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 2x46_1_A DATA FIRST_RESID 17 DATA SEQUENCE DDcSGKTDAW TSIKGPKTGG YWLKQTTKTG ENEcTYVKGT DFKENTKTAT DATA SEQUENCE YTYGYKDASG KLTKTTGTAX AKGSDIVVGS DTSTVIYTDG KTcDVVKHGG DATA SEQUENCE HTELWVHSSK TSGGYNNccD KKFTETRGST PANEVYKKcP GXP 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.317 176.300 0.029 0.000 2.045 17 D CA 0.000 54.005 54.000 0.009 0.000 0.868 17 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 18 D N 0.577 121.009 120.400 0.054 0.000 2.619 18 D HA 0.132 4.772 4.640 -0.001 0.000 0.224 18 D C 0.496 176.889 176.300 0.156 0.000 1.133 18 D CA -0.293 53.760 54.000 0.088 0.000 1.017 18 D CB -0.287 40.566 40.800 0.090 0.000 1.077 18 D HN 0.191 nan 8.370 nan 0.000 0.503 19 c N 0.487 119.155 118.600 0.113 0.000 3.038 19 c HA 0.321 4.891 4.570 -0.001 0.000 0.279 19 c C 0.836 175.053 174.090 0.210 0.000 1.276 19 c CA -0.382 56.023 56.329 0.125 0.000 1.697 19 c CB -0.828 41.644 42.510 -0.063 0.000 2.032 19 c HN 0.346 nan 8.230 nan 0.000 0.636 20 S N -0.005 115.786 115.700 0.151 0.000 2.549 20 S HA 0.557 5.026 4.470 -0.001 0.000 0.297 20 S C 0.945 175.611 174.600 0.109 0.000 1.115 20 S CA 0.662 58.935 58.200 0.122 0.000 1.059 20 S CB 1.372 64.617 63.200 0.075 0.000 1.046 20 S HN 0.753 nan 8.310 nan 0.000 0.506 21 G N 1.885 110.739 108.800 0.090 0.000 2.148 21 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.254 21 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.254 21 G C -0.123 174.799 174.900 0.037 0.000 0.981 21 G CA -0.140 44.994 45.100 0.056 0.000 0.670 21 G HN 0.493 nan 8.290 nan 0.000 0.528 22 K N 1.534 121.960 120.400 0.042 0.000 2.535 22 K HA 0.343 4.662 4.320 -0.001 0.000 0.242 22 K C 1.176 177.714 176.600 -0.103 0.000 1.210 22 K CA 0.592 56.837 56.287 -0.070 0.000 1.178 22 K CB 0.133 32.517 32.500 -0.193 0.000 1.778 22 K HN 0.586 nan 8.250 nan 0.000 0.372 23 T N -3.213 111.316 114.554 -0.043 0.000 3.228 23 T HA 0.086 4.436 4.350 -0.001 0.000 0.278 23 T C 0.021 174.706 174.700 -0.026 0.000 1.014 23 T CA -0.658 61.428 62.100 -0.023 0.000 0.904 23 T CB -0.103 68.773 68.868 0.013 0.000 1.110 23 T HN 0.063 nan 8.240 nan 0.000 0.541 24 D N 1.129 121.504 120.400 -0.043 0.000 2.325 24 D HA 0.603 5.242 4.640 -0.001 0.000 0.251 24 D C 1.385 177.679 176.300 -0.009 0.000 1.196 24 D CA -0.025 53.969 54.000 -0.010 0.000 0.866 24 D CB 1.149 41.949 40.800 0.000 0.000 1.101 24 D HN 0.198 nan 8.370 nan 0.000 0.476 25 A N 5.276 128.112 122.820 0.026 0.000 1.902 25 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 25 A C 1.998 179.636 177.584 0.091 0.000 1.181 25 A CA 0.765 52.819 52.037 0.029 0.000 0.623 25 A CB -0.988 18.034 19.000 0.036 0.000 0.818 25 A HN 0.902 nan 8.150 nan 0.000 0.443 26 W N 0.933 122.191 121.300 -0.071 0.000 2.358 26 W HA -0.171 4.489 4.660 -0.001 0.000 0.303 26 W C 1.797 178.273 176.519 -0.071 0.000 1.208 26 W CA 1.804 59.114 57.345 -0.059 0.000 1.274 26 W CB -0.323 29.110 29.460 -0.046 0.000 1.138 26 W HN 0.359 nan 8.180 nan 0.000 0.515 27 T N 0.092 114.549 114.554 -0.162 0.000 2.720 27 T HA -0.272 4.077 4.350 -0.001 0.000 0.268 27 T C 1.961 176.471 174.700 -0.315 0.000 1.037 27 T CA 2.041 63.964 62.100 -0.294 0.000 1.144 27 T CB -0.640 68.127 68.868 -0.168 0.000 0.864 27 T HN 0.162 nan 8.240 nan 0.000 0.444 28 S N 0.274 115.830 115.700 -0.240 0.000 2.368 28 S HA 0.004 4.474 4.470 -0.001 0.000 0.224 28 S C 2.044 176.458 174.600 -0.310 0.000 1.029 28 S CA 0.679 58.712 58.200 -0.278 0.000 0.988 28 S CB -0.439 62.623 63.200 -0.231 0.000 0.838 28 S HN 0.450 nan 8.310 nan 0.000 0.462 29 I N 1.158 121.604 120.570 -0.207 0.000 2.163 29 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 29 I C 2.589 178.636 176.117 -0.116 0.000 1.085 29 I CA 1.372 62.632 61.300 -0.067 0.000 1.347 29 I CB -0.261 37.777 38.000 0.063 0.000 1.044 29 I HN 0.268 nan 8.210 nan 0.000 0.408 30 K N 0.596 120.689 120.400 -0.511 0.000 2.057 30 K HA -0.006 4.314 4.320 -0.001 0.000 0.206 30 K C 1.420 177.760 176.600 -0.433 0.000 1.050 30 K CA 0.830 56.673 56.287 -0.740 0.000 0.935 30 K CB -0.470 31.376 32.500 -1.091 0.000 0.715 30 K HN 0.490 nan 8.250 nan 0.000 0.439 31 G N 1.172 109.800 108.800 -0.287 0.000 2.594 31 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.297 31 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.297 31 G C -1.864 172.908 174.900 -0.212 0.000 1.273 31 G CA 0.387 45.442 45.100 -0.075 0.000 0.974 31 G HN 0.207 nan 8.290 nan 0.000 0.552 32 P HA 0.182 nan 4.420 nan 0.000 0.253 32 P C 0.322 177.494 177.300 -0.213 0.000 1.260 32 P CA 0.830 63.790 63.100 -0.234 0.000 0.800 32 P CB -0.023 31.491 31.700 -0.309 0.000 1.162 33 K N -1.798 118.440 120.400 -0.269 0.000 3.209 33 K HA -0.100 4.220 4.320 -0.001 0.000 0.289 33 K C -0.039 176.587 176.600 0.043 0.000 1.191 33 K CA 0.780 56.883 56.287 -0.308 0.000 0.851 33 K CB -2.287 29.905 32.500 -0.514 0.000 1.242 33 K HN 0.264 nan 8.250 nan 0.000 0.480 34 T N -1.277 113.326 114.554 0.082 0.000 2.841 34 T HA 0.623 4.972 4.350 -0.001 0.000 0.296 34 T C 0.368 175.200 174.700 0.220 0.000 1.166 34 T CA -0.001 62.178 62.100 0.132 0.000 1.007 34 T CB 2.003 70.917 68.868 0.076 0.000 1.253 34 T HN 0.491 nan 8.240 nan 0.000 0.511 35 G N 0.402 109.277 108.800 0.126 0.000 2.578 35 G HA2 0.235 4.195 3.960 -0.001 0.000 0.275 35 G HA3 0.235 4.195 3.960 -0.001 0.000 0.275 35 G C 0.210 175.079 174.900 -0.051 0.000 1.271 35 G CA 0.289 45.380 45.100 -0.015 0.000 0.941 35 G HN 1.470 nan 8.290 nan 0.000 0.564 36 G N -3.143 105.470 108.800 -0.311 0.000 2.619 36 G HA2 0.678 4.637 3.960 -0.001 0.000 0.305 36 G HA3 0.678 4.637 3.960 -0.001 0.000 0.305 36 G C -1.871 172.784 174.900 -0.408 0.000 1.330 36 G CA -0.430 44.559 45.100 -0.184 0.000 0.789 36 G HN 0.982 nan 8.290 nan 0.000 0.487 37 Y N -0.894 119.273 120.300 -0.222 0.000 2.409 37 Y HA 0.578 5.128 4.550 0.000 0.000 0.343 37 Y C -0.688 175.217 175.900 0.009 0.000 0.973 37 Y CA -0.580 57.489 58.100 -0.052 0.000 1.064 37 Y CB 2.123 40.640 38.460 0.094 0.000 1.207 37 Y HN 0.542 nan 8.280 nan 0.000 0.452 38 W N 4.159 125.643 121.300 0.307 0.000 2.496 38 W HA 0.497 5.156 4.660 -0.001 0.000 0.327 38 W C -0.807 175.722 176.519 0.017 0.000 1.086 38 W CA -0.923 56.543 57.345 0.202 0.000 1.222 38 W CB 1.005 30.421 29.460 -0.074 0.000 1.304 38 W HN 0.230 nan 8.180 nan 0.000 0.547 39 L N 4.400 125.552 121.223 -0.119 0.000 2.385 39 L HA 0.110 4.450 4.340 -0.001 0.000 0.281 39 L C 1.120 177.814 176.870 -0.294 0.000 1.106 39 L CA 0.533 54.892 54.840 -0.802 0.000 0.856 39 L CB 0.319 41.769 42.059 -1.015 0.000 1.186 39 L HN 0.641 nan 8.230 nan 0.000 0.453 40 K N 3.231 123.434 120.400 -0.328 0.000 2.078 40 K HA 0.144 4.464 4.320 -0.001 0.000 0.203 40 K C -0.042 176.422 176.600 -0.227 0.000 1.043 40 K CA 0.683 56.838 56.287 -0.219 0.000 0.960 40 K CB 0.332 32.669 32.500 -0.272 0.000 0.761 40 K HN 0.765 nan 8.250 nan 0.000 0.448 41 Q N -0.240 119.347 119.800 -0.354 0.000 2.389 41 Q HA 0.277 4.617 4.340 -0.001 0.000 0.277 41 Q C -1.479 174.420 176.000 -0.169 0.000 1.082 41 Q CA -0.675 54.962 55.803 -0.276 0.000 0.810 41 Q CB 2.598 31.074 28.738 -0.437 0.000 1.374 41 Q HN 0.044 nan 8.270 nan 0.000 0.422 42 T N -1.170 113.409 114.554 0.041 0.000 2.894 42 T HA 0.263 4.613 4.350 -0.001 0.000 0.309 42 T C 0.627 175.420 174.700 0.156 0.000 1.208 42 T CA -0.170 62.008 62.100 0.129 0.000 1.016 42 T CB 1.470 70.320 68.868 -0.030 0.000 1.192 42 T HN 0.718 nan 8.240 nan 0.000 0.491 43 T N 0.334 114.990 114.554 0.170 0.000 3.072 43 T HA 0.152 4.501 4.350 -0.001 0.000 0.266 43 T C 0.797 175.478 174.700 -0.033 0.000 1.127 43 T CA 0.459 62.639 62.100 0.134 0.000 1.107 43 T CB -0.182 68.833 68.868 0.245 0.000 0.910 43 T HN 0.522 nan 8.240 nan 0.000 0.513 44 K N 3.173 123.338 120.400 -0.392 0.000 2.368 44 K HA 0.199 4.518 4.320 -0.001 0.000 0.282 44 K C 0.062 176.524 176.600 -0.231 0.000 1.035 44 K CA -0.281 55.614 56.287 -0.652 0.000 0.973 44 K CB 0.520 32.548 32.500 -0.786 0.000 0.957 44 K HN 0.388 nan 8.250 nan 0.000 0.474 45 T N 0.526 114.998 114.554 -0.138 0.000 2.922 45 T HA 0.414 4.763 4.350 -0.001 0.000 0.285 45 T C 0.920 175.574 174.700 -0.077 0.000 1.005 45 T CA -0.076 61.981 62.100 -0.071 0.000 1.061 45 T CB 1.488 70.340 68.868 -0.028 0.000 1.007 45 T HN 0.807 nan 8.240 nan 0.000 0.502 46 G N 0.783 109.547 108.800 -0.060 0.000 2.160 46 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.251 46 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.251 46 G C -0.105 174.745 174.900 -0.083 0.000 1.008 46 G CA 0.302 45.367 45.100 -0.060 0.000 0.724 46 G HN 1.105 nan 8.290 nan 0.000 0.514 47 E N 0.943 121.086 120.200 -0.095 0.000 2.398 47 E HA 0.262 4.611 4.350 -0.001 0.000 0.263 47 E C 0.737 177.278 176.600 -0.099 0.000 1.046 47 E CA -0.511 55.826 56.400 -0.106 0.000 0.908 47 E CB 0.269 29.908 29.700 -0.102 0.000 0.963 47 E HN 0.310 nan 8.360 nan 0.000 0.431 48 N N 3.706 122.318 118.700 -0.147 0.000 2.468 48 N HA -0.018 4.722 4.740 -0.001 0.000 0.265 48 N C -0.449 175.069 175.510 0.012 0.000 1.199 48 N CA 0.234 53.197 53.050 -0.145 0.000 0.928 48 N CB 0.446 38.647 38.487 -0.477 0.000 1.059 48 N HN 0.523 nan 8.380 nan 0.000 0.467 49 E N 0.374 120.600 120.200 0.044 0.000 2.415 49 E HA 0.011 4.361 4.350 -0.001 0.000 0.262 49 E C 0.242 176.942 176.600 0.167 0.000 1.038 49 E CA -0.013 56.422 56.400 0.059 0.000 0.921 49 E CB 0.455 30.160 29.700 0.008 0.000 0.950 49 E HN 0.604 nan 8.360 nan 0.000 0.438 50 c N 2.038 120.735 118.600 0.162 0.000 4.432 50 c HA -0.137 4.433 4.570 -0.001 0.000 0.294 50 c C 0.692 175.162 174.090 0.632 0.000 1.398 50 c CA 0.328 56.859 56.329 0.337 0.000 1.988 50 c CB -3.225 39.413 42.510 0.213 0.000 1.251 50 c HN 0.707 nan 8.230 nan 0.000 0.791 51 T N 1.030 115.866 114.554 0.470 0.000 2.928 51 T HA 0.385 4.735 4.350 -0.001 0.000 0.305 51 T C -0.345 174.688 174.700 0.554 0.000 1.035 51 T CA 1.122 63.492 62.100 0.450 0.000 1.145 51 T CB 0.344 69.346 68.868 0.223 0.000 0.963 51 T HN 0.801 nan 8.240 nan 0.000 0.545 52 Y N 0.521 121.049 120.300 0.379 0.000 2.625 52 Y HA 0.717 5.268 4.550 0.001 0.000 0.338 52 Y C -1.210 174.801 175.900 0.185 0.000 1.123 52 Y CA -1.673 56.554 58.100 0.212 0.000 1.046 52 Y CB 1.081 39.319 38.460 -0.371 0.000 1.299 52 Y HN 0.467 nan 8.280 nan 0.000 0.464 53 V N 0.014 119.926 119.914 -0.004 0.000 2.760 53 V HA 0.722 4.841 4.120 -0.001 0.000 0.309 53 V C -1.280 174.771 176.094 -0.072 0.000 1.077 53 V CA -1.114 61.008 62.300 -0.297 0.000 0.910 53 V CB 1.626 32.966 31.823 -0.805 0.000 1.008 53 V HN 1.012 nan 8.190 nan 0.000 0.424 54 K N 2.840 123.236 120.400 -0.006 0.000 2.397 54 K HA 0.785 5.104 4.320 -0.001 0.000 0.253 54 K C -0.007 176.627 176.600 0.056 0.000 0.932 54 K CA -0.176 56.141 56.287 0.050 0.000 0.795 54 K CB 2.009 34.552 32.500 0.072 0.000 1.159 54 K HN 1.226 nan 8.250 nan 0.000 0.424 55 G N 1.669 110.558 108.800 0.148 0.000 2.389 55 G HA2 0.561 4.521 3.960 -0.001 0.000 0.317 55 G HA3 0.561 4.521 3.960 -0.001 0.000 0.317 55 G C -0.599 174.202 174.900 -0.166 0.000 1.137 55 G CA -0.338 44.840 45.100 0.130 0.000 0.870 55 G HN 0.689 nan 8.290 nan 0.000 0.496 56 T N -2.039 112.170 114.554 -0.575 0.000 2.754 56 T HA 0.483 4.833 4.350 -0.001 0.000 0.296 56 T C -0.690 173.549 174.700 -0.769 0.000 1.205 56 T CA -0.403 61.320 62.100 -0.627 0.000 1.009 56 T CB 1.672 70.421 68.868 -0.198 0.000 1.368 56 T HN 0.457 nan 8.240 nan 0.000 0.509 57 D N -0.056 120.106 120.400 -0.396 0.000 2.689 57 D HA -0.129 4.511 4.640 -0.001 0.000 0.237 57 D C -0.869 175.343 176.300 -0.146 0.000 1.148 57 D CA 0.668 54.555 54.000 -0.187 0.000 0.656 57 D CB -1.685 39.042 40.800 -0.122 0.000 1.050 57 D HN 0.496 nan 8.370 nan 0.000 0.426 58 F N 0.694 120.725 119.950 0.136 0.000 2.495 58 F HA 0.192 4.719 4.527 -0.001 0.000 0.365 58 F C 1.564 177.506 175.800 0.236 0.000 1.090 58 F CA 0.149 58.297 58.000 0.248 0.000 1.235 58 F CB 0.640 39.757 39.000 0.195 0.000 1.119 58 F HN -0.293 nan 8.300 nan 0.000 0.562 59 K N 2.954 123.603 120.400 0.416 0.000 2.527 59 K HA 0.129 4.449 4.320 -0.001 0.000 0.240 59 K C 0.557 177.182 176.600 0.042 0.000 0.989 59 K CA -0.424 55.958 56.287 0.158 0.000 0.985 59 K CB 1.472 33.985 32.500 0.022 0.000 1.221 59 K HN 0.483 nan 8.250 nan 0.000 0.458 60 E N 2.412 122.715 120.200 0.171 0.000 2.085 60 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 60 E C 1.538 178.033 176.600 -0.175 0.000 0.994 60 E CA 1.983 58.450 56.400 0.111 0.000 0.801 60 E CB 0.111 29.933 29.700 0.203 0.000 0.743 60 E HN 0.607 nan 8.360 nan 0.000 0.453 61 N N -0.631 118.002 118.700 -0.112 0.000 2.459 61 N HA -0.104 4.636 4.740 -0.001 0.000 0.181 61 N C 1.189 176.580 175.510 -0.199 0.000 1.046 61 N CA 1.726 54.698 53.050 -0.129 0.000 0.904 61 N CB -0.350 38.096 38.487 -0.068 0.000 0.964 61 N HN 0.280 nan 8.380 nan 0.000 0.444 62 T N -3.713 110.678 114.554 -0.271 0.000 3.040 62 T HA 0.267 4.617 4.350 -0.001 0.000 0.266 62 T C 0.094 174.506 174.700 -0.480 0.000 1.005 62 T CA -0.544 61.383 62.100 -0.289 0.000 0.906 62 T CB -0.164 68.588 68.868 -0.193 0.000 1.082 62 T HN 0.136 nan 8.240 nan 0.000 0.531 63 K N 1.610 121.475 120.400 -0.892 0.000 3.278 63 K HA -0.133 4.187 4.320 -0.001 0.000 0.270 63 K C -0.758 175.286 176.600 -0.927 0.000 0.955 63 K CA 0.619 55.898 56.287 -1.680 0.000 0.723 63 K CB -2.252 29.564 32.500 -1.140 0.000 1.382 63 K HN 0.507 nan 8.250 nan 0.000 0.461 64 T N -0.202 113.999 114.554 -0.589 0.000 2.900 64 T HA 0.756 5.106 4.350 -0.001 0.000 0.295 64 T C -0.675 174.111 174.700 0.143 0.000 1.044 64 T CA -0.276 61.753 62.100 -0.118 0.000 0.995 64 T CB 2.064 70.854 68.868 -0.130 0.000 1.072 64 T HN 0.402 nan 8.240 nan 0.000 0.473 65 A N 1.386 124.284 122.820 0.130 0.000 2.593 65 A HA 0.823 5.143 4.320 -0.001 0.000 0.290 65 A C -0.418 177.115 177.584 -0.086 0.000 1.126 65 A CA -0.847 51.217 52.037 0.045 0.000 0.695 65 A CB 1.253 20.323 19.000 0.117 0.000 1.290 65 A HN 0.639 nan 8.150 nan 0.000 0.414 66 T N 1.668 116.145 114.554 -0.129 0.000 2.817 66 T HA 0.501 4.851 4.350 -0.001 0.000 0.293 66 T C -1.091 173.656 174.700 0.079 0.000 0.964 66 T CA 0.473 62.542 62.100 -0.052 0.000 1.085 66 T CB -0.120 68.712 68.868 -0.061 0.000 0.921 66 T HN 0.310 nan 8.240 nan 0.000 0.502 67 Y N 1.794 122.090 120.300 -0.007 0.000 2.361 67 Y HA 0.414 4.963 4.550 -0.001 0.000 0.332 67 Y C 0.965 176.923 175.900 0.096 0.000 1.101 67 Y CA -1.354 56.775 58.100 0.048 0.000 1.137 67 Y CB 1.353 39.871 38.460 0.096 0.000 1.207 67 Y HN 0.499 nan 8.280 nan 0.000 0.463 68 T N 5.600 120.268 114.554 0.190 0.000 2.779 68 T HA 0.565 4.915 4.350 -0.001 0.000 0.280 68 T C -1.258 173.467 174.700 0.041 0.000 0.987 68 T CA -0.520 61.637 62.100 0.095 0.000 0.966 68 T CB 0.244 69.171 68.868 0.098 0.000 0.933 68 T HN 0.455 nan 8.240 nan 0.000 0.442 69 Y N 0.431 120.588 120.300 -0.237 0.000 2.588 69 Y HA 0.910 5.460 4.550 -0.001 0.000 0.343 69 Y C 0.010 175.553 175.900 -0.594 0.000 1.065 69 Y CA -1.063 56.654 58.100 -0.639 0.000 1.038 69 Y CB 1.328 39.570 38.460 -0.362 0.000 1.297 69 Y HN 0.936 nan 8.280 nan 0.000 0.467 70 G N 0.623 109.018 108.800 -0.676 0.000 2.360 70 G HA2 0.435 4.395 3.960 -0.001 0.000 0.276 70 G HA3 0.435 4.395 3.960 -0.001 0.000 0.276 70 G C -2.071 172.847 174.900 0.029 0.000 1.256 70 G CA -0.202 44.713 45.100 -0.308 0.000 0.890 70 G HN 1.480 nan 8.290 nan 0.000 0.486 71 Y N -2.147 118.331 120.300 0.297 0.000 2.818 71 Y HA 0.774 5.325 4.550 0.000 0.000 0.341 71 Y C -0.470 175.574 175.900 0.241 0.000 1.283 71 Y CA -1.235 57.049 58.100 0.307 0.000 1.075 71 Y CB 0.848 39.424 38.460 0.193 0.000 1.370 71 Y HN 0.640 nan 8.280 nan 0.000 0.448 72 K N 2.050 122.691 120.400 0.401 0.000 2.379 72 K HA 0.189 4.509 4.320 -0.001 0.000 0.284 72 K C -0.557 176.194 176.600 0.251 0.000 1.044 72 K CA -0.201 56.227 56.287 0.235 0.000 0.974 72 K CB 0.293 32.890 32.500 0.162 0.000 0.962 72 K HN 0.754 nan 8.250 nan 0.000 0.474 73 D N 3.331 123.808 120.400 0.129 0.000 2.506 73 D HA 0.120 4.760 4.640 -0.001 0.000 0.272 73 D C 0.707 177.059 176.300 0.088 0.000 1.214 73 D CA -0.256 53.814 54.000 0.116 0.000 1.067 73 D CB 0.576 41.405 40.800 0.048 0.000 1.117 73 D HN 0.395 nan 8.370 nan 0.000 0.578 74 A N -0.518 122.344 122.820 0.071 0.000 2.067 74 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 74 A C 1.827 179.430 177.584 0.032 0.000 1.158 74 A CA 1.773 53.840 52.037 0.049 0.000 0.661 74 A CB -0.865 18.161 19.000 0.043 0.000 0.801 74 A HN 0.593 nan 8.150 nan 0.000 0.452 75 S N -2.357 113.360 115.700 0.028 0.000 2.577 75 S HA 0.417 4.886 4.470 -0.001 0.000 0.219 75 S C 1.287 175.895 174.600 0.013 0.000 0.962 75 S CA 0.942 59.151 58.200 0.016 0.000 0.921 75 S CB -0.181 63.026 63.200 0.012 0.000 0.789 75 S HN 1.829 nan 8.310 nan 0.000 0.497 76 G N 1.160 109.973 108.800 0.021 0.000 2.179 76 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 76 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 76 G C -0.062 174.849 174.900 0.019 0.000 0.977 76 G CA 0.439 45.548 45.100 0.015 0.000 0.641 76 G HN 0.754 nan 8.290 nan 0.000 0.533 77 K N 0.189 120.602 120.400 0.022 0.000 2.098 77 K HA 0.712 5.032 4.320 -0.001 0.000 0.258 77 K C 0.553 177.170 176.600 0.027 0.000 0.973 77 K CA -0.927 55.371 56.287 0.017 0.000 0.898 77 K CB 0.491 32.994 32.500 0.005 0.000 1.057 77 K HN 0.148 nan 8.250 nan 0.000 0.447 78 L N 3.044 124.282 121.223 0.025 0.000 2.349 78 L HA 0.188 4.528 4.340 -0.001 0.000 0.275 78 L C 0.678 177.543 176.870 -0.008 0.000 1.115 78 L CA -0.668 54.200 54.840 0.047 0.000 0.820 78 L CB 1.216 43.305 42.059 0.051 0.000 1.135 78 L HN 0.834 nan 8.230 nan 0.000 0.445 79 T N 0.337 114.823 114.554 -0.113 0.000 2.900 79 T HA 0.248 4.598 4.350 -0.001 0.000 0.307 79 T C -0.185 174.477 174.700 -0.063 0.000 1.065 79 T CA -0.629 61.358 62.100 -0.188 0.000 1.105 79 T CB 0.747 69.329 68.868 -0.476 0.000 0.979 79 T HN 0.546 nan 8.240 nan 0.000 0.544 80 K N 1.959 122.305 120.400 -0.089 0.000 2.664 80 K HA 0.371 4.691 4.320 -0.001 0.000 0.234 80 K C -1.003 175.492 176.600 -0.175 0.000 0.980 80 K CA -0.537 55.718 56.287 -0.054 0.000 0.996 80 K CB 1.855 34.355 32.500 -0.001 0.000 1.190 80 K HN 0.649 nan 8.250 nan 0.000 0.479 81 T N 1.562 115.897 114.554 -0.365 0.000 2.823 81 T HA 0.315 4.664 4.350 -0.001 0.000 0.279 81 T C 0.102 174.502 174.700 -0.500 0.000 0.998 81 T CA -0.626 61.189 62.100 -0.475 0.000 0.994 81 T CB 1.382 69.822 68.868 -0.714 0.000 0.960 81 T HN 0.564 nan 8.240 nan 0.000 0.448 82 T N 0.240 114.657 114.554 -0.227 0.000 2.929 82 T HA 0.844 5.194 4.350 -0.001 0.000 0.284 82 T C 0.200 174.930 174.700 0.050 0.000 1.014 82 T CA -0.761 61.301 62.100 -0.063 0.000 1.051 82 T CB 1.731 70.586 68.868 -0.022 0.000 1.028 82 T HN 0.820 nan 8.240 nan 0.000 0.485 83 G N 0.292 109.202 108.800 0.184 0.000 2.608 83 G HA2 0.554 4.514 3.960 -0.001 0.000 0.291 83 G HA3 0.554 4.514 3.960 -0.001 0.000 0.291 83 G C -1.190 173.759 174.900 0.083 0.000 1.425 83 G CA -0.878 44.331 45.100 0.181 0.000 0.787 83 G HN 0.782 nan 8.290 nan 0.000 0.484 84 T N 0.864 115.420 114.554 0.003 0.000 2.749 84 T HA 0.669 5.019 4.350 -0.001 0.000 0.287 84 T C 0.539 175.128 174.700 -0.185 0.000 0.970 84 T CA 0.347 62.400 62.100 -0.079 0.000 0.980 84 T CB 1.233 70.068 68.868 -0.055 0.000 0.924 84 T HN 0.972 nan 8.240 nan 0.000 0.456 88 K N 2.071 122.460 120.400 -0.020 0.000 2.687 88 K HA 0.545 4.865 4.320 -0.001 0.000 0.197 88 K C 0.861 177.454 176.600 -0.011 0.000 1.049 88 K CA 0.324 56.595 56.287 -0.027 0.000 1.030 88 K CB 0.823 33.305 32.500 -0.030 0.000 1.261 88 K HN 2.162 nan 8.250 nan 0.000 0.565 89 G N 1.623 110.419 108.800 -0.006 0.000 2.557 89 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.292 89 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.292 89 G C 0.799 175.706 174.900 0.012 0.000 1.162 89 G CA 0.468 45.570 45.100 0.003 0.000 0.964 89 G HN 0.342 nan 8.290 nan 0.000 0.541 90 S N 1.804 117.509 115.700 0.008 0.000 2.575 90 S HA 0.278 4.748 4.470 -0.001 0.000 0.215 90 S C 0.013 174.616 174.600 0.005 0.000 0.966 90 S CA 0.579 58.784 58.200 0.008 0.000 0.911 90 S CB 0.149 63.357 63.200 0.012 0.000 0.780 90 S HN 0.547 nan 8.310 nan 0.000 0.514 91 D N 1.335 121.736 120.400 0.002 0.000 2.177 91 D HA 0.379 5.018 4.640 -0.001 0.000 0.247 91 D C -0.396 175.894 176.300 -0.017 0.000 1.063 91 D CA -0.220 53.777 54.000 -0.004 0.000 0.867 91 D CB 1.210 42.008 40.800 -0.003 0.000 1.168 91 D HN 0.141 nan 8.370 nan 0.000 0.445 92 I N 1.903 122.452 120.570 -0.035 0.000 2.304 92 I HA 0.177 4.347 4.170 -0.001 0.000 0.291 92 I C -0.281 175.788 176.117 -0.080 0.000 1.018 92 I CA -0.740 60.521 61.300 -0.066 0.000 1.260 92 I CB 1.285 39.232 38.000 -0.088 0.000 1.390 92 I HN -0.106 nan 8.210 nan 0.000 0.475 93 V N 7.579 127.437 119.914 -0.093 0.000 2.384 93 V HA 0.341 4.461 4.120 -0.001 0.000 0.287 93 V C -0.040 175.983 176.094 -0.119 0.000 1.020 93 V CA -0.608 61.645 62.300 -0.079 0.000 0.850 93 V CB 1.951 33.740 31.823 -0.056 0.000 0.987 93 V HN 0.406 nan 8.190 nan 0.000 0.436 94 V N 5.235 125.092 119.914 -0.096 0.000 2.327 94 V HA 0.695 4.815 4.120 -0.001 0.000 0.272 94 V C 0.979 177.059 176.094 -0.024 0.000 1.019 94 V CA 0.509 62.755 62.300 -0.091 0.000 0.814 94 V CB 0.292 32.042 31.823 -0.122 0.000 1.040 94 V HN 1.209 nan 8.190 nan 0.000 0.440 95 G N 4.909 113.699 108.800 -0.017 0.000 2.629 95 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.313 95 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.313 95 G C 1.241 176.147 174.900 0.010 0.000 1.217 95 G CA 1.017 46.121 45.100 0.006 0.000 0.994 95 G HN 1.418 nan 8.290 nan 0.000 0.549 96 S N 0.356 116.071 115.700 0.026 0.000 2.603 96 S HA 0.341 4.811 4.470 -0.001 0.000 0.220 96 S C 0.445 175.069 174.600 0.040 0.000 0.967 96 S CA 1.329 59.547 58.200 0.030 0.000 0.920 96 S CB 0.274 63.495 63.200 0.035 0.000 0.773 96 S HN 0.773 nan 8.310 nan 0.000 0.529 97 D N 0.593 121.019 120.400 0.045 0.000 2.228 97 D HA 0.630 5.270 4.640 -0.001 0.000 0.247 97 D C -0.970 175.358 176.300 0.046 0.000 0.995 97 D CA -0.019 54.025 54.000 0.073 0.000 0.903 97 D CB 2.219 43.086 40.800 0.111 0.000 1.205 97 D HN 0.090 nan 8.370 nan 0.000 0.459 98 T N 0.630 115.235 114.554 0.085 0.000 2.916 98 T HA 0.597 4.946 4.350 -0.001 0.000 0.305 98 T C -1.356 173.404 174.700 0.100 0.000 1.119 98 T CA -0.444 61.685 62.100 0.049 0.000 1.008 98 T CB 0.820 69.710 68.868 0.036 0.000 1.129 98 T HN 0.181 nan 8.240 nan 0.000 0.480 99 S N 1.995 117.702 115.700 0.013 0.000 2.513 99 S HA 0.681 5.151 4.470 -0.001 0.000 0.299 99 S C -0.715 173.897 174.600 0.020 0.000 1.087 99 S CA -0.654 57.560 58.200 0.024 0.000 1.012 99 S CB 1.898 65.028 63.200 -0.117 0.000 1.044 99 S HN 0.770 nan 8.310 nan 0.000 0.485 100 T N 2.241 116.828 114.554 0.056 0.000 2.779 100 T HA 0.388 4.738 4.350 -0.001 0.000 0.280 100 T C -0.156 174.572 174.700 0.047 0.000 0.987 100 T CA -0.462 61.663 62.100 0.042 0.000 0.966 100 T CB 1.003 69.901 68.868 0.051 0.000 0.933 100 T HN 0.356 nan 8.240 nan 0.000 0.442 101 V N 5.495 125.422 119.914 0.022 0.000 2.470 101 V HA 0.103 4.222 4.120 -0.001 0.000 0.276 101 V C 0.966 177.092 176.094 0.053 0.000 1.040 101 V CA -0.192 62.121 62.300 0.021 0.000 1.008 101 V CB 0.348 32.155 31.823 -0.027 0.000 0.990 101 V HN 0.805 nan 8.190 nan 0.000 0.477 102 I N 4.234 124.864 120.570 0.100 0.000 2.731 102 I HA 0.156 4.325 4.170 -0.001 0.000 0.260 102 I C 0.293 176.524 176.117 0.190 0.000 1.138 102 I CA 1.189 62.569 61.300 0.134 0.000 1.461 102 I CB -0.338 37.757 38.000 0.157 0.000 1.128 102 I HN 0.673 nan 8.210 nan 0.000 0.438 103 Y N -0.044 120.299 120.300 0.072 0.000 2.482 103 Y HA 0.502 5.051 4.550 -0.001 0.000 0.334 103 Y C -0.741 175.191 175.900 0.054 0.000 1.091 103 Y CA -0.794 57.346 58.100 0.066 0.000 1.027 103 Y CB 1.753 40.266 38.460 0.089 0.000 1.306 103 Y HN -0.146 nan 8.280 nan 0.000 0.446 104 T N 3.617 117.650 114.554 -0.869 0.000 2.916 104 T HA 0.277 4.626 4.350 -0.001 0.000 0.305 104 T C -0.578 173.623 174.700 -0.832 0.000 1.119 104 T CA -0.242 61.483 62.100 -0.625 0.000 1.008 104 T CB 0.984 69.669 68.868 -0.306 0.000 1.129 104 T HN 0.771 nan 8.240 nan 0.000 0.480 105 D N 1.489 121.675 120.400 -0.357 0.000 2.369 105 D HA 0.212 4.852 4.640 -0.001 0.000 0.211 105 D C 1.504 177.747 176.300 -0.096 0.000 1.077 105 D CA 0.698 54.613 54.000 -0.142 0.000 0.842 105 D CB -0.341 40.525 40.800 0.110 0.000 0.947 105 D HN 1.081 nan 8.370 nan 0.000 0.509 106 G N 0.828 109.560 108.800 -0.113 0.000 2.187 106 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.261 106 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.261 106 G C 0.919 175.779 174.900 -0.068 0.000 1.000 106 G CA 1.052 46.083 45.100 -0.115 0.000 0.718 106 G HN 0.509 nan 8.290 nan 0.000 0.519 107 K N -2.564 117.833 120.400 -0.004 0.000 2.826 107 K HA 0.157 4.476 4.320 -0.001 0.000 0.195 107 K C 2.176 178.721 176.600 -0.092 0.000 1.516 107 K CA 0.947 57.186 56.287 -0.080 0.000 1.213 107 K CB 0.369 32.837 32.500 -0.054 0.000 1.762 107 K HN 0.425 nan 8.250 nan 0.000 0.583 108 T N -2.217 112.395 114.554 0.096 0.000 2.980 108 T HA 0.224 4.574 4.350 -0.001 0.000 0.252 108 T C 0.514 175.386 174.700 0.287 0.000 0.962 108 T CA 0.234 62.429 62.100 0.159 0.000 0.932 108 T CB -0.056 68.934 68.868 0.203 0.000 1.188 108 T HN 0.347 nan 8.240 nan 0.000 0.500 109 c N 0.323 119.147 118.600 0.374 0.000 3.292 109 c HA 0.832 5.402 4.570 -0.001 0.000 0.338 109 c C -2.294 171.979 174.090 0.304 0.000 1.323 109 c CA -1.127 55.412 56.329 0.350 0.000 1.232 109 c CB 1.462 44.069 42.510 0.161 0.000 1.517 109 c HN 0.446 nan 8.230 nan 0.000 0.470 110 D N 0.272 120.829 120.400 0.261 0.000 2.661 110 D HA 0.591 5.231 4.640 -0.001 0.000 0.228 110 D C -1.365 175.110 176.300 0.292 0.000 1.183 110 D CA -0.189 53.928 54.000 0.194 0.000 0.844 110 D CB 2.470 43.261 40.800 -0.014 0.000 1.555 110 D HN 0.558 nan 8.370 nan 0.000 0.453 111 V N 1.204 121.302 119.914 0.305 0.000 2.448 111 V HA 0.497 4.616 4.120 -0.001 0.000 0.295 111 V C 0.164 176.419 176.094 0.269 0.000 1.025 111 V CA -0.700 61.799 62.300 0.332 0.000 0.859 111 V CB 1.572 33.606 31.823 0.352 0.000 0.988 111 V HN 0.497 nan 8.190 nan 0.000 0.431 112 V N 2.094 122.191 119.914 0.306 0.000 3.040 112 V HA 0.842 4.962 4.120 -0.001 0.000 0.312 112 V C -0.796 175.449 176.094 0.253 0.000 1.115 112 V CA -1.235 61.201 62.300 0.228 0.000 0.998 112 V CB 2.235 34.158 31.823 0.166 0.000 1.042 112 V HN 0.697 nan 8.190 nan 0.000 0.433 113 K N 2.058 122.574 120.400 0.193 0.000 2.240 113 K HA 0.476 4.796 4.320 -0.001 0.000 0.271 113 K C -0.834 175.913 176.600 0.245 0.000 1.018 113 K CA -0.157 56.243 56.287 0.189 0.000 0.874 113 K CB 0.197 32.767 32.500 0.117 0.000 1.098 113 K HN 1.054 nan 8.250 nan 0.000 0.458 114 H N 3.056 122.215 119.070 0.148 0.000 2.991 114 H HA 0.316 4.873 4.556 0.002 0.000 0.304 114 H C -0.006 175.400 175.328 0.131 0.000 1.040 114 H CA -0.238 55.897 56.048 0.144 0.000 1.410 114 H CB 0.750 30.636 29.762 0.206 0.000 1.529 114 H HN 0.958 nan 8.280 nan 0.000 0.509 115 G N 3.259 112.083 108.800 0.041 0.000 2.371 115 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.299 115 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.299 115 G C 1.173 176.000 174.900 -0.122 0.000 1.014 115 G CA 0.744 45.797 45.100 -0.079 0.000 1.097 115 G HN 1.519 nan 8.290 nan 0.000 0.512 116 G N -1.182 107.553 108.800 -0.108 0.000 2.267 116 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.257 116 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.257 116 G C 0.428 175.179 174.900 -0.248 0.000 0.998 116 G CA 0.960 45.941 45.100 -0.200 0.000 0.620 116 G HN 1.229 nan 8.290 nan 0.000 0.529 117 H N 0.872 119.956 119.070 0.024 0.000 2.481 117 H HA 0.542 5.098 4.556 0.001 0.000 0.339 117 H C -0.052 175.343 175.328 0.111 0.000 1.131 117 H CA 0.596 56.674 56.048 0.051 0.000 1.301 117 H CB 1.244 31.031 29.762 0.041 0.000 1.476 117 H HN 0.137 nan 8.280 nan 0.000 0.529 118 T N 3.281 117.988 114.554 0.255 0.000 2.795 118 T HA 0.311 4.661 4.350 -0.001 0.000 0.282 118 T C 0.184 175.130 174.700 0.410 0.000 0.980 118 T CA -0.722 61.523 62.100 0.242 0.000 1.012 118 T CB 0.948 69.831 68.868 0.026 0.000 0.936 118 T HN 0.477 nan 8.240 nan 0.000 0.457 119 E N 1.699 122.163 120.200 0.439 0.000 2.248 119 E HA 0.485 4.834 4.350 -0.001 0.000 0.267 119 E C -1.299 175.453 176.600 0.253 0.000 0.877 119 E CA -0.971 55.614 56.400 0.308 0.000 0.759 119 E CB 2.294 32.169 29.700 0.291 0.000 1.182 119 E HN 0.277 nan 8.360 nan 0.000 0.418 120 L N 3.369 124.488 121.223 -0.173 0.000 2.280 120 L HA 0.489 4.828 4.340 -0.001 0.000 0.287 120 L C -1.855 174.826 176.870 -0.316 0.000 1.023 120 L CA -0.286 54.379 54.840 -0.292 0.000 0.819 120 L CB 0.306 41.863 42.059 -0.837 0.000 1.212 120 L HN 0.479 nan 8.230 nan 0.000 0.420 121 W N 4.703 125.957 121.300 -0.075 0.000 2.520 121 W HA 0.724 5.382 4.660 -0.002 0.000 0.323 121 W C -0.767 175.767 176.519 0.026 0.000 1.062 121 W CA -0.580 56.772 57.345 0.011 0.000 1.215 121 W CB 1.928 31.410 29.460 0.036 0.000 1.340 121 W HN 0.232 nan 8.180 nan 0.000 0.516 122 V N 3.069 123.131 119.914 0.247 0.000 2.588 122 V HA 0.188 4.308 4.120 -0.001 0.000 0.304 122 V C 0.171 176.307 176.094 0.069 0.000 1.042 122 V CA -1.188 61.148 62.300 0.060 0.000 0.877 122 V CB 1.343 33.025 31.823 -0.235 0.000 0.996 122 V HN 0.523 nan 8.190 nan 0.000 0.425 123 H N 2.660 121.581 119.070 -0.250 0.000 2.871 123 H HA 0.021 4.576 4.556 -0.001 0.000 0.355 123 H C 1.408 176.607 175.328 -0.214 0.000 1.092 123 H CA 0.763 56.431 56.048 -0.633 0.000 1.420 123 H CB 1.541 30.917 29.762 -0.643 0.000 1.400 123 H HN 0.851 nan 8.280 nan 0.000 0.604 124 S N 1.855 117.051 115.700 -0.840 0.000 2.440 124 S HA -0.211 4.259 4.470 -0.001 0.000 0.238 124 S C 2.044 176.555 174.600 -0.148 0.000 1.010 124 S CA 1.131 59.143 58.200 -0.313 0.000 0.972 124 S CB -0.357 62.632 63.200 -0.352 0.000 0.774 124 S HN 0.648 nan 8.310 nan 0.000 0.501 125 S N 0.794 116.447 115.700 -0.079 0.000 2.522 125 S HA 0.192 4.661 4.470 -0.001 0.000 0.227 125 S C 1.191 175.847 174.600 0.093 0.000 0.986 125 S CA 0.028 58.291 58.200 0.106 0.000 0.929 125 S CB -0.097 63.248 63.200 0.240 0.000 0.769 125 S HN 0.328 nan 8.310 nan 0.000 0.529 126 K N 0.892 121.345 120.400 0.089 0.000 2.536 126 K HA 0.286 4.606 4.320 -0.001 0.000 0.203 126 K C 0.801 177.455 176.600 0.090 0.000 1.063 126 K CA 0.162 56.520 56.287 0.118 0.000 1.063 126 K CB 0.062 32.684 32.500 0.204 0.000 0.843 126 K HN 0.304 nan 8.250 nan 0.000 0.521 127 T N 1.156 115.704 114.554 -0.010 0.000 2.737 127 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 127 T C 1.855 176.527 174.700 -0.046 0.000 1.040 127 T CA 2.242 64.258 62.100 -0.139 0.000 1.142 127 T CB -0.057 68.656 68.868 -0.259 0.000 0.861 127 T HN 0.378 nan 8.240 nan 0.000 0.456 128 S N 0.235 115.941 115.700 0.011 0.000 2.561 128 S HA 0.415 4.885 4.470 -0.001 0.000 0.225 128 S C 1.067 175.693 174.600 0.043 0.000 0.977 128 S CA 0.351 58.567 58.200 0.028 0.000 0.926 128 S CB -0.190 63.023 63.200 0.021 0.000 0.769 128 S HN 0.876 nan 8.310 nan 0.000 0.533 129 G N -0.902 107.948 108.800 0.083 0.000 2.343 129 G HA2 0.449 4.409 3.960 -0.001 0.000 0.465 129 G HA3 0.449 4.409 3.960 -0.001 0.000 0.465 129 G C 0.351 175.241 174.900 -0.017 0.000 1.282 129 G CA -0.074 45.053 45.100 0.045 0.000 0.996 129 G HN 1.501 nan 8.290 nan 0.000 0.521 130 G N -1.701 106.968 108.800 -0.218 0.000 2.143 130 G HA2 0.066 4.026 3.960 -0.001 0.000 0.249 130 G HA3 0.066 4.026 3.960 -0.001 0.000 0.249 130 G C 0.631 175.455 174.900 -0.126 0.000 0.981 130 G CA 1.327 46.322 45.100 -0.175 0.000 0.665 130 G HN 2.283 nan 8.290 nan 0.000 0.528 131 Y N -0.138 120.178 120.300 0.026 0.000 2.279 131 Y HA 0.588 5.138 4.550 -0.000 0.000 0.350 131 Y C 0.632 176.561 175.900 0.048 0.000 1.288 131 Y CA -1.401 56.729 58.100 0.049 0.000 1.547 131 Y CB 0.323 38.824 38.460 0.070 0.000 1.381 131 Y HN 0.086 nan 8.280 nan 0.000 0.630 132 N N 1.927 120.792 118.700 0.275 0.000 2.440 132 N HA -0.116 4.624 4.740 -0.001 0.000 0.265 132 N C 0.417 175.988 175.510 0.102 0.000 1.239 132 N CA 0.260 53.404 53.050 0.156 0.000 0.909 132 N CB 0.205 38.836 38.487 0.240 0.000 1.066 132 N HN 0.875 nan 8.380 nan 0.000 0.474 133 N N 2.983 121.662 118.700 -0.034 0.000 2.550 133 N HA -0.091 4.649 4.740 -0.001 0.000 0.186 133 N C 1.305 176.771 175.510 -0.073 0.000 1.110 133 N CA 0.539 53.556 53.050 -0.055 0.000 0.912 133 N CB -0.683 37.753 38.487 -0.085 0.000 0.968 133 N HN 0.407 nan 8.380 nan 0.000 0.448 134 c N -0.280 118.208 118.600 -0.187 0.000 2.411 134 c HA -0.098 4.472 4.570 -0.001 0.000 0.279 134 c C 2.749 176.578 174.090 -0.434 0.000 1.288 134 c CA 0.446 56.505 56.329 -0.450 0.000 1.764 134 c CB -1.509 40.395 42.510 -1.011 0.000 1.974 134 c HN 0.659 nan 8.230 nan 0.000 0.498 135 c N 0.324 118.805 118.600 -0.199 0.000 2.429 135 c HA -0.105 4.465 4.570 -0.001 0.000 0.277 135 c C 2.356 176.546 174.090 0.167 0.000 1.262 135 c CA 1.101 57.474 56.329 0.074 0.000 1.733 135 c CB -1.223 41.438 42.510 0.252 0.000 2.010 135 c HN 0.595 nan 8.230 nan 0.000 0.483 136 D N 0.826 121.341 120.400 0.193 0.000 2.097 136 D HA -0.109 4.530 4.640 -0.001 0.000 0.195 136 D C 2.191 178.593 176.300 0.169 0.000 0.989 136 D CA 1.221 55.347 54.000 0.209 0.000 0.827 136 D CB -0.355 40.538 40.800 0.154 0.000 0.966 136 D HN 0.539 nan 8.370 nan 0.000 0.456 137 K N 0.454 120.896 120.400 0.070 0.000 2.057 137 K HA -0.041 4.279 4.320 -0.001 0.000 0.206 137 K C 2.041 178.677 176.600 0.059 0.000 1.050 137 K CA 0.689 57.003 56.287 0.044 0.000 0.935 137 K CB 0.165 32.661 32.500 -0.006 0.000 0.715 137 K HN -0.051 nan 8.250 nan 0.000 0.439 138 K N 0.323 120.756 120.400 0.054 0.000 2.148 138 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 138 K C 1.954 178.648 176.600 0.156 0.000 1.050 138 K CA 0.852 57.193 56.287 0.091 0.000 0.942 138 K CB -0.243 32.320 32.500 0.105 0.000 0.724 138 K HN 0.107 nan 8.250 nan 0.000 0.446 139 F N 2.413 122.399 119.950 0.060 0.000 2.102 139 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 139 F C 2.131 177.964 175.800 0.054 0.000 1.105 139 F CA 1.628 59.670 58.000 0.070 0.000 1.239 139 F CB -0.555 38.489 39.000 0.072 0.000 0.991 139 F HN -0.062 nan 8.300 nan 0.000 0.474 140 T N 0.154 114.719 114.554 0.018 0.000 2.708 140 T HA -0.212 4.138 4.350 -0.001 0.000 0.266 140 T C 1.739 176.377 174.700 -0.103 0.000 1.037 140 T CA 1.860 63.913 62.100 -0.079 0.000 1.146 140 T CB -0.395 68.494 68.868 0.035 0.000 0.865 140 T HN 0.372 nan 8.240 nan 0.000 0.435 141 E N 0.498 120.674 120.200 -0.040 0.000 2.085 141 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 141 E C 2.427 178.995 176.600 -0.053 0.000 0.994 141 E CA 1.531 57.913 56.400 -0.029 0.000 0.801 141 E CB -0.200 29.503 29.700 0.004 0.000 0.743 141 E HN 0.402 nan 8.360 nan 0.000 0.453 142 T N 0.866 115.378 114.554 -0.070 0.000 2.857 142 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 142 T C 1.810 176.440 174.700 -0.117 0.000 1.048 142 T CA 1.325 63.388 62.100 -0.062 0.000 1.139 142 T CB -0.131 68.732 68.868 -0.007 0.000 0.874 142 T HN 0.272 nan 8.240 nan 0.000 0.455 143 R N 1.405 121.760 120.500 -0.242 0.000 2.193 143 R HA 0.317 4.657 4.340 -0.001 0.000 0.213 143 R C 1.780 177.995 176.300 -0.142 0.000 1.055 143 R CA 0.744 56.698 56.100 -0.243 0.000 0.995 143 R CB -0.705 29.323 30.300 -0.452 0.000 0.893 143 R HN 0.316 nan 8.270 nan 0.000 0.459 144 G N 1.278 110.008 108.800 -0.117 0.000 2.611 144 G HA2 -0.475 3.484 3.960 -0.001 0.000 0.301 144 G HA3 -0.475 3.484 3.960 -0.001 0.000 0.301 144 G C 0.738 175.601 174.900 -0.061 0.000 1.233 144 G CA 1.129 46.187 45.100 -0.070 0.000 0.993 144 G HN 0.546 nan 8.290 nan 0.000 0.553 145 S N -0.743 114.933 115.700 -0.040 0.000 2.562 145 S HA 0.284 4.754 4.470 -0.001 0.000 0.221 145 S C 1.009 175.596 174.600 -0.022 0.000 0.975 145 S CA 1.465 59.649 58.200 -0.026 0.000 0.918 145 S CB -0.065 63.125 63.200 -0.017 0.000 0.772 145 S HN 0.999 nan 8.310 nan 0.000 0.531 146 T N 5.841 120.377 114.554 -0.029 0.000 2.779 146 T HA 0.351 4.701 4.350 -0.001 0.000 0.296 146 T C -2.431 172.264 174.700 -0.008 0.000 0.938 146 T CA -1.092 61.003 62.100 -0.009 0.000 1.119 146 T CB 0.926 69.796 68.868 0.004 0.000 0.891 146 T HN 0.303 nan 8.240 nan 0.000 0.526 147 P HA 0.325 nan 4.420 nan 0.000 0.272 147 P C -0.818 176.516 177.300 0.056 0.000 1.223 147 P CA -0.566 62.551 63.100 0.027 0.000 0.784 147 P CB 0.545 32.263 31.700 0.029 0.000 0.923 148 A N 2.882 125.762 122.820 0.100 0.000 2.316 148 A HA 0.416 4.736 4.320 -0.001 0.000 0.284 148 A C 0.065 177.719 177.584 0.117 0.000 1.115 148 A CA -0.532 51.621 52.037 0.192 0.000 0.812 148 A CB 0.038 19.267 19.000 0.382 0.000 1.064 148 A HN 0.572 nan 8.150 nan 0.000 0.489 149 N N 1.549 120.305 118.700 0.093 0.000 2.284 149 N HA 0.257 4.997 4.740 -0.001 0.000 0.300 149 N C -1.211 174.302 175.510 0.006 0.000 1.047 149 N CA -0.609 52.460 53.050 0.032 0.000 0.821 149 N CB 1.761 40.249 38.487 0.002 0.000 1.337 149 N HN 0.603 nan 8.380 nan 0.000 0.482 150 E N 1.355 121.553 120.200 -0.005 0.000 2.338 150 E HA 0.138 4.488 4.350 -0.001 0.000 0.272 150 E C 0.524 177.107 176.600 -0.028 0.000 1.029 150 E CA -0.237 56.152 56.400 -0.019 0.000 0.872 150 E CB 1.792 31.486 29.700 -0.010 0.000 1.015 150 E HN 0.287 nan 8.360 nan 0.000 0.417 151 V N 2.158 122.055 119.914 -0.028 0.000 3.484 151 V HA -0.028 4.092 4.120 -0.001 0.000 0.252 151 V C 0.289 176.390 176.094 0.013 0.000 1.282 151 V CA 0.037 62.325 62.300 -0.019 0.000 1.104 151 V CB -0.039 31.755 31.823 -0.048 0.000 0.868 151 V HN 0.571 nan 8.190 nan 0.000 0.457 152 Y N 3.695 123.925 120.300 -0.117 0.000 2.636 152 Y HA 0.448 4.997 4.550 -0.001 0.000 0.341 152 Y C 0.153 175.946 175.900 -0.179 0.000 1.169 152 Y CA -0.424 57.567 58.100 -0.182 0.000 1.498 152 Y CB -0.375 37.946 38.460 -0.232 0.000 1.362 152 Y HN 0.129 nan 8.280 nan 0.000 0.494 153 K N 5.167 125.308 120.400 -0.432 0.000 2.507 153 K HA 0.284 4.604 4.320 -0.001 0.000 0.252 153 K C -0.676 175.698 176.600 -0.377 0.000 0.943 153 K CA -1.064 55.020 56.287 -0.339 0.000 0.808 153 K CB 1.761 34.161 32.500 -0.167 0.000 1.142 153 K HN 0.435 nan 8.250 nan 0.000 0.426 154 K N 1.090 121.262 120.400 -0.380 0.000 3.689 154 K HA -0.206 4.113 4.320 -0.001 0.000 0.276 154 K C -0.822 175.593 176.600 -0.307 0.000 0.932 154 K CA 0.213 56.329 56.287 -0.285 0.000 0.758 154 K CB -1.677 30.724 32.500 -0.166 0.000 1.500 154 K HN 0.605 nan 8.250 nan 0.000 0.448 155 c N 1.173 119.484 118.600 -0.482 0.000 2.358 155 c HA 0.496 5.066 4.570 -0.001 0.000 0.342 155 c C -0.753 173.197 174.090 -0.234 0.000 1.234 155 c CA -1.378 54.688 56.329 -0.438 0.000 1.969 155 c CB 0.455 42.419 42.510 -0.909 0.000 2.346 155 c HN 0.498 nan 8.230 nan 0.000 0.525 156 P HA 0.291 nan 4.420 nan 0.000 0.277 156 P C 0.285 177.651 177.300 0.109 0.000 1.276 156 P CA 0.091 63.196 63.100 0.008 0.000 0.788 156 P CB 0.270 31.990 31.700 0.032 0.000 1.114 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 62.983 63.100 -0.196 0.000 0.800 159 P CB 0.000 31.574 31.700 -0.210 0.000 0.726