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 1cr5_1_A DATA FIRST_RESID 26 DATA SEQUENCE TRHLKVSNCP NNSYALANVA AVSPNDFPNN IYIIIDNLFV FTTRHSNDIP DATA SEQUENCE PGTIGFNGNQ RTWGGWSLNQ DVQAKAFDLF KYSGKQSYLG SIDIDISFRA DATA SEQUENCE XXXXXXXVFD QDELAKQFVR CYESQIFSPT QYLIMEFQGH FFDLKIRNVQ DATA SEQUENCE AIDLGDIEPT SAVATGIETK GILTKQTQIN FFKGR 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.693 174.700 -0.012 0.000 1.109 26 T CA 0.000 62.130 62.100 0.051 0.000 1.349 26 T CB 0.000 68.890 68.868 0.037 0.000 0.612 27 R N 2.915 123.398 120.500 -0.029 0.000 2.536 27 R HA 0.638 4.926 4.340 -0.087 0.000 0.279 27 R C -0.159 176.064 176.300 -0.129 0.000 1.001 27 R CA -0.650 55.403 56.100 -0.078 0.000 1.027 27 R CB 0.507 30.701 30.300 -0.175 0.000 1.096 27 R HN 0.555 nan 8.270 nan 0.000 0.502 28 H N 2.696 121.762 119.070 -0.007 0.000 2.551 28 H HA 0.424 4.925 4.556 -0.091 0.000 0.321 28 H C -0.640 174.674 175.328 -0.024 0.000 1.028 28 H CA -0.368 55.678 56.048 -0.004 0.000 1.215 28 H CB 0.975 30.732 29.762 -0.009 0.000 1.414 28 H HN 0.214 nan 8.280 nan 0.000 0.480 29 L N 2.442 123.688 121.223 0.037 0.000 2.371 29 L HA 0.450 4.738 4.340 -0.087 0.000 0.262 29 L C -0.104 176.739 176.870 -0.045 0.000 1.006 29 L CA -0.964 53.869 54.840 -0.012 0.000 0.818 29 L CB 2.638 44.676 42.059 -0.035 0.000 1.354 29 L HN 0.295 nan 8.230 nan 0.000 0.415 30 K N 1.131 121.499 120.400 -0.054 0.000 2.183 30 K HA 0.473 4.740 4.320 -0.087 0.000 0.274 30 K C -0.876 175.670 176.600 -0.090 0.000 1.009 30 K CA -0.719 55.533 56.287 -0.058 0.000 0.888 30 K CB 2.246 34.724 32.500 -0.035 0.000 1.078 30 K HN 0.230 nan 8.250 nan 0.000 0.459 31 V N 3.003 122.866 119.914 -0.084 0.000 2.572 31 V HA 0.050 4.118 4.120 -0.087 0.000 0.291 31 V C 0.287 176.366 176.094 -0.025 0.000 1.039 31 V CA 0.080 62.345 62.300 -0.058 0.000 1.055 31 V CB 0.875 32.706 31.823 0.014 0.000 0.969 31 V HN 0.953 nan 8.190 nan 0.000 0.482 32 S N 3.446 119.116 115.700 -0.051 0.000 2.599 32 S HA 0.536 4.954 4.470 -0.087 0.000 0.287 32 S C -0.705 173.879 174.600 -0.026 0.000 1.105 32 S CA -1.013 57.161 58.200 -0.043 0.000 0.899 32 S CB 1.689 64.838 63.200 -0.084 0.000 1.100 32 S HN 0.637 nan 8.310 nan 0.000 0.482 33 N N -0.115 118.579 118.700 -0.009 0.000 2.530 33 N HA 0.321 5.009 4.740 -0.087 0.000 0.273 33 N C -1.136 174.348 175.510 -0.044 0.000 1.173 33 N CA -0.272 52.782 53.050 0.007 0.000 0.967 33 N CB 1.069 39.567 38.487 0.019 0.000 1.109 33 N HN 0.782 nan 8.380 nan 0.000 0.453 34 C N 7.122 126.401 119.300 -0.036 0.000 3.164 34 C HA 0.488 4.896 4.460 -0.087 0.000 0.250 34 C C -1.711 173.266 174.990 -0.021 0.000 1.151 34 C CA -1.217 57.747 59.018 -0.091 0.000 1.449 34 C CB 0.222 27.861 27.740 -0.168 0.000 1.825 34 C HN 0.731 nan 8.230 nan 0.000 0.478 35 P HA -0.003 nan 4.420 nan 0.000 0.251 35 P C 0.213 177.536 177.300 0.037 0.000 1.223 35 P CA 0.457 63.568 63.100 0.018 0.000 0.796 35 P CB -0.109 31.605 31.700 0.023 0.000 1.068 36 N N 2.339 121.072 118.700 0.055 0.000 2.447 36 N HA -0.054 4.634 4.740 -0.087 0.000 0.263 36 N C 0.958 176.554 175.510 0.144 0.000 1.226 36 N CA 0.084 53.201 53.050 0.111 0.000 0.906 36 N CB 0.511 39.091 38.487 0.156 0.000 1.060 36 N HN -0.056 nan 8.380 nan 0.000 0.468 37 N N 2.526 121.282 118.700 0.094 0.000 2.334 37 N HA -0.154 4.534 4.740 -0.087 0.000 0.187 37 N C 1.150 176.693 175.510 0.054 0.000 1.016 37 N CA 1.009 54.092 53.050 0.056 0.000 0.879 37 N CB -0.354 38.174 38.487 0.068 0.000 0.965 37 N HN 0.313 nan 8.380 nan 0.000 0.438 38 S N -0.717 115.022 115.700 0.065 0.000 2.423 38 S HA -0.009 4.409 4.470 -0.087 0.000 0.231 38 S C 0.766 175.235 174.600 -0.218 0.000 1.014 38 S CA 0.748 58.893 58.200 -0.093 0.000 0.965 38 S CB -0.233 62.865 63.200 -0.170 0.000 0.785 38 S HN 0.485 nan 8.310 nan 0.000 0.495 39 Y N 0.124 120.429 120.300 0.008 0.000 2.472 39 Y HA 0.417 4.916 4.550 -0.084 0.000 0.288 39 Y C 2.457 178.370 175.900 0.022 0.000 1.154 39 Y CA 0.063 58.170 58.100 0.011 0.000 1.238 39 Y CB -1.036 37.418 38.460 -0.010 0.000 1.287 39 Y HN 0.143 nan 8.280 nan 0.000 0.524 40 A N 0.413 123.343 122.820 0.183 0.000 2.032 40 A HA -0.165 4.103 4.320 -0.087 0.000 0.221 40 A C 1.870 179.477 177.584 0.039 0.000 1.165 40 A CA 1.823 53.906 52.037 0.077 0.000 0.645 40 A CB -1.017 17.983 19.000 0.001 0.000 0.807 40 A HN 0.506 nan 8.150 nan 0.000 0.453 41 L N -2.050 119.196 121.223 0.039 0.000 2.585 41 L HA 0.179 4.467 4.340 -0.087 0.000 0.226 41 L C 2.298 179.286 176.870 0.196 0.000 1.113 41 L CA 0.536 55.417 54.840 0.069 0.000 0.876 41 L CB -0.009 42.060 42.059 0.016 0.000 1.072 41 L HN 0.358 nan 8.230 nan 0.000 0.468 42 A N -0.430 122.494 122.820 0.173 0.000 2.275 42 A HA 0.008 4.276 4.320 -0.087 0.000 0.212 42 A C 0.902 178.690 177.584 0.340 0.000 1.201 42 A CA 0.016 52.184 52.037 0.218 0.000 0.843 42 A CB -0.342 18.695 19.000 0.062 0.000 0.873 42 A HN 0.497 nan 8.150 nan 0.000 0.492 43 N N -0.760 118.107 118.700 0.278 0.000 2.688 43 N HA -0.152 4.536 4.740 -0.087 0.000 0.258 43 N C -0.242 175.412 175.510 0.239 0.000 1.016 43 N CA 0.901 54.071 53.050 0.199 0.000 0.747 43 N CB -1.691 36.784 38.487 -0.020 0.000 0.895 43 N HN 0.967 nan 8.380 nan 0.000 0.543 44 V N -2.669 117.381 119.914 0.226 0.000 3.155 44 V HA 0.997 5.065 4.120 -0.087 0.000 0.313 44 V C 0.164 176.335 176.094 0.128 0.000 1.162 44 V CA -0.675 61.746 62.300 0.202 0.000 1.048 44 V CB 1.980 33.887 31.823 0.141 0.000 1.092 44 V HN 0.447 nan 8.190 nan 0.000 0.447 45 A N 1.268 124.109 122.820 0.035 0.000 2.256 45 A HA 0.871 5.139 4.320 -0.087 0.000 0.317 45 A C 0.344 177.797 177.584 -0.220 0.000 1.318 45 A CA -0.091 51.775 52.037 -0.286 0.000 0.894 45 A CB 0.191 19.061 19.000 -0.218 0.000 1.165 45 A HN 2.101 nan 8.150 nan 0.000 0.525 46 A N 2.690 125.333 122.820 -0.294 0.000 2.451 46 A HA 0.529 4.797 4.320 -0.087 0.000 0.266 46 A C 0.412 177.882 177.584 -0.190 0.000 1.119 46 A CA 0.279 52.223 52.037 -0.156 0.000 0.786 46 A CB -0.470 18.325 19.000 -0.342 0.000 1.061 46 A HN 2.020 nan 8.150 nan 0.000 0.503 47 V N 0.625 120.527 119.914 -0.020 0.000 3.102 47 V HA 0.834 4.902 4.120 -0.087 0.000 0.312 47 V C 0.202 176.328 176.094 0.053 0.000 1.135 47 V CA -0.468 61.847 62.300 0.025 0.000 1.022 47 V CB 1.424 33.348 31.823 0.169 0.000 1.056 47 V HN 0.933 nan 8.190 nan 0.000 0.436 48 S N 1.521 117.222 115.700 0.001 0.000 2.565 48 S HA 0.461 4.879 4.470 -0.087 0.000 0.276 48 S C -1.533 172.983 174.600 -0.140 0.000 1.326 48 S CA -0.832 57.325 58.200 -0.072 0.000 1.045 48 S CB 1.145 64.296 63.200 -0.081 0.000 0.918 48 S HN 0.771 nan 8.310 nan 0.000 0.505 49 P HA -0.085 nan 4.420 nan 0.000 0.219 49 P C 0.398 177.537 177.300 -0.269 0.000 1.146 49 P CA 1.070 63.714 63.100 -0.761 0.000 0.808 49 P CB -0.121 31.182 31.700 -0.661 0.000 0.779 50 N N -2.426 116.178 118.700 -0.161 0.000 2.336 50 N HA -0.028 4.660 4.740 -0.087 0.000 0.189 50 N C 0.844 176.287 175.510 -0.112 0.000 1.113 50 N CA 0.488 53.476 53.050 -0.103 0.000 0.858 50 N CB -0.538 37.894 38.487 -0.091 0.000 0.970 50 N HN 0.001 nan 8.380 nan 0.000 0.471 51 D N -0.808 119.524 120.400 -0.113 0.000 2.394 51 D HA 0.208 4.796 4.640 -0.087 0.000 0.226 51 D C -0.515 175.520 176.300 -0.442 0.000 0.990 51 D CA 0.673 54.526 54.000 -0.245 0.000 0.902 51 D CB 0.563 41.270 40.800 -0.155 0.000 1.038 51 D HN 0.156 nan 8.370 nan 0.000 0.499 52 F N 0.004 119.997 119.950 0.072 0.000 2.631 52 F HA 0.320 4.790 4.527 -0.095 0.000 0.308 52 F C -2.182 173.754 175.800 0.228 0.000 1.097 52 F CA -1.997 56.069 58.000 0.110 0.000 0.952 52 F CB 2.787 41.839 39.000 0.086 0.000 1.307 52 F HN -0.323 nan 8.300 nan 0.000 0.450 53 P HA 0.098 nan 4.420 nan 0.000 0.274 53 P C -1.277 175.984 177.300 -0.066 0.000 1.256 53 P CA -0.325 62.916 63.100 0.234 0.000 0.795 53 P CB 0.864 32.640 31.700 0.128 0.000 1.038 54 N N 0.769 119.143 118.700 -0.544 0.000 2.530 54 N HA 0.054 4.741 4.740 -0.087 0.000 0.277 54 N C 0.366 175.718 175.510 -0.263 0.000 1.168 54 N CA 0.019 52.686 53.050 -0.639 0.000 0.979 54 N CB -0.281 37.711 38.487 -0.826 0.000 1.141 54 N HN 0.430 nan 8.380 nan 0.000 0.459 55 N N 0.388 118.971 118.700 -0.195 0.000 2.725 55 N HA -0.195 4.492 4.740 -0.087 0.000 0.251 55 N C -1.265 174.129 175.510 -0.194 0.000 1.031 55 N CA 1.303 54.260 53.050 -0.156 0.000 0.720 55 N CB -1.408 36.995 38.487 -0.140 0.000 0.930 55 N HN 0.562 nan 8.380 nan 0.000 0.543 56 I N -4.072 116.395 120.570 -0.171 0.000 3.067 56 I HA 0.578 4.696 4.170 -0.087 0.000 0.312 56 I C -0.372 175.661 176.117 -0.140 0.000 1.073 56 I CA -1.264 59.916 61.300 -0.200 0.000 1.016 56 I CB 1.329 39.287 38.000 -0.071 0.000 1.227 56 I HN -0.052 nan 8.210 nan 0.000 0.456 57 Y N 3.320 123.638 120.300 0.029 0.000 2.304 57 Y HA 0.628 5.126 4.550 -0.087 0.000 0.328 57 Y C 0.341 176.253 175.900 0.020 0.000 1.123 57 Y CA -0.793 57.340 58.100 0.056 0.000 1.218 57 Y CB 1.324 39.895 38.460 0.186 0.000 1.207 57 Y HN 0.468 nan 8.280 nan 0.000 0.495 58 I N 1.800 122.443 120.570 0.121 0.000 2.934 58 I HA 0.672 4.790 4.170 -0.087 0.000 0.306 58 I C -1.560 174.556 176.117 -0.002 0.000 1.110 58 I CA -1.203 60.070 61.300 -0.044 0.000 1.019 58 I CB 2.689 40.428 38.000 -0.435 0.000 1.227 58 I HN 0.626 nan 8.210 nan 0.000 0.434 59 I N 4.400 124.973 120.570 0.005 0.000 2.465 59 I HA 0.530 4.648 4.170 -0.087 0.000 0.291 59 I C -1.479 174.680 176.117 0.071 0.000 1.014 59 I CA -0.831 60.427 61.300 -0.070 0.000 1.093 59 I CB 1.701 39.606 38.000 -0.159 0.000 1.267 59 I HN 0.524 nan 8.210 nan 0.000 0.431 60 I N 6.814 127.491 120.570 0.178 0.000 2.354 60 I HA 0.360 4.478 4.170 -0.087 0.000 0.292 60 I C -0.026 176.288 176.117 0.328 0.000 0.989 60 I CA 0.077 61.530 61.300 0.255 0.000 1.188 60 I CB 1.063 39.251 38.000 0.313 0.000 1.342 60 I HN 0.552 nan 8.210 nan 0.000 0.457 61 D N 4.421 124.949 120.400 0.213 0.000 2.837 61 D HA -0.281 4.307 4.640 -0.087 0.000 0.230 61 D C 0.288 176.642 176.300 0.089 0.000 1.152 61 D CA 1.071 55.195 54.000 0.207 0.000 0.736 61 D CB -1.492 39.551 40.800 0.405 0.000 1.084 61 D HN 0.922 nan 8.370 nan 0.000 0.429 62 N N -2.018 116.702 118.700 0.033 0.000 2.708 62 N HA -0.272 4.416 4.740 -0.087 0.000 0.251 62 N C 0.770 176.172 175.510 -0.181 0.000 1.123 62 N CA 1.026 54.058 53.050 -0.031 0.000 0.739 62 N CB -0.679 37.812 38.487 0.007 0.000 1.113 62 N HN 0.427 nan 8.380 nan 0.000 0.561 63 L N -2.269 118.737 121.223 -0.362 0.000 2.718 63 L HA 0.297 4.585 4.340 -0.087 0.000 0.247 63 L C -0.424 175.829 176.870 -1.027 0.000 1.028 63 L CA 0.015 54.382 54.840 -0.789 0.000 1.031 63 L CB 0.298 41.601 42.059 -1.261 0.000 1.910 63 L HN -0.059 nan 8.230 nan 0.000 0.526 64 F N 1.443 121.154 119.950 -0.400 0.000 2.391 64 F HA 0.440 4.914 4.527 -0.088 0.000 0.359 64 F C 0.032 175.544 175.800 -0.480 0.000 1.122 64 F CA -0.839 56.793 58.000 -0.612 0.000 1.120 64 F CB 0.880 39.487 39.000 -0.655 0.000 1.142 64 F HN -0.382 nan 8.300 nan 0.000 0.483 65 V N 4.846 124.453 119.914 -0.510 0.000 2.427 65 V HA 0.485 4.553 4.120 -0.087 0.000 0.286 65 V C -0.385 175.391 176.094 -0.529 0.000 1.034 65 V CA -0.730 61.240 62.300 -0.549 0.000 0.893 65 V CB 1.064 32.374 31.823 -0.854 0.000 0.982 65 V HN 0.551 nan 8.190 nan 0.000 0.452 66 F N 0.793 120.754 119.950 0.018 0.000 2.643 66 F HA 0.540 5.019 4.527 -0.079 0.000 0.314 66 F C 0.409 176.273 175.800 0.107 0.000 1.096 66 F CA -0.762 57.295 58.000 0.096 0.000 0.953 66 F CB 2.133 41.282 39.000 0.248 0.000 1.345 66 F HN 0.247 nan 8.300 nan 0.000 0.468 67 T N 0.727 115.473 114.554 0.320 0.000 2.837 67 T HA 0.430 4.728 4.350 -0.087 0.000 0.285 67 T C -0.006 174.766 174.700 0.120 0.000 0.984 67 T CA -0.648 61.566 62.100 0.189 0.000 1.049 67 T CB 0.973 69.913 68.868 0.120 0.000 0.947 67 T HN 0.700 nan 8.240 nan 0.000 0.472 68 T N 1.287 115.856 114.554 0.024 0.000 2.882 68 T HA 0.594 4.892 4.350 -0.087 0.000 0.287 68 T C -0.147 174.549 174.700 -0.006 0.000 1.014 68 T CA -0.970 61.128 62.100 -0.003 0.000 1.049 68 T CB 0.954 69.796 68.868 -0.042 0.000 1.001 68 T HN 0.621 nan 8.240 nan 0.000 0.525 69 R N 0.893 121.419 120.500 0.043 0.000 2.510 69 R HA 0.270 4.558 4.340 -0.087 0.000 0.287 69 R C -0.836 175.586 176.300 0.204 0.000 1.084 69 R CA -0.574 55.568 56.100 0.070 0.000 0.934 69 R CB 1.006 31.360 30.300 0.091 0.000 1.201 69 R HN 0.933 nan 8.270 nan 0.000 0.431 70 H N 1.138 120.263 119.070 0.091 0.000 2.871 70 H HA 0.150 4.685 4.556 -0.036 0.000 0.355 70 H C -0.339 175.087 175.328 0.162 0.000 1.092 70 H CA 0.492 56.596 56.048 0.094 0.000 1.420 70 H CB 1.309 31.108 29.762 0.061 0.000 1.400 70 H HN 0.424 nan 8.280 nan 0.000 0.604 71 S N 1.630 117.459 115.700 0.214 0.000 2.572 71 S HA 0.125 4.543 4.470 -0.087 0.000 0.274 71 S C 0.119 174.736 174.600 0.029 0.000 1.150 71 S CA -0.999 57.293 58.200 0.152 0.000 0.944 71 S CB 0.932 64.123 63.200 -0.015 0.000 1.071 71 S HN 0.647 nan 8.310 nan 0.000 0.479 72 N N 2.535 121.255 118.700 0.034 0.000 2.422 72 N HA 0.070 4.758 4.740 -0.087 0.000 0.181 72 N C -0.241 175.253 175.510 -0.027 0.000 1.080 72 N CA 0.445 53.490 53.050 -0.009 0.000 0.893 72 N CB 0.164 38.654 38.487 0.005 0.000 0.973 72 N HN 0.646 nan 8.380 nan 0.000 0.456 73 D N 0.458 120.837 120.400 -0.035 0.000 2.427 73 D HA 0.148 4.736 4.640 -0.087 0.000 0.224 73 D C 0.091 176.334 176.300 -0.094 0.000 1.157 73 D CA 0.017 53.983 54.000 -0.057 0.000 0.828 73 D CB 1.043 41.812 40.800 -0.052 0.000 0.974 73 D HN 0.238 nan 8.370 nan 0.000 0.498 74 I N 1.457 121.966 120.570 -0.101 0.000 2.410 74 I HA 0.263 4.381 4.170 -0.087 0.000 0.286 74 I C -2.621 173.441 176.117 -0.092 0.000 1.009 74 I CA -2.525 58.703 61.300 -0.120 0.000 1.111 74 I CB 2.203 40.107 38.000 -0.161 0.000 1.262 74 I HN -0.365 nan 8.210 nan 0.000 0.443 75 P HA 0.076 nan 4.420 nan 0.000 0.260 75 P C -2.505 174.753 177.300 -0.070 0.000 1.172 75 P CA -0.498 62.561 63.100 -0.068 0.000 0.760 75 P CB -0.207 31.456 31.700 -0.061 0.000 0.773 76 P HA 0.071 nan 4.420 nan 0.000 0.263 76 P C 0.963 178.227 177.300 -0.060 0.000 1.195 76 P CA 1.291 64.351 63.100 -0.067 0.000 0.762 76 P CB 0.157 31.818 31.700 -0.065 0.000 0.799 77 G N 1.578 110.342 108.800 -0.060 0.000 2.192 77 G HA2 -0.148 3.760 3.960 -0.087 0.000 0.193 77 G HA3 -0.148 3.760 3.960 -0.087 0.000 0.193 77 G C 0.187 175.056 174.900 -0.051 0.000 0.999 77 G CA 0.153 45.225 45.100 -0.048 0.000 0.659 77 G HN 0.782 nan 8.290 nan 0.000 0.503 78 T N -1.615 112.896 114.554 -0.071 0.000 2.930 78 T HA 0.801 5.099 4.350 -0.087 0.000 0.290 78 T C -0.459 174.157 174.700 -0.139 0.000 1.052 78 T CA -0.522 61.520 62.100 -0.096 0.000 1.017 78 T CB 2.972 71.781 68.868 -0.098 0.000 1.137 78 T HN 1.099 nan 8.240 nan 0.000 0.511 79 I N 0.725 121.168 120.570 -0.211 0.000 2.534 79 I HA 0.648 4.766 4.170 -0.087 0.000 0.288 79 I C -0.134 175.675 176.117 -0.513 0.000 1.077 79 I CA -0.742 60.336 61.300 -0.370 0.000 1.051 79 I CB 1.478 39.233 38.000 -0.409 0.000 1.234 79 I HN 1.010 nan 8.210 nan 0.000 0.425 80 G N 6.624 115.078 108.800 -0.578 0.000 2.348 80 G HA2 0.632 4.539 3.960 -0.087 0.000 0.312 80 G HA3 0.632 4.539 3.960 -0.087 0.000 0.312 80 G C -1.439 173.072 174.900 -0.650 0.000 1.126 80 G CA -0.271 44.535 45.100 -0.490 0.000 0.865 80 G HN 0.488 nan 8.290 nan 0.000 0.474 81 F N 0.324 120.204 119.950 -0.116 0.000 2.599 81 F HA 0.328 4.818 4.527 -0.063 0.000 0.311 81 F C 0.359 176.148 175.800 -0.019 0.000 1.076 81 F CA -1.199 56.752 58.000 -0.083 0.000 0.937 81 F CB 2.401 41.375 39.000 -0.044 0.000 1.282 81 F HN 0.623 nan 8.300 nan 0.000 0.460 82 N N 0.056 118.891 118.700 0.225 0.000 2.364 82 N HA 0.330 5.017 4.740 -0.087 0.000 0.264 82 N C 1.017 176.603 175.510 0.127 0.000 1.263 82 N CA -0.105 53.018 53.050 0.122 0.000 0.959 82 N CB 0.312 38.843 38.487 0.072 0.000 1.204 82 N HN 0.658 nan 8.380 nan 0.000 0.550 83 G N -0.400 108.448 108.800 0.079 0.000 2.440 83 G HA2 -0.334 3.574 3.960 -0.087 0.000 0.218 83 G HA3 -0.334 3.574 3.960 -0.087 0.000 0.218 83 G C 1.116 176.069 174.900 0.088 0.000 1.154 83 G CA 0.846 45.997 45.100 0.085 0.000 0.767 83 G HN 0.631 nan 8.290 nan 0.000 0.552 84 N N 0.480 119.186 118.700 0.010 0.000 2.142 84 N HA -0.046 4.642 4.740 -0.087 0.000 0.186 84 N C 2.377 177.967 175.510 0.134 0.000 1.023 84 N CA 1.154 54.165 53.050 -0.066 0.000 0.852 84 N CB -0.318 37.858 38.487 -0.518 0.000 0.998 84 N HN 0.474 nan 8.380 nan 0.000 0.424 85 Q N 0.113 119.997 119.800 0.139 0.000 2.124 85 Q HA 0.013 4.301 4.340 -0.087 0.000 0.202 85 Q C 1.907 177.948 176.000 0.069 0.000 0.977 85 Q CA 0.959 56.894 55.803 0.220 0.000 0.850 85 Q CB -0.018 28.821 28.738 0.168 0.000 0.901 85 Q HN 0.350 nan 8.270 nan 0.000 0.429 86 R N -0.207 120.355 120.500 0.104 0.000 2.092 86 R HA -0.057 4.231 4.340 -0.087 0.000 0.231 86 R C 2.276 178.519 176.300 -0.095 0.000 1.119 86 R CA 1.525 57.684 56.100 0.099 0.000 0.970 86 R CB -0.300 30.121 30.300 0.202 0.000 0.864 86 R HN 0.221 nan 8.270 nan 0.000 0.440 87 T N 0.234 114.813 114.554 0.041 0.000 2.746 87 T HA -0.189 4.109 4.350 -0.087 0.000 0.267 87 T C 1.166 175.846 174.700 -0.034 0.000 1.039 87 T CA 1.273 63.402 62.100 0.048 0.000 1.142 87 T CB -0.271 68.737 68.868 0.233 0.000 0.866 87 T HN 0.429 nan 8.240 nan 0.000 0.444 88 W N 2.091 123.272 121.300 -0.197 0.000 2.355 88 W HA 0.042 4.648 4.660 -0.090 0.000 0.309 88 W C 2.400 178.446 176.519 -0.788 0.000 1.206 88 W CA 0.974 58.144 57.345 -0.292 0.000 1.284 88 W CB -0.950 28.438 29.460 -0.121 0.000 1.145 88 W HN 0.220 nan 8.180 nan 0.000 0.502 89 G N -0.800 107.001 108.800 -1.664 0.000 2.744 89 G HA2 0.197 4.105 3.960 -0.087 0.000 0.211 89 G HA3 0.197 4.105 3.960 -0.087 0.000 0.211 89 G C 1.283 174.935 174.900 -2.080 0.000 1.143 89 G CA 0.489 43.612 45.100 -3.294 0.000 0.788 89 G HN 0.932 nan 8.290 nan 0.000 0.534 90 G N -1.041 107.115 108.800 -1.073 0.000 2.198 90 G HA2 -0.242 3.666 3.960 -0.087 0.000 0.260 90 G HA3 -0.242 3.666 3.960 -0.087 0.000 0.260 90 G C 0.122 174.799 174.900 -0.372 0.000 1.025 90 G CA 0.066 44.848 45.100 -0.531 0.000 0.769 90 G HN 0.292 nan 8.290 nan 0.000 0.507 91 W N 1.005 122.215 121.300 -0.152 0.000 2.417 91 W HA 0.683 5.300 4.660 -0.072 0.000 0.317 91 W C 0.824 177.323 176.519 -0.032 0.000 1.121 91 W CA -0.666 56.627 57.345 -0.088 0.000 1.208 91 W CB 1.047 30.447 29.460 -0.099 0.000 1.253 91 W HN 0.485 nan 8.180 nan 0.000 0.533 92 S N 1.913 117.742 115.700 0.215 0.000 2.722 92 S HA 0.661 5.079 4.470 -0.087 0.000 0.292 92 S C -0.178 174.499 174.600 0.129 0.000 1.135 92 S CA -0.918 57.362 58.200 0.134 0.000 1.003 92 S CB 1.225 64.479 63.200 0.091 0.000 1.067 92 S HN 0.350 nan 8.310 nan 0.000 0.546 93 L N 2.308 123.586 121.223 0.092 0.000 2.525 93 L HA 0.119 4.407 4.340 -0.087 0.000 0.278 93 L C 0.813 177.712 176.870 0.049 0.000 1.218 93 L CA 0.134 55.015 54.840 0.068 0.000 0.878 93 L CB -0.483 41.605 42.059 0.049 0.000 1.127 93 L HN 0.848 nan 8.230 nan 0.000 0.492 94 N N 0.342 119.060 118.700 0.030 0.000 2.955 94 N HA -0.240 4.448 4.740 -0.087 0.000 0.230 94 N C 0.412 175.933 175.510 0.019 0.000 0.891 94 N CA 1.030 54.088 53.050 0.014 0.000 1.002 94 N CB -0.603 37.893 38.487 0.014 0.000 1.063 94 N HN 0.760 nan 8.380 nan 0.000 0.601 95 Q N 2.061 121.885 119.800 0.041 0.000 2.263 95 Q HA -0.007 4.281 4.340 -0.087 0.000 0.289 95 Q C -0.560 175.444 176.000 0.007 0.000 1.061 95 Q CA 0.410 56.244 55.803 0.051 0.000 0.927 95 Q CB 0.466 29.274 28.738 0.116 0.000 1.154 95 Q HN 0.068 nan 8.270 nan 0.000 0.378 96 D N 2.530 122.945 120.400 0.025 0.000 2.399 96 D HA 0.143 4.731 4.640 -0.087 0.000 0.241 96 D C -0.659 175.643 176.300 0.004 0.000 1.133 96 D CA 0.277 54.293 54.000 0.026 0.000 0.890 96 D CB 1.378 42.217 40.800 0.064 0.000 1.201 96 D HN 0.233 nan 8.370 nan 0.000 0.432 97 V N 1.510 121.405 119.914 -0.031 0.000 3.087 97 V HA 0.156 4.224 4.120 -0.087 0.000 0.306 97 V C -1.141 174.906 176.094 -0.080 0.000 1.187 97 V CA -0.685 61.554 62.300 -0.102 0.000 0.999 97 V CB 2.609 34.198 31.823 -0.391 0.000 1.049 97 V HN 0.423 nan 8.190 nan 0.000 0.431 98 Q N 2.320 122.072 119.800 -0.080 0.000 2.307 98 Q HA 0.776 5.064 4.340 -0.087 0.000 0.262 98 Q C -0.676 175.301 176.000 -0.039 0.000 0.961 98 Q CA -0.441 55.258 55.803 -0.172 0.000 0.882 98 Q CB 2.029 30.677 28.738 -0.150 0.000 1.264 98 Q HN 0.880 nan 8.270 nan 0.000 0.446 99 A N 3.326 126.151 122.820 0.009 0.000 2.371 99 A HA 0.724 4.992 4.320 -0.087 0.000 0.311 99 A C -1.062 176.700 177.584 0.297 0.000 1.068 99 A CA -0.653 51.481 52.037 0.162 0.000 0.744 99 A CB 1.247 20.408 19.000 0.268 0.000 1.239 99 A HN 0.665 nan 8.150 nan 0.000 0.435 100 K N 1.006 121.546 120.400 0.233 0.000 2.469 100 K HA 0.672 4.940 4.320 -0.087 0.000 0.254 100 K C -0.328 176.394 176.600 0.203 0.000 0.939 100 K CA -0.734 55.722 56.287 0.281 0.000 0.812 100 K CB 2.477 35.090 32.500 0.189 0.000 1.301 100 K HN 0.926 nan 8.250 nan 0.000 0.433 101 A N 1.716 124.705 122.820 0.281 0.000 2.531 101 A HA 0.202 4.470 4.320 -0.087 0.000 0.236 101 A C -0.855 176.869 177.584 0.233 0.000 1.062 101 A CA 0.407 52.565 52.037 0.201 0.000 0.760 101 A CB -0.177 18.962 19.000 0.231 0.000 0.995 101 A HN 0.584 nan 8.150 nan 0.000 0.501 102 F N 1.707 121.697 119.950 0.067 0.000 2.495 102 F HA 0.491 4.965 4.527 -0.089 0.000 0.327 102 F C -0.480 175.386 175.800 0.110 0.000 1.103 102 F CA -1.015 57.019 58.000 0.056 0.000 0.949 102 F CB 1.846 40.840 39.000 -0.009 0.000 1.142 102 F HN 0.541 nan 8.300 nan 0.000 0.457 103 D N 6.794 126.830 120.400 -0.606 0.000 2.461 103 D HA 0.143 4.731 4.640 -0.087 0.000 0.240 103 D C 0.849 176.755 176.300 -0.657 0.000 1.094 103 D CA -0.155 53.619 54.000 -0.377 0.000 0.868 103 D CB 1.126 41.839 40.800 -0.144 0.000 1.062 103 D HN 0.763 nan 8.370 nan 0.000 0.530 104 L N 3.610 124.560 121.223 -0.455 0.000 2.042 104 L HA -0.169 4.119 4.340 -0.087 0.000 0.210 104 L C 1.896 178.729 176.870 -0.062 0.000 1.076 104 L CA 1.101 55.786 54.840 -0.258 0.000 0.749 104 L CB -0.212 41.800 42.059 -0.079 0.000 0.893 104 L HN 0.406 nan 8.230 nan 0.000 0.432 105 F N 1.047 120.933 119.950 -0.106 0.000 2.069 105 F HA -0.318 4.156 4.527 -0.088 0.000 0.298 105 F C 2.531 178.292 175.800 -0.065 0.000 1.113 105 F CA 2.115 60.084 58.000 -0.052 0.000 1.214 105 F CB -0.254 38.732 39.000 -0.024 0.000 0.978 105 F HN -0.102 nan 8.300 nan 0.000 0.474 106 K N -0.470 119.887 120.400 -0.071 0.000 2.044 106 K HA -0.276 3.992 4.320 -0.087 0.000 0.210 106 K C 2.103 178.577 176.600 -0.210 0.000 1.049 106 K CA 2.066 58.263 56.287 -0.150 0.000 0.927 106 K CB -1.141 31.317 32.500 -0.069 0.000 0.713 106 K HN 0.473 nan 8.250 nan 0.000 0.443 107 Y N 0.156 120.266 120.300 -0.317 0.000 2.089 107 Y HA -0.170 4.330 4.550 -0.085 0.000 0.282 107 Y C 1.738 177.539 175.900 -0.164 0.000 1.139 107 Y CA 2.157 60.125 58.100 -0.219 0.000 1.123 107 Y CB -0.072 38.267 38.460 -0.202 0.000 0.980 107 Y HN 0.202 nan 8.280 nan 0.000 0.493 108 S N -1.038 114.559 115.700 -0.171 0.000 2.819 108 S HA 0.495 4.912 4.470 -0.087 0.000 0.249 108 S C 1.089 175.549 174.600 -0.233 0.000 1.030 108 S CA 0.032 58.100 58.200 -0.219 0.000 1.052 108 S CB -0.029 63.170 63.200 -0.001 0.000 1.017 108 S HN 0.882 nan 8.310 nan 0.000 0.576 109 G N 3.475 112.017 108.800 -0.431 0.000 2.622 109 G HA2 -0.411 3.497 3.960 -0.087 0.000 0.307 109 G HA3 -0.411 3.497 3.960 -0.087 0.000 0.307 109 G C 0.725 175.552 174.900 -0.123 0.000 1.226 109 G CA 0.757 45.491 45.100 -0.610 0.000 0.997 109 G HN 0.438 nan 8.290 nan 0.000 0.551 110 K N 0.533 120.942 120.400 0.015 0.000 2.097 110 K HA -0.005 4.263 4.320 -0.087 0.000 0.205 110 K C 1.481 178.170 176.600 0.148 0.000 1.050 110 K CA 1.211 57.593 56.287 0.159 0.000 0.938 110 K CB -0.124 32.454 32.500 0.131 0.000 0.718 110 K HN 0.402 nan 8.250 nan 0.000 0.442 111 Q N 1.091 120.935 119.800 0.073 0.000 3.151 111 Q HA 0.042 4.330 4.340 -0.087 0.000 0.277 111 Q C 0.196 176.249 176.000 0.088 0.000 1.343 111 Q CA 0.419 56.272 55.803 0.082 0.000 0.925 111 Q CB 0.332 29.091 28.738 0.036 0.000 1.771 111 Q HN 0.103 nan 8.270 nan 0.000 0.514 112 S N -0.475 115.302 115.700 0.128 0.000 2.523 112 S HA 0.164 4.581 4.470 -0.087 0.000 0.217 112 S C -0.141 174.369 174.600 -0.151 0.000 0.996 112 S CA -0.116 58.078 58.200 -0.009 0.000 0.921 112 S CB 0.352 63.507 63.200 -0.075 0.000 0.829 112 S HN 0.397 nan 8.310 nan 0.000 0.495 113 Y N 0.873 121.226 120.300 0.089 0.000 2.496 113 Y HA 0.544 5.042 4.550 -0.086 0.000 0.331 113 Y C -0.036 175.913 175.900 0.081 0.000 1.140 113 Y CA -1.145 57.010 58.100 0.091 0.000 1.166 113 Y CB 0.691 39.203 38.460 0.085 0.000 1.249 113 Y HN -0.061 nan 8.280 nan 0.000 0.479 114 L N 1.973 123.342 121.223 0.242 0.000 2.260 114 L HA 0.306 4.594 4.340 -0.087 0.000 0.289 114 L C 1.137 178.090 176.870 0.138 0.000 1.057 114 L CA -0.098 54.839 54.840 0.160 0.000 0.811 114 L CB 0.875 43.023 42.059 0.149 0.000 1.184 114 L HN 1.041 nan 8.230 nan 0.000 0.429 115 G N 1.986 110.845 108.800 0.097 0.000 2.453 115 G HA2 -0.011 3.897 3.960 -0.087 0.000 0.215 115 G HA3 -0.011 3.897 3.960 -0.087 0.000 0.215 115 G C 0.515 175.438 174.900 0.037 0.000 1.147 115 G CA 0.753 45.893 45.100 0.066 0.000 0.802 115 G HN 0.605 nan 8.290 nan 0.000 0.535 116 S N -1.628 114.084 115.700 0.021 0.000 2.588 116 S HA 0.694 5.111 4.470 -0.087 0.000 0.269 116 S C -1.461 173.110 174.600 -0.047 0.000 1.157 116 S CA -0.844 57.345 58.200 -0.018 0.000 0.824 116 S CB 2.197 65.386 63.200 -0.018 0.000 1.126 116 S HN 0.499 nan 8.310 nan 0.000 0.464 117 I N 1.140 121.640 120.570 -0.116 0.000 2.649 117 I HA 0.453 4.571 4.170 -0.087 0.000 0.289 117 I C -2.214 173.750 176.117 -0.255 0.000 1.222 117 I CA -0.410 60.779 61.300 -0.184 0.000 1.046 117 I CB 1.871 39.721 38.000 -0.250 0.000 1.272 117 I HN 0.714 nan 8.210 nan 0.000 0.425 118 D N 8.406 128.698 120.400 -0.181 0.000 2.233 118 D HA 0.591 5.179 4.640 -0.087 0.000 0.240 118 D C -0.615 175.576 176.300 -0.182 0.000 1.074 118 D CA 0.221 54.176 54.000 -0.075 0.000 0.838 118 D CB 2.059 42.871 40.800 0.020 0.000 1.124 118 D HN 0.330 nan 8.370 nan 0.000 0.475 119 I N 1.398 121.841 120.570 -0.211 0.000 2.465 119 I HA 0.210 4.328 4.170 -0.087 0.000 0.291 119 I C -0.345 175.821 176.117 0.083 0.000 1.014 119 I CA -0.915 60.238 61.300 -0.244 0.000 1.093 119 I CB 2.030 39.623 38.000 -0.679 0.000 1.267 119 I HN 0.007 nan 8.210 nan 0.000 0.431 120 D N 6.990 127.433 120.400 0.072 0.000 2.316 120 D HA 0.397 4.985 4.640 -0.087 0.000 0.245 120 D C -0.593 175.829 176.300 0.203 0.000 1.171 120 D CA 0.169 54.260 54.000 0.151 0.000 0.856 120 D CB 2.271 43.102 40.800 0.052 0.000 1.090 120 D HN 0.380 nan 8.370 nan 0.000 0.476 121 I N 1.491 122.225 120.570 0.272 0.000 2.474 121 I HA 0.350 4.468 4.170 -0.087 0.000 0.294 121 I C -0.708 175.555 176.117 0.242 0.000 1.005 121 I CA -0.209 61.254 61.300 0.272 0.000 1.113 121 I CB 1.168 39.335 38.000 0.279 0.000 1.289 121 I HN 0.321 nan 8.210 nan 0.000 0.436 122 S N 4.936 120.800 115.700 0.274 0.000 2.570 122 S HA 0.546 4.964 4.470 -0.087 0.000 0.270 122 S C -0.857 173.880 174.600 0.229 0.000 1.149 122 S CA -0.797 57.560 58.200 0.262 0.000 0.837 122 S CB 1.035 64.380 63.200 0.242 0.000 1.124 122 S HN 0.405 nan 8.310 nan 0.000 0.465 123 F N 1.561 121.617 119.950 0.177 0.000 2.529 123 F HA 0.442 4.917 4.527 -0.087 0.000 0.365 123 F C 1.378 177.175 175.800 -0.004 0.000 1.102 123 F CA -0.143 57.806 58.000 -0.084 0.000 1.271 123 F CB 0.467 39.384 39.000 -0.138 0.000 1.120 123 F HN 0.642 nan 8.300 nan 0.000 0.579 124 R N 2.257 122.822 120.500 0.109 0.000 2.679 124 R HA 0.371 4.659 4.340 -0.087 0.000 0.268 124 R C 0.240 176.628 176.300 0.146 0.000 1.044 124 R CA 0.210 56.401 56.100 0.150 0.000 1.105 124 R CB 0.242 30.655 30.300 0.189 0.000 0.989 124 R HN 0.820 nan 8.270 nan 0.000 0.447 134 F N 4.492 124.501 119.950 0.099 0.000 2.434 134 F HA 0.566 5.041 4.527 -0.087 0.000 0.358 134 F C 0.275 176.059 175.800 -0.028 0.000 1.136 134 F CA 0.075 58.088 58.000 0.021 0.000 1.157 134 F CB 0.499 39.503 39.000 0.006 0.000 1.167 134 F HN 0.634 nan 8.300 nan 0.000 0.539 135 D N 5.217 125.308 120.400 -0.514 0.000 2.460 135 D HA 0.091 4.679 4.640 -0.087 0.000 0.232 135 D C 0.843 176.693 176.300 -0.749 0.000 1.079 135 D CA -0.182 53.560 54.000 -0.430 0.000 0.864 135 D CB 1.481 42.197 40.800 -0.140 0.000 1.048 135 D HN 0.702 nan 8.370 nan 0.000 0.523 136 Q N 2.886 122.285 119.800 -0.669 0.000 2.061 136 Q HA -0.175 4.113 4.340 -0.087 0.000 0.204 136 Q C 0.740 176.540 176.000 -0.332 0.000 0.984 136 Q CA 1.918 57.399 55.803 -0.536 0.000 0.846 136 Q CB 0.122 28.739 28.738 -0.201 0.000 0.902 136 Q HN 0.412 nan 8.270 nan 0.000 0.421 137 D N -0.153 120.121 120.400 -0.210 0.000 2.144 137 D HA -0.143 4.444 4.640 -0.087 0.000 0.199 137 D C 1.729 177.949 176.300 -0.133 0.000 0.984 137 D CA 1.149 55.076 54.000 -0.123 0.000 0.834 137 D CB -0.071 40.686 40.800 -0.071 0.000 0.955 137 D HN 0.343 nan 8.370 nan 0.000 0.465 138 E N 0.186 120.281 120.200 -0.174 0.000 2.107 138 E HA -0.012 4.286 4.350 -0.087 0.000 0.191 138 E C 2.476 178.883 176.600 -0.322 0.000 0.982 138 E CA 0.107 56.452 56.400 -0.093 0.000 0.809 138 E CB -0.197 29.576 29.700 0.121 0.000 0.756 138 E HN 0.341 nan 8.360 nan 0.000 0.459 139 L N 0.484 121.234 121.223 -0.787 0.000 2.083 139 L HA -0.150 4.138 4.340 -0.087 0.000 0.209 139 L C 2.491 179.066 176.870 -0.493 0.000 1.083 139 L CA 1.125 55.236 54.840 -1.215 0.000 0.752 139 L CB -0.477 40.443 42.059 -1.899 0.000 0.899 139 L HN 0.059 nan 8.230 nan 0.000 0.433 140 A N 0.038 122.757 122.820 -0.168 0.000 1.902 140 A HA -0.216 4.052 4.320 -0.087 0.000 0.217 140 A C 2.326 179.982 177.584 0.120 0.000 1.181 140 A CA 1.617 53.744 52.037 0.150 0.000 0.623 140 A CB -0.319 18.732 19.000 0.085 0.000 0.818 140 A HN 0.295 nan 8.150 nan 0.000 0.443 141 K N -0.994 119.424 120.400 0.030 0.000 2.009 141 K HA -0.232 4.036 4.320 -0.087 0.000 0.210 141 K C 2.401 179.042 176.600 0.067 0.000 1.049 141 K CA 1.765 58.082 56.287 0.051 0.000 0.929 141 K CB -0.184 32.337 32.500 0.034 0.000 0.714 141 K HN 0.507 nan 8.250 nan 0.000 0.440 142 Q N 0.508 120.343 119.800 0.059 0.000 2.135 142 Q HA -0.185 4.103 4.340 -0.087 0.000 0.204 142 Q C 1.768 177.798 176.000 0.051 0.000 0.981 142 Q CA 1.553 57.397 55.803 0.069 0.000 0.856 142 Q CB -0.319 28.501 28.738 0.137 0.000 0.902 142 Q HN 0.271 nan 8.270 nan 0.000 0.425 143 F N -0.802 119.154 119.950 0.009 0.000 2.102 143 F HA -0.160 4.316 4.527 -0.085 0.000 0.298 143 F C 1.880 177.729 175.800 0.082 0.000 1.105 143 F CA 1.424 59.501 58.000 0.129 0.000 1.239 143 F CB -0.277 38.861 39.000 0.229 0.000 0.991 143 F HN -0.032 nan 8.300 nan 0.000 0.474 144 V N 0.841 120.878 119.914 0.205 0.000 2.427 144 V HA -0.263 3.805 4.120 -0.087 0.000 0.248 144 V C 2.558 178.647 176.094 -0.009 0.000 1.051 144 V CA 2.078 64.447 62.300 0.115 0.000 1.048 144 V CB -0.795 31.105 31.823 0.129 0.000 0.666 144 V HN 0.305 nan 8.190 nan 0.000 0.456 145 R N -0.338 120.136 120.500 -0.043 0.000 2.081 145 R HA -0.172 4.116 4.340 -0.087 0.000 0.235 145 R C 2.206 178.388 176.300 -0.196 0.000 1.131 145 R CA 2.264 58.314 56.100 -0.083 0.000 0.960 145 R CB -0.458 29.808 30.300 -0.056 0.000 0.856 145 R HN 0.556 nan 8.270 nan 0.000 0.436 146 C N -0.774 118.277 119.300 -0.415 0.000 2.485 146 C HA 0.060 4.468 4.460 -0.087 0.000 0.278 146 C C 1.469 176.012 174.990 -0.745 0.000 1.356 146 C CA 0.048 58.634 59.018 -0.720 0.000 1.747 146 C CB -0.655 26.328 27.740 -1.262 0.000 2.001 146 C HN 0.527 nan 8.230 nan 0.000 0.501 147 Y N 0.105 120.327 120.300 -0.130 0.000 2.612 147 Y HA 0.278 4.774 4.550 -0.089 0.000 0.250 147 Y C 0.778 176.707 175.900 0.049 0.000 1.175 147 Y CA -0.455 57.608 58.100 -0.062 0.000 1.205 147 Y CB -0.303 38.086 38.460 -0.118 0.000 1.201 147 Y HN 0.260 nan 8.280 nan 0.000 0.532 148 E N 1.044 121.309 120.200 0.109 0.000 2.502 148 E HA -0.057 4.240 4.350 -0.087 0.000 0.261 148 E C 0.516 177.212 176.600 0.161 0.000 0.974 148 E CA 1.190 57.677 56.400 0.145 0.000 0.936 148 E CB 0.320 30.073 29.700 0.090 0.000 0.926 148 E HN 0.435 nan 8.360 nan 0.000 0.459 149 S N 0.930 116.750 115.700 0.200 0.000 2.857 149 S HA -0.226 4.192 4.470 -0.087 0.000 0.268 149 S C 0.115 174.870 174.600 0.259 0.000 1.297 149 S CA 1.057 59.382 58.200 0.207 0.000 1.280 149 S CB -0.959 62.322 63.200 0.136 0.000 1.562 149 S HN 0.739 nan 8.310 nan 0.000 0.661 150 Q N 0.031 119.967 119.800 0.227 0.000 2.260 150 Q HA 0.605 4.893 4.340 -0.087 0.000 0.242 150 Q C 0.033 176.023 176.000 -0.017 0.000 0.932 150 Q CA -0.173 55.702 55.803 0.120 0.000 0.891 150 Q CB 0.733 29.440 28.738 -0.051 0.000 1.222 150 Q HN 0.470 nan 8.270 nan 0.000 0.453 151 I N 2.046 122.478 120.570 -0.230 0.000 2.396 151 I HA 0.300 4.418 4.170 -0.087 0.000 0.292 151 I C -0.729 175.055 176.117 -0.556 0.000 0.999 151 I CA -0.113 60.989 61.300 -0.329 0.000 1.310 151 I CB 0.600 38.302 38.000 -0.496 0.000 1.404 151 I HN 0.444 nan 8.210 nan 0.000 0.496 152 F N 2.995 122.886 119.950 -0.099 0.000 2.603 152 F HA 0.582 5.059 4.527 -0.084 0.000 0.317 152 F C -0.016 175.718 175.800 -0.110 0.000 1.066 152 F CA -0.454 57.477 58.000 -0.115 0.000 0.941 152 F CB 2.309 41.283 39.000 -0.043 0.000 1.291 152 F HN 0.417 nan 8.300 nan 0.000 0.472 153 S N 0.965 116.714 115.700 0.081 0.000 2.556 153 S HA 0.688 5.106 4.470 -0.087 0.000 0.271 153 S C -3.345 171.267 174.600 0.021 0.000 1.135 153 S CA -1.875 56.352 58.200 0.044 0.000 0.858 153 S CB 2.324 65.548 63.200 0.040 0.000 1.114 153 S HN 0.149 nan 8.310 nan 0.000 0.468 154 P HA 0.138 nan 4.420 nan 0.000 0.267 154 P C 0.990 178.309 177.300 0.032 0.000 1.201 154 P CA 1.911 65.007 63.100 -0.007 0.000 0.775 154 P CB 0.351 32.049 31.700 -0.004 0.000 0.854 155 T N -1.833 112.713 114.554 -0.013 0.000 8.650 155 T HA -0.322 3.976 4.350 -0.087 0.000 0.321 155 T C 0.431 175.014 174.700 -0.195 0.000 2.013 155 T CA 1.042 63.162 62.100 0.032 0.000 3.192 155 T CB -2.259 66.754 68.868 0.243 0.000 2.061 155 T HN 0.613 nan 8.240 nan 0.000 1.035 156 Q N 0.791 120.282 119.800 -0.515 0.000 2.315 156 Q HA 0.406 4.694 4.340 -0.087 0.000 0.289 156 Q C -0.593 174.973 176.000 -0.722 0.000 1.044 156 Q CA -0.152 54.758 55.803 -1.488 0.000 0.920 156 Q CB 0.191 28.243 28.738 -1.143 0.000 1.214 156 Q HN 0.678 nan 8.270 nan 0.000 0.392 157 Y N 5.704 125.475 120.300 -0.883 0.000 2.341 157 Y HA 0.519 5.017 4.550 -0.086 0.000 0.338 157 Y C -0.872 174.935 175.900 -0.154 0.000 0.965 157 Y CA -1.157 56.765 58.100 -0.296 0.000 1.108 157 Y CB 0.822 39.220 38.460 -0.103 0.000 1.180 157 Y HN 0.674 nan 8.280 nan 0.000 0.458 158 L N 3.988 125.117 121.223 -0.157 0.000 2.491 158 L HA 0.725 5.013 4.340 -0.087 0.000 0.254 158 L C -1.935 174.846 176.870 -0.149 0.000 1.048 158 L CA -1.228 53.529 54.840 -0.138 0.000 0.855 158 L CB 2.518 44.543 42.059 -0.058 0.000 1.466 158 L HN 0.470 nan 8.230 nan 0.000 0.409 159 I N 1.966 122.499 120.570 -0.062 0.000 2.404 159 I HA 0.574 4.692 4.170 -0.087 0.000 0.293 159 I C -0.482 175.725 176.117 0.150 0.000 0.992 159 I CA -0.383 60.920 61.300 0.006 0.000 1.149 159 I CB 1.915 39.876 38.000 -0.064 0.000 1.315 159 I HN 0.691 nan 8.210 nan 0.000 0.446 160 M N 5.998 125.760 119.600 0.270 0.000 2.393 160 M HA 0.421 4.849 4.480 -0.087 0.000 0.299 160 M C -1.244 175.338 176.300 0.469 0.000 1.103 160 M CA -0.475 55.062 55.300 0.396 0.000 0.910 160 M CB 2.400 35.288 32.600 0.479 0.000 1.659 160 M HN 0.513 nan 8.290 nan 0.000 0.445 161 E N 3.735 124.197 120.200 0.437 0.000 2.216 161 E HA 0.358 4.656 4.350 -0.087 0.000 0.279 161 E C -2.265 174.661 176.600 0.543 0.000 0.997 161 E CA -0.187 56.570 56.400 0.594 0.000 0.817 161 E CB 1.455 31.461 29.700 0.510 0.000 1.096 161 E HN 0.645 nan 8.360 nan 0.000 0.393 162 F N 4.050 124.247 119.950 0.412 0.000 2.730 162 F HA 0.177 4.651 4.527 -0.088 0.000 0.335 162 F C -0.528 175.414 175.800 0.236 0.000 1.212 162 F CA -0.443 57.687 58.000 0.217 0.000 1.016 162 F CB 0.742 39.726 39.000 -0.026 0.000 1.290 162 F HN 0.644 nan 8.300 nan 0.000 0.495 163 Q N 4.633 124.198 119.800 -0.390 0.000 2.443 163 Q HA -0.201 4.087 4.340 -0.087 0.000 0.337 163 Q C 1.125 176.914 176.000 -0.352 0.000 1.401 163 Q CA 1.154 56.704 55.803 -0.422 0.000 0.943 163 Q CB -1.532 26.807 28.738 -0.664 0.000 1.177 163 Q HN 1.528 nan 8.270 nan 0.000 0.394 164 G N -0.749 107.890 108.800 -0.268 0.000 2.184 164 G HA2 -0.306 3.602 3.960 -0.087 0.000 0.264 164 G HA3 -0.306 3.602 3.960 -0.087 0.000 0.264 164 G C -0.090 174.459 174.900 -0.586 0.000 0.975 164 G CA 0.567 45.415 45.100 -0.421 0.000 0.642 164 G HN 0.636 nan 8.290 nan 0.000 0.536 165 H N -0.773 118.288 119.070 -0.013 0.000 2.569 165 H HA 0.604 5.108 4.556 -0.087 0.000 0.357 165 H C -0.251 175.115 175.328 0.064 0.000 1.153 165 H CA -0.909 55.068 56.048 -0.117 0.000 1.193 165 H CB 1.001 30.737 29.762 -0.044 0.000 1.602 165 H HN 0.164 nan 8.280 nan 0.000 0.523 166 F N 1.718 121.668 119.950 0.000 0.000 2.422 166 F HA 0.385 4.862 4.527 -0.084 0.000 0.333 166 F C -0.297 175.374 175.800 -0.214 0.000 1.095 166 F CA -0.666 57.366 58.000 0.053 0.000 1.038 166 F CB 1.061 40.100 39.000 0.065 0.000 1.156 166 F HN 0.262 nan 8.300 nan 0.000 0.483 167 F N 0.320 120.441 119.950 0.284 0.000 2.588 167 F HA 0.333 4.807 4.527 -0.088 0.000 0.314 167 F C -0.499 175.366 175.800 0.107 0.000 1.069 167 F CA -1.214 56.862 58.000 0.128 0.000 0.931 167 F CB 1.380 40.394 39.000 0.024 0.000 1.260 167 F HN 0.271 nan 8.300 nan 0.000 0.465 168 D N 2.978 123.545 120.400 0.278 0.000 2.232 168 D HA 0.463 5.051 4.640 -0.087 0.000 0.242 168 D C -0.654 175.790 176.300 0.240 0.000 1.093 168 D CA -0.030 54.062 54.000 0.154 0.000 0.845 168 D CB 1.674 42.594 40.800 0.199 0.000 1.124 168 D HN 0.294 nan 8.370 nan 0.000 0.467 169 L N 2.060 123.386 121.223 0.173 0.000 2.322 169 L HA 0.417 4.705 4.340 -0.087 0.000 0.281 169 L C 0.041 177.051 176.870 0.233 0.000 1.014 169 L CA -0.955 54.008 54.840 0.204 0.000 0.815 169 L CB 1.614 43.790 42.059 0.195 0.000 1.247 169 L HN 0.017 nan 8.230 nan 0.000 0.421 170 K N 3.877 124.384 120.400 0.179 0.000 2.413 170 K HA 0.429 4.696 4.320 -0.087 0.000 0.257 170 K C -0.742 175.831 176.600 -0.045 0.000 0.946 170 K CA -0.469 55.878 56.287 0.100 0.000 0.823 170 K CB 0.915 33.437 32.500 0.037 0.000 1.109 170 K HN 0.332 nan 8.250 nan 0.000 0.427 171 I N 5.711 126.215 120.570 -0.109 0.000 2.494 171 I HA 0.089 4.207 4.170 -0.087 0.000 0.289 171 I C 1.541 177.580 176.117 -0.129 0.000 1.106 171 I CA 0.378 61.587 61.300 -0.153 0.000 1.369 171 I CB 0.599 38.514 38.000 -0.142 0.000 1.410 171 I HN 0.795 nan 8.210 nan 0.000 0.523 172 R N 6.926 127.340 120.500 -0.145 0.000 2.055 172 R HA -0.005 4.283 4.340 -0.087 0.000 0.228 172 R C 0.430 176.656 176.300 -0.124 0.000 1.143 172 R CA 1.082 57.092 56.100 -0.149 0.000 0.945 172 R CB 0.378 30.543 30.300 -0.225 0.000 0.841 172 R HN 0.884 nan 8.270 nan 0.000 0.429 173 N N -1.176 117.451 118.700 -0.122 0.000 2.732 173 N HA 0.297 4.985 4.740 -0.087 0.000 0.259 173 N C -1.258 174.208 175.510 -0.074 0.000 1.402 173 N CA -0.669 52.330 53.050 -0.086 0.000 0.829 173 N CB 2.451 40.887 38.487 -0.085 0.000 1.495 173 N HN 0.003 nan 8.380 nan 0.000 0.511 174 V N -2.519 117.370 119.914 -0.042 0.000 3.040 174 V HA 0.658 4.726 4.120 -0.087 0.000 0.312 174 V C -1.306 174.785 176.094 -0.005 0.000 1.115 174 V CA -0.695 61.592 62.300 -0.021 0.000 0.998 174 V CB 1.778 33.605 31.823 0.006 0.000 1.042 174 V HN 0.904 nan 8.190 nan 0.000 0.433 175 Q N 2.690 122.495 119.800 0.008 0.000 2.464 175 Q HA 0.786 5.074 4.340 -0.087 0.000 0.256 175 Q C -0.460 175.565 176.000 0.042 0.000 1.020 175 Q CA 0.213 56.027 55.803 0.018 0.000 0.716 175 Q CB 1.034 29.780 28.738 0.013 0.000 1.230 175 Q HN 1.572 nan 8.270 nan 0.000 0.494 176 A N 4.768 127.617 122.820 0.048 0.000 2.388 176 A HA 0.734 5.002 4.320 -0.087 0.000 0.257 176 A C -0.173 177.457 177.584 0.077 0.000 1.095 176 A CA -0.276 51.804 52.037 0.071 0.000 0.791 176 A CB 0.055 19.093 19.000 0.063 0.000 1.029 176 A HN 0.917 nan 8.150 nan 0.000 0.489 177 I N -1.580 119.059 120.570 0.115 0.000 3.102 177 I HA 0.590 4.708 4.170 -0.087 0.000 0.310 177 I C -1.464 174.748 176.117 0.157 0.000 1.246 177 I CA -1.026 60.339 61.300 0.109 0.000 0.979 177 I CB 2.348 40.402 38.000 0.090 0.000 1.267 177 I HN 0.468 nan 8.210 nan 0.000 0.451 178 D N 3.364 123.833 120.400 0.116 0.000 2.280 178 D HA 0.383 4.971 4.640 -0.087 0.000 0.236 178 D C 0.677 177.018 176.300 0.068 0.000 1.082 178 D CA -0.435 53.643 54.000 0.130 0.000 0.834 178 D CB 1.784 42.640 40.800 0.093 0.000 1.100 178 D HN 0.717 nan 8.370 nan 0.000 0.486 179 L N 2.990 124.220 121.223 0.013 0.000 2.353 179 L HA 0.015 4.302 4.340 -0.087 0.000 0.220 179 L C 2.160 179.001 176.870 -0.048 0.000 1.133 179 L CA 0.960 55.742 54.840 -0.097 0.000 0.798 179 L CB -0.115 41.753 42.059 -0.318 0.000 0.922 179 L HN 0.528 nan 8.230 nan 0.000 0.445 180 G N -1.210 107.586 108.800 -0.007 0.000 2.650 180 G HA2 -0.078 3.830 3.960 -0.087 0.000 0.214 180 G HA3 -0.078 3.830 3.960 -0.087 0.000 0.214 180 G C 0.199 175.103 174.900 0.007 0.000 1.136 180 G CA 0.016 45.117 45.100 0.002 0.000 0.789 180 G HN 0.219 nan 8.290 nan 0.000 0.536 181 D N -0.329 120.078 120.400 0.012 0.000 2.163 181 D HA 0.244 4.832 4.640 -0.087 0.000 0.248 181 D C 1.717 178.021 176.300 0.007 0.000 1.035 181 D CA -0.651 53.357 54.000 0.013 0.000 0.872 181 D CB 1.720 42.532 40.800 0.020 0.000 1.183 181 D HN 0.182 nan 8.370 nan 0.000 0.445 182 I N -1.168 119.405 120.570 0.005 0.000 3.334 182 I HA 0.046 4.163 4.170 -0.087 0.000 0.282 182 I C 0.331 176.452 176.117 0.006 0.000 1.313 182 I CA 0.530 61.832 61.300 0.003 0.000 1.396 182 I CB -0.325 37.676 38.000 0.002 0.000 1.054 182 I HN 0.315 nan 8.210 nan 0.000 0.495 183 E N 1.335 121.541 120.200 0.009 0.000 2.388 183 E HA 0.428 4.726 4.350 -0.087 0.000 0.280 183 E C -3.022 173.587 176.600 0.016 0.000 1.019 183 E CA -1.897 54.510 56.400 0.011 0.000 0.806 183 E CB 1.179 30.884 29.700 0.008 0.000 1.246 183 E HN -0.138 nan 8.360 nan 0.000 0.443 184 P HA 0.071 nan 4.420 nan 0.000 0.271 184 P C 0.100 177.409 177.300 0.016 0.000 1.216 184 P CA -0.068 63.045 63.100 0.022 0.000 0.771 184 P CB 1.269 32.983 31.700 0.022 0.000 0.864 185 T N 0.045 114.610 114.554 0.018 0.000 3.044 185 T HA 0.017 4.315 4.350 -0.087 0.000 0.255 185 T C 1.095 175.799 174.700 0.008 0.000 1.073 185 T CA 0.639 62.746 62.100 0.011 0.000 1.125 185 T CB -0.082 68.793 68.868 0.011 0.000 0.908 185 T HN 0.653 nan 8.240 nan 0.000 0.480 186 S N 0.923 116.629 115.700 0.011 0.000 2.654 186 S HA 0.806 5.224 4.470 -0.087 0.000 0.283 186 S C 0.006 174.610 174.600 0.006 0.000 1.180 186 S CA -0.967 57.236 58.200 0.006 0.000 1.021 186 S CB 1.572 64.777 63.200 0.008 0.000 1.018 186 S HN 0.354 nan 8.310 nan 0.000 0.532 187 A N 1.599 124.419 122.820 0.001 0.000 2.272 187 A HA 0.623 4.891 4.320 -0.087 0.000 0.275 187 A C 0.152 177.734 177.584 -0.002 0.000 1.096 187 A CA -0.806 51.230 52.037 -0.002 0.000 0.822 187 A CB -0.027 18.969 19.000 -0.006 0.000 1.088 187 A HN 0.971 nan 8.150 nan 0.000 0.495 188 V N 0.637 120.547 119.914 -0.006 0.000 2.617 188 V HA 0.305 4.373 4.120 -0.087 0.000 0.304 188 V C 0.904 176.990 176.094 -0.014 0.000 1.040 188 V CA 0.791 63.084 62.300 -0.011 0.000 1.149 188 V CB 0.188 31.999 31.823 -0.019 0.000 0.914 188 V HN 1.049 nan 8.190 nan 0.000 0.487 189 A N 3.718 126.531 122.820 -0.012 0.000 2.324 189 A HA 0.704 4.972 4.320 -0.087 0.000 0.330 189 A C 0.719 178.290 177.584 -0.021 0.000 1.165 189 A CA 0.143 52.173 52.037 -0.011 0.000 0.813 189 A CB 1.378 20.380 19.000 0.003 0.000 1.197 189 A HN 0.998 nan 8.150 nan 0.000 0.484 190 T N -0.931 113.609 114.554 -0.022 0.000 3.003 190 T HA 0.381 4.679 4.350 -0.087 0.000 0.261 190 T C 0.775 175.466 174.700 -0.015 0.000 1.003 190 T CA 0.549 62.631 62.100 -0.030 0.000 0.917 190 T CB -0.022 68.822 68.868 -0.040 0.000 1.084 190 T HN 1.074 nan 8.240 nan 0.000 0.522 191 G N 0.855 109.651 108.800 -0.005 0.000 2.400 191 G HA2 0.577 4.485 3.960 -0.087 0.000 0.301 191 G HA3 0.577 4.485 3.960 -0.087 0.000 0.301 191 G C 0.588 175.497 174.900 0.016 0.000 1.154 191 G CA -0.882 44.219 45.100 0.002 0.000 0.852 191 G HN 0.328 nan 8.290 nan 0.000 0.511 192 I N 0.403 120.983 120.570 0.017 0.000 2.700 192 I HA -0.123 3.994 4.170 -0.087 0.000 0.261 192 I C 1.982 178.092 176.117 -0.011 0.000 1.219 192 I CA 1.019 62.331 61.300 0.020 0.000 1.463 192 I CB 0.205 38.198 38.000 -0.012 0.000 1.092 192 I HN 0.552 nan 8.210 nan 0.000 0.452 193 E N 0.241 120.451 120.200 0.017 0.000 2.150 193 E HA -0.068 4.230 4.350 -0.087 0.000 0.193 193 E C 0.702 177.413 176.600 0.185 0.000 0.985 193 E CA 0.674 57.135 56.400 0.103 0.000 0.814 193 E CB -0.269 29.483 29.700 0.086 0.000 0.752 193 E HN 0.327 nan 8.360 nan 0.000 0.466 194 T N 2.170 116.785 114.554 0.103 0.000 2.737 194 T HA 0.274 4.572 4.350 -0.087 0.000 0.296 194 T C -0.120 174.634 174.700 0.090 0.000 0.922 194 T CA -0.186 61.983 62.100 0.114 0.000 1.079 194 T CB 0.436 69.340 68.868 0.059 0.000 0.892 194 T HN -0.061 nan 8.240 nan 0.000 0.514 195 K N 1.852 122.327 120.400 0.124 0.000 2.316 195 K HA 0.741 5.009 4.320 -0.087 0.000 0.251 195 K C -0.050 176.576 176.600 0.043 0.000 0.934 195 K CA -1.049 55.254 56.287 0.028 0.000 0.802 195 K CB 2.496 34.936 32.500 -0.099 0.000 1.171 195 K HN 0.676 nan 8.250 nan 0.000 0.426 196 G N 1.713 110.522 108.800 0.016 0.000 2.696 196 G HA2 0.500 4.408 3.960 -0.087 0.000 0.295 196 G HA3 0.500 4.408 3.960 -0.087 0.000 0.295 196 G C -1.057 173.850 174.900 0.012 0.000 1.398 196 G CA -0.819 44.288 45.100 0.013 0.000 0.920 196 G HN 0.463 nan 8.290 nan 0.000 0.492 197 I N 1.100 121.640 120.570 -0.051 0.000 2.441 197 I HA 0.177 4.295 4.170 -0.087 0.000 0.287 197 I C 0.029 176.263 176.117 0.195 0.000 1.049 197 I CA -0.543 60.769 61.300 0.021 0.000 1.381 197 I CB 1.534 39.461 38.000 -0.121 0.000 1.409 197 I HN 0.292 nan 8.210 nan 0.000 0.523 198 L N 8.201 129.597 121.223 0.289 0.000 2.360 198 L HA 0.296 4.583 4.340 -0.087 0.000 0.276 198 L C 0.424 177.457 176.870 0.272 0.000 1.121 198 L CA 0.604 55.637 54.840 0.323 0.000 0.845 198 L CB 0.638 42.964 42.059 0.446 0.000 1.143 198 L HN 0.769 nan 8.230 nan 0.000 0.452 199 T N 0.780 115.480 114.554 0.243 0.000 2.910 199 T HA 0.438 4.736 4.350 -0.087 0.000 0.287 199 T C 0.793 175.583 174.700 0.150 0.000 1.050 199 T CA -0.780 61.441 62.100 0.203 0.000 1.011 199 T CB 1.117 70.108 68.868 0.204 0.000 1.195 199 T HN 0.594 nan 8.240 nan 0.000 0.540 200 K N -0.158 120.309 120.400 0.113 0.000 2.442 200 K HA -0.020 4.248 4.320 -0.087 0.000 0.198 200 K C 1.358 178.000 176.600 0.070 0.000 1.042 200 K CA 0.908 57.246 56.287 0.085 0.000 0.958 200 K CB -0.053 32.484 32.500 0.062 0.000 0.766 200 K HN 0.417 nan 8.250 nan 0.000 0.474 201 Q N -0.123 119.719 119.800 0.070 0.000 2.282 201 Q HA 0.081 4.369 4.340 -0.087 0.000 0.206 201 Q C -0.345 175.689 176.000 0.055 0.000 0.878 201 Q CA 0.270 56.103 55.803 0.049 0.000 0.944 201 Q CB 0.980 29.736 28.738 0.031 0.000 1.100 201 Q HN 0.008 nan 8.270 nan 0.000 0.509 202 T N 1.501 116.102 114.554 0.079 0.000 2.834 202 T HA 0.050 4.348 4.350 -0.087 0.000 0.298 202 T C -0.136 174.582 174.700 0.030 0.000 0.966 202 T CA -0.187 61.955 62.100 0.070 0.000 1.141 202 T CB 0.638 69.569 68.868 0.104 0.000 0.905 202 T HN 0.177 nan 8.240 nan 0.000 0.535 203 Q N 3.556 123.358 119.800 0.004 0.000 2.288 203 Q HA 0.327 4.615 4.340 -0.087 0.000 0.258 203 Q C -0.898 175.053 176.000 -0.082 0.000 0.957 203 Q CA -0.236 55.551 55.803 -0.026 0.000 0.919 203 Q CB 0.324 29.049 28.738 -0.023 0.000 1.185 203 Q HN 0.621 nan 8.270 nan 0.000 0.408 204 I N 4.276 124.776 120.570 -0.118 0.000 2.354 204 I HA 0.326 4.444 4.170 -0.087 0.000 0.292 204 I C -0.558 175.384 176.117 -0.292 0.000 0.989 204 I CA -0.836 60.296 61.300 -0.280 0.000 1.188 204 I CB 1.425 39.240 38.000 -0.308 0.000 1.342 204 I HN 0.539 nan 8.210 nan 0.000 0.457 205 N N 6.774 125.247 118.700 -0.378 0.000 2.407 205 N HA 0.462 5.150 4.740 -0.087 0.000 0.277 205 N C -1.125 174.096 175.510 -0.481 0.000 0.995 205 N CA -0.383 52.478 53.050 -0.315 0.000 0.903 205 N CB 1.955 40.367 38.487 -0.125 0.000 1.218 205 N HN 0.299 nan 8.380 nan 0.000 0.487 206 F N 1.226 120.962 119.950 -0.357 0.000 2.425 206 F HA 0.529 5.003 4.527 -0.088 0.000 0.331 206 F C -0.089 175.441 175.800 -0.450 0.000 1.085 206 F CA -0.637 57.240 58.000 -0.206 0.000 1.028 206 F CB 1.067 40.026 39.000 -0.068 0.000 1.177 206 F HN 0.265 nan 8.300 nan 0.000 0.487 207 F N 1.520 121.602 119.950 0.220 0.000 2.496 207 F HA 0.307 4.781 4.527 -0.088 0.000 0.341 207 F C -0.005 175.779 175.800 -0.027 0.000 1.134 207 F CA -1.291 56.733 58.000 0.040 0.000 0.968 207 F CB 1.574 40.566 39.000 -0.013 0.000 1.205 207 F HN 0.271 nan 8.300 nan 0.000 0.436 208 K N 2.526 122.787 120.400 -0.233 0.000 2.367 208 K HA 0.163 4.431 4.320 -0.087 0.000 0.275 208 K C 0.737 177.329 176.600 -0.012 0.000 1.125 208 K CA 0.014 56.131 56.287 -0.283 0.000 1.133 208 K CB 0.033 32.182 32.500 -0.584 0.000 0.875 208 K HN 0.886 nan 8.250 nan 0.000 0.467 209 G N 5.278 114.135 108.800 0.094 0.000 2.192 209 G HA2 -0.050 3.858 3.960 -0.087 0.000 0.258 209 G HA3 -0.050 3.858 3.960 -0.087 0.000 0.258 209 G C -0.494 174.460 174.900 0.090 0.000 1.185 209 G CA -0.111 45.057 45.100 0.114 0.000 0.976 209 G HN 0.947 nan 8.290 nan 0.000 0.446 210 R N 0.000 120.537 120.500 0.061 0.000 2.786 210 R HA 0.000 4.288 4.340 -0.087 0.000 0.208 210 R CA 0.000 56.126 56.100 0.044 0.000 0.921 210 R CB 0.000 30.329 30.300 0.049 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535