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 3fb1_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTXV 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 XXXXXXXXXX XXXAQRAELM 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 0.000 174.553 174.600 -0.078 0.000 1.055 4 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 4 S CB 0.000 63.115 63.200 -0.141 0.000 0.593 5 V N 1.388 121.240 119.914 -0.104 0.000 2.547 5 V HA 0.811 4.932 4.120 0.001 0.000 0.299 5 V C 0.067 176.101 176.094 -0.100 0.000 1.040 5 V CA -0.271 61.978 62.300 -0.085 0.000 0.913 5 V CB 0.717 32.494 31.823 -0.077 0.000 0.992 5 V HN 0.846 nan 8.190 nan 0.000 0.449 6 T N 4.030 118.540 114.554 -0.073 0.000 2.905 6 T HA 0.280 4.631 4.350 0.001 0.000 0.299 6 T C 0.936 175.582 174.700 -0.090 0.000 1.024 6 T CA 0.686 62.742 62.100 -0.075 0.000 1.151 6 T CB 0.814 69.655 68.868 -0.044 0.000 0.987 6 T HN 1.413 nan 8.240 nan 0.000 0.535 7 A N 4.231 126.972 122.820 -0.133 0.000 3.029 7 A HA 0.207 4.527 4.320 0.001 0.000 0.251 7 A C 0.857 178.382 177.584 -0.099 0.000 1.749 7 A CA -0.857 51.072 52.037 -0.180 0.000 1.386 7 A CB -1.024 17.804 19.000 -0.286 0.000 1.043 7 A HN 0.854 nan 8.150 nan 0.000 0.638 8 N N -0.723 117.990 118.700 0.021 0.000 2.447 8 N HA 0.279 5.019 4.740 0.001 0.000 0.271 8 N C 0.651 176.347 175.510 0.311 0.000 1.226 8 N CA -0.911 52.236 53.050 0.162 0.000 0.980 8 N CB 0.266 38.802 38.487 0.081 0.000 1.206 8 N HN 0.026 nan 8.380 nan 0.000 0.558 9 I N -0.377 120.383 120.570 0.317 0.000 2.264 9 I HA -0.197 3.973 4.170 0.001 0.000 0.248 9 I C 1.611 177.776 176.117 0.080 0.000 1.111 9 I CA 1.648 63.038 61.300 0.150 0.000 1.382 9 I CB -0.464 37.434 38.000 -0.170 0.000 1.060 9 I HN 0.493 nan 8.210 nan 0.000 0.418 10 E N 0.636 120.868 120.200 0.054 0.000 2.047 10 E HA -0.157 4.193 4.350 0.001 0.000 0.191 10 E C 2.016 178.633 176.600 0.029 0.000 0.987 10 E CA 1.131 57.550 56.400 0.031 0.000 0.799 10 E CB -0.644 29.071 29.700 0.025 0.000 0.752 10 E HN 0.546 nan 8.360 nan 0.000 0.449 11 N N 0.499 119.217 118.700 0.031 0.000 2.188 11 N HA -0.100 4.640 4.740 0.001 0.000 0.184 11 N C 2.014 177.525 175.510 0.002 0.000 1.018 11 N CA 0.704 53.758 53.050 0.006 0.000 0.858 11 N CB -0.302 38.174 38.487 -0.018 0.000 0.989 11 N HN -0.004 nan 8.380 nan 0.000 0.426 12 V N 1.249 121.186 119.914 0.038 0.000 2.358 12 V HA -0.163 3.957 4.120 0.001 0.000 0.246 12 V C 2.370 178.466 176.094 0.003 0.000 1.047 12 V CA 1.331 63.659 62.300 0.047 0.000 1.035 12 V CB -0.401 31.532 31.823 0.184 0.000 0.658 12 V HN 0.245 nan 8.190 nan 0.000 0.452 13 K N 0.102 120.481 120.400 -0.035 0.000 2.074 13 K HA -0.237 4.084 4.320 0.001 0.000 0.209 13 K C 2.224 178.600 176.600 -0.375 0.000 1.048 13 K CA 1.715 57.840 56.287 -0.270 0.000 0.926 13 K CB -0.111 32.278 32.500 -0.184 0.000 0.713 13 K HN 0.418 nan 8.250 nan 0.000 0.444 14 K N -0.182 120.161 120.400 -0.096 0.000 2.025 14 K HA -0.106 4.215 4.320 0.001 0.000 0.207 14 K C 1.974 178.608 176.600 0.057 0.000 1.049 14 K CA 1.495 57.798 56.287 0.026 0.000 0.933 14 K CB -0.082 32.451 32.500 0.055 0.000 0.714 14 K HN -0.039 nan 8.250 nan 0.000 0.438 15 V N 1.518 121.453 119.914 0.035 0.000 2.343 15 V HA -0.269 3.851 4.120 0.001 0.000 0.247 15 V C 2.364 178.527 176.094 0.114 0.000 1.051 15 V CA 2.060 64.411 62.300 0.085 0.000 1.036 15 V CB -0.794 31.080 31.823 0.085 0.000 0.654 15 V HN 0.368 nan 8.190 nan 0.000 0.451 16 A N -0.689 122.154 122.820 0.039 0.000 1.877 16 A HA -0.258 4.062 4.320 0.001 0.000 0.216 16 A C 2.013 179.650 177.584 0.089 0.000 1.186 16 A CA 2.080 54.143 52.037 0.043 0.000 0.620 16 A CB -0.904 18.080 19.000 -0.028 0.000 0.822 16 A HN 0.720 nan 8.150 nan 0.000 0.443 17 H N -2.632 116.488 119.070 0.083 0.000 2.387 17 H HA -0.167 4.390 4.556 0.001 0.000 0.299 17 H C 2.142 177.497 175.328 0.045 0.000 1.090 17 H CA 1.423 57.501 56.048 0.050 0.000 1.332 17 H CB -0.115 29.673 29.762 0.042 0.000 1.386 17 H HN 0.800 nan 8.280 nan 0.000 0.516 18 H N 0.605 119.748 119.070 0.122 0.000 2.321 18 H HA -0.104 4.452 4.556 0.001 0.000 0.300 18 H C 2.189 177.528 175.328 0.017 0.000 1.087 18 H CA 1.767 57.851 56.048 0.060 0.000 1.319 18 H CB -0.101 29.692 29.762 0.053 0.000 1.379 18 H HN 0.226 nan 8.280 nan 0.000 0.501 19 I N 0.431 121.106 120.570 0.175 0.000 2.264 19 I HA -0.311 3.859 4.170 0.001 0.000 0.248 19 I C 2.177 178.229 176.117 -0.109 0.000 1.111 19 I CA 1.539 62.860 61.300 0.034 0.000 1.382 19 I CB -0.319 37.718 38.000 0.062 0.000 1.060 19 I HN 0.484 nan 8.210 nan 0.000 0.418 20 Q N 0.406 120.182 119.800 -0.040 0.000 2.291 20 Q HA -0.171 4.169 4.340 0.001 0.000 0.205 20 Q C 1.943 177.883 176.000 -0.101 0.000 0.970 20 Q CA 0.987 56.750 55.803 -0.067 0.000 0.876 20 Q CB 0.022 28.776 28.738 0.027 0.000 0.935 20 Q HN 0.472 nan 8.270 nan 0.000 0.455 21 K N 0.018 120.344 120.400 -0.122 0.000 2.296 21 K HA 0.014 4.334 4.320 0.001 0.000 0.200 21 K C 1.529 178.026 176.600 -0.171 0.000 1.048 21 K CA 0.554 56.745 56.287 -0.159 0.000 0.966 21 K CB 0.308 32.671 32.500 -0.228 0.000 0.754 21 K HN 0.186 nan 8.250 nan 0.000 0.466 22 L N -0.186 120.927 121.223 -0.182 0.000 2.529 22 L HA 0.082 4.422 4.340 0.001 0.000 0.223 22 L C 0.844 177.599 176.870 -0.192 0.000 1.113 22 L CA 0.249 54.994 54.840 -0.159 0.000 0.861 22 L CB 0.634 42.625 42.059 -0.114 0.000 1.012 22 L HN 0.006 nan 8.230 nan 0.000 0.461 23 T N -1.951 112.453 114.554 -0.250 0.000 2.885 23 T HA 0.220 4.570 4.350 0.001 0.000 0.322 23 T C 0.322 174.903 174.700 -0.199 0.000 1.387 23 T CA -0.113 61.828 62.100 -0.265 0.000 1.041 23 T CB 1.679 70.247 68.868 -0.500 0.000 1.287 23 T HN 0.009 nan 8.240 nan 0.000 0.491 24 S N 2.473 118.098 115.700 -0.125 0.000 2.539 24 S HA 0.329 4.800 4.470 0.001 0.000 0.221 24 S C 0.633 175.209 174.600 -0.041 0.000 0.987 24 S CA -0.438 57.719 58.200 -0.072 0.000 0.929 24 S CB -0.084 63.088 63.200 -0.045 0.000 0.832 24 S HN 0.635 nan 8.310 nan 0.000 0.492 25 I N 3.258 123.799 120.570 -0.048 0.000 2.505 25 I HA 0.164 4.335 4.170 0.001 0.000 0.287 25 I C -0.230 175.942 176.117 0.091 0.000 1.104 25 I CA -0.128 61.202 61.300 0.049 0.000 1.387 25 I CB 0.702 38.792 38.000 0.150 0.000 1.404 25 I HN 0.063 nan 8.210 nan 0.000 0.528 26 V N 10.204 130.172 119.914 0.090 0.000 2.320 26 V HA 0.205 4.325 4.120 0.001 0.000 0.265 26 V C -1.961 174.206 176.094 0.122 0.000 1.048 26 V CA -1.568 60.794 62.300 0.104 0.000 0.865 26 V CB 0.921 32.781 31.823 0.062 0.000 1.043 26 V HN 0.588 nan 8.190 nan 0.000 0.474 27 P HA 0.242 nan 4.420 nan 0.000 0.271 27 P C 0.160 177.503 177.300 0.072 0.000 1.216 27 P CA -0.112 63.060 63.100 0.120 0.000 0.776 27 P CB 1.102 32.869 31.700 0.111 0.000 0.881 28 E N 1.224 121.449 120.200 0.042 0.000 2.447 28 E HA 0.199 4.550 4.350 0.001 0.000 0.204 28 E C 0.210 176.815 176.600 0.009 0.000 0.977 28 E CA 0.238 56.653 56.400 0.024 0.000 0.950 28 E CB 0.220 29.929 29.700 0.014 0.000 0.975 28 E HN 0.407 nan 8.360 nan 0.000 0.496 29 I N 0.873 121.446 120.570 0.004 0.000 2.466 29 I HA 0.372 4.543 4.170 0.001 0.000 0.289 29 I C -0.010 176.098 176.117 -0.015 0.000 1.026 29 I CA -0.997 60.296 61.300 -0.012 0.000 1.078 29 I CB 2.152 40.138 38.000 -0.023 0.000 1.249 29 I HN -0.109 nan 8.210 nan 0.000 0.429 30 G N 6.772 115.564 108.800 -0.014 0.000 2.356 30 G HA2 0.798 4.758 3.960 0.001 0.000 0.322 30 G HA3 0.798 4.758 3.960 0.001 0.000 0.322 30 G C -0.790 174.114 174.900 0.007 0.000 1.125 30 G CA -0.413 44.675 45.100 -0.019 0.000 0.885 30 G HN 0.492 nan 8.290 nan 0.000 0.467 31 I N 1.906 122.485 120.570 0.015 0.000 2.466 31 I HA 0.361 4.532 4.170 0.001 0.000 0.289 31 I C -0.649 175.506 176.117 0.063 0.000 1.026 31 I CA -0.584 60.762 61.300 0.077 0.000 1.078 31 I CB 2.304 40.374 38.000 0.116 0.000 1.249 31 I HN 0.206 nan 8.210 nan 0.000 0.429 32 I N 5.330 125.948 120.570 0.080 0.000 2.382 32 I HA 0.360 4.531 4.170 0.001 0.000 0.286 32 I C -0.549 175.592 176.117 0.040 0.000 1.002 32 I CA -0.447 60.882 61.300 0.048 0.000 1.135 32 I CB 1.530 39.543 38.000 0.021 0.000 1.288 32 I HN 0.532 nan 8.210 nan 0.000 0.448 33 C N 4.957 124.265 119.300 0.013 0.000 2.350 33 C HA 0.682 5.142 4.460 0.001 0.000 0.348 33 C C 1.202 176.198 174.990 0.009 0.000 1.260 33 C CA -0.427 58.577 59.018 -0.024 0.000 1.966 33 C CB 0.529 28.238 27.740 -0.053 0.000 2.380 33 C HN 0.942 nan 8.230 nan 0.000 0.535 34 G N 0.968 109.778 108.800 0.017 0.000 2.510 34 G HA2 0.402 4.362 3.960 0.001 0.000 0.280 34 G HA3 0.402 4.362 3.960 0.001 0.000 0.280 34 G C 0.004 174.959 174.900 0.092 0.000 1.386 34 G CA -0.215 44.933 45.100 0.081 0.000 1.047 34 G HN 0.811 nan 8.290 nan 0.000 0.527 35 S N -0.611 115.170 115.700 0.134 0.000 2.670 35 S HA 0.347 4.817 4.470 0.001 0.000 0.308 35 S C 1.629 176.269 174.600 0.067 0.000 1.232 35 S CA 1.176 59.439 58.200 0.106 0.000 1.126 35 S CB -0.765 62.505 63.200 0.115 0.000 0.897 35 S HN 2.224 nan 8.310 nan 0.000 0.508 36 G N 3.916 112.743 108.800 0.045 0.000 2.184 36 G HA2 -0.222 3.739 3.960 0.001 0.000 0.264 36 G HA3 -0.222 3.739 3.960 0.001 0.000 0.264 36 G C 0.218 175.127 174.900 0.015 0.000 0.975 36 G CA 0.502 45.619 45.100 0.028 0.000 0.642 36 G HN 0.581 nan 8.290 nan 0.000 0.536 37 L N -0.155 121.073 121.223 0.009 0.000 2.867 37 L HA 0.705 5.045 4.340 0.001 0.000 0.158 37 L C 2.359 179.201 176.870 -0.046 0.000 1.387 37 L CA 1.408 56.230 54.840 -0.030 0.000 1.696 37 L CB -1.174 40.849 42.059 -0.060 0.000 2.480 37 L HN 1.314 nan 8.230 nan 0.000 0.522 38 G N -1.413 107.334 108.800 -0.088 0.000 2.203 38 G HA2 -0.343 3.617 3.960 0.001 0.000 0.263 38 G HA3 -0.343 3.617 3.960 0.001 0.000 0.263 38 G C 0.809 175.677 174.900 -0.052 0.000 1.012 38 G CA 1.138 46.195 45.100 -0.071 0.000 0.749 38 G HN 0.744 nan 8.290 nan 0.000 0.512 39 K N -0.466 119.902 120.400 -0.053 0.000 2.569 39 K HA 0.622 4.942 4.320 0.001 0.000 0.193 39 K C 2.044 178.623 176.600 -0.035 0.000 1.026 39 K CA 1.226 57.492 56.287 -0.035 0.000 1.093 39 K CB -0.147 32.338 32.500 -0.025 0.000 0.849 39 K HN 1.023 nan 8.250 nan 0.000 0.509 40 L N -1.583 119.610 121.223 -0.051 0.000 2.253 40 L HA 0.289 4.629 4.340 0.001 0.000 0.205 40 L C 2.653 179.515 176.870 -0.013 0.000 1.078 40 L CA 1.145 55.964 54.840 -0.034 0.000 0.805 40 L CB 0.007 42.027 42.059 -0.064 0.000 0.963 40 L HN 0.266 nan 8.230 nan 0.000 0.459 41 A N -0.065 122.743 122.820 -0.021 0.000 2.194 41 A HA -0.255 4.066 4.320 0.001 0.000 0.220 41 A C 1.543 179.123 177.584 -0.007 0.000 1.162 41 A CA 2.081 54.109 52.037 -0.015 0.000 0.674 41 A CB -0.708 18.277 19.000 -0.025 0.000 0.789 41 A HN 0.582 nan 8.150 nan 0.000 0.470 42 D N -0.713 119.683 120.400 -0.007 0.000 2.162 42 D HA 0.044 4.684 4.640 0.001 0.000 0.203 42 D C 1.936 178.240 176.300 0.007 0.000 0.967 42 D CA 1.311 55.311 54.000 -0.001 0.000 0.840 42 D CB -0.410 40.388 40.800 -0.003 0.000 0.972 42 D HN 0.403 nan 8.370 nan 0.000 0.482 43 G N 0.081 108.888 108.800 0.011 0.000 2.985 43 G HA2 0.080 4.040 3.960 0.001 0.000 0.209 43 G HA3 0.080 4.040 3.960 0.001 0.000 0.209 43 G C 0.413 175.328 174.900 0.024 0.000 1.165 43 G CA -0.153 44.958 45.100 0.019 0.000 0.776 43 G HN 0.076 nan 8.290 nan 0.000 0.541 44 V N 1.260 121.187 119.914 0.022 0.000 2.529 44 V HA 0.112 4.232 4.120 0.001 0.000 0.292 44 V C 0.446 176.558 176.094 0.029 0.000 1.028 44 V CA -0.083 62.233 62.300 0.027 0.000 1.074 44 V CB 0.923 32.760 31.823 0.024 0.000 0.958 44 V HN 0.199 nan 8.190 nan 0.000 0.481 45 K N 3.380 123.799 120.400 0.031 0.000 2.174 45 K HA 0.233 4.553 4.320 0.001 0.000 0.275 45 K C 0.083 176.704 176.600 0.035 0.000 1.015 45 K CA -0.442 55.863 56.287 0.030 0.000 0.933 45 K CB 0.475 32.992 32.500 0.028 0.000 1.025 45 K HN 0.744 nan 8.250 nan 0.000 0.463 46 D N 1.640 122.059 120.400 0.031 0.000 2.723 46 D HA -0.173 4.467 4.640 0.001 0.000 0.236 46 D C -0.205 176.123 176.300 0.047 0.000 1.138 46 D CA 1.063 55.083 54.000 0.034 0.000 0.676 46 D CB -0.817 40.002 40.800 0.032 0.000 1.069 46 D HN 0.630 nan 8.370 nan 0.000 0.430 47 K N -0.120 120.309 120.400 0.048 0.000 2.258 47 K HA 0.327 4.647 4.320 0.001 0.000 0.264 47 K C 0.106 176.751 176.600 0.074 0.000 1.007 47 K CA -0.191 56.137 56.287 0.067 0.000 0.941 47 K CB 1.146 33.676 32.500 0.051 0.000 0.966 47 K HN -0.038 nan 8.250 nan 0.000 0.480 48 I N 3.115 123.756 120.570 0.119 0.000 2.437 48 I HA 0.100 4.271 4.170 0.001 0.000 0.279 48 I C -0.517 175.688 176.117 0.148 0.000 1.028 48 I CA -0.500 60.864 61.300 0.107 0.000 1.142 48 I CB 0.968 39.018 38.000 0.083 0.000 1.266 48 I HN 0.662 nan 8.210 nan 0.000 0.461 49 T N 7.553 122.160 114.554 0.087 0.000 2.727 49 T HA 0.483 4.833 4.350 0.001 0.000 0.295 49 T C 0.491 175.237 174.700 0.075 0.000 0.915 49 T CA 0.039 62.184 62.100 0.075 0.000 1.066 49 T CB 0.399 69.283 68.868 0.026 0.000 0.891 49 T HN 0.261 nan 8.240 nan 0.000 0.516 50 I N 6.699 127.340 120.570 0.118 0.000 2.371 50 I HA 0.279 4.449 4.170 0.001 0.000 0.282 50 I C -2.293 173.860 176.117 0.059 0.000 1.031 50 I CA -2.727 58.633 61.300 0.100 0.000 1.180 50 I CB 1.540 39.634 38.000 0.156 0.000 1.336 50 I HN 0.273 nan 8.210 nan 0.000 0.467 51 P HA -0.015 nan 4.420 nan 0.000 0.268 51 P C 0.205 177.554 177.300 0.082 0.000 1.204 51 P CA -0.018 63.070 63.100 -0.020 0.000 0.768 51 P CB 0.313 32.010 31.700 -0.004 0.000 0.842 52 Y N 1.568 121.852 120.300 -0.026 0.000 2.151 52 Y HA -0.236 4.315 4.550 0.001 0.000 0.284 52 Y C 2.550 178.485 175.900 0.059 0.000 1.166 52 Y CA 2.000 60.097 58.100 -0.005 0.000 1.163 52 Y CB -2.458 36.141 38.460 0.232 0.000 0.974 52 Y HN 0.376 nan 8.280 nan 0.000 0.511 53 T N -1.672 113.014 114.554 0.220 0.000 2.822 53 T HA -0.265 4.086 4.350 0.001 0.000 0.270 53 T C 1.784 176.538 174.700 0.090 0.000 1.064 53 T CA 1.761 63.945 62.100 0.139 0.000 1.131 53 T CB -0.283 68.640 68.868 0.092 0.000 0.858 53 T HN 0.347 nan 8.240 nan 0.000 0.483 54 K N 0.398 120.846 120.400 0.080 0.000 2.400 54 K HA 0.222 4.542 4.320 0.001 0.000 0.194 54 K C -0.056 176.550 176.600 0.009 0.000 1.033 54 K CA 0.062 56.384 56.287 0.060 0.000 1.021 54 K CB 0.003 32.548 32.500 0.075 0.000 0.808 54 K HN 0.464 nan 8.250 nan 0.000 0.505 55 I N 3.029 123.593 120.570 -0.010 0.000 2.307 55 I HA 0.229 4.400 4.170 0.001 0.000 0.289 55 I C -2.398 173.646 176.117 -0.123 0.000 1.021 55 I CA -2.813 58.412 61.300 -0.126 0.000 1.224 55 I CB 1.392 39.364 38.000 -0.047 0.000 1.376 55 I HN -0.142 nan 8.210 nan 0.000 0.470 56 P HA 0.066 nan 4.420 nan 0.000 0.262 56 P C 0.066 177.323 177.300 -0.070 0.000 1.199 56 P CA 0.417 63.414 63.100 -0.172 0.000 0.763 56 P CB 0.228 31.785 31.700 -0.240 0.000 0.790 57 N N -0.498 118.185 118.700 -0.028 0.000 2.980 57 N HA -0.215 4.525 4.740 0.001 0.000 0.219 57 N C -0.189 175.287 175.510 -0.056 0.000 0.883 57 N CA 0.029 53.055 53.050 -0.040 0.000 1.018 57 N CB -1.315 37.144 38.487 -0.046 0.000 1.041 57 N HN 0.350 nan 8.380 nan 0.000 0.592 58 F N 3.195 123.063 119.950 -0.136 0.000 2.484 58 F HA 0.257 4.784 4.527 0.001 0.000 0.360 58 F C -1.779 173.890 175.800 -0.219 0.000 1.101 58 F CA -1.393 56.491 58.000 -0.193 0.000 1.251 58 F CB 0.602 39.508 39.000 -0.155 0.000 1.132 58 F HN -0.124 nan 8.300 nan 0.000 0.570 59 P HA 0.036 nan 4.420 nan 0.000 0.267 59 P C -1.582 175.722 177.300 0.007 0.000 1.200 59 P CA 0.061 62.794 63.100 -0.612 0.000 0.772 59 P CB 0.466 31.242 31.700 -1.541 0.000 0.855 60 Q N 0.413 120.360 119.800 0.245 0.000 2.333 60 Q HA 0.357 4.697 4.340 0.001 0.000 0.267 60 Q C 0.348 176.653 176.000 0.509 0.000 1.012 60 Q CA -0.535 55.552 55.803 0.472 0.000 0.824 60 Q CB 1.560 30.477 28.738 0.298 0.000 1.290 60 Q HN 0.359 nan 8.270 nan 0.000 0.449 64 V N 3.860 123.796 119.914 0.036 0.000 3.155 64 V HA 0.153 4.273 4.120 0.001 0.000 0.265 64 V C 2.058 178.160 176.094 0.014 0.000 1.657 64 V CA 2.981 65.295 62.300 0.024 0.000 1.578 64 V CB 0.466 32.300 31.823 0.020 0.000 0.836 64 V HN 2.809 nan 8.190 nan 0.000 0.451 65 G N 2.958 111.765 108.800 0.011 0.000 3.444 65 G HA2 -0.262 3.699 3.960 0.001 0.000 0.222 65 G HA3 -0.262 3.699 3.960 0.001 0.000 0.222 65 G C 0.409 175.305 174.900 -0.007 0.000 1.358 65 G CA 0.759 45.861 45.100 0.003 0.000 0.880 65 G HN 2.487 nan 8.290 nan 0.000 0.555 66 H N 0.800 119.863 119.070 -0.011 0.000 2.914 66 H HA 0.932 5.489 4.556 0.001 0.000 0.264 66 H C 0.854 176.156 175.328 -0.043 0.000 1.433 66 H CA 0.914 56.943 56.048 -0.032 0.000 1.342 66 H CB -0.381 29.361 29.762 -0.032 0.000 1.582 66 H HN 1.535 nan 8.280 nan 0.000 0.525 67 S N 1.289 116.960 115.700 -0.048 0.000 2.614 67 S HA 0.618 5.089 4.470 0.001 0.000 0.265 67 S C 1.280 175.763 174.600 -0.195 0.000 1.303 67 S CA -0.216 57.948 58.200 -0.060 0.000 1.000 67 S CB 0.280 63.470 63.200 -0.017 0.000 0.935 67 S HN 1.276 nan 8.310 nan 0.000 0.551 68 G N 1.070 109.675 108.800 -0.325 0.000 2.569 68 G HA2 0.487 4.447 3.960 0.001 0.000 0.249 68 G HA3 0.487 4.447 3.960 0.001 0.000 0.249 68 G C -0.468 173.719 174.900 -1.189 0.000 1.216 68 G CA -0.431 44.060 45.100 -1.014 0.000 0.845 68 G HN 0.680 nan 8.290 nan 0.000 0.568 69 N N -0.116 117.897 118.700 -1.145 0.000 2.260 69 N HA 0.211 4.952 4.740 0.001 0.000 0.293 69 N C -1.593 173.810 175.510 -0.178 0.000 1.058 69 N CA -0.665 52.075 53.050 -0.516 0.000 0.824 69 N CB 2.519 40.868 38.487 -0.231 0.000 1.551 69 N HN 0.202 nan 8.380 nan 0.000 0.475 70 L N 2.970 124.251 121.223 0.097 0.000 2.268 70 L HA 0.477 4.818 4.340 0.001 0.000 0.289 70 L C -0.333 176.558 176.870 0.034 0.000 1.064 70 L CA -0.263 54.640 54.840 0.105 0.000 0.824 70 L CB -0.080 42.057 42.059 0.130 0.000 1.202 70 L HN 0.448 nan 8.230 nan 0.000 0.433 71 I N 5.101 125.619 120.570 -0.088 0.000 2.312 71 I HA 0.215 4.386 4.170 0.001 0.000 0.291 71 I C -0.505 175.517 176.117 -0.158 0.000 1.031 71 I CA -0.214 61.065 61.300 -0.035 0.000 1.293 71 I CB 0.263 38.245 38.000 -0.031 0.000 1.403 71 I HN 0.323 nan 8.210 nan 0.000 0.484 72 F N 4.293 124.252 119.950 0.016 0.000 2.422 72 F HA 0.803 5.330 4.527 0.001 0.000 0.333 72 F C 0.908 176.718 175.800 0.016 0.000 1.095 72 F CA -0.159 57.852 58.000 0.019 0.000 1.038 72 F CB 1.847 40.856 39.000 0.016 0.000 1.156 72 F HN 0.573 nan 8.300 nan 0.000 0.483 73 G N 0.510 109.413 108.800 0.172 0.000 2.392 73 G HA2 0.445 4.405 3.960 0.001 0.000 0.260 73 G HA3 0.445 4.405 3.960 0.001 0.000 0.260 73 G C -1.402 173.544 174.900 0.076 0.000 1.226 73 G CA -0.364 44.803 45.100 0.112 0.000 0.913 73 G HN 0.721 nan 8.290 nan 0.000 0.483 74 T N -1.424 113.163 114.554 0.054 0.000 2.863 74 T HA 0.778 5.129 4.350 0.001 0.000 0.285 74 T C -0.829 173.892 174.700 0.035 0.000 1.009 74 T CA -0.610 61.516 62.100 0.042 0.000 0.989 74 T CB 1.862 70.752 68.868 0.037 0.000 1.004 74 T HN 0.655 nan 8.240 nan 0.000 0.455 75 L N 2.420 123.661 121.223 0.031 0.000 2.406 75 L HA 0.447 4.788 4.340 0.001 0.000 0.272 75 L C 0.063 176.950 176.870 0.027 0.000 0.980 75 L CA -0.876 53.984 54.840 0.032 0.000 0.831 75 L CB 2.145 44.226 42.059 0.037 0.000 1.253 75 L HN 1.070 nan 8.230 nan 0.000 0.406 76 S N 2.638 118.355 115.700 0.029 0.000 3.559 76 S HA -0.224 4.247 4.470 0.001 0.000 0.369 76 S C 1.161 175.771 174.600 0.017 0.000 0.987 76 S CA 1.050 59.265 58.200 0.025 0.000 1.187 76 S CB -1.202 62.013 63.200 0.025 0.000 0.914 76 S HN 1.334 nan 8.310 nan 0.000 0.480 77 G N -0.394 108.417 108.800 0.019 0.000 2.267 77 G HA2 -0.324 3.637 3.960 0.001 0.000 0.257 77 G HA3 -0.324 3.637 3.960 0.001 0.000 0.257 77 G C 0.030 174.939 174.900 0.015 0.000 0.998 77 G CA 0.406 45.516 45.100 0.016 0.000 0.620 77 G HN 0.617 nan 8.290 nan 0.000 0.529 78 R N 0.731 121.240 120.500 0.014 0.000 2.540 78 R HA 0.488 4.828 4.340 0.001 0.000 0.287 78 R C 0.244 176.559 176.300 0.024 0.000 0.980 78 R CA -0.678 55.430 56.100 0.013 0.000 0.966 78 R CB 0.822 31.123 30.300 0.001 0.000 1.106 78 R HN 0.312 nan 8.270 nan 0.000 0.480 79 K N 1.893 122.311 120.400 0.031 0.000 2.339 79 K HA 0.245 4.565 4.320 0.001 0.000 0.286 79 K C 0.308 176.933 176.600 0.042 0.000 1.050 79 K CA -0.318 55.999 56.287 0.050 0.000 0.956 79 K CB 0.885 33.424 32.500 0.066 0.000 0.990 79 K HN 0.430 nan 8.250 nan 0.000 0.475 80 V N -0.432 119.504 119.914 0.037 0.000 3.074 80 V HA 0.651 4.772 4.120 0.001 0.000 0.314 80 V C -0.886 175.162 176.094 -0.078 0.000 1.117 80 V CA -0.998 61.298 62.300 -0.006 0.000 1.014 80 V CB 2.043 33.862 31.823 -0.006 0.000 1.057 80 V HN 0.444 nan 8.190 nan 0.000 0.438 81 V N 3.194 123.002 119.914 -0.177 0.000 2.482 81 V HA 0.688 4.808 4.120 0.001 0.000 0.295 81 V C -0.684 175.250 176.094 -0.267 0.000 1.026 81 V CA -0.205 61.816 62.300 -0.464 0.000 0.856 81 V CB 1.710 33.144 31.823 -0.648 0.000 1.001 81 V HN 0.935 nan 8.190 nan 0.000 0.424 82 V N 7.878 127.651 119.914 -0.235 0.000 2.472 82 V HA 0.476 4.597 4.120 0.001 0.000 0.290 82 V C 0.355 176.414 176.094 -0.059 0.000 1.037 82 V CA -0.495 61.747 62.300 -0.096 0.000 0.908 82 V CB 1.802 33.594 31.823 -0.052 0.000 0.985 82 V HN 0.876 nan 8.190 nan 0.000 0.454 83 M N 4.295 123.908 119.600 0.023 0.000 2.077 83 M HA 0.331 4.811 4.480 0.001 0.000 0.348 83 M C -0.147 176.211 176.300 0.097 0.000 1.252 83 M CA 0.125 55.507 55.300 0.138 0.000 1.096 83 M CB 0.713 33.424 32.600 0.185 0.000 1.568 83 M HN 0.644 nan 8.290 nan 0.000 0.456 84 Q N 2.768 122.599 119.800 0.052 0.000 2.465 84 Q HA 0.496 4.836 4.340 0.001 0.000 0.237 84 Q C -0.494 175.433 176.000 -0.122 0.000 1.051 84 Q CA -0.281 55.493 55.803 -0.048 0.000 0.874 84 Q CB 1.110 29.785 28.738 -0.104 0.000 1.207 84 Q HN 0.979 nan 8.270 nan 0.000 0.508 85 G N 3.394 112.171 108.800 -0.038 0.000 2.949 85 G HA2 -0.130 3.830 3.960 0.001 0.000 0.658 85 G HA3 -0.130 3.830 3.960 0.001 0.000 0.658 85 G C -1.241 173.632 174.900 -0.045 0.000 1.194 85 G CA -0.830 44.231 45.100 -0.065 0.000 1.204 85 G HN 0.547 nan 8.290 nan 0.000 0.524 86 R N 1.160 121.552 120.500 -0.180 0.000 2.787 86 R HA 0.841 5.181 4.340 0.001 0.000 0.271 86 R C -0.945 175.082 176.300 -0.456 0.000 0.993 86 R CA -1.049 54.919 56.100 -0.219 0.000 0.993 86 R CB 0.959 31.186 30.300 -0.122 0.000 1.155 86 R HN 0.245 nan 8.270 nan 0.000 0.486 87 F N 3.201 123.017 119.950 -0.223 0.000 2.347 87 F HA 0.369 4.897 4.527 0.001 0.000 0.366 87 F C 0.181 175.878 175.800 -0.173 0.000 1.107 87 F CA -0.566 57.289 58.000 -0.242 0.000 1.058 87 F CB 1.135 39.813 39.000 -0.536 0.000 1.236 87 F HN 0.278 nan 8.300 nan 0.000 0.456 88 H N 4.389 123.541 119.070 0.137 0.000 2.463 88 H HA 0.241 4.797 4.556 0.001 0.000 0.332 88 H C 0.844 176.021 175.328 -0.252 0.000 1.127 88 H CA -0.706 55.188 56.048 -0.256 0.000 1.238 88 H CB 1.851 31.037 29.762 -0.960 0.000 1.478 88 H HN 0.544 nan 8.280 nan 0.000 0.499 89 M N 2.009 121.561 119.600 -0.080 0.000 2.159 89 M HA -0.170 4.310 4.480 0.001 0.000 0.263 89 M C 1.979 178.237 176.300 -0.070 0.000 1.063 89 M CA 1.423 56.716 55.300 -0.012 0.000 1.110 89 M CB -1.074 31.561 32.600 0.058 0.000 1.374 89 M HN 0.665 nan 8.290 nan 0.000 0.411 90 Y N 0.125 120.478 120.300 0.088 0.000 2.483 90 Y HA -0.031 4.520 4.550 0.001 0.000 0.291 90 Y C 1.708 177.565 175.900 -0.073 0.000 1.143 90 Y CA 0.538 58.639 58.100 0.001 0.000 1.289 90 Y CB -1.406 37.043 38.460 -0.019 0.000 0.983 90 Y HN 0.164 nan 8.280 nan 0.000 0.556 91 E N 0.770 120.868 120.200 -0.170 0.000 2.418 91 E HA 0.036 4.387 4.350 0.001 0.000 0.197 91 E C 1.897 178.267 176.600 -0.383 0.000 1.026 91 E CA 0.903 57.129 56.400 -0.290 0.000 0.862 91 E CB -0.426 28.828 29.700 -0.743 0.000 0.799 91 E HN 0.748 nan 8.360 nan 0.000 0.518 92 G N 0.439 109.091 108.800 -0.246 0.000 2.159 92 G HA2 -0.267 3.694 3.960 0.001 0.000 0.227 92 G HA3 -0.267 3.694 3.960 0.001 0.000 0.227 92 G C -0.121 174.717 174.900 -0.103 0.000 0.986 92 G CA 0.003 45.015 45.100 -0.146 0.000 0.651 92 G HN 0.148 nan 8.290 nan 0.000 0.523 93 Y N 2.405 122.710 120.300 0.008 0.000 2.597 93 Y HA 0.390 4.941 4.550 0.001 0.000 0.336 93 Y C 1.594 177.467 175.900 -0.044 0.000 1.216 93 Y CA -0.168 57.927 58.100 -0.009 0.000 1.463 93 Y CB 0.464 38.934 38.460 0.017 0.000 1.303 93 Y HN 0.448 nan 8.280 nan 0.000 0.576 94 S N 1.606 117.366 115.700 0.100 0.000 2.608 94 S HA 0.092 4.562 4.470 0.001 0.000 0.261 94 S C 1.030 175.611 174.600 -0.031 0.000 1.314 94 S CA -0.681 57.524 58.200 0.009 0.000 0.992 94 S CB 0.680 63.864 63.200 -0.026 0.000 0.935 94 S HN 0.691 nan 8.310 nan 0.000 0.564 95 N N 1.588 120.259 118.700 -0.048 0.000 2.069 95 N HA -0.135 4.605 4.740 0.001 0.000 0.191 95 N C 1.177 176.604 175.510 -0.138 0.000 1.031 95 N CA 1.619 54.623 53.050 -0.076 0.000 0.852 95 N CB -0.792 37.653 38.487 -0.069 0.000 1.018 95 N HN 0.666 nan 8.380 nan 0.000 0.423 96 D N 0.220 120.533 120.400 -0.144 0.000 2.123 96 D HA -0.092 4.548 4.640 0.001 0.000 0.196 96 D C 1.655 177.790 176.300 -0.275 0.000 0.992 96 D CA 1.136 55.020 54.000 -0.194 0.000 0.833 96 D CB -0.406 40.299 40.800 -0.158 0.000 0.954 96 D HN 0.232 nan 8.370 nan 0.000 0.455 97 T N 0.627 115.017 114.554 -0.273 0.000 2.720 97 T HA -0.097 4.253 4.350 0.001 0.000 0.268 97 T C 2.200 176.545 174.700 -0.591 0.000 1.037 97 T CA 0.771 62.605 62.100 -0.442 0.000 1.144 97 T CB -0.148 68.514 68.868 -0.344 0.000 0.864 97 T HN -0.020 nan 8.240 nan 0.000 0.444 98 V N 1.276 120.964 119.914 -0.377 0.000 2.488 98 V HA -0.017 4.104 4.120 0.001 0.000 0.246 98 V C 2.774 178.675 176.094 -0.321 0.000 1.046 98 V CA 1.381 63.483 62.300 -0.331 0.000 1.053 98 V CB -0.998 30.733 31.823 -0.153 0.000 0.679 98 V HN 0.489 nan 8.190 nan 0.000 0.458 99 A N -0.149 122.494 122.820 -0.296 0.000 1.929 99 A HA -0.132 4.189 4.320 0.001 0.000 0.216 99 A C 2.199 179.566 177.584 -0.363 0.000 1.176 99 A CA 1.711 53.570 52.037 -0.297 0.000 0.628 99 A CB -0.470 18.360 19.000 -0.283 0.000 0.816 99 A HN 0.484 nan 8.150 nan 0.000 0.444 100 L N 0.134 121.105 121.223 -0.420 0.000 1.990 100 L HA -0.114 4.226 4.340 0.001 0.000 0.213 100 L C -0.728 175.900 176.870 -0.404 0.000 1.072 100 L CA 2.150 56.731 54.840 -0.432 0.000 0.755 100 L CB -0.837 40.939 42.059 -0.471 0.000 0.889 100 L HN 0.202 nan 8.230 nan 0.000 0.432 101 P HA -0.186 nan 4.420 nan 0.000 0.216 101 P C 1.754 178.976 177.300 -0.130 0.000 1.150 101 P CA 1.415 64.332 63.100 -0.306 0.000 0.837 101 P CB -0.129 31.359 31.700 -0.353 0.000 0.786 102 I N -0.823 119.640 120.570 -0.179 0.000 2.252 102 I HA -0.133 4.037 4.170 0.001 0.000 0.245 102 I C 2.276 178.323 176.117 -0.116 0.000 1.102 102 I CA 1.456 62.684 61.300 -0.121 0.000 1.385 102 I CB -1.311 36.608 38.000 -0.135 0.000 1.064 102 I HN -0.004 nan 8.210 nan 0.000 0.414 103 R N 0.189 120.552 120.500 -0.228 0.000 2.115 103 R HA -0.059 4.282 4.340 0.001 0.000 0.230 103 R C 2.398 178.679 176.300 -0.031 0.000 1.111 103 R CA 0.761 56.698 56.100 -0.272 0.000 0.976 103 R CB -0.254 29.514 30.300 -0.886 0.000 0.870 103 R HN 0.162 nan 8.270 nan 0.000 0.445 104 V N 1.286 121.176 119.914 -0.040 0.000 2.332 104 V HA -0.306 3.815 4.120 0.001 0.000 0.248 104 V C 2.311 178.464 176.094 0.098 0.000 1.055 104 V CA 1.820 64.159 62.300 0.064 0.000 1.038 104 V CB -0.357 31.536 31.823 0.117 0.000 0.651 104 V HN 0.349 nan 8.190 nan 0.000 0.450 105 M N -0.433 119.210 119.600 0.071 0.000 2.108 105 M HA -0.247 4.234 4.480 0.001 0.000 0.261 105 M C 2.322 178.670 176.300 0.080 0.000 1.066 105 M CA 2.136 57.480 55.300 0.073 0.000 1.107 105 M CB -0.459 32.159 32.600 0.031 0.000 1.356 105 M HN 0.224 nan 8.290 nan 0.000 0.406 106 K N 0.908 121.358 120.400 0.083 0.000 2.032 106 K HA -0.144 4.177 4.320 0.001 0.000 0.209 106 K C 1.500 178.169 176.600 0.115 0.000 1.048 106 K CA 1.572 57.924 56.287 0.108 0.000 0.927 106 K CB -0.483 32.121 32.500 0.175 0.000 0.712 106 K HN 0.119 nan 8.250 nan 0.000 0.441 107 L N 0.612 121.918 121.223 0.138 0.000 2.141 107 L HA 0.023 4.364 4.340 0.001 0.000 0.209 107 L C 1.971 178.894 176.870 0.089 0.000 1.094 107 L CA 1.326 56.227 54.840 0.101 0.000 0.763 107 L CB -0.455 41.655 42.059 0.086 0.000 0.908 107 L HN 0.198 nan 8.230 nan 0.000 0.437 108 L N -1.201 120.088 121.223 0.110 0.000 2.465 108 L HA 0.078 4.418 4.340 0.001 0.000 0.224 108 L C 1.461 178.396 176.870 0.110 0.000 1.145 108 L CA 0.816 55.734 54.840 0.130 0.000 0.834 108 L CB -0.418 41.761 42.059 0.199 0.000 0.944 108 L HN 0.520 nan 8.230 nan 0.000 0.451 109 G N -0.761 108.091 108.800 0.087 0.000 2.175 109 G HA2 -0.202 3.758 3.960 0.001 0.000 0.182 109 G HA3 -0.202 3.758 3.960 0.001 0.000 0.182 109 G C 0.156 175.088 174.900 0.054 0.000 1.003 109 G CA -0.267 44.872 45.100 0.065 0.000 0.666 109 G HN 0.006 nan 8.290 nan 0.000 0.506 110 V N 0.478 120.425 119.914 0.056 0.000 2.673 110 V HA 0.304 4.424 4.120 0.001 0.000 0.303 110 V C 1.446 177.553 176.094 0.023 0.000 1.046 110 V CA 1.438 63.758 62.300 0.035 0.000 1.126 110 V CB 1.470 33.309 31.823 0.027 0.000 0.934 110 V HN 0.373 nan 8.190 nan 0.000 0.487 111 K N 3.616 124.022 120.400 0.009 0.000 2.399 111 K HA 0.465 4.786 4.320 0.001 0.000 0.196 111 K C -0.145 176.449 176.600 -0.009 0.000 1.117 111 K CA 0.388 56.675 56.287 0.001 0.000 0.965 111 K CB 0.560 33.058 32.500 -0.003 0.000 0.983 111 K HN 0.574 nan 8.250 nan 0.000 0.531 112 I N 1.459 122.020 120.570 -0.014 0.000 2.533 112 I HA 0.258 4.428 4.170 0.001 0.000 0.290 112 I C -1.587 174.519 176.117 -0.018 0.000 1.056 112 I CA -1.253 60.034 61.300 -0.023 0.000 1.057 112 I CB 2.113 40.088 38.000 -0.042 0.000 1.240 112 I HN -0.148 nan 8.210 nan 0.000 0.423 113 L N 7.633 128.848 121.223 -0.013 0.000 2.296 113 L HA 0.625 4.965 4.340 0.001 0.000 0.286 113 L C -0.942 175.934 176.870 0.010 0.000 1.023 113 L CA -0.119 54.717 54.840 -0.007 0.000 0.812 113 L CB 1.253 43.301 42.059 -0.018 0.000 1.223 113 L HN 0.526 nan 8.230 nan 0.000 0.421 114 M N 5.595 125.210 119.600 0.025 0.000 2.227 114 M HA 0.611 5.091 4.480 0.001 0.000 0.335 114 M C -1.161 175.222 176.300 0.139 0.000 1.053 114 M CA -0.734 54.594 55.300 0.047 0.000 0.973 114 M CB 2.022 34.565 32.600 -0.095 0.000 1.623 114 M HN 0.309 nan 8.290 nan 0.000 0.434 115 V N 1.724 121.700 119.914 0.103 0.000 2.656 115 V HA 0.691 4.811 4.120 0.001 0.000 0.307 115 V C -0.369 175.798 176.094 0.122 0.000 1.051 115 V CA -0.688 61.663 62.300 0.084 0.000 0.893 115 V CB 2.051 33.858 31.823 -0.026 0.000 0.999 115 V HN 0.962 nan 8.190 nan 0.000 0.426 116 S N 3.147 118.905 115.700 0.097 0.000 2.566 116 S HA 0.917 5.388 4.470 0.001 0.000 0.298 116 S C -0.860 173.750 174.600 0.016 0.000 1.083 116 S CA -0.736 57.487 58.200 0.039 0.000 0.978 116 S CB 2.319 65.457 63.200 -0.105 0.000 1.073 116 S HN 1.080 nan 8.310 nan 0.000 0.491 117 N N -0.130 118.596 118.700 0.044 0.000 2.732 117 N HA 0.671 5.411 4.740 0.001 0.000 0.259 117 N C -1.452 174.145 175.510 0.146 0.000 1.402 117 N CA -0.920 52.189 53.050 0.099 0.000 0.829 117 N CB 1.197 39.743 38.487 0.099 0.000 1.495 117 N HN 0.912 nan 8.380 nan 0.000 0.511 118 A N -0.317 122.606 122.820 0.172 0.000 2.274 118 A HA 0.865 5.185 4.320 0.001 0.000 0.309 118 A C -0.425 177.276 177.584 0.196 0.000 1.226 118 A CA -0.233 51.901 52.037 0.163 0.000 0.853 118 A CB -0.127 18.953 19.000 0.133 0.000 1.146 118 A HN 1.023 nan 8.150 nan 0.000 0.518 119 A N 1.840 124.764 122.820 0.173 0.000 2.423 119 A HA 0.841 5.161 4.320 0.001 0.000 0.304 119 A C 0.332 177.956 177.584 0.066 0.000 1.104 119 A CA -0.138 51.993 52.037 0.156 0.000 0.757 119 A CB 1.210 20.340 19.000 0.217 0.000 1.313 119 A HN 1.695 nan 8.150 nan 0.000 0.423 120 G N -0.190 108.625 108.800 0.023 0.000 2.415 120 G HA2 0.489 4.449 3.960 0.001 0.000 0.269 120 G HA3 0.489 4.449 3.960 0.001 0.000 0.269 120 G C 0.337 175.220 174.900 -0.028 0.000 1.209 120 G CA 0.237 45.323 45.100 -0.022 0.000 0.835 120 G HN 1.213 nan 8.290 nan 0.000 0.534 121 G N 0.967 109.743 108.800 -0.039 0.000 2.350 121 G HA2 0.419 4.380 3.960 0.001 0.000 0.306 121 G HA3 0.419 4.380 3.960 0.001 0.000 0.306 121 G C 0.774 175.645 174.900 -0.049 0.000 1.094 121 G CA -0.517 44.556 45.100 -0.046 0.000 0.953 121 G HN 0.516 nan 8.290 nan 0.000 0.420 122 L N 2.488 123.684 121.223 -0.045 0.000 2.189 122 L HA 0.133 4.473 4.340 0.001 0.000 0.199 122 L C 1.606 178.454 176.870 -0.035 0.000 1.074 122 L CA -0.193 54.625 54.840 -0.038 0.000 0.783 122 L CB -0.276 41.762 42.059 -0.034 0.000 0.955 122 L HN 0.438 nan 8.230 nan 0.000 0.460 123 N N 1.483 120.161 118.700 -0.037 0.000 2.359 123 N HA -0.118 4.622 4.740 0.001 0.000 0.261 123 N C 0.683 176.165 175.510 -0.047 0.000 1.267 123 N CA 0.278 53.307 53.050 -0.035 0.000 0.864 123 N CB 0.758 39.222 38.487 -0.038 0.000 1.063 123 N HN 0.083 nan 8.380 nan 0.000 0.474 124 R N 1.593 122.075 120.500 -0.030 0.000 2.316 124 R HA -0.045 4.296 4.340 0.001 0.000 0.202 124 R C 1.577 177.859 176.300 -0.030 0.000 1.029 124 R CA 0.533 56.616 56.100 -0.028 0.000 1.018 124 R CB -0.528 29.763 30.300 -0.015 0.000 0.888 124 R HN 0.693 nan 8.270 nan 0.000 0.471 125 S N -0.605 115.075 115.700 -0.033 0.000 2.558 125 S HA 0.128 4.599 4.470 0.001 0.000 0.217 125 S C 0.959 175.509 174.600 -0.084 0.000 0.975 125 S CA -0.274 57.915 58.200 -0.018 0.000 0.912 125 S CB 0.010 63.232 63.200 0.037 0.000 0.776 125 S HN 0.069 nan 8.310 nan 0.000 0.526 126 L N 1.935 123.063 121.223 -0.157 0.000 2.436 126 L HA 0.442 4.782 4.340 0.001 0.000 0.265 126 L C 0.224 177.018 176.870 -0.127 0.000 1.168 126 L CA -0.285 54.409 54.840 -0.244 0.000 0.815 126 L CB 0.689 42.612 42.059 -0.226 0.000 1.109 126 L HN 0.185 nan 8.230 nan 0.000 0.462 127 K N 2.630 122.962 120.400 -0.113 0.000 2.385 127 K HA 0.508 4.828 4.320 0.001 0.000 0.248 127 K C -0.940 175.613 176.600 -0.078 0.000 0.955 127 K CA -1.064 55.181 56.287 -0.070 0.000 0.816 127 K CB 2.180 34.656 32.500 -0.040 0.000 1.250 127 K HN 0.376 nan 8.250 nan 0.000 0.434 128 L N 1.341 122.523 121.223 -0.067 0.000 2.593 128 L HA -0.125 4.216 4.340 0.001 0.000 0.287 128 L C 1.339 178.153 176.870 -0.094 0.000 1.243 128 L CA 1.480 56.278 54.840 -0.070 0.000 0.890 128 L CB -0.237 41.787 42.059 -0.059 0.000 1.134 128 L HN 1.160 nan 8.230 nan 0.000 0.502 129 G N 1.685 110.419 108.800 -0.110 0.000 2.199 129 G HA2 -0.238 3.722 3.960 0.001 0.000 0.254 129 G HA3 -0.238 3.722 3.960 0.001 0.000 0.254 129 G C 0.125 174.815 174.900 -0.350 0.000 0.982 129 G CA -0.023 44.961 45.100 -0.194 0.000 0.632 129 G HN 0.637 nan 8.290 nan 0.000 0.529 130 D N -0.018 120.255 120.400 -0.212 0.000 2.400 130 D HA 0.471 5.112 4.640 0.001 0.000 0.238 130 D C 0.494 176.718 176.300 -0.126 0.000 1.157 130 D CA 0.320 54.219 54.000 -0.168 0.000 0.889 130 D CB 0.207 40.975 40.800 -0.054 0.000 1.199 130 D HN 0.218 nan 8.370 nan 0.000 0.436 131 F N 0.268 120.364 119.950 0.243 0.000 2.415 131 F HA 0.348 4.875 4.527 0.001 0.000 0.348 131 F C 0.199 176.202 175.800 0.339 0.000 1.119 131 F CA -0.987 57.212 58.000 0.332 0.000 1.069 131 F CB 1.289 40.592 39.000 0.505 0.000 1.124 131 F HN -0.125 nan 8.300 nan 0.000 0.472 132 V N 5.653 125.838 119.914 0.451 0.000 2.304 132 V HA 0.262 4.383 4.120 0.001 0.000 0.278 132 V C 0.269 176.506 176.094 0.237 0.000 1.018 132 V CA -0.752 61.737 62.300 0.315 0.000 0.814 132 V CB 0.893 32.827 31.823 0.185 0.000 1.021 132 V HN 0.594 nan 8.190 nan 0.000 0.440 133 I N 5.324 126.051 120.570 0.263 0.000 2.683 133 I HA 0.060 4.230 4.170 0.001 0.000 0.286 133 I C 0.299 176.385 176.117 -0.051 0.000 1.175 133 I CA 0.145 61.490 61.300 0.075 0.000 1.429 133 I CB 0.527 38.660 38.000 0.222 0.000 1.371 133 I HN 0.375 nan 8.210 nan 0.000 0.569 134 L N 7.946 129.012 121.223 -0.263 0.000 2.360 134 L HA 0.129 4.470 4.340 0.001 0.000 0.276 134 L C 1.232 177.820 176.870 -0.470 0.000 1.121 134 L CA -0.087 54.473 54.840 -0.468 0.000 0.845 134 L CB 0.316 41.821 42.059 -0.924 0.000 1.143 134 L HN 0.732 nan 8.230 nan 0.000 0.452 135 K N -0.041 120.194 120.400 -0.275 0.000 2.355 135 K HA 0.286 4.607 4.320 0.001 0.000 0.198 135 K C -0.204 176.390 176.600 -0.010 0.000 1.039 135 K CA -0.232 56.015 56.287 -0.066 0.000 1.075 135 K CB 0.857 33.375 32.500 0.030 0.000 0.870 135 K HN 0.482 nan 8.250 nan 0.000 0.540 136 D N 0.162 120.444 120.400 -0.197 0.000 2.755 136 D HA 0.147 4.787 4.640 0.001 0.000 0.277 136 D C -1.726 174.575 176.300 0.002 0.000 1.261 136 D CA -0.545 53.457 54.000 0.003 0.000 0.759 136 D CB 1.240 42.061 40.800 0.035 0.000 1.279 136 D HN 0.329 nan 8.370 nan 0.000 0.420 137 H N -0.689 118.498 119.070 0.196 0.000 2.980 137 H HA 0.685 5.242 4.556 0.001 0.000 0.367 137 H C -0.891 174.549 175.328 0.187 0.000 1.206 137 H CA -1.012 55.156 56.048 0.200 0.000 1.126 137 H CB 1.521 31.451 29.762 0.282 0.000 1.838 137 H HN 0.232 nan 8.280 nan 0.000 0.552 138 I N 2.551 123.373 120.570 0.421 0.000 2.382 138 I HA 0.087 4.257 4.170 0.001 0.000 0.285 138 I C -0.930 175.384 176.117 0.329 0.000 1.007 138 I CA -0.603 60.898 61.300 0.335 0.000 1.142 138 I CB 1.655 39.766 38.000 0.184 0.000 1.289 138 I HN 0.593 nan 8.210 nan 0.000 0.453 139 Y N 7.187 127.589 120.300 0.171 0.000 2.736 139 Y HA 0.258 4.808 4.550 0.001 0.000 0.339 139 Y C 1.167 177.099 175.900 0.053 0.000 1.301 139 Y CA -0.634 57.490 58.100 0.040 0.000 1.676 139 Y CB 0.484 38.943 38.460 -0.002 0.000 1.725 139 Y HN 0.671 nan 8.280 nan 0.000 0.466 140 L N 3.664 124.997 121.223 0.184 0.000 1.997 140 L HA -0.232 4.109 4.340 0.001 0.000 0.216 140 L C -0.670 176.167 176.870 -0.055 0.000 1.074 140 L CA 1.624 56.499 54.840 0.058 0.000 0.763 140 L CB -1.703 40.392 42.059 0.060 0.000 0.890 140 L HN 0.447 nan 8.230 nan 0.000 0.434 141 P HA -0.110 nan 4.420 nan 0.000 0.218 141 P C 1.520 178.542 177.300 -0.464 0.000 1.149 141 P CA 1.584 64.563 63.100 -0.202 0.000 0.817 141 P CB -0.168 31.470 31.700 -0.103 0.000 0.785 142 G N 0.016 108.212 108.800 -1.006 0.000 2.404 142 G HA2 -0.206 3.755 3.960 0.001 0.000 0.215 142 G HA3 -0.206 3.755 3.960 0.001 0.000 0.215 142 G C 1.455 176.147 174.900 -0.347 0.000 1.174 142 G CA 0.483 44.964 45.100 -1.031 0.000 0.780 142 G HN 0.218 nan 8.290 nan 0.000 0.537 143 L N 0.748 121.856 121.223 -0.191 0.000 2.131 143 L HA 0.039 4.380 4.340 0.001 0.000 0.210 143 L C 2.721 179.550 176.870 -0.069 0.000 1.092 143 L CA 0.882 55.684 54.840 -0.064 0.000 0.759 143 L CB -0.343 41.713 42.059 -0.005 0.000 0.903 143 L HN 0.319 nan 8.230 nan 0.000 0.435 144 G N -1.127 107.615 108.800 -0.098 0.000 3.262 144 G HA2 0.202 4.162 3.960 0.001 0.000 0.228 144 G HA3 0.202 4.162 3.960 0.001 0.000 0.228 144 G C 0.729 175.584 174.900 -0.074 0.000 1.197 144 G CA -0.283 44.776 45.100 -0.067 0.000 0.819 144 G HN 0.226 nan 8.290 nan 0.000 0.531 145 L N -0.434 120.732 121.223 -0.094 0.000 4.447 145 L HA -0.122 4.218 4.340 0.001 0.000 0.400 145 L C -0.147 176.668 176.870 -0.090 0.000 1.110 145 L CA 0.156 54.951 54.840 -0.075 0.000 1.010 145 L CB -1.883 40.151 42.059 -0.042 0.000 2.154 145 L HN 0.306 nan 8.230 nan 0.000 0.685 146 N N 0.315 118.928 118.700 -0.145 0.000 2.480 146 N HA 0.181 4.922 4.740 0.001 0.000 0.281 146 N C 0.197 175.579 175.510 -0.213 0.000 1.381 146 N CA -0.180 52.790 53.050 -0.133 0.000 0.903 146 N CB 0.207 38.638 38.487 -0.092 0.000 1.274 146 N HN 0.366 nan 8.380 nan 0.000 0.505 147 N N 1.563 120.118 118.700 -0.243 0.000 2.483 147 N HA -0.003 4.738 4.740 0.001 0.000 0.264 147 N C 1.350 176.860 175.510 0.000 0.000 1.197 147 N CA -0.021 52.910 53.050 -0.200 0.000 0.927 147 N CB 1.007 39.442 38.487 -0.088 0.000 1.065 147 N HN 0.254 nan 8.380 nan 0.000 0.461 148 I N 3.960 124.624 120.570 0.157 0.000 2.502 148 I HA -0.255 3.915 4.170 0.001 0.000 0.258 148 I C 1.398 177.495 176.117 -0.033 0.000 1.172 148 I CA 1.248 62.583 61.300 0.059 0.000 1.430 148 I CB 0.239 38.272 38.000 0.055 0.000 1.086 148 I HN 0.606 nan 8.210 nan 0.000 0.440 149 L N 0.132 121.335 121.223 -0.033 0.000 2.558 149 L HA 0.091 4.431 4.340 0.001 0.000 0.225 149 L C 0.673 177.485 176.870 -0.097 0.000 1.128 149 L CA -0.383 54.387 54.840 -0.117 0.000 0.868 149 L CB 0.012 41.983 42.059 -0.146 0.000 1.006 149 L HN -0.081 nan 8.230 nan 0.000 0.454 150 V N 1.311 121.188 119.914 -0.060 0.000 2.644 150 V HA 0.305 4.425 4.120 0.001 0.000 0.305 150 V C 0.881 176.939 176.094 -0.061 0.000 1.053 150 V CA 0.965 63.233 62.300 -0.052 0.000 1.186 150 V CB -0.396 31.401 31.823 -0.043 0.000 0.895 150 V HN 0.552 nan 8.190 nan 0.000 0.490 151 G N 6.000 114.765 108.800 -0.057 0.000 2.353 151 G HA2 0.048 4.008 3.960 0.001 0.000 0.615 151 G HA3 0.048 4.008 3.960 0.001 0.000 0.615 151 G C -3.179 171.684 174.900 -0.062 0.000 1.280 151 G CA -0.951 44.117 45.100 -0.054 0.000 1.000 151 G HN 0.651 nan 8.290 nan 0.000 0.516 152 P HA 0.249 nan 4.420 nan 0.000 0.264 152 P C 0.012 177.279 177.300 -0.055 0.000 1.193 152 P CA -0.125 62.948 63.100 -0.046 0.000 0.763 152 P CB 0.409 32.092 31.700 -0.029 0.000 0.810 153 N N 2.771 121.434 118.700 -0.062 0.000 2.492 153 N HA -0.025 4.716 4.740 0.001 0.000 0.262 153 N C -0.259 175.268 175.510 0.028 0.000 1.202 153 N CA 0.100 53.126 53.050 -0.040 0.000 0.926 153 N CB 0.228 38.686 38.487 -0.047 0.000 1.078 153 N HN 0.164 nan 8.380 nan 0.000 0.454 154 Q N 2.301 122.157 119.800 0.094 0.000 2.490 154 Q HA 0.028 4.368 4.340 0.001 0.000 0.226 154 Q C 0.230 176.368 176.000 0.230 0.000 1.132 154 Q CA -0.146 55.766 55.803 0.181 0.000 0.928 154 Q CB 1.098 30.003 28.738 0.277 0.000 1.299 154 Q HN 0.694 nan 8.270 nan 0.000 0.528 155 E N 2.591 122.852 120.200 0.102 0.000 2.160 155 E HA -0.167 4.184 4.350 0.001 0.000 0.195 155 E C 1.507 178.101 176.600 -0.010 0.000 0.991 155 E CA 1.488 57.914 56.400 0.044 0.000 0.810 155 E CB 0.111 29.813 29.700 0.003 0.000 0.742 155 E HN 0.645 nan 8.360 nan 0.000 0.466 156 A N -0.806 121.982 122.820 -0.054 0.000 2.024 156 A HA -0.147 4.173 4.320 0.001 0.000 0.220 156 A C 1.771 179.132 177.584 -0.373 0.000 1.164 156 A CA 1.388 53.282 52.037 -0.240 0.000 0.643 156 A CB -0.635 18.154 19.000 -0.352 0.000 0.806 156 A HN 0.354 nan 8.150 nan 0.000 0.451 157 F N -1.448 118.502 119.950 0.000 0.000 2.505 157 F HA 0.416 4.943 4.527 0.001 0.000 0.289 157 F C 1.463 177.129 175.800 -0.223 0.000 1.101 157 F CA 0.799 58.787 58.000 -0.019 0.000 1.446 157 F CB 0.204 39.269 39.000 0.109 0.000 1.123 157 F HN 0.383 nan 8.300 nan 0.000 0.564 158 G N -1.215 107.458 108.800 -0.212 0.000 2.430 158 G HA2 0.344 4.304 3.960 0.001 0.000 0.300 158 G HA3 0.344 4.304 3.960 0.001 0.000 0.300 158 G C -1.371 173.309 174.900 -0.365 0.000 1.330 158 G CA -0.620 44.057 45.100 -0.705 0.000 0.813 158 G HN -0.156 nan 8.290 nan 0.000 0.487 159 T N -1.118 113.276 114.554 -0.265 0.000 2.849 159 T HA 0.381 4.731 4.350 0.001 0.000 0.284 159 T C 1.780 176.515 174.700 0.059 0.000 1.004 159 T CA 0.083 62.160 62.100 -0.039 0.000 1.021 159 T CB 1.225 70.088 68.868 -0.009 0.000 1.013 159 T HN 0.692 nan 8.240 nan 0.000 0.527 160 R N 1.619 122.071 120.500 -0.079 0.000 2.083 160 R HA 0.026 4.366 4.340 0.001 0.000 0.237 160 R C -0.039 175.979 176.300 -0.471 0.000 1.137 160 R CA 1.765 57.649 56.100 -0.359 0.000 0.951 160 R CB -0.405 29.484 30.300 -0.686 0.000 0.851 160 R HN 0.565 nan 8.270 nan 0.000 0.434 161 F N 2.316 122.319 119.950 0.089 0.000 2.363 161 F HA 0.422 4.950 4.527 0.002 0.000 0.366 161 F C -2.024 173.826 175.800 0.083 0.000 1.083 161 F CA -2.979 55.068 58.000 0.078 0.000 1.176 161 F CB 1.037 40.069 39.000 0.052 0.000 1.432 161 F HN -0.005 nan 8.300 nan 0.000 0.482 162 P HA 0.280 nan 4.420 nan 0.000 0.276 162 P C -0.162 177.229 177.300 0.152 0.000 1.235 162 P CA -0.205 63.000 63.100 0.175 0.000 0.772 162 P CB 1.017 32.838 31.700 0.201 0.000 0.871 163 A N 3.511 126.395 122.820 0.107 0.000 2.425 163 A HA 0.254 4.575 4.320 0.001 0.000 0.242 163 A C 0.451 178.069 177.584 0.057 0.000 1.077 163 A CA -0.197 51.886 52.037 0.077 0.000 0.781 163 A CB -0.238 18.792 19.000 0.051 0.000 1.020 163 A HN 0.643 nan 8.150 nan 0.000 0.494 164 L N 1.920 123.167 121.223 0.040 0.000 3.141 164 L HA 0.187 4.528 4.340 0.001 0.000 0.263 164 L C 0.712 177.565 176.870 -0.029 0.000 1.312 164 L CA -0.048 54.791 54.840 -0.002 0.000 1.012 164 L CB 0.386 42.447 42.059 0.003 0.000 1.408 164 L HN 0.668 nan 8.230 nan 0.000 0.559 165 S N 0.583 116.277 115.700 -0.010 0.000 2.523 165 S HA 0.153 4.624 4.470 0.001 0.000 0.275 165 S C 1.052 175.642 174.600 -0.017 0.000 1.281 165 S CA -0.082 58.115 58.200 -0.006 0.000 1.050 165 S CB 0.367 63.571 63.200 0.006 0.000 0.937 165 S HN 0.630 nan 8.310 nan 0.000 0.492 166 N N 2.580 121.278 118.700 -0.004 0.000 2.708 166 N HA -0.234 4.506 4.740 0.001 0.000 0.249 166 N C 0.849 176.334 175.510 -0.042 0.000 1.097 166 N CA 1.078 54.130 53.050 0.003 0.000 0.710 166 N CB -1.359 37.132 38.487 0.005 0.000 1.032 166 N HN 0.723 nan 8.380 nan 0.000 0.551 167 A N -0.938 121.819 122.820 -0.105 0.000 1.908 167 A HA -0.117 4.204 4.320 0.001 0.000 0.218 167 A C 0.610 177.914 177.584 -0.467 0.000 1.181 167 A CA 1.416 53.279 52.037 -0.291 0.000 0.627 167 A CB -0.405 18.353 19.000 -0.404 0.000 0.818 167 A HN 0.449 nan 8.150 nan 0.000 0.445 168 Y N 0.753 121.037 120.300 -0.026 0.000 2.676 168 Y HA 0.346 4.896 4.550 0.000 0.000 0.338 168 Y C 0.038 175.953 175.900 0.025 0.000 1.057 168 Y CA -1.377 56.719 58.100 -0.007 0.000 1.314 168 Y CB -0.247 38.200 38.460 -0.022 0.000 1.164 168 Y HN 0.288 nan 8.280 nan 0.000 0.509 169 D N 2.930 123.382 120.400 0.088 0.000 2.661 169 D HA -0.120 4.520 4.640 0.001 0.000 0.244 169 D C 1.493 177.854 176.300 0.103 0.000 1.196 169 D CA 0.380 54.421 54.000 0.068 0.000 0.881 169 D CB 0.819 41.644 40.800 0.041 0.000 1.141 169 D HN 0.669 nan 8.370 nan 0.000 0.530 170 R N 2.687 123.234 120.500 0.080 0.000 2.120 170 R HA -0.167 4.173 4.340 0.001 0.000 0.234 170 R C 0.842 177.180 176.300 0.063 0.000 1.123 170 R CA 1.166 57.315 56.100 0.081 0.000 0.975 170 R CB -0.180 30.156 30.300 0.059 0.000 0.866 170 R HN 0.382 nan 8.270 nan 0.000 0.446 171 D N 1.325 121.748 120.400 0.038 0.000 2.117 171 D HA -0.066 4.575 4.640 0.001 0.000 0.198 171 D C 2.171 178.469 176.300 -0.004 0.000 0.982 171 D CA 1.073 55.080 54.000 0.013 0.000 0.828 171 D CB -0.137 40.662 40.800 -0.002 0.000 0.967 171 D HN 0.234 nan 8.370 nan 0.000 0.464 172 L N 0.407 121.630 121.223 -0.001 0.000 2.083 172 L HA -0.132 4.208 4.340 0.001 0.000 0.209 172 L C 2.583 179.423 176.870 -0.049 0.000 1.083 172 L CA 1.058 55.857 54.840 -0.067 0.000 0.752 172 L CB -0.249 41.801 42.059 -0.015 0.000 0.899 172 L HN -0.045 nan 8.230 nan 0.000 0.433 173 R N 0.140 120.721 120.500 0.136 0.000 2.081 173 R HA -0.187 4.153 4.340 0.001 0.000 0.235 173 R C 2.347 178.726 176.300 0.132 0.000 1.131 173 R CA 1.393 57.630 56.100 0.228 0.000 0.960 173 R CB -0.255 30.181 30.300 0.227 0.000 0.856 173 R HN 0.250 nan 8.270 nan 0.000 0.436 174 K N 0.834 121.278 120.400 0.074 0.000 2.032 174 K HA -0.186 4.134 4.320 0.001 0.000 0.209 174 K C 2.037 178.650 176.600 0.023 0.000 1.048 174 K CA 1.330 57.646 56.287 0.048 0.000 0.927 174 K CB -0.144 32.373 32.500 0.028 0.000 0.712 174 K HN 0.044 nan 8.250 nan 0.000 0.441 175 L N 1.001 122.209 121.223 -0.025 0.000 2.046 175 L HA -0.067 4.274 4.340 0.001 0.000 0.208 175 L C 2.221 179.059 176.870 -0.052 0.000 1.077 175 L CA 2.107 56.910 54.840 -0.062 0.000 0.747 175 L CB -0.761 41.225 42.059 -0.122 0.000 0.896 175 L HN 0.242 nan 8.230 nan 0.000 0.432 176 A N -1.248 121.505 122.820 -0.112 0.000 1.933 176 A HA -0.132 4.188 4.320 0.001 0.000 0.218 176 A C 2.284 180.117 177.584 0.415 0.000 1.175 176 A CA 1.952 53.979 52.037 -0.016 0.000 0.628 176 A CB -1.024 17.779 19.000 -0.328 0.000 0.814 176 A HN 0.320 nan 8.150 nan 0.000 0.444 177 V N -0.207 119.862 119.914 0.258 0.000 2.323 177 V HA -0.280 3.840 4.120 0.001 0.000 0.244 177 V C 2.631 178.747 176.094 0.037 0.000 1.041 177 V CA 2.147 64.556 62.300 0.182 0.000 1.025 177 V CB -0.829 31.071 31.823 0.129 0.000 0.656 177 V HN 0.647 nan 8.190 nan 0.000 0.451 178 Q N -0.450 119.366 119.800 0.026 0.000 2.077 178 Q HA -0.214 4.127 4.340 0.001 0.000 0.206 178 Q C 2.279 178.250 176.000 -0.049 0.000 0.989 178 Q CA 2.124 57.915 55.803 -0.021 0.000 0.853 178 Q CB -0.416 28.315 28.738 -0.012 0.000 0.907 178 Q HN 0.547 nan 8.270 nan 0.000 0.418 179 V N 0.841 120.760 119.914 0.010 0.000 2.407 179 V HA -0.267 3.853 4.120 0.001 0.000 0.248 179 V C 2.242 178.213 176.094 -0.206 0.000 1.055 179 V CA 1.690 63.999 62.300 0.015 0.000 1.049 179 V CB -1.022 30.903 31.823 0.170 0.000 0.662 179 V HN 0.402 nan 8.190 nan 0.000 0.455 180 A N -0.176 122.414 122.820 -0.382 0.000 1.877 180 A HA -0.241 4.080 4.320 0.001 0.000 0.216 180 A C 2.199 179.205 177.584 -0.964 0.000 1.186 180 A CA 1.901 53.148 52.037 -1.318 0.000 0.620 180 A CB -0.472 17.818 19.000 -1.183 0.000 0.822 180 A HN 0.598 nan 8.150 nan 0.000 0.443 181 E N -0.306 119.619 120.200 -0.458 0.000 2.051 181 E HA -0.200 4.150 4.350 0.001 0.000 0.192 181 E C 1.906 178.368 176.600 -0.231 0.000 0.991 181 E CA 1.365 57.590 56.400 -0.292 0.000 0.799 181 E CB -0.191 29.412 29.700 -0.163 0.000 0.748 181 E HN 0.721 nan 8.360 nan 0.000 0.449 182 E N 0.266 120.354 120.200 -0.187 0.000 2.333 182 E HA -0.131 4.220 4.350 0.001 0.000 0.198 182 E C 0.710 177.251 176.600 -0.098 0.000 1.007 182 E CA 0.680 57.015 56.400 -0.108 0.000 0.845 182 E CB -0.024 29.638 29.700 -0.065 0.000 0.766 182 E HN 0.193 nan 8.360 nan 0.000 0.507 183 N N -1.144 117.446 118.700 -0.185 0.000 2.204 183 N HA 0.135 4.876 4.740 0.001 0.000 0.219 183 N C 0.332 175.854 175.510 0.020 0.000 1.151 183 N CA 0.413 53.434 53.050 -0.047 0.000 0.867 183 N CB 1.683 40.224 38.487 0.091 0.000 1.043 183 N HN 0.144 nan 8.380 nan 0.000 0.516 184 G N 0.994 109.741 108.800 -0.088 0.000 2.143 184 G HA2 -0.291 3.669 3.960 0.001 0.000 0.249 184 G HA3 -0.291 3.669 3.960 0.001 0.000 0.249 184 G C 0.273 175.212 174.900 0.066 0.000 0.981 184 G CA 0.596 45.694 45.100 -0.003 0.000 0.665 184 G HN 0.500 nan 8.290 nan 0.000 0.528 185 F N -1.300 118.602 119.950 -0.079 0.000 2.791 185 F HA 0.582 5.110 4.527 0.001 0.000 0.316 185 F C 1.430 177.151 175.800 -0.131 0.000 1.134 185 F CA 0.025 57.970 58.000 -0.092 0.000 1.222 185 F CB -0.173 38.786 39.000 -0.068 0.000 1.034 185 F HN 0.081 nan 8.300 nan 0.000 0.516 186 G N 2.169 110.771 108.800 -0.329 0.000 2.475 186 G HA2 -0.358 3.602 3.960 0.001 0.000 0.220 186 G HA3 -0.358 3.602 3.960 0.001 0.000 0.220 186 G C 1.509 176.330 174.900 -0.132 0.000 1.125 186 G CA 1.198 46.135 45.100 -0.272 0.000 0.755 186 G HN 0.570 nan 8.290 nan 0.000 0.565 187 N N 0.835 119.489 118.700 -0.076 0.000 2.520 187 N HA -0.024 4.716 4.740 0.001 0.000 0.185 187 N C 1.917 177.404 175.510 -0.038 0.000 1.068 187 N CA 0.550 53.562 53.050 -0.063 0.000 0.911 187 N CB -0.299 38.170 38.487 -0.030 0.000 0.961 187 N HN 0.387 nan 8.380 nan 0.000 0.446 188 L N 0.491 121.729 121.223 0.025 0.000 2.446 188 L HA 0.179 4.519 4.340 0.001 0.000 0.219 188 L C 0.336 177.309 176.870 0.172 0.000 1.116 188 L CA 0.120 54.993 54.840 0.054 0.000 0.844 188 L CB 0.151 42.203 42.059 -0.012 0.000 0.970 188 L HN -0.072 nan 8.230 nan 0.000 0.457 189 V N 0.737 120.716 119.914 0.109 0.000 2.406 189 V HA 0.235 4.355 4.120 0.001 0.000 0.272 189 V C -0.007 176.120 176.094 0.056 0.000 1.043 189 V CA -0.463 61.969 62.300 0.220 0.000 0.915 189 V CB 0.842 32.753 31.823 0.146 0.000 0.988 189 V HN 0.178 nan 8.190 nan 0.000 0.466 190 H N 3.459 122.654 119.070 0.208 0.000 2.754 190 H HA 0.615 5.171 4.556 0.001 0.000 0.352 190 H C -0.964 174.469 175.328 0.174 0.000 1.213 190 H CA -0.884 55.255 56.048 0.151 0.000 1.244 190 H CB 2.421 32.250 29.762 0.111 0.000 1.843 190 H HN 0.566 nan 8.280 nan 0.000 0.587 191 Q N 0.055 120.007 119.800 0.253 0.000 2.394 191 Q HA 0.609 4.949 4.340 0.001 0.000 0.273 191 Q C -0.545 175.533 176.000 0.130 0.000 1.089 191 Q CA -1.061 54.845 55.803 0.172 0.000 0.812 191 Q CB 3.361 32.179 28.738 0.134 0.000 1.353 191 Q HN 0.900 nan 8.270 nan 0.000 0.438 192 G N -0.202 108.643 108.800 0.075 0.000 2.430 192 G HA2 0.364 4.325 3.960 0.001 0.000 0.300 192 G HA3 0.364 4.325 3.960 0.001 0.000 0.300 192 G C -1.666 173.245 174.900 0.018 0.000 1.330 192 G CA -0.633 44.500 45.100 0.054 0.000 0.813 192 G HN 0.337 nan 8.290 nan 0.000 0.487 193 V N 0.828 120.763 119.914 0.034 0.000 2.432 193 V HA 0.409 4.530 4.120 0.001 0.000 0.275 193 V C -0.511 175.637 176.094 0.091 0.000 1.043 193 V CA -0.448 61.881 62.300 0.048 0.000 0.925 193 V CB 0.923 32.780 31.823 0.056 0.000 0.985 193 V HN 0.653 nan 8.190 nan 0.000 0.466 194 Y N 5.136 125.423 120.300 -0.022 0.000 2.320 194 Y HA 0.614 5.164 4.550 0.001 0.000 0.334 194 Y C -0.191 175.752 175.900 0.072 0.000 1.055 194 Y CA -0.354 57.751 58.100 0.010 0.000 1.143 194 Y CB 1.679 40.121 38.460 -0.030 0.000 1.193 194 Y HN 0.459 nan 8.280 nan 0.000 0.477 195 V N 8.710 128.443 119.914 -0.302 0.000 2.513 195 V HA 0.424 4.545 4.120 0.001 0.000 0.299 195 V C -0.658 175.245 176.094 -0.317 0.000 1.035 195 V CA -0.999 61.221 62.300 -0.134 0.000 0.889 195 V CB 1.555 33.339 31.823 -0.065 0.000 0.988 195 V HN 0.955 nan 8.190 nan 0.000 0.440 196 M N 6.186 125.795 119.600 0.015 0.000 2.108 196 M HA 0.436 4.916 4.480 0.001 0.000 0.354 196 M C -0.436 175.912 176.300 0.081 0.000 1.229 196 M CA -0.209 55.154 55.300 0.105 0.000 1.081 196 M CB 0.563 33.333 32.600 0.284 0.000 1.606 196 M HN 0.818 nan 8.290 nan 0.000 0.467 197 N N 3.844 122.577 118.700 0.055 0.000 2.426 197 N HA 0.306 5.047 4.740 0.001 0.000 0.257 197 N C 0.963 176.546 175.510 0.122 0.000 1.002 197 N CA 0.179 53.269 53.050 0.067 0.000 0.942 197 N CB 1.413 39.923 38.487 0.038 0.000 1.112 197 N HN 0.840 nan 8.380 nan 0.000 0.499 198 G N 2.643 111.513 108.800 0.117 0.000 2.503 198 G HA2 0.015 3.975 3.960 0.001 0.000 0.221 198 G HA3 0.015 3.975 3.960 0.001 0.000 0.221 198 G C 0.843 175.853 174.900 0.184 0.000 1.131 198 G CA 0.800 45.987 45.100 0.146 0.000 0.756 198 G HN 1.160 nan 8.290 nan 0.000 0.572 199 G N -0.196 108.660 108.800 0.095 0.000 2.750 199 G HA2 -0.100 3.861 3.960 0.001 0.000 0.228 199 G HA3 -0.100 3.861 3.960 0.001 0.000 0.228 199 G C -1.087 173.807 174.900 -0.010 0.000 1.367 199 G CA 0.201 45.305 45.100 0.007 0.000 0.871 199 G HN 0.510 nan 8.290 nan 0.000 0.560 200 P HA 0.287 nan 4.420 nan 0.000 0.268 200 P C 0.584 177.613 177.300 -0.451 0.000 1.329 200 P CA 0.025 62.846 63.100 -0.465 0.000 0.899 200 P CB -0.070 31.233 31.700 -0.661 0.000 1.378 201 C N 0.822 119.960 119.300 -0.269 0.000 2.657 201 C HA 0.124 4.585 4.460 0.001 0.000 0.420 201 C C 1.163 176.007 174.990 -0.244 0.000 1.323 201 C CA -0.148 58.725 59.018 -0.243 0.000 1.894 201 C CB -1.289 26.387 27.740 -0.106 0.000 2.681 201 C HN 0.261 nan 8.230 nan 0.000 0.613 202 Y N 0.805 121.061 120.300 -0.073 0.000 2.426 202 Y HA 0.174 4.724 4.550 0.000 0.000 0.344 202 Y C 0.948 176.823 175.900 -0.041 0.000 1.256 202 Y CA -0.176 57.890 58.100 -0.056 0.000 1.451 202 Y CB 0.507 38.936 38.460 -0.052 0.000 1.342 202 Y HN 0.593 nan 8.280 nan 0.000 0.600 203 E N 0.606 120.904 120.200 0.165 0.000 2.316 203 E HA 0.131 4.482 4.350 0.001 0.000 0.275 203 E C -0.079 176.551 176.600 0.050 0.000 1.029 203 E CA -0.457 55.985 56.400 0.070 0.000 0.871 203 E CB 0.443 30.169 29.700 0.043 0.000 1.022 203 E HN 0.494 nan 8.360 nan 0.000 0.418 204 T N 0.324 114.896 114.554 0.030 0.000 2.802 204 T HA 0.086 4.436 4.350 0.001 0.000 0.305 204 T C -1.713 172.991 174.700 0.007 0.000 1.053 204 T CA -1.409 60.702 62.100 0.017 0.000 1.058 204 T CB 0.654 69.528 68.868 0.010 0.000 0.988 204 T HN 0.148 nan 8.240 nan 0.000 0.539 205 P HA -0.042 nan 4.420 nan 0.000 0.216 205 P C 1.654 178.952 177.300 -0.004 0.000 1.150 205 P CA 1.529 64.626 63.100 -0.005 0.000 0.837 205 P CB -0.315 31.380 31.700 -0.007 0.000 0.786 206 A N -0.170 122.649 122.820 -0.001 0.000 1.898 206 A HA -0.221 4.099 4.320 0.001 0.000 0.216 206 A C 2.152 179.736 177.584 0.000 0.000 1.181 206 A CA 1.633 53.669 52.037 -0.001 0.000 0.620 206 A CB -1.180 17.820 19.000 -0.000 0.000 0.819 206 A HN 0.165 nan 8.150 nan 0.000 0.442 207 E N -0.815 119.386 120.200 0.002 0.000 2.077 207 E HA -0.174 4.176 4.350 0.001 0.000 0.193 207 E C 2.064 178.664 176.600 -0.001 0.000 0.989 207 E CA 1.339 57.740 56.400 0.003 0.000 0.800 207 E CB -0.348 29.356 29.700 0.007 0.000 0.746 207 E HN 0.687 nan 8.360 nan 0.000 0.452 208 C N 0.378 119.676 119.300 -0.003 0.000 2.429 208 C HA -0.109 4.351 4.460 0.001 0.000 0.277 208 C C 2.830 177.815 174.990 -0.009 0.000 1.262 208 C CA 1.108 60.120 59.018 -0.010 0.000 1.733 208 C CB -0.968 26.764 27.740 -0.014 0.000 2.010 208 C HN 0.513 nan 8.230 nan 0.000 0.483 209 T N 1.033 115.583 114.554 -0.007 0.000 2.684 209 T HA -0.269 4.081 4.350 0.001 0.000 0.267 209 T C 1.830 176.529 174.700 -0.002 0.000 1.036 209 T CA 1.878 63.975 62.100 -0.005 0.000 1.148 209 T CB -0.399 68.467 68.868 -0.004 0.000 0.863 209 T HN 0.613 nan 8.240 nan 0.000 0.436 210 M N 0.630 120.230 119.600 -0.000 0.000 2.108 210 M HA -0.074 4.406 4.480 0.001 0.000 0.261 210 M C 2.004 178.306 176.300 0.003 0.000 1.066 210 M CA 1.678 56.980 55.300 0.003 0.000 1.107 210 M CB -0.341 32.261 32.600 0.004 0.000 1.356 210 M HN 0.225 nan 8.290 nan 0.000 0.406 211 L N 0.091 121.314 121.223 -0.001 0.000 2.046 211 L HA -0.223 4.117 4.340 0.001 0.000 0.208 211 L C 2.523 179.391 176.870 -0.003 0.000 1.077 211 L CA 0.686 55.524 54.840 -0.003 0.000 0.747 211 L CB -0.925 41.124 42.059 -0.016 0.000 0.896 211 L HN 0.385 nan 8.230 nan 0.000 0.432 212 L N 0.469 121.689 121.223 -0.006 0.000 2.012 212 L HA -0.209 4.131 4.340 0.001 0.000 0.210 212 L C 2.175 179.047 176.870 0.004 0.000 1.073 212 L CA 1.866 56.703 54.840 -0.004 0.000 0.748 212 L CB -0.843 41.211 42.059 -0.007 0.000 0.891 212 L HN 0.268 nan 8.230 nan 0.000 0.431 213 N N -0.887 117.816 118.700 0.005 0.000 2.459 213 N HA -0.101 4.640 4.740 0.001 0.000 0.181 213 N C 1.650 177.168 175.510 0.013 0.000 1.046 213 N CA 1.053 54.108 53.050 0.008 0.000 0.904 213 N CB -0.261 38.230 38.487 0.007 0.000 0.964 213 N HN 0.458 nan 8.380 nan 0.000 0.444 214 M N -0.650 118.958 119.600 0.015 0.000 2.659 214 M HA 0.075 4.556 4.480 0.001 0.000 0.243 214 M C 0.809 177.125 176.300 0.027 0.000 1.111 214 M CA 0.401 55.714 55.300 0.022 0.000 1.070 214 M CB 0.184 32.799 32.600 0.025 0.000 1.525 214 M HN 0.232 nan 8.290 nan 0.000 0.517 215 G N 0.127 108.940 108.800 0.022 0.000 2.132 215 G HA2 -0.209 3.751 3.960 0.001 0.000 0.234 215 G HA3 -0.209 3.751 3.960 0.001 0.000 0.234 215 G C -0.108 174.808 174.900 0.027 0.000 0.989 215 G CA -0.368 44.748 45.100 0.026 0.000 0.676 215 G HN 0.475 nan 8.290 nan 0.000 0.522 216 C N 0.684 119.994 119.300 0.018 0.000 2.463 216 C HA 0.567 5.028 4.460 0.001 0.000 0.380 216 C C 1.367 176.356 174.990 -0.002 0.000 1.264 216 C CA -0.240 58.783 59.018 0.009 0.000 2.161 216 C CB 1.105 28.838 27.740 -0.011 0.000 2.515 216 C HN 0.479 nan 8.230 nan 0.000 0.565 217 D N 0.224 120.625 120.400 0.001 0.000 2.394 217 D HA 0.099 4.739 4.640 0.001 0.000 0.226 217 D C 0.406 176.695 176.300 -0.018 0.000 0.990 217 D CA 1.086 55.085 54.000 -0.002 0.000 0.902 217 D CB 0.629 41.442 40.800 0.021 0.000 1.038 217 D HN 0.545 nan 8.370 nan 0.000 0.499 218 V N -1.405 118.492 119.914 -0.028 0.000 3.078 218 V HA 0.732 4.853 4.120 0.001 0.000 0.311 218 V C -0.660 175.300 176.094 -0.223 0.000 1.138 218 V CA -1.000 61.265 62.300 -0.058 0.000 1.007 218 V CB 2.594 34.444 31.823 0.045 0.000 1.045 218 V HN -0.172 nan 8.190 nan 0.000 0.432 219 V N 1.222 120.995 119.914 -0.236 0.000 2.789 219 V HA 1.056 5.176 4.120 0.001 0.000 0.311 219 V C 0.144 176.077 176.094 -0.267 0.000 1.073 219 V CA 0.780 62.864 62.300 -0.361 0.000 0.921 219 V CB 1.586 33.313 31.823 -0.160 0.000 1.009 219 V HN 1.824 nan 8.190 nan 0.000 0.426 220 G N 4.358 112.957 108.800 -0.335 0.000 2.619 220 G HA2 0.470 4.431 3.960 0.001 0.000 0.305 220 G HA3 0.470 4.431 3.960 0.001 0.000 0.305 220 G C -0.777 174.246 174.900 0.206 0.000 1.330 220 G CA -0.472 44.687 45.100 0.097 0.000 0.789 220 G HN 0.711 nan 8.290 nan 0.000 0.487 221 M N 1.104 120.918 119.600 0.357 0.000 2.596 221 M HA 0.322 4.802 4.480 0.001 0.000 0.364 221 M C 0.535 177.095 176.300 0.433 0.000 1.158 221 M CA -0.266 55.264 55.300 0.383 0.000 0.940 221 M CB 0.856 33.726 32.600 0.450 0.000 1.388 221 M HN 0.556 nan 8.290 nan 0.000 0.522 222 S N -2.251 113.698 115.700 0.415 0.000 2.903 222 S HA 0.734 5.204 4.470 0.001 0.000 0.314 222 S C 0.538 175.172 174.600 0.057 0.000 1.177 222 S CA 0.278 58.605 58.200 0.211 0.000 0.859 222 S CB 2.088 65.386 63.200 0.163 0.000 1.265 222 S HN 0.240 nan 8.310 nan 0.000 0.584 223 T N 0.810 115.306 114.554 -0.098 0.000 13.126 223 T HA -0.227 4.123 4.350 0.001 0.000 0.416 223 T C 1.269 175.834 174.700 -0.224 0.000 1.468 223 T CA 1.410 63.384 62.100 -0.210 0.000 2.402 223 T CB -2.210 66.388 68.868 -0.449 0.000 2.777 223 T HN 0.696 nan 8.240 nan 0.000 0.620 224 I N 2.569 122.979 120.570 -0.267 0.000 2.163 224 I HA -0.133 4.037 4.170 0.001 0.000 0.243 224 I C -0.688 175.089 176.117 -0.567 0.000 1.085 224 I CA 2.102 63.098 61.300 -0.506 0.000 1.347 224 I CB -1.248 36.271 38.000 -0.801 0.000 1.044 224 I HN 0.367 nan 8.210 nan 0.000 0.408 225 P HA -0.166 nan 4.420 nan 0.000 0.215 225 P C 1.292 178.481 177.300 -0.184 0.000 1.157 225 P CA 1.491 64.444 63.100 -0.246 0.000 0.868 225 P CB -0.003 31.656 31.700 -0.069 0.000 0.788 226 E N -0.585 119.518 120.200 -0.162 0.000 2.085 226 E HA -0.132 4.218 4.350 0.001 0.000 0.194 226 E C 2.050 178.573 176.600 -0.129 0.000 0.994 226 E CA 1.056 57.375 56.400 -0.136 0.000 0.801 226 E CB -1.309 28.321 29.700 -0.116 0.000 0.743 226 E HN -0.005 nan 8.360 nan 0.000 0.453 227 V N 0.420 120.246 119.914 -0.146 0.000 2.343 227 V HA -0.256 3.864 4.120 0.001 0.000 0.247 227 V C 2.234 178.257 176.094 -0.118 0.000 1.051 227 V CA 1.435 63.651 62.300 -0.139 0.000 1.036 227 V CB -0.447 31.301 31.823 -0.125 0.000 0.654 227 V HN 0.152 nan 8.190 nan 0.000 0.451 228 V N -0.056 119.782 119.914 -0.126 0.000 2.255 228 V HA -0.272 3.849 4.120 0.001 0.000 0.247 228 V C 2.309 178.391 176.094 -0.020 0.000 1.051 228 V CA 2.029 64.298 62.300 -0.052 0.000 1.018 228 V CB -0.536 31.248 31.823 -0.066 0.000 0.641 228 V HN 0.394 nan 8.190 nan 0.000 0.445 229 I N 0.374 120.904 120.570 -0.067 0.000 2.226 229 I HA -0.215 3.955 4.170 0.001 0.000 0.245 229 I C 2.688 178.800 176.117 -0.007 0.000 1.100 229 I CA 1.928 63.192 61.300 -0.060 0.000 1.374 229 I CB -1.655 36.264 38.000 -0.135 0.000 1.057 229 I HN 0.326 nan 8.210 nan 0.000 0.413 230 A N 0.939 123.734 122.820 -0.042 0.000 1.877 230 A HA -0.190 4.130 4.320 0.001 0.000 0.216 230 A C 2.373 179.951 177.584 -0.010 0.000 1.186 230 A CA 1.271 53.289 52.037 -0.032 0.000 0.620 230 A CB -0.413 18.551 19.000 -0.060 0.000 0.822 230 A HN 0.215 nan 8.150 nan 0.000 0.443 231 R N -0.654 119.832 120.500 -0.024 0.000 2.081 231 R HA -0.131 4.209 4.340 0.001 0.000 0.235 231 R C 2.128 178.451 176.300 0.038 0.000 1.131 231 R CA 1.530 57.620 56.100 -0.017 0.000 0.960 231 R CB -1.394 28.879 30.300 -0.045 0.000 0.856 231 R HN 0.854 nan 8.270 nan 0.000 0.436 232 H N 0.502 119.560 119.070 -0.019 0.000 2.353 232 H HA -0.144 4.413 4.556 0.001 0.000 0.298 232 H C 1.178 176.526 175.328 0.033 0.000 1.103 232 H CA 2.065 58.117 56.048 0.006 0.000 1.293 232 H CB 0.191 29.951 29.762 -0.004 0.000 1.372 232 H HN 0.352 nan 8.280 nan 0.000 0.501 233 C N -0.483 118.852 119.300 0.059 0.000 2.688 233 C HA 0.588 5.048 4.460 0.001 0.000 0.297 233 C C 1.580 176.584 174.990 0.023 0.000 1.308 233 C CA 0.210 59.262 59.018 0.057 0.000 1.726 233 C CB -0.665 27.216 27.740 0.234 0.000 1.982 233 C HN 0.757 nan 8.230 nan 0.000 0.604 234 G N 1.389 110.184 108.800 -0.009 0.000 2.143 234 G HA2 -0.233 3.728 3.960 0.001 0.000 0.248 234 G HA3 -0.233 3.728 3.960 0.001 0.000 0.248 234 G C -0.201 174.693 174.900 -0.009 0.000 0.991 234 G CA 0.266 45.356 45.100 -0.016 0.000 0.689 234 G HN 0.722 nan 8.290 nan 0.000 0.522 235 I N 1.235 121.802 120.570 -0.006 0.000 2.396 235 I HA 0.176 4.346 4.170 0.001 0.000 0.289 235 I C 1.117 177.216 176.117 -0.030 0.000 1.056 235 I CA -0.353 60.940 61.300 -0.011 0.000 1.365 235 I CB 0.873 38.869 38.000 -0.007 0.000 1.407 235 I HN 0.194 nan 8.210 nan 0.000 0.509 236 Q N 4.429 124.213 119.800 -0.027 0.000 2.392 236 Q HA 0.307 4.647 4.340 0.001 0.000 0.262 236 Q C -0.882 175.098 176.000 -0.033 0.000 1.003 236 Q CA -0.124 55.659 55.803 -0.033 0.000 0.888 236 Q CB 1.588 30.313 28.738 -0.023 0.000 1.260 236 Q HN 0.420 nan 8.270 nan 0.000 0.435 237 V N 3.415 123.302 119.914 -0.045 0.000 2.487 237 V HA 0.425 4.545 4.120 0.001 0.000 0.298 237 V C -1.014 175.129 176.094 0.082 0.000 1.028 237 V CA -0.677 61.601 62.300 -0.036 0.000 0.860 237 V CB 1.200 32.919 31.823 -0.173 0.000 0.991 237 V HN 0.622 nan 8.190 nan 0.000 0.427 238 F N 4.150 124.057 119.950 -0.072 0.000 2.495 238 F HA 0.861 5.388 4.527 0.001 0.000 0.327 238 F C -0.002 175.775 175.800 -0.039 0.000 1.103 238 F CA -0.347 57.610 58.000 -0.072 0.000 0.949 238 F CB 1.537 40.398 39.000 -0.231 0.000 1.142 238 F HN 0.595 nan 8.300 nan 0.000 0.457 239 A N 5.107 127.422 122.820 -0.842 0.000 2.488 239 A HA 0.774 5.095 4.320 0.001 0.000 0.298 239 A C -2.079 175.059 177.584 -0.744 0.000 1.044 239 A CA -0.629 51.068 52.037 -0.567 0.000 0.693 239 A CB 1.568 20.494 19.000 -0.122 0.000 1.272 239 A HN 0.654 nan 8.150 nan 0.000 0.402 240 V N 1.093 120.740 119.914 -0.444 0.000 2.760 240 V HA 0.586 4.707 4.120 0.001 0.000 0.309 240 V C 0.076 176.179 176.094 0.014 0.000 1.077 240 V CA -0.651 61.528 62.300 -0.202 0.000 0.910 240 V CB 2.248 34.003 31.823 -0.113 0.000 1.008 240 V HN 0.885 nan 8.190 nan 0.000 0.424 241 S N 4.078 119.851 115.700 0.122 0.000 2.508 241 S HA 0.563 5.033 4.470 0.001 0.000 0.284 241 S C -0.423 174.365 174.600 0.313 0.000 1.192 241 S CA -0.435 57.887 58.200 0.203 0.000 1.070 241 S CB 1.182 64.526 63.200 0.240 0.000 1.004 241 S HN 0.629 nan 8.310 nan 0.000 0.493 242 L N 4.515 125.916 121.223 0.296 0.000 2.281 242 L HA 0.379 4.719 4.340 0.001 0.000 0.285 242 L C -0.746 176.224 176.870 0.167 0.000 1.074 242 L CA -0.558 54.469 54.840 0.311 0.000 0.817 242 L CB 0.834 43.060 42.059 0.279 0.000 1.168 242 L HN 0.384 nan 8.230 nan 0.000 0.434 243 V N 4.984 124.958 119.914 0.101 0.000 2.390 243 V HA 0.007 4.127 4.120 0.001 0.000 0.260 243 V C 1.414 177.512 176.094 0.008 0.000 1.043 243 V CA 0.450 62.773 62.300 0.037 0.000 1.047 243 V CB 0.580 32.395 31.823 -0.013 0.000 1.066 243 V HN 0.958 nan 8.190 nan 0.000 0.481 244 T N 0.912 115.475 114.554 0.015 0.000 3.040 244 T HA 0.166 4.517 4.350 0.001 0.000 0.250 244 T C 0.412 175.084 174.700 -0.046 0.000 1.058 244 T CA 0.108 62.204 62.100 -0.006 0.000 0.988 244 T CB -0.288 68.590 68.868 0.017 0.000 0.993 244 T HN 0.753 nan 8.240 nan 0.000 0.519 245 N N -0.114 118.552 118.700 -0.058 0.000 2.405 245 N HA 0.456 5.196 4.740 0.001 0.000 0.274 245 N C -1.564 173.900 175.510 -0.076 0.000 1.170 245 N CA -1.117 51.880 53.050 -0.090 0.000 0.848 245 N CB 1.064 39.458 38.487 -0.155 0.000 1.629 245 N HN -0.131 nan 8.380 nan 0.000 0.481 246 I N 1.772 122.296 120.570 -0.076 0.000 2.297 246 I HA 0.227 4.398 4.170 0.001 0.000 0.291 246 I C 0.198 176.274 176.117 -0.068 0.000 1.033 246 I CA -0.375 60.886 61.300 -0.066 0.000 1.253 246 I CB 0.492 38.457 38.000 -0.058 0.000 1.396 246 I HN 0.637 nan 8.210 nan 0.000 0.476 247 S N 5.381 121.044 115.700 -0.062 0.000 2.546 247 S HA 0.146 4.616 4.470 0.001 0.000 0.290 247 S C 0.352 174.924 174.600 -0.046 0.000 1.290 247 S CA -0.510 57.656 58.200 -0.056 0.000 1.069 247 S CB 0.649 63.823 63.200 -0.043 0.000 0.846 247 S HN 0.352 nan 8.310 nan 0.000 0.495 248 V N 4.868 124.756 119.914 -0.045 0.000 2.498 248 V HA 0.133 4.253 4.120 0.001 0.000 0.279 248 V C 0.747 176.827 176.094 -0.025 0.000 1.048 248 V CA -0.328 61.952 62.300 -0.034 0.000 0.967 248 V CB 1.088 32.891 31.823 -0.034 0.000 0.988 248 V HN 0.720 nan 8.190 nan 0.000 0.473 249 L N 2.204 123.415 121.223 -0.021 0.000 2.408 249 L HA 0.364 4.705 4.340 0.001 0.000 0.215 249 L C 0.719 177.582 176.870 -0.012 0.000 1.081 249 L CA 1.133 55.964 54.840 -0.015 0.000 0.840 249 L CB -0.245 41.805 42.059 -0.014 0.000 1.002 249 L HN 0.668 nan 8.230 nan 0.000 0.468 250 D N -1.517 118.875 120.400 -0.012 0.000 2.646 250 D HA 0.136 4.777 4.640 0.001 0.000 0.245 250 D C 0.631 176.925 176.300 -0.010 0.000 1.099 250 D CA -0.087 53.907 54.000 -0.010 0.000 0.849 250 D CB 3.087 43.882 40.800 -0.009 0.000 1.448 250 D HN -0.216 nan 8.370 nan 0.000 0.489 251 V N 3.754 123.663 119.914 -0.008 0.000 2.667 251 V HA -0.098 4.022 4.120 0.001 0.000 0.252 251 V C 1.590 177.679 176.094 -0.008 0.000 1.065 251 V CA 1.470 63.766 62.300 -0.008 0.000 1.083 251 V CB -0.094 31.726 31.823 -0.005 0.000 0.692 251 V HN 0.483 nan 8.190 nan 0.000 0.468 252 E N 0.464 120.659 120.200 -0.007 0.000 2.358 252 E HA 0.030 4.380 4.350 0.001 0.000 0.195 252 E C 1.330 177.924 176.600 -0.008 0.000 1.010 252 E CA 0.255 56.651 56.400 -0.007 0.000 0.856 252 E CB -0.093 29.603 29.700 -0.006 0.000 0.795 252 E HN 0.570 nan 8.360 nan 0.000 0.504 268 Q N 0.837 120.638 119.800 0.002 0.000 2.029 268 Q HA -0.152 4.189 4.340 0.001 0.000 0.209 268 Q C 1.951 177.959 176.000 0.012 0.000 0.999 268 Q CA 2.040 57.842 55.803 -0.003 0.000 0.857 268 Q CB -0.263 28.465 28.738 -0.016 0.000 0.926 268 Q HN 0.482 nan 8.270 nan 0.000 0.415 269 R N 0.399 120.915 120.500 0.027 0.000 2.092 269 R HA 0.065 4.405 4.340 0.001 0.000 0.231 269 R C 2.296 178.690 176.300 0.156 0.000 1.119 269 R CA 1.220 57.383 56.100 0.104 0.000 0.970 269 R CB -1.046 29.294 30.300 0.067 0.000 0.864 269 R HN 0.399 nan 8.270 nan 0.000 0.440 270 A N 2.199 125.066 122.820 0.078 0.000 1.883 270 A HA -0.234 4.086 4.320 0.001 0.000 0.217 270 A C 2.060 179.648 177.584 0.007 0.000 1.186 270 A CA 1.947 54.006 52.037 0.037 0.000 0.624 270 A CB -0.416 18.591 19.000 0.012 0.000 0.822 270 A HN 0.568 nan 8.150 nan 0.000 0.444 271 E N -0.624 119.582 120.200 0.010 0.000 2.152 271 E HA -0.119 4.232 4.350 0.001 0.000 0.192 271 E C 1.869 178.467 176.600 -0.003 0.000 0.983 271 E CA 1.070 57.470 56.400 -0.001 0.000 0.818 271 E CB -0.442 29.259 29.700 0.001 0.000 0.758 271 E HN 0.407 nan 8.360 nan 0.000 0.467 272 L N 1.151 122.375 121.223 0.002 0.000 2.046 272 L HA -0.090 4.251 4.340 0.001 0.000 0.208 272 L C 2.497 179.331 176.870 -0.060 0.000 1.077 272 L CA 1.868 56.665 54.840 -0.071 0.000 0.747 272 L CB -0.475 41.547 42.059 -0.063 0.000 0.896 272 L HN 0.245 nan 8.230 nan 0.000 0.432 273 M N -0.901 118.712 119.600 0.022 0.000 2.132 273 M HA -0.262 4.219 4.480 0.001 0.000 0.263 273 M C 2.211 178.477 176.300 -0.056 0.000 1.065 273 M CA 2.113 57.375 55.300 -0.062 0.000 1.122 273 M CB -0.118 32.398 32.600 -0.140 0.000 1.365 273 M HN 0.594 nan 8.290 nan 0.000 0.411 274 Q N -0.607 119.140 119.800 -0.089 0.000 2.124 274 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 274 Q C 1.927 177.981 176.000 0.090 0.000 0.977 274 Q CA 2.460 58.225 55.803 -0.063 0.000 0.850 274 Q CB -0.914 27.793 28.738 -0.053 0.000 0.901 274 Q HN 0.464 nan 8.270 nan 0.000 0.429 275 S N -0.556 115.203 115.700 0.099 0.000 2.359 275 S HA -0.182 4.289 4.470 0.001 0.000 0.224 275 S C 1.465 176.246 174.600 0.303 0.000 1.035 275 S CA 1.194 59.486 58.200 0.153 0.000 1.018 275 S CB -0.742 62.516 63.200 0.096 0.000 0.876 275 S HN 0.716 nan 8.310 nan 0.000 0.448 276 W N 1.366 122.738 121.300 0.121 0.000 2.335 276 W HA -0.085 4.575 4.660 0.000 0.000 0.311 276 W C 1.686 178.365 176.519 0.267 0.000 1.213 276 W CA 1.101 58.612 57.345 0.278 0.000 1.274 276 W CB -1.280 28.334 29.460 0.258 0.000 1.148 276 W HN 0.371 nan 8.180 nan 0.000 0.498 277 F N 1.116 121.102 119.950 0.060 0.000 2.102 277 F HA -0.191 4.336 4.527 0.001 0.000 0.298 277 F C 2.433 178.211 175.800 -0.036 0.000 1.105 277 F CA 2.211 60.154 58.000 -0.095 0.000 1.239 277 F CB -1.170 37.790 39.000 -0.067 0.000 0.991 277 F HN -0.017 nan 8.300 nan 0.000 0.474 278 E N -0.075 120.258 120.200 0.222 0.000 2.085 278 E HA -0.238 4.113 4.350 0.001 0.000 0.194 278 E C 2.119 178.774 176.600 0.091 0.000 0.994 278 E CA 1.447 57.922 56.400 0.126 0.000 0.801 278 E CB -0.236 29.534 29.700 0.116 0.000 0.743 278 E HN 0.400 nan 8.360 nan 0.000 0.453 279 K N 0.423 120.909 120.400 0.143 0.000 2.097 279 K HA -0.076 4.245 4.320 0.001 0.000 0.205 279 K C 2.143 178.776 176.600 0.056 0.000 1.050 279 K CA 0.814 57.178 56.287 0.128 0.000 0.938 279 K CB -0.033 32.599 32.500 0.220 0.000 0.718 279 K HN 0.110 nan 8.250 nan 0.000 0.442 280 I N 1.037 121.603 120.570 -0.005 0.000 2.142 280 I HA -0.290 3.880 4.170 0.001 0.000 0.240 280 I C 2.196 178.215 176.117 -0.164 0.000 1.078 280 I CA 1.317 62.511 61.300 -0.175 0.000 1.343 280 I CB -0.274 37.430 38.000 -0.494 0.000 1.046 280 I HN 0.106 nan 8.210 nan 0.000 0.405 281 I N 0.614 121.101 120.570 -0.138 0.000 2.208 281 I HA -0.308 3.862 4.170 0.001 0.000 0.245 281 I C 2.578 178.663 176.117 -0.054 0.000 1.097 281 I CA 1.421 62.662 61.300 -0.099 0.000 1.363 281 I CB -0.411 37.558 38.000 -0.052 0.000 1.051 281 I HN 0.271 nan 8.210 nan 0.000 0.413 282 E N 1.553 121.738 120.200 -0.024 0.000 2.130 282 E HA -0.235 4.115 4.350 0.001 0.000 0.196 282 E C 1.779 178.367 176.600 -0.020 0.000 0.998 282 E CA 1.558 57.954 56.400 -0.007 0.000 0.806 282 E CB 0.100 29.810 29.700 0.017 0.000 0.738 282 E HN 0.195 nan 8.360 nan 0.000 0.459 283 K N -0.218 120.160 120.400 -0.037 0.000 2.374 283 K HA 0.171 4.491 4.320 0.001 0.000 0.196 283 K C 0.137 176.701 176.600 -0.060 0.000 1.023 283 K CA -0.112 56.151 56.287 -0.041 0.000 1.103 283 K CB 0.162 32.638 32.500 -0.040 0.000 0.848 283 K HN 0.228 nan 8.250 nan 0.000 0.528 284 L N 3.073 124.251 121.223 -0.076 0.000 2.485 284 L HA 0.054 4.395 4.340 0.001 0.000 0.275 284 L C -1.925 174.913 176.870 -0.054 0.000 1.207 284 L CA -1.533 53.256 54.840 -0.084 0.000 0.855 284 L CB -0.099 41.902 42.059 -0.097 0.000 1.114 284 L HN -0.122 nan 8.230 nan 0.000 0.485 285 P HA 0.156 nan 4.420 nan 0.000 0.269 285 P C -1.099 176.185 177.300 -0.027 0.000 1.215 285 P CA -0.240 62.840 63.100 -0.033 0.000 0.780 285 P CB 0.599 32.280 31.700 -0.031 0.000 0.898 286 K N 1.845 122.234 120.400 -0.019 0.000 2.501 286 K HA 0.281 4.602 4.320 0.001 0.000 0.252 286 K C -1.064 175.531 176.600 -0.009 0.000 0.934 286 K CA -0.673 55.606 56.287 -0.013 0.000 0.797 286 K CB 1.594 34.087 32.500 -0.011 0.000 1.270 286 K HN 0.348 nan 8.250 nan 0.000 0.431 287 D N 0.000 120.396 120.400 -0.007 0.000 6.856 287 D HA 0.000 4.640 4.640 0.001 0.000 0.175 287 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683