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 2ztz_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 PTRAGQCGGV 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 4.073 3.960 0.188 0.000 0.244 1 G C 0.000 174.965 174.900 0.109 0.000 0.946 1 G CA 0.000 45.135 45.100 0.059 0.000 0.502 2 P HA 0.105 nan 4.420 nan 0.000 0.217 2 P C 2.184 179.542 177.300 0.096 0.000 1.150 2 P CA 2.086 65.225 63.100 0.066 0.000 0.832 2 P CB 0.023 31.736 31.700 0.022 0.000 0.787 3 A N -1.295 121.580 122.820 0.091 0.000 1.933 3 A HA -0.190 4.242 4.320 0.188 0.000 0.218 3 A C 2.115 179.825 177.584 0.209 0.000 1.175 3 A CA 1.238 53.346 52.037 0.119 0.000 0.628 3 A CB -1.762 17.282 19.000 0.072 0.000 0.814 3 A HN 0.185 nan 8.150 nan 0.000 0.444 4 F N 0.762 120.717 119.950 0.008 0.000 2.113 4 F HA -0.144 4.495 4.527 0.187 0.000 0.297 4 F C 2.413 178.163 175.800 -0.083 0.000 1.103 4 F CA 1.857 59.824 58.000 -0.055 0.000 1.248 4 F CB -0.048 38.892 39.000 -0.101 0.000 0.999 4 F HN 0.294 nan 8.300 nan 0.000 0.475 5 E N -0.065 120.136 120.200 0.001 0.000 2.085 5 E HA -0.275 4.187 4.350 0.188 0.000 0.194 5 E C 2.074 178.603 176.600 -0.118 0.000 0.994 5 E CA 1.655 57.977 56.400 -0.129 0.000 0.801 5 E CB -0.678 29.024 29.700 0.005 0.000 0.743 5 E HN 0.515 nan 8.360 nan 0.000 0.453 6 F N 1.801 121.661 119.950 -0.150 0.000 2.102 6 F HA -0.151 4.482 4.527 0.177 0.000 0.298 6 F C 2.365 178.051 175.800 -0.190 0.000 1.105 6 F CA 1.397 59.296 58.000 -0.169 0.000 1.239 6 F CB -0.384 38.532 39.000 -0.140 0.000 0.991 6 F HN -0.060 nan 8.300 nan 0.000 0.474 7 A N 0.032 122.804 122.820 -0.080 0.000 1.865 7 A HA -0.176 4.257 4.320 0.188 0.000 0.217 7 A C 2.325 179.808 177.584 -0.168 0.000 1.191 7 A CA 2.287 54.263 52.037 -0.102 0.000 0.623 7 A CB -1.470 17.621 19.000 0.153 0.000 0.826 7 A HN 0.281 nan 8.150 nan 0.000 0.444 8 V N -0.168 119.503 119.914 -0.405 0.000 2.287 8 V HA -0.276 3.957 4.120 0.188 0.000 0.248 8 V C 3.055 178.985 176.094 -0.274 0.000 1.053 8 V CA 2.092 64.134 62.300 -0.431 0.000 1.027 8 V CB -1.286 30.058 31.823 -0.798 0.000 0.646 8 V HN 0.642 nan 8.190 nan 0.000 0.447 9 A N -0.643 121.983 122.820 -0.323 0.000 1.933 9 A HA -0.257 4.176 4.320 0.188 0.000 0.218 9 A C 2.150 179.544 177.584 -0.317 0.000 1.175 9 A CA 2.354 54.223 52.037 -0.280 0.000 0.628 9 A CB -0.519 18.318 19.000 -0.272 0.000 0.814 9 A HN 0.488 nan 8.150 nan 0.000 0.444 10 M N -0.900 118.412 119.600 -0.480 0.000 2.099 10 M HA -0.066 4.526 4.480 0.188 0.000 0.262 10 M C 1.895 178.038 176.300 -0.262 0.000 1.067 10 M CA 1.755 56.763 55.300 -0.487 0.000 1.124 10 M CB -0.473 31.685 32.600 -0.737 0.000 1.353 10 M HN 0.285 nan 8.290 nan 0.000 0.410 11 M N -0.116 119.373 119.600 -0.184 0.000 2.159 11 M HA -0.175 4.418 4.480 0.188 0.000 0.263 11 M C 1.997 178.254 176.300 -0.072 0.000 1.063 11 M CA 1.724 56.963 55.300 -0.100 0.000 1.110 11 M CB -1.310 31.270 32.600 -0.032 0.000 1.374 11 M HN 0.299 nan 8.290 nan 0.000 0.411 12 K N -0.690 119.663 120.400 -0.077 0.000 2.148 12 K HA -0.142 4.291 4.320 0.188 0.000 0.204 12 K C 2.192 178.765 176.600 -0.045 0.000 1.050 12 K CA 0.966 57.222 56.287 -0.052 0.000 0.942 12 K CB -0.034 32.428 32.500 -0.063 0.000 0.724 12 K HN 0.056 nan 8.250 nan 0.000 0.446 13 R N 0.722 121.180 120.500 -0.070 0.000 2.112 13 R HA 0.056 4.509 4.340 0.188 0.000 0.216 13 R C 0.705 177.006 176.300 0.003 0.000 1.080 13 R CA 1.349 57.428 56.100 -0.035 0.000 0.996 13 R CB 0.241 30.506 30.300 -0.059 0.000 0.902 13 R HN 0.091 nan 8.270 nan 0.000 0.449 14 N N -1.195 117.479 118.700 -0.044 0.000 2.159 14 N HA 0.083 4.936 4.740 0.188 0.000 0.217 14 N C -0.959 174.495 175.510 -0.093 0.000 1.223 14 N CA 0.156 53.176 53.050 -0.051 0.000 0.896 14 N CB 1.181 39.597 38.487 -0.118 0.000 1.064 14 N HN 0.141 nan 8.380 nan 0.000 0.518 15 S N -0.275 115.389 115.700 -0.060 0.000 2.690 15 S HA 0.821 5.404 4.470 0.188 0.000 0.291 15 S C 0.060 174.664 174.600 0.006 0.000 1.138 15 S CA -0.453 57.715 58.200 -0.053 0.000 1.013 15 S CB 1.932 65.093 63.200 -0.065 0.000 1.053 15 S HN 0.116 nan 8.310 nan 0.000 0.539 16 S N 0.165 115.875 115.700 0.017 0.000 2.656 16 S HA 0.681 5.264 4.470 0.188 0.000 0.273 16 S C -1.083 173.545 174.600 0.047 0.000 1.168 16 S CA -0.907 57.321 58.200 0.047 0.000 0.817 16 S CB 1.045 64.298 63.200 0.088 0.000 1.146 16 S HN 0.747 nan 8.310 nan 0.000 0.475 17 T N 1.281 115.867 114.554 0.054 0.000 2.758 17 T HA 0.677 5.140 4.350 0.188 0.000 0.285 17 T C -0.873 173.877 174.700 0.083 0.000 0.981 17 T CA -0.411 61.726 62.100 0.062 0.000 0.965 17 T CB 1.104 69.996 68.868 0.039 0.000 0.927 17 T HN 0.582 nan 8.240 nan 0.000 0.448 18 V N 4.160 124.149 119.914 0.126 0.000 2.680 18 V HA 0.529 4.762 4.120 0.188 0.000 0.309 18 V C -0.322 175.891 176.094 0.198 0.000 1.052 18 V CA -0.922 61.468 62.300 0.150 0.000 0.908 18 V CB 2.213 34.131 31.823 0.159 0.000 1.001 18 V HN 0.718 nan 8.190 nan 0.000 0.431 19 K N 2.434 122.929 120.400 0.159 0.000 2.345 19 K HA 0.680 5.113 4.320 0.188 0.000 0.255 19 K C -0.328 176.389 176.600 0.194 0.000 0.934 19 K CA -0.526 55.862 56.287 0.170 0.000 0.801 19 K CB 2.291 34.841 32.500 0.083 0.000 1.137 19 K HN 0.911 nan 8.250 nan 0.000 0.424 20 T N -1.308 113.415 114.554 0.282 0.000 2.841 20 T HA 0.254 4.717 4.350 0.188 0.000 0.276 20 T C 0.858 175.691 174.700 0.223 0.000 1.003 20 T CA -0.694 61.551 62.100 0.242 0.000 0.995 20 T CB 1.015 70.049 68.868 0.277 0.000 1.260 20 T HN 0.394 nan 8.240 nan 0.000 0.581 21 E N -0.595 119.731 120.200 0.211 0.000 2.409 21 E HA 0.054 4.516 4.350 0.188 0.000 0.198 21 E C 0.563 177.149 176.600 -0.024 0.000 1.024 21 E CA 0.946 57.391 56.400 0.075 0.000 0.861 21 E CB -0.383 29.335 29.700 0.030 0.000 0.788 21 E HN 0.648 nan 8.360 nan 0.000 0.521 22 Y N -0.899 119.504 120.300 0.170 0.000 2.457 22 Y HA 0.392 5.057 4.550 0.191 0.000 0.263 22 Y C 1.030 177.076 175.900 0.244 0.000 1.164 22 Y CA 0.403 58.628 58.100 0.209 0.000 1.274 22 Y CB 1.059 39.663 38.460 0.240 0.000 1.097 22 Y HN 0.011 nan 8.280 nan 0.000 0.523 23 G N -0.158 108.827 108.800 0.308 0.000 2.359 23 G HA2 0.113 4.186 3.960 0.188 0.000 0.293 23 G HA3 0.113 4.186 3.960 0.188 0.000 0.293 23 G C -1.787 172.986 174.900 -0.212 0.000 1.300 23 G CA -1.089 43.987 45.100 -0.040 0.000 0.888 23 G HN -0.074 nan 8.290 nan 0.000 0.541 24 E N -0.467 119.408 120.200 -0.542 0.000 2.158 24 E HA 0.694 5.156 4.350 0.188 0.000 0.271 24 E C -1.275 174.938 176.600 -0.644 0.000 0.911 24 E CA -0.677 55.514 56.400 -0.349 0.000 0.767 24 E CB 0.972 30.567 29.700 -0.175 0.000 1.120 24 E HN 0.294 nan 8.360 nan 0.000 0.405 25 F N 0.968 120.956 119.950 0.063 0.000 2.593 25 F HA 0.349 4.993 4.527 0.195 0.000 0.320 25 F C 0.413 176.239 175.800 0.044 0.000 1.060 25 F CA -0.866 57.171 58.000 0.062 0.000 0.940 25 F CB 2.077 41.103 39.000 0.043 0.000 1.268 25 F HN 0.195 nan 8.300 nan 0.000 0.475 26 T N 2.875 117.563 114.554 0.224 0.000 2.897 26 T HA 0.477 4.939 4.350 0.188 0.000 0.294 26 T C -0.560 174.210 174.700 0.117 0.000 1.004 26 T CA -0.219 61.951 62.100 0.117 0.000 1.106 26 T CB 0.578 69.481 68.868 0.059 0.000 0.949 26 T HN 0.538 nan 8.240 nan 0.000 0.520 27 M N 3.789 123.424 119.600 0.058 0.000 2.267 27 M HA 0.525 5.118 4.480 0.188 0.000 0.289 27 M C -1.961 174.305 176.300 -0.055 0.000 1.043 27 M CA -1.024 54.288 55.300 0.019 0.000 0.928 27 M CB 1.533 34.158 32.600 0.041 0.000 1.613 27 M HN 0.449 nan 8.290 nan 0.000 0.450 28 L N 4.698 125.861 121.223 -0.099 0.000 2.272 28 L HA 0.749 5.202 4.340 0.188 0.000 0.289 28 L C -0.035 176.597 176.870 -0.396 0.000 1.032 28 L CA 0.181 54.903 54.840 -0.196 0.000 0.810 28 L CB 1.525 43.504 42.059 -0.133 0.000 1.205 28 L HN 0.759 nan 8.230 nan 0.000 0.422 29 G N 5.064 113.413 108.800 -0.753 0.000 2.390 29 G HA2 0.394 4.467 3.960 0.188 0.000 0.270 29 G HA3 0.394 4.467 3.960 0.188 0.000 0.270 29 G C 0.587 175.004 174.900 -0.805 0.000 1.211 29 G CA -0.474 43.597 45.100 -1.715 0.000 0.842 29 G HN 0.603 nan 8.290 nan 0.000 0.519 30 I N 0.909 121.186 120.570 -0.487 0.000 2.685 30 I HA 0.228 4.511 4.170 0.188 0.000 0.251 30 I C 0.493 176.688 176.117 0.131 0.000 1.102 30 I CA 0.884 62.043 61.300 -0.235 0.000 1.442 30 I CB -1.062 36.578 38.000 -0.601 0.000 1.194 30 I HN 0.641 nan 8.210 nan 0.000 0.448 31 Y N -1.134 119.253 120.300 0.145 0.000 2.687 31 Y HA 0.417 5.071 4.550 0.174 0.000 0.338 31 Y C -0.225 175.902 175.900 0.378 0.000 1.189 31 Y CA -1.702 56.544 58.100 0.243 0.000 1.097 31 Y CB 0.178 38.729 38.460 0.151 0.000 1.342 31 Y HN 0.090 nan 8.280 nan 0.000 0.461 32 D N 0.827 121.272 120.400 0.074 0.000 3.574 32 D HA -0.287 4.466 4.640 0.188 0.000 0.153 32 D C 0.169 176.392 176.300 -0.129 0.000 0.965 32 D CA 2.219 56.170 54.000 -0.082 0.000 1.047 32 D CB -0.478 40.202 40.800 -0.200 0.000 0.492 32 D HN 0.818 nan 8.370 nan 0.000 0.492 33 R N -0.644 119.717 120.500 -0.231 0.000 2.633 33 R HA 0.291 4.744 4.340 0.188 0.000 0.348 33 R C -0.682 175.528 176.300 -0.149 0.000 1.100 33 R CA -0.199 55.735 56.100 -0.276 0.000 1.068 33 R CB 0.119 30.206 30.300 -0.356 0.000 1.351 33 R HN 0.224 nan 8.270 nan 0.000 0.575 34 W N 0.489 121.846 121.300 0.095 0.000 2.390 34 W HA 0.657 5.422 4.660 0.175 0.000 0.312 34 W C 0.241 176.856 176.519 0.161 0.000 1.123 34 W CA -0.467 56.949 57.345 0.118 0.000 1.202 34 W CB 1.280 30.767 29.460 0.045 0.000 1.251 34 W HN 0.067 nan 8.180 nan 0.000 0.511 35 A N 1.949 124.998 122.820 0.381 0.000 2.483 35 A HA 0.945 5.377 4.320 0.188 0.000 0.286 35 A C -1.507 176.209 177.584 0.220 0.000 1.207 35 A CA -0.747 51.354 52.037 0.107 0.000 0.764 35 A CB 1.431 20.450 19.000 0.031 0.000 1.341 35 A HN 0.352 nan 8.150 nan 0.000 0.428 36 V N -0.076 119.900 119.914 0.103 0.000 2.841 36 V HA 0.632 4.865 4.120 0.188 0.000 0.310 36 V C -0.738 175.372 176.094 0.027 0.000 1.090 36 V CA -0.293 62.082 62.300 0.125 0.000 0.930 36 V CB 1.572 33.514 31.823 0.198 0.000 1.014 36 V HN 0.795 nan 8.190 nan 0.000 0.425 37 L N 3.223 124.430 121.223 -0.027 0.000 2.359 37 L HA 0.625 5.078 4.340 0.188 0.000 0.256 37 L C -2.749 174.005 176.870 -0.193 0.000 1.026 37 L CA -2.113 52.643 54.840 -0.141 0.000 0.828 37 L CB 3.269 45.176 42.059 -0.252 0.000 1.406 37 L HN 0.395 nan 8.230 nan 0.000 0.413 38 P HA 0.127 nan 4.420 nan 0.000 0.271 38 P C -0.039 177.007 177.300 -0.423 0.000 1.216 38 P CA -0.229 62.658 63.100 -0.355 0.000 0.776 38 P CB 0.718 32.056 31.700 -0.604 0.000 0.881 39 R N 3.161 123.513 120.500 -0.245 0.000 2.105 39 R HA -0.204 4.248 4.340 0.188 0.000 0.239 39 R C 1.889 178.067 176.300 -0.203 0.000 1.135 39 R CA 1.568 57.561 56.100 -0.179 0.000 0.967 39 R CB -0.479 29.776 30.300 -0.077 0.000 0.861 39 R HN 0.674 nan 8.270 nan 0.000 0.442 40 H N -1.540 117.463 119.070 -0.112 0.000 2.559 40 H HA 0.092 4.769 4.556 0.202 0.000 0.273 40 H C 1.421 176.654 175.328 -0.158 0.000 1.000 40 H CA 0.752 56.739 56.048 -0.102 0.000 1.195 40 H CB -0.024 29.745 29.762 0.011 0.000 1.368 40 H HN 0.309 nan 8.280 nan 0.000 0.592 41 A N 1.752 124.237 122.820 -0.560 0.000 2.015 41 A HA -0.115 4.318 4.320 0.188 0.000 0.219 41 A C 1.283 178.683 177.584 -0.308 0.000 1.163 41 A CA 0.666 52.243 52.037 -0.768 0.000 0.646 41 A CB -0.348 17.815 19.000 -1.395 0.000 0.806 41 A HN 0.474 nan 8.150 nan 0.000 0.448 42 K N -0.804 119.413 120.400 -0.306 0.000 3.490 42 K HA -0.129 4.304 4.320 0.188 0.000 0.273 42 K C -2.388 174.135 176.600 -0.128 0.000 0.916 42 K CA 0.439 56.566 56.287 -0.267 0.000 0.718 42 K CB -1.613 30.559 32.500 -0.546 0.000 1.477 42 K HN 0.511 nan 8.250 nan 0.000 0.452 43 P HA -0.044 nan 4.420 nan 0.000 0.268 43 P C 0.639 177.946 177.300 0.012 0.000 1.208 43 P CA 0.300 63.389 63.100 -0.019 0.000 0.777 43 P CB 0.873 32.553 31.700 -0.033 0.000 0.875 44 G N 1.542 110.369 108.800 0.047 0.000 2.702 44 G HA2 0.403 4.475 3.960 0.188 0.000 0.254 44 G HA3 0.403 4.475 3.960 0.188 0.000 0.254 44 G C -1.678 173.237 174.900 0.026 0.000 1.380 44 G CA -0.931 44.197 45.100 0.047 0.000 1.042 44 G HN 0.265 nan 8.290 nan 0.000 0.557 45 P HA 0.057 nan 4.420 nan 0.000 0.226 45 P C 0.623 177.926 177.300 0.005 0.000 1.153 45 P CA 1.221 64.326 63.100 0.009 0.000 0.777 45 P CB 0.021 31.727 31.700 0.009 0.000 0.794 46 T N -2.299 112.264 114.554 0.016 0.000 2.903 46 T HA 0.687 5.150 4.350 0.188 0.000 0.299 46 T C -0.203 174.514 174.700 0.028 0.000 1.093 46 T CA -0.956 61.152 62.100 0.013 0.000 1.002 46 T CB 2.003 70.878 68.868 0.011 0.000 1.127 46 T HN 0.022 nan 8.240 nan 0.000 0.488 47 I N -0.775 119.812 120.570 0.028 0.000 3.206 47 I HA 0.721 5.003 4.170 0.188 0.000 0.313 47 I C -1.363 174.781 176.117 0.044 0.000 1.103 47 I CA -1.907 59.422 61.300 0.048 0.000 0.985 47 I CB 2.009 40.041 38.000 0.052 0.000 1.240 47 I HN 0.553 nan 8.210 nan 0.000 0.464 48 L N 2.898 124.156 121.223 0.059 0.000 2.305 48 L HA 0.548 5.001 4.340 0.188 0.000 0.284 48 L C -0.634 176.270 176.870 0.057 0.000 1.013 48 L CA -0.393 54.476 54.840 0.048 0.000 0.819 48 L CB 1.694 43.780 42.059 0.046 0.000 1.227 48 L HN 0.630 nan 8.230 nan 0.000 0.417 49 M N 4.952 124.580 119.600 0.046 0.000 2.190 49 M HA 0.353 4.946 4.480 0.188 0.000 0.312 49 M C -0.476 175.849 176.300 0.041 0.000 0.990 49 M CA -0.301 55.032 55.300 0.054 0.000 0.927 49 M CB 0.881 33.515 32.600 0.057 0.000 1.571 49 M HN 0.569 nan 8.290 nan 0.000 0.427 50 N N 3.820 122.546 118.700 0.043 0.000 2.714 50 N HA -0.207 4.646 4.740 0.188 0.000 0.252 50 N C -0.634 174.889 175.510 0.021 0.000 1.014 50 N CA 1.579 54.648 53.050 0.030 0.000 0.735 50 N CB -1.207 37.298 38.487 0.029 0.000 0.924 50 N HN 0.957 nan 8.380 nan 0.000 0.540 51 D N -2.153 118.261 120.400 0.022 0.000 3.077 51 D HA -0.238 4.515 4.640 0.188 0.000 0.217 51 D C 0.192 176.500 176.300 0.012 0.000 1.162 51 D CA 1.452 55.461 54.000 0.015 0.000 0.943 51 D CB -0.728 40.077 40.800 0.009 0.000 1.122 51 D HN 0.784 nan 8.370 nan 0.000 0.413 52 Q N 0.562 120.370 119.800 0.014 0.000 2.337 52 Q HA 0.336 4.788 4.340 0.188 0.000 0.266 52 Q C -0.522 175.483 176.000 0.009 0.000 1.023 52 Q CA -0.583 55.224 55.803 0.008 0.000 0.829 52 Q CB 1.775 30.514 28.738 0.002 0.000 1.306 52 Q HN 0.118 nan 8.270 nan 0.000 0.449 53 E N 2.393 122.596 120.200 0.005 0.000 2.366 53 E HA 0.196 4.659 4.350 0.188 0.000 0.266 53 E C -1.378 175.220 176.600 -0.003 0.000 1.015 53 E CA -0.099 56.304 56.400 0.005 0.000 0.906 53 E CB 0.721 30.422 29.700 0.002 0.000 0.979 53 E HN 0.368 nan 8.360 nan 0.000 0.443 54 V N 4.233 124.146 119.914 -0.001 0.000 2.577 54 V HA 0.387 4.620 4.120 0.188 0.000 0.303 54 V C 0.559 176.643 176.094 -0.017 0.000 1.042 54 V CA -0.709 61.583 62.300 -0.014 0.000 0.872 54 V CB 1.785 33.601 31.823 -0.012 0.000 0.998 54 V HN 0.825 nan 8.190 nan 0.000 0.423 55 G N 2.939 111.721 108.800 -0.030 0.000 2.483 55 G HA2 0.444 4.517 3.960 0.188 0.000 0.248 55 G HA3 0.444 4.517 3.960 0.188 0.000 0.248 55 G C -0.525 174.346 174.900 -0.048 0.000 1.248 55 G CA -0.197 44.883 45.100 -0.033 0.000 0.838 55 G HN 0.585 nan 8.290 nan 0.000 0.566 56 V N 3.468 123.357 119.914 -0.042 0.000 2.328 56 V HA 0.164 4.397 4.120 0.188 0.000 0.278 56 V C 1.076 177.129 176.094 -0.069 0.000 1.021 56 V CA -0.345 61.920 62.300 -0.059 0.000 0.838 56 V CB 1.227 33.031 31.823 -0.032 0.000 0.999 56 V HN 0.724 nan 8.190 nan 0.000 0.447 57 L N 2.338 123.495 121.223 -0.111 0.000 2.341 57 L HA 0.286 4.738 4.340 0.188 0.000 0.214 57 L C 0.479 177.300 176.870 -0.082 0.000 1.115 57 L CA 0.919 55.698 54.840 -0.101 0.000 0.820 57 L CB 0.150 42.127 42.059 -0.136 0.000 0.944 57 L HN 0.640 nan 8.230 nan 0.000 0.452 58 D N -1.219 119.120 120.400 -0.101 0.000 2.685 58 D HA 0.616 5.369 4.640 0.188 0.000 0.236 58 D C -1.713 174.599 176.300 0.020 0.000 1.233 58 D CA -0.138 53.850 54.000 -0.020 0.000 0.760 58 D CB 1.948 42.762 40.800 0.023 0.000 1.410 58 D HN -0.034 nan 8.370 nan 0.000 0.439 59 A N 2.004 124.883 122.820 0.097 0.000 2.520 59 A HA 0.777 5.209 4.320 0.188 0.000 0.298 59 A C -1.366 176.292 177.584 0.123 0.000 1.051 59 A CA -0.783 51.330 52.037 0.126 0.000 0.690 59 A CB 1.503 20.532 19.000 0.049 0.000 1.281 59 A HN 0.327 nan 8.150 nan 0.000 0.402 60 K N 2.034 122.504 120.400 0.118 0.000 2.545 60 K HA 0.368 4.801 4.320 0.188 0.000 0.252 60 K C -1.224 175.354 176.600 -0.037 0.000 0.948 60 K CA -0.389 55.915 56.287 0.028 0.000 0.827 60 K CB 2.574 35.070 32.500 -0.007 0.000 1.128 60 K HN 0.759 nan 8.250 nan 0.000 0.429 61 E N 3.733 123.902 120.200 -0.052 0.000 2.180 61 E HA 0.136 4.598 4.350 0.188 0.000 0.283 61 E C -0.336 176.195 176.600 -0.116 0.000 1.061 61 E CA -0.301 56.050 56.400 -0.081 0.000 0.861 61 E CB 0.722 30.384 29.700 -0.063 0.000 1.056 61 E HN 0.268 nan 8.360 nan 0.000 0.407 62 L N 4.211 125.327 121.223 -0.178 0.000 2.367 62 L HA 0.246 4.699 4.340 0.188 0.000 0.275 62 L C 0.204 176.967 176.870 -0.178 0.000 1.129 62 L CA -0.463 54.226 54.840 -0.253 0.000 0.839 62 L CB 0.182 41.954 42.059 -0.478 0.000 1.133 62 L HN 0.335 nan 8.230 nan 0.000 0.453 63 V N -0.945 118.887 119.914 -0.135 0.000 3.040 63 V HA 0.603 4.836 4.120 0.188 0.000 0.312 63 V C -0.653 175.415 176.094 -0.044 0.000 1.115 63 V CA -1.070 61.190 62.300 -0.068 0.000 0.998 63 V CB 2.046 33.846 31.823 -0.038 0.000 1.042 63 V HN 0.737 nan 8.190 nan 0.000 0.433 64 D N 1.424 121.826 120.400 0.003 0.000 2.478 64 D HA 0.207 4.960 4.640 0.188 0.000 0.269 64 D C 1.060 177.376 176.300 0.026 0.000 1.232 64 D CA -0.143 53.881 54.000 0.039 0.000 1.059 64 D CB 0.684 41.526 40.800 0.071 0.000 1.104 64 D HN 0.785 nan 8.370 nan 0.000 0.566 65 K N -1.273 119.147 120.400 0.033 0.000 2.286 65 K HA -0.162 4.270 4.320 0.188 0.000 0.203 65 K C 0.189 176.795 176.600 0.010 0.000 1.045 65 K CA 1.512 57.809 56.287 0.016 0.000 0.935 65 K CB -0.207 32.299 32.500 0.011 0.000 0.737 65 K HN 0.231 nan 8.250 nan 0.000 0.460 66 D N -0.185 120.224 120.400 0.015 0.000 2.559 66 D HA 0.131 4.884 4.640 0.188 0.000 0.234 66 D C 0.613 176.920 176.300 0.012 0.000 1.226 66 D CA 0.496 54.502 54.000 0.011 0.000 0.830 66 D CB 0.878 41.684 40.800 0.010 0.000 1.028 66 D HN 0.461 nan 8.370 nan 0.000 0.492 67 G N 1.115 109.921 108.800 0.009 0.000 2.184 67 G HA2 -0.296 3.777 3.960 0.188 0.000 0.264 67 G HA3 -0.296 3.777 3.960 0.188 0.000 0.264 67 G C 0.689 175.598 174.900 0.015 0.000 0.975 67 G CA 0.492 45.596 45.100 0.007 0.000 0.642 67 G HN 0.320 nan 8.290 nan 0.000 0.536 68 T N 1.457 116.028 114.554 0.029 0.000 2.853 68 T HA 0.268 4.731 4.350 0.188 0.000 0.298 68 T C 0.724 175.442 174.700 0.030 0.000 0.978 68 T CA 0.133 62.262 62.100 0.048 0.000 1.152 68 T CB 0.820 69.736 68.868 0.080 0.000 0.914 68 T HN 0.514 nan 8.240 nan 0.000 0.539 69 N N 2.968 121.682 118.700 0.024 0.000 2.293 69 N HA -0.033 4.819 4.740 0.188 0.000 0.253 69 N C 0.338 175.849 175.510 0.001 0.000 1.248 69 N CA 0.014 53.064 53.050 0.001 0.000 0.845 69 N CB 0.342 38.831 38.487 0.003 0.000 1.073 69 N HN 0.573 nan 8.380 nan 0.000 0.464 70 L N 1.800 123.007 121.223 -0.028 0.000 2.858 70 L HA 0.106 4.559 4.340 0.188 0.000 0.251 70 L C 0.447 177.310 176.870 -0.012 0.000 1.149 70 L CA 0.008 54.835 54.840 -0.021 0.000 0.955 70 L CB 0.034 42.035 42.059 -0.097 0.000 1.289 70 L HN 0.678 nan 8.230 nan 0.000 0.542 71 E N 0.962 121.151 120.200 -0.018 0.000 2.791 71 E HA -0.211 4.251 4.350 0.188 0.000 0.271 71 E C -0.859 175.727 176.600 -0.023 0.000 1.044 71 E CA 0.669 57.073 56.400 0.006 0.000 0.814 71 E CB -1.373 28.366 29.700 0.066 0.000 1.400 71 E HN 0.366 nan 8.360 nan 0.000 0.423 72 L N -0.439 120.741 121.223 -0.072 0.000 2.401 72 L HA 0.614 5.067 4.340 0.188 0.000 0.266 72 L C -0.159 176.643 176.870 -0.115 0.000 0.991 72 L CA -0.832 53.956 54.840 -0.086 0.000 0.818 72 L CB 2.406 44.413 42.059 -0.087 0.000 1.321 72 L HN -0.086 nan 8.230 nan 0.000 0.413 73 T N 3.595 118.095 114.554 -0.090 0.000 2.840 73 T HA 0.535 4.997 4.350 0.188 0.000 0.287 73 T C -0.325 174.383 174.700 0.013 0.000 0.991 73 T CA -0.433 61.629 62.100 -0.064 0.000 0.964 73 T CB 1.148 69.965 68.868 -0.084 0.000 0.954 73 T HN 0.254 nan 8.240 nan 0.000 0.438 74 L N 5.114 126.372 121.223 0.059 0.000 2.312 74 L HA 0.680 5.132 4.340 0.188 0.000 0.281 74 L C -0.211 176.887 176.870 0.381 0.000 1.070 74 L CA -0.895 54.089 54.840 0.239 0.000 0.805 74 L CB 0.744 42.876 42.059 0.122 0.000 1.174 74 L HN 0.479 nan 8.230 nan 0.000 0.434 75 L N 0.881 122.345 121.223 0.401 0.000 2.401 75 L HA 0.646 5.099 4.340 0.188 0.000 0.266 75 L C -0.758 176.042 176.870 -0.116 0.000 0.991 75 L CA -0.909 54.031 54.840 0.167 0.000 0.818 75 L CB 2.048 44.142 42.059 0.058 0.000 1.321 75 L HN 0.477 nan 8.230 nan 0.000 0.413 76 K N 3.515 123.584 120.400 -0.552 0.000 2.263 76 K HA 0.613 5.046 4.320 0.188 0.000 0.272 76 K C -1.106 175.236 176.600 -0.430 0.000 1.033 76 K CA -0.558 55.163 56.287 -0.943 0.000 0.884 76 K CB 1.089 32.808 32.500 -1.303 0.000 1.107 76 K HN 0.688 nan 8.250 nan 0.000 0.460 77 L N 2.872 123.908 121.223 -0.313 0.000 2.379 77 L HA 0.265 4.718 4.340 0.188 0.000 0.269 77 L C 0.475 177.227 176.870 -0.198 0.000 1.084 77 L CA -0.978 53.750 54.840 -0.187 0.000 0.802 77 L CB 0.769 42.765 42.059 -0.106 0.000 1.175 77 L HN 0.591 nan 8.230 nan 0.000 0.448 78 N N 2.954 121.569 118.700 -0.141 0.000 2.663 78 N HA 0.198 5.051 4.740 0.188 0.000 0.250 78 N C -0.891 174.547 175.510 -0.121 0.000 1.129 78 N CA 0.037 53.013 53.050 -0.123 0.000 0.995 78 N CB -0.022 38.413 38.487 -0.088 0.000 1.324 78 N HN 0.564 nan 8.380 nan 0.000 0.512 79 R N 2.244 122.652 120.500 -0.154 0.000 2.626 79 R HA 0.351 4.803 4.340 0.188 0.000 0.274 79 R C 0.222 176.421 176.300 -0.168 0.000 1.031 79 R CA -0.635 55.366 56.100 -0.164 0.000 0.898 79 R CB 0.814 30.980 30.300 -0.223 0.000 1.222 79 R HN 0.281 nan 8.270 nan 0.000 0.455 80 N N 1.308 119.926 118.700 -0.136 0.000 2.251 80 N HA -0.107 4.746 4.740 0.188 0.000 0.181 80 N C -0.087 175.339 175.510 -0.139 0.000 1.019 80 N CA 0.780 53.759 53.050 -0.118 0.000 0.862 80 N CB 0.015 38.453 38.487 -0.083 0.000 0.992 80 N HN 0.586 nan 8.380 nan 0.000 0.429 81 E N 1.731 121.835 120.200 -0.160 0.000 2.392 81 E HA 0.030 4.493 4.350 0.188 0.000 0.264 81 E C -0.526 175.910 176.600 -0.274 0.000 1.024 81 E CA 0.141 56.437 56.400 -0.173 0.000 0.903 81 E CB 0.645 30.249 29.700 -0.161 0.000 0.963 81 E HN -0.032 nan 8.360 nan 0.000 0.432 82 K N 3.016 123.293 120.400 -0.205 0.000 2.098 82 K HA 0.274 4.707 4.320 0.188 0.000 0.258 82 K C -0.683 175.810 176.600 -0.178 0.000 0.973 82 K CA -0.810 55.346 56.287 -0.218 0.000 0.898 82 K CB 0.735 33.196 32.500 -0.066 0.000 1.057 82 K HN 0.388 nan 8.250 nan 0.000 0.447 83 F N 1.406 121.354 119.950 -0.002 0.000 2.389 83 F HA 0.192 4.850 4.527 0.220 0.000 0.337 83 F C 1.275 177.104 175.800 0.049 0.000 1.112 83 F CA -0.473 57.536 58.000 0.016 0.000 1.192 83 F CB 0.463 39.472 39.000 0.016 0.000 1.185 83 F HN 0.228 nan 8.300 nan 0.000 0.552 84 R N 2.554 123.206 120.500 0.253 0.000 2.489 84 R HA -0.030 4.423 4.340 0.188 0.000 0.287 84 R C -0.621 175.799 176.300 0.200 0.000 1.053 84 R CA -0.325 55.880 56.100 0.174 0.000 1.036 84 R CB 0.227 30.606 30.300 0.131 0.000 0.966 84 R HN 0.612 nan 8.270 nan 0.000 0.432 85 D N 5.308 125.821 120.400 0.189 0.000 2.368 85 D HA -0.054 4.699 4.640 0.188 0.000 0.268 85 D C 1.044 177.427 176.300 0.139 0.000 1.298 85 D CA 0.029 54.141 54.000 0.186 0.000 0.938 85 D CB 0.171 41.057 40.800 0.143 0.000 1.101 85 D HN 0.626 nan 8.370 nan 0.000 0.509 86 I N 0.742 121.397 120.570 0.141 0.000 3.914 86 I HA 0.228 4.511 4.170 0.188 0.000 0.333 86 I C 1.537 177.724 176.117 0.117 0.000 1.449 86 I CA -0.653 60.790 61.300 0.240 0.000 1.135 86 I CB 0.221 38.398 38.000 0.294 0.000 1.073 86 I HN 0.029 nan 8.210 nan 0.000 0.401 87 R N 1.788 122.276 120.500 -0.021 0.000 2.139 87 R HA -0.085 4.367 4.340 0.188 0.000 0.243 87 R C 2.265 178.508 176.300 -0.095 0.000 1.145 87 R CA 1.628 57.680 56.100 -0.079 0.000 0.976 87 R CB -0.443 29.776 30.300 -0.134 0.000 0.866 87 R HN 0.638 nan 8.270 nan 0.000 0.449 88 G N -0.382 108.295 108.800 -0.206 0.000 2.509 88 G HA2 -0.192 3.880 3.960 0.188 0.000 0.218 88 G HA3 -0.192 3.880 3.960 0.188 0.000 0.218 88 G C 0.778 175.460 174.900 -0.363 0.000 1.124 88 G CA 0.300 45.205 45.100 -0.325 0.000 0.776 88 G HN 0.221 nan 8.290 nan 0.000 0.547 89 F N 0.146 120.116 119.950 0.034 0.000 2.727 89 F HA 0.419 5.053 4.527 0.177 0.000 0.302 89 F C 0.844 176.664 175.800 0.034 0.000 1.097 89 F CA -0.421 57.617 58.000 0.064 0.000 1.330 89 F CB 0.207 39.321 39.000 0.190 0.000 1.084 89 F HN -0.106 nan 8.300 nan 0.000 0.578 90 L N 0.732 122.031 121.223 0.127 0.000 2.264 90 L HA 0.586 5.039 4.340 0.188 0.000 0.289 90 L C 0.569 177.456 176.870 0.030 0.000 1.044 90 L CA -0.965 53.921 54.840 0.078 0.000 0.807 90 L CB 0.845 42.938 42.059 0.057 0.000 1.192 90 L HN -0.017 nan 8.230 nan 0.000 0.425 91 A N 3.633 126.468 122.820 0.025 0.000 2.366 91 A HA 0.221 4.654 4.320 0.188 0.000 0.249 91 A C 0.992 178.567 177.584 -0.015 0.000 1.084 91 A CA -0.135 51.905 52.037 0.005 0.000 0.794 91 A CB 0.403 19.411 19.000 0.012 0.000 1.034 91 A HN 0.873 nan 8.150 nan 0.000 0.491 92 K N -0.179 120.216 120.400 -0.008 0.000 2.305 92 K HA -0.003 4.430 4.320 0.188 0.000 0.199 92 K C 0.389 176.993 176.600 0.006 0.000 1.047 92 K CA 1.406 57.693 56.287 0.000 0.000 0.976 92 K CB 0.101 32.602 32.500 0.001 0.000 0.765 92 K HN 0.897 nan 8.250 nan 0.000 0.474 93 E N 0.098 120.301 120.200 0.004 0.000 2.433 93 E HA 0.250 4.713 4.350 0.188 0.000 0.273 93 E C -1.360 175.254 176.600 0.023 0.000 0.950 93 E CA -1.015 55.395 56.400 0.016 0.000 0.796 93 E CB 0.915 30.627 29.700 0.020 0.000 1.330 93 E HN -0.206 nan 8.360 nan 0.000 0.455 94 E N 0.787 121.013 120.200 0.042 0.000 2.480 94 E HA 0.141 4.604 4.350 0.188 0.000 0.258 94 E C -0.254 176.380 176.600 0.057 0.000 0.984 94 E CA 0.079 56.516 56.400 0.062 0.000 0.930 94 E CB 0.868 30.618 29.700 0.084 0.000 0.936 94 E HN 0.413 nan 8.360 nan 0.000 0.466 95 V N 0.963 120.912 119.914 0.059 0.000 2.612 95 V HA 0.472 4.705 4.120 0.188 0.000 0.301 95 V C -0.276 175.855 176.094 0.063 0.000 1.046 95 V CA -0.608 61.722 62.300 0.050 0.000 0.946 95 V CB 1.681 33.525 31.823 0.035 0.000 1.003 95 V HN 0.613 nan 8.190 nan 0.000 0.459 96 E N 3.005 123.238 120.200 0.055 0.000 2.227 96 E HA 0.770 5.233 4.350 0.188 0.000 0.268 96 E C -1.408 175.218 176.600 0.042 0.000 0.907 96 E CA -0.685 55.753 56.400 0.064 0.000 0.786 96 E CB 2.557 32.298 29.700 0.068 0.000 1.191 96 E HN 0.682 nan 8.360 nan 0.000 0.411 97 V N 2.186 122.125 119.914 0.042 0.000 3.216 97 V HA 0.147 4.380 4.120 0.188 0.000 0.302 97 V C -0.517 175.594 176.094 0.029 0.000 1.286 97 V CA -0.463 61.850 62.300 0.023 0.000 1.048 97 V CB 2.364 34.189 31.823 0.003 0.000 1.081 97 V HN 0.778 nan 8.190 nan 0.000 0.442 98 N N 1.224 119.936 118.700 0.019 0.000 2.333 98 N HA 0.132 4.984 4.740 0.188 0.000 0.178 98 N C -0.573 174.947 175.510 0.018 0.000 1.018 98 N CA 0.409 53.472 53.050 0.023 0.000 0.882 98 N CB 0.334 38.832 38.487 0.017 0.000 0.984 98 N HN 0.532 nan 8.380 nan 0.000 0.434 99 E N 0.272 120.474 120.200 0.004 0.000 2.265 99 E HA 0.503 4.966 4.350 0.188 0.000 0.262 99 E C -1.182 175.406 176.600 -0.020 0.000 0.889 99 E CA -0.368 56.029 56.400 -0.004 0.000 0.789 99 E CB 1.976 31.674 29.700 -0.004 0.000 1.221 99 E HN 0.124 nan 8.360 nan 0.000 0.414 100 A N 1.981 124.775 122.820 -0.043 0.000 2.387 100 A HA 0.840 5.273 4.320 0.188 0.000 0.303 100 A C -0.792 176.738 177.584 -0.091 0.000 1.145 100 A CA -0.662 51.329 52.037 -0.077 0.000 0.801 100 A CB 1.511 20.426 19.000 -0.143 0.000 1.342 100 A HN 0.269 nan 8.150 nan 0.000 0.440 101 V N 0.909 120.776 119.914 -0.079 0.000 2.588 101 V HA 0.448 4.680 4.120 0.188 0.000 0.304 101 V C -1.127 174.880 176.094 -0.145 0.000 1.042 101 V CA -0.466 61.801 62.300 -0.055 0.000 0.877 101 V CB 1.504 33.395 31.823 0.113 0.000 0.996 101 V HN 0.798 nan 8.190 nan 0.000 0.425 102 L N 4.913 125.982 121.223 -0.257 0.000 2.272 102 L HA 0.881 5.334 4.340 0.188 0.000 0.289 102 L C 0.182 176.883 176.870 -0.281 0.000 1.032 102 L CA -0.099 54.539 54.840 -0.336 0.000 0.810 102 L CB 1.062 42.783 42.059 -0.563 0.000 1.205 102 L HN 0.771 nan 8.230 nan 0.000 0.422 103 A N 6.390 129.045 122.820 -0.275 0.000 2.318 103 A HA 0.823 5.256 4.320 0.188 0.000 0.324 103 A C -0.777 176.581 177.584 -0.376 0.000 1.170 103 A CA -0.434 51.322 52.037 -0.469 0.000 0.810 103 A CB 0.506 19.212 19.000 -0.490 0.000 1.198 103 A HN 0.691 nan 8.150 nan 0.000 0.484 104 I N 1.640 121.967 120.570 -0.404 0.000 2.689 104 I HA 0.446 4.728 4.170 0.188 0.000 0.299 104 I C -0.393 175.627 176.117 -0.163 0.000 1.059 104 I CA -0.493 60.676 61.300 -0.218 0.000 1.055 104 I CB 2.576 40.463 38.000 -0.189 0.000 1.243 104 I HN 0.652 nan 8.210 nan 0.000 0.425 105 N N 2.838 121.507 118.700 -0.052 0.000 2.732 105 N HA 0.370 5.223 4.740 0.188 0.000 0.247 105 N C -1.198 174.330 175.510 0.031 0.000 1.305 105 N CA -0.321 52.721 53.050 -0.014 0.000 0.762 105 N CB 0.981 39.442 38.487 -0.043 0.000 1.361 105 N HN 0.765 nan 8.380 nan 0.000 0.545 106 T N -1.748 112.841 114.554 0.058 0.000 2.838 106 T HA 0.387 4.850 4.350 0.188 0.000 0.292 106 T C 1.165 175.860 174.700 -0.009 0.000 1.113 106 T CA -0.067 62.049 62.100 0.028 0.000 1.008 106 T CB 0.767 69.652 68.868 0.028 0.000 1.259 106 T HN 0.135 nan 8.240 nan 0.000 0.520 107 S N -0.297 115.376 115.700 -0.044 0.000 2.474 107 S HA -0.084 4.499 4.470 0.188 0.000 0.235 107 S C 1.720 176.242 174.600 -0.129 0.000 0.997 107 S CA 1.030 59.191 58.200 -0.065 0.000 0.949 107 S CB -0.562 62.600 63.200 -0.062 0.000 0.766 107 S HN 0.811 nan 8.310 nan 0.000 0.517 108 K N 0.383 120.653 120.400 -0.217 0.000 2.098 108 K HA 0.152 4.585 4.320 0.188 0.000 0.203 108 K C -0.513 175.706 176.600 -0.636 0.000 1.051 108 K CA 0.629 56.631 56.287 -0.476 0.000 0.957 108 K CB 0.059 32.177 32.500 -0.636 0.000 0.738 108 K HN 0.464 nan 8.250 nan 0.000 0.447 109 F N 2.055 121.986 119.950 -0.031 0.000 2.564 109 F HA 0.360 5.000 4.527 0.187 0.000 0.361 109 F C -2.489 173.290 175.800 -0.035 0.000 1.161 109 F CA -2.555 55.427 58.000 -0.030 0.000 1.198 109 F CB 1.563 40.539 39.000 -0.040 0.000 1.424 109 F HN -0.110 nan 8.300 nan 0.000 0.517 110 P HA 0.181 nan 4.420 nan 0.000 0.282 110 P C -0.334 177.014 177.300 0.080 0.000 1.262 110 P CA -0.175 62.966 63.100 0.068 0.000 0.773 110 P CB 0.579 32.302 31.700 0.039 0.000 0.879 111 N N 0.803 119.532 118.700 0.048 0.000 2.727 111 N HA -0.197 4.655 4.740 0.188 0.000 0.249 111 N C -0.548 175.048 175.510 0.144 0.000 1.048 111 N CA 1.149 54.252 53.050 0.088 0.000 0.714 111 N CB -1.615 36.962 38.487 0.150 0.000 0.959 111 N HN 0.550 nan 8.380 nan 0.000 0.544 112 M N 0.193 119.779 119.600 -0.022 0.000 2.363 112 M HA 0.395 4.988 4.480 0.188 0.000 0.343 112 M C -0.631 175.535 176.300 -0.223 0.000 1.165 112 M CA -0.414 54.902 55.300 0.027 0.000 1.046 112 M CB 1.158 33.784 32.600 0.043 0.000 1.648 112 M HN 0.016 nan 8.290 nan 0.000 0.452 113 Y N 2.867 123.192 120.300 0.041 0.000 2.391 113 Y HA 0.623 5.288 4.550 0.192 0.000 0.341 113 Y C -0.616 175.262 175.900 -0.036 0.000 0.965 113 Y CA -0.763 57.362 58.100 0.042 0.000 1.067 113 Y CB 1.400 40.023 38.460 0.271 0.000 1.199 113 Y HN 0.483 nan 8.280 nan 0.000 0.450 114 I N 5.713 126.272 120.570 -0.017 0.000 2.436 114 I HA 0.384 4.667 4.170 0.188 0.000 0.289 114 I C -2.555 173.483 176.117 -0.131 0.000 1.010 114 I CA -2.352 58.878 61.300 -0.118 0.000 1.098 114 I CB 2.372 40.188 38.000 -0.307 0.000 1.266 114 I HN 0.328 nan 8.210 nan 0.000 0.434 115 P HA 0.068 nan 4.420 nan 0.000 0.286 115 P C 0.465 177.711 177.300 -0.090 0.000 1.321 115 P CA -0.153 62.903 63.100 -0.074 0.000 0.790 115 P CB 1.403 33.071 31.700 -0.053 0.000 0.897 116 V N 0.551 120.383 119.914 -0.136 0.000 3.621 116 V HA 0.417 4.650 4.120 0.188 0.000 0.285 116 V C 0.993 177.111 176.094 0.041 0.000 1.346 116 V CA 0.598 62.850 62.300 -0.079 0.000 1.104 116 V CB -0.980 30.697 31.823 -0.242 0.000 0.913 116 V HN 0.774 nan 8.190 nan 0.000 0.432 117 G N 1.003 109.812 108.800 0.014 0.000 2.512 117 G HA2 -0.349 3.724 3.960 0.188 0.000 0.254 117 G HA3 -0.349 3.724 3.960 0.188 0.000 0.254 117 G C -0.135 174.795 174.900 0.051 0.000 1.199 117 G CA 0.431 45.558 45.100 0.044 0.000 0.941 117 G HN 0.923 nan 8.290 nan 0.000 0.569 118 Q N -0.503 119.346 119.800 0.082 0.000 2.364 118 Q HA 0.487 4.940 4.340 0.188 0.000 0.267 118 Q C -0.225 175.860 176.000 0.142 0.000 0.999 118 Q CA -0.249 55.609 55.803 0.092 0.000 0.886 118 Q CB 0.856 29.649 28.738 0.092 0.000 1.243 118 Q HN 0.679 nan 8.270 nan 0.000 0.415 119 V N 3.941 123.931 119.914 0.127 0.000 2.409 119 V HA 0.389 4.622 4.120 0.188 0.000 0.291 119 V C 0.006 176.205 176.094 0.176 0.000 1.020 119 V CA -0.518 61.895 62.300 0.189 0.000 0.848 119 V CB 1.524 33.421 31.823 0.123 0.000 0.990 119 V HN 0.946 nan 8.190 nan 0.000 0.430 120 T N 1.715 116.398 114.554 0.214 0.000 2.855 120 T HA 0.464 4.927 4.350 0.188 0.000 0.281 120 T C -0.284 174.546 174.700 0.217 0.000 1.007 120 T CA -0.662 61.553 62.100 0.191 0.000 1.009 120 T CB 1.672 70.653 68.868 0.188 0.000 0.983 120 T HN 0.763 nan 8.240 nan 0.000 0.455 121 E N 3.093 123.396 120.200 0.171 0.000 2.081 121 E HA 0.084 4.547 4.350 0.188 0.000 0.270 121 E C -0.459 176.253 176.600 0.187 0.000 1.180 121 E CA -0.359 56.139 56.400 0.164 0.000 0.926 121 E CB 0.206 29.971 29.700 0.108 0.000 1.035 121 E HN 0.795 nan 8.360 nan 0.000 0.418 122 Y N 5.030 125.377 120.300 0.079 0.000 2.389 122 Y HA 0.160 4.820 4.550 0.184 0.000 0.292 122 Y C 1.381 177.316 175.900 0.058 0.000 1.117 122 Y CA 1.540 59.675 58.100 0.057 0.000 1.195 122 Y CB 0.501 38.982 38.460 0.035 0.000 1.076 122 Y HN 0.830 nan 8.280 nan 0.000 0.548 123 G N 0.496 109.397 108.800 0.169 0.000 2.972 123 G HA2 -0.362 3.711 3.960 0.188 0.000 0.265 123 G HA3 -0.362 3.711 3.960 0.188 0.000 0.265 123 G C -0.234 174.753 174.900 0.146 0.000 1.506 123 G CA -0.012 45.160 45.100 0.121 0.000 1.016 123 G HN 0.336 nan 8.290 nan 0.000 0.563 124 F N 2.754 122.708 119.950 0.008 0.000 2.456 124 F HA 0.757 5.399 4.527 0.192 0.000 0.358 124 F C 0.248 176.082 175.800 0.055 0.000 1.095 124 F CA -0.373 57.636 58.000 0.014 0.000 1.216 124 F CB 0.527 39.514 39.000 -0.021 0.000 1.125 124 F HN 0.458 nan 8.300 nan 0.000 0.549 125 L N 5.667 126.216 121.223 -1.124 0.000 2.472 125 L HA 0.261 4.714 4.340 0.188 0.000 0.260 125 L C -0.984 175.247 176.870 -1.065 0.000 0.963 125 L CA -0.968 53.351 54.840 -0.868 0.000 0.829 125 L CB 2.120 43.836 42.059 -0.572 0.000 1.348 125 L HN 0.530 nan 8.230 nan 0.000 0.408 126 N N 3.952 122.252 118.700 -0.665 0.000 2.437 126 N HA 0.311 5.164 4.740 0.188 0.000 0.243 126 N C -1.191 174.162 175.510 -0.263 0.000 1.041 126 N CA -0.247 52.589 53.050 -0.356 0.000 0.940 126 N CB 0.752 39.176 38.487 -0.105 0.000 1.133 126 N HN 0.512 nan 8.380 nan 0.000 0.506 127 L N 2.967 124.053 121.223 -0.228 0.000 2.259 127 L HA 0.275 4.727 4.340 0.188 0.000 0.288 127 L C 1.335 178.163 176.870 -0.070 0.000 1.051 127 L CA -0.550 54.197 54.840 -0.156 0.000 0.824 127 L CB 0.879 42.864 42.059 -0.124 0.000 1.206 127 L HN 0.759 nan 8.230 nan 0.000 0.429 128 G N 2.596 111.364 108.800 -0.052 0.000 2.283 128 G HA2 -0.227 3.846 3.960 0.188 0.000 0.280 128 G HA3 -0.227 3.846 3.960 0.188 0.000 0.280 128 G C 0.941 175.831 174.900 -0.017 0.000 1.029 128 G CA 0.654 45.739 45.100 -0.026 0.000 0.840 128 G HN 1.210 nan 8.290 nan 0.000 0.505 129 G N -2.849 105.938 108.800 -0.022 0.000 2.175 129 G HA2 -0.065 4.008 3.960 0.188 0.000 0.244 129 G HA3 -0.065 4.008 3.960 0.188 0.000 0.244 129 G C 0.287 175.188 174.900 0.001 0.000 0.982 129 G CA 0.687 45.785 45.100 -0.003 0.000 0.641 129 G HN 1.631 nan 8.290 nan 0.000 0.527 130 T N 4.077 118.620 114.554 -0.019 0.000 2.756 130 T HA 0.553 5.015 4.350 0.188 0.000 0.290 130 T C -2.464 172.216 174.700 -0.034 0.000 0.985 130 T CA -0.996 61.098 62.100 -0.010 0.000 0.955 130 T CB 2.424 71.287 68.868 -0.008 0.000 0.930 130 T HN 0.118 nan 8.240 nan 0.000 0.451 131 P HA 0.195 nan 4.420 nan 0.000 0.266 131 P C -0.622 176.693 177.300 0.025 0.000 1.215 131 P CA -0.067 63.094 63.100 0.101 0.000 0.763 131 P CB 0.278 32.161 31.700 0.305 0.000 0.806 132 T N 3.711 118.164 114.554 -0.168 0.000 2.893 132 T HA 0.424 4.887 4.350 0.188 0.000 0.293 132 T C -0.116 174.535 174.700 -0.083 0.000 1.027 132 T CA -0.729 61.307 62.100 -0.106 0.000 0.988 132 T CB 2.154 70.931 68.868 -0.151 0.000 1.043 132 T HN 0.209 nan 8.240 nan 0.000 0.461 133 K N 0.732 121.161 120.400 0.048 0.000 2.316 133 K HA 0.654 5.087 4.320 0.188 0.000 0.234 133 K C -0.104 176.556 176.600 0.099 0.000 1.054 133 K CA -1.183 55.168 56.287 0.106 0.000 0.879 133 K CB 1.158 33.756 32.500 0.163 0.000 1.252 133 K HN 0.518 nan 8.250 nan 0.000 0.471 134 R N 0.224 120.799 120.500 0.125 0.000 3.531 134 R HA -0.146 4.307 4.340 0.188 0.000 0.280 134 R C -0.531 175.857 176.300 0.147 0.000 1.130 134 R CA 0.429 56.614 56.100 0.141 0.000 0.757 134 R CB -1.507 28.896 30.300 0.171 0.000 1.218 134 R HN 0.436 nan 8.270 nan 0.000 0.454 135 M N 1.326 121.007 119.600 0.136 0.000 2.185 135 M HA 0.305 4.898 4.480 0.188 0.000 0.357 135 M C 0.432 176.860 176.300 0.212 0.000 1.260 135 M CA 0.106 55.498 55.300 0.153 0.000 1.124 135 M CB 0.802 33.441 32.600 0.065 0.000 1.600 135 M HN 0.116 nan 8.290 nan 0.000 0.467 136 L N 3.887 125.260 121.223 0.249 0.000 2.317 136 L HA 0.637 5.090 4.340 0.188 0.000 0.281 136 L C -0.388 176.668 176.870 0.310 0.000 1.024 136 L CA -0.395 54.621 54.840 0.292 0.000 0.810 136 L CB 1.813 44.059 42.059 0.311 0.000 1.240 136 L HN 0.708 nan 8.230 nan 0.000 0.427 137 M N 3.563 123.319 119.600 0.260 0.000 2.535 137 M HA 0.594 5.187 4.480 0.188 0.000 0.314 137 M C -1.752 174.673 176.300 0.208 0.000 1.153 137 M CA -0.417 54.919 55.300 0.059 0.000 0.924 137 M CB 2.057 34.599 32.600 -0.097 0.000 1.710 137 M HN 0.461 nan 8.290 nan 0.000 0.451 138 Y N 0.119 120.521 120.300 0.170 0.000 2.624 138 Y HA 0.599 5.253 4.550 0.174 0.000 0.334 138 Y C -1.777 174.268 175.900 0.241 0.000 1.155 138 Y CA -1.653 56.555 58.100 0.179 0.000 1.046 138 Y CB 0.831 39.389 38.460 0.163 0.000 1.316 138 Y HN 0.663 nan 8.280 nan 0.000 0.457 139 N N 1.803 120.716 118.700 0.354 0.000 2.392 139 N HA 0.748 5.601 4.740 0.188 0.000 0.283 139 N C -1.606 174.162 175.510 0.430 0.000 1.003 139 N CA -0.615 52.604 53.050 0.281 0.000 0.892 139 N CB 1.910 40.496 38.487 0.165 0.000 1.193 139 N HN 0.680 nan 8.380 nan 0.000 0.487 140 F N -0.792 119.237 119.950 0.132 0.000 2.770 140 F HA 0.576 5.214 4.527 0.185 0.000 0.313 140 F C -3.270 172.572 175.800 0.070 0.000 1.154 140 F CA -2.443 55.627 58.000 0.118 0.000 0.923 140 F CB 0.887 39.943 39.000 0.093 0.000 1.301 140 F HN 0.189 nan 8.300 nan 0.000 0.449 141 P HA 0.174 nan 4.420 nan 0.000 0.269 141 P C -0.177 176.715 177.300 -0.681 0.000 1.263 141 P CA 0.179 63.019 63.100 -0.434 0.000 0.813 141 P CB 0.564 32.201 31.700 -0.106 0.000 0.868 142 T N 2.318 116.352 114.554 -0.867 0.000 2.828 142 T HA 0.512 4.975 4.350 0.188 0.000 0.290 142 T C 0.178 174.696 174.700 -0.303 0.000 1.019 142 T CA -0.716 60.965 62.100 -0.699 0.000 1.031 142 T CB 0.893 69.431 68.868 -0.549 0.000 1.001 142 T HN 0.146 nan 8.240 nan 0.000 0.531 143 R N 0.050 120.464 120.500 -0.143 0.000 2.668 143 R HA 0.645 5.098 4.340 0.188 0.000 0.272 143 R C -0.554 175.789 176.300 0.072 0.000 1.019 143 R CA -0.756 55.341 56.100 -0.005 0.000 0.894 143 R CB 1.997 32.358 30.300 0.102 0.000 1.228 143 R HN 0.974 nan 8.270 nan 0.000 0.460 144 A N 0.119 123.000 122.820 0.101 0.000 2.445 144 A HA 0.473 4.906 4.320 0.188 0.000 0.242 144 A C 1.119 178.834 177.584 0.218 0.000 1.075 144 A CA 1.050 53.152 52.037 0.109 0.000 0.777 144 A CB -0.097 18.937 19.000 0.058 0.000 1.013 144 A HN 1.030 nan 8.150 nan 0.000 0.493 145 G N 0.594 109.504 108.800 0.184 0.000 2.159 145 G HA2 -0.215 3.858 3.960 0.188 0.000 0.227 145 G HA3 -0.215 3.858 3.960 0.188 0.000 0.227 145 G C 0.463 175.537 174.900 0.291 0.000 0.986 145 G CA 0.548 45.772 45.100 0.206 0.000 0.651 145 G HN 0.778 nan 8.290 nan 0.000 0.523 146 Q N -0.632 119.307 119.800 0.233 0.000 2.319 146 Q HA 0.263 4.715 4.340 0.188 0.000 0.202 146 Q C 1.085 177.254 176.000 0.282 0.000 0.896 146 Q CA 0.182 56.061 55.803 0.128 0.000 0.942 146 Q CB 0.648 29.340 28.738 -0.076 0.000 1.083 146 Q HN 0.592 nan 8.270 nan 0.000 0.510 147 C N 0.719 120.237 119.300 0.363 0.000 2.662 147 C HA 0.341 4.914 4.460 0.188 0.000 0.420 147 C C 1.748 176.970 174.990 0.386 0.000 1.314 147 C CA 0.867 60.142 59.018 0.429 0.000 1.963 147 C CB -0.027 28.030 27.740 0.529 0.000 2.686 147 C HN 0.869 nan 8.230 nan 0.000 0.609 148 G N 2.036 111.006 108.800 0.284 0.000 2.258 148 G HA2 -0.109 3.964 3.960 0.188 0.000 0.233 148 G HA3 -0.109 3.964 3.960 0.188 0.000 0.233 148 G C 0.513 175.496 174.900 0.138 0.000 1.006 148 G CA 0.144 45.364 45.100 0.200 0.000 0.620 148 G HN 1.330 nan 8.290 nan 0.000 0.511 149 G N -0.154 108.732 108.800 0.143 0.000 2.464 149 G HA2 0.471 4.543 3.960 0.188 0.000 0.231 149 G HA3 0.471 4.543 3.960 0.188 0.000 0.231 149 G C 0.204 175.119 174.900 0.024 0.000 1.267 149 G CA 0.632 45.747 45.100 0.024 0.000 0.863 149 G HN 1.146 nan 8.290 nan 0.000 0.559 150 V N 3.149 123.032 119.914 -0.053 0.000 2.370 150 V HA 0.286 4.519 4.120 0.188 0.000 0.279 150 V C 0.193 176.244 176.094 -0.071 0.000 1.029 150 V CA -0.711 61.565 62.300 -0.040 0.000 0.870 150 V CB 1.231 33.017 31.823 -0.062 0.000 0.984 150 V HN 0.629 nan 8.190 nan 0.000 0.451 151 L N 7.099 128.295 121.223 -0.045 0.000 2.264 151 L HA 0.701 5.154 4.340 0.188 0.000 0.289 151 L C -0.294 176.553 176.870 -0.039 0.000 1.044 151 L CA 0.576 55.350 54.840 -0.111 0.000 0.807 151 L CB 0.747 42.720 42.059 -0.144 0.000 1.192 151 L HN 0.676 nan 8.230 nan 0.000 0.425 152 M N 3.424 123.006 119.600 -0.030 0.000 2.575 152 M HA 0.605 5.198 4.480 0.188 0.000 0.284 152 M C -0.556 175.763 176.300 0.031 0.000 1.253 152 M CA -0.569 54.768 55.300 0.060 0.000 0.861 152 M CB 2.552 35.269 32.600 0.194 0.000 1.733 152 M HN 0.634 nan 8.290 nan 0.000 0.462 153 S N -0.960 114.739 115.700 -0.002 0.000 2.732 153 S HA 0.591 5.174 4.470 0.188 0.000 0.293 153 S C -0.650 173.824 174.600 -0.209 0.000 1.159 153 S CA -0.841 57.325 58.200 -0.057 0.000 0.847 153 S CB 1.468 64.629 63.200 -0.066 0.000 1.169 153 S HN 0.623 nan 8.310 nan 0.000 0.501 154 T N 1.710 116.139 114.554 -0.208 0.000 2.822 154 T HA 0.414 4.877 4.350 0.188 0.000 0.288 154 T C 1.481 175.795 174.700 -0.643 0.000 0.991 154 T CA 1.187 63.070 62.100 -0.362 0.000 1.176 154 T CB -0.622 68.142 68.868 -0.173 0.000 0.951 154 T HN 1.860 nan 8.240 nan 0.000 0.526 155 G N 3.261 111.212 108.800 -1.415 0.000 2.175 155 G HA2 -0.281 3.791 3.960 0.188 0.000 0.265 155 G HA3 -0.281 3.791 3.960 0.188 0.000 0.265 155 G C -0.043 174.461 174.900 -0.661 0.000 0.979 155 G CA 0.375 44.802 45.100 -1.121 0.000 0.663 155 G HN 0.704 nan 8.290 nan 0.000 0.533 156 K N -0.553 119.409 120.400 -0.731 0.000 2.482 156 K HA 0.596 5.028 4.320 0.188 0.000 0.251 156 K C -0.757 175.905 176.600 0.103 0.000 0.936 156 K CA -0.942 55.278 56.287 -0.112 0.000 0.791 156 K CB 3.187 35.639 32.500 -0.079 0.000 1.213 156 K HN 0.010 nan 8.250 nan 0.000 0.428 157 V N 5.244 125.283 119.914 0.208 0.000 2.318 157 V HA 0.145 4.377 4.120 0.188 0.000 0.271 157 V C 1.100 177.258 176.094 0.106 0.000 1.030 157 V CA -0.427 61.975 62.300 0.169 0.000 0.844 157 V CB 0.667 32.583 31.823 0.155 0.000 1.015 157 V HN 0.744 nan 8.190 nan 0.000 0.460 158 L N 3.514 124.781 121.223 0.074 0.000 2.162 158 L HA 0.434 4.886 4.340 0.188 0.000 0.205 158 L C 1.117 178.042 176.870 0.091 0.000 1.086 158 L CA 1.110 55.990 54.840 0.067 0.000 0.778 158 L CB -0.323 41.763 42.059 0.045 0.000 0.928 158 L HN 0.765 nan 8.230 nan 0.000 0.446 159 G N -0.370 108.485 108.800 0.093 0.000 2.430 159 G HA2 0.439 4.511 3.960 0.188 0.000 0.300 159 G HA3 0.439 4.511 3.960 0.188 0.000 0.300 159 G C -1.789 173.186 174.900 0.125 0.000 1.330 159 G CA -0.548 44.630 45.100 0.130 0.000 0.813 159 G HN -0.182 nan 8.290 nan 0.000 0.487 160 I N 0.861 121.523 120.570 0.155 0.000 2.406 160 I HA 0.295 4.578 4.170 0.188 0.000 0.290 160 I C -0.108 176.128 176.117 0.199 0.000 0.999 160 I CA -0.907 60.483 61.300 0.149 0.000 1.124 160 I CB 1.256 39.327 38.000 0.118 0.000 1.289 160 I HN 0.672 nan 8.210 nan 0.000 0.441 161 H N 5.774 124.915 119.070 0.119 0.000 3.091 161 H HA 0.185 4.847 4.556 0.177 0.000 0.289 161 H C 0.750 176.152 175.328 0.123 0.000 0.995 161 H CA 0.341 56.477 56.048 0.147 0.000 1.461 161 H CB 0.806 30.642 29.762 0.123 0.000 1.510 161 H HN 0.377 nan 8.280 nan 0.000 0.546 162 V N 2.071 121.859 119.914 -0.210 0.000 3.528 162 V HA 0.583 4.816 4.120 0.188 0.000 0.294 162 V C 0.845 176.881 176.094 -0.097 0.000 1.404 162 V CA 0.551 62.844 62.300 -0.011 0.000 1.065 162 V CB -0.018 31.899 31.823 0.158 0.000 0.904 162 V HN 0.867 nan 8.190 nan 0.000 0.435 163 G N -1.514 106.784 108.800 -0.836 0.000 2.356 163 G HA2 0.633 4.706 3.960 0.188 0.000 0.294 163 G HA3 0.633 4.706 3.960 0.188 0.000 0.294 163 G C -0.794 173.208 174.900 -1.497 0.000 1.423 163 G CA 0.018 44.563 45.100 -0.925 0.000 0.806 163 G HN 1.068 nan 8.290 nan 0.000 0.527 164 G N -0.790 107.557 108.800 -0.755 0.000 2.702 164 G HA2 0.588 4.661 3.960 0.188 0.000 0.296 164 G HA3 0.588 4.661 3.960 0.188 0.000 0.296 164 G C -1.765 173.029 174.900 -0.176 0.000 1.463 164 G CA -0.448 44.368 45.100 -0.473 0.000 0.890 164 G HN 0.869 nan 8.290 nan 0.000 0.534 165 N N 0.836 119.471 118.700 -0.109 0.000 2.500 165 N HA 0.469 5.322 4.740 0.188 0.000 0.291 165 N C 0.946 176.386 175.510 -0.117 0.000 1.092 165 N CA 0.308 53.324 53.050 -0.057 0.000 0.890 165 N CB 1.630 40.141 38.487 0.040 0.000 1.466 165 N HN 1.442 nan 8.380 nan 0.000 0.507 166 G N 2.985 111.692 108.800 -0.156 0.000 2.672 166 G HA2 -0.347 3.726 3.960 0.188 0.000 0.332 166 G HA3 -0.347 3.726 3.960 0.188 0.000 0.332 166 G C 0.146 174.791 174.900 -0.425 0.000 1.213 166 G CA 0.313 45.287 45.100 -0.209 0.000 0.980 166 G HN 0.829 nan 8.290 nan 0.000 0.548 167 H N 1.756 120.731 119.070 -0.159 0.000 2.503 167 H HA 0.398 5.067 4.556 0.188 0.000 0.296 167 H C 0.691 175.904 175.328 -0.191 0.000 1.097 167 H CA 0.584 56.514 56.048 -0.197 0.000 1.055 167 H CB 0.532 30.234 29.762 -0.100 0.000 1.580 167 H HN 0.510 nan 8.280 nan 0.000 0.546 168 Q N 0.567 120.269 119.800 -0.164 0.000 2.292 168 Q HA 0.490 4.943 4.340 0.188 0.000 0.270 168 Q C -0.778 175.102 176.000 -0.200 0.000 1.024 168 Q CA -0.854 54.877 55.803 -0.119 0.000 0.768 168 Q CB 2.056 30.763 28.738 -0.051 0.000 1.250 168 Q HN 0.434 nan 8.270 nan 0.000 0.447 169 G N 2.401 111.048 108.800 -0.255 0.000 2.453 169 G HA2 0.752 4.825 3.960 0.188 0.000 0.323 169 G HA3 0.752 4.825 3.960 0.188 0.000 0.323 169 G C -1.277 173.155 174.900 -0.780 0.000 1.198 169 G CA -0.617 44.260 45.100 -0.371 0.000 0.959 169 G HN 0.545 nan 8.290 nan 0.000 0.482 170 F N -0.840 118.828 119.950 -0.470 0.000 2.591 170 F HA 0.820 5.452 4.527 0.176 0.000 0.309 170 F C -0.335 175.444 175.800 -0.035 0.000 1.098 170 F CA -1.395 56.410 58.000 -0.325 0.000 0.937 170 F CB 1.716 40.572 39.000 -0.240 0.000 1.250 170 F HN 0.376 nan 8.300 nan 0.000 0.447 171 S N 0.939 116.872 115.700 0.388 0.000 2.568 171 S HA 0.846 5.429 4.470 0.188 0.000 0.302 171 S C -0.574 174.192 174.600 0.278 0.000 1.082 171 S CA -0.673 57.731 58.200 0.341 0.000 1.009 171 S CB 1.814 65.257 63.200 0.404 0.000 1.069 171 S HN 1.009 nan 8.310 nan 0.000 0.500 172 A N 1.772 124.724 122.820 0.220 0.000 2.320 172 A HA 0.694 5.127 4.320 0.188 0.000 0.287 172 A C 0.428 178.136 177.584 0.206 0.000 1.181 172 A CA -0.510 51.643 52.037 0.194 0.000 0.831 172 A CB -0.116 18.976 19.000 0.154 0.000 1.102 172 A HN 1.034 nan 8.150 nan 0.000 0.513 173 A N 1.961 124.902 122.820 0.201 0.000 2.511 173 A HA 0.416 4.848 4.320 0.188 0.000 0.242 173 A C -0.059 177.639 177.584 0.191 0.000 1.069 173 A CA -0.095 52.043 52.037 0.169 0.000 0.763 173 A CB -0.094 18.984 19.000 0.130 0.000 1.001 173 A HN 1.264 nan 8.150 nan 0.000 0.498 174 L N 4.159 125.469 121.223 0.145 0.000 2.314 174 L HA 0.409 4.862 4.340 0.188 0.000 0.275 174 L C -0.479 176.394 176.870 0.005 0.000 1.068 174 L CA 0.125 55.073 54.840 0.180 0.000 0.894 174 L CB -0.049 42.125 42.059 0.191 0.000 1.275 174 L HN 0.600 nan 8.230 nan 0.000 0.432 175 L N 3.887 124.876 121.223 -0.390 0.000 2.375 175 L HA 0.338 4.791 4.340 0.188 0.000 0.271 175 L C 1.568 178.193 176.870 -0.408 0.000 1.107 175 L CA -0.486 54.019 54.840 -0.558 0.000 0.806 175 L CB 1.038 42.548 42.059 -0.915 0.000 1.146 175 L HN 0.584 nan 8.230 nan 0.000 0.447 176 K N 1.638 121.947 120.400 -0.152 0.000 2.044 176 K HA -0.221 4.211 4.320 0.188 0.000 0.210 176 K C 2.005 178.596 176.600 -0.014 0.000 1.049 176 K CA 1.864 58.150 56.287 -0.002 0.000 0.927 176 K CB -0.121 32.379 32.500 -0.000 0.000 0.713 176 K HN 0.816 nan 8.250 nan 0.000 0.443 177 H N -1.485 117.502 119.070 -0.138 0.000 2.543 177 H HA -0.133 4.550 4.556 0.212 0.000 0.286 177 H C 1.013 176.301 175.328 -0.067 0.000 1.037 177 H CA 0.805 56.797 56.048 -0.093 0.000 1.250 177 H CB -0.244 29.471 29.762 -0.077 0.000 1.373 177 H HN 0.241 nan 8.280 nan 0.000 0.580 178 Y N 0.502 120.412 120.300 -0.650 0.000 2.497 178 Y HA -0.038 4.577 4.550 0.109 0.000 0.292 178 Y C 0.820 176.117 175.900 -1.006 0.000 1.137 178 Y CA 0.210 57.803 58.100 -0.846 0.000 1.285 178 Y CB -0.461 37.390 38.460 -1.014 0.000 0.991 178 Y HN 0.167 nan 8.280 nan 0.000 0.556 179 F N -0.422 119.504 119.950 -0.041 0.000 2.791 179 F HA 0.290 4.868 4.527 0.085 0.000 0.308 179 F C -0.079 175.624 175.800 -0.162 0.000 1.138 179 F CA -0.509 57.440 58.000 -0.084 0.000 1.294 179 F CB -0.112 38.869 39.000 -0.033 0.000 0.975 179 F HN -0.185 nan 8.300 nan 0.000 0.512 180 N N 0.000 118.682 118.700 -0.030 0.000 1.763 180 N HA 0.000 4.853 4.740 0.188 0.000 0.220 180 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 180 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667