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 1o7f_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEWIACLDKR PLERSSEDVD IIFTRLKGVK AFEKFHPNLL RQICLCGYYE DATA SEQUENCE NLEKGITLFR QGDIGTNWYA VLAGSLDVKV SETSSHQDAV TICTLGIGTA DATA SEQUENCE FGESILDNTP RHATIVTRES SELLRIEQED FKALWEKYRQ YMAGLLAPPY DATA SEQUENCE GVMETXXXXX XXXXXXXVPS EKILRAGKIL RIAILSRAPH MIRDRKYHLK DATA SEQUENCE TYRQCCVGTE LVDWMIQQTS CVHSRTQAVG MWQVLLEDGV LNHVDQERHF DATA SEQUENCE QDKYLFYRFL DDEREDAPLP TEEEKKECDE ELQDTMLLLS QMGPDAHMRM DATA SEQUENCE ILRKPPGQRT VDDLEIIYDE LLHIKALSHL STTVKRELAG VLIFESHAKG DATA SEQUENCE GTVLFNQGEE GTSWYIILKG SVNVVIYGKG VVCTLHEGDD FGKLALVNDA DATA SEQUENCE PRAASIVLRE DNCHFLRVDK EDFNRILRDV EAN 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.344 177.584 -0.401 0.000 1.274 13 A CA 0.000 51.841 52.037 -0.326 0.000 0.836 13 A CB 0.000 18.907 19.000 -0.155 0.000 0.831 14 E N 0.611 120.719 120.200 -0.153 0.000 2.046 14 E HA -0.102 4.222 4.350 -0.043 0.000 0.190 14 E C 1.851 178.391 176.600 -0.101 0.000 0.982 14 E CA 1.664 58.017 56.400 -0.079 0.000 0.800 14 E CB -0.406 29.324 29.700 0.050 0.000 0.756 14 E HN 0.886 nan 8.360 nan 0.000 0.449 15 W N 1.166 122.432 121.300 -0.057 0.000 2.350 15 W HA -0.108 4.527 4.660 -0.042 0.000 0.289 15 W C 1.555 178.006 176.519 -0.113 0.000 1.215 15 W CA 0.663 57.973 57.345 -0.058 0.000 1.236 15 W CB -1.171 28.264 29.460 -0.042 0.000 1.130 15 W HN 0.009 nan 8.180 nan 0.000 0.541 16 I N 1.855 121.772 120.570 -1.089 0.000 2.226 16 I HA -0.275 3.870 4.170 -0.043 0.000 0.245 16 I C 2.964 178.786 176.117 -0.491 0.000 1.100 16 I CA 2.002 62.611 61.300 -1.152 0.000 1.374 16 I CB -0.976 36.120 38.000 -1.508 0.000 1.057 16 I HN -0.023 nan 8.210 nan 0.000 0.413 17 A N -0.149 122.463 122.820 -0.346 0.000 1.969 17 A HA -0.204 4.091 4.320 -0.043 0.000 0.218 17 A C 2.433 179.971 177.584 -0.076 0.000 1.169 17 A CA 1.625 53.564 52.037 -0.164 0.000 0.635 17 A CB -1.056 17.869 19.000 -0.125 0.000 0.810 17 A HN 0.541 nan 8.150 nan 0.000 0.445 18 C N -0.908 118.361 119.300 -0.051 0.000 2.446 18 C HA 0.008 4.442 4.460 -0.043 0.000 0.277 18 C C 2.580 177.585 174.990 0.026 0.000 1.275 18 C CA 0.869 59.896 59.018 0.014 0.000 1.727 18 C CB -1.378 26.400 27.740 0.064 0.000 2.010 18 C HN 0.625 nan 8.230 nan 0.000 0.486 19 L N 0.399 121.643 121.223 0.034 0.000 2.156 19 L HA -0.102 4.213 4.340 -0.043 0.000 0.208 19 L C 1.895 178.824 176.870 0.099 0.000 1.095 19 L CA 1.258 56.141 54.840 0.072 0.000 0.770 19 L CB -0.658 41.493 42.059 0.154 0.000 0.914 19 L HN 0.369 nan 8.230 nan 0.000 0.439 20 D N 0.303 120.742 120.400 0.064 0.000 2.378 20 D HA -0.065 4.549 4.640 -0.043 0.000 0.227 20 D C 0.886 177.245 176.300 0.099 0.000 1.012 20 D CA 0.610 54.674 54.000 0.106 0.000 0.905 20 D CB 0.219 41.045 40.800 0.043 0.000 0.895 20 D HN 0.267 nan 8.370 nan 0.000 0.532 21 K N 0.371 120.814 120.400 0.072 0.000 2.090 21 K HA 0.477 4.771 4.320 -0.043 0.000 0.249 21 K C 0.279 176.930 176.600 0.086 0.000 0.995 21 K CA -0.505 55.819 56.287 0.062 0.000 0.914 21 K CB 0.993 33.513 32.500 0.033 0.000 1.057 21 K HN -0.169 nan 8.250 nan 0.000 0.462 22 R N 1.893 122.442 120.500 0.082 0.000 2.594 22 R HA 0.145 4.459 4.340 -0.043 0.000 0.272 22 R C -2.252 174.073 176.300 0.042 0.000 1.074 22 R CA -0.980 55.179 56.100 0.098 0.000 1.105 22 R CB -0.947 29.403 30.300 0.082 0.000 1.008 22 R HN 0.554 nan 8.270 nan 0.000 0.472 23 P HA -0.109 nan 4.420 nan 0.000 0.215 23 P C 1.880 179.180 177.300 -0.000 0.000 1.153 23 P CA 2.115 65.198 63.100 -0.029 0.000 0.853 23 P CB 0.056 31.728 31.700 -0.048 0.000 0.788 24 L N -0.247 120.987 121.223 0.020 0.000 2.275 24 L HA -0.044 4.271 4.340 -0.043 0.000 0.215 24 L C 1.787 178.666 176.870 0.016 0.000 1.119 24 L CA 1.945 56.796 54.840 0.018 0.000 0.790 24 L CB -2.002 40.072 42.059 0.025 0.000 0.919 24 L HN 0.094 nan 8.230 nan 0.000 0.443 25 E N -0.604 119.608 120.200 0.020 0.000 2.451 25 E HA 0.198 4.523 4.350 -0.043 0.000 0.194 25 E C -0.010 176.599 176.600 0.015 0.000 1.027 25 E CA -0.399 56.012 56.400 0.018 0.000 0.914 25 E CB 0.185 29.899 29.700 0.023 0.000 1.054 25 E HN 0.666 nan 8.360 nan 0.000 0.461 26 R N 1.737 122.244 120.500 0.011 0.000 2.207 26 R HA 0.189 4.503 4.340 -0.043 0.000 0.334 26 R C 0.022 176.328 176.300 0.010 0.000 1.013 26 R CA -0.284 55.822 56.100 0.010 0.000 0.858 26 R CB 1.148 31.451 30.300 0.005 0.000 1.094 26 R HN 0.056 nan 8.270 nan 0.000 0.457 27 S N 1.301 117.008 115.700 0.012 0.000 2.580 27 S HA 0.048 4.493 4.470 -0.043 0.000 0.274 27 S C 1.018 175.624 174.600 0.010 0.000 1.329 27 S CA -0.772 57.434 58.200 0.009 0.000 1.036 27 S CB 1.747 64.952 63.200 0.009 0.000 0.919 27 S HN 0.535 nan 8.310 nan 0.000 0.515 28 S N 1.707 117.410 115.700 0.004 0.000 2.462 28 S HA -0.133 4.311 4.470 -0.043 0.000 0.243 28 S C 1.461 176.064 174.600 0.004 0.000 1.003 28 S CA 1.588 59.789 58.200 0.001 0.000 0.970 28 S CB -0.513 62.680 63.200 -0.011 0.000 0.762 28 S HN 0.818 nan 8.310 nan 0.000 0.510 29 E N 1.820 122.024 120.200 0.008 0.000 2.028 29 E HA -0.103 4.221 4.350 -0.043 0.000 0.191 29 E C 1.809 178.426 176.600 0.029 0.000 0.988 29 E CA 1.262 57.670 56.400 0.013 0.000 0.799 29 E CB -0.328 29.379 29.700 0.012 0.000 0.755 29 E HN 0.447 nan 8.360 nan 0.000 0.447 30 D N 0.243 120.663 120.400 0.033 0.000 2.092 30 D HA -0.136 4.479 4.640 -0.043 0.000 0.193 30 D C 2.096 178.439 176.300 0.072 0.000 0.994 30 D CA 1.300 55.330 54.000 0.050 0.000 0.828 30 D CB -0.355 40.469 40.800 0.040 0.000 0.963 30 D HN 0.013 nan 8.370 nan 0.000 0.450 31 V N 1.824 121.775 119.914 0.061 0.000 2.363 31 V HA -0.284 3.811 4.120 -0.043 0.000 0.254 31 V C 1.812 177.981 176.094 0.126 0.000 1.074 31 V CA 2.019 64.370 62.300 0.085 0.000 1.069 31 V CB -0.606 31.251 31.823 0.056 0.000 0.659 31 V HN 0.044 nan 8.190 nan 0.000 0.455 32 D N -0.214 120.231 120.400 0.075 0.000 2.144 32 D HA -0.078 4.536 4.640 -0.043 0.000 0.200 32 D C 1.978 178.356 176.300 0.129 0.000 0.978 32 D CA 1.194 55.233 54.000 0.065 0.000 0.833 32 D CB -0.188 40.615 40.800 0.005 0.000 0.961 32 D HN 0.450 nan 8.370 nan 0.000 0.470 33 I N 0.146 120.787 120.570 0.119 0.000 2.353 33 I HA -0.144 4.000 4.170 -0.043 0.000 0.248 33 I C 1.997 178.218 176.117 0.172 0.000 1.119 33 I CA 0.672 62.054 61.300 0.138 0.000 1.417 33 I CB -0.140 37.941 38.000 0.135 0.000 1.078 33 I HN -0.001 nan 8.210 nan 0.000 0.421 34 I N 0.092 120.773 120.570 0.185 0.000 2.286 34 I HA -0.265 3.880 4.170 -0.043 0.000 0.245 34 I C 2.500 178.683 176.117 0.111 0.000 1.104 34 I CA 1.347 62.754 61.300 0.178 0.000 1.397 34 I CB -0.346 37.755 38.000 0.169 0.000 1.072 34 I HN 0.103 nan 8.210 nan 0.000 0.417 35 F N 1.870 121.831 119.950 0.018 0.000 2.091 35 F HA -0.315 4.186 4.527 -0.043 0.000 0.299 35 F C 2.613 178.405 175.800 -0.014 0.000 1.103 35 F CA 2.276 60.276 58.000 0.000 0.000 1.228 35 F CB -0.399 38.600 39.000 -0.002 0.000 0.984 35 F HN -0.042 nan 8.300 nan 0.000 0.477 36 T N 0.603 115.323 114.554 0.277 0.000 2.720 36 T HA -0.233 4.091 4.350 -0.043 0.000 0.268 36 T C 2.141 176.818 174.700 -0.039 0.000 1.037 36 T CA 1.366 63.554 62.100 0.147 0.000 1.144 36 T CB -0.325 68.606 68.868 0.105 0.000 0.864 36 T HN 0.095 nan 8.240 nan 0.000 0.444 37 R N 0.913 121.328 120.500 -0.142 0.000 2.092 37 R HA 0.088 4.402 4.340 -0.043 0.000 0.231 37 R C 2.200 178.312 176.300 -0.312 0.000 1.119 37 R CA 1.114 56.992 56.100 -0.369 0.000 0.970 37 R CB -0.702 29.126 30.300 -0.788 0.000 0.864 37 R HN 0.438 nan 8.270 nan 0.000 0.440 38 L N 0.919 122.015 121.223 -0.212 0.000 2.375 38 L HA -0.013 4.301 4.340 -0.043 0.000 0.215 38 L C 2.261 179.087 176.870 -0.074 0.000 1.108 38 L CA 0.707 55.494 54.840 -0.089 0.000 0.830 38 L CB -0.371 41.681 42.059 -0.011 0.000 0.959 38 L HN 0.126 nan 8.230 nan 0.000 0.457 39 K N 0.837 121.100 120.400 -0.229 0.000 2.218 39 K HA -0.135 4.160 4.320 -0.043 0.000 0.205 39 K C 1.727 178.282 176.600 -0.075 0.000 1.046 39 K CA 1.626 57.795 56.287 -0.195 0.000 0.933 39 K CB -0.592 31.845 32.500 -0.104 0.000 0.728 39 K HN 0.239 nan 8.250 nan 0.000 0.454 40 G N 1.268 110.016 108.800 -0.087 0.000 2.985 40 G HA2 0.087 4.022 3.960 -0.043 0.000 0.209 40 G HA3 0.087 4.022 3.960 -0.043 0.000 0.209 40 G C 0.133 174.954 174.900 -0.131 0.000 1.165 40 G CA -0.388 44.658 45.100 -0.090 0.000 0.776 40 G HN 0.104 nan 8.290 nan 0.000 0.541 41 V N 1.181 120.990 119.914 -0.174 0.000 2.485 41 V HA 0.042 4.136 4.120 -0.043 0.000 0.287 41 V C 1.770 177.657 176.094 -0.345 0.000 1.022 41 V CA -0.071 62.014 62.300 -0.359 0.000 1.067 41 V CB 1.297 32.641 31.823 -0.797 0.000 0.967 41 V HN 0.298 nan 8.190 nan 0.000 0.479 42 K N 5.705 125.929 120.400 -0.293 0.000 2.077 42 K HA -0.234 4.061 4.320 -0.043 0.000 0.213 42 K C 1.899 178.326 176.600 -0.288 0.000 1.051 42 K CA 2.251 58.399 56.287 -0.232 0.000 0.929 42 K CB -0.415 31.969 32.500 -0.194 0.000 0.715 42 K HN 0.833 nan 8.250 nan 0.000 0.451 43 A N -1.161 121.398 122.820 -0.436 0.000 2.209 43 A HA 0.058 4.352 4.320 -0.043 0.000 0.212 43 A C 1.733 179.072 177.584 -0.408 0.000 1.158 43 A CA 0.768 52.572 52.037 -0.389 0.000 0.742 43 A CB -0.540 18.248 19.000 -0.353 0.000 0.790 43 A HN 0.408 nan 8.150 nan 0.000 0.472 44 F N -0.198 119.419 119.950 -0.555 0.000 2.622 44 F HA 0.014 4.515 4.527 -0.043 0.000 0.288 44 F C 2.204 177.723 175.800 -0.468 0.000 1.120 44 F CA 0.327 57.837 58.000 -0.816 0.000 1.423 44 F CB 0.051 38.785 39.000 -0.443 0.000 1.127 44 F HN 0.410 nan 8.300 nan 0.000 0.588 45 E N 1.818 121.965 120.200 -0.088 0.000 2.394 45 E HA -0.289 4.036 4.350 -0.043 0.000 0.202 45 E C 1.267 177.890 176.600 0.039 0.000 1.029 45 E CA 1.220 57.608 56.400 -0.020 0.000 0.855 45 E CB -0.389 29.294 29.700 -0.028 0.000 0.770 45 E HN 0.341 nan 8.360 nan 0.000 0.527 46 K N 0.262 120.688 120.400 0.042 0.000 2.618 46 K HA 0.212 4.507 4.320 -0.043 0.000 0.207 46 K C -1.030 175.858 176.600 0.480 0.000 1.058 46 K CA -0.359 56.049 56.287 0.202 0.000 1.086 46 K CB 0.210 32.821 32.500 0.186 0.000 0.827 46 K HN 0.024 nan 8.250 nan 0.000 0.481 47 F N 1.429 121.471 119.950 0.153 0.000 2.421 47 F HA 0.193 4.695 4.527 -0.043 0.000 0.337 47 F C 0.719 176.565 175.800 0.077 0.000 1.105 47 F CA -1.511 56.555 58.000 0.109 0.000 1.049 47 F CB 0.894 39.879 39.000 -0.025 0.000 1.139 47 F HN 0.197 nan 8.300 nan 0.000 0.479 48 H N 5.958 125.035 119.070 0.013 0.000 3.004 48 H HA 0.044 4.575 4.556 -0.042 0.000 0.316 48 H C -1.903 173.362 175.328 -0.105 0.000 1.014 48 H CA -1.591 54.346 56.048 -0.185 0.000 1.454 48 H CB 1.457 30.719 29.762 -0.834 0.000 1.472 48 H HN 0.339 nan 8.280 nan 0.000 0.571 49 P HA -0.248 nan 4.420 nan 0.000 0.219 49 P C 1.181 178.640 177.300 0.265 0.000 1.158 49 P CA 1.717 64.976 63.100 0.265 0.000 0.895 49 P CB 0.401 32.169 31.700 0.114 0.000 0.792 50 N N -1.074 117.828 118.700 0.336 0.000 2.166 50 N HA -0.133 4.581 4.740 -0.043 0.000 0.186 50 N C 1.636 176.987 175.510 -0.266 0.000 1.019 50 N CA 0.828 53.905 53.050 0.045 0.000 0.856 50 N CB -1.124 37.364 38.487 0.003 0.000 0.993 50 N HN 0.128 nan 8.380 nan 0.000 0.426 51 L N 1.011 121.864 121.223 -0.616 0.000 1.976 51 L HA -0.038 4.276 4.340 -0.043 0.000 0.209 51 L C 1.962 178.503 176.870 -0.549 0.000 1.071 51 L CA 1.382 55.535 54.840 -1.146 0.000 0.746 51 L CB -1.078 40.242 42.059 -1.232 0.000 0.890 51 L HN 0.080 nan 8.230 nan 0.000 0.432 52 L N -0.371 120.694 121.223 -0.263 0.000 2.261 52 L HA -0.147 4.167 4.340 -0.043 0.000 0.216 52 L C 2.528 179.352 176.870 -0.076 0.000 1.114 52 L CA 1.483 56.209 54.840 -0.191 0.000 0.777 52 L CB -0.863 41.072 42.059 -0.206 0.000 0.910 52 L HN 0.290 nan 8.230 nan 0.000 0.440 53 R N -0.896 119.631 120.500 0.045 0.000 2.055 53 R HA -0.038 4.277 4.340 -0.043 0.000 0.226 53 R C 2.122 178.415 176.300 -0.012 0.000 1.135 53 R CA 0.982 57.150 56.100 0.113 0.000 0.959 53 R CB -0.526 29.824 30.300 0.083 0.000 0.854 53 R HN 0.463 nan 8.270 nan 0.000 0.431 54 Q N 0.762 120.495 119.800 -0.111 0.000 2.077 54 Q HA -0.132 4.182 4.340 -0.043 0.000 0.206 54 Q C 2.303 178.245 176.000 -0.096 0.000 0.989 54 Q CA 1.411 57.148 55.803 -0.110 0.000 0.853 54 Q CB -0.456 28.176 28.738 -0.177 0.000 0.907 54 Q HN 0.391 nan 8.270 nan 0.000 0.418 55 I N 0.040 120.526 120.570 -0.140 0.000 2.194 55 I HA -0.337 3.808 4.170 -0.043 0.000 0.246 55 I C 2.382 178.468 176.117 -0.051 0.000 1.093 55 I CA 0.995 62.238 61.300 -0.094 0.000 1.355 55 I CB -0.408 37.495 38.000 -0.162 0.000 1.046 55 I HN 0.177 nan 8.210 nan 0.000 0.413 56 C N 0.124 119.401 119.300 -0.038 0.000 2.432 56 C HA -0.090 4.344 4.460 -0.043 0.000 0.282 56 C C 2.600 177.588 174.990 -0.002 0.000 1.388 56 C CA 0.302 59.327 59.018 0.013 0.000 1.777 56 C CB -0.939 26.849 27.740 0.082 0.000 1.882 56 C HN 0.483 nan 8.230 nan 0.000 0.520 57 L N 0.799 122.008 121.223 -0.023 0.000 2.307 57 L HA 0.050 4.365 4.340 -0.043 0.000 0.211 57 L C 2.248 179.066 176.870 -0.087 0.000 1.099 57 L CA 1.674 56.492 54.840 -0.037 0.000 0.816 57 L CB -0.256 41.789 42.059 -0.023 0.000 0.952 57 L HN 0.603 nan 8.230 nan 0.000 0.455 58 C N -2.845 116.392 119.300 -0.104 0.000 3.392 58 C HA 0.619 5.053 4.460 -0.043 0.000 0.301 58 C C 1.359 176.170 174.990 -0.299 0.000 1.354 58 C CA -0.374 58.547 59.018 -0.162 0.000 1.732 58 C CB -1.389 26.317 27.740 -0.057 0.000 2.269 58 C HN 0.329 nan 8.230 nan 0.000 0.673 59 G N -0.289 108.385 108.800 -0.209 0.000 2.599 59 G HA2 0.539 4.473 3.960 -0.043 0.000 0.264 59 G HA3 0.539 4.473 3.960 -0.043 0.000 0.264 59 G C -1.299 173.387 174.900 -0.356 0.000 1.200 59 G CA 0.043 45.049 45.100 -0.157 0.000 0.896 59 G HN 0.462 nan 8.290 nan 0.000 0.536 60 Y N -1.890 118.483 120.300 0.122 0.000 2.662 60 Y HA 0.523 5.048 4.550 -0.043 0.000 0.335 60 Y C -0.788 175.245 175.900 0.222 0.000 1.066 60 Y CA -0.822 57.364 58.100 0.144 0.000 1.116 60 Y CB 2.235 40.749 38.460 0.090 0.000 1.308 60 Y HN 0.589 nan 8.280 nan 0.000 0.502 61 Y N 1.066 121.527 120.300 0.270 0.000 2.376 61 Y HA 0.597 5.121 4.550 -0.043 0.000 0.340 61 Y C -1.200 174.787 175.900 0.145 0.000 0.965 61 Y CA -0.789 57.426 58.100 0.192 0.000 1.078 61 Y CB 1.249 39.786 38.460 0.127 0.000 1.193 61 Y HN 0.499 nan 8.280 nan 0.000 0.452 62 E N 4.018 123.905 120.200 -0.523 0.000 2.293 62 E HA 0.227 4.552 4.350 -0.043 0.000 0.270 62 E C -1.714 174.447 176.600 -0.732 0.000 0.879 62 E CA -0.883 55.240 56.400 -0.462 0.000 0.756 62 E CB 2.056 31.682 29.700 -0.122 0.000 1.208 62 E HN 0.685 nan 8.360 nan 0.000 0.428 63 N N 2.571 120.972 118.700 -0.499 0.000 2.399 63 N HA 0.431 5.145 4.740 -0.043 0.000 0.280 63 N C -1.577 173.851 175.510 -0.138 0.000 1.008 63 N CA -0.298 52.573 53.050 -0.298 0.000 0.894 63 N CB 0.759 39.154 38.487 -0.153 0.000 1.273 63 N HN 0.335 nan 8.380 nan 0.000 0.486 64 L N 1.257 122.423 121.223 -0.095 0.000 2.362 64 L HA 0.560 4.875 4.340 -0.043 0.000 0.271 64 L C 0.162 177.008 176.870 -0.041 0.000 1.002 64 L CA -1.072 53.728 54.840 -0.066 0.000 0.818 64 L CB 1.957 43.970 42.059 -0.077 0.000 1.298 64 L HN 0.483 nan 8.230 nan 0.000 0.420 65 E N 2.088 122.269 120.200 -0.032 0.000 2.314 65 E HA 0.178 4.502 4.350 -0.043 0.000 0.262 65 E C -0.471 176.115 176.600 -0.024 0.000 1.093 65 E CA -0.595 55.793 56.400 -0.019 0.000 0.908 65 E CB 0.824 30.515 29.700 -0.014 0.000 1.091 65 E HN 0.289 nan 8.360 nan 0.000 0.425 66 K N 1.036 121.428 120.400 -0.014 0.000 2.440 66 K HA 0.089 4.383 4.320 -0.043 0.000 0.270 66 K C 0.538 177.124 176.600 -0.023 0.000 0.980 66 K CA 0.881 57.160 56.287 -0.015 0.000 0.953 66 K CB 0.199 32.699 32.500 0.001 0.000 0.925 66 K HN 0.655 nan 8.250 nan 0.000 0.497 67 G N 1.794 110.575 108.800 -0.032 0.000 2.143 67 G HA2 -0.234 3.700 3.960 -0.043 0.000 0.249 67 G HA3 -0.234 3.700 3.960 -0.043 0.000 0.249 67 G C -0.271 174.603 174.900 -0.042 0.000 0.981 67 G CA 0.239 45.319 45.100 -0.034 0.000 0.665 67 G HN 0.539 nan 8.290 nan 0.000 0.528 68 I N 1.431 121.968 120.570 -0.056 0.000 2.385 68 I HA 0.438 4.582 4.170 -0.043 0.000 0.294 68 I C 0.751 176.813 176.117 -0.091 0.000 0.988 68 I CA -0.239 61.024 61.300 -0.062 0.000 1.265 68 I CB 1.797 39.761 38.000 -0.061 0.000 1.388 68 I HN -0.009 nan 8.210 nan 0.000 0.480 69 T N 7.082 121.587 114.554 -0.080 0.000 2.794 69 T HA 0.237 4.561 4.350 -0.043 0.000 0.304 69 T C 1.591 176.217 174.700 -0.124 0.000 0.973 69 T CA -0.231 61.804 62.100 -0.108 0.000 0.972 69 T CB 0.250 69.082 68.868 -0.060 0.000 0.952 69 T HN 0.453 nan 8.240 nan 0.000 0.509 70 L N 3.266 124.350 121.223 -0.232 0.000 1.990 70 L HA 0.005 4.319 4.340 -0.043 0.000 0.213 70 L C 0.474 177.313 176.870 -0.052 0.000 1.072 70 L CA 1.853 56.551 54.840 -0.236 0.000 0.755 70 L CB 0.007 41.763 42.059 -0.505 0.000 0.889 70 L HN 0.669 nan 8.230 nan 0.000 0.432 71 F N -2.700 117.233 119.950 -0.029 0.000 2.779 71 F HA 0.585 5.086 4.527 -0.043 0.000 0.316 71 F C -0.799 174.999 175.800 -0.003 0.000 1.164 71 F CA -1.785 56.216 58.000 0.002 0.000 0.924 71 F CB 0.926 39.952 39.000 0.044 0.000 1.348 71 F HN -0.305 nan 8.300 nan 0.000 0.467 72 R N 0.733 121.464 120.500 0.385 0.000 2.670 72 R HA 0.381 4.695 4.340 -0.043 0.000 0.289 72 R C -0.985 175.441 176.300 0.210 0.000 0.965 72 R CA -1.123 55.114 56.100 0.229 0.000 0.899 72 R CB 2.064 32.421 30.300 0.095 0.000 1.173 72 R HN 0.832 nan 8.270 nan 0.000 0.456 73 Q N 0.980 120.887 119.800 0.179 0.000 2.269 73 Q HA 0.045 4.359 4.340 -0.043 0.000 0.300 73 Q C 0.531 176.582 176.000 0.086 0.000 1.070 73 Q CA 1.710 57.597 55.803 0.140 0.000 0.957 73 Q CB 0.309 29.126 28.738 0.132 0.000 1.131 73 Q HN 0.908 nan 8.270 nan 0.000 0.377 74 G N 3.560 112.392 108.800 0.053 0.000 2.232 74 G HA2 -0.186 3.749 3.960 -0.043 0.000 0.226 74 G HA3 -0.186 3.749 3.960 -0.043 0.000 0.226 74 G C -0.417 174.483 174.900 0.000 0.000 0.996 74 G CA 0.067 45.184 45.100 0.029 0.000 0.626 74 G HN 0.683 nan 8.290 nan 0.000 0.509 75 D N 0.684 121.080 120.400 -0.007 0.000 2.340 75 D HA 0.541 5.155 4.640 -0.043 0.000 0.251 75 D C 0.887 177.141 176.300 -0.076 0.000 1.080 75 D CA -0.450 53.534 54.000 -0.027 0.000 0.971 75 D CB 0.870 41.667 40.800 -0.006 0.000 1.137 75 D HN 0.078 nan 8.370 nan 0.000 0.475 76 I N 1.173 121.704 120.570 -0.065 0.000 2.441 76 I HA 0.229 4.373 4.170 -0.043 0.000 0.287 76 I C 1.240 177.289 176.117 -0.113 0.000 1.049 76 I CA -0.056 61.194 61.300 -0.084 0.000 1.381 76 I CB 0.510 38.480 38.000 -0.050 0.000 1.409 76 I HN 0.226 nan 8.210 nan 0.000 0.523 77 G N 3.420 112.118 108.800 -0.170 0.000 2.502 77 G HA2 0.459 4.394 3.960 -0.043 0.000 0.305 77 G HA3 0.459 4.394 3.960 -0.043 0.000 0.305 77 G C 0.590 175.427 174.900 -0.105 0.000 1.190 77 G CA 0.109 45.086 45.100 -0.204 0.000 0.933 77 G HN 0.688 nan 8.290 nan 0.000 0.503 78 T N -3.085 111.431 114.554 -0.063 0.000 2.966 78 T HA 0.264 4.588 4.350 -0.043 0.000 0.254 78 T C 0.585 175.251 174.700 -0.057 0.000 0.961 78 T CA -0.167 61.912 62.100 -0.035 0.000 0.915 78 T CB 0.283 69.150 68.868 -0.003 0.000 1.186 78 T HN 0.369 nan 8.240 nan 0.000 0.505 79 N N -0.369 118.279 118.700 -0.087 0.000 2.405 79 N HA 0.461 5.176 4.740 -0.043 0.000 0.285 79 N C -2.162 173.114 175.510 -0.389 0.000 1.262 79 N CA -0.530 52.350 53.050 -0.283 0.000 0.773 79 N CB 2.510 40.671 38.487 -0.543 0.000 1.490 79 N HN 0.311 nan 8.380 nan 0.000 0.486 80 W N 1.451 122.268 121.300 -0.805 0.000 2.627 80 W HA 0.561 5.195 4.660 -0.043 0.000 0.339 80 W C -1.474 174.505 176.519 -0.900 0.000 1.058 80 W CA -0.331 56.504 57.345 -0.850 0.000 1.223 80 W CB 0.585 29.183 29.460 -1.437 0.000 1.389 80 W HN 0.418 nan 8.180 nan 0.000 0.541 81 Y N 2.372 121.775 120.300 -1.495 0.000 2.609 81 Y HA 0.790 5.314 4.550 -0.043 0.000 0.342 81 Y C -0.154 174.839 175.900 -1.512 0.000 1.058 81 Y CA -1.479 55.833 58.100 -1.314 0.000 1.055 81 Y CB 1.956 39.673 38.460 -1.240 0.000 1.292 81 Y HN 0.550 nan 8.280 nan 0.000 0.476 82 A N 0.772 123.200 122.820 -0.653 0.000 2.381 82 A HA 0.666 4.961 4.320 -0.043 0.000 0.299 82 A C -1.683 175.771 177.584 -0.216 0.000 1.049 82 A CA -0.711 51.032 52.037 -0.490 0.000 0.715 82 A CB 0.804 19.553 19.000 -0.419 0.000 1.222 82 A HN 0.493 nan 8.150 nan 0.000 0.428 83 V N 4.557 124.393 119.914 -0.131 0.000 2.439 83 V HA 0.073 4.167 4.120 -0.043 0.000 0.271 83 V C 1.106 177.158 176.094 -0.071 0.000 1.040 83 V CA 0.330 62.611 62.300 -0.031 0.000 1.002 83 V CB 0.438 32.276 31.823 0.025 0.000 1.000 83 V HN 0.887 nan 8.190 nan 0.000 0.477 84 L N 4.016 125.235 121.223 -0.006 0.000 2.354 84 L HA 0.485 4.799 4.340 -0.043 0.000 0.212 84 L C 0.903 177.792 176.870 0.032 0.000 1.091 84 L CA 0.850 55.694 54.840 0.007 0.000 0.828 84 L CB 0.108 42.242 42.059 0.126 0.000 0.973 84 L HN 0.767 nan 8.230 nan 0.000 0.461 85 A N -1.206 121.648 122.820 0.056 0.000 2.608 85 A HA 0.610 4.904 4.320 -0.043 0.000 0.292 85 A C -0.133 177.478 177.584 0.044 0.000 1.066 85 A CA 0.049 52.120 52.037 0.056 0.000 0.676 85 A CB 0.644 19.702 19.000 0.097 0.000 1.277 85 A HN 0.272 nan 8.150 nan 0.000 0.413 86 G N -0.201 108.622 108.800 0.039 0.000 2.568 86 G HA2 0.499 4.433 3.960 -0.043 0.000 0.222 86 G HA3 0.499 4.433 3.960 -0.043 0.000 0.222 86 G C 0.118 175.035 174.900 0.028 0.000 1.321 86 G CA 0.282 45.403 45.100 0.034 0.000 0.893 86 G HN 2.960 nan 8.290 nan 0.000 0.569 87 S N -1.827 113.881 115.700 0.013 0.000 2.587 87 S HA 0.789 5.234 4.470 -0.043 0.000 0.269 87 S C -1.311 173.256 174.600 -0.055 0.000 1.154 87 S CA -0.446 57.750 58.200 -0.007 0.000 0.824 87 S CB 2.058 65.272 63.200 0.023 0.000 1.118 87 S HN 1.604 nan 8.310 nan 0.000 0.462 88 L N 0.985 122.145 121.223 -0.105 0.000 2.393 88 L HA 0.672 4.986 4.340 -0.043 0.000 0.260 88 L C -1.215 175.551 176.870 -0.174 0.000 1.002 88 L CA -0.492 54.242 54.840 -0.177 0.000 0.818 88 L CB 1.859 43.733 42.059 -0.307 0.000 1.369 88 L HN 0.657 nan 8.230 nan 0.000 0.412 89 D N 0.798 121.095 120.400 -0.172 0.000 2.193 89 D HA 0.476 5.090 4.640 -0.043 0.000 0.244 89 D C -0.809 175.391 176.300 -0.167 0.000 1.064 89 D CA -0.156 53.763 54.000 -0.135 0.000 0.845 89 D CB 2.404 43.141 40.800 -0.106 0.000 1.148 89 D HN 0.093 nan 8.370 nan 0.000 0.464 90 V N 3.712 123.551 119.914 -0.126 0.000 2.350 90 V HA 0.269 4.364 4.120 -0.043 0.000 0.276 90 V C 0.310 176.376 176.094 -0.047 0.000 1.028 90 V CA -0.538 61.695 62.300 -0.112 0.000 0.860 90 V CB 0.824 32.597 31.823 -0.084 0.000 0.990 90 V HN 0.267 nan 8.190 nan 0.000 0.453 91 K N 4.011 124.389 120.400 -0.037 0.000 2.259 91 K HA 0.841 5.136 4.320 -0.043 0.000 0.252 91 K C -1.363 175.256 176.600 0.031 0.000 0.936 91 K CA -0.786 55.498 56.287 -0.005 0.000 0.810 91 K CB 2.740 35.233 32.500 -0.012 0.000 1.143 91 K HN 0.389 nan 8.250 nan 0.000 0.427 92 V N 1.002 120.938 119.914 0.036 0.000 2.709 92 V HA 0.318 4.412 4.120 -0.043 0.000 0.308 92 V C -0.724 175.397 176.094 0.045 0.000 1.062 92 V CA -0.778 61.556 62.300 0.056 0.000 0.901 92 V CB 2.034 33.893 31.823 0.060 0.000 1.003 92 V HN 0.843 nan 8.190 nan 0.000 0.425 93 S N 2.018 117.752 115.700 0.055 0.000 2.501 93 S HA 0.460 4.905 4.470 -0.043 0.000 0.301 93 S C 0.471 175.100 174.600 0.048 0.000 1.096 93 S CA -0.526 57.700 58.200 0.043 0.000 1.063 93 S CB 1.750 64.980 63.200 0.049 0.000 1.042 93 S HN 0.809 nan 8.310 nan 0.000 0.494 94 E N 1.538 121.760 120.200 0.036 0.000 2.474 94 E HA 0.072 4.397 4.350 -0.043 0.000 0.194 94 E C 0.942 177.565 176.600 0.037 0.000 1.041 94 E CA 0.308 56.731 56.400 0.039 0.000 0.874 94 E CB 0.460 30.178 29.700 0.030 0.000 0.914 94 E HN 0.821 nan 8.360 nan 0.000 0.498 95 T N -2.013 112.561 114.554 0.033 0.000 2.906 95 T HA 0.173 4.497 4.350 -0.043 0.000 0.283 95 T C 1.340 176.066 174.700 0.043 0.000 1.098 95 T CA -0.052 62.067 62.100 0.032 0.000 0.960 95 T CB 1.202 70.083 68.868 0.021 0.000 1.776 95 T HN -0.052 nan 8.240 nan 0.000 0.594 96 S N -0.872 114.853 115.700 0.042 0.000 2.524 96 S HA 0.273 4.717 4.470 -0.043 0.000 0.215 96 S C 0.845 175.486 174.600 0.068 0.000 0.986 96 S CA -0.298 57.933 58.200 0.051 0.000 0.911 96 S CB -0.170 63.056 63.200 0.042 0.000 0.805 96 S HN 0.717 nan 8.310 nan 0.000 0.501 97 S N 2.310 118.047 115.700 0.063 0.000 2.462 97 S HA 0.268 4.712 4.470 -0.043 0.000 0.294 97 S C 1.151 175.802 174.600 0.086 0.000 1.144 97 S CA -0.653 57.599 58.200 0.086 0.000 1.088 97 S CB 0.390 63.609 63.200 0.033 0.000 1.009 97 S HN 0.572 nan 8.310 nan 0.000 0.484 98 H N 4.300 123.380 119.070 0.016 0.000 2.545 98 H HA 0.040 4.571 4.556 -0.043 0.000 0.282 98 H C 0.908 176.241 175.328 0.008 0.000 1.020 98 H CA 0.726 56.783 56.048 0.015 0.000 1.243 98 H CB -0.026 29.746 29.762 0.016 0.000 1.377 98 H HN 0.623 nan 8.280 nan 0.000 0.581 99 Q N 0.937 120.403 119.800 -0.555 0.000 2.291 99 Q HA -0.071 4.244 4.340 -0.043 0.000 0.205 99 Q C 0.815 176.698 176.000 -0.196 0.000 0.970 99 Q CA 0.807 56.337 55.803 -0.455 0.000 0.876 99 Q CB 0.079 28.635 28.738 -0.304 0.000 0.935 99 Q HN 0.662 nan 8.270 nan 0.000 0.455 100 D N 0.443 120.776 120.400 -0.113 0.000 2.328 100 D HA 0.140 4.754 4.640 -0.043 0.000 0.221 100 D C -0.004 176.275 176.300 -0.034 0.000 1.072 100 D CA 0.019 53.986 54.000 -0.057 0.000 0.850 100 D CB 0.281 41.065 40.800 -0.027 0.000 0.922 100 D HN 0.051 nan 8.370 nan 0.000 0.516 101 A N 1.223 124.021 122.820 -0.036 0.000 2.450 101 A HA 0.363 4.657 4.320 -0.043 0.000 0.255 101 A C 0.511 178.084 177.584 -0.018 0.000 1.096 101 A CA -0.373 51.660 52.037 -0.007 0.000 0.778 101 A CB 0.454 19.464 19.000 0.016 0.000 1.031 101 A HN 0.068 nan 8.150 nan 0.000 0.494 102 V N 0.876 120.785 119.914 -0.008 0.000 2.667 102 V HA 0.694 4.788 4.120 -0.043 0.000 0.308 102 V C 0.245 176.333 176.094 -0.010 0.000 1.048 102 V CA -0.594 61.697 62.300 -0.016 0.000 0.928 102 V CB 1.337 33.152 31.823 -0.013 0.000 1.004 102 V HN 0.735 nan 8.190 nan 0.000 0.444 103 T N 5.223 119.764 114.554 -0.022 0.000 2.834 103 T HA 0.321 4.646 4.350 -0.043 0.000 0.298 103 T C 1.090 175.797 174.700 0.011 0.000 0.966 103 T CA 0.004 62.092 62.100 -0.020 0.000 1.141 103 T CB 0.481 69.322 68.868 -0.045 0.000 0.905 103 T HN 0.582 nan 8.240 nan 0.000 0.535 104 I N 2.249 122.838 120.570 0.031 0.000 2.628 104 I HA 0.156 4.300 4.170 -0.043 0.000 0.255 104 I C 1.218 177.412 176.117 0.129 0.000 1.119 104 I CA 0.632 61.977 61.300 0.075 0.000 1.448 104 I CB -0.632 37.404 38.000 0.060 0.000 1.133 104 I HN 0.728 nan 8.210 nan 0.000 0.438 105 C N -1.622 117.737 119.300 0.098 0.000 3.284 105 C HA 0.696 5.130 4.460 -0.043 0.000 0.348 105 C C -0.273 174.763 174.990 0.076 0.000 1.448 105 C CA -0.673 58.440 59.018 0.157 0.000 1.223 105 C CB 1.429 29.281 27.740 0.187 0.000 1.588 105 C HN 0.206 nan 8.230 nan 0.000 0.451 106 T N 1.607 116.225 114.554 0.106 0.000 2.861 106 T HA 0.678 5.003 4.350 -0.043 0.000 0.287 106 T C -1.118 173.608 174.700 0.042 0.000 1.003 106 T CA -0.235 61.889 62.100 0.039 0.000 0.977 106 T CB 1.294 70.193 68.868 0.052 0.000 0.996 106 T HN 0.569 nan 8.240 nan 0.000 0.448 107 L N 2.786 123.991 121.223 -0.031 0.000 2.295 107 L HA 0.772 5.087 4.340 -0.043 0.000 0.285 107 L C 0.795 177.667 176.870 0.003 0.000 1.035 107 L CA 0.105 54.934 54.840 -0.018 0.000 0.806 107 L CB 1.217 43.198 42.059 -0.129 0.000 1.214 107 L HN 0.871 nan 8.230 nan 0.000 0.426 108 G N 2.679 111.503 108.800 0.041 0.000 3.075 108 G HA2 0.526 4.460 3.960 -0.043 0.000 0.253 108 G HA3 0.526 4.460 3.960 -0.043 0.000 0.253 108 G C -0.391 174.519 174.900 0.016 0.000 1.353 108 G CA -0.855 44.265 45.100 0.034 0.000 1.051 108 G HN 0.335 nan 8.290 nan 0.000 0.553 109 I N 1.248 121.820 120.570 0.003 0.000 2.821 109 I HA 0.175 4.319 4.170 -0.043 0.000 0.294 109 I C 1.647 177.721 176.117 -0.071 0.000 1.210 109 I CA 1.859 63.139 61.300 -0.032 0.000 1.430 109 I CB -0.451 37.534 38.000 -0.026 0.000 1.356 109 I HN 1.196 nan 8.210 nan 0.000 0.563 110 G N 4.538 113.253 108.800 -0.141 0.000 2.194 110 G HA2 -0.222 3.712 3.960 -0.043 0.000 0.236 110 G HA3 -0.222 3.712 3.960 -0.043 0.000 0.236 110 G C 0.456 175.199 174.900 -0.261 0.000 0.987 110 G CA 0.132 45.095 45.100 -0.229 0.000 0.635 110 G HN 0.622 nan 8.290 nan 0.000 0.520 111 T N 1.186 115.654 114.554 -0.143 0.000 2.882 111 T HA 0.724 5.048 4.350 -0.043 0.000 0.287 111 T C 0.402 175.072 174.700 -0.050 0.000 0.992 111 T CA 0.604 62.653 62.100 -0.085 0.000 1.076 111 T CB 1.713 70.647 68.868 0.109 0.000 0.961 111 T HN 1.329 nan 8.240 nan 0.000 0.490 112 A N 2.530 125.337 122.820 -0.021 0.000 2.354 112 A HA 0.995 5.290 4.320 -0.043 0.000 0.321 112 A C -0.979 176.696 177.584 0.151 0.000 1.125 112 A CA -0.827 51.128 52.037 -0.136 0.000 0.799 112 A CB 0.812 19.770 19.000 -0.070 0.000 1.293 112 A HN 0.869 nan 8.150 nan 0.000 0.452 113 F N -2.987 116.854 119.950 -0.183 0.000 2.773 113 F HA 0.665 5.166 4.527 -0.043 0.000 0.314 113 F C 0.559 176.402 175.800 0.072 0.000 1.160 113 F CA -0.364 57.674 58.000 0.063 0.000 0.920 113 F CB 0.951 40.002 39.000 0.085 0.000 1.323 113 F HN 1.716 nan 8.300 nan 0.000 0.457 114 G N 0.439 109.499 108.800 0.433 0.000 2.144 114 G HA2 -0.235 3.700 3.960 -0.043 0.000 0.218 114 G HA3 -0.235 3.700 3.960 -0.043 0.000 0.218 114 G C 0.556 175.561 174.900 0.175 0.000 0.988 114 G CA 0.157 45.435 45.100 0.297 0.000 0.659 114 G HN 1.172 nan 8.290 nan 0.000 0.522 115 E N 1.074 121.419 120.200 0.241 0.000 2.515 115 E HA -0.051 4.273 4.350 -0.043 0.000 0.201 115 E C 1.982 178.323 176.600 -0.431 0.000 1.071 115 E CA 1.283 57.666 56.400 -0.028 0.000 0.880 115 E CB -0.467 29.239 29.700 0.010 0.000 0.828 115 E HN 0.937 nan 8.360 nan 0.000 0.540 116 S N 1.532 117.091 115.700 -0.235 0.000 2.507 116 S HA -0.092 4.352 4.470 -0.043 0.000 0.235 116 S C 2.162 176.604 174.600 -0.263 0.000 0.988 116 S CA 0.587 58.633 58.200 -0.257 0.000 0.944 116 S CB -1.015 62.126 63.200 -0.099 0.000 0.762 116 S HN 0.554 nan 8.310 nan 0.000 0.526 117 I N -1.237 119.193 120.570 -0.233 0.000 2.756 117 I HA -0.022 4.123 4.170 -0.043 0.000 0.262 117 I C 2.011 178.038 176.117 -0.151 0.000 1.225 117 I CA 0.775 61.983 61.300 -0.153 0.000 1.472 117 I CB -0.656 37.282 38.000 -0.103 0.000 1.094 117 I HN 0.210 nan 8.210 nan 0.000 0.454 118 L N 2.151 123.184 121.223 -0.316 0.000 2.079 118 L HA -0.195 4.119 4.340 -0.043 0.000 0.210 118 L C 1.498 178.290 176.870 -0.130 0.000 1.081 118 L CA 1.886 56.514 54.840 -0.353 0.000 0.752 118 L CB -0.598 40.913 42.059 -0.915 0.000 0.896 118 L HN 0.565 nan 8.230 nan 0.000 0.433 119 D N -2.919 117.456 120.400 -0.043 0.000 2.623 119 D HA 0.029 4.643 4.640 -0.043 0.000 0.252 119 D C -0.060 176.266 176.300 0.042 0.000 1.294 119 D CA -0.494 53.556 54.000 0.083 0.000 0.824 119 D CB -0.498 40.427 40.800 0.208 0.000 1.070 119 D HN 0.083 nan 8.370 nan 0.000 0.487 120 N N -0.437 118.257 118.700 -0.010 0.000 2.735 120 N HA -0.159 4.556 4.740 -0.043 0.000 0.248 120 N C -0.924 174.571 175.510 -0.025 0.000 1.083 120 N CA 1.176 54.212 53.050 -0.023 0.000 0.703 120 N CB -1.717 36.767 38.487 -0.005 0.000 1.005 120 N HN 0.254 nan 8.380 nan 0.000 0.550 121 T N 0.919 115.455 114.554 -0.030 0.000 2.856 121 T HA 0.368 4.693 4.350 -0.043 0.000 0.292 121 T C -2.175 172.445 174.700 -0.132 0.000 0.980 121 T CA -1.014 61.057 62.100 -0.048 0.000 1.091 121 T CB 1.153 70.021 68.868 -0.001 0.000 0.936 121 T HN -0.088 nan 8.240 nan 0.000 0.503 122 P HA 0.132 nan 4.420 nan 0.000 0.268 122 P C -0.122 177.029 177.300 -0.248 0.000 1.205 122 P CA -0.491 62.522 63.100 -0.145 0.000 0.771 122 P CB 0.461 32.116 31.700 -0.076 0.000 0.858 123 R N 2.699 123.064 120.500 -0.225 0.000 2.537 123 R HA -0.029 4.285 4.340 -0.043 0.000 0.281 123 R C 1.183 177.432 176.300 -0.085 0.000 0.988 123 R CA 0.485 56.458 56.100 -0.211 0.000 1.077 123 R CB -0.333 29.852 30.300 -0.192 0.000 0.932 123 R HN 0.605 nan 8.270 nan 0.000 0.409 124 H N -0.224 118.895 119.070 0.082 0.000 2.548 124 H HA 0.237 4.767 4.556 -0.043 0.000 0.268 124 H C 0.458 175.850 175.328 0.106 0.000 0.975 124 H CA 0.778 56.877 56.048 0.085 0.000 1.195 124 H CB 0.572 30.384 29.762 0.082 0.000 1.397 124 H HN 0.617 nan 8.280 nan 0.000 0.572 125 A N -0.118 122.860 122.820 0.265 0.000 2.593 125 A HA 0.534 4.829 4.320 -0.043 0.000 0.290 125 A C -0.568 177.169 177.584 0.255 0.000 1.126 125 A CA -0.607 51.560 52.037 0.216 0.000 0.695 125 A CB 1.176 20.277 19.000 0.168 0.000 1.290 125 A HN 0.048 nan 8.150 nan 0.000 0.414 126 T N 1.850 116.480 114.554 0.126 0.000 2.795 126 T HA 0.549 4.874 4.350 -0.043 0.000 0.282 126 T C -0.419 174.200 174.700 -0.135 0.000 0.980 126 T CA -0.120 62.011 62.100 0.052 0.000 1.012 126 T CB 0.379 69.275 68.868 0.047 0.000 0.936 126 T HN 0.380 nan 8.240 nan 0.000 0.457 127 I N 4.115 124.446 120.570 -0.399 0.000 2.362 127 I HA 0.469 4.613 4.170 -0.043 0.000 0.289 127 I C -0.305 175.568 176.117 -0.406 0.000 0.994 127 I CA -0.894 60.082 61.300 -0.539 0.000 1.158 127 I CB 1.237 38.647 38.000 -0.984 0.000 1.315 127 I HN 0.300 nan 8.210 nan 0.000 0.451 128 V N 4.543 124.286 119.914 -0.285 0.000 2.588 128 V HA 0.371 4.465 4.120 -0.043 0.000 0.304 128 V C 0.441 176.428 176.094 -0.180 0.000 1.042 128 V CA -0.845 61.336 62.300 -0.199 0.000 0.877 128 V CB 2.050 33.798 31.823 -0.125 0.000 0.996 128 V HN 0.881 nan 8.190 nan 0.000 0.425 129 T N 1.414 115.876 114.554 -0.153 0.000 2.928 129 T HA 0.168 4.492 4.350 -0.043 0.000 0.305 129 T C 0.763 175.415 174.700 -0.079 0.000 1.035 129 T CA -0.110 61.921 62.100 -0.115 0.000 1.145 129 T CB 0.969 69.784 68.868 -0.088 0.000 0.963 129 T HN 0.740 nan 8.240 nan 0.000 0.545 130 R N 1.034 121.498 120.500 -0.058 0.000 2.290 130 R HA 0.185 4.499 4.340 -0.043 0.000 0.197 130 R C 0.320 176.634 176.300 0.024 0.000 0.913 130 R CA 0.182 56.263 56.100 -0.031 0.000 1.040 130 R CB 0.320 30.592 30.300 -0.047 0.000 0.992 130 R HN 0.968 nan 8.270 nan 0.000 0.500 131 E N -2.044 118.168 120.200 0.020 0.000 2.432 131 E HA 0.113 4.437 4.350 -0.043 0.000 0.279 131 E C -1.421 175.186 176.600 0.013 0.000 1.099 131 E CA -0.933 55.490 56.400 0.038 0.000 0.859 131 E CB 0.415 30.164 29.700 0.081 0.000 1.402 131 E HN -0.109 nan 8.360 nan 0.000 0.451 132 S N 0.367 116.076 115.700 0.014 0.000 2.575 132 S HA 0.218 4.662 4.470 -0.043 0.000 0.295 132 S C -0.657 173.951 174.600 0.013 0.000 1.267 132 S CA 0.277 58.482 58.200 0.009 0.000 1.074 132 S CB -0.367 62.842 63.200 0.016 0.000 0.829 132 S HN 0.449 nan 8.310 nan 0.000 0.497 133 S N 3.839 119.538 115.700 -0.000 0.000 2.595 133 S HA 0.509 4.954 4.470 -0.043 0.000 0.281 133 S C -1.359 173.239 174.600 -0.002 0.000 1.117 133 S CA -1.030 57.173 58.200 0.005 0.000 0.873 133 S CB 1.731 64.922 63.200 -0.015 0.000 1.108 133 S HN 0.803 nan 8.310 nan 0.000 0.477 134 E N 1.189 121.411 120.200 0.036 0.000 2.234 134 E HA 0.597 4.921 4.350 -0.043 0.000 0.266 134 E C -1.346 175.287 176.600 0.056 0.000 0.877 134 E CA -0.519 55.908 56.400 0.045 0.000 0.758 134 E CB 1.804 31.665 29.700 0.269 0.000 1.170 134 E HN 0.348 nan 8.360 nan 0.000 0.415 135 L N 2.334 123.555 121.223 -0.004 0.000 2.333 135 L HA 0.544 4.859 4.340 -0.043 0.000 0.263 135 L C -1.091 175.862 176.870 0.138 0.000 1.014 135 L CA -1.277 53.602 54.840 0.065 0.000 0.820 135 L CB 1.657 43.761 42.059 0.074 0.000 1.352 135 L HN 0.338 nan 8.230 nan 0.000 0.421 136 L N 2.918 124.221 121.223 0.134 0.000 2.305 136 L HA 0.582 4.896 4.340 -0.043 0.000 0.284 136 L C -0.371 176.532 176.870 0.056 0.000 1.013 136 L CA -0.040 54.907 54.840 0.179 0.000 0.819 136 L CB 1.051 43.237 42.059 0.213 0.000 1.227 136 L HN 0.669 nan 8.230 nan 0.000 0.417 137 R N 5.094 125.631 120.500 0.062 0.000 2.740 137 R HA 0.823 5.137 4.340 -0.043 0.000 0.282 137 R C -1.551 174.756 176.300 0.011 0.000 0.969 137 R CA -0.849 55.149 56.100 -0.170 0.000 0.918 137 R CB 1.672 31.797 30.300 -0.291 0.000 1.175 137 R HN 0.624 nan 8.270 nan 0.000 0.464 138 I N 2.144 122.686 120.570 -0.047 0.000 2.499 138 I HA 0.232 4.376 4.170 -0.043 0.000 0.288 138 I C -0.045 176.095 176.117 0.039 0.000 1.048 138 I CA -1.009 60.358 61.300 0.111 0.000 1.062 138 I CB 2.393 40.551 38.000 0.264 0.000 1.238 138 I HN 0.677 nan 8.210 nan 0.000 0.426 139 E N 4.527 124.798 120.200 0.118 0.000 2.392 139 E HA 0.031 4.355 4.350 -0.043 0.000 0.259 139 E C 0.487 177.143 176.600 0.092 0.000 1.108 139 E CA -0.295 56.149 56.400 0.073 0.000 0.916 139 E CB 1.056 30.824 29.700 0.114 0.000 0.989 139 E HN 0.557 nan 8.360 nan 0.000 0.432 140 Q N 1.383 121.216 119.800 0.055 0.000 2.012 140 Q HA -0.306 4.008 4.340 -0.043 0.000 0.211 140 Q C 1.723 177.787 176.000 0.105 0.000 1.009 140 Q CA 2.075 57.923 55.803 0.075 0.000 0.866 140 Q CB 0.020 28.775 28.738 0.029 0.000 0.945 140 Q HN 0.541 nan 8.270 nan 0.000 0.414 141 E N -0.094 120.152 120.200 0.077 0.000 2.049 141 E HA -0.231 4.094 4.350 -0.043 0.000 0.198 141 E C 1.823 178.469 176.600 0.076 0.000 1.007 141 E CA 1.528 57.968 56.400 0.067 0.000 0.809 141 E CB -0.082 29.651 29.700 0.054 0.000 0.749 141 E HN 0.446 nan 8.360 nan 0.000 0.450 142 D N 0.084 120.541 120.400 0.097 0.000 2.104 142 D HA -0.167 4.448 4.640 -0.043 0.000 0.194 142 D C 1.701 178.062 176.300 0.101 0.000 0.994 142 D CA 0.782 54.836 54.000 0.090 0.000 0.830 142 D CB -0.478 40.384 40.800 0.103 0.000 0.959 142 D HN 0.076 nan 8.370 nan 0.000 0.452 143 F N 1.804 121.736 119.950 -0.030 0.000 2.126 143 F HA -0.163 4.338 4.527 -0.043 0.000 0.299 143 F C 2.107 177.876 175.800 -0.052 0.000 1.096 143 F CA 1.415 59.359 58.000 -0.093 0.000 1.255 143 F CB -0.046 38.872 39.000 -0.136 0.000 0.997 143 F HN -0.159 nan 8.300 nan 0.000 0.479 144 K N -0.238 120.156 120.400 -0.010 0.000 2.097 144 K HA -0.133 4.162 4.320 -0.043 0.000 0.206 144 K C 2.299 178.906 176.600 0.011 0.000 1.049 144 K CA 1.128 57.413 56.287 -0.004 0.000 0.933 144 K CB -0.493 32.044 32.500 0.061 0.000 0.717 144 K HN 0.327 nan 8.250 nan 0.000 0.442 145 A N 1.493 124.309 122.820 -0.006 0.000 1.877 145 A HA -0.143 4.152 4.320 -0.043 0.000 0.216 145 A C 2.123 179.687 177.584 -0.033 0.000 1.186 145 A CA 1.212 53.241 52.037 -0.014 0.000 0.620 145 A CB -0.688 18.311 19.000 -0.001 0.000 0.822 145 A HN 0.147 nan 8.150 nan 0.000 0.443 146 L N -2.463 118.725 121.223 -0.059 0.000 2.012 146 L HA -0.243 4.071 4.340 -0.043 0.000 0.210 146 L C 2.574 179.415 176.870 -0.047 0.000 1.073 146 L CA 1.946 56.759 54.840 -0.045 0.000 0.748 146 L CB -0.583 41.357 42.059 -0.198 0.000 0.891 146 L HN 0.760 nan 8.230 nan 0.000 0.431 147 W N 1.433 122.472 121.300 -0.435 0.000 2.342 147 W HA -0.217 4.417 4.660 -0.043 0.000 0.297 147 W C 2.404 178.796 176.519 -0.211 0.000 1.213 147 W CA 1.724 58.827 57.345 -0.404 0.000 1.251 147 W CB -0.146 28.979 29.460 -0.559 0.000 1.136 147 W HN 0.142 nan 8.180 nan 0.000 0.526 148 E N -0.491 119.577 120.200 -0.219 0.000 2.208 148 E HA -0.203 4.121 4.350 -0.043 0.000 0.193 148 E C 1.897 178.306 176.600 -0.318 0.000 0.988 148 E CA 1.111 57.303 56.400 -0.347 0.000 0.828 148 E CB -0.220 29.367 29.700 -0.188 0.000 0.763 148 E HN 0.221 nan 8.360 nan 0.000 0.478 149 K N -0.420 119.823 120.400 -0.263 0.000 2.367 149 K HA 0.008 4.303 4.320 -0.043 0.000 0.194 149 K C -0.077 176.072 176.600 -0.753 0.000 1.027 149 K CA 0.376 56.395 56.287 -0.447 0.000 1.075 149 K CB 0.522 32.779 32.500 -0.406 0.000 0.845 149 K HN 0.080 nan 8.250 nan 0.000 0.529 150 Y N -0.672 119.495 120.300 -0.222 0.000 2.777 150 Y HA 0.256 4.780 4.550 -0.043 0.000 0.248 150 Y C 1.082 176.945 175.900 -0.061 0.000 1.127 150 Y CA -0.762 57.257 58.100 -0.135 0.000 1.149 150 Y CB 0.282 38.572 38.460 -0.283 0.000 1.230 150 Y HN -0.089 nan 8.280 nan 0.000 0.586 151 R N 1.728 122.153 120.500 -0.124 0.000 2.122 151 R HA -0.308 4.007 4.340 -0.043 0.000 0.236 151 R C 2.163 178.448 176.300 -0.024 0.000 1.129 151 R CA 2.892 58.860 56.100 -0.220 0.000 0.925 151 R CB -0.119 29.885 30.300 -0.493 0.000 0.850 151 R HN 0.651 nan 8.270 nan 0.000 0.431 152 Q N -1.146 118.622 119.800 -0.054 0.000 2.376 152 Q HA -0.215 4.099 4.340 -0.043 0.000 0.211 152 Q C 0.739 176.651 176.000 -0.148 0.000 0.986 152 Q CA 1.756 57.486 55.803 -0.123 0.000 0.886 152 Q CB -0.282 28.311 28.738 -0.240 0.000 0.927 152 Q HN 0.584 nan 8.270 nan 0.000 0.457 153 Y N -0.538 119.799 120.300 0.060 0.000 2.468 153 Y HA 0.322 4.846 4.550 -0.043 0.000 0.268 153 Y C 1.341 177.330 175.900 0.149 0.000 1.177 153 Y CA 0.148 58.317 58.100 0.115 0.000 1.265 153 Y CB 0.483 39.000 38.460 0.096 0.000 1.103 153 Y HN 0.117 nan 8.280 nan 0.000 0.522 154 M N -2.229 117.522 119.600 0.252 0.000 2.279 154 M HA 0.260 4.714 4.480 -0.043 0.000 0.278 154 M C 2.044 178.528 176.300 0.306 0.000 1.142 154 M CA 0.383 55.864 55.300 0.303 0.000 1.119 154 M CB 0.337 33.081 32.600 0.239 0.000 1.741 154 M HN 0.102 nan 8.290 nan 0.000 0.601 155 A N 0.845 123.811 122.820 0.243 0.000 2.245 155 A HA -0.013 4.281 4.320 -0.043 0.000 0.217 155 A C 2.004 179.707 177.584 0.198 0.000 1.171 155 A CA 1.844 54.017 52.037 0.225 0.000 0.688 155 A CB -1.094 17.991 19.000 0.142 0.000 0.781 155 A HN 0.587 nan 8.150 nan 0.000 0.479 156 G N -1.684 107.242 108.800 0.209 0.000 2.833 156 G HA2 0.241 4.176 3.960 -0.043 0.000 0.210 156 G HA3 0.241 4.176 3.960 -0.043 0.000 0.210 156 G C 1.201 176.245 174.900 0.240 0.000 1.139 156 G CA 0.715 45.930 45.100 0.190 0.000 0.771 156 G HN 0.427 nan 8.290 nan 0.000 0.535 157 L N 0.166 121.571 121.223 0.304 0.000 2.316 157 L HA 0.517 4.831 4.340 -0.043 0.000 0.207 157 L C 0.858 177.950 176.870 0.369 0.000 1.070 157 L CA 0.454 55.509 54.840 0.358 0.000 0.820 157 L CB -0.007 42.310 42.059 0.430 0.000 0.992 157 L HN -0.054 nan 8.230 nan 0.000 0.466 158 L N 0.775 122.205 121.223 0.345 0.000 2.371 158 L HA 0.455 4.769 4.340 -0.043 0.000 0.272 158 L C 0.587 177.635 176.870 0.298 0.000 1.124 158 L CA -0.505 54.539 54.840 0.339 0.000 0.816 158 L CB 0.776 43.022 42.059 0.311 0.000 1.129 158 L HN 0.100 nan 8.230 nan 0.000 0.448 159 A N 4.450 127.456 122.820 0.309 0.000 2.386 159 A HA 0.464 4.759 4.320 -0.043 0.000 0.248 159 A C -2.287 175.414 177.584 0.196 0.000 1.082 159 A CA -1.115 51.062 52.037 0.234 0.000 0.789 159 A CB -0.326 18.815 19.000 0.236 0.000 1.025 159 A HN 0.444 nan 8.150 nan 0.000 0.490 160 P HA 0.100 nan 4.420 nan 0.000 0.268 160 P C -1.925 175.260 177.300 -0.192 0.000 1.208 160 P CA -0.750 62.328 63.100 -0.036 0.000 0.777 160 P CB 0.234 31.915 31.700 -0.032 0.000 0.875 161 P HA 0.018 nan 4.420 nan 0.000 0.257 161 P C 0.188 177.301 177.300 -0.312 0.000 1.281 161 P CA 0.737 63.619 63.100 -0.363 0.000 0.826 161 P CB 0.037 31.529 31.700 -0.347 0.000 1.237 162 Y N -0.068 120.286 120.300 0.090 0.000 2.420 162 Y HA 0.284 4.808 4.550 -0.043 0.000 0.292 162 Y C 1.867 177.941 175.900 0.290 0.000 1.119 162 Y CA 0.412 58.592 58.100 0.133 0.000 1.229 162 Y CB -0.428 37.881 38.460 -0.250 0.000 1.026 162 Y HN -0.017 nan 8.280 nan 0.000 0.554 163 G N -0.535 108.436 108.800 0.284 0.000 3.211 163 G HA2 0.556 4.490 3.960 -0.043 0.000 0.262 163 G HA3 0.556 4.490 3.960 -0.043 0.000 0.262 163 G C -1.383 173.606 174.900 0.148 0.000 1.352 163 G CA -0.639 44.612 45.100 0.253 0.000 1.004 163 G HN -0.184 nan 8.290 nan 0.000 0.559 164 V N 0.548 120.538 119.914 0.125 0.000 2.837 164 V HA 0.245 4.339 4.120 -0.043 0.000 0.310 164 V C 1.438 177.569 176.094 0.062 0.000 1.059 164 V CA -0.340 62.006 62.300 0.077 0.000 1.004 164 V CB 1.661 33.523 31.823 0.065 0.000 1.045 164 V HN 0.801 nan 8.190 nan 0.000 0.465 165 M N 1.769 121.388 119.600 0.032 0.000 2.175 165 M HA -0.005 4.450 4.480 -0.043 0.000 0.264 165 M C 0.685 176.994 176.300 0.015 0.000 1.063 165 M CA 1.581 56.890 55.300 0.015 0.000 1.119 165 M CB -0.103 32.493 32.600 -0.006 0.000 1.377 165 M HN 0.870 nan 8.290 nan 0.000 0.415 166 E N -1.857 118.355 120.200 0.021 0.000 2.449 166 E HA 0.531 4.855 4.350 -0.043 0.000 0.278 166 E C -1.011 175.608 176.600 0.032 0.000 0.992 166 E CA -0.517 55.896 56.400 0.021 0.000 0.807 166 E CB 1.377 31.081 29.700 0.007 0.000 1.350 166 E HN 0.158 nan 8.360 nan 0.000 0.462 181 P HA 0.604 nan 4.420 nan 0.000 0.276 181 P C 0.357 177.676 177.300 0.033 0.000 1.252 181 P CA 0.003 63.126 63.100 0.038 0.000 0.802 181 P CB 1.230 32.955 31.700 0.042 0.000 1.035 182 S N -0.126 115.592 115.700 0.031 0.000 2.502 182 S HA 0.009 4.453 4.470 -0.043 0.000 0.251 182 S C 0.993 175.608 174.600 0.026 0.000 1.254 182 S CA 0.221 58.436 58.200 0.026 0.000 0.989 182 S CB 0.119 63.333 63.200 0.022 0.000 1.015 182 S HN 0.643 nan 8.310 nan 0.000 0.529 183 E N -0.567 119.647 120.200 0.022 0.000 2.399 183 E HA 0.139 4.464 4.350 -0.043 0.000 0.206 183 E C 1.653 178.264 176.600 0.020 0.000 0.812 183 E CA 0.232 56.645 56.400 0.022 0.000 1.138 183 E CB -0.240 29.472 29.700 0.020 0.000 1.140 183 E HN 0.417 nan 8.360 nan 0.000 0.536 184 K N 1.137 121.546 120.400 0.016 0.000 2.044 184 K HA 0.176 4.470 4.320 -0.043 0.000 0.204 184 K C 2.168 178.775 176.600 0.013 0.000 1.049 184 K CA 0.963 57.257 56.287 0.012 0.000 0.945 184 K CB -0.238 32.267 32.500 0.007 0.000 0.724 184 K HN 0.125 nan 8.250 nan 0.000 0.440 185 I N 0.490 121.069 120.570 0.015 0.000 2.493 185 I HA -0.193 3.951 4.170 -0.043 0.000 0.254 185 I C 1.739 177.877 176.117 0.035 0.000 1.160 185 I CA 0.438 61.748 61.300 0.018 0.000 1.445 185 I CB -0.047 37.963 38.000 0.016 0.000 1.086 185 I HN 0.142 nan 8.210 nan 0.000 0.433 186 L N 0.681 121.926 121.223 0.036 0.000 2.291 186 L HA -0.101 4.214 4.340 -0.043 0.000 0.214 186 L C 2.364 179.262 176.870 0.047 0.000 1.120 186 L CA 1.538 56.406 54.840 0.047 0.000 0.799 186 L CB -0.524 41.559 42.059 0.040 0.000 0.925 186 L HN 0.025 nan 8.230 nan 0.000 0.446 187 R N -0.384 120.136 120.500 0.033 0.000 2.100 187 R HA 0.134 4.448 4.340 -0.043 0.000 0.220 187 R C 2.161 178.478 176.300 0.029 0.000 1.091 187 R CA 1.293 57.409 56.100 0.026 0.000 0.986 187 R CB -0.603 29.707 30.300 0.017 0.000 0.888 187 R HN 0.345 nan 8.270 nan 0.000 0.444 188 A N -0.265 122.573 122.820 0.030 0.000 1.933 188 A HA -0.011 4.283 4.320 -0.043 0.000 0.218 188 A C 2.305 179.932 177.584 0.071 0.000 1.175 188 A CA 1.624 53.678 52.037 0.029 0.000 0.628 188 A CB -1.328 17.676 19.000 0.006 0.000 0.814 188 A HN 0.495 nan 8.150 nan 0.000 0.444 189 G N -0.017 108.850 108.800 0.111 0.000 2.440 189 G HA2 -0.229 3.705 3.960 -0.043 0.000 0.218 189 G HA3 -0.229 3.705 3.960 -0.043 0.000 0.218 189 G C 1.640 176.619 174.900 0.131 0.000 1.154 189 G CA 1.099 46.334 45.100 0.224 0.000 0.767 189 G HN 0.434 nan 8.290 nan 0.000 0.552 190 K N 0.471 120.906 120.400 0.058 0.000 2.002 190 K HA 0.024 4.319 4.320 -0.043 0.000 0.209 190 K C 2.449 179.017 176.600 -0.053 0.000 1.048 190 K CA 0.802 57.083 56.287 -0.009 0.000 0.930 190 K CB -0.667 31.835 32.500 0.004 0.000 0.714 190 K HN 0.385 nan 8.250 nan 0.000 0.438 191 I N 0.853 121.414 120.570 -0.015 0.000 2.335 191 I HA -0.266 3.878 4.170 -0.043 0.000 0.251 191 I C 2.063 178.173 176.117 -0.011 0.000 1.129 191 I CA 0.731 62.025 61.300 -0.011 0.000 1.402 191 I CB -0.143 37.864 38.000 0.011 0.000 1.069 191 I HN 0.007 nan 8.210 nan 0.000 0.424 192 L N 0.182 121.397 121.223 -0.013 0.000 2.127 192 L HA -0.063 4.251 4.340 -0.043 0.000 0.203 192 L C 2.558 179.262 176.870 -0.278 0.000 1.080 192 L CA 1.457 56.298 54.840 0.003 0.000 0.768 192 L CB -0.800 41.355 42.059 0.160 0.000 0.924 192 L HN 0.102 nan 8.230 nan 0.000 0.444 193 R N 0.573 120.747 120.500 -0.543 0.000 2.117 193 R HA -0.188 4.126 4.340 -0.043 0.000 0.243 193 R C 2.190 178.218 176.300 -0.454 0.000 1.143 193 R CA 2.067 57.643 56.100 -0.873 0.000 0.968 193 R CB -0.382 29.363 30.300 -0.925 0.000 0.863 193 R HN 0.534 nan 8.270 nan 0.000 0.444 194 I N -2.296 118.118 120.570 -0.260 0.000 2.406 194 I HA 0.064 4.208 4.170 -0.043 0.000 0.249 194 I C 2.288 178.347 176.117 -0.098 0.000 1.122 194 I CA 1.261 62.471 61.300 -0.151 0.000 1.431 194 I CB -0.645 37.304 38.000 -0.085 0.000 1.087 194 I HN 0.092 nan 8.210 nan 0.000 0.424 195 A N 2.072 124.862 122.820 -0.051 0.000 1.930 195 A HA -0.036 4.259 4.320 -0.043 0.000 0.217 195 A C 2.332 179.937 177.584 0.036 0.000 1.175 195 A CA 1.492 53.585 52.037 0.094 0.000 0.627 195 A CB -0.784 18.395 19.000 0.297 0.000 0.815 195 A HN 0.495 nan 8.150 nan 0.000 0.443 196 I N -0.595 119.791 120.570 -0.306 0.000 2.286 196 I HA -0.185 3.960 4.170 -0.043 0.000 0.245 196 I C 2.222 178.154 176.117 -0.308 0.000 1.104 196 I CA 0.879 61.835 61.300 -0.573 0.000 1.397 196 I CB -0.184 37.290 38.000 -0.876 0.000 1.072 196 I HN 0.256 nan 8.210 nan 0.000 0.417 197 L N -0.361 120.712 121.223 -0.250 0.000 2.275 197 L HA -0.171 4.144 4.340 -0.043 0.000 0.215 197 L C 2.578 179.401 176.870 -0.079 0.000 1.119 197 L CA 0.888 55.630 54.840 -0.162 0.000 0.790 197 L CB -0.303 41.664 42.059 -0.153 0.000 0.919 197 L HN 0.263 nan 8.230 nan 0.000 0.443 198 S N -0.104 115.568 115.700 -0.046 0.000 2.327 198 S HA -0.081 4.363 4.470 -0.043 0.000 0.213 198 S C 2.062 176.696 174.600 0.057 0.000 1.032 198 S CA 0.688 58.895 58.200 0.011 0.000 0.960 198 S CB 0.124 63.340 63.200 0.028 0.000 0.900 198 S HN 0.239 nan 8.310 nan 0.000 0.469 199 R N 1.303 121.872 120.500 0.115 0.000 2.075 199 R HA 0.380 4.694 4.340 -0.043 0.000 0.226 199 R C 0.921 177.340 176.300 0.198 0.000 1.114 199 R CA 1.151 57.361 56.100 0.183 0.000 0.972 199 R CB -0.238 30.244 30.300 0.303 0.000 0.869 199 R HN 0.354 nan 8.270 nan 0.000 0.437 200 A N 0.324 123.221 122.820 0.129 0.000 3.248 200 A HA 0.418 4.712 4.320 -0.043 0.000 0.315 200 A C -2.119 175.353 177.584 -0.187 0.000 0.974 200 A CA -1.267 50.810 52.037 0.066 0.000 0.939 200 A CB 0.535 19.557 19.000 0.038 0.000 1.061 200 A HN -0.030 nan 8.150 nan 0.000 0.481 201 P HA -0.270 nan 4.420 nan 0.000 0.217 201 P C 1.361 178.612 177.300 -0.081 0.000 1.151 201 P CA 1.850 64.920 63.100 -0.050 0.000 0.849 201 P CB -0.153 31.566 31.700 0.031 0.000 0.787 202 H N -1.972 117.081 119.070 -0.028 0.000 2.518 202 H HA 0.035 4.566 4.556 -0.040 0.000 0.289 202 H C 1.581 176.884 175.328 -0.043 0.000 1.051 202 H CA 0.870 56.903 56.048 -0.025 0.000 1.280 202 H CB -1.205 28.555 29.762 -0.003 0.000 1.380 202 H HN 0.219 nan 8.280 nan 0.000 0.566 203 M N 0.709 119.954 119.600 -0.591 0.000 2.319 203 M HA 0.103 4.558 4.480 -0.043 0.000 0.265 203 M C 0.471 176.639 176.300 -0.220 0.000 1.068 203 M CA 0.967 56.025 55.300 -0.404 0.000 1.118 203 M CB 0.291 32.602 32.600 -0.482 0.000 1.395 203 M HN 0.082 nan 8.290 nan 0.000 0.435 204 I N 1.702 122.161 120.570 -0.185 0.000 2.354 204 I HA 0.329 4.473 4.170 -0.043 0.000 0.286 204 I C -0.143 175.916 176.117 -0.098 0.000 1.007 204 I CA -0.525 60.703 61.300 -0.120 0.000 1.167 204 I CB 0.750 38.689 38.000 -0.102 0.000 1.320 204 I HN 0.228 nan 8.210 nan 0.000 0.458 205 R N 2.916 123.352 120.500 -0.107 0.000 2.741 205 R HA 0.408 4.723 4.340 -0.043 0.000 0.276 205 R C -1.920 174.311 176.300 -0.114 0.000 1.028 205 R CA -1.059 54.988 56.100 -0.088 0.000 0.865 205 R CB 0.769 31.029 30.300 -0.066 0.000 1.268 205 R HN 0.133 nan 8.270 nan 0.000 0.475 206 D N 1.247 121.600 120.400 -0.079 0.000 2.414 206 D HA 0.240 4.855 4.640 -0.043 0.000 0.242 206 D C -0.367 175.872 176.300 -0.103 0.000 1.129 206 D CA 0.194 54.151 54.000 -0.072 0.000 0.885 206 D CB 0.696 41.476 40.800 -0.033 0.000 1.198 206 D HN 0.318 nan 8.370 nan 0.000 0.437 207 R N 1.511 121.935 120.500 -0.126 0.000 2.628 207 R HA 0.445 4.759 4.340 -0.043 0.000 0.288 207 R C -0.382 175.964 176.300 0.077 0.000 0.980 207 R CA -0.947 55.058 56.100 -0.159 0.000 0.891 207 R CB 2.160 32.085 30.300 -0.625 0.000 1.188 207 R HN 0.139 nan 8.270 nan 0.000 0.450 208 K N 2.249 122.733 120.400 0.140 0.000 2.183 208 K HA 0.194 4.488 4.320 -0.043 0.000 0.274 208 K C -0.442 176.398 176.600 0.399 0.000 1.009 208 K CA -0.308 56.127 56.287 0.248 0.000 0.888 208 K CB 1.644 34.234 32.500 0.150 0.000 1.078 208 K HN 0.620 nan 8.250 nan 0.000 0.459 209 Y N 1.896 122.393 120.300 0.329 0.000 2.763 209 Y HA 0.125 4.650 4.550 -0.042 0.000 0.230 209 Y C 0.275 176.180 175.900 0.010 0.000 1.030 209 Y CA -0.107 58.112 58.100 0.198 0.000 1.462 209 Y CB 0.980 39.594 38.460 0.257 0.000 1.299 209 Y HN 0.504 nan 8.280 nan 0.000 0.491 210 H N 1.993 121.015 119.070 -0.079 0.000 2.541 210 H HA 0.276 4.807 4.556 -0.042 0.000 0.246 210 H C -0.460 174.833 175.328 -0.058 0.000 1.341 210 H CA -0.483 55.418 56.048 -0.244 0.000 1.469 210 H CB 0.934 30.397 29.762 -0.497 0.000 1.472 210 H HN 0.573 nan 8.280 nan 0.000 0.503 211 L N 0.581 121.870 121.223 0.109 0.000 4.367 211 L HA -0.304 4.010 4.340 -0.043 0.000 0.424 211 L C 0.636 177.537 176.870 0.052 0.000 1.152 211 L CA 1.354 56.233 54.840 0.064 0.000 0.974 211 L CB -1.545 40.533 42.059 0.032 0.000 2.012 211 L HN 0.507 nan 8.230 nan 0.000 0.922 212 K N -0.852 119.601 120.400 0.087 0.000 2.426 212 K HA 0.656 4.950 4.320 -0.043 0.000 0.251 212 K C -0.431 176.182 176.600 0.021 0.000 0.941 212 K CA -0.309 55.981 56.287 0.006 0.000 0.808 212 K CB 2.194 34.681 32.500 -0.022 0.000 1.265 212 K HN -0.067 nan 8.250 nan 0.000 0.432 213 T N 2.501 116.982 114.554 -0.123 0.000 2.786 213 T HA 0.440 4.764 4.350 -0.043 0.000 0.283 213 T C -1.504 173.082 174.700 -0.191 0.000 0.992 213 T CA -0.455 61.615 62.100 -0.049 0.000 0.954 213 T CB 0.125 68.981 68.868 -0.020 0.000 0.934 213 T HN 0.362 nan 8.240 nan 0.000 0.440 214 Y N 3.709 124.028 120.300 0.033 0.000 2.341 214 Y HA 0.472 4.995 4.550 -0.045 0.000 0.340 214 Y C 0.883 176.732 175.900 -0.084 0.000 0.997 214 Y CA -1.090 57.008 58.100 -0.004 0.000 1.149 214 Y CB 0.829 39.328 38.460 0.065 0.000 1.171 214 Y HN 0.569 nan 8.280 nan 0.000 0.494 215 R N 2.904 123.426 120.500 0.037 0.000 2.441 215 R HA 0.109 4.423 4.340 -0.043 0.000 0.284 215 R C -0.082 176.207 176.300 -0.018 0.000 1.070 215 R CA -0.369 55.728 56.100 -0.006 0.000 1.047 215 R CB 0.507 30.800 30.300 -0.012 0.000 1.016 215 R HN 0.711 nan 8.270 nan 0.000 0.477 216 Q N 1.121 120.898 119.800 -0.038 0.000 2.402 216 Q HA -0.229 4.085 4.340 -0.043 0.000 0.356 216 Q C -0.318 175.658 176.000 -0.040 0.000 1.344 216 Q CA 1.250 57.029 55.803 -0.040 0.000 1.062 216 Q CB -1.972 26.757 28.738 -0.014 0.000 1.268 216 Q HN 0.704 nan 8.270 nan 0.000 0.383 217 C N -3.011 116.226 119.300 -0.106 0.000 2.668 217 C HA 0.877 5.311 4.460 -0.043 0.000 0.355 217 C C 0.855 175.744 174.990 -0.169 0.000 1.277 217 C CA -1.040 57.907 59.018 -0.119 0.000 1.787 217 C CB 1.793 29.441 27.740 -0.154 0.000 2.233 217 C HN 0.602 nan 8.230 nan 0.000 0.495 218 C N -0.001 119.224 119.300 -0.125 0.000 2.630 218 C HA 0.850 5.284 4.460 -0.043 0.000 0.346 218 C C -0.197 174.738 174.990 -0.092 0.000 1.245 218 C CA -0.401 58.547 59.018 -0.117 0.000 1.804 218 C CB 1.412 29.108 27.740 -0.073 0.000 2.279 218 C HN 0.809 nan 8.230 nan 0.000 0.498 219 V N 1.737 121.611 119.914 -0.067 0.000 2.417 219 V HA 0.471 4.565 4.120 -0.043 0.000 0.291 219 V C 1.265 177.383 176.094 0.041 0.000 1.024 219 V CA 0.461 62.749 62.300 -0.021 0.000 0.861 219 V CB 1.023 32.816 31.823 -0.050 0.000 0.985 219 V HN 1.187 nan 8.190 nan 0.000 0.436 220 G N 3.698 112.554 108.800 0.093 0.000 2.719 220 G HA2 -0.356 3.578 3.960 -0.043 0.000 0.219 220 G HA3 -0.356 3.578 3.960 -0.043 0.000 0.219 220 G C 1.637 176.546 174.900 0.015 0.000 1.234 220 G CA 2.070 47.173 45.100 0.003 0.000 0.788 220 G HN 0.875 nan 8.290 nan 0.000 0.619 221 T N -1.119 113.450 114.554 0.025 0.000 2.778 221 T HA -0.140 4.184 4.350 -0.043 0.000 0.269 221 T C 2.050 176.827 174.700 0.128 0.000 1.050 221 T CA 1.959 64.109 62.100 0.083 0.000 1.137 221 T CB -0.254 68.671 68.868 0.095 0.000 0.860 221 T HN 0.529 nan 8.240 nan 0.000 0.468 222 E N 0.450 120.717 120.200 0.111 0.000 2.216 222 E HA 0.072 4.397 4.350 -0.043 0.000 0.192 222 E C 2.073 178.774 176.600 0.168 0.000 0.988 222 E CA 0.278 56.759 56.400 0.136 0.000 0.834 222 E CB -0.219 29.539 29.700 0.097 0.000 0.772 222 E HN 0.555 nan 8.360 nan 0.000 0.479 223 L N -0.246 121.018 121.223 0.068 0.000 2.072 223 L HA -0.138 4.176 4.340 -0.043 0.000 0.205 223 L C 2.379 179.524 176.870 0.458 0.000 1.079 223 L CA 0.562 55.399 54.840 -0.005 0.000 0.752 223 L CB -0.285 41.273 42.059 -0.835 0.000 0.906 223 L HN 0.078 nan 8.230 nan 0.000 0.436 224 V N -0.108 120.039 119.914 0.389 0.000 2.255 224 V HA -0.320 3.775 4.120 -0.043 0.000 0.247 224 V C 2.186 178.506 176.094 0.375 0.000 1.051 224 V CA 1.983 64.578 62.300 0.491 0.000 1.018 224 V CB -0.517 31.513 31.823 0.346 0.000 0.641 224 V HN 0.437 nan 8.190 nan 0.000 0.445 225 D N -1.240 119.335 120.400 0.293 0.000 2.106 225 D HA -0.258 4.356 4.640 -0.043 0.000 0.191 225 D C 1.706 178.174 176.300 0.280 0.000 0.997 225 D CA 1.843 55.987 54.000 0.240 0.000 0.834 225 D CB -0.370 40.560 40.800 0.217 0.000 0.956 225 D HN 0.654 nan 8.370 nan 0.000 0.448 226 W N 1.076 122.483 121.300 0.178 0.000 2.358 226 W HA -0.154 4.486 4.660 -0.034 0.000 0.303 226 W C 2.505 179.132 176.519 0.180 0.000 1.208 226 W CA 1.657 59.106 57.345 0.173 0.000 1.274 226 W CB -0.396 29.174 29.460 0.184 0.000 1.138 226 W HN -0.069 nan 8.180 nan 0.000 0.515 227 M N 0.060 119.926 119.600 0.442 0.000 2.080 227 M HA -0.233 4.222 4.480 -0.043 0.000 0.260 227 M C 1.946 178.185 176.300 -0.102 0.000 1.068 227 M CA 2.298 57.664 55.300 0.112 0.000 1.109 227 M CB -0.514 32.218 32.600 0.220 0.000 1.342 227 M HN 0.079 nan 8.290 nan 0.000 0.405 228 I N 0.404 120.981 120.570 0.011 0.000 2.163 228 I HA -0.345 3.800 4.170 -0.043 0.000 0.243 228 I C 2.677 178.728 176.117 -0.109 0.000 1.085 228 I CA 1.973 63.254 61.300 -0.032 0.000 1.347 228 I CB -0.832 37.186 38.000 0.030 0.000 1.044 228 I HN 0.555 nan 8.210 nan 0.000 0.408 229 Q N 0.547 120.270 119.800 -0.128 0.000 2.230 229 Q HA -0.139 4.176 4.340 -0.043 0.000 0.202 229 Q C 1.370 177.216 176.000 -0.258 0.000 0.963 229 Q CA 0.587 56.296 55.803 -0.157 0.000 0.866 229 Q CB -0.064 28.614 28.738 -0.100 0.000 0.931 229 Q HN 0.453 nan 8.270 nan 0.000 0.452 230 Q N 1.614 121.146 119.800 -0.447 0.000 2.713 230 Q HA 0.071 4.386 4.340 -0.043 0.000 0.200 230 Q C 0.123 175.955 176.000 -0.281 0.000 1.194 230 Q CA 0.786 56.294 55.803 -0.491 0.000 1.240 230 Q CB -0.597 27.650 28.738 -0.819 0.000 1.902 230 Q HN 0.225 nan 8.270 nan 0.000 0.655 231 T N 1.054 115.464 114.554 -0.239 0.000 2.930 231 T HA 0.152 4.476 4.350 -0.043 0.000 0.306 231 T C 0.227 174.848 174.700 -0.132 0.000 1.045 231 T CA 0.393 62.404 62.100 -0.149 0.000 1.134 231 T CB 0.346 69.148 68.868 -0.110 0.000 0.961 231 T HN 0.605 nan 8.240 nan 0.000 0.545 232 S N 0.797 116.437 115.700 -0.100 0.000 3.312 232 S HA -0.201 4.243 4.470 -0.043 0.000 0.667 232 S C 1.516 176.042 174.600 -0.124 0.000 0.777 232 S CA 0.085 58.234 58.200 -0.084 0.000 1.365 232 S CB -1.508 61.675 63.200 -0.028 0.000 1.146 232 S HN 1.411 nan 8.310 nan 0.000 0.726 233 C N 3.989 123.183 119.300 -0.176 0.000 2.390 233 C HA -0.132 4.302 4.460 -0.043 0.000 0.296 233 C C 2.214 177.115 174.990 -0.147 0.000 1.255 233 C CA 0.719 59.613 59.018 -0.207 0.000 1.854 233 C CB -2.327 25.240 27.740 -0.288 0.000 2.039 233 C HN 1.925 nan 8.230 nan 0.000 0.525 234 V N -0.996 118.890 119.914 -0.046 0.000 1.878 234 V HA -0.443 3.651 4.120 -0.043 0.000 0.079 234 V C 1.264 177.541 176.094 0.305 0.000 0.474 234 V CA 2.623 65.013 62.300 0.151 0.000 1.423 234 V CB -2.553 29.286 31.823 0.027 0.000 1.673 234 V HN 0.915 nan 8.190 nan 0.000 0.860 235 H N -0.810 118.255 119.070 -0.008 0.000 4.807 235 H HA -0.200 4.330 4.556 -0.043 0.000 0.103 235 H C 0.723 176.063 175.328 0.020 0.000 0.622 235 H CA 2.324 58.375 56.048 0.006 0.000 1.203 235 H CB -1.532 28.235 29.762 0.007 0.000 0.637 235 H HN 1.672 nan 8.280 nan 0.000 0.601 236 S N -1.587 114.197 115.700 0.140 0.000 2.587 236 S HA 0.602 5.047 4.470 -0.043 0.000 0.269 236 S C 0.526 175.193 174.600 0.111 0.000 1.154 236 S CA -0.575 57.691 58.200 0.112 0.000 0.824 236 S CB 2.416 65.683 63.200 0.112 0.000 1.118 236 S HN 0.245 nan 8.310 nan 0.000 0.462 237 R N 0.465 121.033 120.500 0.114 0.000 2.073 237 R HA 0.004 4.318 4.340 -0.043 0.000 0.229 237 R C 2.431 178.827 176.300 0.159 0.000 1.120 237 R CA 1.863 58.047 56.100 0.139 0.000 0.967 237 R CB -1.005 29.370 30.300 0.125 0.000 0.862 237 R HN 0.935 nan 8.270 nan 0.000 0.436 238 T N -0.556 114.092 114.554 0.158 0.000 2.665 238 T HA -0.309 4.015 4.350 -0.043 0.000 0.268 238 T C 1.998 176.827 174.700 0.215 0.000 1.035 238 T CA 1.549 63.784 62.100 0.225 0.000 1.151 238 T CB -0.370 68.623 68.868 0.208 0.000 0.862 238 T HN 0.285 nan 8.240 nan 0.000 0.438 239 Q N 1.320 121.211 119.800 0.152 0.000 2.096 239 Q HA -0.113 4.202 4.340 -0.043 0.000 0.204 239 Q C 2.585 178.600 176.000 0.026 0.000 0.982 239 Q CA 1.686 57.548 55.803 0.098 0.000 0.850 239 Q CB -0.625 28.157 28.738 0.073 0.000 0.901 239 Q HN 0.713 nan 8.270 nan 0.000 0.422 240 A N -0.107 122.749 122.820 0.060 0.000 1.908 240 A HA -0.153 4.141 4.320 -0.043 0.000 0.218 240 A C 2.221 179.860 177.584 0.091 0.000 1.181 240 A CA 1.593 53.660 52.037 0.049 0.000 0.627 240 A CB -0.805 18.310 19.000 0.192 0.000 0.818 240 A HN 0.320 nan 8.150 nan 0.000 0.445 241 V N -0.080 119.926 119.914 0.153 0.000 2.332 241 V HA -0.213 3.882 4.120 -0.043 0.000 0.248 241 V C 2.818 178.810 176.094 -0.170 0.000 1.055 241 V CA 2.059 64.469 62.300 0.183 0.000 1.038 241 V CB -1.444 30.456 31.823 0.127 0.000 0.651 241 V HN 0.626 nan 8.190 nan 0.000 0.450 242 G N -0.741 107.765 108.800 -0.488 0.000 2.418 242 G HA2 -0.271 3.663 3.960 -0.043 0.000 0.217 242 G HA3 -0.271 3.663 3.960 -0.043 0.000 0.217 242 G C 1.606 176.362 174.900 -0.239 0.000 1.158 242 G CA 1.121 45.928 45.100 -0.489 0.000 0.771 242 G HN 0.450 nan 8.290 nan 0.000 0.545 243 M N -1.064 118.394 119.600 -0.238 0.000 2.159 243 M HA 0.016 4.471 4.480 -0.043 0.000 0.263 243 M C 2.376 178.445 176.300 -0.386 0.000 1.063 243 M CA 1.147 56.265 55.300 -0.302 0.000 1.110 243 M CB -0.267 32.113 32.600 -0.367 0.000 1.374 243 M HN 0.399 nan 8.290 nan 0.000 0.411 244 W N 0.365 121.408 121.300 -0.429 0.000 2.418 244 W HA -0.156 4.472 4.660 -0.054 0.000 0.292 244 W C 2.672 178.831 176.519 -0.599 0.000 1.213 244 W CA 0.620 57.534 57.345 -0.718 0.000 1.283 244 W CB -0.243 28.231 29.460 -1.642 0.000 1.119 244 W HN 0.233 nan 8.180 nan 0.000 0.542 245 Q N 0.808 120.486 119.800 -0.203 0.000 2.135 245 Q HA -0.188 4.126 4.340 -0.043 0.000 0.204 245 Q C 1.881 177.844 176.000 -0.061 0.000 0.981 245 Q CA 2.104 57.863 55.803 -0.073 0.000 0.856 245 Q CB -0.785 27.932 28.738 -0.036 0.000 0.902 245 Q HN 0.149 nan 8.270 nan 0.000 0.425 246 V N 0.380 120.240 119.914 -0.089 0.000 2.380 246 V HA -0.293 3.801 4.120 -0.043 0.000 0.251 246 V C 2.197 178.269 176.094 -0.037 0.000 1.063 246 V CA 1.939 64.202 62.300 -0.061 0.000 1.055 246 V CB -0.518 31.254 31.823 -0.085 0.000 0.657 246 V HN 0.414 nan 8.190 nan 0.000 0.455 247 L N -1.310 119.886 121.223 -0.046 0.000 2.162 247 L HA -0.042 4.272 4.340 -0.043 0.000 0.205 247 L C 2.315 179.180 176.870 -0.008 0.000 1.086 247 L CA 1.085 55.920 54.840 -0.009 0.000 0.778 247 L CB -0.419 41.657 42.059 0.029 0.000 0.928 247 L HN 0.310 nan 8.230 nan 0.000 0.446 248 L N 0.566 121.772 121.223 -0.028 0.000 2.217 248 L HA -0.184 4.130 4.340 -0.043 0.000 0.211 248 L C 2.598 179.497 176.870 0.049 0.000 1.107 248 L CA 1.288 56.136 54.840 0.012 0.000 0.783 248 L CB -0.097 41.980 42.059 0.030 0.000 0.919 248 L HN 0.370 nan 8.230 nan 0.000 0.442 249 E N -1.587 118.636 120.200 0.039 0.000 2.216 249 E HA -0.237 4.087 4.350 -0.043 0.000 0.192 249 E C 1.324 177.954 176.600 0.050 0.000 0.988 249 E CA 1.018 57.448 56.400 0.050 0.000 0.834 249 E CB -0.279 29.446 29.700 0.042 0.000 0.772 249 E HN 0.327 nan 8.360 nan 0.000 0.479 250 D N -0.002 120.422 120.400 0.039 0.000 2.340 250 D HA 0.053 4.667 4.640 -0.043 0.000 0.220 250 D C 1.132 177.458 176.300 0.044 0.000 1.039 250 D CA 0.839 54.863 54.000 0.041 0.000 0.866 250 D CB 0.253 41.073 40.800 0.032 0.000 0.913 250 D HN 0.395 nan 8.370 nan 0.000 0.523 251 G N 0.229 109.057 108.800 0.047 0.000 2.159 251 G HA2 -0.329 3.606 3.960 -0.043 0.000 0.256 251 G HA3 -0.329 3.606 3.960 -0.043 0.000 0.256 251 G C 1.295 176.223 174.900 0.048 0.000 0.977 251 G CA 0.827 45.957 45.100 0.050 0.000 0.652 251 G HN 0.603 nan 8.290 nan 0.000 0.531 252 V N -2.695 117.246 119.914 0.045 0.000 2.788 252 V HA 0.601 4.696 4.120 -0.043 0.000 0.251 252 V C 1.003 177.112 176.094 0.026 0.000 1.068 252 V CA 1.493 63.832 62.300 0.064 0.000 1.090 252 V CB 0.213 32.092 31.823 0.093 0.000 0.710 252 V HN 0.817 nan 8.190 nan 0.000 0.467 253 L N 2.597 123.795 121.223 -0.043 0.000 2.372 253 L HA 0.666 4.981 4.340 -0.043 0.000 0.274 253 L C -1.169 175.686 176.870 -0.024 0.000 0.988 253 L CA -0.374 54.359 54.840 -0.179 0.000 0.833 253 L CB 1.515 43.384 42.059 -0.317 0.000 1.236 253 L HN 0.252 nan 8.230 nan 0.000 0.410 254 N N 2.305 121.026 118.700 0.036 0.000 2.269 254 N HA 0.235 4.949 4.740 -0.043 0.000 0.304 254 N C -1.199 174.455 175.510 0.239 0.000 1.072 254 N CA -0.718 52.421 53.050 0.148 0.000 0.802 254 N CB 1.653 40.194 38.487 0.091 0.000 1.348 254 N HN 0.647 nan 8.380 nan 0.000 0.484 255 H N 0.811 120.015 119.070 0.222 0.000 2.964 255 H HA -0.006 4.525 4.556 -0.042 0.000 0.328 255 H C 1.346 176.633 175.328 -0.068 0.000 1.030 255 H CA 0.398 56.438 56.048 -0.014 0.000 1.445 255 H CB 0.757 30.509 29.762 -0.018 0.000 1.449 255 H HN 0.316 nan 8.280 nan 0.000 0.581 256 V N 4.226 123.718 119.914 -0.703 0.000 2.511 256 V HA -0.285 3.809 4.120 -0.043 0.000 0.257 256 V C 0.952 176.900 176.094 -0.242 0.000 1.088 256 V CA 2.747 64.818 62.300 -0.381 0.000 1.098 256 V CB -0.189 31.450 31.823 -0.307 0.000 0.674 256 V HN 0.863 nan 8.190 nan 0.000 0.470 257 D N -1.668 118.521 120.400 -0.351 0.000 2.943 257 D HA 0.060 4.675 4.640 -0.043 0.000 0.282 257 D C 1.852 178.233 176.300 0.136 0.000 1.148 257 D CA 1.305 55.319 54.000 0.024 0.000 1.006 257 D CB 0.334 41.214 40.800 0.134 0.000 1.168 257 D HN 0.751 nan 8.370 nan 0.000 0.450 258 Q N -0.553 119.418 119.800 0.285 0.000 1.374 258 Q HA 0.057 4.372 4.340 -0.043 0.000 0.145 258 Q C -0.533 175.569 176.000 0.170 0.000 0.627 258 Q CA -0.171 55.740 55.803 0.180 0.000 0.641 258 Q CB 0.149 28.956 28.738 0.114 0.000 1.126 258 Q HN -0.074 nan 8.270 nan 0.000 0.343 259 E N 2.190 122.475 120.200 0.142 0.000 2.975 259 E HA -0.166 4.158 4.350 -0.043 0.000 0.269 259 E C 0.320 176.999 176.600 0.132 0.000 0.905 259 E CA 0.844 57.261 56.400 0.028 0.000 0.967 259 E CB 0.552 30.089 29.700 -0.272 0.000 0.925 259 E HN 0.338 nan 8.360 nan 0.000 0.507 260 R N 2.274 122.834 120.500 0.101 0.000 2.240 260 R HA 0.003 4.317 4.340 -0.043 0.000 0.203 260 R C 0.606 177.011 176.300 0.176 0.000 1.011 260 R CA 0.944 57.103 56.100 0.097 0.000 1.007 260 R CB -0.555 29.752 30.300 0.011 0.000 0.911 260 R HN 0.662 nan 8.270 nan 0.000 0.468 261 H N -2.809 116.278 119.070 0.029 0.000 2.572 261 H HA 0.460 4.990 4.556 -0.043 0.000 0.359 261 H C -1.337 174.037 175.328 0.076 0.000 1.134 261 H CA -1.584 54.491 56.048 0.045 0.000 1.187 261 H CB 1.275 31.044 29.762 0.011 0.000 1.597 261 H HN -0.066 nan 8.280 nan 0.000 0.524 262 F N 2.806 122.716 119.950 -0.067 0.000 2.456 262 F HA 0.205 4.707 4.527 -0.042 0.000 0.358 262 F C -0.482 175.171 175.800 -0.245 0.000 1.095 262 F CA 0.015 57.873 58.000 -0.237 0.000 1.216 262 F CB 0.953 39.775 39.000 -0.297 0.000 1.125 262 F HN 0.626 nan 8.300 nan 0.000 0.549 263 Q N 4.118 123.341 119.800 -0.961 0.000 2.353 263 Q HA 0.148 4.463 4.340 -0.043 0.000 0.268 263 Q C -1.175 174.365 176.000 -0.765 0.000 1.045 263 Q CA -0.982 54.407 55.803 -0.690 0.000 0.811 263 Q CB 1.949 30.393 28.738 -0.489 0.000 1.305 263 Q HN 0.528 nan 8.270 nan 0.000 0.447 264 D N 2.709 122.875 120.400 -0.391 0.000 2.671 264 D HA 0.100 4.714 4.640 -0.043 0.000 0.228 264 D C -0.731 175.489 176.300 -0.134 0.000 1.102 264 D CA 0.496 54.375 54.000 -0.201 0.000 1.044 264 D CB -0.086 40.706 40.800 -0.014 0.000 1.113 264 D HN 0.304 nan 8.370 nan 0.000 0.480 265 K N 0.301 120.596 120.400 -0.175 0.000 2.250 265 K HA 0.189 4.483 4.320 -0.043 0.000 0.261 265 K C -1.004 175.569 176.600 -0.044 0.000 1.047 265 K CA -1.053 55.183 56.287 -0.084 0.000 0.884 265 K CB 0.707 33.136 32.500 -0.118 0.000 1.476 265 K HN -0.071 nan 8.250 nan 0.000 0.445 266 Y N 2.245 122.457 120.300 -0.147 0.000 2.570 266 Y HA 0.267 4.792 4.550 -0.041 0.000 0.336 266 Y C -1.367 174.323 175.900 -0.350 0.000 1.284 266 Y CA -0.349 57.653 58.100 -0.163 0.000 1.761 266 Y CB -0.250 38.124 38.460 -0.143 0.000 1.724 266 Y HN 0.185 nan 8.280 nan 0.000 0.455 267 L N 4.256 125.173 121.223 -0.511 0.000 2.388 267 L HA 0.483 4.797 4.340 -0.043 0.000 0.264 267 L C -1.236 175.233 176.870 -0.667 0.000 0.998 267 L CA -1.165 53.248 54.840 -0.713 0.000 0.817 267 L CB 1.378 43.142 42.059 -0.493 0.000 1.338 267 L HN 0.099 nan 8.230 nan 0.000 0.414 268 F N 2.191 121.612 119.950 -0.882 0.000 2.404 268 F HA 0.608 5.112 4.527 -0.039 0.000 0.339 268 F C -0.261 174.967 175.800 -0.953 0.000 1.105 268 F CA -1.124 56.397 58.000 -0.798 0.000 1.087 268 F CB 0.604 39.177 39.000 -0.712 0.000 1.143 268 F HN 0.214 nan 8.300 nan 0.000 0.491 269 Y N 0.787 121.042 120.300 -0.075 0.000 2.570 269 Y HA 0.706 5.228 4.550 -0.046 0.000 0.345 269 Y C -0.145 175.650 175.900 -0.174 0.000 1.014 269 Y CA -1.286 56.736 58.100 -0.129 0.000 1.063 269 Y CB 2.299 40.675 38.460 -0.141 0.000 1.272 269 Y HN 0.529 nan 8.280 nan 0.000 0.477 270 R N 1.175 121.657 120.500 -0.029 0.000 2.651 270 R HA 0.576 4.891 4.340 -0.043 0.000 0.278 270 R C -1.902 174.336 176.300 -0.104 0.000 1.010 270 R CA -0.585 55.488 56.100 -0.045 0.000 0.896 270 R CB 1.196 31.500 30.300 0.007 0.000 1.211 270 R HN 0.565 nan 8.270 nan 0.000 0.456 271 F N 2.952 122.906 119.950 0.007 0.000 2.380 271 F HA 0.149 4.673 4.527 -0.004 0.000 0.325 271 F C 1.465 177.274 175.800 0.015 0.000 1.136 271 F CA -0.467 57.541 58.000 0.012 0.000 1.171 271 F CB 0.579 39.573 39.000 -0.009 0.000 1.230 271 F HN 0.481 nan 8.300 nan 0.000 0.554 272 L N 1.363 122.714 121.223 0.214 0.000 1.970 272 L HA -0.233 4.081 4.340 -0.043 0.000 0.212 272 L C 1.972 178.905 176.870 0.104 0.000 1.071 272 L CA 1.828 56.743 54.840 0.125 0.000 0.751 272 L CB -0.849 41.274 42.059 0.108 0.000 0.889 272 L HN 0.562 nan 8.230 nan 0.000 0.432 273 D N -0.258 120.204 120.400 0.104 0.000 2.280 273 D HA -0.205 4.409 4.640 -0.043 0.000 0.206 273 D C 0.994 177.322 176.300 0.046 0.000 0.988 273 D CA 1.358 55.391 54.000 0.056 0.000 0.886 273 D CB -0.146 40.668 40.800 0.023 0.000 0.914 273 D HN 0.509 nan 8.370 nan 0.000 0.473 274 D N 0.235 120.677 120.400 0.071 0.000 2.358 274 D HA -0.012 4.603 4.640 -0.043 0.000 0.224 274 D C 1.333 177.658 176.300 0.042 0.000 1.123 274 D CA 0.035 54.065 54.000 0.050 0.000 0.833 274 D CB 0.478 41.317 40.800 0.066 0.000 0.946 274 D HN 0.082 nan 8.370 nan 0.000 0.505 275 E N 0.521 120.747 120.200 0.044 0.000 2.274 275 E HA -0.056 4.269 4.350 -0.043 0.000 0.194 275 E C 0.708 177.321 176.600 0.022 0.000 0.996 275 E CA 0.623 57.044 56.400 0.034 0.000 0.840 275 E CB 0.224 29.947 29.700 0.037 0.000 0.772 275 E HN -0.033 nan 8.360 nan 0.000 0.491 276 R N 0.190 120.701 120.500 0.018 0.000 2.514 276 R HA 0.185 4.500 4.340 -0.043 0.000 0.301 276 R C 0.487 176.790 176.300 0.006 0.000 0.962 276 R CA -0.185 55.922 56.100 0.011 0.000 0.882 276 R CB 0.507 30.814 30.300 0.011 0.000 1.143 276 R HN -0.078 nan 8.270 nan 0.000 0.452 277 E N 1.340 121.542 120.200 0.002 0.000 2.164 277 E HA -0.258 4.066 4.350 -0.043 0.000 0.233 277 E C -0.337 176.262 176.600 -0.002 0.000 1.073 277 E CA 1.985 58.384 56.400 -0.002 0.000 0.941 277 E CB -0.113 29.585 29.700 -0.003 0.000 0.820 277 E HN 0.604 nan 8.360 nan 0.000 0.486 278 D N -0.394 120.005 120.400 -0.002 0.000 2.256 278 D HA 0.484 5.098 4.640 -0.043 0.000 0.250 278 D C -0.852 175.446 176.300 -0.002 0.000 1.093 278 D CA 0.140 54.139 54.000 -0.003 0.000 0.882 278 D CB 1.578 42.377 40.800 -0.002 0.000 1.185 278 D HN 0.242 nan 8.370 nan 0.000 0.437 279 A N 2.541 125.358 122.820 -0.005 0.000 2.488 279 A HA 0.626 4.920 4.320 -0.043 0.000 0.298 279 A C -2.494 175.083 177.584 -0.011 0.000 1.044 279 A CA -1.204 50.829 52.037 -0.006 0.000 0.693 279 A CB 0.672 19.668 19.000 -0.007 0.000 1.272 279 A HN 0.361 nan 8.150 nan 0.000 0.402 280 P HA 0.448 nan 4.420 nan 0.000 0.270 280 P C -0.871 176.417 177.300 -0.019 0.000 1.227 280 P CA -0.195 62.898 63.100 -0.012 0.000 0.788 280 P CB 0.348 32.042 31.700 -0.010 0.000 0.926 281 L N 2.012 123.224 121.223 -0.019 0.000 2.334 281 L HA 0.364 4.679 4.340 -0.043 0.000 0.276 281 L C -2.155 174.700 176.870 -0.024 0.000 1.014 281 L CA -2.323 52.503 54.840 -0.024 0.000 0.815 281 L CB 1.520 43.567 42.059 -0.020 0.000 1.268 281 L HN 0.202 nan 8.230 nan 0.000 0.428 282 P HA -0.038 nan 4.420 nan 0.000 0.248 282 P C -0.468 176.822 177.300 -0.018 0.000 1.254 282 P CA 0.225 63.308 63.100 -0.028 0.000 1.252 282 P CB -0.298 31.380 31.700 -0.037 0.000 1.465 283 T N 3.314 117.860 114.554 -0.014 0.000 3.121 283 T HA -0.016 4.309 4.350 -0.043 0.000 0.256 283 T C 1.222 175.918 174.700 -0.007 0.000 0.942 283 T CA 0.095 62.190 62.100 -0.009 0.000 1.158 283 T CB -0.382 68.482 68.868 -0.007 0.000 0.963 283 T HN 0.353 nan 8.240 nan 0.000 0.660 284 E N 1.721 121.918 120.200 -0.006 0.000 3.976 284 E HA -0.368 3.956 4.350 -0.043 0.000 0.203 284 E C 1.641 178.240 176.600 -0.002 0.000 1.242 284 E CA 2.485 58.883 56.400 -0.003 0.000 2.105 284 E CB -0.884 28.815 29.700 -0.001 0.000 1.885 284 E HN 0.684 nan 8.360 nan 0.000 0.268 285 E N 0.401 120.600 120.200 -0.002 0.000 2.149 285 E HA -0.277 4.048 4.350 -0.043 0.000 0.215 285 E C 1.992 178.590 176.600 -0.002 0.000 1.055 285 E CA 2.204 58.603 56.400 -0.002 0.000 0.870 285 E CB -0.299 29.400 29.700 -0.002 0.000 0.764 285 E HN 0.530 nan 8.360 nan 0.000 0.463 286 E N 0.061 120.258 120.200 -0.005 0.000 2.031 286 E HA -0.152 4.172 4.350 -0.043 0.000 0.193 286 E C 1.947 178.544 176.600 -0.005 0.000 0.994 286 E CA 1.195 57.591 56.400 -0.007 0.000 0.800 286 E CB -0.035 29.657 29.700 -0.013 0.000 0.752 286 E HN 0.029 nan 8.360 nan 0.000 0.447 287 K N 0.863 121.260 120.400 -0.005 0.000 2.074 287 K HA -0.165 4.129 4.320 -0.043 0.000 0.209 287 K C 1.978 178.581 176.600 0.006 0.000 1.048 287 K CA 0.958 57.245 56.287 0.000 0.000 0.926 287 K CB -0.186 32.315 32.500 0.001 0.000 0.713 287 K HN -0.040 nan 8.250 nan 0.000 0.444 288 K N 1.472 121.875 120.400 0.004 0.000 2.097 288 K HA -0.140 4.155 4.320 -0.043 0.000 0.205 288 K C 1.978 178.581 176.600 0.005 0.000 1.050 288 K CA 1.206 57.496 56.287 0.005 0.000 0.938 288 K CB -0.001 32.500 32.500 0.003 0.000 0.718 288 K HN 0.307 nan 8.250 nan 0.000 0.442 289 E N -0.181 120.021 120.200 0.003 0.000 2.028 289 E HA -0.182 4.143 4.350 -0.043 0.000 0.191 289 E C 2.237 178.841 176.600 0.005 0.000 0.988 289 E CA 1.383 57.785 56.400 0.003 0.000 0.799 289 E CB -0.247 29.453 29.700 0.001 0.000 0.755 289 E HN 0.332 nan 8.360 nan 0.000 0.447 290 C N 1.105 120.408 119.300 0.006 0.000 2.393 290 C HA -0.199 4.235 4.460 -0.043 0.000 0.276 290 C C 2.430 177.432 174.990 0.020 0.000 1.215 290 C CA 1.739 60.765 59.018 0.013 0.000 1.743 290 C CB -1.163 26.584 27.740 0.013 0.000 2.044 290 C HN 0.672 nan 8.230 nan 0.000 0.464 291 D N 0.094 120.505 120.400 0.019 0.000 2.205 291 D HA -0.189 4.426 4.640 -0.043 0.000 0.190 291 D C 2.213 178.520 176.300 0.012 0.000 1.002 291 D CA 2.274 56.285 54.000 0.019 0.000 0.848 291 D CB -0.265 40.543 40.800 0.015 0.000 0.975 291 D HN 0.571 nan 8.370 nan 0.000 0.449 292 E N 0.160 120.364 120.200 0.007 0.000 2.031 292 E HA -0.155 4.170 4.350 -0.043 0.000 0.193 292 E C 0.904 177.505 176.600 0.002 0.000 0.994 292 E CA 0.649 57.050 56.400 0.003 0.000 0.800 292 E CB -0.382 29.320 29.700 0.002 0.000 0.752 292 E HN 0.541 nan 8.360 nan 0.000 0.447 293 E N 0.702 120.904 120.200 0.004 0.000 1.979 293 E HA 0.079 4.403 4.350 -0.043 0.000 0.285 293 E C 0.502 177.106 176.600 0.006 0.000 1.188 293 E CA -0.094 56.308 56.400 0.003 0.000 1.214 293 E CB -0.071 29.631 29.700 0.003 0.000 1.210 293 E HN 0.020 nan 8.360 nan 0.000 0.477 294 L N 2.650 123.876 121.223 0.005 0.000 2.627 294 L HA 0.118 4.433 4.340 -0.043 0.000 0.253 294 L C 1.733 178.597 176.870 -0.010 0.000 1.042 294 L CA 0.393 55.240 54.840 0.010 0.000 1.110 294 L CB -0.050 42.027 42.059 0.030 0.000 2.151 294 L HN 0.274 nan 8.230 nan 0.000 0.539 295 Q N 0.763 120.553 119.800 -0.016 0.000 2.014 295 Q HA -0.220 4.094 4.340 -0.043 0.000 0.207 295 Q C 1.539 177.521 176.000 -0.030 0.000 0.993 295 Q CA 2.774 58.560 55.803 -0.029 0.000 0.850 295 Q CB -0.341 28.383 28.738 -0.023 0.000 0.916 295 Q HN 0.611 nan 8.270 nan 0.000 0.417 296 D N -0.959 119.428 120.400 -0.021 0.000 2.144 296 D HA -0.123 4.491 4.640 -0.043 0.000 0.199 296 D C 1.750 178.033 176.300 -0.028 0.000 0.984 296 D CA 1.736 55.723 54.000 -0.021 0.000 0.834 296 D CB -0.297 40.495 40.800 -0.014 0.000 0.955 296 D HN 0.365 nan 8.370 nan 0.000 0.465 297 T N 1.360 115.898 114.554 -0.027 0.000 2.684 297 T HA -0.156 4.168 4.350 -0.043 0.000 0.267 297 T C 2.026 176.689 174.700 -0.061 0.000 1.036 297 T CA 0.976 63.055 62.100 -0.034 0.000 1.148 297 T CB -0.060 68.796 68.868 -0.020 0.000 0.863 297 T HN 0.096 nan 8.240 nan 0.000 0.436 298 M N 0.388 119.947 119.600 -0.069 0.000 2.117 298 M HA 0.055 4.510 4.480 -0.043 0.000 0.262 298 M C 2.354 178.602 176.300 -0.087 0.000 1.065 298 M CA 1.068 56.307 55.300 -0.102 0.000 1.114 298 M CB -1.327 31.210 32.600 -0.105 0.000 1.361 298 M HN 0.205 nan 8.290 nan 0.000 0.408 299 L N 0.575 121.763 121.223 -0.060 0.000 2.083 299 L HA -0.163 4.152 4.340 -0.043 0.000 0.209 299 L C 2.278 179.120 176.870 -0.048 0.000 1.083 299 L CA 1.333 56.145 54.840 -0.046 0.000 0.752 299 L CB -0.945 41.096 42.059 -0.031 0.000 0.899 299 L HN 0.208 nan 8.230 nan 0.000 0.433 300 L N -1.346 119.848 121.223 -0.049 0.000 2.005 300 L HA -0.173 4.141 4.340 -0.043 0.000 0.207 300 L C 2.172 179.006 176.870 -0.061 0.000 1.072 300 L CA 1.735 56.548 54.840 -0.045 0.000 0.744 300 L CB -0.696 41.340 42.059 -0.038 0.000 0.895 300 L HN 0.172 nan 8.230 nan 0.000 0.433 301 L N -0.641 120.529 121.223 -0.087 0.000 2.131 301 L HA -0.114 4.200 4.340 -0.043 0.000 0.210 301 L C 2.797 179.599 176.870 -0.112 0.000 1.092 301 L CA 1.821 56.590 54.840 -0.118 0.000 0.759 301 L CB -1.512 40.436 42.059 -0.186 0.000 0.903 301 L HN 0.409 nan 8.230 nan 0.000 0.435 302 S N -1.072 114.570 115.700 -0.097 0.000 2.368 302 S HA -0.222 4.222 4.470 -0.043 0.000 0.225 302 S C 1.963 176.528 174.600 -0.058 0.000 1.030 302 S CA 1.353 59.507 58.200 -0.077 0.000 0.999 302 S CB 0.036 63.200 63.200 -0.059 0.000 0.844 302 S HN 0.557 nan 8.310 nan 0.000 0.459 303 Q N 0.027 119.796 119.800 -0.050 0.000 2.020 303 Q HA 0.066 4.381 4.340 -0.043 0.000 0.198 303 Q C 2.253 178.226 176.000 -0.045 0.000 0.974 303 Q CA 1.476 57.256 55.803 -0.039 0.000 0.829 303 Q CB -0.215 28.506 28.738 -0.028 0.000 0.894 303 Q HN 0.555 nan 8.270 nan 0.000 0.433 304 M N 0.166 119.736 119.600 -0.049 0.000 2.557 304 M HA -0.008 4.446 4.480 -0.043 0.000 0.259 304 M C 1.943 178.211 176.300 -0.052 0.000 1.086 304 M CA 0.834 56.106 55.300 -0.046 0.000 1.096 304 M CB -0.130 32.444 32.600 -0.044 0.000 1.424 304 M HN 0.328 nan 8.290 nan 0.000 0.488 305 G N 1.852 110.615 108.800 -0.062 0.000 2.453 305 G HA2 -0.154 3.780 3.960 -0.043 0.000 0.215 305 G HA3 -0.154 3.780 3.960 -0.043 0.000 0.215 305 G C -0.978 173.916 174.900 -0.009 0.000 1.201 305 G CA 0.538 45.603 45.100 -0.059 0.000 0.784 305 G HN 0.309 nan 8.290 nan 0.000 0.545 306 P HA -0.147 nan 4.420 nan 0.000 0.216 306 P C 1.203 178.495 177.300 -0.014 0.000 1.154 306 P CA 1.718 64.818 63.100 -0.000 0.000 0.865 306 P CB -0.004 31.650 31.700 -0.076 0.000 0.789 307 D N -0.680 119.692 120.400 -0.047 0.000 2.077 307 D HA -0.165 4.450 4.640 -0.043 0.000 0.193 307 D C 1.944 178.232 176.300 -0.020 0.000 0.989 307 D CA 1.744 55.716 54.000 -0.046 0.000 0.831 307 D CB -0.959 39.817 40.800 -0.041 0.000 0.979 307 D HN -0.021 nan 8.370 nan 0.000 0.449 308 A N -0.245 122.569 122.820 -0.010 0.000 1.927 308 A HA -0.307 3.987 4.320 -0.043 0.000 0.220 308 A C 2.314 179.916 177.584 0.030 0.000 1.185 308 A CA 2.244 54.276 52.037 -0.009 0.000 0.639 308 A CB -1.316 17.672 19.000 -0.020 0.000 0.820 308 A HN 0.528 nan 8.150 nan 0.000 0.451 309 H N -0.769 118.269 119.070 -0.053 0.000 2.293 309 H HA -0.107 4.425 4.556 -0.041 0.000 0.300 309 H C 2.030 177.316 175.328 -0.069 0.000 1.082 309 H CA 1.961 57.986 56.048 -0.038 0.000 1.308 309 H CB -0.460 29.288 29.762 -0.022 0.000 1.375 309 H HN 0.543 nan 8.280 nan 0.000 0.495 310 M N 0.086 119.691 119.600 0.009 0.000 2.108 310 M HA -0.186 4.268 4.480 -0.043 0.000 0.261 310 M C 2.094 178.288 176.300 -0.177 0.000 1.066 310 M CA 1.697 56.940 55.300 -0.094 0.000 1.107 310 M CB -0.034 32.513 32.600 -0.088 0.000 1.356 310 M HN 0.150 nan 8.290 nan 0.000 0.406 311 R N -0.464 119.889 120.500 -0.246 0.000 2.235 311 R HA -0.076 4.239 4.340 -0.043 0.000 0.213 311 R C 2.139 178.151 176.300 -0.481 0.000 1.059 311 R CA 1.322 57.079 56.100 -0.571 0.000 0.997 311 R CB -0.272 29.693 30.300 -0.558 0.000 0.884 311 R HN 0.534 nan 8.270 nan 0.000 0.462 312 M N 0.226 119.712 119.600 -0.189 0.000 2.357 312 M HA -0.039 4.415 4.480 -0.043 0.000 0.266 312 M C 1.472 177.746 176.300 -0.042 0.000 1.095 312 M CA 1.236 56.495 55.300 -0.068 0.000 1.156 312 M CB 0.351 33.007 32.600 0.093 0.000 1.365 312 M HN -0.009 nan 8.290 nan 0.000 0.447 313 I N 0.965 121.510 120.570 -0.042 0.000 2.193 313 I HA -0.230 3.914 4.170 -0.043 0.000 0.240 313 I C 2.233 178.310 176.117 -0.066 0.000 1.084 313 I CA 1.381 62.656 61.300 -0.041 0.000 1.365 313 I CB -1.548 36.401 38.000 -0.085 0.000 1.064 313 I HN 0.379 nan 8.210 nan 0.000 0.410 314 L N 0.434 121.588 121.223 -0.115 0.000 2.447 314 L HA -0.164 4.150 4.340 -0.043 0.000 0.225 314 L C 2.316 179.170 176.870 -0.027 0.000 1.148 314 L CA 0.854 55.655 54.840 -0.065 0.000 0.808 314 L CB -0.605 41.416 42.059 -0.063 0.000 0.928 314 L HN 0.241 nan 8.230 nan 0.000 0.448 315 R N 0.136 120.587 120.500 -0.083 0.000 2.323 315 R HA 0.023 4.337 4.340 -0.043 0.000 0.198 315 R C 0.118 176.410 176.300 -0.014 0.000 0.988 315 R CA 0.342 56.423 56.100 -0.032 0.000 1.041 315 R CB -0.007 30.238 30.300 -0.091 0.000 0.926 315 R HN 0.312 nan 8.270 nan 0.000 0.476 316 K N 1.170 121.565 120.400 -0.008 0.000 2.185 316 K HA 0.275 4.570 4.320 -0.043 0.000 0.269 316 K C -2.536 174.072 176.600 0.013 0.000 0.987 316 K CA -2.233 54.056 56.287 0.003 0.000 0.865 316 K CB 1.396 33.902 32.500 0.010 0.000 1.090 316 K HN -0.244 nan 8.250 nan 0.000 0.450 317 P HA -0.055 nan 4.420 nan 0.000 0.266 317 P C -2.065 175.246 177.300 0.018 0.000 1.193 317 P CA -0.872 62.239 63.100 0.018 0.000 0.770 317 P CB 0.190 31.899 31.700 0.015 0.000 0.836 318 P HA -0.199 nan 4.420 nan 0.000 0.218 318 P C 1.237 178.547 177.300 0.017 0.000 1.150 318 P CA 2.074 65.186 63.100 0.021 0.000 0.841 318 P CB -0.264 31.451 31.700 0.024 0.000 0.784 319 G N -1.677 107.132 108.800 0.015 0.000 3.042 319 G HA2 -0.072 3.862 3.960 -0.043 0.000 0.212 319 G HA3 -0.072 3.862 3.960 -0.043 0.000 0.212 319 G C 0.814 175.720 174.900 0.010 0.000 1.166 319 G CA 0.048 45.155 45.100 0.012 0.000 0.767 319 G HN 0.312 nan 8.290 nan 0.000 0.546 320 Q N 0.211 120.018 119.800 0.011 0.000 2.211 320 Q HA 0.268 4.582 4.340 -0.043 0.000 0.301 320 Q C -0.211 175.796 176.000 0.011 0.000 0.884 320 Q CA -0.212 55.597 55.803 0.011 0.000 1.115 320 Q CB 0.798 29.544 28.738 0.013 0.000 1.217 320 Q HN 0.237 nan 8.270 nan 0.000 0.451 321 R N 0.061 120.565 120.500 0.008 0.000 2.494 321 R HA 0.367 4.681 4.340 -0.043 0.000 0.305 321 R C -0.172 176.128 176.300 0.001 0.000 0.959 321 R CA -0.383 55.719 56.100 0.003 0.000 0.864 321 R CB 1.871 32.171 30.300 0.001 0.000 1.159 321 R HN -0.060 nan 8.270 nan 0.000 0.446 322 T N 0.524 115.077 114.554 -0.001 0.000 2.828 322 T HA 0.061 4.386 4.350 -0.043 0.000 0.290 322 T C 1.656 176.352 174.700 -0.007 0.000 1.019 322 T CA -0.566 61.533 62.100 -0.002 0.000 1.031 322 T CB 0.957 69.826 68.868 0.002 0.000 1.001 322 T HN 0.301 nan 8.240 nan 0.000 0.531 323 V N 2.705 122.615 119.914 -0.006 0.000 2.453 323 V HA -0.121 3.974 4.120 -0.043 0.000 0.252 323 V C 2.379 178.465 176.094 -0.013 0.000 1.068 323 V CA 2.213 64.506 62.300 -0.012 0.000 1.070 323 V CB -0.657 31.160 31.823 -0.011 0.000 0.664 323 V HN 0.848 nan 8.190 nan 0.000 0.461 324 D N -0.424 119.971 120.400 -0.010 0.000 2.162 324 D HA -0.119 4.495 4.640 -0.043 0.000 0.203 324 D C 1.877 178.154 176.300 -0.040 0.000 0.967 324 D CA 0.840 54.832 54.000 -0.013 0.000 0.840 324 D CB -0.091 40.710 40.800 0.002 0.000 0.972 324 D HN 0.392 nan 8.370 nan 0.000 0.482 325 D N 0.135 120.507 120.400 -0.045 0.000 2.097 325 D HA -0.113 4.501 4.640 -0.043 0.000 0.195 325 D C 2.299 178.568 176.300 -0.052 0.000 0.989 325 D CA 0.536 54.490 54.000 -0.077 0.000 0.827 325 D CB -0.281 40.489 40.800 -0.050 0.000 0.966 325 D HN 0.294 nan 8.370 nan 0.000 0.456 326 L N 0.793 122.005 121.223 -0.018 0.000 2.187 326 L HA -0.155 4.159 4.340 -0.043 0.000 0.213 326 L C 2.239 179.136 176.870 0.044 0.000 1.100 326 L CA 1.074 55.921 54.840 0.012 0.000 0.765 326 L CB -0.378 41.684 42.059 0.005 0.000 0.904 326 L HN 0.032 nan 8.230 nan 0.000 0.437 327 E N 0.269 120.481 120.200 0.020 0.000 2.112 327 E HA -0.108 4.217 4.350 -0.043 0.000 0.190 327 E C 2.348 178.993 176.600 0.075 0.000 0.979 327 E CA 0.769 57.204 56.400 0.057 0.000 0.814 327 E CB 0.044 29.755 29.700 0.018 0.000 0.762 327 E HN 0.477 nan 8.360 nan 0.000 0.460 328 I N 1.109 121.672 120.570 -0.011 0.000 2.226 328 I HA -0.270 3.875 4.170 -0.043 0.000 0.245 328 I C 2.314 178.408 176.117 -0.038 0.000 1.100 328 I CA 1.055 62.316 61.300 -0.064 0.000 1.374 328 I CB -0.228 37.632 38.000 -0.235 0.000 1.057 328 I HN 0.111 nan 8.210 nan 0.000 0.413 329 I N -0.251 120.308 120.570 -0.017 0.000 2.133 329 I HA -0.340 3.804 4.170 -0.043 0.000 0.238 329 I C 2.665 178.814 176.117 0.053 0.000 1.074 329 I CA 1.593 62.895 61.300 0.003 0.000 1.342 329 I CB -0.583 37.427 38.000 0.017 0.000 1.053 329 I HN 0.152 nan 8.210 nan 0.000 0.404 330 Y N 2.276 122.571 120.300 -0.007 0.000 2.069 330 Y HA -0.400 4.124 4.550 -0.043 0.000 0.278 330 Y C 2.122 178.045 175.900 0.039 0.000 1.175 330 Y CA 2.213 60.324 58.100 0.018 0.000 1.134 330 Y CB -0.576 37.894 38.460 0.016 0.000 0.965 330 Y HN 0.230 nan 8.280 nan 0.000 0.498 331 D N -0.083 120.384 120.400 0.112 0.000 2.149 331 D HA -0.201 4.413 4.640 -0.043 0.000 0.194 331 D C 2.029 178.339 176.300 0.017 0.000 1.001 331 D CA 1.856 55.891 54.000 0.058 0.000 0.849 331 D CB -0.193 40.661 40.800 0.091 0.000 0.939 331 D HN 0.427 nan 8.370 nan 0.000 0.449 332 E N -0.179 119.986 120.200 -0.060 0.000 2.208 332 E HA -0.016 4.308 4.350 -0.043 0.000 0.193 332 E C 2.329 178.917 176.600 -0.019 0.000 0.988 332 E CA 0.136 56.458 56.400 -0.130 0.000 0.828 332 E CB -0.124 29.489 29.700 -0.145 0.000 0.763 332 E HN 0.394 nan 8.360 nan 0.000 0.478 333 L N 0.371 121.557 121.223 -0.063 0.000 2.191 333 L HA -0.119 4.195 4.340 -0.043 0.000 0.212 333 L C 2.308 179.141 176.870 -0.061 0.000 1.103 333 L CA 0.579 55.378 54.840 -0.068 0.000 0.769 333 L CB -0.444 41.552 42.059 -0.104 0.000 0.908 333 L HN 0.106 nan 8.230 nan 0.000 0.438 334 L N -1.014 120.157 121.223 -0.086 0.000 2.362 334 L HA -0.191 4.124 4.340 -0.043 0.000 0.219 334 L C 2.014 178.846 176.870 -0.063 0.000 1.134 334 L CA 0.781 55.553 54.840 -0.113 0.000 0.807 334 L CB -0.605 41.343 42.059 -0.185 0.000 0.927 334 L HN 0.351 nan 8.230 nan 0.000 0.447 335 H N -1.058 117.961 119.070 -0.085 0.000 2.563 335 H HA 0.250 4.781 4.556 -0.042 0.000 0.264 335 H C 0.507 175.815 175.328 -0.034 0.000 0.957 335 H CA -0.155 55.863 56.048 -0.049 0.000 1.173 335 H CB 0.043 29.781 29.762 -0.041 0.000 1.420 335 H HN 0.150 nan 8.280 nan 0.000 0.551 336 I N 1.921 122.539 120.570 0.080 0.000 2.294 336 I HA -0.006 4.139 4.170 -0.043 0.000 0.295 336 I C 1.525 177.668 176.117 0.043 0.000 1.098 336 I CA -0.010 61.314 61.300 0.041 0.000 1.277 336 I CB 0.923 38.926 38.000 0.004 0.000 1.434 336 I HN 0.156 nan 8.210 nan 0.000 0.498 337 K N 5.331 125.761 120.400 0.051 0.000 2.160 337 K HA -0.210 4.084 4.320 -0.043 0.000 0.206 337 K C 1.924 178.604 176.600 0.132 0.000 1.047 337 K CA 1.626 57.959 56.287 0.075 0.000 0.930 337 K CB 0.104 32.643 32.500 0.065 0.000 0.720 337 K HN 0.775 nan 8.250 nan 0.000 0.450 338 A N 0.403 123.288 122.820 0.108 0.000 2.216 338 A HA -0.014 4.281 4.320 -0.043 0.000 0.214 338 A C 1.463 179.200 177.584 0.255 0.000 1.160 338 A CA 0.835 52.968 52.037 0.160 0.000 0.725 338 A CB -0.161 18.875 19.000 0.060 0.000 0.784 338 A HN 0.331 nan 8.150 nan 0.000 0.472 339 L N -1.062 120.276 121.223 0.191 0.000 2.857 339 L HA 0.158 4.472 4.340 -0.043 0.000 0.249 339 L C 1.383 178.379 176.870 0.210 0.000 1.172 339 L CA -0.034 54.943 54.840 0.227 0.000 0.980 339 L CB 0.459 42.585 42.059 0.112 0.000 1.299 339 L HN 0.122 nan 8.230 nan 0.000 0.535 340 S N -1.141 114.693 115.700 0.224 0.000 2.607 340 S HA -0.033 4.411 4.470 -0.043 0.000 0.224 340 S C 0.799 175.400 174.600 0.001 0.000 0.969 340 S CA 0.508 58.759 58.200 0.085 0.000 0.927 340 S CB -0.324 62.876 63.200 0.001 0.000 0.772 340 S HN 0.484 nan 8.310 nan 0.000 0.533 341 H N 0.123 119.241 119.070 0.081 0.000 2.488 341 H HA 0.472 5.002 4.556 -0.043 0.000 0.294 341 H C -0.918 174.461 175.328 0.086 0.000 1.088 341 H CA -0.279 55.809 56.048 0.066 0.000 1.086 341 H CB -0.006 29.787 29.762 0.052 0.000 1.569 341 H HN 0.095 nan 8.280 nan 0.000 0.548 342 L N 0.068 121.402 121.223 0.186 0.000 2.408 342 L HA 0.317 4.631 4.340 -0.043 0.000 0.268 342 L C 0.327 177.271 176.870 0.123 0.000 0.986 342 L CA -0.658 54.288 54.840 0.177 0.000 0.820 342 L CB 2.086 44.288 42.059 0.239 0.000 1.303 342 L HN 0.079 nan 8.230 nan 0.000 0.411 343 S N 0.263 116.027 115.700 0.107 0.000 2.566 343 S HA 0.028 4.473 4.470 -0.043 0.000 0.280 343 S C 1.540 176.211 174.600 0.117 0.000 1.343 343 S CA 0.426 58.678 58.200 0.086 0.000 1.036 343 S CB 0.552 63.790 63.200 0.064 0.000 0.866 343 S HN 0.878 nan 8.310 nan 0.000 0.526 344 T N 1.073 115.700 114.554 0.121 0.000 2.684 344 T HA -0.177 4.147 4.350 -0.043 0.000 0.267 344 T C 2.043 176.869 174.700 0.210 0.000 1.036 344 T CA 2.025 64.247 62.100 0.204 0.000 1.148 344 T CB -1.844 67.136 68.868 0.186 0.000 0.863 344 T HN 0.899 nan 8.240 nan 0.000 0.436 345 T N 0.358 114.975 114.554 0.106 0.000 2.803 345 T HA -0.060 4.264 4.350 -0.043 0.000 0.269 345 T C 2.004 176.751 174.700 0.077 0.000 1.052 345 T CA 1.174 63.309 62.100 0.058 0.000 1.136 345 T CB -1.092 67.790 68.868 0.022 0.000 0.864 345 T HN 0.278 nan 8.240 nan 0.000 0.467 346 V N 1.666 121.638 119.914 0.096 0.000 2.323 346 V HA -0.078 4.017 4.120 -0.043 0.000 0.244 346 V C 2.799 178.993 176.094 0.166 0.000 1.041 346 V CA 1.721 64.081 62.300 0.100 0.000 1.025 346 V CB -0.521 31.361 31.823 0.099 0.000 0.656 346 V HN 0.491 nan 8.190 nan 0.000 0.451 347 K N -0.518 120.010 120.400 0.214 0.000 2.209 347 K HA -0.118 4.177 4.320 -0.043 0.000 0.204 347 K C 2.425 179.233 176.600 0.347 0.000 1.048 347 K CA 0.839 57.274 56.287 0.248 0.000 0.940 347 K CB -0.174 32.435 32.500 0.181 0.000 0.729 347 K HN 0.254 nan 8.250 nan 0.000 0.451 348 R N 1.078 121.789 120.500 0.350 0.000 2.073 348 R HA -0.115 4.199 4.340 -0.043 0.000 0.234 348 R C 1.913 178.278 176.300 0.109 0.000 1.134 348 R CA 1.316 57.515 56.100 0.166 0.000 0.952 348 R CB -0.117 30.130 30.300 -0.087 0.000 0.850 348 R HN 0.234 nan 8.270 nan 0.000 0.433 349 E N 0.814 121.067 120.200 0.089 0.000 2.150 349 E HA -0.136 4.189 4.350 -0.043 0.000 0.193 349 E C 2.145 178.803 176.600 0.096 0.000 0.985 349 E CA 0.517 56.956 56.400 0.065 0.000 0.814 349 E CB -0.293 29.431 29.700 0.041 0.000 0.752 349 E HN 0.327 nan 8.360 nan 0.000 0.466 350 L N 0.555 121.862 121.223 0.141 0.000 2.127 350 L HA -0.174 4.140 4.340 -0.043 0.000 0.211 350 L C 2.348 179.287 176.870 0.116 0.000 1.089 350 L CA 0.966 55.897 54.840 0.152 0.000 0.757 350 L CB -0.354 41.817 42.059 0.186 0.000 0.899 350 L HN 0.077 nan 8.230 nan 0.000 0.434 351 A N -0.228 122.666 122.820 0.124 0.000 1.933 351 A HA -0.147 4.148 4.320 -0.043 0.000 0.218 351 A C 2.238 179.860 177.584 0.064 0.000 1.175 351 A CA 1.670 53.766 52.037 0.098 0.000 0.628 351 A CB -0.974 18.105 19.000 0.131 0.000 0.814 351 A HN 0.467 nan 8.150 nan 0.000 0.444 352 G N -1.851 106.984 108.800 0.058 0.000 2.650 352 G HA2 0.168 4.102 3.960 -0.043 0.000 0.214 352 G HA3 0.168 4.102 3.960 -0.043 0.000 0.214 352 G C 1.122 176.047 174.900 0.042 0.000 1.136 352 G CA 1.045 46.168 45.100 0.040 0.000 0.789 352 G HN 0.343 nan 8.290 nan 0.000 0.536 353 V N 0.072 120.019 119.914 0.055 0.000 3.570 353 V HA 0.360 4.454 4.120 -0.043 0.000 0.257 353 V C 1.258 177.383 176.094 0.050 0.000 1.272 353 V CA -0.340 61.993 62.300 0.056 0.000 1.079 353 V CB 0.079 31.947 31.823 0.074 0.000 0.829 353 V HN 0.190 nan 8.190 nan 0.000 0.454 354 L N 0.952 122.205 121.223 0.051 0.000 2.516 354 L HA 0.063 4.377 4.340 -0.043 0.000 0.288 354 L C -0.383 176.507 176.870 0.033 0.000 1.246 354 L CA 1.074 55.933 54.840 0.032 0.000 0.844 354 L CB 0.411 42.489 42.059 0.032 0.000 1.106 354 L HN 0.187 nan 8.230 nan 0.000 0.509 355 I N 2.218 122.797 120.570 0.016 0.000 2.646 355 I HA 0.323 4.467 4.170 -0.043 0.000 0.299 355 I C -0.884 175.288 176.117 0.091 0.000 1.036 355 I CA -0.526 60.799 61.300 0.040 0.000 1.074 355 I CB 2.222 40.216 38.000 -0.010 0.000 1.258 355 I HN 0.313 nan 8.210 nan 0.000 0.430 356 F N 5.297 125.235 119.950 -0.019 0.000 2.507 356 F HA 0.545 5.047 4.527 -0.042 0.000 0.325 356 F C -0.810 175.005 175.800 0.025 0.000 1.116 356 F CA -0.150 57.848 58.000 -0.003 0.000 0.930 356 F CB 1.255 40.233 39.000 -0.037 0.000 1.146 356 F HN 0.512 nan 8.300 nan 0.000 0.447 357 E N 3.351 123.112 120.200 -0.732 0.000 2.308 357 E HA 0.568 4.893 4.350 -0.043 0.000 0.275 357 E C -1.678 174.627 176.600 -0.492 0.000 0.890 357 E CA -1.032 55.081 56.400 -0.479 0.000 0.754 357 E CB 1.865 31.524 29.700 -0.068 0.000 1.207 357 E HN 0.541 nan 8.360 nan 0.000 0.426 358 S N 2.331 117.772 115.700 -0.431 0.000 2.607 358 S HA 0.575 5.020 4.470 -0.043 0.000 0.303 358 S C -0.709 173.714 174.600 -0.295 0.000 1.086 358 S CA -0.776 57.340 58.200 -0.140 0.000 0.995 358 S CB 1.287 64.496 63.200 0.015 0.000 1.084 358 S HN 0.631 nan 8.310 nan 0.000 0.507 359 H N 0.134 119.312 119.070 0.180 0.000 2.877 359 H HA 0.523 5.054 4.556 -0.043 0.000 0.347 359 H C 0.576 175.975 175.328 0.117 0.000 1.042 359 H CA -0.333 55.800 56.048 0.142 0.000 1.276 359 H CB 2.003 31.863 29.762 0.163 0.000 1.681 359 H HN 0.803 nan 8.280 nan 0.000 0.521 360 A N 3.228 126.148 122.820 0.167 0.000 1.970 360 A HA 0.008 4.302 4.320 -0.043 0.000 0.216 360 A C 0.931 178.575 177.584 0.101 0.000 1.170 360 A CA 0.846 52.955 52.037 0.119 0.000 0.645 360 A CB 0.164 19.218 19.000 0.090 0.000 0.816 360 A HN 0.411 nan 8.150 nan 0.000 0.447 361 K N 0.696 121.160 120.400 0.107 0.000 2.213 361 K HA 0.423 4.717 4.320 -0.043 0.000 0.270 361 K C 0.275 176.910 176.600 0.057 0.000 1.002 361 K CA -0.194 56.136 56.287 0.072 0.000 0.868 361 K CB 1.340 33.875 32.500 0.059 0.000 1.093 361 K HN 0.297 nan 8.250 nan 0.000 0.454 362 G N 0.312 109.135 108.800 0.038 0.000 2.614 362 G HA2 0.316 4.250 3.960 -0.043 0.000 0.239 362 G HA3 0.316 4.250 3.960 -0.043 0.000 0.239 362 G C 0.879 175.780 174.900 0.003 0.000 1.240 362 G CA 0.468 45.579 45.100 0.018 0.000 0.842 362 G HN 0.790 nan 8.290 nan 0.000 0.584 363 G N -0.335 108.453 108.800 -0.020 0.000 2.217 363 G HA2 -0.260 3.674 3.960 -0.043 0.000 0.246 363 G HA3 -0.260 3.674 3.960 -0.043 0.000 0.246 363 G C 0.669 175.540 174.900 -0.048 0.000 0.990 363 G CA 0.658 45.739 45.100 -0.031 0.000 0.627 363 G HN 1.132 nan 8.290 nan 0.000 0.522 364 T N 1.323 115.848 114.554 -0.049 0.000 2.916 364 T HA 0.426 4.751 4.350 -0.043 0.000 0.303 364 T C 0.579 175.184 174.700 -0.159 0.000 1.025 364 T CA 0.143 62.196 62.100 -0.078 0.000 1.142 364 T CB 2.137 70.967 68.868 -0.064 0.000 0.947 364 T HN 0.490 nan 8.240 nan 0.000 0.544 365 V N 5.889 125.709 119.914 -0.156 0.000 2.353 365 V HA 0.143 4.237 4.120 -0.043 0.000 0.264 365 V C 1.525 177.458 176.094 -0.269 0.000 1.049 365 V CA -0.160 62.017 62.300 -0.205 0.000 0.896 365 V CB 0.530 32.279 31.823 -0.123 0.000 1.025 365 V HN 0.861 nan 8.190 nan 0.000 0.475 366 L N 4.987 125.946 121.223 -0.441 0.000 2.012 366 L HA -0.023 4.292 4.340 -0.043 0.000 0.210 366 L C 0.577 177.313 176.870 -0.223 0.000 1.073 366 L CA 1.859 56.397 54.840 -0.505 0.000 0.748 366 L CB 0.094 41.657 42.059 -0.828 0.000 0.891 366 L HN 0.762 nan 8.230 nan 0.000 0.431 367 F N -3.296 116.533 119.950 -0.203 0.000 2.744 367 F HA 0.437 4.938 4.527 -0.043 0.000 0.311 367 F C -1.194 174.546 175.800 -0.099 0.000 1.144 367 F CA -1.713 56.219 58.000 -0.113 0.000 0.938 367 F CB 0.421 39.378 39.000 -0.071 0.000 1.292 367 F HN -0.282 nan 8.300 nan 0.000 0.444 368 N N 1.314 120.199 118.700 0.308 0.000 2.384 368 N HA 0.219 4.934 4.740 -0.043 0.000 0.301 368 N C -1.293 174.339 175.510 0.203 0.000 1.133 368 N CA -0.728 52.432 53.050 0.183 0.000 0.853 368 N CB 2.182 40.715 38.487 0.078 0.000 1.241 368 N HN 0.839 nan 8.380 nan 0.000 0.502 369 Q N -0.075 119.810 119.800 0.142 0.000 2.286 369 Q HA 0.169 4.484 4.340 -0.043 0.000 0.290 369 Q C 0.730 176.757 176.000 0.045 0.000 1.049 369 Q CA 1.063 56.926 55.803 0.101 0.000 0.923 369 Q CB 0.141 28.929 28.738 0.083 0.000 1.183 369 Q HN 0.926 nan 8.270 nan 0.000 0.383 370 G N 3.095 111.904 108.800 0.015 0.000 2.194 370 G HA2 -0.223 3.712 3.960 -0.043 0.000 0.236 370 G HA3 -0.223 3.712 3.960 -0.043 0.000 0.236 370 G C -0.328 174.561 174.900 -0.019 0.000 0.987 370 G CA 0.115 45.209 45.100 -0.011 0.000 0.635 370 G HN 0.628 nan 8.290 nan 0.000 0.520 371 E N 0.970 121.158 120.200 -0.020 0.000 2.283 371 E HA 0.467 4.792 4.350 -0.043 0.000 0.271 371 E C 0.155 176.710 176.600 -0.075 0.000 1.031 371 E CA -0.630 55.751 56.400 -0.033 0.000 0.868 371 E CB 1.108 30.803 29.700 -0.008 0.000 1.094 371 E HN 0.499 nan 8.360 nan 0.000 0.401 372 E N 0.414 120.578 120.200 -0.059 0.000 2.408 372 E HA 0.346 4.670 4.350 -0.043 0.000 0.259 372 E C -0.122 176.414 176.600 -0.106 0.000 1.110 372 E CA -0.192 56.166 56.400 -0.069 0.000 0.929 372 E CB 0.862 30.538 29.700 -0.041 0.000 0.971 372 E HN 0.549 nan 8.360 nan 0.000 0.438 373 G N -0.765 107.967 108.800 -0.114 0.000 2.718 373 G HA2 0.419 4.353 3.960 -0.043 0.000 0.295 373 G HA3 0.419 4.353 3.960 -0.043 0.000 0.295 373 G C -0.283 174.572 174.900 -0.075 0.000 1.421 373 G CA -0.422 44.596 45.100 -0.137 0.000 0.902 373 G HN 0.471 nan 8.290 nan 0.000 0.501 374 T N -2.742 111.787 114.554 -0.041 0.000 3.488 374 T HA 0.432 4.756 4.350 -0.043 0.000 0.312 374 T C 0.135 174.829 174.700 -0.011 0.000 0.931 374 T CA -0.026 62.062 62.100 -0.019 0.000 0.982 374 T CB 0.089 68.953 68.868 -0.006 0.000 1.198 374 T HN 0.530 nan 8.240 nan 0.000 0.545 375 S N 1.257 116.958 115.700 0.002 0.000 2.500 375 S HA 0.669 5.114 4.470 -0.043 0.000 0.301 375 S C -1.729 172.913 174.600 0.070 0.000 1.092 375 S CA -0.831 57.345 58.200 -0.040 0.000 1.030 375 S CB 1.491 64.589 63.200 -0.169 0.000 1.031 375 S HN 0.482 nan 8.310 nan 0.000 0.483 376 W N 4.068 125.209 121.300 -0.265 0.000 2.478 376 W HA 0.664 5.299 4.660 -0.042 0.000 0.318 376 W C -2.070 174.229 176.519 -0.366 0.000 1.062 376 W CA -1.471 55.745 57.345 -0.214 0.000 1.210 376 W CB 0.278 29.581 29.460 -0.262 0.000 1.325 376 W HN 0.587 nan 8.180 nan 0.000 0.496 377 Y N 6.046 126.022 120.300 -0.540 0.000 2.468 377 Y HA 0.636 5.160 4.550 -0.043 0.000 0.342 377 Y C -0.062 175.298 175.900 -0.901 0.000 1.021 377 Y CA -1.179 56.440 58.100 -0.803 0.000 1.079 377 Y CB 1.620 39.388 38.460 -1.153 0.000 1.226 377 Y HN 0.132 nan 8.280 nan 0.000 0.460 378 I N 3.760 124.081 120.570 -0.415 0.000 2.499 378 I HA 0.365 4.509 4.170 -0.043 0.000 0.288 378 I C -0.859 175.265 176.117 0.011 0.000 1.048 378 I CA -0.638 60.494 61.300 -0.279 0.000 1.062 378 I CB 1.798 39.549 38.000 -0.414 0.000 1.238 378 I HN 0.405 nan 8.210 nan 0.000 0.426 379 I N 6.383 127.012 120.570 0.097 0.000 2.452 379 I HA 0.129 4.274 4.170 -0.043 0.000 0.287 379 I C 0.864 176.963 176.117 -0.030 0.000 1.079 379 I CA 0.008 61.349 61.300 0.068 0.000 1.387 379 I CB 0.890 38.963 38.000 0.122 0.000 1.404 379 I HN 0.626 nan 8.210 nan 0.000 0.522 380 L N 5.272 126.438 121.223 -0.094 0.000 2.316 380 L HA 0.216 4.531 4.340 -0.043 0.000 0.207 380 L C 0.776 177.618 176.870 -0.047 0.000 1.070 380 L CA 0.621 55.456 54.840 -0.008 0.000 0.820 380 L CB 0.082 42.212 42.059 0.120 0.000 0.992 380 L HN 0.548 nan 8.230 nan 0.000 0.466 381 K N -0.607 119.685 120.400 -0.179 0.000 2.543 381 K HA 0.499 4.793 4.320 -0.043 0.000 0.255 381 K C -0.511 175.906 176.600 -0.304 0.000 0.934 381 K CA 0.188 56.335 56.287 -0.235 0.000 0.810 381 K CB 1.995 34.267 32.500 -0.381 0.000 1.315 381 K HN 0.090 nan 8.250 nan 0.000 0.433 382 G N 1.274 109.968 108.800 -0.177 0.000 2.416 382 G HA2 0.018 3.953 3.960 -0.043 0.000 0.203 382 G HA3 0.018 3.953 3.960 -0.043 0.000 0.203 382 G C -1.197 173.654 174.900 -0.081 0.000 1.227 382 G CA -0.288 44.732 45.100 -0.133 0.000 1.041 382 G HN 1.362 nan 8.290 nan 0.000 0.546 383 S N -2.015 113.637 115.700 -0.081 0.000 2.595 383 S HA 0.927 5.371 4.470 -0.043 0.000 0.270 383 S C -0.600 173.945 174.600 -0.091 0.000 1.145 383 S CA 0.582 58.695 58.200 -0.145 0.000 0.825 383 S CB 1.482 64.504 63.200 -0.298 0.000 1.107 383 S HN 2.513 nan 8.310 nan 0.000 0.461 384 V N -1.072 118.750 119.914 -0.153 0.000 3.181 384 V HA 0.760 4.854 4.120 -0.043 0.000 0.308 384 V C -1.543 174.425 176.094 -0.209 0.000 1.214 384 V CA -1.030 61.166 62.300 -0.173 0.000 1.053 384 V CB 1.943 33.608 31.823 -0.263 0.000 1.069 384 V HN 0.948 nan 8.190 nan 0.000 0.441 385 N N 0.577 119.152 118.700 -0.208 0.000 2.399 385 N HA 0.645 5.359 4.740 -0.043 0.000 0.295 385 N C -1.017 174.355 175.510 -0.230 0.000 1.048 385 N CA -0.315 52.637 53.050 -0.163 0.000 0.886 385 N CB 2.185 40.606 38.487 -0.109 0.000 1.185 385 N HN 0.671 nan 8.380 nan 0.000 0.487 386 V N 2.283 122.090 119.914 -0.177 0.000 2.350 386 V HA 0.326 4.420 4.120 -0.043 0.000 0.276 386 V C 0.153 176.173 176.094 -0.124 0.000 1.028 386 V CA -0.655 61.532 62.300 -0.188 0.000 0.860 386 V CB 1.271 33.014 31.823 -0.133 0.000 0.990 386 V HN 0.292 nan 8.190 nan 0.000 0.453 387 V N 6.708 126.544 119.914 -0.131 0.000 2.513 387 V HA 0.563 4.658 4.120 -0.043 0.000 0.299 387 V C -0.203 175.857 176.094 -0.056 0.000 1.035 387 V CA -0.488 61.754 62.300 -0.096 0.000 0.889 387 V CB 2.017 33.783 31.823 -0.094 0.000 0.988 387 V HN 0.679 nan 8.190 nan 0.000 0.440 388 I N 3.812 124.347 120.570 -0.059 0.000 2.466 388 I HA 0.338 4.482 4.170 -0.043 0.000 0.289 388 I C -0.688 175.428 176.117 -0.002 0.000 1.026 388 I CA -0.852 60.444 61.300 -0.007 0.000 1.078 388 I CB 1.889 39.879 38.000 -0.016 0.000 1.249 388 I HN 0.617 nan 8.210 nan 0.000 0.429 389 Y N 5.422 125.699 120.300 -0.039 0.000 2.904 389 Y HA 0.133 4.658 4.550 -0.043 0.000 0.336 389 Y C 1.443 177.323 175.900 -0.033 0.000 1.263 389 Y CA 1.956 60.036 58.100 -0.033 0.000 1.547 389 Y CB 0.559 39.009 38.460 -0.018 0.000 1.272 389 Y HN 0.859 nan 8.280 nan 0.000 0.596 390 G N 3.904 112.286 108.800 -0.698 0.000 2.267 390 G HA2 -0.357 3.577 3.960 -0.043 0.000 0.257 390 G HA3 -0.357 3.577 3.960 -0.043 0.000 0.257 390 G C 1.084 175.857 174.900 -0.211 0.000 0.998 390 G CA 0.828 45.694 45.100 -0.390 0.000 0.620 390 G HN 0.644 nan 8.290 nan 0.000 0.529 391 K N -0.321 119.952 120.400 -0.211 0.000 2.367 391 K HA 0.488 4.783 4.320 -0.043 0.000 0.198 391 K C 1.560 177.965 176.600 -0.325 0.000 1.132 391 K CA 0.762 56.891 56.287 -0.264 0.000 0.941 391 K CB 0.885 33.171 32.500 -0.357 0.000 1.052 391 K HN 1.423 nan 8.250 nan 0.000 0.507 392 G N 1.065 109.709 108.800 -0.260 0.000 2.464 392 G HA2 -0.232 3.703 3.960 -0.043 0.000 0.216 392 G HA3 -0.232 3.703 3.960 -0.043 0.000 0.216 392 G C -0.818 173.975 174.900 -0.179 0.000 1.186 392 G CA -0.520 44.463 45.100 -0.196 0.000 1.010 392 G HN -0.048 nan 8.290 nan 0.000 0.585 393 V N 2.232 122.078 119.914 -0.114 0.000 2.389 393 V HA 0.344 4.438 4.120 -0.043 0.000 0.264 393 V C 1.897 177.984 176.094 -0.013 0.000 1.049 393 V CA 0.506 62.773 62.300 -0.056 0.000 0.932 393 V CB 0.778 32.599 31.823 -0.002 0.000 1.011 393 V HN 1.580 nan 8.190 nan 0.000 0.475 394 V N 2.427 122.325 119.914 -0.027 0.000 2.951 394 V HA 0.156 4.251 4.120 -0.043 0.000 0.255 394 V C 0.723 176.922 176.094 0.174 0.000 1.088 394 V CA 0.705 63.058 62.300 0.089 0.000 1.109 394 V CB -0.520 31.329 31.823 0.043 0.000 0.724 394 V HN 0.978 nan 8.190 nan 0.000 0.471 395 C N -0.848 118.519 119.300 0.111 0.000 3.224 395 C HA 0.663 5.097 4.460 -0.043 0.000 0.348 395 C C -0.327 174.710 174.990 0.078 0.000 1.242 395 C CA 0.076 59.178 59.018 0.141 0.000 1.180 395 C CB 0.824 28.644 27.740 0.133 0.000 1.458 395 C HN 0.812 nan 8.230 nan 0.000 0.485 396 T N 0.648 115.275 114.554 0.122 0.000 2.855 396 T HA 0.755 5.079 4.350 -0.043 0.000 0.281 396 T C -0.673 174.020 174.700 -0.012 0.000 1.007 396 T CA -0.650 61.465 62.100 0.024 0.000 1.009 396 T CB 1.194 70.106 68.868 0.072 0.000 0.983 396 T HN 0.907 nan 8.240 nan 0.000 0.455 397 L N 2.393 123.507 121.223 -0.181 0.000 2.334 397 L HA 0.665 4.979 4.340 -0.043 0.000 0.273 397 L C -0.203 176.452 176.870 -0.359 0.000 1.013 397 L CA -1.094 53.685 54.840 -0.101 0.000 0.816 397 L CB 1.765 43.830 42.059 0.009 0.000 1.278 397 L HN 0.806 nan 8.230 nan 0.000 0.431 398 H N -1.164 117.954 119.070 0.080 0.000 3.024 398 H HA 0.322 4.852 4.556 -0.043 0.000 0.305 398 H C -0.790 174.566 175.328 0.047 0.000 1.506 398 H CA -1.003 55.077 56.048 0.053 0.000 1.324 398 H CB 0.579 30.360 29.762 0.032 0.000 1.925 398 H HN 0.404 nan 8.280 nan 0.000 0.661 399 E N 0.736 121.030 120.200 0.156 0.000 2.529 399 E HA 0.157 4.482 4.350 -0.043 0.000 0.259 399 E C 0.534 177.177 176.600 0.071 0.000 0.966 399 E CA 1.044 57.486 56.400 0.069 0.000 0.937 399 E CB 0.215 29.936 29.700 0.036 0.000 0.923 399 E HN 0.942 nan 8.360 nan 0.000 0.468 400 G N 3.357 112.189 108.800 0.054 0.000 2.258 400 G HA2 -0.219 3.716 3.960 -0.043 0.000 0.233 400 G HA3 -0.219 3.716 3.960 -0.043 0.000 0.233 400 G C -0.009 174.933 174.900 0.071 0.000 1.006 400 G CA 0.107 45.237 45.100 0.050 0.000 0.620 400 G HN 0.578 nan 8.290 nan 0.000 0.511 401 D N 2.178 122.644 120.400 0.110 0.000 2.344 401 D HA 0.508 5.123 4.640 -0.043 0.000 0.244 401 D C 0.196 176.595 176.300 0.166 0.000 1.134 401 D CA 0.654 54.742 54.000 0.147 0.000 0.930 401 D CB 1.121 42.029 40.800 0.181 0.000 1.175 401 D HN 0.626 nan 8.370 nan 0.000 0.437 402 D N -0.850 119.674 120.400 0.206 0.000 2.581 402 D HA 0.588 5.203 4.640 -0.043 0.000 0.232 402 D C -0.977 175.543 176.300 0.367 0.000 1.143 402 D CA -0.715 53.386 54.000 0.167 0.000 0.881 402 D CB 1.701 42.597 40.800 0.160 0.000 1.500 402 D HN 0.335 nan 8.370 nan 0.000 0.458 403 F N -3.594 116.546 119.950 0.316 0.000 2.678 403 F HA 0.611 5.112 4.527 -0.043 0.000 0.308 403 F C 0.627 176.700 175.800 0.455 0.000 1.118 403 F CA -0.340 57.842 58.000 0.303 0.000 0.959 403 F CB 1.561 40.660 39.000 0.165 0.000 1.305 403 F HN 0.642 nan 8.300 nan 0.000 0.443 404 G N 1.238 110.354 108.800 0.527 0.000 2.157 404 G HA2 -0.331 3.603 3.960 -0.043 0.000 0.248 404 G HA3 -0.331 3.603 3.960 -0.043 0.000 0.248 404 G C 0.864 175.873 174.900 0.181 0.000 0.979 404 G CA 0.377 45.710 45.100 0.387 0.000 0.650 404 G HN 1.038 nan 8.290 nan 0.000 0.529 405 K N -0.447 119.971 120.400 0.029 0.000 2.152 405 K HA 0.028 4.322 4.320 -0.043 0.000 0.206 405 K C 2.448 178.868 176.600 -0.300 0.000 1.048 405 K CA 1.639 57.639 56.287 -0.478 0.000 0.933 405 K CB -0.177 31.863 32.500 -0.766 0.000 0.721 405 K HN 0.410 nan 8.250 nan 0.000 0.447 406 L N 0.589 121.724 121.223 -0.147 0.000 2.261 406 L HA -0.124 4.191 4.340 -0.043 0.000 0.216 406 L C 1.903 178.718 176.870 -0.091 0.000 1.114 406 L CA 1.670 56.443 54.840 -0.110 0.000 0.777 406 L CB -0.408 41.615 42.059 -0.060 0.000 0.910 406 L HN 0.175 nan 8.230 nan 0.000 0.440 407 A N -1.215 121.559 122.820 -0.076 0.000 2.168 407 A HA -0.030 4.264 4.320 -0.043 0.000 0.215 407 A C 2.021 179.572 177.584 -0.055 0.000 1.152 407 A CA 0.948 52.948 52.037 -0.061 0.000 0.716 407 A CB -0.665 18.304 19.000 -0.052 0.000 0.794 407 A HN 0.479 nan 8.150 nan 0.000 0.465 408 L N -0.562 120.605 121.223 -0.093 0.000 2.591 408 L HA 0.021 4.335 4.340 -0.043 0.000 0.228 408 L C 1.388 178.257 176.870 -0.001 0.000 1.133 408 L CA 0.727 55.530 54.840 -0.061 0.000 0.880 408 L CB 0.323 42.264 42.059 -0.198 0.000 1.033 408 L HN 0.438 nan 8.230 nan 0.000 0.450 409 V N -6.032 113.863 119.914 -0.032 0.000 3.509 409 V HA 0.332 4.427 4.120 -0.043 0.000 0.286 409 V C -0.042 176.037 176.094 -0.025 0.000 1.618 409 V CA -0.560 61.730 62.300 -0.015 0.000 1.088 409 V CB 0.168 31.975 31.823 -0.026 0.000 0.909 409 V HN 0.310 nan 8.190 nan 0.000 0.429 410 N N 0.555 119.234 118.700 -0.034 0.000 2.235 410 N HA 0.339 5.053 4.740 -0.043 0.000 0.293 410 N C -0.918 174.573 175.510 -0.033 0.000 1.083 410 N CA -0.101 52.928 53.050 -0.034 0.000 0.801 410 N CB 2.634 41.096 38.487 -0.041 0.000 1.559 410 N HN 0.090 nan 8.380 nan 0.000 0.472 411 D N 0.836 121.219 120.400 -0.029 0.000 2.339 411 D HA 0.149 4.763 4.640 -0.043 0.000 0.217 411 D C 0.466 176.746 176.300 -0.034 0.000 1.050 411 D CA 0.046 54.028 54.000 -0.029 0.000 0.856 411 D CB 0.334 41.121 40.800 -0.022 0.000 0.922 411 D HN 0.588 nan 8.370 nan 0.000 0.518 412 A N 2.426 125.224 122.820 -0.035 0.000 2.425 412 A HA 0.337 4.631 4.320 -0.043 0.000 0.242 412 A C -1.858 175.698 177.584 -0.047 0.000 1.077 412 A CA -0.761 51.254 52.037 -0.035 0.000 0.781 412 A CB -0.040 18.941 19.000 -0.031 0.000 1.020 412 A HN -0.028 nan 8.150 nan 0.000 0.494 413 P HA 0.163 nan 4.420 nan 0.000 0.274 413 P C -0.637 176.621 177.300 -0.070 0.000 1.256 413 P CA -0.547 62.517 63.100 -0.061 0.000 0.795 413 P CB 0.395 32.068 31.700 -0.045 0.000 1.038 414 R N 0.480 120.913 120.500 -0.112 0.000 2.504 414 R HA 0.100 4.415 4.340 -0.043 0.000 0.291 414 R C 1.131 177.431 176.300 -0.001 0.000 0.974 414 R CA 0.234 56.267 56.100 -0.113 0.000 1.077 414 R CB -0.812 29.359 30.300 -0.214 0.000 0.926 414 R HN 0.565 nan 8.270 nan 0.000 0.407 415 A N 1.555 124.394 122.820 0.032 0.000 2.251 415 A HA 0.382 4.676 4.320 -0.043 0.000 0.209 415 A C 0.546 178.176 177.584 0.077 0.000 1.187 415 A CA 0.954 53.019 52.037 0.046 0.000 0.823 415 A CB 0.255 19.276 19.000 0.036 0.000 0.846 415 A HN 0.738 nan 8.150 nan 0.000 0.486 416 A N -1.580 121.318 122.820 0.131 0.000 2.599 416 A HA 0.698 4.993 4.320 -0.043 0.000 0.290 416 A C -0.508 177.190 177.584 0.190 0.000 1.101 416 A CA -0.343 51.766 52.037 0.120 0.000 0.674 416 A CB 0.452 19.494 19.000 0.071 0.000 1.277 416 A HN 0.188 nan 8.150 nan 0.000 0.419 417 S N 0.283 116.002 115.700 0.032 0.000 2.549 417 S HA 0.699 5.143 4.470 -0.043 0.000 0.297 417 S C -0.655 173.722 174.600 -0.372 0.000 1.115 417 S CA -0.439 57.709 58.200 -0.087 0.000 1.059 417 S CB 0.922 64.082 63.200 -0.066 0.000 1.046 417 S HN 0.468 nan 8.310 nan 0.000 0.506 418 I N 3.192 123.325 120.570 -0.729 0.000 2.382 418 I HA 0.410 4.554 4.170 -0.043 0.000 0.286 418 I C -0.751 175.001 176.117 -0.609 0.000 1.002 418 I CA -0.563 60.218 61.300 -0.864 0.000 1.135 418 I CB 1.215 38.327 38.000 -1.479 0.000 1.288 418 I HN 0.279 nan 8.210 nan 0.000 0.448 419 V N 6.499 126.159 119.914 -0.422 0.000 2.487 419 V HA 0.414 4.508 4.120 -0.043 0.000 0.298 419 V C 0.364 176.327 176.094 -0.218 0.000 1.028 419 V CA -0.860 61.272 62.300 -0.281 0.000 0.860 419 V CB 2.306 34.016 31.823 -0.189 0.000 0.991 419 V HN 0.438 nan 8.190 nan 0.000 0.427 420 L N 4.227 125.354 121.223 -0.160 0.000 2.499 420 L HA 0.256 4.570 4.340 -0.043 0.000 0.273 420 L C 1.566 178.405 176.870 -0.053 0.000 1.195 420 L CA 0.276 55.079 54.840 -0.062 0.000 0.882 420 L CB 0.270 42.329 42.059 -0.001 0.000 1.133 420 L HN 0.737 nan 8.230 nan 0.000 0.483 421 R N 1.928 122.402 120.500 -0.043 0.000 2.254 421 R HA 0.049 4.363 4.340 -0.043 0.000 0.195 421 R C 0.041 176.339 176.300 -0.002 0.000 0.957 421 R CA 0.409 56.491 56.100 -0.030 0.000 1.024 421 R CB 0.534 30.806 30.300 -0.047 0.000 0.952 421 R HN 0.868 nan 8.270 nan 0.000 0.484 422 E N -1.037 119.164 120.200 0.002 0.000 2.447 422 E HA 0.217 4.541 4.350 -0.043 0.000 0.279 422 E C -1.588 175.022 176.600 0.017 0.000 1.053 422 E CA -1.095 55.313 56.400 0.012 0.000 0.840 422 E CB 0.682 30.390 29.700 0.012 0.000 1.409 422 E HN -0.193 nan 8.360 nan 0.000 0.461 423 D N 0.924 121.335 120.400 0.019 0.000 2.339 423 D HA 0.172 4.786 4.640 -0.043 0.000 0.245 423 D C -0.318 175.989 176.300 0.012 0.000 1.115 423 D CA 0.155 54.172 54.000 0.030 0.000 0.917 423 D CB 0.236 41.055 40.800 0.032 0.000 1.192 423 D HN 0.481 nan 8.370 nan 0.000 0.428 424 N N 0.083 118.806 118.700 0.039 0.000 2.610 424 N HA -0.166 4.548 4.740 -0.043 0.000 0.271 424 N C -1.008 174.432 175.510 -0.116 0.000 1.146 424 N CA 0.348 53.406 53.050 0.013 0.000 0.711 424 N CB -1.519 36.964 38.487 -0.006 0.000 0.883 424 N HN 0.282 nan 8.380 nan 0.000 0.548 425 C N 1.026 120.307 119.300 -0.032 0.000 2.341 425 C HA 0.455 4.889 4.460 -0.043 0.000 0.338 425 C C 0.847 175.712 174.990 -0.209 0.000 1.257 425 C CA -0.529 58.354 59.018 -0.224 0.000 1.883 425 C CB 0.636 28.325 27.740 -0.086 0.000 2.334 425 C HN 0.467 nan 8.230 nan 0.000 0.524 426 H N 0.789 119.520 119.070 -0.565 0.000 2.524 426 H HA 0.650 5.180 4.556 -0.043 0.000 0.353 426 H C -1.105 173.733 175.328 -0.817 0.000 1.136 426 H CA -0.435 55.316 56.048 -0.495 0.000 1.193 426 H CB 1.506 31.216 29.762 -0.086 0.000 1.558 426 H HN 0.526 nan 8.280 nan 0.000 0.515 427 F N 1.307 121.178 119.950 -0.131 0.000 2.613 427 F HA 0.326 4.828 4.527 -0.042 0.000 0.314 427 F C -0.905 174.811 175.800 -0.140 0.000 1.075 427 F CA -0.990 56.980 58.000 -0.051 0.000 0.945 427 F CB 1.462 40.527 39.000 0.107 0.000 1.310 427 F HN 0.223 nan 8.300 nan 0.000 0.467 428 L N 2.324 123.599 121.223 0.086 0.000 2.317 428 L HA 0.617 4.932 4.340 -0.043 0.000 0.281 428 L C -0.579 176.179 176.870 -0.186 0.000 1.024 428 L CA -0.486 54.337 54.840 -0.029 0.000 0.810 428 L CB 1.515 43.524 42.059 -0.084 0.000 1.240 428 L HN 0.639 nan 8.230 nan 0.000 0.427 429 R N 2.955 123.318 120.500 -0.230 0.000 2.621 429 R HA 0.790 5.104 4.340 -0.043 0.000 0.292 429 R C -1.912 174.216 176.300 -0.287 0.000 0.969 429 R CA -0.617 55.224 56.100 -0.432 0.000 0.887 429 R CB 1.905 31.899 30.300 -0.510 0.000 1.180 429 R HN 0.436 nan 8.270 nan 0.000 0.450 430 V N 4.022 123.765 119.914 -0.286 0.000 2.444 430 V HA 0.278 4.373 4.120 -0.043 0.000 0.294 430 V C -0.851 175.201 176.094 -0.070 0.000 1.022 430 V CA -0.891 61.347 62.300 -0.103 0.000 0.850 430 V CB 1.725 33.538 31.823 -0.017 0.000 0.992 430 V HN 0.758 nan 8.190 nan 0.000 0.426 431 D N 2.827 123.215 120.400 -0.020 0.000 2.225 431 D HA 0.259 4.873 4.640 -0.043 0.000 0.249 431 D C 0.926 177.270 176.300 0.073 0.000 1.052 431 D CA -0.514 53.488 54.000 0.002 0.000 0.909 431 D CB 2.005 42.805 40.800 0.001 0.000 1.186 431 D HN 0.506 nan 8.370 nan 0.000 0.431 432 K N 1.246 121.684 120.400 0.062 0.000 2.103 432 K HA -0.179 4.115 4.320 -0.043 0.000 0.207 432 K C 1.306 177.974 176.600 0.113 0.000 1.048 432 K CA 1.242 57.591 56.287 0.104 0.000 0.930 432 K CB 0.271 32.804 32.500 0.056 0.000 0.716 432 K HN 0.265 nan 8.250 nan 0.000 0.444 433 E N 1.098 121.340 120.200 0.071 0.000 2.051 433 E HA -0.183 4.142 4.350 -0.043 0.000 0.192 433 E C 1.677 178.318 176.600 0.068 0.000 0.991 433 E CA 1.389 57.822 56.400 0.055 0.000 0.799 433 E CB -0.185 29.537 29.700 0.036 0.000 0.748 433 E HN 0.443 nan 8.360 nan 0.000 0.449 434 D N -0.183 120.270 120.400 0.089 0.000 2.149 434 D HA -0.115 4.499 4.640 -0.043 0.000 0.201 434 D C 1.758 178.148 176.300 0.150 0.000 0.972 434 D CA 0.404 54.462 54.000 0.098 0.000 0.835 434 D CB -0.446 40.410 40.800 0.094 0.000 0.966 434 D HN 0.097 nan 8.370 nan 0.000 0.476 435 F N 2.144 122.109 119.950 0.025 0.000 2.134 435 F HA -0.127 4.374 4.527 -0.043 0.000 0.299 435 F C 1.853 177.664 175.800 0.019 0.000 1.097 435 F CA 1.078 59.099 58.000 0.034 0.000 1.264 435 F CB -0.203 38.823 39.000 0.042 0.000 1.001 435 F HN -0.148 nan 8.300 nan 0.000 0.479 436 N N 0.203 118.910 118.700 0.011 0.000 2.188 436 N HA -0.151 4.563 4.740 -0.043 0.000 0.184 436 N C 2.139 177.589 175.510 -0.101 0.000 1.018 436 N CA 0.788 53.782 53.050 -0.093 0.000 0.858 436 N CB -0.571 37.911 38.487 -0.008 0.000 0.989 436 N HN 0.280 nan 8.380 nan 0.000 0.426 437 R N 1.209 121.682 120.500 -0.046 0.000 2.091 437 R HA -0.055 4.259 4.340 -0.043 0.000 0.238 437 R C 1.984 178.243 176.300 -0.068 0.000 1.136 437 R CA 0.959 57.036 56.100 -0.039 0.000 0.959 437 R CB -0.351 29.944 30.300 -0.008 0.000 0.856 437 R HN 0.226 nan 8.270 nan 0.000 0.437 438 I N 0.916 121.429 120.570 -0.095 0.000 2.163 438 I HA -0.300 3.845 4.170 -0.043 0.000 0.240 438 I C 2.436 178.447 176.117 -0.177 0.000 1.081 438 I CA 0.981 62.211 61.300 -0.117 0.000 1.353 438 I CB -0.337 37.596 38.000 -0.111 0.000 1.054 438 I HN 0.180 nan 8.210 nan 0.000 0.407 439 L N 0.955 121.994 121.223 -0.308 0.000 2.089 439 L HA -0.245 4.069 4.340 -0.043 0.000 0.213 439 L C 2.855 179.632 176.870 -0.155 0.000 1.079 439 L CA 1.788 56.456 54.840 -0.287 0.000 0.758 439 L CB -0.784 41.050 42.059 -0.376 0.000 0.891 439 L HN 0.446 nan 8.230 nan 0.000 0.433 440 R N -0.936 119.492 120.500 -0.120 0.000 2.140 440 R HA -0.057 4.258 4.340 -0.043 0.000 0.213 440 R C 1.491 177.755 176.300 -0.060 0.000 1.059 440 R CA 1.064 57.119 56.100 -0.076 0.000 1.000 440 R CB -0.525 29.739 30.300 -0.060 0.000 0.910 440 R HN 0.146 nan 8.270 nan 0.000 0.455 441 D N 1.569 121.932 120.400 -0.062 0.000 2.182 441 D HA -0.124 4.490 4.640 -0.043 0.000 0.201 441 D C 1.818 178.093 176.300 -0.043 0.000 0.986 441 D CA 1.569 55.542 54.000 -0.045 0.000 0.847 441 D CB 0.257 41.033 40.800 -0.041 0.000 0.942 441 D HN 0.256 nan 8.370 nan 0.000 0.467 442 V N -1.868 118.014 119.914 -0.054 0.000 3.623 442 V HA 0.143 4.238 4.120 -0.043 0.000 0.271 442 V C 1.596 177.667 176.094 -0.040 0.000 1.248 442 V CA 0.600 62.874 62.300 -0.044 0.000 1.156 442 V CB 0.186 31.979 31.823 -0.049 0.000 0.870 442 V HN -0.121 nan 8.190 nan 0.000 0.453 443 E N 1.724 121.898 120.200 -0.043 0.000 2.385 443 E HA 0.343 4.667 4.350 -0.043 0.000 0.194 443 E C 1.300 177.883 176.600 -0.027 0.000 1.013 443 E CA 0.663 57.042 56.400 -0.036 0.000 0.866 443 E CB -0.072 29.605 29.700 -0.039 0.000 0.832 443 E HN 0.731 nan 8.360 nan 0.000 0.500 444 A N 1.779 124.582 122.820 -0.027 0.000 2.666 444 A HA 0.404 4.699 4.320 -0.043 0.000 0.301 444 A C -0.537 177.035 177.584 -0.019 0.000 1.470 444 A CA -0.363 51.660 52.037 -0.022 0.000 1.159 444 A CB -1.024 17.963 19.000 -0.022 0.000 1.116 444 A HN 0.367 nan 8.150 nan 0.000 0.548 445 N N 0.000 118.690 118.700 -0.017 0.000 1.763 445 N HA 0.000 4.714 4.740 -0.043 0.000 0.220 445 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 445 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 445 N HN 0.000 nan 8.380 nan 0.000 0.667