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 2bek_1_C DATA FIRST_RESID 5 DATA SEQUENCE KVRRIALANQ KGGVGKTTTA INLAAYLARL GKRVLLVDLA PQGNATSGLG DATA SEQUENCE VRAERGVYHL LQGEPLEGLV HPVDGFHLLP ATPDLVGATV ELAGAPTALR DATA SEQUENCE EALRDEGYDL VLLDAPPSLS PLTLNALAAA EGVVVPVQAE YYALEGVAGL DATA SEQUENCE LATLEEVRAG LNPRLRLLGI LVTMYDGRTL LAQQVEAQLR AHFGEKVFWT DATA SEQUENCE VIPRNVRLAE APSFGKTIAQ HAPTSPGAHA YRRLAEEVMA RVQEA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.611 176.600 0.019 0.000 0.988 5 K CA 0.000 56.297 56.287 0.018 0.000 0.838 5 K CB 0.000 32.511 32.500 0.019 0.000 1.064 6 V N 4.056 123.983 119.914 0.021 0.000 2.389 6 V HA 0.276 4.396 4.120 0.000 0.000 0.264 6 V C 0.787 176.896 176.094 0.026 0.000 1.049 6 V CA -0.210 62.104 62.300 0.022 0.000 0.932 6 V CB 0.602 32.440 31.823 0.026 0.000 1.011 6 V HN 0.794 nan 8.190 nan 0.000 0.475 7 R N 3.076 123.591 120.500 0.024 0.000 2.167 7 R HA 0.318 4.658 4.340 0.000 0.000 0.195 7 R C 0.386 176.698 176.300 0.020 0.000 1.027 7 R CA -0.162 55.955 56.100 0.028 0.000 1.114 7 R CB 0.426 30.747 30.300 0.036 0.000 1.075 7 R HN 0.474 nan 8.270 nan 0.000 0.538 8 R N 1.678 122.187 120.500 0.015 0.000 2.221 8 R HA 0.398 4.738 4.340 0.000 0.000 0.327 8 R C -0.566 175.736 176.300 0.004 0.000 1.033 8 R CA -0.057 56.046 56.100 0.004 0.000 0.887 8 R CB 1.188 31.490 30.300 0.004 0.000 1.057 8 R HN 0.064 nan 8.270 nan 0.000 0.455 9 I N 2.149 122.717 120.570 -0.003 0.000 2.418 9 I HA 0.335 4.505 4.170 0.000 0.000 0.287 9 I C -0.069 176.045 176.117 -0.004 0.000 1.008 9 I CA -0.785 60.517 61.300 0.004 0.000 1.104 9 I CB 2.018 40.025 38.000 0.011 0.000 1.264 9 I HN 0.597 nan 8.210 nan 0.000 0.438 10 A N 7.490 130.311 122.820 0.001 0.000 2.301 10 A HA 0.715 5.035 4.320 0.000 0.000 0.312 10 A C -0.640 176.946 177.584 0.004 0.000 1.182 10 A CA -0.476 51.559 52.037 -0.003 0.000 0.826 10 A CB 0.692 19.690 19.000 -0.004 0.000 1.134 10 A HN 0.562 nan 8.150 nan 0.000 0.501 11 L N 2.438 123.661 121.223 -0.001 0.000 2.272 11 L HA 0.624 4.964 4.340 0.000 0.000 0.284 11 L C 0.379 177.251 176.870 0.003 0.000 1.045 11 L CA 0.221 55.065 54.840 0.007 0.000 0.842 11 L CB -0.191 41.868 42.059 0.000 0.000 1.224 11 L HN 0.839 nan 8.230 nan 0.000 0.430 12 A N 4.192 127.013 122.820 0.003 0.000 2.475 12 A HA 0.871 5.192 4.320 0.000 0.000 0.301 12 A C -0.607 176.971 177.584 -0.010 0.000 1.059 12 A CA -0.536 51.498 52.037 -0.005 0.000 0.710 12 A CB 2.340 21.333 19.000 -0.011 0.000 1.288 12 A HN 0.588 nan 8.150 nan 0.000 0.408 13 N N 0.512 119.204 118.700 -0.012 0.000 4.430 13 N HA -0.013 4.728 4.740 0.000 0.000 0.181 13 N C 0.248 175.747 175.510 -0.018 0.000 1.061 13 N CA 0.222 53.261 53.050 -0.018 0.000 1.089 13 N CB 1.164 39.645 38.487 -0.012 0.000 1.586 13 N HN 0.808 nan 8.380 nan 0.000 0.881 14 Q N 0.926 120.712 119.800 -0.024 0.000 2.364 14 Q HA -0.085 4.255 4.340 0.000 0.000 0.209 14 Q C 0.173 176.156 176.000 -0.028 0.000 0.977 14 Q CA 0.923 56.711 55.803 -0.025 0.000 0.885 14 Q CB 0.057 28.778 28.738 -0.028 0.000 0.941 14 Q HN 0.284 nan 8.270 nan 0.000 0.464 15 K N 1.784 122.168 120.400 -0.027 0.000 2.412 15 K HA 0.211 4.531 4.320 0.000 0.000 0.281 15 K C -0.163 176.428 176.600 -0.014 0.000 1.027 15 K CA 0.408 56.679 56.287 -0.026 0.000 0.989 15 K CB 0.793 33.284 32.500 -0.015 0.000 0.935 15 K HN 0.274 nan 8.250 nan 0.000 0.475 16 G N 1.879 110.668 108.800 -0.018 0.000 2.467 16 G HA2 0.421 4.381 3.960 0.000 0.000 0.257 16 G HA3 0.421 4.381 3.960 0.000 0.000 0.257 16 G C 0.294 175.200 174.900 0.010 0.000 1.227 16 G CA -0.339 44.757 45.100 -0.007 0.000 0.835 16 G HN 1.091 nan 8.290 nan 0.000 0.556 17 G N -0.655 108.154 108.800 0.014 0.000 2.338 17 G HA2 -0.033 3.927 3.960 0.000 0.000 0.296 17 G HA3 -0.033 3.927 3.960 0.000 0.000 0.296 17 G C 0.655 175.578 174.900 0.040 0.000 1.040 17 G CA 0.831 45.947 45.100 0.027 0.000 1.004 17 G HN 1.939 nan 8.290 nan 0.000 0.509 18 V N -3.108 116.829 119.914 0.039 0.000 3.427 18 V HA 0.686 4.807 4.120 0.000 0.000 0.305 18 V C 1.673 177.804 176.094 0.062 0.000 1.412 18 V CA 0.684 63.014 62.300 0.050 0.000 1.086 18 V CB 0.064 31.911 31.823 0.039 0.000 0.964 18 V HN 2.204 nan 8.190 nan 0.000 0.439 19 G N 0.944 109.781 108.800 0.061 0.000 2.134 19 G HA2 -0.246 3.714 3.960 0.000 0.000 0.209 19 G HA3 -0.246 3.714 3.960 0.000 0.000 0.209 19 G C 0.668 175.609 174.900 0.068 0.000 0.993 19 G CA 0.448 45.597 45.100 0.082 0.000 0.669 19 G HN 0.488 nan 8.290 nan 0.000 0.519 20 K N -0.348 120.077 120.400 0.041 0.000 1.991 20 K HA -0.084 4.236 4.320 0.000 0.000 0.212 20 K C 2.607 179.211 176.600 0.007 0.000 1.049 20 K CA 1.999 58.301 56.287 0.025 0.000 0.932 20 K CB -0.372 32.136 32.500 0.012 0.000 0.717 20 K HN 0.332 nan 8.250 nan 0.000 0.441 21 T N 0.722 115.277 114.554 0.001 0.000 2.708 21 T HA -0.119 4.232 4.350 0.000 0.000 0.266 21 T C 1.982 176.659 174.700 -0.039 0.000 1.037 21 T CA 1.789 63.880 62.100 -0.016 0.000 1.146 21 T CB -0.399 68.464 68.868 -0.009 0.000 0.865 21 T HN 0.275 nan 8.240 nan 0.000 0.435 22 T N 1.776 116.318 114.554 -0.021 0.000 2.720 22 T HA -0.122 4.228 4.350 0.000 0.000 0.268 22 T C 2.243 176.821 174.700 -0.203 0.000 1.037 22 T CA 1.661 63.727 62.100 -0.057 0.000 1.144 22 T CB -0.624 68.271 68.868 0.044 0.000 0.864 22 T HN 0.400 nan 8.240 nan 0.000 0.444 23 T N 1.676 116.179 114.554 -0.086 0.000 2.812 23 T HA 0.075 4.425 4.350 0.000 0.000 0.264 23 T C 2.409 177.006 174.700 -0.171 0.000 1.042 23 T CA 1.015 63.052 62.100 -0.105 0.000 1.140 23 T CB -0.460 68.481 68.868 0.121 0.000 0.870 23 T HN 0.420 nan 8.240 nan 0.000 0.445 24 A N 1.170 123.922 122.820 -0.112 0.000 1.902 24 A HA -0.005 4.315 4.320 0.000 0.000 0.217 24 A C 2.272 179.742 177.584 -0.188 0.000 1.181 24 A CA 1.175 53.139 52.037 -0.122 0.000 0.623 24 A CB -0.738 18.217 19.000 -0.075 0.000 0.818 24 A HN 0.502 nan 8.150 nan 0.000 0.443 25 I N -0.036 120.434 120.570 -0.167 0.000 2.163 25 I HA -0.234 3.936 4.170 0.000 0.000 0.240 25 I C 1.971 177.947 176.117 -0.236 0.000 1.081 25 I CA 1.254 62.467 61.300 -0.146 0.000 1.353 25 I CB -0.441 37.529 38.000 -0.050 0.000 1.054 25 I HN 0.298 nan 8.210 nan 0.000 0.407 26 N N 0.737 119.235 118.700 -0.336 0.000 2.331 26 N HA -0.071 4.670 4.740 0.000 0.000 0.180 26 N C 1.937 177.324 175.510 -0.204 0.000 1.019 26 N CA 0.972 53.808 53.050 -0.357 0.000 0.881 26 N CB -0.190 37.852 38.487 -0.742 0.000 0.972 26 N HN 0.337 nan 8.380 nan 0.000 0.435 27 L N 0.620 121.702 121.223 -0.234 0.000 2.056 27 L HA -0.069 4.271 4.340 0.000 0.000 0.207 27 L C 2.286 179.049 176.870 -0.179 0.000 1.078 27 L CA 0.871 55.659 54.840 -0.087 0.000 0.749 27 L CB -0.345 41.663 42.059 -0.085 0.000 0.901 27 L HN 0.102 nan 8.230 nan 0.000 0.433 28 A N -0.146 122.442 122.820 -0.387 0.000 1.908 28 A HA -0.225 4.095 4.320 0.000 0.000 0.218 28 A C 2.472 179.661 177.584 -0.658 0.000 1.181 28 A CA 1.782 53.393 52.037 -0.709 0.000 0.627 28 A CB -0.734 17.451 19.000 -1.358 0.000 0.818 28 A HN 0.454 nan 8.150 nan 0.000 0.445 29 A N -1.493 121.044 122.820 -0.473 0.000 1.908 29 A HA -0.104 4.217 4.320 0.000 0.000 0.218 29 A C 2.086 179.498 177.584 -0.287 0.000 1.181 29 A CA 1.724 53.630 52.037 -0.218 0.000 0.627 29 A CB -0.754 18.090 19.000 -0.260 0.000 0.818 29 A HN 0.594 nan 8.150 nan 0.000 0.445 30 Y N -0.422 119.854 120.300 -0.039 0.000 2.420 30 Y HA 0.109 4.659 4.550 0.000 0.000 0.292 30 Y C 2.092 177.986 175.900 -0.010 0.000 1.119 30 Y CA 0.703 58.803 58.100 -0.001 0.000 1.229 30 Y CB -0.269 38.202 38.460 0.019 0.000 1.026 30 Y HN 0.159 nan 8.280 nan 0.000 0.554 31 L N -1.048 120.212 121.223 0.061 0.000 2.093 31 L HA -0.180 4.160 4.340 0.000 0.000 0.208 31 L C 2.589 179.475 176.870 0.026 0.000 1.085 31 L CA 1.034 55.891 54.840 0.029 0.000 0.755 31 L CB -0.674 41.367 42.059 -0.029 0.000 0.904 31 L HN 0.203 nan 8.230 nan 0.000 0.435 32 A N 0.183 123.008 122.820 0.009 0.000 1.930 32 A HA -0.177 4.143 4.320 0.000 0.000 0.217 32 A C 2.315 179.936 177.584 0.061 0.000 1.175 32 A CA 1.265 53.338 52.037 0.061 0.000 0.627 32 A CB -0.408 18.685 19.000 0.156 0.000 0.815 32 A HN 0.317 nan 8.150 nan 0.000 0.443 33 R N -0.678 119.855 120.500 0.056 0.000 2.280 33 R HA 0.145 4.485 4.340 0.000 0.000 0.207 33 R C 1.053 177.401 176.300 0.080 0.000 1.043 33 R CA 0.469 56.609 56.100 0.067 0.000 1.006 33 R CB -0.260 30.085 30.300 0.075 0.000 0.885 33 R HN 0.459 nan 8.270 nan 0.000 0.467 34 L N -0.461 120.810 121.223 0.079 0.000 2.612 34 L HA 0.173 4.514 4.340 0.000 0.000 0.230 34 L C 0.964 177.864 176.870 0.050 0.000 1.140 34 L CA 0.279 55.160 54.840 0.068 0.000 0.896 34 L CB 0.371 42.471 42.059 0.068 0.000 1.065 34 L HN 0.428 nan 8.230 nan 0.000 0.447 35 G N -0.333 108.495 108.800 0.047 0.000 2.157 35 G HA2 -0.210 3.750 3.960 0.000 0.000 0.239 35 G HA3 -0.210 3.750 3.960 0.000 0.000 0.239 35 G C 0.174 175.094 174.900 0.033 0.000 0.982 35 G CA -0.273 44.849 45.100 0.037 0.000 0.650 35 G HN 0.151 nan 8.290 nan 0.000 0.527 36 K N 0.442 120.865 120.400 0.038 0.000 2.144 36 K HA 0.449 4.770 4.320 0.000 0.000 0.270 36 K C 0.627 177.256 176.600 0.048 0.000 1.005 36 K CA -0.627 55.683 56.287 0.038 0.000 0.932 36 K CB 0.898 33.419 32.500 0.035 0.000 1.021 36 K HN 0.319 nan 8.250 nan 0.000 0.462 37 R N 1.365 121.899 120.500 0.056 0.000 2.210 37 R HA 0.272 4.612 4.340 0.000 0.000 0.338 37 R C -0.393 176.017 176.300 0.183 0.000 1.062 37 R CA -0.433 55.717 56.100 0.083 0.000 0.902 37 R CB 0.521 30.834 30.300 0.022 0.000 1.050 37 R HN 0.198 nan 8.270 nan 0.000 0.461 38 V N 4.861 124.875 119.914 0.168 0.000 2.513 38 V HA 0.367 4.487 4.120 0.000 0.000 0.299 38 V C -0.594 175.511 176.094 0.018 0.000 1.035 38 V CA -0.995 61.354 62.300 0.082 0.000 0.889 38 V CB 1.886 33.680 31.823 -0.049 0.000 0.988 38 V HN 0.479 nan 8.190 nan 0.000 0.440 39 L N 5.484 126.556 121.223 -0.253 0.000 2.325 39 L HA 0.709 5.050 4.340 0.000 0.000 0.281 39 L C -1.021 175.740 176.870 -0.181 0.000 1.004 39 L CA -0.376 54.209 54.840 -0.426 0.000 0.823 39 L CB 1.471 42.893 42.059 -1.062 0.000 1.236 39 L HN 0.633 nan 8.230 nan 0.000 0.415 40 L N 6.528 127.737 121.223 -0.023 0.000 2.287 40 L HA 0.678 5.018 4.340 0.000 0.000 0.287 40 L C -1.162 175.711 176.870 0.006 0.000 1.022 40 L CA -0.240 54.590 54.840 -0.018 0.000 0.814 40 L CB 1.707 43.798 42.059 0.053 0.000 1.217 40 L HN 0.411 nan 8.230 nan 0.000 0.420 41 V N 4.276 124.178 119.914 -0.021 0.000 2.384 41 V HA 0.352 4.473 4.120 0.000 0.000 0.287 41 V C -0.522 175.574 176.094 0.004 0.000 1.020 41 V CA -0.681 61.617 62.300 -0.004 0.000 0.850 41 V CB 1.416 33.229 31.823 -0.016 0.000 0.987 41 V HN 0.699 nan 8.190 nan 0.000 0.436 42 D N 4.418 124.827 120.400 0.016 0.000 2.380 42 D HA 0.308 4.948 4.640 0.000 0.000 0.230 42 D C 0.485 176.794 176.300 0.014 0.000 1.154 42 D CA -0.024 53.983 54.000 0.012 0.000 0.859 42 D CB 1.273 42.080 40.800 0.012 0.000 1.045 42 D HN 0.474 nan 8.370 nan 0.000 0.495 43 L N 2.212 123.440 121.223 0.008 0.000 2.667 43 L HA 0.332 4.673 4.340 0.000 0.000 0.232 43 L C 0.895 177.770 176.870 0.008 0.000 1.138 43 L CA -0.299 54.548 54.840 0.011 0.000 0.921 43 L CB 0.242 42.304 42.059 0.006 0.000 1.180 43 L HN 0.304 nan 8.230 nan 0.000 0.487 44 A N 0.300 123.122 122.820 0.004 0.000 2.328 44 A HA 0.445 4.766 4.320 0.000 0.000 0.284 44 A C -1.731 175.852 177.584 -0.001 0.000 1.160 44 A CA -1.222 50.814 52.037 -0.001 0.000 0.818 44 A CB 0.469 19.466 19.000 -0.004 0.000 1.087 44 A HN -0.053 nan 8.150 nan 0.000 0.504 45 P HA -0.168 nan 4.420 nan 0.000 0.218 45 P C 1.054 178.346 177.300 -0.013 0.000 1.148 45 P CA 1.223 64.317 63.100 -0.009 0.000 0.822 45 P CB 0.241 31.934 31.700 -0.012 0.000 0.784 46 Q N -1.095 118.697 119.800 -0.013 0.000 2.170 46 Q HA 0.054 4.395 4.340 0.000 0.000 0.203 46 Q C 1.546 177.536 176.000 -0.017 0.000 0.976 46 Q CA 1.419 57.213 55.803 -0.016 0.000 0.858 46 Q CB -1.141 27.589 28.738 -0.014 0.000 0.907 46 Q HN 0.206 nan 8.270 nan 0.000 0.433 47 G N 0.450 109.242 108.800 -0.013 0.000 2.273 47 G HA2 -0.324 3.636 3.960 0.000 0.000 0.280 47 G HA3 -0.324 3.636 3.960 0.000 0.000 0.280 47 G C 0.468 175.357 174.900 -0.019 0.000 1.047 47 G CA 0.482 45.574 45.100 -0.015 0.000 0.869 47 G HN 0.263 nan 8.290 nan 0.000 0.502 48 N N 0.476 119.166 118.700 -0.016 0.000 2.142 48 N HA -0.012 4.728 4.740 0.000 0.000 0.186 48 N C 2.611 178.111 175.510 -0.016 0.000 1.023 48 N CA 1.705 54.744 53.050 -0.018 0.000 0.852 48 N CB -0.522 37.957 38.487 -0.014 0.000 0.998 48 N HN 0.757 nan 8.380 nan 0.000 0.424 49 A N 0.446 123.260 122.820 -0.010 0.000 1.908 49 A HA -0.146 4.174 4.320 0.000 0.000 0.218 49 A C 2.362 179.945 177.584 -0.002 0.000 1.181 49 A CA 2.073 54.109 52.037 -0.001 0.000 0.627 49 A CB -1.087 17.917 19.000 0.006 0.000 0.818 49 A HN 0.315 nan 8.150 nan 0.000 0.445 50 T N 0.007 114.551 114.554 -0.017 0.000 2.674 50 T HA -0.106 4.245 4.350 0.000 0.000 0.265 50 T C 2.277 176.945 174.700 -0.053 0.000 1.039 50 T CA 1.739 63.813 62.100 -0.043 0.000 1.150 50 T CB -0.374 68.461 68.868 -0.055 0.000 0.864 50 T HN 0.496 nan 8.240 nan 0.000 0.427 51 S N 1.060 116.733 115.700 -0.045 0.000 2.368 51 S HA -0.034 4.436 4.470 0.000 0.000 0.225 51 S C 2.410 176.985 174.600 -0.043 0.000 1.030 51 S CA 1.069 59.240 58.200 -0.048 0.000 0.999 51 S CB -0.839 62.335 63.200 -0.044 0.000 0.844 51 S HN 0.642 nan 8.310 nan 0.000 0.459 52 G N 0.774 109.556 108.800 -0.031 0.000 2.498 52 G HA2 -0.059 3.901 3.960 0.000 0.000 0.219 52 G HA3 -0.059 3.901 3.960 0.000 0.000 0.219 52 G C 0.940 175.833 174.900 -0.011 0.000 1.119 52 G CA 0.405 45.492 45.100 -0.023 0.000 0.766 52 G HN 0.479 nan 8.290 nan 0.000 0.552 53 L N 0.078 121.291 121.223 -0.017 0.000 2.818 53 L HA 0.325 4.665 4.340 0.000 0.000 0.243 53 L C 1.716 178.560 176.870 -0.044 0.000 1.185 53 L CA 0.164 54.991 54.840 -0.022 0.000 0.988 53 L CB 0.293 42.342 42.059 -0.018 0.000 1.292 53 L HN 0.240 nan 8.230 nan 0.000 0.519 54 G N 0.691 109.466 108.800 -0.042 0.000 2.198 54 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 54 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 54 G C 0.048 174.909 174.900 -0.064 0.000 1.025 54 G CA 0.279 45.353 45.100 -0.043 0.000 0.769 54 G HN 0.168 nan 8.290 nan 0.000 0.507 55 V N -0.117 119.738 119.914 -0.097 0.000 2.547 55 V HA 0.715 4.835 4.120 0.000 0.000 0.299 55 V C 0.652 176.659 176.094 -0.145 0.000 1.040 55 V CA -0.681 61.522 62.300 -0.161 0.000 0.913 55 V CB 1.908 33.559 31.823 -0.286 0.000 0.992 55 V HN 0.395 nan 8.190 nan 0.000 0.449 56 R N 3.124 123.542 120.500 -0.137 0.000 2.487 56 R HA 0.682 5.022 4.340 0.000 0.000 0.288 56 R C -0.609 175.639 176.300 -0.087 0.000 1.394 56 R CA -0.222 55.824 56.100 -0.091 0.000 1.155 56 R CB 1.036 31.305 30.300 -0.052 0.000 1.156 56 R HN 0.866 nan 8.270 nan 0.000 0.553 57 A N 2.511 125.266 122.820 -0.108 0.000 2.306 57 A HA 0.306 4.626 4.320 0.000 0.000 0.330 57 A C 0.528 178.114 177.584 0.003 0.000 1.146 57 A CA -0.680 51.331 52.037 -0.045 0.000 0.827 57 A CB 0.897 19.853 19.000 -0.074 0.000 1.178 57 A HN 0.887 nan 8.150 nan 0.000 0.490 58 E N 0.637 120.847 120.200 0.016 0.000 2.460 58 E HA 0.162 4.512 4.350 0.000 0.000 0.200 58 E C 0.053 176.624 176.600 -0.047 0.000 1.011 58 E CA 0.020 56.419 56.400 -0.001 0.000 0.912 58 E CB 0.396 30.084 29.700 -0.020 0.000 0.953 58 E HN 0.552 nan 8.360 nan 0.000 0.494 59 R N 0.237 120.698 120.500 -0.064 0.000 2.628 59 R HA 0.620 4.960 4.340 0.000 0.000 0.288 59 R C -0.506 175.872 176.300 0.130 0.000 0.980 59 R CA -0.410 55.553 56.100 -0.228 0.000 0.891 59 R CB 2.312 32.392 30.300 -0.366 0.000 1.188 59 R HN 0.138 nan 8.270 nan 0.000 0.450 60 G N -0.005 109.043 108.800 0.414 0.000 2.827 60 G HA2 0.195 4.156 3.960 0.000 0.000 0.202 60 G HA3 0.195 4.156 3.960 0.000 0.000 0.202 60 G C 0.479 175.531 174.900 0.253 0.000 1.185 60 G CA -0.419 44.843 45.100 0.270 0.000 0.920 60 G HN 0.223 nan 8.290 nan 0.000 0.550 61 V N 0.355 120.367 119.914 0.165 0.000 2.324 61 V HA -0.220 3.900 4.120 0.000 0.000 0.250 61 V C 2.273 178.418 176.094 0.084 0.000 1.060 61 V CA 2.611 64.974 62.300 0.105 0.000 1.042 61 V CB -0.985 30.882 31.823 0.074 0.000 0.650 61 V HN 0.544 nan 8.190 nan 0.000 0.450 62 Y N 0.780 121.058 120.300 -0.036 0.000 2.165 62 Y HA -0.292 4.259 4.550 0.001 0.000 0.286 62 Y C 2.708 178.476 175.900 -0.221 0.000 1.155 62 Y CA 2.210 60.210 58.100 -0.166 0.000 1.164 62 Y CB -0.374 37.913 38.460 -0.287 0.000 0.978 62 Y HN 0.391 nan 8.280 nan 0.000 0.513 63 H N -0.817 118.300 119.070 0.080 0.000 2.428 63 H HA -0.111 4.445 4.556 0.000 0.000 0.296 63 H C 2.211 177.502 175.328 -0.063 0.000 1.062 63 H CA 1.380 57.427 56.048 -0.002 0.000 1.350 63 H CB -0.303 29.520 29.762 0.102 0.000 1.403 63 H HN 0.428 nan 8.280 nan 0.000 0.533 64 L N 1.126 122.387 121.223 0.063 0.000 2.046 64 L HA -0.124 4.216 4.340 0.000 0.000 0.208 64 L C 2.219 179.061 176.870 -0.047 0.000 1.077 64 L CA 1.214 56.069 54.840 0.024 0.000 0.747 64 L CB -0.640 41.442 42.059 0.038 0.000 0.896 64 L HN 0.088 nan 8.230 nan 0.000 0.432 65 L N -0.721 120.432 121.223 -0.117 0.000 2.131 65 L HA -0.179 4.161 4.340 0.000 0.000 0.210 65 L C 2.451 179.202 176.870 -0.198 0.000 1.092 65 L CA 0.706 55.451 54.840 -0.158 0.000 0.759 65 L CB -0.622 41.313 42.059 -0.207 0.000 0.903 65 L HN 0.376 nan 8.230 nan 0.000 0.435 66 Q N -0.402 119.235 119.800 -0.271 0.000 2.435 66 Q HA 0.036 4.376 4.340 0.000 0.000 0.207 66 Q C 1.635 177.578 176.000 -0.095 0.000 0.956 66 Q CA 1.054 56.724 55.803 -0.222 0.000 0.917 66 Q CB 0.431 29.002 28.738 -0.278 0.000 0.997 66 Q HN 0.601 nan 8.270 nan 0.000 0.497 67 G N 0.318 109.082 108.800 -0.060 0.000 2.273 67 G HA2 -0.165 3.795 3.960 0.000 0.000 0.162 67 G HA3 -0.165 3.795 3.960 0.000 0.000 0.162 67 G C -0.292 174.609 174.900 0.003 0.000 1.006 67 G CA -0.507 44.579 45.100 -0.023 0.000 0.704 67 G HN 0.282 nan 8.290 nan 0.000 0.487 68 E N 1.485 121.697 120.200 0.021 0.000 2.338 68 E HA 0.371 4.721 4.350 0.000 0.000 0.272 68 E C -2.331 174.290 176.600 0.034 0.000 1.029 68 E CA -1.583 54.840 56.400 0.038 0.000 0.872 68 E CB 0.907 30.649 29.700 0.072 0.000 1.015 68 E HN 0.106 nan 8.360 nan 0.000 0.417 69 P HA -0.095 nan 4.420 nan 0.000 0.265 69 P C 0.355 177.679 177.300 0.040 0.000 1.193 69 P CA -0.057 63.061 63.100 0.029 0.000 0.765 69 P CB 0.520 32.231 31.700 0.019 0.000 0.823 70 L N 4.476 125.733 121.223 0.056 0.000 2.012 70 L HA -0.235 4.106 4.340 0.000 0.000 0.210 70 L C 1.732 178.648 176.870 0.077 0.000 1.073 70 L CA 2.105 56.994 54.840 0.080 0.000 0.748 70 L CB -1.089 41.040 42.059 0.117 0.000 0.891 70 L HN 0.267 nan 8.230 nan 0.000 0.431 71 E N 0.036 120.277 120.200 0.067 0.000 2.114 71 E HA -0.186 4.164 4.350 0.000 0.000 0.199 71 E C 1.982 178.578 176.600 -0.006 0.000 1.008 71 E CA 1.458 57.884 56.400 0.044 0.000 0.810 71 E CB -0.913 28.802 29.700 0.026 0.000 0.739 71 E HN 0.604 nan 8.360 nan 0.000 0.456 72 G N -0.940 107.852 108.800 -0.013 0.000 3.141 72 G HA2 0.095 4.056 3.960 0.000 0.000 0.218 72 G HA3 0.095 4.056 3.960 0.000 0.000 0.218 72 G C 1.001 175.863 174.900 -0.064 0.000 1.170 72 G CA -0.101 44.969 45.100 -0.048 0.000 0.769 72 G HN 0.156 nan 8.290 nan 0.000 0.546 73 L N 0.548 121.755 121.223 -0.028 0.000 2.609 73 L HA 0.214 4.554 4.340 0.000 0.000 0.230 73 L C 0.965 177.843 176.870 0.013 0.000 1.087 73 L CA -0.107 54.734 54.840 0.003 0.000 0.874 73 L CB 0.455 42.551 42.059 0.062 0.000 1.114 73 L HN 0.103 nan 8.230 nan 0.000 0.488 74 V N -2.876 117.017 119.914 -0.034 0.000 2.732 74 V HA 0.274 4.394 4.120 0.000 0.000 0.297 74 V C -0.287 175.683 176.094 -0.207 0.000 1.060 74 V CA -0.371 61.909 62.300 -0.033 0.000 1.038 74 V CB 0.729 32.537 31.823 -0.026 0.000 1.003 74 V HN 0.095 nan 8.190 nan 0.000 0.481 75 H N 4.550 123.542 119.070 -0.129 0.000 2.505 75 H HA 0.449 5.005 4.556 0.000 0.000 0.338 75 H C -2.581 172.647 175.328 -0.166 0.000 1.057 75 H CA -1.673 54.292 56.048 -0.139 0.000 1.202 75 H CB 2.438 32.150 29.762 -0.083 0.000 1.466 75 H HN 0.599 nan 8.280 nan 0.000 0.499 76 P HA 0.055 nan 4.420 nan 0.000 0.282 76 P C -0.563 176.683 177.300 -0.089 0.000 1.274 76 P CA -0.317 62.762 63.100 -0.035 0.000 0.770 76 P CB 1.091 32.775 31.700 -0.025 0.000 0.867 77 V N -0.558 119.207 119.914 -0.248 0.000 2.777 77 V HA 0.394 4.514 4.120 0.000 0.000 0.306 77 V C 0.045 175.707 176.094 -0.720 0.000 1.112 77 V CA -0.980 61.074 62.300 -0.411 0.000 0.917 77 V CB 1.461 33.035 31.823 -0.415 0.000 1.018 77 V HN 0.527 nan 8.190 nan 0.000 0.426 78 D N 3.089 123.258 120.400 -0.385 0.000 2.702 78 D HA -0.090 4.550 4.640 0.000 0.000 0.233 78 D C 1.445 177.667 176.300 -0.130 0.000 1.164 78 D CA 2.671 56.526 54.000 -0.242 0.000 0.638 78 D CB -1.124 39.589 40.800 -0.146 0.000 1.041 78 D HN 2.415 nan 8.370 nan 0.000 0.422 79 G N -1.692 107.046 108.800 -0.103 0.000 2.195 79 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 79 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 79 G C 0.310 175.296 174.900 0.143 0.000 0.984 79 G CA 0.583 45.709 45.100 0.044 0.000 0.633 79 G HN 0.918 nan 8.290 nan 0.000 0.525 80 F N -1.227 118.751 119.950 0.048 0.000 2.782 80 F HA 0.892 5.419 4.527 0.000 0.000 0.366 80 F C 0.086 176.018 175.800 0.220 0.000 1.171 80 F CA -2.017 56.014 58.000 0.052 0.000 1.064 80 F CB 0.620 39.628 39.000 0.014 0.000 1.449 80 F HN 0.081 nan 8.300 nan 0.000 0.520 81 H N 0.128 119.387 119.070 0.316 0.000 2.524 81 H HA 0.652 5.208 4.556 0.000 0.000 0.353 81 H C -1.590 173.852 175.328 0.190 0.000 1.136 81 H CA -1.096 55.056 56.048 0.173 0.000 1.193 81 H CB 2.614 32.519 29.762 0.238 0.000 1.558 81 H HN 0.594 nan 8.280 nan 0.000 0.515 82 L N 3.631 124.989 121.223 0.224 0.000 2.333 82 L HA 0.297 4.637 4.340 0.000 0.000 0.280 82 L C -1.627 175.323 176.870 0.134 0.000 1.004 82 L CA -0.873 54.069 54.840 0.170 0.000 0.820 82 L CB 1.324 43.449 42.059 0.110 0.000 1.247 82 L HN 0.452 nan 8.230 nan 0.000 0.416 83 L N 8.837 130.116 121.223 0.093 0.000 2.272 83 L HA 0.635 4.975 4.340 0.000 0.000 0.284 83 L C -2.295 174.619 176.870 0.073 0.000 1.045 83 L CA -1.874 53.020 54.840 0.090 0.000 0.842 83 L CB 0.408 42.500 42.059 0.054 0.000 1.224 83 L HN 0.500 nan 8.230 nan 0.000 0.430 84 P HA 0.204 nan 4.420 nan 0.000 0.272 84 P C -1.038 176.288 177.300 0.044 0.000 1.240 84 P CA -0.410 62.699 63.100 0.016 0.000 0.791 84 P CB 0.985 32.639 31.700 -0.078 0.000 0.978 85 A N 1.429 124.261 122.820 0.020 0.000 2.303 85 A HA 0.712 5.032 4.320 0.000 0.000 0.317 85 A C 0.359 177.960 177.584 0.029 0.000 1.149 85 A CA -0.184 51.873 52.037 0.032 0.000 0.822 85 A CB 0.367 19.374 19.000 0.013 0.000 1.131 85 A HN 0.683 nan 8.150 nan 0.000 0.493 86 T N -1.550 113.030 114.554 0.044 0.000 2.838 86 T HA 0.677 5.027 4.350 0.000 0.000 0.292 86 T C -2.369 172.325 174.700 -0.010 0.000 1.113 86 T CA -1.298 60.822 62.100 0.033 0.000 1.008 86 T CB 1.667 70.597 68.868 0.104 0.000 1.259 86 T HN 0.323 nan 8.240 nan 0.000 0.520 87 P HA 0.041 nan 4.420 nan 0.000 0.231 87 P C 0.258 177.485 177.300 -0.122 0.000 1.158 87 P CA 0.720 63.784 63.100 -0.060 0.000 0.763 87 P CB 0.031 31.701 31.700 -0.050 0.000 0.805 88 D N -0.241 120.047 120.400 -0.188 0.000 2.234 88 D HA -0.013 4.628 4.640 0.000 0.000 0.205 88 D C 2.101 178.173 176.300 -0.380 0.000 0.962 88 D CA 0.461 54.184 54.000 -0.460 0.000 0.855 88 D CB -0.595 39.694 40.800 -0.852 0.000 0.951 88 D HN 0.196 nan 8.370 nan 0.000 0.500 89 L N 0.481 121.626 121.223 -0.129 0.000 2.127 89 L HA -0.170 4.171 4.340 0.000 0.000 0.211 89 L C 2.231 179.091 176.870 -0.017 0.000 1.089 89 L CA 0.552 55.392 54.840 0.000 0.000 0.757 89 L CB -0.219 41.855 42.059 0.025 0.000 0.899 89 L HN -0.022 nan 8.230 nan 0.000 0.434 90 V N -0.106 119.774 119.914 -0.056 0.000 2.453 90 V HA -0.269 3.851 4.120 0.000 0.000 0.252 90 V C 2.276 178.349 176.094 -0.035 0.000 1.068 90 V CA 2.002 64.276 62.300 -0.043 0.000 1.070 90 V CB -1.044 30.746 31.823 -0.054 0.000 0.664 90 V HN 0.617 nan 8.190 nan 0.000 0.461 91 G N -1.278 107.488 108.800 -0.057 0.000 3.088 91 G HA2 0.225 4.186 3.960 0.000 0.000 0.217 91 G HA3 0.225 4.186 3.960 0.000 0.000 0.217 91 G C 1.407 176.335 174.900 0.047 0.000 1.159 91 G CA 0.558 45.645 45.100 -0.023 0.000 0.760 91 G HN 0.574 nan 8.290 nan 0.000 0.550 92 A N 0.359 123.232 122.820 0.089 0.000 2.239 92 A HA 0.142 4.462 4.320 0.000 0.000 0.209 92 A C 2.319 179.938 177.584 0.059 0.000 1.171 92 A CA 1.712 53.828 52.037 0.132 0.000 0.768 92 A CB -0.536 18.569 19.000 0.175 0.000 0.790 92 A HN 0.219 nan 8.150 nan 0.000 0.478 93 T N 0.048 114.623 114.554 0.035 0.000 2.607 93 T HA -0.189 4.161 4.350 0.000 0.000 0.267 93 T C 1.903 176.612 174.700 0.015 0.000 1.049 93 T CA 1.999 64.109 62.100 0.018 0.000 1.162 93 T CB -0.548 68.325 68.868 0.008 0.000 0.863 93 T HN 0.219 nan 8.240 nan 0.000 0.424 94 V N 1.382 121.305 119.914 0.016 0.000 2.287 94 V HA -0.198 3.922 4.120 0.000 0.000 0.248 94 V C 2.511 178.611 176.094 0.011 0.000 1.053 94 V CA 2.036 64.343 62.300 0.012 0.000 1.027 94 V CB -0.695 31.135 31.823 0.012 0.000 0.646 94 V HN 0.545 nan 8.190 nan 0.000 0.447 95 E N 0.218 120.429 120.200 0.017 0.000 2.038 95 E HA -0.220 4.130 4.350 0.000 0.000 0.195 95 E C 2.187 178.785 176.600 -0.002 0.000 1.000 95 E CA 1.546 57.949 56.400 0.006 0.000 0.803 95 E CB -0.156 29.547 29.700 0.005 0.000 0.750 95 E HN 0.570 nan 8.360 nan 0.000 0.448 96 L N 0.262 121.486 121.223 0.002 0.000 2.275 96 L HA -0.090 4.251 4.340 0.000 0.000 0.215 96 L C 2.572 179.440 176.870 -0.002 0.000 1.119 96 L CA 0.590 55.428 54.840 -0.003 0.000 0.790 96 L CB -0.408 41.652 42.059 0.002 0.000 0.919 96 L HN 0.222 nan 8.230 nan 0.000 0.443 97 A N 0.505 123.325 122.820 0.000 0.000 1.902 97 A HA -0.111 4.210 4.320 0.000 0.000 0.217 97 A C 2.274 179.856 177.584 -0.003 0.000 1.181 97 A CA 1.746 53.782 52.037 -0.001 0.000 0.623 97 A CB -0.950 18.050 19.000 0.000 0.000 0.818 97 A HN 0.422 nan 8.150 nan 0.000 0.443 98 G N -1.836 106.962 108.800 -0.003 0.000 2.985 98 G HA2 0.399 4.359 3.960 0.000 0.000 0.209 98 G HA3 0.399 4.359 3.960 0.000 0.000 0.209 98 G C 0.395 175.292 174.900 -0.006 0.000 1.165 98 G CA 0.812 45.910 45.100 -0.004 0.000 0.776 98 G HN 1.067 nan 8.290 nan 0.000 0.541 99 A N 0.957 123.772 122.820 -0.007 0.000 3.127 99 A HA 0.635 4.955 4.320 0.000 0.000 0.319 99 A C -1.355 176.224 177.584 -0.009 0.000 1.104 99 A CA -0.896 51.135 52.037 -0.009 0.000 0.802 99 A CB 1.246 20.237 19.000 -0.014 0.000 1.193 99 A HN 0.019 nan 8.150 nan 0.000 0.479 100 P HA -0.138 nan 4.420 nan 0.000 0.222 100 P C 1.069 178.365 177.300 -0.007 0.000 1.147 100 P CA 1.882 64.978 63.100 -0.006 0.000 0.790 100 P CB -0.049 31.648 31.700 -0.005 0.000 0.780 101 T N -4.804 109.746 114.554 -0.007 0.000 3.145 101 T HA 0.508 4.858 4.350 0.000 0.000 0.255 101 T C 1.718 176.413 174.700 -0.008 0.000 1.039 101 T CA 0.275 62.371 62.100 -0.006 0.000 0.928 101 T CB -0.340 68.525 68.868 -0.005 0.000 1.029 101 T HN -0.045 nan 8.240 nan 0.000 0.554 102 A N 1.905 124.717 122.820 -0.012 0.000 1.877 102 A HA 0.074 4.395 4.320 0.000 0.000 0.216 102 A C 2.139 179.713 177.584 -0.017 0.000 1.186 102 A CA 1.511 53.537 52.037 -0.018 0.000 0.620 102 A CB -0.880 18.104 19.000 -0.026 0.000 0.822 102 A HN 0.497 nan 8.150 nan 0.000 0.443 103 L N 0.019 121.234 121.223 -0.013 0.000 2.046 103 L HA -0.145 4.195 4.340 0.000 0.000 0.208 103 L C 2.485 179.353 176.870 -0.003 0.000 1.077 103 L CA 2.465 57.300 54.840 -0.009 0.000 0.747 103 L CB -0.667 41.389 42.059 -0.006 0.000 0.896 103 L HN 0.503 nan 8.230 nan 0.000 0.432 104 R N -0.174 120.325 120.500 -0.002 0.000 2.094 104 R HA -0.230 4.110 4.340 0.000 0.000 0.239 104 R C 2.093 178.396 176.300 0.005 0.000 1.137 104 R CA 2.301 58.403 56.100 0.003 0.000 0.943 104 R CB -0.381 29.920 30.300 0.001 0.000 0.850 104 R HN 0.565 nan 8.270 nan 0.000 0.433 105 E N -0.440 119.760 120.200 0.001 0.000 2.204 105 E HA -0.120 4.230 4.350 0.000 0.000 0.194 105 E C 1.756 178.358 176.600 0.003 0.000 0.989 105 E CA 0.960 57.361 56.400 0.002 0.000 0.824 105 E CB 0.004 29.701 29.700 -0.003 0.000 0.756 105 E HN 0.496 nan 8.360 nan 0.000 0.477 106 A N 0.876 123.696 122.820 -0.000 0.000 2.072 106 A HA 0.037 4.357 4.320 0.000 0.000 0.216 106 A C 1.369 178.963 177.584 0.017 0.000 1.156 106 A CA 0.152 52.190 52.037 0.002 0.000 0.701 106 A CB -0.068 18.925 19.000 -0.011 0.000 0.816 106 A HN 0.104 nan 8.150 nan 0.000 0.458 107 L N 1.574 122.808 121.223 0.020 0.000 2.391 107 L HA 0.125 4.465 4.340 0.000 0.000 0.249 107 L C 0.165 177.065 176.870 0.050 0.000 1.308 107 L CA -0.218 54.642 54.840 0.033 0.000 1.209 107 L CB -0.267 41.805 42.059 0.023 0.000 1.401 107 L HN 0.256 nan 8.230 nan 0.000 0.416 108 R N 1.360 121.895 120.500 0.058 0.000 3.710 108 R HA 0.026 4.366 4.340 0.000 0.000 0.201 108 R C 0.053 176.419 176.300 0.109 0.000 1.641 108 R CA -0.188 55.951 56.100 0.065 0.000 1.390 108 R CB -0.248 30.082 30.300 0.050 0.000 1.341 108 R HN 0.459 nan 8.270 nan 0.000 0.728 109 D N -0.071 120.410 120.400 0.135 0.000 2.525 109 D HA -0.074 4.566 4.640 0.000 0.000 0.229 109 D C 0.982 177.419 176.300 0.229 0.000 1.202 109 D CA -0.234 53.920 54.000 0.257 0.000 0.828 109 D CB 0.396 41.331 40.800 0.225 0.000 1.008 109 D HN 0.270 nan 8.370 nan 0.000 0.493 110 E N 0.747 121.014 120.200 0.113 0.000 2.333 110 E HA -0.174 4.176 4.350 0.000 0.000 0.200 110 E C 1.704 178.317 176.600 0.021 0.000 1.010 110 E CA 1.226 57.664 56.400 0.064 0.000 0.841 110 E CB -1.014 28.706 29.700 0.033 0.000 0.757 110 E HN 0.428 nan 8.360 nan 0.000 0.508 111 G N -0.510 108.266 108.800 -0.040 0.000 2.848 111 G HA2 -0.012 3.948 3.960 0.000 0.000 0.208 111 G HA3 -0.012 3.948 3.960 0.000 0.000 0.208 111 G C -0.058 174.638 174.900 -0.340 0.000 1.152 111 G CA -0.091 44.879 45.100 -0.216 0.000 0.789 111 G HN 0.154 nan 8.290 nan 0.000 0.531 112 Y N -0.309 119.996 120.300 0.009 0.000 2.457 112 Y HA 0.350 4.901 4.550 0.001 0.000 0.333 112 Y C 0.898 176.797 175.900 -0.001 0.000 1.119 112 Y CA -1.172 56.927 58.100 -0.002 0.000 1.143 112 Y CB 1.641 40.106 38.460 0.008 0.000 1.230 112 Y HN -0.087 nan 8.280 nan 0.000 0.469 113 D N 0.933 121.428 120.400 0.158 0.000 2.183 113 D HA 0.096 4.737 4.640 0.000 0.000 0.205 113 D C -0.199 176.150 176.300 0.083 0.000 0.962 113 D CA 1.281 55.334 54.000 0.088 0.000 0.849 113 D CB 0.550 41.385 40.800 0.059 0.000 0.978 113 D HN 0.297 nan 8.370 nan 0.000 0.488 114 L N 0.489 121.765 121.223 0.088 0.000 2.422 114 L HA 0.427 4.767 4.340 0.000 0.000 0.264 114 L C -1.079 175.790 176.870 -0.003 0.000 0.984 114 L CA -0.810 54.051 54.840 0.036 0.000 0.819 114 L CB 3.344 45.408 42.059 0.009 0.000 1.330 114 L HN -0.368 nan 8.230 nan 0.000 0.410 115 V N 3.829 123.726 119.914 -0.028 0.000 2.443 115 V HA 0.450 4.571 4.120 0.000 0.000 0.293 115 V C -0.254 175.799 176.094 -0.068 0.000 1.021 115 V CA -0.397 61.854 62.300 -0.082 0.000 0.848 115 V CB 1.981 33.765 31.823 -0.065 0.000 0.998 115 V HN 0.494 nan 8.190 nan 0.000 0.424 116 L N 5.881 127.049 121.223 -0.092 0.000 2.295 116 L HA 0.595 4.935 4.340 0.000 0.000 0.285 116 L C -0.676 176.158 176.870 -0.059 0.000 1.035 116 L CA -0.479 54.315 54.840 -0.077 0.000 0.806 116 L CB 1.516 43.507 42.059 -0.114 0.000 1.214 116 L HN 0.434 nan 8.230 nan 0.000 0.426 117 L N 2.934 124.134 121.223 -0.039 0.000 2.294 117 L HA 0.344 4.685 4.340 0.000 0.000 0.283 117 L C -0.572 176.286 176.870 -0.021 0.000 1.015 117 L CA -0.533 54.292 54.840 -0.026 0.000 0.831 117 L CB 1.575 43.623 42.059 -0.018 0.000 1.217 117 L HN 0.490 nan 8.230 nan 0.000 0.420 118 D N 3.292 123.681 120.400 -0.019 0.000 2.347 118 D HA 0.460 5.100 4.640 0.000 0.000 0.235 118 D C -0.195 176.100 176.300 -0.008 0.000 1.149 118 D CA 0.002 53.993 54.000 -0.015 0.000 0.850 118 D CB 1.431 42.222 40.800 -0.015 0.000 1.061 118 D HN 0.557 nan 8.370 nan 0.000 0.487 119 A N 5.005 127.821 122.820 -0.007 0.000 2.295 119 A HA 0.682 5.002 4.320 0.000 0.000 0.318 119 A C -2.336 175.245 177.584 -0.005 0.000 1.134 119 A CA -1.240 50.794 52.037 -0.005 0.000 0.827 119 A CB 0.751 19.747 19.000 -0.006 0.000 1.136 119 A HN 0.529 nan 8.150 nan 0.000 0.493 120 P HA 0.252 nan 4.420 nan 0.000 0.276 120 P C -2.726 174.568 177.300 -0.009 0.000 1.261 120 P CA -1.659 61.437 63.100 -0.007 0.000 0.800 120 P CB 0.198 31.894 31.700 -0.007 0.000 1.066 121 P HA 0.050 nan 4.420 nan 0.000 0.241 121 P C -0.361 176.928 177.300 -0.019 0.000 1.760 121 P CA 0.505 63.597 63.100 -0.014 0.000 1.081 121 P CB -0.637 31.055 31.700 -0.015 0.000 1.975 122 S N 1.584 117.274 115.700 -0.018 0.000 2.683 122 S HA 0.173 4.643 4.470 0.000 0.000 0.264 122 S C -0.783 173.807 174.600 -0.017 0.000 1.066 122 S CA -0.876 57.313 58.200 -0.019 0.000 0.846 122 S CB 0.540 63.730 63.200 -0.017 0.000 1.114 122 S HN 0.087 nan 8.310 nan 0.000 0.476 123 L N 2.871 124.085 121.223 -0.016 0.000 3.108 123 L HA 0.444 4.784 4.340 0.000 0.000 0.251 123 L C 0.942 177.805 176.870 -0.011 0.000 1.315 123 L CA 0.232 55.064 54.840 -0.014 0.000 1.048 123 L CB -0.663 41.387 42.059 -0.015 0.000 1.432 123 L HN 1.012 nan 8.230 nan 0.000 0.543 124 S N -0.491 115.204 115.700 -0.010 0.000 2.606 124 S HA 0.261 4.731 4.470 0.000 0.000 0.257 124 S C -1.490 173.107 174.600 -0.005 0.000 1.327 124 S CA -0.665 57.531 58.200 -0.007 0.000 0.984 124 S CB 0.430 63.626 63.200 -0.006 0.000 0.941 124 S HN 0.165 nan 8.310 nan 0.000 0.576 125 P HA -0.012 nan 4.420 nan 0.000 0.219 125 P C 1.388 178.687 177.300 -0.001 0.000 1.146 125 P CA 0.909 64.008 63.100 -0.001 0.000 0.808 125 P CB -0.079 31.622 31.700 0.001 0.000 0.779 126 L N -1.558 119.666 121.223 0.001 0.000 2.056 126 L HA -0.154 4.186 4.340 0.000 0.000 0.207 126 L C 2.265 179.134 176.870 -0.001 0.000 1.078 126 L CA 1.686 56.528 54.840 0.003 0.000 0.749 126 L CB -1.353 40.709 42.059 0.005 0.000 0.901 126 L HN 0.017 nan 8.230 nan 0.000 0.433 127 T N -0.137 114.415 114.554 -0.004 0.000 2.812 127 T HA -0.155 4.195 4.350 0.000 0.000 0.264 127 T C 1.794 176.489 174.700 -0.007 0.000 1.042 127 T CA 1.032 63.128 62.100 -0.007 0.000 1.140 127 T CB -0.186 68.677 68.868 -0.009 0.000 0.870 127 T HN 0.093 nan 8.240 nan 0.000 0.445 128 L N 1.979 123.198 121.223 -0.007 0.000 2.046 128 L HA -0.010 4.331 4.340 0.000 0.000 0.208 128 L C 2.038 178.904 176.870 -0.006 0.000 1.077 128 L CA 1.647 56.483 54.840 -0.007 0.000 0.747 128 L CB -0.772 41.283 42.059 -0.007 0.000 0.896 128 L HN 0.194 nan 8.230 nan 0.000 0.432 129 N N -0.544 118.153 118.700 -0.005 0.000 2.244 129 N HA -0.136 4.605 4.740 0.000 0.000 0.183 129 N C 1.717 177.225 175.510 -0.005 0.000 1.016 129 N CA 1.263 54.310 53.050 -0.005 0.000 0.866 129 N CB 0.024 38.508 38.487 -0.004 0.000 0.980 129 N HN 0.519 nan 8.380 nan 0.000 0.430 130 A N 1.337 124.154 122.820 -0.005 0.000 1.898 130 A HA -0.032 4.289 4.320 0.000 0.000 0.216 130 A C 2.269 179.849 177.584 -0.006 0.000 1.181 130 A CA 0.780 52.814 52.037 -0.006 0.000 0.620 130 A CB -0.565 18.431 19.000 -0.006 0.000 0.819 130 A HN 0.180 nan 8.150 nan 0.000 0.442 131 L N -0.974 120.245 121.223 -0.007 0.000 2.217 131 L HA -0.101 4.239 4.340 0.000 0.000 0.211 131 L C 2.872 179.738 176.870 -0.006 0.000 1.107 131 L CA 0.837 55.672 54.840 -0.008 0.000 0.783 131 L CB -0.419 41.634 42.059 -0.010 0.000 0.919 131 L HN 0.434 nan 8.230 nan 0.000 0.442 132 A N -0.257 122.560 122.820 -0.005 0.000 2.067 132 A HA 0.131 4.451 4.320 0.000 0.000 0.217 132 A C 2.355 179.938 177.584 -0.002 0.000 1.156 132 A CA 1.236 53.271 52.037 -0.004 0.000 0.683 132 A CB -0.253 18.745 19.000 -0.004 0.000 0.808 132 A HN 0.352 nan 8.150 nan 0.000 0.455 133 A N -0.709 122.110 122.820 -0.002 0.000 2.115 133 A HA 0.651 4.971 4.320 0.000 0.000 0.211 133 A C 1.381 178.966 177.584 0.001 0.000 1.169 133 A CA 0.774 52.811 52.037 0.000 0.000 0.787 133 A CB -0.460 18.539 19.000 -0.000 0.000 0.858 133 A HN 0.802 nan 8.150 nan 0.000 0.474 134 A N -0.230 122.590 122.820 -0.001 0.000 2.304 134 A HA 0.578 4.898 4.320 0.000 0.000 0.271 134 A C 0.462 178.047 177.584 0.002 0.000 1.091 134 A CA -0.089 51.949 52.037 0.001 0.000 0.812 134 A CB 0.432 19.432 19.000 -0.001 0.000 1.056 134 A HN 0.257 nan 8.150 nan 0.000 0.489 135 E N -0.080 120.123 120.200 0.006 0.000 2.413 135 E HA 0.272 4.622 4.350 0.000 0.000 0.203 135 E C 0.746 177.349 176.600 0.005 0.000 0.957 135 E CA 0.850 57.254 56.400 0.006 0.000 0.950 135 E CB 0.734 30.440 29.700 0.010 0.000 0.957 135 E HN 0.772 nan 8.360 nan 0.000 0.497 136 G N -0.231 108.574 108.800 0.009 0.000 2.563 136 G HA2 0.574 4.534 3.960 0.000 0.000 0.302 136 G HA3 0.574 4.534 3.960 0.000 0.000 0.302 136 G C -1.318 173.589 174.900 0.013 0.000 1.301 136 G CA -0.556 44.551 45.100 0.012 0.000 0.965 136 G HN -0.046 nan 8.290 nan 0.000 0.480 137 V N 0.615 120.536 119.914 0.011 0.000 2.638 137 V HA 0.520 4.640 4.120 0.000 0.000 0.306 137 V C -0.480 175.636 176.094 0.036 0.000 1.052 137 V CA -0.756 61.551 62.300 0.012 0.000 0.885 137 V CB 1.834 33.650 31.823 -0.012 0.000 0.999 137 V HN 0.577 nan 8.190 nan 0.000 0.424 138 V N 5.198 125.151 119.914 0.064 0.000 2.384 138 V HA 0.413 4.533 4.120 0.000 0.000 0.287 138 V C -0.211 175.930 176.094 0.077 0.000 1.020 138 V CA -0.514 61.865 62.300 0.132 0.000 0.850 138 V CB 1.953 33.872 31.823 0.160 0.000 0.987 138 V HN 0.633 nan 8.190 nan 0.000 0.436 139 V N 8.536 128.486 119.914 0.061 0.000 2.294 139 V HA 0.332 4.452 4.120 0.000 0.000 0.272 139 V C -2.084 174.033 176.094 0.039 0.000 1.027 139 V CA -1.711 60.597 62.300 0.014 0.000 0.823 139 V CB 1.520 33.309 31.823 -0.057 0.000 1.030 139 V HN 0.718 nan 8.190 nan 0.000 0.457 140 P HA 0.267 nan 4.420 nan 0.000 0.281 140 P C -0.824 176.499 177.300 0.038 0.000 1.252 140 P CA -0.113 63.023 63.100 0.059 0.000 0.778 140 P CB 1.770 33.511 31.700 0.068 0.000 0.895 141 V N 4.414 124.355 119.914 0.044 0.000 2.409 141 V HA 0.223 4.343 4.120 0.000 0.000 0.290 141 V C 0.584 176.714 176.094 0.061 0.000 1.017 141 V CA -0.695 61.626 62.300 0.036 0.000 0.841 141 V CB 1.169 33.004 31.823 0.020 0.000 1.003 141 V HN 0.568 nan 8.190 nan 0.000 0.426 142 Q N 3.293 123.131 119.800 0.062 0.000 2.330 142 Q HA 0.301 4.641 4.340 0.000 0.000 0.279 142 Q C 0.796 176.849 176.000 0.088 0.000 1.024 142 Q CA 0.102 55.953 55.803 0.079 0.000 0.900 142 Q CB 1.104 29.885 28.738 0.073 0.000 1.221 142 Q HN 0.939 nan 8.270 nan 0.000 0.396 143 A N 5.239 128.129 122.820 0.116 0.000 2.900 143 A HA 0.096 4.416 4.320 0.000 0.000 0.246 143 A C -0.524 177.110 177.584 0.083 0.000 1.725 143 A CA 0.263 52.380 52.037 0.134 0.000 1.400 143 A CB -0.278 18.860 19.000 0.230 0.000 0.973 143 A HN 0.786 nan 8.150 nan 0.000 0.635 144 E N -1.778 118.465 120.200 0.071 0.000 2.445 144 E HA 0.272 4.622 4.350 0.000 0.000 0.273 144 E C -0.100 176.539 176.600 0.064 0.000 0.961 144 E CA -0.824 55.613 56.400 0.062 0.000 0.807 144 E CB 0.636 30.372 29.700 0.059 0.000 1.362 144 E HN 0.278 nan 8.360 nan 0.000 0.453 145 Y N 0.906 121.159 120.300 -0.077 0.000 2.114 145 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 145 Y C 1.730 177.604 175.900 -0.043 0.000 1.143 145 Y CA 1.912 59.945 58.100 -0.112 0.000 1.135 145 Y CB -0.208 38.109 38.460 -0.239 0.000 0.980 145 Y HN 0.637 nan 8.280 nan 0.000 0.499 146 Y N 0.132 120.292 120.300 -0.233 0.000 2.151 146 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 146 Y C 2.764 178.510 175.900 -0.257 0.000 1.166 146 Y CA 1.223 59.129 58.100 -0.323 0.000 1.163 146 Y CB -1.438 36.976 38.460 -0.077 0.000 0.974 146 Y HN 0.278 nan 8.280 nan 0.000 0.511 147 A N -0.437 122.396 122.820 0.022 0.000 1.898 147 A HA -0.150 4.171 4.320 0.000 0.000 0.216 147 A C 2.254 179.807 177.584 -0.052 0.000 1.181 147 A CA 1.533 53.568 52.037 -0.004 0.000 0.620 147 A CB -1.075 17.942 19.000 0.028 0.000 0.819 147 A HN 0.409 nan 8.150 nan 0.000 0.442 148 L N 0.026 121.202 121.223 -0.079 0.000 2.046 148 L HA -0.145 4.196 4.340 0.000 0.000 0.208 148 L C 2.242 179.042 176.870 -0.116 0.000 1.077 148 L CA 2.585 57.386 54.840 -0.066 0.000 0.747 148 L CB -0.584 41.453 42.059 -0.037 0.000 0.896 148 L HN 0.494 nan 8.230 nan 0.000 0.432 149 E N -0.200 119.833 120.200 -0.278 0.000 2.204 149 E HA -0.166 4.184 4.350 0.000 0.000 0.195 149 E C 1.861 178.396 176.600 -0.109 0.000 0.990 149 E CA 1.194 57.442 56.400 -0.253 0.000 0.821 149 E CB -0.247 29.149 29.700 -0.507 0.000 0.750 149 E HN 0.623 nan 8.360 nan 0.000 0.477 150 G N 0.016 108.762 108.800 -0.090 0.000 2.880 150 G HA2 -0.013 3.947 3.960 0.000 0.000 0.209 150 G HA3 -0.013 3.947 3.960 0.000 0.000 0.209 150 G C 1.636 176.509 174.900 -0.044 0.000 1.157 150 G CA 0.306 45.374 45.100 -0.053 0.000 0.779 150 G HN 0.160 nan 8.290 nan 0.000 0.539 151 V N 1.715 121.603 119.914 -0.042 0.000 2.287 151 V HA -0.205 3.916 4.120 0.000 0.000 0.248 151 V C 3.294 179.354 176.094 -0.057 0.000 1.053 151 V CA 2.085 64.336 62.300 -0.081 0.000 1.027 151 V CB -0.893 30.872 31.823 -0.097 0.000 0.646 151 V HN 0.433 nan 8.190 nan 0.000 0.447 152 A N 0.743 123.599 122.820 0.060 0.000 1.873 152 A HA -0.186 4.135 4.320 0.000 0.000 0.218 152 A C 2.445 180.048 177.584 0.032 0.000 1.193 152 A CA 2.305 54.405 52.037 0.105 0.000 0.629 152 A CB -1.423 17.648 19.000 0.118 0.000 0.826 152 A HN 0.551 nan 8.150 nan 0.000 0.447 153 G N -0.689 108.117 108.800 0.011 0.000 2.432 153 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 153 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 153 G C 1.584 176.471 174.900 -0.021 0.000 1.135 153 G CA 0.979 46.078 45.100 -0.002 0.000 0.767 153 G HN 0.505 nan 8.290 nan 0.000 0.550 154 L N -0.020 121.178 121.223 -0.041 0.000 2.027 154 L HA 0.082 4.422 4.340 0.000 0.000 0.206 154 L C 2.761 179.592 176.870 -0.065 0.000 1.074 154 L CA 0.976 55.782 54.840 -0.056 0.000 0.745 154 L CB -0.150 41.863 42.059 -0.076 0.000 0.898 154 L HN 0.174 nan 8.230 nan 0.000 0.433 155 L N -0.305 120.865 121.223 -0.089 0.000 2.131 155 L HA -0.177 4.163 4.340 0.000 0.000 0.210 155 L C 2.814 179.661 176.870 -0.039 0.000 1.092 155 L CA 0.980 55.767 54.840 -0.089 0.000 0.759 155 L CB -0.882 41.102 42.059 -0.126 0.000 0.903 155 L HN 0.365 nan 8.230 nan 0.000 0.435 156 A N -0.315 122.494 122.820 -0.018 0.000 1.933 156 A HA -0.185 4.135 4.320 0.000 0.000 0.218 156 A C 2.367 179.944 177.584 -0.011 0.000 1.175 156 A CA 2.265 54.300 52.037 -0.003 0.000 0.628 156 A CB -0.781 18.223 19.000 0.007 0.000 0.814 156 A HN 0.366 nan 8.150 nan 0.000 0.444 157 T N 0.545 115.088 114.554 -0.018 0.000 2.777 157 T HA -0.049 4.301 4.350 0.000 0.000 0.266 157 T C 1.782 176.470 174.700 -0.020 0.000 1.040 157 T CA 1.346 63.435 62.100 -0.018 0.000 1.141 157 T CB -0.378 68.478 68.868 -0.021 0.000 0.868 157 T HN 0.384 nan 8.240 nan 0.000 0.444 158 L N 0.857 122.063 121.223 -0.028 0.000 2.127 158 L HA -0.096 4.244 4.340 0.000 0.000 0.211 158 L C 2.821 179.678 176.870 -0.021 0.000 1.089 158 L CA 1.097 55.920 54.840 -0.029 0.000 0.757 158 L CB -0.540 41.494 42.059 -0.042 0.000 0.899 158 L HN 0.174 nan 8.230 nan 0.000 0.434 159 E N 0.288 120.477 120.200 -0.018 0.000 2.152 159 E HA -0.170 4.180 4.350 0.000 0.000 0.192 159 E C 2.035 178.630 176.600 -0.008 0.000 0.983 159 E CA 0.868 57.261 56.400 -0.011 0.000 0.818 159 E CB -0.008 29.689 29.700 -0.006 0.000 0.758 159 E HN 0.569 nan 8.360 nan 0.000 0.467 160 E N 0.323 120.518 120.200 -0.008 0.000 2.077 160 E HA -0.119 4.231 4.350 0.000 0.000 0.193 160 E C 2.219 178.815 176.600 -0.007 0.000 0.989 160 E CA 1.108 57.505 56.400 -0.006 0.000 0.800 160 E CB 0.034 29.730 29.700 -0.006 0.000 0.746 160 E HN 0.035 nan 8.360 nan 0.000 0.452 161 V N 1.249 121.157 119.914 -0.009 0.000 2.343 161 V HA -0.247 3.873 4.120 0.000 0.000 0.247 161 V C 2.430 178.519 176.094 -0.007 0.000 1.051 161 V CA 1.844 64.139 62.300 -0.008 0.000 1.036 161 V CB -0.493 31.323 31.823 -0.010 0.000 0.654 161 V HN 0.192 nan 8.190 nan 0.000 0.451 162 R N 0.229 120.724 120.500 -0.008 0.000 2.115 162 R HA -0.110 4.230 4.340 0.000 0.000 0.230 162 R C 2.223 178.520 176.300 -0.005 0.000 1.111 162 R CA 1.327 57.422 56.100 -0.007 0.000 0.976 162 R CB -0.375 29.919 30.300 -0.009 0.000 0.870 162 R HN 0.499 nan 8.270 nan 0.000 0.445 163 A N -0.803 122.015 122.820 -0.005 0.000 2.076 163 A HA -0.043 4.277 4.320 0.000 0.000 0.220 163 A C 1.666 179.248 177.584 -0.002 0.000 1.160 163 A CA 1.851 53.887 52.037 -0.003 0.000 0.653 163 A CB -0.197 18.802 19.000 -0.002 0.000 0.801 163 A HN 0.601 nan 8.150 nan 0.000 0.455 164 G N -2.015 106.783 108.800 -0.003 0.000 3.855 164 G HA2 0.097 4.058 3.960 0.000 0.000 0.212 164 G HA3 0.097 4.058 3.960 0.000 0.000 0.212 164 G C 1.114 176.012 174.900 -0.003 0.000 1.544 164 G CA 0.432 45.531 45.100 -0.002 0.000 0.913 164 G HN 0.205 nan 8.290 nan 0.000 0.691 165 L N 0.297 121.518 121.223 -0.003 0.000 2.042 165 L HA 0.098 4.438 4.340 0.000 0.000 0.210 165 L C 0.439 177.307 176.870 -0.003 0.000 1.076 165 L CA 1.630 56.468 54.840 -0.004 0.000 0.749 165 L CB 0.139 42.196 42.059 -0.005 0.000 0.893 165 L HN 0.333 nan 8.230 nan 0.000 0.432 166 N N -1.530 117.168 118.700 -0.004 0.000 2.732 166 N HA 0.205 4.945 4.740 0.000 0.000 0.247 166 N C -2.264 173.244 175.510 -0.003 0.000 1.305 166 N CA -1.390 51.658 53.050 -0.003 0.000 0.762 166 N CB 1.291 39.776 38.487 -0.003 0.000 1.361 166 N HN -0.217 nan 8.380 nan 0.000 0.545 167 P HA -0.080 nan 4.420 nan 0.000 0.225 167 P C 0.762 178.061 177.300 -0.002 0.000 1.148 167 P CA 0.905 64.003 63.100 -0.002 0.000 0.779 167 P CB 0.236 31.936 31.700 -0.001 0.000 0.780 168 R N -1.118 119.381 120.500 -0.001 0.000 2.317 168 R HA 0.160 4.501 4.340 0.000 0.000 0.208 168 R C 0.320 176.619 176.300 -0.002 0.000 0.914 168 R CA -0.231 55.869 56.100 -0.000 0.000 1.060 168 R CB -1.302 28.999 30.300 0.003 0.000 1.015 168 R HN 0.197 nan 8.270 nan 0.000 0.498 169 L N 3.364 124.584 121.223 -0.004 0.000 2.360 169 L HA 0.197 4.537 4.340 0.000 0.000 0.276 169 L C 0.103 176.966 176.870 -0.011 0.000 1.121 169 L CA -0.008 54.828 54.840 -0.007 0.000 0.845 169 L CB 0.507 42.560 42.059 -0.009 0.000 1.143 169 L HN 0.286 nan 8.230 nan 0.000 0.452 170 R N 4.215 124.707 120.500 -0.013 0.000 2.698 170 R HA 0.525 4.865 4.340 0.000 0.000 0.275 170 R C -1.476 174.806 176.300 -0.030 0.000 1.001 170 R CA -1.166 54.921 56.100 -0.021 0.000 0.896 170 R CB 1.133 31.423 30.300 -0.017 0.000 1.218 170 R HN 0.516 nan 8.270 nan 0.000 0.462 171 L N 3.069 124.263 121.223 -0.048 0.000 2.369 171 L HA 0.110 4.450 4.340 0.000 0.000 0.279 171 L C 0.531 177.354 176.870 -0.079 0.000 1.108 171 L CA -0.222 54.576 54.840 -0.070 0.000 0.852 171 L CB 0.898 42.895 42.059 -0.104 0.000 1.169 171 L HN 0.862 nan 8.230 nan 0.000 0.452 172 L N 4.843 126.035 121.223 -0.051 0.000 2.131 172 L HA 0.490 4.830 4.340 0.000 0.000 0.206 172 L C 0.871 177.616 176.870 -0.208 0.000 1.087 172 L CA 1.337 56.154 54.840 -0.040 0.000 0.767 172 L CB -0.432 41.675 42.059 0.081 0.000 0.917 172 L HN 0.816 nan 8.230 nan 0.000 0.441 173 G N -1.499 107.156 108.800 -0.243 0.000 2.377 173 G HA2 0.297 4.257 3.960 0.000 0.000 0.297 173 G HA3 0.297 4.257 3.960 0.000 0.000 0.297 173 G C -1.654 173.091 174.900 -0.259 0.000 1.547 173 G CA -0.734 43.982 45.100 -0.639 0.000 0.833 173 G HN -0.048 nan 8.290 nan 0.000 0.583 174 I N 0.772 121.168 120.570 -0.290 0.000 2.336 174 I HA 0.417 4.588 4.170 0.000 0.000 0.292 174 I C -0.498 175.706 176.117 0.144 0.000 0.991 174 I CA -0.751 60.505 61.300 -0.073 0.000 1.227 174 I CB 1.664 39.569 38.000 -0.159 0.000 1.366 174 I HN 0.365 nan 8.210 nan 0.000 0.466 175 L N 8.519 129.881 121.223 0.232 0.000 2.287 175 L HA 0.458 4.798 4.340 0.000 0.000 0.287 175 L C -0.487 176.444 176.870 0.101 0.000 1.022 175 L CA -0.364 54.620 54.840 0.241 0.000 0.814 175 L CB 1.533 43.692 42.059 0.168 0.000 1.217 175 L HN 0.265 nan 8.230 nan 0.000 0.420 176 V N 4.548 124.502 119.914 0.067 0.000 2.508 176 V HA 0.448 4.568 4.120 0.000 0.000 0.281 176 V C 0.660 176.779 176.094 0.042 0.000 1.041 176 V CA 0.141 62.471 62.300 0.049 0.000 1.016 176 V CB 0.752 32.581 31.823 0.010 0.000 0.984 176 V HN 0.959 nan 8.190 nan 0.000 0.478 177 T N 1.681 116.282 114.554 0.079 0.000 2.926 177 T HA 0.643 4.994 4.350 0.000 0.000 0.289 177 T C 0.123 174.898 174.700 0.124 0.000 1.054 177 T CA -0.904 61.246 62.100 0.083 0.000 1.015 177 T CB 1.279 70.201 68.868 0.090 0.000 1.167 177 T HN 0.508 nan 8.240 nan 0.000 0.526 178 M N 0.308 119.978 119.600 0.117 0.000 2.175 178 M HA -0.197 4.283 4.480 0.000 0.000 0.192 178 M C -0.999 175.381 176.300 0.134 0.000 0.473 178 M CA 0.235 55.603 55.300 0.113 0.000 0.414 178 M CB -1.541 31.113 32.600 0.090 0.000 1.069 178 M HN 0.734 nan 8.290 nan 0.000 0.933 179 Y N 0.701 121.015 120.300 0.024 0.000 2.350 179 Y HA 0.375 4.926 4.550 0.001 0.000 0.340 179 Y C -0.034 175.881 175.900 0.024 0.000 1.006 179 Y CA -0.578 57.536 58.100 0.024 0.000 1.166 179 Y CB 0.714 39.186 38.460 0.020 0.000 1.168 179 Y HN 0.164 nan 8.280 nan 0.000 0.502 180 D N 4.682 124.815 120.400 -0.445 0.000 2.472 180 D HA 0.201 4.842 4.640 0.000 0.000 0.234 180 D C 1.052 176.984 176.300 -0.613 0.000 1.088 180 D CA -0.053 53.740 54.000 -0.346 0.000 0.882 180 D CB 1.049 41.747 40.800 -0.169 0.000 1.037 180 D HN 0.947 nan 8.370 nan 0.000 0.520 181 G N 3.022 111.445 108.800 -0.629 0.000 2.527 181 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 181 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 181 G C 1.410 176.209 174.900 -0.168 0.000 1.117 181 G CA 0.314 45.172 45.100 -0.402 0.000 0.759 181 G HN 0.456 nan 8.290 nan 0.000 0.556 182 R N 0.078 120.495 120.500 -0.137 0.000 2.276 182 R HA 0.047 4.387 4.340 0.000 0.000 0.203 182 R C 0.998 177.250 176.300 -0.080 0.000 1.017 182 R CA 0.926 56.983 56.100 -0.073 0.000 1.010 182 R CB -0.083 30.188 30.300 -0.049 0.000 0.900 182 R HN 0.411 nan 8.270 nan 0.000 0.469 183 T N -1.975 112.503 114.554 -0.127 0.000 2.837 183 T HA 0.183 4.533 4.350 0.000 0.000 0.285 183 T C 0.923 175.573 174.700 -0.082 0.000 0.984 183 T CA -0.810 61.232 62.100 -0.096 0.000 1.049 183 T CB 1.821 70.626 68.868 -0.104 0.000 0.947 183 T HN -0.074 nan 8.240 nan 0.000 0.472 184 L N 3.009 124.206 121.223 -0.044 0.000 2.093 184 L HA 0.100 4.441 4.340 0.000 0.000 0.208 184 L C 2.078 178.940 176.870 -0.013 0.000 1.085 184 L CA 1.479 56.307 54.840 -0.020 0.000 0.755 184 L CB -1.163 40.889 42.059 -0.012 0.000 0.904 184 L HN 0.805 nan 8.230 nan 0.000 0.435 185 L N 0.052 121.261 121.223 -0.024 0.000 1.989 185 L HA -0.156 4.185 4.340 0.000 0.000 0.211 185 L C 2.525 179.398 176.870 0.006 0.000 1.071 185 L CA 2.264 57.100 54.840 -0.008 0.000 0.749 185 L CB -1.205 40.844 42.059 -0.016 0.000 0.890 185 L HN 0.273 nan 8.230 nan 0.000 0.431 186 A N -1.207 121.583 122.820 -0.050 0.000 1.908 186 A HA -0.275 4.046 4.320 0.000 0.000 0.218 186 A C 2.187 179.837 177.584 0.109 0.000 1.181 186 A CA 1.932 53.934 52.037 -0.057 0.000 0.627 186 A CB -0.632 18.119 19.000 -0.416 0.000 0.818 186 A HN 0.693 nan 8.150 nan 0.000 0.445 187 Q N -0.777 119.063 119.800 0.066 0.000 2.050 187 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 187 Q C 2.340 178.425 176.000 0.141 0.000 0.980 187 Q CA 1.790 57.696 55.803 0.172 0.000 0.840 187 Q CB -0.215 28.581 28.738 0.098 0.000 0.898 187 Q HN 0.781 nan 8.270 nan 0.000 0.424 188 Q N -0.233 119.620 119.800 0.089 0.000 2.119 188 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 188 Q C 2.218 178.271 176.000 0.090 0.000 0.972 188 Q CA 1.267 57.116 55.803 0.076 0.000 0.847 188 Q CB 0.059 28.828 28.738 0.051 0.000 0.903 188 Q HN 0.202 nan 8.270 nan 0.000 0.433 189 V N 1.116 121.091 119.914 0.102 0.000 2.358 189 V HA -0.261 3.859 4.120 0.000 0.000 0.246 189 V C 2.165 178.330 176.094 0.118 0.000 1.047 189 V CA 2.017 64.380 62.300 0.105 0.000 1.035 189 V CB -0.491 31.398 31.823 0.110 0.000 0.658 189 V HN 0.408 nan 8.190 nan 0.000 0.452 190 E N 0.163 120.457 120.200 0.157 0.000 2.072 190 E HA -0.207 4.144 4.350 0.000 0.000 0.191 190 E C 2.260 178.917 176.600 0.095 0.000 0.985 190 E CA 1.269 57.743 56.400 0.124 0.000 0.801 190 E CB -0.185 29.588 29.700 0.123 0.000 0.750 190 E HN 0.555 nan 8.360 nan 0.000 0.452 191 A N 1.075 123.956 122.820 0.102 0.000 1.908 191 A HA -0.280 4.041 4.320 0.000 0.000 0.218 191 A C 2.133 179.768 177.584 0.086 0.000 1.181 191 A CA 1.870 53.957 52.037 0.083 0.000 0.627 191 A CB -0.698 18.349 19.000 0.079 0.000 0.818 191 A HN 0.420 nan 8.150 nan 0.000 0.445 192 Q N -0.474 119.381 119.800 0.092 0.000 2.119 192 Q HA -0.087 4.254 4.340 0.000 0.000 0.201 192 Q C 1.950 178.014 176.000 0.107 0.000 0.972 192 Q CA 1.339 57.206 55.803 0.107 0.000 0.847 192 Q CB -0.242 28.510 28.738 0.023 0.000 0.903 192 Q HN 0.679 nan 8.270 nan 0.000 0.433 193 L N -0.048 121.239 121.223 0.106 0.000 2.046 193 L HA -0.173 4.168 4.340 0.000 0.000 0.208 193 L C 2.627 179.598 176.870 0.167 0.000 1.077 193 L CA 1.341 56.300 54.840 0.198 0.000 0.747 193 L CB -0.301 41.867 42.059 0.183 0.000 0.896 193 L HN 0.195 nan 8.230 nan 0.000 0.432 194 R N -0.369 120.179 120.500 0.080 0.000 2.115 194 R HA -0.043 4.297 4.340 0.000 0.000 0.226 194 R C 2.387 178.681 176.300 -0.009 0.000 1.100 194 R CA 1.033 57.144 56.100 0.018 0.000 0.980 194 R CB -0.329 29.968 30.300 -0.006 0.000 0.875 194 R HN 0.325 nan 8.270 nan 0.000 0.445 195 A N 0.541 123.367 122.820 0.010 0.000 1.898 195 A HA -0.157 4.164 4.320 0.000 0.000 0.216 195 A C 1.471 178.935 177.584 -0.201 0.000 1.181 195 A CA 1.373 53.376 52.037 -0.058 0.000 0.620 195 A CB -0.416 18.577 19.000 -0.011 0.000 0.819 195 A HN 0.285 nan 8.150 nan 0.000 0.442 196 H N -2.578 116.280 119.070 -0.353 0.000 2.465 196 H HA 0.189 4.745 4.556 0.000 0.000 0.289 196 H C 0.671 175.487 175.328 -0.853 0.000 1.022 196 H CA 1.334 56.969 56.048 -0.688 0.000 1.340 196 H CB 0.044 29.167 29.762 -1.065 0.000 1.437 196 H HN 0.547 nan 8.280 nan 0.000 0.539 197 F N -1.089 118.891 119.950 0.051 0.000 2.706 197 F HA 0.335 4.862 4.527 0.000 0.000 0.313 197 F C 1.884 177.632 175.800 -0.086 0.000 1.096 197 F CA 0.273 58.258 58.000 -0.026 0.000 1.219 197 F CB 0.070 39.046 39.000 -0.040 0.000 1.051 197 F HN 0.236 nan 8.300 nan 0.000 0.568 198 G N 2.232 111.034 108.800 0.004 0.000 2.698 198 G HA2 -0.459 3.501 3.960 0.000 0.000 0.337 198 G HA3 -0.459 3.501 3.960 0.000 0.000 0.337 198 G C 1.434 176.240 174.900 -0.157 0.000 1.286 198 G CA 1.132 46.190 45.100 -0.071 0.000 1.000 198 G HN 0.520 nan 8.290 nan 0.000 0.547 199 E N 0.800 120.902 120.200 -0.164 0.000 2.401 199 E HA -0.062 4.288 4.350 0.000 0.000 0.199 199 E C 2.117 178.543 176.600 -0.290 0.000 1.023 199 E CA 1.415 57.665 56.400 -0.251 0.000 0.859 199 E CB -0.201 29.411 29.700 -0.147 0.000 0.780 199 E HN 0.649 nan 8.360 nan 0.000 0.523 200 K N 0.837 121.114 120.400 -0.205 0.000 2.211 200 K HA 0.014 4.334 4.320 0.000 0.000 0.203 200 K C 0.306 176.679 176.600 -0.378 0.000 1.050 200 K CA 0.583 56.717 56.287 -0.254 0.000 0.945 200 K CB 0.225 32.643 32.500 -0.136 0.000 0.732 200 K HN 0.004 nan 8.250 nan 0.000 0.451 201 V N 2.882 122.612 119.914 -0.307 0.000 2.455 201 V HA 0.072 4.193 4.120 0.000 0.000 0.273 201 V C 0.196 176.054 176.094 -0.394 0.000 1.045 201 V CA -0.486 61.643 62.300 -0.285 0.000 0.976 201 V CB -0.028 31.706 31.823 -0.147 0.000 0.993 201 V HN -0.017 nan 8.190 nan 0.000 0.475 202 F N 3.385 123.212 119.950 -0.205 0.000 2.595 202 F HA 0.081 4.608 4.527 0.000 0.000 0.359 202 F C 1.059 176.751 175.800 -0.182 0.000 1.147 202 F CA 0.284 58.172 58.000 -0.188 0.000 1.341 202 F CB 0.254 39.209 39.000 -0.075 0.000 1.104 202 F HN 0.571 nan 8.300 nan 0.000 0.603 203 W N 0.296 121.702 121.300 0.176 0.000 2.388 203 W HA -0.071 4.589 4.660 0.000 0.000 0.294 203 W C 1.055 177.582 176.519 0.014 0.000 1.212 203 W CA 0.550 57.932 57.345 0.060 0.000 1.271 203 W CB -0.548 28.936 29.460 0.040 0.000 1.126 203 W HN 0.223 nan 8.180 nan 0.000 0.535 204 T N 1.791 116.492 114.554 0.244 0.000 2.834 204 T HA 0.267 4.617 4.350 0.000 0.000 0.298 204 T C -0.101 174.583 174.700 -0.027 0.000 0.966 204 T CA -0.112 62.020 62.100 0.053 0.000 1.141 204 T CB 1.095 69.938 68.868 -0.042 0.000 0.905 204 T HN -0.397 nan 8.240 nan 0.000 0.535 205 V N 5.193 125.053 119.914 -0.091 0.000 2.513 205 V HA 0.371 4.492 4.120 0.000 0.000 0.299 205 V C 0.047 176.046 176.094 -0.159 0.000 1.035 205 V CA -1.071 61.137 62.300 -0.153 0.000 0.889 205 V CB 1.683 33.317 31.823 -0.315 0.000 0.988 205 V HN 0.709 nan 8.190 nan 0.000 0.440 206 I N 7.266 127.742 120.570 -0.156 0.000 2.337 206 I HA 0.315 4.485 4.170 0.000 0.000 0.291 206 I C -2.004 174.112 176.117 -0.001 0.000 1.046 206 I CA -2.502 58.687 61.300 -0.185 0.000 1.324 206 I CB 0.985 38.815 38.000 -0.283 0.000 1.409 206 I HN 0.402 nan 8.210 nan 0.000 0.494 207 P HA 0.201 nan 4.420 nan 0.000 0.277 207 P C -0.353 177.013 177.300 0.109 0.000 1.240 207 P CA -0.755 62.430 63.100 0.142 0.000 0.798 207 P CB 1.124 32.898 31.700 0.123 0.000 0.979 208 R N 2.843 123.407 120.500 0.107 0.000 2.401 208 R HA 0.193 4.534 4.340 0.000 0.000 0.299 208 R C -0.294 176.052 176.300 0.077 0.000 1.064 208 R CA 0.009 56.157 56.100 0.081 0.000 1.000 208 R CB -0.114 30.218 30.300 0.052 0.000 0.973 208 R HN 0.521 nan 8.270 nan 0.000 0.438 209 N N 4.135 122.888 118.700 0.087 0.000 2.503 209 N HA -0.031 4.709 4.740 0.000 0.000 0.287 209 N C 0.206 175.775 175.510 0.099 0.000 1.096 209 N CA -0.336 52.766 53.050 0.087 0.000 0.936 209 N CB 2.060 40.602 38.487 0.092 0.000 1.570 209 N HN 0.429 nan 8.380 nan 0.000 0.504 210 V N 4.429 124.397 119.914 0.089 0.000 2.546 210 V HA -0.184 3.936 4.120 0.000 0.000 0.254 210 V C 2.184 178.360 176.094 0.136 0.000 1.076 210 V CA 1.687 64.046 62.300 0.098 0.000 1.087 210 V CB -0.341 31.533 31.823 0.086 0.000 0.674 210 V HN 0.569 nan 8.190 nan 0.000 0.470 211 R N -0.342 120.250 120.500 0.154 0.000 2.120 211 R HA -0.075 4.266 4.340 0.000 0.000 0.234 211 R C 2.111 178.562 176.300 0.251 0.000 1.123 211 R CA 1.442 57.682 56.100 0.233 0.000 0.975 211 R CB -0.940 29.460 30.300 0.167 0.000 0.866 211 R HN 0.487 nan 8.270 nan 0.000 0.446 212 L N -0.001 121.333 121.223 0.185 0.000 2.141 212 L HA -0.091 4.249 4.340 0.000 0.000 0.209 212 L C 2.436 179.379 176.870 0.121 0.000 1.094 212 L CA 1.266 56.209 54.840 0.172 0.000 0.763 212 L CB -0.451 41.722 42.059 0.190 0.000 0.908 212 L HN 0.132 nan 8.230 nan 0.000 0.437 213 A N -0.487 122.396 122.820 0.105 0.000 2.021 213 A HA -0.108 4.213 4.320 0.000 0.000 0.216 213 A C 2.121 179.726 177.584 0.036 0.000 1.163 213 A CA 0.823 52.898 52.037 0.063 0.000 0.676 213 A CB -0.169 18.865 19.000 0.058 0.000 0.818 213 A HN 0.398 nan 8.150 nan 0.000 0.453 214 E N 0.132 120.375 120.200 0.072 0.000 2.072 214 E HA -0.041 4.309 4.350 0.000 0.000 0.190 214 E C 2.339 178.877 176.600 -0.103 0.000 0.982 214 E CA 0.735 57.157 56.400 0.037 0.000 0.803 214 E CB -0.335 29.505 29.700 0.234 0.000 0.755 214 E HN 0.564 nan 8.360 nan 0.000 0.453 215 A N 2.167 124.900 122.820 -0.146 0.000 1.909 215 A HA -0.214 4.106 4.320 0.000 0.000 0.221 215 A C -0.242 177.307 177.584 -0.058 0.000 1.223 215 A CA 2.024 53.943 52.037 -0.197 0.000 0.658 215 A CB -1.783 17.242 19.000 0.041 0.000 0.831 215 A HN 0.167 nan 8.150 nan 0.000 0.462 216 P HA -0.152 nan 4.420 nan 0.000 0.218 216 P C 1.803 179.044 177.300 -0.098 0.000 1.148 216 P CA 1.890 64.962 63.100 -0.046 0.000 0.822 216 P CB -0.252 31.424 31.700 -0.039 0.000 0.784 217 S N -1.955 113.630 115.700 -0.192 0.000 2.474 217 S HA -0.095 4.376 4.470 0.000 0.000 0.235 217 S C 1.302 175.627 174.600 -0.458 0.000 0.997 217 S CA 0.947 58.936 58.200 -0.352 0.000 0.949 217 S CB -1.404 61.496 63.200 -0.500 0.000 0.766 217 S HN 0.048 nan 8.310 nan 0.000 0.517 218 F N 1.587 121.458 119.950 -0.132 0.000 2.695 218 F HA 0.462 4.990 4.527 0.000 0.000 0.303 218 F C 1.798 177.555 175.800 -0.071 0.000 1.091 218 F CA -0.254 57.688 58.000 -0.097 0.000 1.300 218 F CB -0.011 38.917 39.000 -0.119 0.000 1.071 218 F HN 0.330 nan 8.300 nan 0.000 0.578 219 G N 1.302 110.132 108.800 0.051 0.000 2.198 219 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 219 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 219 G C 0.154 175.076 174.900 0.037 0.000 1.025 219 G CA 0.021 45.134 45.100 0.023 0.000 0.769 219 G HN 0.358 nan 8.290 nan 0.000 0.507 220 K N 0.098 120.535 120.400 0.061 0.000 2.328 220 K HA 0.634 4.955 4.320 0.000 0.000 0.246 220 K C 0.754 177.388 176.600 0.056 0.000 0.955 220 K CA -0.251 56.071 56.287 0.057 0.000 0.817 220 K CB 1.663 34.214 32.500 0.085 0.000 1.208 220 K HN 0.279 nan 8.250 nan 0.000 0.432 221 T N -1.500 113.085 114.554 0.051 0.000 2.788 221 T HA 0.124 4.474 4.350 0.000 0.000 0.287 221 T C 1.277 176.017 174.700 0.066 0.000 1.007 221 T CA -0.553 61.572 62.100 0.043 0.000 1.005 221 T CB 0.541 69.426 68.868 0.028 0.000 1.012 221 T HN 0.496 nan 8.240 nan 0.000 0.530 222 I N 1.203 121.814 120.570 0.069 0.000 2.493 222 I HA 0.061 4.231 4.170 0.000 0.000 0.254 222 I C 2.519 178.702 176.117 0.110 0.000 1.160 222 I CA 1.405 62.791 61.300 0.143 0.000 1.445 222 I CB -1.105 37.014 38.000 0.199 0.000 1.086 222 I HN 0.862 nan 8.210 nan 0.000 0.433 223 A N -0.680 122.140 122.820 0.000 0.000 2.019 223 A HA -0.218 4.102 4.320 0.000 0.000 0.219 223 A C 2.202 179.775 177.584 -0.019 0.000 1.164 223 A CA 1.709 53.707 52.037 -0.064 0.000 0.644 223 A CB -0.461 18.290 19.000 -0.414 0.000 0.805 223 A HN 0.621 nan 8.150 nan 0.000 0.449 224 Q N -2.394 117.408 119.800 0.004 0.000 2.259 224 Q HA -0.036 4.304 4.340 0.000 0.000 0.201 224 Q C 2.040 178.065 176.000 0.041 0.000 0.938 224 Q CA 1.096 56.907 55.803 0.015 0.000 0.872 224 Q CB -0.127 28.622 28.738 0.018 0.000 0.971 224 Q HN 0.868 nan 8.270 nan 0.000 0.494 225 H N 0.150 119.202 119.070 -0.031 0.000 2.343 225 H HA 0.186 4.742 4.556 0.000 0.000 0.303 225 H C -0.209 175.089 175.328 -0.050 0.000 1.068 225 H CA 1.413 57.428 56.048 -0.056 0.000 1.359 225 H CB 0.378 30.141 29.762 0.000 0.000 1.402 225 H HN 0.135 nan 8.280 nan 0.000 0.515 226 A N 0.530 123.280 122.820 -0.118 0.000 3.300 226 A HA 0.283 4.604 4.320 0.000 0.000 0.300 226 A C -2.024 175.524 177.584 -0.060 0.000 1.099 226 A CA -0.779 51.159 52.037 -0.166 0.000 0.846 226 A CB 0.430 19.321 19.000 -0.182 0.000 1.255 226 A HN 0.282 nan 8.150 nan 0.000 0.519 227 P HA -0.169 nan 4.420 nan 0.000 0.220 227 P C 1.060 178.288 177.300 -0.120 0.000 1.144 227 P CA 2.107 65.197 63.100 -0.018 0.000 0.800 227 P CB -0.068 31.635 31.700 0.005 0.000 0.772 228 T N -4.342 110.134 114.554 -0.129 0.000 3.129 228 T HA 0.183 4.533 4.350 0.000 0.000 0.267 228 T C 0.762 175.366 174.700 -0.161 0.000 1.018 228 T CA -0.338 61.667 62.100 -0.159 0.000 0.903 228 T CB -0.555 68.323 68.868 0.016 0.000 1.067 228 T HN 0.138 nan 8.240 nan 0.000 0.549 229 S N 1.340 116.943 115.700 -0.162 0.000 2.632 229 S HA 0.400 4.870 4.470 0.000 0.000 0.267 229 S C -1.799 172.786 174.600 -0.024 0.000 1.276 229 S CA -1.130 57.043 58.200 -0.046 0.000 0.998 229 S CB 1.196 64.391 63.200 -0.007 0.000 0.953 229 S HN -0.059 nan 8.310 nan 0.000 0.547 230 P HA -0.000 nan 4.420 nan 0.000 0.216 230 P C 1.656 179.001 177.300 0.075 0.000 1.150 230 P CA 1.619 64.794 63.100 0.125 0.000 0.837 230 P CB -0.422 31.336 31.700 0.097 0.000 0.786 231 G N -0.287 108.556 108.800 0.072 0.000 2.408 231 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 231 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 231 G C 1.606 176.591 174.900 0.141 0.000 1.150 231 G CA 0.810 45.973 45.100 0.104 0.000 0.776 231 G HN 0.309 nan 8.290 nan 0.000 0.542 232 A N 0.472 123.335 122.820 0.072 0.000 1.873 232 A HA -0.051 4.269 4.320 0.000 0.000 0.215 232 A C 2.187 179.685 177.584 -0.143 0.000 1.186 232 A CA 1.632 53.708 52.037 0.064 0.000 0.616 232 A CB -0.719 18.271 19.000 -0.017 0.000 0.823 232 A HN 0.398 nan 8.150 nan 0.000 0.442 233 H N -0.167 118.877 119.070 -0.043 0.000 2.353 233 H HA -0.051 4.505 4.556 0.000 0.000 0.300 233 H C 2.544 177.768 175.328 -0.173 0.000 1.090 233 H CA 1.433 57.412 56.048 -0.115 0.000 1.327 233 H CB -0.635 29.091 29.762 -0.061 0.000 1.383 233 H HN 0.522 nan 8.280 nan 0.000 0.508 234 A N 0.603 123.398 122.820 -0.041 0.000 1.877 234 A HA -0.189 4.131 4.320 0.000 0.000 0.216 234 A C 2.082 179.501 177.584 -0.274 0.000 1.186 234 A CA 1.291 53.225 52.037 -0.171 0.000 0.620 234 A CB -0.914 17.945 19.000 -0.236 0.000 0.822 234 A HN 0.312 nan 8.150 nan 0.000 0.443 235 Y N -0.446 119.760 120.300 -0.158 0.000 2.373 235 Y HA -0.076 4.474 4.550 0.000 0.000 0.293 235 Y C 2.552 178.196 175.900 -0.427 0.000 1.129 235 Y CA 1.326 59.319 58.100 -0.178 0.000 1.226 235 Y CB -0.183 38.295 38.460 0.030 0.000 1.000 235 Y HN 0.245 nan 8.280 nan 0.000 0.549 236 R N 0.698 120.780 120.500 -0.696 0.000 2.075 236 R HA -0.106 4.234 4.340 0.000 0.000 0.232 236 R C 2.064 178.200 176.300 -0.275 0.000 1.126 236 R CA 1.093 56.696 56.100 -0.828 0.000 0.963 236 R CB -0.058 29.762 30.300 -0.799 0.000 0.858 236 R HN 0.188 nan 8.270 nan 0.000 0.435 237 R N 0.759 121.143 120.500 -0.194 0.000 2.081 237 R HA -0.135 4.206 4.340 0.000 0.000 0.235 237 R C 2.279 178.523 176.300 -0.094 0.000 1.131 237 R CA 0.844 56.883 56.100 -0.103 0.000 0.960 237 R CB -0.912 29.339 30.300 -0.082 0.000 0.856 237 R HN 0.217 nan 8.270 nan 0.000 0.436 238 L N 0.968 122.108 121.223 -0.138 0.000 2.083 238 L HA -0.062 4.278 4.340 0.000 0.000 0.209 238 L C 2.244 179.036 176.870 -0.131 0.000 1.083 238 L CA 1.919 56.648 54.840 -0.186 0.000 0.752 238 L CB -0.692 41.231 42.059 -0.225 0.000 0.899 238 L HN 0.132 nan 8.230 nan 0.000 0.433 239 A N -0.769 122.023 122.820 -0.047 0.000 1.940 239 A HA -0.248 4.072 4.320 0.000 0.000 0.219 239 A C 2.160 179.748 177.584 0.007 0.000 1.176 239 A CA 1.926 53.966 52.037 0.006 0.000 0.631 239 A CB -0.617 18.434 19.000 0.086 0.000 0.814 239 A HN 0.627 nan 8.150 nan 0.000 0.446 240 E N -0.605 119.595 120.200 0.001 0.000 2.077 240 E HA -0.194 4.157 4.350 0.000 0.000 0.193 240 E C 2.068 178.697 176.600 0.048 0.000 0.989 240 E CA 1.244 57.658 56.400 0.024 0.000 0.800 240 E CB -0.160 29.549 29.700 0.015 0.000 0.746 240 E HN 0.726 nan 8.360 nan 0.000 0.452 241 E N 0.286 120.513 120.200 0.046 0.000 2.077 241 E HA -0.162 4.188 4.350 0.000 0.000 0.193 241 E C 2.176 178.879 176.600 0.171 0.000 0.989 241 E CA 0.883 57.364 56.400 0.133 0.000 0.800 241 E CB 0.164 29.965 29.700 0.168 0.000 0.746 241 E HN 0.059 nan 8.360 nan 0.000 0.452 242 V N 1.120 121.073 119.914 0.064 0.000 2.343 242 V HA -0.286 3.834 4.120 0.000 0.000 0.247 242 V C 2.342 178.499 176.094 0.105 0.000 1.051 242 V CA 1.327 63.691 62.300 0.107 0.000 1.036 242 V CB -0.321 31.503 31.823 0.002 0.000 0.654 242 V HN 0.360 nan 8.190 nan 0.000 0.451 243 M N -0.238 119.404 119.600 0.070 0.000 2.159 243 M HA -0.108 4.372 4.480 0.000 0.000 0.263 243 M C 2.366 178.709 176.300 0.071 0.000 1.063 243 M CA 2.097 57.434 55.300 0.062 0.000 1.110 243 M CB -1.511 31.119 32.600 0.050 0.000 1.374 243 M HN 0.410 nan 8.290 nan 0.000 0.411 244 A N 0.075 122.947 122.820 0.087 0.000 1.902 244 A HA -0.155 4.166 4.320 0.000 0.000 0.217 244 A C 2.335 179.972 177.584 0.088 0.000 1.181 244 A CA 1.392 53.481 52.037 0.087 0.000 0.623 244 A CB -0.522 18.540 19.000 0.104 0.000 0.818 244 A HN 0.468 nan 8.150 nan 0.000 0.443 245 R N -0.776 119.794 120.500 0.116 0.000 2.148 245 R HA -0.012 4.329 4.340 0.000 0.000 0.223 245 R C 1.964 178.305 176.300 0.068 0.000 1.088 245 R CA 1.155 57.310 56.100 0.092 0.000 0.985 245 R CB -0.408 29.965 30.300 0.122 0.000 0.880 245 R HN 0.402 nan 8.270 nan 0.000 0.451 246 V N 1.430 121.389 119.914 0.074 0.000 2.307 246 V HA -0.233 3.887 4.120 0.000 0.000 0.245 246 V C 2.192 178.311 176.094 0.042 0.000 1.045 246 V CA 1.709 64.041 62.300 0.054 0.000 1.024 246 V CB -0.369 31.486 31.823 0.053 0.000 0.651 246 V HN 0.356 nan 8.190 nan 0.000 0.449 247 Q N 0.036 119.862 119.800 0.044 0.000 2.224 247 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 247 Q C 1.120 177.139 176.000 0.032 0.000 0.970 247 Q CA 0.688 56.512 55.803 0.036 0.000 0.865 247 Q CB -0.035 28.725 28.738 0.037 0.000 0.922 247 Q HN 0.740 nan 8.270 nan 0.000 0.445 248 E N 0.520 120.742 120.200 0.036 0.000 2.374 248 E HA 0.427 4.777 4.350 0.000 0.000 0.260 248 E C -0.782 175.831 176.600 0.022 0.000 1.101 248 E CA 0.185 56.603 56.400 0.030 0.000 0.907 248 E CB 0.872 30.593 29.700 0.035 0.000 1.014 248 E HN 0.165 nan 8.360 nan 0.000 0.427 249 A N 0.000 122.830 122.820 0.016 0.000 2.254 249 A HA 0.000 4.320 4.320 0.000 0.000 0.244 249 A CA 0.000 nan 52.037 nan 0.000 0.836 249 A CB 0.000 19.000 19.000 0.000 0.000 0.831 249 A HN 0.000 nan 8.150 nan 0.000 0.486