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 3lme_1_L DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYAP 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.633 174.600 0.054 0.000 1.055 28 S CA 0.000 58.225 58.200 0.042 0.000 1.107 28 S CB 0.000 63.218 63.200 0.030 0.000 0.593 29 L N 0.321 121.576 121.223 0.054 0.000 2.476 29 L HA 0.699 5.040 4.340 0.000 0.000 0.255 29 L C -0.149 176.756 176.870 0.059 0.000 1.218 29 L CA 0.352 55.235 54.840 0.071 0.000 0.819 29 L CB 0.057 42.156 42.059 0.067 0.000 1.119 29 L HN 0.473 nan 8.230 nan 0.000 0.485 30 K N 1.975 122.416 120.400 0.069 0.000 2.507 30 K HA 0.458 4.778 4.320 0.000 0.000 0.252 30 K C -1.283 175.351 176.600 0.056 0.000 0.943 30 K CA -0.811 55.506 56.287 0.051 0.000 0.808 30 K CB 1.737 34.261 32.500 0.041 0.000 1.142 30 K HN 0.502 nan 8.250 nan 0.000 0.426 31 I N 4.725 125.321 120.570 0.042 0.000 2.533 31 I HA 0.071 4.241 4.170 0.000 0.000 0.284 31 I C 0.801 176.938 176.117 0.033 0.000 1.109 31 I CA -0.230 61.096 61.300 0.043 0.000 1.412 31 I CB 0.042 38.058 38.000 0.026 0.000 1.396 31 I HN 0.493 nan 8.210 nan 0.000 0.543 32 I N 6.007 126.602 120.570 0.042 0.000 2.578 32 I HA 0.025 4.195 4.170 0.000 0.000 0.286 32 I C 1.045 177.169 176.117 0.012 0.000 1.126 32 I CA 0.071 61.386 61.300 0.026 0.000 1.380 32 I CB 0.255 38.274 38.000 0.031 0.000 1.408 32 I HN 0.655 nan 8.210 nan 0.000 0.532 33 A N 9.157 131.977 122.820 0.000 0.000 2.445 33 A HA 0.448 4.768 4.320 0.000 0.000 0.242 33 A C -2.117 175.459 177.584 -0.014 0.000 1.075 33 A CA -1.031 50.999 52.037 -0.012 0.000 0.777 33 A CB -0.414 18.578 19.000 -0.014 0.000 1.013 33 A HN 0.474 nan 8.150 nan 0.000 0.493 34 P HA 0.432 nan 4.420 nan 0.000 0.272 34 P C -0.170 177.120 177.300 -0.016 0.000 1.230 34 P CA -0.004 63.085 63.100 -0.019 0.000 0.788 34 P CB 0.898 32.577 31.700 -0.035 0.000 0.949 35 T N -0.478 114.069 114.554 -0.011 0.000 2.883 35 T HA 0.226 4.576 4.350 0.000 0.000 0.301 35 T C -0.164 174.532 174.700 -0.006 0.000 1.158 35 T CA -0.354 61.739 62.100 -0.010 0.000 1.007 35 T CB 0.751 69.612 68.868 -0.011 0.000 1.186 35 T HN 0.376 nan 8.240 nan 0.000 0.499 36 D N 0.354 120.750 120.400 -0.007 0.000 2.338 36 D HA 0.081 4.721 4.640 0.000 0.000 0.239 36 D C 0.884 177.183 176.300 -0.001 0.000 1.095 36 D CA 0.462 54.461 54.000 -0.003 0.000 0.888 36 D CB 0.110 40.907 40.800 -0.004 0.000 0.899 36 D HN 0.271 nan 8.370 nan 0.000 0.525 37 K N -0.871 119.528 120.400 -0.002 0.000 2.358 37 K HA 0.191 4.511 4.320 0.000 0.000 0.197 37 K C -0.056 176.548 176.600 0.007 0.000 1.025 37 K CA 0.066 56.353 56.287 -0.000 0.000 1.104 37 K CB 1.027 33.522 32.500 -0.008 0.000 0.855 37 K HN -0.010 nan 8.250 nan 0.000 0.531 38 T N 0.206 114.766 114.554 0.010 0.000 2.924 38 T HA 0.419 4.769 4.350 0.000 0.000 0.291 38 T C -0.482 174.235 174.700 0.028 0.000 1.045 38 T CA -0.685 61.426 62.100 0.018 0.000 1.015 38 T CB 1.678 70.553 68.868 0.011 0.000 1.103 38 T HN -0.018 nan 8.240 nan 0.000 0.496 39 I N 1.478 122.077 120.570 0.049 0.000 2.945 39 I HA 0.286 4.456 4.170 0.000 0.000 0.292 39 I C 0.060 176.204 176.117 0.045 0.000 1.093 39 I CA 0.037 61.379 61.300 0.070 0.000 1.336 39 I CB 1.184 39.252 38.000 0.113 0.000 1.435 39 I HN 0.523 nan 8.210 nan 0.000 0.593 40 T N 5.978 120.548 114.554 0.026 0.000 2.786 40 T HA 0.368 4.718 4.350 0.000 0.000 0.283 40 T C -2.373 172.217 174.700 -0.183 0.000 0.992 40 T CA -1.071 60.993 62.100 -0.061 0.000 0.954 40 T CB 1.259 70.093 68.868 -0.057 0.000 0.934 40 T HN 0.324 nan 8.240 nan 0.000 0.440 41 P HA 0.056 nan 4.420 nan 0.000 0.261 41 P C 0.494 177.390 177.300 -0.672 0.000 1.173 41 P CA 0.108 62.570 63.100 -1.063 0.000 0.760 41 P CB 0.496 31.679 31.700 -0.861 0.000 0.783 42 S N 1.118 116.434 115.700 -0.640 0.000 2.554 42 S HA 0.312 4.782 4.470 0.000 0.000 0.227 42 S C 0.977 175.464 174.600 -0.189 0.000 1.050 42 S CA 0.236 58.298 58.200 -0.230 0.000 0.927 42 S CB 0.093 63.301 63.200 0.012 0.000 0.859 42 S HN 0.513 nan 8.310 nan 0.000 0.494 43 G N 1.632 110.254 108.800 -0.297 0.000 3.008 43 G HA2 0.466 4.426 3.960 0.000 0.000 0.181 43 G HA3 0.466 4.426 3.960 0.000 0.000 0.181 43 G C -0.259 174.517 174.900 -0.208 0.000 1.309 43 G CA 0.061 45.145 45.100 -0.026 0.000 1.009 43 G HN 0.378 nan 8.290 nan 0.000 0.584 44 T N -0.955 113.674 114.554 0.125 0.000 3.783 44 T HA 0.448 4.798 4.350 0.000 0.000 0.262 44 T C -0.340 174.501 174.700 0.235 0.000 1.381 44 T CA -0.573 61.581 62.100 0.090 0.000 1.155 44 T CB -0.944 67.984 68.868 0.101 0.000 1.256 44 T HN 0.590 nan 8.240 nan 0.000 0.807 45 W N -0.930 120.370 121.300 -0.000 0.000 3.025 45 W HA 0.693 5.353 4.660 0.000 0.000 0.343 45 W C -1.438 175.083 176.519 0.002 0.000 1.246 45 W CA -1.243 56.102 57.345 0.000 0.000 1.178 45 W CB 0.706 30.165 29.460 -0.001 0.000 1.463 45 W HN 0.106 nan 8.180 nan 0.000 0.578 46 S N 1.092 116.945 115.700 0.256 0.000 2.621 46 S HA 0.362 4.832 4.470 0.000 0.000 0.302 46 S C 1.278 176.073 174.600 0.326 0.000 1.093 46 S CA -0.671 57.618 58.200 0.148 0.000 1.017 46 S CB 2.000 65.271 63.200 0.118 0.000 1.077 46 S HN 0.539 nan 8.310 nan 0.000 0.517 47 I N -0.618 120.080 120.570 0.214 0.000 2.493 47 I HA 0.315 4.485 4.170 0.000 0.000 0.254 47 I C 0.841 177.065 176.117 0.179 0.000 1.160 47 I CA 0.830 62.268 61.300 0.231 0.000 1.445 47 I CB -0.448 37.638 38.000 0.144 0.000 1.086 47 I HN 0.672 nan 8.210 nan 0.000 0.433 48 G N 0.278 109.170 108.800 0.153 0.000 2.315 48 G HA2 0.613 4.573 3.960 0.000 0.000 0.294 48 G HA3 0.613 4.573 3.960 0.000 0.000 0.294 48 G C -2.087 172.901 174.900 0.148 0.000 1.300 48 G CA -0.263 44.934 45.100 0.163 0.000 0.843 48 G HN 0.567 nan 8.290 nan 0.000 0.527 49 A N -0.429 122.511 122.820 0.201 0.000 2.515 49 A HA 0.890 5.211 4.320 0.000 0.000 0.298 49 A C -0.440 177.291 177.584 0.244 0.000 1.059 49 A CA -0.593 51.561 52.037 0.194 0.000 0.698 49 A CB 1.960 21.067 19.000 0.178 0.000 1.289 49 A HN 1.146 nan 8.150 nan 0.000 0.404 50 R N 1.237 121.841 120.500 0.173 0.000 2.229 50 R HA 0.660 5.000 4.340 0.000 0.000 0.328 50 R C -0.507 175.918 176.300 0.208 0.000 1.009 50 R CA 0.356 56.558 56.100 0.170 0.000 0.864 50 R CB 0.979 31.333 30.300 0.089 0.000 1.085 50 R HN 1.091 nan 8.270 nan 0.000 0.453 51 A N 4.013 127.012 122.820 0.298 0.000 2.357 51 A HA 0.608 4.929 4.320 0.000 0.000 0.295 51 A C 0.667 178.433 177.584 0.304 0.000 1.121 51 A CA -0.153 52.060 52.037 0.294 0.000 0.742 51 A CB 1.125 20.352 19.000 0.379 0.000 1.181 51 A HN 1.024 nan 8.150 nan 0.000 0.454 52 G N 2.345 111.270 108.800 0.208 0.000 2.702 52 G HA2 -0.378 3.582 3.960 0.000 0.000 0.342 52 G HA3 -0.378 3.582 3.960 0.000 0.000 0.342 52 G C 0.458 175.440 174.900 0.136 0.000 1.258 52 G CA 1.116 46.325 45.100 0.181 0.000 0.990 52 G HN 0.728 nan 8.290 nan 0.000 0.548 53 D N 0.678 121.165 120.400 0.145 0.000 2.339 53 D HA 0.247 4.887 4.640 0.000 0.000 0.217 53 D C 0.662 176.821 176.300 -0.236 0.000 1.050 53 D CA 0.345 54.267 54.000 -0.130 0.000 0.856 53 D CB 0.079 40.690 40.800 -0.315 0.000 0.922 53 D HN 0.216 nan 8.370 nan 0.000 0.518 54 F N 0.436 120.438 119.950 0.086 0.000 2.432 54 F HA 0.367 4.894 4.527 0.000 0.000 0.329 54 F C 0.460 176.228 175.800 -0.052 0.000 1.076 54 F CA -0.965 57.033 58.000 -0.002 0.000 1.018 54 F CB 1.687 40.628 39.000 -0.099 0.000 1.201 54 F HN -0.395 nan 8.300 nan 0.000 0.489 55 V N 3.111 123.049 119.914 0.039 0.000 2.444 55 V HA 0.356 4.476 4.120 0.000 0.000 0.294 55 V C -0.930 175.167 176.094 0.004 0.000 1.022 55 V CA -0.928 61.412 62.300 0.066 0.000 0.850 55 V CB 1.368 33.209 31.823 0.030 0.000 0.992 55 V HN 0.464 nan 8.190 nan 0.000 0.426 56 F N 5.157 125.256 119.950 0.249 0.000 2.388 56 F HA 0.588 5.115 4.527 0.000 0.000 0.358 56 F C 0.058 175.977 175.800 0.198 0.000 1.122 56 F CA -0.718 57.421 58.000 0.232 0.000 1.056 56 F CB 1.334 40.430 39.000 0.159 0.000 1.155 56 F HN 0.194 nan 8.300 nan 0.000 0.461 57 I N 2.884 123.680 120.570 0.377 0.000 2.359 57 I HA 0.339 4.509 4.170 0.000 0.000 0.294 57 I C 0.910 177.162 176.117 0.226 0.000 0.987 57 I CA -0.580 60.881 61.300 0.269 0.000 1.225 57 I CB 0.846 39.006 38.000 0.267 0.000 1.366 57 I HN 0.624 nan 8.210 nan 0.000 0.466 58 G N 3.949 112.853 108.800 0.174 0.000 2.683 58 G HA2 0.368 4.328 3.960 0.000 0.000 0.260 58 G HA3 0.368 4.328 3.960 0.000 0.000 0.260 58 G C 0.341 175.263 174.900 0.036 0.000 1.238 58 G CA -0.427 44.740 45.100 0.111 0.000 0.934 58 G HN 0.802 nan 8.290 nan 0.000 0.534 59 G N -0.451 108.314 108.800 -0.058 0.000 2.343 59 G HA2 0.439 4.399 3.960 0.000 0.000 0.254 59 G HA3 0.439 4.399 3.960 0.000 0.000 0.254 59 G C 0.010 174.780 174.900 -0.217 0.000 1.277 59 G CA -0.316 44.726 45.100 -0.097 0.000 0.909 59 G HN 0.308 nan 8.290 nan 0.000 0.502 60 M N 2.039 121.545 119.600 -0.156 0.000 2.528 60 M HA 0.438 4.918 4.480 0.000 0.000 0.321 60 M C -0.268 175.913 176.300 -0.198 0.000 1.153 60 M CA -0.661 54.502 55.300 -0.230 0.000 0.951 60 M CB 2.287 34.833 32.600 -0.091 0.000 1.705 60 M HN 0.905 nan 8.290 nan 0.000 0.451 61 H N -1.813 117.220 119.070 -0.061 0.000 2.947 61 H HA 0.570 5.126 4.556 0.000 0.000 0.290 61 H C 0.551 175.863 175.328 -0.026 0.000 1.430 61 H CA -0.947 55.067 56.048 -0.057 0.000 1.189 61 H CB 0.144 29.864 29.762 -0.069 0.000 1.875 61 H HN 0.710 nan 8.280 nan 0.000 0.568 62 G N 0.561 109.479 108.800 0.197 0.000 3.352 62 G HA2 0.180 4.140 3.960 0.000 0.000 0.236 62 G HA3 0.180 4.140 3.960 0.000 0.000 0.236 62 G C -0.104 174.869 174.900 0.121 0.000 1.324 62 G CA 0.263 45.431 45.100 0.113 0.000 1.404 62 G HN 0.891 nan 8.290 nan 0.000 0.542 63 T N -2.273 112.388 114.554 0.178 0.000 2.913 63 T HA 0.343 4.693 4.350 0.000 0.000 0.287 63 T C -0.434 174.322 174.700 0.093 0.000 1.008 63 T CA -0.879 61.306 62.100 0.141 0.000 1.067 63 T CB 2.457 71.436 68.868 0.186 0.000 0.996 63 T HN 0.046 nan 8.240 nan 0.000 0.513 64 D N 0.781 121.226 120.400 0.075 0.000 2.313 64 D HA 0.116 4.756 4.640 0.000 0.000 0.239 64 D C 1.512 177.847 176.300 0.057 0.000 1.142 64 D CA -0.841 53.194 54.000 0.058 0.000 0.847 64 D CB 1.105 41.933 40.800 0.046 0.000 1.082 64 D HN 0.746 nan 8.370 nan 0.000 0.480 65 R N 2.531 123.063 120.500 0.052 0.000 2.170 65 R HA -0.149 4.191 4.340 0.000 0.000 0.242 65 R C 1.491 177.815 176.300 0.040 0.000 1.145 65 R CA 1.167 57.297 56.100 0.049 0.000 0.984 65 R CB -0.381 29.943 30.300 0.039 0.000 0.869 65 R HN 0.310 nan 8.270 nan 0.000 0.455 66 V N 1.027 120.961 119.914 0.034 0.000 2.391 66 V HA -0.156 3.965 4.120 0.000 0.000 0.237 66 V C 2.473 178.585 176.094 0.029 0.000 1.046 66 V CA 2.012 64.328 62.300 0.027 0.000 1.053 66 V CB 0.194 32.029 31.823 0.020 0.000 0.704 66 V HN 0.696 nan 8.190 nan 0.000 0.475 67 T N -1.865 112.708 114.554 0.031 0.000 2.720 67 T HA 0.032 4.382 4.350 0.000 0.000 0.268 67 T C 1.711 176.435 174.700 0.039 0.000 1.037 67 T CA 2.118 64.236 62.100 0.031 0.000 1.144 67 T CB -0.341 68.545 68.868 0.030 0.000 0.864 67 T HN 1.591 nan 8.240 nan 0.000 0.444 68 G N 1.078 109.908 108.800 0.051 0.000 2.213 68 G HA2 -0.192 3.768 3.960 0.000 0.000 0.236 68 G HA3 -0.192 3.768 3.960 0.000 0.000 0.236 68 G C 0.070 175.015 174.900 0.074 0.000 0.991 68 G CA 0.153 45.294 45.100 0.068 0.000 0.629 68 G HN 0.752 nan 8.290 nan 0.000 0.517 69 K N 0.280 120.714 120.400 0.057 0.000 2.087 69 K HA 0.673 4.993 4.320 0.000 0.000 0.255 69 K C 0.657 177.287 176.600 0.051 0.000 0.988 69 K CA -0.666 55.649 56.287 0.047 0.000 0.915 69 K CB 0.931 33.451 32.500 0.032 0.000 1.043 69 K HN 0.209 nan 8.250 nan 0.000 0.457 70 M N 1.535 121.156 119.600 0.034 0.000 2.242 70 M HA 0.101 4.581 4.480 0.000 0.000 0.344 70 M C -0.133 176.179 176.300 0.021 0.000 1.140 70 M CA -0.473 54.842 55.300 0.025 0.000 1.160 70 M CB 0.973 33.559 32.600 -0.022 0.000 1.491 70 M HN 0.221 nan 8.290 nan 0.000 0.459 71 V N 2.289 122.218 119.914 0.026 0.000 2.785 71 V HA 0.128 4.248 4.120 0.000 0.000 0.300 71 V C -0.042 176.061 176.094 0.016 0.000 1.062 71 V CA -0.570 61.745 62.300 0.025 0.000 1.029 71 V CB 1.356 33.199 31.823 0.034 0.000 1.024 71 V HN 0.751 nan 8.190 nan 0.000 0.477 72 D N 2.711 123.122 120.400 0.018 0.000 2.210 72 D HA 0.491 5.131 4.640 0.000 0.000 0.249 72 D C 0.317 176.631 176.300 0.023 0.000 1.062 72 D CA -0.001 54.010 54.000 0.018 0.000 0.891 72 D CB 2.292 43.103 40.800 0.018 0.000 1.186 72 D HN 0.655 nan 8.370 nan 0.000 0.432 73 G N 0.679 109.494 108.800 0.026 0.000 3.341 73 G HA2 0.047 4.007 3.960 0.000 0.000 0.177 73 G HA3 0.047 4.007 3.960 0.000 0.000 0.177 73 G C 0.551 175.466 174.900 0.025 0.000 1.236 73 G CA -0.131 44.984 45.100 0.026 0.000 0.888 73 G HN 0.265 nan 8.290 nan 0.000 0.644 74 D N 0.039 120.466 120.400 0.044 0.000 2.092 74 D HA -0.139 4.501 4.640 0.000 0.000 0.193 74 D C 2.057 178.378 176.300 0.036 0.000 0.994 74 D CA 1.690 55.716 54.000 0.043 0.000 0.828 74 D CB -0.197 40.690 40.800 0.146 0.000 0.963 74 D HN 0.608 nan 8.370 nan 0.000 0.450 75 E N 0.570 120.806 120.200 0.060 0.000 2.107 75 E HA -0.073 4.277 4.350 0.000 0.000 0.191 75 E C 1.985 178.621 176.600 0.060 0.000 0.982 75 E CA 0.931 57.370 56.400 0.065 0.000 0.809 75 E CB -0.011 29.726 29.700 0.063 0.000 0.756 75 E HN 0.153 nan 8.360 nan 0.000 0.459 76 A N 1.475 124.324 122.820 0.048 0.000 1.933 76 A HA -0.175 4.145 4.320 0.000 0.000 0.218 76 A C 2.240 179.857 177.584 0.055 0.000 1.175 76 A CA 1.521 53.587 52.037 0.048 0.000 0.628 76 A CB -0.543 18.480 19.000 0.038 0.000 0.814 76 A HN 0.252 nan 8.150 nan 0.000 0.444 77 R N -0.504 120.019 120.500 0.038 0.000 2.066 77 R HA -0.026 4.314 4.340 0.000 0.000 0.232 77 R C 1.921 178.255 176.300 0.057 0.000 1.131 77 R CA 1.630 57.749 56.100 0.032 0.000 0.955 77 R CB -0.351 29.941 30.300 -0.014 0.000 0.851 77 R HN 0.513 nan 8.270 nan 0.000 0.432 78 I N 0.444 121.051 120.570 0.063 0.000 2.252 78 I HA -0.233 3.937 4.170 0.000 0.000 0.245 78 I C 2.562 178.843 176.117 0.274 0.000 1.102 78 I CA 0.888 62.272 61.300 0.139 0.000 1.385 78 I CB -0.203 37.876 38.000 0.132 0.000 1.064 78 I HN 0.123 nan 8.210 nan 0.000 0.414 79 R N 1.320 121.938 120.500 0.198 0.000 2.094 79 R HA -0.239 4.101 4.340 0.000 0.000 0.239 79 R C 2.283 178.706 176.300 0.205 0.000 1.137 79 R CA 1.811 58.028 56.100 0.195 0.000 0.943 79 R CB -0.550 29.813 30.300 0.105 0.000 0.850 79 R HN 0.056 nan 8.270 nan 0.000 0.433 80 R N 0.228 120.811 120.500 0.139 0.000 2.081 80 R HA -0.056 4.284 4.340 0.000 0.000 0.235 80 R C 2.318 178.689 176.300 0.118 0.000 1.131 80 R CA 2.109 58.276 56.100 0.111 0.000 0.960 80 R CB -0.660 29.689 30.300 0.081 0.000 0.856 80 R HN 0.491 nan 8.270 nan 0.000 0.436 81 M N -0.947 118.719 119.600 0.111 0.000 2.073 81 M HA -0.220 4.260 4.480 0.000 0.000 0.258 81 M C 1.503 177.822 176.300 0.031 0.000 1.070 81 M CA 1.969 57.296 55.300 0.044 0.000 1.103 81 M CB -0.273 32.320 32.600 -0.012 0.000 1.321 81 M HN 0.157 nan 8.290 nan 0.000 0.405 82 F N 1.145 121.152 119.950 0.096 0.000 2.095 82 F HA -0.268 4.259 4.527 0.000 0.000 0.298 82 F C 2.213 178.062 175.800 0.082 0.000 1.104 82 F CA 1.947 60.020 58.000 0.122 0.000 1.232 82 F CB -0.775 38.314 39.000 0.149 0.000 0.987 82 F HN 0.261 nan 8.300 nan 0.000 0.475 83 D N -0.164 120.381 120.400 0.240 0.000 2.123 83 D HA -0.179 4.462 4.640 0.000 0.000 0.196 83 D C 1.837 178.191 176.300 0.090 0.000 0.992 83 D CA 1.321 55.397 54.000 0.126 0.000 0.833 83 D CB -0.758 40.093 40.800 0.085 0.000 0.954 83 D HN 0.429 nan 8.370 nan 0.000 0.455 84 N N 0.177 118.928 118.700 0.084 0.000 2.120 84 N HA -0.133 4.607 4.740 0.000 0.000 0.188 84 N C 1.970 177.515 175.510 0.058 0.000 1.024 84 N CA 0.641 53.724 53.050 0.056 0.000 0.852 84 N CB -0.111 38.400 38.487 0.039 0.000 1.003 84 N HN 0.120 nan 8.380 nan 0.000 0.424 85 M N 1.041 120.689 119.600 0.080 0.000 2.080 85 M HA -0.161 4.319 4.480 0.000 0.000 0.260 85 M C 1.800 178.160 176.300 0.099 0.000 1.068 85 M CA 1.577 56.944 55.300 0.113 0.000 1.109 85 M CB -0.033 32.664 32.600 0.163 0.000 1.342 85 M HN 0.135 nan 8.290 nan 0.000 0.405 86 L N -0.120 121.171 121.223 0.113 0.000 2.093 86 L HA -0.120 4.220 4.340 0.000 0.000 0.208 86 L C 2.749 179.594 176.870 -0.041 0.000 1.085 86 L CA 1.058 55.919 54.840 0.036 0.000 0.755 86 L CB -1.001 41.082 42.059 0.039 0.000 0.904 86 L HN 0.373 nan 8.230 nan 0.000 0.435 87 A N 0.184 122.998 122.820 -0.010 0.000 1.940 87 A HA -0.190 4.130 4.320 0.000 0.000 0.219 87 A C 2.536 180.098 177.584 -0.036 0.000 1.176 87 A CA 1.867 53.891 52.037 -0.021 0.000 0.631 87 A CB -0.691 18.310 19.000 0.002 0.000 0.814 87 A HN 0.401 nan 8.150 nan 0.000 0.446 88 A N -0.226 122.579 122.820 -0.026 0.000 1.898 88 A HA 0.225 4.545 4.320 0.000 0.000 0.216 88 A C 2.525 180.044 177.584 -0.109 0.000 1.181 88 A CA 1.933 53.950 52.037 -0.033 0.000 0.620 88 A CB -1.087 17.922 19.000 0.015 0.000 0.819 88 A HN 1.056 nan 8.150 nan 0.000 0.442 89 A N -0.384 122.304 122.820 -0.221 0.000 1.873 89 A HA -0.251 4.069 4.320 0.000 0.000 0.218 89 A C 2.033 179.445 177.584 -0.287 0.000 1.193 89 A CA 1.886 53.651 52.037 -0.454 0.000 0.629 89 A CB -0.674 17.777 19.000 -0.915 0.000 0.826 89 A HN 0.525 nan 8.150 nan 0.000 0.447 90 E N -0.337 119.742 120.200 -0.202 0.000 2.097 90 E HA -0.221 4.129 4.350 0.000 0.000 0.196 90 E C 2.169 178.710 176.600 -0.099 0.000 1.000 90 E CA 1.300 57.621 56.400 -0.131 0.000 0.804 90 E CB -0.310 29.334 29.700 -0.093 0.000 0.740 90 E HN 0.552 nan 8.360 nan 0.000 0.454 91 A N 0.144 122.915 122.820 -0.083 0.000 2.172 91 A HA 0.023 4.344 4.320 0.000 0.000 0.216 91 A C 1.889 179.440 177.584 -0.056 0.000 1.154 91 A CA 1.449 53.453 52.037 -0.056 0.000 0.701 91 A CB -0.087 18.890 19.000 -0.037 0.000 0.789 91 A HN 0.238 nan 8.150 nan 0.000 0.465 92 A N -2.339 120.433 122.820 -0.080 0.000 2.508 92 A HA 0.489 4.809 4.320 0.000 0.000 0.257 92 A C 1.361 178.896 177.584 -0.081 0.000 1.226 92 A CA 0.871 52.869 52.037 -0.065 0.000 0.947 92 A CB -0.310 18.656 19.000 -0.056 0.000 1.079 92 A HN 1.761 nan 8.150 nan 0.000 0.531 93 G N -1.519 107.223 108.800 -0.096 0.000 2.140 93 G HA2 0.277 4.237 3.960 0.000 0.000 0.211 93 G HA3 0.277 4.237 3.960 0.000 0.000 0.211 93 G C 0.082 174.914 174.900 -0.113 0.000 1.013 93 G CA 0.066 45.111 45.100 -0.092 0.000 0.705 93 G HN 1.741 nan 8.290 nan 0.000 0.508 94 A N -0.419 122.309 122.820 -0.154 0.000 2.393 94 A HA 1.010 5.330 4.320 0.000 0.000 0.306 94 A C 0.207 177.680 177.584 -0.185 0.000 1.050 94 A CA 0.581 52.515 52.037 -0.173 0.000 0.724 94 A CB 1.633 20.468 19.000 -0.275 0.000 1.248 94 A HN 1.729 nan 8.150 nan 0.000 0.424 95 T N -1.244 113.278 114.554 -0.053 0.000 2.804 95 T HA 0.438 4.788 4.350 0.000 0.000 0.272 95 T C 1.056 175.854 174.700 0.163 0.000 0.986 95 T CA 0.015 62.107 62.100 -0.013 0.000 0.999 95 T CB 1.031 69.888 68.868 -0.018 0.000 1.307 95 T HN 0.751 nan 8.240 nan 0.000 0.586 96 K N 0.045 120.506 120.400 0.102 0.000 2.211 96 K HA 0.110 4.430 4.320 0.000 0.000 0.203 96 K C 2.092 178.937 176.600 0.409 0.000 1.050 96 K CA 1.137 57.550 56.287 0.210 0.000 0.945 96 K CB -0.612 31.636 32.500 -0.420 0.000 0.732 96 K HN 0.533 nan 8.250 nan 0.000 0.451 97 A N 1.551 124.512 122.820 0.235 0.000 2.209 97 A HA -0.053 4.267 4.320 0.000 0.000 0.212 97 A C 0.723 178.442 177.584 0.226 0.000 1.158 97 A CA 1.010 53.187 52.037 0.234 0.000 0.742 97 A CB -0.089 18.980 19.000 0.115 0.000 0.790 97 A HN 0.303 nan 8.150 nan 0.000 0.472 98 D N 0.000 120.576 120.400 0.294 0.000 2.369 98 D HA 0.278 4.918 4.640 0.000 0.000 0.211 98 D C 0.581 177.055 176.300 0.289 0.000 1.077 98 D CA 0.469 54.643 54.000 0.289 0.000 0.842 98 D CB 0.187 41.150 40.800 0.271 0.000 0.947 98 D HN 0.364 nan 8.370 nan 0.000 0.509 99 A N 1.033 123.962 122.820 0.182 0.000 2.444 99 A HA 0.277 4.597 4.320 0.000 0.000 0.273 99 A C 1.402 178.907 177.584 -0.132 0.000 1.136 99 A CA -0.275 51.617 52.037 -0.242 0.000 0.799 99 A CB 0.311 19.244 19.000 -0.112 0.000 1.081 99 A HN 0.099 nan 8.150 nan 0.000 0.509 100 V N 0.346 120.160 119.914 -0.166 0.000 3.660 100 V HA 0.449 4.569 4.120 0.000 0.000 0.276 100 V C 0.583 176.623 176.094 -0.090 0.000 1.317 100 V CA 0.635 62.896 62.300 -0.065 0.000 1.097 100 V CB -0.803 31.039 31.823 0.032 0.000 0.863 100 V HN 0.836 nan 8.190 nan 0.000 0.438 101 R N 0.398 120.805 120.500 -0.155 0.000 2.647 101 R HA 0.500 4.840 4.340 0.000 0.000 0.260 101 R C -2.211 173.999 176.300 -0.151 0.000 1.154 101 R CA -0.623 55.405 56.100 -0.120 0.000 1.029 101 R CB 1.497 31.758 30.300 -0.065 0.000 1.262 101 R HN 0.370 nan 8.270 nan 0.000 0.437 102 L N 3.897 125.042 121.223 -0.130 0.000 2.298 102 L HA 0.476 4.816 4.340 0.000 0.000 0.284 102 L C -0.395 176.390 176.870 -0.142 0.000 1.013 102 L CA -0.827 53.946 54.840 -0.112 0.000 0.824 102 L CB 2.146 44.168 42.059 -0.063 0.000 1.221 102 L HN 0.601 nan 8.230 nan 0.000 0.418 103 T N 2.757 117.210 114.554 -0.169 0.000 2.743 103 T HA 0.464 4.814 4.350 0.000 0.000 0.292 103 T C -0.005 174.424 174.700 -0.452 0.000 0.972 103 T CA -0.411 61.492 62.100 -0.328 0.000 0.967 103 T CB 1.697 70.379 68.868 -0.310 0.000 0.926 103 T HN 0.184 nan 8.240 nan 0.000 0.459 104 V N 4.430 124.046 119.914 -0.496 0.000 2.384 104 V HA 0.506 4.626 4.120 0.000 0.000 0.287 104 V C -0.861 174.956 176.094 -0.461 0.000 1.020 104 V CA -0.913 61.171 62.300 -0.360 0.000 0.850 104 V CB 0.819 32.542 31.823 -0.166 0.000 0.987 104 V HN 0.777 nan 8.190 nan 0.000 0.436 105 F N 4.703 124.639 119.950 -0.022 0.000 2.347 105 F HA 0.640 5.167 4.527 0.000 0.000 0.366 105 F C 0.258 176.059 175.800 0.002 0.000 1.107 105 F CA -0.748 57.248 58.000 -0.007 0.000 1.058 105 F CB 1.772 40.763 39.000 -0.014 0.000 1.236 105 F HN 0.421 nan 8.300 nan 0.000 0.456 106 V N -0.083 119.943 119.914 0.186 0.000 2.994 106 V HA 0.560 4.680 4.120 0.000 0.000 0.318 106 V C 0.407 176.613 176.094 0.187 0.000 1.085 106 V CA -0.507 61.895 62.300 0.169 0.000 0.998 106 V CB 1.597 33.546 31.823 0.211 0.000 1.063 106 V HN 0.644 nan 8.190 nan 0.000 0.447 107 T N 0.842 115.534 114.554 0.229 0.000 3.060 107 T HA 0.196 4.546 4.350 0.000 0.000 0.249 107 T C -0.130 174.692 174.700 0.204 0.000 1.079 107 T CA 1.060 63.278 62.100 0.197 0.000 1.013 107 T CB -0.498 68.466 68.868 0.160 0.000 0.975 107 T HN 0.968 nan 8.240 nan 0.000 0.518 108 D N 0.155 120.703 120.400 0.248 0.000 2.333 108 D HA 0.122 4.762 4.640 0.000 0.000 0.225 108 D C 0.653 176.938 176.300 -0.026 0.000 1.345 108 D CA -0.349 53.658 54.000 0.011 0.000 0.971 108 D CB 0.887 41.577 40.800 -0.184 0.000 1.451 108 D HN -0.141 nan 8.370 nan 0.000 0.561 109 V N 3.541 123.462 119.914 0.012 0.000 2.427 109 V HA -0.097 4.023 4.120 0.000 0.000 0.248 109 V C 2.331 178.409 176.094 -0.026 0.000 1.051 109 V CA 2.467 64.781 62.300 0.025 0.000 1.048 109 V CB -0.284 31.555 31.823 0.026 0.000 0.666 109 V HN 0.686 nan 8.190 nan 0.000 0.456 110 A N -0.685 122.096 122.820 -0.066 0.000 1.969 110 A HA -0.240 4.080 4.320 0.000 0.000 0.218 110 A C 2.294 179.809 177.584 -0.114 0.000 1.169 110 A CA 2.119 54.111 52.037 -0.074 0.000 0.635 110 A CB -0.389 18.569 19.000 -0.070 0.000 0.810 110 A HN 0.567 nan 8.150 nan 0.000 0.445 111 K N -2.312 117.947 120.400 -0.234 0.000 2.211 111 K HA -0.023 4.297 4.320 0.000 0.000 0.201 111 K C 1.175 177.607 176.600 -0.280 0.000 1.052 111 K CA 0.944 57.014 56.287 -0.363 0.000 0.973 111 K CB -0.081 32.012 32.500 -0.678 0.000 0.766 111 K HN 0.464 nan 8.250 nan 0.000 0.466 112 Y N 0.047 120.359 120.300 0.019 0.000 2.481 112 Y HA 0.253 4.803 4.550 0.000 0.000 0.258 112 Y C 2.053 177.972 175.900 0.031 0.000 1.103 112 Y CA -0.257 57.861 58.100 0.030 0.000 1.287 112 Y CB -0.004 38.478 38.460 0.036 0.000 1.108 112 Y HN -0.033 nan 8.280 nan 0.000 0.529 113 R N 0.600 121.179 120.500 0.133 0.000 2.073 113 R HA -0.109 4.231 4.340 0.000 0.000 0.234 113 R C -0.770 175.565 176.300 0.060 0.000 1.134 113 R CA 1.505 57.653 56.100 0.079 0.000 0.952 113 R CB -1.171 29.148 30.300 0.031 0.000 0.850 113 R HN 0.175 nan 8.270 nan 0.000 0.433 114 P HA -0.180 nan 4.420 nan 0.000 0.216 114 P C 1.405 178.739 177.300 0.057 0.000 1.157 114 P CA 1.369 64.488 63.100 0.033 0.000 0.880 114 P CB -0.044 31.672 31.700 0.026 0.000 0.791 115 V N -0.694 119.282 119.914 0.104 0.000 2.332 115 V HA -0.212 3.909 4.120 0.000 0.000 0.248 115 V C 2.488 178.654 176.094 0.119 0.000 1.055 115 V CA 1.797 64.171 62.300 0.122 0.000 1.038 115 V CB -1.332 30.602 31.823 0.187 0.000 0.651 115 V HN -0.024 nan 8.190 nan 0.000 0.450 116 V N 0.588 120.587 119.914 0.141 0.000 2.295 116 V HA -0.253 3.867 4.120 0.000 0.000 0.246 116 V C 2.387 178.523 176.094 0.070 0.000 1.049 116 V CA 2.220 64.623 62.300 0.172 0.000 1.024 116 V CB -0.905 31.030 31.823 0.186 0.000 0.648 116 V HN 0.548 nan 8.190 nan 0.000 0.447 117 N N 0.529 119.241 118.700 0.019 0.000 2.018 117 N HA -0.234 4.506 4.740 0.000 0.000 0.196 117 N C 1.838 177.323 175.510 -0.043 0.000 1.043 117 N CA 1.970 54.990 53.050 -0.050 0.000 0.856 117 N CB -0.528 37.923 38.487 -0.060 0.000 1.042 117 N HN 0.518 nan 8.380 nan 0.000 0.423 118 K N 0.885 121.282 120.400 -0.006 0.000 2.074 118 K HA -0.107 4.213 4.320 0.000 0.000 0.209 118 K C 1.790 178.390 176.600 0.001 0.000 1.048 118 K CA 1.116 57.405 56.287 0.004 0.000 0.926 118 K CB -0.118 32.394 32.500 0.021 0.000 0.713 118 K HN -0.055 nan 8.250 nan 0.000 0.444 119 V N 1.527 121.438 119.914 -0.006 0.000 2.407 119 V HA -0.253 3.867 4.120 0.000 0.000 0.248 119 V C 2.353 178.372 176.094 -0.126 0.000 1.055 119 V CA 1.845 64.114 62.300 -0.052 0.000 1.049 119 V CB -0.452 31.361 31.823 -0.015 0.000 0.662 119 V HN 0.445 nan 8.190 nan 0.000 0.455 120 Q N -0.503 119.216 119.800 -0.135 0.000 2.167 120 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 120 Q C 2.355 178.493 176.000 0.231 0.000 0.970 120 Q CA 1.120 56.929 55.803 0.011 0.000 0.855 120 Q CB -0.148 28.516 28.738 -0.123 0.000 0.911 120 Q HN 0.610 nan 8.270 nan 0.000 0.438 121 K N 0.636 121.105 120.400 0.115 0.000 2.057 121 K HA -0.154 4.166 4.320 0.000 0.000 0.207 121 K C 1.576 178.254 176.600 0.131 0.000 1.049 121 K CA 1.366 57.755 56.287 0.169 0.000 0.931 121 K CB 0.024 32.575 32.500 0.085 0.000 0.714 121 K HN 0.157 nan 8.250 nan 0.000 0.440 122 D N 0.800 121.237 120.400 0.061 0.000 2.144 122 D HA -0.131 4.509 4.640 0.000 0.000 0.199 122 D C 1.888 178.187 176.300 -0.002 0.000 0.984 122 D CA 1.100 55.115 54.000 0.024 0.000 0.834 122 D CB -0.100 40.701 40.800 0.001 0.000 0.955 122 D HN 0.225 nan 8.370 nan 0.000 0.465 123 I N -0.905 119.657 120.570 -0.013 0.000 2.296 123 I HA -0.114 4.056 4.170 0.000 0.000 0.242 123 I C 2.154 178.163 176.117 -0.180 0.000 1.087 123 I CA 0.586 61.789 61.300 -0.162 0.000 1.393 123 I CB -0.082 37.700 38.000 -0.363 0.000 1.093 123 I HN 0.052 nan 8.210 nan 0.000 0.421 124 W N 1.695 122.993 121.300 -0.004 0.000 3.003 124 W HA 0.162 4.822 4.660 0.000 0.000 0.257 124 W C 1.735 178.230 176.519 -0.040 0.000 1.308 124 W CA 0.998 58.338 57.345 -0.009 0.000 1.529 124 W CB -0.517 28.974 29.460 0.051 0.000 1.115 124 W HN 0.327 nan 8.180 nan 0.000 0.659 125 G N 2.079 110.995 108.800 0.193 0.000 2.685 125 G HA2 -0.479 3.481 3.960 0.000 0.000 0.329 125 G HA3 -0.479 3.481 3.960 0.000 0.000 0.329 125 G C 0.876 175.866 174.900 0.151 0.000 1.271 125 G CA 1.400 46.582 45.100 0.137 0.000 1.003 125 G HN 0.169 nan 8.290 nan 0.000 0.549 126 D N 1.675 122.101 120.400 0.042 0.000 2.191 126 D HA 0.170 4.810 4.640 0.000 0.000 0.190 126 D C 1.682 177.792 176.300 -0.317 0.000 1.007 126 D CA 3.593 57.574 54.000 -0.031 0.000 0.865 126 D CB -0.685 40.082 40.800 -0.055 0.000 0.929 126 D HN 1.867 nan 8.370 nan 0.000 0.447 127 G N -1.443 107.027 108.800 -0.550 0.000 2.318 127 G HA2 -0.064 3.896 3.960 0.000 0.000 0.367 127 G HA3 -0.064 3.896 3.960 0.000 0.000 0.367 127 G C -2.417 172.304 174.900 -0.299 0.000 1.260 127 G CA -0.464 44.061 45.100 -0.959 0.000 1.055 127 G HN 0.093 nan 8.290 nan 0.000 0.484 128 P HA 0.355 nan 4.420 nan 0.000 0.263 128 P C -0.803 176.302 177.300 -0.324 0.000 1.195 128 P CA 0.299 63.248 63.100 -0.252 0.000 0.762 128 P CB -0.054 31.600 31.700 -0.077 0.000 0.799 129 Y N 3.598 123.809 120.300 -0.149 0.000 2.336 129 Y HA 0.258 4.808 4.550 0.000 0.000 0.331 129 Y C -1.199 174.488 175.900 -0.355 0.000 1.211 129 Y CA -2.097 55.757 58.100 -0.411 0.000 1.346 129 Y CB -0.928 37.327 38.460 -0.341 0.000 1.271 129 Y HN 0.360 nan 8.280 nan 0.000 0.538 130 P HA 0.148 nan 4.420 nan 0.000 0.272 130 P C -2.568 174.645 177.300 -0.144 0.000 1.230 130 P CA -1.303 61.675 63.100 -0.202 0.000 0.788 130 P CB -0.203 31.348 31.700 -0.248 0.000 0.949 131 P HA 0.162 nan 4.420 nan 0.000 0.268 131 P C -0.249 176.984 177.300 -0.112 0.000 1.204 131 P CA 0.182 63.228 63.100 -0.090 0.000 0.768 131 P CB 0.413 32.073 31.700 -0.067 0.000 0.842 132 R N 0.251 120.686 120.500 -0.109 0.000 2.817 132 R HA 0.864 5.204 4.340 0.000 0.000 0.268 132 R C -1.429 174.806 176.300 -0.110 0.000 1.027 132 R CA -0.843 55.187 56.100 -0.117 0.000 0.928 132 R CB 1.478 31.704 30.300 -0.124 0.000 1.228 132 R HN 0.371 nan 8.270 nan 0.000 0.469 133 T N 0.330 114.804 114.554 -0.132 0.000 2.971 133 T HA 0.474 4.824 4.350 0.000 0.000 0.304 133 T C -1.620 172.972 174.700 -0.180 0.000 1.038 133 T CA -0.569 61.449 62.100 -0.137 0.000 1.007 133 T CB 1.604 70.395 68.868 -0.129 0.000 1.055 133 T HN 0.357 nan 8.240 nan 0.000 0.451 134 V N 6.521 126.354 119.914 -0.135 0.000 2.407 134 V HA 0.603 4.723 4.120 0.000 0.000 0.291 134 V C -0.525 175.520 176.094 -0.083 0.000 1.018 134 V CA -0.650 61.577 62.300 -0.122 0.000 0.842 134 V CB 1.085 32.871 31.823 -0.062 0.000 0.996 134 V HN 0.824 nan 8.190 nan 0.000 0.426 135 L N 3.562 124.734 121.223 -0.086 0.000 2.370 135 L HA 0.647 4.987 4.340 0.000 0.000 0.266 135 L C -0.266 176.659 176.870 0.092 0.000 1.002 135 L CA -0.634 54.215 54.840 0.016 0.000 0.818 135 L CB 1.994 44.091 42.059 0.064 0.000 1.325 135 L HN 0.539 nan 8.230 nan 0.000 0.418 136 Q N 0.950 120.803 119.800 0.089 0.000 2.259 136 Q HA 0.665 5.006 4.340 0.000 0.000 0.246 136 Q C -1.495 174.574 176.000 0.115 0.000 0.920 136 Q CA -0.430 55.434 55.803 0.102 0.000 0.895 136 Q CB 1.952 30.729 28.738 0.065 0.000 1.220 136 Q HN 0.517 nan 8.270 nan 0.000 0.439 137 V N 5.129 125.108 119.914 0.108 0.000 2.808 137 V HA 0.254 4.375 4.120 0.000 0.000 0.308 137 V C -1.814 174.307 176.094 0.044 0.000 1.099 137 V CA -1.334 61.011 62.300 0.076 0.000 0.920 137 V CB 2.117 33.993 31.823 0.087 0.000 1.014 137 V HN 0.872 nan 8.190 nan 0.000 0.425 138 P HA -0.006 nan 4.420 nan 0.000 0.215 138 P C 0.085 177.389 177.300 0.006 0.000 1.153 138 P CA 1.368 64.475 63.100 0.012 0.000 0.853 138 P CB 0.485 32.185 31.700 -0.000 0.000 0.788 139 A N -1.636 121.178 122.820 -0.010 0.000 2.604 139 A HA 0.676 4.996 4.320 0.000 0.000 0.295 139 A C -1.417 176.138 177.584 -0.048 0.000 1.067 139 A CA -0.632 51.391 52.037 -0.023 0.000 0.683 139 A CB 0.579 19.563 19.000 -0.026 0.000 1.281 139 A HN -0.006 nan 8.150 nan 0.000 0.407 140 L N 0.248 121.437 121.223 -0.057 0.000 2.283 140 L HA 0.499 4.840 4.340 0.000 0.000 0.259 140 L C -0.323 176.492 176.870 -0.093 0.000 1.027 140 L CA -1.104 53.687 54.840 -0.083 0.000 0.828 140 L CB 1.717 43.725 42.059 -0.084 0.000 1.380 140 L HN 0.865 nan 8.230 nan 0.000 0.425 141 D N 0.402 120.745 120.400 -0.095 0.000 2.506 141 D HA 0.011 4.651 4.640 0.000 0.000 0.234 141 D C 0.349 176.572 176.300 -0.128 0.000 1.143 141 D CA 1.069 55.018 54.000 -0.084 0.000 0.871 141 D CB 0.526 41.297 40.800 -0.049 0.000 1.190 141 D HN 0.565 nan 8.370 nan 0.000 0.459 142 Q N 1.541 121.291 119.800 -0.083 0.000 2.324 142 Q HA -0.259 4.081 4.340 0.000 0.000 0.200 142 Q C 1.087 177.033 176.000 -0.090 0.000 0.645 142 Q CA 0.854 56.607 55.803 -0.084 0.000 1.377 142 Q CB -1.948 26.727 28.738 -0.105 0.000 1.486 142 Q HN 0.978 nan 8.270 nan 0.000 0.796 143 G N 0.659 109.403 108.800 -0.093 0.000 2.147 143 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 143 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 143 G C -0.092 174.753 174.900 -0.092 0.000 1.005 143 G CA 0.278 45.336 45.100 -0.070 0.000 0.713 143 G HN 0.405 nan 8.290 nan 0.000 0.515 144 D N -0.236 120.068 120.400 -0.161 0.000 2.364 144 D HA 0.216 4.856 4.640 0.000 0.000 0.236 144 D C 2.083 178.304 176.300 -0.133 0.000 1.221 144 D CA 0.512 54.393 54.000 -0.198 0.000 0.891 144 D CB 0.344 40.911 40.800 -0.388 0.000 1.190 144 D HN 0.625 nan 8.370 nan 0.000 0.449 145 I N -1.432 119.045 120.570 -0.155 0.000 3.968 145 I HA 0.468 4.638 4.170 0.000 0.000 0.328 145 I C 0.254 176.262 176.117 -0.183 0.000 1.290 145 I CA -0.159 61.037 61.300 -0.173 0.000 1.163 145 I CB 0.397 38.177 38.000 -0.366 0.000 1.024 145 I HN 0.210 nan 8.210 nan 0.000 0.413 146 A N 0.873 123.617 122.820 -0.128 0.000 2.577 146 A HA 0.760 5.080 4.320 0.000 0.000 0.297 146 A C -1.201 176.393 177.584 0.015 0.000 1.060 146 A CA -0.422 51.581 52.037 -0.057 0.000 0.697 146 A CB 1.439 20.372 19.000 -0.111 0.000 1.281 146 A HN 0.342 nan 8.150 nan 0.000 0.402 147 E N 0.870 121.115 120.200 0.076 0.000 2.390 147 E HA 0.720 5.070 4.350 0.000 0.000 0.277 147 E C -1.987 174.673 176.600 0.098 0.000 0.939 147 E CA -0.539 55.929 56.400 0.114 0.000 0.769 147 E CB 2.095 31.887 29.700 0.154 0.000 1.251 147 E HN 0.779 nan 8.360 nan 0.000 0.450 148 I N 2.378 122.959 120.570 0.018 0.000 2.582 148 I HA 0.384 4.554 4.170 0.000 0.000 0.292 148 I C -1.731 174.397 176.117 0.018 0.000 1.066 148 I CA -0.683 60.584 61.300 -0.055 0.000 1.053 148 I CB 1.681 39.516 38.000 -0.276 0.000 1.241 148 I HN 0.468 nan 8.210 nan 0.000 0.421 149 D N 6.042 126.465 120.400 0.039 0.000 2.308 149 D HA 0.560 5.200 4.640 0.000 0.000 0.242 149 D C -0.294 176.033 176.300 0.046 0.000 1.059 149 D CA -0.058 53.994 54.000 0.086 0.000 0.830 149 D CB 2.132 43.023 40.800 0.151 0.000 1.161 149 D HN 0.677 nan 8.370 nan 0.000 0.494 150 G N 0.741 109.606 108.800 0.108 0.000 2.513 150 G HA2 0.568 4.528 3.960 0.000 0.000 0.317 150 G HA3 0.568 4.528 3.960 0.000 0.000 0.317 150 G C -0.532 174.414 174.900 0.077 0.000 1.277 150 G CA -0.471 44.645 45.100 0.027 0.000 0.955 150 G HN 0.250 nan 8.290 nan 0.000 0.484 151 T N 1.197 115.655 114.554 -0.160 0.000 2.856 151 T HA 0.692 5.042 4.350 0.000 0.000 0.283 151 T C -1.125 173.393 174.700 -0.305 0.000 1.008 151 T CA -0.138 61.909 62.100 -0.088 0.000 0.997 151 T CB 1.186 70.011 68.868 -0.072 0.000 0.992 151 T HN 0.292 nan 8.240 nan 0.000 0.454 152 F N 1.059 120.995 119.950 -0.024 0.000 2.588 152 F HA 0.548 5.075 4.527 0.000 0.000 0.314 152 F C -0.780 175.031 175.800 0.019 0.000 1.069 152 F CA -1.416 56.603 58.000 0.033 0.000 0.931 152 F CB 1.455 40.465 39.000 0.017 0.000 1.260 152 F HN 0.510 nan 8.300 nan 0.000 0.465 153 Y N 1.777 122.080 120.300 0.005 0.000 2.345 153 Y HA 0.722 5.272 4.550 0.000 0.000 0.331 153 Y C -0.913 174.884 175.900 -0.172 0.000 0.959 153 Y CA -1.343 56.567 58.100 -0.316 0.000 1.204 153 Y CB 1.248 39.472 38.460 -0.392 0.000 1.135 153 Y HN 0.657 nan 8.280 nan 0.000 0.477 154 A N 9.024 131.514 122.820 -0.550 0.000 2.984 154 A HA 0.494 4.814 4.320 0.000 0.000 0.320 154 A C -2.866 174.433 177.584 -0.476 0.000 1.142 154 A CA -1.243 50.545 52.037 -0.415 0.000 0.772 154 A CB -0.027 18.858 19.000 -0.193 0.000 1.195 154 A HN 0.532 nan 8.150 nan 0.000 0.459 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 62.851 63.100 -0.414 0.000 0.800 155 P CB 0.000 31.438 31.700 -0.437 0.000 0.726