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 2zhh_1_A DATA FIRST_RESID 10 DATA SEQUENCE ALLTPGEVAK RSGVAVSALH FYESKGLITS IRNSGNQRRY KRDVLRYVAI DATA SEQUENCE IKIAQRIGIP LATIGEAFGV XXXXXTLSAK EWKQLSSQWR EELDRRIHTL DATA SEQUENCE VALRDELDGC IGCGCLSRSD CPLRN 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.604 177.584 0.033 0.000 1.274 10 A CA 0.000 52.051 52.037 0.024 0.000 0.836 10 A CB 0.000 19.011 19.000 0.018 0.000 0.831 11 L N 2.437 123.680 121.223 0.035 0.000 2.287 11 L HA 0.580 4.922 4.340 0.003 0.000 0.287 11 L C -0.778 176.129 176.870 0.062 0.000 1.022 11 L CA 0.058 54.927 54.840 0.049 0.000 0.814 11 L CB 0.679 42.760 42.059 0.037 0.000 1.217 11 L HN 0.482 nan 8.230 nan 0.000 0.420 12 L N 2.189 123.467 121.223 0.091 0.000 2.307 12 L HA 0.390 4.732 4.340 0.003 0.000 0.282 12 L C 0.949 177.891 176.870 0.120 0.000 1.051 12 L CA -0.406 54.484 54.840 0.082 0.000 0.804 12 L CB 1.839 43.934 42.059 0.060 0.000 1.197 12 L HN 0.592 nan 8.230 nan 0.000 0.431 13 T N 1.763 116.363 114.554 0.077 0.000 2.898 13 T HA 0.162 4.514 4.350 0.003 0.000 0.301 13 T C -1.649 173.091 174.700 0.067 0.000 1.049 13 T CA -1.262 60.892 62.100 0.090 0.000 1.095 13 T CB 1.273 70.172 68.868 0.052 0.000 0.976 13 T HN 0.353 nan 8.240 nan 0.000 0.539 14 P HA -0.032 nan 4.420 nan 0.000 0.215 14 P C 1.570 178.828 177.300 -0.071 0.000 1.157 14 P CA 1.542 64.650 63.100 0.013 0.000 0.874 14 P CB -0.321 31.478 31.700 0.166 0.000 0.790 15 G N -0.740 108.051 108.800 -0.015 0.000 2.462 15 G HA2 -0.274 3.688 3.960 0.003 0.000 0.220 15 G HA3 -0.274 3.688 3.960 0.003 0.000 0.220 15 G C 1.576 176.451 174.900 -0.042 0.000 1.121 15 G CA 0.776 45.858 45.100 -0.031 0.000 0.758 15 G HN 0.285 nan 8.290 nan 0.000 0.559 16 E N -0.397 119.781 120.200 -0.036 0.000 2.033 16 E HA -0.030 4.322 4.350 0.003 0.000 0.189 16 E C 2.754 179.320 176.600 -0.057 0.000 0.979 16 E CA 0.707 57.088 56.400 -0.032 0.000 0.802 16 E CB -0.058 29.637 29.700 -0.009 0.000 0.763 16 E HN 0.170 nan 8.360 nan 0.000 0.449 17 V N 1.329 121.180 119.914 -0.104 0.000 2.332 17 V HA -0.331 3.791 4.120 0.003 0.000 0.248 17 V C 2.254 178.278 176.094 -0.116 0.000 1.055 17 V CA 1.853 64.069 62.300 -0.140 0.000 1.038 17 V CB -0.957 30.668 31.823 -0.330 0.000 0.651 17 V HN 0.412 nan 8.190 nan 0.000 0.450 18 A N 0.558 123.300 122.820 -0.129 0.000 1.834 18 A HA -0.267 4.055 4.320 0.003 0.000 0.216 18 A C 2.514 180.063 177.584 -0.058 0.000 1.203 18 A CA 3.184 55.163 52.037 -0.097 0.000 0.621 18 A CB -1.137 17.803 19.000 -0.100 0.000 0.841 18 A HN 0.509 nan 8.150 nan 0.000 0.446 19 K N -0.137 120.235 120.400 -0.047 0.000 2.218 19 K HA -0.179 4.143 4.320 0.003 0.000 0.205 19 K C 1.982 178.569 176.600 -0.022 0.000 1.046 19 K CA 2.037 58.306 56.287 -0.031 0.000 0.933 19 K CB -0.679 31.806 32.500 -0.025 0.000 0.728 19 K HN 0.691 nan 8.250 nan 0.000 0.454 20 R N -0.150 120.336 120.500 -0.024 0.000 2.312 20 R HA 0.066 4.408 4.340 0.003 0.000 0.205 20 R C 1.945 178.241 176.300 -0.007 0.000 0.904 20 R CA 0.948 57.039 56.100 -0.014 0.000 1.052 20 R CB 0.464 30.757 30.300 -0.012 0.000 1.014 20 R HN 0.577 nan 8.270 nan 0.000 0.503 21 S N -1.446 114.249 115.700 -0.009 0.000 2.559 21 S HA 0.192 4.663 4.470 0.003 0.000 0.226 21 S C 1.305 175.914 174.600 0.015 0.000 1.000 21 S CA 0.184 58.391 58.200 0.012 0.000 0.948 21 S CB 1.119 64.333 63.200 0.023 0.000 0.870 21 S HN 0.339 nan 8.310 nan 0.000 0.497 22 G N 1.173 109.972 108.800 -0.001 0.000 2.153 22 G HA2 -0.237 3.725 3.960 0.003 0.000 0.252 22 G HA3 -0.237 3.725 3.960 0.003 0.000 0.252 22 G C 0.098 174.996 174.900 -0.004 0.000 0.994 22 G CA 0.426 45.525 45.100 -0.001 0.000 0.698 22 G HN 1.588 nan 8.290 nan 0.000 0.521 23 V N -3.147 116.757 119.914 -0.017 0.000 2.864 23 V HA 0.965 5.087 4.120 0.003 0.000 0.314 23 V C 0.628 176.674 176.094 -0.081 0.000 1.073 23 V CA -0.866 61.410 62.300 -0.040 0.000 0.956 23 V CB 1.478 33.279 31.823 -0.038 0.000 1.023 23 V HN 1.677 nan 8.190 nan 0.000 0.435 24 A N 2.250 125.011 122.820 -0.099 0.000 2.466 24 A HA 0.484 4.806 4.320 0.003 0.000 0.238 24 A C 1.249 178.730 177.584 -0.172 0.000 1.074 24 A CA 0.327 52.292 52.037 -0.119 0.000 0.774 24 A CB 0.483 19.416 19.000 -0.111 0.000 1.015 24 A HN 1.322 nan 8.150 nan 0.000 0.498 25 V N 2.134 121.938 119.914 -0.184 0.000 2.332 25 V HA -0.265 3.857 4.120 0.003 0.000 0.248 25 V C 2.908 178.745 176.094 -0.428 0.000 1.055 25 V CA 2.781 64.937 62.300 -0.240 0.000 1.038 25 V CB -1.107 30.597 31.823 -0.199 0.000 0.651 25 V HN 1.187 nan 8.190 nan 0.000 0.450 26 S N 1.161 116.590 115.700 -0.452 0.000 2.402 26 S HA -0.246 4.226 4.470 0.003 0.000 0.233 26 S C 2.029 176.491 174.600 -0.229 0.000 1.030 26 S CA 1.655 59.573 58.200 -0.470 0.000 1.003 26 S CB -0.545 62.511 63.200 -0.239 0.000 0.813 26 S HN 0.617 nan 8.310 nan 0.000 0.477 27 A N 1.568 124.245 122.820 -0.238 0.000 1.897 27 A HA 0.207 4.528 4.320 0.003 0.000 0.215 27 A C 2.185 179.497 177.584 -0.454 0.000 1.181 27 A CA 1.326 53.139 52.037 -0.374 0.000 0.620 27 A CB -0.789 17.901 19.000 -0.517 0.000 0.821 27 A HN 0.492 nan 8.150 nan 0.000 0.443 28 L N -0.481 120.602 121.223 -0.234 0.000 2.191 28 L HA -0.184 4.158 4.340 0.003 0.000 0.212 28 L C 2.300 179.337 176.870 0.280 0.000 1.103 28 L CA 1.782 56.634 54.840 0.020 0.000 0.769 28 L CB -0.941 41.102 42.059 -0.025 0.000 0.908 28 L HN 0.534 nan 8.230 nan 0.000 0.438 29 H N -2.419 116.705 119.070 0.091 0.000 2.276 29 H HA -0.194 4.364 4.556 0.003 0.000 0.301 29 H C 2.110 177.574 175.328 0.226 0.000 1.073 29 H CA 1.203 57.336 56.048 0.141 0.000 1.311 29 H CB -0.104 29.704 29.762 0.078 0.000 1.379 29 H HN 0.183 nan 8.280 nan 0.000 0.494 30 F N 1.692 121.726 119.950 0.140 0.000 2.043 30 F HA -0.303 4.225 4.527 0.002 0.000 0.297 30 F C 1.978 177.931 175.800 0.255 0.000 1.121 30 F CA 1.530 59.603 58.000 0.121 0.000 1.199 30 F CB -1.287 37.722 39.000 0.014 0.000 0.968 30 F HN 0.216 nan 8.300 nan 0.000 0.478 31 Y N -0.242 120.199 120.300 0.235 0.000 2.538 31 Y HA -0.237 4.315 4.550 0.003 0.000 0.287 31 Y C 2.429 178.429 175.900 0.166 0.000 1.157 31 Y CA 0.776 58.937 58.100 0.103 0.000 1.338 31 Y CB -0.288 38.234 38.460 0.104 0.000 0.970 31 Y HN 0.325 nan 8.280 nan 0.000 0.564 32 E N -0.021 120.395 120.200 0.360 0.000 2.251 32 E HA -0.107 4.245 4.350 0.003 0.000 0.194 32 E C 2.234 178.950 176.600 0.194 0.000 0.964 32 E CA 0.706 57.249 56.400 0.238 0.000 0.868 32 E CB 0.163 29.985 29.700 0.203 0.000 0.828 32 E HN 0.331 nan 8.360 nan 0.000 0.481 33 S N 0.526 116.379 115.700 0.254 0.000 2.368 33 S HA -0.080 4.392 4.470 0.003 0.000 0.224 33 S C 1.762 176.492 174.600 0.218 0.000 1.029 33 S CA 0.767 59.097 58.200 0.217 0.000 0.988 33 S CB -0.147 63.207 63.200 0.256 0.000 0.838 33 S HN -0.062 nan 8.310 nan 0.000 0.462 34 K N 1.804 122.368 120.400 0.274 0.000 2.569 34 K HA 0.327 4.648 4.320 0.003 0.000 0.193 34 K C 0.942 177.636 176.600 0.156 0.000 1.026 34 K CA 0.258 56.664 56.287 0.198 0.000 1.093 34 K CB -0.877 31.711 32.500 0.146 0.000 0.849 34 K HN 0.593 nan 8.250 nan 0.000 0.509 35 G N 1.177 110.068 108.800 0.152 0.000 2.393 35 G HA2 -0.262 3.699 3.960 0.003 0.000 0.299 35 G HA3 -0.262 3.699 3.960 0.003 0.000 0.299 35 G C 0.415 175.398 174.900 0.139 0.000 0.990 35 G CA 0.500 45.671 45.100 0.119 0.000 1.118 35 G HN 0.394 nan 8.290 nan 0.000 0.513 36 L N -0.915 120.408 121.223 0.167 0.000 2.425 36 L HA 0.423 4.765 4.340 0.003 0.000 0.215 36 L C 1.616 178.527 176.870 0.068 0.000 1.065 36 L CA 0.693 55.667 54.840 0.223 0.000 0.842 36 L CB -0.041 42.174 42.059 0.260 0.000 1.033 36 L HN 0.631 nan 8.230 nan 0.000 0.474 37 I N -3.495 117.111 120.570 0.060 0.000 3.074 37 I HA 0.663 4.835 4.170 0.003 0.000 0.310 37 I C -0.950 175.148 176.117 -0.032 0.000 1.153 37 I CA -0.503 60.768 61.300 -0.048 0.000 0.993 37 I CB 2.410 40.484 38.000 0.124 0.000 1.237 37 I HN -0.236 nan 8.210 nan 0.000 0.443 38 T N 0.452 114.934 114.554 -0.121 0.000 2.883 38 T HA 0.668 5.020 4.350 0.003 0.000 0.301 38 T C -0.441 174.056 174.700 -0.338 0.000 1.158 38 T CA -0.746 61.251 62.100 -0.171 0.000 1.007 38 T CB 1.602 70.383 68.868 -0.143 0.000 1.186 38 T HN 0.908 nan 8.240 nan 0.000 0.499 39 S N -0.000 115.469 115.700 -0.384 0.000 2.726 39 S HA 0.823 5.294 4.470 0.003 0.000 0.308 39 S C -1.027 173.416 174.600 -0.263 0.000 1.115 39 S CA -0.954 56.946 58.200 -0.501 0.000 0.965 39 S CB 0.812 63.620 63.200 -0.654 0.000 1.145 39 S HN 0.524 nan 8.310 nan 0.000 0.532 40 I N 1.157 121.597 120.570 -0.216 0.000 2.668 40 I HA 0.376 4.547 4.170 0.003 0.000 0.276 40 I C 0.344 176.407 176.117 -0.090 0.000 1.139 40 I CA -0.394 60.832 61.300 -0.123 0.000 1.133 40 I CB 0.673 38.619 38.000 -0.090 0.000 1.327 40 I HN 0.568 nan 8.210 nan 0.000 0.520 41 R N 2.498 122.948 120.500 -0.084 0.000 2.802 41 R HA 0.177 4.519 4.340 0.003 0.000 0.264 41 R C 0.017 176.295 176.300 -0.037 0.000 0.996 41 R CA 0.454 56.520 56.100 -0.056 0.000 1.123 41 R CB 0.146 30.416 30.300 -0.051 0.000 0.996 41 R HN 0.560 nan 8.270 nan 0.000 0.444 42 N N -1.720 116.966 118.700 -0.024 0.000 2.815 42 N HA 0.031 4.773 4.740 0.003 0.000 0.253 42 N C -1.551 173.953 175.510 -0.009 0.000 1.202 42 N CA -0.106 52.934 53.050 -0.016 0.000 0.925 42 N CB 1.516 39.995 38.487 -0.012 0.000 1.622 42 N HN 0.521 nan 8.380 nan 0.000 0.497 43 S N 1.235 116.930 115.700 -0.008 0.000 3.378 43 S HA 0.004 4.476 4.470 0.003 0.000 0.365 43 S C 0.788 175.386 174.600 -0.004 0.000 0.951 43 S CA 1.232 59.429 58.200 -0.004 0.000 1.274 43 S CB -2.053 61.146 63.200 -0.001 0.000 0.915 43 S HN 1.694 nan 8.310 nan 0.000 0.513 44 G N 1.654 110.450 108.800 -0.006 0.000 2.467 44 G HA2 0.015 3.977 3.960 0.003 0.000 0.242 44 G HA3 0.015 3.977 3.960 0.003 0.000 0.242 44 G C 0.103 174.999 174.900 -0.007 0.000 1.127 44 G CA 0.144 45.240 45.100 -0.005 0.000 0.924 44 G HN 2.090 nan 8.290 nan 0.000 0.499 45 N N -2.148 116.544 118.700 -0.013 0.000 2.661 45 N HA -0.275 4.467 4.740 0.003 0.000 0.249 45 N C 0.467 175.968 175.510 -0.015 0.000 1.142 45 N CA 1.994 55.033 53.050 -0.019 0.000 0.727 45 N CB -1.042 37.432 38.487 -0.022 0.000 1.099 45 N HN 0.900 nan 8.380 nan 0.000 0.558 46 Q N 1.243 121.039 119.800 -0.006 0.000 2.546 46 Q HA 0.129 4.471 4.340 0.003 0.000 0.237 46 Q C 0.105 176.107 176.000 0.003 0.000 1.333 46 Q CA 0.217 56.024 55.803 0.005 0.000 0.877 46 Q CB 0.022 28.766 28.738 0.009 0.000 1.629 46 Q HN 0.392 nan 8.270 nan 0.000 0.549 47 R N 1.726 122.228 120.500 0.002 0.000 2.924 47 R HA 0.277 4.619 4.340 0.003 0.000 0.272 47 R C -0.138 176.177 176.300 0.024 0.000 1.012 47 R CA 0.167 56.257 56.100 -0.017 0.000 1.171 47 R CB 0.418 30.709 30.300 -0.014 0.000 1.086 47 R HN 0.326 nan 8.270 nan 0.000 0.489 48 R N -0.259 120.226 120.500 -0.025 0.000 2.753 48 R HA 0.282 4.624 4.340 0.003 0.000 0.272 48 R C -1.915 174.377 176.300 -0.013 0.000 1.034 48 R CA -0.566 55.585 56.100 0.085 0.000 0.869 48 R CB 0.692 31.022 30.300 0.050 0.000 1.264 48 R HN 0.459 nan 8.270 nan 0.000 0.481 49 Y N 0.414 120.716 120.300 0.003 0.000 2.621 49 Y HA 0.595 5.146 4.550 0.003 0.000 0.334 49 Y C 0.194 176.088 175.900 -0.009 0.000 1.074 49 Y CA -0.805 57.292 58.100 -0.006 0.000 1.149 49 Y CB 1.531 39.994 38.460 0.005 0.000 1.302 49 Y HN 0.149 nan 8.280 nan 0.000 0.501 50 K N 0.747 121.235 120.400 0.147 0.000 2.123 50 K HA 0.325 4.646 4.320 0.003 0.000 0.259 50 K C 0.794 177.445 176.600 0.084 0.000 0.960 50 K CA -0.845 55.488 56.287 0.077 0.000 0.872 50 K CB 1.411 33.926 32.500 0.024 0.000 1.079 50 K HN 0.556 nan 8.250 nan 0.000 0.440 51 R N 1.992 122.529 120.500 0.063 0.000 2.196 51 R HA -0.246 4.096 4.340 0.003 0.000 0.244 51 R C 1.559 177.905 176.300 0.077 0.000 1.121 51 R CA 2.556 58.691 56.100 0.059 0.000 0.930 51 R CB -0.878 29.448 30.300 0.044 0.000 0.890 51 R HN 0.915 nan 8.270 nan 0.000 0.435 52 D N 0.551 121.004 120.400 0.090 0.000 2.172 52 D HA -0.149 4.493 4.640 0.003 0.000 0.196 52 D C 1.868 178.301 176.300 0.222 0.000 0.999 52 D CA 1.313 55.401 54.000 0.147 0.000 0.856 52 D CB -0.888 40.023 40.800 0.184 0.000 0.934 52 D HN 0.142 nan 8.370 nan 0.000 0.453 53 V N 0.432 120.435 119.914 0.150 0.000 2.363 53 V HA -0.293 3.829 4.120 0.003 0.000 0.254 53 V C 2.523 178.734 176.094 0.195 0.000 1.074 53 V CA 1.449 63.837 62.300 0.146 0.000 1.069 53 V CB -0.449 31.464 31.823 0.150 0.000 0.659 53 V HN 0.233 nan 8.190 nan 0.000 0.455 54 L N -0.536 120.766 121.223 0.132 0.000 2.012 54 L HA -0.200 4.142 4.340 0.003 0.000 0.210 54 L C 2.578 179.522 176.870 0.123 0.000 1.073 54 L CA 2.521 57.420 54.840 0.097 0.000 0.748 54 L CB -1.742 40.349 42.059 0.052 0.000 0.891 54 L HN 0.364 nan 8.230 nan 0.000 0.431 55 R N -0.742 119.836 120.500 0.130 0.000 2.096 55 R HA -0.217 4.125 4.340 0.003 0.000 0.240 55 R C 2.328 178.693 176.300 0.108 0.000 1.139 55 R CA 1.678 57.822 56.100 0.073 0.000 0.952 55 R CB -0.597 29.725 30.300 0.037 0.000 0.854 55 R HN 0.275 nan 8.270 nan 0.000 0.436 56 Y N -0.712 119.633 120.300 0.075 0.000 2.049 56 Y HA -0.267 4.284 4.550 0.002 0.000 0.277 56 Y C 2.320 178.333 175.900 0.189 0.000 1.143 56 Y CA 1.664 59.849 58.100 0.142 0.000 1.115 56 Y CB -0.576 37.901 38.460 0.029 0.000 0.975 56 Y HN -0.144 nan 8.280 nan 0.000 0.487 57 V N 0.113 120.220 119.914 0.322 0.000 2.380 57 V HA -0.400 3.722 4.120 0.003 0.000 0.251 57 V C 2.418 178.607 176.094 0.160 0.000 1.063 57 V CA 1.671 64.108 62.300 0.229 0.000 1.055 57 V CB -1.632 30.340 31.823 0.248 0.000 0.657 57 V HN 0.520 nan 8.190 nan 0.000 0.455 58 A N 0.373 123.273 122.820 0.133 0.000 1.858 58 A HA -0.182 4.139 4.320 0.003 0.000 0.216 58 A C 2.201 179.840 177.584 0.092 0.000 1.190 58 A CA 2.160 54.241 52.037 0.073 0.000 0.617 58 A CB -0.567 18.442 19.000 0.015 0.000 0.827 58 A HN 0.503 nan 8.150 nan 0.000 0.443 59 I N -0.150 120.508 120.570 0.146 0.000 2.208 59 I HA -0.279 3.892 4.170 0.003 0.000 0.245 59 I C 2.348 178.608 176.117 0.239 0.000 1.097 59 I CA 1.391 62.869 61.300 0.298 0.000 1.363 59 I CB -0.497 37.771 38.000 0.447 0.000 1.051 59 I HN 0.332 nan 8.210 nan 0.000 0.413 60 I N 0.978 121.637 120.570 0.149 0.000 2.118 60 I HA -0.344 3.828 4.170 0.003 0.000 0.241 60 I C 2.603 178.625 176.117 -0.158 0.000 1.070 60 I CA 1.700 62.941 61.300 -0.098 0.000 1.327 60 I CB -0.548 37.281 38.000 -0.284 0.000 1.034 60 I HN 0.238 nan 8.210 nan 0.000 0.405 61 K N 0.929 121.301 120.400 -0.046 0.000 2.009 61 K HA -0.173 4.148 4.320 0.003 0.000 0.210 61 K C 2.090 178.670 176.600 -0.033 0.000 1.049 61 K CA 1.577 57.855 56.287 -0.016 0.000 0.929 61 K CB -0.364 32.166 32.500 0.049 0.000 0.714 61 K HN 0.306 nan 8.250 nan 0.000 0.440 62 I N 1.505 122.091 120.570 0.026 0.000 2.091 62 I HA -0.352 3.820 4.170 0.003 0.000 0.239 62 I C 2.694 178.777 176.117 -0.057 0.000 1.061 62 I CA 1.411 62.751 61.300 0.066 0.000 1.317 62 I CB -0.724 37.424 38.000 0.246 0.000 1.031 62 I HN 0.197 nan 8.210 nan 0.000 0.401 63 A N 0.505 123.192 122.820 -0.221 0.000 1.884 63 A HA -0.323 3.999 4.320 0.003 0.000 0.219 63 A C 2.268 179.547 177.584 -0.508 0.000 1.197 63 A CA 2.230 53.824 52.037 -0.739 0.000 0.637 63 A CB -0.918 17.303 19.000 -1.298 0.000 0.827 63 A HN 0.566 nan 8.150 nan 0.000 0.450 64 Q N -1.368 118.224 119.800 -0.346 0.000 2.061 64 Q HA -0.220 4.121 4.340 0.003 0.000 0.204 64 Q C 2.387 178.292 176.000 -0.159 0.000 0.984 64 Q CA 1.640 57.302 55.803 -0.235 0.000 0.846 64 Q CB -0.251 28.395 28.738 -0.153 0.000 0.902 64 Q HN 0.707 nan 8.270 nan 0.000 0.421 65 R N 0.702 121.135 120.500 -0.112 0.000 2.127 65 R HA -0.126 4.215 4.340 0.003 0.000 0.238 65 R C 1.917 178.173 176.300 -0.073 0.000 1.134 65 R CA 1.057 57.119 56.100 -0.063 0.000 0.975 65 R CB 0.019 30.305 30.300 -0.023 0.000 0.865 65 R HN 0.222 nan 8.270 nan 0.000 0.447 66 I N -0.432 120.071 120.570 -0.111 0.000 3.291 66 I HA 0.085 4.257 4.170 0.003 0.000 0.279 66 I C 1.449 177.493 176.117 -0.123 0.000 1.294 66 I CA 1.301 62.543 61.300 -0.096 0.000 1.428 66 I CB -0.795 37.148 38.000 -0.094 0.000 1.070 66 I HN 0.552 nan 8.210 nan 0.000 0.478 67 G N 1.413 110.121 108.800 -0.153 0.000 2.176 67 G HA2 -0.250 3.712 3.960 0.003 0.000 0.232 67 G HA3 -0.250 3.712 3.960 0.003 0.000 0.232 67 G C 0.177 174.969 174.900 -0.179 0.000 0.986 67 G CA -0.384 44.636 45.100 -0.133 0.000 0.643 67 G HN 0.265 nan 8.290 nan 0.000 0.522 68 I N 3.957 124.348 120.570 -0.299 0.000 2.598 68 I HA 0.260 4.432 4.170 0.003 0.000 0.284 68 I C -1.051 174.894 176.117 -0.286 0.000 1.140 68 I CA -2.034 59.050 61.300 -0.360 0.000 1.420 68 I CB 0.359 37.908 38.000 -0.750 0.000 1.387 68 I HN -0.008 nan 8.210 nan 0.000 0.553 69 P HA -0.070 nan 4.420 nan 0.000 0.267 69 P C 0.808 178.009 177.300 -0.165 0.000 1.200 69 P CA -0.366 62.653 63.100 -0.135 0.000 0.772 69 P CB 0.806 32.460 31.700 -0.078 0.000 0.855 70 L N 3.474 124.612 121.223 -0.141 0.000 2.127 70 L HA -0.206 4.136 4.340 0.003 0.000 0.211 70 L C 2.318 179.121 176.870 -0.111 0.000 1.089 70 L CA 2.379 57.121 54.840 -0.162 0.000 0.757 70 L CB -1.591 40.379 42.059 -0.147 0.000 0.899 70 L HN 0.502 nan 8.230 nan 0.000 0.434 71 A N -0.955 121.831 122.820 -0.056 0.000 1.832 71 A HA -0.235 4.087 4.320 0.003 0.000 0.214 71 A C 2.285 179.857 177.584 -0.020 0.000 1.200 71 A CA 2.591 54.619 52.037 -0.015 0.000 0.610 71 A CB -1.531 17.473 19.000 0.006 0.000 0.842 71 A HN 0.585 nan 8.150 nan 0.000 0.444 72 T N -1.249 113.286 114.554 -0.032 0.000 2.896 72 T HA -0.168 4.183 4.350 0.003 0.000 0.270 72 T C 1.634 176.327 174.700 -0.011 0.000 1.104 72 T CA 1.453 63.547 62.100 -0.011 0.000 1.115 72 T CB -0.647 68.211 68.868 -0.017 0.000 0.843 72 T HN 0.257 nan 8.240 nan 0.000 0.523 73 I N 2.137 122.646 120.570 -0.103 0.000 2.133 73 I HA 0.023 4.195 4.170 0.003 0.000 0.238 73 I C 3.060 179.095 176.117 -0.136 0.000 1.074 73 I CA 1.582 62.759 61.300 -0.205 0.000 1.342 73 I CB -1.910 35.891 38.000 -0.331 0.000 1.053 73 I HN 0.450 nan 8.210 nan 0.000 0.404 74 G N 0.766 109.576 108.800 0.017 0.000 2.469 74 G HA2 -0.251 3.711 3.960 0.003 0.000 0.219 74 G HA3 -0.251 3.711 3.960 0.003 0.000 0.219 74 G C 1.530 176.543 174.900 0.189 0.000 1.150 74 G CA 0.671 45.888 45.100 0.196 0.000 0.763 74 G HN 0.477 nan 8.290 nan 0.000 0.561 75 E N 0.611 120.875 120.200 0.106 0.000 2.058 75 E HA -0.135 4.217 4.350 0.003 0.000 0.194 75 E C 2.852 179.518 176.600 0.110 0.000 0.997 75 E CA 1.007 57.464 56.400 0.096 0.000 0.801 75 E CB -0.250 29.488 29.700 0.063 0.000 0.746 75 E HN 0.437 nan 8.360 nan 0.000 0.450 76 A N 0.365 123.245 122.820 0.101 0.000 2.168 76 A HA -0.036 4.285 4.320 0.003 0.000 0.215 76 A C 1.609 179.301 177.584 0.179 0.000 1.152 76 A CA 0.445 52.529 52.037 0.078 0.000 0.716 76 A CB -0.510 18.524 19.000 0.056 0.000 0.794 76 A HN 0.229 nan 8.150 nan 0.000 0.465 77 F N -0.813 119.202 119.950 0.109 0.000 2.773 77 F HA 0.089 4.617 4.527 0.002 0.000 0.304 77 F C 2.075 177.931 175.800 0.094 0.000 1.129 77 F CA -0.020 58.051 58.000 0.118 0.000 1.378 77 F CB 0.409 39.509 39.000 0.168 0.000 1.095 77 F HN 0.423 nan 8.300 nan 0.000 0.565 78 G N -0.137 108.810 108.800 0.244 0.000 2.510 78 G HA2 0.047 4.009 3.960 0.003 0.000 0.212 78 G HA3 0.047 4.009 3.960 0.003 0.000 0.212 78 G C 0.742 175.702 174.900 0.101 0.000 1.151 78 G CA 0.147 45.335 45.100 0.145 0.000 0.817 78 G HN -0.008 nan 8.290 nan 0.000 0.534 86 L N 1.930 123.152 121.223 -0.001 0.000 3.954 86 L HA -0.104 4.237 4.340 0.003 0.000 0.462 86 L C 0.976 177.842 176.870 -0.008 0.000 1.195 86 L CA 0.847 55.657 54.840 -0.049 0.000 0.739 86 L CB -2.079 39.884 42.059 -0.159 0.000 1.599 86 L HN 0.758 nan 8.230 nan 0.000 0.838 87 S N -0.539 115.170 115.700 0.014 0.000 2.585 87 S HA 0.551 5.022 4.470 0.003 0.000 0.273 87 S C 1.745 176.380 174.600 0.058 0.000 1.339 87 S CA -0.079 58.136 58.200 0.024 0.000 1.028 87 S CB 1.442 64.654 63.200 0.021 0.000 0.906 87 S HN 0.613 nan 8.310 nan 0.000 0.528 88 A N 3.810 126.666 122.820 0.060 0.000 2.093 88 A HA -0.062 4.259 4.320 0.003 0.000 0.222 88 A C 2.238 179.902 177.584 0.133 0.000 1.162 88 A CA 2.379 54.491 52.037 0.124 0.000 0.655 88 A CB -1.514 17.537 19.000 0.085 0.000 0.805 88 A HN 1.099 nan 8.150 nan 0.000 0.461 89 K N -1.228 119.212 120.400 0.067 0.000 2.001 89 K HA -0.023 4.298 4.320 0.003 0.000 0.208 89 K C 2.195 178.804 176.600 0.014 0.000 1.048 89 K CA 2.313 58.617 56.287 0.030 0.000 0.932 89 K CB -1.630 30.878 32.500 0.014 0.000 0.715 89 K HN 0.816 nan 8.250 nan 0.000 0.437 90 E N 0.337 120.554 120.200 0.028 0.000 2.038 90 E HA -0.221 4.131 4.350 0.003 0.000 0.195 90 E C 1.952 178.550 176.600 -0.003 0.000 1.000 90 E CA 1.658 58.062 56.400 0.006 0.000 0.803 90 E CB -1.294 28.418 29.700 0.021 0.000 0.750 90 E HN 0.751 nan 8.360 nan 0.000 0.448 91 W N 1.777 123.006 121.300 -0.117 0.000 2.305 91 W HA -0.354 4.308 4.660 0.004 0.000 0.308 91 W C 2.590 179.010 176.519 -0.167 0.000 1.226 91 W CA 3.564 60.824 57.345 -0.143 0.000 1.253 91 W CB -0.424 28.982 29.460 -0.091 0.000 1.146 91 W HN 0.446 nan 8.180 nan 0.000 0.507 92 K N 0.960 121.245 120.400 -0.192 0.000 2.089 92 K HA -0.285 4.037 4.320 0.003 0.000 0.210 92 K C 1.863 178.216 176.600 -0.411 0.000 1.048 92 K CA 2.273 58.380 56.287 -0.301 0.000 0.926 92 K CB -1.276 31.155 32.500 -0.114 0.000 0.714 92 K HN 0.613 nan 8.250 nan 0.000 0.448 93 Q N -0.466 119.133 119.800 -0.335 0.000 1.856 93 Q HA -0.089 4.253 4.340 0.003 0.000 0.228 93 Q C 2.341 177.981 176.000 -0.600 0.000 0.987 93 Q CA 1.539 57.127 55.803 -0.359 0.000 0.873 93 Q CB -0.434 28.157 28.738 -0.246 0.000 0.928 93 Q HN 0.475 nan 8.270 nan 0.000 0.425 94 L N 0.761 121.531 121.223 -0.755 0.000 2.054 94 L HA -0.319 4.022 4.340 0.003 0.000 0.220 94 L C 2.527 178.384 176.870 -1.687 0.000 1.081 94 L CA 2.131 56.111 54.840 -1.434 0.000 0.780 94 L CB -1.608 39.534 42.059 -1.529 0.000 0.893 94 L HN 0.266 nan 8.230 nan 0.000 0.438 95 S N -0.997 113.853 115.700 -1.417 0.000 2.374 95 S HA -0.241 4.230 4.470 0.003 0.000 0.227 95 S C 2.101 176.330 174.600 -0.619 0.000 1.037 95 S CA 1.878 59.327 58.200 -1.251 0.000 1.024 95 S CB -0.366 61.709 63.200 -1.875 0.000 0.861 95 S HN 0.537 nan 8.310 nan 0.000 0.456 96 S N 1.358 116.733 115.700 -0.541 0.000 2.325 96 S HA -0.026 4.445 4.470 0.003 0.000 0.214 96 S C 2.054 176.522 174.600 -0.220 0.000 1.031 96 S CA 1.094 59.113 58.200 -0.302 0.000 0.972 96 S CB -0.637 62.410 63.200 -0.255 0.000 0.908 96 S HN 0.671 nan 8.310 nan 0.000 0.453 97 Q N -0.005 119.625 119.800 -0.283 0.000 2.173 97 Q HA -0.203 4.139 4.340 0.003 0.000 0.208 97 Q C 1.909 177.914 176.000 0.009 0.000 0.989 97 Q CA 1.694 57.400 55.803 -0.161 0.000 0.872 97 Q CB -0.269 28.336 28.738 -0.222 0.000 0.909 97 Q HN 0.576 nan 8.270 nan 0.000 0.420 98 W N 0.813 122.015 121.300 -0.163 0.000 2.407 98 W HA -0.017 4.644 4.660 0.002 0.000 0.305 98 W C 2.310 178.762 176.519 -0.112 0.000 1.196 98 W CA 0.527 57.787 57.345 -0.142 0.000 1.311 98 W CB -0.946 28.410 29.460 -0.174 0.000 1.135 98 W HN 0.201 nan 8.180 nan 0.000 0.514 99 R N 1.142 121.704 120.500 0.103 0.000 2.088 99 R HA -0.229 4.113 4.340 0.003 0.000 0.232 99 R C 2.111 178.430 176.300 0.031 0.000 1.136 99 R CA 2.219 58.343 56.100 0.041 0.000 0.926 99 R CB -0.933 29.359 30.300 -0.012 0.000 0.837 99 R HN 0.160 nan 8.270 nan 0.000 0.429 100 E N 0.140 120.347 120.200 0.012 0.000 2.169 100 E HA -0.281 4.070 4.350 0.003 0.000 0.202 100 E C 1.832 178.452 176.600 0.034 0.000 1.016 100 E CA 1.798 58.207 56.400 0.015 0.000 0.817 100 E CB -0.042 29.655 29.700 -0.005 0.000 0.736 100 E HN 0.481 nan 8.360 nan 0.000 0.462 101 E N 0.375 120.605 120.200 0.050 0.000 2.028 101 E HA -0.158 4.193 4.350 0.003 0.000 0.190 101 E C 2.364 178.981 176.600 0.029 0.000 0.984 101 E CA 0.670 57.097 56.400 0.046 0.000 0.800 101 E CB -0.161 29.579 29.700 0.067 0.000 0.758 101 E HN 0.346 nan 8.360 nan 0.000 0.448 102 L N 1.388 122.627 121.223 0.026 0.000 1.997 102 L HA -0.278 4.064 4.340 0.003 0.000 0.216 102 L C 2.377 179.248 176.870 0.001 0.000 1.074 102 L CA 2.071 56.913 54.840 0.004 0.000 0.763 102 L CB -0.441 41.622 42.059 0.006 0.000 0.890 102 L HN 0.221 nan 8.230 nan 0.000 0.434 103 D N -0.257 120.150 120.400 0.011 0.000 2.116 103 D HA -0.253 4.389 4.640 0.003 0.000 0.193 103 D C 2.352 178.697 176.300 0.073 0.000 0.998 103 D CA 2.143 56.150 54.000 0.013 0.000 0.836 103 D CB 0.105 40.933 40.800 0.047 0.000 0.951 103 D HN 0.347 nan 8.370 nan 0.000 0.449 104 R N 0.831 121.384 120.500 0.088 0.000 2.096 104 R HA -0.147 4.195 4.340 0.003 0.000 0.240 104 R C 2.489 178.840 176.300 0.085 0.000 1.139 104 R CA 2.274 58.437 56.100 0.104 0.000 0.952 104 R CB -1.351 28.982 30.300 0.056 0.000 0.854 104 R HN 0.386 nan 8.270 nan 0.000 0.436 105 R N -0.002 120.521 120.500 0.038 0.000 2.070 105 R HA 0.006 4.347 4.340 0.003 0.000 0.233 105 R C 2.475 178.781 176.300 0.010 0.000 1.137 105 R CA 1.837 57.948 56.100 0.019 0.000 0.945 105 R CB -0.509 29.789 30.300 -0.004 0.000 0.845 105 R HN 0.520 nan 8.270 nan 0.000 0.430 106 I N 0.420 120.973 120.570 -0.028 0.000 2.143 106 I HA -0.417 3.755 4.170 0.003 0.000 0.245 106 I C 2.277 178.340 176.117 -0.090 0.000 1.068 106 I CA 1.661 62.906 61.300 -0.092 0.000 1.326 106 I CB -0.585 37.308 38.000 -0.178 0.000 1.028 106 I HN 0.410 nan 8.210 nan 0.000 0.412 107 H N 0.206 119.274 119.070 -0.003 0.000 2.423 107 H HA -0.094 4.464 4.556 0.003 0.000 0.297 107 H C 2.392 177.718 175.328 -0.003 0.000 1.075 107 H CA 1.865 57.911 56.048 -0.003 0.000 1.342 107 H CB -0.411 29.349 29.762 -0.003 0.000 1.395 107 H HN 0.370 nan 8.280 nan 0.000 0.530 108 T N 1.286 115.911 114.554 0.119 0.000 2.803 108 T HA -0.096 4.256 4.350 0.003 0.000 0.269 108 T C 2.390 177.114 174.700 0.041 0.000 1.052 108 T CA 0.851 62.988 62.100 0.063 0.000 1.136 108 T CB -0.177 68.715 68.868 0.040 0.000 0.864 108 T HN 0.195 nan 8.240 nan 0.000 0.467 109 L N 0.336 121.577 121.223 0.030 0.000 2.127 109 L HA 0.025 4.367 4.340 0.003 0.000 0.203 109 L C 2.658 179.539 176.870 0.018 0.000 1.080 109 L CA 0.506 55.355 54.840 0.014 0.000 0.768 109 L CB -0.605 41.453 42.059 -0.002 0.000 0.924 109 L HN 0.083 nan 8.230 nan 0.000 0.444 110 V N 0.469 120.398 119.914 0.025 0.000 2.392 110 V HA -0.326 3.795 4.120 0.003 0.000 0.249 110 V C 2.782 178.903 176.094 0.045 0.000 1.059 110 V CA 1.868 64.188 62.300 0.033 0.000 1.051 110 V CB -1.037 30.821 31.823 0.058 0.000 0.658 110 V HN 0.480 nan 8.190 nan 0.000 0.455 111 A N 0.128 122.982 122.820 0.057 0.000 1.858 111 A HA -0.196 4.126 4.320 0.003 0.000 0.216 111 A C 2.169 179.768 177.584 0.025 0.000 1.190 111 A CA 2.107 54.169 52.037 0.041 0.000 0.617 111 A CB -0.644 18.380 19.000 0.039 0.000 0.827 111 A HN 0.460 nan 8.150 nan 0.000 0.443 112 L N 0.132 121.368 121.223 0.021 0.000 2.083 112 L HA -0.121 4.220 4.340 0.003 0.000 0.209 112 L C 2.358 179.235 176.870 0.011 0.000 1.083 112 L CA 2.442 57.290 54.840 0.013 0.000 0.752 112 L CB -0.829 41.236 42.059 0.011 0.000 0.899 112 L HN 0.498 nan 8.230 nan 0.000 0.433 113 R N -0.508 120.000 120.500 0.012 0.000 2.083 113 R HA -0.198 4.144 4.340 0.003 0.000 0.237 113 R C 1.852 178.158 176.300 0.010 0.000 1.137 113 R CA 2.088 58.193 56.100 0.009 0.000 0.951 113 R CB -0.322 29.983 30.300 0.009 0.000 0.851 113 R HN 0.435 nan 8.270 nan 0.000 0.434 114 D N 0.265 120.673 120.400 0.014 0.000 2.117 114 D HA -0.149 4.493 4.640 0.003 0.000 0.198 114 D C 1.749 178.055 176.300 0.009 0.000 0.982 114 D CA 1.266 55.273 54.000 0.012 0.000 0.828 114 D CB -0.287 40.522 40.800 0.015 0.000 0.967 114 D HN 0.412 nan 8.370 nan 0.000 0.464 115 E N 0.234 120.439 120.200 0.009 0.000 2.097 115 E HA -0.169 4.183 4.350 0.003 0.000 0.196 115 E C 2.292 178.895 176.600 0.005 0.000 1.000 115 E CA 0.496 56.900 56.400 0.007 0.000 0.804 115 E CB -0.115 29.589 29.700 0.007 0.000 0.740 115 E HN 0.252 nan 8.360 nan 0.000 0.454 116 L N 0.992 122.219 121.223 0.006 0.000 1.976 116 L HA -0.233 4.109 4.340 0.003 0.000 0.209 116 L C 2.203 179.075 176.870 0.004 0.000 1.071 116 L CA 1.183 56.025 54.840 0.004 0.000 0.746 116 L CB -0.353 41.709 42.059 0.004 0.000 0.890 116 L HN 0.125 nan 8.230 nan 0.000 0.432 117 D N -0.186 120.217 120.400 0.005 0.000 2.157 117 D HA -0.223 4.419 4.640 0.003 0.000 0.191 117 D C 1.879 178.181 176.300 0.004 0.000 1.004 117 D CA 1.821 55.824 54.000 0.005 0.000 0.854 117 D CB -0.261 40.542 40.800 0.006 0.000 0.936 117 D HN 0.482 nan 8.370 nan 0.000 0.446 118 G N 0.117 108.920 108.800 0.004 0.000 2.414 118 G HA2 -0.235 3.727 3.960 0.003 0.000 0.215 118 G HA3 -0.235 3.727 3.960 0.003 0.000 0.215 118 G C 2.024 176.926 174.900 0.003 0.000 1.188 118 G CA 0.976 46.078 45.100 0.003 0.000 0.783 118 G HN 0.340 nan 8.290 nan 0.000 0.537 119 C N 0.648 119.949 119.300 0.003 0.000 2.411 119 C HA -0.011 4.451 4.460 0.003 0.000 0.279 119 C C 2.817 177.808 174.990 0.002 0.000 1.288 119 C CA 0.332 59.352 59.018 0.002 0.000 1.764 119 C CB -1.114 26.628 27.740 0.003 0.000 1.974 119 C HN 0.472 nan 8.230 nan 0.000 0.498 120 I N 1.375 121.946 120.570 0.002 0.000 2.074 120 I HA -0.257 3.915 4.170 0.003 0.000 0.238 120 I C 2.725 178.843 176.117 0.002 0.000 1.037 120 I CA 2.185 63.486 61.300 0.002 0.000 1.301 120 I CB -1.144 36.857 38.000 0.002 0.000 1.016 120 I HN 0.445 nan 8.210 nan 0.000 0.400 121 G N -0.673 108.128 108.800 0.002 0.000 2.498 121 G HA2 -0.247 3.715 3.960 0.003 0.000 0.219 121 G HA3 -0.247 3.715 3.960 0.003 0.000 0.219 121 G C 1.623 176.524 174.900 0.001 0.000 1.119 121 G CA 0.752 45.853 45.100 0.001 0.000 0.766 121 G HN 0.500 nan 8.290 nan 0.000 0.552 122 C N -0.519 118.782 119.300 0.001 0.000 6.319 122 C HA 0.483 4.945 4.460 0.003 0.000 0.286 122 C C 2.466 177.457 174.990 0.001 0.000 1.293 122 C CA 1.907 60.926 59.018 0.001 0.000 1.885 122 C CB -0.642 27.099 27.740 0.001 0.000 2.018 122 C HN 1.253 nan 8.230 nan 0.000 0.425 123 G N -0.818 107.983 108.800 0.001 0.000 2.140 123 G HA2 -0.244 3.718 3.960 0.003 0.000 0.211 123 G HA3 -0.244 3.718 3.960 0.003 0.000 0.211 123 G C 0.615 175.516 174.900 0.001 0.000 1.013 123 G CA 0.737 45.838 45.100 0.001 0.000 0.705 123 G HN 1.388 nan 8.290 nan 0.000 0.508 124 C N -1.197 118.104 119.300 0.001 0.000 2.504 124 C HA 0.605 5.066 4.460 0.003 0.000 0.279 124 C C 1.977 176.968 174.990 0.001 0.000 1.358 124 C CA 0.561 59.580 59.018 0.001 0.000 1.747 124 C CB -0.971 26.770 27.740 0.001 0.000 2.037 124 C HN 1.272 nan 8.230 nan 0.000 0.503 125 L N 0.829 122.053 121.223 0.001 0.000 3.742 125 L HA -0.217 4.125 4.340 0.003 0.000 0.431 125 L C 0.826 177.696 176.870 0.001 0.000 1.220 125 L CA 0.408 55.249 54.840 0.001 0.000 0.863 125 L CB -2.255 39.804 42.059 0.001 0.000 1.751 125 L HN 0.739 nan 8.230 nan 0.000 0.922 126 S N 0.472 116.173 115.700 0.001 0.000 2.465 126 S HA 0.276 4.747 4.470 0.003 0.000 0.280 126 S C 1.383 175.984 174.600 0.001 0.000 1.232 126 S CA 0.230 58.430 58.200 0.001 0.000 1.066 126 S CB 0.605 63.805 63.200 0.001 0.000 0.929 126 S HN 0.474 nan 8.310 nan 0.000 0.494 127 R N 2.610 123.111 120.500 0.001 0.000 2.117 127 R HA -0.169 4.173 4.340 0.003 0.000 0.243 127 R C 2.343 178.643 176.300 0.001 0.000 1.143 127 R CA 2.246 58.346 56.100 0.001 0.000 0.968 127 R CB -0.589 29.711 30.300 0.001 0.000 0.863 127 R HN 0.777 nan 8.270 nan 0.000 0.444 128 S N -0.129 115.572 115.700 0.001 0.000 2.345 128 S HA -0.126 4.345 4.470 0.003 0.000 0.220 128 S C 1.835 176.436 174.600 0.001 0.000 1.031 128 S CA 1.809 60.010 58.200 0.001 0.000 0.996 128 S CB -0.596 62.604 63.200 0.001 0.000 0.882 128 S HN 0.660 nan 8.310 nan 0.000 0.445 129 D N -1.138 119.262 120.400 0.001 0.000 2.454 129 D HA 0.298 4.940 4.640 0.003 0.000 0.214 129 D C 0.806 177.106 176.300 0.001 0.000 1.088 129 D CA 0.426 54.426 54.000 0.001 0.000 0.855 129 D CB -0.784 40.016 40.800 0.001 0.000 1.025 129 D HN 0.608 nan 8.370 nan 0.000 0.502 130 C N 3.030 122.330 119.300 0.001 0.000 2.663 130 C HA 0.263 4.725 4.460 0.003 0.000 0.379 130 C C -0.281 174.710 174.990 0.002 0.000 1.255 130 C CA -0.944 58.075 59.018 0.002 0.000 1.503 130 C CB 0.121 27.862 27.740 0.002 0.000 2.187 130 C HN 0.356 nan 8.230 nan 0.000 0.580 131 P HA -0.246 nan 4.420 nan 0.000 0.220 131 P C 1.583 178.884 177.300 0.003 0.000 1.155 131 P CA 1.847 64.948 63.100 0.002 0.000 0.880 131 P CB -0.021 31.681 31.700 0.003 0.000 0.790 132 L N -1.538 119.687 121.223 0.003 0.000 2.187 132 L HA -0.107 4.235 4.340 0.003 0.000 0.213 132 L C 2.671 179.542 176.870 0.003 0.000 1.100 132 L CA 1.089 55.931 54.840 0.003 0.000 0.765 132 L CB -0.492 41.569 42.059 0.003 0.000 0.904 132 L HN -0.080 nan 8.230 nan 0.000 0.437 133 R N 0.328 120.830 120.500 0.002 0.000 2.335 133 R HA 0.099 4.441 4.340 0.003 0.000 0.223 133 R C -0.351 175.950 176.300 0.002 0.000 0.940 133 R CA 0.096 56.198 56.100 0.002 0.000 1.086 133 R CB -0.078 30.223 30.300 0.002 0.000 1.073 133 R HN 0.396 nan 8.270 nan 0.000 0.504 134 N N 0.000 118.701 118.700 0.002 0.000 1.763 134 N HA 0.000 4.742 4.740 0.003 0.000 0.220 134 N CA 0.000 53.051 53.050 0.002 0.000 0.885 134 N CB 0.000 38.488 38.487 0.002 0.000 1.341 134 N HN 0.000 nan 8.380 nan 0.000 0.667