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 1oyu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE NAAKSELDKA IGGGGGGVIT KDEAEKLFNQ DVDAAVRGIL RNAKLKPVYD DATA SEQUENCE SLDAVRRAAL INMVFQMGET GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY DATA SEQUENCE NQTPNRAKRV ITTFRTGTWD AYK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.783 176.300 -0.862 0.000 1.140 1 M CA 0.000 54.760 55.300 -0.899 0.000 0.988 1 M CB 0.000 31.752 32.600 -1.413 0.000 1.302 2 N N 1.783 120.140 118.700 -0.572 0.000 2.629 2 N HA 0.418 5.158 4.740 0.000 0.000 0.279 2 N C 0.314 175.688 175.510 -0.227 0.000 1.344 2 N CA -0.982 51.920 53.050 -0.247 0.000 0.789 2 N CB 0.678 39.175 38.487 0.017 0.000 1.508 2 N HN 0.701 nan 8.380 nan 0.000 0.516 3 I N -0.310 120.200 120.570 -0.100 0.000 2.194 3 I HA -0.227 3.943 4.170 0.000 0.000 0.246 3 I C 0.866 176.825 176.117 -0.264 0.000 1.093 3 I CA 1.758 62.930 61.300 -0.213 0.000 1.355 3 I CB -0.553 37.248 38.000 -0.332 0.000 1.046 3 I HN 0.561 nan 8.210 nan 0.000 0.413 4 F N 1.433 121.346 119.950 -0.063 0.000 2.146 4 F HA -0.165 4.362 4.527 0.000 0.000 0.298 4 F C 2.599 178.465 175.800 0.109 0.000 1.096 4 F CA 1.534 59.566 58.000 0.054 0.000 1.275 4 F CB -0.606 38.399 39.000 0.009 0.000 1.008 4 F HN 0.136 nan 8.300 nan 0.000 0.480 5 E N -0.228 120.044 120.200 0.120 0.000 2.152 5 E HA -0.197 4.153 4.350 0.000 0.000 0.192 5 E C 2.191 178.727 176.600 -0.106 0.000 0.983 5 E CA 0.925 57.316 56.400 -0.015 0.000 0.818 5 E CB -0.232 29.392 29.700 -0.125 0.000 0.758 5 E HN 0.420 nan 8.360 nan 0.000 0.467 6 M N 0.678 120.139 119.600 -0.231 0.000 2.099 6 M HA -0.151 4.329 4.480 0.000 0.000 0.262 6 M C 2.089 178.290 176.300 -0.164 0.000 1.067 6 M CA 1.417 56.491 55.300 -0.377 0.000 1.124 6 M CB 0.061 32.365 32.600 -0.492 0.000 1.353 6 M HN 0.139 nan 8.290 nan 0.000 0.410 7 L N -0.456 120.697 121.223 -0.116 0.000 2.056 7 L HA -0.207 4.133 4.340 0.000 0.000 0.207 7 L C 2.764 179.537 176.870 -0.161 0.000 1.078 7 L CA 0.836 55.593 54.840 -0.138 0.000 0.749 7 L CB -0.677 41.256 42.059 -0.210 0.000 0.901 7 L HN 0.285 nan 8.230 nan 0.000 0.433 8 R N 0.431 120.849 120.500 -0.138 0.000 2.096 8 R HA -0.188 4.152 4.340 0.000 0.000 0.240 8 R C 2.101 178.336 176.300 -0.108 0.000 1.139 8 R CA 1.655 57.620 56.100 -0.225 0.000 0.952 8 R CB -0.640 29.590 30.300 -0.116 0.000 0.854 8 R HN 0.334 nan 8.270 nan 0.000 0.436 9 I N 0.784 121.346 120.570 -0.014 0.000 2.179 9 I HA -0.275 3.895 4.170 0.000 0.000 0.242 9 I C 1.733 177.885 176.117 0.060 0.000 1.088 9 I CA 1.454 62.788 61.300 0.057 0.000 1.357 9 I CB -0.869 37.252 38.000 0.201 0.000 1.051 9 I HN 0.113 nan 8.210 nan 0.000 0.409 10 D N 0.617 121.076 120.400 0.098 0.000 2.117 10 D HA -0.138 4.502 4.640 0.000 0.000 0.198 10 D C 2.150 178.480 176.300 0.050 0.000 0.982 10 D CA 1.114 55.173 54.000 0.098 0.000 0.828 10 D CB 0.013 40.908 40.800 0.157 0.000 0.967 10 D HN 0.360 nan 8.370 nan 0.000 0.464 11 E N 0.082 120.280 120.200 -0.003 0.000 2.216 11 E HA 0.167 4.517 4.350 0.000 0.000 0.192 11 E C 1.521 178.120 176.600 -0.001 0.000 0.973 11 E CA 0.663 57.081 56.400 0.031 0.000 0.851 11 E CB 0.429 30.149 29.700 0.034 0.000 0.804 11 E HN 0.224 nan 8.360 nan 0.000 0.477 12 G N 1.455 110.216 108.800 -0.065 0.000 2.553 12 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 12 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 12 G C -0.864 173.988 174.900 -0.080 0.000 1.277 12 G CA -0.039 45.019 45.100 -0.070 0.000 0.910 12 G HN 0.222 nan 8.290 nan 0.000 0.576 13 L N 0.339 121.529 121.223 -0.055 0.000 2.555 13 L HA 0.727 5.067 4.340 0.000 0.000 0.264 13 L C -0.506 176.363 176.870 -0.002 0.000 0.972 13 L CA -0.684 54.141 54.840 -0.026 0.000 0.876 13 L CB 1.546 43.581 42.059 -0.041 0.000 1.216 13 L HN 0.680 nan 8.230 nan 0.000 0.415 14 R N 5.835 126.376 120.500 0.069 0.000 2.310 14 R HA 0.451 4.791 4.340 0.000 0.000 0.324 14 R C 0.436 176.826 176.300 0.151 0.000 0.955 14 R CA -0.543 55.612 56.100 0.092 0.000 0.830 14 R CB 1.676 32.035 30.300 0.098 0.000 1.154 14 R HN 0.778 nan 8.270 nan 0.000 0.458 15 L N 1.025 122.303 121.223 0.092 0.000 2.492 15 L HA 0.032 4.372 4.340 0.000 0.000 0.223 15 L C 0.243 177.171 176.870 0.095 0.000 1.132 15 L CA 1.060 55.949 54.840 0.081 0.000 0.850 15 L CB -0.134 41.953 42.059 0.047 0.000 0.966 15 L HN 0.217 nan 8.230 nan 0.000 0.454 16 K N -0.280 120.197 120.400 0.127 0.000 2.258 16 K HA 0.504 4.824 4.320 0.000 0.000 0.236 16 K C -0.367 176.363 176.600 0.216 0.000 1.008 16 K CA -0.646 55.720 56.287 0.132 0.000 0.869 16 K CB 1.701 34.265 32.500 0.106 0.000 1.171 16 K HN -0.173 nan 8.250 nan 0.000 0.447 17 I N 3.270 123.937 120.570 0.162 0.000 2.496 17 I HA 0.141 4.311 4.170 0.000 0.000 0.285 17 I C -0.481 175.802 176.117 0.278 0.000 1.080 17 I CA -0.196 61.200 61.300 0.159 0.000 1.404 17 I CB 0.071 38.108 38.000 0.061 0.000 1.403 17 I HN 0.565 nan 8.210 nan 0.000 0.539 18 Y N 4.752 125.148 120.300 0.160 0.000 2.638 18 Y HA 0.610 5.160 4.550 0.000 0.000 0.339 18 Y C -1.129 174.867 175.900 0.159 0.000 1.084 18 Y CA -1.633 56.554 58.100 0.146 0.000 1.068 18 Y CB 0.847 39.361 38.460 0.090 0.000 1.294 18 Y HN 0.298 nan 8.280 nan 0.000 0.480 19 K N 1.329 121.869 120.400 0.233 0.000 2.130 19 K HA 0.249 4.569 4.320 0.000 0.000 0.268 19 K C -1.007 175.667 176.600 0.123 0.000 0.983 19 K CA -0.838 55.469 56.287 0.034 0.000 0.893 19 K CB 1.679 34.122 32.500 -0.095 0.000 1.066 19 K HN 0.695 nan 8.250 nan 0.000 0.450 20 D N 0.959 121.371 120.400 0.019 0.000 2.054 20 D HA -0.064 4.576 4.640 0.000 0.000 0.241 20 D C 1.021 177.353 176.300 0.053 0.000 1.276 20 D CA 0.808 54.851 54.000 0.071 0.000 0.947 20 D CB 0.420 41.232 40.800 0.019 0.000 1.340 20 D HN 0.455 nan 8.370 nan 0.000 0.538 21 T N -0.453 114.127 114.554 0.044 0.000 3.057 21 T HA 0.038 4.388 4.350 0.000 0.000 0.254 21 T C 0.994 175.663 174.700 -0.053 0.000 1.094 21 T CA 0.420 62.532 62.100 0.021 0.000 1.088 21 T CB 0.071 68.976 68.868 0.061 0.000 0.934 21 T HN 0.294 nan 8.240 nan 0.000 0.497 22 E N 0.279 120.401 120.200 -0.130 0.000 2.481 22 E HA 0.311 4.661 4.350 0.000 0.000 0.198 22 E C 1.268 177.511 176.600 -0.595 0.000 1.027 22 E CA 0.040 56.245 56.400 -0.325 0.000 0.900 22 E CB 0.577 30.077 29.700 -0.333 0.000 0.993 22 E HN 0.428 nan 8.360 nan 0.000 0.482 23 G N 1.216 109.769 108.800 -0.411 0.000 2.132 23 G HA2 -0.255 3.705 3.960 0.000 0.000 0.234 23 G HA3 -0.255 3.705 3.960 0.000 0.000 0.234 23 G C -0.370 174.263 174.900 -0.446 0.000 0.989 23 G CA -0.203 44.663 45.100 -0.390 0.000 0.676 23 G HN 0.137 nan 8.290 nan 0.000 0.522 24 Y N -0.261 119.927 120.300 -0.187 0.000 2.310 24 Y HA 0.596 5.146 4.550 0.000 0.000 0.326 24 Y C 0.817 176.558 175.900 -0.265 0.000 1.151 24 Y CA -1.851 56.108 58.100 -0.234 0.000 1.195 24 Y CB 0.403 38.789 38.460 -0.124 0.000 1.210 24 Y HN 0.170 nan 8.280 nan 0.000 0.483 25 Y N 1.581 121.940 120.300 0.099 0.000 2.677 25 Y HA 0.178 4.728 4.550 0.000 0.000 0.335 25 Y C 0.651 176.473 175.900 -0.131 0.000 1.162 25 Y CA 0.170 58.252 58.100 -0.029 0.000 1.483 25 Y CB -0.275 38.178 38.460 -0.011 0.000 1.209 25 Y HN 0.486 nan 8.280 nan 0.000 0.528 26 T N 4.854 119.303 114.554 -0.176 0.000 2.901 26 T HA 0.738 5.088 4.350 0.000 0.000 0.293 26 T C -0.907 173.465 174.700 -0.547 0.000 1.084 26 T CA -0.742 61.114 62.100 -0.407 0.000 1.008 26 T CB 2.012 70.531 68.868 -0.582 0.000 1.170 26 T HN 0.516 nan 8.240 nan 0.000 0.509 27 I N -0.540 119.897 120.570 -0.222 0.000 3.181 27 I HA 0.519 4.689 4.170 0.000 0.000 0.311 27 I C 0.831 177.081 176.117 0.223 0.000 1.287 27 I CA 0.064 61.395 61.300 0.053 0.000 0.958 27 I CB 1.660 39.716 38.000 0.093 0.000 1.294 27 I HN 0.857 nan 8.210 nan 0.000 0.467 28 G N 4.268 113.216 108.800 0.248 0.000 2.634 28 G HA2 -0.310 3.650 3.960 0.000 0.000 0.318 28 G HA3 -0.310 3.650 3.960 0.000 0.000 0.318 28 G C 0.014 175.028 174.900 0.189 0.000 1.207 28 G CA 0.643 45.856 45.100 0.188 0.000 0.987 28 G HN 0.644 nan 8.290 nan 0.000 0.547 29 I N 2.527 123.187 120.570 0.151 0.000 2.448 29 I HA 0.485 4.655 4.170 0.000 0.000 0.284 29 I C 1.398 177.683 176.117 0.280 0.000 1.135 29 I CA 0.713 62.033 61.300 0.033 0.000 1.207 29 I CB 0.335 38.078 38.000 -0.428 0.000 1.548 29 I HN 1.641 nan 8.210 nan 0.000 0.543 30 G N 2.601 111.612 108.800 0.352 0.000 2.166 30 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 30 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 30 G C 0.328 175.422 174.900 0.324 0.000 0.986 30 G CA 0.075 45.442 45.100 0.445 0.000 0.683 30 G HN 0.703 nan 8.290 nan 0.000 0.527 31 H N -0.130 119.055 119.070 0.192 0.000 3.215 31 H HA 0.425 4.981 4.556 0.000 0.000 0.253 31 H C 0.744 176.068 175.328 -0.008 0.000 1.102 31 H CA -0.408 55.687 56.048 0.079 0.000 1.482 31 H CB 0.095 29.917 29.762 0.100 0.000 1.542 31 H HN 0.388 nan 8.280 nan 0.000 0.498 32 L N 6.004 126.988 121.223 -0.399 0.000 2.433 32 L HA 0.065 4.405 4.340 0.000 0.000 0.275 32 L C 0.181 176.811 176.870 -0.399 0.000 1.128 32 L CA 0.340 54.997 54.840 -0.305 0.000 0.875 32 L CB 0.165 42.084 42.059 -0.233 0.000 1.171 32 L HN 0.808 nan 8.230 nan 0.000 0.463 33 L N 3.303 124.424 121.223 -0.171 0.000 2.023 33 L HA 0.091 4.431 4.340 0.000 0.000 0.205 33 L C 1.046 177.876 176.870 -0.067 0.000 1.073 33 L CA 1.368 56.169 54.840 -0.066 0.000 0.745 33 L CB -0.224 41.864 42.059 0.047 0.000 0.900 33 L HN 0.863 nan 8.230 nan 0.000 0.435 34 T N -2.694 111.831 114.554 -0.049 0.000 2.686 34 T HA 0.156 4.506 4.350 0.000 0.000 0.308 34 T C -0.680 173.941 174.700 -0.132 0.000 1.667 34 T CA -0.706 61.346 62.100 -0.079 0.000 0.987 34 T CB 1.184 70.043 68.868 -0.015 0.000 1.652 34 T HN -0.008 nan 8.240 nan 0.000 0.496 35 K N 0.886 121.141 120.400 -0.242 0.000 2.372 35 K HA 0.250 4.570 4.320 0.000 0.000 0.200 35 K C 0.669 177.246 176.600 -0.039 0.000 1.022 35 K CA -0.146 55.888 56.287 -0.422 0.000 1.125 35 K CB 0.522 32.626 32.500 -0.661 0.000 0.855 35 K HN 0.439 nan 8.250 nan 0.000 0.524 36 S N 2.314 118.038 115.700 0.039 0.000 2.549 36 S HA 0.102 4.572 4.470 0.000 0.000 0.283 36 S C -1.599 173.124 174.600 0.206 0.000 1.320 36 S CA -1.323 56.942 58.200 0.108 0.000 1.058 36 S CB 0.700 63.955 63.200 0.093 0.000 0.882 36 S HN 0.028 nan 8.310 nan 0.000 0.498 37 P HA 0.085 nan 4.420 nan 0.000 0.245 37 P C 0.058 177.531 177.300 0.288 0.000 1.212 37 P CA 0.152 63.359 63.100 0.179 0.000 0.774 37 P CB -0.011 31.753 31.700 0.106 0.000 0.999 38 S N 0.416 116.267 115.700 0.251 0.000 2.457 38 S HA 0.219 4.689 4.470 0.000 0.000 0.289 38 S C 1.003 175.631 174.600 0.047 0.000 1.163 38 S CA -0.789 57.503 58.200 0.153 0.000 1.078 38 S CB 0.153 63.394 63.200 0.068 0.000 0.987 38 S HN -0.085 nan 8.310 nan 0.000 0.482 39 L N 4.891 126.051 121.223 -0.104 0.000 2.156 39 L HA -0.045 4.295 4.340 0.000 0.000 0.208 39 L C 1.649 178.347 176.870 -0.287 0.000 1.095 39 L CA 1.331 55.889 54.840 -0.470 0.000 0.770 39 L CB -0.719 41.158 42.059 -0.303 0.000 0.914 39 L HN 0.717 nan 8.230 nan 0.000 0.439 40 N N 0.525 119.147 118.700 -0.130 0.000 2.106 40 N HA -0.139 4.601 4.740 0.000 0.000 0.188 40 N C 1.864 177.332 175.510 -0.070 0.000 1.029 40 N CA 1.475 54.475 53.050 -0.082 0.000 0.848 40 N CB -0.194 38.268 38.487 -0.041 0.000 1.007 40 N HN 0.348 nan 8.380 nan 0.000 0.423 41 A N 1.524 124.316 122.820 -0.048 0.000 1.859 41 A HA -0.107 4.213 4.320 0.000 0.000 0.217 41 A C 2.450 180.013 177.584 -0.035 0.000 1.198 41 A CA 2.466 54.490 52.037 -0.023 0.000 0.629 41 A CB -1.118 17.889 19.000 0.012 0.000 0.830 41 A HN 0.341 nan 8.150 nan 0.000 0.446 42 A N -0.639 122.142 122.820 -0.065 0.000 1.883 42 A HA -0.225 4.095 4.320 0.000 0.000 0.217 42 A C 2.128 179.663 177.584 -0.081 0.000 1.186 42 A CA 2.269 54.266 52.037 -0.067 0.000 0.624 42 A CB -0.557 18.346 19.000 -0.162 0.000 0.822 42 A HN 0.532 nan 8.150 nan 0.000 0.444 43 K N -0.585 119.734 120.400 -0.136 0.000 2.074 43 K HA -0.142 4.178 4.320 0.000 0.000 0.209 43 K C 2.503 179.076 176.600 -0.045 0.000 1.048 43 K CA 1.552 57.784 56.287 -0.092 0.000 0.926 43 K CB -0.238 32.200 32.500 -0.105 0.000 0.713 43 K HN 0.454 nan 8.250 nan 0.000 0.444 44 S N 0.313 115.989 115.700 -0.040 0.000 2.355 44 S HA -0.150 4.320 4.470 0.000 0.000 0.222 44 S C 1.780 176.375 174.600 -0.008 0.000 1.031 44 S CA 1.085 59.273 58.200 -0.021 0.000 0.993 44 S CB -0.178 63.011 63.200 -0.018 0.000 0.859 44 S HN 0.227 nan 8.310 nan 0.000 0.453 45 E N 0.929 121.126 120.200 -0.004 0.000 2.070 45 E HA -0.174 4.176 4.350 0.000 0.000 0.197 45 E C 2.099 178.715 176.600 0.027 0.000 1.004 45 E CA 1.282 57.689 56.400 0.013 0.000 0.805 45 E CB -0.722 28.989 29.700 0.018 0.000 0.744 45 E HN 0.483 nan 8.360 nan 0.000 0.451 46 L N 1.619 122.857 121.223 0.025 0.000 1.971 46 L HA -0.228 4.112 4.340 0.000 0.000 0.215 46 L C 1.925 178.803 176.870 0.014 0.000 1.072 46 L CA 2.444 57.304 54.840 0.032 0.000 0.758 46 L CB -0.876 41.196 42.059 0.023 0.000 0.889 46 L HN 0.009 nan 8.230 nan 0.000 0.433 47 D N -0.940 119.462 120.400 0.004 0.000 2.158 47 D HA -0.235 4.405 4.640 0.000 0.000 0.197 47 D C 2.190 178.491 176.300 0.001 0.000 0.995 47 D CA 1.196 55.196 54.000 -0.000 0.000 0.846 47 D CB -0.039 40.758 40.800 -0.005 0.000 0.941 47 D HN 0.261 nan 8.370 nan 0.000 0.456 48 K N -0.124 120.279 120.400 0.005 0.000 2.057 48 K HA -0.039 4.281 4.320 0.000 0.000 0.206 48 K C 1.946 178.550 176.600 0.007 0.000 1.050 48 K CA 0.999 57.289 56.287 0.006 0.000 0.935 48 K CB -0.122 32.382 32.500 0.007 0.000 0.715 48 K HN 0.137 nan 8.250 nan 0.000 0.439 49 A N 1.130 123.958 122.820 0.014 0.000 2.015 49 A HA -0.091 4.229 4.320 0.000 0.000 0.219 49 A C 2.058 179.634 177.584 -0.014 0.000 1.163 49 A CA 0.969 53.011 52.037 0.008 0.000 0.646 49 A CB -0.297 18.715 19.000 0.020 0.000 0.806 49 A HN 0.255 nan 8.150 nan 0.000 0.448 50 I N -0.461 120.102 120.570 -0.011 0.000 2.188 50 I HA -0.186 3.984 4.170 0.000 0.000 0.237 50 I C 3.003 179.115 176.117 -0.008 0.000 1.073 50 I CA 1.104 62.397 61.300 -0.013 0.000 1.359 50 I CB -0.838 37.157 38.000 -0.008 0.000 1.083 50 I HN 0.517 nan 8.210 nan 0.000 0.412 51 N N 1.304 120.001 118.700 -0.004 0.000 2.192 51 N HA -0.226 4.514 4.740 0.000 0.000 0.188 51 N C 2.041 177.549 175.510 -0.003 0.000 1.013 51 N CA 1.754 54.802 53.050 -0.003 0.000 0.863 51 N CB -0.882 37.604 38.487 -0.002 0.000 0.990 51 N HN 0.496 nan 8.380 nan 0.000 0.430 52 A N 0.294 123.113 122.820 -0.003 0.000 1.903 52 A HA 0.123 4.443 4.320 0.000 0.000 0.219 52 A C 2.762 180.344 177.584 -0.004 0.000 1.191 52 A CA 2.722 54.757 52.037 -0.003 0.000 0.638 52 A CB -0.979 18.020 19.000 -0.001 0.000 0.823 52 A HN 1.182 nan 8.150 nan 0.000 0.451 53 A N -1.811 121.005 122.820 -0.006 0.000 1.935 53 A HA 0.417 4.737 4.320 0.000 0.000 0.214 53 A C 1.609 179.190 177.584 -0.005 0.000 1.178 53 A CA 1.935 53.969 52.037 -0.006 0.000 0.640 53 A CB -0.254 18.742 19.000 -0.007 0.000 0.825 53 A HN 1.018 nan 8.150 nan 0.000 0.447 54 K N -0.591 119.807 120.400 -0.004 0.000 2.920 54 K HA 0.665 4.985 4.320 0.000 0.000 0.175 54 K C -0.348 176.250 176.600 -0.003 0.000 1.099 54 K CA 0.519 56.804 56.287 -0.004 0.000 0.939 54 K CB -0.324 32.174 32.500 -0.003 0.000 1.148 54 K HN 1.420 nan 8.250 nan 0.000 0.613 55 S N -0.026 115.672 115.700 -0.003 0.000 2.856 55 S HA 0.541 5.011 4.470 0.000 0.000 0.140 55 S C 0.019 174.617 174.600 -0.002 0.000 0.931 55 S CA 0.751 58.949 58.200 -0.003 0.000 0.993 55 S CB -0.509 62.689 63.200 -0.003 0.000 1.688 55 S HN 1.532 nan 8.310 nan 0.000 0.529 56 E N -0.158 120.040 120.200 -0.003 0.000 3.165 56 E HA 0.757 5.107 4.350 0.000 0.000 0.299 56 E C 0.610 177.208 176.600 -0.003 0.000 1.083 56 E CA 0.317 56.716 56.400 -0.002 0.000 1.121 56 E CB -1.233 28.466 29.700 -0.002 0.000 1.274 56 E HN 2.327 nan 8.360 nan 0.000 0.394 57 L N -2.824 118.398 121.223 -0.002 0.000 4.613 57 L HA 0.253 4.593 4.340 0.000 0.000 0.409 57 L C 0.407 177.275 176.870 -0.003 0.000 1.100 57 L CA 1.926 56.764 54.840 -0.002 0.000 1.029 57 L CB -2.335 39.723 42.059 -0.002 0.000 2.137 57 L HN 2.131 nan 8.230 nan 0.000 0.713 58 D N -3.176 117.222 120.400 -0.003 0.000 2.886 58 D HA 0.918 5.558 4.640 0.000 0.000 0.216 58 D C 1.070 177.368 176.300 -0.003 0.000 1.256 58 D CA 0.977 54.975 54.000 -0.003 0.000 0.844 58 D CB 0.996 41.794 40.800 -0.004 0.000 1.669 58 D HN 2.291 nan 8.370 nan 0.000 0.513 59 K N -1.580 118.818 120.400 -0.003 0.000 2.914 59 K HA 0.150 4.470 4.320 0.000 0.000 0.253 59 K C 0.497 177.096 176.600 -0.002 0.000 0.986 59 K CA 2.235 58.520 56.287 -0.003 0.000 0.730 59 K CB -2.509 29.989 32.500 -0.003 0.000 1.228 59 K HN 2.341 nan 8.250 nan 0.000 0.483 60 A N -0.967 121.852 122.820 -0.002 0.000 2.842 60 A HA 0.756 5.076 4.320 0.000 0.000 0.339 60 A C 1.733 179.316 177.584 -0.002 0.000 1.177 60 A CA 0.325 52.360 52.037 -0.002 0.000 0.797 60 A CB -0.086 18.913 19.000 -0.002 0.000 1.094 60 A HN 1.739 nan 8.150 nan 0.000 0.474 61 I N 0.407 120.976 120.570 -0.002 0.000 2.567 61 I HA 0.363 4.533 4.170 0.000 0.000 0.257 61 I C 1.497 177.613 176.117 -0.002 0.000 1.184 61 I CA 1.186 62.485 61.300 -0.002 0.000 1.451 61 I CB -1.318 36.681 38.000 -0.001 0.000 1.089 61 I HN 1.961 nan 8.210 nan 0.000 0.441 62 G N -0.499 108.300 108.800 -0.002 0.000 2.780 62 G HA2 0.428 4.388 3.960 0.000 0.000 0.364 62 G HA3 0.428 4.388 3.960 0.000 0.000 0.364 62 G C 0.177 175.077 174.900 -0.001 0.000 1.045 62 G CA -0.097 45.002 45.100 -0.002 0.000 1.202 62 G HN 1.935 nan 8.290 nan 0.000 0.534 63 G N 0.673 109.472 108.800 -0.001 0.000 4.951 63 G HA2 0.709 4.669 3.960 0.000 0.000 0.282 63 G HA3 0.709 4.669 3.960 0.000 0.000 0.282 63 G C 0.856 175.756 174.900 -0.000 0.000 1.301 63 G CA 0.750 45.850 45.100 -0.001 0.000 0.975 63 G HN 1.435 nan 8.290 nan 0.000 0.589 64 G N -0.136 108.663 108.800 -0.001 0.000 2.670 64 G HA2 0.475 4.435 3.960 0.000 0.000 0.233 64 G HA3 0.475 4.435 3.960 0.000 0.000 0.233 64 G C 0.413 175.312 174.900 -0.001 0.000 1.251 64 G CA 0.427 45.526 45.100 -0.002 0.000 0.849 64 G HN 0.796 nan 8.290 nan 0.000 0.588 65 G N -0.870 107.929 108.800 -0.001 0.000 2.638 65 G HA2 0.623 4.583 3.960 0.000 0.000 0.302 65 G HA3 0.623 4.583 3.960 0.000 0.000 0.302 65 G C -0.040 174.859 174.900 -0.003 0.000 1.365 65 G CA -0.012 45.088 45.100 0.001 0.000 0.987 65 G HN 0.969 nan 8.290 nan 0.000 0.495 66 G N -0.172 108.626 108.800 -0.004 0.000 2.396 66 G HA2 0.516 4.476 3.960 0.000 0.000 0.292 66 G HA3 0.516 4.476 3.960 0.000 0.000 0.292 66 G C 1.266 176.161 174.900 -0.008 0.000 1.106 66 G CA 0.763 45.856 45.100 -0.011 0.000 1.055 66 G HN 1.909 nan 8.290 nan 0.000 0.424 67 G N 0.821 109.611 108.800 -0.016 0.000 2.337 67 G HA2 -0.211 3.749 3.960 0.000 0.000 0.290 67 G HA3 -0.211 3.749 3.960 0.000 0.000 0.290 67 G C 0.282 175.195 174.900 0.022 0.000 1.003 67 G CA 0.645 45.740 45.100 -0.008 0.000 0.825 67 G HN 1.049 nan 8.290 nan 0.000 0.509 68 V N 0.397 120.323 119.914 0.020 0.000 2.628 68 V HA 0.819 4.939 4.120 0.000 0.000 0.306 68 V C 0.323 176.435 176.094 0.030 0.000 1.045 68 V CA -0.722 61.596 62.300 0.030 0.000 0.905 68 V CB 2.185 34.022 31.823 0.023 0.000 0.997 68 V HN 0.412 nan 8.190 nan 0.000 0.436 69 I N 1.918 122.511 120.570 0.039 0.000 2.934 69 I HA 0.578 4.748 4.170 0.000 0.000 0.306 69 I C -0.252 175.883 176.117 0.030 0.000 1.110 69 I CA -0.113 61.208 61.300 0.034 0.000 1.019 69 I CB 2.761 40.788 38.000 0.045 0.000 1.227 69 I HN 0.589 nan 8.210 nan 0.000 0.434 70 T N 4.833 119.400 114.554 0.023 0.000 2.928 70 T HA 0.259 4.609 4.350 0.000 0.000 0.284 70 T C -0.403 174.311 174.700 0.023 0.000 1.008 70 T CA -0.475 61.637 62.100 0.019 0.000 1.057 70 T CB 1.113 69.989 68.868 0.013 0.000 1.018 70 T HN 0.560 nan 8.240 nan 0.000 0.493 71 K N 1.501 121.913 120.400 0.021 0.000 2.138 71 K HA 0.190 4.510 4.320 0.000 0.000 0.251 71 K C 0.644 177.259 176.600 0.024 0.000 1.015 71 K CA 0.477 56.778 56.287 0.023 0.000 0.917 71 K CB 0.367 32.876 32.500 0.015 0.000 1.021 71 K HN 0.793 nan 8.250 nan 0.000 0.485 72 D N -0.666 119.754 120.400 0.033 0.000 2.880 72 D HA -0.287 4.353 4.640 0.000 0.000 0.198 72 D C 0.477 176.795 176.300 0.030 0.000 1.059 72 D CA 2.218 56.237 54.000 0.032 0.000 1.019 72 D CB -0.994 39.816 40.800 0.018 0.000 1.112 72 D HN 0.783 nan 8.370 nan 0.000 0.424 73 E N -0.777 119.440 120.200 0.029 0.000 2.256 73 E HA 0.381 4.731 4.350 0.000 0.000 0.198 73 E C 2.170 178.784 176.600 0.023 0.000 0.908 73 E CA 0.450 56.861 56.400 0.018 0.000 0.915 73 E CB -0.087 29.620 29.700 0.012 0.000 0.890 73 E HN 0.406 nan 8.360 nan 0.000 0.484 74 A N 0.945 123.790 122.820 0.041 0.000 2.014 74 A HA -0.118 4.202 4.320 0.000 0.000 0.218 74 A C 1.752 179.419 177.584 0.139 0.000 1.163 74 A CA 1.089 53.165 52.037 0.065 0.000 0.652 74 A CB -0.289 18.751 19.000 0.067 0.000 0.808 74 A HN 0.200 nan 8.150 nan 0.000 0.449 75 E N -0.553 119.729 120.200 0.136 0.000 2.208 75 E HA -0.151 4.199 4.350 0.000 0.000 0.193 75 E C 1.938 178.658 176.600 0.199 0.000 0.988 75 E CA 1.146 57.681 56.400 0.225 0.000 0.828 75 E CB 0.008 29.797 29.700 0.148 0.000 0.763 75 E HN 0.594 nan 8.360 nan 0.000 0.478 76 K N 1.076 121.538 120.400 0.103 0.000 2.001 76 K HA -0.122 4.198 4.320 0.000 0.000 0.208 76 K C 1.860 178.495 176.600 0.057 0.000 1.048 76 K CA 1.102 57.423 56.287 0.056 0.000 0.932 76 K CB -0.175 32.336 32.500 0.019 0.000 0.715 76 K HN 0.025 nan 8.250 nan 0.000 0.437 77 L N 0.026 121.265 121.223 0.027 0.000 2.046 77 L HA -0.125 4.215 4.340 0.000 0.000 0.208 77 L C 2.389 179.346 176.870 0.145 0.000 1.077 77 L CA 1.165 55.977 54.840 -0.046 0.000 0.747 77 L CB -0.670 41.165 42.059 -0.373 0.000 0.896 77 L HN 0.188 nan 8.230 nan 0.000 0.432 78 F N 1.307 121.317 119.950 0.100 0.000 2.120 78 F HA -0.265 4.262 4.527 0.000 0.000 0.300 78 F C 2.444 178.407 175.800 0.271 0.000 1.095 78 F CA 1.629 59.767 58.000 0.230 0.000 1.249 78 F CB -0.577 38.543 39.000 0.200 0.000 0.995 78 F HN 0.111 nan 8.300 nan 0.000 0.480 79 N N 0.548 119.252 118.700 0.007 0.000 2.188 79 N HA -0.193 4.547 4.740 0.000 0.000 0.184 79 N C 1.872 177.398 175.510 0.026 0.000 1.018 79 N CA 1.589 54.622 53.050 -0.029 0.000 0.858 79 N CB -0.230 38.259 38.487 0.004 0.000 0.989 79 N HN 0.652 nan 8.380 nan 0.000 0.426 80 Q N -0.261 119.567 119.800 0.046 0.000 2.172 80 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 80 Q C 0.764 176.798 176.000 0.056 0.000 0.964 80 Q CA 0.900 56.730 55.803 0.046 0.000 0.855 80 Q CB -0.098 28.663 28.738 0.038 0.000 0.918 80 Q HN 0.116 nan 8.270 nan 0.000 0.444 81 D N 1.230 121.694 120.400 0.106 0.000 2.117 81 D HA -0.096 4.544 4.640 0.000 0.000 0.198 81 D C 2.131 178.495 176.300 0.107 0.000 0.982 81 D CA 1.106 55.174 54.000 0.113 0.000 0.828 81 D CB -0.004 40.938 40.800 0.236 0.000 0.967 81 D HN 0.114 nan 8.370 nan 0.000 0.464 82 V N 1.013 120.980 119.914 0.088 0.000 2.343 82 V HA -0.230 3.890 4.120 0.000 0.000 0.247 82 V C 2.106 178.171 176.094 -0.048 0.000 1.051 82 V CA 1.748 64.027 62.300 -0.035 0.000 1.036 82 V CB -0.464 31.088 31.823 -0.452 0.000 0.654 82 V HN 0.094 nan 8.190 nan 0.000 0.451 83 D N 0.508 120.901 120.400 -0.011 0.000 2.092 83 D HA -0.177 4.463 4.640 0.000 0.000 0.193 83 D C 2.169 178.457 176.300 -0.020 0.000 0.994 83 D CA 1.752 55.751 54.000 -0.001 0.000 0.828 83 D CB -0.242 40.571 40.800 0.022 0.000 0.963 83 D HN 0.340 nan 8.370 nan 0.000 0.450 84 A N 0.516 123.328 122.820 -0.014 0.000 1.917 84 A HA -0.095 4.225 4.320 0.000 0.000 0.219 84 A C 2.388 179.943 177.584 -0.048 0.000 1.182 84 A CA 2.742 54.761 52.037 -0.031 0.000 0.633 84 A CB -1.218 17.762 19.000 -0.033 0.000 0.819 84 A HN 0.354 nan 8.150 nan 0.000 0.448 85 A N -0.624 122.174 122.820 -0.036 0.000 1.877 85 A HA -0.023 4.297 4.320 0.000 0.000 0.216 85 A C 2.212 179.752 177.584 -0.073 0.000 1.186 85 A CA 1.876 53.892 52.037 -0.035 0.000 0.620 85 A CB -1.060 17.967 19.000 0.045 0.000 0.822 85 A HN 0.503 nan 8.150 nan 0.000 0.443 86 V N 0.091 119.952 119.914 -0.088 0.000 2.469 86 V HA -0.278 3.843 4.120 0.000 0.000 0.251 86 V C 2.597 178.583 176.094 -0.180 0.000 1.064 86 V CA 2.236 64.439 62.300 -0.162 0.000 1.066 86 V CB -0.916 30.834 31.823 -0.123 0.000 0.667 86 V HN 0.509 nan 8.190 nan 0.000 0.461 87 R N 0.144 120.578 120.500 -0.110 0.000 2.090 87 R HA -0.022 4.318 4.340 0.000 0.000 0.228 87 R C 2.541 178.784 176.300 -0.095 0.000 1.110 87 R CA 1.210 57.254 56.100 -0.093 0.000 0.973 87 R CB -0.758 29.507 30.300 -0.058 0.000 0.869 87 R HN 0.579 nan 8.270 nan 0.000 0.440 88 G N 1.665 110.412 108.800 -0.088 0.000 2.459 88 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 88 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 88 G C 1.430 176.275 174.900 -0.092 0.000 1.183 88 G CA 0.752 45.805 45.100 -0.078 0.000 0.776 88 G HN 0.119 nan 8.290 nan 0.000 0.552 89 I N 0.526 121.017 120.570 -0.132 0.000 2.039 89 I HA -0.229 3.941 4.170 0.000 0.000 0.233 89 I C 2.826 178.840 176.117 -0.170 0.000 1.040 89 I CA 1.161 62.360 61.300 -0.168 0.000 1.308 89 I CB -0.449 37.373 38.000 -0.296 0.000 1.035 89 I HN 0.124 nan 8.210 nan 0.000 0.392 90 L N 0.180 121.258 121.223 -0.241 0.000 2.064 90 L HA -0.312 4.028 4.340 0.000 0.000 0.216 90 L C 2.692 179.511 176.870 -0.085 0.000 1.077 90 L CA 1.869 56.607 54.840 -0.169 0.000 0.766 90 L CB -0.788 41.174 42.059 -0.162 0.000 0.890 90 L HN 0.347 nan 8.230 nan 0.000 0.435 91 R N 0.375 120.830 120.500 -0.075 0.000 2.235 91 R HA -0.064 4.276 4.340 0.000 0.000 0.213 91 R C 0.981 177.259 176.300 -0.035 0.000 1.059 91 R CA 0.383 56.455 56.100 -0.047 0.000 0.997 91 R CB -0.006 30.267 30.300 -0.045 0.000 0.884 91 R HN 0.283 nan 8.270 nan 0.000 0.462 92 N N 0.387 119.062 118.700 -0.040 0.000 2.414 92 N HA 0.057 4.797 4.740 0.000 0.000 0.256 92 N C 0.333 175.837 175.510 -0.010 0.000 1.029 92 N CA 0.365 53.401 53.050 -0.024 0.000 0.948 92 N CB 1.737 40.209 38.487 -0.026 0.000 1.102 92 N HN 0.256 nan 8.380 nan 0.000 0.496 93 A N 4.801 127.620 122.820 -0.003 0.000 1.948 93 A HA -0.163 4.157 4.320 0.000 0.000 0.220 93 A C 2.051 179.643 177.584 0.013 0.000 1.177 93 A CA 1.426 53.466 52.037 0.005 0.000 0.636 93 A CB -0.106 18.897 19.000 0.004 0.000 0.815 93 A HN 0.759 nan 8.150 nan 0.000 0.449 94 K N -0.919 119.489 120.400 0.014 0.000 2.137 94 K HA 0.155 4.475 4.320 0.000 0.000 0.202 94 K C 1.822 178.441 176.600 0.031 0.000 1.052 94 K CA 0.852 57.152 56.287 0.022 0.000 0.961 94 K CB -0.155 32.359 32.500 0.023 0.000 0.741 94 K HN 0.508 nan 8.250 nan 0.000 0.452 95 L N 0.527 121.766 121.223 0.026 0.000 2.127 95 L HA -0.058 4.282 4.340 0.000 0.000 0.203 95 L C 2.466 179.380 176.870 0.074 0.000 1.080 95 L CA 0.807 55.672 54.840 0.040 0.000 0.768 95 L CB -0.410 41.655 42.059 0.010 0.000 0.924 95 L HN 0.089 nan 8.230 nan 0.000 0.444 96 K N 0.615 121.041 120.400 0.043 0.000 2.034 96 K HA -0.207 4.113 4.320 0.000 0.000 0.214 96 K C -0.483 176.199 176.600 0.136 0.000 1.051 96 K CA 2.089 58.418 56.287 0.071 0.000 0.931 96 K CB -0.830 31.687 32.500 0.028 0.000 0.715 96 K HN 0.181 nan 8.250 nan 0.000 0.446 97 P HA -0.128 nan 4.420 nan 0.000 0.216 97 P C 1.458 178.817 177.300 0.097 0.000 1.153 97 P CA 1.083 64.233 63.100 0.083 0.000 0.848 97 P CB -0.021 31.710 31.700 0.051 0.000 0.787 98 V N -0.907 119.070 119.914 0.105 0.000 2.261 98 V HA -0.277 3.843 4.120 0.000 0.000 0.246 98 V C 2.483 178.664 176.094 0.145 0.000 1.047 98 V CA 1.896 64.261 62.300 0.109 0.000 1.015 98 V CB -1.660 30.221 31.823 0.097 0.000 0.642 98 V HN -0.002 nan 8.190 nan 0.000 0.446 99 Y N 1.687 122.021 120.300 0.056 0.000 2.081 99 Y HA -0.298 4.252 4.550 0.000 0.000 0.280 99 Y C 2.400 178.331 175.900 0.052 0.000 1.163 99 Y CA 2.249 60.384 58.100 0.057 0.000 1.135 99 Y CB -0.484 37.999 38.460 0.039 0.000 0.970 99 Y HN 0.308 nan 8.280 nan 0.000 0.498 100 D N -0.528 119.989 120.400 0.195 0.000 2.123 100 D HA -0.200 4.440 4.640 0.000 0.000 0.196 100 D C 2.462 178.764 176.300 0.004 0.000 0.992 100 D CA 1.883 55.937 54.000 0.089 0.000 0.833 100 D CB -0.678 40.196 40.800 0.123 0.000 0.954 100 D HN 0.481 nan 8.370 nan 0.000 0.455 101 S N -0.534 115.187 115.700 0.036 0.000 2.507 101 S HA -0.039 4.431 4.470 0.000 0.000 0.235 101 S C 1.029 175.660 174.600 0.051 0.000 0.988 101 S CA 0.027 58.254 58.200 0.044 0.000 0.944 101 S CB -0.216 63.020 63.200 0.060 0.000 0.762 101 S HN 0.111 nan 8.310 nan 0.000 0.526 102 L N 2.292 123.515 121.223 -0.000 0.000 2.439 102 L HA 0.397 4.737 4.340 0.000 0.000 0.259 102 L C 0.240 177.050 176.870 -0.100 0.000 1.129 102 L CA -0.898 53.938 54.840 -0.008 0.000 0.803 102 L CB 0.653 42.697 42.059 -0.025 0.000 1.161 102 L HN 0.419 nan 8.230 nan 0.000 0.462 103 D N 0.585 120.919 120.400 -0.110 0.000 2.332 103 D HA 0.215 4.855 4.640 0.000 0.000 0.252 103 D C 0.633 176.832 176.300 -0.169 0.000 1.050 103 D CA -0.272 53.651 54.000 -0.127 0.000 0.970 103 D CB 1.707 42.432 40.800 -0.125 0.000 1.141 103 D HN 0.560 nan 8.370 nan 0.000 0.485 104 A N 1.341 124.088 122.820 -0.123 0.000 1.896 104 A HA -0.228 4.092 4.320 0.000 0.000 0.220 104 A C 2.324 179.836 177.584 -0.119 0.000 1.206 104 A CA 2.512 54.496 52.037 -0.089 0.000 0.647 104 A CB -1.198 17.801 19.000 -0.001 0.000 0.828 104 A HN 0.483 nan 8.150 nan 0.000 0.455 105 V N -0.398 119.388 119.914 -0.214 0.000 2.252 105 V HA -0.323 3.797 4.120 0.000 0.000 0.249 105 V C 2.582 178.358 176.094 -0.530 0.000 1.056 105 V CA 2.559 64.552 62.300 -0.512 0.000 1.022 105 V CB -0.807 30.561 31.823 -0.759 0.000 0.641 105 V HN 0.572 nan 8.190 nan 0.000 0.445 106 R N -1.005 119.253 120.500 -0.403 0.000 2.276 106 R HA 0.017 4.357 4.340 0.000 0.000 0.203 106 R C 2.421 178.605 176.300 -0.194 0.000 1.017 106 R CA 0.530 56.430 56.100 -0.333 0.000 1.010 106 R CB -0.201 30.010 30.300 -0.149 0.000 0.900 106 R HN 0.438 nan 8.270 nan 0.000 0.469 107 R N -0.164 120.223 120.500 -0.188 0.000 2.093 107 R HA 0.041 4.381 4.340 0.000 0.000 0.224 107 R C 1.947 178.242 176.300 -0.009 0.000 1.101 107 R CA 1.283 57.300 56.100 -0.139 0.000 0.979 107 R CB 0.001 30.098 30.300 -0.339 0.000 0.877 107 R HN 0.151 nan 8.270 nan 0.000 0.441 108 A N 0.140 122.920 122.820 -0.066 0.000 2.119 108 A HA 0.092 4.412 4.320 0.000 0.000 0.216 108 A C 2.046 179.547 177.584 -0.138 0.000 1.152 108 A CA 1.110 53.121 52.037 -0.043 0.000 0.708 108 A CB -0.180 18.845 19.000 0.041 0.000 0.805 108 A HN 0.387 nan 8.150 nan 0.000 0.460 109 A N -0.398 122.226 122.820 -0.327 0.000 1.929 109 A HA 0.095 4.415 4.320 0.000 0.000 0.216 109 A C 2.012 179.371 177.584 -0.375 0.000 1.176 109 A CA 1.434 53.127 52.037 -0.574 0.000 0.628 109 A CB -0.467 17.752 19.000 -1.302 0.000 0.816 109 A HN 0.505 nan 8.150 nan 0.000 0.444 110 L N 0.223 121.377 121.223 -0.114 0.000 1.994 110 L HA -0.093 4.247 4.340 0.000 0.000 0.208 110 L C 2.254 179.172 176.870 0.079 0.000 1.071 110 L CA 1.803 56.767 54.840 0.207 0.000 0.745 110 L CB -0.510 41.752 42.059 0.337 0.000 0.892 110 L HN 0.428 nan 8.230 nan 0.000 0.431 111 I N -0.275 120.339 120.570 0.074 0.000 2.248 111 I HA -0.371 3.799 4.170 0.000 0.000 0.248 111 I C 2.292 178.435 176.117 0.042 0.000 1.107 111 I CA 1.829 63.157 61.300 0.046 0.000 1.373 111 I CB -0.526 37.487 38.000 0.023 0.000 1.055 111 I HN 0.507 nan 8.210 nan 0.000 0.418 112 N N 0.800 119.497 118.700 -0.005 0.000 2.058 112 N HA -0.212 4.528 4.740 0.000 0.000 0.191 112 N C 2.092 177.651 175.510 0.082 0.000 1.037 112 N CA 1.373 54.431 53.050 0.014 0.000 0.848 112 N CB -0.021 38.454 38.487 -0.019 0.000 1.021 112 N HN 0.166 nan 8.380 nan 0.000 0.422 113 M N -0.021 119.568 119.600 -0.018 0.000 2.080 113 M HA -0.184 4.296 4.480 0.000 0.000 0.260 113 M C 2.104 178.336 176.300 -0.113 0.000 1.068 113 M CA 1.289 56.481 55.300 -0.180 0.000 1.109 113 M CB -0.254 32.129 32.600 -0.362 0.000 1.342 113 M HN 0.122 nan 8.290 nan 0.000 0.405 114 V N 0.034 119.922 119.914 -0.045 0.000 2.255 114 V HA -0.303 3.817 4.120 0.000 0.000 0.247 114 V C 2.128 178.242 176.094 0.035 0.000 1.051 114 V CA 2.159 64.445 62.300 -0.023 0.000 1.018 114 V CB -0.893 30.921 31.823 -0.015 0.000 0.641 114 V HN 0.397 nan 8.190 nan 0.000 0.445 115 F N 0.488 120.414 119.950 -0.040 0.000 2.154 115 F HA -0.277 4.250 4.527 0.000 0.000 0.301 115 F C 2.519 178.335 175.800 0.026 0.000 1.087 115 F CA 2.470 60.471 58.000 0.002 0.000 1.274 115 F CB -0.217 38.800 39.000 0.029 0.000 1.009 115 F HN 0.165 nan 8.300 nan 0.000 0.485 116 Q N -0.188 119.796 119.800 0.306 0.000 2.089 116 Q HA -0.099 4.241 4.340 0.000 0.000 0.195 116 Q C 1.957 178.012 176.000 0.092 0.000 0.963 116 Q CA 1.573 57.522 55.803 0.243 0.000 0.834 116 Q CB 0.009 28.912 28.738 0.275 0.000 0.906 116 Q HN 0.625 nan 8.270 nan 0.000 0.452 117 M N -2.291 117.314 119.600 0.010 0.000 2.313 117 M HA 0.402 4.882 4.480 0.000 0.000 0.273 117 M C 0.454 176.744 176.300 -0.017 0.000 1.049 117 M CA 0.458 55.760 55.300 0.003 0.000 1.004 117 M CB 1.280 33.873 32.600 -0.011 0.000 1.461 117 M HN 0.087 nan 8.290 nan 0.000 0.514 118 G N 2.146 110.919 108.800 -0.045 0.000 2.755 118 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 118 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 118 G C -0.043 174.833 174.900 -0.041 0.000 1.427 118 G CA 0.156 45.223 45.100 -0.054 0.000 0.873 118 G HN 0.634 nan 8.290 nan 0.000 0.580 119 E N -0.434 119.740 120.200 -0.042 0.000 2.045 119 E HA -0.303 4.047 4.350 0.000 0.000 0.212 119 E C 2.840 179.434 176.600 -0.010 0.000 1.039 119 E CA 3.573 59.954 56.400 -0.032 0.000 0.860 119 E CB -0.362 29.316 29.700 -0.036 0.000 0.776 119 E HN 1.098 nan 8.360 nan 0.000 0.467 120 T N -2.199 112.353 114.554 -0.003 0.000 2.803 120 T HA -0.092 4.258 4.350 0.000 0.000 0.269 120 T C 1.853 176.581 174.700 0.047 0.000 1.052 120 T CA 1.292 63.402 62.100 0.017 0.000 1.136 120 T CB -0.799 68.074 68.868 0.008 0.000 0.864 120 T HN 0.318 nan 8.240 nan 0.000 0.467 121 G N 1.290 110.120 108.800 0.050 0.000 2.434 121 G HA2 -0.109 3.851 3.960 0.000 0.000 0.214 121 G HA3 -0.109 3.851 3.960 0.000 0.000 0.214 121 G C 1.652 176.666 174.900 0.190 0.000 1.202 121 G CA 0.941 46.106 45.100 0.109 0.000 0.788 121 G HN 0.483 nan 8.290 nan 0.000 0.539 122 V N 1.835 121.773 119.914 0.039 0.000 2.407 122 V HA -0.124 3.996 4.120 0.000 0.000 0.248 122 V C 3.310 179.459 176.094 0.091 0.000 1.055 122 V CA 1.837 64.091 62.300 -0.077 0.000 1.049 122 V CB -0.959 30.740 31.823 -0.206 0.000 0.662 122 V HN 0.464 nan 8.190 nan 0.000 0.455 123 A N 0.670 123.536 122.820 0.075 0.000 2.131 123 A HA -0.082 4.238 4.320 0.000 0.000 0.220 123 A C 2.320 179.977 177.584 0.122 0.000 1.158 123 A CA 1.714 53.798 52.037 0.077 0.000 0.665 123 A CB -0.926 18.099 19.000 0.041 0.000 0.795 123 A HN 0.556 nan 8.150 nan 0.000 0.460 124 G N -1.250 107.660 108.800 0.184 0.000 2.464 124 G HA2 0.021 3.981 3.960 0.000 0.000 0.217 124 G HA3 0.021 3.981 3.960 0.000 0.000 0.217 124 G C 0.554 175.535 174.900 0.135 0.000 1.138 124 G CA 0.130 45.307 45.100 0.127 0.000 0.793 124 G HN 0.403 nan 8.290 nan 0.000 0.539 125 F N 3.092 123.037 119.950 -0.009 0.000 2.600 125 F HA 0.124 4.651 4.527 0.000 0.000 0.369 125 F C 2.152 177.946 175.800 -0.010 0.000 1.164 125 F CA -0.027 57.971 58.000 -0.003 0.000 1.375 125 F CB -1.357 37.635 39.000 -0.013 0.000 1.633 125 F HN -0.046 nan 8.300 nan 0.000 0.624 126 T N -0.851 113.770 114.554 0.112 0.000 2.594 126 T HA -0.342 4.008 4.350 0.000 0.000 0.266 126 T C 2.071 176.801 174.700 0.048 0.000 1.070 126 T CA 2.053 64.190 62.100 0.061 0.000 1.166 126 T CB -0.155 68.729 68.868 0.027 0.000 0.862 126 T HN 0.394 nan 8.240 nan 0.000 0.436 127 N N 0.315 119.039 118.700 0.040 0.000 2.250 127 N HA 0.050 4.790 4.740 0.000 0.000 0.181 127 N C 2.287 177.814 175.510 0.029 0.000 1.017 127 N CA 0.834 53.898 53.050 0.023 0.000 0.866 127 N CB -0.314 38.178 38.487 0.009 0.000 0.985 127 N HN 0.282 nan 8.380 nan 0.000 0.429 128 S N 1.499 117.243 115.700 0.073 0.000 2.383 128 S HA -0.022 4.448 4.470 0.000 0.000 0.229 128 S C 2.125 176.720 174.600 -0.008 0.000 1.030 128 S CA 0.691 58.928 58.200 0.062 0.000 1.002 128 S CB -0.198 63.102 63.200 0.167 0.000 0.829 128 S HN 0.262 nan 8.310 nan 0.000 0.467 129 L N 0.919 122.151 121.223 0.015 0.000 2.017 129 L HA -0.130 4.210 4.340 0.000 0.000 0.208 129 L C 2.767 179.625 176.870 -0.020 0.000 1.073 129 L CA 1.448 56.279 54.840 -0.015 0.000 0.745 129 L CB -0.519 41.554 42.059 0.022 0.000 0.894 129 L HN 0.274 nan 8.230 nan 0.000 0.432 130 R N 0.420 120.913 120.500 -0.012 0.000 2.091 130 R HA -0.179 4.161 4.340 0.000 0.000 0.238 130 R C 2.253 178.518 176.300 -0.059 0.000 1.136 130 R CA 1.601 57.686 56.100 -0.026 0.000 0.959 130 R CB -0.144 30.145 30.300 -0.019 0.000 0.856 130 R HN 0.325 nan 8.270 nan 0.000 0.437 131 M N 0.254 119.815 119.600 -0.065 0.000 2.394 131 M HA -0.091 4.389 4.480 0.000 0.000 0.264 131 M C 2.056 178.256 176.300 -0.167 0.000 1.073 131 M CA 1.081 56.314 55.300 -0.111 0.000 1.111 131 M CB 0.037 32.589 32.600 -0.080 0.000 1.401 131 M HN 0.186 nan 8.290 nan 0.000 0.448 132 L N -0.343 120.826 121.223 -0.090 0.000 2.072 132 L HA -0.166 4.174 4.340 0.000 0.000 0.205 132 L C 2.610 179.477 176.870 -0.004 0.000 1.079 132 L CA 1.114 55.960 54.840 0.009 0.000 0.752 132 L CB -0.530 41.517 42.059 -0.021 0.000 0.906 132 L HN 0.353 nan 8.230 nan 0.000 0.436 133 Q N -0.161 119.619 119.800 -0.032 0.000 2.170 133 Q HA -0.233 4.107 4.340 0.000 0.000 0.203 133 Q C 1.783 177.726 176.000 -0.094 0.000 0.976 133 Q CA 1.316 57.106 55.803 -0.022 0.000 0.858 133 Q CB -0.007 28.722 28.738 -0.016 0.000 0.907 133 Q HN 0.610 nan 8.270 nan 0.000 0.433 134 Q N -0.116 119.575 119.800 -0.180 0.000 2.360 134 Q HA -0.000 4.340 4.340 0.000 0.000 0.202 134 Q C -0.347 175.411 176.000 -0.403 0.000 0.915 134 Q CA -0.063 55.606 55.803 -0.222 0.000 0.943 134 Q CB 0.580 29.213 28.738 -0.176 0.000 1.064 134 Q HN 0.000 nan 8.270 nan 0.000 0.511 135 K N 0.131 120.111 120.400 -0.700 0.000 3.192 135 K HA -0.169 4.151 4.320 0.000 0.000 0.278 135 K C -0.781 174.827 176.600 -1.653 0.000 1.164 135 K CA 0.609 55.957 56.287 -1.564 0.000 0.816 135 K CB -1.681 30.395 32.500 -0.706 0.000 1.256 135 K HN 0.244 nan 8.250 nan 0.000 0.497 136 R N 0.130 120.026 120.500 -1.006 0.000 3.956 136 R HA 0.120 4.460 4.340 0.000 0.000 0.237 136 R C 0.701 176.795 176.300 -0.342 0.000 1.552 136 R CA -0.219 55.545 56.100 -0.560 0.000 1.529 136 R CB -0.306 29.822 30.300 -0.287 0.000 1.376 136 R HN 0.317 nan 8.270 nan 0.000 0.733 137 W N 0.955 122.252 121.300 -0.006 0.000 2.292 137 W HA -0.266 4.394 4.660 0.000 0.000 0.330 137 W C 1.381 177.909 176.519 0.016 0.000 1.264 137 W CA 0.873 58.224 57.345 0.010 0.000 1.235 137 W CB -0.403 29.075 29.460 0.029 0.000 1.164 137 W HN 0.345 nan 8.180 nan 0.000 0.461 138 D N -0.003 120.524 120.400 0.210 0.000 2.133 138 D HA -0.203 4.437 4.640 0.000 0.000 0.195 138 D C 1.841 178.186 176.300 0.075 0.000 0.997 138 D CA 2.009 56.084 54.000 0.124 0.000 0.840 138 D CB -0.353 40.498 40.800 0.084 0.000 0.947 138 D HN 0.290 nan 8.370 nan 0.000 0.452 139 E N -0.027 120.194 120.200 0.035 0.000 2.051 139 E HA -0.160 4.190 4.350 0.000 0.000 0.192 139 E C 2.151 178.772 176.600 0.034 0.000 0.991 139 E CA 0.863 57.271 56.400 0.013 0.000 0.799 139 E CB -0.102 29.582 29.700 -0.026 0.000 0.748 139 E HN 0.255 nan 8.360 nan 0.000 0.449 140 A N 1.664 124.512 122.820 0.046 0.000 1.869 140 A HA -0.282 4.038 4.320 0.000 0.000 0.218 140 A C 2.426 180.071 177.584 0.101 0.000 1.203 140 A CA 2.315 54.387 52.037 0.058 0.000 0.638 140 A CB -1.128 17.915 19.000 0.072 0.000 0.831 140 A HN 0.343 nan 8.150 nan 0.000 0.450 141 A N -0.873 122.032 122.820 0.142 0.000 1.869 141 A HA -0.122 4.198 4.320 0.000 0.000 0.218 141 A C 2.282 179.926 177.584 0.101 0.000 1.203 141 A CA 2.257 54.388 52.037 0.157 0.000 0.638 141 A CB -1.327 17.763 19.000 0.150 0.000 0.831 141 A HN 0.568 nan 8.150 nan 0.000 0.450 142 V N 0.630 120.581 119.914 0.061 0.000 2.278 142 V HA -0.360 3.760 4.120 0.000 0.000 0.251 142 V C 2.404 178.510 176.094 0.021 0.000 1.062 142 V CA 2.502 64.814 62.300 0.018 0.000 1.038 142 V CB -1.015 30.814 31.823 0.010 0.000 0.646 142 V HN 0.765 nan 8.190 nan 0.000 0.447 143 N N -0.583 118.148 118.700 0.051 0.000 2.104 143 N HA -0.152 4.588 4.740 0.000 0.000 0.190 143 N C 1.877 177.463 175.510 0.126 0.000 1.024 143 N CA 1.222 54.311 53.050 0.065 0.000 0.853 143 N CB -0.072 38.456 38.487 0.068 0.000 1.008 143 N HN 0.409 nan 8.380 nan 0.000 0.424 144 L N 0.594 121.939 121.223 0.203 0.000 2.046 144 L HA -0.114 4.226 4.340 0.000 0.000 0.208 144 L C 2.545 179.588 176.870 0.287 0.000 1.077 144 L CA 0.986 56.058 54.840 0.387 0.000 0.747 144 L CB -0.583 41.759 42.059 0.471 0.000 0.896 144 L HN 0.216 nan 8.230 nan 0.000 0.432 145 A N -0.393 122.447 122.820 0.034 0.000 2.131 145 A HA -0.166 4.154 4.320 0.000 0.000 0.220 145 A C 1.096 178.493 177.584 -0.312 0.000 1.158 145 A CA 1.270 53.092 52.037 -0.358 0.000 0.665 145 A CB -0.359 18.347 19.000 -0.491 0.000 0.795 145 A HN 0.149 nan 8.150 nan 0.000 0.460 146 K N 1.266 121.630 120.400 -0.060 0.000 2.222 146 K HA 0.378 4.698 4.320 0.000 0.000 0.243 146 K C -0.443 176.196 176.600 0.065 0.000 1.160 146 K CA 0.517 56.793 56.287 -0.018 0.000 1.090 146 K CB 0.168 32.656 32.500 -0.019 0.000 1.694 146 K HN 0.442 nan 8.250 nan 0.000 0.361 147 S N -0.934 114.849 115.700 0.138 0.000 2.578 147 S HA 0.381 4.851 4.470 0.000 0.000 0.272 147 S C 0.531 175.275 174.600 0.241 0.000 1.145 147 S CA -1.091 57.217 58.200 0.180 0.000 0.835 147 S CB 1.253 64.651 63.200 0.329 0.000 1.104 147 S HN 0.323 nan 8.310 nan 0.000 0.458 148 R N -0.166 120.451 120.500 0.194 0.000 2.094 148 R HA -0.146 4.194 4.340 0.000 0.000 0.239 148 R C 1.956 178.431 176.300 0.292 0.000 1.137 148 R CA 2.374 58.592 56.100 0.196 0.000 0.943 148 R CB -0.672 29.724 30.300 0.160 0.000 0.850 148 R HN 0.795 nan 8.270 nan 0.000 0.433 149 W N 1.090 122.519 121.300 0.215 0.000 2.280 149 W HA -0.355 4.305 4.660 0.000 0.000 0.332 149 W C 2.089 178.732 176.519 0.206 0.000 1.300 149 W CA 1.902 59.395 57.345 0.248 0.000 1.274 149 W CB -1.248 28.454 29.460 0.403 0.000 1.141 149 W HN 0.167 nan 8.180 nan 0.000 0.474 150 Y N 1.807 122.078 120.300 -0.049 0.000 2.128 150 Y HA -0.326 4.224 4.550 0.000 0.000 0.284 150 Y C 2.271 178.077 175.900 -0.158 0.000 1.154 150 Y CA 2.933 60.839 58.100 -0.324 0.000 1.149 150 Y CB -1.050 37.298 38.460 -0.185 0.000 0.976 150 Y HN 0.099 nan 8.280 nan 0.000 0.505 151 N N -0.481 118.310 118.700 0.151 0.000 2.223 151 N HA -0.179 4.561 4.740 0.000 0.000 0.185 151 N C 1.626 177.126 175.510 -0.016 0.000 1.016 151 N CA 1.365 54.465 53.050 0.083 0.000 0.863 151 N CB -0.218 38.343 38.487 0.123 0.000 0.983 151 N HN 0.343 nan 8.380 nan 0.000 0.429 152 Q N -0.301 119.506 119.800 0.010 0.000 2.123 152 Q HA 0.025 4.365 4.340 0.000 0.000 0.199 152 Q C 0.444 176.417 176.000 -0.044 0.000 0.966 152 Q CA 1.230 57.042 55.803 0.015 0.000 0.845 152 Q CB -0.166 28.627 28.738 0.092 0.000 0.907 152 Q HN 0.542 nan 8.270 nan 0.000 0.439 153 T N -3.137 111.333 114.554 -0.139 0.000 3.446 153 T HA 0.290 4.640 4.350 0.000 0.000 0.289 153 T C -2.486 171.959 174.700 -0.426 0.000 1.203 153 T CA -1.425 60.562 62.100 -0.189 0.000 1.645 153 T CB 1.392 70.227 68.868 -0.055 0.000 0.841 153 T HN -0.132 nan 8.240 nan 0.000 0.617 154 P HA -0.090 nan 4.420 nan 0.000 0.216 154 P C 1.219 178.136 177.300 -0.637 0.000 1.150 154 P CA 1.133 63.668 63.100 -0.941 0.000 0.837 154 P CB 0.047 31.344 31.700 -0.670 0.000 0.786 155 N N -0.753 117.740 118.700 -0.345 0.000 2.142 155 N HA -0.120 4.620 4.740 0.000 0.000 0.186 155 N C 2.137 177.531 175.510 -0.193 0.000 1.023 155 N CA 0.389 53.307 53.050 -0.219 0.000 0.852 155 N CB -0.235 38.166 38.487 -0.145 0.000 0.998 155 N HN -0.003 nan 8.380 nan 0.000 0.424 156 R N 1.440 121.834 120.500 -0.176 0.000 2.062 156 R HA 0.020 4.360 4.340 0.000 0.000 0.229 156 R C 2.099 178.352 176.300 -0.078 0.000 1.128 156 R CA 1.205 57.262 56.100 -0.071 0.000 0.960 156 R CB -0.390 29.922 30.300 0.020 0.000 0.855 156 R HN 0.154 nan 8.270 nan 0.000 0.432 157 A N 1.762 124.378 122.820 -0.340 0.000 1.883 157 A HA -0.203 4.117 4.320 0.000 0.000 0.217 157 A C 2.149 179.594 177.584 -0.232 0.000 1.186 157 A CA 1.743 53.397 52.037 -0.638 0.000 0.624 157 A CB -0.430 17.773 19.000 -1.329 0.000 0.822 157 A HN 0.347 nan 8.150 nan 0.000 0.444 158 K N -0.742 119.554 120.400 -0.173 0.000 2.020 158 K HA -0.210 4.110 4.320 0.000 0.000 0.212 158 K C 2.377 178.993 176.600 0.027 0.000 1.050 158 K CA 1.825 58.117 56.287 0.010 0.000 0.929 158 K CB -0.274 32.208 32.500 -0.032 0.000 0.714 158 K HN 0.419 nan 8.250 nan 0.000 0.443 159 R N 0.458 120.940 120.500 -0.031 0.000 2.094 159 R HA -0.154 4.186 4.340 0.000 0.000 0.239 159 R C 2.396 178.783 176.300 0.144 0.000 1.137 159 R CA 1.735 57.804 56.100 -0.053 0.000 0.943 159 R CB -0.706 29.423 30.300 -0.285 0.000 0.850 159 R HN 0.042 nan 8.270 nan 0.000 0.433 160 V N 1.463 121.514 119.914 0.228 0.000 2.287 160 V HA -0.269 3.851 4.120 0.000 0.000 0.248 160 V C 2.327 178.553 176.094 0.220 0.000 1.053 160 V CA 1.865 64.313 62.300 0.247 0.000 1.027 160 V CB -0.436 31.633 31.823 0.409 0.000 0.646 160 V HN 0.301 nan 8.190 nan 0.000 0.447 161 I N -0.073 120.688 120.570 0.319 0.000 2.208 161 I HA -0.282 3.888 4.170 0.000 0.000 0.245 161 I C 2.549 178.808 176.117 0.237 0.000 1.097 161 I CA 2.012 63.528 61.300 0.359 0.000 1.363 161 I CB -0.554 37.620 38.000 0.289 0.000 1.051 161 I HN 0.342 nan 8.210 nan 0.000 0.413 162 T N -0.095 114.544 114.554 0.141 0.000 2.720 162 T HA -0.182 4.168 4.350 0.000 0.000 0.268 162 T C 1.847 176.566 174.700 0.032 0.000 1.037 162 T CA 2.049 64.197 62.100 0.080 0.000 1.144 162 T CB -0.419 68.477 68.868 0.047 0.000 0.864 162 T HN 0.411 nan 8.240 nan 0.000 0.444 163 T N 1.707 116.263 114.554 0.003 0.000 2.746 163 T HA -0.052 4.298 4.350 0.000 0.000 0.267 163 T C 1.573 176.135 174.700 -0.230 0.000 1.039 163 T CA 0.964 62.962 62.100 -0.171 0.000 1.142 163 T CB -0.467 68.259 68.868 -0.237 0.000 0.866 163 T HN 0.219 nan 8.240 nan 0.000 0.444 164 F N 1.376 121.264 119.950 -0.103 0.000 2.146 164 F HA 0.096 4.623 4.527 0.000 0.000 0.298 164 F C 2.591 178.270 175.800 -0.202 0.000 1.096 164 F CA 0.515 58.433 58.000 -0.138 0.000 1.275 164 F CB -0.457 38.567 39.000 0.039 0.000 1.008 164 F HN -0.017 nan 8.300 nan 0.000 0.480 165 R N -0.098 120.490 120.500 0.147 0.000 2.066 165 R HA -0.145 4.195 4.340 0.000 0.000 0.232 165 R C 2.259 178.527 176.300 -0.055 0.000 1.131 165 R CA 2.150 58.323 56.100 0.122 0.000 0.955 165 R CB -0.534 29.852 30.300 0.145 0.000 0.851 165 R HN 0.420 nan 8.270 nan 0.000 0.432 166 T N -3.952 110.536 114.554 -0.109 0.000 3.009 166 T HA 0.135 4.485 4.350 0.000 0.000 0.258 166 T C 1.315 175.857 174.700 -0.263 0.000 1.063 166 T CA 0.874 62.888 62.100 -0.144 0.000 1.139 166 T CB 0.335 69.153 68.868 -0.082 0.000 0.890 166 T HN 0.436 nan 8.240 nan 0.000 0.471 167 G N 1.459 110.036 108.800 -0.371 0.000 2.136 167 G HA2 -0.182 3.778 3.960 0.000 0.000 0.242 167 G HA3 -0.182 3.778 3.960 0.000 0.000 0.242 167 G C 0.248 174.904 174.900 -0.406 0.000 0.989 167 G CA 0.824 45.664 45.100 -0.433 0.000 0.682 167 G HN 1.277 nan 8.290 nan 0.000 0.522 168 T N -4.714 109.608 114.554 -0.387 0.000 2.742 168 T HA 0.611 4.961 4.350 0.000 0.000 0.282 168 T C 0.315 174.757 174.700 -0.430 0.000 1.025 168 T CA -0.366 61.519 62.100 -0.357 0.000 1.020 168 T CB 1.272 70.065 68.868 -0.125 0.000 1.317 168 T HN 0.327 nan 8.240 nan 0.000 0.538 169 W N 0.198 121.501 121.300 0.005 0.000 3.239 169 W HA 0.268 4.928 4.660 0.000 0.000 0.368 169 W C 0.935 177.517 176.519 0.105 0.000 1.154 169 W CA -0.541 56.839 57.345 0.058 0.000 1.860 169 W CB 0.087 29.564 29.460 0.028 0.000 1.094 169 W HN 0.712 nan 8.180 nan 0.000 0.643 170 D N 1.203 121.727 120.400 0.206 0.000 2.170 170 D HA -0.252 4.388 4.640 0.000 0.000 0.193 170 D C 2.194 178.562 176.300 0.113 0.000 1.004 170 D CA 1.979 56.057 54.000 0.130 0.000 0.860 170 D CB -0.630 40.205 40.800 0.059 0.000 0.931 170 D HN 0.169 nan 8.370 nan 0.000 0.448 171 A N -0.835 122.055 122.820 0.115 0.000 2.239 171 A HA -0.094 4.226 4.320 0.000 0.000 0.209 171 A C 0.598 178.031 177.584 -0.251 0.000 1.171 171 A CA 0.513 52.522 52.037 -0.046 0.000 0.768 171 A CB -0.468 18.481 19.000 -0.084 0.000 0.790 171 A HN 0.277 nan 8.150 nan 0.000 0.478 172 Y N -0.221 120.149 120.300 0.116 0.000 2.716 172 Y HA 0.305 4.855 4.550 0.000 0.000 0.260 172 Y C 0.513 176.442 175.900 0.049 0.000 1.141 172 Y CA -0.390 57.764 58.100 0.089 0.000 1.168 172 Y CB 0.377 38.915 38.460 0.129 0.000 1.189 172 Y HN 0.116 nan 8.280 nan 0.000 0.549 173 K N 0.000 120.462 120.400 0.104 0.000 2.780 173 K HA 0.000 4.320 4.320 0.000 0.000 0.191 173 K CA 0.000 56.329 56.287 0.069 0.000 0.838 173 K CB 0.000 32.550 32.500 0.083 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543