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 1w00_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE ILVMRFDEHG RIQTMQAYWS EVNLSVR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.530 175.510 0.033 0.000 1.280 2 N CA 0.000 53.092 53.050 0.070 0.000 0.885 2 N CB 0.000 38.521 38.487 0.056 0.000 1.341 3 L N 0.440 121.672 121.223 0.015 0.000 2.162 3 L HA 0.408 4.749 4.340 0.001 0.000 0.205 3 L C -1.814 175.034 176.870 -0.036 0.000 1.086 3 L CA 0.911 55.738 54.840 -0.022 0.000 0.778 3 L CB -0.651 41.374 42.059 -0.056 0.000 0.928 3 L HN -0.152 nan 8.230 nan 0.000 0.446 4 P HA 0.055 nan 4.420 nan 0.000 0.265 4 P C -0.315 176.931 177.300 -0.090 0.000 1.193 4 P CA 0.358 63.381 63.100 -0.129 0.000 0.765 4 P CB 0.601 32.122 31.700 -0.300 0.000 0.823 5 T N -0.281 114.229 114.554 -0.074 0.000 2.754 5 T HA 0.369 4.719 4.350 0.001 0.000 0.286 5 T C 1.448 176.115 174.700 -0.054 0.000 0.997 5 T CA -0.055 62.030 62.100 -0.025 0.000 0.982 5 T CB 0.463 69.326 68.868 -0.009 0.000 1.027 5 T HN 0.284 nan 8.240 nan 0.000 0.529 6 A N 0.259 123.067 122.820 -0.020 0.000 1.883 6 A HA -0.133 4.188 4.320 0.001 0.000 0.217 6 A C 2.503 180.036 177.584 -0.084 0.000 1.186 6 A CA 1.874 53.857 52.037 -0.090 0.000 0.624 6 A CB -1.209 17.702 19.000 -0.149 0.000 0.822 6 A HN 0.931 nan 8.150 nan 0.000 0.444 7 Q N -0.620 119.147 119.800 -0.054 0.000 2.084 7 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 7 Q C 2.013 177.962 176.000 -0.085 0.000 0.978 7 Q CA 1.711 57.480 55.803 -0.056 0.000 0.844 7 Q CB -0.197 28.520 28.738 -0.034 0.000 0.898 7 Q HN 0.787 nan 8.270 nan 0.000 0.426 8 E N -0.087 120.049 120.200 -0.108 0.000 2.072 8 E HA -0.144 4.206 4.350 0.001 0.000 0.191 8 E C 2.130 178.581 176.600 -0.248 0.000 0.985 8 E CA 1.097 57.403 56.400 -0.156 0.000 0.801 8 E CB 0.021 29.626 29.700 -0.159 0.000 0.750 8 E HN 0.102 nan 8.360 nan 0.000 0.452 9 V N 1.686 121.433 119.914 -0.278 0.000 2.287 9 V HA -0.336 3.785 4.120 0.001 0.000 0.248 9 V C 2.342 178.311 176.094 -0.207 0.000 1.053 9 V CA 1.982 64.062 62.300 -0.367 0.000 1.027 9 V CB -0.543 31.150 31.823 -0.216 0.000 0.646 9 V HN 0.294 nan 8.190 nan 0.000 0.447 10 Q N -0.310 119.416 119.800 -0.123 0.000 2.112 10 Q HA -0.195 4.146 4.340 0.001 0.000 0.206 10 Q C 2.354 178.316 176.000 -0.063 0.000 0.987 10 Q CA 1.828 57.590 55.803 -0.068 0.000 0.858 10 Q CB -0.576 28.131 28.738 -0.051 0.000 0.905 10 Q HN 0.745 nan 8.270 nan 0.000 0.420 11 G N 0.637 109.385 108.800 -0.086 0.000 2.402 11 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 11 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 11 G C 1.402 176.264 174.900 -0.063 0.000 1.162 11 G CA 0.421 45.480 45.100 -0.068 0.000 0.777 11 G HN 0.160 nan 8.290 nan 0.000 0.539 12 L N -0.255 120.893 121.223 -0.124 0.000 2.056 12 L HA 0.006 4.347 4.340 0.001 0.000 0.207 12 L C 3.056 179.967 176.870 0.068 0.000 1.078 12 L CA 1.007 55.799 54.840 -0.080 0.000 0.749 12 L CB -0.278 41.574 42.059 -0.345 0.000 0.901 12 L HN 0.208 nan 8.230 nan 0.000 0.433 13 M N -0.988 118.648 119.600 0.060 0.000 2.254 13 M HA -0.106 4.375 4.480 0.001 0.000 0.265 13 M C 2.451 178.800 176.300 0.082 0.000 1.066 13 M CA 1.439 56.802 55.300 0.105 0.000 1.123 13 M CB -0.373 32.275 32.600 0.081 0.000 1.388 13 M HN 0.301 nan 8.290 nan 0.000 0.425 14 A N 0.589 123.432 122.820 0.038 0.000 1.898 14 A HA -0.179 4.142 4.320 0.001 0.000 0.216 14 A C 2.127 179.725 177.584 0.024 0.000 1.181 14 A CA 1.756 53.807 52.037 0.023 0.000 0.620 14 A CB -0.651 18.352 19.000 0.005 0.000 0.819 14 A HN 0.469 nan 8.150 nan 0.000 0.442 15 R N -1.830 118.688 120.500 0.029 0.000 2.096 15 R HA -0.196 4.145 4.340 0.001 0.000 0.235 15 R C 2.022 178.334 176.300 0.020 0.000 1.127 15 R CA 1.883 57.992 56.100 0.016 0.000 0.968 15 R CB -0.600 29.709 30.300 0.016 0.000 0.861 15 R HN 0.602 nan 8.270 nan 0.000 0.440 16 Y N 1.001 121.265 120.300 -0.061 0.000 2.097 16 Y HA -0.258 4.293 4.550 0.001 0.000 0.282 16 Y C 1.886 177.714 175.900 -0.120 0.000 1.152 16 Y CA 1.798 59.844 58.100 -0.089 0.000 1.136 16 Y CB -0.159 38.245 38.460 -0.093 0.000 0.975 16 Y HN 0.020 nan 8.280 nan 0.000 0.498 17 I N 0.656 121.196 120.570 -0.050 0.000 2.194 17 I HA -0.284 3.887 4.170 0.001 0.000 0.246 17 I C 2.317 178.326 176.117 -0.179 0.000 1.093 17 I CA 1.779 62.968 61.300 -0.185 0.000 1.355 17 I CB -1.378 36.561 38.000 -0.101 0.000 1.046 17 I HN 0.333 nan 8.210 nan 0.000 0.413 18 E N 0.918 121.049 120.200 -0.115 0.000 2.077 18 E HA -0.145 4.206 4.350 0.001 0.000 0.193 18 E C 2.349 178.871 176.600 -0.128 0.000 0.989 18 E CA 0.935 57.280 56.400 -0.092 0.000 0.800 18 E CB -0.239 29.428 29.700 -0.056 0.000 0.746 18 E HN 0.422 nan 8.360 nan 0.000 0.452 19 L N -0.649 120.464 121.223 -0.184 0.000 2.093 19 L HA -0.142 4.198 4.340 0.001 0.000 0.208 19 L C 2.247 178.974 176.870 -0.238 0.000 1.085 19 L CA 0.692 55.412 54.840 -0.201 0.000 0.755 19 L CB -0.371 41.550 42.059 -0.228 0.000 0.904 19 L HN 0.087 nan 8.230 nan 0.000 0.435 20 V N -0.101 119.607 119.914 -0.344 0.000 2.453 20 V HA -0.276 3.845 4.120 0.001 0.000 0.247 20 V C 2.153 178.168 176.094 -0.130 0.000 1.048 20 V CA 1.986 64.128 62.300 -0.264 0.000 1.049 20 V CB -0.403 31.223 31.823 -0.329 0.000 0.672 20 V HN 0.456 nan 8.190 nan 0.000 0.457 21 D N 0.603 120.933 120.400 -0.116 0.000 2.117 21 D HA -0.162 4.479 4.640 0.001 0.000 0.197 21 D C 1.980 178.250 176.300 -0.051 0.000 0.987 21 D CA 1.859 55.824 54.000 -0.059 0.000 0.829 21 D CB -0.030 40.743 40.800 -0.045 0.000 0.961 21 D HN 0.382 nan 8.370 nan 0.000 0.460 22 V N -3.210 116.666 119.914 -0.064 0.000 3.129 22 V HA 0.359 4.480 4.120 0.001 0.000 0.259 22 V C 1.586 177.650 176.094 -0.050 0.000 1.116 22 V CA 0.842 63.113 62.300 -0.049 0.000 1.127 22 V CB -0.445 31.349 31.823 -0.048 0.000 0.742 22 V HN 0.342 nan 8.190 nan 0.000 0.474 23 G N 0.705 109.465 108.800 -0.068 0.000 2.171 23 G HA2 -0.246 3.714 3.960 0.001 0.000 0.238 23 G HA3 -0.246 3.714 3.960 0.001 0.000 0.238 23 G C -0.087 174.776 174.900 -0.061 0.000 1.039 23 G CA 0.335 45.400 45.100 -0.058 0.000 0.759 23 G HN 0.652 nan 8.290 nan 0.000 0.501 24 D N 0.353 120.704 120.400 -0.081 0.000 2.483 24 D HA 0.341 4.982 4.640 0.001 0.000 0.220 24 D C 1.884 178.129 176.300 -0.092 0.000 1.173 24 D CA -0.495 53.463 54.000 -0.070 0.000 0.964 24 D CB -0.239 40.521 40.800 -0.066 0.000 1.046 24 D HN 0.354 nan 8.370 nan 0.000 0.517 25 I N 1.861 122.389 120.570 -0.069 0.000 2.208 25 I HA -0.272 3.899 4.170 0.001 0.000 0.245 25 I C 2.116 178.194 176.117 -0.065 0.000 1.097 25 I CA 1.035 62.291 61.300 -0.073 0.000 1.363 25 I CB 0.069 38.065 38.000 -0.008 0.000 1.051 25 I HN 0.371 nan 8.210 nan 0.000 0.413 26 E N 0.787 120.967 120.200 -0.033 0.000 2.106 26 E HA -0.182 4.169 4.350 0.001 0.000 0.192 26 E C 2.299 178.889 176.600 -0.017 0.000 0.984 26 E CA 1.238 57.630 56.400 -0.014 0.000 0.806 26 E CB -0.150 29.548 29.700 -0.004 0.000 0.750 26 E HN 0.529 nan 8.360 nan 0.000 0.458 27 A N 1.115 123.914 122.820 -0.035 0.000 2.014 27 A HA -0.084 4.237 4.320 0.001 0.000 0.218 27 A C 2.117 179.680 177.584 -0.036 0.000 1.163 27 A CA 0.634 52.653 52.037 -0.029 0.000 0.652 27 A CB -0.365 18.611 19.000 -0.039 0.000 0.808 27 A HN 0.103 nan 8.150 nan 0.000 0.449 28 I N -0.525 119.989 120.570 -0.094 0.000 2.202 28 I HA -0.184 3.986 4.170 0.001 0.000 0.242 28 I C 2.295 178.434 176.117 0.037 0.000 1.091 28 I CA 0.993 62.217 61.300 -0.127 0.000 1.368 28 I CB -0.306 37.446 38.000 -0.413 0.000 1.058 28 I HN 0.134 nan 8.210 nan 0.000 0.410 29 V N 0.522 120.443 119.914 0.012 0.000 2.392 29 V HA -0.309 3.812 4.120 0.001 0.000 0.249 29 V C 2.431 178.623 176.094 0.162 0.000 1.059 29 V CA 1.934 64.303 62.300 0.116 0.000 1.051 29 V CB -0.690 31.166 31.823 0.054 0.000 0.658 29 V HN 0.437 nan 8.190 nan 0.000 0.455 30 Q N -0.425 119.430 119.800 0.092 0.000 2.224 30 Q HA -0.091 4.249 4.340 0.001 0.000 0.203 30 Q C 2.012 178.069 176.000 0.095 0.000 0.970 30 Q CA 1.617 57.470 55.803 0.082 0.000 0.865 30 Q CB -0.406 28.360 28.738 0.047 0.000 0.922 30 Q HN 0.599 nan 8.270 nan 0.000 0.445 31 M N -0.808 118.846 119.600 0.090 0.000 2.296 31 M HA -0.095 4.385 4.480 0.001 0.000 0.265 31 M C -0.196 176.100 176.300 -0.007 0.000 1.064 31 M CA 0.608 55.933 55.300 0.042 0.000 1.109 31 M CB 0.049 32.652 32.600 0.005 0.000 1.396 31 M HN 0.065 nan 8.290 nan 0.000 0.430 32 Y N 0.050 120.374 120.300 0.040 0.000 2.301 32 Y HA 0.383 4.933 4.550 0.001 0.000 0.328 32 Y C 0.674 176.589 175.900 0.024 0.000 1.242 32 Y CA -1.130 56.981 58.100 0.018 0.000 1.323 32 Y CB 0.491 38.970 38.460 0.033 0.000 1.266 32 Y HN 0.032 nan 8.280 nan 0.000 0.527 33 A N 1.357 124.291 122.820 0.190 0.000 2.445 33 A HA 0.064 4.384 4.320 0.001 0.000 0.242 33 A C 1.015 178.666 177.584 0.113 0.000 1.075 33 A CA -0.021 52.086 52.037 0.116 0.000 0.777 33 A CB -0.227 18.828 19.000 0.093 0.000 1.013 33 A HN 0.961 nan 8.150 nan 0.000 0.493 34 D N 0.674 121.113 120.400 0.066 0.000 2.228 34 D HA -0.208 4.433 4.640 0.001 0.000 0.203 34 D C 0.440 176.771 176.300 0.053 0.000 0.988 34 D CA 1.616 55.648 54.000 0.052 0.000 0.864 34 D CB 0.031 40.846 40.800 0.025 0.000 0.928 34 D HN 0.569 nan 8.370 nan 0.000 0.469 35 D N -0.261 120.174 120.400 0.059 0.000 2.670 35 D HA 0.310 4.951 4.640 0.001 0.000 0.255 35 D C 0.229 176.576 176.300 0.077 0.000 1.286 35 D CA -0.591 53.448 54.000 0.065 0.000 0.830 35 D CB -0.291 40.544 40.800 0.057 0.000 1.065 35 D HN 0.327 nan 8.370 nan 0.000 0.486 36 A N 0.705 123.572 122.820 0.079 0.000 2.366 36 A HA 0.544 4.865 4.320 0.001 0.000 0.250 36 A C 0.680 178.258 177.584 -0.011 0.000 1.099 36 A CA 0.004 52.092 52.037 0.085 0.000 0.794 36 A CB 0.148 19.293 19.000 0.242 0.000 1.056 36 A HN 0.381 nan 8.150 nan 0.000 0.499 37 T N -1.915 112.614 114.554 -0.042 0.000 2.863 37 T HA 0.641 4.992 4.350 0.001 0.000 0.285 37 T C -0.769 173.841 174.700 -0.150 0.000 1.009 37 T CA -0.691 61.291 62.100 -0.197 0.000 0.989 37 T CB 1.331 70.066 68.868 -0.222 0.000 1.004 37 T HN 0.687 nan 8.240 nan 0.000 0.455 38 V N 2.123 121.883 119.914 -0.256 0.000 2.638 38 V HA 0.507 4.627 4.120 0.001 0.000 0.306 38 V C -0.638 175.287 176.094 -0.282 0.000 1.052 38 V CA -0.776 61.389 62.300 -0.225 0.000 0.885 38 V CB 1.884 33.504 31.823 -0.337 0.000 0.999 38 V HN 1.030 nan 8.190 nan 0.000 0.424 39 E N 3.201 123.299 120.200 -0.169 0.000 2.207 39 E HA 0.460 4.810 4.350 0.001 0.000 0.250 39 E C -1.472 175.058 176.600 -0.115 0.000 0.890 39 E CA -0.369 55.933 56.400 -0.164 0.000 0.749 39 E CB 1.550 31.231 29.700 -0.032 0.000 1.193 39 E HN 0.600 nan 8.360 nan 0.000 0.423 40 D N 4.339 124.627 120.400 -0.187 0.000 2.478 40 D HA 0.188 4.829 4.640 0.001 0.000 0.240 40 D C -2.625 173.719 176.300 0.075 0.000 1.364 40 D CA -1.839 52.180 54.000 0.032 0.000 0.987 40 D CB 1.595 42.482 40.800 0.146 0.000 1.328 40 D HN 0.145 nan 8.370 nan 0.000 0.584 41 P HA 0.257 nan 4.420 nan 0.000 0.276 41 P C -0.024 177.074 177.300 -0.336 0.000 1.244 41 P CA -0.605 62.238 63.100 -0.428 0.000 0.801 41 P CB 0.737 31.630 31.700 -1.346 0.000 1.006 42 F N 1.292 120.950 119.950 -0.488 0.000 2.607 42 F HA 0.318 4.845 4.527 -0.000 0.000 0.374 42 F C 1.483 177.051 175.800 -0.387 0.000 1.104 42 F CA 2.154 59.856 58.000 -0.495 0.000 1.296 42 F CB -0.119 38.351 39.000 -0.883 0.000 1.085 42 F HN 0.735 nan 8.300 nan 0.000 0.584 43 G N 3.313 111.521 108.800 -0.987 0.000 2.253 43 G HA2 -0.205 3.755 3.960 0.001 0.000 0.209 43 G HA3 -0.205 3.755 3.960 0.001 0.000 0.209 43 G C -0.106 174.517 174.900 -0.462 0.000 0.997 43 G CA -0.010 44.678 45.100 -0.687 0.000 0.640 43 G HN 0.761 nan 8.290 nan 0.000 0.496 44 Q N 1.242 120.792 119.800 -0.416 0.000 2.205 44 Q HA 0.647 4.988 4.340 0.001 0.000 0.249 44 Q C -2.426 173.410 176.000 -0.273 0.000 0.948 44 Q CA -1.897 53.730 55.803 -0.293 0.000 0.895 44 Q CB 1.215 29.800 28.738 -0.254 0.000 1.249 44 Q HN 0.177 nan 8.270 nan 0.000 0.458 45 P HA 0.101 nan 4.420 nan 0.000 0.264 45 P C -2.471 174.716 177.300 -0.187 0.000 1.193 45 P CA -0.645 62.358 63.100 -0.162 0.000 0.763 45 P CB 0.130 31.765 31.700 -0.108 0.000 0.810 46 P HA 0.133 nan 4.420 nan 0.000 0.271 46 P C -0.393 176.714 177.300 -0.323 0.000 1.216 46 P CA 0.004 62.934 63.100 -0.282 0.000 0.776 46 P CB 0.269 31.788 31.700 -0.302 0.000 0.881 47 I N -0.505 119.829 120.570 -0.392 0.000 2.460 47 I HA 0.490 4.661 4.170 0.001 0.000 0.298 47 I C -0.276 175.612 176.117 -0.381 0.000 0.989 47 I CA -0.649 60.480 61.300 -0.285 0.000 1.173 47 I CB 1.343 39.172 38.000 -0.285 0.000 1.338 47 I HN 0.275 nan 8.210 nan 0.000 0.456 48 H N 3.958 122.978 119.070 -0.084 0.000 2.469 48 H HA 0.585 5.142 4.556 0.001 0.000 0.342 48 H C 0.397 175.698 175.328 -0.045 0.000 1.115 48 H CA 0.149 56.162 56.048 -0.059 0.000 1.204 48 H CB 1.884 31.621 29.762 -0.040 0.000 1.492 48 H HN 1.141 nan 8.280 nan 0.000 0.499 49 G N 1.870 110.707 108.800 0.062 0.000 2.733 49 G HA2 -0.254 3.707 3.960 0.001 0.000 0.686 49 G HA3 -0.254 3.707 3.960 0.001 0.000 0.686 49 G C 0.679 175.582 174.900 0.005 0.000 1.373 49 G CA -0.365 44.759 45.100 0.040 0.000 0.838 49 G HN 0.736 nan 8.290 nan 0.000 0.588 50 R N 0.185 120.697 120.500 0.019 0.000 2.120 50 R HA -0.080 4.261 4.340 0.001 0.000 0.234 50 R C 2.486 178.806 176.300 0.034 0.000 1.123 50 R CA 1.795 57.908 56.100 0.022 0.000 0.975 50 R CB -0.096 30.231 30.300 0.046 0.000 0.866 50 R HN 0.777 nan 8.270 nan 0.000 0.446 51 E N 1.018 121.238 120.200 0.035 0.000 2.047 51 E HA -0.239 4.112 4.350 0.001 0.000 0.191 51 E C 1.860 178.489 176.600 0.049 0.000 0.987 51 E CA 1.222 57.645 56.400 0.040 0.000 0.799 51 E CB 0.125 29.845 29.700 0.033 0.000 0.752 51 E HN 0.358 nan 8.360 nan 0.000 0.449 52 Q N 0.084 119.908 119.800 0.040 0.000 2.119 52 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 52 Q C 2.339 178.379 176.000 0.067 0.000 0.972 52 Q CA 1.366 57.195 55.803 0.043 0.000 0.847 52 Q CB -0.009 28.742 28.738 0.021 0.000 0.903 52 Q HN 0.431 nan 8.270 nan 0.000 0.433 53 I N 0.333 120.927 120.570 0.040 0.000 2.315 53 I HA -0.242 3.929 4.170 0.001 0.000 0.248 53 I C 2.371 178.657 176.117 0.282 0.000 1.117 53 I CA 0.794 62.152 61.300 0.097 0.000 1.404 53 I CB -0.353 37.589 38.000 -0.096 0.000 1.071 53 I HN 0.150 nan 8.210 nan 0.000 0.419 54 A N 0.871 123.795 122.820 0.174 0.000 1.902 54 A HA -0.160 4.161 4.320 0.001 0.000 0.217 54 A C 2.553 180.234 177.584 0.162 0.000 1.181 54 A CA 1.859 53.997 52.037 0.168 0.000 0.623 54 A CB -0.801 18.254 19.000 0.091 0.000 0.818 54 A HN 0.419 nan 8.150 nan 0.000 0.443 55 A N -1.160 121.738 122.820 0.130 0.000 1.902 55 A HA -0.025 4.296 4.320 0.001 0.000 0.217 55 A C 2.035 179.687 177.584 0.113 0.000 1.181 55 A CA 1.614 53.711 52.037 0.100 0.000 0.623 55 A CB -0.719 18.331 19.000 0.083 0.000 0.818 55 A HN 0.720 nan 8.150 nan 0.000 0.443 56 F N -0.547 119.402 119.950 -0.001 0.000 2.102 56 F HA -0.192 4.335 4.527 0.001 0.000 0.298 56 F C 2.034 177.779 175.800 -0.091 0.000 1.105 56 F CA 1.686 59.640 58.000 -0.078 0.000 1.239 56 F CB -0.558 38.341 39.000 -0.168 0.000 0.991 56 F HN 0.292 nan 8.300 nan 0.000 0.474 57 Y N 0.052 120.264 120.300 -0.147 0.000 2.314 57 Y HA -0.069 4.482 4.550 0.001 0.000 0.293 57 Y C 2.730 178.524 175.900 -0.177 0.000 1.129 57 Y CA 1.614 59.577 58.100 -0.229 0.000 1.201 57 Y CB -0.571 37.875 38.460 -0.024 0.000 0.999 57 Y HN 0.022 nan 8.280 nan 0.000 0.541 58 R N 0.278 120.804 120.500 0.042 0.000 2.092 58 R HA -0.171 4.170 4.340 0.001 0.000 0.231 58 R C 1.978 178.251 176.300 -0.045 0.000 1.119 58 R CA 1.520 57.626 56.100 0.010 0.000 0.970 58 R CB -0.074 30.242 30.300 0.027 0.000 0.864 58 R HN 0.396 nan 8.270 nan 0.000 0.440 59 Q N -1.131 118.615 119.800 -0.090 0.000 2.124 59 Q HA -0.081 4.259 4.340 0.001 0.000 0.202 59 Q C 1.988 177.898 176.000 -0.149 0.000 0.977 59 Q CA 1.475 57.217 55.803 -0.102 0.000 0.850 59 Q CB -0.057 28.621 28.738 -0.100 0.000 0.901 59 Q HN 0.517 nan 8.270 nan 0.000 0.429 60 G N 0.160 108.802 108.800 -0.263 0.000 2.411 60 G HA2 0.009 3.970 3.960 0.001 0.000 0.213 60 G HA3 0.009 3.970 3.960 0.001 0.000 0.213 60 G C 0.677 175.499 174.900 -0.129 0.000 1.166 60 G CA 0.153 45.103 45.100 -0.250 0.000 0.802 60 G HN -0.010 nan 8.290 nan 0.000 0.533 66 V N 1.634 121.544 119.914 -0.007 0.000 2.808 66 V HA 0.512 4.633 4.120 0.001 0.000 0.308 66 V C -1.397 174.695 176.094 -0.004 0.000 1.099 66 V CA -0.737 61.559 62.300 -0.008 0.000 0.920 66 V CB 2.315 34.128 31.823 -0.016 0.000 1.014 66 V HN 0.278 nan 8.190 nan 0.000 0.425 67 R N 2.622 123.125 120.500 0.004 0.000 2.562 67 R HA 0.916 5.256 4.340 0.001 0.000 0.298 67 R C -0.833 175.488 176.300 0.035 0.000 0.961 67 R CA -0.078 56.029 56.100 0.012 0.000 0.881 67 R CB 1.816 32.123 30.300 0.012 0.000 1.159 67 R HN 1.046 nan 8.270 nan 0.000 0.450 68 A N 2.441 125.288 122.820 0.044 0.000 2.520 68 A HA 0.704 5.025 4.320 0.001 0.000 0.298 68 A C -1.257 176.379 177.584 0.087 0.000 1.051 68 A CA -0.409 51.691 52.037 0.105 0.000 0.690 68 A CB 0.642 19.716 19.000 0.123 0.000 1.281 68 A HN 1.114 nan 8.150 nan 0.000 0.402 69 C N 0.686 120.072 119.300 0.144 0.000 3.285 69 C HA 0.754 5.214 4.460 0.001 0.000 0.325 69 C C -0.742 174.350 174.990 0.170 0.000 1.304 69 C CA -0.993 58.089 59.018 0.107 0.000 1.319 69 C CB -0.164 27.618 27.740 0.069 0.000 1.640 69 C HN 0.971 nan 8.230 nan 0.000 0.477 70 L N 2.379 123.677 121.223 0.125 0.000 2.426 70 L HA 0.374 4.715 4.340 0.001 0.000 0.271 70 L C 1.596 178.539 176.870 0.121 0.000 1.169 70 L CA 0.712 55.642 54.840 0.150 0.000 0.836 70 L CB 1.464 43.578 42.059 0.092 0.000 1.112 70 L HN 1.047 nan 8.230 nan 0.000 0.465 71 T N -1.985 112.645 114.554 0.127 0.000 3.085 71 T HA 0.436 4.787 4.350 0.001 0.000 0.264 71 T C 0.366 175.103 174.700 0.062 0.000 1.019 71 T CA 0.047 62.194 62.100 0.079 0.000 0.910 71 T CB 0.475 69.382 68.868 0.064 0.000 1.059 71 T HN 0.753 nan 8.240 nan 0.000 0.542 72 G N 1.809 110.651 108.800 0.070 0.000 2.523 72 G HA2 0.584 4.545 3.960 0.001 0.000 0.291 72 G HA3 0.584 4.545 3.960 0.001 0.000 0.291 72 G C -3.333 171.597 174.900 0.050 0.000 1.450 72 G CA -1.164 43.967 45.100 0.050 0.000 0.790 72 G HN 0.008 nan 8.290 nan 0.000 0.496 73 P HA 0.366 nan 4.420 nan 0.000 0.274 73 P C 0.027 177.344 177.300 0.028 0.000 1.237 73 P CA -0.223 62.892 63.100 0.025 0.000 0.793 73 P CB 1.371 33.078 31.700 0.012 0.000 0.977 74 V N 3.205 123.132 119.914 0.021 0.000 2.614 74 V HA 0.121 4.242 4.120 0.001 0.000 0.291 74 V C 0.945 177.039 176.094 -0.000 0.000 1.049 74 V CA 0.096 62.408 62.300 0.019 0.000 1.038 74 V CB -0.073 31.757 31.823 0.011 0.000 0.980 74 V HN 0.469 nan 8.190 nan 0.000 0.481 75 R N 3.593 124.093 120.500 -0.001 0.000 2.215 75 R HA 0.663 5.004 4.340 0.001 0.000 0.337 75 R C -0.106 176.173 176.300 -0.035 0.000 1.010 75 R CA 0.088 56.175 56.100 -0.022 0.000 0.871 75 R CB 1.280 31.568 30.300 -0.021 0.000 1.134 75 R HN 0.886 nan 8.270 nan 0.000 0.477 76 A N 1.662 124.443 122.820 -0.065 0.000 2.320 76 A HA 0.703 5.024 4.320 0.001 0.000 0.334 76 A C -0.184 177.307 177.584 -0.155 0.000 1.147 76 A CA -0.591 51.393 52.037 -0.088 0.000 0.820 76 A CB 1.036 19.976 19.000 -0.100 0.000 1.218 76 A HN 0.734 nan 8.150 nan 0.000 0.482 77 S N -0.011 115.607 115.700 -0.138 0.000 2.767 77 S HA 0.487 4.958 4.470 0.001 0.000 0.300 77 S C 0.148 174.611 174.600 -0.229 0.000 1.123 77 S CA -0.564 57.530 58.200 -0.178 0.000 0.992 77 S CB 0.525 63.690 63.200 -0.058 0.000 1.138 77 S HN 0.655 nan 8.310 nan 0.000 0.550 78 H N 0.695 119.763 119.070 -0.003 0.000 2.529 78 H HA 0.243 4.799 4.556 0.001 0.000 0.277 78 H C 0.345 175.671 175.328 -0.003 0.000 1.004 78 H CA 0.366 56.409 56.048 -0.008 0.000 1.167 78 H CB -0.393 29.364 29.762 -0.009 0.000 1.445 78 H HN 0.834 nan 8.280 nan 0.000 0.554 79 N N -1.010 117.742 118.700 0.086 0.000 2.541 79 N HA 0.185 4.926 4.740 0.001 0.000 0.297 79 N C 0.609 176.155 175.510 0.061 0.000 1.503 79 N CA 0.051 53.141 53.050 0.067 0.000 0.919 79 N CB 0.900 39.422 38.487 0.057 0.000 1.305 79 N HN 0.037 nan 8.380 nan 0.000 0.501 80 G N 0.228 109.060 108.800 0.054 0.000 2.225 80 G HA2 -0.290 3.671 3.960 0.001 0.000 0.267 80 G HA3 -0.290 3.671 3.960 0.001 0.000 0.267 80 G C -0.087 174.913 174.900 0.167 0.000 1.024 80 G CA 0.201 45.351 45.100 0.083 0.000 0.784 80 G HN 0.516 nan 8.290 nan 0.000 0.507 81 C N -1.205 118.158 119.300 0.104 0.000 2.719 81 C HA 1.053 5.514 4.460 0.001 0.000 0.327 81 C C 0.787 175.827 174.990 0.084 0.000 1.238 81 C CA 0.249 59.337 59.018 0.117 0.000 1.727 81 C CB 1.655 29.429 27.740 0.056 0.000 2.256 81 C HN 1.360 nan 8.230 nan 0.000 0.489 82 G N -0.242 108.612 108.800 0.091 0.000 2.576 82 G HA2 0.823 4.784 3.960 0.001 0.000 0.290 82 G HA3 0.823 4.784 3.960 0.001 0.000 0.290 82 G C -2.002 172.925 174.900 0.044 0.000 1.442 82 G CA 0.153 45.287 45.100 0.057 0.000 0.792 82 G HN 1.314 nan 8.290 nan 0.000 0.491 83 A N 0.220 123.059 122.820 0.031 0.000 2.520 83 A HA 0.903 5.223 4.320 0.001 0.000 0.298 83 A C -0.481 177.137 177.584 0.056 0.000 1.051 83 A CA -0.284 51.776 52.037 0.037 0.000 0.690 83 A CB 1.624 20.624 19.000 -0.000 0.000 1.281 83 A HN 1.963 nan 8.150 nan 0.000 0.402 84 M N 1.515 121.179 119.600 0.107 0.000 2.470 84 M HA 0.780 5.260 4.480 0.001 0.000 0.285 84 M C -3.218 173.225 176.300 0.239 0.000 1.213 84 M CA -1.804 53.579 55.300 0.139 0.000 0.901 84 M CB 3.036 35.710 32.600 0.123 0.000 1.718 84 M HN 0.343 nan 8.290 nan 0.000 0.469 85 P HA 0.594 nan 4.420 nan 0.000 0.300 85 P C -1.808 175.675 177.300 0.305 0.000 1.326 85 P CA -0.155 63.062 63.100 0.194 0.000 0.844 85 P CB 1.023 32.778 31.700 0.092 0.000 0.992 86 F N 0.323 120.309 119.950 0.059 0.000 2.711 86 F HA 0.756 5.284 4.527 0.002 0.000 0.313 86 F C -1.326 174.493 175.800 0.032 0.000 1.141 86 F CA -1.502 56.529 58.000 0.052 0.000 0.941 86 F CB 1.646 40.692 39.000 0.077 0.000 1.349 86 F HN 0.264 nan 8.300 nan 0.000 0.464 87 R N 1.422 121.966 120.500 0.074 0.000 2.750 87 R HA 0.855 5.196 4.340 0.001 0.000 0.281 87 R C -2.319 174.012 176.300 0.052 0.000 0.972 87 R CA -0.855 55.210 56.100 -0.059 0.000 0.912 87 R CB 2.382 32.672 30.300 -0.017 0.000 1.187 87 R HN 0.753 nan 8.270 nan 0.000 0.464 88 V N 3.073 122.959 119.914 -0.046 0.000 2.487 88 V HA 0.332 4.453 4.120 0.001 0.000 0.298 88 V C -0.734 175.336 176.094 -0.040 0.000 1.028 88 V CA -0.751 61.550 62.300 0.001 0.000 0.860 88 V CB 1.808 33.617 31.823 -0.022 0.000 0.991 88 V HN 0.807 nan 8.190 nan 0.000 0.427 89 E N 6.017 126.211 120.200 -0.010 0.000 2.133 89 E HA 0.689 5.040 4.350 0.001 0.000 0.274 89 E C -0.398 176.195 176.600 -0.012 0.000 0.930 89 E CA -0.335 56.058 56.400 -0.011 0.000 0.770 89 E CB 1.702 31.405 29.700 0.004 0.000 1.104 89 E HN 0.745 nan 8.360 nan 0.000 0.403 90 M N 0.231 119.822 119.600 -0.015 0.000 2.846 90 M HA 0.684 5.164 4.480 0.001 0.000 0.282 90 M C -0.847 175.473 176.300 0.034 0.000 1.266 90 M CA -1.212 54.084 55.300 -0.006 0.000 0.766 90 M CB 1.433 34.008 32.600 -0.042 0.000 1.739 90 M HN 0.170 nan 8.290 nan 0.000 0.442 91 V N -1.363 118.585 119.914 0.056 0.000 2.495 91 V HA 0.792 4.913 4.120 0.001 0.000 0.298 91 V C -2.074 174.142 176.094 0.203 0.000 1.031 91 V CA -0.163 62.199 62.300 0.104 0.000 0.871 91 V CB 1.629 33.494 31.823 0.069 0.000 0.988 91 V HN 0.946 nan 8.190 nan 0.000 0.432 92 W N 5.109 126.401 121.300 -0.013 0.000 2.647 92 W HA 0.539 5.200 4.660 0.001 0.000 0.328 92 W C 0.205 176.722 176.519 -0.005 0.000 1.018 92 W CA -1.231 56.109 57.345 -0.009 0.000 1.245 92 W CB 0.808 30.264 29.460 -0.007 0.000 1.356 92 W HN 0.981 nan 8.180 nan 0.000 0.443 93 N N 4.068 122.739 118.700 -0.047 0.000 2.758 93 N HA -0.193 4.548 4.740 0.001 0.000 0.248 93 N C 1.013 176.472 175.510 -0.085 0.000 1.076 93 N CA 0.952 53.893 53.050 -0.182 0.000 0.696 93 N CB -1.012 37.207 38.487 -0.446 0.000 0.979 93 N HN 1.136 nan 8.380 nan 0.000 0.550 94 G N -0.528 108.266 108.800 -0.009 0.000 2.186 94 G HA2 -0.369 3.592 3.960 0.001 0.000 0.266 94 G HA3 -0.369 3.592 3.960 0.001 0.000 0.266 94 G C -0.118 174.783 174.900 0.002 0.000 0.982 94 G CA 0.983 46.082 45.100 -0.001 0.000 0.670 94 G HN 0.584 nan 8.290 nan 0.000 0.533 95 Q N 0.654 120.461 119.800 0.011 0.000 2.293 95 Q HA 0.474 4.815 4.340 0.001 0.000 0.261 95 Q C -2.526 173.520 176.000 0.076 0.000 0.960 95 Q CA -2.120 53.697 55.803 0.024 0.000 0.882 95 Q CB 2.628 31.360 28.738 -0.011 0.000 1.275 95 Q HN 0.252 nan 8.270 nan 0.000 0.445 96 P HA 0.105 nan 4.420 nan 0.000 0.282 96 P C -0.676 176.669 177.300 0.075 0.000 1.262 96 P CA -0.201 62.936 63.100 0.060 0.000 0.773 96 P CB 0.565 32.286 31.700 0.036 0.000 0.879 97 C N 1.420 120.767 119.300 0.079 0.000 3.044 97 C HA 0.985 5.446 4.460 0.001 0.000 0.315 97 C C -0.400 174.599 174.990 0.015 0.000 1.320 97 C CA -0.984 58.077 59.018 0.071 0.000 1.582 97 C CB 1.345 29.160 27.740 0.125 0.000 2.039 97 C HN 0.671 nan 8.230 nan 0.000 0.466 98 A N 0.534 123.350 122.820 -0.006 0.000 2.435 98 A HA 0.882 5.203 4.320 0.001 0.000 0.304 98 A C -1.562 175.970 177.584 -0.086 0.000 1.064 98 A CA -0.434 51.578 52.037 -0.042 0.000 0.727 98 A CB 1.529 20.515 19.000 -0.023 0.000 1.284 98 A HN 1.594 nan 8.150 nan 0.000 0.415 99 L N 1.396 122.533 121.223 -0.144 0.000 2.406 99 L HA 0.554 4.895 4.340 0.001 0.000 0.272 99 L C -1.614 175.110 176.870 -0.244 0.000 0.980 99 L CA -0.248 54.459 54.840 -0.222 0.000 0.831 99 L CB 1.957 43.779 42.059 -0.394 0.000 1.253 99 L HN 0.632 nan 8.230 nan 0.000 0.406 100 D N 4.142 124.433 120.400 -0.181 0.000 2.225 100 D HA 0.573 5.214 4.640 0.001 0.000 0.248 100 D C -0.621 175.535 176.300 -0.239 0.000 1.096 100 D CA 0.183 54.071 54.000 -0.186 0.000 0.863 100 D CB 2.088 42.841 40.800 -0.078 0.000 1.156 100 D HN 0.295 nan 8.370 nan 0.000 0.450 101 V N 2.632 122.279 119.914 -0.445 0.000 3.114 101 V HA 0.500 4.621 4.120 0.001 0.000 0.308 101 V C -0.178 175.740 176.094 -0.294 0.000 1.168 101 V CA -0.829 61.215 62.300 -0.427 0.000 1.015 101 V CB 2.673 33.988 31.823 -0.847 0.000 1.050 101 V HN 0.385 nan 8.190 nan 0.000 0.433 102 I N 3.213 123.816 120.570 0.056 0.000 2.468 102 I HA 0.436 4.606 4.170 0.001 0.000 0.285 102 I C -1.003 175.327 176.117 0.354 0.000 1.039 102 I CA -0.317 61.100 61.300 0.195 0.000 1.074 102 I CB 1.740 39.805 38.000 0.108 0.000 1.228 102 I HN 0.319 nan 8.210 nan 0.000 0.436 103 L N 6.777 128.254 121.223 0.423 0.000 2.322 103 L HA 0.616 4.957 4.340 0.001 0.000 0.279 103 L C -0.640 176.336 176.870 0.177 0.000 1.036 103 L CA -0.899 54.139 54.840 0.331 0.000 0.807 103 L CB 2.050 44.272 42.059 0.272 0.000 1.226 103 L HN 0.243 nan 8.230 nan 0.000 0.433 104 V N 4.130 124.128 119.914 0.141 0.000 2.540 104 V HA 0.529 4.650 4.120 0.001 0.000 0.302 104 V C -0.068 176.023 176.094 -0.005 0.000 1.035 104 V CA -0.406 61.934 62.300 0.067 0.000 0.873 104 V CB 1.902 33.776 31.823 0.085 0.000 0.992 104 V HN 0.729 nan 8.190 nan 0.000 0.428 105 M N 4.426 124.002 119.600 -0.040 0.000 2.518 105 M HA 0.633 5.114 4.480 0.001 0.000 0.300 105 M C -0.714 175.526 176.300 -0.100 0.000 1.175 105 M CA -0.639 54.564 55.300 -0.161 0.000 0.890 105 M CB 3.100 35.495 32.600 -0.342 0.000 1.710 105 M HN 0.589 nan 8.290 nan 0.000 0.453 106 R N 1.834 122.222 120.500 -0.187 0.000 2.476 106 R HA 0.628 4.968 4.340 0.001 0.000 0.305 106 R C -2.017 174.189 176.300 -0.157 0.000 0.965 106 R CA -0.306 55.764 56.100 -0.051 0.000 0.867 106 R CB 1.191 31.483 30.300 -0.014 0.000 1.176 106 R HN 0.513 nan 8.270 nan 0.000 0.447 107 F N 2.147 122.085 119.950 -0.020 0.000 2.403 107 F HA 0.266 4.793 4.527 0.001 0.000 0.326 107 F C 0.757 176.565 175.800 0.013 0.000 1.081 107 F CA -0.245 57.747 58.000 -0.014 0.000 1.041 107 F CB 1.091 40.074 39.000 -0.029 0.000 1.234 107 F HN 0.621 nan 8.300 nan 0.000 0.503 108 D N -0.741 119.790 120.400 0.217 0.000 2.529 108 D HA 0.135 4.776 4.640 0.001 0.000 0.273 108 D C 0.518 176.897 176.300 0.131 0.000 1.197 108 D CA -0.566 53.533 54.000 0.165 0.000 1.070 108 D CB 0.015 40.929 40.800 0.190 0.000 1.134 108 D HN 0.708 nan 8.370 nan 0.000 0.590 109 E N -1.534 118.702 120.200 0.060 0.000 2.515 109 E HA -0.189 4.162 4.350 0.001 0.000 0.201 109 E C 0.129 176.547 176.600 -0.302 0.000 1.071 109 E CA 0.881 57.208 56.400 -0.121 0.000 0.880 109 E CB -0.577 29.005 29.700 -0.195 0.000 0.828 109 E HN 0.501 nan 8.360 nan 0.000 0.540 110 H N -0.474 118.632 119.070 0.060 0.000 2.528 110 H HA 0.321 4.878 4.556 0.001 0.000 0.282 110 H C 0.966 176.333 175.328 0.065 0.000 1.097 110 H CA 0.140 56.219 56.048 0.052 0.000 1.121 110 H CB 1.289 31.082 29.762 0.051 0.000 1.590 110 H HN 0.301 nan 8.280 nan 0.000 0.553 111 G N 1.283 110.170 108.800 0.145 0.000 2.179 111 G HA2 -0.331 3.630 3.960 0.001 0.000 0.257 111 G HA3 -0.331 3.630 3.960 0.001 0.000 0.257 111 G C 0.163 175.235 174.900 0.288 0.000 1.010 111 G CA -0.080 45.101 45.100 0.135 0.000 0.736 111 G HN 0.370 nan 8.290 nan 0.000 0.513 112 R N -0.731 119.949 120.500 0.299 0.000 2.604 112 R HA 0.595 4.936 4.340 0.001 0.000 0.287 112 R C 0.538 176.898 176.300 0.100 0.000 0.970 112 R CA -1.076 55.157 56.100 0.221 0.000 0.946 112 R CB 1.306 31.692 30.300 0.143 0.000 1.127 112 R HN 0.232 nan 8.270 nan 0.000 0.473 113 I N 2.740 123.185 120.570 -0.208 0.000 2.581 113 I HA -0.101 4.070 4.170 0.001 0.000 0.285 113 I C 1.382 177.393 176.117 -0.177 0.000 1.129 113 I CA 0.291 61.237 61.300 -0.590 0.000 1.397 113 I CB 0.803 38.223 38.000 -0.967 0.000 1.399 113 I HN 0.557 nan 8.210 nan 0.000 0.537 114 Q N 4.616 124.331 119.800 -0.142 0.000 2.165 114 Q HA 0.021 4.362 4.340 0.001 0.000 0.197 114 Q C 0.482 176.489 176.000 0.012 0.000 0.952 114 Q CA 1.080 56.880 55.803 -0.005 0.000 0.848 114 Q CB 0.477 29.223 28.738 0.013 0.000 0.931 114 Q HN 0.813 nan 8.270 nan 0.000 0.470 115 T N -1.747 112.778 114.554 -0.049 0.000 2.912 115 T HA 0.633 4.984 4.350 0.001 0.000 0.299 115 T C -0.637 174.037 174.700 -0.043 0.000 1.052 115 T CA -0.860 61.232 62.100 -0.014 0.000 0.996 115 T CB 1.542 70.403 68.868 -0.010 0.000 1.070 115 T HN 0.120 nan 8.240 nan 0.000 0.465 116 M N 2.352 121.971 119.600 0.031 0.000 2.386 116 M HA 0.458 4.939 4.480 0.001 0.000 0.293 116 M C -2.063 174.261 176.300 0.042 0.000 1.120 116 M CA -0.357 54.959 55.300 0.027 0.000 0.909 116 M CB 2.187 34.874 32.600 0.145 0.000 1.661 116 M HN 0.972 nan 8.290 nan 0.000 0.452 117 Q N 2.850 122.675 119.800 0.042 0.000 2.275 117 Q HA 0.735 5.076 4.340 0.001 0.000 0.266 117 Q C -1.065 174.980 176.000 0.075 0.000 1.002 117 Q CA -0.587 55.229 55.803 0.021 0.000 0.761 117 Q CB 2.328 31.012 28.738 -0.091 0.000 1.255 117 Q HN 0.779 nan 8.270 nan 0.000 0.446 118 A N 2.968 125.852 122.820 0.106 0.000 2.249 118 A HA 0.572 4.893 4.320 0.001 0.000 0.314 118 A C -1.403 176.285 177.584 0.174 0.000 1.290 118 A CA -0.317 51.895 52.037 0.291 0.000 0.893 118 A CB 0.199 19.486 19.000 0.477 0.000 1.165 118 A HN 0.670 nan 8.150 nan 0.000 0.530 119 Y N 3.766 124.210 120.300 0.240 0.000 2.341 119 Y HA 0.553 5.103 4.550 0.000 0.000 0.340 119 Y C 0.245 176.313 175.900 0.281 0.000 0.997 119 Y CA 0.290 58.484 58.100 0.156 0.000 1.149 119 Y CB 0.837 39.335 38.460 0.064 0.000 1.171 119 Y HN 0.798 nan 8.280 nan 0.000 0.494 120 W N 1.153 122.525 121.300 0.119 0.000 3.235 120 W HA 0.487 5.148 4.660 0.002 0.000 0.318 120 W C -1.969 174.566 176.519 0.026 0.000 1.124 120 W CA -0.903 56.471 57.345 0.049 0.000 1.110 120 W CB 0.403 29.860 29.460 -0.006 0.000 1.415 120 W HN 0.553 nan 8.180 nan 0.000 0.563 121 S N -0.391 115.457 115.700 0.247 0.000 2.705 121 S HA 0.425 4.896 4.470 0.001 0.000 0.280 121 S C 0.130 174.899 174.600 0.282 0.000 1.174 121 S CA -0.428 57.804 58.200 0.055 0.000 0.823 121 S CB 2.546 65.737 63.200 -0.015 0.000 1.162 121 S HN 0.418 nan 8.310 nan 0.000 0.487 122 E N 0.327 120.622 120.200 0.159 0.000 2.333 122 E HA -0.032 4.318 4.350 0.001 0.000 0.198 122 E C 1.539 178.205 176.600 0.111 0.000 1.007 122 E CA 0.889 57.379 56.400 0.151 0.000 0.845 122 E CB -0.310 29.439 29.700 0.081 0.000 0.766 122 E HN 0.461 nan 8.360 nan 0.000 0.507 123 V N 0.629 120.601 119.914 0.096 0.000 3.380 123 V HA -0.107 4.014 4.120 0.001 0.000 0.268 123 V C 0.403 176.543 176.094 0.077 0.000 1.168 123 V CA 1.277 63.622 62.300 0.074 0.000 1.156 123 V CB -0.371 31.486 31.823 0.057 0.000 0.785 123 V HN 0.257 nan 8.190 nan 0.000 0.487 124 N N -0.487 118.278 118.700 0.109 0.000 2.236 124 N HA 0.275 5.016 4.740 0.001 0.000 0.196 124 N C 0.092 175.624 175.510 0.037 0.000 1.114 124 N CA -0.124 52.975 53.050 0.082 0.000 0.859 124 N CB 0.620 39.184 38.487 0.128 0.000 0.982 124 N HN 0.408 nan 8.380 nan 0.000 0.493 125 L N 1.233 122.484 121.223 0.047 0.000 2.334 125 L HA 0.477 4.817 4.340 0.001 0.000 0.277 125 L C -0.620 176.265 176.870 0.024 0.000 1.075 125 L CA -0.446 54.396 54.840 0.003 0.000 0.804 125 L CB 0.845 42.903 42.059 -0.001 0.000 1.174 125 L HN 0.028 nan 8.230 nan 0.000 0.438 126 S N 4.300 120.011 115.700 0.018 0.000 2.737 126 S HA 0.476 4.947 4.470 0.001 0.000 0.269 126 S C -0.581 174.054 174.600 0.060 0.000 1.150 126 S CA -0.798 57.426 58.200 0.041 0.000 1.077 126 S CB 0.930 64.144 63.200 0.024 0.000 1.075 126 S HN 0.583 nan 8.310 nan 0.000 0.476 127 V N 0.048 120.023 119.914 0.101 0.000 3.262 127 V HA 1.072 5.193 4.120 0.001 0.000 0.313 127 V C 0.319 176.462 176.094 0.081 0.000 1.070 127 V CA -0.074 62.304 62.300 0.130 0.000 1.049 127 V CB 0.555 32.512 31.823 0.222 0.000 1.157 127 V HN 1.622 nan 8.190 nan 0.000 0.454 128 R N 0.000 120.543 120.500 0.071 0.000 2.786 128 R HA 0.000 4.341 4.340 0.001 0.000 0.208 128 R CA 0.000 nan 56.100 nan 0.000 0.921 128 R CB 0.000 nan 30.300 nan 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535