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 2v0d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.359 32.600 -0.401 0.000 1.302 2 E N 0.288 120.464 120.200 -0.040 0.000 2.510 2 E HA -0.100 4.271 4.350 0.035 0.000 0.202 2 E C 0.091 176.649 176.600 -0.071 0.000 1.072 2 E CA 1.518 57.890 56.400 -0.047 0.000 0.883 2 E CB -0.729 28.940 29.700 -0.050 0.000 0.818 2 E HN 0.774 nan 8.360 nan 0.000 0.548 3 N N -0.247 118.404 118.700 -0.082 0.000 2.412 3 N HA 0.130 4.891 4.740 0.035 0.000 0.184 3 N C -0.679 174.491 175.510 -0.566 0.000 1.101 3 N CA 0.267 53.141 53.050 -0.293 0.000 0.881 3 N CB 0.097 38.385 38.487 -0.332 0.000 0.969 3 N HN 0.037 nan 8.380 nan 0.000 0.459 4 F N 0.252 120.144 119.950 -0.097 0.000 2.565 4 F HA 0.385 4.933 4.527 0.035 0.000 0.313 4 F C -0.168 175.576 175.800 -0.095 0.000 1.091 4 F CA -1.109 56.836 58.000 -0.091 0.000 0.915 4 F CB 1.911 40.849 39.000 -0.103 0.000 1.208 4 F HN -0.213 nan 8.300 nan 0.000 0.453 5 Q N 3.750 123.609 119.800 0.099 0.000 2.333 5 Q HA 0.332 4.693 4.340 0.035 0.000 0.268 5 Q C -1.222 174.799 176.000 0.035 0.000 1.007 5 Q CA -0.847 54.973 55.803 0.029 0.000 0.810 5 Q CB 1.510 30.247 28.738 -0.002 0.000 1.264 5 Q HN 0.647 nan 8.270 nan 0.000 0.452 6 K N 2.890 123.284 120.400 -0.010 0.000 2.412 6 K HA 0.056 4.397 4.320 0.035 0.000 0.284 6 K C 0.553 177.194 176.600 0.069 0.000 1.046 6 K CA -0.198 56.094 56.287 0.008 0.000 0.999 6 K CB 1.186 33.594 32.500 -0.153 0.000 0.941 6 K HN 0.464 nan 8.250 nan 0.000 0.474 7 V N 2.678 122.649 119.914 0.096 0.000 2.492 7 V HA -0.100 4.041 4.120 0.035 0.000 0.241 7 V C 0.374 176.520 176.094 0.087 0.000 1.041 7 V CA 1.125 63.455 62.300 0.050 0.000 1.057 7 V CB -0.257 31.548 31.823 -0.029 0.000 0.711 7 V HN 0.935 nan 8.190 nan 0.000 0.468 8 E N -1.051 119.233 120.200 0.139 0.000 2.388 8 E HA 0.355 4.726 4.350 0.035 0.000 0.280 8 E C -1.030 175.551 176.600 -0.033 0.000 1.019 8 E CA -0.901 55.557 56.400 0.098 0.000 0.806 8 E CB 1.434 31.149 29.700 0.026 0.000 1.246 8 E HN 0.037 nan 8.360 nan 0.000 0.443 9 K N 2.077 122.306 120.400 -0.285 0.000 2.402 9 K HA 0.167 4.508 4.320 0.035 0.000 0.285 9 K C 0.282 176.701 176.600 -0.302 0.000 1.054 9 K CA 0.060 55.922 56.287 -0.708 0.000 1.001 9 K CB 0.365 32.539 32.500 -0.543 0.000 0.946 9 K HN 0.569 nan 8.250 nan 0.000 0.473 10 I N 2.384 122.804 120.570 -0.251 0.000 2.277 10 I HA 0.017 4.208 4.170 0.035 0.000 0.243 10 I C 1.241 177.304 176.117 -0.091 0.000 1.094 10 I CA 1.151 62.401 61.300 -0.084 0.000 1.393 10 I CB 0.133 38.135 38.000 0.002 0.000 1.078 10 I HN 0.875 nan 8.210 nan 0.000 0.417 11 G N -0.388 108.343 108.800 -0.115 0.000 2.325 11 G HA2 0.230 4.211 3.960 0.035 0.000 0.295 11 G HA3 0.230 4.211 3.960 0.035 0.000 0.295 11 G C -1.676 173.214 174.900 -0.016 0.000 1.274 11 G CA -0.645 44.417 45.100 -0.063 0.000 0.857 11 G HN -0.089 nan 8.290 nan 0.000 0.499 12 E N 0.387 120.601 120.200 0.023 0.000 2.145 12 E HA 0.515 4.886 4.350 0.035 0.000 0.262 12 E C 0.411 177.061 176.600 0.083 0.000 0.883 12 E CA -0.394 56.087 56.400 0.134 0.000 0.748 12 E CB 1.615 31.364 29.700 0.083 0.000 1.140 12 E HN 0.773 nan 8.360 nan 0.000 0.417 13 G N 1.377 110.228 108.800 0.084 0.000 2.563 13 G HA2 0.119 4.100 3.960 0.035 0.000 0.283 13 G HA3 0.119 4.100 3.960 0.035 0.000 0.283 13 G C 0.992 175.870 174.900 -0.037 0.000 1.309 13 G CA -0.222 44.884 45.100 0.010 0.000 1.022 13 G HN 0.323 nan 8.290 nan 0.000 0.501 14 T N -0.316 114.115 114.554 -0.205 0.000 2.653 14 T HA -0.213 4.158 4.350 0.035 0.000 0.268 14 T C 1.830 176.233 174.700 -0.494 0.000 1.035 14 T CA 2.145 63.964 62.100 -0.468 0.000 1.154 14 T CB -0.371 67.944 68.868 -0.922 0.000 0.862 14 T HN 0.464 nan 8.240 nan 0.000 0.441 15 Y N 1.017 121.301 120.300 -0.028 0.000 2.482 15 Y HA 0.470 5.042 4.550 0.037 0.000 0.270 15 Y C 1.543 177.271 175.900 -0.288 0.000 1.152 15 Y CA -0.041 57.962 58.100 -0.161 0.000 1.292 15 Y CB 0.144 38.453 38.460 -0.252 0.000 1.070 15 Y HN 0.432 nan 8.280 nan 0.000 0.528 16 G N -0.767 107.908 108.800 -0.208 0.000 2.350 16 G HA2 0.132 4.112 3.960 0.035 0.000 0.282 16 G HA3 0.132 4.112 3.960 0.035 0.000 0.282 16 G C -1.665 173.061 174.900 -0.290 0.000 1.314 16 G CA -0.639 44.052 45.100 -0.682 0.000 0.915 16 G HN -0.063 nan 8.290 nan 0.000 0.499 17 V N -0.310 119.444 119.914 -0.266 0.000 2.811 17 V HA 0.569 4.710 4.120 0.035 0.000 0.302 17 V C 0.145 176.311 176.094 0.120 0.000 1.063 17 V CA -0.143 62.206 62.300 0.082 0.000 1.088 17 V CB 1.210 33.167 31.823 0.224 0.000 0.982 17 V HN 0.983 nan 8.190 nan 0.000 0.485 18 V N 7.304 127.262 119.914 0.074 0.000 2.444 18 V HA 0.474 4.615 4.120 0.035 0.000 0.294 18 V C -1.035 175.045 176.094 -0.023 0.000 1.022 18 V CA -0.604 61.746 62.300 0.082 0.000 0.850 18 V CB 1.380 33.228 31.823 0.042 0.000 0.992 18 V HN 0.819 nan 8.190 nan 0.000 0.426 19 Y N 2.645 122.991 120.300 0.075 0.000 2.393 19 Y HA 0.447 5.020 4.550 0.038 0.000 0.341 19 Y C 0.376 176.322 175.900 0.077 0.000 0.988 19 Y CA -0.778 57.360 58.100 0.063 0.000 1.078 19 Y CB 1.952 40.434 38.460 0.037 0.000 1.203 19 Y HN 0.531 nan 8.280 nan 0.000 0.453 20 K N 2.759 123.258 120.400 0.164 0.000 2.379 20 K HA 0.673 5.014 4.320 0.035 0.000 0.284 20 K C -0.922 175.706 176.600 0.046 0.000 1.044 20 K CA 0.023 56.322 56.287 0.020 0.000 0.974 20 K CB 0.238 32.618 32.500 -0.200 0.000 0.962 20 K HN 0.785 nan 8.250 nan 0.000 0.474 21 A N 4.321 127.150 122.820 0.016 0.000 2.532 21 A HA 0.606 4.947 4.320 0.035 0.000 0.290 21 A C -1.367 176.257 177.584 0.067 0.000 1.143 21 A CA -0.927 51.151 52.037 0.069 0.000 0.728 21 A CB 1.527 20.593 19.000 0.111 0.000 1.317 21 A HN 0.810 nan 8.150 nan 0.000 0.414 22 R N 1.081 121.644 120.500 0.105 0.000 2.513 22 R HA 0.280 4.641 4.340 0.035 0.000 0.301 22 R C -1.265 175.069 176.300 0.056 0.000 0.968 22 R CA -0.674 55.462 56.100 0.060 0.000 0.872 22 R CB 1.060 31.356 30.300 -0.007 0.000 1.177 22 R HN 0.755 nan 8.270 nan 0.000 0.444 23 N N 3.709 122.406 118.700 -0.004 0.000 2.400 23 N HA -0.021 4.740 4.740 0.035 0.000 0.278 23 N C 0.347 175.707 175.510 -0.250 0.000 1.247 23 N CA 0.466 53.336 53.050 -0.300 0.000 0.970 23 N CB 0.737 39.073 38.487 -0.252 0.000 1.312 23 N HN 0.603 nan 8.380 nan 0.000 0.488 24 K N 2.225 122.464 120.400 -0.269 0.000 2.293 24 K HA -0.097 4.243 4.320 0.035 0.000 0.204 24 K C 0.355 176.866 176.600 -0.150 0.000 1.045 24 K CA 1.054 57.239 56.287 -0.169 0.000 0.933 24 K CB 0.149 32.555 32.500 -0.157 0.000 0.736 24 K HN 0.547 nan 8.250 nan 0.000 0.463 25 L N -0.353 120.756 121.223 -0.189 0.000 3.132 25 L HA 0.085 4.445 4.340 0.035 0.000 0.333 25 L C 0.437 177.227 176.870 -0.133 0.000 1.293 25 L CA -0.187 54.570 54.840 -0.138 0.000 0.809 25 L CB 1.284 43.268 42.059 -0.125 0.000 1.244 25 L HN 0.077 nan 8.230 nan 0.000 0.586 26 T N -5.492 108.983 114.554 -0.132 0.000 3.147 26 T HA 0.201 4.572 4.350 0.035 0.000 0.275 26 T C 1.301 175.966 174.700 -0.059 0.000 0.879 26 T CA 0.787 62.838 62.100 -0.083 0.000 0.863 26 T CB 0.930 69.756 68.868 -0.070 0.000 1.236 26 T HN 0.308 nan 8.240 nan 0.000 0.582 27 G N 2.400 111.157 108.800 -0.072 0.000 2.184 27 G HA2 -0.275 3.706 3.960 0.035 0.000 0.264 27 G HA3 -0.275 3.706 3.960 0.035 0.000 0.264 27 G C -0.124 174.765 174.900 -0.019 0.000 0.975 27 G CA 0.463 45.536 45.100 -0.045 0.000 0.642 27 G HN 1.101 nan 8.290 nan 0.000 0.536 28 E N 0.364 120.561 120.200 -0.005 0.000 2.373 28 E HA 0.499 4.870 4.350 0.035 0.000 0.267 28 E C -0.036 176.591 176.600 0.045 0.000 1.032 28 E CA -0.710 55.708 56.400 0.030 0.000 0.889 28 E CB 1.814 31.546 29.700 0.053 0.000 0.984 28 E HN 0.143 nan 8.360 nan 0.000 0.425 29 V N 3.589 123.522 119.914 0.032 0.000 2.498 29 V HA 0.299 4.440 4.120 0.035 0.000 0.279 29 V C 0.298 176.426 176.094 0.057 0.000 1.048 29 V CA -0.366 61.918 62.300 -0.026 0.000 0.967 29 V CB 0.933 32.676 31.823 -0.134 0.000 0.988 29 V HN 0.635 nan 8.190 nan 0.000 0.473 30 V N 2.513 122.466 119.914 0.064 0.000 3.130 30 V HA 0.985 5.126 4.120 0.035 0.000 0.310 30 V C -0.177 176.059 176.094 0.236 0.000 1.158 30 V CA -0.995 61.418 62.300 0.189 0.000 1.029 30 V CB 2.054 33.989 31.823 0.187 0.000 1.057 30 V HN 1.024 nan 8.190 nan 0.000 0.436 31 A N 3.352 126.376 122.820 0.340 0.000 2.302 31 A HA 0.733 5.074 4.320 0.035 0.000 0.295 31 A C -0.475 177.249 177.584 0.233 0.000 1.235 31 A CA -0.410 51.822 52.037 0.325 0.000 0.876 31 A CB 0.094 19.273 19.000 0.299 0.000 1.133 31 A HN 1.089 nan 8.150 nan 0.000 0.533 32 L N 3.460 124.784 121.223 0.169 0.000 2.272 32 L HA 0.399 4.760 4.340 0.035 0.000 0.289 32 L C -0.350 176.627 176.870 0.179 0.000 1.032 32 L CA -0.320 54.570 54.840 0.083 0.000 0.810 32 L CB 1.139 43.181 42.059 -0.029 0.000 1.205 32 L HN 0.684 nan 8.230 nan 0.000 0.422 33 K N 5.009 125.519 120.400 0.184 0.000 2.358 33 K HA 0.336 4.676 4.320 0.035 0.000 0.260 33 K C -0.762 175.896 176.600 0.097 0.000 0.956 33 K CA -0.864 55.528 56.287 0.174 0.000 0.834 33 K CB 2.095 34.742 32.500 0.244 0.000 1.102 33 K HN 0.271 nan 8.250 nan 0.000 0.431 34 K N 4.771 125.194 120.400 0.037 0.000 2.262 34 K HA 0.243 4.584 4.320 0.035 0.000 0.282 34 K C -0.481 175.969 176.600 -0.249 0.000 1.066 34 K CA -0.515 55.699 56.287 -0.122 0.000 0.901 34 K CB 0.543 33.015 32.500 -0.047 0.000 1.089 34 K HN 0.552 nan 8.250 nan 0.000 0.476 35 I N 3.796 124.146 120.570 -0.366 0.000 2.331 35 I HA 0.182 4.373 4.170 0.035 0.000 0.292 35 I C 0.925 176.805 176.117 -0.395 0.000 0.998 35 I CA -0.338 60.704 61.300 -0.431 0.000 1.267 35 I CB 0.927 38.546 38.000 -0.635 0.000 1.386 35 I HN 0.504 nan 8.210 nan 0.000 0.476 36 R N 5.629 125.929 120.500 -0.332 0.000 2.229 36 R HA 0.782 5.143 4.340 0.035 0.000 0.328 36 R C -0.319 175.875 176.300 -0.177 0.000 1.009 36 R CA -0.287 55.669 56.100 -0.240 0.000 0.864 36 R CB 0.342 30.510 30.300 -0.220 0.000 1.085 36 R HN 0.688 nan 8.270 nan 0.000 0.453 45 P HA 0.044 nan 4.420 nan 0.000 0.261 45 P C 1.205 178.488 177.300 -0.028 0.000 1.165 45 P CA 0.806 63.900 63.100 -0.009 0.000 0.759 45 P CB 0.613 32.314 31.700 0.003 0.000 0.772 46 S N 1.242 116.936 115.700 -0.010 0.000 2.407 46 S HA -0.252 4.239 4.470 0.035 0.000 0.235 46 S C 1.864 176.448 174.600 -0.027 0.000 1.036 46 S CA 1.982 60.174 58.200 -0.012 0.000 1.013 46 S CB -1.173 62.029 63.200 0.002 0.000 0.820 46 S HN 0.580 nan 8.310 nan 0.000 0.476 47 T N 1.270 115.808 114.554 -0.027 0.000 2.851 47 T HA 0.215 4.585 4.350 0.035 0.000 0.262 47 T C 1.975 176.638 174.700 -0.062 0.000 1.043 47 T CA 1.279 63.358 62.100 -0.035 0.000 1.140 47 T CB -0.787 68.067 68.868 -0.025 0.000 0.872 47 T HN 0.602 nan 8.240 nan 0.000 0.446 48 A N 1.665 124.446 122.820 -0.065 0.000 1.930 48 A HA 0.057 4.398 4.320 0.035 0.000 0.217 48 A C 2.226 179.749 177.584 -0.102 0.000 1.175 48 A CA 1.117 53.093 52.037 -0.102 0.000 0.627 48 A CB -0.609 18.389 19.000 -0.004 0.000 0.815 48 A HN 0.522 nan 8.150 nan 0.000 0.443 49 I N 0.088 120.605 120.570 -0.087 0.000 2.163 49 I HA -0.235 3.956 4.170 0.035 0.000 0.243 49 I C 2.561 178.640 176.117 -0.063 0.000 1.085 49 I CA 1.574 62.821 61.300 -0.088 0.000 1.347 49 I CB -1.309 36.635 38.000 -0.094 0.000 1.044 49 I HN 0.385 nan 8.210 nan 0.000 0.408 50 R N 0.322 120.789 120.500 -0.054 0.000 2.096 50 R HA -0.142 4.218 4.340 0.035 0.000 0.235 50 R C 2.028 178.295 176.300 -0.055 0.000 1.127 50 R CA 0.901 56.975 56.100 -0.043 0.000 0.968 50 R CB -0.151 30.130 30.300 -0.032 0.000 0.861 50 R HN 0.393 nan 8.270 nan 0.000 0.440 51 E N 0.526 120.677 120.200 -0.082 0.000 2.158 51 E HA -0.067 4.304 4.350 0.035 0.000 0.191 51 E C 2.031 178.566 176.600 -0.108 0.000 0.982 51 E CA 0.692 57.033 56.400 -0.099 0.000 0.823 51 E CB 0.070 29.687 29.700 -0.138 0.000 0.766 51 E HN 0.243 nan 8.360 nan 0.000 0.468 52 I N 0.977 121.474 120.570 -0.122 0.000 2.353 52 I HA -0.128 4.063 4.170 0.035 0.000 0.248 52 I C 2.100 178.183 176.117 -0.057 0.000 1.119 52 I CA 0.818 62.060 61.300 -0.098 0.000 1.417 52 I CB -1.202 36.753 38.000 -0.075 0.000 1.078 52 I HN -0.068 nan 8.210 nan 0.000 0.421 53 S N 1.262 116.932 115.700 -0.048 0.000 2.382 53 S HA -0.132 4.359 4.470 0.035 0.000 0.228 53 S C 1.993 176.575 174.600 -0.030 0.000 1.027 53 S CA 0.916 59.095 58.200 -0.033 0.000 0.991 53 S CB -0.346 62.840 63.200 -0.024 0.000 0.823 53 S HN 0.232 nan 8.310 nan 0.000 0.469 54 L N 1.425 122.628 121.223 -0.034 0.000 2.127 54 L HA -0.036 4.325 4.340 0.035 0.000 0.211 54 L C 2.027 178.881 176.870 -0.028 0.000 1.089 54 L CA 1.387 56.208 54.840 -0.032 0.000 0.757 54 L CB -0.865 41.174 42.059 -0.033 0.000 0.899 54 L HN 0.321 nan 8.230 nan 0.000 0.434 55 L N -1.278 119.934 121.223 -0.019 0.000 2.201 55 L HA -0.201 4.160 4.340 0.035 0.000 0.212 55 L C 2.378 179.256 176.870 0.013 0.000 1.105 55 L CA 0.896 55.743 54.840 0.012 0.000 0.775 55 L CB -0.467 41.615 42.059 0.038 0.000 0.913 55 L HN 0.223 nan 8.230 nan 0.000 0.440 56 K N -0.161 120.231 120.400 -0.013 0.000 2.280 56 K HA -0.151 4.190 4.320 0.035 0.000 0.202 56 K C 1.584 178.179 176.600 -0.008 0.000 1.047 56 K CA 0.867 57.142 56.287 -0.019 0.000 0.942 56 K CB 0.082 32.563 32.500 -0.031 0.000 0.739 56 K HN 0.248 nan 8.250 nan 0.000 0.457 57 E N 0.264 120.457 120.200 -0.012 0.000 2.474 57 E HA -0.016 4.355 4.350 0.035 0.000 0.194 57 E C 0.177 176.778 176.600 0.001 0.000 1.041 57 E CA 0.125 56.518 56.400 -0.012 0.000 0.874 57 E CB 0.187 29.872 29.700 -0.026 0.000 0.914 57 E HN 0.110 nan 8.360 nan 0.000 0.498 58 L N 2.379 123.611 121.223 0.015 0.000 2.389 58 L HA 0.189 4.549 4.340 0.035 0.000 0.265 58 L C -0.882 176.101 176.870 0.189 0.000 1.167 58 L CA 0.105 55.001 54.840 0.095 0.000 1.045 58 L CB -0.470 41.598 42.059 0.016 0.000 1.351 58 L HN -0.180 nan 8.230 nan 0.000 0.419 59 N N 2.351 121.124 118.700 0.121 0.000 2.392 59 N HA 0.484 5.245 4.740 0.035 0.000 0.283 59 N C -1.337 173.955 175.510 -0.364 0.000 1.003 59 N CA -0.681 52.331 53.050 -0.064 0.000 0.892 59 N CB 0.939 39.399 38.487 -0.046 0.000 1.193 59 N HN 0.518 nan 8.380 nan 0.000 0.487 60 H N 1.622 120.402 119.070 -0.483 0.000 3.085 60 H HA 0.242 4.818 4.556 0.034 0.000 0.356 60 H C -2.249 172.877 175.328 -0.336 0.000 1.178 60 H CA -1.588 54.065 56.048 -0.658 0.000 1.214 60 H CB 1.947 30.998 29.762 -1.185 0.000 1.881 60 H HN 0.285 nan 8.280 nan 0.000 0.538 61 P HA -0.105 nan 4.420 nan 0.000 0.224 61 P C -0.305 176.901 177.300 -0.156 0.000 1.142 61 P CA 1.214 64.090 63.100 -0.373 0.000 0.778 61 P CB 0.161 31.609 31.700 -0.420 0.000 0.764 62 N N -0.976 117.765 118.700 0.069 0.000 2.235 62 N HA 0.158 4.919 4.740 0.035 0.000 0.231 62 N C -0.384 175.172 175.510 0.077 0.000 1.177 62 N CA -0.226 52.883 53.050 0.098 0.000 0.874 62 N CB 0.529 39.089 38.487 0.123 0.000 1.097 62 N HN 0.003 nan 8.380 nan 0.000 0.518 63 I N 1.522 122.131 120.570 0.066 0.000 2.447 63 I HA 0.252 4.443 4.170 0.035 0.000 0.287 63 I C 0.130 176.286 176.117 0.065 0.000 1.023 63 I CA -0.910 60.427 61.300 0.061 0.000 1.083 63 I CB 1.645 39.658 38.000 0.022 0.000 1.245 63 I HN -0.247 nan 8.210 nan 0.000 0.434 64 V N 6.302 126.267 119.914 0.085 0.000 2.509 64 V HA -0.057 4.084 4.120 0.035 0.000 0.297 64 V C 0.994 177.224 176.094 0.228 0.000 1.014 64 V CA -0.100 62.262 62.300 0.103 0.000 1.127 64 V CB 0.054 31.888 31.823 0.018 0.000 0.925 64 V HN 0.669 nan 8.190 nan 0.000 0.480 65 K N 4.776 125.288 120.400 0.187 0.000 2.402 65 K HA 0.143 4.484 4.320 0.035 0.000 0.285 65 K C -0.352 176.377 176.600 0.215 0.000 1.054 65 K CA -0.625 55.758 56.287 0.161 0.000 1.001 65 K CB 0.355 32.904 32.500 0.081 0.000 0.946 65 K HN 0.543 nan 8.250 nan 0.000 0.473 66 L N 7.000 128.291 121.223 0.113 0.000 2.407 66 L HA 0.096 4.457 4.340 0.035 0.000 0.282 66 L C 0.447 177.224 176.870 -0.154 0.000 1.110 66 L CA 0.405 55.106 54.840 -0.232 0.000 0.863 66 L CB 0.371 42.277 42.059 -0.255 0.000 1.207 66 L HN 0.819 nan 8.230 nan 0.000 0.454 67 L N 3.056 124.185 121.223 -0.157 0.000 2.127 67 L HA 0.204 4.565 4.340 0.035 0.000 0.203 67 L C 0.358 177.191 176.870 -0.062 0.000 1.080 67 L CA 0.648 55.454 54.840 -0.057 0.000 0.768 67 L CB -0.126 41.937 42.059 0.006 0.000 0.924 67 L HN 0.615 nan 8.230 nan 0.000 0.444 68 D N -1.829 118.502 120.400 -0.114 0.000 2.622 68 D HA 0.365 5.026 4.640 0.035 0.000 0.255 68 D C -1.406 174.830 176.300 -0.107 0.000 1.246 68 D CA -0.220 53.739 54.000 -0.068 0.000 0.795 68 D CB 3.621 44.431 40.800 0.016 0.000 1.369 68 D HN -0.383 nan 8.370 nan 0.000 0.425 69 V N 2.161 122.050 119.914 -0.043 0.000 2.357 69 V HA 0.397 4.538 4.120 0.035 0.000 0.281 69 V C 0.028 176.157 176.094 0.058 0.000 1.015 69 V CA -0.629 61.663 62.300 -0.014 0.000 0.827 69 V CB 1.038 32.850 31.823 -0.017 0.000 1.018 69 V HN 0.339 nan 8.190 nan 0.000 0.432 70 I N 3.937 124.572 120.570 0.108 0.000 2.297 70 I HA 0.370 4.561 4.170 0.035 0.000 0.291 70 I C -0.135 176.150 176.117 0.279 0.000 1.033 70 I CA -0.458 60.949 61.300 0.179 0.000 1.253 70 I CB 0.518 38.619 38.000 0.168 0.000 1.396 70 I HN 0.544 nan 8.210 nan 0.000 0.476 71 H N 5.949 125.075 119.070 0.094 0.000 2.685 71 H HA 0.448 5.025 4.556 0.035 0.000 0.286 71 H C -0.588 174.792 175.328 0.087 0.000 1.102 71 H CA -0.591 55.502 56.048 0.074 0.000 1.254 71 H CB 0.517 30.299 29.762 0.034 0.000 1.397 71 H HN 0.716 nan 8.280 nan 0.000 0.473 72 T N 1.671 116.238 114.554 0.022 0.000 2.900 72 T HA 0.589 4.960 4.350 0.035 0.000 0.295 72 T C 0.039 174.690 174.700 -0.082 0.000 1.044 72 T CA -0.784 61.284 62.100 -0.054 0.000 0.995 72 T CB 2.521 71.419 68.868 0.050 0.000 1.072 72 T HN 0.531 nan 8.240 nan 0.000 0.473 73 E N 1.648 121.781 120.200 -0.112 0.000 3.259 73 E HA -0.264 4.106 4.350 0.035 0.000 0.332 73 E C -0.171 176.322 176.600 -0.179 0.000 1.477 73 E CA 1.685 58.030 56.400 -0.091 0.000 1.742 73 E CB -1.089 28.605 29.700 -0.009 0.000 1.842 73 E HN 0.915 nan 8.360 nan 0.000 0.499 74 N N 0.850 119.512 118.700 -0.063 0.000 2.467 74 N HA 0.229 4.990 4.740 0.035 0.000 0.278 74 N C -1.070 174.509 175.510 0.115 0.000 1.306 74 N CA -0.139 52.930 53.050 0.033 0.000 0.905 74 N CB 0.505 39.018 38.487 0.044 0.000 1.236 74 N HN 0.039 nan 8.380 nan 0.000 0.509 75 K N 0.779 121.222 120.400 0.072 0.000 2.318 75 K HA 0.478 4.819 4.320 0.035 0.000 0.249 75 K C -1.426 175.163 176.600 -0.018 0.000 0.942 75 K CA -0.997 55.277 56.287 -0.022 0.000 0.808 75 K CB 2.416 34.873 32.500 -0.072 0.000 1.189 75 K HN -0.107 nan 8.250 nan 0.000 0.428 76 L N 2.973 123.965 121.223 -0.386 0.000 2.376 76 L HA 0.435 4.796 4.340 0.035 0.000 0.275 76 L C -1.876 174.630 176.870 -0.607 0.000 0.987 76 L CA -0.398 54.257 54.840 -0.308 0.000 0.828 76 L CB 0.833 42.747 42.059 -0.242 0.000 1.249 76 L HN 0.485 nan 8.230 nan 0.000 0.409 77 Y N 5.047 125.333 120.300 -0.023 0.000 2.425 77 Y HA 0.705 5.276 4.550 0.034 0.000 0.344 77 Y C -0.645 175.204 175.900 -0.084 0.000 0.969 77 Y CA -0.862 57.197 58.100 -0.067 0.000 1.052 77 Y CB 1.818 40.219 38.460 -0.099 0.000 1.215 77 Y HN 0.351 nan 8.280 nan 0.000 0.451 78 L N 3.682 124.939 121.223 0.056 0.000 2.365 78 L HA 0.795 5.155 4.340 0.035 0.000 0.273 78 L C -1.065 175.732 176.870 -0.120 0.000 1.000 78 L CA -1.256 53.536 54.840 -0.079 0.000 0.819 78 L CB 1.812 43.851 42.059 -0.035 0.000 1.284 78 L HN 0.296 nan 8.230 nan 0.000 0.418 79 V N 2.318 122.067 119.914 -0.275 0.000 2.384 79 V HA 0.489 4.630 4.120 0.035 0.000 0.287 79 V C -0.571 175.361 176.094 -0.271 0.000 1.020 79 V CA -0.361 61.817 62.300 -0.204 0.000 0.850 79 V CB 1.196 32.910 31.823 -0.181 0.000 0.987 79 V HN 0.405 nan 8.190 nan 0.000 0.436 80 F N 1.298 121.273 119.950 0.043 0.000 2.538 80 F HA 0.437 4.988 4.527 0.039 0.000 0.325 80 F C 0.684 176.535 175.800 0.085 0.000 1.066 80 F CA -0.898 57.139 58.000 0.062 0.000 0.946 80 F CB 1.459 40.495 39.000 0.061 0.000 1.199 80 F HN 0.595 nan 8.300 nan 0.000 0.473 81 E N 2.337 122.698 120.200 0.268 0.000 2.829 81 E HA -0.163 4.207 4.350 0.035 0.000 0.264 81 E C -1.184 175.543 176.600 0.211 0.000 0.922 81 E CA 0.080 56.601 56.400 0.202 0.000 0.960 81 E CB 0.346 30.134 29.700 0.147 0.000 0.918 81 E HN 0.504 nan 8.360 nan 0.000 0.497 82 F N 5.338 125.318 119.950 0.050 0.000 2.420 82 F HA 0.331 4.880 4.527 0.037 0.000 0.352 82 F C -0.999 174.774 175.800 -0.045 0.000 1.108 82 F CA -0.704 57.284 58.000 -0.021 0.000 1.162 82 F CB 0.478 39.424 39.000 -0.090 0.000 1.118 82 F HN 0.365 nan 8.300 nan 0.000 0.510 83 L N 6.248 127.021 121.223 -0.750 0.000 2.334 83 L HA 0.317 4.678 4.340 0.035 0.000 0.276 83 L C 0.169 176.429 176.870 -1.017 0.000 1.014 83 L CA -0.377 54.105 54.840 -0.597 0.000 0.815 83 L CB 1.680 43.566 42.059 -0.288 0.000 1.268 83 L HN 0.625 nan 8.230 nan 0.000 0.428 84 H N -0.520 118.225 119.070 -0.542 0.000 2.563 84 H HA 0.262 4.838 4.556 0.033 0.000 0.264 84 H C -0.140 175.079 175.328 -0.182 0.000 0.957 84 H CA 0.205 56.069 56.048 -0.306 0.000 1.173 84 H CB 0.465 30.230 29.762 0.005 0.000 1.420 84 H HN 0.495 nan 8.280 nan 0.000 0.551 85 Q N 1.076 120.822 119.800 -0.090 0.000 2.340 85 Q HA 0.246 4.606 4.340 0.035 0.000 0.276 85 Q C -1.667 174.259 176.000 -0.122 0.000 1.048 85 Q CA -1.071 54.687 55.803 -0.074 0.000 0.832 85 Q CB 2.025 30.733 28.738 -0.050 0.000 1.373 85 Q HN 0.283 nan 8.270 nan 0.000 0.409 86 D N 1.577 121.931 120.400 -0.078 0.000 2.326 86 D HA 0.146 4.807 4.640 0.035 0.000 0.248 86 D C 0.504 176.795 176.300 -0.015 0.000 1.001 86 D CA -0.739 53.211 54.000 -0.082 0.000 0.961 86 D CB 0.984 41.737 40.800 -0.079 0.000 1.183 86 D HN 0.503 nan 8.370 nan 0.000 0.502 87 L N 0.471 121.677 121.223 -0.030 0.000 2.191 87 L HA -0.034 4.327 4.340 0.035 0.000 0.212 87 L C 2.012 178.954 176.870 0.121 0.000 1.103 87 L CA 1.726 56.610 54.840 0.073 0.000 0.769 87 L CB -0.590 41.475 42.059 0.010 0.000 0.908 87 L HN 0.630 nan 8.230 nan 0.000 0.438 88 K N -0.199 120.234 120.400 0.055 0.000 2.001 88 K HA -0.252 4.089 4.320 0.035 0.000 0.208 88 K C 2.291 178.938 176.600 0.077 0.000 1.048 88 K CA 1.737 58.060 56.287 0.060 0.000 0.932 88 K CB -0.180 32.334 32.500 0.024 0.000 0.715 88 K HN 0.226 nan 8.250 nan 0.000 0.437 89 K N -0.217 120.228 120.400 0.074 0.000 2.059 89 K HA -0.221 4.120 4.320 0.035 0.000 0.212 89 K C 1.974 178.658 176.600 0.140 0.000 1.050 89 K CA 1.909 58.248 56.287 0.087 0.000 0.927 89 K CB -0.373 32.173 32.500 0.077 0.000 0.714 89 K HN 0.161 nan 8.250 nan 0.000 0.447 90 F N 1.005 120.961 119.950 0.009 0.000 2.216 90 F HA -0.116 4.440 4.527 0.048 0.000 0.300 90 F C 1.918 177.747 175.800 0.048 0.000 1.085 90 F CA 1.459 59.477 58.000 0.030 0.000 1.326 90 F CB -0.053 38.980 39.000 0.056 0.000 1.027 90 F HN 0.075 nan 8.300 nan 0.000 0.497 91 M N -0.755 118.854 119.600 0.015 0.000 2.236 91 M HA -0.125 4.376 4.480 0.035 0.000 0.266 91 M C 1.656 177.916 176.300 -0.066 0.000 1.070 91 M CA 1.134 56.399 55.300 -0.059 0.000 1.137 91 M CB -0.462 32.163 32.600 0.043 0.000 1.378 91 M HN -0.039 nan 8.290 nan 0.000 0.426 92 D N 1.273 121.664 120.400 -0.015 0.000 2.106 92 D HA -0.145 4.516 4.640 0.035 0.000 0.194 92 D C 1.907 178.182 176.300 -0.042 0.000 0.988 92 D CA 1.919 55.912 54.000 -0.012 0.000 0.845 92 D CB -0.594 40.216 40.800 0.016 0.000 0.990 92 D HN 0.280 nan 8.370 nan 0.000 0.448 93 A N 0.050 122.847 122.820 -0.038 0.000 2.131 93 A HA -0.239 4.102 4.320 0.035 0.000 0.224 93 A C 2.051 179.565 177.584 -0.116 0.000 1.172 93 A CA 2.146 54.149 52.037 -0.057 0.000 0.672 93 A CB -0.498 18.483 19.000 -0.031 0.000 0.815 93 A HN 0.202 nan 8.150 nan 0.000 0.477 94 S N -1.666 113.919 115.700 -0.192 0.000 2.575 94 S HA 0.490 4.980 4.470 0.035 0.000 0.237 94 S C 1.630 176.154 174.600 -0.127 0.000 0.975 94 S CA 0.305 58.372 58.200 -0.222 0.000 0.960 94 S CB 0.286 63.232 63.200 -0.424 0.000 0.822 94 S HN 0.774 nan 8.310 nan 0.000 0.472 95 A N 1.387 124.158 122.820 -0.081 0.000 1.898 95 A HA 0.023 4.364 4.320 0.035 0.000 0.216 95 A C 1.800 179.357 177.584 -0.045 0.000 1.181 95 A CA 1.145 53.149 52.037 -0.054 0.000 0.620 95 A CB -0.494 18.486 19.000 -0.034 0.000 0.819 95 A HN 0.422 nan 8.150 nan 0.000 0.442 96 L N -0.836 120.364 121.223 -0.039 0.000 2.191 96 L HA -0.084 4.277 4.340 0.035 0.000 0.212 96 L C 2.464 179.314 176.870 -0.032 0.000 1.103 96 L CA 2.331 57.153 54.840 -0.030 0.000 0.769 96 L CB -0.495 41.552 42.059 -0.021 0.000 0.908 96 L HN 0.498 nan 8.230 nan 0.000 0.438 97 T N -2.209 112.321 114.554 -0.041 0.000 2.975 97 T HA 0.445 4.816 4.350 0.035 0.000 0.261 97 T C 0.664 175.337 174.700 -0.045 0.000 0.984 97 T CA 0.474 62.552 62.100 -0.038 0.000 0.911 97 T CB -0.087 68.763 68.868 -0.030 0.000 1.127 97 T HN 0.456 nan 8.240 nan 0.000 0.514 98 G N 1.712 110.475 108.800 -0.062 0.000 2.731 98 G HA2 -0.152 3.829 3.960 0.035 0.000 0.686 98 G HA3 -0.152 3.829 3.960 0.035 0.000 0.686 98 G C -0.483 174.372 174.900 -0.076 0.000 1.395 98 G CA -0.458 44.603 45.100 -0.064 0.000 0.870 98 G HN 0.608 nan 8.290 nan 0.000 0.591 99 I N 2.824 123.346 120.570 -0.079 0.000 2.668 99 I HA 0.130 4.321 4.170 0.035 0.000 0.285 99 I C -1.344 174.770 176.117 -0.005 0.000 1.168 99 I CA -1.153 60.114 61.300 -0.055 0.000 1.424 99 I CB 0.485 38.500 38.000 0.024 0.000 1.377 99 I HN 0.280 nan 8.210 nan 0.000 0.560 100 P HA -0.050 nan 4.420 nan 0.000 0.268 100 P C 0.537 177.846 177.300 0.014 0.000 1.205 100 P CA -0.345 62.757 63.100 0.004 0.000 0.771 100 P CB 0.634 32.334 31.700 0.001 0.000 0.858 101 L N 6.020 127.260 121.223 0.029 0.000 2.079 101 L HA -0.064 4.296 4.340 0.035 0.000 0.210 101 L C -1.066 175.822 176.870 0.029 0.000 1.081 101 L CA 2.287 57.164 54.840 0.062 0.000 0.752 101 L CB -2.226 39.879 42.059 0.076 0.000 0.896 101 L HN 0.304 nan 8.230 nan 0.000 0.433 102 P HA -0.163 nan 4.420 nan 0.000 0.218 102 P C 1.881 179.141 177.300 -0.067 0.000 1.148 102 P CA 1.238 64.307 63.100 -0.051 0.000 0.822 102 P CB -0.041 31.631 31.700 -0.048 0.000 0.784 103 L N -1.362 119.806 121.223 -0.091 0.000 2.162 103 L HA 0.044 4.405 4.340 0.035 0.000 0.205 103 L C 2.094 178.811 176.870 -0.255 0.000 1.086 103 L CA 1.261 55.961 54.840 -0.234 0.000 0.778 103 L CB -0.830 41.090 42.059 -0.232 0.000 0.928 103 L HN -0.160 nan 8.230 nan 0.000 0.446 104 I N -0.289 120.266 120.570 -0.025 0.000 2.163 104 I HA -0.354 3.837 4.170 0.035 0.000 0.243 104 I C 2.529 178.776 176.117 0.217 0.000 1.085 104 I CA 1.628 63.026 61.300 0.164 0.000 1.347 104 I CB -0.389 37.763 38.000 0.253 0.000 1.044 104 I HN 0.279 nan 8.210 nan 0.000 0.408 105 K N 0.465 120.956 120.400 0.151 0.000 2.032 105 K HA -0.236 4.105 4.320 0.035 0.000 0.209 105 K C 2.386 179.133 176.600 0.244 0.000 1.048 105 K CA 1.938 58.303 56.287 0.130 0.000 0.927 105 K CB -0.145 32.252 32.500 -0.171 0.000 0.712 105 K HN 0.149 nan 8.250 nan 0.000 0.441 106 S N -0.575 115.200 115.700 0.125 0.000 2.356 106 S HA -0.160 4.331 4.470 0.035 0.000 0.223 106 S C 1.920 176.710 174.600 0.316 0.000 1.032 106 S CA 1.077 59.387 58.200 0.183 0.000 1.005 106 S CB -0.374 62.852 63.200 0.043 0.000 0.867 106 S HN 0.363 nan 8.310 nan 0.000 0.449 107 Y N 1.273 121.660 120.300 0.145 0.000 2.114 107 Y HA -0.043 4.523 4.550 0.027 0.000 0.284 107 Y C 2.389 178.351 175.900 0.103 0.000 1.143 107 Y CA 0.689 58.853 58.100 0.107 0.000 1.135 107 Y CB -1.476 37.053 38.460 0.114 0.000 0.980 107 Y HN 0.278 nan 8.280 nan 0.000 0.499 108 L N -0.507 120.902 121.223 0.309 0.000 2.021 108 L HA -0.280 4.081 4.340 0.035 0.000 0.215 108 L C 2.305 179.264 176.870 0.148 0.000 1.074 108 L CA 1.786 56.752 54.840 0.209 0.000 0.760 108 L CB -1.208 40.940 42.059 0.148 0.000 0.889 108 L HN 0.185 nan 8.230 nan 0.000 0.433 109 F N -0.199 119.716 119.950 -0.059 0.000 2.146 109 F HA -0.198 4.349 4.527 0.033 0.000 0.298 109 F C 2.463 178.118 175.800 -0.241 0.000 1.096 109 F CA 1.800 59.505 58.000 -0.491 0.000 1.275 109 F CB -0.380 38.325 39.000 -0.492 0.000 1.008 109 F HN 0.222 nan 8.300 nan 0.000 0.480 110 Q N 0.208 119.924 119.800 -0.139 0.000 2.050 110 Q HA -0.180 4.181 4.340 0.035 0.000 0.202 110 Q C 2.369 178.291 176.000 -0.130 0.000 0.980 110 Q CA 1.999 57.706 55.803 -0.159 0.000 0.840 110 Q CB -0.365 28.382 28.738 0.014 0.000 0.898 110 Q HN 0.462 nan 8.270 nan 0.000 0.424 111 L N 0.324 121.511 121.223 -0.060 0.000 2.046 111 L HA -0.220 4.141 4.340 0.035 0.000 0.208 111 L C 2.313 179.134 176.870 -0.082 0.000 1.077 111 L CA 0.929 55.740 54.840 -0.048 0.000 0.747 111 L CB -0.422 41.634 42.059 -0.005 0.000 0.896 111 L HN 0.251 nan 8.230 nan 0.000 0.432 112 L N -0.844 120.311 121.223 -0.114 0.000 2.083 112 L HA -0.245 4.116 4.340 0.035 0.000 0.209 112 L C 2.689 179.434 176.870 -0.207 0.000 1.083 112 L CA 1.213 55.973 54.840 -0.133 0.000 0.752 112 L CB -0.423 41.555 42.059 -0.134 0.000 0.899 112 L HN 0.330 nan 8.230 nan 0.000 0.433 113 Q N -0.385 119.235 119.800 -0.299 0.000 2.020 113 Q HA -0.164 4.197 4.340 0.035 0.000 0.202 113 Q C 2.338 178.126 176.000 -0.354 0.000 0.982 113 Q CA 1.589 57.215 55.803 -0.294 0.000 0.838 113 Q CB -0.489 28.072 28.738 -0.294 0.000 0.899 113 Q HN 0.591 nan 8.270 nan 0.000 0.423 114 G N 0.978 109.589 108.800 -0.314 0.000 2.513 114 G HA2 -0.278 3.703 3.960 0.035 0.000 0.219 114 G HA3 -0.278 3.703 3.960 0.035 0.000 0.219 114 G C 1.374 176.073 174.900 -0.335 0.000 1.160 114 G CA 0.925 45.800 45.100 -0.376 0.000 0.767 114 G HN 0.200 nan 8.290 nan 0.000 0.571 115 L N 0.582 121.660 121.223 -0.242 0.000 2.017 115 L HA -0.098 4.263 4.340 0.035 0.000 0.208 115 L C 3.477 180.086 176.870 -0.436 0.000 1.073 115 L CA 1.153 55.760 54.840 -0.389 0.000 0.745 115 L CB -0.651 41.237 42.059 -0.285 0.000 0.894 115 L HN 0.325 nan 8.230 nan 0.000 0.432 116 A N -0.033 122.655 122.820 -0.220 0.000 1.917 116 A HA -0.294 4.047 4.320 0.035 0.000 0.219 116 A C 2.167 179.690 177.584 -0.100 0.000 1.182 116 A CA 1.878 53.855 52.037 -0.101 0.000 0.633 116 A CB -0.868 18.090 19.000 -0.069 0.000 0.819 116 A HN 0.416 nan 8.150 nan 0.000 0.448 117 F N 0.483 120.251 119.950 -0.302 0.000 2.031 117 F HA -0.234 4.313 4.527 0.034 0.000 0.295 117 F C 2.538 178.265 175.800 -0.123 0.000 1.133 117 F CA 1.849 59.702 58.000 -0.246 0.000 1.188 117 F CB -0.880 37.820 39.000 -0.500 0.000 0.974 117 F HN 0.294 nan 8.300 nan 0.000 0.473 118 C N 0.155 119.250 119.300 -0.341 0.000 2.425 118 C HA -0.192 4.289 4.460 0.035 0.000 0.277 118 C C 2.664 177.612 174.990 -0.070 0.000 1.280 118 C CA 1.479 60.274 59.018 -0.373 0.000 1.744 118 C CB -1.922 25.330 27.740 -0.812 0.000 1.989 118 C HN 0.562 nan 8.230 nan 0.000 0.491 119 H N 0.741 119.771 119.070 -0.067 0.000 2.457 119 H HA -0.114 4.463 4.556 0.034 0.000 0.294 119 H C 2.449 177.731 175.328 -0.077 0.000 1.064 119 H CA 1.370 57.418 56.048 0.001 0.000 1.330 119 H CB 0.059 29.851 29.762 0.049 0.000 1.395 119 H HN 0.623 nan 8.280 nan 0.000 0.541 120 S N 0.201 115.856 115.700 -0.076 0.000 2.406 120 S HA -0.156 4.335 4.470 0.035 0.000 0.228 120 S C 1.331 175.736 174.600 -0.325 0.000 1.020 120 S CA 1.037 59.106 58.200 -0.218 0.000 0.965 120 S CB -0.328 62.681 63.200 -0.319 0.000 0.798 120 S HN 0.539 nan 8.310 nan 0.000 0.488 121 H N 1.310 120.244 119.070 -0.226 0.000 2.533 121 H HA 0.423 5.000 4.556 0.034 0.000 0.271 121 H C 0.375 175.651 175.328 -0.086 0.000 1.000 121 H CA 0.050 55.985 56.048 -0.188 0.000 1.149 121 H CB 0.189 29.776 29.762 -0.292 0.000 1.375 121 H HN 0.103 nan 8.280 nan 0.000 0.582 122 R N -0.781 119.748 120.500 0.048 0.000 3.872 122 R HA -0.116 4.245 4.340 0.035 0.000 0.341 122 R C -1.027 175.350 176.300 0.127 0.000 1.172 122 R CA 0.359 56.502 56.100 0.072 0.000 0.901 122 R CB -2.673 27.649 30.300 0.037 0.000 1.422 122 R HN 0.132 nan 8.270 nan 0.000 0.523 123 V N 2.405 122.433 119.914 0.190 0.000 2.427 123 V HA 0.476 4.617 4.120 0.035 0.000 0.286 123 V C 1.151 177.550 176.094 0.509 0.000 1.034 123 V CA -0.573 61.890 62.300 0.272 0.000 0.893 123 V CB 2.041 33.995 31.823 0.220 0.000 0.982 123 V HN 0.091 nan 8.190 nan 0.000 0.452 124 L N 3.013 124.476 121.223 0.400 0.000 2.332 124 L HA 0.553 4.914 4.340 0.035 0.000 0.269 124 L C 1.200 178.094 176.870 0.041 0.000 1.016 124 L CA -0.812 54.251 54.840 0.372 0.000 0.809 124 L CB 1.178 43.372 42.059 0.225 0.000 1.280 124 L HN 0.661 nan 8.230 nan 0.000 0.447 125 H N 1.348 120.144 119.070 -0.455 0.000 2.300 125 H HA 0.069 4.648 4.556 0.037 0.000 0.312 125 H C 1.333 176.511 175.328 -0.249 0.000 1.057 125 H CA 1.349 56.915 56.048 -0.804 0.000 1.380 125 H CB 0.658 29.818 29.762 -1.004 0.000 1.424 125 H HN 0.659 nan 8.280 nan 0.000 0.534 126 R N 0.175 120.732 120.500 0.094 0.000 3.653 126 R HA -0.163 4.198 4.340 0.035 0.000 0.485 126 R C -0.763 175.610 176.300 0.122 0.000 0.840 126 R CA 1.393 57.539 56.100 0.078 0.000 1.409 126 R CB -1.585 28.753 30.300 0.062 0.000 2.089 126 R HN 0.466 nan 8.270 nan 0.000 0.482 127 D N 0.575 121.176 120.400 0.334 0.000 2.908 127 D HA 0.284 4.945 4.640 0.035 0.000 0.361 127 D C -0.041 176.255 176.300 -0.006 0.000 1.416 127 D CA -0.225 53.903 54.000 0.213 0.000 0.796 127 D CB 0.169 41.087 40.800 0.195 0.000 1.185 127 D HN 0.223 nan 8.370 nan 0.000 0.451 128 L N 1.647 122.730 121.223 -0.233 0.000 2.490 128 L HA 0.210 4.571 4.340 0.035 0.000 0.274 128 L C 0.644 177.325 176.870 -0.314 0.000 1.201 128 L CA 0.536 55.104 54.840 -0.453 0.000 0.869 128 L CB 0.392 42.251 42.059 -0.335 0.000 1.123 128 L HN 0.147 nan 8.230 nan 0.000 0.484 129 K N 2.029 122.181 120.400 -0.413 0.000 2.610 129 K HA 0.314 4.654 4.320 0.035 0.000 0.278 129 K C -2.884 173.471 176.600 -0.407 0.000 0.964 129 K CA -1.456 54.477 56.287 -0.590 0.000 0.859 129 K CB 1.492 33.793 32.500 -0.332 0.000 1.434 129 K HN -0.040 nan 8.250 nan 0.000 0.410 130 P HA -0.245 nan 4.420 nan 0.000 0.217 130 P C 1.235 178.458 177.300 -0.128 0.000 1.148 130 P CA 1.376 64.368 63.100 -0.180 0.000 0.834 130 P CB 0.195 31.852 31.700 -0.071 0.000 0.783 131 Q N -0.940 118.785 119.800 -0.125 0.000 2.170 131 Q HA -0.158 4.203 4.340 0.035 0.000 0.203 131 Q C 1.233 177.167 176.000 -0.109 0.000 0.976 131 Q CA 1.125 56.869 55.803 -0.099 0.000 0.858 131 Q CB -0.291 28.394 28.738 -0.089 0.000 0.907 131 Q HN 0.216 nan 8.270 nan 0.000 0.433 132 N N -0.286 118.335 118.700 -0.132 0.000 2.461 132 N HA 0.080 4.841 4.740 0.035 0.000 0.188 132 N C -0.514 174.915 175.510 -0.135 0.000 1.134 132 N CA 0.438 53.415 53.050 -0.120 0.000 0.878 132 N CB 0.292 38.685 38.487 -0.156 0.000 0.972 132 N HN 0.175 nan 8.380 nan 0.000 0.456 133 L N 0.996 122.129 121.223 -0.151 0.000 2.322 133 L HA 0.525 4.886 4.340 0.035 0.000 0.281 133 L C -0.538 176.226 176.870 -0.177 0.000 1.014 133 L CA -0.506 54.239 54.840 -0.159 0.000 0.815 133 L CB 1.768 43.727 42.059 -0.165 0.000 1.247 133 L HN -0.261 nan 8.230 nan 0.000 0.421 134 L N 5.045 126.149 121.223 -0.198 0.000 2.408 134 L HA 0.642 5.003 4.340 0.035 0.000 0.268 134 L C -0.506 176.213 176.870 -0.252 0.000 0.986 134 L CA -0.656 54.059 54.840 -0.209 0.000 0.820 134 L CB 2.508 44.453 42.059 -0.190 0.000 1.303 134 L HN 0.586 nan 8.230 nan 0.000 0.411 135 I N -0.078 120.329 120.570 -0.271 0.000 2.693 135 I HA 0.684 4.875 4.170 0.035 0.000 0.303 135 I C -0.879 175.119 176.117 -0.198 0.000 1.025 135 I CA -0.552 60.560 61.300 -0.312 0.000 1.086 135 I CB 2.099 39.816 38.000 -0.472 0.000 1.268 135 I HN 0.639 nan 8.210 nan 0.000 0.440 136 N N 1.046 119.657 118.700 -0.148 0.000 2.619 136 N HA 0.353 5.114 4.740 0.035 0.000 0.294 136 N C 0.510 175.963 175.510 -0.095 0.000 1.279 136 N CA -0.191 52.802 53.050 -0.095 0.000 0.867 136 N CB 0.706 39.167 38.487 -0.044 0.000 1.329 136 N HN 0.724 nan 8.380 nan 0.000 0.557 137 T N -3.530 110.972 114.554 -0.086 0.000 3.113 137 T HA 0.036 4.407 4.350 0.035 0.000 0.263 137 T C 0.392 175.075 174.700 -0.029 0.000 1.143 137 T CA 0.660 62.720 62.100 -0.067 0.000 1.090 137 T CB -0.270 68.551 68.868 -0.078 0.000 0.922 137 T HN 0.480 nan 8.240 nan 0.000 0.521 138 E N 1.109 121.297 120.200 -0.020 0.000 2.489 138 E HA 0.235 4.606 4.350 0.035 0.000 0.193 138 E C 1.715 178.327 176.600 0.020 0.000 1.057 138 E CA 0.503 56.902 56.400 -0.001 0.000 0.866 138 E CB -0.288 29.411 29.700 -0.003 0.000 0.916 138 E HN 0.709 nan 8.360 nan 0.000 0.500 139 G N 0.967 109.789 108.800 0.036 0.000 2.157 139 G HA2 -0.280 3.701 3.960 0.035 0.000 0.248 139 G HA3 -0.280 3.701 3.960 0.035 0.000 0.248 139 G C 0.505 175.503 174.900 0.163 0.000 0.979 139 G CA 0.232 45.392 45.100 0.100 0.000 0.650 139 G HN 0.547 nan 8.290 nan 0.000 0.529 140 A N -0.530 122.332 122.820 0.070 0.000 2.286 140 A HA 0.859 5.200 4.320 0.035 0.000 0.286 140 A C 0.073 177.617 177.584 -0.066 0.000 1.097 140 A CA 0.094 52.148 52.037 0.028 0.000 0.821 140 A CB 1.012 19.999 19.000 -0.022 0.000 1.076 140 A HN 1.315 nan 8.150 nan 0.000 0.490 141 I N -0.067 120.431 120.570 -0.121 0.000 2.769 141 I HA 0.546 4.736 4.170 0.035 0.000 0.298 141 I C -0.969 175.056 176.117 -0.152 0.000 1.128 141 I CA -0.609 60.522 61.300 -0.282 0.000 1.031 141 I CB 1.965 39.606 38.000 -0.597 0.000 1.235 141 I HN 0.718 nan 8.210 nan 0.000 0.423 142 K N 6.341 126.651 120.400 -0.151 0.000 2.502 142 K HA 0.526 4.867 4.320 0.035 0.000 0.257 142 K C -1.731 174.836 176.600 -0.054 0.000 0.938 142 K CA -0.750 55.493 56.287 -0.074 0.000 0.819 142 K CB 2.524 34.987 32.500 -0.061 0.000 1.333 142 K HN 0.355 nan 8.250 nan 0.000 0.434 143 L N 2.291 123.531 121.223 0.028 0.000 2.281 143 L HA 0.399 4.760 4.340 0.035 0.000 0.285 143 L C 0.227 177.174 176.870 0.128 0.000 1.074 143 L CA -0.151 54.751 54.840 0.103 0.000 0.817 143 L CB 1.167 43.412 42.059 0.309 0.000 1.168 143 L HN 0.656 nan 8.230 nan 0.000 0.434 144 A N 1.785 124.632 122.820 0.045 0.000 2.293 144 A HA 0.540 4.881 4.320 0.035 0.000 0.302 144 A C 0.275 177.925 177.584 0.110 0.000 1.119 144 A CA -0.411 51.598 52.037 -0.047 0.000 0.823 144 A CB 0.293 19.185 19.000 -0.181 0.000 1.097 144 A HN 0.868 nan 8.150 nan 0.000 0.491 145 D N -1.378 118.984 120.400 -0.064 0.000 2.945 145 D HA -0.168 4.493 4.640 0.035 0.000 0.225 145 D C -0.451 175.752 176.300 -0.161 0.000 1.158 145 D CA 1.160 55.159 54.000 -0.003 0.000 0.805 145 D CB -1.916 38.925 40.800 0.069 0.000 1.098 145 D HN 0.417 nan 8.370 nan 0.000 0.426 146 F N 0.704 120.624 119.950 -0.051 0.000 2.529 146 F HA 0.379 4.927 4.527 0.035 0.000 0.365 146 F C 1.965 177.714 175.800 -0.085 0.000 1.102 146 F CA 1.912 59.858 58.000 -0.088 0.000 1.271 146 F CB 0.795 39.862 39.000 0.113 0.000 1.120 146 F HN 0.190 nan 8.300 nan 0.000 0.579 147 G N 4.092 112.920 108.800 0.046 0.000 2.234 147 G HA2 -0.320 3.661 3.960 0.035 0.000 0.260 147 G HA3 -0.320 3.661 3.960 0.035 0.000 0.260 147 G C 1.068 175.886 174.900 -0.137 0.000 0.987 147 G CA 0.489 45.612 45.100 0.038 0.000 0.625 147 G HN 0.632 nan 8.290 nan 0.000 0.532 148 L N 0.164 121.273 121.223 -0.190 0.000 2.217 148 L HA 0.172 4.533 4.340 0.035 0.000 0.211 148 L C 3.222 179.908 176.870 -0.307 0.000 1.107 148 L CA 1.372 56.025 54.840 -0.312 0.000 0.783 148 L CB -0.665 41.342 42.059 -0.087 0.000 0.919 148 L HN 0.414 nan 8.230 nan 0.000 0.442 149 A N 1.049 123.813 122.820 -0.093 0.000 1.898 149 A HA -0.237 4.103 4.320 0.035 0.000 0.216 149 A C 2.434 180.014 177.584 -0.007 0.000 1.181 149 A CA 1.759 53.834 52.037 0.064 0.000 0.620 149 A CB -0.507 18.543 19.000 0.083 0.000 0.819 149 A HN 0.427 nan 8.150 nan 0.000 0.442 150 R N -0.202 120.257 120.500 -0.069 0.000 2.092 150 R HA -0.006 4.355 4.340 0.035 0.000 0.231 150 R C 2.077 178.273 176.300 -0.173 0.000 1.119 150 R CA 1.612 57.672 56.100 -0.068 0.000 0.970 150 R CB -0.445 29.831 30.300 -0.040 0.000 0.864 150 R HN 0.352 nan 8.270 nan 0.000 0.440 151 A N -0.101 122.485 122.820 -0.390 0.000 1.897 151 A HA 0.007 4.347 4.320 0.035 0.000 0.215 151 A C 1.238 178.463 177.584 -0.598 0.000 1.181 151 A CA 0.942 52.596 52.037 -0.638 0.000 0.620 151 A CB -0.179 18.177 19.000 -1.074 0.000 0.821 151 A HN 0.446 nan 8.150 nan 0.000 0.443 152 F N -1.528 118.337 119.950 -0.141 0.000 2.767 152 F HA 0.483 5.030 4.527 0.033 0.000 0.323 152 F C 1.222 177.064 175.800 0.068 0.000 1.091 152 F CA -0.141 57.797 58.000 -0.103 0.000 1.192 152 F CB -0.187 38.618 39.000 -0.325 0.000 1.056 152 F HN 0.446 nan 8.300 nan 0.000 0.571 153 G N 0.596 109.527 108.800 0.218 0.000 2.712 153 G HA2 0.051 4.032 3.960 0.035 0.000 0.683 153 G HA3 0.051 4.032 3.960 0.035 0.000 0.683 153 G C -1.475 173.605 174.900 0.301 0.000 1.320 153 G CA -0.799 44.434 45.100 0.221 0.000 0.847 153 G HN 0.095 nan 8.290 nan 0.000 0.553 154 V N 2.945 122.974 119.914 0.190 0.000 2.409 154 V HA 0.611 4.752 4.120 0.035 0.000 0.290 154 V C -1.272 174.864 176.094 0.070 0.000 1.017 154 V CA -0.621 61.756 62.300 0.129 0.000 0.841 154 V CB 1.287 33.165 31.823 0.091 0.000 1.003 154 V HN 0.935 nan 8.190 nan 0.000 0.426 155 P HA 0.433 nan 4.420 nan 0.000 0.280 155 P C 0.922 178.220 177.300 -0.002 0.000 1.272 155 P CA -0.411 62.703 63.100 0.023 0.000 0.819 155 P CB 1.692 33.405 31.700 0.021 0.000 1.122 156 V N -0.516 119.401 119.914 0.005 0.000 2.358 156 V HA -0.065 4.076 4.120 0.035 0.000 0.246 156 V C 1.131 177.216 176.094 -0.015 0.000 1.047 156 V CA 1.505 63.802 62.300 -0.004 0.000 1.035 156 V CB -0.762 31.064 31.823 0.005 0.000 0.658 156 V HN 0.516 nan 8.190 nan 0.000 0.452 157 R N 0.328 120.824 120.500 -0.007 0.000 2.686 157 R HA 0.452 4.813 4.340 0.035 0.000 0.286 157 R C -0.065 176.214 176.300 -0.036 0.000 0.969 157 R CA -0.150 55.942 56.100 -0.013 0.000 0.898 157 R CB 1.371 31.694 30.300 0.038 0.000 1.183 157 R HN 0.382 nan 8.270 nan 0.000 0.456 158 T N -1.071 113.440 114.554 -0.073 0.000 2.802 158 T HA 0.024 4.394 4.350 0.035 0.000 0.305 158 T C 1.696 176.321 174.700 -0.126 0.000 1.053 158 T CA -0.183 61.880 62.100 -0.062 0.000 1.058 158 T CB 0.272 69.093 68.868 -0.077 0.000 0.988 158 T HN 0.663 nan 8.240 nan 0.000 0.539 159 Y N 0.467 120.653 120.300 -0.190 0.000 2.193 159 Y HA -0.110 4.460 4.550 0.034 0.000 0.285 159 Y C 2.252 177.886 175.900 -0.443 0.000 1.166 159 Y CA 1.268 59.228 58.100 -0.233 0.000 1.181 159 Y CB -1.684 36.691 38.460 -0.142 0.000 0.976 159 Y HN 0.704 nan 8.280 nan 0.000 0.520 160 T N -3.337 110.498 114.554 -1.199 0.000 3.148 160 T HA 0.027 4.398 4.350 0.035 0.000 0.253 160 T C 0.258 174.577 174.700 -0.637 0.000 1.134 160 T CA 0.611 62.144 62.100 -0.946 0.000 1.051 160 T CB -0.604 67.772 68.868 -0.820 0.000 0.959 160 T HN 0.767 nan 8.240 nan 0.000 0.525 161 H N -0.916 118.036 119.070 -0.197 0.000 3.642 161 H HA -0.133 4.444 4.556 0.034 0.000 0.185 161 H C 0.270 175.531 175.328 -0.111 0.000 0.992 161 H CA 1.000 56.978 56.048 -0.117 0.000 1.216 161 H CB -1.825 27.882 29.762 -0.092 0.000 1.055 161 H HN 0.617 nan 8.280 nan 0.000 0.351 162 E N 2.442 122.588 120.200 -0.091 0.000 2.694 162 E HA 0.164 4.535 4.350 0.035 0.000 0.250 162 E C 0.163 176.721 176.600 -0.071 0.000 0.963 162 E CA 0.127 56.476 56.400 -0.085 0.000 0.949 162 E CB 0.550 30.179 29.700 -0.118 0.000 0.911 162 E HN 0.095 nan 8.360 nan 0.000 0.500 163 V N 5.383 125.262 119.914 -0.059 0.000 2.599 163 V HA -0.068 4.073 4.120 0.035 0.000 0.300 163 V C 0.430 176.466 176.094 -0.096 0.000 1.034 163 V CA -0.075 62.188 62.300 -0.061 0.000 1.115 163 V CB 1.089 32.879 31.823 -0.055 0.000 0.934 163 V HN 0.407 nan 8.190 nan 0.000 0.485 164 V N 5.361 125.225 119.914 -0.084 0.000 2.555 164 V HA 0.202 4.343 4.120 0.035 0.000 0.286 164 V C 0.846 176.871 176.094 -0.115 0.000 1.044 164 V CA -0.249 61.992 62.300 -0.098 0.000 1.026 164 V CB 1.325 33.102 31.823 -0.077 0.000 0.981 164 V HN 1.083 nan 8.190 nan 0.000 0.480 165 T N 3.179 117.632 114.554 -0.169 0.000 2.899 165 T HA 0.449 4.820 4.350 0.035 0.000 0.295 165 T C 0.575 175.230 174.700 -0.075 0.000 1.033 165 T CA -0.461 61.480 62.100 -0.265 0.000 1.084 165 T CB 0.764 69.293 68.868 -0.564 0.000 0.979 165 T HN 0.404 nan 8.240 nan 0.000 0.532 166 L N 0.172 121.397 121.223 0.003 0.000 2.693 166 L HA 0.266 4.627 4.340 0.035 0.000 0.235 166 L C 1.571 178.572 176.870 0.218 0.000 1.127 166 L CA -0.515 54.395 54.840 0.116 0.000 0.914 166 L CB -0.147 41.975 42.059 0.106 0.000 1.193 166 L HN 0.671 nan 8.230 nan 0.000 0.502 167 W N 0.140 121.352 121.300 -0.148 0.000 2.350 167 W HA -0.160 4.489 4.660 -0.018 0.000 0.289 167 W C 1.474 177.701 176.519 -0.486 0.000 1.215 167 W CA 0.711 57.804 57.345 -0.420 0.000 1.236 167 W CB -0.757 28.235 29.460 -0.781 0.000 1.130 167 W HN 0.213 nan 8.180 nan 0.000 0.541 168 Y N -1.041 119.491 120.300 0.386 0.000 2.636 168 Y HA 0.299 4.859 4.550 0.017 0.000 0.260 168 Y C 1.097 177.212 175.900 0.357 0.000 1.177 168 Y CA -0.788 57.525 58.100 0.355 0.000 1.209 168 Y CB -0.520 38.076 38.460 0.226 0.000 1.166 168 Y HN -0.329 nan 8.280 nan 0.000 0.531 169 R N 1.812 122.502 120.500 0.318 0.000 2.340 169 R HA 0.599 4.960 4.340 0.035 0.000 0.300 169 R C 0.083 176.335 176.300 -0.081 0.000 1.069 169 R CA -0.265 55.914 56.100 0.133 0.000 0.984 169 R CB 0.531 30.858 30.300 0.045 0.000 1.003 169 R HN 0.248 nan 8.270 nan 0.000 0.459 170 A N 6.014 128.653 122.820 -0.301 0.000 2.407 170 A HA 0.264 4.605 4.320 0.035 0.000 0.248 170 A C -1.710 175.518 177.584 -0.595 0.000 1.082 170 A CA -1.425 50.093 52.037 -0.865 0.000 0.785 170 A CB 0.291 19.033 19.000 -0.430 0.000 1.020 170 A HN 0.713 nan 8.150 nan 0.000 0.489 171 P HA -0.186 nan 4.420 nan 0.000 0.217 171 P C 1.191 178.597 177.300 0.177 0.000 1.150 171 P CA 1.515 64.524 63.100 -0.152 0.000 0.832 171 P CB 0.016 31.763 31.700 0.078 0.000 0.787 172 E N 0.765 121.149 120.200 0.306 0.000 2.118 172 E HA -0.171 4.200 4.350 0.035 0.000 0.195 172 E C 2.048 178.763 176.600 0.192 0.000 0.992 172 E CA 1.179 57.820 56.400 0.402 0.000 0.804 172 E CB -1.293 28.691 29.700 0.473 0.000 0.741 172 E HN 0.286 nan 8.360 nan 0.000 0.458 173 I N 1.001 121.598 120.570 0.045 0.000 2.202 173 I HA -0.259 3.932 4.170 0.035 0.000 0.242 173 I C 2.661 178.789 176.117 0.020 0.000 1.091 173 I CA 1.014 62.307 61.300 -0.012 0.000 1.368 173 I CB -0.327 37.544 38.000 -0.214 0.000 1.058 173 I HN 0.016 nan 8.210 nan 0.000 0.410 174 L N 0.238 121.457 121.223 -0.007 0.000 2.265 174 L HA -0.147 4.214 4.340 0.035 0.000 0.215 174 L C 1.925 178.828 176.870 0.055 0.000 1.117 174 L CA 0.951 55.791 54.840 -0.001 0.000 0.782 174 L CB -0.374 41.652 42.059 -0.055 0.000 0.914 174 L HN 0.273 nan 8.230 nan 0.000 0.441 175 L N -0.270 121.017 121.223 0.107 0.000 2.629 175 L HA 0.229 4.590 4.340 0.035 0.000 0.230 175 L C 1.403 178.335 176.870 0.102 0.000 1.151 175 L CA 0.313 55.235 54.840 0.138 0.000 0.924 175 L CB -0.388 41.757 42.059 0.142 0.000 1.137 175 L HN 0.395 nan 8.230 nan 0.000 0.457 176 G N -0.275 108.578 108.800 0.088 0.000 2.148 176 G HA2 -0.343 3.638 3.960 0.035 0.000 0.254 176 G HA3 -0.343 3.638 3.960 0.035 0.000 0.254 176 G C 0.420 175.364 174.900 0.073 0.000 0.981 176 G CA 0.171 45.313 45.100 0.072 0.000 0.670 176 G HN 0.433 nan 8.290 nan 0.000 0.528 177 C N 1.351 120.719 119.300 0.114 0.000 2.648 177 C HA 0.548 5.029 4.460 0.035 0.000 0.419 177 C C 2.005 177.054 174.990 0.099 0.000 1.352 177 C CA 0.576 59.664 59.018 0.117 0.000 1.816 177 C CB 0.203 28.057 27.740 0.190 0.000 2.598 177 C HN 0.620 nan 8.230 nan 0.000 0.598 178 K N 3.387 123.706 120.400 -0.135 0.000 2.334 178 K HA 0.034 4.375 4.320 0.035 0.000 0.195 178 K C -0.243 175.876 176.600 -0.802 0.000 1.045 178 K CA 0.802 56.830 56.287 -0.432 0.000 1.004 178 K CB 0.046 32.192 32.500 -0.590 0.000 0.837 178 K HN 0.760 nan 8.250 nan 0.000 0.510 179 Y N 2.244 122.409 120.300 -0.225 0.000 2.764 179 Y HA 0.192 4.763 4.550 0.035 0.000 0.350 179 Y C -0.331 175.442 175.900 -0.211 0.000 0.982 179 Y CA -2.170 55.764 58.100 -0.278 0.000 1.431 179 Y CB -0.691 37.700 38.460 -0.115 0.000 1.326 179 Y HN 0.020 nan 8.280 nan 0.000 0.550 180 Y N -0.909 119.472 120.300 0.135 0.000 2.550 180 Y HA 0.404 4.977 4.550 0.038 0.000 0.343 180 Y C 0.815 176.774 175.900 0.097 0.000 1.245 180 Y CA -1.041 57.128 58.100 0.114 0.000 1.462 180 Y CB 0.222 38.732 38.460 0.083 0.000 1.340 180 Y HN 0.176 nan 8.280 nan 0.000 0.604 181 S N -0.455 115.413 115.700 0.279 0.000 2.721 181 S HA 0.306 4.797 4.470 0.035 0.000 0.296 181 S C 1.071 175.732 174.600 0.103 0.000 1.093 181 S CA -0.207 58.080 58.200 0.146 0.000 0.959 181 S CB 0.594 63.846 63.200 0.087 0.000 1.301 181 S HN 0.918 nan 8.310 nan 0.000 0.550 182 T N -1.842 112.677 114.554 -0.059 0.000 3.025 182 T HA 0.066 4.437 4.350 0.035 0.000 0.270 182 T C 1.784 176.405 174.700 -0.131 0.000 1.126 182 T CA 0.948 62.848 62.100 -0.333 0.000 1.105 182 T CB -0.915 67.477 68.868 -0.793 0.000 0.884 182 T HN 0.864 nan 8.240 nan 0.000 0.522 183 A N 1.886 124.720 122.820 0.023 0.000 2.015 183 A HA 0.143 4.484 4.320 0.035 0.000 0.219 183 A C 2.650 180.342 177.584 0.181 0.000 1.163 183 A CA 1.289 53.395 52.037 0.114 0.000 0.646 183 A CB -0.995 18.069 19.000 0.107 0.000 0.806 183 A HN 0.757 nan 8.150 nan 0.000 0.448 184 V N -1.543 118.460 119.914 0.150 0.000 2.392 184 V HA -0.261 3.880 4.120 0.035 0.000 0.249 184 V C 1.690 177.920 176.094 0.226 0.000 1.059 184 V CA 2.578 64.965 62.300 0.146 0.000 1.051 184 V CB -0.834 31.005 31.823 0.027 0.000 0.658 184 V HN 0.418 nan 8.190 nan 0.000 0.455 185 D N 0.486 121.032 120.400 0.243 0.000 2.123 185 D HA -0.038 4.623 4.640 0.035 0.000 0.200 185 D C 2.304 178.769 176.300 0.275 0.000 0.976 185 D CA 1.478 55.645 54.000 0.278 0.000 0.831 185 D CB -0.162 40.894 40.800 0.427 0.000 0.974 185 D HN 0.418 nan 8.370 nan 0.000 0.469 186 I N 0.806 121.557 120.570 0.301 0.000 2.118 186 I HA -0.274 3.916 4.170 0.035 0.000 0.241 186 I C 2.451 178.711 176.117 0.238 0.000 1.070 186 I CA 1.018 62.466 61.300 0.246 0.000 1.327 186 I CB -1.242 36.895 38.000 0.229 0.000 1.034 186 I HN 0.294 nan 8.210 nan 0.000 0.405 187 W N 2.295 123.667 121.300 0.119 0.000 2.301 187 W HA -0.298 4.383 4.660 0.035 0.000 0.325 187 W C 2.728 179.347 176.519 0.166 0.000 1.250 187 W CA 2.468 59.886 57.345 0.122 0.000 1.261 187 W CB -0.562 28.957 29.460 0.098 0.000 1.157 187 W HN 0.145 nan 8.180 nan 0.000 0.473 188 S N 1.100 117.059 115.700 0.432 0.000 2.359 188 S HA -0.241 4.249 4.470 0.035 0.000 0.224 188 S C 1.696 176.408 174.600 0.188 0.000 1.035 188 S CA 1.595 60.008 58.200 0.356 0.000 1.018 188 S CB -0.976 62.385 63.200 0.268 0.000 0.876 188 S HN 0.223 nan 8.310 nan 0.000 0.448 189 L N 2.155 123.459 121.223 0.135 0.000 2.083 189 L HA 0.041 4.402 4.340 0.035 0.000 0.209 189 L C 2.299 179.255 176.870 0.143 0.000 1.083 189 L CA 1.743 56.646 54.840 0.106 0.000 0.752 189 L CB -1.480 40.636 42.059 0.096 0.000 0.899 189 L HN 0.323 nan 8.230 nan 0.000 0.433 190 G N -1.282 107.573 108.800 0.093 0.000 2.446 190 G HA2 -0.306 3.675 3.960 0.035 0.000 0.217 190 G HA3 -0.306 3.675 3.960 0.035 0.000 0.217 190 G C 1.669 176.559 174.900 -0.016 0.000 1.168 190 G CA 1.099 46.236 45.100 0.062 0.000 0.771 190 G HN 0.516 nan 8.290 nan 0.000 0.551 191 C N 0.322 119.576 119.300 -0.077 0.000 2.413 191 C HA -0.005 4.475 4.460 0.035 0.000 0.276 191 C C 2.859 177.919 174.990 0.117 0.000 1.248 191 C CA 0.639 59.640 59.018 -0.028 0.000 1.742 191 C CB -1.023 26.824 27.740 0.178 0.000 2.017 191 C HN 0.478 nan 8.230 nan 0.000 0.481 192 I N -0.032 120.661 120.570 0.206 0.000 2.315 192 I HA -0.176 4.015 4.170 0.035 0.000 0.248 192 I C 2.393 178.626 176.117 0.192 0.000 1.117 192 I CA 1.385 62.787 61.300 0.171 0.000 1.404 192 I CB -0.511 37.514 38.000 0.042 0.000 1.071 192 I HN 0.279 nan 8.210 nan 0.000 0.419 193 F N 2.271 122.232 119.950 0.019 0.000 2.075 193 F HA -0.213 4.334 4.527 0.033 0.000 0.297 193 F C 2.497 178.277 175.800 -0.033 0.000 1.113 193 F CA 1.351 59.361 58.000 0.017 0.000 1.218 193 F CB -0.916 38.088 39.000 0.007 0.000 0.984 193 F HN 0.015 nan 8.300 nan 0.000 0.472 194 A N 0.010 122.638 122.820 -0.321 0.000 1.917 194 A HA -0.302 4.038 4.320 0.035 0.000 0.219 194 A C 2.297 179.728 177.584 -0.256 0.000 1.182 194 A CA 2.057 53.836 52.037 -0.431 0.000 0.633 194 A CB -1.199 17.534 19.000 -0.445 0.000 0.819 194 A HN 0.634 nan 8.150 nan 0.000 0.448 195 E N -0.765 119.362 120.200 -0.123 0.000 2.106 195 E HA -0.164 4.207 4.350 0.035 0.000 0.192 195 E C 2.052 178.649 176.600 -0.006 0.000 0.984 195 E CA 1.300 57.670 56.400 -0.049 0.000 0.806 195 E CB -0.181 29.560 29.700 0.069 0.000 0.750 195 E HN 0.693 nan 8.360 nan 0.000 0.458 196 M N -0.140 119.491 119.600 0.052 0.000 2.229 196 M HA -0.120 4.381 4.480 0.035 0.000 0.264 196 M C 2.215 178.537 176.300 0.037 0.000 1.063 196 M CA 0.767 56.121 55.300 0.089 0.000 1.114 196 M CB 0.137 32.856 32.600 0.198 0.000 1.387 196 M HN 0.075 nan 8.290 nan 0.000 0.420 197 V N 0.163 120.061 119.914 -0.026 0.000 2.323 197 V HA -0.180 3.961 4.120 0.035 0.000 0.244 197 V C 2.524 178.562 176.094 -0.092 0.000 1.041 197 V CA 2.289 64.546 62.300 -0.070 0.000 1.025 197 V CB -0.876 30.832 31.823 -0.192 0.000 0.656 197 V HN 0.601 nan 8.190 nan 0.000 0.451 198 T N -2.666 111.811 114.554 -0.129 0.000 3.081 198 T HA 0.043 4.414 4.350 0.035 0.000 0.250 198 T C 1.030 175.671 174.700 -0.098 0.000 1.100 198 T CA 0.126 62.148 62.100 -0.129 0.000 1.038 198 T CB -0.163 68.597 68.868 -0.181 0.000 0.962 198 T HN 0.521 nan 8.240 nan 0.000 0.516 199 R N -0.081 120.376 120.500 -0.072 0.000 3.758 199 R HA -0.142 4.219 4.340 0.035 0.000 0.299 199 R C -0.016 176.248 176.300 -0.061 0.000 1.182 199 R CA 0.623 56.692 56.100 -0.052 0.000 0.809 199 R CB -2.072 28.199 30.300 -0.048 0.000 1.249 199 R HN 0.478 nan 8.270 nan 0.000 0.497 200 R N -0.157 120.289 120.500 -0.090 0.000 2.651 200 R HA 0.583 4.943 4.340 0.035 0.000 0.278 200 R C -0.741 175.465 176.300 -0.156 0.000 1.010 200 R CA -0.110 55.917 56.100 -0.121 0.000 0.896 200 R CB 1.756 31.960 30.300 -0.159 0.000 1.211 200 R HN 0.191 nan 8.270 nan 0.000 0.456 201 A N 2.945 125.656 122.820 -0.183 0.000 2.531 201 A HA -0.008 4.332 4.320 0.035 0.000 0.236 201 A C 0.956 178.290 177.584 -0.418 0.000 1.062 201 A CA -0.115 51.762 52.037 -0.268 0.000 0.760 201 A CB 0.255 18.950 19.000 -0.508 0.000 0.995 201 A HN 0.724 nan 8.150 nan 0.000 0.501 202 L N 1.801 122.729 121.223 -0.492 0.000 2.005 202 L HA 0.096 4.457 4.340 0.035 0.000 0.207 202 L C 0.335 176.623 176.870 -0.970 0.000 1.072 202 L CA 1.950 56.297 54.840 -0.822 0.000 0.744 202 L CB -0.415 41.014 42.059 -1.050 0.000 0.895 202 L HN 0.622 nan 8.230 nan 0.000 0.433 203 F N 0.924 120.664 119.950 -0.350 0.000 2.449 203 F HA 0.396 4.949 4.527 0.044 0.000 0.329 203 F C -2.045 173.386 175.800 -0.615 0.000 1.245 203 F CA -2.927 54.860 58.000 -0.356 0.000 1.193 203 F CB -0.090 38.808 39.000 -0.169 0.000 1.425 203 F HN 0.031 nan 8.300 nan 0.000 0.544 204 P HA 0.105 nan 4.420 nan 0.000 0.235 204 P C 0.592 177.498 177.300 -0.656 0.000 1.765 204 P CA 0.377 62.571 63.100 -1.511 0.000 1.034 204 P CB 0.203 31.161 31.700 -1.237 0.000 1.984 205 G N 1.873 110.512 108.800 -0.269 0.000 2.420 205 G HA2 0.294 4.274 3.960 0.035 0.000 0.284 205 G HA3 0.294 4.274 3.960 0.035 0.000 0.284 205 G C 0.312 175.346 174.900 0.223 0.000 1.177 205 G CA -0.478 44.635 45.100 0.022 0.000 0.841 205 G HN 0.294 nan 8.290 nan 0.000 0.527 206 D N -1.488 118.977 120.400 0.109 0.000 2.535 206 D HA 0.183 4.844 4.640 0.035 0.000 0.229 206 D C 0.522 176.849 176.300 0.044 0.000 1.238 206 D CA 0.185 54.255 54.000 0.117 0.000 0.824 206 D CB 0.129 40.989 40.800 0.101 0.000 1.045 206 D HN 0.536 nan 8.370 nan 0.000 0.500 207 S N -1.686 114.022 115.700 0.014 0.000 2.627 207 S HA 0.203 4.694 4.470 0.035 0.000 0.268 207 S C 0.388 174.948 174.600 -0.066 0.000 1.130 207 S CA -0.802 57.381 58.200 -0.028 0.000 0.819 207 S CB 0.930 64.102 63.200 -0.047 0.000 1.100 207 S HN -0.129 nan 8.310 nan 0.000 0.465 208 E N -0.199 119.949 120.200 -0.087 0.000 2.110 208 E HA -0.091 4.280 4.350 0.035 0.000 0.193 208 E C 1.475 177.935 176.600 -0.233 0.000 0.988 208 E CA 1.370 57.698 56.400 -0.121 0.000 0.804 208 E CB -0.221 29.425 29.700 -0.089 0.000 0.745 208 E HN 0.510 nan 8.360 nan 0.000 0.458 209 I N 1.462 121.853 120.570 -0.298 0.000 2.406 209 I HA -0.167 4.024 4.170 0.035 0.000 0.249 209 I C 1.883 177.650 176.117 -0.583 0.000 1.122 209 I CA 1.228 62.184 61.300 -0.573 0.000 1.431 209 I CB -0.066 37.585 38.000 -0.581 0.000 1.087 209 I HN -0.056 nan 8.210 nan 0.000 0.424 210 D N -0.583 119.636 120.400 -0.303 0.000 2.144 210 D HA -0.280 4.381 4.640 0.035 0.000 0.199 210 D C 2.131 178.322 176.300 -0.181 0.000 0.984 210 D CA 1.270 55.162 54.000 -0.179 0.000 0.834 210 D CB 0.029 40.776 40.800 -0.088 0.000 0.955 210 D HN 0.306 nan 8.370 nan 0.000 0.465 211 Q N -0.471 119.220 119.800 -0.181 0.000 2.016 211 Q HA -0.062 4.299 4.340 0.035 0.000 0.200 211 Q C 1.933 177.762 176.000 -0.284 0.000 0.978 211 Q CA 0.992 56.702 55.803 -0.155 0.000 0.833 211 Q CB -0.610 28.079 28.738 -0.081 0.000 0.895 211 Q HN 0.306 nan 8.270 nan 0.000 0.427 212 L N -0.311 120.671 121.223 -0.403 0.000 2.046 212 L HA -0.103 4.258 4.340 0.035 0.000 0.208 212 L C 1.961 178.269 176.870 -0.938 0.000 1.077 212 L CA 1.687 56.129 54.840 -0.663 0.000 0.747 212 L CB -0.957 40.669 42.059 -0.721 0.000 0.896 212 L HN 0.287 nan 8.230 nan 0.000 0.432 213 F N -0.221 119.250 119.950 -0.798 0.000 2.259 213 F HA -0.051 4.496 4.527 0.033 0.000 0.298 213 F C 2.594 178.029 175.800 -0.608 0.000 1.088 213 F CA 0.654 58.245 58.000 -0.682 0.000 1.358 213 F CB -0.920 37.893 39.000 -0.311 0.000 1.040 213 F HN 0.132 nan 8.300 nan 0.000 0.505 214 R N 0.259 120.602 120.500 -0.262 0.000 2.081 214 R HA -0.127 4.234 4.340 0.035 0.000 0.235 214 R C 2.253 178.400 176.300 -0.256 0.000 1.131 214 R CA 1.482 57.459 56.100 -0.204 0.000 0.960 214 R CB -0.551 29.707 30.300 -0.071 0.000 0.856 214 R HN 0.244 nan 8.270 nan 0.000 0.436 215 I N 0.323 120.587 120.570 -0.511 0.000 2.118 215 I HA -0.321 3.870 4.170 0.035 0.000 0.241 215 I C 1.986 178.116 176.117 0.022 0.000 1.070 215 I CA 1.366 62.270 61.300 -0.659 0.000 1.327 215 I CB -0.471 37.284 38.000 -0.408 0.000 1.034 215 I HN 0.042 nan 8.210 nan 0.000 0.405 216 F N 1.306 121.244 119.950 -0.019 0.000 2.120 216 F HA -0.200 4.349 4.527 0.037 0.000 0.300 216 F C 2.738 178.543 175.800 0.008 0.000 1.095 216 F CA 1.350 59.429 58.000 0.132 0.000 1.249 216 F CB -1.281 37.854 39.000 0.225 0.000 0.995 216 F HN 0.046 nan 8.300 nan 0.000 0.480 217 R N -0.636 119.772 120.500 -0.154 0.000 2.096 217 R HA -0.113 4.248 4.340 0.035 0.000 0.235 217 R C 2.100 178.368 176.300 -0.054 0.000 1.127 217 R CA 1.886 57.768 56.100 -0.363 0.000 0.968 217 R CB -0.649 29.267 30.300 -0.641 0.000 0.861 217 R HN 0.227 nan 8.270 nan 0.000 0.440 218 T N 0.789 115.371 114.554 0.047 0.000 2.851 218 T HA 0.036 4.407 4.350 0.035 0.000 0.262 218 T C 1.534 176.325 174.700 0.152 0.000 1.043 218 T CA 0.846 63.004 62.100 0.097 0.000 1.140 218 T CB 0.140 69.146 68.868 0.230 0.000 0.872 218 T HN 0.141 nan 8.240 nan 0.000 0.446 219 L N 0.263 121.631 121.223 0.242 0.000 2.766 219 L HA 0.429 4.790 4.340 0.035 0.000 0.242 219 L C 0.990 178.113 176.870 0.421 0.000 1.136 219 L CA -0.440 54.585 54.840 0.307 0.000 0.933 219 L CB -0.183 41.998 42.059 0.203 0.000 1.241 219 L HN 0.379 nan 8.230 nan 0.000 0.522 220 G N 0.674 109.697 108.800 0.372 0.000 2.722 220 G HA2 -0.198 3.783 3.960 0.035 0.000 0.686 220 G HA3 -0.198 3.783 3.960 0.035 0.000 0.686 220 G C -0.222 174.842 174.900 0.273 0.000 1.282 220 G CA -0.759 44.539 45.100 0.331 0.000 0.817 220 G HN -0.010 nan 8.290 nan 0.000 0.605 221 T N 4.888 119.501 114.554 0.097 0.000 2.817 221 T HA 0.462 4.833 4.350 0.035 0.000 0.295 221 T C -1.345 173.165 174.700 -0.316 0.000 0.958 221 T CA 0.128 62.035 62.100 -0.323 0.000 1.157 221 T CB 1.110 69.830 68.868 -0.246 0.000 0.898 221 T HN 0.649 nan 8.240 nan 0.000 0.536 222 P HA 0.279 nan 4.420 nan 0.000 0.275 222 P C -0.824 176.368 177.300 -0.180 0.000 1.227 222 P CA -0.385 62.451 63.100 -0.439 0.000 0.781 222 P CB 0.844 32.130 31.700 -0.689 0.000 0.906 223 D N 0.464 120.819 120.400 -0.075 0.000 2.727 223 D HA 0.185 4.846 4.640 0.035 0.000 0.264 223 D C 0.826 177.095 176.300 -0.050 0.000 1.101 223 D CA -0.541 53.417 54.000 -0.070 0.000 1.122 223 D CB 0.177 40.958 40.800 -0.032 0.000 1.390 223 D HN 0.123 nan 8.370 nan 0.000 0.606 224 E N -0.534 119.626 120.200 -0.067 0.000 2.274 224 E HA -0.022 4.349 4.350 0.035 0.000 0.194 224 E C 2.038 178.649 176.600 0.019 0.000 0.996 224 E CA 0.414 56.788 56.400 -0.043 0.000 0.840 224 E CB -0.090 29.570 29.700 -0.068 0.000 0.772 224 E HN 0.321 nan 8.360 nan 0.000 0.491 225 V N 1.302 121.233 119.914 0.028 0.000 2.261 225 V HA -0.217 3.924 4.120 0.035 0.000 0.246 225 V C 2.627 178.773 176.094 0.086 0.000 1.047 225 V CA 1.950 64.280 62.300 0.049 0.000 1.015 225 V CB -0.746 31.104 31.823 0.045 0.000 0.642 225 V HN 0.237 nan 8.190 nan 0.000 0.446 226 V N -4.831 115.156 119.914 0.122 0.000 2.725 226 V HA 0.061 4.202 4.120 0.035 0.000 0.247 226 V C 0.906 177.155 176.094 0.257 0.000 1.058 226 V CA 0.575 62.982 62.300 0.178 0.000 1.080 226 V CB -0.030 31.932 31.823 0.231 0.000 0.713 226 V HN 0.586 nan 8.190 nan 0.000 0.465 227 W N 2.395 123.702 121.300 0.012 0.000 2.237 227 W HA 0.595 5.275 4.660 0.034 0.000 0.289 227 W C -3.242 173.256 176.519 -0.035 0.000 0.988 227 W CA -3.446 53.905 57.345 0.009 0.000 1.671 227 W CB 0.594 30.054 29.460 -0.001 0.000 1.746 227 W HN 0.133 nan 8.180 nan 0.000 0.380 228 P HA 0.127 nan 4.420 nan 0.000 0.257 228 P C 0.909 178.232 177.300 0.040 0.000 1.162 228 P CA 2.659 65.820 63.100 0.102 0.000 0.762 228 P CB 0.383 32.148 31.700 0.109 0.000 0.753 229 G N 1.918 110.649 108.800 -0.115 0.000 2.179 229 G HA2 -0.282 3.698 3.960 0.035 0.000 0.220 229 G HA3 -0.282 3.698 3.960 0.035 0.000 0.220 229 G C 0.930 175.594 174.900 -0.393 0.000 0.990 229 G CA 0.056 45.049 45.100 -0.177 0.000 0.646 229 G HN 0.490 nan 8.290 nan 0.000 0.517 230 V N 1.789 121.330 119.914 -0.622 0.000 2.307 230 V HA -0.079 4.061 4.120 0.035 0.000 0.245 230 V C 3.034 178.591 176.094 -0.895 0.000 1.045 230 V CA 3.769 65.493 62.300 -0.960 0.000 1.024 230 V CB -0.464 30.752 31.823 -1.012 0.000 0.651 230 V HN 1.048 nan 8.190 nan 0.000 0.449 231 T N -3.152 110.848 114.554 -0.922 0.000 3.155 231 T HA -0.032 4.339 4.350 0.035 0.000 0.264 231 T C 1.397 175.806 174.700 -0.484 0.000 1.160 231 T CA 1.295 62.673 62.100 -1.203 0.000 1.075 231 T CB -0.134 68.323 68.868 -0.685 0.000 0.921 231 T HN 0.447 nan 8.240 nan 0.000 0.533 232 S N 0.019 115.517 115.700 -0.337 0.000 2.559 232 S HA 0.436 4.927 4.470 0.035 0.000 0.226 232 S C 0.428 174.963 174.600 -0.108 0.000 1.000 232 S CA -0.519 57.587 58.200 -0.157 0.000 0.948 232 S CB -0.068 63.053 63.200 -0.132 0.000 0.870 232 S HN 0.468 nan 8.310 nan 0.000 0.497 233 M N 2.072 121.586 119.600 -0.143 0.000 2.241 233 M HA 0.183 4.684 4.480 0.035 0.000 0.335 233 M C -1.698 174.616 176.300 0.023 0.000 1.122 233 M CA -2.064 53.194 55.300 -0.070 0.000 1.164 233 M CB 0.618 33.135 32.600 -0.139 0.000 1.459 233 M HN -0.112 nan 8.290 nan 0.000 0.461 234 P HA -0.171 nan 4.420 nan 0.000 0.216 234 P C -0.037 177.295 177.300 0.053 0.000 1.150 234 P CA 1.476 64.597 63.100 0.035 0.000 0.843 234 P CB 0.170 31.886 31.700 0.027 0.000 0.787 235 D N -3.500 116.955 120.400 0.091 0.000 2.440 235 D HA 0.051 4.712 4.640 0.035 0.000 0.216 235 D C 0.055 176.464 176.300 0.182 0.000 1.150 235 D CA -0.357 53.708 54.000 0.108 0.000 0.832 235 D CB -0.310 40.559 40.800 0.115 0.000 0.992 235 D HN 0.190 nan 8.370 nan 0.000 0.502 236 Y N 2.637 122.964 120.300 0.044 0.000 2.425 236 Y HA 0.101 4.671 4.550 0.034 0.000 0.331 236 Y C 0.015 175.709 175.900 -0.342 0.000 1.157 236 Y CA 0.022 58.103 58.100 -0.031 0.000 1.372 236 Y CB 0.466 38.885 38.460 -0.068 0.000 1.253 236 Y HN -0.337 nan 8.280 nan 0.000 0.536 237 K N 7.391 126.739 120.400 -1.754 0.000 2.426 237 K HA 0.273 4.614 4.320 0.035 0.000 0.254 237 K C -2.446 173.318 176.600 -1.393 0.000 0.936 237 K CA -1.957 53.584 56.287 -1.243 0.000 0.801 237 K CB 1.618 33.570 32.500 -0.913 0.000 1.139 237 K HN 0.353 nan 8.250 nan 0.000 0.424 238 P HA -0.199 nan 4.420 nan 0.000 0.218 238 P C 0.997 178.134 177.300 -0.272 0.000 1.146 238 P CA 1.369 64.303 63.100 -0.277 0.000 0.813 238 P CB 0.219 31.855 31.700 -0.107 0.000 0.778 239 S N -2.642 112.874 115.700 -0.307 0.000 2.603 239 S HA 0.021 4.512 4.470 0.035 0.000 0.220 239 S C 0.508 175.057 174.600 -0.086 0.000 0.967 239 S CA -0.329 57.767 58.200 -0.173 0.000 0.920 239 S CB -1.201 61.927 63.200 -0.120 0.000 0.773 239 S HN -0.155 nan 8.310 nan 0.000 0.529 240 F N 3.573 123.446 119.950 -0.129 0.000 2.607 240 F HA 0.318 4.868 4.527 0.038 0.000 0.374 240 F C -1.871 173.748 175.800 -0.303 0.000 1.104 240 F CA -2.504 55.451 58.000 -0.075 0.000 1.296 240 F CB -0.798 38.224 39.000 0.036 0.000 1.085 240 F HN 0.077 nan 8.300 nan 0.000 0.584 241 P HA 0.075 nan 4.420 nan 0.000 0.268 241 P C -1.101 175.714 177.300 -0.809 0.000 1.208 241 P CA -0.157 62.446 63.100 -0.829 0.000 0.777 241 P CB 0.451 31.204 31.700 -1.578 0.000 0.875 242 K N 1.778 121.781 120.400 -0.662 0.000 2.389 242 K HA 0.299 4.639 4.320 0.035 0.000 0.261 242 K C -0.784 175.621 176.600 -0.325 0.000 1.014 242 K CA -0.296 55.776 56.287 -0.359 0.000 0.920 242 K CB 0.821 33.210 32.500 -0.186 0.000 1.149 242 K HN 0.447 nan 8.250 nan 0.000 0.444 243 W N 1.641 122.922 121.300 -0.032 0.000 2.512 243 W HA 0.523 5.208 4.660 0.042 0.000 0.335 243 W C 0.244 176.780 176.519 0.029 0.000 1.088 243 W CA -1.143 56.206 57.345 0.005 0.000 1.236 243 W CB 1.526 31.007 29.460 0.034 0.000 1.307 243 W HN 0.484 nan 8.180 nan 0.000 0.567 244 A N 2.939 125.918 122.820 0.265 0.000 2.302 244 A HA 0.499 4.840 4.320 0.035 0.000 0.285 244 A C 0.116 177.819 177.584 0.198 0.000 1.105 244 A CA -0.709 51.438 52.037 0.183 0.000 0.816 244 A CB 0.532 19.607 19.000 0.126 0.000 1.067 244 A HN 0.673 nan 8.150 nan 0.000 0.489 245 R N 1.380 121.989 120.500 0.182 0.000 2.401 245 R HA 0.123 4.484 4.340 0.035 0.000 0.299 245 R C -0.276 176.110 176.300 0.145 0.000 1.064 245 R CA 0.068 56.281 56.100 0.188 0.000 1.000 245 R CB 0.245 30.671 30.300 0.210 0.000 0.973 245 R HN 0.823 nan 8.270 nan 0.000 0.438 246 Q N 2.628 122.500 119.800 0.121 0.000 2.340 246 Q HA 0.050 4.411 4.340 0.035 0.000 0.249 246 Q C -0.638 175.427 176.000 0.109 0.000 0.957 246 Q CA -0.500 55.348 55.803 0.075 0.000 0.882 246 Q CB 0.756 29.499 28.738 0.009 0.000 1.235 246 Q HN 0.529 nan 8.270 nan 0.000 0.439 247 D N 0.992 121.445 120.400 0.089 0.000 2.493 247 D HA -0.060 4.600 4.640 0.035 0.000 0.240 247 D C 0.247 176.612 176.300 0.110 0.000 1.142 247 D CA 0.334 54.404 54.000 0.117 0.000 0.872 247 D CB 0.390 41.229 40.800 0.066 0.000 1.173 247 D HN 0.426 nan 8.370 nan 0.000 0.467 248 F N 1.108 121.031 119.950 -0.046 0.000 2.365 248 F HA -0.170 4.381 4.527 0.039 0.000 0.300 248 F C 2.577 178.320 175.800 -0.095 0.000 1.090 248 F CA 0.906 58.855 58.000 -0.084 0.000 1.408 248 F CB -0.262 38.678 39.000 -0.100 0.000 1.060 248 F HN 0.336 nan 8.300 nan 0.000 0.534 249 S N -0.636 115.115 115.700 0.085 0.000 2.419 249 S HA -0.232 4.259 4.470 0.035 0.000 0.233 249 S C 2.056 176.631 174.600 -0.043 0.000 1.016 249 S CA 1.126 59.334 58.200 0.014 0.000 0.974 249 S CB -0.503 62.708 63.200 0.019 0.000 0.786 249 S HN 0.450 nan 8.310 nan 0.000 0.492 250 K N 0.831 121.197 120.400 -0.057 0.000 2.243 250 K HA 0.087 4.428 4.320 0.035 0.000 0.201 250 K C 1.791 178.293 176.600 -0.163 0.000 1.051 250 K CA 0.857 57.090 56.287 -0.091 0.000 0.970 250 K CB -0.081 32.378 32.500 -0.067 0.000 0.755 250 K HN 0.361 nan 8.250 nan 0.000 0.465 251 V N 0.951 120.714 119.914 -0.252 0.000 2.323 251 V HA -0.131 4.010 4.120 0.035 0.000 0.244 251 V C 1.574 177.453 176.094 -0.357 0.000 1.041 251 V CA 1.466 63.528 62.300 -0.397 0.000 1.025 251 V CB 0.259 31.625 31.823 -0.762 0.000 0.656 251 V HN 0.298 nan 8.190 nan 0.000 0.451 252 V N -2.336 117.399 119.914 -0.297 0.000 2.778 252 V HA 0.440 4.581 4.120 0.035 0.000 0.356 252 V C -2.565 173.423 176.094 -0.177 0.000 1.283 252 V CA -1.855 60.286 62.300 -0.264 0.000 1.247 252 V CB -0.047 31.573 31.823 -0.338 0.000 1.408 252 V HN 0.306 nan 8.190 nan 0.000 0.620 253 P HA 0.294 nan 4.420 nan 0.000 0.269 253 P C -2.460 174.784 177.300 -0.093 0.000 1.209 253 P CA -0.754 62.288 63.100 -0.096 0.000 0.776 253 P CB 0.501 32.155 31.700 -0.078 0.000 0.876 254 P HA 0.247 nan 4.420 nan 0.000 0.228 254 P C -0.260 177.018 177.300 -0.036 0.000 1.873 254 P CA -0.695 62.378 63.100 -0.046 0.000 1.033 254 P CB -0.020 31.662 31.700 -0.029 0.000 1.707 255 L N 2.275 123.458 121.223 -0.066 0.000 2.499 255 L HA 0.100 4.461 4.340 0.035 0.000 0.273 255 L C 0.611 177.466 176.870 -0.026 0.000 1.195 255 L CA 0.374 55.177 54.840 -0.061 0.000 0.882 255 L CB -0.155 41.800 42.059 -0.173 0.000 1.133 255 L HN 0.132 nan 8.230 nan 0.000 0.483 256 D N 2.144 122.560 120.400 0.027 0.000 2.384 256 D HA -0.010 4.651 4.640 0.035 0.000 0.244 256 D C 0.818 177.130 176.300 0.021 0.000 1.251 256 D CA -0.142 53.884 54.000 0.043 0.000 0.961 256 D CB 0.448 41.305 40.800 0.096 0.000 1.116 256 D HN 0.603 nan 8.370 nan 0.000 0.484 257 E N -0.549 119.671 120.200 0.033 0.000 2.058 257 E HA -0.197 4.174 4.350 0.035 0.000 0.194 257 E C 1.325 177.946 176.600 0.035 0.000 0.997 257 E CA 1.700 58.114 56.400 0.023 0.000 0.801 257 E CB -0.190 29.527 29.700 0.028 0.000 0.746 257 E HN 0.458 nan 8.360 nan 0.000 0.450 258 D N -0.792 119.668 120.400 0.099 0.000 2.104 258 D HA -0.147 4.514 4.640 0.035 0.000 0.194 258 D C 1.915 178.189 176.300 -0.044 0.000 0.994 258 D CA 1.449 55.562 54.000 0.189 0.000 0.830 258 D CB -0.657 40.344 40.800 0.335 0.000 0.959 258 D HN 0.380 nan 8.370 nan 0.000 0.452 259 G N 1.205 109.850 108.800 -0.258 0.000 2.446 259 G HA2 -0.290 3.691 3.960 0.035 0.000 0.217 259 G HA3 -0.290 3.691 3.960 0.035 0.000 0.217 259 G C 1.717 176.383 174.900 -0.389 0.000 1.168 259 G CA 0.513 45.142 45.100 -0.785 0.000 0.771 259 G HN 0.245 nan 8.290 nan 0.000 0.551 260 R N 0.288 120.664 120.500 -0.207 0.000 2.092 260 R HA 0.002 4.363 4.340 0.035 0.000 0.231 260 R C 2.867 179.046 176.300 -0.202 0.000 1.119 260 R CA 1.200 57.225 56.100 -0.124 0.000 0.970 260 R CB -0.618 29.666 30.300 -0.026 0.000 0.864 260 R HN 0.402 nan 8.270 nan 0.000 0.440 261 S N 1.339 116.948 115.700 -0.151 0.000 2.353 261 S HA -0.138 4.353 4.470 0.035 0.000 0.222 261 S C 1.914 176.415 174.600 -0.165 0.000 1.035 261 S CA 1.049 59.187 58.200 -0.104 0.000 1.025 261 S CB -0.234 63.012 63.200 0.076 0.000 0.902 261 S HN 0.313 nan 8.310 nan 0.000 0.440 262 L N 0.609 121.616 121.223 -0.359 0.000 1.989 262 L HA -0.097 4.264 4.340 0.035 0.000 0.211 262 L C 2.537 179.276 176.870 -0.219 0.000 1.071 262 L CA 1.971 56.490 54.840 -0.535 0.000 0.749 262 L CB -0.723 40.787 42.059 -0.914 0.000 0.890 262 L HN 0.442 nan 8.230 nan 0.000 0.431 263 L N -0.029 121.139 121.223 -0.092 0.000 1.997 263 L HA -0.298 4.063 4.340 0.035 0.000 0.216 263 L C 2.871 179.641 176.870 -0.166 0.000 1.074 263 L CA 2.322 57.155 54.840 -0.012 0.000 0.763 263 L CB -0.828 41.197 42.059 -0.057 0.000 0.890 263 L HN 0.361 nan 8.230 nan 0.000 0.434 264 S N -1.302 114.152 115.700 -0.411 0.000 2.374 264 S HA -0.298 4.193 4.470 0.035 0.000 0.227 264 S C 1.939 176.134 174.600 -0.675 0.000 1.037 264 S CA 1.851 59.617 58.200 -0.722 0.000 1.024 264 S CB -0.307 62.360 63.200 -0.890 0.000 0.861 264 S HN 0.707 nan 8.310 nan 0.000 0.456 265 Q N -0.351 119.171 119.800 -0.462 0.000 2.224 265 Q HA 0.056 4.417 4.340 0.035 0.000 0.203 265 Q C 2.184 178.082 176.000 -0.171 0.000 0.970 265 Q CA 1.287 56.874 55.803 -0.361 0.000 0.865 265 Q CB -0.173 28.560 28.738 -0.008 0.000 0.922 265 Q HN 0.625 nan 8.270 nan 0.000 0.445 266 M N -0.224 119.296 119.600 -0.134 0.000 2.419 266 M HA -0.023 4.477 4.480 0.035 0.000 0.264 266 M C 1.152 177.402 176.300 -0.082 0.000 1.082 266 M CA 0.943 56.223 55.300 -0.033 0.000 1.119 266 M CB 0.358 32.961 32.600 0.004 0.000 1.398 266 M HN 0.141 nan 8.290 nan 0.000 0.453 267 L N -1.191 119.902 121.223 -0.217 0.000 2.818 267 L HA 0.189 4.550 4.340 0.035 0.000 0.243 267 L C -0.132 176.694 176.870 -0.073 0.000 1.185 267 L CA -0.371 54.291 54.840 -0.296 0.000 0.988 267 L CB -0.566 41.289 42.059 -0.340 0.000 1.292 267 L HN 0.201 nan 8.230 nan 0.000 0.519 268 H N -1.226 117.867 119.070 0.038 0.000 2.964 268 H HA -0.061 4.517 4.556 0.036 0.000 0.328 268 H C 0.569 175.900 175.328 0.006 0.000 1.030 268 H CA 0.053 56.108 56.048 0.012 0.000 1.445 268 H CB 0.792 30.553 29.762 -0.001 0.000 1.449 268 H HN 0.011 nan 8.280 nan 0.000 0.581 269 Y N 0.834 121.194 120.300 0.101 0.000 2.053 269 Y HA -0.238 4.333 4.550 0.036 0.000 0.277 269 Y C 1.512 176.715 175.900 -1.161 0.000 1.159 269 Y CA 1.593 59.486 58.100 -0.346 0.000 1.125 269 Y CB -0.145 38.273 38.460 -0.070 0.000 0.969 269 Y HN 0.655 nan 8.280 nan 0.000 0.492 270 D N 1.081 121.032 120.400 -0.748 0.000 2.346 270 D HA 0.013 4.673 4.640 0.035 0.000 0.260 270 D C -1.837 174.243 176.300 -0.367 0.000 1.252 270 D CA -1.844 51.640 54.000 -0.861 0.000 0.895 270 D CB 1.096 41.707 40.800 -0.315 0.000 1.097 270 D HN 0.064 nan 8.370 nan 0.000 0.489 271 P HA -0.122 nan 4.420 nan 0.000 0.221 271 P C 0.773 178.081 177.300 0.014 0.000 1.145 271 P CA 0.825 63.896 63.100 -0.048 0.000 0.795 271 P CB 0.329 32.055 31.700 0.043 0.000 0.775 272 N N 0.126 118.832 118.700 0.009 0.000 2.331 272 N HA -0.060 4.701 4.740 0.035 0.000 0.180 272 N C 1.440 176.954 175.510 0.006 0.000 1.019 272 N CA 0.913 53.979 53.050 0.026 0.000 0.881 272 N CB -0.079 38.434 38.487 0.042 0.000 0.972 272 N HN 0.352 nan 8.380 nan 0.000 0.435 273 K N 0.805 121.183 120.400 -0.036 0.000 2.262 273 K HA 0.057 4.398 4.320 0.035 0.000 0.200 273 K C 0.985 177.598 176.600 0.021 0.000 1.049 273 K CA -0.128 56.105 56.287 -0.089 0.000 0.979 273 K CB 0.280 32.620 32.500 -0.268 0.000 0.773 273 K HN 0.041 nan 8.250 nan 0.000 0.474 274 R N 2.118 122.683 120.500 0.107 0.000 2.585 274 R HA 0.052 4.413 4.340 0.035 0.000 0.275 274 R C -0.065 176.343 176.300 0.181 0.000 1.018 274 R CA -0.019 56.213 56.100 0.220 0.000 1.072 274 R CB 0.210 30.616 30.300 0.176 0.000 0.953 274 R HN 0.094 nan 8.270 nan 0.000 0.419 275 I N 3.317 124.005 120.570 0.197 0.000 2.813 275 I HA -0.067 4.124 4.170 0.035 0.000 0.287 275 I C 0.294 176.500 176.117 0.148 0.000 1.196 275 I CA 0.428 61.825 61.300 0.162 0.000 1.421 275 I CB 0.797 38.893 38.000 0.160 0.000 1.365 275 I HN 0.831 nan 8.210 nan 0.000 0.591 276 S N 5.688 121.470 115.700 0.137 0.000 2.632 276 S HA 0.374 4.865 4.470 0.035 0.000 0.267 276 S C 1.104 175.799 174.600 0.158 0.000 1.276 276 S CA -0.231 58.056 58.200 0.145 0.000 0.998 276 S CB 1.602 64.872 63.200 0.117 0.000 0.953 276 S HN 0.810 nan 8.310 nan 0.000 0.547 277 A N 1.319 124.251 122.820 0.186 0.000 1.917 277 A HA -0.150 4.191 4.320 0.035 0.000 0.219 277 A C 2.182 179.818 177.584 0.087 0.000 1.182 277 A CA 1.856 53.972 52.037 0.132 0.000 0.633 277 A CB -0.879 18.186 19.000 0.108 0.000 0.819 277 A HN 0.903 nan 8.150 nan 0.000 0.448 278 K N -0.607 119.848 120.400 0.090 0.000 2.025 278 K HA -0.053 4.288 4.320 0.035 0.000 0.207 278 K C 2.204 178.863 176.600 0.098 0.000 1.049 278 K CA 1.150 57.479 56.287 0.070 0.000 0.933 278 K CB -0.290 32.247 32.500 0.061 0.000 0.714 278 K HN 0.389 nan 8.250 nan 0.000 0.438 279 A N 0.850 123.741 122.820 0.118 0.000 1.969 279 A HA -0.027 4.314 4.320 0.035 0.000 0.218 279 A C 2.202 179.908 177.584 0.203 0.000 1.169 279 A CA 1.595 53.716 52.037 0.140 0.000 0.635 279 A CB -0.470 18.607 19.000 0.128 0.000 0.810 279 A HN 0.442 nan 8.150 nan 0.000 0.445 280 A N -0.244 122.705 122.820 0.215 0.000 1.969 280 A HA 0.038 4.378 4.320 0.035 0.000 0.218 280 A C 2.055 179.895 177.584 0.427 0.000 1.169 280 A CA 1.270 53.489 52.037 0.303 0.000 0.635 280 A CB -0.500 18.641 19.000 0.235 0.000 0.810 280 A HN 0.466 nan 8.150 nan 0.000 0.445 281 L N -0.958 120.413 121.223 0.247 0.000 2.141 281 L HA -0.116 4.245 4.340 0.035 0.000 0.209 281 L C 2.768 179.832 176.870 0.323 0.000 1.094 281 L CA 0.887 55.842 54.840 0.193 0.000 0.763 281 L CB -0.316 41.767 42.059 0.040 0.000 0.908 281 L HN 0.404 nan 8.230 nan 0.000 0.437 282 A N -2.060 120.922 122.820 0.269 0.000 2.235 282 A HA -0.094 4.247 4.320 0.035 0.000 0.208 282 A C 0.993 178.728 177.584 0.253 0.000 1.172 282 A CA 0.051 52.221 52.037 0.222 0.000 0.786 282 A CB -0.705 18.382 19.000 0.145 0.000 0.804 282 A HN 0.311 nan 8.150 nan 0.000 0.479 283 H N 0.600 119.842 119.070 0.286 0.000 2.848 283 H HA 0.100 4.678 4.556 0.037 0.000 0.341 283 H C -1.762 173.678 175.328 0.188 0.000 1.060 283 H CA -1.329 54.856 56.048 0.227 0.000 1.444 283 H CB 1.146 31.049 29.762 0.235 0.000 1.446 283 H HN 0.021 nan 8.280 nan 0.000 0.583 284 P HA -0.186 nan 4.420 nan 0.000 0.222 284 P C 1.360 178.755 177.300 0.158 0.000 1.142 284 P CA 0.815 63.931 63.100 0.027 0.000 0.788 284 P CB -0.221 31.427 31.700 -0.088 0.000 0.767 285 F N -0.401 119.655 119.950 0.176 0.000 2.202 285 F HA -0.126 4.420 4.527 0.032 0.000 0.301 285 F C 1.344 176.931 175.800 -0.354 0.000 1.082 285 F CA 1.276 59.180 58.000 -0.159 0.000 1.313 285 F CB -0.645 38.100 39.000 -0.426 0.000 1.024 285 F HN -0.184 nan 8.300 nan 0.000 0.495 286 F N -0.092 119.855 119.950 -0.005 0.000 2.664 286 F HA 0.156 4.702 4.527 0.032 0.000 0.301 286 F C 2.072 177.710 175.800 -0.270 0.000 1.126 286 F CA 0.064 57.906 58.000 -0.262 0.000 1.373 286 F CB -0.958 37.915 39.000 -0.212 0.000 1.042 286 F HN 0.029 nan 8.300 nan 0.000 0.535 287 Q N 1.124 120.891 119.800 -0.055 0.000 2.079 287 Q HA -0.167 4.194 4.340 0.035 0.000 0.200 287 Q C 1.160 177.104 176.000 -0.093 0.000 0.974 287 Q CA 1.801 57.575 55.803 -0.048 0.000 0.840 287 Q CB 0.046 28.769 28.738 -0.025 0.000 0.898 287 Q HN 0.384 nan 8.270 nan 0.000 0.430 288 D N -0.457 119.863 120.400 -0.134 0.000 2.491 288 D HA 0.021 4.682 4.640 0.035 0.000 0.228 288 D C -0.112 176.083 176.300 -0.174 0.000 1.183 288 D CA -0.289 53.632 54.000 -0.131 0.000 0.827 288 D CB -0.153 40.581 40.800 -0.110 0.000 0.989 288 D HN 0.070 nan 8.370 nan 0.000 0.494 289 V N 1.323 121.099 119.914 -0.231 0.000 2.763 289 V HA 0.331 4.472 4.120 0.035 0.000 0.306 289 V C 0.419 176.393 176.094 -0.200 0.000 1.059 289 V CA 0.822 62.955 62.300 -0.278 0.000 1.138 289 V CB 0.830 32.342 31.823 -0.519 0.000 0.940 289 V HN 0.634 nan 8.190 nan 0.000 0.489 290 T N 3.369 117.842 114.554 -0.136 0.000 2.838 290 T HA 0.488 4.859 4.350 0.035 0.000 0.292 290 T C -0.658 174.026 174.700 -0.027 0.000 1.113 290 T CA -0.881 61.176 62.100 -0.071 0.000 1.008 290 T CB 1.688 70.521 68.868 -0.058 0.000 1.259 290 T HN 0.678 nan 8.240 nan 0.000 0.520 291 K N 2.033 122.431 120.400 -0.003 0.000 2.562 291 K HA 0.445 4.786 4.320 0.035 0.000 0.206 291 K C -2.569 174.032 176.600 0.001 0.000 1.033 291 K CA -1.704 54.596 56.287 0.021 0.000 1.029 291 K CB 0.420 32.950 32.500 0.051 0.000 1.393 291 K HN 0.452 nan 8.250 nan 0.000 0.539 292 P HA 0.034 nan 4.420 nan 0.000 0.274 292 P C -0.853 176.444 177.300 -0.006 0.000 1.256 292 P CA -0.761 62.328 63.100 -0.018 0.000 0.795 292 P CB 0.815 32.495 31.700 -0.033 0.000 1.038 293 V N 0.110 120.031 119.914 0.012 0.000 2.370 293 V HA 0.538 4.679 4.120 0.035 0.000 0.279 293 V C -2.282 173.844 176.094 0.053 0.000 1.029 293 V CA -1.898 60.419 62.300 0.028 0.000 0.870 293 V CB 0.683 32.523 31.823 0.029 0.000 0.984 293 V HN 0.493 nan 8.190 nan 0.000 0.451 294 P HA 0.248 nan 4.420 nan 0.000 0.276 294 P C -1.157 176.251 177.300 0.180 0.000 1.261 294 P CA -0.183 63.003 63.100 0.143 0.000 0.800 294 P CB 0.582 32.335 31.700 0.087 0.000 1.066 295 H N 1.183 120.355 119.070 0.170 0.000 2.872 295 H HA 0.368 4.945 4.556 0.035 0.000 0.273 295 H C -0.759 174.701 175.328 0.219 0.000 1.205 295 H CA -0.242 55.893 56.048 0.145 0.000 1.342 295 H CB -0.902 28.930 29.762 0.116 0.000 1.469 295 H HN 0.171 nan 8.280 nan 0.000 0.487 296 L N 5.255 126.433 121.223 -0.074 0.000 2.295 296 L HA 0.423 4.784 4.340 0.035 0.000 0.285 296 L C 0.405 177.174 176.870 -0.169 0.000 1.035 296 L CA -0.958 53.815 54.840 -0.111 0.000 0.806 296 L CB 1.237 43.241 42.059 -0.091 0.000 1.214 296 L HN 0.477 nan 8.230 nan 0.000 0.426 297 R N 4.529 124.935 120.500 -0.157 0.000 2.229 297 R HA 0.616 4.977 4.340 0.035 0.000 0.332 297 R C -0.966 175.328 176.300 -0.008 0.000 0.989 297 R CA -0.334 55.725 56.100 -0.068 0.000 0.842 297 R CB 0.636 30.905 30.300 -0.052 0.000 1.119 297 R HN 0.588 nan 8.270 nan 0.000 0.456 298 L N 0.000 121.228 121.223 0.007 0.000 2.949 298 L HA 0.000 4.361 4.340 0.035 0.000 0.249 298 L CA 0.000 54.864 54.840 0.041 0.000 0.813 298 L CB 0.000 42.071 42.059 0.020 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502