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 1v4l_1_C DATA FIRST_RESID 1 DATA SEQUENCE DFDcIPGWSA YDRYcYQAFS EPKNWEDAES FcEEGVKTSH LVSIESSGEG DATA SEQUENCE DFVAQLVAEK IKTSFQYVWI GLRIQNKEQQ CRSEWSDASS VNYENLYKQS DATA SEQUENCE SKKcYALKKG TELRTWFNVY cGRENPFVcK YTPEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.419 176.300 0.198 0.000 2.045 1 D CA 0.000 54.042 54.000 0.069 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 2 F N -1.944 117.988 119.950 -0.029 0.000 2.770 2 F HA 0.675 5.202 4.527 0.000 0.000 0.313 2 F C -1.926 173.874 175.800 -0.000 0.000 1.154 2 F CA -0.985 57.002 58.000 -0.022 0.000 0.923 2 F CB 1.258 40.233 39.000 -0.042 0.000 1.301 2 F HN -0.017 nan 8.300 nan 0.000 0.449 3 D N 1.188 121.694 120.400 0.177 0.000 2.198 3 D HA 0.541 5.181 4.640 -0.000 0.000 0.247 3 D C -1.081 175.359 176.300 0.232 0.000 1.010 3 D CA -0.074 53.985 54.000 0.099 0.000 0.880 3 D CB 2.074 42.925 40.800 0.085 0.000 1.209 3 D HN 0.834 nan 8.370 nan 0.000 0.451 4 c N 1.566 120.280 118.600 0.190 0.000 2.667 4 c HA 0.430 5.000 4.570 -0.000 0.000 0.323 4 c C -0.150 174.080 174.090 0.235 0.000 1.214 4 c CA -0.798 55.686 56.329 0.258 0.000 1.721 4 c CB 0.975 43.673 42.510 0.314 0.000 2.275 4 c HN 0.474 nan 8.230 nan 0.000 0.491 5 I N 3.939 124.638 120.570 0.216 0.000 2.906 5 I HA 0.040 4.210 4.170 -0.000 0.000 0.302 5 I C -1.827 174.518 176.117 0.379 0.000 1.220 5 I CA -1.313 60.105 61.300 0.196 0.000 1.441 5 I CB -0.344 37.659 38.000 0.005 0.000 1.336 5 I HN 0.408 nan 8.210 nan 0.000 0.565 6 P HA 0.081 nan 4.420 nan 0.000 0.260 6 P C 0.812 178.308 177.300 0.327 0.000 1.172 6 P CA 0.977 64.231 63.100 0.256 0.000 0.760 6 P CB 0.460 32.262 31.700 0.170 0.000 0.773 7 G N 1.052 109.992 108.800 0.232 0.000 2.218 7 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 7 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 7 G C -0.708 174.181 174.900 -0.018 0.000 0.994 7 G CA -0.767 44.379 45.100 0.076 0.000 0.637 7 G HN 0.373 nan 8.290 nan 0.000 0.505 8 W N 2.113 123.497 121.300 0.139 0.000 2.429 8 W HA 0.735 5.395 4.660 -0.000 0.000 0.314 8 W C 0.313 176.953 176.519 0.201 0.000 1.062 8 W CA -0.575 56.886 57.345 0.194 0.000 1.211 8 W CB 1.634 31.271 29.460 0.295 0.000 1.305 8 W HN 0.129 nan 8.180 nan 0.000 0.476 9 S N 2.055 118.020 115.700 0.442 0.000 2.554 9 S HA 0.726 5.196 4.470 -0.000 0.000 0.278 9 S C -0.060 174.845 174.600 0.508 0.000 1.242 9 S CA -0.781 57.676 58.200 0.429 0.000 1.051 9 S CB 1.145 64.616 63.200 0.452 0.000 0.986 9 S HN 0.514 nan 8.310 nan 0.000 0.502 10 A N 2.625 125.630 122.820 0.309 0.000 2.276 10 A HA 0.661 4.981 4.320 -0.000 0.000 0.316 10 A C -1.149 176.477 177.584 0.070 0.000 1.229 10 A CA -0.477 51.681 52.037 0.202 0.000 0.851 10 A CB 0.227 19.163 19.000 -0.107 0.000 1.165 10 A HN 0.819 nan 8.150 nan 0.000 0.513 11 Y N 2.554 122.777 120.300 -0.128 0.000 2.315 11 Y HA 0.461 5.011 4.550 -0.000 0.000 0.324 11 Y C 0.094 175.961 175.900 -0.056 0.000 1.062 11 Y CA 0.022 57.877 58.100 -0.407 0.000 1.159 11 Y CB 1.143 38.693 38.460 -1.518 0.000 1.145 11 Y HN 1.103 nan 8.280 nan 0.000 0.442 12 D N 2.843 122.833 120.400 -0.685 0.000 4.486 12 D HA -0.300 4.340 4.640 -0.000 0.000 0.134 12 D C 0.838 177.045 176.300 -0.154 0.000 0.739 12 D CA 2.830 56.515 54.000 -0.525 0.000 1.119 12 D CB -0.711 39.684 40.800 -0.676 0.000 0.594 12 D HN 0.787 nan 8.370 nan 0.000 0.569 13 R N -0.090 120.194 120.500 -0.359 0.000 2.476 13 R HA 0.297 4.637 4.340 -0.000 0.000 0.276 13 R C 0.029 175.911 176.300 -0.696 0.000 0.941 13 R CA -0.306 55.472 56.100 -0.536 0.000 1.088 13 R CB 0.249 30.132 30.300 -0.695 0.000 1.216 13 R HN 0.337 nan 8.270 nan 0.000 0.533 14 Y N -0.158 120.084 120.300 -0.097 0.000 2.631 14 Y HA 0.561 5.111 4.550 -0.000 0.000 0.328 14 Y C -0.060 175.715 175.900 -0.208 0.000 1.118 14 Y CA -1.501 56.416 58.100 -0.304 0.000 1.206 14 Y CB 1.282 39.477 38.460 -0.442 0.000 1.337 14 Y HN -0.111 nan 8.280 nan 0.000 0.515 15 c N 1.394 119.777 118.600 -0.362 0.000 2.364 15 c HA 0.631 5.201 4.570 -0.000 0.000 0.324 15 c C -1.034 173.127 174.090 0.118 0.000 1.234 15 c CA -1.195 55.091 56.329 -0.072 0.000 1.417 15 c CB -0.859 41.470 42.510 -0.301 0.000 2.101 15 c HN 0.583 nan 8.230 nan 0.000 0.466 16 Y N 1.192 121.801 120.300 0.516 0.000 2.596 16 Y HA 0.791 5.341 4.550 -0.000 0.000 0.326 16 Y C 0.201 176.294 175.900 0.321 0.000 1.167 16 Y CA -1.043 57.373 58.100 0.527 0.000 1.246 16 Y CB 0.811 39.588 38.460 0.529 0.000 1.347 16 Y HN 0.680 nan 8.280 nan 0.000 0.515 17 Q N 0.522 120.382 119.800 0.100 0.000 2.541 17 Q HA 0.694 5.034 4.340 -0.000 0.000 0.259 17 Q C -2.158 173.552 176.000 -0.482 0.000 0.974 17 Q CA -0.537 54.981 55.803 -0.475 0.000 0.955 17 Q CB 1.549 29.444 28.738 -1.406 0.000 1.517 17 Q HN 0.930 nan 8.270 nan 0.000 0.412 18 A N 2.826 125.314 122.820 -0.554 0.000 2.306 18 A HA 0.885 5.205 4.320 -0.000 0.000 0.330 18 A C -1.438 175.658 177.584 -0.813 0.000 1.146 18 A CA -0.375 51.384 52.037 -0.463 0.000 0.827 18 A CB 0.660 19.480 19.000 -0.300 0.000 1.178 18 A HN 0.540 nan 8.150 nan 0.000 0.490 19 F N 0.812 120.479 119.950 -0.472 0.000 2.539 19 F HA 0.312 4.839 4.527 -0.000 0.000 0.328 19 F C 1.240 176.743 175.800 -0.494 0.000 1.148 19 F CA -0.231 57.466 58.000 -0.506 0.000 0.940 19 F CB 2.390 40.974 39.000 -0.694 0.000 1.194 19 F HN 0.517 nan 8.300 nan 0.000 0.438 20 S N 0.638 116.282 115.700 -0.094 0.000 2.453 20 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 20 S C 0.299 174.901 174.600 0.003 0.000 1.005 20 S CA 0.524 58.698 58.200 -0.043 0.000 0.949 20 S CB -0.391 62.806 63.200 -0.004 0.000 0.774 20 S HN 0.542 nan 8.310 nan 0.000 0.510 21 E N 3.003 123.221 120.200 0.029 0.000 2.159 21 E HA 0.164 4.514 4.350 -0.000 0.000 0.272 21 E C -2.261 174.414 176.600 0.126 0.000 1.138 21 E CA -1.874 54.566 56.400 0.067 0.000 0.915 21 E CB -0.217 29.520 29.700 0.061 0.000 1.028 21 E HN 0.255 nan 8.360 nan 0.000 0.423 22 P HA -0.002 nan 4.420 nan 0.000 0.267 22 P C -0.639 176.817 177.300 0.259 0.000 1.201 22 P CA 0.018 63.239 63.100 0.201 0.000 0.775 22 P CB 0.720 32.507 31.700 0.146 0.000 0.854 23 K N 0.936 121.552 120.400 0.359 0.000 2.610 23 K HA 0.145 4.465 4.320 -0.000 0.000 0.267 23 K C -0.245 176.593 176.600 0.396 0.000 0.943 23 K CA -0.787 55.679 56.287 0.299 0.000 0.862 23 K CB 1.107 33.774 32.500 0.277 0.000 1.376 23 K HN 0.472 nan 8.250 nan 0.000 0.412 24 N N -0.179 118.678 118.700 0.262 0.000 2.285 24 N HA 0.063 4.803 4.740 -0.000 0.000 0.262 24 N C 0.804 176.204 175.510 -0.184 0.000 1.299 24 N CA -0.332 52.908 53.050 0.317 0.000 0.930 24 N CB 0.204 38.767 38.487 0.125 0.000 1.157 24 N HN 0.617 nan 8.380 nan 0.000 0.532 25 W N 0.430 121.175 121.300 -0.926 0.000 2.260 25 W HA -0.238 4.422 4.660 -0.000 0.000 0.326 25 W C 2.381 178.552 176.519 -0.580 0.000 1.229 25 W CA 2.699 59.336 57.345 -1.179 0.000 1.190 25 W CB -0.383 28.326 29.460 -1.251 0.000 1.177 25 W HN 0.756 nan 8.180 nan 0.000 0.457 26 E N -0.398 119.770 120.200 -0.053 0.000 2.171 26 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 26 E C 1.445 177.924 176.600 -0.202 0.000 0.997 26 E CA 2.040 58.400 56.400 -0.066 0.000 0.810 26 E CB -1.083 28.633 29.700 0.028 0.000 0.738 26 E HN 0.365 nan 8.360 nan 0.000 0.467 27 D N 1.007 121.292 120.400 -0.192 0.000 2.234 27 D HA 0.074 4.714 4.640 -0.000 0.000 0.205 27 D C 1.880 178.033 176.300 -0.245 0.000 0.962 27 D CA 1.446 55.353 54.000 -0.156 0.000 0.855 27 D CB -0.047 40.710 40.800 -0.073 0.000 0.951 27 D HN 0.349 nan 8.370 nan 0.000 0.500 28 A N 1.011 123.561 122.820 -0.450 0.000 1.872 28 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 28 A C 2.130 179.184 177.584 -0.883 0.000 1.187 28 A CA 1.501 53.022 52.037 -0.860 0.000 0.614 28 A CB -0.398 17.944 19.000 -1.096 0.000 0.826 28 A HN 0.079 nan 8.150 nan 0.000 0.442 29 E N 0.366 120.061 120.200 -0.842 0.000 2.058 29 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 29 E C 2.196 178.529 176.600 -0.445 0.000 0.997 29 E CA 1.844 57.813 56.400 -0.719 0.000 0.801 29 E CB -0.565 28.629 29.700 -0.843 0.000 0.746 29 E HN 0.413 nan 8.360 nan 0.000 0.450 30 S N -1.023 114.483 115.700 -0.322 0.000 2.345 30 S HA -0.097 4.373 4.470 -0.000 0.000 0.220 30 S C 1.722 176.240 174.600 -0.137 0.000 1.031 30 S CA 1.072 59.157 58.200 -0.192 0.000 0.996 30 S CB -0.724 62.404 63.200 -0.121 0.000 0.882 30 S HN 0.514 nan 8.310 nan 0.000 0.445 31 F N 1.566 121.343 119.950 -0.288 0.000 2.015 31 F HA -0.275 4.252 4.527 -0.000 0.000 0.297 31 F C 2.798 178.448 175.800 -0.251 0.000 1.141 31 F CA 1.897 59.746 58.000 -0.252 0.000 1.192 31 F CB -0.885 37.946 39.000 -0.281 0.000 0.957 31 F HN 0.404 nan 8.300 nan 0.000 0.491 32 c N 1.254 119.343 118.600 -0.851 0.000 2.401 32 c HA -0.207 4.363 4.570 -0.000 0.000 0.286 32 c C 2.593 176.438 174.090 -0.408 0.000 1.332 32 c CA 1.898 57.725 56.329 -0.837 0.000 1.795 32 c CB -1.808 40.303 42.510 -0.665 0.000 1.922 32 c HN 0.786 nan 8.230 nan 0.000 0.520 33 E N -0.297 119.698 120.200 -0.342 0.000 2.318 33 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 33 E C 2.022 178.496 176.600 -0.211 0.000 0.998 33 E CA 0.536 56.754 56.400 -0.304 0.000 0.859 33 E CB -0.047 29.467 29.700 -0.309 0.000 0.812 33 E HN 0.747 nan 8.360 nan 0.000 0.492 34 E N -0.101 120.018 120.200 -0.134 0.000 2.371 34 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 34 E C 1.406 177.976 176.600 -0.050 0.000 1.012 34 E CA 0.259 56.619 56.400 -0.067 0.000 0.860 34 E CB 0.278 29.978 29.700 0.001 0.000 0.811 34 E HN 0.249 nan 8.360 nan 0.000 0.502 35 G N 1.245 110.006 108.800 -0.065 0.000 2.474 35 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.157 35 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.157 35 G C 1.229 176.067 174.900 -0.104 0.000 1.720 35 G CA 0.335 45.424 45.100 -0.018 0.000 0.931 35 G HN 0.114 nan 8.290 nan 0.000 0.376 36 V N 1.170 120.956 119.914 -0.214 0.000 3.488 36 V HA -0.034 4.086 4.120 -0.000 0.000 0.273 36 V C 1.785 177.694 176.094 -0.309 0.000 1.209 36 V CA 1.635 63.693 62.300 -0.404 0.000 1.179 36 V CB -0.839 30.404 31.823 -0.966 0.000 0.842 36 V HN 0.612 nan 8.190 nan 0.000 0.515 37 K N -1.489 118.778 120.400 -0.223 0.000 6.581 37 K HA -0.332 3.988 4.320 -0.000 0.000 0.456 37 K C 1.367 177.844 176.600 -0.205 0.000 0.402 37 K CA 2.479 58.648 56.287 -0.196 0.000 1.893 37 K CB -2.296 30.118 32.500 -0.144 0.000 0.843 37 K HN 0.562 nan 8.250 nan 0.000 0.751 38 T N 2.205 116.658 114.554 -0.168 0.000 3.228 38 T HA 0.002 4.352 4.350 -0.000 0.000 0.261 38 T C 0.915 175.629 174.700 0.024 0.000 1.171 38 T CA 0.861 62.931 62.100 -0.050 0.000 1.056 38 T CB -0.315 68.546 68.868 -0.011 0.000 0.938 38 T HN 0.527 nan 8.240 nan 0.000 0.539 39 S N 0.637 116.272 115.700 -0.108 0.000 2.681 39 S HA 0.758 5.228 4.470 -0.000 0.000 0.299 39 S C -0.858 173.562 174.600 -0.300 0.000 1.113 39 S CA -0.938 57.258 58.200 -0.006 0.000 1.013 39 S CB 1.659 64.897 63.200 0.063 0.000 1.076 39 S HN 0.428 nan 8.310 nan 0.000 0.534 40 H N -1.156 117.896 119.070 -0.030 0.000 2.918 40 H HA 0.462 5.018 4.556 -0.000 0.000 0.303 40 H C -0.760 174.510 175.328 -0.097 0.000 1.380 40 H CA -0.929 55.056 56.048 -0.106 0.000 1.134 40 H CB 0.239 29.940 29.762 -0.100 0.000 1.842 40 H HN 0.569 nan 8.280 nan 0.000 0.533 41 L N 1.567 122.763 121.223 -0.046 0.000 2.499 41 L HA 0.110 4.450 4.340 -0.000 0.000 0.281 41 L C 0.252 177.144 176.870 0.036 0.000 1.234 41 L CA -0.504 54.289 54.840 -0.078 0.000 0.839 41 L CB 0.280 42.176 42.059 -0.271 0.000 1.104 41 L HN 0.427 nan 8.230 nan 0.000 0.500 42 V N 0.324 120.298 119.914 0.101 0.000 2.901 42 V HA 0.152 4.272 4.120 -0.000 0.000 0.307 42 V C 0.362 176.476 176.094 0.032 0.000 1.084 42 V CA -0.349 62.020 62.300 0.116 0.000 1.184 42 V CB 1.139 33.104 31.823 0.236 0.000 0.941 42 V HN 0.748 nan 8.190 nan 0.000 0.493 43 S N 4.360 120.054 115.700 -0.009 0.000 2.519 43 S HA 0.684 5.154 4.470 -0.000 0.000 0.309 43 S C -0.773 173.824 174.600 -0.005 0.000 1.100 43 S CA -0.825 57.328 58.200 -0.078 0.000 1.059 43 S CB 0.884 64.001 63.200 -0.138 0.000 1.008 43 S HN 0.645 nan 8.310 nan 0.000 0.478 44 I N 4.582 125.138 120.570 -0.022 0.000 2.315 44 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 44 I C 0.727 176.947 176.117 0.171 0.000 1.006 44 I CA -0.032 61.355 61.300 0.146 0.000 1.265 44 I CB 1.083 39.254 38.000 0.286 0.000 1.387 44 I HN 0.829 nan 8.210 nan 0.000 0.475 45 E N 3.726 124.045 120.200 0.199 0.000 2.583 45 E HA 0.164 4.514 4.350 -0.000 0.000 0.213 45 E C -0.263 176.455 176.600 0.196 0.000 0.989 45 E CA -0.095 56.413 56.400 0.180 0.000 0.991 45 E CB 0.682 30.477 29.700 0.158 0.000 1.040 45 E HN 0.730 nan 8.360 nan 0.000 0.481 46 S N -1.195 114.639 115.700 0.223 0.000 2.633 46 S HA 0.071 4.541 4.470 -0.000 0.000 0.271 46 S C 0.734 175.443 174.600 0.181 0.000 1.112 46 S CA -0.269 58.042 58.200 0.185 0.000 0.828 46 S CB 0.967 64.277 63.200 0.182 0.000 1.086 46 S HN 0.020 nan 8.310 nan 0.000 0.461 47 S N 1.027 116.804 115.700 0.129 0.000 2.368 47 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 47 S C 2.085 176.746 174.600 0.102 0.000 1.030 47 S CA 1.627 59.886 58.200 0.099 0.000 0.999 47 S CB -1.590 61.645 63.200 0.057 0.000 0.844 47 S HN 1.633 nan 8.310 nan 0.000 0.459 48 G N 1.261 110.138 108.800 0.128 0.000 2.469 48 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.219 48 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.219 48 G C 1.411 176.345 174.900 0.056 0.000 1.150 48 G CA 1.020 46.205 45.100 0.141 0.000 0.763 48 G HN 0.682 nan 8.290 nan 0.000 0.561 49 E N 0.152 120.456 120.200 0.173 0.000 2.046 49 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 49 E C 2.757 179.376 176.600 0.031 0.000 0.982 49 E CA 0.770 57.225 56.400 0.092 0.000 0.800 49 E CB -0.507 29.418 29.700 0.375 0.000 0.756 49 E HN 0.317 nan 8.360 nan 0.000 0.449 50 G N 0.907 109.790 108.800 0.138 0.000 2.485 50 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.221 50 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.221 50 G C 1.081 176.026 174.900 0.075 0.000 1.115 50 G CA 1.187 46.388 45.100 0.169 0.000 0.751 50 G HN 0.258 nan 8.290 nan 0.000 0.567 51 D N -0.018 120.389 120.400 0.011 0.000 2.077 51 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 51 D C 1.959 178.199 176.300 -0.101 0.000 0.986 51 D CA 0.588 54.569 54.000 -0.032 0.000 0.829 51 D CB -0.636 40.145 40.800 -0.031 0.000 0.983 51 D HN 0.282 nan 8.370 nan 0.000 0.453 52 F N 1.985 121.706 119.950 -0.381 0.000 2.043 52 F HA -0.309 4.218 4.527 -0.000 0.000 0.297 52 F C 2.221 177.822 175.800 -0.330 0.000 1.118 52 F CA 1.492 59.203 58.000 -0.482 0.000 1.202 52 F CB -0.536 37.852 39.000 -1.020 0.000 0.965 52 F HN -0.189 nan 8.300 nan 0.000 0.482 53 V N 1.063 120.879 119.914 -0.163 0.000 2.278 53 V HA -0.417 3.703 4.120 -0.000 0.000 0.251 53 V C 2.767 178.730 176.094 -0.219 0.000 1.062 53 V CA 2.059 64.264 62.300 -0.160 0.000 1.038 53 V CB -1.895 29.974 31.823 0.076 0.000 0.646 53 V HN 0.631 nan 8.190 nan 0.000 0.447 54 A N -0.597 122.144 122.820 -0.131 0.000 1.834 54 A HA -0.345 3.975 4.320 -0.000 0.000 0.216 54 A C 2.126 179.609 177.584 -0.170 0.000 1.203 54 A CA 2.362 54.345 52.037 -0.089 0.000 0.621 54 A CB -0.822 18.160 19.000 -0.030 0.000 0.841 54 A HN 0.625 nan 8.150 nan 0.000 0.446 55 Q N -1.053 118.615 119.800 -0.221 0.000 2.124 55 Q HA -0.304 4.036 4.340 -0.000 0.000 0.215 55 Q C 2.072 177.898 176.000 -0.290 0.000 1.015 55 Q CA 1.903 57.562 55.803 -0.239 0.000 0.890 55 Q CB -0.653 27.916 28.738 -0.282 0.000 0.966 55 Q HN 0.576 nan 8.270 nan 0.000 0.412 56 L N 0.344 121.275 121.223 -0.486 0.000 1.990 56 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 56 L C 2.231 178.957 176.870 -0.240 0.000 1.072 56 L CA 1.664 56.247 54.840 -0.429 0.000 0.755 56 L CB -0.563 41.148 42.059 -0.580 0.000 0.889 56 L HN 0.070 nan 8.230 nan 0.000 0.432 57 V N -0.104 119.690 119.914 -0.200 0.000 2.490 57 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 57 V C 2.674 178.747 176.094 -0.034 0.000 1.061 57 V CA 1.539 63.758 62.300 -0.135 0.000 1.064 57 V CB -1.274 30.460 31.823 -0.149 0.000 0.670 57 V HN 0.629 nan 8.190 nan 0.000 0.461 58 A N -0.796 121.996 122.820 -0.046 0.000 2.066 58 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 58 A C 2.253 179.820 177.584 -0.028 0.000 1.157 58 A CA 1.735 53.769 52.037 -0.005 0.000 0.670 58 A CB -0.151 18.829 19.000 -0.032 0.000 0.804 58 A HN 0.668 nan 8.150 nan 0.000 0.453 59 E N -0.902 119.255 120.200 -0.071 0.000 2.192 59 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 59 E C 1.254 177.812 176.600 -0.069 0.000 0.922 59 E CA -0.020 56.337 56.400 -0.071 0.000 0.924 59 E CB 0.090 29.734 29.700 -0.094 0.000 0.911 59 E HN 0.183 nan 8.360 nan 0.000 0.478 60 K N 0.535 120.873 120.400 -0.103 0.000 2.504 60 K HA 0.104 4.424 4.320 -0.000 0.000 0.195 60 K C 0.426 176.969 176.600 -0.094 0.000 1.036 60 K CA 0.516 56.732 56.287 -0.117 0.000 0.984 60 K CB 0.372 32.765 32.500 -0.179 0.000 0.788 60 K HN 0.315 nan 8.250 nan 0.000 0.488 61 I N 1.378 121.926 120.570 -0.037 0.000 2.697 61 I HA 0.147 4.317 4.170 -0.000 0.000 0.279 61 I C 0.405 176.597 176.117 0.125 0.000 1.171 61 I CA -0.210 61.116 61.300 0.044 0.000 1.135 61 I CB 0.892 38.929 38.000 0.062 0.000 1.445 61 I HN -0.196 nan 8.210 nan 0.000 0.541 62 K N 1.458 121.881 120.400 0.039 0.000 2.444 62 K HA 0.117 4.437 4.320 -0.000 0.000 0.193 62 K C 0.894 177.485 176.600 -0.015 0.000 1.024 62 K CA 0.188 56.477 56.287 0.004 0.000 1.077 62 K CB 0.158 32.646 32.500 -0.020 0.000 0.833 62 K HN 0.481 nan 8.250 nan 0.000 0.517 63 T N -0.048 114.524 114.554 0.031 0.000 3.092 63 T HA -0.006 4.344 4.350 -0.000 0.000 0.374 63 T C 0.348 174.996 174.700 -0.086 0.000 1.190 63 T CA -0.260 61.846 62.100 0.008 0.000 1.021 63 T CB 0.587 69.495 68.868 0.066 0.000 1.556 63 T HN -0.071 nan 8.240 nan 0.000 0.540 64 S N 0.695 116.343 115.700 -0.086 0.000 2.552 64 S HA 0.664 5.134 4.470 -0.000 0.000 0.314 64 S C -1.355 173.159 174.600 -0.143 0.000 1.099 64 S CA -0.958 57.101 58.200 -0.234 0.000 1.070 64 S CB -0.394 62.713 63.200 -0.155 0.000 0.998 64 S HN 0.495 nan 8.310 nan 0.000 0.474 65 F N 2.765 122.660 119.950 -0.091 0.000 2.662 65 F HA 0.686 5.213 4.527 0.000 0.000 0.312 65 F C 0.220 175.907 175.800 -0.187 0.000 1.113 65 F CA -1.081 56.852 58.000 -0.112 0.000 0.951 65 F CB 0.927 39.873 39.000 -0.090 0.000 1.344 65 F HN 0.326 nan 8.300 nan 0.000 0.462 66 Q N -0.256 119.571 119.800 0.045 0.000 2.423 66 Q HA 0.347 4.687 4.340 -0.000 0.000 0.231 66 Q C -1.255 174.428 176.000 -0.528 0.000 0.894 66 Q CA 0.662 56.261 55.803 -0.339 0.000 0.938 66 Q CB 0.566 28.983 28.738 -0.534 0.000 1.079 66 Q HN 0.631 nan 8.270 nan 0.000 0.552 67 Y N -1.030 119.299 120.300 0.047 0.000 2.504 67 Y HA 0.585 5.136 4.550 0.000 0.000 0.344 67 Y C -0.891 174.841 175.900 -0.280 0.000 1.023 67 Y CA -1.657 56.360 58.100 -0.138 0.000 1.020 67 Y CB 1.880 40.150 38.460 -0.318 0.000 1.282 67 Y HN -0.366 nan 8.280 nan 0.000 0.454 68 V N 2.229 122.083 119.914 -0.100 0.000 2.357 68 V HA 0.225 4.345 4.120 -0.000 0.000 0.284 68 V C -0.692 175.465 176.094 0.105 0.000 1.018 68 V CA -1.221 60.982 62.300 -0.161 0.000 0.841 68 V CB 0.515 32.160 31.823 -0.296 0.000 0.991 68 V HN 0.751 nan 8.190 nan 0.000 0.437 69 W N 4.762 126.172 121.300 0.184 0.000 2.223 69 W HA 0.362 5.022 4.660 0.000 0.000 0.334 69 W C 0.090 176.722 176.519 0.189 0.000 1.334 69 W CA -0.029 57.452 57.345 0.226 0.000 1.246 69 W CB 0.536 30.105 29.460 0.182 0.000 1.184 69 W HN 0.365 nan 8.180 nan 0.000 0.563 70 I N 1.891 122.810 120.570 0.580 0.000 2.797 70 I HA 0.398 4.568 4.170 -0.000 0.000 0.307 70 I C 1.121 177.459 176.117 0.368 0.000 1.033 70 I CA -0.836 60.658 61.300 0.322 0.000 1.071 70 I CB 2.036 40.135 38.000 0.165 0.000 1.255 70 I HN 0.476 nan 8.210 nan 0.000 0.445 71 G N 5.023 113.931 108.800 0.179 0.000 3.295 71 G HA2 0.208 4.168 3.960 -0.000 0.000 0.231 71 G HA3 0.208 4.168 3.960 -0.000 0.000 0.231 71 G C -0.303 174.802 174.900 0.341 0.000 1.277 71 G CA 0.109 45.356 45.100 0.245 0.000 1.013 71 G HN 0.370 nan 8.290 nan 0.000 0.509 72 L N 0.305 121.683 121.223 0.259 0.000 2.294 72 L HA 0.648 4.988 4.340 -0.000 0.000 0.283 72 L C -0.056 176.796 176.870 -0.031 0.000 1.015 72 L CA -1.067 53.781 54.840 0.013 0.000 0.831 72 L CB 1.123 43.024 42.059 -0.263 0.000 1.217 72 L HN 0.083 nan 8.230 nan 0.000 0.420 73 R N 4.458 124.831 120.500 -0.211 0.000 2.832 73 R HA 0.630 4.970 4.340 -0.000 0.000 0.271 73 R C -0.964 175.239 176.300 -0.162 0.000 0.996 73 R CA -0.871 55.010 56.100 -0.366 0.000 0.977 73 R CB 1.361 31.140 30.300 -0.867 0.000 1.168 73 R HN 0.711 nan 8.270 nan 0.000 0.482 74 I N 3.481 123.996 120.570 -0.091 0.000 2.395 74 I HA 0.025 4.195 4.170 -0.000 0.000 0.289 74 I C 0.913 176.977 176.117 -0.089 0.000 1.023 74 I CA -0.275 61.007 61.300 -0.030 0.000 1.350 74 I CB 1.860 39.879 38.000 0.032 0.000 1.409 74 I HN 0.629 nan 8.210 nan 0.000 0.507 75 Q N 3.357 123.118 119.800 -0.066 0.000 2.354 75 Q HA 0.076 4.415 4.340 -0.000 0.000 0.203 75 Q C 0.112 176.082 176.000 -0.050 0.000 0.933 75 Q CA 0.306 56.070 55.803 -0.065 0.000 0.901 75 Q CB -0.303 28.404 28.738 -0.051 0.000 1.007 75 Q HN 0.589 nan 8.270 nan 0.000 0.495 76 N N 1.566 120.243 118.700 -0.039 0.000 2.345 76 N HA -0.075 4.665 4.740 -0.000 0.000 0.243 76 N C 0.880 176.367 175.510 -0.038 0.000 1.246 76 N CA 0.444 53.474 53.050 -0.034 0.000 0.863 76 N CB 0.489 38.959 38.487 -0.028 0.000 1.096 76 N HN -0.165 nan 8.380 nan 0.000 0.446 77 K N 0.842 121.221 120.400 -0.034 0.000 2.360 77 K HA 0.136 4.456 4.320 -0.000 0.000 0.196 77 K C -0.263 176.317 176.600 -0.035 0.000 1.049 77 K CA 0.279 56.545 56.287 -0.034 0.000 1.049 77 K CB 0.171 32.653 32.500 -0.030 0.000 0.881 77 K HN 0.573 nan 8.250 nan 0.000 0.542 78 E N 0.938 121.117 120.200 -0.036 0.000 2.391 78 E HA 0.075 4.425 4.350 -0.000 0.000 0.255 78 E C 1.205 177.780 176.600 -0.042 0.000 1.187 78 E CA 0.088 56.464 56.400 -0.040 0.000 0.941 78 E CB 0.478 30.153 29.700 -0.042 0.000 1.010 78 E HN -0.023 nan 8.360 nan 0.000 0.458 79 Q N -0.215 119.557 119.800 -0.046 0.000 2.020 79 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 79 Q C 0.280 176.255 176.000 -0.042 0.000 0.982 79 Q CA 1.542 57.319 55.803 -0.043 0.000 0.838 79 Q CB -0.021 28.692 28.738 -0.043 0.000 0.899 79 Q HN 0.526 nan 8.270 nan 0.000 0.423 80 Q N -2.020 117.749 119.800 -0.052 0.000 2.873 80 Q HA 0.383 4.723 4.340 -0.000 0.000 0.297 80 Q C -0.567 175.396 176.000 -0.060 0.000 1.064 80 Q CA -0.727 55.043 55.803 -0.054 0.000 0.816 80 Q CB 0.996 29.695 28.738 -0.065 0.000 1.481 80 Q HN 0.093 nan 8.270 nan 0.000 0.488 81 C N -0.183 119.083 119.300 -0.057 0.000 2.742 81 C HA 0.537 4.997 4.460 -0.000 0.000 0.283 81 C C -0.133 174.815 174.990 -0.071 0.000 1.451 81 C CA -0.384 58.602 59.018 -0.054 0.000 1.785 81 C CB -1.413 26.311 27.740 -0.028 0.000 2.664 81 C HN 0.528 nan 8.230 nan 0.000 0.544 82 R N 1.588 122.020 120.500 -0.115 0.000 2.229 82 R HA 0.330 4.670 4.340 -0.000 0.000 0.332 82 R C 1.243 177.440 176.300 -0.172 0.000 0.989 82 R CA 0.049 56.064 56.100 -0.142 0.000 0.842 82 R CB 0.862 31.044 30.300 -0.197 0.000 1.119 82 R HN 0.426 nan 8.270 nan 0.000 0.456 83 S N 1.880 117.512 115.700 -0.114 0.000 2.478 83 S HA 0.130 4.600 4.470 -0.000 0.000 0.222 83 S C 0.043 174.589 174.600 -0.090 0.000 1.008 83 S CA 0.175 58.321 58.200 -0.090 0.000 0.928 83 S CB 0.078 63.255 63.200 -0.039 0.000 0.781 83 S HN 0.609 nan 8.310 nan 0.000 0.518 84 E N -0.243 119.899 120.200 -0.097 0.000 2.256 84 E HA 0.403 4.753 4.350 -0.000 0.000 0.267 84 E C -1.514 175.045 176.600 -0.069 0.000 0.892 84 E CA -0.905 55.482 56.400 -0.023 0.000 0.775 84 E CB 1.060 30.781 29.700 0.036 0.000 1.207 84 E HN 0.371 nan 8.360 nan 0.000 0.420 85 W N 0.669 121.980 121.300 0.019 0.000 2.332 85 W HA 0.069 4.729 4.660 -0.000 0.000 0.351 85 W C 1.865 178.392 176.519 0.013 0.000 1.195 85 W CA -0.210 57.145 57.345 0.017 0.000 1.334 85 W CB 0.797 30.267 29.460 0.016 0.000 1.206 85 W HN 0.618 nan 8.180 nan 0.000 0.637 86 S N -0.173 115.696 115.700 0.281 0.000 2.420 86 S HA -0.298 4.172 4.470 -0.000 0.000 0.237 86 S C 1.094 175.775 174.600 0.135 0.000 1.023 86 S CA 1.858 60.153 58.200 0.159 0.000 0.991 86 S CB -0.545 62.737 63.200 0.137 0.000 0.792 86 S HN 0.627 nan 8.310 nan 0.000 0.488 87 D N 0.652 121.150 120.400 0.163 0.000 2.319 87 D HA 0.397 5.037 4.640 -0.000 0.000 0.230 87 D C 1.175 177.533 176.300 0.097 0.000 1.094 87 D CA 0.539 54.595 54.000 0.093 0.000 0.856 87 D CB -0.143 40.678 40.800 0.035 0.000 0.915 87 D HN 0.699 nan 8.370 nan 0.000 0.517 88 A N -0.238 122.660 122.820 0.130 0.000 4.030 88 A HA -0.250 4.070 4.320 -0.000 0.000 0.261 88 A C 1.135 178.798 177.584 0.132 0.000 0.920 88 A CA 1.256 53.358 52.037 0.108 0.000 1.304 88 A CB -2.564 16.476 19.000 0.066 0.000 1.035 88 A HN 0.914 nan 8.150 nan 0.000 0.829 89 S N 0.622 116.420 115.700 0.164 0.000 2.589 89 S HA 0.582 5.052 4.470 -0.000 0.000 0.265 89 S C 0.422 175.201 174.600 0.298 0.000 1.342 89 S CA 0.389 58.693 58.200 0.172 0.000 1.005 89 S CB 0.966 64.221 63.200 0.092 0.000 0.909 89 S HN 1.180 nan 8.310 nan 0.000 0.555 90 S N 0.179 116.019 115.700 0.234 0.000 2.593 90 S HA 0.275 4.745 4.470 -0.000 0.000 0.269 90 S C -0.090 174.725 174.600 0.359 0.000 1.334 90 S CA -0.749 57.584 58.200 0.221 0.000 1.015 90 S CB 0.762 64.043 63.200 0.135 0.000 0.912 90 S HN 0.619 nan 8.310 nan 0.000 0.541 91 V N 4.276 124.295 119.914 0.175 0.000 2.154 91 V HA 0.115 4.235 4.120 -0.000 0.000 0.265 91 V C 1.206 177.396 176.094 0.160 0.000 1.293 91 V CA -0.499 61.887 62.300 0.142 0.000 1.205 91 V CB -0.489 31.171 31.823 -0.271 0.000 1.306 91 V HN 0.866 nan 8.190 nan 0.000 0.479 92 N N 1.791 120.638 118.700 0.244 0.000 2.300 92 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 92 N C 0.435 176.067 175.510 0.202 0.000 1.016 92 N CA 0.622 53.778 53.050 0.176 0.000 0.876 92 N CB 0.154 38.741 38.487 0.167 0.000 0.979 92 N HN 0.506 nan 8.380 nan 0.000 0.432 93 Y N 1.300 121.701 120.300 0.168 0.000 2.341 93 Y HA 0.463 5.013 4.550 -0.000 0.000 0.337 93 Y C -0.404 175.591 175.900 0.158 0.000 1.014 93 Y CA -1.128 57.061 58.100 0.148 0.000 1.111 93 Y CB 1.055 39.606 38.460 0.151 0.000 1.194 93 Y HN -0.032 nan 8.280 nan 0.000 0.462 94 E N 3.000 123.196 120.200 -0.006 0.000 2.392 94 E HA 0.336 4.686 4.350 -0.000 0.000 0.269 94 E C -1.165 175.403 176.600 -0.053 0.000 0.924 94 E CA -0.991 55.446 56.400 0.060 0.000 0.784 94 E CB 1.934 31.612 29.700 -0.037 0.000 1.292 94 E HN 0.561 nan 8.360 nan 0.000 0.447 95 N N 1.718 120.472 118.700 0.090 0.000 2.704 95 N HA 0.089 4.829 4.740 -0.000 0.000 0.226 95 N C -1.652 173.925 175.510 0.111 0.000 1.368 95 N CA 0.084 53.194 53.050 0.099 0.000 1.385 95 N CB 0.210 38.870 38.487 0.288 0.000 1.500 95 N HN 0.272 nan 8.380 nan 0.000 0.580 96 L N 1.240 122.504 121.223 0.069 0.000 2.453 96 L HA 0.355 4.695 4.340 -0.000 0.000 0.261 96 L C 0.481 177.416 176.870 0.109 0.000 1.179 96 L CA -0.326 54.561 54.840 0.079 0.000 0.813 96 L CB -0.048 42.031 42.059 0.034 0.000 1.110 96 L HN 0.143 nan 8.230 nan 0.000 0.466 97 Y N 1.210 121.487 120.300 -0.038 0.000 2.465 97 Y HA 0.023 4.573 4.550 -0.000 0.000 0.331 97 Y C 1.330 177.161 175.900 -0.115 0.000 1.102 97 Y CA -0.385 57.680 58.100 -0.059 0.000 1.358 97 Y CB 0.627 39.053 38.460 -0.055 0.000 1.213 97 Y HN 0.606 nan 8.280 nan 0.000 0.525 98 K N 2.446 122.615 120.400 -0.384 0.000 2.097 98 K HA -0.281 4.039 4.320 -0.000 0.000 0.214 98 K C 1.486 177.730 176.600 -0.593 0.000 1.052 98 K CA 2.534 58.584 56.287 -0.395 0.000 0.932 98 K CB -0.023 32.251 32.500 -0.376 0.000 0.716 98 K HN 0.848 nan 8.250 nan 0.000 0.455 99 Q N -0.659 118.661 119.800 -0.800 0.000 2.444 99 Q HA 0.061 4.401 4.340 -0.000 0.000 0.206 99 Q C 1.522 177.135 176.000 -0.645 0.000 0.948 99 Q CA 0.851 55.952 55.803 -1.170 0.000 0.946 99 Q CB 0.223 28.556 28.738 -0.676 0.000 1.027 99 Q HN 0.192 nan 8.270 nan 0.000 0.513 100 S N 0.483 116.016 115.700 -0.279 0.000 2.548 100 S HA 0.046 4.516 4.470 -0.000 0.000 0.215 100 S C 0.644 175.196 174.600 -0.081 0.000 0.976 100 S CA -0.252 57.898 58.200 -0.084 0.000 0.908 100 S CB 0.183 63.405 63.200 0.037 0.000 0.781 100 S HN 0.289 nan 8.310 nan 0.000 0.519 101 S N 2.245 117.863 115.700 -0.137 0.000 2.400 101 S HA 0.298 4.768 4.470 -0.000 0.000 0.295 101 S C -0.693 173.925 174.600 0.030 0.000 1.113 101 S CA -0.562 57.608 58.200 -0.050 0.000 1.064 101 S CB -0.113 63.059 63.200 -0.048 0.000 0.990 101 S HN 0.339 nan 8.310 nan 0.000 0.502 102 K N 4.459 124.872 120.400 0.021 0.000 2.299 102 K HA 0.316 4.636 4.320 -0.000 0.000 0.268 102 K C 0.105 176.677 176.600 -0.045 0.000 1.075 102 K CA -0.415 55.891 56.287 0.032 0.000 0.936 102 K CB 1.068 33.556 32.500 -0.020 0.000 1.228 102 K HN 0.447 nan 8.250 nan 0.000 0.454 103 K N 1.116 121.492 120.400 -0.039 0.000 2.438 103 K HA 0.187 4.507 4.320 -0.000 0.000 0.205 103 K C -0.517 175.979 176.600 -0.174 0.000 1.033 103 K CA -0.259 55.970 56.287 -0.096 0.000 1.089 103 K CB 0.582 33.030 32.500 -0.087 0.000 0.857 103 K HN 0.445 nan 8.250 nan 0.000 0.522 104 c N 0.868 119.368 118.600 -0.168 0.000 2.455 104 c HA 0.480 5.050 4.570 -0.000 0.000 0.320 104 c C -0.591 173.568 174.090 0.115 0.000 1.226 104 c CA -1.033 55.185 56.329 -0.184 0.000 1.569 104 c CB 0.073 42.312 42.510 -0.452 0.000 2.200 104 c HN 0.297 nan 8.230 nan 0.000 0.491 105 Y N 1.596 122.015 120.300 0.198 0.000 2.334 105 Y HA 0.647 5.197 4.550 -0.000 0.000 0.328 105 Y C 0.557 176.727 175.900 0.449 0.000 1.130 105 Y CA -0.021 58.257 58.100 0.297 0.000 1.163 105 Y CB 1.149 39.721 38.460 0.186 0.000 1.207 105 Y HN 0.865 nan 8.280 nan 0.000 0.471 106 A N 2.579 125.687 122.820 0.479 0.000 2.594 106 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 106 A C -1.753 176.095 177.584 0.439 0.000 1.105 106 A CA -0.923 51.350 52.037 0.395 0.000 0.694 106 A CB 1.161 20.234 19.000 0.122 0.000 1.291 106 A HN 0.695 nan 8.150 nan 0.000 0.410 107 L N 1.139 122.576 121.223 0.357 0.000 2.326 107 L HA 0.439 4.779 4.340 -0.000 0.000 0.278 107 L C 0.414 177.460 176.870 0.294 0.000 1.092 107 L CA -0.325 54.734 54.840 0.365 0.000 0.810 107 L CB 1.190 43.396 42.059 0.245 0.000 1.153 107 L HN 0.751 nan 8.230 nan 0.000 0.439 108 K N 2.831 123.389 120.400 0.264 0.000 2.185 108 K HA 0.242 4.561 4.320 -0.000 0.000 0.269 108 K C -0.454 176.154 176.600 0.014 0.000 0.987 108 K CA -0.885 55.428 56.287 0.044 0.000 0.865 108 K CB 1.217 33.483 32.500 -0.391 0.000 1.090 108 K HN 0.208 nan 8.250 nan 0.000 0.450 109 K N 2.098 122.496 120.400 -0.005 0.000 2.379 109 K HA 0.192 4.512 4.320 -0.000 0.000 0.284 109 K C 0.529 177.076 176.600 -0.088 0.000 1.044 109 K CA 1.334 57.638 56.287 0.028 0.000 0.974 109 K CB 0.632 33.099 32.500 -0.056 0.000 0.962 109 K HN 0.797 nan 8.250 nan 0.000 0.474 110 G N 1.998 110.770 108.800 -0.046 0.000 2.255 110 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.196 110 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.196 110 G C 0.156 175.050 174.900 -0.010 0.000 0.998 110 G CA 0.159 45.227 45.100 -0.053 0.000 0.656 110 G HN 0.931 nan 8.290 nan 0.000 0.490 111 T N -2.580 111.989 114.554 0.025 0.000 2.905 111 T HA 0.677 5.027 4.350 -0.000 0.000 0.283 111 T C 0.719 175.466 174.700 0.078 0.000 1.031 111 T CA 0.207 62.352 62.100 0.075 0.000 1.002 111 T CB 2.034 70.995 68.868 0.155 0.000 1.200 111 T HN -0.050 nan 8.240 nan 0.000 0.560 112 E N -0.187 120.063 120.200 0.083 0.000 2.515 112 E HA 0.087 4.437 4.350 -0.000 0.000 0.201 112 E C 0.223 176.872 176.600 0.081 0.000 1.071 112 E CA 0.068 56.506 56.400 0.063 0.000 0.880 112 E CB -0.506 29.222 29.700 0.046 0.000 0.828 112 E HN 0.590 nan 8.360 nan 0.000 0.540 113 L N -0.068 121.230 121.223 0.126 0.000 3.717 113 L HA -0.277 4.063 4.340 -0.000 0.000 0.411 113 L C 0.382 177.352 176.870 0.166 0.000 1.233 113 L CA 0.476 55.411 54.840 0.157 0.000 0.917 113 L CB -1.271 40.855 42.059 0.111 0.000 1.902 113 L HN 0.141 nan 8.230 nan 0.000 0.894 114 R N -1.131 119.458 120.500 0.149 0.000 2.590 114 R HA 0.225 4.565 4.340 -0.000 0.000 0.410 114 R C 0.010 176.304 176.300 -0.011 0.000 1.010 114 R CA 0.576 56.737 56.100 0.103 0.000 1.155 114 R CB 1.085 31.412 30.300 0.045 0.000 1.455 114 R HN 0.376 nan 8.270 nan 0.000 0.567 115 T N -2.068 112.527 114.554 0.068 0.000 2.886 115 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 115 T C -0.840 173.978 174.700 0.197 0.000 1.012 115 T CA -0.811 61.218 62.100 -0.119 0.000 0.982 115 T CB 1.482 70.306 68.868 -0.074 0.000 1.018 115 T HN 0.051 nan 8.240 nan 0.000 0.451 116 W N 2.515 123.891 121.300 0.127 0.000 2.338 116 W HA 0.615 5.275 4.660 -0.000 0.000 0.307 116 W C -0.983 175.676 176.519 0.232 0.000 1.167 116 W CA -2.066 55.451 57.345 0.287 0.000 1.208 116 W CB -0.351 29.281 29.460 0.286 0.000 1.228 116 W HN 0.570 nan 8.180 nan 0.000 0.499 117 F N 3.391 123.595 119.950 0.424 0.000 2.492 117 F HA 0.287 4.814 4.527 0.000 0.000 0.327 117 F C 0.780 176.511 175.800 -0.114 0.000 1.079 117 F CA -0.924 57.172 58.000 0.160 0.000 0.967 117 F CB 1.383 40.452 39.000 0.114 0.000 1.169 117 F HN 0.204 nan 8.300 nan 0.000 0.472 118 N N 2.384 120.941 118.700 -0.239 0.000 2.421 118 N HA 0.572 5.312 4.740 -0.000 0.000 0.285 118 N C -1.142 174.215 175.510 -0.255 0.000 1.027 118 N CA -0.483 52.209 53.050 -0.596 0.000 0.918 118 N CB 1.921 39.800 38.487 -1.013 0.000 1.152 118 N HN 0.492 nan 8.380 nan 0.000 0.485 119 V N -1.161 118.639 119.914 -0.190 0.000 3.159 119 V HA 0.474 4.594 4.120 -0.000 0.000 0.308 119 V C -0.296 175.875 176.094 0.129 0.000 1.190 119 V CA -1.398 60.824 62.300 -0.129 0.000 1.037 119 V CB 1.366 32.898 31.823 -0.486 0.000 1.060 119 V HN 0.689 nan 8.190 nan 0.000 0.437 120 Y N 0.505 120.821 120.300 0.026 0.000 2.944 120 Y HA -0.100 4.450 4.550 -0.000 0.000 0.340 120 Y C 1.549 177.624 175.900 0.291 0.000 1.275 120 Y CA 0.442 58.604 58.100 0.103 0.000 1.590 120 Y CB 0.761 39.275 38.460 0.090 0.000 1.218 120 Y HN 0.914 nan 8.280 nan 0.000 0.576 121 c N 4.899 123.552 118.600 0.087 0.000 2.437 121 c HA -0.114 4.456 4.570 -0.000 0.000 0.283 121 c C 2.475 176.382 174.090 -0.304 0.000 1.424 121 c CA 1.194 57.449 56.329 -0.124 0.000 1.782 121 c CB -1.591 40.788 42.510 -0.218 0.000 1.833 121 c HN 1.113 nan 8.230 nan 0.000 0.532 122 G N 0.225 108.372 108.800 -1.089 0.000 2.396 122 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.214 122 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.214 122 G C 0.779 175.575 174.900 -0.174 0.000 1.166 122 G CA -0.256 44.349 45.100 -0.825 0.000 0.793 122 G HN 0.548 nan 8.290 nan 0.000 0.533 123 R N 1.297 121.789 120.500 -0.013 0.000 2.587 123 R HA 0.062 4.402 4.340 -0.000 0.000 0.268 123 R C -0.430 176.049 176.300 0.298 0.000 0.978 123 R CA 0.450 56.661 56.100 0.186 0.000 1.097 123 R CB 0.405 30.810 30.300 0.175 0.000 0.917 123 R HN 0.380 nan 8.270 nan 0.000 0.414 124 E N 2.274 122.605 120.200 0.218 0.000 2.194 124 E HA 0.112 4.461 4.350 -0.000 0.000 0.284 124 E C -0.577 176.139 176.600 0.192 0.000 1.035 124 E CA -0.072 56.479 56.400 0.252 0.000 0.836 124 E CB 0.913 30.718 29.700 0.174 0.000 1.070 124 E HN 0.481 nan 8.360 nan 0.000 0.401 125 N N 3.014 121.853 118.700 0.232 0.000 2.571 125 N HA 0.407 5.147 4.740 -0.000 0.000 0.273 125 N C -2.695 172.938 175.510 0.204 0.000 1.340 125 N CA -1.549 51.524 53.050 0.038 0.000 0.789 125 N CB 2.534 40.738 38.487 -0.472 0.000 1.514 125 N HN 0.247 nan 8.380 nan 0.000 0.499 126 P HA 0.357 nan 4.420 nan 0.000 0.282 126 P C -1.459 175.918 177.300 0.130 0.000 1.287 126 P CA -0.119 62.982 63.100 0.001 0.000 0.792 126 P CB 0.605 32.215 31.700 -0.149 0.000 1.163 127 F N -3.444 116.585 119.950 0.132 0.000 2.693 127 F HA 0.599 5.126 4.527 0.000 0.000 0.309 127 F C -1.577 174.300 175.800 0.129 0.000 1.129 127 F CA -1.437 56.655 58.000 0.153 0.000 0.948 127 F CB 0.448 39.569 39.000 0.202 0.000 1.315 127 F HN -0.036 nan 8.300 nan 0.000 0.447 128 V N 1.350 121.465 119.914 0.335 0.000 2.612 128 V HA 0.600 4.720 4.120 -0.000 0.000 0.301 128 V C -0.473 175.856 176.094 0.391 0.000 1.046 128 V CA -0.695 61.757 62.300 0.252 0.000 0.946 128 V CB 1.496 33.432 31.823 0.189 0.000 1.003 128 V HN 1.123 nan 8.190 nan 0.000 0.459 129 c N 4.770 123.593 118.600 0.371 0.000 2.563 129 c HA 0.764 5.334 4.570 -0.000 0.000 0.314 129 c C -0.509 173.838 174.090 0.428 0.000 1.199 129 c CA -0.698 55.856 56.329 0.376 0.000 1.564 129 c CB 1.047 43.832 42.510 0.459 0.000 2.173 129 c HN 1.043 nan 8.230 nan 0.000 0.485 130 K N 3.925 124.524 120.400 0.332 0.000 2.427 130 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 130 K C -1.758 174.939 176.600 0.162 0.000 0.931 130 K CA -0.417 55.965 56.287 0.159 0.000 0.793 130 K CB 1.817 34.242 32.500 -0.125 0.000 1.211 130 K HN 0.859 nan 8.250 nan 0.000 0.426 131 Y N -1.124 119.138 120.300 -0.064 0.000 2.588 131 Y HA 0.493 5.043 4.550 -0.000 0.000 0.343 131 Y C -1.344 174.500 175.900 -0.092 0.000 1.065 131 Y CA -0.891 57.136 58.100 -0.122 0.000 1.038 131 Y CB 1.941 40.232 38.460 -0.281 0.000 1.297 131 Y HN 0.333 nan 8.280 nan 0.000 0.467 132 T N 5.219 119.839 114.554 0.110 0.000 2.781 132 T HA 0.341 4.691 4.350 -0.000 0.000 0.305 132 T C -2.816 171.920 174.700 0.059 0.000 1.001 132 T CA -1.348 60.775 62.100 0.039 0.000 0.950 132 T CB 0.643 69.578 68.868 0.111 0.000 0.955 132 T HN 0.434 nan 8.240 nan 0.000 0.471 133 P HA 0.169 nan 4.420 nan 0.000 0.276 133 P C -0.153 177.067 177.300 -0.133 0.000 1.253 133 P CA -0.340 62.747 63.100 -0.022 0.000 0.766 133 P CB 0.858 32.452 31.700 -0.176 0.000 0.845 134 E N 2.900 123.065 120.200 -0.058 0.000 2.344 134 E HA 0.147 4.497 4.350 -0.000 0.000 0.270 134 E C -0.759 175.782 176.600 -0.098 0.000 1.021 134 E CA -0.329 56.022 56.400 -0.081 0.000 0.887 134 E CB 0.472 30.143 29.700 -0.049 0.000 0.997 134 E HN 0.427 nan 8.360 nan 0.000 0.429 135 C N 0.000 119.228 119.300 -0.119 0.000 2.653 135 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 135 C CA 0.000 58.960 59.018 -0.097 0.000 1.963 135 C CB 0.000 27.653 27.740 -0.145 0.000 2.134 135 C HN 0.000 nan 8.230 nan 0.000 0.568