -0.634 0.000 0.648 307 V HN 0.756 nan 8.190 nan 0.000 0.447 308 K N 0.241 120.432 120.400 -0.347 0.000 2.044 308 K HA -0.260 4.050 4.320 -0.016 0.000 0.210 308 K C 2.434 178.902 176.600 -0.219 0.000 1.049 308 K CA 2.180 58.302 56.287 -0.275 0.000 0.927 308 K CB -0.459 31.932 32.500 -0.182 0.000 0.713 308 K HN 0.388 nan 8.250 nan 0.000 0.443 309 S N -0.070 115.537 115.700 -0.155 0.000 2.402 309 S HA -0.041 4.420 4.470 -0.016 0.000 0.229 309 S C 1.853 176.415 174.600 -0.063 0.000 1.021 309 S CA 1.027 59.174 58.200 -0.089 0.000 0.974 309 S CB -0.253 62.915 63.200 -0.053 0.000 0.800 309 S HN 0.393 nan 8.310 nan 0.000 0.484 310 I N 0.760 121.282 120.570 -0.081 0.000 2.406 310 I HA -0.070 4.091 4.170 -0.016 0.000 0.249 310 I C 2.533 178.636 176.117 -0.023 0.000 1.122 310 I CA 0.857 62.185 61.300 0.048 0.000 1.431 310 I CB -0.196 37.923 38.000 0.198 0.000 1.087 310 I HN 0.206 nan 8.210 nan 0.000 0.424 311 K N 1.091 121.265 120.400 -0.376 0.000 2.026 311 K HA -0.148 4.162 4.320 -0.016 0.000 0.208 311 K C 2.315 178.853 176.600 -0.103 0.000 1.048 311 K CA 1.578 57.630 56.287 -0.393 0.000 0.929 311 K CB -0.265 31.858 32.500 -0.628 0.000 0.713 311 K HN 0.297 nan 8.250 nan 0.000 0.439 312 A N 1.389 124.146 122.820 -0.105 0.000 1.877 312 A HA -0.138 4.173 4.320 -0.016 0.000 0.216 312 A C 2.323 179.903 177.584 -0.007 0.000 1.186 312 A CA 1.972 53.979 52.037 -0.050 0.000 0.620 312 A CB -0.703 18.265 19.000 -0.054 0.000 0.822 312 A HN 0.356 nan 8.150 nan 0.000 0.443 313 A N -0.299 122.531 122.820 0.017 0.000 2.066 313 A HA 0.083 4.394 4.320 -0.016 0.000 0.218 313 A C 2.001 179.605 177.584 0.034 0.000 1.157 313 A CA 1.786 53.847 52.037 0.040 0.000 0.670 313 A CB -0.498 18.549 19.000 0.077 0.000 0.804 313 A HN 1.085 nan 8.150 nan 0.000 0.453 314 S N -0.547 115.183 115.700 0.050 0.000 2.651 314 S HA 0.145 4.605 4.470 -0.016 0.000 0.246 314 S C 1.359 175.999 174.600 0.066 0.000 1.039 314 S CA 0.594 58.790 58.200 -0.007 0.000 1.013 314 S CB -0.419 62.704 63.200 -0.128 0.000 0.861 314 S HN 0.686 nan 8.310 nan 0.000 0.485 315 S N 2.121 117.845 115.700 0.041 0.000 2.365 315 S HA -0.156 4.305 4.470 -0.016 0.000 0.225 315 S C 1.343 175.943 174.600 -0.001 0.000 1.039 315 S CA 1.440 59.658 58.200 0.030 0.000 1.033 315 S CB -2.051 61.149 63.200 -0.000 0.000 0.887 315 S HN 0.941 nan 8.310 nan 0.000 0.447 316 T N 1.313 115.854 114.554 -0.021 0.000 2.866 316 T HA 0.235 4.575 4.350 -0.016 0.000 0.293 316 T C -0.191 174.468 174.700 -0.069 0.000 1.005 316 T CA -0.029 62.045 62.100 -0.043 0.000 1.162 316 T CB -0.448 68.396 68.868 -0.040 0.000 0.968 316 T HN 0.594 nan 8.240 nan 0.000 0.530 317 E N 0.385 120.512 120.200 -0.122 0.000 7.553 317 E HA -0.141 4.199 4.350 -0.016 0.000 0.436 317 E C -0.756 175.583 176.600 -0.435 0.000 0.418 317 E CA 0.015 56.244 56.400 -0.285 0.000 0.779 317 E CB -0.087 29.460 29.700 -0.255 0.000 0.959 317 E HN 0.836 nan 8.360 nan 0.000 0.263 318 K N 2.455 122.547 120.400 -0.514 0.000 2.203 318 K HA 0.712 5.022 4.320 -0.016 0.000 0.251 318 K C -1.364 174.873 176.600 -0.605 0.000 0.944 318 K CA -0.325 55.751 56.287 -0.351 0.000 0.829 318 K CB 0.852 33.273 32.500 -0.131 0.000 1.125 318 K HN 0.274 nan 8.250 nan 0.000 0.430 319 F N 2.911 122.965 119.950 0.174 0.000 2.563 319 F HA 0.470 4.988 4.527 -0.015 0.000 0.316 319 F C -1.872 174.045 175.800 0.195 0.000 1.076 319 F CA -2.337 55.695 58.000 0.054 0.000 0.921 319 F CB 1.492 40.388 39.000 -0.174 0.000 1.209 319 F HN 0.440 nan 8.300 nan 0.000 0.462 320 P HA 0.054 nan 4.420 nan 0.000 0.268 320 P C 0.333 177.858 177.300 0.376 0.000 1.205 320 P CA -0.086 63.165 63.100 0.252 0.000 0.771 320 P CB 0.592 32.390 31.700 0.163 0.000 0.858 321 D N 1.708 122.319 120.400 0.352 0.000 2.384 321 D HA -0.105 4.525 4.640 -0.016 0.000 0.222 321 D C 1.626 178.113 176.300 0.312 0.000 0.976 321 D CA 0.932 55.181 54.000 0.415 0.000 0.915 321 D CB -0.762 40.198 40.800 0.267 0.000 0.896 321 D HN 0.526 nan 8.370 nan 0.000 0.523 322 G N 0.180 109.123 108.800 0.237 0.000 2.484 322 G HA2 -0.195 3.755 3.960 -0.016 0.000 0.218 322 G HA3 -0.195 3.755 3.960 -0.016 0.000 0.218 322 G C 1.193 176.203 174.900 0.184 0.000 1.130 322 G CA 0.293 45.503 45.100 0.183 0.000 0.784 322 G HN 0.329 nan 8.290 nan 0.000 0.543 323 F N 0.241 120.198 119.950 0.013 0.000 2.149 323 F HA 0.121 4.638 4.527 -0.018 0.000 0.294 323 F C 2.161 177.852 175.800 -0.182 0.000 1.095 323 F CA 0.616 58.527 58.000 -0.150 0.000 1.276 323 F CB -0.366 38.422 39.000 -0.352 0.000 1.023 323 F HN 0.176 nan 8.300 nan 0.000 0.480 324 W N 0.848 121.942 121.300 -0.343 0.000 2.421 324 W HA -0.062 4.590 4.660 -0.014 0.000 0.270 324 W C 1.865 178.393 176.519 0.015 0.000 1.233 324 W CA 0.630 57.661 57.345 -0.522 0.000 1.226 324 W CB -0.572 28.711 29.460 -0.294 0.000 1.121 324 W HN 0.023 nan 8.180 nan 0.000 0.579 325 L N 0.370 121.751 121.223 0.263 0.000 2.599 325 L HA 0.202 4.532 4.340 -0.016 0.000 0.230 325 L C 1.975 178.960 176.870 0.192 0.000 1.141 325 L CA 0.722 55.727 54.840 0.275 0.000 0.877 325 L CB -0.917 41.266 42.059 0.206 0.000 1.009 325 L HN 0.266 nan 8.230 nan 0.000 0.447 326 G N 0.023 108.913 108.800 0.150 0.000 2.155 326 G HA2 -0.322 3.628 3.960 -0.016 0.000 0.257 326 G HA3 -0.322 3.628 3.960 -0.016 0.000 0.257 326 G C 0.775 175.728 174.900 0.087 0.000 0.983 326 G CA 0.768 45.935 45.100 0.112 0.000 0.676 326 G HN 0.466 nan 8.290 nan 0.000 0.528 327 E N -0.246 120.012 120.200 0.095 0.000 2.060 327 E HA 0.049 4.389 4.350 -0.016 0.000 0.189 327 E C 1.556 178.210 176.600 0.091 0.000 0.974 327 E CA 1.185 57.636 56.400 0.086 0.000 0.808 327 E CB 0.021 29.773 29.700 0.087 0.000 0.768 327 E HN 0.839 nan 8.360 nan 0.000 0.453 328 Q N 0.872 120.743 119.800 0.118 0.000 2.351 328 Q HA 0.414 4.745 4.340 -0.016 0.000 0.273 328 Q C -0.499 175.601 176.000 0.166 0.000 1.077 328 Q CA -1.039 54.832 55.803 0.114 0.000 0.843 328 Q CB 1.511 30.306 28.738 0.096 0.000 1.367 328 Q HN -0.024 nan 8.270 nan 0.000 0.449 329 L N 0.064 121.350 121.223 0.105 0.000 2.479 329 L HA 0.766 5.096 4.340 -0.016 0.000 0.249 329 L C -0.136 176.734 176.870 -0.000 0.000 1.178 329 L CA -0.771 54.127 54.840 0.096 0.000 0.811 329 L CB 0.424 42.500 42.059 0.027 0.000 1.187 329 L HN 0.528 nan 8.230 nan 0.000 0.480 330 V N -0.788 119.065 119.914 -0.102 0.000 2.777 330 V HA 0.668 4.779 4.120 -0.016 0.000 0.306 330 V C -1.159 174.722 176.094 -0.354 0.000 1.112 330 V CA -0.382 61.724 62.300 -0.322 0.000 0.917 330 V CB 1.504 32.950 31.823 -0.629 0.000 1.018 330 V HN 1.100 nan 8.190 nan 0.000 0.426 331 c N 6.535 124.858 118.600 -0.461 0.000 2.455 331 c HA 0.742 5.302 4.570 -0.016 0.000 0.320 331 c C -0.025 173.769 174.090 -0.492 0.000 1.226 331 c CA -0.833 55.286 56.329 -0.350 0.000 1.569 331 c CB 0.952 43.333 42.510 -0.215 0.000 2.200 331 c HN 0.967 nan 8.230 nan 0.000 0.491 332 W N 0.510 121.775 121.300 -0.058 0.000 3.154 332 W HA 0.530 5.179 4.660 -0.019 0.000 0.454 332 W C -0.108 176.374 176.519 -0.061 0.000 1.488 332 W CA -0.436 56.883 57.345 -0.043 0.000 1.275 332 W CB 0.432 29.875 29.460 -0.029 0.000 2.277 332 W HN 0.481 nan 8.180 nan 0.000 0.683 338 P HA 0.192 nan 4.420 nan 0.000 0.238 338 P C 0.242 177.318 177.300 -0.372 0.000 1.794 338 P CA -0.390 62.362 63.100 -0.580 0.000 1.088 338 P CB -0.165 31.291 31.700 -0.408 0.000 1.923 339 W N 1.660 122.864 121.300 -0.160 0.000 2.338 339 W HA -0.185 4.465 4.660 -0.017 0.000 0.304 339 W C 1.807 178.345 176.519 0.031 0.000 1.212 339 W CA 0.472 57.787 57.345 -0.051 0.000 1.264 339 W CB -1.032 28.368 29.460 -0.101 0.000 1.142 339 W HN 0.193 nan 8.180 nan 0.000 0.512 340 N N 0.514 119.320 118.700 0.177 0.000 2.430 340 N HA -0.149 4.581 4.740 -0.016 0.000 0.186 340 N C 1.358 176.898 175.510 0.049 0.000 1.032 340 N CA 1.285 54.378 53.050 0.073 0.000 0.893 340 N CB -0.663 37.788 38.487 -0.060 0.000 0.957 340 N HN 0.275 nan 8.380 nan 0.000 0.442 341 I N -0.750 119.828 120.570 0.013 0.000 2.716 341 I HA -0.057 4.103 4.170 -0.016 0.000 0.259 341 I C -0.086 175.959 176.117 -0.120 0.000 1.172 341 I CA 0.358 61.595 61.300 -0.105 0.000 1.478 341 I CB -0.052 37.811 38.000 -0.229 0.000 1.104 341 I HN -0.102 nan 8.210 nan 0.000 0.439 342 F N 3.084 123.146 119.950 0.186 0.000 2.404 342 F HA 0.324 4.843 4.527 -0.013 0.000 0.345 342 F C -1.862 174.107 175.800 0.282 0.000 1.110 342 F CA -2.741 55.435 58.000 0.292 0.000 1.130 342 F CB 0.241 39.435 39.000 0.323 0.000 1.129 342 F HN -0.186 nan 8.300 nan 0.000 0.500 343 P HA 0.154 nan 4.420 nan 0.000 0.274 343 P C -0.666 176.865 177.300 0.386 0.000 1.237 343 P CA -0.263 63.033 63.100 0.326 0.000 0.793 343 P CB 1.529 33.375 31.700 0.243 0.000 0.977 344 V N -0.171 119.896 119.914 0.255 0.000 2.834 344 V HA 0.424 4.534 4.120 -0.016 0.000 0.301 344 V C 0.147 176.342 176.094 0.169 0.000 1.066 344 V CA -0.469 61.972 62.300 0.235 0.000 1.052 344 V CB 0.195 32.104 31.823 0.143 0.000 1.021 344 V HN 0.288 nan 8.190 nan 0.000 0.480 345 I N 3.123 123.781 120.570 0.146 0.000 2.389 345 I HA 0.393 4.554 4.170 -0.016 0.000 0.288 345 I C 0.022 176.122 176.117 -0.028 0.000 0.999 345 I CA -0.121 61.195 61.300 0.026 0.000 1.129 345 I CB 1.823 39.798 38.000 -0.041 0.000 1.288 345 I HN 0.675 nan 8.210 nan 0.000 0.444 346 S N 7.309 122.958 115.700 -0.085 0.000 2.438 346 S HA 0.541 5.002 4.470 -0.016 0.000 0.316 346 S C -0.252 174.190 174.600 -0.262 0.000 1.084 346 S CA -0.586 57.489 58.200 -0.209 0.000 1.107 346 S CB 0.739 63.795 63.200 -0.240 0.000 0.981 346 S HN 0.357 nan 8.310 nan 0.000 0.466 347 L N 4.081 125.085 121.223 -0.364 0.000 2.264 347 L HA 0.431 4.762 4.340 -0.016 0.000 0.289 347 L C -1.074 175.463 176.870 -0.555 0.000 1.044 347 L CA -0.688 53.919 54.840 -0.387 0.000 0.807 347 L CB 0.402 42.237 42.059 -0.372 0.000 1.192 347 L HN 0.607 nan 8.230 nan 0.000 0.425 348 Y N 4.160 124.176 120.300 -0.475 0.000 2.367 348 Y HA 0.413 4.954 4.550 -0.015 0.000 0.342 348 Y C 0.161 175.754 175.900 -0.511 0.000 0.979 348 Y CA -0.329 57.468 58.100 -0.504 0.000 1.161 348 Y CB 0.919 39.139 38.460 -0.399 0.000 1.155 348 Y HN 0.376 nan 8.280 nan 0.000 0.503 349 L N 4.525 125.346 121.223 -0.671 0.000 2.322 349 L HA 0.447 4.778 4.340 -0.016 0.000 0.279 349 L C 0.269 176.906 176.870 -0.389 0.000 1.036 349 L CA -0.918 53.558 54.840 -0.607 0.000 0.807 349 L CB 1.375 42.881 42.059 -0.921 0.000 1.226 349 L HN 0.626 nan 8.230 nan 0.000 0.433 350 M N 1.756 121.283 119.600 -0.121 0.000 2.251 350 M HA 0.168 4.639 4.480 -0.016 0.000 0.343 350 M C 0.602 176.995 176.300 0.154 0.000 1.245 350 M CA 0.321 55.638 55.300 0.029 0.000 1.061 350 M CB 0.646 33.285 32.600 0.064 0.000 1.723 350 M HN 0.714 nan 8.290 nan 0.000 0.449 351 G N 3.368 112.312 108.800 0.240 0.000 2.588 351 G HA2 0.171 4.122 3.960 -0.016 0.000 0.281 351 G HA3 0.171 4.122 3.960 -0.016 0.000 0.281 351 G C 0.098 175.171 174.900 0.289 0.000 1.236 351 G CA -0.465 44.874 45.100 0.398 0.000 0.969 351 G HN 0.930 nan 8.290 nan 0.000 0.504 352 E N -1.413 118.959 120.200 0.287 0.000 2.204 352 E HA -0.057 4.283 4.350 -0.016 0.000 0.194 352 E C 0.566 177.250 176.600 0.140 0.000 0.989 352 E CA 0.361 56.870 56.400 0.181 0.000 0.824 352 E CB 0.091 29.875 29.700 0.140 0.000 0.756 352 E HN 0.107 nan 8.360 nan 0.000 0.477 353 V N 2.239 122.250 119.914 0.162 0.000 2.432 353 V HA -0.032 4.078 4.120 -0.016 0.000 0.271 353 V C 1.293 177.458 176.094 0.119 0.000 1.046 353 V CA 0.018 62.392 62.300 0.125 0.000 0.945 353 V CB 1.251 33.150 31.823 0.127 0.000 0.992 353 V HN 0.210 nan 8.190 nan 0.000 0.471 354 T N 4.302 118.908 114.554 0.088 0.000 2.515 354 T HA -0.298 4.043 4.350 -0.016 0.000 0.246 354 T C 1.393 176.141 174.700 0.079 0.000 1.268 354 T CA 2.682 64.827 62.100 0.075 0.000 1.136 354 T CB -0.386 68.514 68.868 0.055 0.000 0.847 354 T HN 0.938 nan 8.240 nan 0.000 0.442 355 N N 1.907 120.652 118.700 0.075 0.000 2.314 355 N HA 0.067 4.797 4.740 -0.016 0.000 0.200 355 N C 0.205 175.769 175.510 0.089 0.000 1.135 355 N CA -0.011 53.080 53.050 0.069 0.000 0.835 355 N CB -0.097 38.422 38.487 0.053 0.000 0.989 355 N HN 0.556 nan 8.380 nan 0.000 0.478 356 Q N 0.104 119.977 119.800 0.121 0.000 2.215 356 Q HA 0.573 4.903 4.340 -0.016 0.000 0.256 356 Q C -0.460 175.644 176.000 0.174 0.000 0.972 356 Q CA -0.723 55.174 55.803 0.158 0.000 0.889 356 Q CB 1.779 30.641 28.738 0.207 0.000 1.281 356 Q HN 0.404 nan 8.270 nan 0.000 0.456 357 S N 0.269 116.085 115.700 0.193 0.000 2.625 357 S HA 0.809 5.269 4.470 -0.016 0.000 0.271 357 S C -1.280 173.428 174.600 0.180 0.000 1.161 357 S CA -0.902 57.390 58.200 0.153 0.000 0.820 357 S CB 1.073 64.335 63.200 0.102 0.000 1.137 357 S HN 0.570 nan 8.310 nan 0.000 0.470 358 F N -0.813 119.076 119.950 -0.103 0.000 2.599 358 F HA 0.851 5.368 4.527 -0.017 0.000 0.311 358 F C -0.502 175.029 175.800 -0.448 0.000 1.076 358 F CA -1.217 56.572 58.000 -0.350 0.000 0.937 358 F CB 1.517 40.031 39.000 -0.810 0.000 1.282 358 F HN 0.927 nan 8.300 nan 0.000 0.460 359 R N 3.525 123.689 120.500 -0.560 0.000 2.604 359 R HA 0.805 5.135 4.340 -0.016 0.000 0.287 359 R C -1.039 174.918 176.300 -0.572 0.000 0.970 359 R CA -0.826 54.696 56.100 -0.965 0.000 0.946 359 R CB 2.094 31.433 30.300 -1.602 0.000 1.127 359 R HN 0.989 nan 8.270 nan 0.000 0.473 360 I N -0.441 119.743 120.570 -0.644 0.000 2.378 360 I HA 0.425 4.586 4.170 -0.016 0.000 0.291 360 I C -1.077 174.883 176.117 -0.261 0.000 0.992 360 I CA -0.717 60.253 61.300 -0.550 0.000 1.154 360 I CB 2.293 39.653 38.000 -1.066 0.000 1.315 360 I HN 0.494 nan 8.210 nan 0.000 0.448 361 T N 7.996 122.557 114.554 0.012 0.000 2.770 361 T HA 0.583 4.923 4.350 -0.016 0.000 0.283 361 T C -0.084 174.727 174.700 0.185 0.000 0.988 361 T CA -0.396 61.729 62.100 0.042 0.000 0.957 361 T CB 1.175 70.036 68.868 -0.012 0.000 0.930 361 T HN 0.651 nan 8.240 nan 0.000 0.443 362 I N 1.460 122.125 120.570 0.158 0.000 2.562 362 I HA 0.683 4.843 4.170 -0.016 0.000 0.301 362 I C -0.654 175.553 176.117 0.150 0.000 1.003 362 I CA -1.204 60.182 61.300 0.144 0.000 1.127 362 I CB 1.102 39.214 38.000 0.186 0.000 1.304 362 I HN 0.416 nan 8.210 nan 0.000 0.446 363 L N 4.500 125.751 121.223 0.047 0.000 2.448 363 L HA 0.480 4.810 4.340 -0.016 0.000 0.258 363 L C -1.582 175.144 176.870 -0.240 0.000 1.104 363 L CA -1.707 53.122 54.840 -0.019 0.000 0.800 363 L CB 0.480 42.474 42.059 -0.109 0.000 1.241 363 L HN 0.408 nan 8.230 nan 0.000 0.472 364 P HA -0.125 nan 4.420 nan 0.000 0.222 364 P C 0.965 177.845 177.300 -0.700 0.000 1.147 364 P CA 0.870 63.384 63.100 -0.977 0.000 0.790 364 P CB 0.179 31.734 31.700 -0.241 0.000 0.780 365 Q N -0.839 118.521 119.800 -0.734 0.000 2.439 365 Q HA -0.145 4.185 4.340 -0.016 0.000 0.211 365 Q C 1.977 177.740 176.000 -0.394 0.000 0.978 365 Q CA 1.339 56.648 55.803 -0.822 0.000 0.897 365 Q CB -0.425 27.797 28.738 -0.861 0.000 0.956 365 Q HN 0.433 nan 8.270 nan 0.000 0.483 366 Q N -1.946 117.674 119.800 -0.300 0.000 2.390 366 Q HA 0.003 4.333 4.340 -0.016 0.000 0.216 366 Q C 0.859 176.835 176.000 -0.040 0.000 0.916 366 Q CA 0.522 56.255 55.803 -0.118 0.000 0.911 366 Q CB 0.344 29.056 28.738 -0.044 0.000 1.035 366 Q HN 0.632 nan 8.270 nan 0.000 0.541 367 Y N -1.358 118.910 120.300 -0.053 0.000 2.457 367 Y HA 0.421 4.962 4.550 -0.015 0.000 0.263 367 Y C -0.025 175.832 175.900 -0.073 0.000 1.164 367 Y CA -0.305 57.744 58.100 -0.084 0.000 1.274 367 Y CB 0.139 38.539 38.460 -0.100 0.000 1.097 367 Y HN -0.185 nan 8.280 nan 0.000 0.523 368 L N 4.561 125.685 121.223 -0.165 0.000 2.337 368 L HA 0.467 4.797 4.340 -0.016 0.000 0.269 368 L C -0.368 176.546 176.870 0.074 0.000 1.018 368 L CA -0.886 53.931 54.840 -0.039 0.000 0.876 368 L CB 0.949 42.854 42.059 -0.256 0.000 1.236 368 L HN 0.202 nan 8.230 nan 0.000 0.436 369 R N 3.142 123.743 120.500 0.169 0.000 2.428 369 R HA 0.607 4.938 4.340 -0.016 0.000 0.294 369 R C -2.692 173.798 176.300 0.317 0.000 1.000 369 R CA -1.822 54.400 56.100 0.204 0.000 0.960 369 R CB 0.705 31.075 30.300 0.116 0.000 1.076 369 R HN 0.146 nan 8.270 nan 0.000 0.475 370 P HA -0.018 nan 4.420 nan 0.000 0.269 370 P C -0.490 176.855 177.300 0.075 0.000 1.209 370 P CA -0.252 62.965 63.100 0.194 0.000 0.776 370 P CB 1.014 32.805 31.700 0.151 0.000 0.876 382 Y N 0.926 121.276 120.300 0.084 0.000 2.570 382 Y HA 0.709 5.247 4.550 -0.020 0.000 0.345 382 Y C 0.185 176.176 175.900 0.151 0.000 1.014 382 Y CA -0.990 57.182 58.100 0.121 0.000 1.063 382 Y CB 1.299 39.850 38.460 0.152 0.000 1.272 382 Y HN 0.380 nan 8.280 nan 0.000 0.477 383 K N 1.261 121.859 120.400 0.330 0.000 2.270 383 K HA 0.330 4.641 4.320 -0.016 0.000 0.255 383 K C -1.347 175.417 176.600 0.274 0.000 0.936 383 K CA -0.968 55.490 56.287 0.286 0.000 0.809 383 K CB 1.683 34.282 32.500 0.165 0.000 1.131 383 K HN 0.527 nan 8.250 nan 0.000 0.427 384 F N 2.304 122.220 119.950 -0.056 0.000 2.538 384 F HA 0.016 4.534 4.527 -0.015 0.000 0.382 384 F C 0.613 176.391 175.800 -0.036 0.000 1.069 384 F CA -0.237 57.628 58.000 -0.225 0.000 1.138 384 F CB 0.245 38.773 39.000 -0.785 0.000 1.068 384 F HN 0.626 nan 8.300 nan 0.000 0.556 385 A N 7.797 130.480 122.820 -0.228 0.000 2.640 385 A HA 0.384 4.695 4.320 -0.016 0.000 0.282 385 A C 0.163 177.559 177.584 -0.315 0.000 1.357 385 A CA -0.247 51.685 52.037 -0.175 0.000 0.946 385 A CB -1.003 17.976 19.000 -0.034 0.000 1.065 385 A HN 0.600 nan 8.150 nan 0.000 0.541 386 I N 1.354 121.502 120.570 -0.702 0.000 2.389 386 I HA 0.390 4.550 4.170 -0.016 0.000 0.288 386 I C 0.075 176.092 176.117 -0.166 0.000 0.999 386 I CA -0.356 60.649 61.300 -0.492 0.000 1.129 386 I CB 2.075 39.668 38.000 -0.678 0.000 1.288 386 I HN 0.295 nan 8.210 nan 0.000 0.444 387 S N 4.471 120.086 115.700 -0.142 0.000 2.661 387 S HA 0.485 4.945 4.470 -0.016 0.000 0.285 387 S C -0.866 173.345 174.600 -0.648 0.000 1.138 387 S CA -0.891 57.093 58.200 -0.360 0.000 0.855 387 S CB 2.071 65.140 63.200 -0.218 0.000 1.136 387 S HN 0.646 nan 8.310 nan 0.000 0.484 388 Q N 0.376 119.574 119.800 -1.004 0.000 2.306 388 Q HA 0.571 4.901 4.340 -0.016 0.000 0.241 388 Q C -0.719 175.098 176.000 -0.306 0.000 0.948 388 Q CA -0.266 55.100 55.803 -0.729 0.000 0.886 388 Q CB 1.075 29.408 28.738 -0.675 0.000 1.227 388 Q HN 0.753 nan 8.270 nan 0.000 0.457 389 S N 0.795 116.390 115.700 -0.175 0.000 2.548 389 S HA 0.442 4.902 4.470 -0.016 0.000 0.286 389 S C -0.595 173.944 174.600 -0.102 0.000 1.098 389 S CA -0.622 57.503 58.200 -0.125 0.000 0.930 389 S CB 1.778 64.911 63.200 -0.112 0.000 1.070 389 S HN 0.636 nan 8.310 nan 0.000 0.480 390 S N 1.374 117.009 115.700 -0.108 0.000 2.603 390 S HA 0.123 4.583 4.470 -0.016 0.000 0.232 390 S C 0.682 175.179 174.600 -0.172 0.000 1.016 390 S CA 0.142 58.273 58.200 -0.117 0.000 0.976 390 S CB 0.570 63.726 63.200 -0.073 0.000 0.921 390 S HN 0.877 nan 8.310 nan 0.000 0.516 391 T N -0.464 113.988 114.554 -0.171 0.000 3.331 391 T HA 0.604 4.944 4.350 -0.016 0.000 0.282 391 T C 0.746 175.312 174.700 -0.223 0.000 1.010 391 T CA 0.011 61.994 62.100 -0.195 0.000 0.928 391 T CB 0.282 69.052 68.868 -0.163 0.000 1.154 391 T HN 0.504 nan 8.240 nan 0.000 0.516 392 G N 1.255 109.919 108.800 -0.227 0.000 2.698 392 G HA2 -0.094 3.856 3.960 -0.016 0.000 0.225 392 G HA3 -0.094 3.856 3.960 -0.016 0.000 0.225 392 G C -0.391 174.445 174.900 -0.107 0.000 1.345 392 G CA -0.657 44.337 45.100 -0.177 0.000 0.871 392 G HN 0.525 nan 8.290 nan 0.000 0.540 393 T N 0.275 114.795 114.554 -0.057 0.000 2.870 393 T HA 0.463 4.803 4.350 -0.016 0.000 0.300 393 T C 0.457 175.116 174.700 -0.068 0.000 0.989 393 T CA 0.219 62.298 62.100 -0.036 0.000 1.139 393 T CB 1.217 70.087 68.868 0.004 0.000 0.920 393 T HN 1.130 nan 8.240 nan 0.000 0.537 394 V N 5.484 125.360 119.914 -0.064 0.000 2.326 394 V HA 0.290 4.401 4.120 -0.016 0.000 0.281 394 V C 0.149 176.229 176.094 -0.023 0.000 1.015 394 V CA -0.681 61.583 62.300 -0.060 0.000 0.823 394 V CB 1.057 32.833 31.823 -0.077 0.000 1.009 394 V HN 0.912 nan 8.190 nan 0.000 0.436 395 M N 4.671 124.272 119.600 0.003 0.000 2.775 395 M HA 0.346 4.816 4.480 -0.016 0.000 0.313 395 M C 1.021 177.362 176.300 0.068 0.000 1.429 395 M CA 0.252 55.571 55.300 0.032 0.000 1.494 395 M CB 0.243 32.868 32.600 0.041 0.000 1.274 395 M HN 0.778 nan 8.290 nan 0.000 0.491 396 G N 0.892 109.722 108.800 0.051 0.000 2.510 396 G HA2 0.501 4.451 3.960 -0.016 0.000 0.280 396 G HA3 0.501 4.451 3.960 -0.016 0.000 0.280 396 G C 0.901 175.857 174.900 0.094 0.000 1.386 396 G CA -0.057 45.082 45.100 0.064 0.000 1.047 396 G HN 0.696 nan 8.290 nan 0.000 0.527 397 A N -1.298 121.584 122.820 0.104 0.000 1.927 397 A HA -0.097 4.213 4.320 -0.016 0.000 0.220 397 A C 2.584 180.241 177.584 0.123 0.000 1.185 397 A CA 2.247 54.364 52.037 0.133 0.000 0.639 397 A CB -0.909 18.233 19.000 0.235 0.000 0.820 397 A HN 0.620 nan 8.150 nan 0.000 0.451 398 V N 0.223 120.198 119.914 0.100 0.000 2.317 398 V HA -0.316 3.794 4.120 -0.016 0.000 0.251 398 V C 2.395 178.553 176.094 0.106 0.000 1.065 398 V CA 2.164 64.515 62.300 0.085 0.000 1.049 398 V CB -0.555 31.304 31.823 0.060 0.000 0.651 398 V HN 0.566 nan 8.190 nan 0.000 0.450 399 I N -1.181 119.467 120.570 0.131 0.000 2.400 399 I HA -0.121 4.040 4.170 -0.016 0.000 0.248 399 I C 2.317 178.634 176.117 0.334 0.000 1.109 399 I CA 1.602 63.027 61.300 0.208 0.000 1.425 399 I CB -0.804 37.284 38.000 0.147 0.000 1.094 399 I HN 0.316 nan 8.210 nan 0.000 0.425 400 M N 0.077 119.832 119.600 0.258 0.000 2.296 400 M HA -0.157 4.313 4.480 -0.016 0.000 0.265 400 M C 1.855 178.256 176.300 0.168 0.000 1.064 400 M CA 1.345 56.812 55.300 0.279 0.000 1.109 400 M CB -0.396 32.296 32.600 0.153 0.000 1.396 400 M HN 0.172 nan 8.290 nan 0.000 0.430 401 E N 0.220 120.465 120.200 0.076 0.000 2.268 401 E HA -0.108 4.232 4.350 -0.016 0.000 0.195 401 E C 2.074 178.609 176.600 -0.109 0.000 0.995 401 E CA 0.875 57.278 56.400 0.006 0.000 0.836 401 E CB -0.216 29.510 29.700 0.044 0.000 0.763 401 E HN 0.628 nan 8.360 nan 0.000 0.491 402 G N 0.128 108.716 108.800 -0.354 0.000 2.484 402 G HA2 -0.066 3.885 3.960 -0.016 0.000 0.218 402 G HA3 -0.066 3.885 3.960 -0.016 0.000 0.218 402 G C 0.256 174.526 174.900 -1.049 0.000 1.130 402 G CA 0.351 44.890 45.100 -0.936 0.000 0.784 402 G HN 0.036 nan 8.290 nan 0.000 0.543 403 F N -3.014 116.983 119.950 0.078 0.000 2.629 403 F HA 0.509 5.028 4.527 -0.013 0.000 0.316 403 F C -0.891 174.974 175.800 0.108 0.000 1.081 403 F CA -1.831 56.223 58.000 0.090 0.000 0.954 403 F CB 1.280 40.381 39.000 0.167 0.000 1.337 403 F HN -0.131 nan 8.300 nan 0.000 0.474 404 Y N 2.068 122.450 120.300 0.137 0.000 2.383 404 Y HA 0.623 5.162 4.550 -0.019 0.000 0.344 404 Y C -0.910 174.865 175.900 -0.207 0.000 0.986 404 Y CA -1.342 56.740 58.100 -0.030 0.000 1.175 404 Y CB 0.688 39.133 38.460 -0.026 0.000 1.152 404 Y HN 0.300 nan 8.280 nan 0.000 0.511 405 V N 7.447 127.020 119.914 -0.569 0.000 2.384 405 V HA 0.369 4.479 4.120 -0.016 0.000 0.287 405 V C -0.600 174.925 176.094 -0.947 0.000 1.020 405 V CA -0.997 60.782 62.300 -0.868 0.000 0.850 405 V CB 1.270 32.671 31.823 -0.703 0.000 0.987 405 V HN 0.533 nan 8.190 nan 0.000 0.436 406 V N 5.596 124.896 119.914 -1.022 0.000 2.347 406 V HA 0.409 4.519 4.120 -0.016 0.000 0.280 406 V C -0.424 175.203 176.094 -0.778 0.000 1.021 406 V CA -0.307 61.533 62.300 -0.765 0.000 0.847 406 V CB 1.137 32.629 31.823 -0.550 0.000 0.990 406 V HN 0.717 nan 8.190 nan 0.000 0.444 407 F N 2.767 122.195 119.950 -0.871 0.000 2.541 407 F HA 0.271 4.788 4.527 -0.017 0.000 0.351 407 F C 0.919 176.349 175.800 -0.617 0.000 1.209 407 F CA -0.739 56.685 58.000 -0.961 0.000 1.277 407 F CB 0.166 38.017 39.000 -1.915 0.000 1.632 407 F HN 0.439 nan 8.300 nan 0.000 0.619 408 D N 2.220 122.484 120.400 -0.227 0.000 2.498 408 D HA 0.046 4.676 4.640 -0.016 0.000 0.229 408 D C 1.421 177.726 176.300 0.008 0.000 1.188 408 D CA 0.207 54.143 54.000 -0.107 0.000 1.028 408 D CB 0.260 40.977 40.800 -0.139 0.000 1.087 408 D HN 0.424 nan 8.370 nan 0.000 0.510 409 R N 1.724 122.273 120.500 0.082 0.000 2.115 409 R HA -0.051 4.279 4.340 -0.016 0.000 0.230 409 R C 2.154 178.562 176.300 0.181 0.000 1.111 409 R CA 1.217 57.459 56.100 0.237 0.000 0.976 409 R CB -0.012 30.473 30.300 0.309 0.000 0.870 409 R HN 0.356 nan 8.270 nan 0.000 0.445 410 A N 1.184 124.079 122.820 0.125 0.000 1.940 410 A HA -0.160 4.151 4.320 -0.016 0.000 0.219 410 A C 1.753 179.361 177.584 0.040 0.000 1.176 410 A CA 1.352 53.442 52.037 0.087 0.000 0.631 410 A CB -0.179 18.863 19.000 0.071 0.000 0.814 410 A HN 0.202 nan 8.150 nan 0.000 0.446 411 R N -1.058 119.443 120.500 0.001 0.000 2.507 411 R HA 0.188 4.518 4.340 -0.016 0.000 0.298 411 R C -0.511 175.777 176.300 -0.020 0.000 0.999 411 R CA -0.120 55.955 56.100 -0.043 0.000 1.082 411 R CB 0.150 30.368 30.300 -0.136 0.000 1.246 411 R HN 0.433 nan 8.270 nan 0.000 0.553 412 K N 1.693 122.118 120.400 0.041 0.000 3.311 412 K HA -0.269 4.042 4.320 -0.016 0.000 0.270 412 K C -0.545 176.099 176.600 0.073 0.000 0.927 412 K CA 1.033 57.367 56.287 0.077 0.000 0.706 412 K CB -1.365 31.160 32.500 0.041 0.000 1.418 412 K HN 0.467 nan 8.250 nan 0.000 0.459 413 R N -0.702 119.832 120.500 0.058 0.000 2.734 413 R HA 0.671 5.001 4.340 -0.016 0.000 0.271 413 R C -1.250 175.076 176.300 0.043 0.000 1.021 413 R CA -1.127 55.013 56.100 0.066 0.000 0.893 413 R CB 1.372 31.670 30.300 -0.004 0.000 1.244 413 R HN 0.084 nan 8.270 nan 0.000 0.464 414 I N 1.310 121.928 120.570 0.080 0.000 2.447 414 I HA 0.397 4.557 4.170 -0.016 0.000 0.287 414 I C -0.011 176.037 176.117 -0.116 0.000 1.023 414 I CA -0.907 60.282 61.300 -0.185 0.000 1.083 414 I CB 2.245 40.042 38.000 -0.337 0.000 1.245 414 I HN 0.882 nan 8.210 nan 0.000 0.434 415 G N 5.506 114.069 108.800 -0.396 0.000 2.367 415 G HA2 0.664 4.614 3.960 -0.016 0.000 0.314 415 G HA3 0.664 4.614 3.960 -0.016 0.000 0.314 415 G C -1.248 173.119 174.900 -0.887 0.000 1.130 415 G CA -0.179 44.427 45.100 -0.824 0.000 0.864 415 G HN 0.357 nan 8.290 nan 0.000 0.486 416 F N 0.784 120.400 119.950 -0.557 0.000 2.518 416 F HA 0.677 5.194 4.527 -0.017 0.000 0.323 416 F C 0.418 176.014 175.800 -0.339 0.000 1.129 416 F CA -0.463 57.306 58.000 -0.386 0.000 0.920 416 F CB 2.672 41.500 39.000 -0.286 0.000 1.160 416 F HN 0.699 nan 8.300 nan 0.000 0.440 417 A N 2.014 124.806 122.820 -0.046 0.000 2.498 417 A HA 0.760 5.070 4.320 -0.016 0.000 0.298 417 A C -1.241 176.522 177.584 0.298 0.000 1.075 417 A CA -0.850 51.215 52.037 0.047 0.000 0.714 417 A CB 1.197 20.053 19.000 -0.240 0.000 1.299 417 A HN 0.448 nan 8.150 nan 0.000 0.407 418 V N 1.724 121.807 119.914 0.280 0.000 2.557 418 V HA 0.157 4.268 4.120 -0.016 0.000 0.301 418 V C 1.221 177.418 176.094 0.171 0.000 1.026 418 V CA 0.482 62.884 62.300 0.170 0.000 1.137 418 V CB 1.017 32.844 31.823 0.007 0.000 0.917 418 V HN 0.912 nan 8.190 nan 0.000 0.484 419 S N 4.025 119.778 115.700 0.089 0.000 2.564 419 S HA 0.368 4.829 4.470 -0.016 0.000 0.278 419 S C 1.310 176.003 174.600 0.155 0.000 1.333 419 S CA -0.140 58.149 58.200 0.147 0.000 1.048 419 S CB 1.227 64.493 63.200 0.110 0.000 0.900 419 S HN 0.998 nan 8.310 nan 0.000 0.505 420 A N 3.084 125.959 122.820 0.092 0.000 2.172 420 A HA -0.042 4.268 4.320 -0.016 0.000 0.216 420 A C 1.974 179.603 177.584 0.076 0.000 1.154 420 A CA 1.354 53.428 52.037 0.063 0.000 0.701 420 A CB -1.100 17.891 19.000 -0.016 0.000 0.789 420 A HN 1.174 nan 8.150 nan 0.000 0.465 421 c N -1.535 117.116 118.600 0.085 0.000 3.228 421 c HA 0.290 4.851 4.570 -0.016 0.000 0.290 421 c C 1.088 175.200 174.090 0.036 0.000 1.301 421 c CA 0.033 56.389 56.329 0.044 0.000 1.703 421 c CB -1.451 41.075 42.510 0.028 0.000 2.141 421 c HN 0.710 nan 8.230 nan 0.000 0.656 422 H N 1.741 120.801 119.070 -0.017 0.000 2.972 422 H HA 0.336 4.882 4.556 -0.017 0.000 0.343 422 H C -0.751 174.592 175.328 0.025 0.000 1.054 422 H CA 0.654 56.670 56.048 -0.054 0.000 1.412 422 H CB 0.563 30.231 29.762 -0.157 0.000 1.385 422 H HN 0.229 nan 8.280 nan 0.000 0.600 423 V N 6.963 126.730 119.914 -0.246 0.000 2.461 423 V HA 0.213 4.323 4.120 -0.016 0.000 0.275 423 V C 0.465 176.368 176.094 -0.319 0.000 1.047 423 V CA -0.120 61.989 62.300 -0.318 0.000 0.955 423 V CB 0.398 32.072 31.823 -0.249 0.000 0.988 423 V HN 1.030 nan 8.190 nan 0.000 0.471 424 H N 2.097 120.898 119.070 -0.449 0.000 3.064 424 H HA 0.518 5.064 4.556 -0.017 0.000 0.352 424 H C -1.166 174.024 175.328 -0.230 0.000 1.260 424 H CA -0.989 54.867 56.048 -0.320 0.000 1.160 424 H CB 1.817 31.441 29.762 -0.229 0.000 1.879 424 H HN 0.634 nan 8.280 nan 0.000 0.544 425 D N 0.488 120.813 120.400 -0.124 0.000 2.475 425 D HA 0.080 4.711 4.640 -0.016 0.000 0.286 425 D C 0.590 176.921 176.300 0.052 0.000 1.205 425 D CA -0.502 53.455 54.000 -0.072 0.000 1.092 425 D CB 0.741 41.551 40.800 0.017 0.000 1.147 425 D HN 0.495 nan 8.370 nan 0.000 0.575 426 E N -1.512 118.756 120.200 0.113 0.000 2.451 426 E HA 0.191 4.532 4.350 -0.016 0.000 0.194 426 E C -0.088 176.466 176.600 -0.078 0.000 1.027 426 E CA -0.136 56.285 56.400 0.035 0.000 0.914 426 E CB 0.070 29.762 29.700 -0.014 0.000 1.054 426 E HN 0.411 nan 8.360 nan 0.000 0.461 427 F N -0.707 119.278 119.950 0.059 0.000 2.754 427 F HA 0.256 4.773 4.527 -0.017 0.000 0.316 427 F C 0.843 176.680 175.800 0.062 0.000 0.959 427 F CA -0.002 58.032 58.000 0.057 0.000 1.148 427 F CB 0.863 39.896 39.000 0.055 0.000 0.951 427 F HN -0.249 nan 8.300 nan 0.000 0.625 428 R N -0.928 119.717 120.500 0.241 0.000 2.912 428 R HA 0.719 5.049 4.340 -0.016 0.000 0.262 428 R C -0.994 175.390 176.300 0.140 0.000 1.057 428 R CA -0.677 55.519 56.100 0.161 0.000 0.981 428 R CB 2.065 32.450 30.300 0.141 0.000 1.201 428 R HN -0.192 nan 8.270 nan 0.000 0.484 429 T N -0.349 114.260 114.554 0.092 0.000 3.047 429 T HA 0.506 4.847 4.350 -0.016 0.000 0.340 429 T C -1.338 173.381 174.700 0.031 0.000 1.421 429 T CA -0.469 61.681 62.100 0.083 0.000 1.090 429 T CB 1.260 70.065 68.868 -0.106 0.000 1.292 429 T HN 0.717 nan 8.240 nan 0.000 0.480 430 A N 2.362 125.179 122.820 -0.005 0.000 2.561 430 A HA 0.602 4.912 4.320 -0.016 0.000 0.234 430 A C 0.595 178.072 177.584 -0.177 0.000 1.055 430 A CA 0.512 52.420 52.037 -0.214 0.000 0.756 430 A CB -0.448 18.171 19.000 -0.635 0.000 0.986 430 A HN 1.462 nan 8.150 nan 0.000 0.505 431 A N 1.680 124.535 122.820 0.060 0.000 2.475 431 A HA 0.678 4.989 4.320 -0.016 0.000 0.301 431 A C -0.966 176.713 177.584 0.159 0.000 1.059 431 A CA -0.470 51.612 52.037 0.076 0.000 0.710 431 A CB 1.716 20.733 19.000 0.027 0.000 1.288 431 A HN 1.345 nan 8.150 nan 0.000 0.408 432 V N 1.949 121.925 119.914 0.104 0.000 2.409 432 V HA 0.507 4.617 4.120 -0.016 0.000 0.290 432 V C -0.594 175.499 176.094 -0.002 0.000 1.017 432 V CA -0.268 62.048 62.300 0.027 0.000 0.841 432 V CB 1.037 32.912 31.823 0.086 0.000 1.003 432 V HN 0.955 nan 8.190 nan 0.000 0.426 433 E N 2.637 122.767 120.200 -0.116 0.000 2.292 433 E HA 0.818 5.159 4.350 -0.016 0.000 0.272 433 E C -0.100 176.317 176.600 -0.305 0.000 0.881 433 E CA -0.654 55.682 56.400 -0.107 0.000 0.754 433 E CB 2.854 32.599 29.700 0.075 0.000 1.201 433 E HN 0.860 nan 8.360 nan 0.000 0.425 434 G N 1.973 110.422 108.800 -0.586 0.000 2.559 434 G HA2 0.538 4.489 3.960 -0.016 0.000 0.291 434 G HA3 0.538 4.489 3.960 -0.016 0.000 0.291 434 G C -3.028 171.605 174.900 -0.446 0.000 1.424 434 G CA -0.888 43.644 45.100 -0.948 0.000 0.786 434 G HN 0.311 nan 8.290 nan 0.000 0.485 435 P HA 0.761 nan 4.420 nan 0.000 0.280 435 P C -1.416 175.598 177.300 -0.478 0.000 1.272 435 P CA -0.700 62.210 63.100 -0.317 0.000 0.819 435 P CB 0.982 32.723 31.700 0.069 0.000 1.122 436 F N -0.920 119.010 119.950 -0.033 0.000 2.529 436 F HA 0.421 4.938 4.527 -0.017 0.000 0.320 436 F C -0.060 175.752 175.800 0.020 0.000 1.118 436 F CA -0.787 57.225 58.000 0.020 0.000 0.915 436 F CB 1.865 40.917 39.000 0.088 0.000 1.161 436 F HN -0.083 nan 8.300 nan 0.000 0.445 437 V N 1.415 121.420 119.914 0.151 0.000 2.667 437 V HA 0.752 4.863 4.120 -0.016 0.000 0.308 437 V C -0.128 176.007 176.094 0.070 0.000 1.048 437 V CA -0.729 61.627 62.300 0.094 0.000 0.928 437 V CB 2.086 33.944 31.823 0.059 0.000 1.004 437 V HN 0.874 nan 8.190 nan 0.000 0.444 438 T N -0.381 114.202 114.554 0.049 0.000 2.930 438 T HA 0.894 5.235 4.350 -0.016 0.000 0.290 438 T C -0.192 174.521 174.700 0.022 0.000 1.052 438 T CA -0.308 61.806 62.100 0.024 0.000 1.017 438 T CB 1.511 70.386 68.868 0.011 0.000 1.137 438 T HN 0.951 nan 8.240 nan 0.000 0.511 444 c N 0.907 119.536 118.600 0.049 0.000 2.563 444 c HA 0.548 5.109 4.570 -0.016 0.000 0.268 444 c C 1.674 175.830 174.090 0.110 0.000 1.365 444 c CA 0.515 56.888 56.329 0.072 0.000 1.754 444 c CB -0.679 41.881 42.510 0.084 0.000 1.932 444 c HN 0.556 nan 8.230 nan 0.000 0.536 445 G N -0.827 108.034 108.800 0.102 0.000 2.432 445 G HA2 0.356 4.307 3.960 -0.016 0.000 0.239 445 G HA3 0.356 4.307 3.960 -0.016 0.000 0.239 445 G C -0.924 174.076 174.900 0.167 0.000 1.291 445 G CA 0.224 45.406 45.100 0.137 0.000 0.863 445 G HN 0.507 nan 8.290 nan 0.000 0.560 446 Y N 0.000 120.356 120.300 0.094 0.000 2.660 446 Y HA 0.000 4.541 4.550 -0.016 0.000 0.201 446 Y CA 0.000 58.164 58.100 0.107 0.000 1.940 446 Y CB 0.000 38.559 38.460 0.165 0.000 1.050 446 Y HN 0.000 nan 8.280 nan 0.000 0.758