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 3fnq_1_C DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTSV VGHSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVES DATA SEQUENCE DLKPNHEEVL ATGAQRAELM QSWFEKIIEK LP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.561 174.600 -0.065 0.000 1.055 4 S CA 0.000 58.172 58.200 -0.048 0.000 1.107 4 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 5 V N 4.408 124.265 119.914 -0.096 0.000 2.383 5 V HA 0.649 4.767 4.120 -0.003 0.000 0.275 5 V C -0.054 175.969 176.094 -0.118 0.000 1.036 5 V CA 0.149 62.390 62.300 -0.098 0.000 0.889 5 V CB 0.366 32.125 31.823 -0.106 0.000 0.985 5 V HN 0.734 nan 8.190 nan 0.000 0.459 6 T N 6.621 121.123 114.554 -0.086 0.000 2.902 6 T HA 0.260 4.608 4.350 -0.003 0.000 0.301 6 T C 0.858 175.498 174.700 -0.101 0.000 1.012 6 T CA 0.522 62.572 62.100 -0.084 0.000 1.151 6 T CB 1.045 69.884 68.868 -0.049 0.000 0.946 6 T HN 1.248 nan 8.240 nan 0.000 0.542 7 A N 4.093 126.830 122.820 -0.138 0.000 2.958 7 A HA 0.220 4.538 4.320 -0.003 0.000 0.247 7 A C 0.860 178.406 177.584 -0.064 0.000 1.679 7 A CA -0.867 51.061 52.037 -0.182 0.000 1.345 7 A CB -1.034 17.788 19.000 -0.297 0.000 1.013 7 A HN 0.851 nan 8.150 nan 0.000 0.641 8 N N -0.734 117.990 118.700 0.040 0.000 2.447 8 N HA 0.272 5.010 4.740 -0.003 0.000 0.271 8 N C 0.661 176.349 175.510 0.298 0.000 1.226 8 N CA -0.851 52.307 53.050 0.179 0.000 0.980 8 N CB 0.230 38.764 38.487 0.078 0.000 1.206 8 N HN 0.029 nan 8.380 nan 0.000 0.558 9 I N -0.272 120.444 120.570 0.243 0.000 2.286 9 I HA -0.169 4.000 4.170 -0.003 0.000 0.248 9 I C 1.492 177.650 176.117 0.069 0.000 1.115 9 I CA 1.595 62.958 61.300 0.105 0.000 1.392 9 I CB -0.559 37.342 38.000 -0.165 0.000 1.065 9 I HN 0.612 nan 8.210 nan 0.000 0.418 10 E N 0.634 120.859 120.200 0.041 0.000 2.031 10 E HA -0.178 4.171 4.350 -0.003 0.000 0.193 10 E C 2.026 178.633 176.600 0.012 0.000 0.994 10 E CA 1.529 57.940 56.400 0.019 0.000 0.800 10 E CB -0.387 29.322 29.700 0.015 0.000 0.752 10 E HN 0.471 nan 8.360 nan 0.000 0.447 11 N N -0.030 118.680 118.700 0.015 0.000 2.142 11 N HA -0.103 4.636 4.740 -0.003 0.000 0.186 11 N C 1.827 177.324 175.510 -0.020 0.000 1.023 11 N CA 0.891 53.934 53.050 -0.012 0.000 0.852 11 N CB -0.344 38.122 38.487 -0.034 0.000 0.998 11 N HN 0.019 nan 8.380 nan 0.000 0.424 12 V N 1.549 121.474 119.914 0.018 0.000 2.358 12 V HA -0.173 3.946 4.120 -0.003 0.000 0.246 12 V C 2.240 178.317 176.094 -0.027 0.000 1.047 12 V CA 1.396 63.709 62.300 0.021 0.000 1.035 12 V CB -0.355 31.564 31.823 0.159 0.000 0.658 12 V HN 0.277 nan 8.190 nan 0.000 0.452 13 K N 0.072 120.428 120.400 -0.073 0.000 2.032 13 K HA -0.221 4.097 4.320 -0.003 0.000 0.209 13 K C 2.262 178.574 176.600 -0.481 0.000 1.048 13 K CA 1.662 57.738 56.287 -0.351 0.000 0.927 13 K CB -0.205 32.145 32.500 -0.250 0.000 0.712 13 K HN 0.417 nan 8.250 nan 0.000 0.441 14 K N 0.320 120.625 120.400 -0.159 0.000 2.032 14 K HA -0.135 4.184 4.320 -0.003 0.000 0.209 14 K C 2.041 178.654 176.600 0.022 0.000 1.048 14 K CA 1.420 57.694 56.287 -0.022 0.000 0.927 14 K CB -0.152 32.362 32.500 0.022 0.000 0.712 14 K HN -0.060 nan 8.250 nan 0.000 0.441 15 V N 1.227 121.145 119.914 0.008 0.000 2.358 15 V HA -0.244 3.875 4.120 -0.003 0.000 0.246 15 V C 2.324 178.484 176.094 0.110 0.000 1.047 15 V CA 2.006 64.355 62.300 0.082 0.000 1.035 15 V CB -0.714 31.165 31.823 0.094 0.000 0.658 15 V HN 0.380 nan 8.190 nan 0.000 0.452 16 A N -0.679 122.154 122.820 0.021 0.000 1.908 16 A HA -0.275 4.043 4.320 -0.003 0.000 0.218 16 A C 1.994 179.643 177.584 0.108 0.000 1.181 16 A CA 2.205 54.269 52.037 0.045 0.000 0.627 16 A CB -0.889 18.097 19.000 -0.024 0.000 0.818 16 A HN 0.749 nan 8.150 nan 0.000 0.445 17 H N -2.857 116.264 119.070 0.085 0.000 2.389 17 H HA -0.132 4.423 4.556 -0.002 0.000 0.299 17 H C 2.166 177.521 175.328 0.044 0.000 1.081 17 H CA 1.286 57.364 56.048 0.049 0.000 1.345 17 H CB -0.126 29.663 29.762 0.044 0.000 1.393 17 H HN 0.773 nan 8.280 nan 0.000 0.520 18 H N 0.652 119.796 119.070 0.123 0.000 2.353 18 H HA -0.102 4.452 4.556 -0.002 0.000 0.300 18 H C 2.103 177.444 175.328 0.022 0.000 1.090 18 H CA 1.662 57.748 56.048 0.063 0.000 1.327 18 H CB -0.043 29.753 29.762 0.057 0.000 1.383 18 H HN 0.249 nan 8.280 nan 0.000 0.508 19 I N 0.159 120.822 120.570 0.155 0.000 2.252 19 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 19 I C 2.187 178.233 176.117 -0.117 0.000 1.102 19 I CA 1.349 62.666 61.300 0.028 0.000 1.385 19 I CB -0.293 37.748 38.000 0.068 0.000 1.064 19 I HN 0.413 nan 8.210 nan 0.000 0.414 20 Q N 0.349 120.116 119.800 -0.055 0.000 2.291 20 Q HA -0.225 4.113 4.340 -0.003 0.000 0.205 20 Q C 2.007 177.938 176.000 -0.114 0.000 0.970 20 Q CA 1.068 56.816 55.803 -0.091 0.000 0.876 20 Q CB -0.025 28.715 28.738 0.002 0.000 0.935 20 Q HN 0.228 nan 8.270 nan 0.000 0.455 21 K N 0.004 120.332 120.400 -0.120 0.000 2.217 21 K HA -0.078 4.241 4.320 -0.003 0.000 0.202 21 K C 1.137 177.643 176.600 -0.157 0.000 1.051 21 K CA 0.685 56.884 56.287 -0.148 0.000 0.952 21 K CB 0.262 32.635 32.500 -0.212 0.000 0.736 21 K HN 0.053 nan 8.250 nan 0.000 0.453 22 L N -0.681 120.439 121.223 -0.171 0.000 2.477 22 L HA 0.191 4.530 4.340 -0.003 0.000 0.220 22 L C 0.589 177.356 176.870 -0.171 0.000 1.106 22 L CA 0.629 55.381 54.840 -0.147 0.000 0.851 22 L CB 0.426 42.423 42.059 -0.103 0.000 0.994 22 L HN 0.001 nan 8.230 nan 0.000 0.462 23 T N -2.535 111.871 114.554 -0.247 0.000 2.894 23 T HA 0.327 4.676 4.350 -0.003 0.000 0.309 23 T C 0.626 175.193 174.700 -0.221 0.000 1.208 23 T CA 0.117 62.051 62.100 -0.277 0.000 1.016 23 T CB 1.437 69.974 68.868 -0.550 0.000 1.192 23 T HN 0.027 nan 8.240 nan 0.000 0.491 24 S N 2.771 118.387 115.700 -0.140 0.000 2.540 24 S HA 0.304 4.773 4.470 -0.003 0.000 0.218 24 S C 0.723 175.286 174.600 -0.061 0.000 0.977 24 S CA -0.371 57.777 58.200 -0.087 0.000 0.918 24 S CB -0.054 63.115 63.200 -0.051 0.000 0.806 24 S HN 0.642 nan 8.310 nan 0.000 0.496 25 I N 3.553 124.081 120.570 -0.070 0.000 2.505 25 I HA 0.171 4.339 4.170 -0.003 0.000 0.287 25 I C -0.258 175.891 176.117 0.053 0.000 1.104 25 I CA -0.161 61.157 61.300 0.030 0.000 1.387 25 I CB 0.691 38.782 38.000 0.152 0.000 1.404 25 I HN 0.056 nan 8.210 nan 0.000 0.528 26 V N 10.053 130.009 119.914 0.070 0.000 2.353 26 V HA 0.198 4.316 4.120 -0.003 0.000 0.264 26 V C -1.964 174.209 176.094 0.132 0.000 1.049 26 V CA -1.512 60.844 62.300 0.093 0.000 0.896 26 V CB 0.767 32.623 31.823 0.055 0.000 1.025 26 V HN 0.590 nan 8.190 nan 0.000 0.475 27 P HA 0.199 nan 4.420 nan 0.000 0.276 27 P C 0.404 177.759 177.300 0.092 0.000 1.230 27 P CA -0.129 63.065 63.100 0.157 0.000 0.776 27 P CB 1.370 33.174 31.700 0.173 0.000 0.888 28 E N 2.384 122.619 120.200 0.059 0.000 2.251 28 E HA 0.094 4.442 4.350 -0.003 0.000 0.194 28 E C -0.045 176.569 176.600 0.024 0.000 0.964 28 E CA 0.319 56.741 56.400 0.037 0.000 0.868 28 E CB 0.232 29.947 29.700 0.024 0.000 0.828 28 E HN 0.416 nan 8.360 nan 0.000 0.481 29 I N 0.882 121.464 120.570 0.019 0.000 2.465 29 I HA 0.380 4.548 4.170 -0.003 0.000 0.291 29 I C 0.079 176.198 176.117 0.004 0.000 1.014 29 I CA -0.977 60.327 61.300 0.007 0.000 1.093 29 I CB 2.128 40.125 38.000 -0.005 0.000 1.267 29 I HN -0.047 nan 8.210 nan 0.000 0.431 30 G N 6.665 115.470 108.800 0.007 0.000 2.356 30 G HA2 0.771 4.729 3.960 -0.003 0.000 0.322 30 G HA3 0.771 4.729 3.960 -0.003 0.000 0.322 30 G C -0.772 174.143 174.900 0.025 0.000 1.125 30 G CA -0.409 44.690 45.100 -0.002 0.000 0.885 30 G HN 0.499 nan 8.290 nan 0.000 0.467 31 I N 2.429 123.012 120.570 0.023 0.000 2.439 31 I HA 0.283 4.451 4.170 -0.003 0.000 0.285 31 I C -0.370 175.780 176.117 0.055 0.000 1.021 31 I CA -0.558 60.788 61.300 0.076 0.000 1.091 31 I CB 2.137 40.195 38.000 0.096 0.000 1.242 31 I HN 0.236 nan 8.210 nan 0.000 0.439 32 I N 5.412 126.025 120.570 0.072 0.000 2.301 32 I HA 0.169 4.337 4.170 -0.003 0.000 0.292 32 I C -0.015 176.129 176.117 0.043 0.000 1.046 32 I CA -0.297 61.034 61.300 0.053 0.000 1.282 32 I CB 0.865 38.891 38.000 0.044 0.000 1.409 32 I HN 0.578 nan 8.210 nan 0.000 0.484 33 C N 6.413 125.726 119.300 0.022 0.000 2.619 33 C HA 0.440 4.899 4.460 -0.003 0.000 0.389 33 C C 1.189 176.190 174.990 0.019 0.000 1.314 33 C CA -0.128 58.886 59.018 -0.006 0.000 1.678 33 C CB -1.288 26.442 27.740 -0.018 0.000 2.398 33 C HN 0.973 nan 8.230 nan 0.000 0.582 34 G N 2.127 110.933 108.800 0.010 0.000 3.119 34 G HA2 0.511 4.469 3.960 -0.003 0.000 0.206 34 G HA3 0.511 4.469 3.960 -0.003 0.000 0.206 34 G C -0.297 174.625 174.900 0.037 0.000 1.313 34 G CA -0.224 44.914 45.100 0.063 0.000 1.010 34 G HN 0.670 nan 8.290 nan 0.000 0.578 35 S N -0.800 114.943 115.700 0.071 0.000 2.593 35 S HA 0.356 4.825 4.470 -0.003 0.000 0.300 35 S C 1.628 176.244 174.600 0.027 0.000 1.267 35 S CA 1.573 59.808 58.200 0.059 0.000 1.065 35 S CB -0.288 62.965 63.200 0.089 0.000 0.807 35 S HN 2.358 nan 8.310 nan 0.000 0.499 36 G N 3.572 112.379 108.800 0.012 0.000 2.179 36 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.260 36 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.260 36 G C 0.486 175.337 174.900 -0.080 0.000 0.977 36 G CA 0.472 45.575 45.100 0.004 0.000 0.641 36 G HN 0.743 nan 8.290 nan 0.000 0.533 37 L N 1.012 122.162 121.223 -0.122 0.000 2.700 37 L HA 0.309 4.647 4.340 -0.003 0.000 0.234 37 L C 2.575 179.384 176.870 -0.101 0.000 1.156 37 L CA 0.573 55.300 54.840 -0.189 0.000 0.946 37 L CB -0.036 41.857 42.059 -0.276 0.000 1.216 37 L HN 0.267 nan 8.230 nan 0.000 0.493 38 G N 0.624 109.388 108.800 -0.059 0.000 2.442 38 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.219 38 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.219 38 G C 1.661 176.540 174.900 -0.035 0.000 1.141 38 G CA 0.546 45.623 45.100 -0.038 0.000 0.763 38 G HN 0.312 nan 8.290 nan 0.000 0.554 39 K N -0.626 119.753 120.400 -0.036 0.000 2.116 39 K HA 0.153 4.472 4.320 -0.003 0.000 0.203 39 K C 2.322 178.909 176.600 -0.022 0.000 1.052 39 K CA 0.407 56.680 56.287 -0.023 0.000 0.952 39 K CB -0.228 32.264 32.500 -0.015 0.000 0.729 39 K HN 0.240 nan 8.250 nan 0.000 0.446 40 L N 1.687 122.886 121.223 -0.040 0.000 1.971 40 L HA -0.232 4.107 4.340 -0.003 0.000 0.215 40 L C 2.302 179.161 176.870 -0.017 0.000 1.072 40 L CA 2.102 56.925 54.840 -0.028 0.000 0.758 40 L CB -0.753 41.263 42.059 -0.072 0.000 0.889 40 L HN 0.162 nan 8.230 nan 0.000 0.433 41 A N -0.927 121.874 122.820 -0.032 0.000 1.927 41 A HA -0.349 3.970 4.320 -0.003 0.000 0.220 41 A C 2.222 179.796 177.584 -0.016 0.000 1.185 41 A CA 2.277 54.298 52.037 -0.026 0.000 0.639 41 A CB -1.158 17.822 19.000 -0.034 0.000 0.820 41 A HN 0.721 nan 8.150 nan 0.000 0.451 42 D N -0.621 119.771 120.400 -0.014 0.000 2.183 42 D HA -0.060 4.579 4.640 -0.003 0.000 0.203 42 D C 1.784 178.085 176.300 0.002 0.000 0.969 42 D CA 1.349 55.345 54.000 -0.007 0.000 0.842 42 D CB -0.285 40.510 40.800 -0.008 0.000 0.957 42 D HN 0.377 nan 8.370 nan 0.000 0.484 43 G N 0.536 109.339 108.800 0.005 0.000 2.985 43 G HA2 0.124 4.083 3.960 -0.003 0.000 0.209 43 G HA3 0.124 4.083 3.960 -0.003 0.000 0.209 43 G C 0.676 175.587 174.900 0.018 0.000 1.165 43 G CA -0.239 44.869 45.100 0.013 0.000 0.776 43 G HN 0.119 nan 8.290 nan 0.000 0.541 44 V N 1.889 121.812 119.914 0.016 0.000 2.617 44 V HA 0.041 4.160 4.120 -0.003 0.000 0.304 44 V C 0.328 176.437 176.094 0.026 0.000 1.040 44 V CA 0.021 62.334 62.300 0.021 0.000 1.149 44 V CB 0.763 32.596 31.823 0.016 0.000 0.914 44 V HN 0.184 nan 8.190 nan 0.000 0.487 45 K N 3.342 123.760 120.400 0.030 0.000 2.218 45 K HA 0.177 4.496 4.320 -0.003 0.000 0.276 45 K C 0.226 176.847 176.600 0.036 0.000 1.022 45 K CA -0.324 55.981 56.287 0.030 0.000 0.946 45 K CB 0.445 32.962 32.500 0.028 0.000 1.000 45 K HN 0.750 nan 8.250 nan 0.000 0.468 46 D N 1.003 121.422 120.400 0.032 0.000 2.701 46 D HA -0.195 4.443 4.640 -0.003 0.000 0.235 46 D C -0.141 176.187 176.300 0.047 0.000 1.155 46 D CA 1.028 55.048 54.000 0.034 0.000 0.649 46 D CB -1.030 39.789 40.800 0.032 0.000 1.050 46 D HN 0.586 nan 8.370 nan 0.000 0.425 47 K N -0.431 119.997 120.400 0.047 0.000 2.270 47 K HA 0.425 4.743 4.320 -0.003 0.000 0.276 47 K C 0.168 176.810 176.600 0.071 0.000 1.023 47 K CA -0.467 55.858 56.287 0.064 0.000 0.955 47 K CB 1.350 33.878 32.500 0.048 0.000 0.975 47 K HN -0.048 nan 8.250 nan 0.000 0.471 48 I N 3.090 123.727 120.570 0.113 0.000 2.339 48 I HA 0.135 4.303 4.170 -0.003 0.000 0.290 48 I C -0.412 175.789 176.117 0.139 0.000 0.994 48 I CA -0.441 60.923 61.300 0.107 0.000 1.191 48 I CB 1.334 39.393 38.000 0.098 0.000 1.343 48 I HN 0.726 nan 8.210 nan 0.000 0.458 49 T N 7.750 122.354 114.554 0.084 0.000 2.743 49 T HA 0.597 4.946 4.350 -0.003 0.000 0.292 49 T C 0.214 174.952 174.700 0.063 0.000 0.972 49 T CA -0.245 61.894 62.100 0.066 0.000 0.967 49 T CB 0.814 69.696 68.868 0.023 0.000 0.926 49 T HN 0.261 nan 8.240 nan 0.000 0.459 50 I N 5.803 126.425 120.570 0.087 0.000 2.390 50 I HA 0.315 4.484 4.170 -0.003 0.000 0.283 50 I C -2.453 173.676 176.117 0.021 0.000 1.016 50 I CA -2.740 58.604 61.300 0.072 0.000 1.151 50 I CB 1.688 39.764 38.000 0.127 0.000 1.293 50 I HN 0.272 nan 8.210 nan 0.000 0.458 51 P HA 0.019 nan 4.420 nan 0.000 0.268 51 P C 0.160 177.495 177.300 0.058 0.000 1.205 51 P CA -0.081 62.988 63.100 -0.051 0.000 0.771 51 P CB 0.368 32.051 31.700 -0.028 0.000 0.858 52 Y N 0.954 121.228 120.300 -0.044 0.000 2.256 52 Y HA -0.189 4.359 4.550 -0.003 0.000 0.288 52 Y C 2.426 178.355 175.900 0.049 0.000 1.155 52 Y CA 1.846 59.934 58.100 -0.020 0.000 1.203 52 Y CB -2.283 36.302 38.460 0.209 0.000 0.980 52 Y HN 0.362 nan 8.280 nan 0.000 0.530 53 T N -2.311 112.363 114.554 0.199 0.000 2.929 53 T HA -0.125 4.224 4.350 -0.003 0.000 0.271 53 T C 1.385 176.133 174.700 0.080 0.000 1.085 53 T CA 1.022 63.197 62.100 0.125 0.000 1.125 53 T CB -0.062 68.852 68.868 0.076 0.000 0.874 53 T HN 0.052 nan 8.240 nan 0.000 0.494 54 K N 0.718 121.162 120.400 0.072 0.000 2.374 54 K HA 0.388 4.707 4.320 -0.003 0.000 0.196 54 K C 0.219 176.838 176.600 0.031 0.000 1.023 54 K CA -0.022 56.302 56.287 0.062 0.000 1.103 54 K CB 0.301 32.846 32.500 0.075 0.000 0.848 54 K HN 0.518 nan 8.250 nan 0.000 0.528 55 I N 3.038 123.602 120.570 -0.011 0.000 2.405 55 I HA 0.197 4.365 4.170 -0.003 0.000 0.280 55 I C -2.502 173.532 176.117 -0.140 0.000 1.027 55 I CA -2.442 58.784 61.300 -0.124 0.000 1.161 55 I CB 1.390 39.359 38.000 -0.052 0.000 1.300 55 I HN -0.309 nan 8.210 nan 0.000 0.463 56 P HA 0.006 nan 4.420 nan 0.000 0.261 56 P C 0.033 177.287 177.300 -0.077 0.000 1.173 56 P CA 0.691 63.677 63.100 -0.190 0.000 0.760 56 P CB 0.198 31.746 31.700 -0.253 0.000 0.783 57 N N -1.008 117.674 118.700 -0.031 0.000 2.936 57 N HA -0.256 4.483 4.740 -0.003 0.000 0.236 57 N C -0.166 175.311 175.510 -0.056 0.000 0.930 57 N CA 0.218 53.243 53.050 -0.041 0.000 0.966 57 N CB -1.731 36.726 38.487 -0.049 0.000 1.090 57 N HN 0.357 nan 8.380 nan 0.000 0.592 58 F N 3.006 122.872 119.950 -0.140 0.000 2.484 58 F HA 0.269 4.795 4.527 -0.003 0.000 0.360 58 F C -1.691 173.987 175.800 -0.204 0.000 1.101 58 F CA -1.710 56.173 58.000 -0.194 0.000 1.251 58 F CB 0.631 39.535 39.000 -0.159 0.000 1.132 58 F HN -0.115 nan 8.300 nan 0.000 0.570 59 P HA 0.005 nan 4.420 nan 0.000 0.272 59 P C -1.487 175.888 177.300 0.126 0.000 1.223 59 P CA -0.200 62.619 63.100 -0.469 0.000 0.784 59 P CB 0.708 31.645 31.700 -1.272 0.000 0.923 60 Q N 0.736 120.715 119.800 0.299 0.000 2.293 60 Q HA 0.540 4.879 4.340 -0.003 0.000 0.261 60 Q C -0.094 176.180 176.000 0.456 0.000 0.960 60 Q CA -0.053 56.002 55.803 0.420 0.000 0.882 60 Q CB 1.984 30.883 28.738 0.268 0.000 1.275 60 Q HN 0.395 nan 8.270 nan 0.000 0.445 61 T N 0.389 115.150 114.554 0.345 0.000 2.894 61 T HA 0.657 5.006 4.350 -0.003 0.000 0.309 61 T C -1.211 173.542 174.700 0.088 0.000 1.208 61 T CA -0.274 61.898 62.100 0.120 0.000 1.016 61 T CB 1.347 69.966 68.868 -0.415 0.000 1.192 61 T HN 0.435 nan 8.240 nan 0.000 0.491 62 S N 0.946 116.691 115.700 0.076 0.000 2.564 62 S HA 0.676 5.145 4.470 -0.003 0.000 0.274 62 S C -1.171 173.463 174.600 0.057 0.000 1.124 62 S CA -0.610 57.629 58.200 0.064 0.000 0.869 62 S CB 1.900 65.156 63.200 0.093 0.000 1.105 62 S HN 0.619 nan 8.310 nan 0.000 0.472 63 V N 2.757 122.704 119.914 0.054 0.000 2.328 63 V HA 0.247 4.366 4.120 -0.003 0.000 0.278 63 V C 0.034 176.155 176.094 0.046 0.000 1.021 63 V CA -0.511 61.812 62.300 0.038 0.000 0.838 63 V CB 0.957 32.779 31.823 -0.001 0.000 0.999 63 V HN 0.922 nan 8.190 nan 0.000 0.447 64 V N 4.661 124.605 119.914 0.050 0.000 5.359 64 V HA -0.268 3.851 4.120 -0.003 0.000 0.278 64 V C 1.636 177.822 176.094 0.153 0.000 0.622 64 V CA 1.438 63.776 62.300 0.064 0.000 0.649 64 V CB -2.217 29.615 31.823 0.014 0.000 0.408 64 V HN 1.690 nan 8.190 nan 0.000 0.918 65 G N -1.068 107.821 108.800 0.148 0.000 2.217 65 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.246 65 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.246 65 G C -0.151 174.843 174.900 0.156 0.000 0.990 65 G CA 0.332 45.520 45.100 0.146 0.000 0.627 65 G HN 0.993 nan 8.290 nan 0.000 0.522 66 H N 1.286 120.356 119.070 0.001 0.000 2.723 66 H HA 0.622 5.177 4.556 -0.002 0.000 0.294 66 H C 0.758 176.062 175.328 -0.040 0.000 1.079 66 H CA 0.278 56.315 56.048 -0.018 0.000 1.411 66 H CB 1.278 31.025 29.762 -0.025 0.000 1.439 66 H HN 0.261 nan 8.280 nan 0.000 0.474 67 S N 2.766 118.477 115.700 0.018 0.000 2.563 67 S HA 0.152 4.620 4.470 -0.003 0.000 0.284 67 S C 1.105 175.597 174.600 -0.181 0.000 1.331 67 S CA -0.235 57.942 58.200 -0.038 0.000 1.047 67 S CB 0.190 63.370 63.200 -0.033 0.000 0.859 67 S HN 0.852 nan 8.310 nan 0.000 0.514 68 G N 3.316 111.902 108.800 -0.356 0.000 2.664 68 G HA2 0.266 4.225 3.960 -0.003 0.000 0.242 68 G HA3 0.266 4.225 3.960 -0.003 0.000 0.242 68 G C -0.456 173.682 174.900 -1.270 0.000 1.225 68 G CA -0.472 44.125 45.100 -0.837 0.000 0.849 68 G HN 0.808 nan 8.290 nan 0.000 0.581 69 N N -0.785 117.298 118.700 -1.028 0.000 2.235 69 N HA 0.314 5.052 4.740 -0.003 0.000 0.293 69 N C -1.485 173.896 175.510 -0.215 0.000 1.083 69 N CA -0.670 52.057 53.050 -0.539 0.000 0.801 69 N CB 2.390 40.737 38.487 -0.232 0.000 1.559 69 N HN 0.185 nan 8.380 nan 0.000 0.472 70 L N 2.097 123.331 121.223 0.018 0.000 2.264 70 L HA 0.529 4.867 4.340 -0.003 0.000 0.289 70 L C -0.360 176.496 176.870 -0.024 0.000 1.044 70 L CA -0.275 54.584 54.840 0.032 0.000 0.807 70 L CB 0.427 42.526 42.059 0.068 0.000 1.192 70 L HN 0.450 nan 8.230 nan 0.000 0.425 71 I N 4.937 125.422 120.570 -0.142 0.000 2.355 71 I HA 0.315 4.483 4.170 -0.003 0.000 0.288 71 I C -0.720 175.276 176.117 -0.201 0.000 0.999 71 I CA -0.325 60.929 61.300 -0.076 0.000 1.163 71 I CB 0.797 38.766 38.000 -0.052 0.000 1.316 71 I HN 0.337 nan 8.210 nan 0.000 0.454 72 F N 3.902 123.860 119.950 0.013 0.000 2.458 72 F HA 0.853 5.379 4.527 -0.002 0.000 0.330 72 F C 0.903 176.712 175.800 0.015 0.000 1.082 72 F CA -0.074 57.936 58.000 0.017 0.000 0.995 72 F CB 2.002 41.011 39.000 0.014 0.000 1.170 72 F HN 0.581 nan 8.300 nan 0.000 0.478 73 G N 0.502 109.418 108.800 0.193 0.000 2.441 73 G HA2 0.403 4.361 3.960 -0.003 0.000 0.222 73 G HA3 0.403 4.361 3.960 -0.003 0.000 0.222 73 G C -1.225 173.725 174.900 0.083 0.000 1.254 73 G CA -0.266 44.905 45.100 0.119 0.000 0.959 73 G HN 0.788 nan 8.290 nan 0.000 0.474 74 T N -2.091 112.497 114.554 0.057 0.000 2.924 74 T HA 0.781 5.129 4.350 -0.003 0.000 0.291 74 T C -1.439 173.282 174.700 0.035 0.000 1.045 74 T CA -0.755 61.371 62.100 0.044 0.000 1.015 74 T CB 2.190 71.080 68.868 0.038 0.000 1.103 74 T HN 1.236 nan 8.240 nan 0.000 0.496 75 L N 1.717 122.958 121.223 0.030 0.000 2.516 75 L HA 0.560 4.898 4.340 -0.003 0.000 0.267 75 L C 0.316 177.201 176.870 0.025 0.000 0.957 75 L CA 0.229 55.088 54.840 0.031 0.000 0.860 75 L CB 1.630 43.711 42.059 0.036 0.000 1.265 75 L HN 1.069 nan 8.230 nan 0.000 0.403 76 S N 3.096 118.812 115.700 0.027 0.000 3.521 76 S HA -0.144 4.325 4.470 -0.003 0.000 0.362 76 S C 1.229 175.837 174.600 0.015 0.000 1.044 76 S CA 1.519 59.732 58.200 0.021 0.000 1.091 76 S CB -1.610 61.600 63.200 0.018 0.000 0.908 76 S HN 1.825 nan 8.310 nan 0.000 0.473 77 G N -0.407 108.403 108.800 0.018 0.000 2.184 77 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.264 77 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.264 77 G C -0.038 174.871 174.900 0.015 0.000 0.975 77 G CA 0.445 45.555 45.100 0.016 0.000 0.642 77 G HN 0.600 nan 8.290 nan 0.000 0.536 78 R N 0.345 120.853 120.500 0.015 0.000 2.532 78 R HA 0.477 4.815 4.340 -0.003 0.000 0.295 78 R C 0.214 176.530 176.300 0.027 0.000 0.968 78 R CA -0.750 55.359 56.100 0.014 0.000 0.916 78 R CB 0.962 31.263 30.300 0.002 0.000 1.124 78 R HN 0.292 nan 8.270 nan 0.000 0.463 79 K N 1.693 122.114 120.400 0.036 0.000 2.339 79 K HA 0.232 4.550 4.320 -0.003 0.000 0.286 79 K C 0.291 176.925 176.600 0.056 0.000 1.050 79 K CA -0.288 56.034 56.287 0.058 0.000 0.956 79 K CB 0.845 33.389 32.500 0.072 0.000 0.990 79 K HN 0.426 nan 8.250 nan 0.000 0.475 80 V N -0.162 119.785 119.914 0.054 0.000 3.074 80 V HA 0.675 4.794 4.120 -0.003 0.000 0.314 80 V C -0.957 175.099 176.094 -0.065 0.000 1.117 80 V CA -0.991 61.313 62.300 0.008 0.000 1.014 80 V CB 1.972 33.794 31.823 -0.003 0.000 1.057 80 V HN 0.435 nan 8.190 nan 0.000 0.438 81 V N 3.082 122.885 119.914 -0.184 0.000 2.531 81 V HA 0.739 4.857 4.120 -0.003 0.000 0.301 81 V C -0.739 175.182 176.094 -0.288 0.000 1.034 81 V CA -0.263 61.726 62.300 -0.518 0.000 0.865 81 V CB 1.865 33.222 31.823 -0.778 0.000 0.995 81 V HN 0.939 nan 8.190 nan 0.000 0.424 82 V N 7.946 127.699 119.914 -0.268 0.000 2.398 82 V HA 0.466 4.585 4.120 -0.003 0.000 0.286 82 V C 0.298 176.343 176.094 -0.083 0.000 1.026 82 V CA -0.482 61.748 62.300 -0.117 0.000 0.868 82 V CB 1.666 33.445 31.823 -0.073 0.000 0.982 82 V HN 0.897 nan 8.190 nan 0.000 0.443 83 M N 4.536 124.137 119.600 0.001 0.000 2.108 83 M HA 0.310 4.789 4.480 -0.003 0.000 0.347 83 M C -0.005 176.339 176.300 0.074 0.000 1.326 83 M CA 0.151 55.517 55.300 0.110 0.000 1.126 83 M CB 0.691 33.391 32.600 0.166 0.000 1.606 83 M HN 0.688 nan 8.290 nan 0.000 0.462 84 Q N 3.363 123.185 119.800 0.035 0.000 2.465 84 Q HA 0.499 4.838 4.340 -0.003 0.000 0.237 84 Q C -0.600 175.347 176.000 -0.088 0.000 1.051 84 Q CA -0.279 55.501 55.803 -0.040 0.000 0.874 84 Q CB 0.918 29.604 28.738 -0.086 0.000 1.207 84 Q HN 0.963 nan 8.270 nan 0.000 0.508 85 G N 3.691 112.473 108.800 -0.029 0.000 3.220 85 G HA2 -0.094 3.865 3.960 -0.003 0.000 0.636 85 G HA3 -0.094 3.865 3.960 -0.003 0.000 0.636 85 G C -1.073 173.756 174.900 -0.119 0.000 1.226 85 G CA -0.947 44.105 45.100 -0.079 0.000 1.177 85 G HN 0.591 nan 8.290 nan 0.000 0.527 86 R N 0.436 120.756 120.500 -0.299 0.000 2.782 86 R HA 0.791 5.129 4.340 -0.003 0.000 0.258 86 R C -0.681 175.119 176.300 -0.833 0.000 1.055 86 R CA -0.936 54.894 56.100 -0.451 0.000 1.065 86 R CB 1.144 31.155 30.300 -0.480 0.000 1.172 86 R HN 0.282 nan 8.270 nan 0.000 0.510 87 F N 0.924 120.586 119.950 -0.480 0.000 2.363 87 F HA 0.295 4.821 4.527 -0.002 0.000 0.366 87 F C -0.109 175.541 175.800 -0.249 0.000 1.083 87 F CA -0.695 57.001 58.000 -0.506 0.000 1.176 87 F CB 0.486 39.043 39.000 -0.740 0.000 1.432 87 F HN 0.355 nan 8.300 nan 0.000 0.482 88 H N 2.489 121.582 119.070 0.038 0.000 2.683 88 H HA 0.156 4.711 4.556 -0.002 0.000 0.339 88 H C 1.276 176.433 175.328 -0.286 0.000 1.081 88 H CA -0.498 55.380 56.048 -0.283 0.000 1.432 88 H CB 1.060 30.311 29.762 -0.853 0.000 1.462 88 H HN 0.437 nan 8.280 nan 0.000 0.557 89 M N 2.211 121.771 119.600 -0.067 0.000 2.296 89 M HA -0.139 4.339 4.480 -0.003 0.000 0.265 89 M C 1.502 177.773 176.300 -0.049 0.000 1.064 89 M CA 1.250 56.552 55.300 0.004 0.000 1.109 89 M CB -0.732 31.917 32.600 0.081 0.000 1.396 89 M HN 0.776 nan 8.290 nan 0.000 0.430 90 Y N 0.073 120.428 120.300 0.092 0.000 2.497 90 Y HA 0.030 4.579 4.550 -0.001 0.000 0.292 90 Y C 1.645 177.522 175.900 -0.037 0.000 1.137 90 Y CA 0.388 58.493 58.100 0.009 0.000 1.285 90 Y CB -1.245 37.198 38.460 -0.028 0.000 0.991 90 Y HN 0.156 nan 8.280 nan 0.000 0.556 91 E N 0.744 120.834 120.200 -0.184 0.000 2.427 91 E HA 0.079 4.427 4.350 -0.003 0.000 0.196 91 E C 1.785 178.179 176.600 -0.344 0.000 1.028 91 E CA 0.840 57.103 56.400 -0.229 0.000 0.864 91 E CB -0.235 29.204 29.700 -0.435 0.000 0.813 91 E HN 0.731 nan 8.360 nan 0.000 0.514 92 G N 0.800 109.464 108.800 -0.227 0.000 2.157 92 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.239 92 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.239 92 G C -0.127 174.684 174.900 -0.148 0.000 0.982 92 G CA -0.110 44.894 45.100 -0.161 0.000 0.650 92 G HN 0.150 nan 8.290 nan 0.000 0.527 93 Y N 2.215 122.514 120.300 -0.002 0.000 2.578 93 Y HA 0.403 4.952 4.550 -0.002 0.000 0.339 93 Y C 1.544 177.423 175.900 -0.036 0.000 1.231 93 Y CA 0.015 58.113 58.100 -0.003 0.000 1.461 93 Y CB 0.601 39.085 38.460 0.040 0.000 1.323 93 Y HN 0.439 nan 8.280 nan 0.000 0.590 94 S N 1.413 117.185 115.700 0.120 0.000 2.614 94 S HA 0.141 4.610 4.470 -0.003 0.000 0.265 94 S C 0.951 175.536 174.600 -0.025 0.000 1.303 94 S CA -0.759 57.452 58.200 0.019 0.000 1.000 94 S CB 0.763 63.952 63.200 -0.018 0.000 0.935 94 S HN 0.684 nan 8.310 nan 0.000 0.551 95 N N 1.562 120.236 118.700 -0.043 0.000 2.104 95 N HA -0.132 4.606 4.740 -0.003 0.000 0.190 95 N C 1.134 176.561 175.510 -0.138 0.000 1.024 95 N CA 1.611 54.618 53.050 -0.072 0.000 0.853 95 N CB -0.692 37.757 38.487 -0.063 0.000 1.008 95 N HN 0.677 nan 8.380 nan 0.000 0.424 96 D N 0.074 120.386 120.400 -0.146 0.000 2.144 96 D HA -0.066 4.573 4.640 -0.003 0.000 0.200 96 D C 1.554 177.675 176.300 -0.300 0.000 0.978 96 D CA 1.035 54.914 54.000 -0.201 0.000 0.833 96 D CB -0.187 40.517 40.800 -0.159 0.000 0.961 96 D HN 0.235 nan 8.370 nan 0.000 0.470 97 T N 0.850 115.224 114.554 -0.300 0.000 2.708 97 T HA -0.099 4.250 4.350 -0.003 0.000 0.266 97 T C 2.275 176.565 174.700 -0.683 0.000 1.037 97 T CA 0.764 62.561 62.100 -0.504 0.000 1.146 97 T CB -0.204 68.444 68.868 -0.367 0.000 0.865 97 T HN -0.032 nan 8.240 nan 0.000 0.435 98 V N 1.518 121.181 119.914 -0.419 0.000 2.427 98 V HA -0.102 4.017 4.120 -0.003 0.000 0.248 98 V C 2.811 178.693 176.094 -0.354 0.000 1.051 98 V CA 1.587 63.677 62.300 -0.351 0.000 1.048 98 V CB -1.105 30.631 31.823 -0.145 0.000 0.666 98 V HN 0.510 nan 8.190 nan 0.000 0.456 99 A N -0.316 122.309 122.820 -0.324 0.000 1.929 99 A HA -0.118 4.201 4.320 -0.003 0.000 0.216 99 A C 2.206 179.553 177.584 -0.394 0.000 1.176 99 A CA 1.678 53.527 52.037 -0.313 0.000 0.628 99 A CB -0.477 18.352 19.000 -0.285 0.000 0.816 99 A HN 0.482 nan 8.150 nan 0.000 0.444 100 L N 0.120 121.060 121.223 -0.472 0.000 2.012 100 L HA -0.104 4.234 4.340 -0.003 0.000 0.210 100 L C -0.764 175.825 176.870 -0.467 0.000 1.073 100 L CA 2.048 56.593 54.840 -0.491 0.000 0.748 100 L CB -0.784 40.953 42.059 -0.536 0.000 0.891 100 L HN 0.203 nan 8.230 nan 0.000 0.431 101 P HA -0.179 nan 4.420 nan 0.000 0.218 101 P C 1.718 178.934 177.300 -0.140 0.000 1.148 101 P CA 1.344 64.238 63.100 -0.343 0.000 0.822 101 P CB -0.088 31.400 31.700 -0.354 0.000 0.784 102 I N -0.789 119.665 120.570 -0.192 0.000 2.286 102 I HA -0.118 4.051 4.170 -0.003 0.000 0.245 102 I C 2.253 178.290 176.117 -0.134 0.000 1.104 102 I CA 1.412 62.636 61.300 -0.126 0.000 1.397 102 I CB -1.290 36.630 38.000 -0.134 0.000 1.072 102 I HN -0.002 nan 8.210 nan 0.000 0.417 103 R N 0.186 120.527 120.500 -0.266 0.000 2.115 103 R HA -0.067 4.271 4.340 -0.003 0.000 0.230 103 R C 2.371 178.610 176.300 -0.102 0.000 1.111 103 R CA 0.797 56.682 56.100 -0.357 0.000 0.976 103 R CB -0.292 29.400 30.300 -1.013 0.000 0.870 103 R HN 0.180 nan 8.270 nan 0.000 0.445 104 V N 1.415 121.279 119.914 -0.082 0.000 2.295 104 V HA -0.301 3.817 4.120 -0.003 0.000 0.246 104 V C 2.358 178.507 176.094 0.092 0.000 1.049 104 V CA 1.838 64.164 62.300 0.043 0.000 1.024 104 V CB -0.372 31.515 31.823 0.107 0.000 0.648 104 V HN 0.331 nan 8.190 nan 0.000 0.447 105 M N -0.462 119.182 119.600 0.072 0.000 2.106 105 M HA -0.272 4.206 4.480 -0.003 0.000 0.259 105 M C 2.316 178.667 176.300 0.084 0.000 1.068 105 M CA 2.236 57.585 55.300 0.082 0.000 1.100 105 M CB -0.501 32.125 32.600 0.043 0.000 1.351 105 M HN 0.228 nan 8.290 nan 0.000 0.404 106 K N 1.153 121.599 120.400 0.077 0.000 2.009 106 K HA -0.118 4.201 4.320 -0.003 0.000 0.210 106 K C 1.568 178.239 176.600 0.119 0.000 1.049 106 K CA 1.697 58.046 56.287 0.104 0.000 0.929 106 K CB -0.636 31.959 32.500 0.158 0.000 0.714 106 K HN 0.327 nan 8.250 nan 0.000 0.440 107 L N 0.359 121.669 121.223 0.145 0.000 2.201 107 L HA -0.109 4.229 4.340 -0.003 0.000 0.212 107 L C 2.249 179.184 176.870 0.110 0.000 1.105 107 L CA 0.866 55.779 54.840 0.122 0.000 0.775 107 L CB -0.389 41.740 42.059 0.117 0.000 0.913 107 L HN 0.208 nan 8.230 nan 0.000 0.440 108 L N -0.450 120.847 121.223 0.123 0.000 2.291 108 L HA -0.026 4.313 4.340 -0.003 0.000 0.214 108 L C 1.482 178.422 176.870 0.118 0.000 1.120 108 L CA 0.970 55.893 54.840 0.138 0.000 0.799 108 L CB -0.367 41.815 42.059 0.204 0.000 0.925 108 L HN 0.536 nan 8.230 nan 0.000 0.446 109 G N -0.925 107.934 108.800 0.098 0.000 2.183 109 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.168 109 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.168 109 G C 0.091 175.030 174.900 0.065 0.000 1.008 109 G CA -0.328 44.817 45.100 0.075 0.000 0.677 109 G HN -0.007 nan 8.290 nan 0.000 0.498 110 V N 1.591 121.547 119.914 0.070 0.000 2.585 110 V HA 0.292 4.410 4.120 -0.003 0.000 0.296 110 V C 1.260 177.376 176.094 0.036 0.000 1.035 110 V CA 0.606 62.937 62.300 0.050 0.000 1.084 110 V CB 1.437 33.288 31.823 0.046 0.000 0.953 110 V HN 0.256 nan 8.190 nan 0.000 0.483 111 K N 4.081 124.495 120.400 0.023 0.000 2.399 111 K HA 0.441 4.760 4.320 -0.003 0.000 0.196 111 K C 0.029 176.631 176.600 0.005 0.000 1.117 111 K CA 0.540 56.835 56.287 0.013 0.000 0.965 111 K CB 0.840 33.345 32.500 0.008 0.000 0.983 111 K HN 0.519 nan 8.250 nan 0.000 0.531 112 I N 1.761 122.333 120.570 0.003 0.000 2.533 112 I HA 0.238 4.406 4.170 -0.003 0.000 0.290 112 I C -1.278 174.845 176.117 0.010 0.000 1.056 112 I CA -1.255 60.045 61.300 -0.001 0.000 1.057 112 I CB 2.355 40.343 38.000 -0.021 0.000 1.240 112 I HN -0.191 nan 8.210 nan 0.000 0.423 113 L N 7.400 128.634 121.223 0.020 0.000 2.296 113 L HA 0.619 4.957 4.340 -0.003 0.000 0.286 113 L C -0.887 176.024 176.870 0.069 0.000 1.023 113 L CA -0.065 54.795 54.840 0.033 0.000 0.812 113 L CB 1.295 43.364 42.059 0.017 0.000 1.223 113 L HN 0.523 nan 8.230 nan 0.000 0.421 114 M N 5.527 125.186 119.600 0.100 0.000 2.294 114 M HA 0.660 5.139 4.480 -0.003 0.000 0.335 114 M C -1.189 175.247 176.300 0.226 0.000 1.079 114 M CA -0.762 54.649 55.300 0.184 0.000 0.982 114 M CB 2.032 34.727 32.600 0.158 0.000 1.651 114 M HN 0.314 nan 8.290 nan 0.000 0.437 115 V N 1.331 121.359 119.914 0.190 0.000 2.760 115 V HA 0.637 4.756 4.120 -0.003 0.000 0.309 115 V C -0.387 175.789 176.094 0.136 0.000 1.077 115 V CA -0.772 61.608 62.300 0.132 0.000 0.910 115 V CB 2.097 33.941 31.823 0.035 0.000 1.008 115 V HN 0.978 nan 8.190 nan 0.000 0.424 116 S N 2.971 118.730 115.700 0.098 0.000 2.664 116 S HA 0.933 5.401 4.470 -0.003 0.000 0.304 116 S C -0.720 173.915 174.600 0.058 0.000 1.099 116 S CA -0.650 57.588 58.200 0.063 0.000 1.003 116 S CB 2.235 65.411 63.200 -0.041 0.000 1.092 116 S HN 1.139 nan 8.310 nan 0.000 0.525 117 N N -0.465 118.287 118.700 0.087 0.000 2.825 117 N HA 0.646 5.385 4.740 -0.003 0.000 0.253 117 N C -1.379 174.229 175.510 0.163 0.000 1.426 117 N CA -0.850 52.278 53.050 0.129 0.000 0.851 117 N CB 1.014 39.579 38.487 0.129 0.000 1.470 117 N HN 0.914 nan 8.380 nan 0.000 0.517 118 A N -0.454 122.470 122.820 0.174 0.000 2.310 118 A HA 0.900 5.219 4.320 -0.003 0.000 0.299 118 A C -0.355 177.350 177.584 0.202 0.000 1.147 118 A CA -0.031 52.105 52.037 0.164 0.000 0.818 118 A CB 0.098 19.181 19.000 0.139 0.000 1.096 118 A HN 1.161 nan 8.150 nan 0.000 0.495 119 A N 0.985 123.905 122.820 0.168 0.000 2.587 119 A HA 0.785 5.103 4.320 -0.003 0.000 0.293 119 A C 0.086 177.711 177.584 0.068 0.000 1.087 119 A CA -0.080 52.040 52.037 0.139 0.000 0.692 119 A CB 1.074 20.185 19.000 0.185 0.000 1.291 119 A HN 1.874 nan 8.150 nan 0.000 0.407 120 G N -0.124 108.695 108.800 0.031 0.000 2.390 120 G HA2 0.511 4.469 3.960 -0.003 0.000 0.270 120 G HA3 0.511 4.469 3.960 -0.003 0.000 0.270 120 G C 0.382 175.267 174.900 -0.023 0.000 1.211 120 G CA 0.209 45.306 45.100 -0.005 0.000 0.842 120 G HN 1.328 nan 8.290 nan 0.000 0.519 121 G N 1.123 109.901 108.800 -0.036 0.000 2.365 121 G HA2 0.378 4.337 3.960 -0.003 0.000 0.293 121 G HA3 0.378 4.337 3.960 -0.003 0.000 0.293 121 G C 0.861 175.733 174.900 -0.047 0.000 1.128 121 G CA -0.476 44.596 45.100 -0.047 0.000 0.971 121 G HN 0.527 nan 8.290 nan 0.000 0.422 122 L N 2.510 123.708 121.223 -0.042 0.000 2.130 122 L HA 0.082 4.421 4.340 -0.003 0.000 0.200 122 L C 1.652 178.502 176.870 -0.033 0.000 1.075 122 L CA -0.100 54.719 54.840 -0.035 0.000 0.768 122 L CB -0.274 41.766 42.059 -0.032 0.000 0.933 122 L HN 0.452 nan 8.230 nan 0.000 0.451 123 N N 1.454 120.134 118.700 -0.034 0.000 2.359 123 N HA -0.123 4.616 4.740 -0.003 0.000 0.261 123 N C 0.727 176.211 175.510 -0.044 0.000 1.267 123 N CA 0.341 53.373 53.050 -0.032 0.000 0.864 123 N CB 0.749 39.217 38.487 -0.032 0.000 1.063 123 N HN 0.077 nan 8.380 nan 0.000 0.474 124 R N 1.769 122.251 120.500 -0.030 0.000 2.316 124 R HA -0.039 4.299 4.340 -0.003 0.000 0.202 124 R C 1.521 177.801 176.300 -0.034 0.000 1.029 124 R CA 0.644 56.726 56.100 -0.031 0.000 1.018 124 R CB -0.475 29.814 30.300 -0.019 0.000 0.888 124 R HN 0.712 nan 8.270 nan 0.000 0.471 125 S N -0.436 115.242 115.700 -0.037 0.000 2.528 125 S HA 0.117 4.585 4.470 -0.003 0.000 0.219 125 S C 1.068 175.615 174.600 -0.089 0.000 0.985 125 S CA -0.245 57.937 58.200 -0.030 0.000 0.914 125 S CB -0.064 63.144 63.200 0.012 0.000 0.776 125 S HN 0.076 nan 8.310 nan 0.000 0.526 126 L N 1.910 123.043 121.223 -0.150 0.000 2.461 126 L HA 0.313 4.651 4.340 -0.003 0.000 0.272 126 L C 0.322 177.106 176.870 -0.144 0.000 1.197 126 L CA 0.073 54.770 54.840 -0.240 0.000 0.836 126 L CB 0.418 42.349 42.059 -0.212 0.000 1.105 126 L HN 0.164 nan 8.230 nan 0.000 0.477 127 K N 2.057 122.372 120.400 -0.142 0.000 2.267 127 K HA 0.421 4.739 4.320 -0.003 0.000 0.246 127 K C -0.955 175.585 176.600 -0.100 0.000 0.954 127 K CA -1.269 54.964 56.287 -0.090 0.000 0.824 127 K CB 1.925 34.392 32.500 -0.056 0.000 1.167 127 K HN 0.169 nan 8.250 nan 0.000 0.431 128 L N 1.766 122.938 121.223 -0.085 0.000 2.640 128 L HA -0.065 4.274 4.340 -0.003 0.000 0.280 128 L C 1.308 178.109 176.870 -0.117 0.000 1.229 128 L CA 2.124 56.910 54.840 -0.089 0.000 0.919 128 L CB -0.490 41.524 42.059 -0.075 0.000 1.168 128 L HN 1.027 nan 8.230 nan 0.000 0.496 129 G N 2.201 110.917 108.800 -0.140 0.000 2.176 129 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.253 129 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.253 129 G C 0.305 174.969 174.900 -0.395 0.000 0.979 129 G CA 0.124 45.088 45.100 -0.227 0.000 0.641 129 G HN 0.611 nan 8.290 nan 0.000 0.530 130 D N -0.020 120.226 120.400 -0.258 0.000 2.400 130 D HA 0.442 5.081 4.640 -0.003 0.000 0.238 130 D C 0.470 176.645 176.300 -0.209 0.000 1.157 130 D CA 0.325 54.195 54.000 -0.218 0.000 0.889 130 D CB 0.183 40.915 40.800 -0.113 0.000 1.199 130 D HN 0.199 nan 8.370 nan 0.000 0.436 131 F N 0.516 120.585 119.950 0.199 0.000 2.404 131 F HA 0.306 4.831 4.527 -0.002 0.000 0.354 131 F C 0.322 176.301 175.800 0.298 0.000 1.122 131 F CA -0.944 57.222 58.000 0.276 0.000 1.080 131 F CB 1.196 40.407 39.000 0.352 0.000 1.131 131 F HN -0.121 nan 8.300 nan 0.000 0.471 132 V N 5.884 126.046 119.914 0.413 0.000 2.293 132 V HA 0.251 4.370 4.120 -0.003 0.000 0.275 132 V C 0.308 176.551 176.094 0.247 0.000 1.021 132 V CA -0.720 61.760 62.300 0.300 0.000 0.815 132 V CB 0.776 32.706 31.823 0.177 0.000 1.025 132 V HN 0.581 nan 8.190 nan 0.000 0.448 133 I N 5.290 126.025 120.570 0.274 0.000 2.668 133 I HA 0.014 4.183 4.170 -0.003 0.000 0.285 133 I C 0.029 176.130 176.117 -0.027 0.000 1.168 133 I CA -0.101 61.263 61.300 0.106 0.000 1.424 133 I CB 0.639 38.782 38.000 0.239 0.000 1.377 133 I HN 0.365 nan 8.210 nan 0.000 0.560 134 L N 8.277 129.359 121.223 -0.236 0.000 2.410 134 L HA 0.038 4.377 4.340 -0.003 0.000 0.273 134 L C 1.306 177.914 176.870 -0.436 0.000 1.144 134 L CA 0.629 55.192 54.840 -0.462 0.000 0.863 134 L CB 0.340 41.803 42.059 -0.993 0.000 1.140 134 L HN 0.600 nan 8.230 nan 0.000 0.463 135 K N -0.007 120.250 120.400 -0.239 0.000 2.360 135 K HA 0.339 4.658 4.320 -0.003 0.000 0.196 135 K C -0.048 176.576 176.600 0.040 0.000 1.049 135 K CA -0.189 56.081 56.287 -0.028 0.000 1.049 135 K CB 0.789 33.318 32.500 0.048 0.000 0.881 135 K HN 0.458 nan 8.250 nan 0.000 0.542 136 D N 0.050 120.378 120.400 -0.120 0.000 2.692 136 D HA 0.217 4.856 4.640 -0.003 0.000 0.290 136 D C -1.733 174.596 176.300 0.049 0.000 1.281 136 D CA -0.536 53.495 54.000 0.052 0.000 0.804 136 D CB 1.529 42.360 40.800 0.053 0.000 1.331 136 D HN 0.306 nan 8.370 nan 0.000 0.432 137 H N -1.470 117.736 119.070 0.225 0.000 2.990 137 H HA 0.746 5.300 4.556 -0.002 0.000 0.343 137 H C -1.171 174.282 175.328 0.209 0.000 1.270 137 H CA -0.828 55.355 56.048 0.225 0.000 1.118 137 H CB 0.744 30.688 29.762 0.302 0.000 1.861 137 H HN 0.233 nan 8.280 nan 0.000 0.544 138 I N 2.063 122.922 120.570 0.481 0.000 2.410 138 I HA 0.136 4.304 4.170 -0.003 0.000 0.286 138 I C -1.175 175.189 176.117 0.411 0.000 1.009 138 I CA -0.599 60.931 61.300 0.384 0.000 1.111 138 I CB 1.529 39.652 38.000 0.206 0.000 1.262 138 I HN 0.641 nan 8.210 nan 0.000 0.443 139 Y N 7.251 127.706 120.300 0.258 0.000 2.802 139 Y HA 0.294 4.842 4.550 -0.003 0.000 0.330 139 Y C 0.972 176.926 175.900 0.090 0.000 1.193 139 Y CA -0.695 57.473 58.100 0.113 0.000 1.427 139 Y CB 0.588 39.099 38.460 0.085 0.000 1.357 139 Y HN 0.651 nan 8.280 nan 0.000 0.501 140 L N 4.931 126.268 121.223 0.189 0.000 2.012 140 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 140 L C -0.707 176.112 176.870 -0.086 0.000 1.073 140 L CA 1.249 56.118 54.840 0.048 0.000 0.748 140 L CB -1.733 40.359 42.059 0.055 0.000 0.891 140 L HN 0.466 nan 8.230 nan 0.000 0.431 141 P HA -0.136 nan 4.420 nan 0.000 0.218 141 P C 1.555 178.543 177.300 -0.521 0.000 1.148 141 P CA 1.692 64.640 63.100 -0.254 0.000 0.822 141 P CB -0.174 31.438 31.700 -0.147 0.000 0.784 142 G N -0.320 107.803 108.800 -1.128 0.000 2.402 142 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.216 142 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.216 142 G C 1.461 176.170 174.900 -0.319 0.000 1.162 142 G CA 0.396 44.916 45.100 -0.968 0.000 0.777 142 G HN 0.222 nan 8.290 nan 0.000 0.539 143 L N 0.900 122.010 121.223 -0.189 0.000 2.141 143 L HA 0.095 4.433 4.340 -0.003 0.000 0.209 143 L C 2.487 179.319 176.870 -0.063 0.000 1.094 143 L CA 0.345 55.151 54.840 -0.057 0.000 0.763 143 L CB -0.846 41.212 42.059 -0.002 0.000 0.908 143 L HN 0.308 nan 8.230 nan 0.000 0.437 144 G N -0.306 108.437 108.800 -0.095 0.000 2.441 144 G HA2 0.104 4.063 3.960 -0.003 0.000 0.258 144 G HA3 0.104 4.063 3.960 -0.003 0.000 0.258 144 G C 0.355 175.207 174.900 -0.081 0.000 1.487 144 G CA -0.459 44.597 45.100 -0.072 0.000 1.058 144 G HN 0.139 nan 8.290 nan 0.000 0.552 145 L N 0.125 121.307 121.223 -0.068 0.000 2.984 145 L HA 0.284 4.622 4.340 -0.003 0.000 0.246 145 L C 0.705 177.531 176.870 -0.074 0.000 1.268 145 L CA 0.027 54.832 54.840 -0.058 0.000 1.054 145 L CB -0.041 41.998 42.059 -0.032 0.000 1.393 145 L HN 0.426 nan 8.230 nan 0.000 0.532 146 N N -0.441 118.186 118.700 -0.122 0.000 2.338 146 N HA 0.059 4.798 4.740 -0.003 0.000 0.251 146 N C 0.151 175.554 175.510 -0.178 0.000 1.199 146 N CA -0.239 52.741 53.050 -0.116 0.000 0.879 146 N CB 0.363 38.796 38.487 -0.089 0.000 1.159 146 N HN 0.177 nan 8.380 nan 0.000 0.514 147 N N 1.753 120.328 118.700 -0.208 0.000 2.458 147 N HA -0.020 4.718 4.740 -0.003 0.000 0.258 147 N C 1.088 176.615 175.510 0.029 0.000 1.219 147 N CA 0.170 53.131 53.050 -0.148 0.000 0.902 147 N CB 0.814 39.268 38.487 -0.054 0.000 1.076 147 N HN 0.285 nan 8.380 nan 0.000 0.455 148 I N 3.862 124.536 120.570 0.173 0.000 2.530 148 I HA -0.226 3.942 4.170 -0.003 0.000 0.257 148 I C 1.411 177.512 176.117 -0.026 0.000 1.179 148 I CA 1.084 62.425 61.300 0.068 0.000 1.440 148 I CB 0.239 38.278 38.000 0.065 0.000 1.087 148 I HN 0.597 nan 8.210 nan 0.000 0.440 149 L N 0.223 121.430 121.223 -0.028 0.000 2.591 149 L HA 0.090 4.428 4.340 -0.003 0.000 0.228 149 L C 0.661 177.476 176.870 -0.092 0.000 1.133 149 L CA -0.370 54.400 54.840 -0.118 0.000 0.880 149 L CB 0.006 41.971 42.059 -0.156 0.000 1.033 149 L HN -0.071 nan 8.230 nan 0.000 0.450 150 V N 1.034 120.917 119.914 -0.053 0.000 2.694 150 V HA 0.385 4.503 4.120 -0.003 0.000 0.306 150 V C 0.856 176.916 176.094 -0.055 0.000 1.054 150 V CA 0.798 63.070 62.300 -0.046 0.000 1.161 150 V CB 0.057 31.859 31.823 -0.035 0.000 0.916 150 V HN 0.545 nan 8.190 nan 0.000 0.490 151 G N 5.852 114.621 108.800 -0.051 0.000 2.408 151 G HA2 0.010 3.969 3.960 -0.003 0.000 0.682 151 G HA3 0.010 3.969 3.960 -0.003 0.000 0.682 151 G C -3.083 171.783 174.900 -0.057 0.000 1.303 151 G CA -1.002 44.068 45.100 -0.049 0.000 0.966 151 G HN 0.668 nan 8.290 nan 0.000 0.560 152 P HA 0.210 nan 4.420 nan 0.000 0.264 152 P C 0.038 177.308 177.300 -0.050 0.000 1.183 152 P CA -0.010 63.064 63.100 -0.043 0.000 0.763 152 P CB 0.359 32.043 31.700 -0.027 0.000 0.807 153 N N 2.556 121.223 118.700 -0.055 0.000 2.520 153 N HA 0.001 4.740 4.740 -0.003 0.000 0.273 153 N C -0.307 175.223 175.510 0.033 0.000 1.155 153 N CA -0.046 52.985 53.050 -0.031 0.000 0.967 153 N CB 0.251 38.712 38.487 -0.043 0.000 1.092 153 N HN 0.152 nan 8.380 nan 0.000 0.457 154 Q N 2.733 122.595 119.800 0.103 0.000 2.472 154 Q HA 0.064 4.403 4.340 -0.003 0.000 0.227 154 Q C 0.350 176.469 176.000 0.198 0.000 1.156 154 Q CA -0.159 55.752 55.803 0.179 0.000 0.924 154 Q CB 0.757 29.685 28.738 0.317 0.000 1.354 154 Q HN 0.661 nan 8.270 nan 0.000 0.525 155 E N 1.510 121.754 120.200 0.073 0.000 2.160 155 E HA -0.177 4.171 4.350 -0.003 0.000 0.195 155 E C 1.493 178.061 176.600 -0.054 0.000 0.991 155 E CA 1.129 57.539 56.400 0.017 0.000 0.810 155 E CB 0.042 29.733 29.700 -0.015 0.000 0.742 155 E HN 0.610 nan 8.360 nan 0.000 0.466 156 A N 0.104 122.849 122.820 -0.126 0.000 2.032 156 A HA -0.173 4.145 4.320 -0.003 0.000 0.221 156 A C 1.735 179.013 177.584 -0.511 0.000 1.165 156 A CA 1.327 53.147 52.037 -0.361 0.000 0.645 156 A CB -0.499 18.178 19.000 -0.539 0.000 0.807 156 A HN 0.182 nan 8.150 nan 0.000 0.453 157 F N -1.857 118.084 119.950 -0.015 0.000 2.602 157 F HA 0.439 4.965 4.527 -0.002 0.000 0.284 157 F C 1.368 177.013 175.800 -0.259 0.000 1.111 157 F CA 0.590 58.564 58.000 -0.043 0.000 1.405 157 F CB 0.279 39.325 39.000 0.076 0.000 1.121 157 F HN 0.363 nan 8.300 nan 0.000 0.603 158 G N -1.110 107.540 108.800 -0.250 0.000 2.441 158 G HA2 0.365 4.324 3.960 -0.003 0.000 0.294 158 G HA3 0.365 4.324 3.960 -0.003 0.000 0.294 158 G C -1.363 173.325 174.900 -0.354 0.000 1.393 158 G CA -0.618 43.998 45.100 -0.806 0.000 0.796 158 G HN -0.173 nan 8.290 nan 0.000 0.494 159 T N -1.147 113.266 114.554 -0.235 0.000 2.849 159 T HA 0.353 4.701 4.350 -0.003 0.000 0.284 159 T C 1.792 176.551 174.700 0.098 0.000 1.004 159 T CA 0.014 62.109 62.100 -0.009 0.000 1.021 159 T CB 1.166 70.041 68.868 0.012 0.000 1.013 159 T HN 0.665 nan 8.240 nan 0.000 0.527 160 R N 1.359 121.826 120.500 -0.056 0.000 2.081 160 R HA 0.048 4.386 4.340 -0.003 0.000 0.235 160 R C -0.030 175.988 176.300 -0.470 0.000 1.131 160 R CA 1.717 57.616 56.100 -0.336 0.000 0.960 160 R CB -0.309 29.618 30.300 -0.622 0.000 0.856 160 R HN 0.552 nan 8.270 nan 0.000 0.436 161 F N 2.733 122.739 119.950 0.092 0.000 2.366 161 F HA 0.423 4.948 4.527 -0.003 0.000 0.357 161 F C -1.996 173.858 175.800 0.089 0.000 1.107 161 F CA -2.930 55.119 58.000 0.080 0.000 1.208 161 F CB 1.026 40.059 39.000 0.054 0.000 1.464 161 F HN 0.000 nan 8.300 nan 0.000 0.501 162 P HA 0.254 nan 4.420 nan 0.000 0.271 162 P C -0.322 177.074 177.300 0.160 0.000 1.216 162 P CA -0.051 63.163 63.100 0.191 0.000 0.771 162 P CB 1.352 33.194 31.700 0.236 0.000 0.864 163 A N 3.404 126.291 122.820 0.112 0.000 2.322 163 A HA 0.416 4.734 4.320 -0.003 0.000 0.269 163 A C 0.566 178.185 177.584 0.059 0.000 1.094 163 A CA -0.538 51.548 52.037 0.082 0.000 0.807 163 A CB 0.079 19.113 19.000 0.056 0.000 1.047 163 A HN 0.620 nan 8.150 nan 0.000 0.487 164 L N 2.241 123.488 121.223 0.040 0.000 3.209 164 L HA 0.113 4.452 4.340 -0.003 0.000 0.279 164 L C 1.932 178.785 176.870 -0.028 0.000 1.301 164 L CA 0.303 55.141 54.840 -0.003 0.000 1.004 164 L CB 0.224 42.284 42.059 0.001 0.000 1.402 164 L HN 0.931 nan 8.230 nan 0.000 0.577 165 S N 1.549 117.246 115.700 -0.004 0.000 2.369 165 S HA -0.237 4.232 4.470 -0.003 0.000 0.225 165 S C 1.272 175.873 174.600 0.002 0.000 1.043 165 S CA 2.255 60.456 58.200 0.002 0.000 1.074 165 S CB -0.054 63.152 63.200 0.010 0.000 0.962 165 S HN 0.604 nan 8.310 nan 0.000 0.433 166 N N 0.045 118.740 118.700 -0.008 0.000 2.660 166 N HA 0.547 5.286 4.740 -0.003 0.000 0.316 166 N C 0.475 175.957 175.510 -0.047 0.000 1.774 166 N CA 0.458 53.510 53.050 0.002 0.000 0.946 166 N CB 0.483 38.975 38.487 0.010 0.000 1.322 166 N HN 0.343 nan 8.380 nan 0.000 0.492 167 A N -0.057 122.692 122.820 -0.119 0.000 1.908 167 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 167 A C 0.122 177.407 177.584 -0.499 0.000 1.181 167 A CA 1.126 52.967 52.037 -0.325 0.000 0.627 167 A CB -0.547 18.175 19.000 -0.463 0.000 0.818 167 A HN 0.475 nan 8.150 nan 0.000 0.445 168 Y N 0.816 121.121 120.300 0.009 0.000 2.751 168 Y HA 0.340 4.888 4.550 -0.002 0.000 0.333 168 Y C 0.010 175.936 175.900 0.044 0.000 1.122 168 Y CA -1.328 56.785 58.100 0.023 0.000 1.367 168 Y CB -0.235 38.232 38.460 0.012 0.000 1.242 168 Y HN 0.297 nan 8.280 nan 0.000 0.505 169 D N 2.713 123.173 120.400 0.101 0.000 2.662 169 D HA -0.122 4.516 4.640 -0.003 0.000 0.233 169 D C 1.511 177.876 176.300 0.108 0.000 1.129 169 D CA 0.402 54.448 54.000 0.076 0.000 0.851 169 D CB 0.866 41.696 40.800 0.051 0.000 1.152 169 D HN 0.669 nan 8.370 nan 0.000 0.507 170 R N 2.642 123.191 120.500 0.081 0.000 2.115 170 R HA -0.137 4.202 4.340 -0.003 0.000 0.230 170 R C 0.792 177.129 176.300 0.062 0.000 1.111 170 R CA 1.029 57.178 56.100 0.082 0.000 0.976 170 R CB -0.110 30.228 30.300 0.063 0.000 0.870 170 R HN 0.379 nan 8.270 nan 0.000 0.445 171 D N 1.393 121.815 120.400 0.037 0.000 2.117 171 D HA -0.067 4.571 4.640 -0.003 0.000 0.198 171 D C 2.139 178.434 176.300 -0.009 0.000 0.982 171 D CA 1.052 55.058 54.000 0.011 0.000 0.828 171 D CB -0.095 40.703 40.800 -0.003 0.000 0.967 171 D HN 0.244 nan 8.370 nan 0.000 0.464 172 L N 0.297 121.520 121.223 -0.001 0.000 2.093 172 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 172 L C 2.561 179.410 176.870 -0.036 0.000 1.085 172 L CA 0.938 55.737 54.840 -0.068 0.000 0.755 172 L CB -0.256 41.789 42.059 -0.023 0.000 0.904 172 L HN -0.063 nan 8.230 nan 0.000 0.435 173 R N 0.336 120.919 120.500 0.138 0.000 2.081 173 R HA -0.206 4.132 4.340 -0.003 0.000 0.235 173 R C 2.351 178.724 176.300 0.122 0.000 1.131 173 R CA 1.570 57.801 56.100 0.217 0.000 0.960 173 R CB -0.267 30.160 30.300 0.212 0.000 0.856 173 R HN 0.254 nan 8.270 nan 0.000 0.436 174 K N 0.790 121.230 120.400 0.065 0.000 2.057 174 K HA -0.166 4.152 4.320 -0.003 0.000 0.207 174 K C 2.028 178.635 176.600 0.011 0.000 1.049 174 K CA 1.163 57.474 56.287 0.041 0.000 0.931 174 K CB -0.102 32.412 32.500 0.024 0.000 0.714 174 K HN 0.050 nan 8.250 nan 0.000 0.440 175 L N 0.928 122.127 121.223 -0.040 0.000 2.056 175 L HA -0.043 4.296 4.340 -0.003 0.000 0.207 175 L C 2.215 179.035 176.870 -0.082 0.000 1.078 175 L CA 2.051 56.840 54.840 -0.084 0.000 0.749 175 L CB -0.714 41.254 42.059 -0.152 0.000 0.901 175 L HN 0.223 nan 8.230 nan 0.000 0.433 176 A N -1.017 121.717 122.820 -0.143 0.000 1.902 176 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 176 A C 2.264 180.066 177.584 0.363 0.000 1.181 176 A CA 2.029 54.035 52.037 -0.051 0.000 0.623 176 A CB -1.138 17.704 19.000 -0.264 0.000 0.818 176 A HN 0.314 nan 8.150 nan 0.000 0.443 177 V N -0.131 119.928 119.914 0.241 0.000 2.295 177 V HA -0.281 3.838 4.120 -0.003 0.000 0.246 177 V C 2.763 178.883 176.094 0.044 0.000 1.049 177 V CA 2.386 64.785 62.300 0.166 0.000 1.024 177 V CB -0.742 31.150 31.823 0.114 0.000 0.648 177 V HN 0.714 nan 8.190 nan 0.000 0.447 178 Q N 0.184 120.000 119.800 0.027 0.000 2.096 178 Q HA -0.173 4.165 4.340 -0.003 0.000 0.204 178 Q C 2.040 178.016 176.000 -0.040 0.000 0.982 178 Q CA 2.286 58.078 55.803 -0.018 0.000 0.850 178 Q CB -0.667 28.062 28.738 -0.016 0.000 0.901 178 Q HN 0.447 nan 8.270 nan 0.000 0.422 179 V N 0.614 120.538 119.914 0.017 0.000 2.358 179 V HA -0.244 3.875 4.120 -0.003 0.000 0.246 179 V C 2.274 178.277 176.094 -0.153 0.000 1.047 179 V CA 1.666 63.985 62.300 0.032 0.000 1.035 179 V CB -1.259 30.662 31.823 0.164 0.000 0.658 179 V HN 0.521 nan 8.190 nan 0.000 0.452 180 A N -0.399 122.248 122.820 -0.288 0.000 1.883 180 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 180 A C 2.213 179.279 177.584 -0.864 0.000 1.186 180 A CA 1.759 53.083 52.037 -1.189 0.000 0.624 180 A CB -0.455 17.988 19.000 -0.928 0.000 0.822 180 A HN 0.523 nan 8.150 nan 0.000 0.444 181 E N 0.087 120.047 120.200 -0.400 0.000 2.038 181 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 181 E C 1.911 178.382 176.600 -0.216 0.000 1.000 181 E CA 1.607 57.853 56.400 -0.256 0.000 0.803 181 E CB -0.511 29.106 29.700 -0.139 0.000 0.750 181 E HN 0.784 nan 8.360 nan 0.000 0.448 182 E N 0.362 120.460 120.200 -0.170 0.000 2.209 182 E HA -0.154 4.194 4.350 -0.003 0.000 0.196 182 E C 1.113 177.655 176.600 -0.097 0.000 0.993 182 E CA 0.905 57.244 56.400 -0.102 0.000 0.819 182 E CB -0.180 29.484 29.700 -0.061 0.000 0.745 182 E HN 0.215 nan 8.360 nan 0.000 0.477 183 N N -1.082 117.511 118.700 -0.179 0.000 2.235 183 N HA 0.122 4.861 4.740 -0.003 0.000 0.209 183 N C 0.374 175.872 175.510 -0.020 0.000 1.122 183 N CA 0.438 53.451 53.050 -0.062 0.000 0.845 183 N CB 1.520 40.049 38.487 0.071 0.000 1.004 183 N HN 0.181 nan 8.380 nan 0.000 0.499 184 G N 0.914 109.636 108.800 -0.130 0.000 2.143 184 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.249 184 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.249 184 G C 0.246 175.175 174.900 0.048 0.000 0.981 184 G CA 0.479 45.564 45.100 -0.025 0.000 0.665 184 G HN 0.490 nan 8.290 nan 0.000 0.528 185 F N -1.255 118.656 119.950 -0.066 0.000 2.814 185 F HA 0.590 5.115 4.527 -0.002 0.000 0.326 185 F C 1.427 177.158 175.800 -0.116 0.000 1.159 185 F CA -0.153 57.800 58.000 -0.079 0.000 1.234 185 F CB -0.178 38.785 39.000 -0.063 0.000 1.016 185 F HN 0.077 nan 8.300 nan 0.000 0.510 186 G N 2.097 110.724 108.800 -0.289 0.000 2.485 186 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.221 186 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.221 186 G C 1.564 176.394 174.900 -0.117 0.000 1.115 186 G CA 1.202 46.165 45.100 -0.228 0.000 0.751 186 G HN 0.573 nan 8.290 nan 0.000 0.567 187 N N 0.863 119.525 118.700 -0.062 0.000 2.381 187 N HA -0.050 4.689 4.740 -0.003 0.000 0.182 187 N C 1.991 177.483 175.510 -0.029 0.000 1.025 187 N CA 0.724 53.741 53.050 -0.054 0.000 0.888 187 N CB -0.382 38.096 38.487 -0.014 0.000 0.965 187 N HN 0.393 nan 8.380 nan 0.000 0.438 188 L N 0.659 121.909 121.223 0.044 0.000 2.418 188 L HA 0.164 4.503 4.340 -0.003 0.000 0.218 188 L C 0.370 177.350 176.870 0.183 0.000 1.125 188 L CA 0.073 54.961 54.840 0.081 0.000 0.835 188 L CB 0.159 42.241 42.059 0.040 0.000 0.953 188 L HN -0.072 nan 8.230 nan 0.000 0.454 189 V N 0.556 120.525 119.914 0.092 0.000 2.407 189 V HA 0.252 4.370 4.120 -0.003 0.000 0.278 189 V C -0.057 176.036 176.094 -0.003 0.000 1.037 189 V CA -0.468 61.934 62.300 0.170 0.000 0.900 189 V CB 0.892 32.757 31.823 0.069 0.000 0.983 189 V HN 0.169 nan 8.190 nan 0.000 0.459 190 H N 3.381 122.565 119.070 0.190 0.000 2.864 190 H HA 0.603 5.158 4.556 -0.002 0.000 0.354 190 H C -1.037 174.389 175.328 0.163 0.000 1.208 190 H CA -0.877 55.254 56.048 0.140 0.000 1.191 190 H CB 2.516 32.340 29.762 0.103 0.000 1.889 190 H HN 0.551 nan 8.280 nan 0.000 0.574 191 Q N 0.207 120.156 119.800 0.248 0.000 2.375 191 Q HA 0.585 4.923 4.340 -0.003 0.000 0.271 191 Q C -0.605 175.474 176.000 0.133 0.000 1.074 191 Q CA -1.009 54.898 55.803 0.173 0.000 0.808 191 Q CB 3.339 32.158 28.738 0.136 0.000 1.327 191 Q HN 0.867 nan 8.270 nan 0.000 0.441 192 G N 0.037 108.888 108.800 0.084 0.000 2.608 192 G HA2 0.489 4.447 3.960 -0.003 0.000 0.291 192 G HA3 0.489 4.447 3.960 -0.003 0.000 0.291 192 G C -1.568 173.351 174.900 0.033 0.000 1.425 192 G CA -0.483 44.656 45.100 0.066 0.000 0.787 192 G HN 0.330 nan 8.290 nan 0.000 0.484 193 V N 0.849 120.793 119.914 0.051 0.000 2.383 193 V HA 0.388 4.506 4.120 -0.003 0.000 0.275 193 V C -0.756 175.405 176.094 0.113 0.000 1.036 193 V CA -0.581 61.759 62.300 0.068 0.000 0.889 193 V CB 0.931 32.795 31.823 0.068 0.000 0.985 193 V HN 0.650 nan 8.190 nan 0.000 0.459 194 Y N 5.279 125.579 120.300 0.000 0.000 2.320 194 Y HA 0.635 5.184 4.550 -0.002 0.000 0.334 194 Y C -0.264 175.690 175.900 0.090 0.000 1.055 194 Y CA -0.482 57.634 58.100 0.027 0.000 1.143 194 Y CB 1.687 40.138 38.460 -0.015 0.000 1.193 194 Y HN 0.448 nan 8.280 nan 0.000 0.477 195 V N 8.798 128.564 119.914 -0.247 0.000 2.513 195 V HA 0.429 4.548 4.120 -0.003 0.000 0.299 195 V C -0.696 175.213 176.094 -0.309 0.000 1.035 195 V CA -0.955 61.281 62.300 -0.107 0.000 0.889 195 V CB 1.506 33.301 31.823 -0.046 0.000 0.988 195 V HN 0.958 nan 8.190 nan 0.000 0.440 196 M N 6.294 125.910 119.600 0.027 0.000 2.113 196 M HA 0.448 4.926 4.480 -0.003 0.000 0.352 196 M C -0.507 175.842 176.300 0.082 0.000 1.170 196 M CA -0.327 55.036 55.300 0.105 0.000 1.053 196 M CB 0.672 33.466 32.600 0.323 0.000 1.601 196 M HN 0.832 nan 8.290 nan 0.000 0.459 197 N N 3.662 122.382 118.700 0.034 0.000 2.422 197 N HA 0.332 5.071 4.740 -0.003 0.000 0.266 197 N C 0.949 176.510 175.510 0.085 0.000 1.007 197 N CA 0.121 53.195 53.050 0.040 0.000 0.941 197 N CB 1.540 40.026 38.487 -0.002 0.000 1.115 197 N HN 0.799 nan 8.380 nan 0.000 0.492 198 G N 2.545 111.402 108.800 0.094 0.000 2.503 198 G HA2 0.064 4.023 3.960 -0.003 0.000 0.221 198 G HA3 0.064 4.023 3.960 -0.003 0.000 0.221 198 G C 0.842 175.829 174.900 0.144 0.000 1.131 198 G CA 0.774 45.950 45.100 0.127 0.000 0.756 198 G HN 1.192 nan 8.290 nan 0.000 0.572 199 G N -0.189 108.640 108.800 0.048 0.000 2.693 199 G HA2 -0.098 3.861 3.960 -0.003 0.000 0.226 199 G HA3 -0.098 3.861 3.960 -0.003 0.000 0.226 199 G C -1.085 173.793 174.900 -0.038 0.000 1.354 199 G CA 0.191 45.260 45.100 -0.052 0.000 0.873 199 G HN 0.482 nan 8.290 nan 0.000 0.562 200 P HA 0.275 nan 4.420 nan 0.000 0.262 200 P C 0.579 177.613 177.300 -0.443 0.000 1.304 200 P CA 0.095 62.920 63.100 -0.459 0.000 0.859 200 P CB -0.073 31.311 31.700 -0.527 0.000 1.310 201 C N 0.888 120.031 119.300 -0.261 0.000 2.653 201 C HA 0.146 4.604 4.460 -0.003 0.000 0.421 201 C C 1.155 176.001 174.990 -0.239 0.000 1.334 201 C CA -0.262 58.628 59.018 -0.213 0.000 1.885 201 C CB -1.417 26.271 27.740 -0.088 0.000 2.645 201 C HN 0.248 nan 8.230 nan 0.000 0.601 202 Y N 0.961 121.212 120.300 -0.082 0.000 2.459 202 Y HA 0.135 4.682 4.550 -0.005 0.000 0.349 202 Y C 1.043 176.913 175.900 -0.050 0.000 1.266 202 Y CA 0.149 58.211 58.100 -0.064 0.000 1.483 202 Y CB 0.461 38.890 38.460 -0.052 0.000 1.362 202 Y HN 0.599 nan 8.280 nan 0.000 0.628 203 E N 0.277 120.563 120.200 0.142 0.000 2.354 203 E HA 0.148 4.496 4.350 -0.003 0.000 0.269 203 E C -0.046 176.583 176.600 0.048 0.000 1.036 203 E CA -0.418 56.017 56.400 0.058 0.000 0.876 203 E CB 0.441 30.161 29.700 0.032 0.000 1.009 203 E HN 0.519 nan 8.360 nan 0.000 0.416 204 T N -0.323 114.247 114.554 0.025 0.000 2.813 204 T HA 0.144 4.492 4.350 -0.003 0.000 0.297 204 T C -1.779 172.924 174.700 0.005 0.000 1.036 204 T CA -1.499 60.609 62.100 0.015 0.000 1.044 204 T CB 0.758 69.631 68.868 0.008 0.000 0.993 204 T HN 0.129 nan 8.240 nan 0.000 0.535 205 P HA -0.015 nan 4.420 nan 0.000 0.216 205 P C 1.662 178.959 177.300 -0.005 0.000 1.150 205 P CA 1.488 64.584 63.100 -0.007 0.000 0.837 205 P CB -0.323 31.371 31.700 -0.010 0.000 0.786 206 A N -0.102 122.716 122.820 -0.003 0.000 1.902 206 A HA -0.234 4.085 4.320 -0.003 0.000 0.217 206 A C 2.147 179.731 177.584 -0.001 0.000 1.181 206 A CA 1.705 53.740 52.037 -0.002 0.000 0.623 206 A CB -1.224 17.775 19.000 -0.001 0.000 0.818 206 A HN 0.164 nan 8.150 nan 0.000 0.443 207 E N -0.815 119.385 120.200 0.000 0.000 2.051 207 E HA -0.190 4.158 4.350 -0.003 0.000 0.192 207 E C 2.088 178.686 176.600 -0.002 0.000 0.991 207 E CA 1.388 57.788 56.400 0.001 0.000 0.799 207 E CB -0.384 29.318 29.700 0.003 0.000 0.748 207 E HN 0.676 nan 8.360 nan 0.000 0.449 208 C N 0.399 119.697 119.300 -0.004 0.000 2.413 208 C HA -0.131 4.327 4.460 -0.003 0.000 0.276 208 C C 2.857 177.841 174.990 -0.010 0.000 1.248 208 C CA 1.206 60.218 59.018 -0.009 0.000 1.742 208 C CB -0.980 26.753 27.740 -0.012 0.000 2.017 208 C HN 0.521 nan 8.230 nan 0.000 0.481 209 T N 0.781 115.331 114.554 -0.007 0.000 2.746 209 T HA -0.238 4.110 4.350 -0.003 0.000 0.267 209 T C 1.818 176.516 174.700 -0.003 0.000 1.039 209 T CA 1.770 63.867 62.100 -0.006 0.000 1.142 209 T CB -0.363 68.502 68.868 -0.005 0.000 0.866 209 T HN 0.613 nan 8.240 nan 0.000 0.444 210 M N 0.585 120.184 119.600 -0.001 0.000 2.086 210 M HA -0.066 4.412 4.480 -0.003 0.000 0.261 210 M C 1.991 178.293 176.300 0.003 0.000 1.067 210 M CA 1.708 57.009 55.300 0.002 0.000 1.116 210 M CB -0.308 32.294 32.600 0.003 0.000 1.348 210 M HN 0.219 nan 8.290 nan 0.000 0.407 211 L N 0.150 121.373 121.223 -0.000 0.000 2.056 211 L HA -0.210 4.129 4.340 -0.003 0.000 0.207 211 L C 2.511 179.380 176.870 -0.001 0.000 1.078 211 L CA 0.631 55.470 54.840 -0.001 0.000 0.749 211 L CB -0.849 41.202 42.059 -0.013 0.000 0.901 211 L HN 0.391 nan 8.230 nan 0.000 0.433 212 L N 0.302 121.522 121.223 -0.005 0.000 2.042 212 L HA -0.200 4.139 4.340 -0.003 0.000 0.210 212 L C 2.135 179.007 176.870 0.004 0.000 1.076 212 L CA 1.835 56.673 54.840 -0.003 0.000 0.749 212 L CB -0.744 41.310 42.059 -0.007 0.000 0.893 212 L HN 0.251 nan 8.230 nan 0.000 0.432 213 N N -0.884 117.819 118.700 0.005 0.000 2.459 213 N HA -0.072 4.667 4.740 -0.003 0.000 0.181 213 N C 1.466 176.984 175.510 0.013 0.000 1.046 213 N CA 0.944 53.999 53.050 0.008 0.000 0.904 213 N CB -0.171 38.320 38.487 0.006 0.000 0.964 213 N HN 0.414 nan 8.380 nan 0.000 0.444 214 M N -0.849 118.760 119.600 0.015 0.000 2.618 214 M HA 0.170 4.648 4.480 -0.003 0.000 0.240 214 M C 0.783 177.100 176.300 0.028 0.000 1.123 214 M CA 0.316 55.629 55.300 0.023 0.000 1.060 214 M CB -0.316 32.299 32.600 0.026 0.000 1.535 214 M HN 0.206 nan 8.290 nan 0.000 0.507 215 G N 0.855 109.669 108.800 0.023 0.000 2.130 215 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.216 215 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.216 215 G C -0.079 174.839 174.900 0.030 0.000 0.999 215 G CA -0.386 44.730 45.100 0.027 0.000 0.686 215 G HN 0.476 nan 8.290 nan 0.000 0.515 216 C N 0.858 120.171 119.300 0.021 0.000 2.452 216 C HA 0.557 5.016 4.460 -0.003 0.000 0.379 216 C C 1.356 176.349 174.990 0.004 0.000 1.275 216 C CA -0.338 58.689 59.018 0.015 0.000 2.056 216 C CB 1.069 28.807 27.740 -0.003 0.000 2.506 216 C HN 0.481 nan 8.230 nan 0.000 0.560 217 D N 0.521 120.927 120.400 0.010 0.000 2.323 217 D HA 0.071 4.709 4.640 -0.003 0.000 0.218 217 D C 0.501 176.793 176.300 -0.014 0.000 0.973 217 D CA 1.139 55.141 54.000 0.003 0.000 0.890 217 D CB 0.554 41.368 40.800 0.024 0.000 1.011 217 D HN 0.548 nan 8.370 nan 0.000 0.499 218 V N -1.558 118.344 119.914 -0.020 0.000 3.007 218 V HA 0.699 4.818 4.120 -0.003 0.000 0.311 218 V C -0.725 175.252 176.094 -0.195 0.000 1.120 218 V CA -1.015 61.256 62.300 -0.049 0.000 0.980 218 V CB 2.673 34.520 31.823 0.041 0.000 1.033 218 V HN -0.187 nan 8.190 nan 0.000 0.429 219 V N 2.164 121.949 119.914 -0.215 0.000 2.638 219 V HA 1.016 5.135 4.120 -0.003 0.000 0.306 219 V C 0.221 176.132 176.094 -0.305 0.000 1.052 219 V CA 0.825 62.922 62.300 -0.338 0.000 0.885 219 V CB 1.337 33.066 31.823 -0.157 0.000 0.999 219 V HN 1.674 nan 8.190 nan 0.000 0.424 220 G N 4.514 113.007 108.800 -0.511 0.000 2.866 220 G HA2 0.562 4.521 3.960 -0.003 0.000 0.289 220 G HA3 0.562 4.521 3.960 -0.003 0.000 0.289 220 G C -0.515 174.427 174.900 0.070 0.000 1.396 220 G CA -0.659 44.410 45.100 -0.052 0.000 0.848 220 G HN 0.681 nan 8.290 nan 0.000 0.515 221 M N 0.846 120.571 119.600 0.208 0.000 2.496 221 M HA 0.277 4.755 4.480 -0.003 0.000 0.330 221 M C 0.565 177.065 176.300 0.334 0.000 1.133 221 M CA -0.239 55.203 55.300 0.238 0.000 0.964 221 M CB 0.822 33.537 32.600 0.192 0.000 1.401 221 M HN 0.518 nan 8.290 nan 0.000 0.520 222 S N -2.140 113.788 115.700 0.381 0.000 2.806 222 S HA 0.740 5.209 4.470 -0.003 0.000 0.306 222 S C 0.540 175.244 174.600 0.173 0.000 1.167 222 S CA 0.228 58.630 58.200 0.336 0.000 0.847 222 S CB 2.180 65.617 63.200 0.393 0.000 1.216 222 S HN 0.247 nan 8.310 nan 0.000 0.532 223 T N 0.415 115.009 114.554 0.067 0.000 12.862 223 T HA -0.204 4.145 4.350 -0.003 0.000 0.413 223 T C 1.240 175.836 174.700 -0.173 0.000 1.489 223 T CA 1.248 63.293 62.100 -0.092 0.000 2.437 223 T CB -1.816 66.888 68.868 -0.272 0.000 2.763 223 T HN 0.659 nan 8.240 nan 0.000 0.666 224 I N 2.346 122.767 120.570 -0.248 0.000 2.151 224 I HA -0.094 4.074 4.170 -0.003 0.000 0.243 224 I C -0.452 175.344 176.117 -0.534 0.000 1.080 224 I CA 2.038 63.034 61.300 -0.506 0.000 1.339 224 I CB -2.755 34.766 38.000 -0.797 0.000 1.039 224 I HN 0.358 nan 8.210 nan 0.000 0.409 225 P HA -0.152 nan 4.420 nan 0.000 0.215 225 P C 1.606 178.809 177.300 -0.162 0.000 1.157 225 P CA 1.484 64.454 63.100 -0.216 0.000 0.868 225 P CB 0.003 31.683 31.700 -0.032 0.000 0.788 226 E N -0.685 119.437 120.200 -0.129 0.000 2.085 226 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 226 E C 2.022 178.557 176.600 -0.108 0.000 0.994 226 E CA 1.100 57.436 56.400 -0.106 0.000 0.801 226 E CB -1.078 28.578 29.700 -0.074 0.000 0.743 226 E HN -0.013 nan 8.360 nan 0.000 0.453 227 V N 0.322 120.159 119.914 -0.129 0.000 2.343 227 V HA -0.252 3.866 4.120 -0.003 0.000 0.247 227 V C 2.227 178.252 176.094 -0.115 0.000 1.051 227 V CA 1.415 63.639 62.300 -0.125 0.000 1.036 227 V CB -0.430 31.322 31.823 -0.118 0.000 0.654 227 V HN 0.156 nan 8.190 nan 0.000 0.451 228 V N -0.121 119.711 119.914 -0.136 0.000 2.287 228 V HA -0.256 3.863 4.120 -0.003 0.000 0.248 228 V C 2.319 178.403 176.094 -0.018 0.000 1.053 228 V CA 1.887 64.150 62.300 -0.061 0.000 1.027 228 V CB -0.520 31.256 31.823 -0.078 0.000 0.646 228 V HN 0.384 nan 8.190 nan 0.000 0.447 229 I N 0.470 121.005 120.570 -0.059 0.000 2.179 229 I HA -0.215 3.954 4.170 -0.003 0.000 0.242 229 I C 2.734 178.853 176.117 0.004 0.000 1.088 229 I CA 1.936 63.209 61.300 -0.046 0.000 1.357 229 I CB -1.726 36.202 38.000 -0.121 0.000 1.051 229 I HN 0.313 nan 8.210 nan 0.000 0.409 230 A N 0.997 123.798 122.820 -0.032 0.000 1.865 230 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 230 A C 2.385 179.968 177.584 -0.002 0.000 1.191 230 A CA 1.533 53.556 52.037 -0.023 0.000 0.623 230 A CB -0.473 18.501 19.000 -0.043 0.000 0.826 230 A HN 0.243 nan 8.150 nan 0.000 0.444 231 R N -0.872 119.620 120.500 -0.012 0.000 2.096 231 R HA -0.120 4.219 4.340 -0.003 0.000 0.235 231 R C 2.148 178.476 176.300 0.047 0.000 1.127 231 R CA 1.501 57.597 56.100 -0.007 0.000 0.968 231 R CB -1.329 28.951 30.300 -0.033 0.000 0.861 231 R HN 0.866 nan 8.270 nan 0.000 0.440 232 H N 0.493 119.555 119.070 -0.013 0.000 2.387 232 H HA -0.132 4.423 4.556 -0.002 0.000 0.299 232 H C 1.305 176.655 175.328 0.036 0.000 1.099 232 H CA 1.966 58.021 56.048 0.012 0.000 1.315 232 H CB 0.242 30.007 29.762 0.005 0.000 1.380 232 H HN 0.345 nan 8.280 nan 0.000 0.513 233 C N -0.795 118.528 119.300 0.037 0.000 2.693 233 C HA 0.576 5.034 4.460 -0.003 0.000 0.286 233 C C 1.580 176.577 174.990 0.012 0.000 1.277 233 C CA 0.259 59.294 59.018 0.029 0.000 1.705 233 C CB -0.540 27.304 27.740 0.173 0.000 1.879 233 C HN 0.741 nan 8.230 nan 0.000 0.607 234 G N 1.356 110.151 108.800 -0.009 0.000 2.137 234 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.237 234 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.237 234 G C -0.252 174.646 174.900 -0.004 0.000 1.002 234 G CA 0.188 45.280 45.100 -0.013 0.000 0.702 234 G HN 0.704 nan 8.290 nan 0.000 0.515 235 I N 1.123 121.693 120.570 -0.000 0.000 2.371 235 I HA 0.203 4.371 4.170 -0.003 0.000 0.290 235 I C 1.067 177.175 176.117 -0.016 0.000 1.028 235 I CA -0.481 60.818 61.300 -0.002 0.000 1.345 235 I CB 0.985 38.987 38.000 0.003 0.000 1.407 235 I HN 0.176 nan 8.210 nan 0.000 0.501 236 Q N 4.401 124.194 119.800 -0.012 0.000 2.392 236 Q HA 0.325 4.663 4.340 -0.003 0.000 0.262 236 Q C -0.895 175.100 176.000 -0.008 0.000 1.003 236 Q CA -0.154 55.639 55.803 -0.016 0.000 0.888 236 Q CB 1.638 30.371 28.738 -0.007 0.000 1.260 236 Q HN 0.415 nan 8.270 nan 0.000 0.435 237 V N 3.261 123.165 119.914 -0.015 0.000 2.604 237 V HA 0.458 4.577 4.120 -0.003 0.000 0.305 237 V C -1.038 175.132 176.094 0.127 0.000 1.043 237 V CA -0.729 61.576 62.300 0.008 0.000 0.888 237 V CB 1.351 33.109 31.823 -0.108 0.000 0.995 237 V HN 0.641 nan 8.190 nan 0.000 0.429 238 F N 4.099 124.039 119.950 -0.016 0.000 2.493 238 F HA 0.851 5.376 4.527 -0.002 0.000 0.329 238 F C -0.080 175.731 175.800 0.017 0.000 1.126 238 F CA -0.345 57.642 58.000 -0.022 0.000 0.937 238 F CB 1.401 40.291 39.000 -0.182 0.000 1.146 238 F HN 0.609 nan 8.300 nan 0.000 0.442 239 A N 5.345 127.761 122.820 -0.673 0.000 2.422 239 A HA 0.812 5.131 4.320 -0.003 0.000 0.302 239 A C -2.026 175.165 177.584 -0.655 0.000 1.041 239 A CA -0.673 51.080 52.037 -0.473 0.000 0.708 239 A CB 1.695 20.642 19.000 -0.089 0.000 1.257 239 A HN 0.641 nan 8.150 nan 0.000 0.414 240 V N 1.206 120.894 119.914 -0.376 0.000 2.709 240 V HA 0.551 4.670 4.120 -0.003 0.000 0.308 240 V C 0.090 176.223 176.094 0.064 0.000 1.062 240 V CA -0.609 61.614 62.300 -0.128 0.000 0.901 240 V CB 2.101 33.957 31.823 0.055 0.000 1.003 240 V HN 0.869 nan 8.190 nan 0.000 0.425 241 S N 4.071 119.858 115.700 0.145 0.000 2.480 241 S HA 0.602 5.070 4.470 -0.003 0.000 0.286 241 S C -0.477 174.299 174.600 0.293 0.000 1.180 241 S CA -0.354 57.974 58.200 0.214 0.000 1.075 241 S CB 1.231 64.588 63.200 0.262 0.000 0.996 241 S HN 0.600 nan 8.310 nan 0.000 0.487 242 L N 5.389 126.776 121.223 0.275 0.000 2.281 242 L HA 0.419 4.758 4.340 -0.003 0.000 0.285 242 L C -0.582 176.367 176.870 0.131 0.000 1.074 242 L CA -0.179 54.815 54.840 0.257 0.000 0.817 242 L CB 0.713 42.919 42.059 0.244 0.000 1.168 242 L HN 0.421 nan 8.230 nan 0.000 0.434 243 V N 5.480 125.431 119.914 0.060 0.000 2.390 243 V HA 0.078 4.197 4.120 -0.003 0.000 0.260 243 V C 1.390 177.473 176.094 -0.019 0.000 1.043 243 V CA 0.701 63.006 62.300 0.009 0.000 1.047 243 V CB -0.164 31.634 31.823 -0.041 0.000 1.066 243 V HN 1.002 nan 8.190 nan 0.000 0.481 244 T N 0.428 114.982 114.554 0.001 0.000 3.081 244 T HA 0.136 4.484 4.350 -0.003 0.000 0.250 244 T C 0.520 175.190 174.700 -0.049 0.000 1.100 244 T CA -0.005 62.084 62.100 -0.020 0.000 1.038 244 T CB -0.144 68.726 68.868 0.004 0.000 0.962 244 T HN 0.717 nan 8.240 nan 0.000 0.516 245 N N 0.336 119.004 118.700 -0.054 0.000 2.815 245 N HA 0.204 4.942 4.740 -0.003 0.000 0.253 245 N C -1.862 173.604 175.510 -0.073 0.000 1.202 245 N CA -0.813 52.189 53.050 -0.081 0.000 0.925 245 N CB 0.901 39.314 38.487 -0.124 0.000 1.622 245 N HN -0.081 nan 8.380 nan 0.000 0.497 246 I N 1.390 121.914 120.570 -0.077 0.000 2.325 246 I HA 0.172 4.340 4.170 -0.003 0.000 0.291 246 I C 0.817 176.892 176.117 -0.070 0.000 1.019 246 I CA -0.289 60.970 61.300 -0.068 0.000 1.302 246 I CB 0.660 38.622 38.000 -0.063 0.000 1.401 246 I HN 0.466 nan 8.210 nan 0.000 0.485 247 S N 5.176 120.840 115.700 -0.059 0.000 2.552 247 S HA 0.146 4.614 4.470 -0.003 0.000 0.289 247 S C 0.255 174.825 174.600 -0.050 0.000 1.304 247 S CA -0.459 57.709 58.200 -0.054 0.000 1.063 247 S CB 0.625 63.802 63.200 -0.039 0.000 0.848 247 S HN 0.345 nan 8.310 nan 0.000 0.499 248 V N 5.744 125.627 119.914 -0.052 0.000 2.406 248 V HA 0.165 4.284 4.120 -0.003 0.000 0.272 248 V C 0.865 176.941 176.094 -0.030 0.000 1.043 248 V CA -0.087 62.187 62.300 -0.044 0.000 0.915 248 V CB 0.745 32.538 31.823 -0.049 0.000 0.988 248 V HN 0.821 nan 8.190 nan 0.000 0.466 249 L N 2.255 123.462 121.223 -0.025 0.000 2.616 249 L HA 0.356 4.694 4.340 -0.003 0.000 0.229 249 L C 0.404 177.265 176.870 -0.016 0.000 1.110 249 L CA 0.227 55.056 54.840 -0.019 0.000 0.884 249 L CB 0.223 42.272 42.059 -0.017 0.000 1.115 249 L HN 0.581 nan 8.230 nan 0.000 0.481 250 D N 0.125 120.515 120.400 -0.018 0.000 2.381 250 D HA 0.101 4.739 4.640 -0.003 0.000 0.235 250 D C 0.619 176.910 176.300 -0.016 0.000 1.068 250 D CA -0.190 53.800 54.000 -0.016 0.000 0.832 250 D CB 2.523 43.313 40.800 -0.017 0.000 1.101 250 D HN -0.229 nan 8.370 nan 0.000 0.515 251 V N 3.919 123.825 119.914 -0.012 0.000 2.913 251 V HA -0.129 3.990 4.120 -0.003 0.000 0.260 251 V C 1.450 177.536 176.094 -0.012 0.000 1.098 251 V CA 1.654 63.947 62.300 -0.011 0.000 1.121 251 V CB -0.197 31.622 31.823 -0.008 0.000 0.714 251 V HN 0.449 nan 8.190 nan 0.000 0.487 252 E N 0.471 120.664 120.200 -0.012 0.000 2.285 252 E HA 0.027 4.375 4.350 -0.003 0.000 0.194 252 E C 1.194 177.785 176.600 -0.015 0.000 0.997 252 E CA 0.307 56.699 56.400 -0.012 0.000 0.845 252 E CB -0.157 29.536 29.700 -0.011 0.000 0.782 252 E HN 0.588 nan 8.360 nan 0.000 0.491 253 S N 0.364 116.053 115.700 -0.018 0.000 2.563 253 S HA 0.116 4.585 4.470 -0.003 0.000 0.284 253 S C 1.003 175.589 174.600 -0.023 0.000 1.331 253 S CA 0.515 58.701 58.200 -0.022 0.000 1.047 253 S CB 0.895 64.078 63.200 -0.028 0.000 0.859 253 S HN 0.508 nan 8.310 nan 0.000 0.514 254 D N 0.377 120.762 120.400 -0.024 0.000 2.367 254 D HA 0.443 5.082 4.640 -0.003 0.000 0.207 254 D C 0.732 177.014 176.300 -0.031 0.000 1.034 254 D CA 0.548 54.533 54.000 -0.024 0.000 0.861 254 D CB -0.533 40.255 40.800 -0.021 0.000 0.943 254 D HN 0.772 nan 8.370 nan 0.000 0.515 255 L N 1.437 122.638 121.223 -0.037 0.000 2.410 255 L HA 0.635 4.973 4.340 -0.003 0.000 0.273 255 L C 0.584 177.417 176.870 -0.062 0.000 1.152 255 L CA -0.485 54.325 54.840 -0.050 0.000 0.855 255 L CB -0.138 41.890 42.059 -0.052 0.000 1.129 255 L HN 0.541 nan 8.230 nan 0.000 0.463 256 K N 2.944 123.298 120.400 -0.077 0.000 2.422 256 K HA 0.835 5.154 4.320 -0.003 0.000 0.251 256 K C -3.039 173.458 176.600 -0.171 0.000 0.933 256 K CA -1.820 54.408 56.287 -0.099 0.000 0.798 256 K CB 1.596 34.058 32.500 -0.064 0.000 1.238 256 K HN 0.450 nan 8.250 nan 0.000 0.428 257 P HA 0.104 nan 4.420 nan 0.000 0.269 257 P C -1.454 175.527 177.300 -0.531 0.000 1.209 257 P CA -0.238 62.524 63.100 -0.563 0.000 0.776 257 P CB 0.234 31.325 31.700 -1.015 0.000 0.876 258 N N -1.513 116.931 118.700 -0.427 0.000 2.367 258 N HA 0.174 4.912 4.740 -0.003 0.000 0.278 258 N C 0.196 175.732 175.510 0.044 0.000 1.117 258 N CA -0.771 52.220 53.050 -0.098 0.000 0.867 258 N CB 0.623 39.084 38.487 -0.043 0.000 1.649 258 N HN 0.241 nan 8.380 nan 0.000 0.479 259 H N 0.215 119.370 119.070 0.142 0.000 2.456 259 H HA -0.047 4.506 4.556 -0.003 0.000 0.296 259 H C 1.501 176.859 175.328 0.049 0.000 1.079 259 H CA 1.864 57.996 56.048 0.140 0.000 1.322 259 H CB 0.361 30.189 29.762 0.109 0.000 1.388 259 H HN 0.785 nan 8.280 nan 0.000 0.538 260 E N 0.913 121.111 120.200 -0.003 0.000 2.051 260 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 260 E C 1.987 178.524 176.600 -0.104 0.000 0.991 260 E CA 1.757 58.115 56.400 -0.070 0.000 0.799 260 E CB -0.123 29.564 29.700 -0.021 0.000 0.748 260 E HN 0.675 nan 8.360 nan 0.000 0.449 261 E N -0.582 119.567 120.200 -0.085 0.000 2.208 261 E HA -0.092 4.257 4.350 -0.003 0.000 0.193 261 E C 2.092 178.632 176.600 -0.100 0.000 0.988 261 E CA 0.855 57.202 56.400 -0.088 0.000 0.828 261 E CB 0.144 29.793 29.700 -0.085 0.000 0.763 261 E HN 0.123 nan 8.360 nan 0.000 0.478 262 V N 1.465 121.311 119.914 -0.115 0.000 2.295 262 V HA -0.271 3.847 4.120 -0.003 0.000 0.246 262 V C 2.285 178.285 176.094 -0.158 0.000 1.049 262 V CA 1.524 63.761 62.300 -0.105 0.000 1.024 262 V CB -0.375 31.425 31.823 -0.037 0.000 0.648 262 V HN 0.287 nan 8.190 nan 0.000 0.447 263 L N -0.147 120.905 121.223 -0.284 0.000 2.093 263 L HA -0.139 4.200 4.340 -0.003 0.000 0.208 263 L C 2.703 179.503 176.870 -0.117 0.000 1.085 263 L CA 1.456 56.159 54.840 -0.228 0.000 0.755 263 L CB -0.763 41.133 42.059 -0.273 0.000 0.904 263 L HN 0.368 nan 8.230 nan 0.000 0.435 264 A N -0.501 122.257 122.820 -0.104 0.000 1.902 264 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 264 A C 2.362 179.912 177.584 -0.055 0.000 1.181 264 A CA 2.318 54.314 52.037 -0.069 0.000 0.623 264 A CB -0.847 18.116 19.000 -0.063 0.000 0.818 264 A HN 0.359 nan 8.150 nan 0.000 0.443 265 T N -0.351 114.168 114.554 -0.058 0.000 2.777 265 T HA -0.002 4.347 4.350 -0.003 0.000 0.266 265 T C 1.975 176.661 174.700 -0.024 0.000 1.040 265 T CA 1.340 63.413 62.100 -0.045 0.000 1.141 265 T CB -0.585 68.254 68.868 -0.049 0.000 0.868 265 T HN 0.583 nan 8.240 nan 0.000 0.444 266 G N 1.248 110.036 108.800 -0.020 0.000 2.446 266 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.217 266 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.217 266 G C 1.833 176.733 174.900 -0.001 0.000 1.168 266 G CA 0.965 46.068 45.100 0.005 0.000 0.771 266 G HN 0.572 nan 8.290 nan 0.000 0.551 267 A N -0.414 122.393 122.820 -0.021 0.000 1.933 267 A HA -0.077 4.242 4.320 -0.003 0.000 0.218 267 A C 2.306 179.882 177.584 -0.014 0.000 1.175 267 A CA 2.054 54.079 52.037 -0.020 0.000 0.628 267 A CB -0.394 18.588 19.000 -0.029 0.000 0.814 267 A HN 0.368 nan 8.150 nan 0.000 0.444 268 Q N -0.547 119.242 119.800 -0.018 0.000 2.172 268 Q HA -0.060 4.279 4.340 -0.003 0.000 0.200 268 Q C 1.686 177.682 176.000 -0.008 0.000 0.964 268 Q CA 0.935 56.727 55.803 -0.019 0.000 0.855 268 Q CB -0.133 28.586 28.738 -0.031 0.000 0.918 268 Q HN 0.495 nan 8.270 nan 0.000 0.444 269 R N -0.550 119.956 120.500 0.011 0.000 2.317 269 R HA 0.196 4.535 4.340 -0.003 0.000 0.208 269 R C 1.772 178.128 176.300 0.094 0.000 0.914 269 R CA 0.588 56.723 56.100 0.059 0.000 1.060 269 R CB -0.019 30.335 30.300 0.089 0.000 1.015 269 R HN 0.191 nan 8.270 nan 0.000 0.498 270 A N 1.299 124.145 122.820 0.042 0.000 1.883 270 A HA -0.228 4.091 4.320 -0.003 0.000 0.217 270 A C 2.077 179.669 177.584 0.013 0.000 1.186 270 A CA 1.675 53.723 52.037 0.018 0.000 0.624 270 A CB -0.333 18.665 19.000 -0.004 0.000 0.822 270 A HN 0.385 nan 8.150 nan 0.000 0.444 271 E N -0.758 119.449 120.200 0.011 0.000 2.077 271 E HA -0.205 4.144 4.350 -0.003 0.000 0.193 271 E C 1.894 178.497 176.600 0.006 0.000 0.989 271 E CA 1.402 57.806 56.400 0.007 0.000 0.800 271 E CB -0.195 29.505 29.700 0.001 0.000 0.746 271 E HN 0.440 nan 8.360 nan 0.000 0.452 272 L N 0.538 121.761 121.223 -0.001 0.000 2.056 272 L HA -0.060 4.278 4.340 -0.003 0.000 0.207 272 L C 2.390 179.246 176.870 -0.023 0.000 1.078 272 L CA 1.742 56.538 54.840 -0.074 0.000 0.749 272 L CB -0.450 41.550 42.059 -0.098 0.000 0.901 272 L HN 0.270 nan 8.230 nan 0.000 0.433 273 M N -1.071 118.578 119.600 0.081 0.000 2.117 273 M HA -0.253 4.225 4.480 -0.003 0.000 0.262 273 M C 2.333 178.672 176.300 0.065 0.000 1.065 273 M CA 1.994 57.337 55.300 0.072 0.000 1.114 273 M CB -0.172 32.445 32.600 0.027 0.000 1.361 273 M HN 0.519 nan 8.290 nan 0.000 0.408 274 Q N -0.853 118.954 119.800 0.012 0.000 2.030 274 Q HA -0.231 4.107 4.340 -0.003 0.000 0.204 274 Q C 2.022 178.104 176.000 0.138 0.000 0.986 274 Q CA 2.371 58.194 55.803 0.033 0.000 0.843 274 Q CB -0.378 28.367 28.738 0.012 0.000 0.904 274 Q HN 0.521 nan 8.270 nan 0.000 0.420 275 S N -0.380 115.396 115.700 0.126 0.000 2.365 275 S HA -0.202 4.267 4.470 -0.003 0.000 0.225 275 S C 1.436 176.223 174.600 0.312 0.000 1.039 275 S CA 1.530 59.830 58.200 0.167 0.000 1.033 275 S CB -0.667 62.601 63.200 0.113 0.000 0.887 275 S HN 0.687 nan 8.310 nan 0.000 0.447 276 W N 1.200 122.578 121.300 0.131 0.000 2.354 276 W HA -0.048 4.610 4.660 -0.003 0.000 0.315 276 W C 1.754 178.415 176.519 0.235 0.000 1.206 276 W CA 1.077 58.581 57.345 0.265 0.000 1.290 276 W CB -1.299 28.293 29.460 0.220 0.000 1.152 276 W HN 0.363 nan 8.180 nan 0.000 0.489 277 F N 1.104 121.063 119.950 0.014 0.000 2.134 277 F HA -0.184 4.342 4.527 -0.002 0.000 0.299 277 F C 2.418 178.173 175.800 -0.076 0.000 1.097 277 F CA 2.206 60.115 58.000 -0.151 0.000 1.264 277 F CB -1.151 37.794 39.000 -0.091 0.000 1.001 277 F HN -0.021 nan 8.300 nan 0.000 0.479 278 E N -0.102 120.213 120.200 0.192 0.000 2.085 278 E HA -0.230 4.119 4.350 -0.003 0.000 0.194 278 E C 2.075 178.715 176.600 0.066 0.000 0.994 278 E CA 1.393 57.856 56.400 0.106 0.000 0.801 278 E CB -0.175 29.588 29.700 0.105 0.000 0.743 278 E HN 0.400 nan 8.360 nan 0.000 0.453 279 K N 0.242 120.708 120.400 0.110 0.000 2.155 279 K HA -0.039 4.279 4.320 -0.003 0.000 0.203 279 K C 2.071 178.675 176.600 0.007 0.000 1.052 279 K CA 0.639 56.981 56.287 0.092 0.000 0.948 279 K CB 0.047 32.656 32.500 0.182 0.000 0.728 279 K HN 0.104 nan 8.250 nan 0.000 0.448 280 I N 1.034 121.551 120.570 -0.088 0.000 2.202 280 I HA -0.283 3.886 4.170 -0.003 0.000 0.242 280 I C 2.165 178.155 176.117 -0.212 0.000 1.091 280 I CA 1.304 62.450 61.300 -0.257 0.000 1.368 280 I CB -0.231 37.399 38.000 -0.617 0.000 1.058 280 I HN 0.080 nan 8.210 nan 0.000 0.410 281 I N 0.582 121.048 120.570 -0.174 0.000 2.208 281 I HA -0.332 3.836 4.170 -0.003 0.000 0.245 281 I C 2.614 178.688 176.117 -0.071 0.000 1.097 281 I CA 1.564 62.794 61.300 -0.117 0.000 1.363 281 I CB -0.431 37.535 38.000 -0.058 0.000 1.051 281 I HN 0.325 nan 8.210 nan 0.000 0.413 282 E N 1.329 121.504 120.200 -0.042 0.000 2.209 282 E HA -0.233 4.116 4.350 -0.003 0.000 0.196 282 E C 1.593 178.173 176.600 -0.034 0.000 0.993 282 E CA 1.201 57.588 56.400 -0.022 0.000 0.819 282 E CB 0.161 29.862 29.700 0.001 0.000 0.745 282 E HN 0.450 nan 8.360 nan 0.000 0.477 283 K N -0.004 120.363 120.400 -0.056 0.000 2.358 283 K HA 0.204 4.523 4.320 -0.003 0.000 0.200 283 K C 0.065 176.620 176.600 -0.075 0.000 1.030 283 K CA -0.288 55.965 56.287 -0.057 0.000 1.097 283 K CB 0.570 33.037 32.500 -0.055 0.000 0.862 283 K HN 0.120 nan 8.250 nan 0.000 0.534 284 L N 3.961 125.129 121.223 -0.092 0.000 2.490 284 L HA 0.044 4.383 4.340 -0.003 0.000 0.274 284 L C -1.453 175.380 176.870 -0.061 0.000 1.201 284 L CA -1.355 53.427 54.840 -0.095 0.000 0.869 284 L CB -0.257 41.739 42.059 -0.104 0.000 1.123 284 L HN 0.032 nan 8.230 nan 0.000 0.484 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 285 P CB 0.000 31.680 31.700 -0.034 0.000 0.726