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 2c8h_1_D DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSAF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGTA 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.505 175.510 -0.008 0.000 1.280 44 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 44 N CB 0.000 38.510 38.487 0.038 0.000 1.341 45 T N 2.217 116.679 114.554 -0.154 0.000 2.744 45 T HA 0.542 4.892 4.350 -0.001 0.000 0.291 45 T C -1.175 173.360 174.700 -0.276 0.000 0.957 45 T CA 0.316 62.349 62.100 -0.112 0.000 1.002 45 T CB -0.331 68.481 68.868 -0.094 0.000 0.919 45 T HN 0.471 nan 8.240 nan 0.000 0.468 46 Y N 2.362 122.629 120.300 -0.055 0.000 2.328 46 Y HA 0.348 4.897 4.550 -0.001 0.000 0.333 46 Y C 0.620 176.445 175.900 -0.124 0.000 0.958 46 Y CA -1.070 56.987 58.100 -0.072 0.000 1.167 46 Y CB 1.296 39.719 38.460 -0.061 0.000 1.151 46 Y HN 0.554 nan 8.280 nan 0.000 0.470 47 Q N 3.105 122.850 119.800 -0.091 0.000 2.300 47 Q HA 0.017 4.357 4.340 -0.001 0.000 0.280 47 Q C -0.627 175.199 176.000 -0.289 0.000 1.033 47 Q CA 0.229 55.868 55.803 -0.272 0.000 0.903 47 Q CB 0.582 29.030 28.738 -0.483 0.000 1.195 47 Q HN 0.705 nan 8.270 nan 0.000 0.386 48 E N 4.255 124.298 120.200 -0.262 0.000 2.155 48 E HA 0.240 4.590 4.350 -0.001 0.000 0.264 48 E C -1.336 175.154 176.600 -0.185 0.000 0.886 48 E CA -0.678 55.667 56.400 -0.092 0.000 0.752 48 E CB 0.631 30.363 29.700 0.052 0.000 1.133 48 E HN 0.522 nan 8.360 nan 0.000 0.414 49 F N 2.180 122.145 119.950 0.026 0.000 2.443 49 F HA 0.126 4.653 4.527 -0.000 0.000 0.353 49 F C 1.697 177.509 175.800 0.021 0.000 1.101 49 F CA 0.160 58.157 58.000 -0.005 0.000 1.226 49 F CB 1.481 40.463 39.000 -0.029 0.000 1.140 49 F HN 0.500 nan 8.300 nan 0.000 0.557 50 T N -1.909 112.742 114.554 0.161 0.000 3.040 50 T HA 0.138 4.487 4.350 -0.001 0.000 0.266 50 T C 0.166 174.907 174.700 0.068 0.000 1.005 50 T CA -0.375 61.773 62.100 0.080 0.000 0.906 50 T CB -0.166 68.723 68.868 0.036 0.000 1.082 50 T HN 0.545 nan 8.240 nan 0.000 0.531 51 N N 0.368 119.130 118.700 0.104 0.000 2.249 51 N HA 0.365 5.104 4.740 -0.001 0.000 0.296 51 N C 0.432 175.983 175.510 0.068 0.000 1.051 51 N CA -0.459 52.633 53.050 0.069 0.000 0.815 51 N CB 2.078 40.604 38.487 0.065 0.000 1.487 51 N HN -0.029 nan 8.380 nan 0.000 0.475 52 I N 1.803 122.394 120.570 0.035 0.000 2.163 52 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 52 I C 1.383 177.516 176.117 0.026 0.000 1.085 52 I CA 1.240 62.554 61.300 0.024 0.000 1.347 52 I CB -0.033 37.971 38.000 0.008 0.000 1.044 52 I HN 0.581 nan 8.210 nan 0.000 0.408 53 D N 0.198 120.615 120.400 0.029 0.000 2.178 53 D HA -0.152 4.488 4.640 -0.001 0.000 0.202 53 D C 2.195 178.517 176.300 0.037 0.000 0.974 53 D CA 1.010 55.027 54.000 0.028 0.000 0.841 53 D CB -0.202 40.613 40.800 0.025 0.000 0.953 53 D HN 0.493 nan 8.370 nan 0.000 0.478 54 Q N 0.104 119.942 119.800 0.064 0.000 2.311 54 Q HA 0.083 4.422 4.340 -0.001 0.000 0.203 54 Q C 2.052 178.093 176.000 0.069 0.000 0.954 54 Q CA 0.665 56.533 55.803 0.109 0.000 0.885 54 Q CB 0.178 29.015 28.738 0.165 0.000 0.963 54 Q HN 0.177 nan 8.270 nan 0.000 0.471 55 A N 1.649 124.442 122.820 -0.045 0.000 1.929 55 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 55 A C 1.963 179.414 177.584 -0.222 0.000 1.176 55 A CA 1.017 52.832 52.037 -0.371 0.000 0.628 55 A CB -0.124 18.735 19.000 -0.235 0.000 0.816 55 A HN 0.122 nan 8.150 nan 0.000 0.444 56 K N -0.189 120.173 120.400 -0.063 0.000 2.097 56 K HA -0.033 4.287 4.320 -0.001 0.000 0.205 56 K C 2.244 178.787 176.600 -0.095 0.000 1.050 56 K CA 1.007 57.283 56.287 -0.020 0.000 0.938 56 K CB -0.259 32.266 32.500 0.042 0.000 0.718 56 K HN 0.438 nan 8.250 nan 0.000 0.442 57 A N 0.498 123.292 122.820 -0.043 0.000 1.898 57 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 57 A C 1.902 179.457 177.584 -0.048 0.000 1.181 57 A CA 1.122 53.144 52.037 -0.025 0.000 0.620 57 A CB -0.784 18.238 19.000 0.035 0.000 0.819 57 A HN 0.586 nan 8.150 nan 0.000 0.442 58 W N 0.658 121.815 121.300 -0.238 0.000 2.381 58 W HA -0.011 4.648 4.660 -0.001 0.000 0.301 58 W C 2.209 178.490 176.519 -0.397 0.000 1.205 58 W CA 1.883 59.088 57.345 -0.235 0.000 1.285 58 W CB -0.404 28.920 29.460 -0.228 0.000 1.133 58 W HN 0.256 nan 8.180 nan 0.000 0.521 59 G N 0.403 108.877 108.800 -0.544 0.000 2.418 59 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 59 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 59 G C 1.420 175.753 174.900 -0.945 0.000 1.158 59 G CA 1.216 45.472 45.100 -1.406 0.000 0.771 59 G HN 0.228 nan 8.290 nan 0.000 0.545 60 N N 1.177 119.558 118.700 -0.531 0.000 2.244 60 N HA -0.044 4.695 4.740 -0.001 0.000 0.183 60 N C 2.431 177.816 175.510 -0.208 0.000 1.016 60 N CA 1.123 54.059 53.050 -0.191 0.000 0.866 60 N CB -0.340 38.093 38.487 -0.090 0.000 0.980 60 N HN 0.318 nan 8.380 nan 0.000 0.430 61 A N 0.980 123.616 122.820 -0.306 0.000 1.930 61 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 61 A C 2.104 179.449 177.584 -0.398 0.000 1.175 61 A CA 1.002 52.858 52.037 -0.301 0.000 0.627 61 A CB -0.161 18.666 19.000 -0.288 0.000 0.815 61 A HN 0.126 nan 8.150 nan 0.000 0.443 62 Q N -1.486 117.972 119.800 -0.570 0.000 2.083 62 Q HA -0.133 4.207 4.340 -0.001 0.000 0.198 62 Q C 1.896 177.385 176.000 -0.852 0.000 0.969 62 Q CA 1.634 57.085 55.803 -0.587 0.000 0.838 62 Q CB -0.826 27.550 28.738 -0.604 0.000 0.900 62 Q HN 0.833 nan 8.270 nan 0.000 0.436 63 Y N 1.941 121.695 120.300 -0.911 0.000 2.274 63 Y HA -0.150 4.399 4.550 -0.001 0.000 0.290 63 Y C 2.012 177.532 175.900 -0.632 0.000 1.145 63 Y CA 1.347 58.807 58.100 -1.066 0.000 1.203 63 Y CB 0.073 38.304 38.460 -0.381 0.000 0.984 63 Y HN -0.043 nan 8.280 nan 0.000 0.533 64 K N 0.394 120.532 120.400 -0.437 0.000 2.152 64 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 64 K C 1.490 177.887 176.600 -0.338 0.000 1.048 64 K CA 1.736 57.828 56.287 -0.325 0.000 0.933 64 K CB -0.077 32.311 32.500 -0.186 0.000 0.721 64 K HN 0.435 nan 8.250 nan 0.000 0.447 65 K N -0.849 119.339 120.400 -0.353 0.000 2.367 65 K HA 0.012 4.332 4.320 -0.001 0.000 0.194 65 K C 1.533 178.097 176.600 -0.059 0.000 1.027 65 K CA 0.033 56.212 56.287 -0.180 0.000 1.075 65 K CB 0.215 32.643 32.500 -0.121 0.000 0.845 65 K HN 0.032 nan 8.250 nan 0.000 0.529 66 Y N 1.166 121.315 120.300 -0.251 0.000 2.133 66 Y HA -0.031 4.518 4.550 -0.001 0.000 0.287 66 Y C 1.839 177.628 175.900 -0.185 0.000 1.134 66 Y CA 0.949 58.921 58.100 -0.214 0.000 1.133 66 Y CB -0.964 37.335 38.460 -0.268 0.000 0.987 66 Y HN 0.273 nan 8.280 nan 0.000 0.502 67 G N 0.733 109.495 108.800 -0.063 0.000 2.314 67 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.292 67 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.292 67 G C -0.105 174.771 174.900 -0.040 0.000 1.059 67 G CA 0.165 45.224 45.100 -0.068 0.000 0.982 67 G HN 0.263 nan 8.290 nan 0.000 0.505 68 L N 0.686 121.890 121.223 -0.033 0.000 2.461 68 L HA 0.407 4.747 4.340 -0.001 0.000 0.272 68 L C 1.582 178.447 176.870 -0.009 0.000 1.197 68 L CA 0.119 54.948 54.840 -0.018 0.000 0.836 68 L CB 0.726 42.790 42.059 0.009 0.000 1.105 68 L HN 0.549 nan 8.230 nan 0.000 0.477 69 S N 1.260 116.954 115.700 -0.009 0.000 2.624 69 S HA 0.123 4.593 4.470 -0.001 0.000 0.263 69 S C 0.859 175.464 174.600 0.009 0.000 1.287 69 S CA -0.591 57.608 58.200 -0.001 0.000 0.990 69 S CB 1.324 64.522 63.200 -0.003 0.000 0.950 69 S HN 0.711 nan 8.310 nan 0.000 0.561 70 K N 0.746 121.153 120.400 0.012 0.000 2.063 70 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 70 K C 2.144 178.753 176.600 0.016 0.000 1.048 70 K CA 1.755 58.052 56.287 0.017 0.000 0.928 70 K CB -0.651 31.858 32.500 0.015 0.000 0.713 70 K HN 0.605 nan 8.250 nan 0.000 0.442 71 S N 0.923 116.631 115.700 0.012 0.000 2.370 71 S HA -0.152 4.318 4.470 -0.001 0.000 0.226 71 S C 1.658 176.263 174.600 0.008 0.000 1.033 71 S CA 1.573 59.781 58.200 0.013 0.000 1.011 71 S CB -0.237 62.971 63.200 0.013 0.000 0.852 71 S HN 0.412 nan 8.310 nan 0.000 0.457 72 E N 0.847 121.046 120.200 -0.002 0.000 2.106 72 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 72 E C 2.102 178.690 176.600 -0.020 0.000 0.984 72 E CA 0.868 57.255 56.400 -0.022 0.000 0.806 72 E CB -0.034 29.642 29.700 -0.041 0.000 0.750 72 E HN 0.424 nan 8.360 nan 0.000 0.458 73 K N 0.830 121.233 120.400 0.006 0.000 2.057 73 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 73 K C 2.017 178.630 176.600 0.020 0.000 1.050 73 K CA 1.229 57.530 56.287 0.023 0.000 0.935 73 K CB 0.002 32.530 32.500 0.047 0.000 0.715 73 K HN 0.092 nan 8.250 nan 0.000 0.439 74 E N 0.471 120.685 120.200 0.023 0.000 2.153 74 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 74 E C 1.985 178.607 176.600 0.037 0.000 0.988 74 E CA 0.951 57.370 56.400 0.033 0.000 0.811 74 E CB -0.066 29.652 29.700 0.031 0.000 0.746 74 E HN 0.336 nan 8.360 nan 0.000 0.466 75 A N 0.954 123.788 122.820 0.023 0.000 1.930 75 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 75 A C 2.124 179.722 177.584 0.023 0.000 1.175 75 A CA 0.916 52.967 52.037 0.023 0.000 0.627 75 A CB -0.406 18.596 19.000 0.005 0.000 0.815 75 A HN 0.129 nan 8.150 nan 0.000 0.443 76 I N -0.684 119.883 120.570 -0.004 0.000 2.353 76 I HA -0.167 4.003 4.170 -0.001 0.000 0.248 76 I C 2.293 178.463 176.117 0.088 0.000 1.119 76 I CA 0.720 62.020 61.300 -0.000 0.000 1.417 76 I CB -0.212 37.753 38.000 -0.059 0.000 1.078 76 I HN 0.131 nan 8.210 nan 0.000 0.421 77 V N 0.193 120.155 119.914 0.079 0.000 2.332 77 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 77 V C 2.553 178.739 176.094 0.154 0.000 1.055 77 V CA 2.214 64.591 62.300 0.128 0.000 1.038 77 V CB -0.563 31.325 31.823 0.108 0.000 0.651 77 V HN 0.383 nan 8.190 nan 0.000 0.450 78 S N -1.332 114.433 115.700 0.110 0.000 2.370 78 S HA -0.255 4.214 4.470 -0.001 0.000 0.226 78 S C 1.838 176.483 174.600 0.075 0.000 1.033 78 S CA 2.030 60.278 58.200 0.079 0.000 1.011 78 S CB -0.487 62.753 63.200 0.066 0.000 0.852 78 S HN 0.709 nan 8.310 nan 0.000 0.457 79 Y N 2.773 123.068 120.300 -0.009 0.000 2.165 79 Y HA -0.238 4.311 4.550 -0.001 0.000 0.286 79 Y C 2.769 178.674 175.900 0.007 0.000 1.155 79 Y CA 1.992 60.079 58.100 -0.023 0.000 1.164 79 Y CB -0.907 37.497 38.460 -0.093 0.000 0.978 79 Y HN 0.412 nan 8.280 nan 0.000 0.513 80 T N -2.253 112.372 114.554 0.118 0.000 2.915 80 T HA -0.138 4.212 4.350 -0.001 0.000 0.269 80 T C 1.671 176.355 174.700 -0.027 0.000 1.071 80 T CA 1.544 63.688 62.100 0.073 0.000 1.132 80 T CB -0.269 68.719 68.868 0.199 0.000 0.878 80 T HN 0.347 nan 8.240 nan 0.000 0.479 81 K N 0.935 121.301 120.400 -0.058 0.000 2.186 81 K HA 0.168 4.487 4.320 -0.001 0.000 0.202 81 K C 0.910 177.404 176.600 -0.177 0.000 1.052 81 K CA 0.814 56.992 56.287 -0.181 0.000 0.965 81 K CB 0.349 32.733 32.500 -0.192 0.000 0.746 81 K HN 0.249 nan 8.250 nan 0.000 0.457 82 S N -0.010 115.583 115.700 -0.179 0.000 2.901 82 S HA 0.270 4.740 4.470 -0.001 0.000 0.248 82 S C 0.592 175.046 174.600 -0.244 0.000 1.021 82 S CA -0.306 57.794 58.200 -0.166 0.000 1.090 82 S CB 1.230 64.370 63.200 -0.100 0.000 1.039 82 S HN 0.262 nan 8.310 nan 0.000 0.514 83 A N 2.335 124.905 122.820 -0.417 0.000 1.877 83 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 83 A C 2.318 179.770 177.584 -0.220 0.000 1.186 83 A CA 2.104 53.752 52.037 -0.649 0.000 0.620 83 A CB -0.968 17.551 19.000 -0.802 0.000 0.822 83 A HN 0.694 nan 8.150 nan 0.000 0.443 84 S N -0.780 114.843 115.700 -0.128 0.000 2.419 84 S HA -0.169 4.301 4.470 -0.001 0.000 0.233 84 S C 1.835 176.425 174.600 -0.017 0.000 1.016 84 S CA 1.425 59.604 58.200 -0.034 0.000 0.974 84 S CB -0.295 62.890 63.200 -0.025 0.000 0.786 84 S HN 0.563 nan 8.310 nan 0.000 0.492 85 E N 1.250 121.422 120.200 -0.047 0.000 2.072 85 E HA 0.006 4.355 4.350 -0.001 0.000 0.190 85 E C 1.964 178.546 176.600 -0.030 0.000 0.982 85 E CA 1.064 57.438 56.400 -0.043 0.000 0.803 85 E CB -0.201 29.463 29.700 -0.061 0.000 0.755 85 E HN 0.685 nan 8.360 nan 0.000 0.453 86 I N 1.473 122.048 120.570 0.008 0.000 2.286 86 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 86 I C 2.014 178.231 176.117 0.166 0.000 1.104 86 I CA 0.681 62.032 61.300 0.086 0.000 1.397 86 I CB -0.230 37.895 38.000 0.208 0.000 1.072 86 I HN -0.008 nan 8.210 nan 0.000 0.417 87 N N 1.097 119.915 118.700 0.197 0.000 2.270 87 N HA -0.080 4.660 4.740 -0.001 0.000 0.181 87 N C 1.937 177.541 175.510 0.155 0.000 1.016 87 N CA 1.434 54.622 53.050 0.230 0.000 0.870 87 N CB -0.590 38.045 38.487 0.246 0.000 0.979 87 N HN 0.395 nan 8.380 nan 0.000 0.431 88 G N 1.459 110.315 108.800 0.093 0.000 2.422 88 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 88 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 88 G C 1.639 176.569 174.900 0.050 0.000 1.146 88 G CA 0.691 45.830 45.100 0.065 0.000 0.769 88 G HN 0.195 nan 8.290 nan 0.000 0.547 89 K N 0.341 120.745 120.400 0.005 0.000 2.167 89 K HA 0.201 4.521 4.320 -0.001 0.000 0.203 89 K C 2.390 179.112 176.600 0.202 0.000 1.052 89 K CA 0.284 56.544 56.287 -0.045 0.000 0.956 89 K CB -0.680 31.554 32.500 -0.442 0.000 0.735 89 K HN 0.343 nan 8.250 nan 0.000 0.451 90 L N 0.255 121.629 121.223 0.252 0.000 2.141 90 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 90 L C 2.401 179.359 176.870 0.146 0.000 1.094 90 L CA 1.121 56.137 54.840 0.294 0.000 0.763 90 L CB -0.181 42.038 42.059 0.266 0.000 0.908 90 L HN 0.117 nan 8.230 nan 0.000 0.437 91 R N -0.620 119.966 120.500 0.142 0.000 2.073 91 R HA -0.116 4.223 4.340 -0.001 0.000 0.229 91 R C 2.309 178.608 176.300 -0.002 0.000 1.120 91 R CA 1.067 57.233 56.100 0.111 0.000 0.967 91 R CB -0.184 30.207 30.300 0.152 0.000 0.862 91 R HN 0.398 nan 8.270 nan 0.000 0.436 92 Q N 0.044 119.864 119.800 0.032 0.000 2.167 92 Q HA -0.041 4.299 4.340 -0.001 0.000 0.202 92 Q C 1.002 176.991 176.000 -0.018 0.000 0.970 92 Q CA 0.973 56.785 55.803 0.016 0.000 0.855 92 Q CB 0.160 28.921 28.738 0.040 0.000 0.911 92 Q HN 0.374 nan 8.270 nan 0.000 0.438 93 N N 0.176 118.872 118.700 -0.006 0.000 2.230 93 N HA 0.039 4.778 4.740 -0.001 0.000 0.202 93 N C -0.692 174.691 175.510 -0.211 0.000 1.119 93 N CA 0.109 53.134 53.050 -0.041 0.000 0.851 93 N CB 0.700 39.239 38.487 0.087 0.000 0.990 93 N HN 0.088 nan 8.380 nan 0.000 0.497 94 K N 0.105 120.235 120.400 -0.451 0.000 3.077 94 K HA -0.216 4.104 4.320 -0.001 0.000 0.264 94 K C 0.793 177.008 176.600 -0.642 0.000 1.008 94 K CA 0.626 56.281 56.287 -1.054 0.000 0.740 94 K CB -1.924 30.194 32.500 -0.637 0.000 1.273 94 K HN 0.502 nan 8.250 nan 0.000 0.477 95 G N -1.315 107.308 108.800 -0.294 0.000 2.176 95 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.253 95 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.253 95 G C 0.192 175.016 174.900 -0.126 0.000 0.979 95 G CA 0.104 45.192 45.100 -0.019 0.000 0.641 95 G HN 0.262 nan 8.290 nan 0.000 0.530 96 V N 2.410 122.205 119.914 -0.199 0.000 2.432 96 V HA 0.446 4.566 4.120 -0.001 0.000 0.271 96 V C 1.599 177.388 176.094 -0.508 0.000 1.046 96 V CA 0.337 62.484 62.300 -0.254 0.000 0.945 96 V CB 1.129 32.840 31.823 -0.187 0.000 0.992 96 V HN 0.572 nan 8.190 nan 0.000 0.471 97 I N 0.905 121.128 120.570 -0.579 0.000 3.928 97 I HA 0.209 4.379 4.170 -0.001 0.000 0.335 97 I C 1.566 177.306 176.117 -0.629 0.000 1.325 97 I CA 0.166 60.828 61.300 -1.062 0.000 1.107 97 I CB -0.272 37.365 38.000 -0.605 0.000 1.014 97 I HN 0.547 nan 8.210 nan 0.000 0.400 98 N N 2.859 121.346 118.700 -0.356 0.000 2.036 98 N HA -0.152 4.588 4.740 -0.001 0.000 0.195 98 N C 1.687 177.146 175.510 -0.086 0.000 1.037 98 N CA 2.261 55.212 53.050 -0.166 0.000 0.855 98 N CB -0.148 38.271 38.487 -0.113 0.000 1.033 98 N HN 0.618 nan 8.380 nan 0.000 0.423 99 G N -0.356 108.408 108.800 -0.059 0.000 3.262 99 G HA2 0.097 4.057 3.960 -0.001 0.000 0.228 99 G HA3 0.097 4.057 3.960 -0.001 0.000 0.228 99 G C 0.072 175.131 174.900 0.266 0.000 1.197 99 G CA -0.359 44.789 45.100 0.080 0.000 0.819 99 G HN 0.024 nan 8.290 nan 0.000 0.531 100 F N 1.463 121.421 119.950 0.014 0.000 2.406 100 F HA 0.352 4.878 4.527 -0.000 0.000 0.327 100 F C -1.337 174.476 175.800 0.021 0.000 1.153 100 F CA -3.564 54.449 58.000 0.022 0.000 1.218 100 F CB 0.467 39.487 39.000 0.033 0.000 1.215 100 F HN -0.051 nan 8.300 nan 0.000 0.570 101 P HA 0.024 nan 4.420 nan 0.000 0.270 101 P C 0.577 177.947 177.300 0.117 0.000 1.223 101 P CA 0.071 63.237 63.100 0.110 0.000 0.785 101 P CB 0.433 32.167 31.700 0.057 0.000 0.923 102 S N 1.370 117.118 115.700 0.081 0.000 2.383 102 S HA -0.227 4.242 4.470 -0.001 0.000 0.229 102 S C 1.564 176.209 174.600 0.075 0.000 1.030 102 S CA 1.429 59.672 58.200 0.072 0.000 1.002 102 S CB -1.246 61.984 63.200 0.050 0.000 0.829 102 S HN 0.656 nan 8.310 nan 0.000 0.467 103 N N 1.926 120.666 118.700 0.065 0.000 2.166 103 N HA -0.109 4.631 4.740 -0.001 0.000 0.186 103 N C 1.811 177.370 175.510 0.082 0.000 1.019 103 N CA 1.343 54.429 53.050 0.061 0.000 0.856 103 N CB -0.661 37.851 38.487 0.043 0.000 0.993 103 N HN 0.454 nan 8.380 nan 0.000 0.426 104 L N 0.989 122.273 121.223 0.102 0.000 2.217 104 L HA 0.054 4.393 4.340 -0.001 0.000 0.211 104 L C 2.241 179.241 176.870 0.215 0.000 1.107 104 L CA 0.784 55.709 54.840 0.142 0.000 0.783 104 L CB -0.368 41.756 42.059 0.108 0.000 0.919 104 L HN 0.062 nan 8.230 nan 0.000 0.442 105 I N -0.168 120.521 120.570 0.197 0.000 2.142 105 I HA -0.311 3.858 4.170 -0.001 0.000 0.240 105 I C 2.445 178.636 176.117 0.124 0.000 1.078 105 I CA 1.443 62.839 61.300 0.161 0.000 1.343 105 I CB -1.251 36.812 38.000 0.105 0.000 1.046 105 I HN 0.368 nan 8.210 nan 0.000 0.405 106 K N 0.927 121.385 120.400 0.098 0.000 2.063 106 K HA -0.267 4.053 4.320 -0.001 0.000 0.208 106 K C 2.255 178.907 176.600 0.086 0.000 1.048 106 K CA 1.820 58.154 56.287 0.077 0.000 0.928 106 K CB -0.155 32.381 32.500 0.061 0.000 0.713 106 K HN 0.318 nan 8.250 nan 0.000 0.442 107 Q N 0.121 119.982 119.800 0.102 0.000 2.046 107 Q HA -0.134 4.206 4.340 -0.001 0.000 0.200 107 Q C 1.967 178.046 176.000 0.132 0.000 0.975 107 Q CA 1.700 57.564 55.803 0.102 0.000 0.836 107 Q CB 0.099 28.901 28.738 0.107 0.000 0.896 107 Q HN 0.236 nan 8.270 nan 0.000 0.428 108 V N 1.293 121.325 119.914 0.196 0.000 2.343 108 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 108 V C 1.953 178.177 176.094 0.218 0.000 1.051 108 V CA 2.187 64.651 62.300 0.274 0.000 1.036 108 V CB -0.508 31.500 31.823 0.309 0.000 0.654 108 V HN 0.411 nan 8.190 nan 0.000 0.451 109 E N -0.211 120.077 120.200 0.146 0.000 2.150 109 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 109 E C 2.205 178.861 176.600 0.093 0.000 0.985 109 E CA 0.994 57.459 56.400 0.108 0.000 0.814 109 E CB -0.127 29.617 29.700 0.074 0.000 0.752 109 E HN 0.507 nan 8.360 nan 0.000 0.466 110 L N 0.462 121.731 121.223 0.077 0.000 2.072 110 L HA -0.153 4.187 4.340 -0.001 0.000 0.205 110 L C 2.353 179.236 176.870 0.022 0.000 1.079 110 L CA 0.712 55.576 54.840 0.040 0.000 0.752 110 L CB -0.241 41.834 42.059 0.026 0.000 0.906 110 L HN 0.150 nan 8.230 nan 0.000 0.436 111 L N -0.450 120.793 121.223 0.034 0.000 2.012 111 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 111 L C 2.263 179.236 176.870 0.171 0.000 1.073 111 L CA 1.201 56.028 54.840 -0.022 0.000 0.748 111 L CB -0.686 41.287 42.059 -0.143 0.000 0.891 111 L HN 0.276 nan 8.230 nan 0.000 0.431 112 D N 0.029 120.607 120.400 0.297 0.000 2.123 112 D HA -0.223 4.416 4.640 -0.001 0.000 0.196 112 D C 2.113 178.559 176.300 0.244 0.000 0.992 112 D CA 1.269 55.475 54.000 0.342 0.000 0.833 112 D CB -0.112 40.818 40.800 0.216 0.000 0.954 112 D HN 0.220 nan 8.370 nan 0.000 0.455 113 K N 0.617 121.093 120.400 0.126 0.000 2.097 113 K HA -0.105 4.214 4.320 -0.001 0.000 0.205 113 K C 2.061 178.672 176.600 0.019 0.000 1.050 113 K CA 1.281 57.608 56.287 0.067 0.000 0.938 113 K CB 0.051 32.573 32.500 0.037 0.000 0.718 113 K HN 0.132 nan 8.250 nan 0.000 0.442 114 S N -0.206 115.462 115.700 -0.054 0.000 2.419 114 S HA -0.120 4.349 4.470 -0.001 0.000 0.233 114 S C 1.662 176.097 174.600 -0.277 0.000 1.016 114 S CA 0.702 58.783 58.200 -0.199 0.000 0.974 114 S CB -0.509 62.505 63.200 -0.310 0.000 0.786 114 S HN 0.255 nan 8.310 nan 0.000 0.492 115 F N 2.778 122.683 119.950 -0.075 0.000 2.502 115 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 115 F C 2.162 177.921 175.800 -0.068 0.000 1.111 115 F CA 0.303 58.255 58.000 -0.079 0.000 1.445 115 F CB -0.558 38.429 39.000 -0.022 0.000 1.081 115 F HN 0.213 nan 8.300 nan 0.000 0.558 116 N N 0.521 119.279 118.700 0.097 0.000 2.289 116 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 116 N C 1.414 176.926 175.510 0.004 0.000 1.016 116 N CA 1.077 54.157 53.050 0.050 0.000 0.872 116 N CB -0.220 38.289 38.487 0.036 0.000 0.973 116 N HN 0.374 nan 8.380 nan 0.000 0.433 117 K N -0.374 119.989 120.400 -0.062 0.000 2.352 117 K HA 0.250 4.570 4.320 -0.001 0.000 0.194 117 K C 0.314 176.801 176.600 -0.188 0.000 1.038 117 K CA 0.271 56.502 56.287 -0.093 0.000 1.023 117 K CB 0.489 32.922 32.500 -0.110 0.000 0.840 117 K HN 0.080 nan 8.250 nan 0.000 0.519 118 M N 2.068 121.498 119.600 -0.285 0.000 2.060 118 M HA 0.262 4.741 4.480 -0.001 0.000 0.342 118 M C -1.050 175.239 176.300 -0.018 0.000 1.031 118 M CA -0.087 54.949 55.300 -0.439 0.000 0.981 118 M CB 1.093 33.248 32.600 -0.742 0.000 1.376 118 M HN -0.174 nan 8.290 nan 0.000 0.397 119 K N 0.828 121.277 120.400 0.080 0.000 2.426 119 K HA 0.470 4.790 4.320 -0.001 0.000 0.251 119 K C -0.433 176.276 176.600 0.182 0.000 0.941 119 K CA -0.769 55.601 56.287 0.139 0.000 0.808 119 K CB 2.793 35.356 32.500 0.106 0.000 1.265 119 K HN 0.315 nan 8.250 nan 0.000 0.432 120 T N 2.235 116.920 114.554 0.219 0.000 2.884 120 T HA 0.184 4.534 4.350 -0.001 0.000 0.298 120 T C -1.640 173.198 174.700 0.230 0.000 0.998 120 T CA -1.744 60.532 62.100 0.293 0.000 1.124 120 T CB 0.592 69.686 68.868 0.376 0.000 0.931 120 T HN 0.331 nan 8.240 nan 0.000 0.531 121 P HA 0.125 nan 4.420 nan 0.000 0.249 121 P C -0.111 177.301 177.300 0.187 0.000 1.229 121 P CA 0.418 63.621 63.100 0.172 0.000 0.788 121 P CB 0.133 31.912 31.700 0.131 0.000 1.072 122 E N -1.499 118.848 120.200 0.244 0.000 2.437 122 E HA 0.313 4.662 4.350 -0.001 0.000 0.280 122 E C -1.081 175.592 176.600 0.121 0.000 1.044 122 E CA -1.072 55.420 56.400 0.153 0.000 0.826 122 E CB 0.075 29.871 29.700 0.160 0.000 1.358 122 E HN -0.334 nan 8.360 nan 0.000 0.459 123 N N 1.118 119.808 118.700 -0.017 0.000 2.447 123 N HA 0.241 4.980 4.740 -0.001 0.000 0.263 123 N C -0.360 175.177 175.510 0.044 0.000 1.226 123 N CA 0.396 53.391 53.050 -0.092 0.000 0.906 123 N CB 0.011 38.125 38.487 -0.622 0.000 1.060 123 N HN 0.494 nan 8.380 nan 0.000 0.468 124 I N -1.917 118.796 120.570 0.238 0.000 2.865 124 I HA 0.529 4.698 4.170 -0.001 0.000 0.302 124 I C -0.692 175.524 176.117 0.165 0.000 1.140 124 I CA -1.138 60.246 61.300 0.140 0.000 1.021 124 I CB 1.861 39.904 38.000 0.073 0.000 1.233 124 I HN -0.047 nan 8.210 nan 0.000 0.427 125 M N 4.884 124.504 119.600 0.032 0.000 2.209 125 M HA 0.588 5.067 4.480 -0.001 0.000 0.355 125 M C -0.681 175.517 176.300 -0.170 0.000 1.171 125 M CA -0.340 54.875 55.300 -0.142 0.000 1.069 125 M CB 1.188 33.649 32.600 -0.232 0.000 1.622 125 M HN 0.589 nan 8.290 nan 0.000 0.459 126 L N 2.357 123.432 121.223 -0.248 0.000 2.323 126 L HA 0.705 5.045 4.340 -0.001 0.000 0.265 126 L C -1.185 175.470 176.870 -0.359 0.000 1.012 126 L CA -0.674 54.101 54.840 -0.108 0.000 0.820 126 L CB 2.066 44.189 42.059 0.107 0.000 1.334 126 L HN 0.466 nan 8.230 nan 0.000 0.427 127 F N 0.044 120.097 119.950 0.173 0.000 2.563 127 F HA 0.664 5.190 4.527 -0.001 0.000 0.316 127 F C -0.016 175.721 175.800 -0.104 0.000 1.076 127 F CA -0.668 57.357 58.000 0.042 0.000 0.921 127 F CB 2.063 41.145 39.000 0.136 0.000 1.209 127 F HN 0.217 nan 8.300 nan 0.000 0.462 128 R N 0.181 120.527 120.500 -0.257 0.000 2.771 128 R HA 0.735 5.074 4.340 -0.001 0.000 0.274 128 R C -0.763 174.945 176.300 -0.987 0.000 0.987 128 R CA -1.125 54.512 56.100 -0.771 0.000 0.908 128 R CB 2.474 32.590 30.300 -0.307 0.000 1.213 128 R HN 0.896 nan 8.270 nan 0.000 0.468 129 G N 0.916 108.915 108.800 -1.334 0.000 2.448 129 G HA2 0.479 4.439 3.960 -0.001 0.000 0.324 129 G HA3 0.479 4.439 3.960 -0.001 0.000 0.324 129 G C -1.166 173.541 174.900 -0.322 0.000 1.203 129 G CA -0.234 44.544 45.100 -0.535 0.000 0.954 129 G HN 0.461 nan 8.290 nan 0.000 0.480 130 D N 0.220 120.476 120.400 -0.239 0.000 2.661 130 D HA 0.285 4.925 4.640 -0.001 0.000 0.228 130 D C -0.980 175.286 176.300 -0.056 0.000 1.183 130 D CA -0.403 53.490 54.000 -0.178 0.000 0.844 130 D CB 2.981 43.538 40.800 -0.404 0.000 1.555 130 D HN 0.224 nan 8.370 nan 0.000 0.453 131 D N 0.374 120.788 120.400 0.023 0.000 2.388 131 D HA 0.217 4.857 4.640 -0.001 0.000 0.254 131 D C -1.439 174.925 176.300 0.108 0.000 1.111 131 D CA -1.565 52.472 54.000 0.062 0.000 0.993 131 D CB 1.039 41.882 40.800 0.071 0.000 1.118 131 D HN -0.056 nan 8.370 nan 0.000 0.502 132 P HA -0.116 nan 4.420 nan 0.000 0.218 132 P C 0.869 178.287 177.300 0.196 0.000 1.148 132 P CA 1.438 64.629 63.100 0.153 0.000 0.822 132 P CB 0.143 31.937 31.700 0.156 0.000 0.784 133 A N -1.287 121.638 122.820 0.174 0.000 2.070 133 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 133 A C 2.134 179.824 177.584 0.177 0.000 1.159 133 A CA 1.197 53.337 52.037 0.172 0.000 0.656 133 A CB -1.870 17.210 19.000 0.133 0.000 0.800 133 A HN 0.202 nan 8.150 nan 0.000 0.453 134 Y N 0.627 120.964 120.300 0.061 0.000 2.193 134 Y HA -0.209 4.340 4.550 -0.000 0.000 0.285 134 Y C 1.657 177.568 175.900 0.018 0.000 1.166 134 Y CA 2.046 60.159 58.100 0.022 0.000 1.181 134 Y CB -0.241 38.196 38.460 -0.038 0.000 0.976 134 Y HN 0.253 nan 8.280 nan 0.000 0.520 135 L N -0.233 120.971 121.223 -0.031 0.000 2.492 135 L HA 0.249 4.589 4.340 -0.001 0.000 0.223 135 L C 0.995 178.081 176.870 0.359 0.000 1.132 135 L CA 0.435 55.259 54.840 -0.027 0.000 0.850 135 L CB -0.649 41.244 42.059 -0.277 0.000 0.966 135 L HN 0.435 nan 8.230 nan 0.000 0.454 136 G N -1.032 107.957 108.800 0.316 0.000 2.334 136 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.566 136 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.566 136 G C 0.410 175.457 174.900 0.245 0.000 1.413 136 G CA -0.186 45.094 45.100 0.300 0.000 0.993 136 G HN -0.006 nan 8.290 nan 0.000 0.642 137 T N -1.629 113.002 114.554 0.128 0.000 2.881 137 T HA -0.098 4.251 4.350 -0.001 0.000 0.270 137 T C 1.853 176.570 174.700 0.029 0.000 1.068 137 T CA 2.086 64.232 62.100 0.076 0.000 1.131 137 T CB -0.182 68.710 68.868 0.039 0.000 0.871 137 T HN 0.945 nan 8.240 nan 0.000 0.479 138 E N 0.537 120.707 120.200 -0.051 0.000 2.478 138 E HA -0.053 4.297 4.350 -0.001 0.000 0.198 138 E C 0.948 177.311 176.600 -0.396 0.000 1.046 138 E CA 0.575 56.828 56.400 -0.245 0.000 0.870 138 E CB -0.437 29.039 29.700 -0.373 0.000 0.818 138 E HN 0.624 nan 8.360 nan 0.000 0.527 139 F N 0.949 120.934 119.950 0.059 0.000 2.720 139 F HA 0.209 4.736 4.527 -0.001 0.000 0.301 139 F C 2.531 178.373 175.800 0.069 0.000 1.103 139 F CA -0.052 57.993 58.000 0.074 0.000 1.291 139 F CB 0.057 39.121 39.000 0.107 0.000 1.086 139 F HN -0.017 nan 8.300 nan 0.000 0.592 140 Q N 1.209 121.128 119.800 0.199 0.000 2.112 140 Q HA -0.241 4.099 4.340 -0.001 0.000 0.206 140 Q C 0.596 176.660 176.000 0.107 0.000 0.987 140 Q CA 2.366 58.254 55.803 0.143 0.000 0.858 140 Q CB -0.229 28.570 28.738 0.101 0.000 0.905 140 Q HN 0.460 nan 8.270 nan 0.000 0.420 141 N N -1.566 117.181 118.700 0.078 0.000 2.204 141 N HA 0.061 4.801 4.740 -0.001 0.000 0.219 141 N C 0.063 175.605 175.510 0.054 0.000 1.151 141 N CA 0.560 53.644 53.050 0.056 0.000 0.867 141 N CB 1.130 39.636 38.487 0.033 0.000 1.043 141 N HN 0.281 nan 8.380 nan 0.000 0.516 142 T N -2.928 111.674 114.554 0.080 0.000 2.958 142 T HA 0.128 4.478 4.350 -0.001 0.000 0.256 142 T C 1.364 176.151 174.700 0.146 0.000 0.983 142 T CA -0.221 61.927 62.100 0.081 0.000 0.924 142 T CB -0.011 68.872 68.868 0.025 0.000 1.136 142 T HN -0.034 nan 8.240 nan 0.000 0.506 143 L N 0.589 121.933 121.223 0.202 0.000 2.093 143 L HA 0.411 4.751 4.340 -0.001 0.000 0.208 143 L C -0.005 176.948 176.870 0.139 0.000 1.085 143 L CA 1.289 56.264 54.840 0.225 0.000 0.755 143 L CB -0.385 41.806 42.059 0.221 0.000 0.904 143 L HN 0.252 nan 8.230 nan 0.000 0.435 144 L N 0.332 121.616 121.223 0.102 0.000 2.317 144 L HA 0.328 4.668 4.340 -0.001 0.000 0.281 144 L C 0.106 177.010 176.870 0.056 0.000 1.024 144 L CA -0.238 54.642 54.840 0.067 0.000 0.810 144 L CB 1.031 43.122 42.059 0.054 0.000 1.240 144 L HN 0.044 nan 8.230 nan 0.000 0.427 145 N N 0.266 118.993 118.700 0.044 0.000 2.399 145 N HA 0.048 4.788 4.740 -0.001 0.000 0.250 145 N C 1.122 176.648 175.510 0.027 0.000 1.272 145 N CA 0.400 53.471 53.050 0.034 0.000 0.928 145 N CB 0.938 39.442 38.487 0.028 0.000 1.158 145 N HN 0.699 nan 8.380 nan 0.000 0.463 146 S N 0.302 116.016 115.700 0.023 0.000 2.419 146 S HA -0.189 4.281 4.470 -0.001 0.000 0.233 146 S C 1.089 175.698 174.600 0.015 0.000 1.016 146 S CA 1.015 59.226 58.200 0.019 0.000 0.974 146 S CB -0.319 62.890 63.200 0.016 0.000 0.786 146 S HN 0.737 nan 8.310 nan 0.000 0.492 147 N N 1.324 120.032 118.700 0.013 0.000 2.383 147 N HA 0.187 4.926 4.740 -0.001 0.000 0.192 147 N C 1.224 176.737 175.510 0.007 0.000 1.141 147 N CA 0.774 53.829 53.050 0.009 0.000 0.851 147 N CB -0.389 38.102 38.487 0.006 0.000 0.976 147 N HN 0.643 nan 8.380 nan 0.000 0.465 148 G N -0.291 108.515 108.800 0.010 0.000 2.175 148 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.244 148 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.244 148 G C 0.189 175.090 174.900 0.002 0.000 0.982 148 G CA 0.561 45.665 45.100 0.008 0.000 0.641 148 G HN 0.797 nan 8.290 nan 0.000 0.527 149 T N -0.089 114.465 114.554 -0.000 0.000 2.904 149 T HA 0.651 5.001 4.350 -0.001 0.000 0.290 149 T C 0.738 175.436 174.700 -0.003 0.000 1.018 149 T CA -0.813 61.281 62.100 -0.011 0.000 1.075 149 T CB 1.649 70.509 68.868 -0.013 0.000 0.986 149 T HN 0.366 nan 8.240 nan 0.000 0.523 150 I N 3.181 123.736 120.570 -0.025 0.000 2.598 150 I HA 0.049 4.219 4.170 -0.001 0.000 0.284 150 I C 1.207 177.343 176.117 0.030 0.000 1.140 150 I CA -0.310 60.986 61.300 -0.006 0.000 1.420 150 I CB -0.439 37.514 38.000 -0.079 0.000 1.387 150 I HN 0.827 nan 8.210 nan 0.000 0.553 151 N N 6.535 125.282 118.700 0.079 0.000 2.452 151 N HA -0.046 4.693 4.740 -0.001 0.000 0.266 151 N C 0.952 176.550 175.510 0.146 0.000 1.209 151 N CA -0.150 52.959 53.050 0.099 0.000 0.929 151 N CB 0.895 39.447 38.487 0.108 0.000 1.063 151 N HN 0.369 nan 8.380 nan 0.000 0.472 152 K N 2.625 123.101 120.400 0.127 0.000 2.097 152 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 152 K C 1.581 178.303 176.600 0.203 0.000 1.049 152 K CA 1.394 57.788 56.287 0.178 0.000 0.933 152 K CB -0.498 32.075 32.500 0.122 0.000 0.717 152 K HN 0.579 nan 8.250 nan 0.000 0.442 153 T N 1.391 116.030 114.554 0.142 0.000 2.737 153 T HA -0.091 4.259 4.350 -0.001 0.000 0.265 153 T C 1.990 176.784 174.700 0.157 0.000 1.038 153 T CA 1.481 63.651 62.100 0.117 0.000 1.144 153 T CB -0.237 68.678 68.868 0.078 0.000 0.866 153 T HN 0.331 nan 8.240 nan 0.000 0.434 154 A N 1.151 124.092 122.820 0.203 0.000 1.940 154 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 154 A C 2.003 179.808 177.584 0.369 0.000 1.176 154 A CA 1.460 53.689 52.037 0.320 0.000 0.631 154 A CB -0.941 18.259 19.000 0.334 0.000 0.814 154 A HN 0.491 nan 8.150 nan 0.000 0.446 155 F N 1.052 121.083 119.950 0.135 0.000 2.102 155 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 155 F C 2.142 177.989 175.800 0.078 0.000 1.105 155 F CA 1.950 59.996 58.000 0.076 0.000 1.239 155 F CB -0.241 38.787 39.000 0.046 0.000 0.991 155 F HN 0.220 nan 8.300 nan 0.000 0.474 156 E N 0.652 120.786 120.200 -0.109 0.000 2.110 156 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 156 E C 2.140 178.676 176.600 -0.108 0.000 0.988 156 E CA 1.000 57.274 56.400 -0.209 0.000 0.804 156 E CB -0.341 29.327 29.700 -0.053 0.000 0.745 156 E HN 0.393 nan 8.360 nan 0.000 0.458 157 K N 0.526 120.956 120.400 0.050 0.000 2.097 157 K HA 0.010 4.330 4.320 -0.001 0.000 0.205 157 K C 2.060 178.778 176.600 0.198 0.000 1.050 157 K CA 0.990 57.363 56.287 0.143 0.000 0.938 157 K CB -0.379 32.260 32.500 0.232 0.000 0.718 157 K HN 0.081 nan 8.250 nan 0.000 0.442 158 A N 1.843 124.745 122.820 0.136 0.000 1.930 158 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 158 A C 2.123 179.687 177.584 -0.033 0.000 1.175 158 A CA 1.418 53.408 52.037 -0.079 0.000 0.627 158 A CB -0.247 18.590 19.000 -0.272 0.000 0.815 158 A HN 0.231 nan 8.150 nan 0.000 0.443 159 K N -0.381 119.907 120.400 -0.187 0.000 2.025 159 K HA -0.051 4.269 4.320 -0.001 0.000 0.207 159 K C 2.352 178.883 176.600 -0.114 0.000 1.049 159 K CA 1.058 57.229 56.287 -0.195 0.000 0.933 159 K CB -0.339 31.929 32.500 -0.387 0.000 0.714 159 K HN 0.425 nan 8.250 nan 0.000 0.438 160 A N 1.887 124.641 122.820 -0.110 0.000 1.940 160 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 160 A C 2.051 179.559 177.584 -0.127 0.000 1.176 160 A CA 1.846 53.828 52.037 -0.092 0.000 0.631 160 A CB -0.375 18.585 19.000 -0.066 0.000 0.814 160 A HN 0.246 nan 8.150 nan 0.000 0.446 161 K N -2.397 117.896 120.400 -0.179 0.000 2.103 161 K HA -0.029 4.290 4.320 -0.001 0.000 0.204 161 K C 0.936 177.195 176.600 -0.570 0.000 1.052 161 K CA 1.491 57.525 56.287 -0.422 0.000 0.945 161 K CB -0.101 32.042 32.500 -0.594 0.000 0.722 161 K HN 0.438 nan 8.250 nan 0.000 0.443 162 F N -0.243 119.655 119.950 -0.087 0.000 2.778 162 F HA 0.208 4.734 4.527 -0.000 0.000 0.314 162 F C 0.130 175.859 175.800 -0.118 0.000 1.073 162 F CA -0.783 57.154 58.000 -0.103 0.000 1.218 162 F CB 0.145 39.087 39.000 -0.096 0.000 1.037 162 F HN -0.104 nan 8.300 nan 0.000 0.594 163 L N 1.967 123.219 121.223 0.048 0.000 2.499 163 L HA 0.127 4.466 4.340 -0.001 0.000 0.273 163 L C 0.892 177.732 176.870 -0.050 0.000 1.195 163 L CA -0.001 54.833 54.840 -0.011 0.000 0.882 163 L CB -0.396 41.645 42.059 -0.031 0.000 1.133 163 L HN 0.372 nan 8.230 nan 0.000 0.483 164 N N 2.054 120.692 118.700 -0.104 0.000 2.735 164 N HA -0.232 4.507 4.740 -0.001 0.000 0.248 164 N C -1.116 174.299 175.510 -0.159 0.000 1.083 164 N CA 1.230 54.216 53.050 -0.108 0.000 0.703 164 N CB -0.571 37.957 38.487 0.068 0.000 1.005 164 N HN 0.722 nan 8.380 nan 0.000 0.550 165 K N -0.175 120.034 120.400 -0.318 0.000 2.328 165 K HA 0.345 4.665 4.320 -0.001 0.000 0.246 165 K C -0.793 175.666 176.600 -0.235 0.000 0.955 165 K CA -0.904 55.284 56.287 -0.164 0.000 0.817 165 K CB 1.125 33.585 32.500 -0.066 0.000 1.208 165 K HN 0.008 nan 8.250 nan 0.000 0.432 166 D N 1.456 121.830 120.400 -0.044 0.000 2.304 166 D HA 0.189 4.829 4.640 -0.001 0.000 0.247 166 D C -0.287 175.909 176.300 -0.173 0.000 1.089 166 D CA 0.081 54.042 54.000 -0.066 0.000 0.910 166 D CB 0.925 41.717 40.800 -0.013 0.000 1.199 166 D HN 0.253 nan 8.370 nan 0.000 0.426 167 R N 1.721 121.997 120.500 -0.374 0.000 2.532 167 R HA 0.479 4.818 4.340 -0.001 0.000 0.297 167 R C -1.625 174.317 176.300 -0.597 0.000 0.984 167 R CA -0.830 54.980 56.100 -0.482 0.000 0.884 167 R CB 0.890 30.805 30.300 -0.642 0.000 1.182 167 R HN 0.286 nan 8.270 nan 0.000 0.442 168 L N 2.954 123.925 121.223 -0.420 0.000 2.295 168 L HA 0.526 4.866 4.340 -0.001 0.000 0.285 168 L C -1.016 175.593 176.870 -0.437 0.000 1.035 168 L CA -0.181 54.372 54.840 -0.479 0.000 0.806 168 L CB 1.600 43.327 42.059 -0.555 0.000 1.214 168 L HN 0.681 nan 8.230 nan 0.000 0.426 169 E N 2.883 122.861 120.200 -0.369 0.000 2.155 169 E HA 0.249 4.599 4.350 -0.001 0.000 0.264 169 E C -0.607 175.856 176.600 -0.228 0.000 0.886 169 E CA -0.163 56.124 56.400 -0.187 0.000 0.752 169 E CB 0.833 30.551 29.700 0.030 0.000 1.133 169 E HN 0.552 nan 8.360 nan 0.000 0.414 170 Y N 2.217 122.514 120.300 -0.005 0.000 2.337 170 Y HA 0.207 4.757 4.550 -0.001 0.000 0.293 170 Y C 1.513 177.404 175.900 -0.015 0.000 1.123 170 Y CA 1.117 59.230 58.100 0.021 0.000 1.201 170 Y CB -0.075 38.422 38.460 0.062 0.000 1.011 170 Y HN 0.577 nan 8.280 nan 0.000 0.545 171 G N -1.447 107.449 108.800 0.159 0.000 2.616 171 G HA2 0.193 4.153 3.960 -0.001 0.000 0.268 171 G HA3 0.193 4.153 3.960 -0.001 0.000 0.268 171 G C -1.117 173.781 174.900 -0.003 0.000 1.213 171 G CA -0.535 44.636 45.100 0.118 0.000 0.926 171 G HN 0.084 nan 8.290 nan 0.000 0.523 172 Y N -1.120 119.290 120.300 0.183 0.000 2.379 172 Y HA 0.349 4.899 4.550 -0.000 0.000 0.337 172 Y C 0.889 176.864 175.900 0.125 0.000 1.238 172 Y CA 0.133 58.292 58.100 0.098 0.000 1.405 172 Y CB 0.821 39.280 38.460 -0.001 0.000 1.310 172 Y HN 0.131 nan 8.280 nan 0.000 0.569 173 I N 2.229 122.913 120.570 0.190 0.000 2.355 173 I HA 0.223 4.393 4.170 -0.001 0.000 0.288 173 I C -0.532 175.665 176.117 0.134 0.000 0.999 173 I CA -0.657 60.708 61.300 0.108 0.000 1.163 173 I CB 1.125 39.074 38.000 -0.085 0.000 1.316 173 I HN 0.565 nan 8.210 nan 0.000 0.454 174 S N 3.963 119.782 115.700 0.199 0.000 2.475 174 S HA 0.671 5.141 4.470 -0.001 0.000 0.281 174 S C 0.015 174.718 174.600 0.172 0.000 1.198 174 S CA -0.521 57.809 58.200 0.217 0.000 1.063 174 S CB 1.212 64.584 63.200 0.287 0.000 0.972 174 S HN 0.733 nan 8.310 nan 0.000 0.486 175 T N -0.433 114.233 114.554 0.187 0.000 2.742 175 T HA 0.780 5.130 4.350 -0.001 0.000 0.282 175 T C -0.320 174.580 174.700 0.333 0.000 1.025 175 T CA -0.811 61.428 62.100 0.231 0.000 1.020 175 T CB 1.534 70.506 68.868 0.173 0.000 1.317 175 T HN 0.717 nan 8.240 nan 0.000 0.538 176 S N -1.209 114.756 115.700 0.441 0.000 2.599 176 S HA 0.540 5.010 4.470 -0.001 0.000 0.287 176 S C 0.735 175.599 174.600 0.439 0.000 1.105 176 S CA -0.961 57.487 58.200 0.414 0.000 0.899 176 S CB 1.167 64.623 63.200 0.427 0.000 1.100 176 S HN 0.701 nan 8.310 nan 0.000 0.482 177 L N 1.839 123.274 121.223 0.354 0.000 2.376 177 L HA 0.148 4.487 4.340 -0.001 0.000 0.219 177 L C 0.563 177.717 176.870 0.474 0.000 1.133 177 L CA 0.907 55.961 54.840 0.355 0.000 0.816 177 L CB -0.228 41.920 42.059 0.147 0.000 0.933 177 L HN 0.493 nan 8.230 nan 0.000 0.449 178 M N -1.883 117.918 119.600 0.335 0.000 2.667 178 M HA 0.230 4.709 4.480 -0.001 0.000 0.286 178 M C -0.472 175.722 176.300 -0.177 0.000 1.270 178 M CA -0.723 54.589 55.300 0.019 0.000 0.826 178 M CB 1.574 34.159 32.600 -0.025 0.000 1.743 178 M HN -0.288 nan 8.290 nan 0.000 0.460 179 N N 2.040 120.364 118.700 -0.627 0.000 2.819 179 N HA 0.233 4.973 4.740 -0.001 0.000 0.284 179 N C -0.884 174.516 175.510 -0.184 0.000 1.196 179 N CA -0.257 52.623 53.050 -0.283 0.000 1.114 179 N CB -0.403 37.829 38.487 -0.425 0.000 1.437 179 N HN 0.523 nan 8.380 nan 0.000 0.518 180 V N 0.472 120.214 119.914 -0.287 0.000 3.319 180 V HA 0.159 4.279 4.120 -0.001 0.000 0.303 180 V C 1.670 177.532 176.094 -0.386 0.000 1.094 180 V CA 0.137 62.224 62.300 -0.354 0.000 1.106 180 V CB 0.454 32.045 31.823 -0.387 0.000 1.099 180 V HN 0.501 nan 8.190 nan 0.000 0.476 181 S N 1.428 116.974 115.700 -0.257 0.000 2.400 181 S HA -0.184 4.285 4.470 -0.001 0.000 0.232 181 S C 1.931 176.408 174.600 -0.205 0.000 1.025 181 S CA 1.401 59.492 58.200 -0.181 0.000 0.993 181 S CB -1.056 62.071 63.200 -0.122 0.000 0.808 181 S HN 1.658 nan 8.310 nan 0.000 0.478 182 A N 1.540 124.168 122.820 -0.319 0.000 1.978 182 A HA 0.066 4.386 4.320 -0.001 0.000 0.220 182 A C 1.720 179.221 177.584 -0.138 0.000 1.170 182 A CA 1.586 53.471 52.037 -0.254 0.000 0.636 182 A CB -0.782 18.038 19.000 -0.301 0.000 0.810 182 A HN 0.990 nan 8.150 nan 0.000 0.448 183 F N -4.001 115.942 119.950 -0.011 0.000 2.781 183 F HA 0.684 5.211 4.527 -0.000 0.000 0.322 183 F C 1.530 177.311 175.800 -0.032 0.000 1.108 183 F CA -0.647 57.343 58.000 -0.016 0.000 1.179 183 F CB -0.601 38.395 39.000 -0.006 0.000 1.072 183 F HN 0.072 nan 8.300 nan 0.000 0.545 184 A N 1.096 124.003 122.820 0.144 0.000 2.121 184 A HA 0.224 4.543 4.320 -0.001 0.000 0.218 184 A C 2.255 179.868 177.584 0.049 0.000 1.154 184 A CA 1.422 53.510 52.037 0.086 0.000 0.679 184 A CB -1.288 17.711 19.000 -0.002 0.000 0.795 184 A HN 0.514 nan 8.150 nan 0.000 0.458 185 G N -0.938 107.891 108.800 0.047 0.000 3.042 185 G HA2 0.150 4.109 3.960 -0.001 0.000 0.212 185 G HA3 0.150 4.109 3.960 -0.001 0.000 0.212 185 G C 0.805 175.726 174.900 0.035 0.000 1.166 185 G CA -0.468 44.649 45.100 0.029 0.000 0.767 185 G HN 0.465 nan 8.290 nan 0.000 0.546 186 R N 0.510 121.045 120.500 0.057 0.000 2.582 186 R HA 0.198 4.537 4.340 -0.001 0.000 0.271 186 R C -1.383 174.922 176.300 0.008 0.000 1.078 186 R CA -1.389 54.734 56.100 0.039 0.000 1.127 186 R CB 0.966 31.296 30.300 0.049 0.000 1.038 186 R HN -0.005 nan 8.270 nan 0.000 0.500 187 P HA -0.014 nan 4.420 nan 0.000 0.233 187 P C -0.041 177.236 177.300 -0.039 0.000 1.167 187 P CA 1.162 64.255 63.100 -0.012 0.000 0.770 187 P CB 0.425 32.131 31.700 0.010 0.000 0.837 188 I N 0.930 121.460 120.570 -0.066 0.000 2.418 188 I HA 0.304 4.474 4.170 -0.001 0.000 0.287 188 I C -0.209 175.801 176.117 -0.177 0.000 1.008 188 I CA -0.967 60.262 61.300 -0.119 0.000 1.104 188 I CB 2.119 40.033 38.000 -0.145 0.000 1.264 188 I HN -0.289 nan 8.210 nan 0.000 0.438 189 I N 5.013 125.485 120.570 -0.163 0.000 2.406 189 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 189 I C -0.015 175.954 176.117 -0.245 0.000 0.999 189 I CA -0.311 60.884 61.300 -0.175 0.000 1.124 189 I CB 1.696 39.658 38.000 -0.063 0.000 1.289 189 I HN 0.476 nan 8.210 nan 0.000 0.441 190 T N 6.603 120.927 114.554 -0.383 0.000 2.797 190 T HA 0.411 4.761 4.350 -0.001 0.000 0.279 190 T C 0.018 174.341 174.700 -0.630 0.000 0.991 190 T CA -0.791 60.949 62.100 -0.600 0.000 0.979 190 T CB 1.439 69.732 68.868 -0.957 0.000 0.943 190 T HN 0.349 nan 8.240 nan 0.000 0.444 191 K N 2.858 122.894 120.400 -0.607 0.000 2.316 191 K HA 0.425 4.744 4.320 -0.001 0.000 0.267 191 K C -1.105 175.099 176.600 -0.660 0.000 1.025 191 K CA -0.504 55.410 56.287 -0.622 0.000 0.896 191 K CB 0.895 33.160 32.500 -0.392 0.000 1.124 191 K HN 0.404 nan 8.250 nan 0.000 0.451 192 F N 2.275 121.972 119.950 -0.421 0.000 2.410 192 F HA 0.262 4.788 4.527 -0.001 0.000 0.349 192 F C 0.624 176.212 175.800 -0.354 0.000 1.117 192 F CA -0.729 57.063 58.000 -0.346 0.000 1.104 192 F CB 1.034 39.851 39.000 -0.305 0.000 1.122 192 F HN 0.149 nan 8.300 nan 0.000 0.483 193 K N 3.171 123.436 120.400 -0.225 0.000 2.284 193 K HA 0.483 4.803 4.320 -0.001 0.000 0.287 193 K C -1.026 175.436 176.600 -0.230 0.000 1.081 193 K CA -0.353 55.593 56.287 -0.569 0.000 0.910 193 K CB 1.077 32.931 32.500 -1.077 0.000 1.088 193 K HN 0.342 nan 8.250 nan 0.000 0.478 194 V N 2.986 122.925 119.914 0.041 0.000 2.409 194 V HA 0.370 4.490 4.120 -0.001 0.000 0.291 194 V C 0.091 176.399 176.094 0.357 0.000 1.020 194 V CA -1.048 61.359 62.300 0.179 0.000 0.848 194 V CB 1.379 33.281 31.823 0.133 0.000 0.990 194 V HN 0.868 nan 8.190 nan 0.000 0.430 195 A N 4.301 127.301 122.820 0.301 0.000 2.351 195 A HA 0.444 4.764 4.320 -0.001 0.000 0.257 195 A C 0.398 178.070 177.584 0.146 0.000 1.087 195 A CA -0.367 51.811 52.037 0.236 0.000 0.798 195 A CB 0.238 19.343 19.000 0.175 0.000 1.033 195 A HN 0.886 nan 8.150 nan 0.000 0.488 196 K N 0.560 121.011 120.400 0.085 0.000 2.530 196 K HA 0.210 4.529 4.320 -0.001 0.000 0.280 196 K C 1.157 177.810 176.600 0.088 0.000 1.004 196 K CA 1.331 57.670 56.287 0.088 0.000 1.071 196 K CB -0.276 32.250 32.500 0.044 0.000 0.876 196 K HN 1.698 nan 8.250 nan 0.000 0.487 197 G N 2.251 111.113 108.800 0.104 0.000 2.217 197 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.246 197 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.246 197 G C -0.084 174.870 174.900 0.090 0.000 0.990 197 G CA 0.218 45.371 45.100 0.087 0.000 0.627 197 G HN 0.654 nan 8.290 nan 0.000 0.522 198 S N 0.864 116.627 115.700 0.104 0.000 2.585 198 S HA 0.424 4.893 4.470 -0.001 0.000 0.273 198 S C 0.542 175.205 174.600 0.106 0.000 1.339 198 S CA -0.171 58.083 58.200 0.090 0.000 1.028 198 S CB 1.021 64.276 63.200 0.093 0.000 0.906 198 S HN 0.451 nan 8.310 nan 0.000 0.528 199 K N 1.753 122.196 120.400 0.072 0.000 2.412 199 K HA 0.441 4.761 4.320 -0.001 0.000 0.284 199 K C -0.318 176.377 176.600 0.157 0.000 1.046 199 K CA 0.060 56.419 56.287 0.119 0.000 0.999 199 K CB 0.336 32.830 32.500 -0.009 0.000 0.941 199 K HN 0.648 nan 8.250 nan 0.000 0.474 200 A N 2.113 125.113 122.820 0.301 0.000 2.530 200 A HA 0.562 4.881 4.320 -0.001 0.000 0.297 200 A C -0.796 176.978 177.584 0.316 0.000 1.059 200 A CA -0.640 51.595 52.037 0.329 0.000 0.782 200 A CB 1.506 20.666 19.000 0.267 0.000 1.301 200 A HN 0.689 nan 8.150 nan 0.000 0.394 201 G N 0.474 109.452 108.800 0.298 0.000 2.544 201 G HA2 0.524 4.483 3.960 -0.001 0.000 0.313 201 G HA3 0.524 4.483 3.960 -0.001 0.000 0.313 201 G C -1.123 173.965 174.900 0.313 0.000 1.316 201 G CA -0.470 44.731 45.100 0.168 0.000 0.944 201 G HN 0.944 nan 8.290 nan 0.000 0.489 202 Y N 4.468 124.977 120.300 0.349 0.000 2.539 202 Y HA 0.337 4.887 4.550 -0.001 0.000 0.352 202 Y C 1.376 177.403 175.900 0.212 0.000 1.004 202 Y CA -0.756 57.499 58.100 0.259 0.000 1.278 202 Y CB 0.629 39.213 38.460 0.207 0.000 1.136 202 Y HN 0.524 nan 8.280 nan 0.000 0.528 203 I N 0.296 120.759 120.570 -0.179 0.000 4.018 203 I HA 0.192 4.362 4.170 -0.001 0.000 0.337 203 I C 0.840 176.780 176.117 -0.295 0.000 1.327 203 I CA 0.019 61.235 61.300 -0.141 0.000 1.100 203 I CB 0.251 38.215 38.000 -0.061 0.000 1.025 203 I HN 0.321 nan 8.210 nan 0.000 0.396 204 D N 3.368 123.440 120.400 -0.547 0.000 2.123 204 D HA -0.100 4.539 4.640 -0.001 0.000 0.196 204 D C -0.412 175.681 176.300 -0.345 0.000 0.992 204 D CA 1.655 55.399 54.000 -0.426 0.000 0.833 204 D CB -1.335 39.170 40.800 -0.493 0.000 0.954 204 D HN 0.369 nan 8.370 nan 0.000 0.455 205 P HA 0.021 nan 4.420 nan 0.000 0.230 205 P C 1.338 178.342 177.300 -0.493 0.000 1.158 205 P CA 0.662 63.432 63.100 -0.551 0.000 0.769 205 P CB 0.058 31.114 31.700 -1.073 0.000 0.807 206 I N -2.511 117.847 120.570 -0.353 0.000 2.703 206 I HA 0.020 4.190 4.170 -0.001 0.000 0.259 206 I C 0.887 176.927 176.117 -0.129 0.000 1.151 206 I CA 0.651 61.860 61.300 -0.152 0.000 1.470 206 I CB 0.171 38.151 38.000 -0.033 0.000 1.112 206 I HN -0.128 nan 8.210 nan 0.000 0.437 207 S N -0.293 115.311 115.700 -0.160 0.000 2.614 207 S HA 0.583 5.053 4.470 -0.001 0.000 0.275 207 S C 0.416 174.871 174.600 -0.243 0.000 1.161 207 S CA -0.359 57.735 58.200 -0.176 0.000 0.969 207 S CB 1.642 64.811 63.200 -0.051 0.000 1.059 207 S HN 0.172 nan 8.310 nan 0.000 0.482 208 A N 3.776 126.349 122.820 -0.412 0.000 2.121 208 A HA 0.149 4.469 4.320 -0.001 0.000 0.218 208 A C 0.910 178.313 177.584 -0.302 0.000 1.154 208 A CA 1.084 52.886 52.037 -0.390 0.000 0.679 208 A CB -0.611 18.108 19.000 -0.469 0.000 0.795 208 A HN 0.769 nan 8.150 nan 0.000 0.458 209 F N 0.149 120.076 119.950 -0.039 0.000 2.780 209 F HA 0.367 4.893 4.527 -0.001 0.000 0.299 209 F C 1.578 177.361 175.800 -0.029 0.000 1.146 209 F CA -0.547 57.434 58.000 -0.032 0.000 1.428 209 F CB -0.927 38.057 39.000 -0.027 0.000 1.115 209 F HN 0.173 nan 8.300 nan 0.000 0.583 210 A N 0.654 123.520 122.820 0.078 0.000 2.466 210 A HA 0.484 4.804 4.320 -0.001 0.000 0.238 210 A C 1.147 178.742 177.584 0.018 0.000 1.074 210 A CA 0.205 52.265 52.037 0.039 0.000 0.774 210 A CB -0.400 18.576 19.000 -0.040 0.000 1.015 210 A HN 0.328 nan 8.150 nan 0.000 0.498 211 G N -0.325 108.494 108.800 0.031 0.000 2.651 211 G HA2 0.409 4.369 3.960 -0.001 0.000 0.260 211 G HA3 0.409 4.369 3.960 -0.001 0.000 0.260 211 G C 0.147 175.031 174.900 -0.026 0.000 1.216 211 G CA -0.395 44.712 45.100 0.012 0.000 0.913 211 G HN 0.943 nan 8.290 nan 0.000 0.535 212 Q N -0.427 119.345 119.800 -0.046 0.000 2.255 212 Q HA 0.174 4.514 4.340 -0.001 0.000 0.280 212 Q C 0.589 176.582 176.000 -0.011 0.000 1.068 212 Q CA -0.042 55.731 55.803 -0.049 0.000 0.911 212 Q CB -0.121 28.570 28.738 -0.079 0.000 1.157 212 Q HN 0.474 nan 8.270 nan 0.000 0.380 213 L N 2.831 124.058 121.223 0.006 0.000 3.737 213 L HA -0.278 4.061 4.340 -0.001 0.000 0.418 213 L C 0.150 177.078 176.870 0.097 0.000 1.216 213 L CA 0.469 55.373 54.840 0.107 0.000 0.915 213 L CB -1.569 40.592 42.059 0.171 0.000 1.834 213 L HN 0.718 nan 8.230 nan 0.000 0.943 214 E N 1.290 121.474 120.200 -0.027 0.000 2.376 214 E HA 0.206 4.556 4.350 -0.001 0.000 0.266 214 E C 0.096 176.746 176.600 0.083 0.000 1.009 214 E CA -0.135 56.298 56.400 0.055 0.000 0.902 214 E CB 0.533 30.253 29.700 0.033 0.000 0.972 214 E HN 0.141 nan 8.360 nan 0.000 0.439 215 M N 5.521 125.238 119.600 0.195 0.000 2.125 215 M HA 0.249 4.729 4.480 -0.001 0.000 0.321 215 M C -0.894 175.526 176.300 0.199 0.000 0.983 215 M CA -1.002 54.441 55.300 0.240 0.000 0.934 215 M CB 0.997 33.780 32.600 0.304 0.000 1.542 215 M HN 0.500 nan 8.290 nan 0.000 0.424 216 L N 4.926 126.265 121.223 0.193 0.000 2.312 216 L HA 0.598 4.938 4.340 -0.001 0.000 0.281 216 L C -1.083 175.986 176.870 0.332 0.000 1.070 216 L CA -0.029 54.935 54.840 0.207 0.000 0.805 216 L CB 0.756 42.877 42.059 0.103 0.000 1.174 216 L HN 0.628 nan 8.230 nan 0.000 0.434 217 L N 6.042 127.381 121.223 0.193 0.000 2.330 217 L HA 0.631 4.971 4.340 -0.001 0.000 0.271 217 L C -2.125 174.614 176.870 -0.218 0.000 1.013 217 L CA -2.076 52.749 54.840 -0.025 0.000 0.816 217 L CB 1.755 43.739 42.059 -0.126 0.000 1.287 217 L HN 0.503 nan 8.230 nan 0.000 0.435 218 P HA 0.086 nan 4.420 nan 0.000 0.272 218 P C -1.048 176.064 177.300 -0.314 0.000 1.230 218 P CA -0.470 62.178 63.100 -0.753 0.000 0.788 218 P CB 0.468 31.642 31.700 -0.876 0.000 0.949 219 R N 1.221 121.470 120.500 -0.418 0.000 2.707 219 R HA 0.112 4.451 4.340 -0.001 0.000 0.270 219 R C 0.602 176.812 176.300 -0.148 0.000 1.083 219 R CA -0.283 55.543 56.100 -0.458 0.000 1.182 219 R CB -0.327 29.465 30.300 -0.848 0.000 1.084 219 R HN 0.644 nan 8.270 nan 0.000 0.528 220 H N -0.683 118.266 119.070 -0.202 0.000 2.862 220 H HA -0.134 4.422 4.556 -0.001 0.000 0.290 220 H C -1.084 174.143 175.328 -0.168 0.000 1.211 220 H CA 0.847 56.793 56.048 -0.171 0.000 1.140 220 H CB -0.734 28.967 29.762 -0.102 0.000 1.341 220 H HN 0.701 nan 8.280 nan 0.000 0.392 221 S N 0.607 116.195 115.700 -0.185 0.000 2.565 221 S HA 0.302 4.772 4.470 -0.001 0.000 0.274 221 S C 0.459 174.947 174.600 -0.187 0.000 1.309 221 S CA -0.150 57.960 58.200 -0.150 0.000 1.043 221 S CB 1.776 64.911 63.200 -0.109 0.000 0.939 221 S HN 0.345 nan 8.310 nan 0.000 0.504 222 T N 3.478 117.944 114.554 -0.147 0.000 2.823 222 T HA 0.571 4.921 4.350 -0.001 0.000 0.279 222 T C -0.932 173.765 174.700 -0.005 0.000 0.998 222 T CA -0.431 61.566 62.100 -0.172 0.000 0.994 222 T CB 0.413 69.178 68.868 -0.171 0.000 0.960 222 T HN 0.560 nan 8.240 nan 0.000 0.448 223 Y N -0.028 120.266 120.300 -0.011 0.000 2.536 223 Y HA 0.657 5.207 4.550 -0.000 0.000 0.347 223 Y C -0.416 175.546 175.900 0.103 0.000 1.000 223 Y CA -1.391 56.749 58.100 0.066 0.000 1.051 223 Y CB 1.189 39.733 38.460 0.140 0.000 1.259 223 Y HN 0.603 nan 8.280 nan 0.000 0.468 224 H N 3.701 122.882 119.070 0.185 0.000 2.476 224 H HA 0.449 5.004 4.556 -0.001 0.000 0.328 224 H C -1.067 174.349 175.328 0.148 0.000 1.073 224 H CA -0.766 55.340 56.048 0.097 0.000 1.229 224 H CB 1.274 31.066 29.762 0.050 0.000 1.432 224 H HN 0.850 nan 8.280 nan 0.000 0.477 225 I N 5.871 126.283 120.570 -0.263 0.000 2.347 225 I HA -0.070 4.099 4.170 -0.001 0.000 0.294 225 I C 0.717 176.746 176.117 -0.147 0.000 1.090 225 I CA -0.144 61.091 61.300 -0.108 0.000 1.314 225 I CB 0.685 38.658 38.000 -0.045 0.000 1.423 225 I HN 0.621 nan 8.210 nan 0.000 0.503 226 D N 3.805 124.215 120.400 0.018 0.000 2.183 226 D HA 0.008 4.647 4.640 -0.001 0.000 0.205 226 D C 0.347 176.669 176.300 0.035 0.000 0.962 226 D CA 1.263 55.312 54.000 0.082 0.000 0.849 226 D CB 0.346 41.195 40.800 0.082 0.000 0.978 226 D HN 0.475 nan 8.370 nan 0.000 0.488 227 D N -1.123 119.281 120.400 0.007 0.000 2.609 227 D HA 0.395 5.035 4.640 -0.001 0.000 0.239 227 D C -1.350 174.963 176.300 0.021 0.000 1.229 227 D CA -0.464 53.546 54.000 0.017 0.000 0.808 227 D CB 1.965 42.777 40.800 0.021 0.000 1.448 227 D HN -0.239 nan 8.370 nan 0.000 0.433 228 M N 2.008 121.648 119.600 0.067 0.000 2.271 228 M HA 0.484 4.964 4.480 -0.001 0.000 0.285 228 M C -0.656 175.810 176.300 0.276 0.000 1.059 228 M CA -0.706 54.680 55.300 0.142 0.000 0.940 228 M CB 2.836 35.528 32.600 0.152 0.000 1.636 228 M HN 0.340 nan 8.290 nan 0.000 0.460 229 R N 2.402 123.030 120.500 0.214 0.000 2.739 229 R HA 0.809 5.149 4.340 -0.001 0.000 0.271 229 R C -1.839 174.381 176.300 -0.134 0.000 1.010 229 R CA -1.024 55.165 56.100 0.149 0.000 0.897 229 R CB 1.520 31.863 30.300 0.071 0.000 1.236 229 R HN 0.644 nan 8.270 nan 0.000 0.466 230 L N 2.156 123.175 121.223 -0.341 0.000 2.417 230 L HA 0.247 4.587 4.340 -0.001 0.000 0.268 230 L C 0.776 177.538 176.870 -0.179 0.000 1.158 230 L CA -0.514 54.095 54.840 -0.385 0.000 0.819 230 L CB 1.374 43.162 42.059 -0.450 0.000 1.112 230 L HN 0.921 nan 8.230 nan 0.000 0.458 231 S N 0.324 115.935 115.700 -0.147 0.000 2.596 231 S HA 0.032 4.502 4.470 -0.001 0.000 0.260 231 S C 1.278 175.833 174.600 -0.075 0.000 1.336 231 S CA -0.217 57.931 58.200 -0.088 0.000 0.993 231 S CB 1.165 64.321 63.200 -0.073 0.000 0.923 231 S HN 0.757 nan 8.310 nan 0.000 0.567 232 S N 0.840 116.510 115.700 -0.050 0.000 2.370 232 S HA -0.229 4.241 4.470 -0.001 0.000 0.226 232 S C 1.345 175.920 174.600 -0.041 0.000 1.033 232 S CA 1.345 59.521 58.200 -0.039 0.000 1.011 232 S CB -1.064 62.119 63.200 -0.027 0.000 0.852 232 S HN 0.933 nan 8.310 nan 0.000 0.457 233 D N 0.965 121.340 120.400 -0.041 0.000 2.347 233 D HA 0.163 4.803 4.640 -0.001 0.000 0.215 233 D C 1.477 177.748 176.300 -0.047 0.000 0.976 233 D CA 0.811 54.788 54.000 -0.037 0.000 0.884 233 D CB -0.982 39.800 40.800 -0.030 0.000 0.915 233 D HN 0.753 nan 8.370 nan 0.000 0.526 234 G N 0.679 109.437 108.800 -0.069 0.000 2.136 234 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.242 234 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.242 234 G C 0.839 175.687 174.900 -0.086 0.000 0.989 234 G CA 0.438 45.482 45.100 -0.093 0.000 0.682 234 G HN 0.470 nan 8.290 nan 0.000 0.522 235 K N -0.693 119.665 120.400 -0.069 0.000 2.358 235 K HA 0.200 4.520 4.320 -0.001 0.000 0.197 235 K C 0.913 177.479 176.600 -0.057 0.000 1.025 235 K CA 0.336 56.592 56.287 -0.051 0.000 1.104 235 K CB 0.480 32.960 32.500 -0.033 0.000 0.855 235 K HN 0.547 nan 8.250 nan 0.000 0.531 236 Q N 0.372 120.122 119.800 -0.084 0.000 2.421 236 Q HA 0.445 4.785 4.340 -0.001 0.000 0.280 236 Q C -1.050 174.869 176.000 -0.134 0.000 1.085 236 Q CA -0.691 55.062 55.803 -0.084 0.000 0.807 236 Q CB 2.774 31.474 28.738 -0.063 0.000 1.405 236 Q HN 0.031 nan 8.270 nan 0.000 0.419 237 I N 2.323 122.824 120.570 -0.114 0.000 2.331 237 I HA 0.275 4.445 4.170 -0.001 0.000 0.292 237 I C -0.551 175.516 176.117 -0.083 0.000 0.998 237 I CA -0.731 60.500 61.300 -0.115 0.000 1.267 237 I CB 0.891 38.880 38.000 -0.018 0.000 1.386 237 I HN 0.349 nan 8.210 nan 0.000 0.476 238 I N 7.726 128.252 120.570 -0.073 0.000 2.307 238 I HA 0.376 4.546 4.170 -0.001 0.000 0.289 238 I C 0.116 176.196 176.117 -0.061 0.000 1.021 238 I CA -0.362 60.897 61.300 -0.069 0.000 1.224 238 I CB 0.737 38.707 38.000 -0.050 0.000 1.376 238 I HN 0.397 nan 8.210 nan 0.000 0.470 239 I N 5.704 126.201 120.570 -0.122 0.000 2.336 239 I HA 0.281 4.451 4.170 -0.001 0.000 0.292 239 I C 0.240 176.230 176.117 -0.211 0.000 0.991 239 I CA -0.254 60.960 61.300 -0.143 0.000 1.227 239 I CB 1.691 39.576 38.000 -0.191 0.000 1.366 239 I HN 0.462 nan 8.210 nan 0.000 0.466 240 T N 5.623 120.084 114.554 -0.154 0.000 2.771 240 T HA 0.710 5.060 4.350 -0.001 0.000 0.281 240 T C -0.248 174.359 174.700 -0.154 0.000 0.982 240 T CA -0.523 61.467 62.100 -0.185 0.000 0.978 240 T CB 1.533 70.332 68.868 -0.114 0.000 0.930 240 T HN 0.705 nan 8.240 nan 0.000 0.447 241 A N 2.521 125.218 122.820 -0.205 0.000 2.454 241 A HA 0.801 5.121 4.320 -0.001 0.000 0.302 241 A C -0.232 177.358 177.584 0.011 0.000 1.079 241 A CA -0.845 51.168 52.037 -0.041 0.000 0.731 241 A CB 1.486 20.485 19.000 -0.002 0.000 1.299 241 A HN 0.627 nan 8.150 nan 0.000 0.413 242 T N 2.303 116.927 114.554 0.116 0.000 2.756 242 T HA 0.440 4.790 4.350 -0.001 0.000 0.290 242 T C -0.026 174.773 174.700 0.165 0.000 0.985 242 T CA -0.129 62.015 62.100 0.073 0.000 0.955 242 T CB 0.545 69.450 68.868 0.062 0.000 0.930 242 T HN 0.622 nan 8.240 nan 0.000 0.451 243 M N 3.713 123.385 119.600 0.120 0.000 2.238 243 M HA 0.382 4.862 4.480 -0.001 0.000 0.347 243 M C 0.077 176.426 176.300 0.082 0.000 1.173 243 M CA 0.381 55.744 55.300 0.105 0.000 1.147 243 M CB 0.134 32.737 32.600 0.005 0.000 1.547 243 M HN 0.598 nan 8.290 nan 0.000 0.455 244 M N 4.072 123.712 119.600 0.067 0.000 3.181 244 M HA 0.324 4.804 4.480 -0.001 0.000 0.422 244 M C 0.451 176.759 176.300 0.012 0.000 1.481 244 M CA -0.060 55.266 55.300 0.043 0.000 0.783 244 M CB 0.125 32.752 32.600 0.046 0.000 1.437 244 M HN 0.976 nan 8.290 nan 0.000 0.505 245 G N 1.284 110.081 108.800 -0.004 0.000 2.697 245 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.240 245 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.240 245 G C 0.308 175.190 174.900 -0.029 0.000 1.346 245 G CA 0.292 45.380 45.100 -0.020 0.000 0.887 245 G HN 0.497 nan 8.290 nan 0.000 0.569 246 T N -2.100 112.448 114.554 -0.010 0.000 3.092 246 T HA 0.743 5.092 4.350 -0.001 0.000 0.258 246 T C 0.701 175.472 174.700 0.119 0.000 1.031 246 T CA 1.313 63.439 62.100 0.043 0.000 0.925 246 T CB 0.256 69.141 68.868 0.029 0.000 1.036 246 T HN 2.219 nan 8.240 nan 0.000 0.544 247 A N 0.000 122.853 122.820 0.055 0.000 2.254 247 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 247 A CA 0.000 52.073 52.037 0.061 0.000 0.836 247 A CB 0.000 19.026 19.000 0.043 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486