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 3iex_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 LPKD 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 0.000 174.565 174.600 -0.058 0.000 1.055 4 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 4 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 5 V N 3.031 122.897 119.914 -0.079 0.000 2.583 5 V HA 0.685 4.803 4.120 -0.005 0.000 0.287 5 V C 0.108 176.149 176.094 -0.089 0.000 1.051 5 V CA 0.089 62.348 62.300 -0.068 0.000 1.010 5 V CB 0.399 32.186 31.823 -0.060 0.000 0.988 5 V HN 0.747 nan 8.190 nan 0.000 0.478 6 T N 5.391 119.908 114.554 -0.062 0.000 2.902 6 T HA 0.333 4.680 4.350 -0.005 0.000 0.301 6 T C 0.948 175.599 174.700 -0.081 0.000 1.012 6 T CA 0.529 62.590 62.100 -0.065 0.000 1.151 6 T CB 1.015 69.864 68.868 -0.033 0.000 0.946 6 T HN 1.377 nan 8.240 nan 0.000 0.542 7 A N 4.042 126.788 122.820 -0.123 0.000 2.958 7 A HA 0.182 4.500 4.320 -0.005 0.000 0.247 7 A C 0.915 178.452 177.584 -0.078 0.000 1.679 7 A CA -0.806 51.125 52.037 -0.176 0.000 1.345 7 A CB -1.078 17.754 19.000 -0.280 0.000 1.013 7 A HN 0.848 nan 8.150 nan 0.000 0.641 8 N N -0.845 117.881 118.700 0.044 0.000 2.447 8 N HA 0.264 5.001 4.740 -0.005 0.000 0.271 8 N C 0.663 176.374 175.510 0.335 0.000 1.226 8 N CA -0.888 52.279 53.050 0.195 0.000 0.980 8 N CB 0.199 38.743 38.487 0.095 0.000 1.206 8 N HN -0.006 nan 8.380 nan 0.000 0.558 9 I N -0.077 120.670 120.570 0.295 0.000 2.226 9 I HA -0.179 3.988 4.170 -0.005 0.000 0.245 9 I C 1.563 177.730 176.117 0.083 0.000 1.100 9 I CA 1.579 62.963 61.300 0.140 0.000 1.374 9 I CB -0.670 37.242 38.000 -0.147 0.000 1.057 9 I HN 0.626 nan 8.210 nan 0.000 0.413 10 E N 0.611 120.841 120.200 0.049 0.000 2.017 10 E HA -0.191 4.156 4.350 -0.005 0.000 0.193 10 E C 2.029 178.640 176.600 0.019 0.000 0.997 10 E CA 1.621 58.034 56.400 0.022 0.000 0.804 10 E CB -0.416 29.296 29.700 0.019 0.000 0.757 10 E HN 0.458 nan 8.360 nan 0.000 0.448 11 N N 0.021 118.740 118.700 0.032 0.000 2.166 11 N HA -0.110 4.627 4.740 -0.005 0.000 0.186 11 N C 1.789 177.308 175.510 0.015 0.000 1.019 11 N CA 0.878 53.940 53.050 0.019 0.000 0.856 11 N CB -0.267 38.221 38.487 0.002 0.000 0.993 11 N HN 0.027 nan 8.380 nan 0.000 0.426 12 V N 1.219 121.160 119.914 0.044 0.000 2.453 12 V HA -0.139 3.978 4.120 -0.005 0.000 0.247 12 V C 2.227 178.316 176.094 -0.009 0.000 1.048 12 V CA 1.306 63.634 62.300 0.047 0.000 1.049 12 V CB -0.319 31.597 31.823 0.155 0.000 0.672 12 V HN 0.234 nan 8.190 nan 0.000 0.457 13 K N 0.080 120.439 120.400 -0.069 0.000 2.026 13 K HA -0.178 4.139 4.320 -0.005 0.000 0.208 13 K C 2.270 178.583 176.600 -0.479 0.000 1.048 13 K CA 1.508 57.582 56.287 -0.356 0.000 0.929 13 K CB -0.203 32.120 32.500 -0.294 0.000 0.713 13 K HN 0.365 nan 8.250 nan 0.000 0.439 14 K N 0.356 120.645 120.400 -0.186 0.000 2.034 14 K HA -0.202 4.115 4.320 -0.005 0.000 0.214 14 K C 2.067 178.657 176.600 -0.018 0.000 1.051 14 K CA 1.911 58.140 56.287 -0.096 0.000 0.931 14 K CB -0.411 32.103 32.500 0.023 0.000 0.715 14 K HN -0.024 nan 8.250 nan 0.000 0.446 15 V N 1.284 121.249 119.914 0.085 0.000 2.287 15 V HA -0.291 3.826 4.120 -0.005 0.000 0.248 15 V C 2.426 178.598 176.094 0.128 0.000 1.053 15 V CA 2.075 64.490 62.300 0.191 0.000 1.027 15 V CB -0.829 31.105 31.823 0.184 0.000 0.646 15 V HN 0.418 nan 8.190 nan 0.000 0.447 16 A N -0.688 122.143 122.820 0.019 0.000 1.892 16 A HA -0.306 4.011 4.320 -0.005 0.000 0.218 16 A C 2.000 179.619 177.584 0.058 0.000 1.188 16 A CA 2.418 54.466 52.037 0.018 0.000 0.631 16 A CB -1.006 17.961 19.000 -0.055 0.000 0.822 16 A HN 0.758 nan 8.150 nan 0.000 0.447 17 H N -2.135 116.934 119.070 -0.002 0.000 2.353 17 H HA -0.138 4.416 4.556 -0.004 0.000 0.300 17 H C 2.140 177.434 175.328 -0.056 0.000 1.090 17 H CA 1.383 57.395 56.048 -0.061 0.000 1.327 17 H CB -0.186 29.503 29.762 -0.122 0.000 1.383 17 H HN 0.731 nan 8.280 nan 0.000 0.508 18 H N 0.197 119.337 119.070 0.117 0.000 2.319 18 H HA -0.142 4.411 4.556 -0.005 0.000 0.297 18 H C 2.303 177.637 175.328 0.010 0.000 1.097 18 H CA 1.571 57.652 56.048 0.055 0.000 1.285 18 H CB 0.019 29.808 29.762 0.046 0.000 1.368 18 H HN 0.254 nan 8.280 nan 0.000 0.495 19 I N 0.579 121.227 120.570 0.130 0.000 2.179 19 I HA -0.307 3.860 4.170 -0.005 0.000 0.242 19 I C 2.063 178.121 176.117 -0.098 0.000 1.088 19 I CA 1.431 62.728 61.300 -0.006 0.000 1.357 19 I CB -0.306 37.702 38.000 0.012 0.000 1.051 19 I HN 0.375 nan 8.210 nan 0.000 0.409 20 Q N 0.553 120.332 119.800 -0.036 0.000 2.364 20 Q HA -0.185 4.152 4.340 -0.005 0.000 0.209 20 Q C 1.934 177.897 176.000 -0.061 0.000 0.977 20 Q CA 0.976 56.741 55.803 -0.064 0.000 0.885 20 Q CB -0.093 28.652 28.738 0.012 0.000 0.941 20 Q HN 0.479 nan 8.270 nan 0.000 0.464 21 K N -0.256 120.128 120.400 -0.026 0.000 2.296 21 K HA -0.047 4.270 4.320 -0.005 0.000 0.200 21 K C 0.987 177.561 176.600 -0.043 0.000 1.048 21 K CA 0.461 56.736 56.287 -0.021 0.000 0.966 21 K CB 0.334 32.847 32.500 0.022 0.000 0.754 21 K HN 0.070 nan 8.250 nan 0.000 0.466 22 L N -0.135 121.042 121.223 -0.077 0.000 2.616 22 L HA 0.146 4.483 4.340 -0.005 0.000 0.229 22 L C 0.393 177.170 176.870 -0.155 0.000 1.110 22 L CA 0.698 55.482 54.840 -0.093 0.000 0.884 22 L CB 0.865 42.877 42.059 -0.079 0.000 1.115 22 L HN -0.075 nan 8.230 nan 0.000 0.481 23 T N -2.312 112.110 114.554 -0.219 0.000 3.012 23 T HA 0.255 4.602 4.350 -0.005 0.000 0.330 23 T C 0.602 175.186 174.700 -0.194 0.000 1.321 23 T CA 0.165 62.113 62.100 -0.254 0.000 1.067 23 T CB 1.270 69.830 68.868 -0.514 0.000 1.235 23 T HN 0.033 nan 8.240 nan 0.000 0.479 24 S N 3.180 118.812 115.700 -0.114 0.000 2.575 24 S HA 0.273 4.740 4.470 -0.005 0.000 0.215 24 S C 0.764 175.337 174.600 -0.044 0.000 0.966 24 S CA -0.378 57.782 58.200 -0.067 0.000 0.911 24 S CB -0.197 62.982 63.200 -0.036 0.000 0.780 24 S HN 0.651 nan 8.310 nan 0.000 0.514 25 I N 3.289 123.825 120.570 -0.057 0.000 2.421 25 I HA 0.185 4.353 4.170 -0.005 0.000 0.291 25 I C -0.191 175.969 176.117 0.072 0.000 1.089 25 I CA -0.469 60.857 61.300 0.044 0.000 1.354 25 I CB 0.484 38.585 38.000 0.168 0.000 1.413 25 I HN 0.026 nan 8.210 nan 0.000 0.513 26 V N 10.047 130.011 119.914 0.082 0.000 2.339 26 V HA 0.187 4.305 4.120 -0.005 0.000 0.261 26 V C -1.850 174.324 176.094 0.133 0.000 1.058 26 V CA -1.442 60.918 62.300 0.100 0.000 0.897 26 V CB 0.682 32.540 31.823 0.059 0.000 1.052 26 V HN 0.590 nan 8.190 nan 0.000 0.480 27 P HA 0.141 nan 4.420 nan 0.000 0.276 27 P C 0.327 177.678 177.300 0.084 0.000 1.230 27 P CA -0.008 63.178 63.100 0.143 0.000 0.776 27 P CB 1.491 33.278 31.700 0.145 0.000 0.888 28 E N 2.611 122.843 120.200 0.053 0.000 2.307 28 E HA 0.085 4.433 4.350 -0.005 0.000 0.195 28 E C -0.061 176.550 176.600 0.018 0.000 0.975 28 E CA 0.256 56.675 56.400 0.032 0.000 0.878 28 E CB 0.224 29.937 29.700 0.021 0.000 0.845 28 E HN 0.437 nan 8.360 nan 0.000 0.488 29 I N 0.907 121.485 120.570 0.014 0.000 2.466 29 I HA 0.376 4.543 4.170 -0.005 0.000 0.289 29 I C 0.094 176.209 176.117 -0.004 0.000 1.026 29 I CA -0.966 60.336 61.300 0.002 0.000 1.078 29 I CB 2.147 40.144 38.000 -0.006 0.000 1.249 29 I HN -0.046 nan 8.210 nan 0.000 0.429 30 G N 6.580 115.380 108.800 -0.000 0.000 2.367 30 G HA2 0.794 4.751 3.960 -0.005 0.000 0.314 30 G HA3 0.794 4.751 3.960 -0.005 0.000 0.314 30 G C -0.779 174.132 174.900 0.017 0.000 1.130 30 G CA -0.402 44.692 45.100 -0.011 0.000 0.864 30 G HN 0.499 nan 8.290 nan 0.000 0.486 31 I N 1.806 122.384 120.570 0.013 0.000 2.478 31 I HA 0.288 4.455 4.170 -0.005 0.000 0.287 31 I C -0.560 175.581 176.117 0.039 0.000 1.042 31 I CA -0.516 60.822 61.300 0.063 0.000 1.067 31 I CB 2.312 40.361 38.000 0.082 0.000 1.233 31 I HN 0.235 nan 8.210 nan 0.000 0.431 32 I N 5.502 126.104 120.570 0.053 0.000 2.291 32 I HA 0.175 4.342 4.170 -0.005 0.000 0.290 32 I C 0.171 176.299 176.117 0.018 0.000 1.050 32 I CA -0.379 60.940 61.300 0.031 0.000 1.245 32 I CB 1.169 39.180 38.000 0.019 0.000 1.405 32 I HN 0.603 nan 8.210 nan 0.000 0.478 33 C N 6.997 126.298 119.300 0.002 0.000 2.667 33 C HA 0.398 4.855 4.460 -0.005 0.000 0.385 33 C C 1.206 176.196 174.990 -0.000 0.000 1.299 33 C CA -0.104 58.899 59.018 -0.025 0.000 1.554 33 C CB -1.903 25.822 27.740 -0.026 0.000 2.275 33 C HN 0.948 nan 8.230 nan 0.000 0.588 34 G N 3.179 111.977 108.800 -0.004 0.000 2.702 34 G HA2 0.465 4.422 3.960 -0.005 0.000 0.254 34 G HA3 0.465 4.422 3.960 -0.005 0.000 0.254 34 G C -0.179 174.743 174.900 0.037 0.000 1.380 34 G CA -0.233 44.898 45.100 0.052 0.000 1.042 34 G HN 0.782 nan 8.290 nan 0.000 0.557 35 S N -1.025 114.723 115.700 0.079 0.000 2.593 35 S HA 0.359 4.826 4.470 -0.005 0.000 0.300 35 S C 1.586 176.203 174.600 0.028 0.000 1.267 35 S CA 1.474 59.713 58.200 0.065 0.000 1.065 35 S CB -0.235 63.024 63.200 0.098 0.000 0.807 35 S HN 2.357 nan 8.310 nan 0.000 0.499 36 G N 3.468 112.275 108.800 0.011 0.000 2.199 36 G HA2 -0.195 3.763 3.960 -0.005 0.000 0.254 36 G HA3 -0.195 3.763 3.960 -0.005 0.000 0.254 36 G C 0.514 175.360 174.900 -0.091 0.000 0.982 36 G CA 0.382 45.481 45.100 -0.001 0.000 0.632 36 G HN 0.727 nan 8.290 nan 0.000 0.529 37 L N 0.861 122.007 121.223 -0.128 0.000 2.693 37 L HA 0.275 4.612 4.340 -0.005 0.000 0.235 37 L C 2.713 179.517 176.870 -0.111 0.000 1.127 37 L CA 0.788 55.509 54.840 -0.199 0.000 0.914 37 L CB -0.159 41.730 42.059 -0.282 0.000 1.193 37 L HN 0.289 nan 8.230 nan 0.000 0.502 38 G N 0.830 109.592 108.800 -0.065 0.000 2.503 38 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.221 38 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.221 38 G C 1.645 176.520 174.900 -0.042 0.000 1.131 38 G CA 0.773 45.847 45.100 -0.043 0.000 0.756 38 G HN 0.294 nan 8.290 nan 0.000 0.572 39 K N -0.733 119.641 120.400 -0.044 0.000 2.103 39 K HA 0.101 4.418 4.320 -0.005 0.000 0.204 39 K C 2.348 178.927 176.600 -0.034 0.000 1.052 39 K CA 0.459 56.727 56.287 -0.032 0.000 0.945 39 K CB -0.229 32.257 32.500 -0.024 0.000 0.722 39 K HN 0.241 nan 8.250 nan 0.000 0.443 40 L N 1.548 122.737 121.223 -0.057 0.000 1.990 40 L HA -0.227 4.110 4.340 -0.005 0.000 0.213 40 L C 2.214 179.066 176.870 -0.030 0.000 1.072 40 L CA 2.066 56.877 54.840 -0.048 0.000 0.755 40 L CB -0.906 41.092 42.059 -0.101 0.000 0.889 40 L HN 0.155 nan 8.230 nan 0.000 0.432 41 A N -0.598 122.198 122.820 -0.040 0.000 1.903 41 A HA -0.301 4.016 4.320 -0.005 0.000 0.219 41 A C 1.942 179.514 177.584 -0.019 0.000 1.191 41 A CA 2.264 54.282 52.037 -0.032 0.000 0.638 41 A CB -1.088 17.889 19.000 -0.038 0.000 0.823 41 A HN 0.629 nan 8.150 nan 0.000 0.451 42 D N -0.781 119.608 120.400 -0.018 0.000 2.264 42 D HA -0.033 4.604 4.640 -0.005 0.000 0.208 42 D C 1.781 178.080 176.300 -0.001 0.000 0.966 42 D CA 1.251 55.245 54.000 -0.009 0.000 0.864 42 D CB -0.515 40.279 40.800 -0.010 0.000 0.933 42 D HN 0.510 nan 8.370 nan 0.000 0.499 43 G N 0.252 109.052 108.800 0.001 0.000 2.838 43 G HA2 0.044 4.002 3.960 -0.005 0.000 0.210 43 G HA3 0.044 4.002 3.960 -0.005 0.000 0.210 43 G C 0.683 175.592 174.900 0.015 0.000 1.153 43 G CA -0.217 44.889 45.100 0.009 0.000 0.778 43 G HN 0.104 nan 8.290 nan 0.000 0.539 44 V N 2.608 122.530 119.914 0.012 0.000 2.539 44 V HA 0.013 4.130 4.120 -0.005 0.000 0.300 44 V C 0.224 176.333 176.094 0.024 0.000 1.019 44 V CA -0.014 62.297 62.300 0.018 0.000 1.160 44 V CB 0.368 32.199 31.823 0.013 0.000 0.901 44 V HN 0.171 nan 8.190 nan 0.000 0.481 45 K N 3.996 124.413 120.400 0.028 0.000 2.326 45 K HA 0.133 4.451 4.320 -0.005 0.000 0.275 45 K C 0.420 177.041 176.600 0.035 0.000 1.018 45 K CA -0.100 56.204 56.287 0.028 0.000 0.962 45 K CB 0.225 32.741 32.500 0.027 0.000 0.953 45 K HN 0.779 nan 8.250 nan 0.000 0.475 46 D N 1.245 121.664 120.400 0.031 0.000 2.723 46 D HA -0.168 4.470 4.640 -0.005 0.000 0.236 46 D C -0.618 175.711 176.300 0.048 0.000 1.138 46 D CA 0.873 54.894 54.000 0.035 0.000 0.676 46 D CB -0.789 40.032 40.800 0.035 0.000 1.069 46 D HN 0.517 nan 8.370 nan 0.000 0.430 47 K N 0.270 120.698 120.400 0.046 0.000 2.527 47 K HA 0.196 4.514 4.320 -0.005 0.000 0.278 47 K C 0.882 177.525 176.600 0.071 0.000 0.981 47 K CA 0.344 56.668 56.287 0.061 0.000 1.009 47 K CB 0.971 33.496 32.500 0.042 0.000 0.895 47 K HN 0.266 nan 8.250 nan 0.000 0.493 48 I N 2.569 123.208 120.570 0.116 0.000 2.389 48 I HA 0.089 4.257 4.170 -0.005 0.000 0.288 48 I C -0.328 175.874 176.117 0.141 0.000 0.999 48 I CA -0.497 60.865 61.300 0.103 0.000 1.129 48 I CB 1.949 39.998 38.000 0.080 0.000 1.288 48 I HN 0.549 nan 8.210 nan 0.000 0.444 49 T N 7.609 122.212 114.554 0.081 0.000 2.770 49 T HA 0.526 4.873 4.350 -0.005 0.000 0.297 49 T C 0.028 174.759 174.700 0.052 0.000 0.997 49 T CA -0.227 61.912 62.100 0.065 0.000 0.949 49 T CB 0.532 69.412 68.868 0.021 0.000 0.941 49 T HN 0.283 nan 8.240 nan 0.000 0.457 50 I N 6.006 126.623 120.570 0.078 0.000 2.371 50 I HA 0.293 4.461 4.170 -0.005 0.000 0.282 50 I C -2.363 173.760 176.117 0.010 0.000 1.031 50 I CA -2.669 58.660 61.300 0.049 0.000 1.180 50 I CB 1.320 39.369 38.000 0.082 0.000 1.336 50 I HN 0.249 nan 8.210 nan 0.000 0.467 51 P HA -0.044 nan 4.420 nan 0.000 0.266 51 P C 0.233 177.568 177.300 0.059 0.000 1.195 51 P CA 0.029 63.100 63.100 -0.048 0.000 0.768 51 P CB 0.319 32.002 31.700 -0.029 0.000 0.838 52 Y N 1.043 121.337 120.300 -0.010 0.000 2.315 52 Y HA -0.186 4.361 4.550 -0.005 0.000 0.288 52 Y C 2.384 178.336 175.900 0.087 0.000 1.154 52 Y CA 1.836 59.964 58.100 0.047 0.000 1.229 52 Y CB -2.187 36.455 38.460 0.304 0.000 0.980 52 Y HN 0.363 nan 8.280 nan 0.000 0.540 53 T N -2.660 112.018 114.554 0.207 0.000 3.007 53 T HA -0.081 4.266 4.350 -0.005 0.000 0.270 53 T C 1.329 176.070 174.700 0.068 0.000 1.107 53 T CA 0.800 62.977 62.100 0.127 0.000 1.118 53 T CB -0.034 68.879 68.868 0.075 0.000 0.889 53 T HN 0.014 nan 8.240 nan 0.000 0.506 54 K N 0.916 121.344 120.400 0.046 0.000 2.387 54 K HA 0.396 4.714 4.320 -0.005 0.000 0.198 54 K C 0.157 176.738 176.600 -0.031 0.000 1.022 54 K CA -0.072 56.215 56.287 0.001 0.000 1.128 54 K CB 0.199 32.696 32.500 -0.005 0.000 0.853 54 K HN 0.526 nan 8.250 nan 0.000 0.523 55 I N 2.912 123.479 120.570 -0.005 0.000 2.428 55 I HA 0.199 4.366 4.170 -0.005 0.000 0.279 55 I C -2.503 173.612 176.117 -0.003 0.000 1.040 55 I CA -2.423 58.856 61.300 -0.034 0.000 1.171 55 I CB 1.404 39.369 38.000 -0.058 0.000 1.312 55 I HN -0.326 nan 8.210 nan 0.000 0.470 56 P HA -0.010 nan 4.420 nan 0.000 0.260 56 P C 0.108 177.422 177.300 0.024 0.000 1.172 56 P CA 0.788 63.815 63.100 -0.121 0.000 0.760 56 P CB 0.158 31.652 31.700 -0.342 0.000 0.773 57 N N -0.940 117.789 118.700 0.048 0.000 2.965 57 N HA -0.244 4.493 4.740 -0.005 0.000 0.232 57 N C -0.110 175.416 175.510 0.027 0.000 0.913 57 N CA 0.000 53.074 53.050 0.040 0.000 0.981 57 N CB -1.476 37.041 38.487 0.050 0.000 1.077 57 N HN 0.349 nan 8.380 nan 0.000 0.589 58 F N 2.463 122.371 119.950 -0.070 0.000 2.471 58 F HA 0.295 4.819 4.527 -0.005 0.000 0.353 58 F C -1.860 173.842 175.800 -0.163 0.000 1.113 58 F CA -1.740 56.178 58.000 -0.137 0.000 1.262 58 F CB 0.619 39.556 39.000 -0.103 0.000 1.146 58 F HN -0.179 nan 8.300 nan 0.000 0.578 59 P HA 0.015 nan 4.420 nan 0.000 0.268 59 P C -1.378 175.935 177.300 0.023 0.000 1.204 59 P CA 0.042 62.754 63.100 -0.646 0.000 0.768 59 P CB 0.463 31.134 31.700 -1.715 0.000 0.842 60 Q N 1.497 121.459 119.800 0.270 0.000 2.278 60 Q HA 0.501 4.839 4.340 -0.005 0.000 0.257 60 Q C -0.082 176.214 176.000 0.494 0.000 0.928 60 Q CA 0.150 56.207 55.803 0.423 0.000 0.932 60 Q CB 1.725 30.632 28.738 0.281 0.000 1.221 60 Q HN 0.301 nan 8.270 nan 0.000 0.434 61 T N 0.610 115.391 114.554 0.379 0.000 2.916 61 T HA 0.619 4.966 4.350 -0.005 0.000 0.305 61 T C -1.029 173.743 174.700 0.120 0.000 1.119 61 T CA -0.289 61.898 62.100 0.145 0.000 1.008 61 T CB 1.246 69.843 68.868 -0.453 0.000 1.129 61 T HN 0.410 nan 8.240 nan 0.000 0.480 62 S N 1.380 117.144 115.700 0.108 0.000 2.568 62 S HA 0.688 5.155 4.470 -0.005 0.000 0.293 62 S C -0.874 173.767 174.600 0.070 0.000 1.089 62 S CA -0.619 57.632 58.200 0.086 0.000 0.945 62 S CB 1.847 65.112 63.200 0.108 0.000 1.077 62 S HN 0.615 nan 8.310 nan 0.000 0.485 63 V N 2.656 122.608 119.914 0.063 0.000 2.318 63 V HA 0.256 4.373 4.120 -0.005 0.000 0.271 63 V C 0.623 176.752 176.094 0.058 0.000 1.030 63 V CA -0.335 61.993 62.300 0.047 0.000 0.844 63 V CB 1.090 32.919 31.823 0.009 0.000 1.015 63 V HN 0.874 nan 8.190 nan 0.000 0.460 64 V N 6.195 126.145 119.914 0.059 0.000 5.500 64 V HA -0.297 3.820 4.120 -0.005 0.000 0.218 64 V C 1.408 177.588 176.094 0.143 0.000 0.706 64 V CA 2.146 64.487 62.300 0.068 0.000 0.574 64 V CB -1.144 30.696 31.823 0.029 0.000 0.227 64 V HN 1.822 nan 8.190 nan 0.000 0.528 65 G N 1.962 110.855 108.800 0.154 0.000 2.279 65 G HA2 -0.235 3.723 3.960 -0.005 0.000 0.223 65 G HA3 -0.235 3.723 3.960 -0.005 0.000 0.223 65 G C -0.114 174.890 174.900 0.174 0.000 1.015 65 G CA 0.298 45.498 45.100 0.167 0.000 0.621 65 G HN 1.289 nan 8.290 nan 0.000 0.506 66 H N 1.412 120.486 119.070 0.006 0.000 2.668 66 H HA 0.650 5.204 4.556 -0.004 0.000 0.303 66 H C 0.705 176.016 175.328 -0.028 0.000 1.074 66 H CA 0.178 56.219 56.048 -0.012 0.000 1.406 66 H CB 1.393 31.142 29.762 -0.021 0.000 1.442 66 H HN 0.286 nan 8.280 nan 0.000 0.482 67 S N 2.772 118.491 115.700 0.032 0.000 2.558 67 S HA 0.184 4.651 4.470 -0.005 0.000 0.288 67 S C 1.081 175.588 174.600 -0.155 0.000 1.318 67 S CA -0.272 57.919 58.200 -0.014 0.000 1.056 67 S CB 0.165 63.362 63.200 -0.004 0.000 0.853 67 S HN 0.845 nan 8.310 nan 0.000 0.505 68 G N 3.470 112.082 108.800 -0.314 0.000 2.667 68 G HA2 0.276 4.234 3.960 -0.005 0.000 0.250 68 G HA3 0.276 4.234 3.960 -0.005 0.000 0.250 68 G C -0.418 173.730 174.900 -1.253 0.000 1.212 68 G CA -0.537 44.117 45.100 -0.744 0.000 0.874 68 G HN 0.838 nan 8.290 nan 0.000 0.561 69 N N -0.895 117.203 118.700 -1.005 0.000 2.262 69 N HA 0.326 5.063 4.740 -0.005 0.000 0.295 69 N C -1.591 173.793 175.510 -0.210 0.000 1.161 69 N CA -0.693 52.015 53.050 -0.569 0.000 0.767 69 N CB 2.465 40.813 38.487 -0.233 0.000 1.499 69 N HN 0.179 nan 8.380 nan 0.000 0.476 70 L N 1.799 123.047 121.223 0.043 0.000 2.275 70 L HA 0.531 4.868 4.340 -0.005 0.000 0.288 70 L C -0.451 176.423 176.870 0.007 0.000 1.046 70 L CA -0.338 54.548 54.840 0.077 0.000 0.805 70 L CB 0.462 42.593 42.059 0.121 0.000 1.193 70 L HN 0.456 nan 8.230 nan 0.000 0.426 71 I N 5.186 125.677 120.570 -0.132 0.000 2.354 71 I HA 0.307 4.475 4.170 -0.005 0.000 0.286 71 I C -0.777 175.221 176.117 -0.198 0.000 1.007 71 I CA -0.293 60.964 61.300 -0.071 0.000 1.167 71 I CB 0.751 38.721 38.000 -0.051 0.000 1.320 71 I HN 0.334 nan 8.210 nan 0.000 0.458 72 F N 4.064 124.020 119.950 0.009 0.000 2.425 72 F HA 0.856 5.381 4.527 -0.004 0.000 0.331 72 F C 0.946 176.753 175.800 0.012 0.000 1.085 72 F CA -0.163 57.845 58.000 0.013 0.000 1.028 72 F CB 1.884 40.891 39.000 0.011 0.000 1.177 72 F HN 0.545 nan 8.300 nan 0.000 0.487 73 G N 0.431 109.340 108.800 0.182 0.000 2.404 73 G HA2 0.427 4.384 3.960 -0.005 0.000 0.253 73 G HA3 0.427 4.384 3.960 -0.005 0.000 0.253 73 G C -1.216 173.732 174.900 0.079 0.000 1.253 73 G CA -0.265 44.902 45.100 0.111 0.000 0.917 73 G HN 0.792 nan 8.290 nan 0.000 0.480 74 T N -2.365 112.222 114.554 0.054 0.000 2.926 74 T HA 0.795 5.143 4.350 -0.005 0.000 0.289 74 T C -1.458 173.262 174.700 0.032 0.000 1.054 74 T CA -0.803 61.322 62.100 0.041 0.000 1.015 74 T CB 2.223 71.114 68.868 0.037 0.000 1.167 74 T HN 1.432 nan 8.240 nan 0.000 0.526 75 L N 1.428 122.668 121.223 0.029 0.000 2.661 75 L HA 0.529 4.867 4.340 -0.005 0.000 0.263 75 L C 0.138 177.024 176.870 0.026 0.000 0.956 75 L CA 0.286 55.144 54.840 0.030 0.000 0.918 75 L CB 1.439 43.518 42.059 0.033 0.000 1.280 75 L HN 1.054 nan 8.230 nan 0.000 0.416 76 S N 3.049 118.766 115.700 0.027 0.000 3.614 76 S HA -0.113 4.355 4.470 -0.005 0.000 0.360 76 S C 1.207 175.817 174.600 0.016 0.000 1.023 76 S CA 1.557 59.771 58.200 0.023 0.000 1.114 76 S CB -1.654 61.558 63.200 0.021 0.000 0.907 76 S HN 1.984 nan 8.310 nan 0.000 0.470 77 G N -0.279 108.533 108.800 0.018 0.000 2.155 77 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.257 77 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.257 77 G C -0.077 174.832 174.900 0.015 0.000 0.983 77 G CA 0.517 45.626 45.100 0.016 0.000 0.676 77 G HN 0.617 nan 8.290 nan 0.000 0.528 78 R N 0.012 120.521 120.500 0.016 0.000 2.637 78 R HA 0.473 4.810 4.340 -0.005 0.000 0.291 78 R C 0.095 176.410 176.300 0.026 0.000 0.963 78 R CA -0.921 55.188 56.100 0.015 0.000 0.901 78 R CB 1.093 31.395 30.300 0.003 0.000 1.160 78 R HN 0.255 nan 8.270 nan 0.000 0.457 79 K N 1.544 121.965 120.400 0.034 0.000 2.383 79 K HA 0.207 4.525 4.320 -0.005 0.000 0.286 79 K C 0.255 176.884 176.600 0.048 0.000 1.051 79 K CA -0.167 56.153 56.287 0.056 0.000 0.974 79 K CB 0.686 33.228 32.500 0.070 0.000 0.968 79 K HN 0.432 nan 8.250 nan 0.000 0.475 80 V N -0.060 119.879 119.914 0.042 0.000 2.962 80 V HA 0.652 4.769 4.120 -0.005 0.000 0.313 80 V C -0.977 175.061 176.094 -0.093 0.000 1.099 80 V CA -1.038 61.258 62.300 -0.007 0.000 0.971 80 V CB 1.938 33.754 31.823 -0.012 0.000 1.028 80 V HN 0.411 nan 8.190 nan 0.000 0.430 81 V N 3.800 123.586 119.914 -0.214 0.000 2.444 81 V HA 0.703 4.821 4.120 -0.005 0.000 0.294 81 V C -0.568 175.340 176.094 -0.310 0.000 1.022 81 V CA -0.249 61.714 62.300 -0.562 0.000 0.850 81 V CB 1.751 33.090 31.823 -0.806 0.000 0.992 81 V HN 0.916 nan 8.190 nan 0.000 0.426 82 V N 8.054 127.802 119.914 -0.277 0.000 2.394 82 V HA 0.438 4.555 4.120 -0.005 0.000 0.282 82 V C 0.390 176.434 176.094 -0.083 0.000 1.031 82 V CA -0.447 61.779 62.300 -0.124 0.000 0.881 82 V CB 1.633 33.409 31.823 -0.079 0.000 0.982 82 V HN 0.889 nan 8.190 nan 0.000 0.451 83 M N 4.503 124.102 119.600 -0.001 0.000 2.135 83 M HA 0.286 4.763 4.480 -0.005 0.000 0.345 83 M C 0.026 176.376 176.300 0.083 0.000 1.340 83 M CA 0.111 55.479 55.300 0.113 0.000 1.162 83 M CB 0.576 33.268 32.600 0.153 0.000 1.570 83 M HN 0.690 nan 8.290 nan 0.000 0.454 84 Q N 3.326 123.157 119.800 0.051 0.000 2.509 84 Q HA 0.480 4.817 4.340 -0.005 0.000 0.230 84 Q C -0.533 175.419 176.000 -0.081 0.000 1.089 84 Q CA -0.252 55.528 55.803 -0.037 0.000 0.901 84 Q CB 0.797 29.481 28.738 -0.091 0.000 1.208 84 Q HN 0.953 nan 8.270 nan 0.000 0.529 85 G N 3.630 112.421 108.800 -0.016 0.000 3.071 85 G HA2 -0.101 3.857 3.960 -0.005 0.000 0.620 85 G HA3 -0.101 3.857 3.960 -0.005 0.000 0.620 85 G C -1.011 173.821 174.900 -0.115 0.000 1.204 85 G CA -0.980 44.085 45.100 -0.058 0.000 1.200 85 G HN 0.583 nan 8.290 nan 0.000 0.530 86 R N 0.577 120.916 120.500 -0.269 0.000 2.691 86 R HA 0.805 5.142 4.340 -0.005 0.000 0.259 86 R C -0.681 175.146 176.300 -0.789 0.000 1.048 86 R CA -0.872 54.982 56.100 -0.411 0.000 1.086 86 R CB 1.113 31.170 30.300 -0.404 0.000 1.166 86 R HN 0.250 nan 8.270 nan 0.000 0.526 87 F N 0.798 120.435 119.950 -0.523 0.000 2.325 87 F HA 0.294 4.818 4.527 -0.004 0.000 0.369 87 F C -0.030 175.538 175.800 -0.387 0.000 1.095 87 F CA -0.808 56.825 58.000 -0.613 0.000 1.082 87 F CB 0.797 39.276 39.000 -0.869 0.000 1.289 87 F HN 0.372 nan 8.300 nan 0.000 0.462 88 H N 3.045 122.101 119.070 -0.022 0.000 2.548 88 H HA 0.196 4.749 4.556 -0.004 0.000 0.331 88 H C 1.156 176.352 175.328 -0.220 0.000 1.093 88 H CA -0.607 55.242 56.048 -0.332 0.000 1.367 88 H CB 1.085 30.176 29.762 -1.118 0.000 1.455 88 H HN 0.511 nan 8.280 nan 0.000 0.519 89 M N 2.076 121.650 119.600 -0.043 0.000 2.279 89 M HA -0.144 4.333 4.480 -0.005 0.000 0.264 89 M C 1.425 177.734 176.300 0.016 0.000 1.062 89 M CA 1.284 56.605 55.300 0.035 0.000 1.099 89 M CB -0.778 31.871 32.600 0.082 0.000 1.394 89 M HN 0.775 nan 8.290 nan 0.000 0.426 90 Y N -0.017 120.355 120.300 0.119 0.000 2.439 90 Y HA 0.071 4.619 4.550 -0.004 0.000 0.292 90 Y C 1.678 177.571 175.900 -0.011 0.000 1.130 90 Y CA 0.330 58.446 58.100 0.027 0.000 1.254 90 Y CB -1.227 37.219 38.460 -0.022 0.000 1.000 90 Y HN 0.137 nan 8.280 nan 0.000 0.554 91 E N 0.824 121.021 120.200 -0.005 0.000 2.418 91 E HA 0.069 4.416 4.350 -0.005 0.000 0.197 91 E C 1.768 178.213 176.600 -0.260 0.000 1.026 91 E CA 0.866 57.214 56.400 -0.086 0.000 0.862 91 E CB -0.317 29.273 29.700 -0.184 0.000 0.799 91 E HN 0.740 nan 8.360 nan 0.000 0.518 92 G N 0.653 109.356 108.800 -0.162 0.000 2.159 92 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.227 92 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.227 92 G C -0.084 174.727 174.900 -0.148 0.000 0.986 92 G CA -0.098 44.919 45.100 -0.138 0.000 0.651 92 G HN 0.163 nan 8.290 nan 0.000 0.523 93 Y N 2.088 122.393 120.300 0.008 0.000 2.550 93 Y HA 0.391 4.938 4.550 -0.005 0.000 0.343 93 Y C 1.562 177.440 175.900 -0.036 0.000 1.245 93 Y CA 0.330 58.429 58.100 -0.002 0.000 1.462 93 Y CB 0.578 39.060 38.460 0.036 0.000 1.340 93 Y HN 0.441 nan 8.280 nan 0.000 0.604 94 S N 0.985 116.754 115.700 0.116 0.000 2.645 94 S HA 0.179 4.647 4.470 -0.005 0.000 0.266 94 S C 0.877 175.463 174.600 -0.024 0.000 1.258 94 S CA -0.779 57.432 58.200 0.018 0.000 0.990 94 S CB 0.827 64.017 63.200 -0.016 0.000 0.967 94 S HN 0.681 nan 8.310 nan 0.000 0.556 95 N N 1.499 120.174 118.700 -0.042 0.000 2.104 95 N HA -0.123 4.614 4.740 -0.005 0.000 0.190 95 N C 1.112 176.543 175.510 -0.130 0.000 1.024 95 N CA 1.551 54.559 53.050 -0.069 0.000 0.853 95 N CB -0.691 37.760 38.487 -0.059 0.000 1.008 95 N HN 0.665 nan 8.380 nan 0.000 0.424 96 D N 0.159 120.478 120.400 -0.135 0.000 2.117 96 D HA -0.071 4.566 4.640 -0.005 0.000 0.197 96 D C 1.635 177.769 176.300 -0.277 0.000 0.987 96 D CA 1.066 54.955 54.000 -0.185 0.000 0.829 96 D CB -0.335 40.378 40.800 -0.144 0.000 0.961 96 D HN 0.217 nan 8.370 nan 0.000 0.460 97 T N 0.942 115.331 114.554 -0.275 0.000 2.684 97 T HA -0.115 4.232 4.350 -0.005 0.000 0.267 97 T C 2.262 176.572 174.700 -0.650 0.000 1.036 97 T CA 0.956 62.773 62.100 -0.473 0.000 1.148 97 T CB -0.291 68.377 68.868 -0.334 0.000 0.863 97 T HN -0.028 nan 8.240 nan 0.000 0.436 98 V N 1.479 121.149 119.914 -0.407 0.000 2.427 98 V HA -0.109 4.008 4.120 -0.005 0.000 0.248 98 V C 2.809 178.695 176.094 -0.347 0.000 1.051 98 V CA 1.587 63.675 62.300 -0.354 0.000 1.048 98 V CB -1.123 30.602 31.823 -0.162 0.000 0.666 98 V HN 0.521 nan 8.190 nan 0.000 0.456 99 A N -0.298 122.336 122.820 -0.310 0.000 1.929 99 A HA -0.117 4.201 4.320 -0.005 0.000 0.216 99 A C 2.202 179.569 177.584 -0.362 0.000 1.176 99 A CA 1.693 53.554 52.037 -0.293 0.000 0.628 99 A CB -0.462 18.379 19.000 -0.264 0.000 0.816 99 A HN 0.489 nan 8.150 nan 0.000 0.444 100 L N 0.124 121.089 121.223 -0.430 0.000 2.012 100 L HA -0.087 4.250 4.340 -0.005 0.000 0.210 100 L C -0.787 175.849 176.870 -0.391 0.000 1.073 100 L CA 2.013 56.594 54.840 -0.432 0.000 0.748 100 L CB -0.772 41.010 42.059 -0.462 0.000 0.891 100 L HN 0.197 nan 8.230 nan 0.000 0.431 101 P HA -0.170 nan 4.420 nan 0.000 0.218 101 P C 1.721 178.955 177.300 -0.109 0.000 1.148 101 P CA 1.314 64.262 63.100 -0.254 0.000 0.822 101 P CB -0.089 31.422 31.700 -0.314 0.000 0.784 102 I N -0.731 119.738 120.570 -0.168 0.000 2.286 102 I HA -0.124 4.043 4.170 -0.005 0.000 0.245 102 I C 2.264 178.311 176.117 -0.116 0.000 1.104 102 I CA 1.417 62.650 61.300 -0.112 0.000 1.397 102 I CB -1.315 36.611 38.000 -0.123 0.000 1.072 102 I HN 0.005 nan 8.210 nan 0.000 0.417 103 R N 0.261 120.619 120.500 -0.236 0.000 2.092 103 R HA -0.077 4.261 4.340 -0.005 0.000 0.231 103 R C 2.385 178.633 176.300 -0.085 0.000 1.119 103 R CA 0.896 56.799 56.100 -0.329 0.000 0.970 103 R CB -0.371 29.355 30.300 -0.956 0.000 0.864 103 R HN 0.183 nan 8.270 nan 0.000 0.440 104 V N 1.480 121.357 119.914 -0.062 0.000 2.287 104 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 104 V C 2.369 178.518 176.094 0.092 0.000 1.053 104 V CA 1.847 64.180 62.300 0.054 0.000 1.027 104 V CB -0.381 31.513 31.823 0.118 0.000 0.646 104 V HN 0.336 nan 8.190 nan 0.000 0.447 105 M N -0.544 119.098 119.600 0.071 0.000 2.106 105 M HA -0.260 4.217 4.480 -0.005 0.000 0.259 105 M C 2.306 178.654 176.300 0.080 0.000 1.068 105 M CA 2.138 57.484 55.300 0.076 0.000 1.100 105 M CB -0.458 32.165 32.600 0.038 0.000 1.351 105 M HN 0.217 nan 8.290 nan 0.000 0.404 106 K N 1.165 121.611 120.400 0.077 0.000 2.009 106 K HA -0.114 4.203 4.320 -0.005 0.000 0.210 106 K C 1.556 178.224 176.600 0.113 0.000 1.049 106 K CA 1.707 58.055 56.287 0.103 0.000 0.929 106 K CB -0.667 31.930 32.500 0.162 0.000 0.714 106 K HN 0.322 nan 8.250 nan 0.000 0.440 107 L N 0.427 121.733 121.223 0.139 0.000 2.191 107 L HA -0.113 4.224 4.340 -0.005 0.000 0.212 107 L C 2.192 179.120 176.870 0.097 0.000 1.103 107 L CA 0.817 55.723 54.840 0.110 0.000 0.769 107 L CB -0.379 41.741 42.059 0.102 0.000 0.908 107 L HN 0.199 nan 8.230 nan 0.000 0.438 108 L N -0.471 120.820 121.223 0.112 0.000 2.376 108 L HA 0.000 4.338 4.340 -0.005 0.000 0.219 108 L C 1.500 178.436 176.870 0.110 0.000 1.133 108 L CA 0.889 55.807 54.840 0.129 0.000 0.816 108 L CB -0.365 41.811 42.059 0.196 0.000 0.933 108 L HN 0.521 nan 8.230 nan 0.000 0.449 109 G N -0.798 108.055 108.800 0.089 0.000 2.175 109 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.182 109 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.182 109 G C 0.128 175.063 174.900 0.059 0.000 1.003 109 G CA -0.288 44.853 45.100 0.068 0.000 0.666 109 G HN 0.003 nan 8.290 nan 0.000 0.506 110 V N 1.904 121.856 119.914 0.063 0.000 2.540 110 V HA 0.234 4.351 4.120 -0.005 0.000 0.297 110 V C 1.353 177.465 176.094 0.029 0.000 1.024 110 V CA 0.692 63.018 62.300 0.043 0.000 1.105 110 V CB 1.328 33.173 31.823 0.037 0.000 0.938 110 V HN 0.295 nan 8.190 nan 0.000 0.482 111 K N 4.470 124.881 120.400 0.018 0.000 2.365 111 K HA 0.417 4.735 4.320 -0.005 0.000 0.195 111 K C 0.083 176.683 176.600 -0.000 0.000 1.079 111 K CA 0.559 56.851 56.287 0.008 0.000 0.979 111 K CB 0.931 33.433 32.500 0.003 0.000 0.929 111 K HN 0.510 nan 8.250 nan 0.000 0.523 112 I N 1.690 122.259 120.570 -0.001 0.000 2.533 112 I HA 0.225 4.393 4.170 -0.005 0.000 0.290 112 I C -1.358 174.762 176.117 0.005 0.000 1.056 112 I CA -1.210 60.086 61.300 -0.005 0.000 1.057 112 I CB 2.444 40.430 38.000 -0.023 0.000 1.240 112 I HN -0.189 nan 8.210 nan 0.000 0.423 113 L N 7.324 128.554 121.223 0.012 0.000 2.305 113 L HA 0.603 4.941 4.340 -0.005 0.000 0.284 113 L C -0.908 175.996 176.870 0.057 0.000 1.013 113 L CA -0.060 54.793 54.840 0.023 0.000 0.819 113 L CB 1.197 43.258 42.059 0.004 0.000 1.227 113 L HN 0.524 nan 8.230 nan 0.000 0.417 114 M N 5.977 125.628 119.600 0.086 0.000 2.205 114 M HA 0.581 5.059 4.480 -0.005 0.000 0.344 114 M C -1.038 175.381 176.300 0.198 0.000 1.085 114 M CA -0.715 54.682 55.300 0.161 0.000 1.001 114 M CB 2.019 34.708 32.600 0.149 0.000 1.626 114 M HN 0.460 nan 8.290 nan 0.000 0.442 115 V N 2.970 122.973 119.914 0.149 0.000 2.841 115 V HA 0.812 4.929 4.120 -0.005 0.000 0.310 115 V C -0.799 175.357 176.094 0.103 0.000 1.090 115 V CA -0.267 62.097 62.300 0.107 0.000 0.930 115 V CB 2.461 34.294 31.823 0.017 0.000 1.014 115 V HN 0.982 nan 8.190 nan 0.000 0.425 116 S N 4.448 120.192 115.700 0.075 0.000 2.648 116 S HA 0.878 5.345 4.470 -0.005 0.000 0.305 116 S C -0.715 173.905 174.600 0.035 0.000 1.094 116 S CA -0.540 57.685 58.200 0.042 0.000 0.983 116 S CB 1.943 65.105 63.200 -0.063 0.000 1.101 116 S HN 1.404 nan 8.310 nan 0.000 0.514 117 N N -0.386 118.356 118.700 0.068 0.000 2.934 117 N HA 0.666 5.404 4.740 -0.005 0.000 0.253 117 N C -1.425 174.187 175.510 0.169 0.000 1.466 117 N CA -0.853 52.271 53.050 0.122 0.000 0.858 117 N CB 1.050 39.605 38.487 0.114 0.000 1.459 117 N HN 0.925 nan 8.380 nan 0.000 0.532 118 A N -0.516 122.423 122.820 0.198 0.000 2.306 118 A HA 0.913 5.231 4.320 -0.005 0.000 0.314 118 A C -0.466 177.257 177.584 0.231 0.000 1.164 118 A CA -0.096 52.056 52.037 0.191 0.000 0.822 118 A CB 0.183 19.286 19.000 0.172 0.000 1.130 118 A HN 1.163 nan 8.150 nan 0.000 0.496 119 A N 1.090 124.028 122.820 0.197 0.000 2.587 119 A HA 0.791 5.108 4.320 -0.005 0.000 0.293 119 A C 0.077 177.719 177.584 0.098 0.000 1.087 119 A CA -0.075 52.068 52.037 0.177 0.000 0.692 119 A CB 1.083 20.225 19.000 0.236 0.000 1.291 119 A HN 1.875 nan 8.150 nan 0.000 0.407 120 G N -0.121 108.714 108.800 0.059 0.000 2.390 120 G HA2 0.512 4.469 3.960 -0.005 0.000 0.270 120 G HA3 0.512 4.469 3.960 -0.005 0.000 0.270 120 G C 0.376 175.272 174.900 -0.006 0.000 1.211 120 G CA 0.204 45.313 45.100 0.015 0.000 0.842 120 G HN 1.336 nan 8.290 nan 0.000 0.519 121 G N 1.124 109.911 108.800 -0.022 0.000 2.394 121 G HA2 0.381 4.338 3.960 -0.005 0.000 0.298 121 G HA3 0.381 4.338 3.960 -0.005 0.000 0.298 121 G C 0.863 175.740 174.900 -0.038 0.000 1.087 121 G CA -0.481 44.598 45.100 -0.035 0.000 1.035 121 G HN 0.526 nan 8.290 nan 0.000 0.420 122 L N 2.492 123.694 121.223 -0.034 0.000 2.145 122 L HA 0.078 4.415 4.340 -0.005 0.000 0.201 122 L C 1.652 178.506 176.870 -0.028 0.000 1.075 122 L CA -0.081 54.742 54.840 -0.029 0.000 0.773 122 L CB -0.261 41.782 42.059 -0.026 0.000 0.936 122 L HN 0.444 nan 8.230 nan 0.000 0.451 123 N N 1.444 120.127 118.700 -0.028 0.000 2.365 123 N HA -0.123 4.614 4.740 -0.005 0.000 0.265 123 N C 0.816 176.302 175.510 -0.039 0.000 1.288 123 N CA 0.298 53.331 53.050 -0.027 0.000 0.869 123 N CB 0.748 39.218 38.487 -0.028 0.000 1.071 123 N HN 0.081 nan 8.380 nan 0.000 0.480 124 R N 1.805 122.289 120.500 -0.026 0.000 2.237 124 R HA -0.067 4.270 4.340 -0.005 0.000 0.219 124 R C 1.604 177.884 176.300 -0.032 0.000 1.080 124 R CA 0.885 56.969 56.100 -0.027 0.000 0.995 124 R CB -0.605 29.685 30.300 -0.016 0.000 0.875 124 R HN 0.710 nan 8.270 nan 0.000 0.462 125 S N -0.246 115.434 115.700 -0.034 0.000 2.562 125 S HA 0.099 4.566 4.470 -0.005 0.000 0.221 125 S C 1.051 175.596 174.600 -0.091 0.000 0.975 125 S CA -0.182 58.002 58.200 -0.026 0.000 0.918 125 S CB -0.136 63.078 63.200 0.022 0.000 0.772 125 S HN 0.081 nan 8.310 nan 0.000 0.531 126 L N 1.787 122.919 121.223 -0.151 0.000 2.426 126 L HA 0.369 4.706 4.340 -0.005 0.000 0.271 126 L C 0.361 177.148 176.870 -0.138 0.000 1.169 126 L CA -0.095 54.603 54.840 -0.238 0.000 0.836 126 L CB 0.547 42.477 42.059 -0.214 0.000 1.112 126 L HN 0.109 nan 8.230 nan 0.000 0.465 127 K N 2.081 122.400 120.400 -0.136 0.000 2.203 127 K HA 0.410 4.728 4.320 -0.005 0.000 0.251 127 K C -0.944 175.601 176.600 -0.092 0.000 0.944 127 K CA -1.239 54.997 56.287 -0.085 0.000 0.829 127 K CB 1.865 34.332 32.500 -0.056 0.000 1.125 127 K HN 0.187 nan 8.250 nan 0.000 0.430 128 L N 1.825 123.002 121.223 -0.076 0.000 2.640 128 L HA -0.065 4.272 4.340 -0.005 0.000 0.280 128 L C 1.399 178.209 176.870 -0.100 0.000 1.229 128 L CA 1.952 56.746 54.840 -0.076 0.000 0.919 128 L CB -0.527 41.492 42.059 -0.065 0.000 1.168 128 L HN 1.058 nan 8.230 nan 0.000 0.496 129 G N 2.351 111.081 108.800 -0.116 0.000 2.195 129 G HA2 -0.228 3.730 3.960 -0.005 0.000 0.246 129 G HA3 -0.228 3.730 3.960 -0.005 0.000 0.246 129 G C 0.316 174.995 174.900 -0.368 0.000 0.984 129 G CA 0.092 45.075 45.100 -0.195 0.000 0.633 129 G HN 0.583 nan 8.290 nan 0.000 0.525 130 D N 0.018 120.272 120.400 -0.244 0.000 2.400 130 D HA 0.458 5.095 4.640 -0.005 0.000 0.238 130 D C 0.408 176.602 176.300 -0.178 0.000 1.157 130 D CA 0.365 54.231 54.000 -0.223 0.000 0.889 130 D CB 0.178 40.919 40.800 -0.100 0.000 1.199 130 D HN 0.215 nan 8.370 nan 0.000 0.436 131 F N 0.387 120.468 119.950 0.218 0.000 2.388 131 F HA 0.301 4.826 4.527 -0.004 0.000 0.358 131 F C 0.204 176.192 175.800 0.315 0.000 1.122 131 F CA -1.022 57.160 58.000 0.304 0.000 1.056 131 F CB 1.189 40.446 39.000 0.428 0.000 1.155 131 F HN -0.128 nan 8.300 nan 0.000 0.461 132 V N 5.807 125.974 119.914 0.422 0.000 2.288 132 V HA 0.222 4.339 4.120 -0.005 0.000 0.266 132 V C 0.424 176.666 176.094 0.247 0.000 1.048 132 V CA -0.705 61.778 62.300 0.305 0.000 0.842 132 V CB 0.543 32.479 31.823 0.187 0.000 1.064 132 V HN 0.590 nan 8.190 nan 0.000 0.472 133 I N 5.242 125.979 120.570 0.279 0.000 2.741 133 I HA -0.021 4.146 4.170 -0.005 0.000 0.288 133 I C 0.055 176.164 176.117 -0.013 0.000 1.192 133 I CA -0.067 61.302 61.300 0.115 0.000 1.426 133 I CB 0.517 38.676 38.000 0.265 0.000 1.367 133 I HN 0.364 nan 8.210 nan 0.000 0.563 134 L N 8.410 129.506 121.223 -0.211 0.000 2.418 134 L HA 0.042 4.379 4.340 -0.005 0.000 0.274 134 L C 1.287 177.895 176.870 -0.437 0.000 1.135 134 L CA 0.606 55.183 54.840 -0.439 0.000 0.870 134 L CB 0.406 41.933 42.059 -0.886 0.000 1.154 134 L HN 0.588 nan 8.230 nan 0.000 0.462 135 K N 0.051 120.298 120.400 -0.255 0.000 2.355 135 K HA 0.353 4.671 4.320 -0.005 0.000 0.198 135 K C -0.119 176.471 176.600 -0.018 0.000 1.039 135 K CA -0.210 56.045 56.287 -0.052 0.000 1.075 135 K CB 0.789 33.311 32.500 0.037 0.000 0.870 135 K HN 0.452 nan 8.250 nan 0.000 0.540 136 D N 0.058 120.333 120.400 -0.209 0.000 2.764 136 D HA 0.177 4.814 4.640 -0.005 0.000 0.293 136 D C -1.729 174.566 176.300 -0.008 0.000 1.287 136 D CA -0.547 53.443 54.000 -0.016 0.000 0.768 136 D CB 1.205 42.029 40.800 0.041 0.000 1.288 136 D HN 0.319 nan 8.370 nan 0.000 0.426 137 H N -1.002 118.190 119.070 0.204 0.000 3.008 137 H HA 0.659 5.213 4.556 -0.005 0.000 0.354 137 H C -1.002 174.451 175.328 0.209 0.000 1.252 137 H CA -0.986 55.192 56.048 0.218 0.000 1.117 137 H CB 1.314 31.259 29.762 0.306 0.000 1.857 137 H HN 0.245 nan 8.280 nan 0.000 0.547 138 I N 2.527 123.372 120.570 0.459 0.000 2.411 138 I HA 0.094 4.261 4.170 -0.005 0.000 0.284 138 I C -1.054 175.275 176.117 0.354 0.000 1.012 138 I CA -0.613 60.902 61.300 0.359 0.000 1.119 138 I CB 1.755 39.873 38.000 0.196 0.000 1.261 138 I HN 0.584 nan 8.210 nan 0.000 0.448 139 Y N 7.145 127.560 120.300 0.192 0.000 2.724 139 Y HA 0.269 4.816 4.550 -0.005 0.000 0.332 139 Y C 1.051 176.988 175.900 0.062 0.000 1.276 139 Y CA -0.632 57.500 58.100 0.054 0.000 1.597 139 Y CB 0.548 39.015 38.460 0.011 0.000 1.584 139 Y HN 0.658 nan 8.280 nan 0.000 0.478 140 L N 4.813 126.132 121.223 0.161 0.000 2.012 140 L HA -0.186 4.151 4.340 -0.005 0.000 0.210 140 L C -0.721 176.095 176.870 -0.091 0.000 1.073 140 L CA 1.325 56.185 54.840 0.034 0.000 0.748 140 L CB -1.625 40.462 42.059 0.046 0.000 0.891 140 L HN 0.469 nan 8.230 nan 0.000 0.431 141 P HA -0.120 nan 4.420 nan 0.000 0.217 141 P C 1.560 178.555 177.300 -0.507 0.000 1.150 141 P CA 1.601 64.558 63.100 -0.238 0.000 0.832 141 P CB -0.168 31.459 31.700 -0.122 0.000 0.787 142 G N -0.170 107.942 108.800 -1.146 0.000 2.422 142 G HA2 -0.210 3.748 3.960 -0.005 0.000 0.218 142 G HA3 -0.210 3.748 3.960 -0.005 0.000 0.218 142 G C 1.464 176.146 174.900 -0.363 0.000 1.146 142 G CA 0.465 44.911 45.100 -1.091 0.000 0.769 142 G HN 0.222 nan 8.290 nan 0.000 0.547 143 L N 0.723 121.814 121.223 -0.220 0.000 2.141 143 L HA 0.102 4.439 4.340 -0.005 0.000 0.209 143 L C 2.516 179.342 176.870 -0.073 0.000 1.094 143 L CA 0.384 55.180 54.840 -0.073 0.000 0.763 143 L CB -0.862 41.188 42.059 -0.014 0.000 0.908 143 L HN 0.320 nan 8.230 nan 0.000 0.437 144 G N -0.265 108.474 108.800 -0.102 0.000 2.467 144 G HA2 0.100 4.058 3.960 -0.005 0.000 0.243 144 G HA3 0.100 4.058 3.960 -0.005 0.000 0.243 144 G C 0.366 175.215 174.900 -0.085 0.000 1.521 144 G CA -0.437 44.617 45.100 -0.076 0.000 1.055 144 G HN 0.145 nan 8.290 nan 0.000 0.553 145 L N 0.172 121.352 121.223 -0.072 0.000 3.062 145 L HA 0.301 4.638 4.340 -0.005 0.000 0.255 145 L C 0.623 177.447 176.870 -0.076 0.000 1.274 145 L CA 0.022 54.825 54.840 -0.063 0.000 1.047 145 L CB -0.010 42.028 42.059 -0.035 0.000 1.402 145 L HN 0.420 nan 8.230 nan 0.000 0.550 146 N N -0.233 118.395 118.700 -0.121 0.000 2.401 146 N HA 0.071 4.809 4.740 -0.005 0.000 0.264 146 N C 0.003 175.412 175.510 -0.169 0.000 1.238 146 N CA -0.251 52.733 53.050 -0.110 0.000 0.889 146 N CB 0.391 38.829 38.487 -0.081 0.000 1.196 146 N HN 0.178 nan 8.380 nan 0.000 0.511 147 N N 1.751 120.333 118.700 -0.195 0.000 2.497 147 N HA 0.025 4.762 4.740 -0.005 0.000 0.268 147 N C 1.080 176.605 175.510 0.025 0.000 1.171 147 N CA 0.083 53.042 53.050 -0.151 0.000 0.948 147 N CB 0.939 39.377 38.487 -0.081 0.000 1.069 147 N HN 0.282 nan 8.380 nan 0.000 0.460 148 I N 3.734 124.405 120.570 0.167 0.000 2.502 148 I HA -0.237 3.930 4.170 -0.005 0.000 0.258 148 I C 1.298 177.396 176.117 -0.032 0.000 1.172 148 I CA 1.145 62.482 61.300 0.061 0.000 1.430 148 I CB 0.255 38.287 38.000 0.054 0.000 1.086 148 I HN 0.599 nan 8.210 nan 0.000 0.440 149 L N 0.039 121.240 121.223 -0.035 0.000 2.592 149 L HA 0.118 4.455 4.340 -0.005 0.000 0.227 149 L C 0.662 177.473 176.870 -0.098 0.000 1.127 149 L CA -0.400 54.365 54.840 -0.125 0.000 0.884 149 L CB 0.095 42.050 42.059 -0.173 0.000 1.065 149 L HN -0.093 nan 8.230 nan 0.000 0.457 150 V N 1.151 121.030 119.914 -0.059 0.000 2.694 150 V HA 0.369 4.487 4.120 -0.005 0.000 0.306 150 V C 0.877 176.936 176.094 -0.058 0.000 1.054 150 V CA 0.866 63.135 62.300 -0.052 0.000 1.161 150 V CB 0.078 31.877 31.823 -0.040 0.000 0.916 150 V HN 0.557 nan 8.190 nan 0.000 0.490 151 G N 5.994 114.762 108.800 -0.054 0.000 2.462 151 G HA2 -0.019 3.938 3.960 -0.005 0.000 0.685 151 G HA3 -0.019 3.938 3.960 -0.005 0.000 0.685 151 G C -2.873 171.992 174.900 -0.058 0.000 1.295 151 G CA -0.679 44.391 45.100 -0.049 0.000 0.941 151 G HN 0.732 nan 8.290 nan 0.000 0.554 152 P HA 0.165 nan 4.420 nan 0.000 0.262 152 P C 0.023 177.295 177.300 -0.046 0.000 1.182 152 P CA 0.023 63.098 63.100 -0.041 0.000 0.761 152 P CB 0.380 32.066 31.700 -0.023 0.000 0.795 153 N N 2.943 121.610 118.700 -0.056 0.000 2.492 153 N HA -0.041 4.696 4.740 -0.005 0.000 0.262 153 N C 0.003 175.537 175.510 0.040 0.000 1.202 153 N CA 0.130 53.161 53.050 -0.032 0.000 0.926 153 N CB 0.234 38.693 38.487 -0.048 0.000 1.078 153 N HN 0.168 nan 8.380 nan 0.000 0.454 154 Q N 2.701 122.571 119.800 0.118 0.000 2.553 154 Q HA 0.054 4.391 4.340 -0.005 0.000 0.221 154 Q C 0.357 176.486 176.000 0.216 0.000 1.219 154 Q CA -0.164 55.759 55.803 0.200 0.000 0.955 154 Q CB 0.773 29.709 28.738 0.330 0.000 1.399 154 Q HN 0.668 nan 8.270 nan 0.000 0.551 155 E N 1.493 121.743 120.200 0.084 0.000 2.171 155 E HA -0.193 4.154 4.350 -0.005 0.000 0.197 155 E C 1.436 178.002 176.600 -0.056 0.000 0.997 155 E CA 1.170 57.582 56.400 0.020 0.000 0.810 155 E CB 0.123 29.816 29.700 -0.011 0.000 0.738 155 E HN 0.609 nan 8.360 nan 0.000 0.467 156 A N -0.203 122.543 122.820 -0.123 0.000 2.024 156 A HA -0.156 4.162 4.320 -0.005 0.000 0.220 156 A C 1.690 178.954 177.584 -0.532 0.000 1.164 156 A CA 1.204 53.016 52.037 -0.376 0.000 0.643 156 A CB -0.461 18.198 19.000 -0.568 0.000 0.806 156 A HN 0.186 nan 8.150 nan 0.000 0.451 157 F N -1.867 118.058 119.950 -0.042 0.000 2.694 157 F HA 0.447 4.971 4.527 -0.004 0.000 0.292 157 F C 1.320 176.906 175.800 -0.356 0.000 1.121 157 F CA 0.579 58.523 58.000 -0.093 0.000 1.352 157 F CB 0.472 39.495 39.000 0.037 0.000 1.107 157 F HN 0.370 nan 8.300 nan 0.000 0.597 158 G N -0.974 107.617 108.800 -0.348 0.000 2.349 158 G HA2 0.338 4.295 3.960 -0.005 0.000 0.294 158 G HA3 0.338 4.295 3.960 -0.005 0.000 0.294 158 G C -1.343 173.386 174.900 -0.286 0.000 1.380 158 G CA -0.616 44.057 45.100 -0.713 0.000 0.811 158 G HN -0.151 nan 8.290 nan 0.000 0.519 159 T N -1.249 113.218 114.554 -0.146 0.000 2.816 159 T HA 0.383 4.731 4.350 -0.005 0.000 0.282 159 T C 1.805 176.561 174.700 0.093 0.000 0.993 159 T CA 0.176 62.288 62.100 0.020 0.000 0.994 159 T CB 1.176 70.066 68.868 0.037 0.000 1.025 159 T HN 0.701 nan 8.240 nan 0.000 0.529 160 R N 0.935 121.399 120.500 -0.061 0.000 2.081 160 R HA 0.067 4.405 4.340 -0.005 0.000 0.235 160 R C -0.027 175.967 176.300 -0.511 0.000 1.131 160 R CA 1.688 57.569 56.100 -0.365 0.000 0.960 160 R CB -0.327 29.585 30.300 -0.647 0.000 0.856 160 R HN 0.554 nan 8.270 nan 0.000 0.436 161 F N 2.704 122.707 119.950 0.089 0.000 2.366 161 F HA 0.427 4.951 4.527 -0.005 0.000 0.357 161 F C -1.998 173.854 175.800 0.087 0.000 1.107 161 F CA -2.849 55.197 58.000 0.077 0.000 1.208 161 F CB 1.038 40.069 39.000 0.053 0.000 1.464 161 F HN -0.008 nan 8.300 nan 0.000 0.501 162 P HA 0.255 nan 4.420 nan 0.000 0.271 162 P C -0.356 177.037 177.300 0.156 0.000 1.216 162 P CA -0.083 63.127 63.100 0.184 0.000 0.771 162 P CB 1.332 33.159 31.700 0.212 0.000 0.864 163 A N 3.474 126.361 122.820 0.112 0.000 2.340 163 A HA 0.334 4.651 4.320 -0.005 0.000 0.268 163 A C 0.763 178.381 177.584 0.057 0.000 1.100 163 A CA -0.525 51.561 52.037 0.081 0.000 0.803 163 A CB -0.044 18.990 19.000 0.057 0.000 1.043 163 A HN 0.623 nan 8.150 nan 0.000 0.488 164 L N 2.096 123.346 121.223 0.044 0.000 2.928 164 L HA 0.157 4.494 4.340 -0.005 0.000 0.246 164 L C 1.049 177.903 176.870 -0.028 0.000 1.239 164 L CA -0.050 54.788 54.840 -0.004 0.000 1.035 164 L CB 0.132 42.188 42.059 -0.005 0.000 1.360 164 L HN 0.695 nan 8.230 nan 0.000 0.529 165 S N 1.072 116.771 115.700 -0.002 0.000 2.525 165 S HA -0.004 4.463 4.470 -0.005 0.000 0.285 165 S C 1.119 175.713 174.600 -0.011 0.000 1.283 165 S CA 0.060 58.261 58.200 0.001 0.000 1.072 165 S CB -0.024 63.183 63.200 0.012 0.000 0.867 165 S HN 0.646 nan 8.310 nan 0.000 0.492 166 N N 2.600 121.300 118.700 0.001 0.000 2.721 166 N HA -0.234 4.504 4.740 -0.005 0.000 0.249 166 N C 0.826 176.308 175.510 -0.046 0.000 1.072 166 N CA 1.057 54.111 53.050 0.006 0.000 0.710 166 N CB -1.339 37.154 38.487 0.009 0.000 0.993 166 N HN 0.739 nan 8.380 nan 0.000 0.547 167 A N -0.810 121.939 122.820 -0.119 0.000 1.917 167 A HA -0.124 4.193 4.320 -0.005 0.000 0.219 167 A C 0.630 177.925 177.584 -0.481 0.000 1.182 167 A CA 1.477 53.316 52.037 -0.330 0.000 0.633 167 A CB -0.413 18.288 19.000 -0.498 0.000 0.819 167 A HN 0.471 nan 8.150 nan 0.000 0.448 168 Y N 1.171 121.465 120.300 -0.011 0.000 2.751 168 Y HA 0.219 4.767 4.550 -0.004 0.000 0.333 168 Y C 0.259 176.182 175.900 0.037 0.000 1.122 168 Y CA -1.210 56.897 58.100 0.012 0.000 1.367 168 Y CB 0.020 38.482 38.460 0.003 0.000 1.242 168 Y HN 0.279 nan 8.280 nan 0.000 0.505 169 D N 3.900 124.358 120.400 0.097 0.000 2.662 169 D HA -0.133 4.504 4.640 -0.005 0.000 0.237 169 D C 1.329 177.690 176.300 0.101 0.000 1.154 169 D CA 0.302 54.345 54.000 0.071 0.000 0.861 169 D CB 0.807 41.631 40.800 0.040 0.000 1.146 169 D HN 0.763 nan 8.370 nan 0.000 0.518 170 R N 3.320 123.866 120.500 0.077 0.000 2.120 170 R HA -0.158 4.180 4.340 -0.005 0.000 0.234 170 R C 0.854 177.186 176.300 0.054 0.000 1.123 170 R CA 1.016 57.161 56.100 0.076 0.000 0.975 170 R CB -0.038 30.296 30.300 0.057 0.000 0.866 170 R HN 0.306 nan 8.270 nan 0.000 0.446 171 D N 1.278 121.695 120.400 0.029 0.000 2.117 171 D HA -0.060 4.578 4.640 -0.005 0.000 0.198 171 D C 2.150 178.437 176.300 -0.022 0.000 0.982 171 D CA 1.024 55.025 54.000 0.002 0.000 0.828 171 D CB -0.099 40.695 40.800 -0.010 0.000 0.967 171 D HN 0.237 nan 8.370 nan 0.000 0.464 172 L N 0.380 121.591 121.223 -0.020 0.000 2.056 172 L HA -0.106 4.232 4.340 -0.005 0.000 0.207 172 L C 2.585 179.400 176.870 -0.091 0.000 1.078 172 L CA 0.980 55.759 54.840 -0.101 0.000 0.749 172 L CB -0.237 41.795 42.059 -0.045 0.000 0.901 172 L HN -0.048 nan 8.230 nan 0.000 0.433 173 R N 0.240 120.801 120.500 0.103 0.000 2.083 173 R HA -0.214 4.123 4.340 -0.005 0.000 0.237 173 R C 2.358 178.718 176.300 0.101 0.000 1.137 173 R CA 1.635 57.849 56.100 0.192 0.000 0.951 173 R CB -0.294 30.129 30.300 0.204 0.000 0.851 173 R HN 0.268 nan 8.270 nan 0.000 0.434 174 K N 0.802 121.232 120.400 0.050 0.000 2.026 174 K HA -0.184 4.133 4.320 -0.005 0.000 0.208 174 K C 2.066 178.665 176.600 -0.001 0.000 1.048 174 K CA 1.273 57.577 56.287 0.029 0.000 0.929 174 K CB -0.160 32.350 32.500 0.015 0.000 0.713 174 K HN 0.033 nan 8.250 nan 0.000 0.439 175 L N 1.332 122.523 121.223 -0.054 0.000 2.012 175 L HA -0.118 4.219 4.340 -0.005 0.000 0.210 175 L C 2.306 179.121 176.870 -0.091 0.000 1.073 175 L CA 2.232 57.016 54.840 -0.094 0.000 0.748 175 L CB -0.987 40.975 42.059 -0.161 0.000 0.891 175 L HN 0.280 nan 8.230 nan 0.000 0.431 176 A N -1.252 121.463 122.820 -0.174 0.000 1.908 176 A HA -0.160 4.157 4.320 -0.005 0.000 0.218 176 A C 2.285 180.082 177.584 0.354 0.000 1.181 176 A CA 2.090 54.075 52.037 -0.086 0.000 0.627 176 A CB -1.112 17.676 19.000 -0.354 0.000 0.818 176 A HN 0.330 nan 8.150 nan 0.000 0.445 177 V N -0.325 119.723 119.914 0.224 0.000 2.358 177 V HA -0.235 3.882 4.120 -0.005 0.000 0.246 177 V C 2.767 178.882 176.094 0.036 0.000 1.047 177 V CA 2.003 64.399 62.300 0.160 0.000 1.035 177 V CB -0.679 31.209 31.823 0.108 0.000 0.658 177 V HN 0.535 nan 8.190 nan 0.000 0.452 178 Q N -0.199 119.614 119.800 0.022 0.000 2.050 178 Q HA -0.156 4.181 4.340 -0.005 0.000 0.202 178 Q C 2.358 178.337 176.000 -0.034 0.000 0.980 178 Q CA 1.752 57.544 55.803 -0.019 0.000 0.840 178 Q CB -0.538 28.190 28.738 -0.016 0.000 0.898 178 Q HN 0.553 nan 8.270 nan 0.000 0.424 179 V N 0.964 120.894 119.914 0.028 0.000 2.295 179 V HA -0.283 3.835 4.120 -0.005 0.000 0.246 179 V C 2.434 178.458 176.094 -0.117 0.000 1.049 179 V CA 1.807 64.141 62.300 0.057 0.000 1.024 179 V CB -1.178 30.761 31.823 0.194 0.000 0.648 179 V HN 0.354 nan 8.190 nan 0.000 0.447 180 A N -0.418 122.247 122.820 -0.258 0.000 1.883 180 A HA -0.232 4.085 4.320 -0.005 0.000 0.217 180 A C 2.218 179.278 177.584 -0.874 0.000 1.186 180 A CA 1.840 53.154 52.037 -1.205 0.000 0.624 180 A CB -0.462 17.907 19.000 -1.052 0.000 0.822 180 A HN 0.547 nan 8.150 nan 0.000 0.444 181 E N 0.032 119.990 120.200 -0.404 0.000 2.038 181 E HA -0.213 4.134 4.350 -0.005 0.000 0.195 181 E C 1.930 178.408 176.600 -0.205 0.000 1.000 181 E CA 1.581 57.827 56.400 -0.257 0.000 0.803 181 E CB -0.493 29.122 29.700 -0.140 0.000 0.750 181 E HN 0.789 nan 8.360 nan 0.000 0.448 182 E N 0.473 120.580 120.200 -0.154 0.000 2.160 182 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 182 E C 1.210 177.769 176.600 -0.069 0.000 0.991 182 E CA 1.075 57.425 56.400 -0.083 0.000 0.810 182 E CB -0.189 29.485 29.700 -0.043 0.000 0.742 182 E HN 0.218 nan 8.360 nan 0.000 0.466 183 N N -1.084 117.543 118.700 -0.122 0.000 2.270 183 N HA 0.124 4.862 4.740 -0.005 0.000 0.198 183 N C 0.354 175.894 175.510 0.050 0.000 1.117 183 N CA 0.461 53.518 53.050 0.011 0.000 0.845 183 N CB 1.490 40.085 38.487 0.179 0.000 0.980 183 N HN 0.192 nan 8.380 nan 0.000 0.486 184 G N 0.959 109.705 108.800 -0.089 0.000 2.136 184 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.242 184 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.242 184 G C 0.210 175.146 174.900 0.061 0.000 0.989 184 G CA 0.465 45.557 45.100 -0.012 0.000 0.682 184 G HN 0.493 nan 8.290 nan 0.000 0.522 185 F N -1.191 118.716 119.950 -0.072 0.000 2.805 185 F HA 0.599 5.123 4.527 -0.005 0.000 0.317 185 F C 1.388 177.112 175.800 -0.128 0.000 1.146 185 F CA -0.316 57.631 58.000 -0.088 0.000 1.265 185 F CB -0.180 38.777 39.000 -0.071 0.000 0.992 185 F HN 0.070 nan 8.300 nan 0.000 0.511 186 G N 2.073 110.675 108.800 -0.330 0.000 2.450 186 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.220 186 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.220 186 G C 1.587 176.396 174.900 -0.151 0.000 1.130 186 G CA 1.145 46.076 45.100 -0.282 0.000 0.760 186 G HN 0.563 nan 8.290 nan 0.000 0.557 187 N N 0.979 119.626 118.700 -0.089 0.000 2.289 187 N HA -0.073 4.664 4.740 -0.005 0.000 0.184 187 N C 2.021 177.507 175.510 -0.040 0.000 1.016 187 N CA 0.820 53.829 53.050 -0.069 0.000 0.872 187 N CB -0.453 38.019 38.487 -0.027 0.000 0.973 187 N HN 0.386 nan 8.380 nan 0.000 0.433 188 L N 0.756 121.990 121.223 0.018 0.000 2.478 188 L HA 0.131 4.468 4.340 -0.005 0.000 0.223 188 L C 0.302 177.256 176.870 0.141 0.000 1.140 188 L CA 0.087 54.949 54.840 0.037 0.000 0.842 188 L CB 0.140 42.175 42.059 -0.040 0.000 0.953 188 L HN -0.060 nan 8.230 nan 0.000 0.452 189 V N 0.372 120.322 119.914 0.059 0.000 2.383 189 V HA 0.271 4.388 4.120 -0.005 0.000 0.275 189 V C -0.078 176.008 176.094 -0.014 0.000 1.036 189 V CA -0.545 61.839 62.300 0.139 0.000 0.889 189 V CB 0.894 32.739 31.823 0.038 0.000 0.985 189 V HN 0.156 nan 8.190 nan 0.000 0.459 190 H N 3.418 122.595 119.070 0.180 0.000 2.797 190 H HA 0.614 5.168 4.556 -0.004 0.000 0.362 190 H C -1.026 174.402 175.328 0.165 0.000 1.183 190 H CA -0.868 55.261 56.048 0.136 0.000 1.197 190 H CB 2.594 32.417 29.762 0.102 0.000 1.835 190 H HN 0.557 nan 8.280 nan 0.000 0.567 191 Q N 0.226 120.174 119.800 0.247 0.000 2.375 191 Q HA 0.597 4.934 4.340 -0.005 0.000 0.271 191 Q C -0.553 175.528 176.000 0.134 0.000 1.074 191 Q CA -1.037 54.870 55.803 0.173 0.000 0.808 191 Q CB 3.418 32.236 28.738 0.134 0.000 1.327 191 Q HN 0.895 nan 8.270 nan 0.000 0.441 192 G N -0.044 108.807 108.800 0.085 0.000 2.488 192 G HA2 0.435 4.393 3.960 -0.005 0.000 0.301 192 G HA3 0.435 4.393 3.960 -0.005 0.000 0.301 192 G C -1.628 173.291 174.900 0.031 0.000 1.339 192 G CA -0.524 44.615 45.100 0.065 0.000 0.803 192 G HN 0.327 nan 8.290 nan 0.000 0.482 193 V N 0.705 120.648 119.914 0.048 0.000 2.407 193 V HA 0.443 4.560 4.120 -0.005 0.000 0.278 193 V C -0.750 175.410 176.094 0.111 0.000 1.037 193 V CA -0.524 61.814 62.300 0.063 0.000 0.900 193 V CB 1.049 32.912 31.823 0.067 0.000 0.983 193 V HN 0.655 nan 8.190 nan 0.000 0.459 194 Y N 4.996 125.295 120.300 -0.002 0.000 2.330 194 Y HA 0.645 5.193 4.550 -0.004 0.000 0.336 194 Y C -0.294 175.661 175.900 0.091 0.000 1.036 194 Y CA -0.527 57.591 58.100 0.030 0.000 1.125 194 Y CB 1.737 40.193 38.460 -0.007 0.000 1.194 194 Y HN 0.449 nan 8.280 nan 0.000 0.469 195 V N 8.815 128.584 119.914 -0.242 0.000 2.459 195 V HA 0.416 4.533 4.120 -0.005 0.000 0.295 195 V C -0.648 175.268 176.094 -0.298 0.000 1.029 195 V CA -0.933 61.305 62.300 -0.103 0.000 0.874 195 V CB 1.449 33.242 31.823 -0.050 0.000 0.985 195 V HN 0.961 nan 8.190 nan 0.000 0.438 196 M N 6.413 126.027 119.600 0.022 0.000 2.120 196 M HA 0.421 4.899 4.480 -0.005 0.000 0.354 196 M C -0.427 175.915 176.300 0.071 0.000 1.287 196 M CA -0.192 55.167 55.300 0.099 0.000 1.103 196 M CB 0.560 33.344 32.600 0.306 0.000 1.623 196 M HN 0.822 nan 8.290 nan 0.000 0.471 197 N N 3.691 122.411 118.700 0.033 0.000 2.426 197 N HA 0.316 5.054 4.740 -0.005 0.000 0.257 197 N C 0.906 176.469 175.510 0.090 0.000 1.002 197 N CA 0.086 53.160 53.050 0.041 0.000 0.942 197 N CB 1.512 40.002 38.487 0.004 0.000 1.112 197 N HN 0.823 nan 8.380 nan 0.000 0.499 198 G N 2.507 111.365 108.800 0.096 0.000 2.503 198 G HA2 0.048 4.005 3.960 -0.005 0.000 0.221 198 G HA3 0.048 4.005 3.960 -0.005 0.000 0.221 198 G C 0.839 175.829 174.900 0.149 0.000 1.131 198 G CA 0.815 45.992 45.100 0.129 0.000 0.756 198 G HN 1.168 nan 8.290 nan 0.000 0.572 199 G N -0.170 108.664 108.800 0.056 0.000 2.693 199 G HA2 -0.099 3.859 3.960 -0.005 0.000 0.226 199 G HA3 -0.099 3.859 3.960 -0.005 0.000 0.226 199 G C -1.081 173.796 174.900 -0.038 0.000 1.354 199 G CA 0.202 45.278 45.100 -0.041 0.000 0.873 199 G HN 0.484 nan 8.290 nan 0.000 0.562 200 P HA 0.281 nan 4.420 nan 0.000 0.261 200 P C 0.565 177.594 177.300 -0.451 0.000 1.268 200 P CA 0.086 62.909 63.100 -0.461 0.000 0.833 200 P CB -0.048 31.308 31.700 -0.572 0.000 1.231 201 C N 0.990 120.131 119.300 -0.265 0.000 2.653 201 C HA 0.134 4.592 4.460 -0.005 0.000 0.421 201 C C 1.085 175.936 174.990 -0.233 0.000 1.334 201 C CA -0.237 58.652 59.018 -0.215 0.000 1.885 201 C CB -1.513 26.174 27.740 -0.089 0.000 2.645 201 C HN 0.250 nan 8.230 nan 0.000 0.601 202 Y N 1.071 121.326 120.300 -0.076 0.000 2.511 202 Y HA 0.131 4.678 4.550 -0.004 0.000 0.347 202 Y C 1.072 176.947 175.900 -0.043 0.000 1.257 202 Y CA 0.071 58.138 58.100 -0.056 0.000 1.469 202 Y CB 0.422 38.855 38.460 -0.045 0.000 1.353 202 Y HN 0.598 nan 8.280 nan 0.000 0.617 203 E N 0.604 120.892 120.200 0.147 0.000 2.384 203 E HA 0.076 4.423 4.350 -0.005 0.000 0.266 203 E C 0.067 176.699 176.600 0.053 0.000 1.012 203 E CA -0.205 56.234 56.400 0.065 0.000 0.901 203 E CB 0.221 29.945 29.700 0.040 0.000 0.967 203 E HN 0.524 nan 8.360 nan 0.000 0.435 204 T N 0.285 114.857 114.554 0.030 0.000 2.802 204 T HA 0.104 4.451 4.350 -0.005 0.000 0.305 204 T C -1.730 172.975 174.700 0.009 0.000 1.053 204 T CA -1.437 60.674 62.100 0.018 0.000 1.058 204 T CB 0.687 69.561 68.868 0.010 0.000 0.988 204 T HN 0.145 nan 8.240 nan 0.000 0.539 205 P HA -0.056 nan 4.420 nan 0.000 0.215 205 P C 1.718 179.017 177.300 -0.002 0.000 1.153 205 P CA 1.641 64.739 63.100 -0.004 0.000 0.853 205 P CB -0.361 31.335 31.700 -0.007 0.000 0.788 206 A N -0.105 122.715 122.820 -0.001 0.000 1.902 206 A HA -0.251 4.067 4.320 -0.005 0.000 0.217 206 A C 2.144 179.729 177.584 0.001 0.000 1.181 206 A CA 1.816 53.853 52.037 -0.000 0.000 0.623 206 A CB -1.258 17.742 19.000 0.000 0.000 0.818 206 A HN 0.190 nan 8.150 nan 0.000 0.443 207 E N -0.895 119.306 120.200 0.003 0.000 2.077 207 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 207 E C 2.076 178.676 176.600 0.000 0.000 0.989 207 E CA 1.304 57.706 56.400 0.003 0.000 0.800 207 E CB -0.366 29.337 29.700 0.006 0.000 0.746 207 E HN 0.686 nan 8.360 nan 0.000 0.452 208 C N 0.442 119.741 119.300 -0.001 0.000 2.429 208 C HA -0.115 4.342 4.460 -0.005 0.000 0.277 208 C C 2.846 177.833 174.990 -0.006 0.000 1.262 208 C CA 1.163 60.178 59.018 -0.006 0.000 1.733 208 C CB -0.958 26.777 27.740 -0.008 0.000 2.010 208 C HN 0.515 nan 8.230 nan 0.000 0.483 209 T N 0.955 115.506 114.554 -0.005 0.000 2.708 209 T HA -0.256 4.091 4.350 -0.005 0.000 0.266 209 T C 1.821 176.520 174.700 -0.000 0.000 1.037 209 T CA 1.834 63.932 62.100 -0.003 0.000 1.146 209 T CB -0.387 68.479 68.868 -0.003 0.000 0.865 209 T HN 0.612 nan 8.240 nan 0.000 0.435 210 M N 0.647 120.248 119.600 0.001 0.000 2.080 210 M HA -0.082 4.395 4.480 -0.005 0.000 0.260 210 M C 2.036 178.339 176.300 0.005 0.000 1.068 210 M CA 1.739 57.041 55.300 0.004 0.000 1.109 210 M CB -0.345 32.258 32.600 0.004 0.000 1.342 210 M HN 0.215 nan 8.290 nan 0.000 0.405 211 L N 0.136 121.360 121.223 0.001 0.000 2.046 211 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 211 L C 2.527 179.398 176.870 0.001 0.000 1.077 211 L CA 0.757 55.597 54.840 0.000 0.000 0.747 211 L CB -0.848 41.204 42.059 -0.011 0.000 0.896 211 L HN 0.403 nan 8.230 nan 0.000 0.432 212 L N 0.239 121.460 121.223 -0.002 0.000 2.046 212 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 212 L C 2.136 179.009 176.870 0.006 0.000 1.077 212 L CA 1.778 56.617 54.840 -0.000 0.000 0.747 212 L CB -0.699 41.358 42.059 -0.004 0.000 0.896 212 L HN 0.234 nan 8.230 nan 0.000 0.432 213 N N -0.749 117.955 118.700 0.007 0.000 2.453 213 N HA -0.105 4.633 4.740 -0.005 0.000 0.183 213 N C 1.611 177.130 175.510 0.015 0.000 1.041 213 N CA 1.219 54.274 53.050 0.010 0.000 0.900 213 N CB -0.267 38.225 38.487 0.008 0.000 0.961 213 N HN 0.459 nan 8.380 nan 0.000 0.443 214 M N -0.877 118.733 119.600 0.017 0.000 2.659 214 M HA 0.109 4.586 4.480 -0.005 0.000 0.243 214 M C 0.725 177.043 176.300 0.029 0.000 1.111 214 M CA 0.364 55.679 55.300 0.024 0.000 1.070 214 M CB 0.259 32.876 32.600 0.027 0.000 1.525 214 M HN 0.205 nan 8.290 nan 0.000 0.517 215 G N 0.373 109.188 108.800 0.025 0.000 2.130 215 G HA2 -0.198 3.760 3.960 -0.005 0.000 0.216 215 G HA3 -0.198 3.760 3.960 -0.005 0.000 0.216 215 G C -0.211 174.708 174.900 0.031 0.000 0.999 215 G CA -0.564 44.553 45.100 0.029 0.000 0.686 215 G HN 0.462 nan 8.290 nan 0.000 0.515 216 C N 0.766 120.080 119.300 0.023 0.000 2.388 216 C HA 0.543 5.000 4.460 -0.005 0.000 0.362 216 C C 1.396 176.390 174.990 0.007 0.000 1.266 216 C CA -0.315 58.712 59.018 0.017 0.000 2.028 216 C CB 1.027 28.766 27.740 -0.002 0.000 2.440 216 C HN 0.506 nan 8.230 nan 0.000 0.547 217 D N 0.577 120.984 120.400 0.013 0.000 2.338 217 D HA 0.067 4.705 4.640 -0.005 0.000 0.224 217 D C 0.483 176.779 176.300 -0.005 0.000 0.967 217 D CA 1.195 55.200 54.000 0.009 0.000 0.896 217 D CB 0.527 41.345 40.800 0.031 0.000 1.028 217 D HN 0.535 nan 8.370 nan 0.000 0.493 218 V N -1.188 118.721 119.914 -0.008 0.000 3.040 218 V HA 0.708 4.826 4.120 -0.005 0.000 0.312 218 V C -0.572 175.409 176.094 -0.188 0.000 1.115 218 V CA -1.017 61.263 62.300 -0.033 0.000 0.998 218 V CB 2.585 34.450 31.823 0.071 0.000 1.042 218 V HN -0.163 nan 8.190 nan 0.000 0.433 219 V N 1.924 121.710 119.914 -0.213 0.000 2.638 219 V HA 1.024 5.141 4.120 -0.005 0.000 0.306 219 V C 0.172 176.083 176.094 -0.305 0.000 1.052 219 V CA 0.821 62.909 62.300 -0.353 0.000 0.885 219 V CB 1.366 33.095 31.823 -0.157 0.000 0.999 219 V HN 1.661 nan 8.190 nan 0.000 0.424 220 G N 4.442 112.940 108.800 -0.503 0.000 2.866 220 G HA2 0.548 4.506 3.960 -0.005 0.000 0.289 220 G HA3 0.548 4.506 3.960 -0.005 0.000 0.289 220 G C -0.539 174.437 174.900 0.127 0.000 1.396 220 G CA -0.634 44.471 45.100 0.007 0.000 0.848 220 G HN 0.690 nan 8.290 nan 0.000 0.515 221 M N 0.834 120.602 119.600 0.280 0.000 2.496 221 M HA 0.284 4.761 4.480 -0.005 0.000 0.330 221 M C 0.573 177.100 176.300 0.377 0.000 1.133 221 M CA -0.212 55.268 55.300 0.301 0.000 0.964 221 M CB 0.816 33.603 32.600 0.312 0.000 1.401 221 M HN 0.536 nan 8.290 nan 0.000 0.520 222 S N -2.332 113.614 115.700 0.410 0.000 2.911 222 S HA 0.724 5.191 4.470 -0.005 0.000 0.319 222 S C 0.539 175.221 174.600 0.137 0.000 1.154 222 S CA 0.228 58.614 58.200 0.309 0.000 0.857 222 S CB 2.090 65.527 63.200 0.395 0.000 1.279 222 S HN 0.218 nan 8.310 nan 0.000 0.593 223 T N 0.661 115.220 114.554 0.008 0.000 13.229 223 T HA -0.213 4.134 4.350 -0.005 0.000 0.418 223 T C 1.273 175.866 174.700 -0.177 0.000 1.449 223 T CA 1.335 63.361 62.100 -0.123 0.000 2.373 223 T CB -1.875 66.812 68.868 -0.302 0.000 2.798 223 T HN 0.674 nan 8.240 nan 0.000 0.615 224 I N 2.542 122.970 120.570 -0.237 0.000 2.145 224 I HA -0.114 4.053 4.170 -0.005 0.000 0.244 224 I C -0.503 175.290 176.117 -0.539 0.000 1.075 224 I CA 2.120 63.137 61.300 -0.471 0.000 1.332 224 I CB -2.743 34.800 38.000 -0.763 0.000 1.033 224 I HN 0.384 nan 8.210 nan 0.000 0.410 225 P HA -0.138 nan 4.420 nan 0.000 0.216 225 P C 1.626 178.820 177.300 -0.177 0.000 1.153 225 P CA 1.412 64.362 63.100 -0.249 0.000 0.848 225 P CB -0.013 31.649 31.700 -0.062 0.000 0.787 226 E N -0.627 119.483 120.200 -0.149 0.000 2.077 226 E HA -0.114 4.233 4.350 -0.005 0.000 0.193 226 E C 1.990 178.521 176.600 -0.115 0.000 0.989 226 E CA 1.024 57.352 56.400 -0.120 0.000 0.800 226 E CB -0.740 28.903 29.700 -0.095 0.000 0.746 226 E HN -0.005 nan 8.360 nan 0.000 0.452 227 V N 0.740 120.574 119.914 -0.133 0.000 2.407 227 V HA -0.235 3.882 4.120 -0.005 0.000 0.248 227 V C 2.246 178.272 176.094 -0.113 0.000 1.055 227 V CA 1.279 63.503 62.300 -0.127 0.000 1.049 227 V CB -0.324 31.432 31.823 -0.113 0.000 0.662 227 V HN 0.146 nan 8.190 nan 0.000 0.455 228 V N -0.249 119.587 119.914 -0.131 0.000 2.270 228 V HA -0.217 3.900 4.120 -0.005 0.000 0.245 228 V C 2.332 178.415 176.094 -0.019 0.000 1.043 228 V CA 1.725 63.987 62.300 -0.063 0.000 1.014 228 V CB -0.490 31.279 31.823 -0.091 0.000 0.645 228 V HN 0.363 nan 8.190 nan 0.000 0.447 229 I N 0.709 121.243 120.570 -0.060 0.000 2.163 229 I HA -0.258 3.909 4.170 -0.005 0.000 0.243 229 I C 2.720 178.845 176.117 0.013 0.000 1.085 229 I CA 2.023 63.300 61.300 -0.038 0.000 1.347 229 I CB -1.780 36.153 38.000 -0.111 0.000 1.044 229 I HN 0.309 nan 8.210 nan 0.000 0.408 230 A N 0.936 123.738 122.820 -0.030 0.000 1.851 230 A HA -0.226 4.091 4.320 -0.005 0.000 0.216 230 A C 2.402 179.985 177.584 -0.002 0.000 1.195 230 A CA 1.604 53.626 52.037 -0.024 0.000 0.622 230 A CB -0.497 18.473 19.000 -0.050 0.000 0.831 230 A HN 0.243 nan 8.150 nan 0.000 0.444 231 R N -0.817 119.674 120.500 -0.014 0.000 2.081 231 R HA -0.136 4.202 4.340 -0.005 0.000 0.235 231 R C 2.160 178.487 176.300 0.046 0.000 1.131 231 R CA 1.541 57.636 56.100 -0.009 0.000 0.960 231 R CB -1.414 28.864 30.300 -0.037 0.000 0.856 231 R HN 0.878 nan 8.270 nan 0.000 0.436 232 H N 0.566 119.628 119.070 -0.013 0.000 2.353 232 H HA -0.152 4.402 4.556 -0.004 0.000 0.298 232 H C 1.289 176.638 175.328 0.035 0.000 1.103 232 H CA 2.049 58.104 56.048 0.011 0.000 1.293 232 H CB 0.187 29.952 29.762 0.005 0.000 1.372 232 H HN 0.362 nan 8.280 nan 0.000 0.501 233 C N -0.511 118.788 119.300 -0.001 0.000 2.693 233 C HA 0.570 5.027 4.460 -0.005 0.000 0.286 233 C C 1.629 176.614 174.990 -0.008 0.000 1.277 233 C CA 0.230 59.239 59.018 -0.015 0.000 1.705 233 C CB -0.661 27.159 27.740 0.133 0.000 1.879 233 C HN 0.764 nan 8.230 nan 0.000 0.607 234 G N 1.397 110.185 108.800 -0.020 0.000 2.143 234 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.248 234 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.248 234 G C -0.181 174.713 174.900 -0.010 0.000 0.991 234 G CA 0.269 45.358 45.100 -0.019 0.000 0.689 234 G HN 0.729 nan 8.290 nan 0.000 0.522 235 I N 1.116 121.683 120.570 -0.006 0.000 2.441 235 I HA 0.168 4.335 4.170 -0.005 0.000 0.287 235 I C 1.064 177.168 176.117 -0.022 0.000 1.049 235 I CA -0.350 60.946 61.300 -0.007 0.000 1.381 235 I CB 0.854 38.852 38.000 -0.002 0.000 1.409 235 I HN 0.181 nan 8.210 nan 0.000 0.523 236 Q N 4.703 124.493 119.800 -0.018 0.000 2.352 236 Q HA 0.341 4.678 4.340 -0.005 0.000 0.260 236 Q C -0.881 175.110 176.000 -0.015 0.000 0.976 236 Q CA -0.257 55.533 55.803 -0.021 0.000 0.881 236 Q CB 1.830 30.560 28.738 -0.013 0.000 1.235 236 Q HN 0.416 nan 8.270 nan 0.000 0.419 237 V N 3.604 123.503 119.914 -0.026 0.000 2.495 237 V HA 0.431 4.548 4.120 -0.005 0.000 0.298 237 V C -0.945 175.215 176.094 0.110 0.000 1.031 237 V CA -0.703 61.593 62.300 -0.007 0.000 0.871 237 V CB 1.204 32.952 31.823 -0.126 0.000 0.988 237 V HN 0.639 nan 8.190 nan 0.000 0.432 238 F N 4.301 124.228 119.950 -0.038 0.000 2.482 238 F HA 0.846 5.370 4.527 -0.004 0.000 0.331 238 F C -0.023 175.776 175.800 -0.003 0.000 1.115 238 F CA -0.378 57.597 58.000 -0.042 0.000 0.955 238 F CB 1.390 40.271 39.000 -0.198 0.000 1.136 238 F HN 0.585 nan 8.300 nan 0.000 0.452 239 A N 5.479 127.882 122.820 -0.695 0.000 2.422 239 A HA 0.779 5.096 4.320 -0.005 0.000 0.302 239 A C -1.992 175.186 177.584 -0.677 0.000 1.041 239 A CA -0.657 51.072 52.037 -0.512 0.000 0.708 239 A CB 1.589 20.534 19.000 -0.091 0.000 1.257 239 A HN 0.635 nan 8.150 nan 0.000 0.414 240 V N 1.226 120.889 119.914 -0.417 0.000 2.588 240 V HA 0.558 4.675 4.120 -0.005 0.000 0.304 240 V C 0.208 176.329 176.094 0.045 0.000 1.042 240 V CA -0.621 61.592 62.300 -0.145 0.000 0.877 240 V CB 1.937 33.774 31.823 0.025 0.000 0.996 240 V HN 0.839 nan 8.190 nan 0.000 0.425 241 S N 4.462 120.243 115.700 0.134 0.000 2.457 241 S HA 0.533 5.000 4.470 -0.005 0.000 0.289 241 S C -0.365 174.411 174.600 0.295 0.000 1.163 241 S CA -0.397 57.929 58.200 0.209 0.000 1.078 241 S CB 0.946 64.303 63.200 0.261 0.000 0.987 241 S HN 0.629 nan 8.310 nan 0.000 0.482 242 L N 4.990 126.382 121.223 0.283 0.000 2.281 242 L HA 0.373 4.710 4.340 -0.005 0.000 0.285 242 L C -0.629 176.340 176.870 0.164 0.000 1.074 242 L CA -0.525 54.489 54.840 0.290 0.000 0.817 242 L CB 0.908 43.127 42.059 0.268 0.000 1.168 242 L HN 0.370 nan 8.230 nan 0.000 0.434 243 V N 4.975 124.947 119.914 0.096 0.000 2.377 243 V HA -0.013 4.104 4.120 -0.005 0.000 0.254 243 V C 1.479 177.580 176.094 0.011 0.000 1.060 243 V CA 0.496 62.818 62.300 0.036 0.000 1.068 243 V CB 0.361 32.171 31.823 -0.022 0.000 1.113 243 V HN 0.963 nan 8.190 nan 0.000 0.484 244 T N 0.406 114.978 114.554 0.030 0.000 3.081 244 T HA 0.136 4.484 4.350 -0.005 0.000 0.250 244 T C 0.541 175.223 174.700 -0.029 0.000 1.100 244 T CA -0.013 62.091 62.100 0.007 0.000 1.038 244 T CB -0.100 68.788 68.868 0.033 0.000 0.962 244 T HN 0.710 nan 8.240 nan 0.000 0.516 245 N N 0.350 119.029 118.700 -0.035 0.000 2.859 245 N HA 0.249 4.986 4.740 -0.005 0.000 0.250 245 N C -1.757 173.715 175.510 -0.063 0.000 1.341 245 N CA -0.880 52.127 53.050 -0.071 0.000 0.881 245 N CB 1.109 39.522 38.487 -0.124 0.000 1.516 245 N HN -0.096 nan 8.380 nan 0.000 0.503 246 I N 1.500 122.028 120.570 -0.070 0.000 2.312 246 I HA 0.142 4.310 4.170 -0.005 0.000 0.291 246 I C 0.729 176.807 176.117 -0.065 0.000 1.031 246 I CA -0.314 60.949 61.300 -0.062 0.000 1.293 246 I CB 0.317 38.282 38.000 -0.058 0.000 1.403 246 I HN 0.444 nan 8.210 nan 0.000 0.484 247 S N 5.335 121.003 115.700 -0.053 0.000 2.563 247 S HA 0.122 4.589 4.470 -0.005 0.000 0.294 247 S C 0.341 174.914 174.600 -0.046 0.000 1.279 247 S CA -0.473 57.698 58.200 -0.048 0.000 1.069 247 S CB 0.522 63.702 63.200 -0.032 0.000 0.828 247 S HN 0.355 nan 8.310 nan 0.000 0.497 248 V N 5.687 125.572 119.914 -0.048 0.000 2.432 248 V HA 0.146 4.264 4.120 -0.005 0.000 0.271 248 V C 0.915 176.993 176.094 -0.026 0.000 1.046 248 V CA -0.030 62.246 62.300 -0.040 0.000 0.945 248 V CB 0.651 32.447 31.823 -0.045 0.000 0.992 248 V HN 0.834 nan 8.190 nan 0.000 0.471 249 L N 2.326 123.536 121.223 -0.022 0.000 2.616 249 L HA 0.343 4.680 4.340 -0.005 0.000 0.229 249 L C 0.405 177.268 176.870 -0.013 0.000 1.110 249 L CA 0.244 55.075 54.840 -0.016 0.000 0.884 249 L CB 0.297 42.347 42.059 -0.015 0.000 1.115 249 L HN 0.615 nan 8.230 nan 0.000 0.481 250 D N 0.044 120.435 120.400 -0.015 0.000 2.381 250 D HA 0.199 4.836 4.640 -0.005 0.000 0.235 250 D C 1.041 177.334 176.300 -0.013 0.000 1.068 250 D CA -0.408 53.584 54.000 -0.013 0.000 0.832 250 D CB 2.091 42.883 40.800 -0.015 0.000 1.101 250 D HN -0.092 nan 8.370 nan 0.000 0.515 251 V N 2.566 122.474 119.914 -0.010 0.000 2.720 251 V HA -0.123 3.994 4.120 -0.005 0.000 0.256 251 V C 1.739 177.827 176.094 -0.010 0.000 1.082 251 V CA 1.111 63.406 62.300 -0.009 0.000 1.101 251 V CB -0.610 31.209 31.823 -0.006 0.000 0.693 251 V HN 0.478 nan 8.190 nan 0.000 0.479 252 E N 1.111 121.305 120.200 -0.010 0.000 2.274 252 E HA -0.005 4.342 4.350 -0.005 0.000 0.194 252 E C 1.481 178.073 176.600 -0.013 0.000 0.996 252 E CA 0.812 57.206 56.400 -0.011 0.000 0.840 252 E CB -0.235 29.459 29.700 -0.010 0.000 0.772 252 E HN 0.623 nan 8.360 nan 0.000 0.491 253 S N 0.519 116.209 115.700 -0.016 0.000 2.560 253 S HA 0.095 4.562 4.470 -0.005 0.000 0.284 253 S C 0.867 175.454 174.600 -0.021 0.000 1.327 253 S CA 0.683 58.871 58.200 -0.020 0.000 1.055 253 S CB 0.791 63.977 63.200 -0.024 0.000 0.868 253 S HN 0.330 nan 8.310 nan 0.000 0.506 254 D N 2.866 123.253 120.400 -0.022 0.000 2.354 254 D HA 0.414 5.051 4.640 -0.005 0.000 0.209 254 D C 0.952 177.234 176.300 -0.030 0.000 1.015 254 D CA 0.742 54.728 54.000 -0.023 0.000 0.867 254 D CB -0.688 40.100 40.800 -0.020 0.000 0.933 254 D HN 0.986 nan 8.370 nan 0.000 0.520 255 L N 1.166 122.368 121.223 -0.036 0.000 2.453 255 L HA 0.640 4.977 4.340 -0.005 0.000 0.272 255 L C 0.582 177.417 176.870 -0.059 0.000 1.182 255 L CA -0.362 54.449 54.840 -0.048 0.000 0.858 255 L CB 0.051 42.079 42.059 -0.051 0.000 1.120 255 L HN 0.555 nan 8.230 nan 0.000 0.474 256 K N 2.391 122.745 120.400 -0.077 0.000 2.498 256 K HA 0.759 5.076 4.320 -0.005 0.000 0.254 256 K C -3.130 173.365 176.600 -0.175 0.000 0.933 256 K CA -1.752 54.475 56.287 -0.099 0.000 0.806 256 K CB 1.448 33.912 32.500 -0.060 0.000 1.301 256 K HN 0.452 nan 8.250 nan 0.000 0.432 257 P HA 0.079 nan 4.420 nan 0.000 0.268 257 P C -1.214 175.760 177.300 -0.544 0.000 1.204 257 P CA -0.144 62.579 63.100 -0.628 0.000 0.768 257 P CB 0.356 31.340 31.700 -1.193 0.000 0.842 258 N N 1.171 119.652 118.700 -0.366 0.000 2.324 258 N HA 0.065 4.802 4.740 -0.005 0.000 0.285 258 N C 0.265 175.821 175.510 0.076 0.000 1.076 258 N CA -0.548 52.476 53.050 -0.044 0.000 0.864 258 N CB 1.046 39.522 38.487 -0.019 0.000 1.632 258 N HN 0.310 nan 8.380 nan 0.000 0.478 259 H N 0.945 120.106 119.070 0.152 0.000 2.456 259 H HA -0.073 4.480 4.556 -0.005 0.000 0.296 259 H C 1.453 176.812 175.328 0.053 0.000 1.079 259 H CA 2.089 58.220 56.048 0.138 0.000 1.322 259 H CB 0.414 30.236 29.762 0.100 0.000 1.388 259 H HN 0.769 nan 8.280 nan 0.000 0.538 260 E N 0.743 120.944 120.200 0.002 0.000 2.051 260 E HA -0.158 4.189 4.350 -0.005 0.000 0.192 260 E C 2.074 178.612 176.600 -0.104 0.000 0.991 260 E CA 1.745 58.106 56.400 -0.065 0.000 0.799 260 E CB -0.075 29.616 29.700 -0.015 0.000 0.748 260 E HN 0.657 nan 8.360 nan 0.000 0.449 261 E N -0.615 119.537 120.200 -0.080 0.000 2.150 261 E HA -0.133 4.215 4.350 -0.005 0.000 0.193 261 E C 2.124 178.666 176.600 -0.097 0.000 0.985 261 E CA 1.031 57.382 56.400 -0.082 0.000 0.814 261 E CB 0.063 29.716 29.700 -0.078 0.000 0.752 261 E HN 0.125 nan 8.360 nan 0.000 0.466 262 V N 1.603 121.447 119.914 -0.116 0.000 2.255 262 V HA -0.279 3.838 4.120 -0.005 0.000 0.247 262 V C 2.339 178.337 176.094 -0.161 0.000 1.051 262 V CA 1.543 63.778 62.300 -0.109 0.000 1.018 262 V CB -0.418 31.373 31.823 -0.054 0.000 0.641 262 V HN 0.298 nan 8.190 nan 0.000 0.445 263 L N -0.167 120.878 121.223 -0.297 0.000 2.083 263 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 263 L C 2.695 179.499 176.870 -0.110 0.000 1.083 263 L CA 1.589 56.296 54.840 -0.222 0.000 0.752 263 L CB -0.757 41.148 42.059 -0.257 0.000 0.899 263 L HN 0.394 nan 8.230 nan 0.000 0.433 264 A N -0.651 122.111 122.820 -0.097 0.000 1.933 264 A HA -0.183 4.134 4.320 -0.005 0.000 0.218 264 A C 2.337 179.893 177.584 -0.047 0.000 1.175 264 A CA 2.239 54.239 52.037 -0.062 0.000 0.628 264 A CB -0.775 18.191 19.000 -0.057 0.000 0.814 264 A HN 0.370 nan 8.150 nan 0.000 0.444 265 T N -0.340 114.186 114.554 -0.048 0.000 2.777 265 T HA 0.005 4.352 4.350 -0.005 0.000 0.266 265 T C 1.989 176.685 174.700 -0.007 0.000 1.040 265 T CA 1.297 63.378 62.100 -0.031 0.000 1.141 265 T CB -0.588 68.261 68.868 -0.031 0.000 0.868 265 T HN 0.576 nan 8.240 nan 0.000 0.444 266 G N 1.370 110.167 108.800 -0.006 0.000 2.446 266 G HA2 -0.134 3.824 3.960 -0.005 0.000 0.217 266 G HA3 -0.134 3.824 3.960 -0.005 0.000 0.217 266 G C 1.850 176.755 174.900 0.008 0.000 1.168 266 G CA 0.999 46.109 45.100 0.017 0.000 0.771 266 G HN 0.572 nan 8.290 nan 0.000 0.551 267 A N 0.017 122.829 122.820 -0.013 0.000 1.940 267 A HA -0.123 4.194 4.320 -0.005 0.000 0.219 267 A C 2.300 179.880 177.584 -0.007 0.000 1.176 267 A CA 2.169 54.198 52.037 -0.014 0.000 0.631 267 A CB -0.439 18.547 19.000 -0.024 0.000 0.814 267 A HN 0.460 nan 8.150 nan 0.000 0.446 268 Q N -1.483 118.312 119.800 -0.009 0.000 2.187 268 Q HA 0.007 4.344 4.340 -0.005 0.000 0.199 268 Q C 1.865 177.867 176.000 0.003 0.000 0.957 268 Q CA 0.776 56.572 55.803 -0.010 0.000 0.857 268 Q CB 0.136 28.860 28.738 -0.022 0.000 0.929 268 Q HN 0.376 nan 8.270 nan 0.000 0.453 269 R N -0.974 119.543 120.500 0.029 0.000 2.334 269 R HA 0.241 4.578 4.340 -0.005 0.000 0.216 269 R C 1.425 177.796 176.300 0.118 0.000 0.905 269 R CA 0.606 56.758 56.100 0.087 0.000 1.064 269 R CB 0.312 30.689 30.300 0.129 0.000 1.046 269 R HN 0.210 nan 8.270 nan 0.000 0.508 270 A N 1.028 123.880 122.820 0.053 0.000 1.898 270 A HA -0.186 4.131 4.320 -0.005 0.000 0.216 270 A C 2.058 179.648 177.584 0.010 0.000 1.181 270 A CA 1.438 53.488 52.037 0.021 0.000 0.620 270 A CB -0.236 18.761 19.000 -0.004 0.000 0.819 270 A HN 0.354 nan 8.150 nan 0.000 0.442 271 E N -0.651 119.556 120.200 0.011 0.000 2.051 271 E HA -0.205 4.143 4.350 -0.005 0.000 0.192 271 E C 1.897 178.498 176.600 0.001 0.000 0.991 271 E CA 1.399 57.801 56.400 0.003 0.000 0.799 271 E CB -0.195 29.504 29.700 -0.001 0.000 0.748 271 E HN 0.424 nan 8.360 nan 0.000 0.449 272 L N 0.629 121.852 121.223 0.001 0.000 2.056 272 L HA -0.086 4.251 4.340 -0.005 0.000 0.207 272 L C 2.368 179.220 176.870 -0.029 0.000 1.078 272 L CA 1.752 56.548 54.840 -0.073 0.000 0.749 272 L CB -0.452 41.562 42.059 -0.075 0.000 0.901 272 L HN 0.283 nan 8.230 nan 0.000 0.433 273 M N -1.205 118.434 119.600 0.066 0.000 2.132 273 M HA -0.244 4.233 4.480 -0.005 0.000 0.263 273 M C 2.326 178.652 176.300 0.043 0.000 1.065 273 M CA 1.870 57.185 55.300 0.025 0.000 1.122 273 M CB -0.135 32.432 32.600 -0.054 0.000 1.365 273 M HN 0.501 nan 8.290 nan 0.000 0.411 274 Q N -0.741 119.051 119.800 -0.014 0.000 2.030 274 Q HA -0.238 4.099 4.340 -0.005 0.000 0.204 274 Q C 2.010 178.083 176.000 0.122 0.000 0.986 274 Q CA 2.453 58.260 55.803 0.006 0.000 0.843 274 Q CB -0.349 28.385 28.738 -0.007 0.000 0.904 274 Q HN 0.535 nan 8.270 nan 0.000 0.420 275 S N -0.452 115.315 115.700 0.112 0.000 2.374 275 S HA -0.200 4.267 4.470 -0.005 0.000 0.227 275 S C 1.474 176.251 174.600 0.295 0.000 1.037 275 S CA 1.490 59.780 58.200 0.151 0.000 1.024 275 S CB -0.659 62.593 63.200 0.088 0.000 0.861 275 S HN 0.687 nan 8.310 nan 0.000 0.456 276 W N 1.185 122.553 121.300 0.113 0.000 2.354 276 W HA -0.023 4.634 4.660 -0.005 0.000 0.315 276 W C 1.717 178.380 176.519 0.240 0.000 1.206 276 W CA 1.020 58.522 57.345 0.263 0.000 1.290 276 W CB -1.268 28.341 29.460 0.247 0.000 1.152 276 W HN 0.362 nan 8.180 nan 0.000 0.489 277 F N 1.133 121.089 119.950 0.011 0.000 2.102 277 F HA -0.187 4.337 4.527 -0.005 0.000 0.298 277 F C 2.438 178.196 175.800 -0.069 0.000 1.105 277 F CA 2.255 60.170 58.000 -0.142 0.000 1.239 277 F CB -1.194 37.753 39.000 -0.088 0.000 0.991 277 F HN -0.041 nan 8.300 nan 0.000 0.474 278 E N -0.051 120.267 120.200 0.197 0.000 2.097 278 E HA -0.250 4.097 4.350 -0.005 0.000 0.196 278 E C 2.087 178.731 176.600 0.072 0.000 1.000 278 E CA 1.581 58.047 56.400 0.110 0.000 0.804 278 E CB -0.196 29.567 29.700 0.105 0.000 0.740 278 E HN 0.412 nan 8.360 nan 0.000 0.454 279 K N 0.170 120.638 120.400 0.114 0.000 2.167 279 K HA -0.021 4.296 4.320 -0.005 0.000 0.203 279 K C 2.111 178.725 176.600 0.024 0.000 1.052 279 K CA 0.583 56.931 56.287 0.101 0.000 0.956 279 K CB 0.058 32.674 32.500 0.194 0.000 0.735 279 K HN 0.107 nan 8.250 nan 0.000 0.451 280 I N 1.155 121.687 120.570 -0.063 0.000 2.179 280 I HA -0.287 3.880 4.170 -0.005 0.000 0.242 280 I C 2.191 178.188 176.117 -0.200 0.000 1.088 280 I CA 1.310 62.470 61.300 -0.234 0.000 1.357 280 I CB -0.230 37.416 38.000 -0.588 0.000 1.051 280 I HN 0.092 nan 8.210 nan 0.000 0.409 281 I N 1.055 121.527 120.570 -0.163 0.000 2.208 281 I HA -0.328 3.840 4.170 -0.005 0.000 0.245 281 I C 2.623 178.701 176.117 -0.065 0.000 1.097 281 I CA 1.935 63.170 61.300 -0.109 0.000 1.363 281 I CB -0.512 37.459 38.000 -0.050 0.000 1.051 281 I HN 0.398 nan 8.210 nan 0.000 0.413 282 E N 1.494 121.672 120.200 -0.036 0.000 2.268 282 E HA -0.207 4.140 4.350 -0.005 0.000 0.195 282 E C 1.678 178.261 176.600 -0.028 0.000 0.995 282 E CA 1.052 57.442 56.400 -0.018 0.000 0.836 282 E CB -0.108 29.595 29.700 0.005 0.000 0.763 282 E HN 0.452 nan 8.360 nan 0.000 0.491 283 K N 0.513 120.884 120.400 -0.048 0.000 2.358 283 K HA 0.225 4.542 4.320 -0.005 0.000 0.197 283 K C 0.295 176.853 176.600 -0.069 0.000 1.025 283 K CA -0.233 56.024 56.287 -0.050 0.000 1.104 283 K CB 0.399 32.870 32.500 -0.048 0.000 0.855 283 K HN 0.167 nan 8.250 nan 0.000 0.531 284 L N 3.192 124.363 121.223 -0.086 0.000 2.514 284 L HA 0.006 4.343 4.340 -0.005 0.000 0.280 284 L C -1.996 174.839 176.870 -0.057 0.000 1.223 284 L CA -1.418 53.368 54.840 -0.089 0.000 0.864 284 L CB -0.276 41.726 42.059 -0.095 0.000 1.118 284 L HN -0.103 nan 8.230 nan 0.000 0.494 285 P HA 0.273 nan 4.420 nan 0.000 0.272 285 P C 0.167 177.451 177.300 -0.027 0.000 1.240 285 P CA 0.225 63.304 63.100 -0.035 0.000 0.791 285 P CB 0.618 32.298 31.700 -0.033 0.000 0.978 286 K N -1.523 118.866 120.400 -0.019 0.000 1.909 286 K HA -0.056 4.261 4.320 -0.005 0.000 0.242 286 K C 0.271 176.864 176.600 -0.012 0.000 1.617 286 K CA 1.870 58.148 56.287 -0.014 0.000 0.522 286 K CB -2.688 29.804 32.500 -0.012 0.000 0.770 286 K HN 0.942 nan 8.250 nan 0.000 0.792 287 D N 0.000 120.395 120.400 -0.008 0.000 6.856 287 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 287 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 287 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683