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 3q09_1_P DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 0.000 176.658 176.600 0.096 0.000 0.988 8 K CA 0.000 56.320 56.287 0.055 0.000 0.838 8 K CB 0.000 32.522 32.500 0.037 0.000 1.064 9 I N 2.247 122.866 120.570 0.082 0.000 2.595 9 I HA 0.151 4.321 4.170 -0.000 0.000 0.276 9 I C -0.817 175.325 176.117 0.041 0.000 1.109 9 I CA -0.338 61.018 61.300 0.093 0.000 1.084 9 I CB 1.564 39.599 38.000 0.058 0.000 1.206 9 I HN 0.415 nan 8.210 nan 0.000 0.486 10 E N 4.668 124.897 120.200 0.048 0.000 2.313 10 E HA 0.182 4.532 4.350 -0.000 0.000 0.276 10 E C 0.951 177.554 176.600 0.005 0.000 1.031 10 E CA -0.307 56.107 56.400 0.023 0.000 0.857 10 E CB 1.837 31.553 29.700 0.028 0.000 1.040 10 E HN 0.459 nan 8.360 nan 0.000 0.408 11 R N 2.816 123.309 120.500 -0.011 0.000 2.096 11 R HA -0.162 4.177 4.340 -0.000 0.000 0.240 11 R C 1.719 178.005 176.300 -0.024 0.000 1.139 11 R CA 2.031 58.113 56.100 -0.029 0.000 0.952 11 R CB -0.353 29.928 30.300 -0.031 0.000 0.854 11 R HN 0.641 nan 8.270 nan 0.000 0.436 12 G N -1.732 107.063 108.800 -0.007 0.000 2.920 12 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.208 12 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.208 12 G C 0.800 175.705 174.900 0.008 0.000 1.159 12 G CA 0.556 45.655 45.100 -0.001 0.000 0.784 12 G HN 0.356 nan 8.290 nan 0.000 0.535 13 T N 0.569 115.134 114.554 0.018 0.000 2.904 13 T HA 0.071 4.421 4.350 -0.000 0.000 0.243 13 T C 2.242 176.970 174.700 0.046 0.000 1.024 13 T CA 0.251 62.377 62.100 0.043 0.000 1.158 13 T CB -0.121 68.790 68.868 0.072 0.000 0.867 13 T HN 0.148 nan 8.240 nan 0.000 0.429 14 I N 1.195 121.779 120.570 0.024 0.000 2.335 14 I HA -0.106 4.064 4.170 -0.000 0.000 0.251 14 I C 1.548 177.607 176.117 -0.096 0.000 1.129 14 I CA 1.307 62.566 61.300 -0.068 0.000 1.402 14 I CB -0.040 37.822 38.000 -0.231 0.000 1.069 14 I HN 0.207 nan 8.210 nan 0.000 0.424 15 L N -0.531 120.648 121.223 -0.073 0.000 2.610 15 L HA -0.075 4.265 4.340 -0.000 0.000 0.232 15 L C 1.964 178.793 176.870 -0.070 0.000 1.149 15 L CA 0.485 55.276 54.840 -0.081 0.000 0.872 15 L CB -0.512 41.508 42.059 -0.065 0.000 0.992 15 L HN 0.161 nan 8.230 nan 0.000 0.447 16 T N -2.082 112.450 114.554 -0.037 0.000 3.038 16 T HA 0.067 4.417 4.350 -0.000 0.000 0.244 16 T C 0.868 175.562 174.700 -0.011 0.000 1.016 16 T CA 0.145 62.234 62.100 -0.017 0.000 1.098 16 T CB 0.428 69.299 68.868 0.005 0.000 0.954 16 T HN 0.187 nan 8.240 nan 0.000 0.469 17 Q N 1.763 121.568 119.800 0.009 0.000 2.260 17 Q HA 0.306 4.646 4.340 -0.000 0.000 0.238 17 Q C -2.455 173.547 176.000 0.005 0.000 0.948 17 Q CA -2.264 53.558 55.803 0.032 0.000 0.895 17 Q CB 1.191 29.995 28.738 0.109 0.000 1.218 17 Q HN 0.205 nan 8.270 nan 0.000 0.470 18 P HA 0.078 nan 4.420 nan 0.000 0.276 18 P C -0.047 177.237 177.300 -0.027 0.000 1.244 18 P CA 0.273 63.356 63.100 -0.029 0.000 0.801 18 P CB 0.708 32.389 31.700 -0.031 0.000 1.006 19 G N -0.218 108.528 108.800 -0.090 0.000 2.136 19 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.242 19 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.242 19 G C -0.180 174.584 174.900 -0.227 0.000 0.989 19 G CA -0.136 44.869 45.100 -0.159 0.000 0.682 19 G HN 0.517 nan 8.290 nan 0.000 0.522 20 V N 1.399 121.207 119.914 -0.176 0.000 2.383 20 V HA 0.600 4.720 4.120 -0.000 0.000 0.275 20 V C 0.565 176.580 176.094 -0.132 0.000 1.036 20 V CA -0.761 61.443 62.300 -0.159 0.000 0.889 20 V CB 0.747 32.489 31.823 -0.136 0.000 0.985 20 V HN 0.213 nan 8.190 nan 0.000 0.459 21 F N 2.784 122.788 119.950 0.090 0.000 2.429 21 F HA 0.577 5.104 4.527 -0.000 0.000 0.348 21 F C 1.058 176.931 175.800 0.122 0.000 1.109 21 F CA 0.014 58.087 58.000 0.121 0.000 1.232 21 F CB 0.931 39.970 39.000 0.066 0.000 1.157 21 F HN 0.523 nan 8.300 nan 0.000 0.564 22 G N 1.725 110.716 108.800 0.318 0.000 2.626 22 G HA2 0.573 4.533 3.960 -0.000 0.000 0.304 22 G HA3 0.573 4.533 3.960 -0.000 0.000 0.304 22 G C -1.922 172.908 174.900 -0.117 0.000 1.385 22 G CA -0.610 44.436 45.100 -0.088 0.000 0.957 22 G HN 0.490 nan 8.290 nan 0.000 0.504 23 V N 3.067 122.840 119.914 -0.235 0.000 2.380 23 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 23 V C -0.943 175.059 176.094 -0.153 0.000 1.015 23 V CA -0.688 61.559 62.300 -0.089 0.000 0.834 23 V CB 0.678 32.481 31.823 -0.033 0.000 1.009 23 V HN 0.623 nan 8.190 nan 0.000 0.428 24 F N 2.395 122.346 119.950 0.001 0.000 2.405 24 F HA 0.567 5.094 4.527 -0.000 0.000 0.355 24 F C 0.827 176.665 175.800 0.063 0.000 1.121 24 F CA -0.286 57.770 58.000 0.094 0.000 1.112 24 F CB 1.673 40.708 39.000 0.059 0.000 1.126 24 F HN 0.312 nan 8.300 nan 0.000 0.481 25 T N 4.732 119.442 114.554 0.260 0.000 2.815 25 T HA 0.401 4.751 4.350 -0.000 0.000 0.289 25 T C -0.262 174.439 174.700 0.002 0.000 1.000 25 T CA -0.721 61.383 62.100 0.007 0.000 0.958 25 T CB 0.877 69.659 68.868 -0.144 0.000 0.944 25 T HN 0.182 nan 8.240 nan 0.000 0.442 26 M N 4.070 123.590 119.600 -0.134 0.000 2.105 26 M HA 0.485 4.965 4.480 -0.000 0.000 0.350 26 M C -0.777 175.299 176.300 -0.373 0.000 1.308 26 M CA -0.768 54.452 55.300 -0.134 0.000 1.108 26 M CB -0.622 31.910 32.600 -0.113 0.000 1.622 26 M HN 0.433 nan 8.290 nan 0.000 0.468 27 F N 1.816 121.494 119.950 -0.454 0.000 2.483 27 F HA 0.637 5.164 4.527 -0.000 0.000 0.329 27 F C 0.443 175.898 175.800 -0.576 0.000 1.064 27 F CA -0.706 56.957 58.000 -0.562 0.000 0.986 27 F CB 1.373 39.825 39.000 -0.914 0.000 1.218 27 F HN 0.330 nan 8.300 nan 0.000 0.484 28 K N 2.956 123.388 120.400 0.053 0.000 2.426 28 K HA 0.491 4.811 4.320 -0.000 0.000 0.254 28 K C -1.312 175.356 176.600 0.114 0.000 0.936 28 K CA -0.573 55.715 56.287 0.002 0.000 0.801 28 K CB 1.229 33.632 32.500 -0.162 0.000 1.139 28 K HN 0.632 nan 8.250 nan 0.000 0.424 29 L N 4.812 126.080 121.223 0.075 0.000 2.453 29 L HA 0.202 4.542 4.340 -0.000 0.000 0.272 29 L C 0.946 177.861 176.870 0.075 0.000 1.182 29 L CA -0.025 54.825 54.840 0.016 0.000 0.858 29 L CB 0.286 42.228 42.059 -0.195 0.000 1.120 29 L HN 0.510 nan 8.230 nan 0.000 0.474 30 R N 3.535 124.112 120.500 0.128 0.000 2.583 30 R HA 0.209 4.549 4.340 -0.000 0.000 0.268 30 R C -1.518 174.890 176.300 0.180 0.000 1.101 30 R CA -1.580 54.612 56.100 0.153 0.000 1.180 30 R CB 0.072 30.468 30.300 0.160 0.000 1.128 30 R HN 0.365 nan 8.270 nan 0.000 0.568 31 P HA -0.114 nan 4.420 nan 0.000 0.221 31 P C 0.141 177.536 177.300 0.159 0.000 1.150 31 P CA 1.066 64.254 63.100 0.146 0.000 0.800 31 P CB 0.062 31.823 31.700 0.101 0.000 0.787 32 D N -1.661 118.832 120.400 0.155 0.000 2.338 32 D HA -0.148 4.492 4.640 -0.000 0.000 0.239 32 D C 1.429 177.837 176.300 0.179 0.000 1.095 32 D CA -0.026 54.053 54.000 0.131 0.000 0.888 32 D CB -1.020 39.837 40.800 0.095 0.000 0.899 32 D HN 0.374 nan 8.370 nan 0.000 0.525 33 W N 1.911 123.233 121.300 0.036 0.000 2.494 33 W HA 0.007 4.667 4.660 -0.000 0.000 0.286 33 W C 0.781 177.313 176.519 0.022 0.000 1.218 33 W CA 0.169 57.533 57.345 0.031 0.000 1.313 33 W CB -0.128 29.363 29.460 0.051 0.000 1.105 33 W HN -0.129 nan 8.180 nan 0.000 0.561 34 N N 1.296 120.052 118.700 0.093 0.000 2.573 34 N HA -0.119 4.621 4.740 -0.000 0.000 0.187 34 N C 0.871 176.326 175.510 -0.091 0.000 1.107 34 N CA 1.150 54.185 53.050 -0.026 0.000 0.918 34 N CB -0.151 38.378 38.487 0.071 0.000 0.966 34 N HN 0.322 nan 8.380 nan 0.000 0.448 35 K N -0.212 120.138 120.400 -0.083 0.000 2.402 35 K HA 0.208 4.528 4.320 -0.000 0.000 0.204 35 K C -0.280 176.253 176.600 -0.112 0.000 1.056 35 K CA -0.092 56.149 56.287 -0.076 0.000 1.069 35 K CB 1.270 33.755 32.500 -0.026 0.000 0.888 35 K HN -0.163 nan 8.250 nan 0.000 0.546 36 V N 4.156 123.958 119.914 -0.187 0.000 2.479 36 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 36 V C -2.199 173.763 176.094 -0.219 0.000 1.031 36 V CA -1.652 60.527 62.300 -0.202 0.000 1.038 36 V CB 0.232 31.887 31.823 -0.279 0.000 0.981 36 V HN 0.099 nan 8.190 nan 0.000 0.478 37 P HA -0.053 nan 4.420 nan 0.000 0.261 37 P C -0.221 176.989 177.300 -0.150 0.000 1.165 37 P CA 0.364 63.390 63.100 -0.123 0.000 0.759 37 P CB 0.342 31.990 31.700 -0.087 0.000 0.772 38 V N 3.246 123.079 119.914 -0.135 0.000 2.583 38 V HA 0.407 4.527 4.120 -0.000 0.000 0.287 38 V C 0.918 176.957 176.094 -0.092 0.000 1.051 38 V CA 1.538 63.760 62.300 -0.130 0.000 1.010 38 V CB 0.220 31.973 31.823 -0.116 0.000 0.988 38 V HN 0.900 nan 8.190 nan 0.000 0.478 39 A N 4.124 126.893 122.820 -0.085 0.000 2.229 39 A HA -0.164 4.156 4.320 -0.000 0.000 0.202 39 A C 1.669 179.214 177.584 -0.065 0.000 0.622 39 A CA 0.853 52.852 52.037 -0.062 0.000 1.547 39 A CB -1.725 17.243 19.000 -0.053 0.000 1.254 39 A HN 0.798 nan 8.150 nan 0.000 0.679 40 E N 0.048 120.199 120.200 -0.083 0.000 2.158 40 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 40 E C 2.085 178.618 176.600 -0.112 0.000 0.982 40 E CA 0.886 57.235 56.400 -0.084 0.000 0.823 40 E CB -0.028 29.621 29.700 -0.086 0.000 0.766 40 E HN 0.636 nan 8.360 nan 0.000 0.468 41 R N 0.150 120.540 120.500 -0.182 0.000 2.090 41 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 41 R C 1.938 178.175 176.300 -0.105 0.000 1.110 41 R CA 0.917 56.857 56.100 -0.267 0.000 0.973 41 R CB 0.207 30.239 30.300 -0.446 0.000 0.869 41 R HN -0.095 nan 8.270 nan 0.000 0.440 42 K N -0.570 119.784 120.400 -0.077 0.000 2.439 42 K HA 0.028 4.348 4.320 -0.000 0.000 0.197 42 K C 1.345 177.938 176.600 -0.012 0.000 1.041 42 K CA 0.795 57.065 56.287 -0.029 0.000 0.970 42 K CB 0.182 32.662 32.500 -0.033 0.000 0.773 42 K HN 0.241 nan 8.250 nan 0.000 0.479 43 G N 0.049 108.837 108.800 -0.020 0.000 3.314 43 G HA2 0.183 4.143 3.960 -0.000 0.000 0.238 43 G HA3 0.183 4.143 3.960 -0.000 0.000 0.238 43 G C 1.140 176.046 174.900 0.011 0.000 1.184 43 G CA 0.487 45.582 45.100 -0.009 0.000 0.806 43 G HN 0.254 nan 8.290 nan 0.000 0.536 44 A N 0.499 123.344 122.820 0.042 0.000 1.942 44 A HA 0.594 4.914 4.320 -0.000 0.000 0.209 44 A C 2.621 180.240 177.584 0.059 0.000 1.214 44 A CA 1.373 53.455 52.037 0.075 0.000 0.686 44 A CB -0.450 18.672 19.000 0.203 0.000 0.871 44 A HN 0.520 nan 8.150 nan 0.000 0.460 45 A N 0.273 123.126 122.820 0.056 0.000 1.917 45 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 45 A C 1.928 179.531 177.584 0.032 0.000 1.182 45 A CA 2.312 54.368 52.037 0.033 0.000 0.633 45 A CB -0.480 18.530 19.000 0.017 0.000 0.819 45 A HN 0.550 nan 8.150 nan 0.000 0.448 46 E N -0.151 120.064 120.200 0.025 0.000 2.072 46 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 46 E C 1.956 178.574 176.600 0.030 0.000 0.985 46 E CA 1.467 57.881 56.400 0.024 0.000 0.801 46 E CB -0.269 29.439 29.700 0.014 0.000 0.750 46 E HN 0.699 nan 8.360 nan 0.000 0.452 47 E N -0.460 119.754 120.200 0.023 0.000 2.097 47 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 47 E C 1.935 178.559 176.600 0.039 0.000 1.000 47 E CA 1.657 58.067 56.400 0.017 0.000 0.804 47 E CB 0.039 29.734 29.700 -0.008 0.000 0.740 47 E HN 0.198 nan 8.360 nan 0.000 0.454 48 V N 1.233 121.187 119.914 0.067 0.000 2.261 48 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 48 V C 2.496 178.675 176.094 0.142 0.000 1.047 48 V CA 2.184 64.566 62.300 0.137 0.000 1.015 48 V CB -0.630 31.306 31.823 0.188 0.000 0.642 48 V HN 0.285 nan 8.190 nan 0.000 0.446 49 K N 0.224 120.682 120.400 0.097 0.000 2.015 49 K HA -0.307 4.013 4.320 -0.000 0.000 0.216 49 K C 2.311 178.970 176.600 0.099 0.000 1.052 49 K CA 2.255 58.594 56.287 0.086 0.000 0.937 49 K CB -0.239 32.291 32.500 0.051 0.000 0.719 49 K HN 0.345 nan 8.250 nan 0.000 0.446 50 K N 0.371 120.819 120.400 0.079 0.000 2.074 50 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 50 K C 2.108 178.780 176.600 0.119 0.000 1.048 50 K CA 1.560 57.893 56.287 0.077 0.000 0.926 50 K CB -0.211 32.318 32.500 0.049 0.000 0.713 50 K HN 0.115 nan 8.250 nan 0.000 0.444 51 L N 0.877 122.183 121.223 0.137 0.000 2.201 51 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 51 L C 1.756 178.868 176.870 0.404 0.000 1.105 51 L CA 1.372 56.334 54.840 0.204 0.000 0.775 51 L CB -0.007 42.086 42.059 0.057 0.000 0.913 51 L HN 0.182 nan 8.230 nan 0.000 0.440 52 I N -1.176 119.597 120.570 0.338 0.000 2.480 52 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 52 I C 2.110 178.352 176.117 0.207 0.000 1.124 52 I CA 0.757 62.252 61.300 0.326 0.000 1.444 52 I CB -0.230 37.899 38.000 0.215 0.000 1.098 52 I HN 0.223 nan 8.210 nan 0.000 0.428 53 E N 0.829 121.120 120.200 0.151 0.000 2.333 53 E HA -0.232 4.117 4.350 -0.000 0.000 0.198 53 E C 2.005 178.666 176.600 0.102 0.000 1.007 53 E CA 0.759 57.218 56.400 0.099 0.000 0.845 53 E CB 0.067 29.808 29.700 0.067 0.000 0.766 53 E HN 0.342 nan 8.360 nan 0.000 0.507 54 K N 0.282 120.781 120.400 0.164 0.000 2.044 54 K HA -0.089 4.230 4.320 -0.000 0.000 0.204 54 K C 0.818 177.407 176.600 -0.019 0.000 1.049 54 K CA 0.975 57.303 56.287 0.068 0.000 0.945 54 K CB 0.083 32.627 32.500 0.074 0.000 0.724 54 K HN 0.151 nan 8.250 nan 0.000 0.440 55 H N 0.601 119.754 119.070 0.138 0.000 2.708 55 H HA 0.147 4.703 4.556 -0.000 0.000 0.309 55 H C 0.941 176.283 175.328 0.024 0.000 1.084 55 H CA 0.015 56.127 56.048 0.106 0.000 1.165 55 H CB 0.422 30.294 29.762 0.182 0.000 1.388 55 H HN 0.134 nan 8.280 nan 0.000 0.553 56 K N 0.273 120.723 120.400 0.083 0.000 2.044 56 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 56 K C 0.500 177.117 176.600 0.029 0.000 1.049 56 K CA 1.674 57.986 56.287 0.041 0.000 0.927 56 K CB 0.157 32.674 32.500 0.029 0.000 0.713 56 K HN 0.389 nan 8.250 nan 0.000 0.443 57 D N -0.464 119.954 120.400 0.030 0.000 2.339 57 D HA 0.009 4.649 4.640 -0.000 0.000 0.217 57 D C 1.016 177.350 176.300 0.058 0.000 1.050 57 D CA 0.307 54.331 54.000 0.038 0.000 0.856 57 D CB 0.184 41.000 40.800 0.027 0.000 0.922 57 D HN 0.142 nan 8.370 nan 0.000 0.518 58 N N -0.080 118.658 118.700 0.062 0.000 2.508 58 N HA 0.030 4.770 4.740 -0.000 0.000 0.186 58 N C 0.767 176.309 175.510 0.054 0.000 1.034 58 N CA 0.528 53.632 53.050 0.090 0.000 0.885 58 N CB 1.153 39.732 38.487 0.154 0.000 1.135 58 N HN 0.149 nan 8.380 nan 0.000 0.435 59 V N -1.681 118.230 119.914 -0.004 0.000 3.181 59 V HA 0.629 4.749 4.120 -0.000 0.000 0.308 59 V C -1.290 174.699 176.094 -0.175 0.000 1.214 59 V CA -1.146 61.079 62.300 -0.125 0.000 1.053 59 V CB 2.373 34.057 31.823 -0.232 0.000 1.069 59 V HN -0.089 nan 8.190 nan 0.000 0.441 60 L N 1.961 123.052 121.223 -0.220 0.000 2.307 60 L HA 0.816 5.156 4.340 -0.000 0.000 0.284 60 L C -0.505 176.199 176.870 -0.277 0.000 1.023 60 L CA -0.150 54.565 54.840 -0.209 0.000 0.810 60 L CB 1.687 43.641 42.059 -0.174 0.000 1.231 60 L HN 0.715 nan 8.230 nan 0.000 0.423 61 V N 3.653 123.410 119.914 -0.261 0.000 2.513 61 V HA 0.569 4.689 4.120 -0.000 0.000 0.299 61 V C -0.763 175.218 176.094 -0.189 0.000 1.035 61 V CA -0.774 61.366 62.300 -0.267 0.000 0.889 61 V CB 1.712 33.361 31.823 -0.290 0.000 0.988 61 V HN 0.654 nan 8.190 nan 0.000 0.440 62 D N 3.174 123.455 120.400 -0.199 0.000 2.646 62 D HA 0.532 5.172 4.640 -0.000 0.000 0.245 62 D C -1.288 174.644 176.300 -0.613 0.000 1.099 62 D CA -0.382 53.378 54.000 -0.400 0.000 0.849 62 D CB 3.010 43.549 40.800 -0.435 0.000 1.448 62 D HN 0.295 nan 8.370 nan 0.000 0.489 63 L N 3.092 123.840 121.223 -0.793 0.000 2.341 63 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 63 L C -1.638 174.641 176.870 -0.985 0.000 1.005 63 L CA -0.584 53.709 54.840 -0.912 0.000 0.818 63 L CB 0.912 42.556 42.059 -0.692 0.000 1.259 63 L HN 0.252 nan 8.230 nan 0.000 0.418 64 Y N 4.482 124.448 120.300 -0.556 0.000 2.446 64 Y HA 0.610 5.160 4.550 -0.000 0.000 0.345 64 Y C -0.580 175.219 175.900 -0.168 0.000 0.984 64 Y CA -1.056 56.778 58.100 -0.444 0.000 1.058 64 Y CB 1.763 39.750 38.460 -0.787 0.000 1.220 64 Y HN 0.470 nan 8.280 nan 0.000 0.455 65 L N 2.951 124.284 121.223 0.184 0.000 2.262 65 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 65 L C 0.552 177.571 176.870 0.248 0.000 1.035 65 L CA 0.261 55.230 54.840 0.215 0.000 0.820 65 L CB 0.839 43.032 42.059 0.224 0.000 1.204 65 L HN 0.916 nan 8.230 nan 0.000 0.424 66 T N 0.361 115.069 114.554 0.257 0.000 3.058 66 T HA 0.186 4.536 4.350 -0.000 0.000 0.278 66 T C 0.849 175.630 174.700 0.136 0.000 0.974 66 T CA -0.404 61.824 62.100 0.213 0.000 0.893 66 T CB -0.167 68.851 68.868 0.250 0.000 1.138 66 T HN 0.502 nan 8.240 nan 0.000 0.529 67 R N 1.367 121.949 120.500 0.137 0.000 2.486 67 R HA 0.339 4.679 4.340 -0.000 0.000 0.303 67 R C 1.459 177.804 176.300 0.075 0.000 0.958 67 R CA 1.768 57.923 56.100 0.092 0.000 1.077 67 R CB -0.629 29.728 30.300 0.095 0.000 0.921 67 R HN 0.577 nan 8.270 nan 0.000 0.406 68 G N 3.200 112.030 108.800 0.048 0.000 2.213 68 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 68 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 68 G C 0.427 175.347 174.900 0.034 0.000 0.991 68 G CA 0.180 45.304 45.100 0.041 0.000 0.629 68 G HN 0.572 nan 8.290 nan 0.000 0.517 69 L N -0.410 120.837 121.223 0.039 0.000 2.781 69 L HA 0.405 4.745 4.340 -0.000 0.000 0.245 69 L C 0.336 177.205 176.870 -0.002 0.000 1.118 69 L CA 0.214 55.069 54.840 0.026 0.000 0.918 69 L CB 0.401 42.492 42.059 0.054 0.000 1.246 69 L HN 0.061 nan 8.230 nan 0.000 0.526 70 E N -0.936 119.259 120.200 -0.008 0.000 2.312 70 E HA 0.305 4.654 4.350 -0.000 0.000 0.267 70 E C 0.253 176.811 176.600 -0.069 0.000 0.894 70 E CA -0.207 56.166 56.400 -0.045 0.000 0.773 70 E CB 2.149 31.819 29.700 -0.051 0.000 1.241 70 E HN -0.191 nan 8.360 nan 0.000 0.432 71 T N 0.807 115.305 114.554 -0.094 0.000 2.851 71 T HA -0.029 4.321 4.350 -0.000 0.000 0.262 71 T C 0.665 175.233 174.700 -0.221 0.000 1.043 71 T CA 0.992 63.017 62.100 -0.125 0.000 1.140 71 T CB -0.035 68.772 68.868 -0.102 0.000 0.872 71 T HN 0.349 nan 8.240 nan 0.000 0.446 72 N N 1.630 120.188 118.700 -0.236 0.000 2.538 72 N HA 0.293 5.032 4.740 -0.000 0.000 0.291 72 N C -0.999 174.326 175.510 -0.309 0.000 1.323 72 N CA -0.389 52.417 53.050 -0.406 0.000 0.934 72 N CB 0.601 38.919 38.487 -0.282 0.000 1.255 72 N HN 0.263 nan 8.380 nan 0.000 0.509 73 S N -1.830 113.736 115.700 -0.224 0.000 2.567 73 S HA 0.333 4.802 4.470 -0.000 0.000 0.270 73 S C -0.726 173.840 174.600 -0.057 0.000 1.152 73 S CA -0.875 57.239 58.200 -0.144 0.000 0.835 73 S CB 2.065 65.223 63.200 -0.070 0.000 1.115 73 S HN -0.110 nan 8.310 nan 0.000 0.459 74 D N -0.044 120.348 120.400 -0.013 0.000 2.449 74 D HA 0.375 5.015 4.640 -0.000 0.000 0.210 74 D C -0.162 176.350 176.300 0.352 0.000 1.094 74 D CA 0.756 54.849 54.000 0.156 0.000 0.846 74 D CB 0.570 41.491 40.800 0.201 0.000 1.003 74 D HN 0.594 nan 8.370 nan 0.000 0.504 75 F N -0.088 119.958 119.950 0.160 0.000 2.843 75 F HA 0.453 4.980 4.527 -0.000 0.000 0.323 75 F C -2.123 173.876 175.800 0.332 0.000 1.142 75 F CA -1.846 56.255 58.000 0.169 0.000 0.925 75 F CB 0.429 39.443 39.000 0.022 0.000 1.277 75 F HN -0.220 nan 8.300 nan 0.000 0.446 76 F N 0.191 120.346 119.950 0.343 0.000 2.631 76 F HA 0.865 5.392 4.527 -0.000 0.000 0.308 76 F C -2.243 173.675 175.800 0.197 0.000 1.097 76 F CA -2.011 56.161 58.000 0.286 0.000 0.952 76 F CB 1.332 40.462 39.000 0.217 0.000 1.307 76 F HN 0.493 nan 8.300 nan 0.000 0.450 77 F N 2.015 122.179 119.950 0.357 0.000 2.425 77 F HA 0.629 5.156 4.527 -0.000 0.000 0.331 77 F C 0.238 176.117 175.800 0.133 0.000 1.085 77 F CA -0.562 57.505 58.000 0.111 0.000 1.028 77 F CB 1.770 40.825 39.000 0.092 0.000 1.177 77 F HN 0.626 nan 8.300 nan 0.000 0.487 78 R N 4.453 125.035 120.500 0.136 0.000 2.388 78 R HA 0.479 4.819 4.340 -0.000 0.000 0.314 78 R C -1.659 174.494 176.300 -0.244 0.000 0.959 78 R CA -0.538 55.444 56.100 -0.198 0.000 0.851 78 R CB 0.447 30.625 30.300 -0.203 0.000 1.168 78 R HN 0.484 nan 8.270 nan 0.000 0.472 79 I N 3.573 123.961 120.570 -0.303 0.000 2.336 79 I HA 0.290 4.459 4.170 -0.000 0.000 0.292 79 I C -0.213 175.738 176.117 -0.275 0.000 0.991 79 I CA -0.857 60.266 61.300 -0.294 0.000 1.227 79 I CB 1.226 39.069 38.000 -0.260 0.000 1.366 79 I HN 0.612 nan 8.210 nan 0.000 0.466 80 N N 3.878 122.441 118.700 -0.228 0.000 2.456 80 N HA 0.815 5.555 4.740 -0.000 0.000 0.296 80 N C -0.730 174.691 175.510 -0.148 0.000 1.102 80 N CA -0.435 52.526 53.050 -0.148 0.000 0.924 80 N CB 2.219 40.619 38.487 -0.144 0.000 1.186 80 N HN 0.819 nan 8.380 nan 0.000 0.492 81 A N 0.707 123.475 122.820 -0.087 0.000 2.577 81 A HA 0.323 4.643 4.320 -0.000 0.000 0.297 81 A C -1.178 176.427 177.584 0.035 0.000 1.060 81 A CA -0.594 51.414 52.037 -0.050 0.000 0.697 81 A CB 0.301 19.329 19.000 0.046 0.000 1.281 81 A HN 0.728 nan 8.150 nan 0.000 0.402 82 Y N 0.278 120.672 120.300 0.156 0.000 2.561 82 Y HA 0.182 4.732 4.550 -0.000 0.000 0.291 82 Y C 0.496 176.582 175.900 0.310 0.000 1.141 82 Y CA 1.061 59.261 58.100 0.166 0.000 1.303 82 Y CB 0.513 39.022 38.460 0.082 0.000 1.015 82 Y HN 0.643 nan 8.280 nan 0.000 0.547 83 D N -1.260 119.386 120.400 0.410 0.000 2.736 83 D HA 0.169 4.808 4.640 -0.000 0.000 0.243 83 D C 0.391 176.724 176.300 0.055 0.000 1.304 83 D CA -0.359 53.800 54.000 0.264 0.000 0.934 83 D CB 1.542 42.444 40.800 0.172 0.000 1.382 83 D HN -0.077 nan 8.370 nan 0.000 0.571 84 L N 4.231 125.264 121.223 -0.317 0.000 2.017 84 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 84 L C 2.063 178.822 176.870 -0.186 0.000 1.073 84 L CA 2.503 57.059 54.840 -0.473 0.000 0.745 84 L CB -0.617 40.902 42.059 -0.900 0.000 0.894 84 L HN 0.559 nan 8.230 nan 0.000 0.432 85 A N -0.361 122.379 122.820 -0.133 0.000 1.896 85 A HA -0.354 3.966 4.320 -0.000 0.000 0.220 85 A C 2.334 179.919 177.584 0.002 0.000 1.206 85 A CA 2.574 54.581 52.037 -0.050 0.000 0.647 85 A CB -0.750 18.236 19.000 -0.024 0.000 0.828 85 A HN 0.552 nan 8.150 nan 0.000 0.455 86 K N -0.631 119.787 120.400 0.030 0.000 2.113 86 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 86 K C 2.248 178.901 176.600 0.088 0.000 1.047 86 K CA 1.194 57.531 56.287 0.084 0.000 0.928 86 K CB -0.351 32.209 32.500 0.101 0.000 0.716 86 K HN 0.514 nan 8.250 nan 0.000 0.446 87 A N 1.232 124.070 122.820 0.030 0.000 1.930 87 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 87 A C 2.143 179.752 177.584 0.043 0.000 1.175 87 A CA 1.426 53.468 52.037 0.008 0.000 0.627 87 A CB -0.478 18.504 19.000 -0.031 0.000 0.815 87 A HN 0.380 nan 8.150 nan 0.000 0.443 88 Q N -0.532 119.280 119.800 0.020 0.000 2.061 88 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 88 Q C 1.997 178.024 176.000 0.044 0.000 0.984 88 Q CA 2.319 58.137 55.803 0.024 0.000 0.846 88 Q CB -0.386 28.353 28.738 0.001 0.000 0.902 88 Q HN 0.577 nan 8.270 nan 0.000 0.421 89 T N 0.656 115.249 114.554 0.065 0.000 2.720 89 T HA -0.188 4.161 4.350 -0.000 0.000 0.268 89 T C 1.285 176.005 174.700 0.033 0.000 1.037 89 T CA 1.509 63.660 62.100 0.085 0.000 1.144 89 T CB -0.492 68.470 68.868 0.157 0.000 0.864 89 T HN 0.422 nan 8.240 nan 0.000 0.444 90 F N 1.264 121.097 119.950 -0.195 0.000 2.113 90 F HA -0.082 4.444 4.527 -0.000 0.000 0.297 90 F C 2.211 177.849 175.800 -0.270 0.000 1.103 90 F CA 1.133 58.832 58.000 -0.502 0.000 1.248 90 F CB -0.245 38.393 39.000 -0.604 0.000 0.999 90 F HN -0.042 nan 8.300 nan 0.000 0.475 91 M N 0.359 119.984 119.600 0.041 0.000 2.117 91 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 91 M C 2.338 178.639 176.300 0.001 0.000 1.065 91 M CA 1.548 56.859 55.300 0.018 0.000 1.114 91 M CB -1.376 31.287 32.600 0.104 0.000 1.361 91 M HN 0.156 nan 8.290 nan 0.000 0.408 92 R N -0.090 120.404 120.500 -0.010 0.000 2.105 92 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 92 R C 2.021 178.278 176.300 -0.071 0.000 1.135 92 R CA 1.435 57.531 56.100 -0.007 0.000 0.967 92 R CB -0.039 30.262 30.300 0.001 0.000 0.861 92 R HN 0.464 nan 8.270 nan 0.000 0.442 93 E N -0.989 119.118 120.200 -0.155 0.000 2.299 93 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 93 E C 1.431 177.852 176.600 -0.298 0.000 0.998 93 E CA 0.368 56.646 56.400 -0.204 0.000 0.851 93 E CB 0.030 29.620 29.700 -0.183 0.000 0.795 93 E HN 0.253 nan 8.360 nan 0.000 0.492 94 F N 1.909 121.518 119.950 -0.570 0.000 2.102 94 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 94 F C 1.833 177.455 175.800 -0.298 0.000 1.105 94 F CA 1.430 59.117 58.000 -0.521 0.000 1.239 94 F CB 0.082 38.678 39.000 -0.673 0.000 0.991 94 F HN -0.231 nan 8.300 nan 0.000 0.474 95 R N -0.117 120.206 120.500 -0.294 0.000 2.346 95 R HA 0.006 4.346 4.340 -0.000 0.000 0.199 95 R C 1.581 177.729 176.300 -0.253 0.000 1.015 95 R CA 0.710 56.632 56.100 -0.295 0.000 1.058 95 R CB -0.374 29.930 30.300 0.006 0.000 0.921 95 R HN 0.244 nan 8.270 nan 0.000 0.475 96 S N -0.837 114.701 115.700 -0.270 0.000 2.505 96 S HA 0.003 4.473 4.470 -0.000 0.000 0.216 96 S C 0.856 175.321 174.600 -0.225 0.000 1.018 96 S CA -0.053 58.032 58.200 -0.192 0.000 0.911 96 S CB 0.681 63.802 63.200 -0.132 0.000 0.818 96 S HN 0.243 nan 8.310 nan 0.000 0.497 97 T N 1.866 116.209 114.554 -0.351 0.000 2.795 97 T HA 0.044 4.394 4.350 -0.000 0.000 0.314 97 T C 1.535 176.069 174.700 -0.276 0.000 1.069 97 T CA 0.497 62.404 62.100 -0.322 0.000 1.071 97 T CB 0.580 69.188 68.868 -0.433 0.000 0.988 97 T HN 0.228 nan 8.240 nan 0.000 0.543 98 T N 2.495 116.960 114.554 -0.148 0.000 2.665 98 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 98 T C 2.024 176.734 174.700 0.018 0.000 1.035 98 T CA 1.870 63.949 62.100 -0.034 0.000 1.151 98 T CB -0.340 68.549 68.868 0.035 0.000 0.862 98 T HN 0.569 nan 8.240 nan 0.000 0.438 99 V N 1.167 121.035 119.914 -0.077 0.000 2.548 99 V HA 0.060 4.180 4.120 -0.000 0.000 0.249 99 V C 2.888 178.767 176.094 -0.358 0.000 1.055 99 V CA 1.516 63.708 62.300 -0.180 0.000 1.065 99 V CB -1.495 30.136 31.823 -0.320 0.000 0.681 99 V HN 0.554 nan 8.190 nan 0.000 0.462 100 G N -0.071 108.301 108.800 -0.713 0.000 2.448 100 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 100 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 100 G C 1.665 176.363 174.900 -0.338 0.000 1.127 100 G CA 0.628 45.215 45.100 -0.855 0.000 0.766 100 G HN 0.485 nan 8.290 nan 0.000 0.552 101 K N -0.107 120.167 120.400 -0.211 0.000 2.155 101 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 101 K C 1.266 177.879 176.600 0.021 0.000 1.052 101 K CA 0.901 57.148 56.287 -0.067 0.000 0.948 101 K CB 0.016 32.492 32.500 -0.040 0.000 0.728 101 K HN 0.199 nan 8.250 nan 0.000 0.448 102 N N -0.246 118.492 118.700 0.064 0.000 2.251 102 N HA 0.129 4.869 4.740 -0.000 0.000 0.217 102 N C -1.081 174.497 175.510 0.114 0.000 1.124 102 N CA -0.181 52.967 53.050 0.163 0.000 0.843 102 N CB 1.286 40.028 38.487 0.424 0.000 1.024 102 N HN 0.085 nan 8.380 nan 0.000 0.501 103 A N -0.485 122.391 122.820 0.093 0.000 2.515 103 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 103 A C -1.497 176.247 177.584 0.266 0.000 1.094 103 A CA -0.758 51.387 52.037 0.179 0.000 0.718 103 A CB 1.530 20.682 19.000 0.253 0.000 1.307 103 A HN -0.028 nan 8.150 nan 0.000 0.408 104 D N 0.434 121.038 120.400 0.341 0.000 2.252 104 D HA 0.476 5.116 4.640 -0.000 0.000 0.245 104 D C -0.194 176.343 176.300 0.395 0.000 1.009 104 D CA -0.146 54.050 54.000 0.325 0.000 0.870 104 D CB 2.014 42.947 40.800 0.221 0.000 1.251 104 D HN 0.232 nan 8.370 nan 0.000 0.460 105 V N 2.186 122.223 119.914 0.205 0.000 2.655 105 V HA 0.017 4.137 4.120 -0.000 0.000 0.300 105 V C 0.618 176.618 176.094 -0.156 0.000 1.044 105 V CA 0.563 62.803 62.300 -0.101 0.000 1.095 105 V CB 0.336 32.052 31.823 -0.178 0.000 0.952 105 V HN 0.553 nan 8.190 nan 0.000 0.485 106 F N 0.707 120.549 119.950 -0.179 0.000 2.817 106 F HA 0.409 4.935 4.527 -0.000 0.000 0.333 106 F C 0.816 176.539 175.800 -0.129 0.000 1.085 106 F CA 0.075 58.003 58.000 -0.120 0.000 1.170 106 F CB 0.905 39.845 39.000 -0.100 0.000 1.066 106 F HN 0.416 nan 8.300 nan 0.000 0.564 107 E N 0.330 120.501 120.200 -0.049 0.000 2.883 107 E HA 0.173 4.523 4.350 -0.000 0.000 0.355 107 E C -1.360 175.186 176.600 -0.091 0.000 0.939 107 E CA 0.034 56.393 56.400 -0.068 0.000 0.783 107 E CB 1.580 31.248 29.700 -0.053 0.000 1.361 107 E HN -0.183 nan 8.360 nan 0.000 0.413 108 T N 3.671 118.185 114.554 -0.068 0.000 2.786 108 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 108 T C 0.059 174.764 174.700 0.008 0.000 0.992 108 T CA -0.429 61.652 62.100 -0.031 0.000 0.954 108 T CB 0.700 69.541 68.868 -0.045 0.000 0.934 108 T HN 0.190 nan 8.240 nan 0.000 0.440 109 L N 3.406 124.669 121.223 0.066 0.000 2.333 109 L HA 0.690 5.030 4.340 -0.000 0.000 0.280 109 L C -0.592 176.363 176.870 0.141 0.000 1.004 109 L CA -0.989 53.897 54.840 0.077 0.000 0.820 109 L CB 1.814 43.883 42.059 0.017 0.000 1.247 109 L HN 0.338 nan 8.230 nan 0.000 0.416 110 V N 2.222 122.197 119.914 0.103 0.000 2.448 110 V HA 0.905 5.025 4.120 -0.000 0.000 0.295 110 V C 0.300 176.492 176.094 0.163 0.000 1.025 110 V CA -0.315 62.058 62.300 0.122 0.000 0.859 110 V CB 1.547 33.414 31.823 0.075 0.000 0.988 110 V HN 0.890 nan 8.190 nan 0.000 0.431 111 G N 2.447 111.387 108.800 0.234 0.000 2.684 111 G HA2 0.655 4.615 3.960 -0.000 0.000 0.290 111 G HA3 0.655 4.615 3.960 -0.000 0.000 0.290 111 G C -1.992 173.166 174.900 0.429 0.000 1.425 111 G CA -0.583 44.702 45.100 0.307 0.000 0.822 111 G HN 0.652 nan 8.290 nan 0.000 0.482 112 V N -0.498 119.648 119.914 0.386 0.000 2.823 112 V HA 0.764 4.884 4.120 -0.000 0.000 0.312 112 V C 0.021 176.253 176.094 0.231 0.000 1.072 112 V CA -0.471 61.957 62.300 0.213 0.000 0.937 112 V CB 2.261 34.071 31.823 -0.023 0.000 1.013 112 V HN 0.853 nan 8.190 nan 0.000 0.430 113 T N 6.463 121.042 114.554 0.042 0.000 2.832 113 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 113 T C -0.391 174.299 174.700 -0.016 0.000 0.968 113 T CA -0.055 62.029 62.100 -0.026 0.000 1.107 113 T CB 0.378 69.146 68.868 -0.166 0.000 0.916 113 T HN 0.687 nan 8.240 nan 0.000 0.517 114 K N 2.994 123.411 120.400 0.030 0.000 2.400 114 K HA 0.568 4.888 4.320 -0.000 0.000 0.246 114 K C -2.459 174.114 176.600 -0.045 0.000 0.995 114 K CA -1.986 54.242 56.287 -0.097 0.000 0.840 114 K CB 1.178 33.447 32.500 -0.385 0.000 1.293 114 K HN 0.301 nan 8.250 nan 0.000 0.445 115 P HA 0.105 nan 4.420 nan 0.000 0.274 115 P C -0.735 176.556 177.300 -0.016 0.000 1.260 115 P CA -0.420 62.661 63.100 -0.031 0.000 0.793 115 P CB 0.406 32.081 31.700 -0.042 0.000 1.048 116 L N 1.929 123.157 121.223 0.008 0.000 2.410 116 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 116 L C 1.488 178.341 176.870 -0.028 0.000 1.144 116 L CA -0.006 54.854 54.840 0.032 0.000 0.863 116 L CB 0.072 42.164 42.059 0.054 0.000 1.140 116 L HN 0.351 nan 8.230 nan 0.000 0.463 117 N N 1.766 120.420 118.700 -0.077 0.000 2.368 117 N HA -0.058 4.682 4.740 -0.000 0.000 0.176 117 N C 0.847 176.124 175.510 -0.389 0.000 1.021 117 N CA 1.272 54.125 53.050 -0.328 0.000 0.888 117 N CB 0.334 38.482 38.487 -0.565 0.000 0.995 117 N HN 0.573 nan 8.380 nan 0.000 0.437 118 Y N -0.151 120.200 120.300 0.085 0.000 2.769 118 Y HA 0.345 4.894 4.550 -0.000 0.000 0.266 118 Y C 1.000 176.938 175.900 0.063 0.000 1.091 118 Y CA -0.289 57.854 58.100 0.072 0.000 1.272 118 Y CB 0.378 38.886 38.460 0.080 0.000 1.469 118 Y HN -0.163 nan 8.280 nan 0.000 0.475 119 I N 2.245 122.955 120.570 0.233 0.000 3.585 119 I HA 0.134 4.304 4.170 -0.000 0.000 0.325 119 I C 0.494 176.675 176.117 0.108 0.000 1.370 119 I CA -0.217 61.177 61.300 0.158 0.000 1.298 119 I CB -1.919 36.173 38.000 0.155 0.000 1.387 119 I HN 0.098 nan 8.210 nan 0.000 0.466 120 S N 0.102 115.854 115.700 0.088 0.000 2.632 120 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 120 S C 1.243 175.873 174.600 0.050 0.000 1.260 120 S CA -0.626 57.608 58.200 0.057 0.000 1.010 120 S CB 2.136 65.358 63.200 0.036 0.000 0.965 120 S HN 0.366 nan 8.310 nan 0.000 0.534 121 K N 0.627 121.050 120.400 0.039 0.000 2.173 121 K HA -0.209 4.110 4.320 -0.000 0.000 0.207 121 K C 1.051 177.669 176.600 0.031 0.000 1.046 121 K CA 2.274 58.581 56.287 0.034 0.000 0.929 121 K CB -0.204 32.311 32.500 0.026 0.000 0.720 121 K HN 0.702 nan 8.250 nan 0.000 0.453 122 D N -0.365 120.052 120.400 0.028 0.000 2.202 122 D HA -0.066 4.574 4.640 -0.000 0.000 0.214 122 D C 1.603 177.922 176.300 0.032 0.000 0.967 122 D CA 1.018 55.033 54.000 0.025 0.000 0.871 122 D CB 0.084 40.894 40.800 0.018 0.000 1.020 122 D HN 0.208 nan 8.370 nan 0.000 0.474 123 K N 0.177 120.601 120.400 0.041 0.000 2.296 123 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 123 K C 0.764 177.402 176.600 0.063 0.000 1.048 123 K CA 0.355 56.674 56.287 0.054 0.000 0.966 123 K CB 0.447 32.987 32.500 0.067 0.000 0.754 123 K HN -0.138 nan 8.250 nan 0.000 0.466 124 S N 0.362 116.100 115.700 0.063 0.000 2.564 124 S HA 0.208 4.678 4.470 -0.000 0.000 0.141 124 S C -2.361 172.272 174.600 0.054 0.000 1.474 124 S CA -1.268 56.970 58.200 0.063 0.000 1.236 124 S CB 0.527 63.777 63.200 0.084 0.000 1.481 124 S HN -0.122 nan 8.310 nan 0.000 0.397 125 P HA -0.039 nan 4.420 nan 0.000 0.216 125 P C 1.600 178.923 177.300 0.038 0.000 1.153 125 P CA 1.621 64.744 63.100 0.037 0.000 0.858 125 P CB -0.183 31.535 31.700 0.030 0.000 0.789 126 G N -0.259 108.563 108.800 0.037 0.000 2.408 126 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.215 126 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.215 126 G C 1.700 176.625 174.900 0.041 0.000 1.156 126 G CA 0.220 45.341 45.100 0.035 0.000 0.793 126 G HN 0.203 nan 8.290 nan 0.000 0.535 127 L N 0.569 121.822 121.223 0.049 0.000 2.093 127 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 127 L C 2.737 179.647 176.870 0.066 0.000 1.085 127 L CA 0.979 55.855 54.840 0.060 0.000 0.755 127 L CB -0.373 41.728 42.059 0.070 0.000 0.904 127 L HN 0.277 nan 8.230 nan 0.000 0.435 128 N N 0.575 119.314 118.700 0.064 0.000 2.120 128 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 128 N C 1.867 177.409 175.510 0.053 0.000 1.024 128 N CA 1.513 54.601 53.050 0.063 0.000 0.852 128 N CB 0.128 38.650 38.487 0.058 0.000 1.003 128 N HN 0.301 nan 8.380 nan 0.000 0.424 129 A N 0.722 123.569 122.820 0.045 0.000 1.869 129 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 129 A C 2.405 180.014 177.584 0.042 0.000 1.203 129 A CA 2.338 54.398 52.037 0.039 0.000 0.638 129 A CB -1.644 17.376 19.000 0.033 0.000 0.831 129 A HN 0.496 nan 8.150 nan 0.000 0.450 130 G N -0.511 108.315 108.800 0.043 0.000 2.440 130 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 130 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 130 G C 1.477 176.409 174.900 0.054 0.000 1.154 130 G CA 1.372 46.498 45.100 0.044 0.000 0.767 130 G HN 0.526 nan 8.290 nan 0.000 0.552 131 L N 1.833 123.094 121.223 0.064 0.000 1.943 131 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 131 L C 3.138 180.049 176.870 0.069 0.000 1.074 131 L CA 3.008 57.893 54.840 0.075 0.000 0.759 131 L CB -1.198 40.911 42.059 0.084 0.000 0.888 131 L HN 0.336 nan 8.230 nan 0.000 0.433 132 S N -1.115 114.622 115.700 0.061 0.000 2.423 132 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 132 S C 1.530 176.160 174.600 0.051 0.000 1.028 132 S CA 1.294 59.526 58.200 0.053 0.000 1.000 132 S CB -1.116 62.111 63.200 0.045 0.000 0.797 132 S HN 0.713 nan 8.310 nan 0.000 0.487 133 S N 0.619 116.349 115.700 0.049 0.000 2.484 133 S HA 0.758 5.228 4.470 -0.000 0.000 0.242 133 S C 0.084 174.715 174.600 0.050 0.000 1.158 133 S CA -0.332 57.895 58.200 0.045 0.000 1.162 133 S CB 0.052 63.273 63.200 0.036 0.000 0.850 133 S HN 0.743 nan 8.310 nan 0.000 0.477 134 A N 1.135 123.993 122.820 0.063 0.000 2.279 134 A HA 0.780 5.100 4.320 -0.000 0.000 0.303 134 A C 0.206 177.839 177.584 0.082 0.000 1.108 134 A CA -0.560 51.520 52.037 0.072 0.000 0.830 134 A CB 1.138 20.193 19.000 0.091 0.000 1.106 134 A HN 0.556 nan 8.150 nan 0.000 0.493 135 T N 0.264 114.869 114.554 0.084 0.000 3.011 135 T HA 0.437 4.787 4.350 -0.000 0.000 0.303 135 T C -1.256 173.515 174.700 0.119 0.000 0.997 135 T CA -0.302 61.859 62.100 0.101 0.000 1.007 135 T CB 0.291 69.200 68.868 0.069 0.000 1.017 135 T HN 0.563 nan 8.240 nan 0.000 0.443 136 Y N 4.053 124.385 120.300 0.054 0.000 2.511 136 Y HA 0.513 5.063 4.550 -0.000 0.000 0.332 136 Y C 0.083 176.010 175.900 0.045 0.000 1.177 136 Y CA 0.729 58.864 58.100 0.058 0.000 1.422 136 Y CB 0.554 39.054 38.460 0.067 0.000 1.271 136 Y HN 0.678 nan 8.280 nan 0.000 0.550 137 S N 3.235 118.612 115.700 -0.539 0.000 2.595 137 S HA 0.790 5.259 4.470 -0.000 0.000 0.281 137 S C -0.154 174.217 174.600 -0.382 0.000 1.117 137 S CA -0.367 57.654 58.200 -0.299 0.000 0.873 137 S CB 1.506 64.609 63.200 -0.162 0.000 1.108 137 S HN 1.403 nan 8.310 nan 0.000 0.477 138 G N 2.277 110.995 108.800 -0.137 0.000 2.632 138 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.224 138 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.224 138 G C -3.011 171.910 174.900 0.034 0.000 1.341 138 G CA -0.778 44.281 45.100 -0.067 0.000 0.880 138 G HN 0.683 nan 8.290 nan 0.000 0.566 139 P HA 0.517 nan 4.420 nan 0.000 0.271 139 P C 0.391 177.811 177.300 0.200 0.000 1.220 139 P CA 0.673 63.835 63.100 0.104 0.000 0.768 139 P CB 0.603 32.344 31.700 0.070 0.000 0.848 140 A N 6.450 129.368 122.820 0.164 0.000 2.587 140 A HA 0.169 4.489 4.320 -0.000 0.000 0.235 140 A C -1.645 175.988 177.584 0.082 0.000 1.044 140 A CA -0.715 51.400 52.037 0.131 0.000 0.754 140 A CB -1.316 17.711 19.000 0.045 0.000 0.968 140 A HN 0.492 nan 8.150 nan 0.000 0.509 141 P HA 0.121 nan 4.420 nan 0.000 0.267 141 P C -0.056 177.186 177.300 -0.096 0.000 1.209 141 P CA 0.119 63.228 63.100 0.016 0.000 0.763 141 P CB 0.611 32.268 31.700 -0.072 0.000 0.816 142 R N 1.888 122.278 120.500 -0.182 0.000 2.317 142 R HA 0.129 4.469 4.340 -0.000 0.000 0.208 142 R C -0.046 175.795 176.300 -0.764 0.000 0.914 142 R CA 0.519 56.299 56.100 -0.534 0.000 1.060 142 R CB -0.001 29.856 30.300 -0.739 0.000 1.015 142 R HN 0.551 nan 8.270 nan 0.000 0.498 143 Y N -1.925 118.322 120.300 -0.089 0.000 2.553 143 Y HA 0.421 4.971 4.550 -0.000 0.000 0.347 143 Y C -0.588 175.200 175.900 -0.186 0.000 1.019 143 Y CA -1.176 56.853 58.100 -0.119 0.000 1.032 143 Y CB 1.801 40.186 38.460 -0.126 0.000 1.284 143 Y HN -0.388 nan 8.280 nan 0.000 0.466 144 V N 4.814 124.698 119.914 -0.049 0.000 2.604 144 V HA 0.674 4.794 4.120 -0.000 0.000 0.305 144 V C -1.326 174.605 176.094 -0.271 0.000 1.043 144 V CA -0.729 61.406 62.300 -0.275 0.000 0.888 144 V CB 1.294 32.813 31.823 -0.507 0.000 0.995 144 V HN 0.599 nan 8.190 nan 0.000 0.429 145 I N 6.860 127.195 120.570 -0.392 0.000 2.498 145 I HA 0.530 4.700 4.170 -0.000 0.000 0.290 145 I C -0.551 175.454 176.117 -0.186 0.000 1.032 145 I CA -0.740 60.370 61.300 -0.317 0.000 1.073 145 I CB 1.615 39.302 38.000 -0.522 0.000 1.251 145 I HN 0.262 nan 8.210 nan 0.000 0.426 146 V N 7.043 126.833 119.914 -0.205 0.000 2.487 146 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 146 V C -0.152 175.823 176.094 -0.199 0.000 1.028 146 V CA -0.427 61.745 62.300 -0.212 0.000 0.860 146 V CB 2.457 34.045 31.823 -0.391 0.000 0.991 146 V HN 0.515 nan 8.190 nan 0.000 0.427 147 I N 7.404 127.911 120.570 -0.105 0.000 2.439 147 I HA 0.414 4.584 4.170 -0.000 0.000 0.285 147 I C -2.514 173.543 176.117 -0.101 0.000 1.021 147 I CA -1.907 59.311 61.300 -0.136 0.000 1.091 147 I CB 2.890 40.788 38.000 -0.169 0.000 1.242 147 I HN 0.436 nan 8.210 nan 0.000 0.439 148 P HA 0.224 nan 4.420 nan 0.000 0.282 148 P C -0.763 176.558 177.300 0.035 0.000 1.262 148 P CA -0.207 62.870 63.100 -0.040 0.000 0.773 148 P CB 1.328 32.990 31.700 -0.063 0.000 0.879 149 V N 4.337 124.341 119.914 0.150 0.000 2.581 149 V HA 0.531 4.651 4.120 -0.000 0.000 0.303 149 V C 0.211 176.487 176.094 0.303 0.000 1.041 149 V CA -0.492 61.947 62.300 0.232 0.000 0.907 149 V CB 1.877 33.875 31.823 0.292 0.000 0.994 149 V HN 0.494 nan 8.190 nan 0.000 0.442 150 K N 3.481 124.039 120.400 0.264 0.000 2.601 150 K HA 0.485 4.805 4.320 -0.000 0.000 0.249 150 K C -0.916 175.859 176.600 0.292 0.000 0.966 150 K CA -0.609 55.835 56.287 0.261 0.000 0.827 150 K CB 1.373 33.976 32.500 0.171 0.000 1.178 150 K HN 0.657 nan 8.250 nan 0.000 0.437 151 K N 2.256 122.838 120.400 0.304 0.000 2.098 151 K HA 0.192 4.512 4.320 -0.000 0.000 0.261 151 K C 0.127 176.870 176.600 0.238 0.000 0.987 151 K CA -0.968 55.388 56.287 0.115 0.000 0.916 151 K CB 0.728 32.979 32.500 -0.415 0.000 1.039 151 K HN 0.705 nan 8.250 nan 0.000 0.455 152 N N 0.532 119.363 118.700 0.219 0.000 2.317 152 N HA 0.038 4.778 4.740 -0.000 0.000 0.245 152 N C 0.691 176.412 175.510 0.352 0.000 1.294 152 N CA 0.066 53.282 53.050 0.276 0.000 0.924 152 N CB 0.226 38.849 38.487 0.226 0.000 1.186 152 N HN 0.529 nan 8.380 nan 0.000 0.495 153 A N -0.447 122.562 122.820 0.316 0.000 1.933 153 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 153 A C 1.890 179.610 177.584 0.226 0.000 1.175 153 A CA 1.197 53.423 52.037 0.314 0.000 0.628 153 A CB -0.793 18.328 19.000 0.203 0.000 0.814 153 A HN 0.740 nan 8.150 nan 0.000 0.444 154 E N -0.725 119.583 120.200 0.181 0.000 2.114 154 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 154 E C 1.790 178.350 176.600 -0.067 0.000 1.008 154 E CA 1.270 57.741 56.400 0.119 0.000 0.810 154 E CB -0.423 29.422 29.700 0.242 0.000 0.739 154 E HN 0.909 nan 8.360 nan 0.000 0.456 155 W N 0.080 121.169 121.300 -0.351 0.000 2.378 155 W HA -0.209 4.451 4.660 -0.000 0.000 0.313 155 W C 1.647 177.903 176.519 -0.437 0.000 1.197 155 W CA 1.048 57.926 57.345 -0.778 0.000 1.304 155 W CB -0.939 28.012 29.460 -0.849 0.000 1.148 155 W HN 0.101 nan 8.180 nan 0.000 0.494 156 W N 0.974 122.250 121.300 -0.040 0.000 2.465 156 W HA -0.154 4.506 4.660 -0.000 0.000 0.268 156 W C 1.950 178.368 176.519 -0.168 0.000 1.242 156 W CA 0.987 58.279 57.345 -0.088 0.000 1.248 156 W CB -0.800 28.724 29.460 0.105 0.000 1.118 156 W HN -0.056 nan 8.180 nan 0.000 0.587 157 N N -0.281 118.442 118.700 0.038 0.000 2.446 157 N HA 0.021 4.760 4.740 -0.000 0.000 0.179 157 N C 0.606 176.046 175.510 -0.116 0.000 1.054 157 N CA 0.482 53.524 53.050 -0.013 0.000 0.905 157 N CB -0.136 38.364 38.487 0.021 0.000 0.973 157 N HN -0.032 nan 8.380 nan 0.000 0.448 158 M N 0.813 120.249 119.600 -0.273 0.000 2.249 158 M HA 0.010 4.490 4.480 -0.000 0.000 0.340 158 M C 0.574 176.721 176.300 -0.256 0.000 1.166 158 M CA -0.096 55.013 55.300 -0.318 0.000 1.115 158 M CB 0.544 32.807 32.600 -0.562 0.000 1.606 158 M HN 0.125 nan 8.290 nan 0.000 0.448 159 S N 2.714 118.311 115.700 -0.172 0.000 2.568 159 S HA 0.131 4.601 4.470 -0.000 0.000 0.282 159 S C -2.013 172.513 174.600 -0.122 0.000 1.338 159 S CA -1.178 56.955 58.200 -0.111 0.000 1.045 159 S CB 0.257 63.413 63.200 -0.073 0.000 0.873 159 S HN 0.481 nan 8.310 nan 0.000 0.516 160 P HA -0.099 nan 4.420 nan 0.000 0.220 160 P C 0.835 178.155 177.300 0.034 0.000 1.144 160 P CA 1.173 64.287 63.100 0.023 0.000 0.800 160 P CB 0.047 31.771 31.700 0.041 0.000 0.772 161 E N -0.087 120.104 120.200 -0.016 0.000 2.016 161 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 161 E C 1.978 178.544 176.600 -0.057 0.000 0.985 161 E CA 1.100 57.492 56.400 -0.013 0.000 0.802 161 E CB -0.863 28.826 29.700 -0.017 0.000 0.762 161 E HN 0.344 nan 8.360 nan 0.000 0.448 162 E N 0.499 120.635 120.200 -0.107 0.000 2.130 162 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 162 E C 2.140 178.593 176.600 -0.244 0.000 0.998 162 E CA 1.119 57.429 56.400 -0.151 0.000 0.806 162 E CB -0.123 29.472 29.700 -0.174 0.000 0.738 162 E HN 0.143 nan 8.360 nan 0.000 0.459 163 R N 0.179 120.457 120.500 -0.370 0.000 2.090 163 R HA -0.098 4.242 4.340 -0.000 0.000 0.228 163 R C 2.522 178.570 176.300 -0.420 0.000 1.110 163 R CA 0.753 56.500 56.100 -0.588 0.000 0.973 163 R CB -0.385 29.479 30.300 -0.727 0.000 0.869 163 R HN 0.127 nan 8.270 nan 0.000 0.440 164 L N 1.900 123.026 121.223 -0.162 0.000 2.042 164 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 164 L C 2.209 179.044 176.870 -0.059 0.000 1.076 164 L CA 1.886 56.708 54.840 -0.030 0.000 0.749 164 L CB -0.412 41.739 42.059 0.153 0.000 0.893 164 L HN 0.001 nan 8.230 nan 0.000 0.432 165 K N -0.795 119.574 120.400 -0.050 0.000 2.057 165 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 165 K C 1.841 178.434 176.600 -0.011 0.000 1.049 165 K CA 1.518 57.793 56.287 -0.019 0.000 0.931 165 K CB -0.032 32.458 32.500 -0.016 0.000 0.714 165 K HN 0.405 nan 8.250 nan 0.000 0.440 166 E N 0.119 120.309 120.200 -0.018 0.000 2.208 166 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 166 E C 1.862 178.478 176.600 0.028 0.000 0.988 166 E CA 0.716 57.148 56.400 0.054 0.000 0.828 166 E CB -0.000 29.816 29.700 0.194 0.000 0.763 166 E HN 0.340 nan 8.360 nan 0.000 0.478 167 M N 0.272 119.823 119.600 -0.081 0.000 2.349 167 M HA 0.005 4.485 4.480 -0.000 0.000 0.266 167 M C 1.729 178.056 176.300 0.045 0.000 1.076 167 M CA 0.871 56.108 55.300 -0.106 0.000 1.126 167 M CB -0.535 31.825 32.600 -0.399 0.000 1.392 167 M HN 0.068 nan 8.290 nan 0.000 0.440 168 E N -0.281 119.942 120.200 0.038 0.000 2.150 168 E HA -0.102 4.247 4.350 -0.000 0.000 0.193 168 E C 2.060 178.702 176.600 0.070 0.000 0.985 168 E CA 0.884 57.324 56.400 0.067 0.000 0.814 168 E CB 0.126 29.856 29.700 0.051 0.000 0.752 168 E HN 0.214 nan 8.360 nan 0.000 0.466 169 V N 0.489 120.440 119.914 0.062 0.000 2.515 169 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 169 V C 2.126 178.265 176.094 0.075 0.000 1.058 169 V CA 2.015 64.349 62.300 0.055 0.000 1.064 169 V CB -0.538 31.309 31.823 0.040 0.000 0.675 169 V HN 0.339 nan 8.190 nan 0.000 0.461 170 H N 0.761 119.827 119.070 -0.007 0.000 2.352 170 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 170 H C 2.257 177.602 175.328 0.028 0.000 1.097 170 H CA 2.330 58.377 56.048 -0.002 0.000 1.311 170 H CB -0.024 29.725 29.762 -0.021 0.000 1.377 170 H HN 0.392 nan 8.280 nan 0.000 0.504 171 T N -1.104 113.528 114.554 0.130 0.000 2.978 171 T HA -0.071 4.279 4.350 -0.000 0.000 0.262 171 T C 1.899 176.628 174.700 0.048 0.000 1.063 171 T CA 1.283 63.442 62.100 0.098 0.000 1.140 171 T CB -0.228 68.725 68.868 0.142 0.000 0.886 171 T HN 0.412 nan 8.240 nan 0.000 0.470 172 T N 2.726 117.305 114.554 0.042 0.000 2.674 172 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 172 T C -0.290 174.430 174.700 0.033 0.000 1.039 172 T CA 1.164 63.285 62.100 0.036 0.000 1.150 172 T CB -1.119 67.767 68.868 0.030 0.000 0.864 172 T HN 0.410 nan 8.240 nan 0.000 0.427 173 P HA 0.030 nan 4.420 nan 0.000 0.231 173 P C 1.445 178.822 177.300 0.128 0.000 1.168 173 P CA 1.057 64.192 63.100 0.058 0.000 0.779 173 P CB -0.327 31.393 31.700 0.035 0.000 0.844 174 T N -2.740 111.851 114.554 0.061 0.000 3.014 174 T HA 0.053 4.403 4.350 -0.000 0.000 0.263 174 T C 2.014 176.821 174.700 0.177 0.000 1.078 174 T CA 0.178 62.341 62.100 0.104 0.000 1.135 174 T CB -1.110 67.711 68.868 -0.078 0.000 0.895 174 T HN -0.038 nan 8.240 nan 0.000 0.480 175 L N 1.502 122.790 121.223 0.110 0.000 1.978 175 L HA -0.177 4.163 4.340 -0.000 0.000 0.218 175 L C 3.320 180.236 176.870 0.077 0.000 1.075 175 L CA 1.712 56.609 54.840 0.095 0.000 0.767 175 L CB -0.987 41.109 42.059 0.062 0.000 0.890 175 L HN 0.392 nan 8.230 nan 0.000 0.434 176 A N -0.794 122.036 122.820 0.017 0.000 2.009 176 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 176 A C 1.894 179.377 177.584 -0.168 0.000 1.175 176 A CA 1.962 53.928 52.037 -0.119 0.000 0.651 176 A CB -1.040 17.811 19.000 -0.249 0.000 0.815 176 A HN 0.540 nan 8.150 nan 0.000 0.459 177 Y N -0.584 119.729 120.300 0.022 0.000 2.529 177 Y HA 0.188 4.738 4.550 -0.000 0.000 0.290 177 Y C 1.706 177.661 175.900 0.092 0.000 1.177 177 Y CA 0.210 58.336 58.100 0.044 0.000 1.305 177 Y CB -0.207 38.273 38.460 0.034 0.000 1.047 177 Y HN 0.199 nan 8.280 nan 0.000 0.522 178 L N -0.281 121.056 121.223 0.190 0.000 2.465 178 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 178 L C 2.026 178.992 176.870 0.160 0.000 1.145 178 L CA 0.529 55.487 54.840 0.196 0.000 0.834 178 L CB -0.350 41.804 42.059 0.158 0.000 0.944 178 L HN 0.264 nan 8.230 nan 0.000 0.451 179 V N -4.574 115.374 119.914 0.056 0.000 3.306 179 V HA 0.055 4.175 4.120 -0.000 0.000 0.264 179 V C 1.500 177.463 176.094 -0.219 0.000 1.149 179 V CA 1.199 63.458 62.300 -0.070 0.000 1.143 179 V CB -0.290 31.475 31.823 -0.096 0.000 0.767 179 V HN 0.371 nan 8.190 nan 0.000 0.476 180 N N -0.462 118.238 118.700 -0.001 0.000 2.297 180 N HA 0.289 5.029 4.740 -0.000 0.000 0.208 180 N C -0.240 175.502 175.510 0.386 0.000 1.176 180 N CA 0.562 53.651 53.050 0.065 0.000 0.882 180 N CB 1.841 40.427 38.487 0.165 0.000 1.134 180 N HN 0.409 nan 8.380 nan 0.000 0.489 181 V N 1.233 121.434 119.914 0.479 0.000 2.711 181 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 181 V C -0.797 175.543 176.094 0.410 0.000 1.097 181 V CA -0.958 61.617 62.300 0.457 0.000 0.906 181 V CB 2.542 34.632 31.823 0.445 0.000 1.015 181 V HN -0.109 nan 8.190 nan 0.000 0.427 182 K N 4.123 124.685 120.400 0.269 0.000 2.164 182 K HA 0.803 5.123 4.320 -0.000 0.000 0.258 182 K C -0.404 176.292 176.600 0.161 0.000 0.951 182 K CA -0.822 55.566 56.287 0.168 0.000 0.844 182 K CB 2.095 34.600 32.500 0.009 0.000 1.099 182 K HN 0.814 nan 8.250 nan 0.000 0.435 183 R N 1.026 121.593 120.500 0.112 0.000 2.750 183 R HA 0.553 4.893 4.340 -0.000 0.000 0.281 183 R C -1.189 175.101 176.300 -0.017 0.000 0.972 183 R CA -1.167 54.894 56.100 -0.066 0.000 0.912 183 R CB 1.882 32.176 30.300 -0.009 0.000 1.187 183 R HN 0.411 nan 8.270 nan 0.000 0.464 184 K N 1.982 122.349 120.400 -0.055 0.000 2.498 184 K HA 0.429 4.749 4.320 -0.000 0.000 0.254 184 K C -1.958 174.643 176.600 0.003 0.000 0.933 184 K CA -1.026 55.265 56.287 0.006 0.000 0.806 184 K CB 2.131 34.671 32.500 0.066 0.000 1.301 184 K HN 0.528 nan 8.250 nan 0.000 0.432 185 L N 4.305 125.496 121.223 -0.053 0.000 2.343 185 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 185 L C -1.925 174.924 176.870 -0.035 0.000 0.996 185 L CA -0.185 54.656 54.840 0.001 0.000 0.831 185 L CB 0.880 42.908 42.059 -0.050 0.000 1.232 185 L HN 0.590 nan 8.230 nan 0.000 0.413 186 Y N 2.903 123.236 120.300 0.055 0.000 2.420 186 Y HA 0.555 5.105 4.550 -0.000 0.000 0.334 186 Y C -0.280 175.663 175.900 0.072 0.000 1.094 186 Y CA -0.703 57.476 58.100 0.131 0.000 1.126 186 Y CB 1.371 39.959 38.460 0.213 0.000 1.217 186 Y HN 0.561 nan 8.280 nan 0.000 0.462 187 H N -0.342 118.950 119.070 0.371 0.000 2.458 187 H HA 0.378 4.934 4.556 -0.000 0.000 0.330 187 H C -0.126 175.298 175.328 0.160 0.000 1.111 187 H CA -0.537 55.686 56.048 0.291 0.000 1.245 187 H CB 1.640 31.553 29.762 0.251 0.000 1.456 187 H HN 0.629 nan 8.280 nan 0.000 0.488 188 S N 0.581 116.348 115.700 0.112 0.000 2.687 188 S HA 0.020 4.490 4.470 -0.000 0.000 0.247 188 S C 0.190 174.783 174.600 -0.011 0.000 1.050 188 S CA -0.311 57.928 58.200 0.066 0.000 1.063 188 S CB 0.442 63.673 63.200 0.052 0.000 1.039 188 S HN 0.644 nan 8.310 nan 0.000 0.580 189 T N 3.074 117.571 114.554 -0.096 0.000 2.576 189 T HA 0.313 4.663 4.350 -0.000 0.000 0.251 189 T C 1.354 176.001 174.700 -0.088 0.000 1.050 189 T CA 1.165 63.180 62.100 -0.142 0.000 1.286 189 T CB -0.461 68.245 68.868 -0.271 0.000 1.028 189 T HN 0.646 nan 8.240 nan 0.000 0.509 190 G N 2.561 111.325 108.800 -0.060 0.000 2.213 190 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 190 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 190 G C 0.723 175.621 174.900 -0.004 0.000 0.991 190 G CA 0.138 45.216 45.100 -0.038 0.000 0.629 190 G HN 0.647 nan 8.290 nan 0.000 0.517 191 L N -0.469 120.764 121.223 0.018 0.000 2.408 191 L HA 0.463 4.803 4.340 -0.000 0.000 0.215 191 L C 0.949 177.838 176.870 0.030 0.000 1.081 191 L CA 0.671 55.536 54.840 0.042 0.000 0.840 191 L CB 0.195 42.313 42.059 0.098 0.000 1.002 191 L HN 0.250 nan 8.230 nan 0.000 0.468 192 D N -1.493 118.919 120.400 0.021 0.000 2.692 192 D HA 0.069 4.709 4.640 -0.000 0.000 0.303 192 D C -1.142 175.159 176.300 0.003 0.000 1.278 192 D CA -0.494 53.514 54.000 0.013 0.000 0.852 192 D CB 1.807 42.622 40.800 0.025 0.000 1.375 192 D HN -0.161 nan 8.370 nan 0.000 0.453 193 D N 1.054 121.456 120.400 0.004 0.000 2.982 193 D HA 0.154 4.794 4.640 -0.000 0.000 0.238 193 D C -0.167 176.140 176.300 0.011 0.000 1.168 193 D CA 0.770 54.774 54.000 0.007 0.000 0.947 193 D CB 0.020 40.824 40.800 0.006 0.000 1.147 193 D HN 0.137 nan 8.370 nan 0.000 0.450 194 T N -1.116 113.440 114.554 0.003 0.000 2.893 194 T HA 0.038 4.388 4.350 -0.000 0.000 0.337 194 T C -0.053 174.608 174.700 -0.066 0.000 1.587 194 T CA -0.634 61.469 62.100 0.005 0.000 1.066 194 T CB 1.584 70.462 68.868 0.016 0.000 1.414 194 T HN -0.237 nan 8.240 nan 0.000 0.488 195 D N 0.948 121.267 120.400 -0.136 0.000 2.234 195 D HA 0.216 4.856 4.640 -0.000 0.000 0.205 195 D C 0.014 175.666 176.300 -1.081 0.000 0.962 195 D CA 1.332 54.987 54.000 -0.575 0.000 0.855 195 D CB 0.173 40.672 40.800 -0.502 0.000 0.951 195 D HN 0.410 nan 8.370 nan 0.000 0.500 196 F N -0.679 119.356 119.950 0.142 0.000 2.654 196 F HA 0.436 4.963 4.527 -0.000 0.000 0.308 196 F C -0.521 175.300 175.800 0.035 0.000 1.108 196 F CA -1.031 57.014 58.000 0.075 0.000 0.957 196 F CB 1.457 40.485 39.000 0.046 0.000 1.309 196 F HN -0.387 nan 8.300 nan 0.000 0.446 197 I N 1.736 122.434 120.570 0.214 0.000 2.410 197 I HA 0.441 4.611 4.170 -0.000 0.000 0.286 197 I C -0.348 175.818 176.117 0.082 0.000 1.009 197 I CA -0.650 60.664 61.300 0.024 0.000 1.111 197 I CB 1.949 39.853 38.000 -0.158 0.000 1.262 197 I HN 0.673 nan 8.210 nan 0.000 0.443 198 T N 2.376 116.947 114.554 0.029 0.000 2.902 198 T HA 0.571 4.921 4.350 -0.000 0.000 0.283 198 T C -0.953 173.711 174.700 -0.059 0.000 1.009 198 T CA -0.622 61.490 62.100 0.021 0.000 1.051 198 T CB 1.899 70.871 68.868 0.173 0.000 0.999 198 T HN 0.457 nan 8.240 nan 0.000 0.474 199 Y N 1.665 121.710 120.300 -0.425 0.000 2.442 199 Y HA 0.651 5.201 4.550 -0.000 0.000 0.344 199 Y C -2.172 173.328 175.900 -0.667 0.000 0.976 199 Y CA -1.842 56.092 58.100 -0.277 0.000 1.040 199 Y CB 1.681 40.203 38.460 0.103 0.000 1.228 199 Y HN 0.754 nan 8.280 nan 0.000 0.451 200 F N 3.323 122.867 119.950 -0.677 0.000 2.581 200 F HA 0.488 5.015 4.527 -0.000 0.000 0.311 200 F C -0.755 174.638 175.800 -0.678 0.000 1.113 200 F CA -0.857 56.855 58.000 -0.480 0.000 0.935 200 F CB 2.243 41.032 39.000 -0.352 0.000 1.232 200 F HN 0.393 nan 8.300 nan 0.000 0.445 201 E N 1.077 121.160 120.200 -0.196 0.000 2.212 201 E HA 0.695 5.045 4.350 -0.000 0.000 0.268 201 E C -0.863 175.718 176.600 -0.031 0.000 0.902 201 E CA -0.849 55.457 56.400 -0.157 0.000 0.779 201 E CB 2.866 32.507 29.700 -0.100 0.000 1.172 201 E HN 0.557 nan 8.360 nan 0.000 0.409 202 T N 0.508 115.060 114.554 -0.005 0.000 2.762 202 T HA 0.178 4.528 4.350 -0.000 0.000 0.301 202 T C -0.869 173.962 174.700 0.218 0.000 1.299 202 T CA -0.340 61.848 62.100 0.146 0.000 1.005 202 T CB 1.766 70.701 68.868 0.112 0.000 1.377 202 T HN 0.455 nan 8.240 nan 0.000 0.504 203 D N -0.217 120.346 120.400 0.270 0.000 2.626 203 D HA 0.213 4.853 4.640 -0.000 0.000 0.274 203 D C -0.175 176.271 176.300 0.242 0.000 1.045 203 D CA 0.018 54.189 54.000 0.285 0.000 0.925 203 D CB 0.436 41.367 40.800 0.218 0.000 1.260 203 D HN 0.402 nan 8.370 nan 0.000 0.490 204 D N 1.011 121.513 120.400 0.169 0.000 2.435 204 D HA 0.069 4.709 4.640 -0.000 0.000 0.230 204 D C 1.368 177.718 176.300 0.082 0.000 1.215 204 D CA 0.029 54.096 54.000 0.113 0.000 0.947 204 D CB 0.433 41.298 40.800 0.108 0.000 1.048 204 D HN 0.197 nan 8.370 nan 0.000 0.512 205 L N 2.071 123.286 121.223 -0.013 0.000 2.141 205 L HA -0.127 4.212 4.340 -0.000 0.000 0.209 205 L C 2.203 179.067 176.870 -0.010 0.000 1.094 205 L CA 0.825 55.621 54.840 -0.074 0.000 0.763 205 L CB -0.403 41.498 42.059 -0.263 0.000 0.908 205 L HN 0.326 nan 8.230 nan 0.000 0.437 206 T N 0.200 114.751 114.554 -0.005 0.000 2.759 206 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 206 T C 2.054 176.775 174.700 0.036 0.000 1.042 206 T CA 1.373 63.477 62.100 0.006 0.000 1.140 206 T CB -0.220 68.654 68.868 0.010 0.000 0.864 206 T HN 0.456 nan 8.240 nan 0.000 0.455 207 A N 0.884 123.755 122.820 0.086 0.000 1.898 207 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 207 A C 2.011 179.637 177.584 0.071 0.000 1.181 207 A CA 1.148 53.280 52.037 0.159 0.000 0.620 207 A CB -0.949 18.186 19.000 0.226 0.000 0.819 207 A HN 0.449 nan 8.150 nan 0.000 0.442 208 F N 1.521 121.415 119.950 -0.093 0.000 2.134 208 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 208 F C 2.212 177.844 175.800 -0.281 0.000 1.097 208 F CA 1.815 59.684 58.000 -0.219 0.000 1.264 208 F CB -0.330 38.543 39.000 -0.213 0.000 1.001 208 F HN 0.407 nan 8.300 nan 0.000 0.479 209 N N 0.454 119.060 118.700 -0.155 0.000 2.061 209 N HA -0.282 4.458 4.740 -0.000 0.000 0.193 209 N C 1.617 176.966 175.510 -0.268 0.000 1.030 209 N CA 1.758 54.680 53.050 -0.213 0.000 0.856 209 N CB -0.454 37.972 38.487 -0.102 0.000 1.023 209 N HN 0.293 nan 8.380 nan 0.000 0.424 210 N N 1.068 119.645 118.700 -0.204 0.000 2.223 210 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 210 N C 1.794 177.057 175.510 -0.413 0.000 1.016 210 N CA 0.540 53.482 53.050 -0.180 0.000 0.863 210 N CB -0.400 38.097 38.487 0.017 0.000 0.983 210 N HN 0.356 nan 8.380 nan 0.000 0.429 211 L N 0.504 121.255 121.223 -0.786 0.000 2.007 211 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 211 L C 2.116 178.576 176.870 -0.683 0.000 1.073 211 L CA 1.458 55.645 54.840 -1.089 0.000 0.744 211 L CB -0.579 40.726 42.059 -1.258 0.000 0.898 211 L HN 0.006 nan 8.230 nan 0.000 0.435 212 M N -0.634 118.518 119.600 -0.747 0.000 2.144 212 M HA -0.242 4.238 4.480 -0.000 0.000 0.260 212 M C 2.414 178.610 176.300 -0.172 0.000 1.067 212 M CA 1.767 56.776 55.300 -0.485 0.000 1.095 212 M CB -1.047 31.162 32.600 -0.651 0.000 1.365 212 M HN 0.389 nan 8.290 nan 0.000 0.406 213 L N -0.655 120.443 121.223 -0.209 0.000 2.079 213 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 213 L C 2.468 179.289 176.870 -0.081 0.000 1.081 213 L CA 1.087 55.868 54.840 -0.098 0.000 0.752 213 L CB -0.488 41.509 42.059 -0.102 0.000 0.896 213 L HN 0.298 nan 8.230 nan 0.000 0.433 214 S N -0.341 115.278 115.700 -0.136 0.000 2.383 214 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 214 S C 1.761 176.312 174.600 -0.081 0.000 1.026 214 S CA 0.867 59.009 58.200 -0.097 0.000 0.981 214 S CB -0.113 63.023 63.200 -0.106 0.000 0.818 214 S HN 0.177 nan 8.310 nan 0.000 0.472 215 L N 1.422 122.598 121.223 -0.078 0.000 2.240 215 L HA 0.222 4.561 4.340 -0.000 0.000 0.211 215 L C 2.449 179.302 176.870 -0.028 0.000 1.106 215 L CA 0.898 55.728 54.840 -0.017 0.000 0.793 215 L CB -1.406 40.697 42.059 0.073 0.000 0.927 215 L HN 0.278 nan 8.230 nan 0.000 0.446 216 A N -1.257 121.565 122.820 0.004 0.000 1.972 216 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 216 A C 2.060 179.554 177.584 -0.151 0.000 1.169 216 A CA 1.214 53.167 52.037 -0.139 0.000 0.635 216 A CB -0.380 18.624 19.000 0.007 0.000 0.810 216 A HN 0.535 nan 8.150 nan 0.000 0.446 217 Q N -0.380 119.365 119.800 -0.092 0.000 2.444 217 Q HA 0.157 4.497 4.340 -0.000 0.000 0.206 217 Q C 0.178 176.124 176.000 -0.089 0.000 0.948 217 Q CA 0.340 56.093 55.803 -0.085 0.000 0.946 217 Q CB 0.043 28.747 28.738 -0.057 0.000 1.027 217 Q HN 0.661 nan 8.270 nan 0.000 0.513 218 V N -3.356 116.495 119.914 -0.104 0.000 2.919 218 V HA 0.301 4.421 4.120 -0.000 0.000 0.316 218 V C 0.890 176.906 176.094 -0.132 0.000 1.077 218 V CA -0.989 61.258 62.300 -0.088 0.000 0.977 218 V CB 1.973 33.768 31.823 -0.047 0.000 1.039 218 V HN -0.057 nan 8.190 nan 0.000 0.441 219 K N 0.654 120.995 120.400 -0.098 0.000 2.127 219 K HA -0.239 4.080 4.320 -0.000 0.000 0.208 219 K C 1.903 178.403 176.600 -0.167 0.000 1.047 219 K CA 2.341 58.552 56.287 -0.127 0.000 0.927 219 K CB -0.124 32.364 32.500 -0.019 0.000 0.716 219 K HN 0.957 nan 8.250 nan 0.000 0.450 220 E N 0.882 121.042 120.200 -0.068 0.000 2.070 220 E HA -0.306 4.044 4.350 -0.000 0.000 0.197 220 E C 1.817 178.090 176.600 -0.544 0.000 1.004 220 E CA 1.595 57.906 56.400 -0.148 0.000 0.805 220 E CB -0.310 29.262 29.700 -0.213 0.000 0.744 220 E HN 0.479 nan 8.360 nan 0.000 0.451 221 N N 0.364 118.741 118.700 -0.538 0.000 2.192 221 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 221 N C 1.689 176.808 175.510 -0.650 0.000 1.013 221 N CA 1.116 53.754 53.050 -0.687 0.000 0.863 221 N CB -0.010 38.145 38.487 -0.552 0.000 0.990 221 N HN 0.138 nan 8.380 nan 0.000 0.430 222 K N -0.461 119.577 120.400 -0.602 0.000 2.218 222 K HA -0.163 4.156 4.320 -0.000 0.000 0.205 222 K C 1.113 177.308 176.600 -0.675 0.000 1.046 222 K CA 1.265 57.160 56.287 -0.654 0.000 0.933 222 K CB -0.145 31.884 32.500 -0.783 0.000 0.728 222 K HN 0.320 nan 8.250 nan 0.000 0.454 223 F N -0.463 119.256 119.950 -0.384 0.000 2.749 223 F HA 0.055 4.582 4.527 -0.000 0.000 0.300 223 F C 0.686 176.318 175.800 -0.280 0.000 1.103 223 F CA -0.401 57.425 58.000 -0.290 0.000 1.342 223 F CB 0.150 38.983 39.000 -0.277 0.000 1.098 223 F HN -0.050 nan 8.300 nan 0.000 0.586 224 H N 0.829 119.810 119.070 -0.148 0.000 2.848 224 H HA 0.141 4.697 4.556 -0.000 0.000 0.317 224 H C 1.186 176.487 175.328 -0.045 0.000 1.046 224 H CA 0.060 56.026 56.048 -0.137 0.000 1.470 224 H CB 1.672 31.241 29.762 -0.321 0.000 1.483 224 H HN 0.090 nan 8.280 nan 0.000 0.548 225 V N 1.328 121.344 119.914 0.169 0.000 3.661 225 V HA 0.325 4.445 4.120 -0.000 0.000 0.271 225 V C 0.778 176.948 176.094 0.126 0.000 1.315 225 V CA 0.207 62.582 62.300 0.125 0.000 1.072 225 V CB 0.320 32.214 31.823 0.118 0.000 0.830 225 V HN 0.513 nan 8.190 nan 0.000 0.443 226 R N -0.534 120.057 120.500 0.151 0.000 2.533 226 R HA 0.383 4.723 4.340 -0.000 0.000 0.288 226 R C -2.462 173.941 176.300 0.172 0.000 1.039 226 R CA -0.450 55.731 56.100 0.134 0.000 0.909 226 R CB 1.995 32.354 30.300 0.099 0.000 1.195 226 R HN 0.351 nan 8.270 nan 0.000 0.438 227 W N 5.565 126.798 121.300 -0.112 0.000 1.504 227 W HA 0.402 5.062 4.660 -0.000 0.000 0.313 227 W C -0.318 176.121 176.519 -0.134 0.000 0.936 227 W CA 0.621 57.842 57.345 -0.207 0.000 1.471 227 W CB 0.548 29.832 29.460 -0.293 0.000 1.627 227 W HN 1.028 nan 8.180 nan 0.000 0.408 228 G N 0.650 109.379 108.800 -0.119 0.000 2.358 228 G HA2 0.111 4.071 3.960 -0.000 0.000 0.198 228 G HA3 0.111 4.071 3.960 -0.000 0.000 0.198 228 G C 0.246 175.094 174.900 -0.086 0.000 1.220 228 G CA -0.130 44.872 45.100 -0.163 0.000 1.187 228 G HN 0.777 nan 8.290 nan 0.000 0.544 229 S N 0.964 116.616 115.700 -0.080 0.000 3.667 229 S HA -0.090 4.380 4.470 -0.000 0.000 0.405 229 S C -2.078 172.488 174.600 -0.057 0.000 0.913 229 S CA 1.330 59.501 58.200 -0.049 0.000 1.288 229 S CB -1.194 61.999 63.200 -0.013 0.000 0.905 229 S HN 0.974 nan 8.310 nan 0.000 0.550 230 P HA 0.470 nan 4.420 nan 0.000 0.299 230 P C -0.528 176.676 177.300 -0.160 0.000 1.323 230 P CA -0.466 62.566 63.100 -0.114 0.000 0.896 230 P CB 1.038 32.666 31.700 -0.120 0.000 1.081 231 T N 2.106 116.562 114.554 -0.164 0.000 2.752 231 T HA 0.286 4.636 4.350 -0.000 0.000 0.295 231 T C 0.073 174.654 174.700 -0.198 0.000 0.923 231 T CA 0.437 62.419 62.100 -0.197 0.000 1.112 231 T CB -0.461 68.286 68.868 -0.201 0.000 0.884 231 T HN 0.282 nan 8.240 nan 0.000 0.525 232 T N 5.093 119.499 114.554 -0.246 0.000 2.788 232 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 232 T C -0.692 173.866 174.700 -0.237 0.000 1.009 232 T CA -0.647 61.280 62.100 -0.287 0.000 0.949 232 T CB 0.578 69.150 68.868 -0.494 0.000 0.946 232 T HN 0.327 nan 8.240 nan 0.000 0.453 233 L N 3.817 124.955 121.223 -0.141 0.000 2.342 233 L HA 0.871 5.211 4.340 -0.000 0.000 0.276 233 L C -0.053 176.839 176.870 0.037 0.000 0.997 233 L CA -0.058 54.729 54.840 -0.088 0.000 0.838 233 L CB 0.763 42.747 42.059 -0.124 0.000 1.224 233 L HN 0.681 nan 8.230 nan 0.000 0.416 234 G N 1.878 110.764 108.800 0.143 0.000 3.176 234 G HA2 0.586 4.546 3.960 -0.000 0.000 0.272 234 G HA3 0.586 4.546 3.960 -0.000 0.000 0.272 234 G C -1.280 173.748 174.900 0.213 0.000 1.349 234 G CA -0.552 44.690 45.100 0.237 0.000 0.953 234 G HN 0.470 nan 8.290 nan 0.000 0.559 235 T N 0.493 115.158 114.554 0.185 0.000 2.812 235 T HA 0.500 4.849 4.350 -0.000 0.000 0.282 235 T C -0.049 174.584 174.700 -0.111 0.000 0.990 235 T CA -0.270 61.846 62.100 0.027 0.000 0.960 235 T CB 0.447 69.370 68.868 0.091 0.000 0.948 235 T HN 0.327 nan 8.240 nan 0.000 0.438 236 I N 6.287 126.705 120.570 -0.253 0.000 2.471 236 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 236 I C 0.546 176.328 176.117 -0.559 0.000 1.079 236 I CA -0.136 61.060 61.300 -0.173 0.000 1.398 236 I CB 0.273 38.236 38.000 -0.061 0.000 1.403 236 I HN 0.525 nan 8.210 nan 0.000 0.530 237 H N 2.910 121.936 119.070 -0.073 0.000 3.008 237 H HA 0.283 4.839 4.556 -0.000 0.000 0.354 237 H C -0.542 174.697 175.328 -0.149 0.000 1.252 237 H CA -0.898 55.090 56.048 -0.100 0.000 1.117 237 H CB 1.905 31.615 29.762 -0.088 0.000 1.857 237 H HN 0.573 nan 8.280 nan 0.000 0.547 238 S N 1.743 117.461 115.700 0.030 0.000 2.562 238 S HA 0.029 4.499 4.470 -0.000 0.000 0.281 238 S C -1.570 172.985 174.600 -0.074 0.000 1.333 238 S CA -0.886 57.289 58.200 -0.042 0.000 1.052 238 S CB 1.185 64.374 63.200 -0.019 0.000 0.884 238 S HN 0.410 nan 8.310 nan 0.000 0.506 239 P HA -0.295 nan 4.420 nan 0.000 0.219 239 P C 1.320 178.569 177.300 -0.084 0.000 1.161 239 P CA 2.212 65.243 63.100 -0.116 0.000 0.909 239 P CB -0.125 31.551 31.700 -0.040 0.000 0.793 240 E N -0.040 120.134 120.200 -0.043 0.000 2.017 240 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 240 E C 1.892 178.458 176.600 -0.058 0.000 0.997 240 E CA 1.252 57.632 56.400 -0.033 0.000 0.804 240 E CB -1.288 28.404 29.700 -0.014 0.000 0.757 240 E HN 0.081 nan 8.360 nan 0.000 0.448 241 D N 0.636 120.999 120.400 -0.062 0.000 2.191 241 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 241 D C 2.072 178.278 176.300 -0.157 0.000 1.003 241 D CA 1.306 55.245 54.000 -0.101 0.000 0.867 241 D CB -0.229 40.513 40.800 -0.098 0.000 0.926 241 D HN 0.094 nan 8.370 nan 0.000 0.450 242 V N 0.936 120.765 119.914 -0.142 0.000 2.295 242 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 242 V C 2.413 178.420 176.094 -0.144 0.000 1.049 242 V CA 1.051 63.261 62.300 -0.151 0.000 1.024 242 V CB -0.259 31.469 31.823 -0.158 0.000 0.648 242 V HN 0.247 nan 8.190 nan 0.000 0.447 243 I N -0.336 120.150 120.570 -0.141 0.000 2.315 243 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 243 I C 2.450 178.558 176.117 -0.014 0.000 1.117 243 I CA 1.494 62.730 61.300 -0.107 0.000 1.404 243 I CB -1.027 36.926 38.000 -0.078 0.000 1.071 243 I HN 0.352 nan 8.210 nan 0.000 0.419 244 K N 1.338 121.723 120.400 -0.026 0.000 2.044 244 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 244 K C 2.183 178.779 176.600 -0.006 0.000 1.049 244 K CA 1.802 58.083 56.287 -0.009 0.000 0.927 244 K CB -0.243 32.236 32.500 -0.035 0.000 0.713 244 K HN 0.300 nan 8.250 nan 0.000 0.443 245 A N 0.951 123.740 122.820 -0.052 0.000 2.125 245 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 245 A C 1.927 179.525 177.584 0.022 0.000 1.156 245 A CA 1.124 53.135 52.037 -0.044 0.000 0.671 245 A CB -0.440 18.485 19.000 -0.125 0.000 0.794 245 A HN 0.187 nan 8.150 nan 0.000 0.459 246 L N -1.503 119.748 121.223 0.048 0.000 2.270 246 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 246 L C 2.978 180.049 176.870 0.336 0.000 1.104 246 L CA 0.571 55.486 54.840 0.124 0.000 0.804 246 L CB -0.565 41.490 42.059 -0.007 0.000 0.937 246 L HN 0.419 nan 8.230 nan 0.000 0.450 247 A N 0.981 123.970 122.820 0.281 0.000 1.859 247 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 247 A C 0.801 178.475 177.584 0.150 0.000 1.198 247 A CA 2.225 54.410 52.037 0.246 0.000 0.629 247 A CB -0.588 18.473 19.000 0.101 0.000 0.830 247 A HN 0.565 nan 8.150 nan 0.000 0.446 248 D N 0.000 120.460 120.400 0.100 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 248 D CA 0.000 54.038 54.000 0.063 0.000 0.868 248 D CB 0.000 40.812 40.800 0.019 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683