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 2zty_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPAFEFAVAM MKRNSSTVKT EYGEFTMLGI YDRWAVLPRH AKPGPTILMN DATA SEQUENCE DQEVGVLDAK ELVDKDGTNL ELTLLKLNRN EKFRDIRGFL AKEEVEVNEA DATA SEQUENCE VLAINTSKFP NMYIPVGQVT EYGFLNLGGT PTKRMLMYNF PTXXXXCGGV DATA SEQUENCE LMSTGKVLGI HVGGNGHQGF SAALLKHYFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.929 3.960 -0.052 0.000 0.244 1 G C 0.000 174.974 174.900 0.124 0.000 0.946 1 G CA 0.000 45.141 45.100 0.068 0.000 0.502 2 P HA 0.113 nan 4.420 nan 0.000 0.218 2 P C 2.156 179.540 177.300 0.139 0.000 1.149 2 P CA 2.054 65.211 63.100 0.096 0.000 0.817 2 P CB 0.055 31.790 31.700 0.058 0.000 0.785 3 A N -1.193 121.707 122.820 0.135 0.000 1.930 3 A HA -0.181 4.108 4.320 -0.052 0.000 0.217 3 A C 2.119 179.842 177.584 0.232 0.000 1.175 3 A CA 1.194 53.335 52.037 0.174 0.000 0.627 3 A CB -1.775 17.299 19.000 0.124 0.000 0.815 3 A HN 0.179 nan 8.150 nan 0.000 0.443 4 F N 0.835 120.788 119.950 0.005 0.000 2.102 4 F HA -0.169 4.328 4.527 -0.051 0.000 0.298 4 F C 2.381 178.089 175.800 -0.152 0.000 1.105 4 F CA 1.976 59.917 58.000 -0.099 0.000 1.239 4 F CB -0.054 38.873 39.000 -0.121 0.000 0.991 4 F HN 0.314 nan 8.300 nan 0.000 0.474 5 E N -0.142 120.072 120.200 0.024 0.000 2.077 5 E HA -0.269 4.050 4.350 -0.052 0.000 0.193 5 E C 2.058 178.584 176.600 -0.124 0.000 0.989 5 E CA 1.598 57.928 56.400 -0.117 0.000 0.800 5 E CB -0.612 29.095 29.700 0.011 0.000 0.746 5 E HN 0.525 nan 8.360 nan 0.000 0.452 6 F N 1.785 121.670 119.950 -0.109 0.000 2.134 6 F HA -0.161 4.335 4.527 -0.053 0.000 0.299 6 F C 2.284 177.995 175.800 -0.149 0.000 1.097 6 F CA 1.417 59.352 58.000 -0.108 0.000 1.264 6 F CB -0.333 38.635 39.000 -0.053 0.000 1.001 6 F HN -0.070 nan 8.300 nan 0.000 0.479 7 A N -0.126 122.567 122.820 -0.212 0.000 1.902 7 A HA -0.116 4.173 4.320 -0.052 0.000 0.217 7 A C 2.327 179.750 177.584 -0.269 0.000 1.181 7 A CA 1.938 53.849 52.037 -0.210 0.000 0.623 7 A CB -1.395 17.658 19.000 0.088 0.000 0.818 7 A HN 0.274 nan 8.150 nan 0.000 0.443 8 V N -0.130 119.463 119.914 -0.536 0.000 2.295 8 V HA -0.263 3.826 4.120 -0.052 0.000 0.246 8 V C 3.065 178.971 176.094 -0.313 0.000 1.049 8 V CA 2.030 64.011 62.300 -0.531 0.000 1.024 8 V CB -1.211 30.120 31.823 -0.820 0.000 0.648 8 V HN 0.624 nan 8.190 nan 0.000 0.447 9 A N -0.563 122.041 122.820 -0.360 0.000 1.902 9 A HA -0.264 4.025 4.320 -0.052 0.000 0.217 9 A C 2.156 179.530 177.584 -0.350 0.000 1.181 9 A CA 2.381 54.233 52.037 -0.308 0.000 0.623 9 A CB -0.548 18.280 19.000 -0.287 0.000 0.818 9 A HN 0.484 nan 8.150 nan 0.000 0.443 10 M N -1.043 118.236 119.600 -0.535 0.000 2.175 10 M HA -0.058 4.390 4.480 -0.052 0.000 0.264 10 M C 1.830 177.948 176.300 -0.303 0.000 1.063 10 M CA 1.682 56.654 55.300 -0.547 0.000 1.119 10 M CB -0.466 31.615 32.600 -0.865 0.000 1.377 10 M HN 0.283 nan 8.290 nan 0.000 0.415 11 M N -0.249 119.227 119.600 -0.207 0.000 2.132 11 M HA -0.131 4.318 4.480 -0.052 0.000 0.263 11 M C 2.170 178.418 176.300 -0.086 0.000 1.065 11 M CA 1.566 56.804 55.300 -0.105 0.000 1.122 11 M CB -1.410 31.185 32.600 -0.009 0.000 1.365 11 M HN 0.385 nan 8.290 nan 0.000 0.411 12 K N -0.205 120.139 120.400 -0.093 0.000 2.063 12 K HA -0.169 4.119 4.320 -0.052 0.000 0.208 12 K C 2.242 178.807 176.600 -0.059 0.000 1.048 12 K CA 1.196 57.443 56.287 -0.067 0.000 0.928 12 K CB 0.122 32.574 32.500 -0.079 0.000 0.713 12 K HN 0.071 nan 8.250 nan 0.000 0.442 13 R N 0.252 120.700 120.500 -0.088 0.000 2.093 13 R HA 0.013 4.322 4.340 -0.052 0.000 0.224 13 R C 0.941 177.220 176.300 -0.035 0.000 1.101 13 R CA 1.325 57.389 56.100 -0.059 0.000 0.979 13 R CB -0.257 29.990 30.300 -0.089 0.000 0.877 13 R HN 0.279 nan 8.270 nan 0.000 0.441 14 N N -0.719 117.930 118.700 -0.086 0.000 2.159 14 N HA -0.006 4.703 4.740 -0.052 0.000 0.217 14 N C -0.540 174.884 175.510 -0.143 0.000 1.223 14 N CA -0.078 52.911 53.050 -0.102 0.000 0.896 14 N CB 1.013 39.408 38.487 -0.153 0.000 1.064 14 N HN 0.053 nan 8.380 nan 0.000 0.518 15 S N -0.241 115.401 115.700 -0.097 0.000 2.638 15 S HA 0.827 5.266 4.470 -0.052 0.000 0.298 15 S C -0.068 174.511 174.600 -0.036 0.000 1.111 15 S CA -0.438 57.710 58.200 -0.085 0.000 1.027 15 S CB 1.926 65.081 63.200 -0.075 0.000 1.064 15 S HN 0.095 nan 8.310 nan 0.000 0.525 16 S N 0.118 115.805 115.700 -0.021 0.000 2.625 16 S HA 0.706 5.144 4.470 -0.052 0.000 0.271 16 S C -0.609 174.002 174.600 0.018 0.000 1.161 16 S CA -0.679 57.529 58.200 0.013 0.000 0.820 16 S CB 0.810 64.039 63.200 0.048 0.000 1.137 16 S HN 1.280 nan 8.310 nan 0.000 0.470 17 T N -0.657 113.911 114.554 0.024 0.000 2.806 17 T HA 0.700 5.019 4.350 -0.052 0.000 0.290 17 T C -0.428 174.301 174.700 0.048 0.000 0.966 17 T CA -0.606 61.511 62.100 0.028 0.000 1.060 17 T CB 0.813 69.686 68.868 0.009 0.000 0.927 17 T HN 0.683 nan 8.240 nan 0.000 0.485 18 V N 3.006 122.968 119.914 0.081 0.000 2.680 18 V HA 0.613 4.701 4.120 -0.052 0.000 0.309 18 V C -0.184 175.994 176.094 0.139 0.000 1.052 18 V CA -0.985 61.377 62.300 0.104 0.000 0.908 18 V CB 2.103 33.994 31.823 0.114 0.000 1.001 18 V HN 1.010 nan 8.190 nan 0.000 0.431 19 K N 2.683 123.149 120.400 0.110 0.000 2.413 19 K HA 0.694 4.983 4.320 -0.052 0.000 0.257 19 K C -0.255 176.428 176.600 0.138 0.000 0.946 19 K CA -0.331 56.025 56.287 0.115 0.000 0.823 19 K CB 1.669 34.199 32.500 0.051 0.000 1.109 19 K HN 0.935 nan 8.250 nan 0.000 0.427 20 T N -0.005 114.678 114.554 0.215 0.000 2.905 20 T HA 0.289 4.608 4.350 -0.052 0.000 0.283 20 T C 0.680 175.495 174.700 0.192 0.000 1.031 20 T CA -0.667 61.551 62.100 0.197 0.000 1.002 20 T CB 1.252 70.253 68.868 0.223 0.000 1.200 20 T HN 0.520 nan 8.240 nan 0.000 0.560 21 E N -0.605 119.708 120.200 0.188 0.000 2.472 21 E HA 0.047 4.366 4.350 -0.052 0.000 0.200 21 E C 0.274 176.852 176.600 -0.036 0.000 1.046 21 E CA 0.790 57.231 56.400 0.069 0.000 0.871 21 E CB -0.359 29.362 29.700 0.036 0.000 0.806 21 E HN 0.632 nan 8.360 nan 0.000 0.533 22 Y N -0.649 119.740 120.300 0.148 0.000 2.458 22 Y HA 0.384 4.903 4.550 -0.052 0.000 0.256 22 Y C 1.039 177.095 175.900 0.261 0.000 1.159 22 Y CA 0.322 58.541 58.100 0.200 0.000 1.261 22 Y CB 0.972 39.568 38.460 0.226 0.000 1.119 22 Y HN 0.025 nan 8.280 nan 0.000 0.524 23 G N -0.074 108.899 108.800 0.290 0.000 2.357 23 G HA2 0.016 3.945 3.960 -0.052 0.000 0.289 23 G HA3 0.016 3.945 3.960 -0.052 0.000 0.289 23 G C -1.668 173.157 174.900 -0.126 0.000 1.302 23 G CA -1.091 43.996 45.100 -0.022 0.000 0.936 23 G HN -0.048 nan 8.290 nan 0.000 0.513 24 E N -0.451 119.462 120.200 -0.477 0.000 2.166 24 E HA 0.699 5.017 4.350 -0.052 0.000 0.275 24 E C -1.252 174.981 176.600 -0.612 0.000 0.941 24 E CA -0.657 55.548 56.400 -0.325 0.000 0.784 24 E CB 0.952 30.515 29.700 -0.228 0.000 1.115 24 E HN 0.312 nan 8.360 nan 0.000 0.399 25 F N 0.673 120.616 119.950 -0.012 0.000 2.629 25 F HA 0.333 4.829 4.527 -0.051 0.000 0.316 25 F C 0.238 176.031 175.800 -0.013 0.000 1.081 25 F CA -0.855 57.139 58.000 -0.010 0.000 0.954 25 F CB 2.098 41.081 39.000 -0.029 0.000 1.337 25 F HN 0.175 nan 8.300 nan 0.000 0.474 26 T N 2.708 117.380 114.554 0.196 0.000 2.817 26 T HA 0.474 4.793 4.350 -0.052 0.000 0.293 26 T C -0.521 174.229 174.700 0.083 0.000 0.964 26 T CA -0.258 61.901 62.100 0.098 0.000 1.085 26 T CB 0.575 69.484 68.868 0.069 0.000 0.921 26 T HN 0.510 nan 8.240 nan 0.000 0.502 27 M N 4.027 123.648 119.600 0.034 0.000 2.465 27 M HA 0.650 5.099 4.480 -0.052 0.000 0.316 27 M C -1.839 174.419 176.300 -0.070 0.000 1.121 27 M CA -1.127 54.170 55.300 -0.005 0.000 0.934 27 M CB 1.453 34.054 32.600 0.002 0.000 1.692 27 M HN 0.441 nan 8.290 nan 0.000 0.444 28 L N 4.212 125.374 121.223 -0.103 0.000 2.319 28 L HA 0.716 5.025 4.340 -0.052 0.000 0.281 28 L C -0.244 176.417 176.870 -0.348 0.000 1.005 28 L CA 0.047 54.779 54.840 -0.180 0.000 0.828 28 L CB 1.546 43.545 42.059 -0.100 0.000 1.227 28 L HN 0.769 nan 8.230 nan 0.000 0.415 29 G N 4.917 113.295 108.800 -0.703 0.000 2.403 29 G HA2 0.392 4.321 3.960 -0.052 0.000 0.259 29 G HA3 0.392 4.321 3.960 -0.052 0.000 0.259 29 G C 0.578 175.103 174.900 -0.626 0.000 1.244 29 G CA -0.440 43.806 45.100 -1.423 0.000 0.849 29 G HN 0.597 nan 8.290 nan 0.000 0.532 30 I N 0.865 121.260 120.570 -0.292 0.000 2.899 30 I HA 0.231 4.370 4.170 -0.052 0.000 0.257 30 I C 0.415 176.646 176.117 0.190 0.000 1.115 30 I CA 0.876 62.104 61.300 -0.120 0.000 1.451 30 I CB -0.942 36.810 38.000 -0.413 0.000 1.251 30 I HN 0.638 nan 8.210 nan 0.000 0.456 31 Y N -0.719 119.683 120.300 0.171 0.000 2.620 31 Y HA 0.498 5.035 4.550 -0.022 0.000 0.331 31 Y C -0.304 175.818 175.900 0.370 0.000 1.173 31 Y CA -1.665 56.578 58.100 0.238 0.000 1.076 31 Y CB 0.431 38.972 38.460 0.136 0.000 1.336 31 Y HN 0.127 nan 8.280 nan 0.000 0.459 32 D N 0.936 121.423 120.400 0.145 0.000 3.955 32 D HA -0.235 4.373 4.640 -0.052 0.000 0.142 32 D C 0.054 176.295 176.300 -0.098 0.000 0.877 32 D CA 2.507 56.489 54.000 -0.029 0.000 1.100 32 D CB -0.524 40.168 40.800 -0.180 0.000 0.533 32 D HN 0.851 nan 8.370 nan 0.000 0.546 33 R N -0.338 120.067 120.500 -0.159 0.000 2.668 33 R HA 0.297 4.605 4.340 -0.052 0.000 0.435 33 R C -0.880 175.368 176.300 -0.086 0.000 1.059 33 R CA -0.242 55.726 56.100 -0.220 0.000 1.073 33 R CB -0.189 29.915 30.300 -0.326 0.000 1.401 33 R HN 0.280 nan 8.270 nan 0.000 0.590 34 W N 1.315 122.642 121.300 0.045 0.000 2.361 34 W HA 0.603 5.244 4.660 -0.031 0.000 0.309 34 W C 0.071 176.688 176.519 0.163 0.000 1.122 34 W CA -0.221 57.149 57.345 0.042 0.000 1.208 34 W CB 1.729 31.084 29.460 -0.174 0.000 1.246 34 W HN 0.230 nan 8.180 nan 0.000 0.490 35 A N 2.499 125.547 122.820 0.380 0.000 2.486 35 A HA 0.851 5.140 4.320 -0.052 0.000 0.289 35 A C -1.738 175.999 177.584 0.255 0.000 1.176 35 A CA -0.762 51.372 52.037 0.161 0.000 0.757 35 A CB 1.891 20.900 19.000 0.015 0.000 1.337 35 A HN 0.495 nan 8.150 nan 0.000 0.423 36 V N 0.335 120.335 119.914 0.142 0.000 2.789 36 V HA 0.784 4.873 4.120 -0.052 0.000 0.311 36 V C -1.412 174.709 176.094 0.044 0.000 1.073 36 V CA -0.572 61.823 62.300 0.158 0.000 0.921 36 V CB 1.576 33.556 31.823 0.261 0.000 1.009 36 V HN 0.830 nan 8.190 nan 0.000 0.426 37 L N 6.628 127.847 121.223 -0.007 0.000 2.371 37 L HA 0.660 4.968 4.340 -0.052 0.000 0.262 37 L C -2.510 174.267 176.870 -0.155 0.000 1.006 37 L CA -1.991 52.785 54.840 -0.106 0.000 0.818 37 L CB 3.318 45.264 42.059 -0.187 0.000 1.354 37 L HN 0.489 nan 8.230 nan 0.000 0.415 38 P HA 0.077 nan 4.420 nan 0.000 0.271 38 P C -0.079 177.006 177.300 -0.359 0.000 1.218 38 P CA -0.291 62.659 63.100 -0.250 0.000 0.780 38 P CB 1.068 32.569 31.700 -0.333 0.000 0.901 39 R N 2.858 123.249 120.500 -0.182 0.000 2.103 39 R HA -0.207 4.102 4.340 -0.052 0.000 0.242 39 R C 2.264 178.438 176.300 -0.211 0.000 1.142 39 R CA 1.782 57.783 56.100 -0.164 0.000 0.960 39 R CB -0.775 29.480 30.300 -0.074 0.000 0.858 39 R HN 0.641 nan 8.270 nan 0.000 0.439 40 H N -0.960 118.012 119.070 -0.163 0.000 2.541 40 H HA -0.020 4.506 4.556 -0.050 0.000 0.289 40 H C 1.471 176.629 175.328 -0.284 0.000 1.054 40 H CA 1.040 57.000 56.048 -0.147 0.000 1.250 40 H CB -0.243 29.528 29.762 0.014 0.000 1.369 40 H HN 0.374 nan 8.280 nan 0.000 0.578 41 A N 1.625 123.926 122.820 -0.864 0.000 2.070 41 A HA -0.128 4.161 4.320 -0.052 0.000 0.220 41 A C 1.281 178.594 177.584 -0.451 0.000 1.159 41 A CA 0.749 52.076 52.037 -1.184 0.000 0.656 41 A CB -0.414 17.732 19.000 -1.423 0.000 0.800 41 A HN 0.498 nan 8.150 nan 0.000 0.453 42 K N -0.745 119.413 120.400 -0.404 0.000 3.730 42 K HA -0.136 4.152 4.320 -0.052 0.000 0.276 42 K C -2.417 174.065 176.600 -0.197 0.000 0.904 42 K CA 0.478 56.544 56.287 -0.367 0.000 0.741 42 K CB -1.563 30.481 32.500 -0.761 0.000 1.542 42 K HN 0.517 nan 8.250 nan 0.000 0.446 43 P HA -0.019 nan 4.420 nan 0.000 0.269 43 P C 0.599 177.880 177.300 -0.031 0.000 1.209 43 P CA 0.238 63.300 63.100 -0.063 0.000 0.776 43 P CB 1.076 32.730 31.700 -0.077 0.000 0.876 44 G N 2.419 111.227 108.800 0.012 0.000 2.606 44 G HA2 0.351 4.280 3.960 -0.052 0.000 0.262 44 G HA3 0.351 4.280 3.960 -0.052 0.000 0.262 44 G C -1.497 173.403 174.900 -0.000 0.000 1.394 44 G CA -0.941 44.169 45.100 0.018 0.000 1.044 44 G HN 0.309 nan 8.290 nan 0.000 0.553 45 P HA 0.038 nan 4.420 nan 0.000 0.226 45 P C 0.491 177.783 177.300 -0.014 0.000 1.153 45 P CA 1.335 64.428 63.100 -0.010 0.000 0.777 45 P CB 0.088 31.784 31.700 -0.006 0.000 0.794 46 T N -2.303 112.249 114.554 -0.003 0.000 2.894 46 T HA 0.663 4.982 4.350 -0.052 0.000 0.309 46 T C -0.349 174.357 174.700 0.009 0.000 1.208 46 T CA -0.936 61.161 62.100 -0.004 0.000 1.016 46 T CB 1.926 70.791 68.868 -0.004 0.000 1.192 46 T HN 0.065 nan 8.240 nan 0.000 0.491 47 I N -0.938 119.638 120.570 0.010 0.000 3.239 47 I HA 0.772 4.910 4.170 -0.052 0.000 0.314 47 I C -1.574 174.558 176.117 0.025 0.000 1.126 47 I CA -1.944 59.371 61.300 0.026 0.000 0.973 47 I CB 2.051 40.067 38.000 0.026 0.000 1.252 47 I HN 0.594 nan 8.210 nan 0.000 0.463 48 L N 2.810 124.055 121.223 0.036 0.000 2.313 48 L HA 0.574 4.883 4.340 -0.052 0.000 0.283 48 L C -0.632 176.260 176.870 0.036 0.000 1.013 48 L CA -0.467 54.390 54.840 0.029 0.000 0.816 48 L CB 1.808 43.883 42.059 0.026 0.000 1.236 48 L HN 0.655 nan 8.230 nan 0.000 0.419 49 M N 5.167 124.786 119.600 0.031 0.000 2.085 49 M HA 0.380 4.828 4.480 -0.052 0.000 0.309 49 M C -0.705 175.614 176.300 0.031 0.000 0.947 49 M CA -0.195 55.130 55.300 0.041 0.000 0.918 49 M CB 0.678 33.308 32.600 0.051 0.000 1.504 49 M HN 0.594 nan 8.290 nan 0.000 0.420 50 N N 3.861 122.578 118.700 0.029 0.000 2.727 50 N HA -0.199 4.510 4.740 -0.052 0.000 0.251 50 N C -0.799 174.718 175.510 0.013 0.000 1.040 50 N CA 1.630 54.692 53.050 0.020 0.000 0.712 50 N CB -1.351 37.149 38.487 0.022 0.000 0.912 50 N HN 1.038 nan 8.380 nan 0.000 0.545 51 D N -1.691 118.716 120.400 0.012 0.000 3.059 51 D HA -0.229 4.380 4.640 -0.052 0.000 0.220 51 D C 0.029 176.332 176.300 0.005 0.000 1.169 51 D CA 1.763 55.767 54.000 0.006 0.000 0.902 51 D CB -0.790 40.011 40.800 0.002 0.000 1.116 51 D HN 0.856 nan 8.370 nan 0.000 0.417 52 Q N -0.551 119.254 119.800 0.007 0.000 2.285 52 Q HA 0.439 4.748 4.340 -0.052 0.000 0.269 52 Q C -0.573 175.429 176.000 0.003 0.000 1.030 52 Q CA -0.873 54.931 55.803 0.003 0.000 0.788 52 Q CB 2.147 30.884 28.738 -0.001 0.000 1.266 52 Q HN 0.205 nan 8.270 nan 0.000 0.438 53 E N 1.913 122.113 120.200 0.000 0.000 2.465 53 E HA 0.178 4.496 4.350 -0.052 0.000 0.260 53 E C -1.161 175.435 176.600 -0.008 0.000 0.980 53 E CA 0.083 56.482 56.400 -0.001 0.000 0.927 53 E CB 0.746 30.444 29.700 -0.003 0.000 0.934 53 E HN 0.455 nan 8.360 nan 0.000 0.459 54 V N 3.364 123.273 119.914 -0.008 0.000 2.888 54 V HA 0.459 4.548 4.120 -0.052 0.000 0.309 54 V C 0.386 176.465 176.094 -0.025 0.000 1.114 54 V CA -0.597 61.691 62.300 -0.019 0.000 0.940 54 V CB 2.095 33.909 31.823 -0.015 0.000 1.021 54 V HN 0.821 nan 8.190 nan 0.000 0.426 55 G N 1.841 110.618 108.800 -0.039 0.000 2.448 55 G HA2 0.544 4.473 3.960 -0.052 0.000 0.285 55 G HA3 0.544 4.473 3.960 -0.052 0.000 0.285 55 G C -0.848 174.013 174.900 -0.065 0.000 1.176 55 G CA -0.364 44.709 45.100 -0.045 0.000 0.852 55 G HN 0.597 nan 8.290 nan 0.000 0.530 56 V N 3.009 122.884 119.914 -0.065 0.000 2.313 56 V HA 0.167 4.256 4.120 -0.052 0.000 0.278 56 V C 0.988 177.022 176.094 -0.099 0.000 1.017 56 V CA -0.382 61.865 62.300 -0.089 0.000 0.823 56 V CB 1.164 32.947 31.823 -0.066 0.000 1.010 56 V HN 0.720 nan 8.190 nan 0.000 0.443 57 L N 2.071 123.209 121.223 -0.142 0.000 2.395 57 L HA 0.282 4.591 4.340 -0.052 0.000 0.218 57 L C 0.503 177.304 176.870 -0.115 0.000 1.130 57 L CA 0.898 55.662 54.840 -0.126 0.000 0.826 57 L CB 0.029 41.994 42.059 -0.156 0.000 0.941 57 L HN 0.637 nan 8.230 nan 0.000 0.451 58 D N -0.968 119.344 120.400 -0.147 0.000 2.720 58 D HA 0.586 5.194 4.640 -0.052 0.000 0.239 58 D C -1.779 174.487 176.300 -0.058 0.000 1.218 58 D CA -0.167 53.785 54.000 -0.078 0.000 0.748 58 D CB 1.820 42.592 40.800 -0.046 0.000 1.387 58 D HN -0.062 nan 8.370 nan 0.000 0.438 59 A N 1.902 124.737 122.820 0.024 0.000 2.427 59 A HA 0.702 4.991 4.320 -0.052 0.000 0.298 59 A C -1.413 176.213 177.584 0.069 0.000 1.036 59 A CA -0.677 51.386 52.037 0.042 0.000 0.701 59 A CB 1.809 20.803 19.000 -0.011 0.000 1.250 59 A HN 0.246 nan 8.150 nan 0.000 0.412 60 K N 1.876 122.328 120.400 0.086 0.000 2.535 60 K HA 0.387 4.676 4.320 -0.052 0.000 0.253 60 K C -0.927 175.650 176.600 -0.039 0.000 0.953 60 K CA -0.063 56.242 56.287 0.029 0.000 0.863 60 K CB 0.920 33.444 32.500 0.040 0.000 1.111 60 K HN 0.671 nan 8.250 nan 0.000 0.431 61 E N 4.385 124.553 120.200 -0.055 0.000 1.858 61 E HA 0.051 4.370 4.350 -0.052 0.000 0.267 61 E C -0.345 176.189 176.600 -0.109 0.000 1.215 61 E CA -0.577 55.773 56.400 -0.083 0.000 0.952 61 E CB 0.241 29.899 29.700 -0.069 0.000 1.058 61 E HN 0.303 nan 8.360 nan 0.000 0.407 62 L N 3.251 124.372 121.223 -0.171 0.000 2.578 62 L HA -0.052 4.257 4.340 -0.052 0.000 0.279 62 L C -0.084 176.683 176.870 -0.172 0.000 1.227 62 L CA 0.818 55.513 54.840 -0.242 0.000 0.900 62 L CB 0.436 42.215 42.059 -0.467 0.000 1.144 62 L HN 0.244 nan 8.230 nan 0.000 0.496 63 V N 2.707 122.544 119.914 -0.129 0.000 2.925 63 V HA 0.385 4.474 4.120 -0.052 0.000 0.311 63 V C -0.430 175.656 176.094 -0.014 0.000 1.104 63 V CA -1.064 61.202 62.300 -0.057 0.000 0.954 63 V CB 2.289 34.092 31.823 -0.033 0.000 1.022 63 V HN 0.881 nan 8.190 nan 0.000 0.427 64 D N 3.182 123.600 120.400 0.031 0.000 2.440 64 D HA 0.193 4.802 4.640 -0.052 0.000 0.269 64 D C 0.180 176.511 176.300 0.052 0.000 1.249 64 D CA -0.458 53.586 54.000 0.074 0.000 1.055 64 D CB 0.685 41.545 40.800 0.100 0.000 1.104 64 D HN 0.216 nan 8.370 nan 0.000 0.561 65 K N -0.845 119.587 120.400 0.053 0.000 2.500 65 K HA 0.208 4.497 4.320 -0.052 0.000 0.206 65 K C -0.514 176.097 176.600 0.019 0.000 1.034 65 K CA -0.007 56.299 56.287 0.031 0.000 1.179 65 K CB 0.131 32.648 32.500 0.028 0.000 0.884 65 K HN 0.277 nan 8.250 nan 0.000 0.493 66 D N -0.456 119.956 120.400 0.020 0.000 2.538 66 D HA 0.146 4.755 4.640 -0.052 0.000 0.231 66 D C 0.630 176.938 176.300 0.013 0.000 1.229 66 D CA 0.109 54.114 54.000 0.008 0.000 0.828 66 D CB 0.932 41.732 40.800 0.000 0.000 1.035 66 D HN 0.271 nan 8.370 nan 0.000 0.495 67 G N 1.467 110.277 108.800 0.017 0.000 2.175 67 G HA2 -0.309 3.620 3.960 -0.052 0.000 0.265 67 G HA3 -0.309 3.620 3.960 -0.052 0.000 0.265 67 G C 0.735 175.649 174.900 0.022 0.000 0.979 67 G CA 0.773 45.881 45.100 0.014 0.000 0.663 67 G HN 0.321 nan 8.290 nan 0.000 0.533 68 T N 0.748 115.326 114.554 0.040 0.000 2.900 68 T HA 0.265 4.584 4.350 -0.052 0.000 0.307 68 T C 0.734 175.461 174.700 0.045 0.000 1.065 68 T CA 0.157 62.295 62.100 0.064 0.000 1.105 68 T CB 0.918 69.851 68.868 0.109 0.000 0.979 68 T HN 0.483 nan 8.240 nan 0.000 0.544 69 N N 1.766 120.493 118.700 0.044 0.000 2.513 69 N HA 0.071 4.780 4.740 -0.052 0.000 0.268 69 N C 0.251 175.765 175.510 0.008 0.000 1.180 69 N CA -0.237 52.817 53.050 0.008 0.000 0.948 69 N CB 0.438 38.923 38.487 -0.003 0.000 1.083 69 N HN 0.509 nan 8.380 nan 0.000 0.455 70 L N 1.871 123.075 121.223 -0.032 0.000 2.731 70 L HA 0.142 4.451 4.340 -0.052 0.000 0.240 70 L C 0.456 177.303 176.870 -0.040 0.000 1.120 70 L CA 0.033 54.854 54.840 -0.032 0.000 0.913 70 L CB -0.036 41.961 42.059 -0.102 0.000 1.213 70 L HN 0.684 nan 8.230 nan 0.000 0.515 71 E N 0.822 120.991 120.200 -0.051 0.000 2.694 71 E HA -0.206 4.112 4.350 -0.052 0.000 0.272 71 E C -0.840 175.733 176.600 -0.046 0.000 1.040 71 E CA 0.574 56.952 56.400 -0.037 0.000 0.809 71 E CB -1.344 28.349 29.700 -0.012 0.000 1.389 71 E HN 0.375 nan 8.360 nan 0.000 0.413 72 L N -0.532 120.635 121.223 -0.092 0.000 2.401 72 L HA 0.641 4.950 4.340 -0.052 0.000 0.266 72 L C -0.173 176.625 176.870 -0.120 0.000 0.991 72 L CA -0.862 53.918 54.840 -0.099 0.000 0.818 72 L CB 2.418 44.403 42.059 -0.124 0.000 1.321 72 L HN -0.073 nan 8.230 nan 0.000 0.413 73 T N 3.108 117.606 114.554 -0.093 0.000 2.847 73 T HA 0.501 4.820 4.350 -0.052 0.000 0.291 73 T C -0.558 174.143 174.700 0.002 0.000 0.998 73 T CA -0.443 61.613 62.100 -0.072 0.000 0.967 73 T CB 1.028 69.833 68.868 -0.104 0.000 0.954 73 T HN 0.079 nan 8.240 nan 0.000 0.441 74 L N 5.069 126.323 121.223 0.050 0.000 2.305 74 L HA 0.587 4.896 4.340 -0.052 0.000 0.281 74 L C -0.494 176.553 176.870 0.296 0.000 1.085 74 L CA -0.472 54.505 54.840 0.229 0.000 0.813 74 L CB 0.643 42.824 42.059 0.202 0.000 1.157 74 L HN 0.490 nan 8.230 nan 0.000 0.436 75 L N 1.224 122.608 121.223 0.269 0.000 2.408 75 L HA 0.669 4.978 4.340 -0.052 0.000 0.268 75 L C -0.609 176.109 176.870 -0.254 0.000 0.986 75 L CA -1.354 53.501 54.840 0.025 0.000 0.820 75 L CB 1.461 43.509 42.059 -0.018 0.000 1.303 75 L HN 0.429 nan 8.230 nan 0.000 0.411 76 K N 3.088 123.086 120.400 -0.670 0.000 2.211 76 K HA 0.775 5.064 4.320 -0.052 0.000 0.275 76 K C -1.163 175.156 176.600 -0.468 0.000 1.024 76 K CA -0.367 55.315 56.287 -1.008 0.000 0.887 76 K CB 0.845 32.492 32.500 -1.422 0.000 1.084 76 K HN 0.818 nan 8.250 nan 0.000 0.463 77 L N 3.102 124.118 121.223 -0.345 0.000 2.344 77 L HA 0.359 4.668 4.340 -0.052 0.000 0.272 77 L C 0.386 177.135 176.870 -0.200 0.000 1.035 77 L CA -0.806 53.914 54.840 -0.201 0.000 0.807 77 L CB 1.464 43.459 42.059 -0.106 0.000 1.237 77 L HN 0.693 nan 8.230 nan 0.000 0.442 78 N N 2.508 121.122 118.700 -0.143 0.000 3.083 78 N HA 0.243 4.952 4.740 -0.052 0.000 0.260 78 N C -1.045 174.399 175.510 -0.110 0.000 1.163 78 N CA -0.391 52.586 53.050 -0.121 0.000 1.060 78 N CB 0.243 38.676 38.487 -0.091 0.000 1.345 78 N HN 0.617 nan 8.380 nan 0.000 0.515 79 R N 0.474 120.892 120.500 -0.136 0.000 2.764 79 R HA 0.384 4.693 4.340 -0.052 0.000 0.270 79 R C -0.249 175.967 176.300 -0.141 0.000 1.014 79 R CA -0.878 55.145 56.100 -0.129 0.000 0.904 79 R CB 0.443 30.658 30.300 -0.142 0.000 1.236 79 R HN 0.009 nan 8.270 nan 0.000 0.466 80 N N 0.731 119.361 118.700 -0.116 0.000 2.132 80 N HA -0.109 4.600 4.740 -0.052 0.000 0.187 80 N C -0.017 175.415 175.510 -0.131 0.000 1.038 80 N CA 0.910 53.897 53.050 -0.105 0.000 0.846 80 N CB -0.281 38.162 38.487 -0.073 0.000 1.012 80 N HN 0.671 nan 8.380 nan 0.000 0.429 81 E N 1.641 121.760 120.200 -0.135 0.000 2.481 81 E HA -0.078 4.240 4.350 -0.052 0.000 0.263 81 E C -0.235 176.211 176.600 -0.256 0.000 0.992 81 E CA 0.437 56.748 56.400 -0.150 0.000 0.938 81 E CB 0.582 30.207 29.700 -0.124 0.000 0.933 81 E HN 0.054 nan 8.360 nan 0.000 0.453 82 K N 3.392 123.664 120.400 -0.213 0.000 2.208 82 K HA 0.271 4.560 4.320 -0.052 0.000 0.247 82 K C -1.110 175.367 176.600 -0.204 0.000 0.953 82 K CA -0.805 55.319 56.287 -0.271 0.000 0.837 82 K CB 0.689 33.123 32.500 -0.111 0.000 1.131 82 K HN 0.285 nan 8.250 nan 0.000 0.431 83 F N 2.582 122.540 119.950 0.013 0.000 2.495 83 F HA 0.206 4.711 4.527 -0.035 0.000 0.365 83 F C 1.186 177.020 175.800 0.056 0.000 1.090 83 F CA -0.381 57.635 58.000 0.027 0.000 1.235 83 F CB 0.397 39.414 39.000 0.029 0.000 1.119 83 F HN 0.325 nan 8.300 nan 0.000 0.562 84 R N 3.394 124.046 120.500 0.253 0.000 2.480 84 R HA -0.076 4.233 4.340 -0.052 0.000 0.303 84 R C -0.439 175.982 176.300 0.202 0.000 0.985 84 R CA -0.131 56.074 56.100 0.176 0.000 1.051 84 R CB -0.043 30.331 30.300 0.123 0.000 0.935 84 R HN 0.634 nan 8.270 nan 0.000 0.410 85 D N 4.909 125.430 120.400 0.202 0.000 2.434 85 D HA -0.055 4.554 4.640 -0.052 0.000 0.252 85 D C 0.920 177.340 176.300 0.200 0.000 1.185 85 D CA 0.080 54.205 54.000 0.209 0.000 0.886 85 D CB 0.381 41.284 40.800 0.171 0.000 1.148 85 D HN 0.646 nan 8.370 nan 0.000 0.483 86 I N 0.637 121.320 120.570 0.189 0.000 3.833 86 I HA 0.283 4.421 4.170 -0.052 0.000 0.328 86 I C 1.446 177.688 176.117 0.209 0.000 1.554 86 I CA -0.717 60.782 61.300 0.332 0.000 1.116 86 I CB 0.328 38.491 38.000 0.270 0.000 1.182 86 I HN 0.062 nan 8.210 nan 0.000 0.459 87 R N 1.740 122.259 120.500 0.033 0.000 2.152 87 R HA -0.016 4.292 4.340 -0.052 0.000 0.232 87 R C 2.222 178.491 176.300 -0.051 0.000 1.117 87 R CA 1.557 57.622 56.100 -0.058 0.000 0.981 87 R CB -0.207 30.004 30.300 -0.149 0.000 0.870 87 R HN 0.630 nan 8.270 nan 0.000 0.451 88 G N -0.734 107.998 108.800 -0.114 0.000 2.598 88 G HA2 -0.182 3.747 3.960 -0.052 0.000 0.215 88 G HA3 -0.182 3.747 3.960 -0.052 0.000 0.215 88 G C 0.818 175.516 174.900 -0.337 0.000 1.131 88 G CA 0.156 45.108 45.100 -0.246 0.000 0.785 88 G HN 0.198 nan 8.290 nan 0.000 0.539 89 F N 0.325 120.283 119.950 0.013 0.000 2.743 89 F HA 0.374 4.868 4.527 -0.056 0.000 0.297 89 F C 1.054 176.867 175.800 0.020 0.000 1.131 89 F CA -0.128 57.895 58.000 0.038 0.000 1.426 89 F CB 0.194 39.269 39.000 0.124 0.000 1.116 89 F HN -0.090 nan 8.300 nan 0.000 0.583 90 L N 0.612 121.908 121.223 0.122 0.000 2.265 90 L HA 0.516 4.825 4.340 -0.052 0.000 0.288 90 L C 0.597 177.487 176.870 0.033 0.000 1.058 90 L CA -0.926 53.964 54.840 0.083 0.000 0.809 90 L CB 0.615 42.716 42.059 0.071 0.000 1.179 90 L HN -0.053 nan 8.230 nan 0.000 0.429 91 A N 3.931 126.771 122.820 0.033 0.000 2.366 91 A HA 0.210 4.499 4.320 -0.052 0.000 0.250 91 A C 1.052 178.636 177.584 -0.000 0.000 1.099 91 A CA -0.070 51.973 52.037 0.011 0.000 0.794 91 A CB 0.409 19.420 19.000 0.018 0.000 1.056 91 A HN 0.855 nan 8.150 nan 0.000 0.499 92 K N -0.270 120.130 120.400 0.000 0.000 2.243 92 K HA 0.012 4.301 4.320 -0.052 0.000 0.201 92 K C 0.341 176.953 176.600 0.019 0.000 1.051 92 K CA 1.309 57.601 56.287 0.010 0.000 0.970 92 K CB 0.133 32.631 32.500 -0.003 0.000 0.755 92 K HN 0.883 nan 8.250 nan 0.000 0.465 93 E N 0.278 120.486 120.200 0.014 0.000 2.433 93 E HA 0.198 4.517 4.350 -0.052 0.000 0.278 93 E C -1.403 175.217 176.600 0.035 0.000 0.976 93 E CA -0.916 55.500 56.400 0.026 0.000 0.793 93 E CB 0.959 30.674 29.700 0.024 0.000 1.311 93 E HN -0.207 nan 8.360 nan 0.000 0.460 94 E N 0.465 120.697 120.200 0.054 0.000 2.900 94 E HA 0.032 4.350 4.350 -0.052 0.000 0.259 94 E C -0.606 176.031 176.600 0.061 0.000 0.918 94 E CA 0.506 56.949 56.400 0.072 0.000 0.960 94 E CB 0.319 30.074 29.700 0.091 0.000 0.908 94 E HN 0.304 nan 8.360 nan 0.000 0.511 95 V N 3.943 123.896 119.914 0.066 0.000 2.472 95 V HA 0.229 4.318 4.120 -0.052 0.000 0.290 95 V C 0.317 176.448 176.094 0.062 0.000 1.037 95 V CA -0.494 61.838 62.300 0.054 0.000 0.908 95 V CB 1.423 33.274 31.823 0.047 0.000 0.985 95 V HN 0.583 nan 8.190 nan 0.000 0.454 96 E N 2.591 122.821 120.200 0.050 0.000 2.199 96 E HA 0.744 5.063 4.350 -0.052 0.000 0.269 96 E C -1.267 175.356 176.600 0.039 0.000 0.899 96 E CA -0.493 55.939 56.400 0.054 0.000 0.772 96 E CB 2.866 32.597 29.700 0.052 0.000 1.155 96 E HN 0.403 nan 8.360 nan 0.000 0.408 97 V N 2.389 122.327 119.914 0.040 0.000 3.206 97 V HA 0.214 4.303 4.120 -0.052 0.000 0.305 97 V C -0.727 175.385 176.094 0.030 0.000 1.257 97 V CA -0.488 61.827 62.300 0.026 0.000 1.057 97 V CB 2.393 34.227 31.823 0.017 0.000 1.075 97 V HN 0.786 nan 8.190 nan 0.000 0.443 98 N N 0.974 119.687 118.700 0.022 0.000 2.388 98 N HA 0.208 4.917 4.740 -0.052 0.000 0.176 98 N C -0.676 174.847 175.510 0.022 0.000 1.062 98 N CA 0.100 53.164 53.050 0.024 0.000 0.895 98 N CB 0.452 38.950 38.487 0.018 0.000 1.018 98 N HN 0.537 nan 8.380 nan 0.000 0.456 99 E N 0.746 120.956 120.200 0.017 0.000 2.279 99 E HA 0.489 4.808 4.350 -0.052 0.000 0.252 99 E C -1.201 175.408 176.600 0.014 0.000 0.894 99 E CA -0.311 56.099 56.400 0.016 0.000 0.785 99 E CB 1.897 31.606 29.700 0.016 0.000 1.237 99 E HN 0.130 nan 8.360 nan 0.000 0.418 100 A N 2.101 124.923 122.820 0.003 0.000 2.384 100 A HA 0.825 5.114 4.320 -0.052 0.000 0.312 100 A C -0.735 176.836 177.584 -0.021 0.000 1.113 100 A CA -0.641 51.386 52.037 -0.017 0.000 0.779 100 A CB 1.550 20.509 19.000 -0.067 0.000 1.307 100 A HN 0.271 nan 8.150 nan 0.000 0.436 101 V N 1.014 120.929 119.914 0.001 0.000 2.735 101 V HA 0.519 4.608 4.120 -0.052 0.000 0.310 101 V C -1.096 174.976 176.094 -0.036 0.000 1.061 101 V CA -0.524 61.800 62.300 0.040 0.000 0.913 101 V CB 1.685 33.620 31.823 0.187 0.000 1.005 101 V HN 0.833 nan 8.190 nan 0.000 0.428 102 L N 4.210 125.378 121.223 -0.092 0.000 2.296 102 L HA 0.902 5.210 4.340 -0.052 0.000 0.286 102 L C 0.062 176.866 176.870 -0.110 0.000 1.023 102 L CA -0.078 54.648 54.840 -0.189 0.000 0.812 102 L CB 1.183 42.999 42.059 -0.404 0.000 1.223 102 L HN 0.783 nan 8.230 nan 0.000 0.421 103 A N 6.520 129.266 122.820 -0.123 0.000 2.318 103 A HA 0.827 5.116 4.320 -0.052 0.000 0.324 103 A C -0.838 176.606 177.584 -0.234 0.000 1.170 103 A CA -0.460 51.408 52.037 -0.283 0.000 0.810 103 A CB 0.579 19.476 19.000 -0.171 0.000 1.198 103 A HN 0.694 nan 8.150 nan 0.000 0.484 104 I N 1.860 122.263 120.570 -0.279 0.000 2.545 104 I HA 0.384 4.523 4.170 -0.052 0.000 0.292 104 I C -0.510 175.545 176.117 -0.104 0.000 1.040 104 I CA -0.622 60.625 61.300 -0.088 0.000 1.068 104 I CB 2.485 40.539 38.000 0.091 0.000 1.251 104 I HN 0.675 nan 8.210 nan 0.000 0.424 105 N N 3.922 122.599 118.700 -0.038 0.000 2.707 105 N HA 0.336 5.044 4.740 -0.052 0.000 0.249 105 N C -0.643 174.860 175.510 -0.011 0.000 1.299 105 N CA -0.283 52.746 53.050 -0.035 0.000 0.769 105 N CB 0.840 39.297 38.487 -0.051 0.000 1.236 105 N HN 0.814 nan 8.380 nan 0.000 0.524 106 T N -2.045 112.500 114.554 -0.014 0.000 2.501 106 T HA 0.473 4.792 4.350 -0.052 0.000 0.201 106 T C 0.477 175.149 174.700 -0.047 0.000 0.734 106 T CA -0.067 62.005 62.100 -0.048 0.000 1.356 106 T CB 0.547 69.341 68.868 -0.122 0.000 1.754 106 T HN -0.058 nan 8.240 nan 0.000 0.455 107 S N -0.698 114.949 115.700 -0.088 0.000 2.619 107 S HA 0.298 4.737 4.470 -0.052 0.000 0.238 107 S C 1.688 176.239 174.600 -0.082 0.000 1.068 107 S CA -0.081 58.079 58.200 -0.067 0.000 0.926 107 S CB 0.022 63.180 63.200 -0.070 0.000 0.864 107 S HN 0.660 nan 8.310 nan 0.000 0.493 108 K N 0.724 121.005 120.400 -0.199 0.000 2.243 108 K HA 0.131 4.420 4.320 -0.052 0.000 0.201 108 K C -0.612 176.004 176.600 0.025 0.000 1.051 108 K CA 0.872 57.013 56.287 -0.242 0.000 0.970 108 K CB 0.135 32.282 32.500 -0.590 0.000 0.755 108 K HN 0.335 nan 8.250 nan 0.000 0.465 109 F N 1.866 121.796 119.950 -0.033 0.000 2.660 109 F HA 0.361 4.857 4.527 -0.052 0.000 0.352 109 F C -2.502 173.268 175.800 -0.051 0.000 1.257 109 F CA -2.622 55.357 58.000 -0.035 0.000 1.200 109 F CB 1.579 40.558 39.000 -0.036 0.000 1.473 109 F HN -0.205 nan 8.300 nan 0.000 0.561 110 P HA 0.081 nan 4.420 nan 0.000 0.286 110 P C -0.005 177.316 177.300 0.036 0.000 1.269 110 P CA -0.117 63.013 63.100 0.051 0.000 0.787 110 P CB 0.732 32.457 31.700 0.042 0.000 0.920 111 N N 2.525 121.221 118.700 -0.006 0.000 2.702 111 N HA -0.214 4.494 4.740 -0.052 0.000 0.261 111 N C -0.841 174.648 175.510 -0.035 0.000 0.965 111 N CA 0.809 53.848 53.050 -0.018 0.000 0.795 111 N CB -0.845 37.694 38.487 0.087 0.000 0.909 111 N HN 0.387 nan 8.380 nan 0.000 0.546 112 M N 1.075 120.547 119.600 -0.213 0.000 2.472 112 M HA 0.346 4.794 4.480 -0.052 0.000 0.331 112 M C -0.845 175.155 176.300 -0.499 0.000 1.170 112 M CA -0.560 54.646 55.300 -0.157 0.000 1.009 112 M CB 1.421 33.986 32.600 -0.059 0.000 1.672 112 M HN 0.068 nan 8.290 nan 0.000 0.453 113 Y N 2.193 122.561 120.300 0.113 0.000 2.406 113 Y HA 0.604 5.122 4.550 -0.053 0.000 0.340 113 Y C -0.521 175.426 175.900 0.078 0.000 0.975 113 Y CA -0.696 57.488 58.100 0.140 0.000 1.056 113 Y CB 1.631 40.322 38.460 0.384 0.000 1.210 113 Y HN 0.492 nan 8.280 nan 0.000 0.448 114 I N 5.692 126.341 120.570 0.131 0.000 2.436 114 I HA 0.401 4.540 4.170 -0.052 0.000 0.289 114 I C -2.597 173.561 176.117 0.068 0.000 1.010 114 I CA -2.342 59.007 61.300 0.082 0.000 1.098 114 I CB 2.357 40.410 38.000 0.087 0.000 1.266 114 I HN 0.296 nan 8.210 nan 0.000 0.434 115 P HA 0.094 nan 4.420 nan 0.000 0.287 115 P C 0.295 177.620 177.300 0.041 0.000 1.281 115 P CA -0.165 62.953 63.100 0.031 0.000 0.781 115 P CB 1.894 33.595 31.700 0.002 0.000 0.903 116 V N -0.123 119.798 119.914 0.013 0.000 3.477 116 V HA 0.460 4.549 4.120 -0.052 0.000 0.297 116 V C 0.860 176.993 176.094 0.066 0.000 1.433 116 V CA 0.668 63.000 62.300 0.054 0.000 1.052 116 V CB -0.587 31.209 31.823 -0.044 0.000 0.895 116 V HN 0.797 nan 8.190 nan 0.000 0.438 117 G N 1.054 109.875 108.800 0.034 0.000 2.528 117 G HA2 -0.337 3.592 3.960 -0.052 0.000 0.262 117 G HA3 -0.337 3.592 3.960 -0.052 0.000 0.262 117 G C -0.131 174.797 174.900 0.045 0.000 1.200 117 G CA 0.478 45.602 45.100 0.040 0.000 0.951 117 G HN 0.843 nan 8.290 nan 0.000 0.566 118 Q N -0.465 119.368 119.800 0.055 0.000 2.330 118 Q HA 0.440 4.749 4.340 -0.052 0.000 0.279 118 Q C -0.181 175.875 176.000 0.094 0.000 1.024 118 Q CA -0.039 55.800 55.803 0.060 0.000 0.900 118 Q CB 0.659 29.428 28.738 0.052 0.000 1.221 118 Q HN 0.581 nan 8.270 nan 0.000 0.396 119 V N 3.315 123.285 119.914 0.093 0.000 2.555 119 V HA 0.495 4.584 4.120 -0.052 0.000 0.302 119 V C -0.181 175.977 176.094 0.108 0.000 1.038 119 V CA -0.542 61.843 62.300 0.140 0.000 0.887 119 V CB 1.984 33.889 31.823 0.138 0.000 0.991 119 V HN 0.985 nan 8.190 nan 0.000 0.434 120 T N 0.384 115.005 114.554 0.112 0.000 2.893 120 T HA 0.528 4.847 4.350 -0.052 0.000 0.293 120 T C -0.530 174.247 174.700 0.129 0.000 1.027 120 T CA -0.717 61.445 62.100 0.102 0.000 0.988 120 T CB 1.842 70.765 68.868 0.091 0.000 1.043 120 T HN 0.717 nan 8.240 nan 0.000 0.461 121 E N 1.577 121.849 120.200 0.120 0.000 2.415 121 E HA 0.022 4.341 4.350 -0.052 0.000 0.260 121 E C -0.510 176.197 176.600 0.179 0.000 1.016 121 E CA -0.270 56.215 56.400 0.142 0.000 0.924 121 E CB 0.350 30.113 29.700 0.104 0.000 0.961 121 E HN 0.777 nan 8.360 nan 0.000 0.459 122 Y N 5.397 125.747 120.300 0.084 0.000 2.479 122 Y HA 0.187 4.706 4.550 -0.052 0.000 0.283 122 Y C 1.055 177.034 175.900 0.133 0.000 1.109 122 Y CA 1.397 59.559 58.100 0.105 0.000 1.239 122 Y CB 0.447 38.993 38.460 0.143 0.000 1.108 122 Y HN 0.878 nan 8.280 nan 0.000 0.548 123 G N 0.759 109.674 108.800 0.191 0.000 2.509 123 G HA2 -0.365 3.564 3.960 -0.052 0.000 0.256 123 G HA3 -0.365 3.564 3.960 -0.052 0.000 0.256 123 G C -0.409 174.607 174.900 0.192 0.000 1.152 123 G CA -0.129 45.049 45.100 0.129 0.000 0.951 123 G HN 0.398 nan 8.290 nan 0.000 0.559 124 F N 1.373 121.321 119.950 -0.003 0.000 2.471 124 F HA 0.690 5.186 4.527 -0.053 0.000 0.353 124 F C 0.222 176.075 175.800 0.089 0.000 1.113 124 F CA 0.058 58.076 58.000 0.030 0.000 1.262 124 F CB 1.174 40.169 39.000 -0.009 0.000 1.146 124 F HN 0.832 nan 8.300 nan 0.000 0.578 125 L N 6.114 126.797 121.223 -0.900 0.000 2.549 125 L HA 0.325 4.634 4.340 -0.052 0.000 0.259 125 L C -1.624 174.706 176.870 -0.900 0.000 0.934 125 L CA -0.555 53.918 54.840 -0.611 0.000 0.865 125 L CB 1.758 43.658 42.059 -0.265 0.000 1.352 125 L HN 0.649 nan 8.230 nan 0.000 0.410 126 N N 4.296 122.648 118.700 -0.580 0.000 2.602 126 N HA 0.098 4.807 4.740 -0.052 0.000 0.238 126 N C 0.492 175.819 175.510 -0.305 0.000 1.084 126 N CA -0.260 52.566 53.050 -0.373 0.000 0.952 126 N CB 0.769 39.162 38.487 -0.155 0.000 1.244 126 N HN 0.807 nan 8.380 nan 0.000 0.512 127 L N 3.967 125.003 121.223 -0.312 0.000 1.993 127 L HA 0.241 4.550 4.340 -0.052 0.000 0.206 127 L C 1.319 178.074 176.870 -0.192 0.000 1.074 127 L CA 1.811 56.477 54.840 -0.291 0.000 0.746 127 L CB -0.701 41.202 42.059 -0.259 0.000 0.896 127 L HN 0.568 nan 8.230 nan 0.000 0.435 128 G N -2.226 106.493 108.800 -0.134 0.000 4.912 128 G HA2 0.438 4.366 3.960 -0.052 0.000 0.307 128 G HA3 0.438 4.366 3.960 -0.052 0.000 0.307 128 G C 0.750 175.612 174.900 -0.063 0.000 1.381 128 G CA 0.079 45.125 45.100 -0.090 0.000 1.057 128 G HN 0.865 nan 8.290 nan 0.000 0.593 129 G N 0.343 109.104 108.800 -0.065 0.000 2.166 129 G HA2 -0.268 3.661 3.960 -0.052 0.000 0.260 129 G HA3 -0.268 3.661 3.960 -0.052 0.000 0.260 129 G C 0.363 175.249 174.900 -0.023 0.000 0.986 129 G CA 0.670 45.750 45.100 -0.034 0.000 0.683 129 G HN 0.801 nan 8.290 nan 0.000 0.527 130 T N 1.887 116.412 114.554 -0.048 0.000 2.797 130 T HA 0.559 4.878 4.350 -0.052 0.000 0.279 130 T C -2.631 172.043 174.700 -0.044 0.000 0.991 130 T CA -1.089 60.993 62.100 -0.029 0.000 0.979 130 T CB 2.601 71.447 68.868 -0.038 0.000 0.943 130 T HN -0.004 nan 8.240 nan 0.000 0.444 131 P HA 0.360 nan 4.420 nan 0.000 0.271 131 P C -0.758 176.584 177.300 0.071 0.000 1.220 131 P CA -0.140 63.073 63.100 0.187 0.000 0.768 131 P CB 0.511 32.457 31.700 0.409 0.000 0.848 132 T N 3.247 117.696 114.554 -0.175 0.000 2.952 132 T HA 0.391 4.710 4.350 -0.052 0.000 0.305 132 T C -0.473 174.225 174.700 -0.002 0.000 1.064 132 T CA -0.796 61.259 62.100 -0.074 0.000 1.008 132 T CB 1.698 70.480 68.868 -0.143 0.000 1.078 132 T HN 0.191 nan 8.240 nan 0.000 0.459 133 K N 0.968 121.452 120.400 0.140 0.000 2.316 133 K HA 0.634 4.923 4.320 -0.052 0.000 0.234 133 K C -0.061 176.636 176.600 0.161 0.000 1.054 133 K CA -1.109 55.298 56.287 0.200 0.000 0.879 133 K CB 1.035 33.680 32.500 0.241 0.000 1.252 133 K HN 0.425 nan 8.250 nan 0.000 0.471 134 R N 0.070 120.678 120.500 0.181 0.000 3.656 134 R HA -0.141 4.168 4.340 -0.052 0.000 0.297 134 R C -0.590 175.824 176.300 0.191 0.000 1.166 134 R CA 0.625 56.834 56.100 0.182 0.000 0.799 134 R CB -1.678 28.745 30.300 0.204 0.000 1.285 134 R HN 0.555 nan 8.270 nan 0.000 0.477 135 M N 1.208 120.940 119.600 0.220 0.000 2.216 135 M HA 0.369 4.818 4.480 -0.052 0.000 0.356 135 M C 0.636 177.109 176.300 0.289 0.000 1.205 135 M CA -0.116 55.346 55.300 0.270 0.000 1.122 135 M CB 1.036 33.852 32.600 0.360 0.000 1.571 135 M HN 0.052 nan 8.290 nan 0.000 0.464 136 L N 3.412 124.771 121.223 0.227 0.000 2.331 136 L HA 0.615 4.924 4.340 -0.052 0.000 0.275 136 L C -0.212 176.635 176.870 -0.039 0.000 1.022 136 L CA -0.479 54.466 54.840 0.175 0.000 0.812 136 L CB 1.839 44.030 42.059 0.220 0.000 1.257 136 L HN 0.578 nan 8.230 nan 0.000 0.435 137 M N 3.068 122.591 119.600 -0.130 0.000 2.464 137 M HA 0.498 4.947 4.480 -0.052 0.000 0.308 137 M C -1.541 174.584 176.300 -0.291 0.000 1.127 137 M CA -0.499 54.453 55.300 -0.580 0.000 0.913 137 M CB 2.189 34.489 32.600 -0.500 0.000 1.689 137 M HN 0.513 nan 8.290 nan 0.000 0.445 138 Y N 0.236 120.390 120.300 -0.244 0.000 2.638 138 Y HA 0.493 5.012 4.550 -0.052 0.000 0.335 138 Y C -0.905 174.961 175.900 -0.056 0.000 1.155 138 Y CA -1.513 56.528 58.100 -0.097 0.000 1.046 138 Y CB 0.589 39.019 38.460 -0.051 0.000 1.303 138 Y HN 0.586 nan 8.280 nan 0.000 0.460 139 N N 1.117 119.918 118.700 0.168 0.000 2.470 139 N HA 0.392 5.101 4.740 -0.052 0.000 0.268 139 N C -1.851 173.860 175.510 0.335 0.000 1.136 139 N CA 0.037 53.182 53.050 0.158 0.000 0.961 139 N CB 0.410 38.972 38.487 0.124 0.000 1.067 139 N HN 0.588 nan 8.380 nan 0.000 0.468 140 F N 4.982 124.981 119.950 0.081 0.000 3.090 140 F HA 0.362 4.859 4.527 -0.051 0.000 0.381 140 F C -2.600 173.233 175.800 0.056 0.000 1.231 140 F CA -2.323 55.745 58.000 0.112 0.000 1.177 140 F CB 1.270 40.405 39.000 0.226 0.000 1.598 140 F HN 0.360 nan 8.300 nan 0.000 0.589 141 P HA 0.190 nan 4.420 nan 0.000 0.271 141 P C 0.013 177.016 177.300 -0.495 0.000 1.226 141 P CA 0.924 63.874 63.100 -0.251 0.000 0.765 141 P CB 1.091 32.718 31.700 -0.121 0.000 0.835 148 G N 1.080 110.126 108.800 0.410 0.000 2.143 148 G HA2 0.224 4.153 3.960 -0.052 0.000 0.175 148 G HA3 0.224 4.153 3.960 -0.052 0.000 0.175 148 G C 0.602 175.616 174.900 0.190 0.000 1.004 148 G CA 0.714 45.974 45.100 0.266 0.000 0.671 148 G HN 1.950 nan 8.290 nan 0.000 0.512 149 G N -0.746 108.168 108.800 0.191 0.000 2.562 149 G HA2 0.497 4.426 3.960 -0.052 0.000 0.233 149 G HA3 0.497 4.426 3.960 -0.052 0.000 0.233 149 G C 0.261 175.196 174.900 0.059 0.000 1.266 149 G CA 0.491 45.632 45.100 0.069 0.000 0.852 149 G HN 1.068 nan 8.290 nan 0.000 0.581 150 V N 2.595 122.509 119.914 -0.000 0.000 2.394 150 V HA 0.271 4.359 4.120 -0.052 0.000 0.282 150 V C 0.093 176.177 176.094 -0.018 0.000 1.031 150 V CA -0.738 61.568 62.300 0.010 0.000 0.881 150 V CB 1.274 33.093 31.823 -0.006 0.000 0.982 150 V HN 0.621 nan 8.190 nan 0.000 0.451 151 L N 7.032 128.250 121.223 -0.009 0.000 2.265 151 L HA 0.669 4.978 4.340 -0.052 0.000 0.288 151 L C -0.276 176.602 176.870 0.014 0.000 1.058 151 L CA 0.647 55.444 54.840 -0.071 0.000 0.809 151 L CB 0.696 42.694 42.059 -0.102 0.000 1.179 151 L HN 0.673 nan 8.230 nan 0.000 0.429 152 M N 3.313 122.935 119.600 0.037 0.000 2.631 152 M HA 0.641 5.090 4.480 -0.052 0.000 0.288 152 M C -0.512 175.851 176.300 0.104 0.000 1.260 152 M CA -0.532 54.847 55.300 0.132 0.000 0.842 152 M CB 2.604 35.361 32.600 0.263 0.000 1.743 152 M HN 0.660 nan 8.290 nan 0.000 0.461 153 S N -1.133 114.616 115.700 0.082 0.000 2.685 153 S HA 0.576 5.015 4.470 -0.052 0.000 0.282 153 S C -0.753 173.781 174.600 -0.110 0.000 1.159 153 S CA -0.903 57.308 58.200 0.018 0.000 0.833 153 S CB 1.442 64.635 63.200 -0.012 0.000 1.151 153 S HN 0.611 nan 8.310 nan 0.000 0.485 154 T N 1.778 116.259 114.554 -0.121 0.000 2.822 154 T HA 0.417 4.736 4.350 -0.052 0.000 0.288 154 T C 1.494 175.871 174.700 -0.537 0.000 0.991 154 T CA 1.258 63.202 62.100 -0.259 0.000 1.176 154 T CB -0.565 68.247 68.868 -0.093 0.000 0.951 154 T HN 1.864 nan 8.240 nan 0.000 0.526 155 G N 3.322 111.382 108.800 -1.233 0.000 2.166 155 G HA2 -0.282 3.647 3.960 -0.052 0.000 0.260 155 G HA3 -0.282 3.647 3.960 -0.052 0.000 0.260 155 G C -0.021 174.547 174.900 -0.552 0.000 0.986 155 G CA 0.386 44.917 45.100 -0.948 0.000 0.683 155 G HN 0.695 nan 8.290 nan 0.000 0.527 156 K N -0.556 119.481 120.400 -0.604 0.000 2.482 156 K HA 0.577 4.866 4.320 -0.052 0.000 0.251 156 K C -0.799 175.877 176.600 0.126 0.000 0.936 156 K CA -0.924 55.326 56.287 -0.062 0.000 0.791 156 K CB 3.160 35.628 32.500 -0.054 0.000 1.213 156 K HN 0.006 nan 8.250 nan 0.000 0.428 157 V N 5.038 125.093 119.914 0.235 0.000 2.333 157 V HA 0.105 4.194 4.120 -0.052 0.000 0.274 157 V C 0.811 176.989 176.094 0.140 0.000 1.028 157 V CA -0.489 61.934 62.300 0.206 0.000 0.851 157 V CB 1.036 32.972 31.823 0.188 0.000 1.000 157 V HN 0.709 nan 8.190 nan 0.000 0.456 158 L N 3.731 125.020 121.223 0.111 0.000 2.202 158 L HA 0.460 4.769 4.340 -0.052 0.000 0.205 158 L C 1.084 178.026 176.870 0.120 0.000 1.083 158 L CA 1.414 56.313 54.840 0.099 0.000 0.790 158 L CB -1.006 41.099 42.059 0.076 0.000 0.942 158 L HN 0.792 nan 8.230 nan 0.000 0.452 159 G N -0.849 108.024 108.800 0.121 0.000 2.430 159 G HA2 0.449 4.378 3.960 -0.052 0.000 0.300 159 G HA3 0.449 4.378 3.960 -0.052 0.000 0.300 159 G C -1.674 173.309 174.900 0.138 0.000 1.330 159 G CA -0.484 44.705 45.100 0.148 0.000 0.813 159 G HN -0.182 nan 8.290 nan 0.000 0.487 160 I N 0.751 121.415 120.570 0.156 0.000 2.465 160 I HA 0.306 4.444 4.170 -0.052 0.000 0.291 160 I C -0.264 175.973 176.117 0.199 0.000 1.014 160 I CA -0.744 60.648 61.300 0.154 0.000 1.093 160 I CB 1.493 39.569 38.000 0.127 0.000 1.267 160 I HN 0.719 nan 8.210 nan 0.000 0.431 161 H N 5.446 124.593 119.070 0.127 0.000 2.848 161 H HA 0.289 4.813 4.556 -0.053 0.000 0.317 161 H C 0.640 176.101 175.328 0.223 0.000 1.046 161 H CA 0.216 56.367 56.048 0.172 0.000 1.470 161 H CB 0.975 30.800 29.762 0.104 0.000 1.483 161 H HN 0.375 nan 8.280 nan 0.000 0.548 162 V N 1.703 121.541 119.914 -0.127 0.000 3.502 162 V HA 0.610 4.699 4.120 -0.052 0.000 0.288 162 V C 0.775 176.798 176.094 -0.118 0.000 1.461 162 V CA 0.590 62.918 62.300 0.048 0.000 1.029 162 V CB 0.129 31.992 31.823 0.067 0.000 0.843 162 V HN 0.903 nan 8.190 nan 0.000 0.438 163 G N -1.646 106.911 108.800 -0.406 0.000 2.340 163 G HA2 0.690 4.619 3.960 -0.052 0.000 0.299 163 G HA3 0.690 4.619 3.960 -0.052 0.000 0.299 163 G C -0.404 174.517 174.900 0.034 0.000 1.291 163 G CA 0.246 45.251 45.100 -0.158 0.000 0.841 163 G HN 1.368 nan 8.290 nan 0.000 0.500 164 G N -0.890 108.004 108.800 0.157 0.000 2.404 164 G HA2 0.534 4.462 3.960 -0.052 0.000 0.253 164 G HA3 0.534 4.462 3.960 -0.052 0.000 0.253 164 G C -1.651 173.339 174.900 0.150 0.000 1.253 164 G CA 0.540 45.819 45.100 0.299 0.000 0.917 164 G HN 1.811 nan 8.290 nan 0.000 0.480 165 N N -0.684 118.078 118.700 0.103 0.000 5.454 165 N HA 0.437 5.146 4.740 -0.052 0.000 0.147 165 N C 0.927 176.319 175.510 -0.197 0.000 1.088 165 N CA 1.288 54.321 53.050 -0.028 0.000 1.058 165 N CB 0.551 39.022 38.487 -0.027 0.000 1.552 165 N HN 2.298 nan 8.380 nan 0.000 1.053 166 G N 3.103 111.743 108.800 -0.267 0.000 3.327 166 G HA2 -0.382 3.547 3.960 -0.052 0.000 0.227 166 G HA3 -0.382 3.547 3.960 -0.052 0.000 0.227 166 G C 0.492 175.086 174.900 -0.509 0.000 1.287 166 G CA 1.299 46.093 45.100 -0.510 0.000 0.953 166 G HN 0.781 nan 8.290 nan 0.000 0.549 167 H N -0.144 118.929 119.070 0.004 0.000 3.622 167 H HA 0.350 4.875 4.556 -0.052 0.000 0.259 167 H C 0.896 176.234 175.328 0.018 0.000 1.145 167 H CA 0.513 56.565 56.048 0.007 0.000 1.178 167 H CB 0.752 30.517 29.762 0.005 0.000 1.542 167 H HN 0.527 nan 8.280 nan 0.000 0.586 168 Q N 0.745 120.585 119.800 0.067 0.000 2.356 168 Q HA 0.595 4.904 4.340 -0.052 0.000 0.270 168 Q C -0.413 175.535 176.000 -0.087 0.000 1.058 168 Q CA -0.813 54.936 55.803 -0.091 0.000 0.802 168 Q CB 3.176 31.793 28.738 -0.202 0.000 1.303 168 Q HN 0.358 nan 8.270 nan 0.000 0.444 169 G N 1.360 109.955 108.800 -0.341 0.000 2.482 169 G HA2 0.722 4.651 3.960 -0.052 0.000 0.317 169 G HA3 0.722 4.651 3.960 -0.052 0.000 0.317 169 G C -1.453 172.740 174.900 -1.179 0.000 1.241 169 G CA -0.316 44.622 45.100 -0.269 0.000 0.967 169 G HN 0.385 nan 8.290 nan 0.000 0.482 170 F N 0.474 120.061 119.950 -0.606 0.000 2.507 170 F HA 0.636 5.131 4.527 -0.053 0.000 0.325 170 F C 0.523 176.168 175.800 -0.258 0.000 1.116 170 F CA -0.624 57.071 58.000 -0.509 0.000 0.930 170 F CB 2.777 41.554 39.000 -0.371 0.000 1.146 170 F HN 0.294 nan 8.300 nan 0.000 0.447 171 S N 1.327 117.121 115.700 0.156 0.000 2.513 171 S HA 0.781 5.220 4.470 -0.052 0.000 0.299 171 S C -0.571 174.142 174.600 0.188 0.000 1.087 171 S CA -0.783 57.553 58.200 0.227 0.000 1.012 171 S CB 1.753 65.163 63.200 0.350 0.000 1.044 171 S HN 0.740 nan 8.310 nan 0.000 0.485 172 A N 2.142 125.054 122.820 0.154 0.000 2.409 172 A HA 0.649 4.938 4.320 -0.052 0.000 0.267 172 A C 0.510 178.206 177.584 0.187 0.000 1.127 172 A CA -0.430 51.697 52.037 0.150 0.000 0.795 172 A CB -0.207 18.859 19.000 0.109 0.000 1.061 172 A HN 1.031 nan 8.150 nan 0.000 0.502 173 A N 2.238 125.179 122.820 0.202 0.000 2.477 173 A HA 0.444 4.733 4.320 -0.052 0.000 0.246 173 A C -0.072 177.662 177.584 0.251 0.000 1.078 173 A CA -0.193 51.960 52.037 0.193 0.000 0.770 173 A CB -0.058 19.037 19.000 0.159 0.000 1.011 173 A HN 1.146 nan 8.150 nan 0.000 0.494 174 L N 4.135 125.484 121.223 0.210 0.000 2.288 174 L HA 0.414 4.723 4.340 -0.052 0.000 0.283 174 L C -0.474 176.468 176.870 0.120 0.000 1.072 174 L CA 0.194 55.197 54.840 0.272 0.000 0.862 174 L CB -0.093 42.116 42.059 0.249 0.000 1.245 174 L HN 0.603 nan 8.230 nan 0.000 0.432 175 L N 3.915 125.031 121.223 -0.177 0.000 2.343 175 L HA 0.379 4.687 4.340 -0.052 0.000 0.275 175 L C 1.528 178.222 176.870 -0.292 0.000 1.056 175 L CA -0.547 54.038 54.840 -0.424 0.000 0.804 175 L CB 1.139 42.671 42.059 -0.880 0.000 1.203 175 L HN 0.550 nan 8.230 nan 0.000 0.440 176 K N 1.162 121.507 120.400 -0.093 0.000 2.063 176 K HA -0.203 4.086 4.320 -0.052 0.000 0.208 176 K C 1.981 178.604 176.600 0.039 0.000 1.048 176 K CA 1.688 57.995 56.287 0.034 0.000 0.928 176 K CB -0.050 32.461 32.500 0.018 0.000 0.713 176 K HN 0.783 nan 8.250 nan 0.000 0.442 177 H N -1.656 117.336 119.070 -0.129 0.000 2.524 177 H HA -0.106 4.419 4.556 -0.052 0.000 0.282 177 H C 1.009 176.307 175.328 -0.050 0.000 1.016 177 H CA 0.695 56.687 56.048 -0.093 0.000 1.270 177 H CB -0.308 29.394 29.762 -0.101 0.000 1.394 177 H HN 0.211 nan 8.280 nan 0.000 0.568 178 Y N 0.531 120.544 120.300 -0.479 0.000 2.569 178 Y HA -0.034 4.483 4.550 -0.055 0.000 0.293 178 Y C 0.766 176.218 175.900 -0.747 0.000 1.144 178 Y CA 0.239 57.958 58.100 -0.635 0.000 1.321 178 Y CB -0.504 37.479 38.460 -0.795 0.000 0.982 178 Y HN 0.145 nan 8.280 nan 0.000 0.558 179 F N -0.174 119.767 119.950 -0.015 0.000 2.855 179 F HA 0.287 4.777 4.527 -0.062 0.000 0.317 179 F C -0.145 175.550 175.800 -0.175 0.000 1.169 179 F CA -0.460 57.489 58.000 -0.086 0.000 1.299 179 F CB -0.062 38.904 39.000 -0.057 0.000 0.962 179 F HN -0.160 nan 8.300 nan 0.000 0.506 180 N N 0.000 118.698 118.700 -0.003 0.000 1.763 180 N HA 0.000 4.709 4.740 -0.052 0.000 0.220 180 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 180 N CB 0.000 38.444 38.487 -0.072 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667