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 3kl8_1_C DATA FIRST_RESID 8 DATA SEQUENCE KFSDNYDVKE ELXXXXXSVV RRCVHKTTGL EFAAKIINTX XXXXXDFQKL DATA SEQUENCE EREARICRKL QHPNIVRLHD SIQEESFHYL VFDLVTGGEL FEDIVAREFY DATA SEQUENCE SEADASHCIQ QILESIAYCH SNGIVHRNLK PENLLLASKA KGAAVKLADF DATA SEQUENCE GLAIEVNDSE AWHGFAGTPG YLSPEVLKKD PYSKPVDIWA CGVILYILLV DATA SEQUENCE GYPPFWDEDQ HRLYAQIKAG AYDYPSPEWD TVTPEAKSLI DSMLTVNPKK DATA SEQUENCE RITADQALKV PWICNRE 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.660 176.600 0.100 0.000 0.988 8 K CA 0.000 56.321 56.287 0.057 0.000 0.838 8 K CB 0.000 32.534 32.500 0.057 0.000 1.064 9 F N 1.007 120.902 119.950 -0.092 0.000 2.390 9 F HA 0.158 4.688 4.527 0.004 0.000 0.281 9 F C 1.710 177.502 175.800 -0.014 0.000 1.016 9 F CA 1.177 59.132 58.000 -0.075 0.000 1.286 9 F CB 0.222 38.904 39.000 -0.529 0.000 1.134 9 F HN -0.064 nan 8.300 nan 0.000 0.597 10 S N 0.856 116.614 115.700 0.097 0.000 2.444 10 S HA -0.280 4.193 4.470 0.005 0.000 0.244 10 S C 1.228 175.782 174.600 -0.075 0.000 1.025 10 S CA 1.710 59.929 58.200 0.033 0.000 0.995 10 S CB -0.763 62.493 63.200 0.093 0.000 0.781 10 S HN 0.483 nan 8.310 nan 0.000 0.496 11 D N 1.423 121.777 120.400 -0.077 0.000 2.078 11 D HA -0.046 4.597 4.640 0.005 0.000 0.193 11 D C 1.794 177.977 176.300 -0.195 0.000 0.990 11 D CA 1.375 55.314 54.000 -0.101 0.000 0.827 11 D CB -0.257 40.509 40.800 -0.057 0.000 0.975 11 D HN 0.381 nan 8.370 nan 0.000 0.451 12 N N -1.928 116.580 118.700 -0.321 0.000 2.510 12 N HA 0.075 4.818 4.740 0.005 0.000 0.186 12 N C -0.433 174.746 175.510 -0.552 0.000 1.051 12 N CA 0.080 52.846 53.050 -0.474 0.000 0.877 12 N CB 0.181 38.348 38.487 -0.533 0.000 1.183 12 N HN 0.163 nan 8.380 nan 0.000 0.443 13 Y N 0.713 120.740 120.300 -0.455 0.000 2.299 13 Y HA 0.350 4.902 4.550 0.004 0.000 0.326 13 Y C -0.077 175.599 175.900 -0.373 0.000 1.164 13 Y CA -0.902 56.913 58.100 -0.476 0.000 1.234 13 Y CB 0.743 38.702 38.460 -0.836 0.000 1.219 13 Y HN -0.102 nan 8.280 nan 0.000 0.497 14 D N 2.374 122.783 120.400 0.015 0.000 2.425 14 D HA 0.327 4.970 4.640 0.005 0.000 0.240 14 D C -0.943 175.439 176.300 0.136 0.000 1.080 14 D CA -0.446 53.582 54.000 0.046 0.000 0.836 14 D CB 0.883 41.689 40.800 0.010 0.000 1.125 14 D HN 0.433 nan 8.370 nan 0.000 0.525 15 V N 4.527 124.551 119.914 0.184 0.000 2.715 15 V HA 0.132 4.255 4.120 0.005 0.000 0.299 15 V C 0.953 177.126 176.094 0.132 0.000 1.054 15 V CA -0.052 62.373 62.300 0.209 0.000 1.077 15 V CB 0.712 32.673 31.823 0.230 0.000 0.972 15 V HN 0.324 nan 8.190 nan 0.000 0.484 16 K N 4.457 124.930 120.400 0.121 0.000 1.841 16 K HA 0.325 4.647 4.320 0.005 0.000 0.259 16 K C 0.014 176.656 176.600 0.070 0.000 0.999 16 K CA -0.690 55.646 56.287 0.083 0.000 1.053 16 K CB 0.114 32.658 32.500 0.073 0.000 2.249 16 K HN 0.627 nan 8.250 nan 0.000 0.894 17 E N 2.042 122.275 120.200 0.055 0.000 2.766 17 E HA -0.006 4.346 4.350 0.005 0.000 0.261 17 E C -0.307 176.318 176.600 0.043 0.000 1.427 17 E CA 0.146 56.572 56.400 0.042 0.000 1.085 17 E CB 0.346 30.066 29.700 0.034 0.000 1.074 17 E HN 0.535 nan 8.360 nan 0.000 0.651 18 E N -0.902 119.316 120.200 0.029 0.000 2.440 18 E HA 0.649 5.001 4.350 0.005 0.000 0.263 18 E C -0.451 176.159 176.600 0.017 0.000 0.938 18 E CA -1.042 55.370 56.400 0.022 0.000 0.831 18 E CB 1.328 31.031 29.700 0.005 0.000 1.456 18 E HN 0.473 nan 8.360 nan 0.000 0.427 26 V N 4.466 124.340 119.914 -0.066 0.000 2.834 26 V HA 0.537 4.660 4.120 0.005 0.000 0.301 26 V C -0.920 175.127 176.094 -0.078 0.000 1.066 26 V CA -0.562 61.695 62.300 -0.071 0.000 1.052 26 V CB 0.897 32.669 31.823 -0.085 0.000 1.021 26 V HN 0.233 nan 8.190 nan 0.000 0.480 27 V N 4.506 124.389 119.914 -0.052 0.000 3.074 27 V HA 0.785 4.907 4.120 0.005 0.000 0.314 27 V C -1.500 174.590 176.094 -0.007 0.000 1.117 27 V CA -1.177 61.105 62.300 -0.029 0.000 1.014 27 V CB 2.251 34.066 31.823 -0.013 0.000 1.057 27 V HN 0.759 nan 8.190 nan 0.000 0.438 28 R N 1.799 122.316 120.500 0.029 0.000 2.753 28 R HA 0.425 4.768 4.340 0.005 0.000 0.272 28 R C -1.350 175.014 176.300 0.107 0.000 1.034 28 R CA -1.073 55.060 56.100 0.054 0.000 0.869 28 R CB 1.505 31.828 30.300 0.039 0.000 1.264 28 R HN 0.743 nan 8.270 nan 0.000 0.481 29 R N 0.517 121.083 120.500 0.111 0.000 2.840 29 R HA 0.566 4.908 4.340 0.005 0.000 0.282 29 R C -0.605 175.807 176.300 0.185 0.000 1.133 29 R CA 0.700 56.886 56.100 0.144 0.000 1.208 29 R CB 0.581 30.946 30.300 0.109 0.000 1.160 29 R HN 0.915 nan 8.270 nan 0.000 0.576 30 C N -1.371 118.051 119.300 0.205 0.000 3.034 30 C HA 0.497 4.959 4.460 0.005 0.000 0.336 30 C C -1.558 173.559 174.990 0.212 0.000 1.304 30 C CA -1.318 57.842 59.018 0.236 0.000 1.197 30 C CB -0.029 27.923 27.740 0.354 0.000 1.373 30 C HN 0.690 nan 8.230 nan 0.000 0.459 31 V N 1.344 121.374 119.914 0.194 0.000 2.733 31 V HA 0.348 4.471 4.120 0.005 0.000 0.306 31 V C -0.270 175.916 176.094 0.153 0.000 1.084 31 V CA -0.213 62.157 62.300 0.117 0.000 0.905 31 V CB 1.756 33.591 31.823 0.021 0.000 1.010 31 V HN 0.931 nan 8.190 nan 0.000 0.424 32 H N 4.702 123.784 119.070 0.019 0.000 2.972 32 H HA -0.034 4.525 4.556 0.004 0.000 0.343 32 H C 0.374 175.594 175.328 -0.181 0.000 1.054 32 H CA 0.172 56.135 56.048 -0.143 0.000 1.412 32 H CB 1.525 31.236 29.762 -0.085 0.000 1.385 32 H HN 0.537 nan 8.280 nan 0.000 0.600 33 K N 3.266 123.304 120.400 -0.604 0.000 2.031 33 K HA -0.038 4.285 4.320 0.005 0.000 0.205 33 K C 1.451 177.761 176.600 -0.483 0.000 1.049 33 K CA 1.864 57.875 56.287 -0.460 0.000 0.939 33 K CB -0.174 32.084 32.500 -0.404 0.000 0.717 33 K HN 0.800 nan 8.250 nan 0.000 0.438 34 T N 0.008 114.086 114.554 -0.793 0.000 2.590 34 T HA -0.122 4.230 4.350 0.005 0.000 0.257 34 T C 1.147 175.706 174.700 -0.235 0.000 1.080 34 T CA 2.128 63.959 62.100 -0.449 0.000 1.180 34 T CB -0.147 68.503 68.868 -0.364 0.000 0.865 34 T HN 0.384 nan 8.240 nan 0.000 0.403 35 T N -0.652 113.845 114.554 -0.095 0.000 3.088 35 T HA 0.177 4.530 4.350 0.005 0.000 0.259 35 T C 1.235 175.919 174.700 -0.027 0.000 1.122 35 T CA 0.110 62.225 62.100 0.025 0.000 1.095 35 T CB 0.316 69.270 68.868 0.143 0.000 0.930 35 T HN 0.182 nan 8.240 nan 0.000 0.508 36 G N 2.340 111.106 108.800 -0.057 0.000 2.225 36 G HA2 -0.245 3.718 3.960 0.005 0.000 0.267 36 G HA3 -0.245 3.718 3.960 0.005 0.000 0.267 36 G C -0.091 174.744 174.900 -0.108 0.000 1.024 36 G CA -0.111 44.943 45.100 -0.077 0.000 0.784 36 G HN 0.395 nan 8.290 nan 0.000 0.507 37 L N 0.586 121.707 121.223 -0.169 0.000 2.281 37 L HA 0.336 4.678 4.340 0.005 0.000 0.285 37 L C 1.002 177.515 176.870 -0.594 0.000 1.074 37 L CA -0.579 54.037 54.840 -0.373 0.000 0.817 37 L CB 0.766 42.540 42.059 -0.474 0.000 1.168 37 L HN 0.222 nan 8.230 nan 0.000 0.434 38 E N 2.538 122.514 120.200 -0.372 0.000 2.442 38 E HA 0.144 4.497 4.350 0.005 0.000 0.262 38 E C -0.950 175.432 176.600 -0.363 0.000 1.004 38 E CA 0.543 56.798 56.400 -0.242 0.000 0.928 38 E CB 0.562 30.215 29.700 -0.079 0.000 0.937 38 E HN 0.215 nan 8.360 nan 0.000 0.446 39 F N -0.122 119.912 119.950 0.139 0.000 2.790 39 F HA 0.615 5.144 4.527 0.004 0.000 0.337 39 F C -0.393 175.493 175.800 0.145 0.000 1.163 39 F CA -1.138 56.953 58.000 0.151 0.000 0.997 39 F CB 1.095 40.190 39.000 0.159 0.000 1.437 39 F HN 0.384 nan 8.300 nan 0.000 0.512 40 A N 0.501 123.569 122.820 0.413 0.000 2.319 40 A HA 0.828 5.151 4.320 0.005 0.000 0.310 40 A C -1.340 176.399 177.584 0.258 0.000 1.152 40 A CA -0.466 51.734 52.037 0.272 0.000 0.783 40 A CB 0.627 19.759 19.000 0.220 0.000 1.184 40 A HN 0.968 nan 8.150 nan 0.000 0.474 41 A N 2.911 125.854 122.820 0.205 0.000 2.277 41 A HA 0.578 4.901 4.320 0.005 0.000 0.318 41 A C 0.061 177.695 177.584 0.082 0.000 1.339 41 A CA -0.587 51.542 52.037 0.154 0.000 0.875 41 A CB 0.236 19.354 19.000 0.196 0.000 1.158 41 A HN 0.828 nan 8.150 nan 0.000 0.514 42 K N 3.390 123.869 120.400 0.132 0.000 2.368 42 K HA 0.429 4.752 4.320 0.005 0.000 0.282 42 K C -0.939 175.603 176.600 -0.097 0.000 1.035 42 K CA 0.061 56.377 56.287 0.048 0.000 0.973 42 K CB 0.237 32.825 32.500 0.147 0.000 0.957 42 K HN 0.652 nan 8.250 nan 0.000 0.474 43 I N 7.033 127.485 120.570 -0.197 0.000 2.420 43 I HA 0.269 4.442 4.170 0.005 0.000 0.282 43 I C -0.148 175.829 176.117 -0.232 0.000 1.019 43 I CA -0.696 60.362 61.300 -0.403 0.000 1.130 43 I CB 1.010 38.639 38.000 -0.618 0.000 1.262 43 I HN 0.563 nan 8.210 nan 0.000 0.454 44 I N 4.694 125.212 120.570 -0.088 0.000 3.062 44 I HA 0.376 4.549 4.170 0.005 0.000 0.318 44 I C -0.007 176.215 176.117 0.175 0.000 1.026 44 I CA -0.564 60.766 61.300 0.050 0.000 1.096 44 I CB 1.731 39.799 38.000 0.114 0.000 1.348 44 I HN 0.536 nan 8.210 nan 0.000 0.543 45 N N 0.452 119.278 118.700 0.210 0.000 2.380 45 N HA 0.541 5.284 4.740 0.005 0.000 0.290 45 N C -1.322 174.283 175.510 0.159 0.000 1.236 45 N CA -0.446 52.771 53.050 0.278 0.000 0.780 45 N CB 1.990 40.628 38.487 0.251 0.000 1.438 45 N HN 0.625 nan 8.380 nan 0.000 0.491 54 F N 2.054 121.989 119.950 -0.026 0.000 2.171 54 F HA -0.029 4.501 4.527 0.005 0.000 0.300 54 F C 2.126 177.894 175.800 -0.053 0.000 1.090 54 F CA 1.675 59.646 58.000 -0.048 0.000 1.293 54 F CB 0.265 39.235 39.000 -0.050 0.000 1.013 54 F HN -0.077 nan 8.300 nan 0.000 0.486 55 Q N 0.176 120.046 119.800 0.117 0.000 2.472 55 Q HA -0.116 4.227 4.340 0.005 0.000 0.208 55 Q C 1.633 177.606 176.000 -0.045 0.000 0.958 55 Q CA 0.688 56.512 55.803 0.035 0.000 0.932 55 Q CB 0.049 28.838 28.738 0.084 0.000 1.007 55 Q HN 0.445 nan 8.270 nan 0.000 0.508 56 K N -0.450 119.915 120.400 -0.059 0.000 2.262 56 K HA 0.034 4.357 4.320 0.005 0.000 0.200 56 K C 1.716 178.247 176.600 -0.116 0.000 1.049 56 K CA 0.449 56.697 56.287 -0.063 0.000 0.979 56 K CB 0.340 32.819 32.500 -0.035 0.000 0.773 56 K HN 0.237 nan 8.250 nan 0.000 0.474 57 L N 0.393 121.490 121.223 -0.211 0.000 2.307 57 L HA -0.008 4.335 4.340 0.005 0.000 0.211 57 L C 2.319 178.994 176.870 -0.324 0.000 1.099 57 L CA 0.462 55.136 54.840 -0.277 0.000 0.816 57 L CB -0.332 41.487 42.059 -0.399 0.000 0.952 57 L HN 0.108 nan 8.230 nan 0.000 0.455 58 E N 1.600 121.580 120.200 -0.366 0.000 2.026 58 E HA -0.301 4.052 4.350 0.005 0.000 0.206 58 E C 2.275 178.791 176.600 -0.139 0.000 1.028 58 E CA 1.913 58.166 56.400 -0.245 0.000 0.845 58 E CB -0.183 29.433 29.700 -0.139 0.000 0.772 58 E HN 0.170 nan 8.360 nan 0.000 0.462 59 R N 0.231 120.672 120.500 -0.098 0.000 2.097 59 R HA -0.257 4.085 4.340 0.005 0.000 0.236 59 R C 2.543 178.802 176.300 -0.068 0.000 1.135 59 R CA 2.202 58.264 56.100 -0.064 0.000 0.934 59 R CB -0.563 29.711 30.300 -0.043 0.000 0.846 59 R HN 0.485 nan 8.270 nan 0.000 0.431 60 E N -0.389 119.767 120.200 -0.073 0.000 2.070 60 E HA -0.244 4.109 4.350 0.005 0.000 0.197 60 E C 1.750 178.310 176.600 -0.066 0.000 1.004 60 E CA 1.586 57.954 56.400 -0.054 0.000 0.805 60 E CB -0.168 29.506 29.700 -0.043 0.000 0.744 60 E HN 0.497 nan 8.360 nan 0.000 0.451 61 A N 1.746 124.517 122.820 -0.081 0.000 1.898 61 A HA -0.204 4.118 4.320 0.005 0.000 0.216 61 A C 2.235 179.769 177.584 -0.083 0.000 1.181 61 A CA 1.613 53.610 52.037 -0.068 0.000 0.620 61 A CB -0.707 18.245 19.000 -0.081 0.000 0.819 61 A HN 0.378 nan 8.150 nan 0.000 0.442 62 R N 0.223 120.676 120.500 -0.078 0.000 2.119 62 R HA -0.195 4.148 4.340 0.005 0.000 0.246 62 R C 1.839 178.088 176.300 -0.085 0.000 1.146 62 R CA 2.221 58.281 56.100 -0.067 0.000 0.962 62 R CB -0.608 29.661 30.300 -0.051 0.000 0.863 62 R HN 0.540 nan 8.270 nan 0.000 0.442 63 I N 0.728 121.237 120.570 -0.102 0.000 2.127 63 I HA -0.354 3.819 4.170 0.005 0.000 0.241 63 I C 2.511 178.495 176.117 -0.221 0.000 1.075 63 I CA 1.520 62.736 61.300 -0.139 0.000 1.334 63 I CB -0.592 37.325 38.000 -0.137 0.000 1.040 63 I HN 0.365 nan 8.210 nan 0.000 0.405 64 C N 0.261 119.386 119.300 -0.292 0.000 2.422 64 C HA -0.115 4.348 4.460 0.005 0.000 0.286 64 C C 2.766 177.638 174.990 -0.197 0.000 1.412 64 C CA 0.431 59.239 59.018 -0.349 0.000 1.786 64 C CB -1.635 25.973 27.740 -0.220 0.000 1.835 64 C HN 0.457 nan 8.230 nan 0.000 0.533 65 R N 1.075 121.488 120.500 -0.146 0.000 2.240 65 R HA 0.010 4.352 4.340 0.005 0.000 0.203 65 R C 1.879 178.143 176.300 -0.060 0.000 1.011 65 R CA 0.633 56.669 56.100 -0.106 0.000 1.007 65 R CB -0.009 30.238 30.300 -0.089 0.000 0.911 65 R HN 0.541 nan 8.270 nan 0.000 0.468 66 K N -0.071 120.293 120.400 -0.060 0.000 2.314 66 K HA 0.076 4.399 4.320 0.005 0.000 0.198 66 K C 0.099 176.727 176.600 0.047 0.000 1.045 66 K CA 0.401 56.676 56.287 -0.019 0.000 0.988 66 K CB 0.378 32.852 32.500 -0.043 0.000 0.783 66 K HN 0.124 nan 8.250 nan 0.000 0.484 67 L N 2.960 124.203 121.223 0.033 0.000 2.314 67 L HA 0.171 4.513 4.340 0.005 0.000 0.275 67 L C -0.457 176.491 176.870 0.131 0.000 1.068 67 L CA -0.410 54.546 54.840 0.193 0.000 0.894 67 L CB 0.723 42.818 42.059 0.060 0.000 1.275 67 L HN -0.048 nan 8.230 nan 0.000 0.432 68 Q N 3.972 123.879 119.800 0.178 0.000 2.506 68 Q HA 0.370 4.713 4.340 0.005 0.000 0.242 68 Q C -0.992 174.945 176.000 -0.105 0.000 1.060 68 Q CA -0.100 55.724 55.803 0.035 0.000 0.826 68 Q CB 1.731 30.504 28.738 0.058 0.000 1.169 68 Q HN 0.484 nan 8.270 nan 0.000 0.521 69 H N 1.986 120.882 119.070 -0.291 0.000 2.974 69 H HA 0.236 4.795 4.556 0.004 0.000 0.366 69 H C -2.251 172.962 175.328 -0.192 0.000 1.155 69 H CA -1.651 54.140 56.048 -0.429 0.000 1.186 69 H CB 2.666 31.888 29.762 -0.899 0.000 1.799 69 H HN 0.003 nan 8.280 nan 0.000 0.541 70 P HA -0.096 nan 4.420 nan 0.000 0.217 70 P C 0.108 177.358 177.300 -0.083 0.000 1.148 70 P CA 1.399 64.329 63.100 -0.284 0.000 0.828 70 P CB 0.295 31.779 31.700 -0.360 0.000 0.783 71 N N -1.235 117.512 118.700 0.078 0.000 2.276 71 N HA 0.167 4.910 4.740 0.005 0.000 0.212 71 N C -0.080 175.526 175.510 0.160 0.000 1.127 71 N CA 0.161 53.301 53.050 0.149 0.000 0.834 71 N CB -0.060 38.533 38.487 0.178 0.000 1.014 71 N HN 0.179 nan 8.380 nan 0.000 0.491 72 I N 0.824 121.490 120.570 0.160 0.000 2.410 72 I HA 0.231 4.403 4.170 0.005 0.000 0.286 72 I C -0.095 176.100 176.117 0.130 0.000 1.009 72 I CA -0.945 60.459 61.300 0.173 0.000 1.111 72 I CB 2.446 40.564 38.000 0.196 0.000 1.262 72 I HN -0.125 nan 8.210 nan 0.000 0.443 73 V N 7.985 127.990 119.914 0.150 0.000 2.620 73 V HA -0.147 3.976 4.120 0.005 0.000 0.250 73 V C 0.402 176.575 176.094 0.132 0.000 0.990 73 V CA 0.559 62.938 62.300 0.132 0.000 1.196 73 V CB -0.574 31.315 31.823 0.111 0.000 1.075 73 V HN 0.558 nan 8.190 nan 0.000 0.473 74 R N 4.477 124.978 120.500 0.001 0.000 2.570 74 R HA 0.193 4.536 4.340 0.005 0.000 0.277 74 R C -0.358 175.716 176.300 -0.376 0.000 1.039 74 R CA -0.704 55.280 56.100 -0.193 0.000 1.065 74 R CB 0.346 30.463 30.300 -0.306 0.000 0.964 74 R HN 0.272 nan 8.270 nan 0.000 0.428 75 L N 3.353 124.351 121.223 -0.375 0.000 2.290 75 L HA 0.147 4.490 4.340 0.005 0.000 0.284 75 L C 0.354 176.845 176.870 -0.631 0.000 1.078 75 L CA 0.270 54.697 54.840 -0.689 0.000 0.815 75 L CB 0.644 42.347 42.059 -0.593 0.000 1.162 75 L HN 0.607 nan 8.230 nan 0.000 0.435 76 H N 1.939 120.734 119.070 -0.459 0.000 2.422 76 H HA 0.329 4.887 4.556 0.004 0.000 0.303 76 H C -0.359 174.802 175.328 -0.278 0.000 1.033 76 H CA 0.197 56.033 56.048 -0.353 0.000 1.335 76 H CB 0.702 30.169 29.762 -0.493 0.000 1.458 76 H HN 0.580 nan 8.280 nan 0.000 0.556 77 D N -0.438 119.839 120.400 -0.205 0.000 2.756 77 D HA 0.237 4.880 4.640 0.005 0.000 0.226 77 D C -1.073 175.124 176.300 -0.171 0.000 1.186 77 D CA -0.390 53.531 54.000 -0.131 0.000 0.845 77 D CB 2.606 43.391 40.800 -0.025 0.000 1.610 77 D HN -0.013 nan 8.370 nan 0.000 0.465 78 S N 2.439 118.082 115.700 -0.094 0.000 2.519 78 S HA 0.759 5.232 4.470 0.005 0.000 0.309 78 S C -1.007 173.549 174.600 -0.073 0.000 1.100 78 S CA -0.611 57.544 58.200 -0.075 0.000 1.059 78 S CB 0.242 63.449 63.200 0.011 0.000 1.008 78 S HN 0.383 nan 8.310 nan 0.000 0.478 79 I N 3.584 124.038 120.570 -0.193 0.000 2.534 79 I HA 0.316 4.489 4.170 0.005 0.000 0.288 79 I C -0.897 175.035 176.117 -0.309 0.000 1.077 79 I CA -0.695 60.517 61.300 -0.147 0.000 1.051 79 I CB 2.312 40.307 38.000 -0.008 0.000 1.234 79 I HN 0.522 nan 8.210 nan 0.000 0.425 80 Q N 5.938 125.668 119.800 -0.117 0.000 2.331 80 Q HA 0.301 4.644 4.340 0.005 0.000 0.257 80 Q C -0.291 175.758 176.000 0.081 0.000 0.957 80 Q CA 0.028 55.850 55.803 0.033 0.000 0.923 80 Q CB 1.248 30.101 28.738 0.191 0.000 1.212 80 Q HN 0.505 nan 8.270 nan 0.000 0.443 81 E N 2.729 123.018 120.200 0.148 0.000 3.388 81 E HA 0.115 4.467 4.350 0.005 0.000 0.402 81 E C 0.145 176.794 176.600 0.082 0.000 0.387 81 E CA 0.092 56.569 56.400 0.127 0.000 2.276 81 E CB 0.213 30.053 29.700 0.234 0.000 2.207 81 E HN 0.740 nan 8.360 nan 0.000 0.469 82 E N 0.535 120.764 120.200 0.049 0.000 2.046 82 E HA -0.015 4.338 4.350 0.005 0.000 0.199 82 E C 1.843 178.378 176.600 -0.109 0.000 0.948 82 E CA 0.859 57.232 56.400 -0.046 0.000 0.876 82 E CB 0.042 29.688 29.700 -0.090 0.000 0.901 82 E HN 0.213 nan 8.360 nan 0.000 0.479 83 S N -0.238 115.291 115.700 -0.285 0.000 2.512 83 S HA 0.207 4.680 4.470 0.005 0.000 0.216 83 S C 0.367 174.844 174.600 -0.205 0.000 1.006 83 S CA -0.433 57.573 58.200 -0.323 0.000 0.915 83 S CB 0.033 62.944 63.200 -0.481 0.000 0.824 83 S HN 0.033 nan 8.310 nan 0.000 0.497 84 F N 1.620 121.619 119.950 0.081 0.000 2.397 84 F HA 0.564 5.093 4.527 0.004 0.000 0.331 84 F C 0.556 176.424 175.800 0.114 0.000 1.090 84 F CA -1.184 56.833 58.000 0.029 0.000 1.065 84 F CB 0.820 39.768 39.000 -0.087 0.000 1.184 84 F HN 0.127 nan 8.300 nan 0.000 0.499 85 H N 1.277 120.435 119.070 0.147 0.000 2.469 85 H HA 0.434 4.993 4.556 0.004 0.000 0.342 85 H C -1.603 173.661 175.328 -0.107 0.000 1.115 85 H CA -0.664 55.473 56.048 0.148 0.000 1.204 85 H CB 0.989 30.886 29.762 0.226 0.000 1.492 85 H HN 0.408 nan 8.280 nan 0.000 0.499 86 Y N 4.225 124.306 120.300 -0.364 0.000 2.364 86 Y HA 0.392 4.945 4.550 0.005 0.000 0.340 86 Y C -0.731 175.013 175.900 -0.260 0.000 0.975 86 Y CA -0.907 56.974 58.100 -0.366 0.000 1.089 86 Y CB 1.309 39.355 38.460 -0.690 0.000 1.192 86 Y HN 0.423 nan 8.280 nan 0.000 0.454 87 L N 5.216 126.415 121.223 -0.039 0.000 2.377 87 L HA 0.496 4.838 4.340 0.005 0.000 0.270 87 L C -0.925 175.806 176.870 -0.232 0.000 0.991 87 L CA -0.590 54.171 54.840 -0.132 0.000 0.851 87 L CB 1.631 43.722 42.059 0.053 0.000 1.218 87 L HN 0.505 nan 8.230 nan 0.000 0.420 88 V N 4.204 123.886 119.914 -0.387 0.000 2.389 88 V HA 0.274 4.397 4.120 0.005 0.000 0.264 88 V C -0.622 175.148 176.094 -0.540 0.000 1.049 88 V CA 0.225 62.309 62.300 -0.360 0.000 0.932 88 V CB 0.481 32.031 31.823 -0.455 0.000 1.011 88 V HN 0.404 nan 8.190 nan 0.000 0.475 89 F N 2.741 122.595 119.950 -0.159 0.000 2.523 89 F HA 0.288 4.818 4.527 0.005 0.000 0.329 89 F C 0.748 176.518 175.800 -0.049 0.000 1.061 89 F CA -0.851 57.053 58.000 -0.160 0.000 0.967 89 F CB 1.057 40.014 39.000 -0.073 0.000 1.218 89 F HN 0.384 nan 8.300 nan 0.000 0.480 90 D N 1.432 121.940 120.400 0.180 0.000 2.515 90 D HA 0.039 4.682 4.640 0.005 0.000 0.232 90 D C -0.607 175.883 176.300 0.317 0.000 1.157 90 D CA 0.381 54.571 54.000 0.316 0.000 0.871 90 D CB 0.653 41.584 40.800 0.218 0.000 1.200 90 D HN 0.201 nan 8.370 nan 0.000 0.466 91 L N 3.614 125.042 121.223 0.341 0.000 2.272 91 L HA 0.410 4.752 4.340 0.005 0.000 0.289 91 L C -1.037 175.924 176.870 0.152 0.000 1.032 91 L CA -0.263 54.716 54.840 0.232 0.000 0.810 91 L CB 0.941 43.135 42.059 0.226 0.000 1.205 91 L HN 0.237 nan 8.230 nan 0.000 0.422 92 V N 5.751 125.730 119.914 0.108 0.000 2.656 92 V HA 0.429 4.551 4.120 0.005 0.000 0.307 92 V C 0.061 176.189 176.094 0.056 0.000 1.051 92 V CA -0.134 62.212 62.300 0.076 0.000 0.893 92 V CB 2.392 34.253 31.823 0.063 0.000 0.999 92 V HN 0.857 nan 8.190 nan 0.000 0.426 93 T N 0.632 115.215 114.554 0.047 0.000 2.964 93 T HA 0.082 4.435 4.350 0.005 0.000 0.250 93 T C 1.461 176.179 174.700 0.030 0.000 0.982 93 T CA -0.011 62.111 62.100 0.037 0.000 0.959 93 T CB 0.301 69.190 68.868 0.035 0.000 1.141 93 T HN 0.528 nan 8.240 nan 0.000 0.494 94 G N 2.047 110.865 108.800 0.031 0.000 2.687 94 G HA2 0.327 4.289 3.960 0.005 0.000 0.209 94 G HA3 0.327 4.289 3.960 0.005 0.000 0.209 94 G C 0.908 175.827 174.900 0.032 0.000 1.146 94 G CA 0.130 45.247 45.100 0.028 0.000 0.787 94 G HN 0.699 nan 8.290 nan 0.000 0.532 95 G N -0.363 108.456 108.800 0.032 0.000 2.750 95 G HA2 -0.223 3.740 3.960 0.005 0.000 0.228 95 G HA3 -0.223 3.740 3.960 0.005 0.000 0.228 95 G C -0.163 174.762 174.900 0.041 0.000 1.367 95 G CA -0.212 44.909 45.100 0.035 0.000 0.871 95 G HN 0.526 nan 8.290 nan 0.000 0.560 96 E N -0.513 119.720 120.200 0.055 0.000 2.373 96 E HA 0.341 4.694 4.350 0.005 0.000 0.263 96 E C 1.467 178.120 176.600 0.088 0.000 1.073 96 E CA -0.290 56.150 56.400 0.067 0.000 0.894 96 E CB 1.247 30.999 29.700 0.088 0.000 1.008 96 E HN 0.554 nan 8.360 nan 0.000 0.420 97 L N 2.639 123.905 121.223 0.072 0.000 2.141 97 L HA -0.109 4.234 4.340 0.005 0.000 0.209 97 L C 1.800 178.706 176.870 0.061 0.000 1.094 97 L CA 1.441 56.316 54.840 0.057 0.000 0.763 97 L CB -0.482 41.584 42.059 0.011 0.000 0.908 97 L HN 0.694 nan 8.230 nan 0.000 0.437 98 F N 0.951 120.881 119.950 -0.034 0.000 2.063 98 F HA -0.314 4.216 4.527 0.004 0.000 0.298 98 F C 2.306 178.102 175.800 -0.007 0.000 1.109 98 F CA 2.413 60.399 58.000 -0.024 0.000 1.212 98 F CB -0.246 38.745 39.000 -0.014 0.000 0.973 98 F HN 0.243 nan 8.300 nan 0.000 0.480 99 E N -0.439 119.923 120.200 0.270 0.000 2.058 99 E HA -0.295 4.058 4.350 0.005 0.000 0.194 99 E C 1.793 178.408 176.600 0.025 0.000 0.997 99 E CA 1.648 58.141 56.400 0.156 0.000 0.801 99 E CB -0.466 29.328 29.700 0.158 0.000 0.746 99 E HN 0.495 nan 8.360 nan 0.000 0.450 100 D N 0.133 120.559 120.400 0.043 0.000 2.309 100 D HA -0.093 4.549 4.640 0.005 0.000 0.212 100 D C 1.650 177.989 176.300 0.065 0.000 0.968 100 D CA 0.702 54.738 54.000 0.060 0.000 0.882 100 D CB 0.123 40.993 40.800 0.117 0.000 0.918 100 D HN 0.157 nan 8.370 nan 0.000 0.503 101 I N 0.141 120.676 120.570 -0.059 0.000 2.585 101 I HA -0.076 4.097 4.170 0.005 0.000 0.254 101 I C 2.195 178.209 176.117 -0.172 0.000 1.129 101 I CA 0.374 61.593 61.300 -0.135 0.000 1.455 101 I CB -0.259 37.550 38.000 -0.318 0.000 1.111 101 I HN 0.032 nan 8.210 nan 0.000 0.433 102 V N 0.535 120.289 119.914 -0.266 0.000 2.515 102 V HA -0.165 3.958 4.120 0.005 0.000 0.250 102 V C 2.650 178.694 176.094 -0.083 0.000 1.058 102 V CA 1.615 63.800 62.300 -0.191 0.000 1.064 102 V CB -0.230 31.477 31.823 -0.193 0.000 0.675 102 V HN 0.091 nan 8.190 nan 0.000 0.461 103 A N 2.371 125.157 122.820 -0.057 0.000 1.851 103 A HA -0.168 4.155 4.320 0.005 0.000 0.216 103 A C 2.286 179.841 177.584 -0.047 0.000 1.195 103 A CA 2.202 54.219 52.037 -0.032 0.000 0.622 103 A CB -0.522 18.469 19.000 -0.016 0.000 0.831 103 A HN 0.549 nan 8.150 nan 0.000 0.444 104 R N -1.608 118.864 120.500 -0.047 0.000 2.317 104 R HA 0.203 4.546 4.340 0.005 0.000 0.208 104 R C 0.456 176.671 176.300 -0.142 0.000 0.914 104 R CA 0.566 56.602 56.100 -0.108 0.000 1.060 104 R CB 0.074 30.298 30.300 -0.127 0.000 1.015 104 R HN 0.663 nan 8.270 nan 0.000 0.498 105 E N -0.804 119.366 120.200 -0.050 0.000 4.934 105 E HA -0.260 4.093 4.350 0.005 0.000 0.166 105 E C -0.527 176.183 176.600 0.184 0.000 1.091 105 E CA 1.958 58.390 56.400 0.053 0.000 2.341 105 E CB -0.918 28.869 29.700 0.145 0.000 1.744 105 E HN 0.369 nan 8.360 nan 0.000 0.492 106 F N -2.466 117.457 119.950 -0.044 0.000 2.735 106 F HA 0.427 4.956 4.527 0.005 0.000 0.316 106 F C -0.967 174.910 175.800 0.128 0.000 1.093 106 F CA -1.206 56.760 58.000 -0.056 0.000 0.989 106 F CB 0.293 39.172 39.000 -0.201 0.000 1.246 106 F HN -0.110 nan 8.300 nan 0.000 0.463 107 Y N 2.066 122.307 120.300 -0.099 0.000 2.357 107 Y HA 0.431 4.983 4.550 0.004 0.000 0.340 107 Y C 1.314 177.172 175.900 -0.070 0.000 1.260 107 Y CA -0.299 57.716 58.100 -0.141 0.000 1.425 107 Y CB 1.207 39.628 38.460 -0.064 0.000 1.326 107 Y HN 0.851 nan 8.280 nan 0.000 0.580 108 S N 0.193 115.890 115.700 -0.006 0.000 2.632 108 S HA 0.085 4.558 4.470 0.005 0.000 0.267 108 S C 0.592 175.234 174.600 0.070 0.000 1.276 108 S CA -0.799 57.408 58.200 0.012 0.000 0.998 108 S CB 1.185 64.338 63.200 -0.078 0.000 0.953 108 S HN 0.739 nan 8.310 nan 0.000 0.547 109 E N 0.917 121.165 120.200 0.079 0.000 2.110 109 E HA -0.144 4.209 4.350 0.005 0.000 0.193 109 E C 2.282 178.817 176.600 -0.108 0.000 0.988 109 E CA 1.159 57.645 56.400 0.143 0.000 0.804 109 E CB -0.488 29.363 29.700 0.252 0.000 0.745 109 E HN 0.768 nan 8.360 nan 0.000 0.458 110 A N 2.322 125.059 122.820 -0.138 0.000 1.845 110 A HA -0.236 4.087 4.320 0.005 0.000 0.215 110 A C 1.866 179.366 177.584 -0.139 0.000 1.195 110 A CA 1.865 53.781 52.037 -0.202 0.000 0.616 110 A CB -0.532 18.372 19.000 -0.160 0.000 0.832 110 A HN 0.074 nan 8.150 nan 0.000 0.443 111 D N -0.067 120.275 120.400 -0.096 0.000 2.149 111 D HA -0.072 4.570 4.640 0.005 0.000 0.198 111 D C 2.198 178.578 176.300 0.134 0.000 0.990 111 D CA 1.466 55.431 54.000 -0.058 0.000 0.839 111 D CB -0.386 40.253 40.800 -0.269 0.000 0.948 111 D HN 0.434 nan 8.370 nan 0.000 0.460 112 A N 0.610 123.536 122.820 0.177 0.000 1.855 112 A HA -0.177 4.146 4.320 0.005 0.000 0.215 112 A C 2.324 179.985 177.584 0.128 0.000 1.191 112 A CA 2.188 54.379 52.037 0.257 0.000 0.613 112 A CB -0.891 18.288 19.000 0.299 0.000 0.829 112 A HN 0.247 nan 8.150 nan 0.000 0.442 113 S N -0.860 114.731 115.700 -0.181 0.000 2.372 113 S HA -0.342 4.131 4.470 0.005 0.000 0.227 113 S C 2.048 176.586 174.600 -0.103 0.000 1.044 113 S CA 2.281 60.216 58.200 -0.440 0.000 1.050 113 S CB -0.636 62.018 63.200 -0.910 0.000 0.901 113 S HN 0.787 nan 8.310 nan 0.000 0.447 114 H N -0.044 118.945 119.070 -0.136 0.000 2.321 114 H HA -0.042 4.517 4.556 0.004 0.000 0.300 114 H C 2.603 177.934 175.328 0.003 0.000 1.087 114 H CA 1.965 57.973 56.048 -0.066 0.000 1.319 114 H CB -1.073 28.644 29.762 -0.074 0.000 1.379 114 H HN 0.528 nan 8.280 nan 0.000 0.501 115 C N -0.575 118.730 119.300 0.008 0.000 2.425 115 C HA -0.056 4.407 4.460 0.005 0.000 0.277 115 C C 2.754 177.715 174.990 -0.049 0.000 1.280 115 C CA 0.973 59.986 59.018 -0.009 0.000 1.744 115 C CB -1.398 26.453 27.740 0.185 0.000 1.989 115 C HN 0.685 nan 8.230 nan 0.000 0.491 116 I N 0.761 121.338 120.570 0.011 0.000 2.406 116 I HA -0.120 4.053 4.170 0.005 0.000 0.249 116 I C 2.566 178.686 176.117 0.005 0.000 1.122 116 I CA 1.587 62.906 61.300 0.031 0.000 1.431 116 I CB -0.702 37.375 38.000 0.127 0.000 1.087 116 I HN 0.490 nan 8.210 nan 0.000 0.424 117 Q N -0.141 119.650 119.800 -0.017 0.000 2.170 117 Q HA -0.255 4.087 4.340 0.005 0.000 0.203 117 Q C 2.018 177.983 176.000 -0.059 0.000 0.976 117 Q CA 1.582 57.372 55.803 -0.023 0.000 0.858 117 Q CB -0.082 28.636 28.738 -0.033 0.000 0.907 117 Q HN 0.583 nan 8.270 nan 0.000 0.433 118 Q N 0.111 119.829 119.800 -0.137 0.000 2.046 118 Q HA -0.119 4.224 4.340 0.005 0.000 0.200 118 Q C 2.247 178.217 176.000 -0.050 0.000 0.975 118 Q CA 1.527 57.263 55.803 -0.112 0.000 0.836 118 Q CB -0.069 28.556 28.738 -0.189 0.000 0.896 118 Q HN 0.514 nan 8.270 nan 0.000 0.428 119 I N 0.824 121.358 120.570 -0.059 0.000 2.226 119 I HA -0.299 3.874 4.170 0.005 0.000 0.245 119 I C 2.346 178.434 176.117 -0.049 0.000 1.100 119 I CA 1.014 62.279 61.300 -0.058 0.000 1.374 119 I CB -0.420 37.539 38.000 -0.069 0.000 1.057 119 I HN 0.158 nan 8.210 nan 0.000 0.413 120 L N 0.530 121.739 121.223 -0.024 0.000 1.989 120 L HA -0.259 4.084 4.340 0.005 0.000 0.211 120 L C 2.623 179.484 176.870 -0.014 0.000 1.071 120 L CA 1.702 56.539 54.840 -0.005 0.000 0.749 120 L CB -0.582 41.495 42.059 0.030 0.000 0.890 120 L HN 0.241 nan 8.230 nan 0.000 0.431 121 E N -0.385 119.815 120.200 -0.001 0.000 2.130 121 E HA -0.254 4.099 4.350 0.005 0.000 0.196 121 E C 2.281 178.813 176.600 -0.113 0.000 0.998 121 E CA 1.734 58.134 56.400 0.000 0.000 0.806 121 E CB -0.021 29.724 29.700 0.076 0.000 0.738 121 E HN 0.523 nan 8.360 nan 0.000 0.459 122 S N 0.308 115.945 115.700 -0.106 0.000 2.345 122 S HA -0.148 4.325 4.470 0.005 0.000 0.220 122 S C 1.998 176.520 174.600 -0.130 0.000 1.031 122 S CA 0.768 58.866 58.200 -0.171 0.000 0.996 122 S CB -0.272 62.904 63.200 -0.040 0.000 0.882 122 S HN 0.099 nan 8.310 nan 0.000 0.445 123 I N 3.404 123.888 120.570 -0.144 0.000 2.091 123 I HA -0.177 3.996 4.170 0.005 0.000 0.239 123 I C 3.159 179.066 176.117 -0.350 0.000 1.061 123 I CA 1.311 62.440 61.300 -0.284 0.000 1.317 123 I CB -2.074 35.793 38.000 -0.221 0.000 1.031 123 I HN 0.464 nan 8.210 nan 0.000 0.401 124 A N 0.101 122.839 122.820 -0.136 0.000 1.881 124 A HA -0.352 3.970 4.320 0.005 0.000 0.219 124 A C 2.417 179.988 177.584 -0.021 0.000 1.215 124 A CA 2.449 54.472 52.037 -0.023 0.000 0.648 124 A CB -1.567 17.450 19.000 0.028 0.000 0.832 124 A HN 0.532 nan 8.150 nan 0.000 0.455 125 Y N 0.040 120.228 120.300 -0.186 0.000 2.114 125 Y HA -0.329 4.223 4.550 0.004 0.000 0.282 125 Y C 2.718 178.553 175.900 -0.108 0.000 1.165 125 Y CA 1.653 59.647 58.100 -0.176 0.000 1.148 125 Y CB -0.910 37.314 38.460 -0.394 0.000 0.972 125 Y HN 0.412 nan 8.280 nan 0.000 0.504 126 C N 0.109 119.374 119.300 -0.057 0.000 2.398 126 C HA -0.260 4.202 4.460 0.005 0.000 0.276 126 C C 2.640 177.590 174.990 -0.066 0.000 1.222 126 C CA 1.615 60.587 59.018 -0.077 0.000 1.746 126 C CB -1.420 26.293 27.740 -0.045 0.000 2.039 126 C HN 0.662 nan 8.230 nan 0.000 0.470 127 H N 0.823 119.873 119.070 -0.032 0.000 2.333 127 H HA -0.054 4.504 4.556 0.004 0.000 0.302 127 H C 2.507 177.795 175.328 -0.066 0.000 1.075 127 H CA 1.901 57.930 56.048 -0.031 0.000 1.348 127 H CB -1.060 28.702 29.762 -0.000 0.000 1.393 127 H HN 0.595 nan 8.280 nan 0.000 0.509 128 S N 0.247 115.967 115.700 0.034 0.000 2.584 128 S HA -0.067 4.406 4.470 0.005 0.000 0.240 128 S C 1.078 175.605 174.600 -0.121 0.000 0.975 128 S CA 0.689 58.867 58.200 -0.036 0.000 0.949 128 S CB -0.254 62.921 63.200 -0.042 0.000 0.761 128 S HN 0.392 nan 8.310 nan 0.000 0.536 129 N N 0.173 118.779 118.700 -0.155 0.000 2.241 129 N HA 0.225 4.968 4.740 0.005 0.000 0.238 129 N C 0.770 176.230 175.510 -0.083 0.000 1.244 129 N CA 0.391 53.334 53.050 -0.180 0.000 0.880 129 N CB 1.071 39.344 38.487 -0.357 0.000 1.179 129 N HN 0.571 nan 8.380 nan 0.000 0.513 130 G N 1.338 110.123 108.800 -0.026 0.000 2.148 130 G HA2 -0.226 3.737 3.960 0.005 0.000 0.254 130 G HA3 -0.226 3.737 3.960 0.005 0.000 0.254 130 G C -0.034 174.877 174.900 0.018 0.000 0.981 130 G CA -0.037 45.062 45.100 -0.002 0.000 0.670 130 G HN 0.245 nan 8.290 nan 0.000 0.528 131 I N 0.698 121.298 120.570 0.051 0.000 2.377 131 I HA 0.506 4.678 4.170 0.005 0.000 0.293 131 I C 0.568 176.795 176.117 0.184 0.000 0.987 131 I CA -1.130 60.221 61.300 0.083 0.000 1.185 131 I CB 1.575 39.624 38.000 0.081 0.000 1.341 131 I HN -0.054 nan 8.210 nan 0.000 0.455 132 V N 5.987 125.979 119.914 0.130 0.000 2.459 132 V HA 0.229 4.352 4.120 0.005 0.000 0.295 132 V C 1.000 177.162 176.094 0.113 0.000 1.029 132 V CA -0.496 61.904 62.300 0.167 0.000 0.874 132 V CB 2.335 34.188 31.823 0.049 0.000 0.985 132 V HN 0.599 nan 8.190 nan 0.000 0.438 133 H N 6.952 126.047 119.070 0.042 0.000 2.329 133 H HA 0.064 4.622 4.556 0.004 0.000 0.306 133 H C 1.172 176.445 175.328 -0.091 0.000 1.062 133 H CA 1.778 57.791 56.048 -0.059 0.000 1.364 133 H CB 0.501 30.170 29.762 -0.154 0.000 1.409 133 H HN 0.716 nan 8.280 nan 0.000 0.519 134 R N -1.380 119.189 120.500 0.115 0.000 1.364 134 R HA -0.227 4.115 4.340 0.005 0.000 0.054 134 R C 0.851 177.177 176.300 0.043 0.000 0.950 134 R CA 1.498 57.597 56.100 -0.003 0.000 1.972 134 R CB -1.682 28.562 30.300 -0.094 0.000 0.282 134 R HN 0.271 nan 8.270 nan 0.000 0.723 135 N N 1.857 120.655 118.700 0.164 0.000 2.623 135 N HA 0.104 4.847 4.740 0.005 0.000 0.263 135 N C -0.965 174.517 175.510 -0.047 0.000 1.218 135 N CA -0.020 53.078 53.050 0.079 0.000 0.949 135 N CB 0.081 38.593 38.487 0.040 0.000 1.270 135 N HN 0.147 nan 8.380 nan 0.000 0.507 136 L N 1.865 122.976 121.223 -0.187 0.000 2.325 136 L HA 0.355 4.697 4.340 0.005 0.000 0.284 136 L C -0.171 176.409 176.870 -0.483 0.000 1.089 136 L CA 0.141 54.709 54.840 -0.452 0.000 0.836 136 L CB -0.301 41.534 42.059 -0.373 0.000 1.184 136 L HN 0.299 nan 8.230 nan 0.000 0.444 137 K N 3.719 123.791 120.400 -0.547 0.000 2.548 137 K HA 0.588 4.910 4.320 0.005 0.000 0.282 137 K C -2.782 173.581 176.600 -0.396 0.000 1.006 137 K CA -1.663 54.154 56.287 -0.782 0.000 0.892 137 K CB 0.833 32.751 32.500 -0.970 0.000 1.499 137 K HN 0.000 nan 8.250 nan 0.000 0.433 138 P HA -0.134 nan 4.420 nan 0.000 0.217 138 P C 0.093 177.403 177.300 0.017 0.000 1.150 138 P CA 1.352 64.427 63.100 -0.042 0.000 0.832 138 P CB 0.088 31.849 31.700 0.102 0.000 0.787 139 E N -1.219 118.989 120.200 0.013 0.000 2.515 139 E HA -0.069 4.284 4.350 0.005 0.000 0.201 139 E C 0.846 177.396 176.600 -0.084 0.000 1.071 139 E CA 0.502 56.879 56.400 -0.038 0.000 0.880 139 E CB -0.715 28.891 29.700 -0.157 0.000 0.828 139 E HN 0.211 nan 8.360 nan 0.000 0.540 140 N N -0.389 118.238 118.700 -0.121 0.000 2.170 140 N HA 0.163 4.906 4.740 0.005 0.000 0.222 140 N C -0.881 174.544 175.510 -0.142 0.000 1.218 140 N CA 0.013 52.977 53.050 -0.144 0.000 0.889 140 N CB 0.791 39.155 38.487 -0.205 0.000 1.083 140 N HN 0.083 nan 8.380 nan 0.000 0.520 141 L N 1.536 122.697 121.223 -0.104 0.000 2.287 141 L HA 0.509 4.851 4.340 0.005 0.000 0.287 141 L C -0.432 176.422 176.870 -0.026 0.000 1.022 141 L CA -0.550 54.244 54.840 -0.077 0.000 0.814 141 L CB 1.662 43.670 42.059 -0.085 0.000 1.217 141 L HN -0.228 nan 8.230 nan 0.000 0.420 142 L N 4.193 125.408 121.223 -0.013 0.000 2.331 142 L HA 0.572 4.915 4.340 0.005 0.000 0.275 142 L C -0.439 176.445 176.870 0.024 0.000 1.022 142 L CA -0.681 54.165 54.840 0.010 0.000 0.812 142 L CB 1.927 43.992 42.059 0.010 0.000 1.257 142 L HN 0.427 nan 8.230 nan 0.000 0.435 143 L N 1.163 122.406 121.223 0.034 0.000 2.322 143 L HA 0.473 4.815 4.340 0.005 0.000 0.279 143 L C 1.112 178.005 176.870 0.039 0.000 1.036 143 L CA -0.209 54.654 54.840 0.040 0.000 0.807 143 L CB 1.747 43.833 42.059 0.046 0.000 1.226 143 L HN 0.817 nan 8.230 nan 0.000 0.433 144 A N 1.883 124.727 122.820 0.040 0.000 1.858 144 A HA -0.037 4.285 4.320 0.005 0.000 0.216 144 A C 1.079 178.683 177.584 0.032 0.000 1.190 144 A CA 1.777 53.838 52.037 0.040 0.000 0.617 144 A CB -0.254 18.770 19.000 0.039 0.000 0.827 144 A HN 0.777 nan 8.150 nan 0.000 0.443 145 S N -2.881 112.834 115.700 0.025 0.000 2.776 145 S HA 0.567 5.040 4.470 0.005 0.000 0.292 145 S C -0.436 174.170 174.600 0.011 0.000 1.187 145 S CA -0.585 57.624 58.200 0.015 0.000 0.834 145 S CB 1.047 64.251 63.200 0.006 0.000 1.199 145 S HN 0.107 nan 8.310 nan 0.000 0.514 146 K N 0.878 121.278 120.400 0.000 0.000 2.596 146 K HA 0.509 4.832 4.320 0.005 0.000 0.211 146 K C 0.663 177.244 176.600 -0.031 0.000 1.046 146 K CA 0.077 56.357 56.287 -0.011 0.000 1.202 146 K CB -0.181 32.312 32.500 -0.012 0.000 0.925 146 K HN 0.670 nan 8.250 nan 0.000 0.486 147 A N 1.095 123.899 122.820 -0.026 0.000 2.455 147 A HA 0.023 4.346 4.320 0.005 0.000 0.244 147 A C 0.341 177.885 177.584 -0.066 0.000 1.099 147 A CA 0.119 52.131 52.037 -0.042 0.000 0.786 147 A CB 0.197 19.178 19.000 -0.031 0.000 1.051 147 A HN 0.156 nan 8.150 nan 0.000 0.508 148 K N -0.057 120.292 120.400 -0.086 0.000 2.758 148 K HA 0.441 4.764 4.320 0.005 0.000 0.250 148 K C 0.568 177.089 176.600 -0.132 0.000 1.268 148 K CA 0.784 56.998 56.287 -0.121 0.000 1.228 148 K CB -0.415 32.007 32.500 -0.130 0.000 1.715 148 K HN 1.050 nan 8.250 nan 0.000 0.334 149 G N -0.514 108.224 108.800 -0.102 0.000 4.226 149 G HA2 0.008 3.971 3.960 0.005 0.000 0.220 149 G HA3 0.008 3.971 3.960 0.005 0.000 0.220 149 G C 0.064 174.973 174.900 0.015 0.000 0.817 149 G CA -0.194 44.831 45.100 -0.124 0.000 0.879 149 G HN 0.533 nan 8.290 nan 0.000 0.669 150 A N 0.678 123.510 122.820 0.019 0.000 2.613 150 A HA 0.552 4.875 4.320 0.005 0.000 0.230 150 A C 1.189 178.831 177.584 0.097 0.000 1.051 150 A CA 1.133 53.197 52.037 0.045 0.000 0.754 150 A CB 0.059 19.075 19.000 0.026 0.000 0.979 150 A HN 1.941 nan 8.150 nan 0.000 0.510 151 A N 1.555 124.420 122.820 0.075 0.000 2.332 151 A HA 0.581 4.903 4.320 0.005 0.000 0.258 151 A C 0.002 177.612 177.584 0.044 0.000 1.087 151 A CA -0.333 51.744 52.037 0.067 0.000 0.802 151 A CB 0.114 19.140 19.000 0.045 0.000 1.042 151 A HN 0.761 nan 8.150 nan 0.000 0.489 152 V N 1.470 121.395 119.914 0.019 0.000 2.513 152 V HA 0.393 4.516 4.120 0.005 0.000 0.299 152 V C -0.499 175.606 176.094 0.017 0.000 1.035 152 V CA -0.790 61.517 62.300 0.013 0.000 0.889 152 V CB 1.841 33.657 31.823 -0.011 0.000 0.988 152 V HN 0.573 nan 8.190 nan 0.000 0.440 153 K N 5.249 125.662 120.400 0.021 0.000 2.316 153 K HA 0.546 4.869 4.320 0.005 0.000 0.251 153 K C -1.361 175.251 176.600 0.019 0.000 0.934 153 K CA -1.040 55.270 56.287 0.039 0.000 0.802 153 K CB 2.943 35.476 32.500 0.055 0.000 1.171 153 K HN 0.259 nan 8.250 nan 0.000 0.426 154 L N 1.636 122.888 121.223 0.049 0.000 2.307 154 L HA 0.599 4.942 4.340 0.005 0.000 0.282 154 L C -0.635 176.275 176.870 0.068 0.000 1.051 154 L CA 0.116 54.957 54.840 0.002 0.000 0.804 154 L CB 1.226 43.307 42.059 0.036 0.000 1.197 154 L HN 0.899 nan 8.230 nan 0.000 0.431 155 A N 3.026 125.805 122.820 -0.067 0.000 2.583 155 A HA 0.630 4.953 4.320 0.005 0.000 0.289 155 A C -0.835 176.666 177.584 -0.139 0.000 1.151 155 A CA -0.211 51.824 52.037 -0.004 0.000 0.695 155 A CB 0.876 19.866 19.000 -0.018 0.000 1.290 155 A HN 0.738 nan 8.150 nan 0.000 0.419 156 D N -1.423 118.950 120.400 -0.045 0.000 4.161 156 D HA -0.150 4.492 4.640 0.005 0.000 0.246 156 D C -0.779 175.360 176.300 -0.269 0.000 1.064 156 D CA 0.839 54.795 54.000 -0.074 0.000 1.187 156 D CB -1.487 39.268 40.800 -0.074 0.000 0.871 156 D HN 0.489 nan 8.370 nan 0.000 0.413 157 F N 0.962 120.815 119.950 -0.161 0.000 2.730 157 F HA 0.374 4.904 4.527 0.005 0.000 0.295 157 F C 2.242 177.913 175.800 -0.215 0.000 1.143 157 F CA -0.108 57.715 58.000 -0.296 0.000 1.367 157 F CB 0.558 39.441 39.000 -0.195 0.000 0.970 157 F HN 0.397 nan 8.300 nan 0.000 0.514 158 G N 0.632 109.403 108.800 -0.048 0.000 2.469 158 G HA2 -0.219 3.743 3.960 0.005 0.000 0.220 158 G HA3 -0.219 3.743 3.960 0.005 0.000 0.220 158 G C 1.438 176.299 174.900 -0.065 0.000 1.136 158 G CA 0.826 45.899 45.100 -0.045 0.000 0.759 158 G HN 0.423 nan 8.290 nan 0.000 0.562 159 L N 0.509 121.660 121.223 -0.120 0.000 2.640 159 L HA 0.385 4.728 4.340 0.005 0.000 0.230 159 L C 1.676 178.474 176.870 -0.120 0.000 1.123 159 L CA -0.354 54.421 54.840 -0.109 0.000 0.900 159 L CB -0.109 41.885 42.059 -0.109 0.000 1.146 159 L HN 0.215 nan 8.230 nan 0.000 0.484 160 A N 2.183 124.913 122.820 -0.150 0.000 2.555 160 A HA 0.337 4.660 4.320 0.005 0.000 0.233 160 A C 0.055 177.623 177.584 -0.026 0.000 1.060 160 A CA 0.339 52.330 52.037 -0.078 0.000 0.759 160 A CB -0.000 19.045 19.000 0.076 0.000 0.995 160 A HN 0.378 nan 8.150 nan 0.000 0.506 161 I N -1.176 119.385 120.570 -0.016 0.000 2.827 161 I HA 0.577 4.750 4.170 0.005 0.000 0.298 161 I C -0.578 175.526 176.117 -0.021 0.000 1.235 161 I CA -0.876 60.412 61.300 -0.020 0.000 1.021 161 I CB 2.341 40.320 38.000 -0.036 0.000 1.259 161 I HN 0.798 nan 8.210 nan 0.000 0.427 162 E N 6.602 126.793 120.200 -0.014 0.000 2.197 162 E HA 0.692 5.044 4.350 0.005 0.000 0.281 162 E C -0.978 175.612 176.600 -0.016 0.000 0.995 162 E CA -0.779 55.614 56.400 -0.012 0.000 0.808 162 E CB 2.618 32.314 29.700 -0.007 0.000 1.093 162 E HN 0.806 nan 8.360 nan 0.000 0.394 163 V N -0.011 119.889 119.914 -0.023 0.000 3.147 163 V HA 0.447 4.570 4.120 0.005 0.000 0.306 163 V C -1.222 174.875 176.094 0.005 0.000 1.209 163 V CA -1.417 60.873 62.300 -0.017 0.000 1.023 163 V CB 2.260 34.012 31.823 -0.119 0.000 1.059 163 V HN 0.492 nan 8.190 nan 0.000 0.435 164 N N 1.793 120.512 118.700 0.032 0.000 2.418 164 N HA 0.174 4.917 4.740 0.005 0.000 0.283 164 N C 0.180 175.705 175.510 0.024 0.000 1.267 164 N CA -0.253 52.812 53.050 0.026 0.000 0.975 164 N CB 0.074 38.581 38.487 0.033 0.000 1.167 164 N HN 0.753 nan 8.380 nan 0.000 0.581 165 D N -2.023 118.390 120.400 0.021 0.000 2.378 165 D HA -0.032 4.611 4.640 0.005 0.000 0.227 165 D C -0.537 175.783 176.300 0.033 0.000 1.012 165 D CA 0.145 54.156 54.000 0.019 0.000 0.905 165 D CB -0.600 40.209 40.800 0.015 0.000 0.895 165 D HN 0.315 nan 8.370 nan 0.000 0.532 166 S N 0.634 116.362 115.700 0.047 0.000 2.452 166 S HA 0.175 4.648 4.470 0.005 0.000 0.284 166 S C 0.098 174.753 174.600 0.092 0.000 1.171 166 S CA -0.824 57.409 58.200 0.054 0.000 1.064 166 S CB 1.366 64.591 63.200 0.042 0.000 0.967 166 S HN 0.115 nan 8.310 nan 0.000 0.484 167 E N 1.537 121.786 120.200 0.081 0.000 2.360 167 E HA 0.482 4.834 4.350 0.005 0.000 0.269 167 E C 0.161 176.788 176.600 0.045 0.000 1.022 167 E CA -0.211 56.253 56.400 0.107 0.000 0.887 167 E CB 0.849 30.600 29.700 0.086 0.000 0.990 167 E HN 0.692 nan 8.360 nan 0.000 0.426 168 A N 3.446 126.258 122.820 -0.014 0.000 2.566 168 A HA 0.417 4.740 4.320 0.005 0.000 0.291 168 A C -1.742 175.635 177.584 -0.344 0.000 1.278 168 A CA -0.772 51.104 52.037 -0.268 0.000 0.711 168 A CB 1.156 19.819 19.000 -0.562 0.000 1.332 168 A HN 0.771 nan 8.150 nan 0.000 0.478 169 W N 2.266 123.228 121.300 -0.564 0.000 2.227 169 W HA 0.413 5.076 4.660 0.005 0.000 0.308 169 W C -1.245 175.008 176.519 -0.443 0.000 0.882 169 W CA -0.265 56.789 57.345 -0.485 0.000 1.707 169 W CB 0.032 29.344 29.460 -0.247 0.000 1.782 169 W HN 0.796 nan 8.180 nan 0.000 0.385 170 H N 3.155 121.746 119.070 -0.797 0.000 3.319 170 H HA 0.337 4.895 4.556 0.005 0.000 0.213 170 H C 1.306 176.333 175.328 -0.503 0.000 1.782 170 H CA 1.078 56.844 56.048 -0.472 0.000 1.339 170 H CB -0.644 28.980 29.762 -0.231 0.000 1.651 170 H HN 0.535 nan 8.280 nan 0.000 0.622 171 G N 0.602 108.971 108.800 -0.719 0.000 2.796 171 G HA2 -0.243 3.720 3.960 0.005 0.000 0.226 171 G HA3 -0.243 3.720 3.960 0.005 0.000 0.226 171 G C -0.781 173.792 174.900 -0.546 0.000 1.381 171 G CA -0.340 44.492 45.100 -0.446 0.000 0.867 171 G HN 0.505 nan 8.290 nan 0.000 0.552 172 F N 0.896 120.711 119.950 -0.226 0.000 2.577 172 F HA 0.749 5.279 4.527 0.005 0.000 0.344 172 F C 0.098 175.898 175.800 -0.001 0.000 1.145 172 F CA 0.611 58.561 58.000 -0.083 0.000 0.996 172 F CB 0.961 40.088 39.000 0.211 0.000 1.248 172 F HN 1.583 nan 8.300 nan 0.000 0.447 173 A N 3.722 126.237 122.820 -0.509 0.000 2.610 173 A HA 0.954 5.277 4.320 0.005 0.000 0.291 173 A C -0.335 177.028 177.584 -0.368 0.000 1.086 173 A CA -0.308 51.488 52.037 -0.402 0.000 0.677 173 A CB 1.118 20.023 19.000 -0.158 0.000 1.278 173 A HN 1.994 nan 8.150 nan 0.000 0.414 174 G N -0.351 108.310 108.800 -0.232 0.000 2.353 174 G HA2 0.352 4.315 3.960 0.005 0.000 0.424 174 G HA3 0.352 4.315 3.960 0.005 0.000 0.424 174 G C -0.887 173.980 174.900 -0.055 0.000 1.320 174 G CA -0.426 44.594 45.100 -0.134 0.000 0.995 174 G HN 0.942 nan 8.290 nan 0.000 0.580 175 T N 2.853 117.435 114.554 0.047 0.000 2.771 175 T HA 0.449 4.802 4.350 0.005 0.000 0.291 175 T C -2.479 172.320 174.700 0.165 0.000 0.954 175 T CA -1.185 60.995 62.100 0.132 0.000 1.045 175 T CB 1.212 70.216 68.868 0.227 0.000 0.917 175 T HN -0.054 nan 8.240 nan 0.000 0.484 176 P HA 0.102 nan 4.420 nan 0.000 0.269 176 P C 0.623 177.903 177.300 -0.034 0.000 1.252 176 P CA 0.258 63.360 63.100 0.004 0.000 0.780 176 P CB 0.791 32.462 31.700 -0.048 0.000 0.829 177 G N 2.371 111.146 108.800 -0.041 0.000 3.006 177 G HA2 -0.229 3.734 3.960 0.005 0.000 0.195 177 G HA3 -0.229 3.734 3.960 0.005 0.000 0.195 177 G C 0.395 175.193 174.900 -0.169 0.000 1.034 177 G CA -0.327 44.695 45.100 -0.130 0.000 0.807 177 G HN 0.421 nan 8.290 nan 0.000 0.469 178 Y N 1.358 121.774 120.300 0.194 0.000 2.444 178 Y HA 0.576 5.129 4.550 0.005 0.000 0.249 178 Y C 1.614 177.708 175.900 0.323 0.000 1.134 178 Y CA -0.565 57.682 58.100 0.245 0.000 1.261 178 Y CB 0.320 38.859 38.460 0.131 0.000 1.143 178 Y HN 0.139 nan 8.280 nan 0.000 0.523 179 L N 1.495 122.905 121.223 0.312 0.000 2.506 179 L HA 0.014 4.357 4.340 0.005 0.000 0.281 179 L C 0.659 177.551 176.870 0.037 0.000 1.228 179 L CA -0.018 54.915 54.840 0.155 0.000 0.850 179 L CB 0.431 42.560 42.059 0.117 0.000 1.110 179 L HN 0.169 nan 8.230 nan 0.000 0.496 180 S N 2.013 117.592 115.700 -0.202 0.000 2.586 180 S HA 0.309 4.781 4.470 0.005 0.000 0.274 180 S C -1.961 172.326 174.600 -0.522 0.000 1.281 180 S CA -1.402 56.382 58.200 -0.695 0.000 1.035 180 S CB 1.372 64.307 63.200 -0.441 0.000 0.962 180 S HN 0.389 nan 8.310 nan 0.000 0.512 181 P HA -0.220 nan 4.420 nan 0.000 0.215 181 P C 1.735 178.938 177.300 -0.162 0.000 1.157 181 P CA 1.432 64.290 63.100 -0.402 0.000 0.874 181 P CB -0.067 31.347 31.700 -0.476 0.000 0.790 182 E N 0.304 120.425 120.200 -0.131 0.000 2.219 182 E HA -0.177 4.176 4.350 0.005 0.000 0.198 182 E C 1.754 178.503 176.600 0.250 0.000 0.998 182 E CA 1.398 57.835 56.400 0.062 0.000 0.818 182 E CB -1.090 28.675 29.700 0.108 0.000 0.741 182 E HN 0.303 nan 8.360 nan 0.000 0.477 183 V N 0.797 120.839 119.914 0.213 0.000 2.878 183 V HA -0.125 3.997 4.120 0.005 0.000 0.250 183 V C 2.406 178.808 176.094 0.514 0.000 1.075 183 V CA 0.622 63.190 62.300 0.448 0.000 1.096 183 V CB -0.036 31.850 31.823 0.105 0.000 0.724 183 V HN 0.016 nan 8.190 nan 0.000 0.467 184 L N 0.586 121.973 121.223 0.273 0.000 2.313 184 L HA -0.049 4.294 4.340 0.005 0.000 0.214 184 L C 1.524 178.439 176.870 0.074 0.000 1.119 184 L CA 0.988 55.950 54.840 0.204 0.000 0.809 184 L CB -0.359 41.778 42.059 0.130 0.000 0.933 184 L HN 0.198 nan 8.230 nan 0.000 0.449 185 K N 0.363 120.806 120.400 0.072 0.000 2.476 185 K HA 0.044 4.366 4.320 0.005 0.000 0.196 185 K C 0.080 176.646 176.600 -0.056 0.000 1.025 185 K CA -0.187 56.094 56.287 -0.010 0.000 1.138 185 K CB 0.263 32.756 32.500 -0.012 0.000 0.860 185 K HN 0.045 nan 8.250 nan 0.000 0.515 186 K N 0.710 121.100 120.400 -0.015 0.000 2.960 186 K HA -0.196 4.127 4.320 0.005 0.000 0.259 186 K C -0.518 175.877 176.600 -0.342 0.000 1.025 186 K CA 1.036 57.060 56.287 -0.439 0.000 0.756 186 K CB -1.982 30.091 32.500 -0.712 0.000 1.221 186 K HN 0.334 nan 8.250 nan 0.000 0.483 187 D N 0.809 121.258 120.400 0.083 0.000 2.384 187 D HA 0.249 4.891 4.640 0.005 0.000 0.244 187 D C -2.137 174.335 176.300 0.286 0.000 1.251 187 D CA -1.480 52.586 54.000 0.109 0.000 0.961 187 D CB 0.418 41.284 40.800 0.110 0.000 1.116 187 D HN -0.026 nan 8.370 nan 0.000 0.484 188 P HA 0.195 nan 4.420 nan 0.000 0.284 188 P C -0.982 176.417 177.300 0.165 0.000 1.253 188 P CA -0.154 63.019 63.100 0.122 0.000 0.800 188 P CB 0.325 32.054 31.700 0.049 0.000 0.961 189 Y N -0.369 120.065 120.300 0.223 0.000 2.634 189 Y HA 0.879 5.432 4.550 0.004 0.000 0.340 189 Y C -0.097 175.881 175.900 0.131 0.000 1.058 189 Y CA -1.299 56.887 58.100 0.144 0.000 1.081 189 Y CB 0.590 39.113 38.460 0.104 0.000 1.295 189 Y HN 0.385 nan 8.280 nan 0.000 0.487 190 S N -0.533 115.391 115.700 0.372 0.000 3.629 190 S HA 0.332 4.805 4.470 0.005 0.000 0.319 190 S C 0.674 175.302 174.600 0.047 0.000 1.149 190 S CA -0.382 57.920 58.200 0.171 0.000 1.099 190 S CB 0.631 63.879 63.200 0.080 0.000 1.433 190 S HN 0.717 nan 8.310 nan 0.000 0.736 191 K N 1.328 121.665 120.400 -0.106 0.000 2.077 191 K HA -0.109 4.214 4.320 0.005 0.000 0.213 191 K C -1.336 175.130 176.600 -0.223 0.000 1.051 191 K CA 2.366 58.440 56.287 -0.354 0.000 0.929 191 K CB -1.137 30.976 32.500 -0.646 0.000 0.715 191 K HN 0.352 nan 8.250 nan 0.000 0.451 192 P HA -0.142 nan 4.420 nan 0.000 0.229 192 P C 0.968 178.326 177.300 0.097 0.000 1.150 192 P CA 0.848 63.967 63.100 0.031 0.000 0.765 192 P CB -0.219 31.522 31.700 0.068 0.000 0.783 193 V N -2.583 117.353 119.914 0.036 0.000 2.568 193 V HA -0.239 3.884 4.120 0.005 0.000 0.253 193 V C 1.241 177.409 176.094 0.123 0.000 1.072 193 V CA 1.815 64.124 62.300 0.015 0.000 1.084 193 V CB -0.362 31.331 31.823 -0.215 0.000 0.676 193 V HN -0.098 nan 8.190 nan 0.000 0.469 194 D N 1.473 121.957 120.400 0.139 0.000 2.120 194 D HA -0.042 4.601 4.640 0.005 0.000 0.202 194 D C 2.350 178.755 176.300 0.176 0.000 0.972 194 D CA 1.012 55.113 54.000 0.169 0.000 0.837 194 D CB 0.013 40.972 40.800 0.266 0.000 0.989 194 D HN 0.294 nan 8.370 nan 0.000 0.469 195 I N 0.765 121.457 120.570 0.203 0.000 2.335 195 I HA -0.238 3.935 4.170 0.005 0.000 0.251 195 I C 2.318 178.539 176.117 0.173 0.000 1.129 195 I CA 0.725 62.125 61.300 0.166 0.000 1.402 195 I CB -1.201 36.896 38.000 0.161 0.000 1.069 195 I HN 0.296 nan 8.210 nan 0.000 0.424 196 W N 2.354 123.696 121.300 0.070 0.000 2.354 196 W HA -0.223 4.440 4.660 0.004 0.000 0.315 196 W C 2.592 179.170 176.519 0.098 0.000 1.206 196 W CA 2.241 59.640 57.345 0.089 0.000 1.290 196 W CB -0.218 29.300 29.460 0.096 0.000 1.152 196 W HN 0.173 nan 8.180 nan 0.000 0.489 197 A N 0.523 123.503 122.820 0.266 0.000 1.917 197 A HA -0.287 4.036 4.320 0.005 0.000 0.219 197 A C 2.158 179.761 177.584 0.031 0.000 1.182 197 A CA 2.208 54.348 52.037 0.171 0.000 0.633 197 A CB -1.546 17.515 19.000 0.101 0.000 0.819 197 A HN 0.403 nan 8.150 nan 0.000 0.448 198 C N -1.184 118.116 119.300 -0.000 0.000 2.388 198 C HA -0.077 4.386 4.460 0.005 0.000 0.277 198 C C 3.059 178.008 174.990 -0.068 0.000 1.210 198 C CA 0.909 59.910 59.018 -0.029 0.000 1.743 198 C CB -1.744 25.992 27.740 -0.005 0.000 2.047 198 C HN 0.726 nan 8.230 nan 0.000 0.458 199 G N 0.334 109.047 108.800 -0.145 0.000 2.503 199 G HA2 -0.239 3.724 3.960 0.005 0.000 0.221 199 G HA3 -0.239 3.724 3.960 0.005 0.000 0.221 199 G C 1.307 176.052 174.900 -0.259 0.000 1.131 199 G CA 1.336 46.289 45.100 -0.246 0.000 0.756 199 G HN 0.631 nan 8.290 nan 0.000 0.572 200 V N 0.373 120.129 119.914 -0.264 0.000 2.261 200 V HA -0.210 3.913 4.120 0.005 0.000 0.246 200 V C 2.640 178.754 176.094 0.033 0.000 1.047 200 V CA 1.211 63.411 62.300 -0.167 0.000 1.015 200 V CB -0.169 31.676 31.823 0.036 0.000 0.642 200 V HN 0.184 nan 8.190 nan 0.000 0.446 201 I N 0.172 120.780 120.570 0.064 0.000 2.090 201 I HA -0.285 3.888 4.170 0.005 0.000 0.236 201 I C 2.438 178.553 176.117 -0.003 0.000 1.064 201 I CA 1.250 62.577 61.300 0.044 0.000 1.324 201 I CB -0.372 37.618 38.000 -0.017 0.000 1.044 201 I HN 0.212 nan 8.210 nan 0.000 0.399 202 L N 0.223 121.442 121.223 -0.007 0.000 2.137 202 L HA -0.301 4.042 4.340 0.005 0.000 0.213 202 L C 2.395 179.276 176.870 0.018 0.000 1.085 202 L CA 1.930 56.774 54.840 0.007 0.000 0.760 202 L CB -0.961 41.109 42.059 0.018 0.000 0.893 202 L HN 0.287 nan 8.230 nan 0.000 0.434 203 Y N -0.431 119.817 120.300 -0.086 0.000 2.163 203 Y HA -0.193 4.359 4.550 0.004 0.000 0.288 203 Y C 2.290 178.175 175.900 -0.026 0.000 1.136 203 Y CA 2.047 60.137 58.100 -0.017 0.000 1.147 203 Y CB -0.126 38.242 38.460 -0.152 0.000 0.987 203 Y HN 0.215 nan 8.280 nan 0.000 0.509 204 I N -0.038 120.531 120.570 -0.002 0.000 2.127 204 I HA -0.372 3.800 4.170 0.005 0.000 0.241 204 I C 2.338 178.298 176.117 -0.262 0.000 1.075 204 I CA 1.482 62.703 61.300 -0.130 0.000 1.334 204 I CB -0.628 37.349 38.000 -0.039 0.000 1.040 204 I HN 0.253 nan 8.210 nan 0.000 0.405 205 L N 0.180 121.259 121.223 -0.240 0.000 2.034 205 L HA -0.300 4.042 4.340 0.005 0.000 0.217 205 L C 2.538 179.290 176.870 -0.197 0.000 1.077 205 L CA 1.687 56.342 54.840 -0.308 0.000 0.769 205 L CB -0.824 41.080 42.059 -0.258 0.000 0.890 205 L HN 0.324 nan 8.230 nan 0.000 0.435 206 L N -0.748 120.320 121.223 -0.259 0.000 2.201 206 L HA -0.138 4.204 4.340 0.005 0.000 0.212 206 L C 1.854 178.343 176.870 -0.635 0.000 1.105 206 L CA 1.010 55.630 54.840 -0.367 0.000 0.775 206 L CB -0.079 41.665 42.059 -0.526 0.000 0.913 206 L HN 0.428 nan 8.230 nan 0.000 0.440 207 V N -6.115 113.340 119.914 -0.764 0.000 3.426 207 V HA 0.445 4.568 4.120 0.005 0.000 0.279 207 V C 1.247 176.864 176.094 -0.796 0.000 1.544 207 V CA 0.416 62.094 62.300 -1.037 0.000 1.017 207 V CB 0.760 31.674 31.823 -1.515 0.000 0.821 207 V HN 0.095 nan 8.190 nan 0.000 0.432 208 G N 1.934 110.435 108.800 -0.498 0.000 2.179 208 G HA2 -0.321 3.642 3.960 0.005 0.000 0.260 208 G HA3 -0.321 3.642 3.960 0.005 0.000 0.260 208 G C 0.021 174.797 174.900 -0.206 0.000 0.977 208 G CA 0.837 45.771 45.100 -0.276 0.000 0.641 208 G HN 0.632 nan 8.290 nan 0.000 0.533 209 Y N -0.852 119.377 120.300 -0.118 0.000 2.587 209 Y HA 0.874 5.427 4.550 0.005 0.000 0.337 209 Y C -2.669 173.258 175.900 0.045 0.000 1.065 209 Y CA -4.042 54.016 58.100 -0.071 0.000 1.126 209 Y CB 0.338 38.762 38.460 -0.059 0.000 1.279 209 Y HN 0.040 nan 8.280 nan 0.000 0.489 210 P HA 0.311 nan 4.420 nan 0.000 0.276 210 P C -2.288 175.216 177.300 0.340 0.000 1.252 210 P CA -1.566 61.684 63.100 0.251 0.000 0.802 210 P CB 1.053 32.797 31.700 0.074 0.000 1.035 211 P HA 0.034 nan 4.420 nan 0.000 0.215 211 P C -0.304 176.765 177.300 -0.385 0.000 1.160 211 P CA 1.104 63.722 63.100 -0.803 0.000 0.869 211 P CB 0.080 30.710 31.700 -1.782 0.000 0.782 212 F N -1.204 118.748 119.950 0.002 0.000 2.427 212 F HA 0.523 5.053 4.527 0.004 0.000 0.346 212 F C -0.145 175.762 175.800 0.179 0.000 1.120 212 F CA -0.971 57.077 58.000 0.080 0.000 1.033 212 F CB 1.050 40.093 39.000 0.072 0.000 1.126 212 F HN -0.046 nan 8.300 nan 0.000 0.462 213 W N 4.521 125.897 121.300 0.127 0.000 3.953 213 W HA 0.408 5.070 4.660 0.004 0.000 0.286 213 W C -2.322 174.213 176.519 0.026 0.000 1.256 213 W CA -0.673 56.697 57.345 0.042 0.000 1.244 213 W CB 1.485 30.958 29.460 0.021 0.000 1.262 213 W HN 0.561 nan 8.180 nan 0.000 0.522 214 D N 2.262 122.121 120.400 -0.902 0.000 2.570 214 D HA 0.284 4.927 4.640 0.005 0.000 0.244 214 D C 0.885 176.405 176.300 -1.300 0.000 1.178 214 D CA -0.291 53.035 54.000 -1.123 0.000 0.881 214 D CB 1.923 42.450 40.800 -0.456 0.000 1.453 214 D HN 0.363 nan 8.370 nan 0.000 0.447 215 E N 0.161 119.785 120.200 -0.960 0.000 2.085 215 E HA -0.116 4.237 4.350 0.005 0.000 0.194 215 E C -0.054 176.376 176.600 -0.282 0.000 0.994 215 E CA 1.047 57.152 56.400 -0.491 0.000 0.801 215 E CB -0.062 29.496 29.700 -0.236 0.000 0.743 215 E HN 0.417 nan 8.360 nan 0.000 0.453 216 D N 0.257 120.516 120.400 -0.234 0.000 2.280 216 D HA 0.024 4.667 4.640 0.005 0.000 0.243 216 D C 0.877 177.118 176.300 -0.100 0.000 1.129 216 D CA -0.037 53.905 54.000 -0.097 0.000 0.848 216 D CB 1.295 42.075 40.800 -0.034 0.000 1.107 216 D HN -0.158 nan 8.370 nan 0.000 0.471 217 Q N 2.365 122.139 119.800 -0.044 0.000 2.133 217 Q HA -0.280 4.063 4.340 0.005 0.000 0.208 217 Q C 0.893 176.835 176.000 -0.097 0.000 0.991 217 Q CA 1.891 57.613 55.803 -0.134 0.000 0.867 217 Q CB 0.034 28.760 28.738 -0.019 0.000 0.911 217 Q HN 0.671 nan 8.270 nan 0.000 0.417 218 H N -0.889 118.266 119.070 0.142 0.000 2.363 218 H HA 0.057 4.616 4.556 0.005 0.000 0.301 218 H C 1.961 177.340 175.328 0.086 0.000 1.074 218 H CA 1.111 57.291 56.048 0.220 0.000 1.354 218 H CB 0.121 29.953 29.762 0.115 0.000 1.397 218 H HN 0.112 nan 8.280 nan 0.000 0.516 219 R N 0.329 120.893 120.500 0.107 0.000 2.154 219 R HA -0.156 4.187 4.340 0.005 0.000 0.248 219 R C 2.102 178.378 176.300 -0.041 0.000 1.155 219 R CA 1.013 57.117 56.100 0.007 0.000 0.979 219 R CB -0.802 29.464 30.300 -0.056 0.000 0.869 219 R HN 0.293 nan 8.270 nan 0.000 0.452 220 L N -0.195 120.960 121.223 -0.113 0.000 1.982 220 L HA -0.121 4.222 4.340 0.005 0.000 0.206 220 L C 1.986 178.776 176.870 -0.134 0.000 1.078 220 L CA 1.607 56.333 54.840 -0.191 0.000 0.749 220 L CB -1.093 40.746 42.059 -0.366 0.000 0.894 220 L HN 0.003 nan 8.230 nan 0.000 0.436 221 Y N 0.436 120.693 120.300 -0.071 0.000 2.173 221 Y HA -0.335 4.217 4.550 0.004 0.000 0.282 221 Y C 2.562 178.411 175.900 -0.085 0.000 1.192 221 Y CA 1.720 59.779 58.100 -0.068 0.000 1.176 221 Y CB -1.485 36.938 38.460 -0.060 0.000 0.969 221 Y HN 0.393 nan 8.280 nan 0.000 0.519 222 A N -0.110 122.769 122.820 0.098 0.000 1.851 222 A HA -0.339 3.984 4.320 0.005 0.000 0.216 222 A C 2.250 179.804 177.584 -0.050 0.000 1.195 222 A CA 2.092 54.143 52.037 0.022 0.000 0.622 222 A CB -1.035 17.980 19.000 0.026 0.000 0.831 222 A HN 0.551 nan 8.150 nan 0.000 0.444 223 Q N -0.523 119.236 119.800 -0.069 0.000 2.096 223 Q HA -0.183 4.160 4.340 0.005 0.000 0.204 223 Q C 2.046 177.865 176.000 -0.301 0.000 0.982 223 Q CA 1.795 57.532 55.803 -0.111 0.000 0.850 223 Q CB -0.260 28.457 28.738 -0.036 0.000 0.901 223 Q HN 0.749 nan 8.270 nan 0.000 0.422 224 I N 0.426 120.767 120.570 -0.382 0.000 2.090 224 I HA -0.317 3.856 4.170 0.005 0.000 0.236 224 I C 2.464 178.352 176.117 -0.382 0.000 1.064 224 I CA 1.378 62.301 61.300 -0.628 0.000 1.324 224 I CB -0.336 37.479 38.000 -0.309 0.000 1.044 224 I HN 0.171 nan 8.210 nan 0.000 0.399 225 K N 0.665 120.941 120.400 -0.207 0.000 2.127 225 K HA -0.234 4.089 4.320 0.005 0.000 0.208 225 K C 2.092 178.609 176.600 -0.137 0.000 1.047 225 K CA 1.704 57.899 56.287 -0.153 0.000 0.927 225 K CB -0.248 32.206 32.500 -0.076 0.000 0.716 225 K HN 0.383 nan 8.250 nan 0.000 0.450 226 A N 0.043 122.784 122.820 -0.131 0.000 2.014 226 A HA 0.040 4.363 4.320 0.005 0.000 0.218 226 A C 1.443 178.973 177.584 -0.090 0.000 1.163 226 A CA 1.334 53.312 52.037 -0.098 0.000 0.652 226 A CB -0.365 18.584 19.000 -0.085 0.000 0.808 226 A HN 0.460 nan 8.150 nan 0.000 0.449 227 G N -2.074 106.661 108.800 -0.109 0.000 2.171 227 G HA2 0.131 4.094 3.960 0.005 0.000 0.238 227 G HA3 0.131 4.094 3.960 0.005 0.000 0.238 227 G C 0.242 175.118 174.900 -0.039 0.000 1.039 227 G CA 0.232 45.339 45.100 0.012 0.000 0.759 227 G HN 1.582 nan 8.290 nan 0.000 0.501 228 A N 0.446 123.236 122.820 -0.050 0.000 2.798 228 A HA 0.730 5.053 4.320 0.005 0.000 0.316 228 A C -0.046 177.673 177.584 0.226 0.000 1.506 228 A CA 0.156 52.190 52.037 -0.006 0.000 1.162 228 A CB -0.390 18.600 19.000 -0.016 0.000 1.138 228 A HN 1.755 nan 8.150 nan 0.000 0.532 229 Y N 0.144 120.517 120.300 0.121 0.000 2.588 229 Y HA 0.811 5.364 4.550 0.005 0.000 0.343 229 Y C -0.787 174.967 175.900 -0.243 0.000 1.065 229 Y CA -1.351 56.726 58.100 -0.037 0.000 1.038 229 Y CB 1.594 39.932 38.460 -0.204 0.000 1.297 229 Y HN 0.460 nan 8.280 nan 0.000 0.467 230 D N -0.230 120.163 120.400 -0.012 0.000 2.664 230 D HA 0.254 4.897 4.640 0.005 0.000 0.292 230 D C -1.830 174.368 176.300 -0.171 0.000 1.214 230 D CA -0.898 52.967 54.000 -0.224 0.000 0.932 230 D CB 1.224 41.947 40.800 -0.130 0.000 1.420 230 D HN 0.800 nan 8.370 nan 0.000 0.471 231 Y N -0.466 119.712 120.300 -0.204 0.000 2.915 231 Y HA 0.360 4.912 4.550 0.005 0.000 0.350 231 Y C -2.118 173.763 175.900 -0.032 0.000 1.061 231 Y CA -2.112 55.685 58.100 -0.504 0.000 1.179 231 Y CB 1.363 39.531 38.460 -0.487 0.000 1.180 231 Y HN -0.080 nan 8.280 nan 0.000 0.605 232 P HA 0.022 nan 4.420 nan 0.000 0.268 232 P C -0.202 177.311 177.300 0.355 0.000 1.204 232 P CA 0.377 63.653 63.100 0.293 0.000 0.768 232 P CB 0.960 32.814 31.700 0.257 0.000 0.842 233 S N 4.223 120.052 115.700 0.215 0.000 2.601 233 S HA 0.285 4.758 4.470 0.005 0.000 0.271 233 S C -1.438 173.235 174.600 0.122 0.000 1.305 233 S CA -0.686 57.614 58.200 0.166 0.000 1.022 233 S CB 0.288 63.556 63.200 0.115 0.000 0.940 233 S HN 0.429 nan 8.310 nan 0.000 0.525 234 P HA 0.071 nan 4.420 nan 0.000 0.252 234 P C 1.280 178.597 177.300 0.029 0.000 1.218 234 P CA 0.030 63.165 63.100 0.058 0.000 0.807 234 P CB 0.128 31.842 31.700 0.023 0.000 1.072 235 E N 0.159 120.356 120.200 -0.006 0.000 2.068 235 E HA -0.241 4.112 4.350 0.005 0.000 0.207 235 E C 1.234 177.695 176.600 -0.233 0.000 1.032 235 E CA 1.550 57.836 56.400 -0.190 0.000 0.839 235 E CB -1.465 28.056 29.700 -0.298 0.000 0.758 235 E HN 0.343 nan 8.360 nan 0.000 0.457 236 W N 1.888 123.147 121.300 -0.067 0.000 2.800 236 W HA 0.011 4.673 4.660 0.004 0.000 0.249 236 W C 1.622 178.103 176.519 -0.064 0.000 1.294 236 W CA 0.579 57.863 57.345 -0.101 0.000 1.402 236 W CB 0.108 29.541 29.460 -0.046 0.000 1.126 236 W HN 0.047 nan 8.180 nan 0.000 0.652 237 D N -0.482 120.008 120.400 0.150 0.000 2.265 237 D HA -0.154 4.489 4.640 0.005 0.000 0.208 237 D C 1.462 177.794 176.300 0.054 0.000 0.977 237 D CA 1.530 55.591 54.000 0.101 0.000 0.871 237 D CB -0.510 40.333 40.800 0.070 0.000 0.925 237 D HN 0.440 nan 8.370 nan 0.000 0.485 238 T N -2.047 112.511 114.554 0.007 0.000 3.380 238 T HA 0.272 4.624 4.350 0.005 0.000 0.289 238 T C -0.122 174.559 174.700 -0.032 0.000 1.012 238 T CA -0.369 61.724 62.100 -0.011 0.000 0.944 238 T CB 0.639 69.490 68.868 -0.027 0.000 1.172 238 T HN -0.219 nan 8.240 nan 0.000 0.502 239 V N 3.976 123.873 119.914 -0.027 0.000 2.394 239 V HA 0.214 4.336 4.120 0.005 0.000 0.282 239 V C 0.308 176.415 176.094 0.022 0.000 1.031 239 V CA -1.036 61.244 62.300 -0.034 0.000 0.881 239 V CB 1.783 33.549 31.823 -0.095 0.000 0.982 239 V HN 0.351 nan 8.190 nan 0.000 0.451 240 T N 4.178 118.767 114.554 0.059 0.000 2.908 240 T HA 0.038 4.391 4.350 0.005 0.000 0.301 240 T C -1.884 172.813 174.700 -0.005 0.000 1.019 240 T CA -1.471 60.671 62.100 0.069 0.000 1.152 240 T CB 0.874 69.845 68.868 0.172 0.000 0.966 240 T HN 0.160 nan 8.240 nan 0.000 0.540 241 P HA -0.172 nan 4.420 nan 0.000 0.216 241 P C 0.929 178.192 177.300 -0.062 0.000 1.154 241 P CA 1.248 64.345 63.100 -0.005 0.000 0.865 241 P CB 0.148 31.866 31.700 0.030 0.000 0.789 242 E N -0.655 119.516 120.200 -0.048 0.000 2.219 242 E HA -0.186 4.167 4.350 0.005 0.000 0.198 242 E C 1.993 178.367 176.600 -0.377 0.000 0.998 242 E CA 1.656 58.005 56.400 -0.085 0.000 0.818 242 E CB -0.898 28.850 29.700 0.080 0.000 0.741 242 E HN 0.259 nan 8.360 nan 0.000 0.477 243 A N 0.575 123.026 122.820 -0.616 0.000 1.903 243 A HA -0.069 4.254 4.320 0.005 0.000 0.213 243 A C 1.826 179.068 177.584 -0.570 0.000 1.185 243 A CA 0.996 52.344 52.037 -1.147 0.000 0.628 243 A CB -0.074 18.287 19.000 -1.064 0.000 0.830 243 A HN 0.057 nan 8.150 nan 0.000 0.446 244 K N -0.127 120.093 120.400 -0.300 0.000 1.985 244 K HA -0.132 4.190 4.320 0.005 0.000 0.210 244 K C 2.385 178.958 176.600 -0.045 0.000 1.047 244 K CA 1.505 57.691 56.287 -0.170 0.000 0.932 244 K CB -0.372 32.057 32.500 -0.118 0.000 0.716 244 K HN 0.394 nan 8.250 nan 0.000 0.439 245 S N 1.227 116.901 115.700 -0.044 0.000 2.389 245 S HA -0.202 4.271 4.470 0.005 0.000 0.231 245 S C 1.939 176.518 174.600 -0.035 0.000 1.052 245 S CA 1.470 59.664 58.200 -0.009 0.000 1.053 245 S CB -0.261 62.932 63.200 -0.011 0.000 0.886 245 S HN 0.301 nan 8.310 nan 0.000 0.456 246 L N 0.964 122.113 121.223 -0.123 0.000 2.093 246 L HA 0.128 4.471 4.340 0.005 0.000 0.208 246 L C 2.043 178.864 176.870 -0.082 0.000 1.085 246 L CA 1.529 56.308 54.840 -0.102 0.000 0.755 246 L CB -0.385 41.571 42.059 -0.170 0.000 0.904 246 L HN 0.417 nan 8.230 nan 0.000 0.435 247 I N -0.498 120.008 120.570 -0.107 0.000 2.163 247 I HA -0.255 3.917 4.170 0.005 0.000 0.240 247 I C 2.000 178.090 176.117 -0.045 0.000 1.081 247 I CA 1.259 62.507 61.300 -0.088 0.000 1.353 247 I CB -0.683 37.284 38.000 -0.055 0.000 1.054 247 I HN 0.239 nan 8.210 nan 0.000 0.407 248 D N 0.838 121.275 120.400 0.062 0.000 2.191 248 D HA -0.217 4.425 4.640 0.005 0.000 0.195 248 D C 2.248 178.606 176.300 0.096 0.000 1.003 248 D CA 2.035 56.118 54.000 0.138 0.000 0.867 248 D CB -0.259 40.624 40.800 0.137 0.000 0.926 248 D HN 0.385 nan 8.370 nan 0.000 0.450 249 S N -1.100 114.633 115.700 0.054 0.000 2.528 249 S HA 0.044 4.516 4.470 0.005 0.000 0.219 249 S C 1.840 176.480 174.600 0.067 0.000 0.985 249 S CA 0.105 58.344 58.200 0.065 0.000 0.914 249 S CB 0.005 63.237 63.200 0.052 0.000 0.776 249 S HN 0.158 nan 8.310 nan 0.000 0.526 250 M N 0.482 120.091 119.600 0.016 0.000 2.466 250 M HA 0.333 4.816 4.480 0.005 0.000 0.265 250 M C 0.951 177.221 176.300 -0.050 0.000 1.122 250 M CA 0.762 56.060 55.300 -0.003 0.000 1.157 250 M CB -0.057 32.499 32.600 -0.073 0.000 1.352 250 M HN 0.251 nan 8.290 nan 0.000 0.464 251 L N 0.468 121.597 121.223 -0.157 0.000 2.737 251 L HA 0.209 4.552 4.340 0.005 0.000 0.236 251 L C 0.078 177.132 176.870 0.306 0.000 1.219 251 L CA 0.025 54.685 54.840 -0.301 0.000 1.021 251 L CB -0.756 41.068 42.059 -0.391 0.000 1.291 251 L HN 0.257 nan 8.230 nan 0.000 0.470 252 T N 0.635 115.379 114.554 0.316 0.000 2.817 252 T HA 0.046 4.398 4.350 0.005 0.000 0.295 252 T C 1.282 176.254 174.700 0.453 0.000 0.958 252 T CA -0.104 62.186 62.100 0.317 0.000 1.157 252 T CB 1.097 70.088 68.868 0.204 0.000 0.898 252 T HN 0.159 nan 8.240 nan 0.000 0.536 253 V N 4.373 124.493 119.914 0.344 0.000 2.548 253 V HA -0.126 3.997 4.120 0.005 0.000 0.249 253 V C 1.030 177.170 176.094 0.076 0.000 1.055 253 V CA 0.640 63.057 62.300 0.195 0.000 1.065 253 V CB -0.058 31.823 31.823 0.097 0.000 0.681 253 V HN 0.584 nan 8.190 nan 0.000 0.462 254 N N 1.792 120.546 118.700 0.091 0.000 2.402 254 N HA 0.049 4.792 4.740 0.005 0.000 0.259 254 N C -1.806 173.754 175.510 0.084 0.000 1.167 254 N CA -1.523 51.566 53.050 0.065 0.000 0.949 254 N CB 1.258 39.778 38.487 0.055 0.000 1.212 254 N HN -0.103 nan 8.380 nan 0.000 0.493 255 P HA -0.227 nan 4.420 nan 0.000 0.216 255 P C 1.059 178.406 177.300 0.079 0.000 1.157 255 P CA 1.440 64.592 63.100 0.086 0.000 0.880 255 P CB 0.274 32.021 31.700 0.077 0.000 0.791 256 K N -0.263 120.175 120.400 0.064 0.000 2.160 256 K HA -0.146 4.177 4.320 0.005 0.000 0.206 256 K C 1.408 178.042 176.600 0.058 0.000 1.047 256 K CA 1.338 57.658 56.287 0.054 0.000 0.930 256 K CB -0.267 32.259 32.500 0.044 0.000 0.720 256 K HN 0.314 nan 8.250 nan 0.000 0.450 257 K N 0.321 120.761 120.400 0.067 0.000 2.387 257 K HA 0.065 4.388 4.320 0.005 0.000 0.203 257 K C 0.449 177.101 176.600 0.086 0.000 1.030 257 K CA -0.208 56.120 56.287 0.068 0.000 1.099 257 K CB 0.933 33.469 32.500 0.061 0.000 0.863 257 K HN -0.001 nan 8.250 nan 0.000 0.529 258 R N 2.368 122.931 120.500 0.105 0.000 2.267 258 R HA 0.190 4.532 4.340 0.005 0.000 0.319 258 R C 0.029 176.393 176.300 0.107 0.000 1.067 258 R CA -0.241 55.937 56.100 0.131 0.000 0.936 258 R CB 0.335 30.746 30.300 0.186 0.000 1.006 258 R HN 0.100 nan 8.270 nan 0.000 0.452 259 I N 4.961 125.589 120.570 0.097 0.000 3.017 259 I HA -0.155 4.017 4.170 0.005 0.000 0.310 259 I C 0.648 176.819 176.117 0.089 0.000 1.220 259 I CA 1.073 62.423 61.300 0.084 0.000 1.450 259 I CB 0.618 38.663 38.000 0.076 0.000 1.317 259 I HN 0.831 nan 8.210 nan 0.000 0.570 260 T N 4.114 118.717 114.554 0.082 0.000 2.862 260 T HA 0.467 4.820 4.350 0.005 0.000 0.276 260 T C 0.891 175.654 174.700 0.106 0.000 0.974 260 T CA -0.503 61.652 62.100 0.090 0.000 0.966 260 T CB 1.270 70.183 68.868 0.075 0.000 1.072 260 T HN 0.573 nan 8.240 nan 0.000 0.538 261 A N 1.860 124.764 122.820 0.140 0.000 1.845 261 A HA -0.127 4.196 4.320 0.005 0.000 0.215 261 A C 1.785 179.425 177.584 0.094 0.000 1.195 261 A CA 1.536 53.648 52.037 0.125 0.000 0.616 261 A CB -1.023 18.068 19.000 0.151 0.000 0.832 261 A HN 0.898 nan 8.150 nan 0.000 0.443 262 D N -0.487 119.969 120.400 0.093 0.000 2.354 262 D HA -0.115 4.527 4.640 0.005 0.000 0.216 262 D C 2.011 178.354 176.300 0.071 0.000 0.970 262 D CA 1.108 55.155 54.000 0.077 0.000 0.905 262 D CB -0.177 40.666 40.800 0.072 0.000 0.903 262 D HN 0.684 nan 8.370 nan 0.000 0.508 263 Q N -0.354 119.490 119.800 0.074 0.000 2.226 263 Q HA 0.185 4.528 4.340 0.005 0.000 0.199 263 Q C 2.205 178.250 176.000 0.075 0.000 0.945 263 Q CA 0.669 56.513 55.803 0.069 0.000 0.861 263 Q CB 0.111 28.889 28.738 0.067 0.000 0.953 263 Q HN 0.172 nan 8.270 nan 0.000 0.490 264 A N 1.183 124.051 122.820 0.080 0.000 1.972 264 A HA -0.130 4.193 4.320 0.005 0.000 0.219 264 A C 1.953 179.594 177.584 0.095 0.000 1.169 264 A CA 1.006 53.096 52.037 0.087 0.000 0.635 264 A CB -0.610 18.441 19.000 0.086 0.000 0.810 264 A HN 0.285 nan 8.150 nan 0.000 0.446 265 L N -1.154 120.119 121.223 0.083 0.000 2.549 265 L HA -0.062 4.281 4.340 0.005 0.000 0.229 265 L C 1.544 178.460 176.870 0.077 0.000 1.158 265 L CA 0.891 55.778 54.840 0.078 0.000 0.842 265 L CB -0.162 41.938 42.059 0.068 0.000 0.952 265 L HN 0.326 nan 8.230 nan 0.000 0.452 266 K N -0.004 120.443 120.400 0.077 0.000 2.399 266 K HA 0.298 4.621 4.320 0.005 0.000 0.204 266 K C 0.161 176.810 176.600 0.080 0.000 1.023 266 K CA -0.135 56.195 56.287 0.071 0.000 1.127 266 K CB 0.784 33.321 32.500 0.062 0.000 0.856 266 K HN 0.247 nan 8.250 nan 0.000 0.514 267 V N 2.648 122.623 119.914 0.101 0.000 2.546 267 V HA 0.038 4.161 4.120 0.005 0.000 0.284 267 V C -1.704 174.473 176.094 0.139 0.000 1.050 267 V CA -2.065 60.308 62.300 0.122 0.000 0.981 267 V CB 1.220 33.132 31.823 0.149 0.000 0.990 267 V HN -0.226 nan 8.190 nan 0.000 0.474 268 P HA -0.261 nan 4.420 nan 0.000 0.216 268 P C 1.089 178.492 177.300 0.172 0.000 1.167 268 P CA 1.662 64.840 63.100 0.130 0.000 0.933 268 P CB -0.034 31.746 31.700 0.133 0.000 0.793 269 W N -0.613 120.705 121.300 0.029 0.000 2.662 269 W HA -0.078 4.585 4.660 0.004 0.000 0.249 269 W C 1.197 177.734 176.519 0.030 0.000 1.251 269 W CA 0.921 58.283 57.345 0.027 0.000 1.277 269 W CB -0.132 29.345 29.460 0.029 0.000 1.140 269 W HN -0.085 nan 8.180 nan 0.000 0.645 270 I N -2.339 118.330 120.570 0.165 0.000 4.433 270 I HA 0.005 4.178 4.170 0.005 0.000 0.322 270 I C 1.159 177.288 176.117 0.019 0.000 1.284 270 I CA 0.311 61.650 61.300 0.064 0.000 1.269 270 I CB -0.781 37.304 38.000 0.142 0.000 1.219 270 I HN -0.185 nan 8.210 nan 0.000 0.436 271 C N 2.369 121.696 119.300 0.045 0.000 2.454 271 C HA 0.220 4.683 4.460 0.005 0.000 0.321 271 C C 0.644 175.639 174.990 0.008 0.000 1.299 271 C CA 0.080 59.116 59.018 0.031 0.000 1.683 271 C CB -1.989 25.780 27.740 0.048 0.000 1.772 271 C HN 0.304 nan 8.230 nan 0.000 0.596 272 N N 1.380 120.065 118.700 -0.024 0.000 2.626 272 N HA 0.358 5.100 4.740 0.005 0.000 0.249 272 N C -0.020 175.450 175.510 -0.067 0.000 1.021 272 N CA 0.105 53.131 53.050 -0.040 0.000 0.886 272 N CB 0.607 39.071 38.487 -0.038 0.000 1.149 272 N HN 0.416 nan 8.380 nan 0.000 0.517 273 R N 0.947 121.420 120.500 -0.045 0.000 2.423 273 R HA 0.697 5.040 4.340 0.005 0.000 0.293 273 R C 0.668 176.944 176.300 -0.040 0.000 1.196 273 R CA 0.167 56.236 56.100 -0.052 0.000 1.262 273 R CB -1.348 28.926 30.300 -0.043 0.000 1.116 273 R HN 0.831 nan 8.270 nan 0.000 0.566 274 E N 0.000 120.175 120.200 -0.042 0.000 2.725 274 E HA 0.000 4.353 4.350 0.005 0.000 0.291 274 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 274 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440