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 3pvr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNQLTAYTLR LGDNCLVLSQ RLGEWCGHAP ELEIDLALAN IGLDLLGQAR DATA SEQUENCE NFLSYAAELA GEGDEDTLAF TRDERQFSNL LLVEQPNGNF ADTIARQYFI DATA SEQUENCE DAWHVALFTR LMESRDPQLA AISAKAIKEA RYHLRFSRGW LERLGNGTDV DATA SEQUENCE SGQKMQQAIN KLWRFTAELF DADEIDIALS EEGIAVDPRT LRAAWEAEVF DATA SEQUENCE AGINEATLNV PQEQAYRTGG KKGLHTEHLG PMLAEM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 N N 1.490 120.180 118.700 -0.016 0.000 2.149 2 N HA -0.137 4.604 4.740 0.001 0.000 0.188 2 N C 1.582 177.091 175.510 -0.002 0.000 1.019 2 N CA 1.560 54.602 53.050 -0.013 0.000 0.857 2 N CB -0.278 38.204 38.487 -0.009 0.000 0.997 2 N HN 0.456 nan 8.380 nan 0.000 0.426 3 Q N 0.219 120.022 119.800 0.005 0.000 2.083 3 Q HA -0.049 4.292 4.340 0.001 0.000 0.198 3 Q C 2.112 178.145 176.000 0.054 0.000 0.969 3 Q CA 0.613 56.430 55.803 0.024 0.000 0.838 3 Q CB -0.116 28.627 28.738 0.008 0.000 0.900 3 Q HN 0.178 nan 8.270 nan 0.000 0.436 4 L N 0.697 121.939 121.223 0.032 0.000 2.046 4 L HA -0.163 4.178 4.340 0.001 0.000 0.208 4 L C 2.065 178.967 176.870 0.054 0.000 1.077 4 L CA 1.977 56.853 54.840 0.060 0.000 0.747 4 L CB -0.845 41.225 42.059 0.018 0.000 0.896 4 L HN 0.127 nan 8.230 nan 0.000 0.432 5 T N -0.003 114.540 114.554 -0.018 0.000 2.652 5 T HA -0.211 4.140 4.350 0.001 0.000 0.267 5 T C 1.910 176.603 174.700 -0.012 0.000 1.039 5 T CA 1.605 63.674 62.100 -0.051 0.000 1.153 5 T CB -0.679 68.151 68.868 -0.063 0.000 0.863 5 T HN 0.532 nan 8.240 nan 0.000 0.428 6 A N 0.408 123.235 122.820 0.013 0.000 1.902 6 A HA -0.116 4.204 4.320 0.001 0.000 0.217 6 A C 2.127 179.734 177.584 0.038 0.000 1.181 6 A CA 1.689 53.734 52.037 0.014 0.000 0.623 6 A CB -1.064 17.951 19.000 0.024 0.000 0.818 6 A HN 0.602 nan 8.150 nan 0.000 0.443 7 Y N 1.257 121.543 120.300 -0.024 0.000 2.181 7 Y HA -0.176 4.374 4.550 0.001 0.000 0.288 7 Y C 2.638 178.524 175.900 -0.024 0.000 1.146 7 Y CA 2.313 60.405 58.100 -0.013 0.000 1.164 7 Y CB -0.542 37.925 38.460 0.012 0.000 0.982 7 Y HN 0.320 nan 8.280 nan 0.000 0.515 8 T N 0.781 115.368 114.554 0.056 0.000 2.821 8 T HA -0.152 4.199 4.350 0.001 0.000 0.267 8 T C 1.765 176.415 174.700 -0.083 0.000 1.046 8 T CA 1.267 63.395 62.100 0.046 0.000 1.139 8 T CB -0.540 68.460 68.868 0.220 0.000 0.871 8 T HN 0.227 nan 8.240 nan 0.000 0.454 9 L N 1.517 122.693 121.223 -0.080 0.000 2.046 9 L HA 0.015 4.356 4.340 0.001 0.000 0.208 9 L C 2.485 179.251 176.870 -0.173 0.000 1.077 9 L CA 1.594 56.367 54.840 -0.112 0.000 0.747 9 L CB -0.531 41.460 42.059 -0.113 0.000 0.896 9 L HN 0.078 nan 8.230 nan 0.000 0.432 10 R N -0.712 119.672 120.500 -0.195 0.000 2.094 10 R HA -0.201 4.140 4.340 0.001 0.000 0.239 10 R C 2.239 178.403 176.300 -0.227 0.000 1.137 10 R CA 2.007 57.992 56.100 -0.192 0.000 0.943 10 R CB -0.840 29.335 30.300 -0.209 0.000 0.850 10 R HN 0.389 nan 8.270 nan 0.000 0.433 11 L N -0.478 120.494 121.223 -0.418 0.000 2.083 11 L HA -0.096 4.245 4.340 0.001 0.000 0.209 11 L C 2.630 179.263 176.870 -0.396 0.000 1.083 11 L CA 1.359 55.877 54.840 -0.536 0.000 0.752 11 L CB -0.864 40.494 42.059 -1.168 0.000 0.899 11 L HN 0.388 nan 8.230 nan 0.000 0.433 12 G N -0.208 108.407 108.800 -0.308 0.000 2.418 12 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 12 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 12 G C 1.119 176.040 174.900 0.034 0.000 1.158 12 G CA 0.854 45.978 45.100 0.039 0.000 0.771 12 G HN 0.288 nan 8.290 nan 0.000 0.545 13 D N 0.982 121.356 120.400 -0.043 0.000 2.123 13 D HA -0.106 4.535 4.640 0.001 0.000 0.196 13 D C 2.414 178.781 176.300 0.111 0.000 0.992 13 D CA 0.794 54.807 54.000 0.021 0.000 0.833 13 D CB -0.281 40.502 40.800 -0.029 0.000 0.954 13 D HN 0.138 nan 8.370 nan 0.000 0.455 14 N N 0.345 119.089 118.700 0.074 0.000 2.036 14 N HA -0.146 4.595 4.740 0.001 0.000 0.195 14 N C 2.037 177.658 175.510 0.186 0.000 1.037 14 N CA 0.996 54.110 53.050 0.106 0.000 0.855 14 N CB -0.900 37.668 38.487 0.135 0.000 1.033 14 N HN 0.260 nan 8.380 nan 0.000 0.423 15 C N 0.397 119.841 119.300 0.239 0.000 2.440 15 C HA 0.044 4.505 4.460 0.001 0.000 0.278 15 C C 2.753 177.859 174.990 0.194 0.000 1.295 15 C CA -0.182 59.000 59.018 0.273 0.000 1.738 15 C CB -1.177 26.743 27.740 0.300 0.000 1.987 15 C HN 0.378 nan 8.230 nan 0.000 0.492 16 L N 0.957 122.278 121.223 0.163 0.000 2.005 16 L HA -0.054 4.287 4.340 0.001 0.000 0.207 16 L C 2.542 179.493 176.870 0.135 0.000 1.072 16 L CA 1.924 56.849 54.840 0.140 0.000 0.744 16 L CB -0.820 41.323 42.059 0.140 0.000 0.895 16 L HN 0.175 nan 8.230 nan 0.000 0.433 17 V N -0.398 119.602 119.914 0.145 0.000 2.295 17 V HA -0.279 3.841 4.120 0.001 0.000 0.246 17 V C 2.517 178.650 176.094 0.065 0.000 1.049 17 V CA 1.812 64.160 62.300 0.079 0.000 1.024 17 V CB -0.748 31.107 31.823 0.053 0.000 0.648 17 V HN 0.497 nan 8.190 nan 0.000 0.447 18 L N 1.075 122.352 121.223 0.090 0.000 2.046 18 L HA -0.159 4.182 4.340 0.001 0.000 0.208 18 L C 2.752 179.685 176.870 0.105 0.000 1.077 18 L CA 2.489 57.387 54.840 0.096 0.000 0.747 18 L CB -0.807 41.328 42.059 0.127 0.000 0.896 18 L HN 0.538 nan 8.230 nan 0.000 0.432 19 S N -1.853 113.915 115.700 0.114 0.000 2.382 19 S HA -0.239 4.232 4.470 0.001 0.000 0.228 19 S C 1.952 176.608 174.600 0.094 0.000 1.027 19 S CA 1.014 59.275 58.200 0.102 0.000 0.991 19 S CB -0.577 62.686 63.200 0.105 0.000 0.823 19 S HN 0.549 nan 8.310 nan 0.000 0.469 20 Q N 1.080 120.931 119.800 0.086 0.000 2.050 20 Q HA 0.019 4.360 4.340 0.001 0.000 0.202 20 Q C 2.528 178.566 176.000 0.062 0.000 0.980 20 Q CA 1.193 57.038 55.803 0.071 0.000 0.840 20 Q CB -0.447 28.321 28.738 0.050 0.000 0.898 20 Q HN 0.491 nan 8.270 nan 0.000 0.424 21 R N 0.470 121.005 120.500 0.059 0.000 2.083 21 R HA -0.088 4.253 4.340 0.001 0.000 0.237 21 R C 2.448 178.839 176.300 0.151 0.000 1.137 21 R CA 0.951 57.091 56.100 0.068 0.000 0.951 21 R CB -0.975 29.362 30.300 0.063 0.000 0.851 21 R HN 0.314 nan 8.270 nan 0.000 0.434 22 L N -0.528 120.802 121.223 0.179 0.000 2.083 22 L HA -0.094 4.247 4.340 0.001 0.000 0.209 22 L C 2.471 179.479 176.870 0.230 0.000 1.083 22 L CA 1.382 56.370 54.840 0.246 0.000 0.752 22 L CB -0.843 41.299 42.059 0.137 0.000 0.899 22 L HN 0.320 nan 8.230 nan 0.000 0.433 23 G N -0.297 108.589 108.800 0.144 0.000 2.448 23 G HA2 -0.233 3.728 3.960 0.001 0.000 0.219 23 G HA3 -0.233 3.728 3.960 0.001 0.000 0.219 23 G C 1.378 176.349 174.900 0.118 0.000 1.127 23 G CA 0.489 45.659 45.100 0.117 0.000 0.766 23 G HN 0.447 nan 8.290 nan 0.000 0.552 24 E N -0.604 119.648 120.200 0.087 0.000 2.204 24 E HA -0.129 4.222 4.350 0.001 0.000 0.195 24 E C 1.985 178.611 176.600 0.042 0.000 0.990 24 E CA 0.501 56.908 56.400 0.011 0.000 0.821 24 E CB -0.179 29.452 29.700 -0.114 0.000 0.750 24 E HN 0.735 nan 8.360 nan 0.000 0.477 25 W N 0.905 122.264 121.300 0.099 0.000 2.525 25 W HA -0.038 4.623 4.660 0.001 0.000 0.259 25 W C 1.036 177.614 176.519 0.098 0.000 1.253 25 W CA -0.276 57.139 57.345 0.118 0.000 1.262 25 W CB -0.047 29.460 29.460 0.077 0.000 1.122 25 W HN -0.002 nan 8.180 nan 0.000 0.607 26 C N 1.735 121.186 119.300 0.251 0.000 2.517 26 C HA 0.300 4.761 4.460 0.001 0.000 0.403 26 C C 1.775 176.720 174.990 -0.076 0.000 1.467 26 C CA 1.397 60.472 59.018 0.094 0.000 1.542 26 C CB -1.099 26.674 27.740 0.054 0.000 2.482 26 C HN 0.809 nan 8.230 nan 0.000 0.610 27 G N 4.811 113.551 108.800 -0.100 0.000 2.162 27 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 27 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 27 G C 0.149 174.849 174.900 -0.333 0.000 0.976 27 G CA 1.014 45.967 45.100 -0.244 0.000 0.655 27 G HN 0.997 nan 8.290 nan 0.000 0.533 28 H N -0.427 118.720 119.070 0.129 0.000 3.233 28 H HA 0.609 5.166 4.556 0.001 0.000 0.263 28 H C 1.564 177.069 175.328 0.295 0.000 1.168 28 H CA 0.097 56.234 56.048 0.148 0.000 1.159 28 H CB 0.796 30.591 29.762 0.056 0.000 1.593 28 H HN 0.649 nan 8.280 nan 0.000 0.580 29 A N 1.504 124.523 122.820 0.332 0.000 2.366 29 A HA 0.188 4.508 4.320 0.001 0.000 0.249 29 A C -1.169 176.370 177.584 -0.074 0.000 1.084 29 A CA -1.054 51.042 52.037 0.100 0.000 0.794 29 A CB 0.252 19.174 19.000 -0.130 0.000 1.034 29 A HN 0.078 nan 8.150 nan 0.000 0.491 30 P HA -0.039 nan 4.420 nan 0.000 0.218 30 P C -0.008 177.177 177.300 -0.192 0.000 1.149 30 P CA 1.314 64.255 63.100 -0.265 0.000 0.817 30 P CB 0.232 31.631 31.700 -0.501 0.000 0.785 31 E N -2.509 117.556 120.200 -0.226 0.000 2.393 31 E HA 0.211 4.562 4.350 0.001 0.000 0.273 31 E C 0.190 176.748 176.600 -0.071 0.000 0.918 31 E CA -0.862 55.474 56.400 -0.106 0.000 0.773 31 E CB 1.556 31.219 29.700 -0.061 0.000 1.275 31 E HN -0.249 nan 8.360 nan 0.000 0.451 32 L N 1.911 123.119 121.223 -0.025 0.000 1.990 32 L HA -0.214 4.126 4.340 0.001 0.000 0.213 32 L C 2.091 178.964 176.870 0.006 0.000 1.072 32 L CA 2.262 57.096 54.840 -0.010 0.000 0.755 32 L CB -0.396 41.663 42.059 0.001 0.000 0.889 32 L HN 0.800 nan 8.230 nan 0.000 0.432 33 E N -0.512 119.710 120.200 0.037 0.000 2.085 33 E HA -0.260 4.091 4.350 0.001 0.000 0.194 33 E C 2.209 178.874 176.600 0.108 0.000 0.994 33 E CA 2.027 58.477 56.400 0.084 0.000 0.801 33 E CB -0.259 29.520 29.700 0.131 0.000 0.743 33 E HN 0.675 nan 8.360 nan 0.000 0.453 34 I N 1.081 121.694 120.570 0.072 0.000 2.226 34 I HA -0.248 3.923 4.170 0.001 0.000 0.245 34 I C 2.432 178.518 176.117 -0.053 0.000 1.100 34 I CA 1.077 62.392 61.300 0.024 0.000 1.374 34 I CB -0.408 37.379 38.000 -0.356 0.000 1.057 34 I HN 0.193 nan 8.210 nan 0.000 0.413 35 D N 1.235 121.591 120.400 -0.073 0.000 2.104 35 D HA -0.161 4.479 4.640 0.001 0.000 0.194 35 D C 2.339 178.623 176.300 -0.027 0.000 0.994 35 D CA 1.491 55.466 54.000 -0.042 0.000 0.830 35 D CB -0.010 40.776 40.800 -0.023 0.000 0.959 35 D HN 0.265 nan 8.370 nan 0.000 0.452 36 L N 0.425 121.637 121.223 -0.019 0.000 2.083 36 L HA -0.133 4.208 4.340 0.001 0.000 0.209 36 L C 2.710 179.546 176.870 -0.058 0.000 1.083 36 L CA 1.075 55.901 54.840 -0.024 0.000 0.752 36 L CB -0.408 41.646 42.059 -0.008 0.000 0.899 36 L HN -0.021 nan 8.230 nan 0.000 0.433 37 A N 0.239 123.016 122.820 -0.073 0.000 1.898 37 A HA -0.122 4.199 4.320 0.001 0.000 0.216 37 A C 2.260 179.629 177.584 -0.358 0.000 1.181 37 A CA 1.252 53.157 52.037 -0.219 0.000 0.620 37 A CB -0.612 18.260 19.000 -0.214 0.000 0.819 37 A HN 0.339 nan 8.150 nan 0.000 0.442 38 L N -0.777 120.292 121.223 -0.257 0.000 2.093 38 L HA -0.178 4.163 4.340 0.001 0.000 0.208 38 L C 3.101 179.909 176.870 -0.104 0.000 1.085 38 L CA 0.974 55.692 54.840 -0.204 0.000 0.755 38 L CB -0.578 41.407 42.059 -0.124 0.000 0.904 38 L HN 0.440 nan 8.230 nan 0.000 0.435 39 A N 0.556 123.343 122.820 -0.056 0.000 1.877 39 A HA -0.292 4.029 4.320 0.001 0.000 0.216 39 A C 2.039 179.599 177.584 -0.040 0.000 1.186 39 A CA 2.315 54.341 52.037 -0.018 0.000 0.620 39 A CB -0.862 18.136 19.000 -0.004 0.000 0.822 39 A HN 0.513 nan 8.150 nan 0.000 0.443 40 N N -0.075 118.582 118.700 -0.073 0.000 2.104 40 N HA -0.132 4.609 4.740 0.001 0.000 0.190 40 N C 1.502 176.974 175.510 -0.063 0.000 1.024 40 N CA 1.976 54.989 53.050 -0.062 0.000 0.853 40 N CB -0.361 38.079 38.487 -0.078 0.000 1.008 40 N HN 0.534 nan 8.380 nan 0.000 0.424 41 I N -0.282 120.192 120.570 -0.160 0.000 2.252 41 I HA -0.118 4.053 4.170 0.001 0.000 0.245 41 I C 2.444 178.472 176.117 -0.149 0.000 1.102 41 I CA 1.139 62.269 61.300 -0.283 0.000 1.385 41 I CB -0.841 36.882 38.000 -0.462 0.000 1.064 41 I HN 0.283 nan 8.210 nan 0.000 0.414 42 G N 1.300 110.059 108.800 -0.069 0.000 2.469 42 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 42 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 42 G C 1.725 176.647 174.900 0.035 0.000 1.150 42 G CA 0.749 45.855 45.100 0.010 0.000 0.763 42 G HN 0.271 nan 8.290 nan 0.000 0.561 43 L N 0.200 121.438 121.223 0.026 0.000 2.056 43 L HA -0.019 4.322 4.340 0.001 0.000 0.207 43 L C 2.596 179.501 176.870 0.057 0.000 1.078 43 L CA 0.992 55.856 54.840 0.040 0.000 0.749 43 L CB -0.368 41.706 42.059 0.026 0.000 0.901 43 L HN 0.077 nan 8.230 nan 0.000 0.433 44 D N 0.344 120.792 120.400 0.079 0.000 2.106 44 D HA -0.202 4.439 4.640 0.001 0.000 0.191 44 D C 2.334 178.720 176.300 0.143 0.000 0.997 44 D CA 1.407 55.491 54.000 0.140 0.000 0.834 44 D CB -0.301 40.690 40.800 0.319 0.000 0.956 44 D HN 0.231 nan 8.370 nan 0.000 0.448 45 L N 0.032 121.347 121.223 0.153 0.000 2.083 45 L HA -0.139 4.201 4.340 0.001 0.000 0.209 45 L C 2.404 179.355 176.870 0.136 0.000 1.083 45 L CA 0.378 55.322 54.840 0.174 0.000 0.752 45 L CB -0.354 41.814 42.059 0.182 0.000 0.899 45 L HN 0.074 nan 8.230 nan 0.000 0.433 46 L N 0.248 121.532 121.223 0.102 0.000 2.046 46 L HA -0.085 4.256 4.340 0.001 0.000 0.208 46 L C 2.345 179.253 176.870 0.064 0.000 1.077 46 L CA 2.204 57.095 54.840 0.085 0.000 0.747 46 L CB -1.182 40.922 42.059 0.076 0.000 0.896 46 L HN 0.131 nan 8.230 nan 0.000 0.432 47 G N -1.350 107.479 108.800 0.049 0.000 2.446 47 G HA2 -0.302 3.659 3.960 0.001 0.000 0.217 47 G HA3 -0.302 3.659 3.960 0.001 0.000 0.217 47 G C 1.454 176.346 174.900 -0.012 0.000 1.168 47 G CA 0.869 45.977 45.100 0.013 0.000 0.771 47 G HN 0.566 nan 8.290 nan 0.000 0.551 48 Q N 0.229 120.032 119.800 0.005 0.000 2.061 48 Q HA -0.050 4.291 4.340 0.001 0.000 0.204 48 Q C 3.049 179.117 176.000 0.112 0.000 0.984 48 Q CA 1.371 57.163 55.803 -0.018 0.000 0.846 48 Q CB -0.331 28.435 28.738 0.048 0.000 0.902 48 Q HN 0.474 nan 8.270 nan 0.000 0.421 49 A N 1.382 124.305 122.820 0.172 0.000 1.883 49 A HA -0.235 4.086 4.320 0.001 0.000 0.217 49 A C 2.033 179.689 177.584 0.119 0.000 1.186 49 A CA 1.474 53.625 52.037 0.190 0.000 0.624 49 A CB -0.496 18.581 19.000 0.130 0.000 0.822 49 A HN 0.208 nan 8.150 nan 0.000 0.444 50 R N -0.489 120.042 120.500 0.052 0.000 2.096 50 R HA -0.128 4.213 4.340 0.001 0.000 0.235 50 R C 1.857 178.158 176.300 0.001 0.000 1.127 50 R CA 1.447 57.557 56.100 0.018 0.000 0.968 50 R CB -0.515 29.790 30.300 0.009 0.000 0.861 50 R HN 0.563 nan 8.270 nan 0.000 0.440 51 N N 0.519 119.184 118.700 -0.058 0.000 2.058 51 N HA -0.145 4.596 4.740 0.001 0.000 0.191 51 N C 1.703 177.153 175.510 -0.101 0.000 1.037 51 N CA 1.377 54.334 53.050 -0.155 0.000 0.848 51 N CB -0.546 37.739 38.487 -0.337 0.000 1.021 51 N HN 0.085 nan 8.380 nan 0.000 0.422 52 F N 0.873 120.838 119.950 0.025 0.000 2.102 52 F HA -0.055 4.473 4.527 0.001 0.000 0.298 52 F C 2.120 177.953 175.800 0.055 0.000 1.105 52 F CA 0.503 58.542 58.000 0.065 0.000 1.239 52 F CB -0.696 38.331 39.000 0.045 0.000 0.991 52 F HN -0.043 nan 8.300 nan 0.000 0.474 53 L N -0.685 120.653 121.223 0.191 0.000 2.046 53 L HA -0.200 4.141 4.340 0.001 0.000 0.208 53 L C 2.492 179.398 176.870 0.059 0.000 1.077 53 L CA 1.566 56.449 54.840 0.071 0.000 0.747 53 L CB -1.309 40.751 42.059 0.000 0.000 0.896 53 L HN -0.006 nan 8.230 nan 0.000 0.432 54 S N -1.946 113.797 115.700 0.072 0.000 2.368 54 S HA -0.219 4.252 4.470 0.001 0.000 0.225 54 S C 1.918 176.596 174.600 0.130 0.000 1.030 54 S CA 1.040 59.282 58.200 0.071 0.000 0.999 54 S CB -0.454 62.776 63.200 0.050 0.000 0.844 54 S HN 0.430 nan 8.310 nan 0.000 0.459 55 Y N 2.440 122.748 120.300 0.015 0.000 2.145 55 Y HA -0.087 4.464 4.550 0.002 0.000 0.286 55 Y C 2.439 178.366 175.900 0.045 0.000 1.145 55 Y CA 0.755 58.873 58.100 0.030 0.000 1.148 55 Y CB -1.068 37.418 38.460 0.043 0.000 0.981 55 Y HN 0.206 nan 8.280 nan 0.000 0.507 56 A N 0.247 123.062 122.820 -0.008 0.000 1.933 56 A HA -0.098 4.223 4.320 0.001 0.000 0.218 56 A C 2.472 180.003 177.584 -0.088 0.000 1.175 56 A CA 1.941 53.916 52.037 -0.103 0.000 0.628 56 A CB -1.397 17.584 19.000 -0.033 0.000 0.814 56 A HN 0.554 nan 8.150 nan 0.000 0.444 57 A N -0.278 122.522 122.820 -0.033 0.000 1.902 57 A HA -0.163 4.158 4.320 0.001 0.000 0.217 57 A C 1.933 179.502 177.584 -0.026 0.000 1.181 57 A CA 1.603 53.625 52.037 -0.024 0.000 0.623 57 A CB -0.493 18.507 19.000 -0.001 0.000 0.818 57 A HN 0.636 nan 8.150 nan 0.000 0.443 58 E N -0.164 120.027 120.200 -0.014 0.000 2.031 58 E HA -0.180 4.171 4.350 0.001 0.000 0.193 58 E C 1.989 178.551 176.600 -0.063 0.000 0.994 58 E CA 1.358 57.755 56.400 -0.005 0.000 0.800 58 E CB -0.342 29.402 29.700 0.074 0.000 0.752 58 E HN 0.625 nan 8.360 nan 0.000 0.447 59 L N 0.520 121.641 121.223 -0.170 0.000 2.042 59 L HA -0.201 4.139 4.340 0.001 0.000 0.210 59 L C 2.529 179.337 176.870 -0.104 0.000 1.076 59 L CA 1.157 55.881 54.840 -0.192 0.000 0.749 59 L CB -0.429 41.426 42.059 -0.341 0.000 0.893 59 L HN 0.143 nan 8.230 nan 0.000 0.432 60 A N -0.618 122.150 122.820 -0.087 0.000 2.066 60 A HA 0.125 4.446 4.320 0.001 0.000 0.218 60 A C 1.959 179.522 177.584 -0.034 0.000 1.157 60 A CA 1.091 53.096 52.037 -0.054 0.000 0.670 60 A CB -0.611 18.360 19.000 -0.049 0.000 0.804 60 A HN 0.567 nan 8.150 nan 0.000 0.453 61 G N -0.749 108.033 108.800 -0.030 0.000 2.184 61 G HA2 -0.267 3.694 3.960 0.001 0.000 0.264 61 G HA3 -0.267 3.694 3.960 0.001 0.000 0.264 61 G C -0.067 174.828 174.900 -0.008 0.000 0.975 61 G CA 0.739 45.830 45.100 -0.015 0.000 0.642 61 G HN 1.158 nan 8.290 nan 0.000 0.536 62 E N -1.254 118.940 120.200 -0.010 0.000 2.433 62 E HA 0.616 4.967 4.350 0.001 0.000 0.278 62 E C 0.673 177.271 176.600 -0.003 0.000 0.976 62 E CA -0.554 55.844 56.400 -0.004 0.000 0.793 62 E CB 1.453 31.151 29.700 -0.003 0.000 1.311 62 E HN 1.761 nan 8.360 nan 0.000 0.460 63 G N 1.351 110.153 108.800 0.004 0.000 2.692 63 G HA2 -0.089 3.872 3.960 0.001 0.000 0.248 63 G HA3 -0.089 3.872 3.960 0.001 0.000 0.248 63 G C -0.714 174.191 174.900 0.009 0.000 1.340 63 G CA 0.619 45.724 45.100 0.008 0.000 0.896 63 G HN 1.172 nan 8.290 nan 0.000 0.570 64 D N -3.173 117.234 120.400 0.011 0.000 2.768 64 D HA 0.452 5.092 4.640 0.001 0.000 0.327 64 D C 0.872 177.174 176.300 0.003 0.000 1.302 64 D CA 0.186 54.194 54.000 0.013 0.000 0.897 64 D CB 0.039 40.855 40.800 0.027 0.000 1.420 64 D HN 0.622 nan 8.370 nan 0.000 0.494 65 E N -0.639 119.564 120.200 0.006 0.000 2.149 65 E HA -0.348 4.003 4.350 0.001 0.000 0.215 65 E C 0.632 177.206 176.600 -0.044 0.000 1.055 65 E CA 2.478 58.870 56.400 -0.013 0.000 0.870 65 E CB -0.052 29.656 29.700 0.013 0.000 0.764 65 E HN 0.441 nan 8.360 nan 0.000 0.463 66 D N -1.383 119.034 120.400 0.029 0.000 2.183 66 D HA -0.089 4.552 4.640 0.001 0.000 0.205 66 D C 2.139 178.506 176.300 0.111 0.000 0.962 66 D CA 1.744 55.813 54.000 0.116 0.000 0.849 66 D CB -0.559 40.392 40.800 0.251 0.000 0.978 66 D HN 0.389 nan 8.370 nan 0.000 0.488 67 T N -0.477 114.120 114.554 0.072 0.000 2.746 67 T HA -0.104 4.247 4.350 0.001 0.000 0.267 67 T C 2.306 177.013 174.700 0.012 0.000 1.039 67 T CA 0.745 62.883 62.100 0.063 0.000 1.142 67 T CB -0.684 68.208 68.868 0.040 0.000 0.866 67 T HN 0.097 nan 8.240 nan 0.000 0.444 68 L N 0.961 122.154 121.223 -0.049 0.000 2.056 68 L HA 0.060 4.401 4.340 0.001 0.000 0.207 68 L C 3.345 180.113 176.870 -0.170 0.000 1.078 68 L CA 1.271 56.043 54.840 -0.114 0.000 0.749 68 L CB -0.729 41.254 42.059 -0.126 0.000 0.901 68 L HN 0.415 nan 8.230 nan 0.000 0.433 69 A N -0.638 122.025 122.820 -0.262 0.000 1.929 69 A HA -0.100 4.221 4.320 0.001 0.000 0.216 69 A C 1.677 179.052 177.584 -0.349 0.000 1.176 69 A CA 1.385 53.147 52.037 -0.459 0.000 0.628 69 A CB -0.313 18.110 19.000 -0.962 0.000 0.816 69 A HN 0.381 nan 8.150 nan 0.000 0.444 70 F N -1.021 118.999 119.950 0.117 0.000 2.746 70 F HA 0.142 4.669 4.527 0.001 0.000 0.313 70 F C 1.967 177.819 175.800 0.088 0.000 1.095 70 F CA 0.892 58.951 58.000 0.098 0.000 1.224 70 F CB 0.094 39.131 39.000 0.061 0.000 1.060 70 F HN 0.226 nan 8.300 nan 0.000 0.584 71 T N -2.648 112.037 114.554 0.219 0.000 3.085 71 T HA 0.322 4.673 4.350 0.001 0.000 0.264 71 T C 0.661 175.440 174.700 0.133 0.000 1.019 71 T CA -0.244 61.948 62.100 0.153 0.000 0.910 71 T CB 0.048 68.984 68.868 0.113 0.000 1.059 71 T HN -0.077 nan 8.240 nan 0.000 0.542 72 R N 2.296 122.906 120.500 0.183 0.000 2.368 72 R HA 0.516 4.857 4.340 0.001 0.000 0.302 72 R C -0.588 175.865 176.300 0.255 0.000 1.002 72 R CA -0.650 55.575 56.100 0.207 0.000 0.929 72 R CB 0.902 31.317 30.300 0.191 0.000 1.073 72 R HN 0.521 nan 8.270 nan 0.000 0.464 73 D N -0.174 120.328 120.400 0.170 0.000 2.466 73 D HA -0.022 4.619 4.640 0.001 0.000 0.262 73 D C 0.819 177.197 176.300 0.130 0.000 1.177 73 D CA -0.680 53.380 54.000 0.100 0.000 1.035 73 D CB 0.458 41.292 40.800 0.056 0.000 1.105 73 D HN 0.583 nan 8.370 nan 0.000 0.551 74 E N -0.183 120.021 120.200 0.007 0.000 2.160 74 E HA -0.321 4.030 4.350 0.001 0.000 0.195 74 E C 1.748 178.434 176.600 0.144 0.000 0.991 74 E CA 0.862 57.232 56.400 -0.050 0.000 0.810 74 E CB -0.399 29.223 29.700 -0.129 0.000 0.742 74 E HN 0.538 nan 8.360 nan 0.000 0.466 75 R N 0.918 121.512 120.500 0.156 0.000 2.189 75 R HA -0.098 4.243 4.340 0.001 0.000 0.223 75 R C 1.623 178.029 176.300 0.176 0.000 1.092 75 R CA 1.378 57.583 56.100 0.174 0.000 0.989 75 R CB -0.236 30.126 30.300 0.104 0.000 0.876 75 R HN 0.299 nan 8.270 nan 0.000 0.457 76 Q N -0.068 119.843 119.800 0.185 0.000 2.408 76 Q HA 0.156 4.496 4.340 0.001 0.000 0.205 76 Q C -0.486 175.581 176.000 0.111 0.000 0.919 76 Q CA 0.004 55.882 55.803 0.125 0.000 0.932 76 Q CB 0.266 29.056 28.738 0.087 0.000 1.058 76 Q HN 0.139 nan 8.270 nan 0.000 0.517 77 F N 0.704 120.681 119.950 0.045 0.000 2.412 77 F HA 0.044 4.572 4.527 0.001 0.000 0.348 77 F C 1.042 176.961 175.800 0.198 0.000 1.102 77 F CA -0.182 57.841 58.000 0.039 0.000 1.196 77 F CB 1.338 40.262 39.000 -0.126 0.000 1.144 77 F HN -0.119 nan 8.300 nan 0.000 0.541 78 S N 1.478 117.289 115.700 0.185 0.000 2.754 78 S HA 0.128 4.599 4.470 0.001 0.000 0.247 78 S C -0.096 174.566 174.600 0.103 0.000 1.031 78 S CA -0.863 57.412 58.200 0.125 0.000 1.014 78 S CB -0.835 62.367 63.200 0.003 0.000 0.918 78 S HN 0.636 nan 8.310 nan 0.000 0.519 79 N N 1.878 120.709 118.700 0.219 0.000 2.453 79 N HA 0.151 4.891 4.740 0.001 0.000 0.253 79 N C -0.108 175.427 175.510 0.042 0.000 1.252 79 N CA -0.414 52.705 53.050 0.116 0.000 0.917 79 N CB 0.610 39.194 38.487 0.162 0.000 1.117 79 N HN 0.286 nan 8.380 nan 0.000 0.442 80 L N 1.066 122.227 121.223 -0.104 0.000 2.485 80 L HA -0.036 4.305 4.340 0.001 0.000 0.275 80 L C 1.993 178.775 176.870 -0.146 0.000 1.207 80 L CA -0.298 54.417 54.840 -0.207 0.000 0.855 80 L CB 0.347 42.159 42.059 -0.411 0.000 1.114 80 L HN 0.495 nan 8.230 nan 0.000 0.485 81 L N 2.208 123.337 121.223 -0.157 0.000 2.131 81 L HA -0.216 4.125 4.340 0.001 0.000 0.210 81 L C 2.199 178.818 176.870 -0.420 0.000 1.092 81 L CA 0.538 55.258 54.840 -0.200 0.000 0.759 81 L CB -0.345 41.641 42.059 -0.122 0.000 0.903 81 L HN 0.637 nan 8.230 nan 0.000 0.435 82 L N 0.464 121.479 121.223 -0.345 0.000 2.051 82 L HA -0.204 4.137 4.340 0.001 0.000 0.214 82 L C 2.547 179.287 176.870 -0.216 0.000 1.076 82 L CA 2.189 56.858 54.840 -0.284 0.000 0.758 82 L CB -0.518 41.458 42.059 -0.140 0.000 0.890 82 L HN 0.223 nan 8.230 nan 0.000 0.433 83 V N -1.889 117.926 119.914 -0.165 0.000 2.809 83 V HA -0.149 3.972 4.120 0.001 0.000 0.256 83 V C 2.124 178.164 176.094 -0.089 0.000 1.080 83 V CA 1.521 63.769 62.300 -0.086 0.000 1.102 83 V CB -1.250 30.550 31.823 -0.038 0.000 0.705 83 V HN 0.773 nan 8.190 nan 0.000 0.475 84 E N -0.190 119.932 120.200 -0.131 0.000 2.442 84 E HA -0.009 4.342 4.350 0.001 0.000 0.195 84 E C 0.479 176.978 176.600 -0.168 0.000 1.030 84 E CA -0.371 55.959 56.400 -0.117 0.000 0.869 84 E CB -0.166 29.483 29.700 -0.084 0.000 0.857 84 E HN 0.593 nan 8.360 nan 0.000 0.505 85 Q N 2.624 122.267 119.800 -0.262 0.000 2.369 85 Q HA 0.102 4.443 4.340 0.001 0.000 0.295 85 Q C -2.024 173.798 176.000 -0.297 0.000 1.075 85 Q CA -1.631 53.957 55.803 -0.358 0.000 0.941 85 Q CB -0.134 28.431 28.738 -0.288 0.000 1.260 85 Q HN 0.205 nan 8.270 nan 0.000 0.417 86 P HA 0.003 nan 4.420 nan 0.000 0.270 86 P C 0.345 177.581 177.300 -0.107 0.000 1.223 86 P CA -0.189 62.762 63.100 -0.248 0.000 0.785 86 P CB 0.615 32.157 31.700 -0.263 0.000 0.923 87 N N 0.743 119.402 118.700 -0.068 0.000 2.149 87 N HA -0.124 4.617 4.740 0.001 0.000 0.188 87 N C 1.520 177.097 175.510 0.112 0.000 1.019 87 N CA 1.612 54.701 53.050 0.064 0.000 0.857 87 N CB -0.979 37.430 38.487 -0.131 0.000 0.997 87 N HN 0.729 nan 8.380 nan 0.000 0.426 88 G N 1.224 110.021 108.800 -0.006 0.000 2.596 88 G HA2 -0.387 3.574 3.960 0.001 0.000 0.295 88 G HA3 -0.387 3.574 3.960 0.001 0.000 0.295 88 G C 0.102 175.067 174.900 0.109 0.000 1.240 88 G CA 0.671 45.789 45.100 0.030 0.000 0.985 88 G HN 0.656 nan 8.290 nan 0.000 0.555 89 N N -0.197 118.605 118.700 0.171 0.000 2.405 89 N HA 0.530 5.271 4.740 0.001 0.000 0.269 89 N C 0.981 176.750 175.510 0.432 0.000 1.249 89 N CA 0.081 53.300 53.050 0.281 0.000 0.974 89 N CB 0.090 38.682 38.487 0.176 0.000 1.204 89 N HN 0.618 nan 8.380 nan 0.000 0.565 90 F N 0.028 120.118 119.950 0.234 0.000 2.161 90 F HA -0.048 4.480 4.527 0.001 0.000 0.300 90 F C 2.183 177.937 175.800 -0.077 0.000 1.089 90 F CA 1.739 59.713 58.000 -0.043 0.000 1.282 90 F CB -0.919 37.932 39.000 -0.247 0.000 1.010 90 F HN 0.615 nan 8.300 nan 0.000 0.485 91 A N 0.030 122.770 122.820 -0.133 0.000 1.902 91 A HA -0.194 4.127 4.320 0.001 0.000 0.217 91 A C 2.060 179.548 177.584 -0.159 0.000 1.181 91 A CA 1.919 53.825 52.037 -0.217 0.000 0.623 91 A CB -1.019 17.941 19.000 -0.068 0.000 0.818 91 A HN 0.421 nan 8.150 nan 0.000 0.443 92 D N -0.569 119.815 120.400 -0.027 0.000 2.123 92 D HA -0.105 4.536 4.640 0.001 0.000 0.196 92 D C 1.980 178.278 176.300 -0.002 0.000 0.992 92 D CA 1.889 55.898 54.000 0.014 0.000 0.833 92 D CB -0.698 40.146 40.800 0.074 0.000 0.954 92 D HN 0.386 nan 8.370 nan 0.000 0.455 93 T N 1.306 115.882 114.554 0.036 0.000 2.777 93 T HA -0.079 4.272 4.350 0.001 0.000 0.266 93 T C 1.971 176.595 174.700 -0.126 0.000 1.040 93 T CA 0.332 62.461 62.100 0.048 0.000 1.141 93 T CB 0.031 69.026 68.868 0.212 0.000 0.868 93 T HN 0.056 nan 8.240 nan 0.000 0.444 94 I N 1.708 122.068 120.570 -0.350 0.000 2.179 94 I HA -0.116 4.055 4.170 0.001 0.000 0.242 94 I C 2.904 178.892 176.117 -0.216 0.000 1.088 94 I CA 1.138 62.219 61.300 -0.365 0.000 1.357 94 I CB -1.644 35.979 38.000 -0.629 0.000 1.051 94 I HN 0.175 nan 8.210 nan 0.000 0.409 95 A N 0.714 123.380 122.820 -0.258 0.000 1.883 95 A HA -0.261 4.060 4.320 0.001 0.000 0.217 95 A C 2.564 179.830 177.584 -0.529 0.000 1.186 95 A CA 1.977 53.755 52.037 -0.432 0.000 0.624 95 A CB -0.750 18.045 19.000 -0.342 0.000 0.822 95 A HN 0.361 nan 8.150 nan 0.000 0.444 96 R N -1.051 119.329 120.500 -0.201 0.000 2.083 96 R HA -0.238 4.103 4.340 0.001 0.000 0.237 96 R C 2.416 178.738 176.300 0.037 0.000 1.137 96 R CA 2.067 58.147 56.100 -0.032 0.000 0.951 96 R CB -0.293 30.021 30.300 0.024 0.000 0.851 96 R HN 0.534 nan 8.270 nan 0.000 0.434 97 Q N -0.407 119.421 119.800 0.047 0.000 2.050 97 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 97 Q C 1.771 177.902 176.000 0.219 0.000 0.980 97 Q CA 1.957 57.846 55.803 0.143 0.000 0.840 97 Q CB -0.617 28.222 28.738 0.169 0.000 0.898 97 Q HN 0.481 nan 8.270 nan 0.000 0.424 98 Y N -0.222 120.099 120.300 0.034 0.000 2.128 98 Y HA -0.246 4.304 4.550 0.001 0.000 0.284 98 Y C 1.646 177.720 175.900 0.289 0.000 1.154 98 Y CA 1.688 59.846 58.100 0.098 0.000 1.149 98 Y CB -0.514 37.933 38.460 -0.021 0.000 0.976 98 Y HN 0.142 nan 8.280 nan 0.000 0.505 99 F N -0.487 119.566 119.950 0.173 0.000 2.126 99 F HA -0.222 4.306 4.527 0.001 0.000 0.299 99 F C 2.427 178.412 175.800 0.308 0.000 1.096 99 F CA 1.168 59.337 58.000 0.281 0.000 1.255 99 F CB -1.471 37.757 39.000 0.380 0.000 0.997 99 F HN 0.158 nan 8.300 nan 0.000 0.479 100 I N 0.122 120.891 120.570 0.332 0.000 2.406 100 I HA -0.190 3.981 4.170 0.001 0.000 0.249 100 I C 1.912 178.123 176.117 0.156 0.000 1.122 100 I CA 1.236 62.616 61.300 0.134 0.000 1.431 100 I CB -0.548 37.438 38.000 -0.022 0.000 1.087 100 I HN -0.085 nan 8.210 nan 0.000 0.424 101 D N 0.825 121.371 120.400 0.242 0.000 2.097 101 D HA -0.152 4.489 4.640 0.001 0.000 0.195 101 D C 2.276 178.718 176.300 0.237 0.000 0.989 101 D CA 1.555 55.740 54.000 0.309 0.000 0.827 101 D CB -0.426 40.578 40.800 0.339 0.000 0.966 101 D HN 0.415 nan 8.370 nan 0.000 0.456 102 A N 0.100 122.992 122.820 0.121 0.000 1.940 102 A HA -0.177 4.143 4.320 0.001 0.000 0.219 102 A C 2.149 179.933 177.584 0.333 0.000 1.176 102 A CA 1.417 53.485 52.037 0.052 0.000 0.631 102 A CB -1.122 17.645 19.000 -0.388 0.000 0.814 102 A HN 0.392 nan 8.150 nan 0.000 0.446 103 W N -0.077 121.399 121.300 0.293 0.000 2.407 103 W HA -0.122 4.539 4.660 0.001 0.000 0.305 103 W C 2.234 178.756 176.519 0.006 0.000 1.196 103 W CA 2.002 59.447 57.345 0.167 0.000 1.311 103 W CB -0.519 28.896 29.460 -0.076 0.000 1.135 103 W HN 0.581 nan 8.180 nan 0.000 0.514 104 H N -1.429 117.699 119.070 0.098 0.000 2.319 104 H HA -0.222 4.335 4.556 0.001 0.000 0.299 104 H C 2.192 177.369 175.328 -0.251 0.000 1.092 104 H CA 1.947 57.835 56.048 -0.266 0.000 1.302 104 H CB -0.312 29.520 29.762 0.117 0.000 1.373 104 H HN -0.043 nan 8.280 nan 0.000 0.497 105 V N 0.805 120.792 119.914 0.122 0.000 2.287 105 V HA -0.304 3.817 4.120 0.001 0.000 0.248 105 V C 2.648 178.743 176.094 0.001 0.000 1.053 105 V CA 1.727 64.081 62.300 0.090 0.000 1.027 105 V CB -0.869 31.011 31.823 0.095 0.000 0.646 105 V HN 0.558 nan 8.190 nan 0.000 0.447 106 A N -0.383 122.414 122.820 -0.038 0.000 1.902 106 A HA -0.195 4.125 4.320 0.001 0.000 0.217 106 A C 2.157 179.628 177.584 -0.189 0.000 1.181 106 A CA 2.192 54.184 52.037 -0.074 0.000 0.623 106 A CB -0.539 18.454 19.000 -0.012 0.000 0.818 106 A HN 0.477 nan 8.150 nan 0.000 0.443 107 L N -1.640 119.328 121.223 -0.425 0.000 2.005 107 L HA -0.003 4.338 4.340 0.001 0.000 0.207 107 L C 2.112 178.828 176.870 -0.257 0.000 1.072 107 L CA 2.011 56.520 54.840 -0.552 0.000 0.744 107 L CB -0.695 40.681 42.059 -1.138 0.000 0.895 107 L HN 0.289 nan 8.230 nan 0.000 0.433 108 F N -0.052 119.846 119.950 -0.086 0.000 2.293 108 F HA -0.086 4.442 4.527 0.001 0.000 0.300 108 F C 2.475 178.261 175.800 -0.024 0.000 1.086 108 F CA 1.271 59.255 58.000 -0.028 0.000 1.375 108 F CB -1.816 37.175 39.000 -0.015 0.000 1.045 108 F HN 0.070 nan 8.300 nan 0.000 0.516 109 T N -0.097 114.532 114.554 0.125 0.000 2.699 109 T HA -0.213 4.138 4.350 0.001 0.000 0.268 109 T C 2.152 176.880 174.700 0.046 0.000 1.036 109 T CA 1.600 63.738 62.100 0.064 0.000 1.147 109 T CB -0.170 68.715 68.868 0.027 0.000 0.862 109 T HN 0.250 nan 8.240 nan 0.000 0.446 110 R N -0.250 120.267 120.500 0.030 0.000 2.140 110 R HA 0.215 4.556 4.340 0.001 0.000 0.213 110 R C 2.176 178.508 176.300 0.053 0.000 1.059 110 R CA 0.273 56.387 56.100 0.023 0.000 1.000 110 R CB -0.317 29.980 30.300 -0.004 0.000 0.910 110 R HN 0.184 nan 8.270 nan 0.000 0.455 111 L N 1.824 123.105 121.223 0.097 0.000 2.275 111 L HA -0.051 4.290 4.340 0.001 0.000 0.215 111 L C 2.058 179.004 176.870 0.127 0.000 1.119 111 L CA 1.438 56.370 54.840 0.152 0.000 0.790 111 L CB -0.267 41.956 42.059 0.275 0.000 0.919 111 L HN 0.179 nan 8.230 nan 0.000 0.443 112 M N -2.804 116.855 119.600 0.098 0.000 2.630 112 M HA -0.013 4.468 4.480 0.001 0.000 0.254 112 M C 0.595 176.911 176.300 0.026 0.000 1.092 112 M CA 1.308 56.636 55.300 0.046 0.000 1.087 112 M CB -0.400 32.215 32.600 0.025 0.000 1.453 112 M HN 0.204 nan 8.290 nan 0.000 0.509 113 E N 1.216 121.436 120.200 0.034 0.000 2.496 113 E HA 0.204 4.555 4.350 0.001 0.000 0.202 113 E C -0.107 176.506 176.600 0.022 0.000 1.021 113 E CA -0.321 56.090 56.400 0.019 0.000 1.015 113 E CB 0.626 30.334 29.700 0.014 0.000 1.102 113 E HN 0.418 nan 8.360 nan 0.000 0.452 114 S N 0.649 116.370 115.700 0.035 0.000 2.579 114 S HA 0.096 4.567 4.470 0.001 0.000 0.275 114 S C 1.172 175.785 174.600 0.021 0.000 1.345 114 S CA -0.311 57.911 58.200 0.036 0.000 1.031 114 S CB 0.781 64.023 63.200 0.070 0.000 0.892 114 S HN 0.244 nan 8.310 nan 0.000 0.529 115 R N 1.157 121.667 120.500 0.016 0.000 2.307 115 R HA 0.052 4.393 4.340 0.001 0.000 0.199 115 R C 0.065 176.378 176.300 0.023 0.000 1.000 115 R CA 0.312 56.419 56.100 0.012 0.000 1.023 115 R CB -0.102 30.202 30.300 0.006 0.000 0.908 115 R HN 0.631 nan 8.270 nan 0.000 0.473 116 D N 1.454 121.878 120.400 0.040 0.000 2.347 116 D HA 0.067 4.708 4.640 0.001 0.000 0.235 116 D C -1.619 174.689 176.300 0.012 0.000 1.149 116 D CA -2.114 51.921 54.000 0.058 0.000 0.850 116 D CB 1.784 42.662 40.800 0.129 0.000 1.061 116 D HN -0.060 nan 8.370 nan 0.000 0.487 117 P HA -0.161 nan 4.420 nan 0.000 0.217 117 P C 1.047 178.269 177.300 -0.129 0.000 1.150 117 P CA 1.149 64.214 63.100 -0.057 0.000 0.832 117 P CB 0.614 32.284 31.700 -0.049 0.000 0.787 118 Q N -0.298 119.364 119.800 -0.230 0.000 2.079 118 Q HA -0.044 4.297 4.340 0.001 0.000 0.200 118 Q C 2.476 178.256 176.000 -0.366 0.000 0.974 118 Q CA 1.187 56.713 55.803 -0.461 0.000 0.840 118 Q CB -0.984 27.098 28.738 -1.093 0.000 0.898 118 Q HN 0.219 nan 8.270 nan 0.000 0.430 119 L N -0.193 120.926 121.223 -0.174 0.000 2.046 119 L HA -0.186 4.155 4.340 0.001 0.000 0.208 119 L C 2.336 179.213 176.870 0.012 0.000 1.077 119 L CA 1.031 55.898 54.840 0.045 0.000 0.747 119 L CB -0.653 41.552 42.059 0.244 0.000 0.896 119 L HN 0.265 nan 8.230 nan 0.000 0.432 120 A N -0.019 122.791 122.820 -0.016 0.000 1.902 120 A HA -0.169 4.152 4.320 0.001 0.000 0.217 120 A C 2.523 180.060 177.584 -0.079 0.000 1.181 120 A CA 1.733 53.757 52.037 -0.022 0.000 0.623 120 A CB -0.625 18.363 19.000 -0.019 0.000 0.818 120 A HN 0.413 nan 8.150 nan 0.000 0.443 121 A N 0.058 122.801 122.820 -0.128 0.000 1.873 121 A HA -0.074 4.247 4.320 0.001 0.000 0.215 121 A C 2.109 179.563 177.584 -0.216 0.000 1.186 121 A CA 1.506 53.448 52.037 -0.158 0.000 0.616 121 A CB -0.664 18.232 19.000 -0.172 0.000 0.823 121 A HN 0.483 nan 8.150 nan 0.000 0.442 122 I N 0.096 120.488 120.570 -0.296 0.000 2.163 122 I HA -0.278 3.892 4.170 0.001 0.000 0.243 122 I C 2.683 178.530 176.117 -0.451 0.000 1.085 122 I CA 1.682 62.708 61.300 -0.457 0.000 1.347 122 I CB -0.320 37.233 38.000 -0.744 0.000 1.044 122 I HN 0.233 nan 8.210 nan 0.000 0.408 123 S N 0.633 116.155 115.700 -0.295 0.000 2.383 123 S HA -0.131 4.340 4.470 0.001 0.000 0.227 123 S C 2.288 176.766 174.600 -0.202 0.000 1.026 123 S CA 1.136 59.185 58.200 -0.251 0.000 0.981 123 S CB -0.424 62.812 63.200 0.059 0.000 0.818 123 S HN 0.544 nan 8.310 nan 0.000 0.472 124 A N 2.215 124.950 122.820 -0.141 0.000 1.892 124 A HA -0.198 4.123 4.320 0.001 0.000 0.218 124 A C 2.094 179.599 177.584 -0.131 0.000 1.188 124 A CA 1.590 53.565 52.037 -0.104 0.000 0.631 124 A CB -0.449 18.499 19.000 -0.087 0.000 0.822 124 A HN 0.434 nan 8.150 nan 0.000 0.447 125 K N -0.611 119.679 120.400 -0.183 0.000 2.025 125 K HA 0.002 4.323 4.320 0.001 0.000 0.207 125 K C 2.388 178.859 176.600 -0.215 0.000 1.049 125 K CA 1.024 57.205 56.287 -0.176 0.000 0.933 125 K CB -0.372 32.015 32.500 -0.189 0.000 0.714 125 K HN 0.432 nan 8.250 nan 0.000 0.438 126 A N 1.763 124.356 122.820 -0.377 0.000 1.908 126 A HA -0.190 4.131 4.320 0.001 0.000 0.218 126 A C 2.136 179.556 177.584 -0.273 0.000 1.181 126 A CA 1.318 53.044 52.037 -0.518 0.000 0.627 126 A CB -0.510 17.691 19.000 -1.331 0.000 0.818 126 A HN 0.238 nan 8.150 nan 0.000 0.445 127 I N -0.037 120.438 120.570 -0.158 0.000 2.286 127 I HA -0.220 3.951 4.170 0.001 0.000 0.248 127 I C 2.157 178.265 176.117 -0.016 0.000 1.115 127 I CA 1.654 62.973 61.300 0.031 0.000 1.392 127 I CB -0.336 37.702 38.000 0.063 0.000 1.065 127 I HN 0.283 nan 8.210 nan 0.000 0.418 128 K N 0.146 120.522 120.400 -0.041 0.000 2.063 128 K HA -0.226 4.095 4.320 0.001 0.000 0.208 128 K C 1.967 178.583 176.600 0.028 0.000 1.048 128 K CA 2.067 58.348 56.287 -0.009 0.000 0.928 128 K CB -0.254 32.260 32.500 0.024 0.000 0.713 128 K HN 0.499 nan 8.250 nan 0.000 0.442 129 E N 0.549 120.726 120.200 -0.038 0.000 2.046 129 E HA -0.114 4.237 4.350 0.001 0.000 0.190 129 E C 2.135 178.398 176.600 -0.562 0.000 0.982 129 E CA 0.833 57.138 56.400 -0.158 0.000 0.800 129 E CB -0.140 29.485 29.700 -0.125 0.000 0.756 129 E HN 0.302 nan 8.360 nan 0.000 0.449 130 A N 1.792 124.408 122.820 -0.340 0.000 1.948 130 A HA -0.251 4.070 4.320 0.001 0.000 0.220 130 A C 2.078 179.658 177.584 -0.007 0.000 1.177 130 A CA 1.506 53.472 52.037 -0.120 0.000 0.636 130 A CB -0.494 18.657 19.000 0.252 0.000 0.815 130 A HN 0.084 nan 8.150 nan 0.000 0.449 131 R N -1.983 118.489 120.500 -0.046 0.000 2.083 131 R HA -0.170 4.170 4.340 0.001 0.000 0.237 131 R C 2.043 178.310 176.300 -0.056 0.000 1.137 131 R CA 1.857 57.913 56.100 -0.072 0.000 0.951 131 R CB -0.547 29.634 30.300 -0.200 0.000 0.851 131 R HN 0.654 nan 8.270 nan 0.000 0.434 132 Y N 0.259 120.578 120.300 0.031 0.000 2.181 132 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 132 Y C 2.272 178.340 175.900 0.280 0.000 1.146 132 Y CA 1.577 59.751 58.100 0.122 0.000 1.164 132 Y CB -0.701 37.815 38.460 0.094 0.000 0.982 132 Y HN 0.287 nan 8.280 nan 0.000 0.515 133 H N -1.528 117.745 119.070 0.339 0.000 2.319 133 H HA -0.204 4.353 4.556 0.001 0.000 0.299 133 H C 2.142 177.696 175.328 0.377 0.000 1.092 133 H CA 1.058 57.307 56.048 0.336 0.000 1.302 133 H CB -0.346 29.599 29.762 0.304 0.000 1.373 133 H HN 0.216 nan 8.280 nan 0.000 0.497 134 L N 1.512 122.979 121.223 0.408 0.000 2.017 134 L HA -0.168 4.173 4.340 0.001 0.000 0.208 134 L C 2.314 179.372 176.870 0.313 0.000 1.073 134 L CA 1.455 56.495 54.840 0.332 0.000 0.745 134 L CB -0.424 41.766 42.059 0.219 0.000 0.894 134 L HN 0.083 nan 8.230 nan 0.000 0.432 135 R N -1.381 119.276 120.500 0.263 0.000 2.096 135 R HA -0.251 4.090 4.340 0.001 0.000 0.240 135 R C 2.305 178.756 176.300 0.252 0.000 1.139 135 R CA 2.128 58.358 56.100 0.217 0.000 0.952 135 R CB -0.941 29.480 30.300 0.201 0.000 0.854 135 R HN 0.438 nan 8.270 nan 0.000 0.436 136 F N 1.788 121.874 119.950 0.226 0.000 2.102 136 F HA -0.244 4.284 4.527 0.002 0.000 0.298 136 F C 2.611 178.581 175.800 0.284 0.000 1.105 136 F CA 1.919 60.072 58.000 0.254 0.000 1.239 136 F CB -0.350 38.830 39.000 0.301 0.000 0.991 136 F HN 0.006 nan 8.300 nan 0.000 0.474 137 S N 0.446 116.349 115.700 0.339 0.000 2.371 137 S HA -0.178 4.293 4.470 0.001 0.000 0.224 137 S C 2.291 176.925 174.600 0.057 0.000 1.029 137 S CA 0.899 59.226 58.200 0.211 0.000 0.978 137 S CB -0.815 62.627 63.200 0.405 0.000 0.833 137 S HN 0.517 nan 8.310 nan 0.000 0.466 138 R N 1.492 122.074 120.500 0.136 0.000 2.081 138 R HA -0.045 4.296 4.340 0.001 0.000 0.235 138 R C 2.515 178.706 176.300 -0.182 0.000 1.131 138 R CA 1.508 57.546 56.100 -0.103 0.000 0.960 138 R CB -1.170 29.211 30.300 0.135 0.000 0.856 138 R HN 0.554 nan 8.270 nan 0.000 0.436 139 G N -0.175 108.536 108.800 -0.148 0.000 2.446 139 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 139 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 139 G C 1.100 175.771 174.900 -0.382 0.000 1.168 139 G CA 0.714 45.651 45.100 -0.273 0.000 0.771 139 G HN 0.469 nan 8.290 nan 0.000 0.551 140 W N -0.015 121.096 121.300 -0.316 0.000 2.402 140 W HA 0.123 4.784 4.660 0.002 0.000 0.286 140 W C 2.408 178.749 176.519 -0.295 0.000 1.221 140 W CA 0.188 57.341 57.345 -0.320 0.000 1.257 140 W CB -0.213 28.960 29.460 -0.479 0.000 1.120 140 W HN 0.207 nan 8.180 nan 0.000 0.551 141 L N 1.094 122.235 121.223 -0.136 0.000 2.012 141 L HA -0.231 4.110 4.340 0.001 0.000 0.210 141 L C 2.056 178.832 176.870 -0.156 0.000 1.073 141 L CA 2.152 56.859 54.840 -0.221 0.000 0.748 141 L CB -1.083 40.694 42.059 -0.470 0.000 0.891 141 L HN -0.128 nan 8.230 nan 0.000 0.431 142 E N -0.237 119.859 120.200 -0.173 0.000 2.023 142 E HA -0.222 4.129 4.350 0.001 0.000 0.196 142 E C 2.394 178.939 176.600 -0.091 0.000 1.003 142 E CA 1.766 58.088 56.400 -0.130 0.000 0.809 142 E CB -0.231 29.385 29.700 -0.141 0.000 0.755 142 E HN 0.382 nan 8.360 nan 0.000 0.449 143 R N -0.155 120.280 120.500 -0.109 0.000 2.091 143 R HA -0.118 4.223 4.340 0.001 0.000 0.238 143 R C 2.443 178.780 176.300 0.061 0.000 1.136 143 R CA 1.262 57.325 56.100 -0.061 0.000 0.959 143 R CB -0.391 29.791 30.300 -0.197 0.000 0.856 143 R HN 0.219 nan 8.270 nan 0.000 0.437 144 L N -1.032 120.261 121.223 0.116 0.000 2.072 144 L HA -0.054 4.286 4.340 0.001 0.000 0.205 144 L C 2.569 179.458 176.870 0.033 0.000 1.079 144 L CA 1.307 56.211 54.840 0.106 0.000 0.752 144 L CB -0.783 41.322 42.059 0.078 0.000 0.906 144 L HN 0.357 nan 8.230 nan 0.000 0.436 145 G N 0.224 109.019 108.800 -0.008 0.000 2.421 145 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 145 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 145 G C 1.094 175.987 174.900 -0.013 0.000 1.171 145 G CA 0.730 45.817 45.100 -0.021 0.000 0.775 145 G HN 0.417 nan 8.290 nan 0.000 0.543 146 N N 0.616 119.306 118.700 -0.017 0.000 2.421 146 N HA 0.285 5.026 4.740 0.001 0.000 0.201 146 N C 1.152 176.662 175.510 -0.000 0.000 1.198 146 N CA 0.146 53.187 53.050 -0.015 0.000 0.838 146 N CB 0.515 38.984 38.487 -0.029 0.000 1.011 146 N HN 0.356 nan 8.380 nan 0.000 0.463 147 G N -0.820 107.989 108.800 0.016 0.000 3.019 147 G HA2 -0.010 3.950 3.960 0.001 0.000 0.152 147 G HA3 -0.010 3.950 3.960 0.001 0.000 0.152 147 G C 0.324 175.240 174.900 0.027 0.000 1.320 147 G CA -0.298 44.821 45.100 0.030 0.000 1.013 147 G HN 0.047 nan 8.290 nan 0.000 0.593 148 T N 0.403 114.979 114.554 0.036 0.000 3.658 148 T HA 0.177 4.528 4.350 0.001 0.000 0.250 148 T C 1.005 175.719 174.700 0.024 0.000 1.060 148 T CA 1.107 63.225 62.100 0.030 0.000 0.962 148 T CB -1.093 67.796 68.868 0.037 0.000 1.075 148 T HN 0.468 nan 8.240 nan 0.000 0.610 149 D N -0.369 120.042 120.400 0.018 0.000 4.241 149 D HA -0.217 4.424 4.640 0.001 0.000 0.223 149 D C 1.524 177.833 176.300 0.016 0.000 1.238 149 D CA 1.821 55.828 54.000 0.013 0.000 2.331 149 D CB -1.315 39.491 40.800 0.010 0.000 1.209 149 D HN 0.390 nan 8.370 nan 0.000 0.407 150 V N 0.456 120.382 119.914 0.020 0.000 2.278 150 V HA -0.288 3.833 4.120 0.001 0.000 0.251 150 V C 2.560 178.672 176.094 0.030 0.000 1.062 150 V CA 2.809 65.124 62.300 0.024 0.000 1.038 150 V CB -0.661 31.178 31.823 0.027 0.000 0.646 150 V HN 0.434 nan 8.190 nan 0.000 0.447 151 S N -0.043 115.679 115.700 0.036 0.000 2.382 151 S HA -0.132 4.339 4.470 0.001 0.000 0.228 151 S C 2.052 176.670 174.600 0.030 0.000 1.027 151 S CA 1.670 59.898 58.200 0.045 0.000 0.991 151 S CB -0.577 62.659 63.200 0.061 0.000 0.823 151 S HN 0.673 nan 8.310 nan 0.000 0.469 152 G N 0.264 109.076 108.800 0.020 0.000 2.418 152 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 152 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 152 G C 1.425 176.328 174.900 0.005 0.000 1.158 152 G CA 0.807 45.912 45.100 0.007 0.000 0.771 152 G HN 0.582 nan 8.290 nan 0.000 0.545 153 Q N -0.038 119.767 119.800 0.009 0.000 2.050 153 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 153 Q C 2.690 178.699 176.000 0.015 0.000 0.980 153 Q CA 1.199 57.008 55.803 0.010 0.000 0.840 153 Q CB -0.034 28.711 28.738 0.012 0.000 0.898 153 Q HN 0.196 nan 8.270 nan 0.000 0.424 154 K N 0.211 120.624 120.400 0.021 0.000 2.057 154 K HA -0.150 4.171 4.320 0.001 0.000 0.207 154 K C 1.945 178.553 176.600 0.015 0.000 1.049 154 K CA 1.129 57.431 56.287 0.026 0.000 0.931 154 K CB -0.350 32.172 32.500 0.038 0.000 0.714 154 K HN 0.201 nan 8.250 nan 0.000 0.440 155 M N 1.464 121.064 119.600 0.002 0.000 2.117 155 M HA -0.175 4.305 4.480 0.001 0.000 0.262 155 M C 2.191 178.489 176.300 -0.002 0.000 1.065 155 M CA 1.664 56.952 55.300 -0.020 0.000 1.114 155 M CB -0.364 32.218 32.600 -0.031 0.000 1.361 155 M HN 0.068 nan 8.290 nan 0.000 0.408 156 Q N -0.118 119.685 119.800 0.004 0.000 2.084 156 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 156 Q C 1.997 178.017 176.000 0.033 0.000 0.978 156 Q CA 2.063 57.872 55.803 0.010 0.000 0.844 156 Q CB -0.266 28.468 28.738 -0.006 0.000 0.898 156 Q HN 0.684 nan 8.270 nan 0.000 0.426 157 Q N -0.728 119.091 119.800 0.033 0.000 2.124 157 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 157 Q C 2.026 178.072 176.000 0.077 0.000 0.977 157 Q CA 1.392 57.224 55.803 0.049 0.000 0.850 157 Q CB -0.283 28.480 28.738 0.041 0.000 0.901 157 Q HN 0.515 nan 8.270 nan 0.000 0.429 158 A N 0.836 123.694 122.820 0.064 0.000 1.877 158 A HA -0.191 4.130 4.320 0.001 0.000 0.216 158 A C 2.034 179.705 177.584 0.145 0.000 1.186 158 A CA 1.268 53.349 52.037 0.074 0.000 0.620 158 A CB -0.647 18.358 19.000 0.007 0.000 0.822 158 A HN 0.309 nan 8.150 nan 0.000 0.443 159 I N 0.209 120.877 120.570 0.162 0.000 2.179 159 I HA -0.285 3.886 4.170 0.001 0.000 0.242 159 I C 2.160 178.525 176.117 0.414 0.000 1.088 159 I CA 1.332 62.848 61.300 0.360 0.000 1.357 159 I CB -0.480 37.691 38.000 0.284 0.000 1.051 159 I HN 0.298 nan 8.210 nan 0.000 0.409 160 N N 1.022 119.850 118.700 0.214 0.000 2.069 160 N HA -0.188 4.553 4.740 0.001 0.000 0.191 160 N C 1.782 177.421 175.510 0.216 0.000 1.031 160 N CA 1.315 54.465 53.050 0.165 0.000 0.852 160 N CB -0.327 38.201 38.487 0.068 0.000 1.018 160 N HN 0.327 nan 8.380 nan 0.000 0.423 161 K N 0.373 120.895 120.400 0.202 0.000 2.097 161 K HA 0.019 4.339 4.320 0.001 0.000 0.206 161 K C 1.747 178.515 176.600 0.280 0.000 1.049 161 K CA 0.808 57.214 56.287 0.199 0.000 0.933 161 K CB -0.064 32.545 32.500 0.181 0.000 0.717 161 K HN 0.147 nan 8.250 nan 0.000 0.442 162 L N -0.620 120.853 121.223 0.416 0.000 2.529 162 L HA -0.022 4.319 4.340 0.001 0.000 0.223 162 L C 1.982 179.184 176.870 0.554 0.000 1.113 162 L CA -0.142 55.049 54.840 0.584 0.000 0.861 162 L CB -0.183 42.245 42.059 0.615 0.000 1.012 162 L HN 0.412 nan 8.230 nan 0.000 0.461 163 W N 2.680 124.155 121.300 0.292 0.000 2.342 163 W HA -0.237 4.424 4.660 0.002 0.000 0.297 163 W C 2.427 179.030 176.519 0.139 0.000 1.213 163 W CA 1.830 59.296 57.345 0.202 0.000 1.251 163 W CB -0.013 29.547 29.460 0.167 0.000 1.136 163 W HN 0.307 nan 8.180 nan 0.000 0.526 164 R N -0.594 119.920 120.500 0.022 0.000 2.200 164 R HA -0.187 4.154 4.340 0.001 0.000 0.234 164 R C 1.388 177.562 176.300 -0.210 0.000 1.127 164 R CA 1.502 57.497 56.100 -0.176 0.000 0.989 164 R CB -1.407 28.610 30.300 -0.472 0.000 0.869 164 R HN 0.114 nan 8.270 nan 0.000 0.459 165 F N 1.711 121.691 119.950 0.050 0.000 2.765 165 F HA 0.148 4.676 4.527 0.002 0.000 0.302 165 F C 2.076 177.687 175.800 -0.314 0.000 1.111 165 F CA 0.694 58.644 58.000 -0.084 0.000 1.359 165 F CB 0.276 39.251 39.000 -0.041 0.000 1.097 165 F HN 0.114 nan 8.300 nan 0.000 0.577 166 T N -3.094 111.246 114.554 -0.356 0.000 3.014 166 T HA 0.122 4.473 4.350 0.001 0.000 0.263 166 T C 2.211 176.377 174.700 -0.889 0.000 1.078 166 T CA 0.789 62.416 62.100 -0.789 0.000 1.135 166 T CB -0.295 67.850 68.868 -1.205 0.000 0.895 166 T HN 0.129 nan 8.240 nan 0.000 0.480 167 A N 1.831 124.158 122.820 -0.822 0.000 1.930 167 A HA -0.028 4.293 4.320 0.001 0.000 0.217 167 A C 2.282 179.554 177.584 -0.519 0.000 1.175 167 A CA 1.574 53.161 52.037 -0.749 0.000 0.627 167 A CB -0.826 17.519 19.000 -1.093 0.000 0.815 167 A HN 0.638 nan 8.150 nan 0.000 0.443 168 E N -0.513 119.408 120.200 -0.465 0.000 2.171 168 E HA -0.211 4.140 4.350 0.001 0.000 0.197 168 E C 1.528 177.774 176.600 -0.591 0.000 0.997 168 E CA 0.970 57.130 56.400 -0.400 0.000 0.810 168 E CB -0.151 29.371 29.700 -0.296 0.000 0.738 168 E HN 0.408 nan 8.360 nan 0.000 0.467 169 L N -0.322 120.304 121.223 -0.996 0.000 2.187 169 L HA -0.170 4.171 4.340 0.001 0.000 0.213 169 L C 1.275 177.502 176.870 -1.072 0.000 1.100 169 L CA 1.579 55.531 54.840 -1.479 0.000 0.765 169 L CB -0.378 40.314 42.059 -2.278 0.000 0.904 169 L HN 0.229 nan 8.230 nan 0.000 0.437 170 F N -2.659 117.124 119.950 -0.278 0.000 2.688 170 F HA 0.289 4.817 4.527 0.002 0.000 0.310 170 F C 0.759 176.488 175.800 -0.118 0.000 1.098 170 F CA -1.396 56.515 58.000 -0.148 0.000 1.228 170 F CB -0.255 38.615 39.000 -0.216 0.000 1.042 170 F HN -0.174 nan 8.300 nan 0.000 0.557 171 D N 1.772 122.135 120.400 -0.062 0.000 2.304 171 D HA 0.521 5.162 4.640 0.001 0.000 0.250 171 D C -0.278 176.021 176.300 -0.002 0.000 1.107 171 D CA 0.309 54.283 54.000 -0.042 0.000 0.885 171 D CB 1.680 42.424 40.800 -0.093 0.000 1.192 171 D HN 0.161 nan 8.370 nan 0.000 0.436 172 A N 2.963 125.791 122.820 0.014 0.000 2.319 172 A HA 0.467 4.788 4.320 0.001 0.000 0.310 172 A C -0.360 177.234 177.584 0.017 0.000 1.152 172 A CA -0.826 51.230 52.037 0.030 0.000 0.783 172 A CB 0.985 20.007 19.000 0.037 0.000 1.184 172 A HN 0.551 nan 8.150 nan 0.000 0.474 173 D N 1.235 121.649 120.400 0.023 0.000 2.539 173 D HA 0.223 4.864 4.640 0.001 0.000 0.276 173 D C 0.724 177.034 176.300 0.015 0.000 1.206 173 D CA -0.445 53.563 54.000 0.014 0.000 1.081 173 D CB 0.230 41.037 40.800 0.011 0.000 1.142 173 D HN 0.467 nan 8.370 nan 0.000 0.595 174 E N -0.636 119.570 120.200 0.010 0.000 2.070 174 E HA -0.158 4.193 4.350 0.001 0.000 0.197 174 E C 2.072 178.675 176.600 0.005 0.000 1.004 174 E CA 1.079 57.481 56.400 0.005 0.000 0.805 174 E CB -0.221 29.481 29.700 0.003 0.000 0.744 174 E HN 0.455 nan 8.360 nan 0.000 0.451 175 I N 1.600 122.181 120.570 0.019 0.000 2.179 175 I HA -0.281 3.890 4.170 0.001 0.000 0.242 175 I C 2.040 178.159 176.117 0.003 0.000 1.088 175 I CA 1.120 62.435 61.300 0.025 0.000 1.357 175 I CB -0.276 37.766 38.000 0.069 0.000 1.051 175 I HN 0.021 nan 8.210 nan 0.000 0.409 176 D N 0.938 121.364 120.400 0.043 0.000 2.104 176 D HA -0.173 4.468 4.640 0.001 0.000 0.194 176 D C 2.262 178.541 176.300 -0.035 0.000 0.994 176 D CA 1.559 55.572 54.000 0.023 0.000 0.830 176 D CB -0.225 40.627 40.800 0.087 0.000 0.959 176 D HN 0.358 nan 8.370 nan 0.000 0.452 177 I N 1.348 121.909 120.570 -0.015 0.000 2.163 177 I HA -0.242 3.929 4.170 0.001 0.000 0.240 177 I C 2.635 178.729 176.117 -0.038 0.000 1.081 177 I CA 1.080 62.367 61.300 -0.021 0.000 1.353 177 I CB -0.304 37.690 38.000 -0.010 0.000 1.054 177 I HN -0.090 nan 8.210 nan 0.000 0.407 178 A N 1.044 123.841 122.820 -0.037 0.000 1.883 178 A HA -0.187 4.134 4.320 0.001 0.000 0.217 178 A C 2.279 179.824 177.584 -0.064 0.000 1.186 178 A CA 1.684 53.697 52.037 -0.041 0.000 0.624 178 A CB -1.008 17.973 19.000 -0.031 0.000 0.822 178 A HN 0.417 nan 8.150 nan 0.000 0.444 179 L N -0.669 120.491 121.223 -0.105 0.000 2.217 179 L HA -0.085 4.256 4.340 0.001 0.000 0.211 179 L C 2.745 179.524 176.870 -0.152 0.000 1.107 179 L CA 0.943 55.690 54.840 -0.155 0.000 0.783 179 L CB -0.338 41.552 42.059 -0.282 0.000 0.919 179 L HN 0.308 nan 8.230 nan 0.000 0.442 180 S N 0.335 115.958 115.700 -0.129 0.000 2.348 180 S HA -0.183 4.287 4.470 0.001 0.000 0.221 180 S C 1.680 176.247 174.600 -0.056 0.000 1.033 180 S CA 1.639 59.786 58.200 -0.088 0.000 1.010 180 S CB -0.211 62.954 63.200 -0.058 0.000 0.891 180 S HN 0.594 nan 8.310 nan 0.000 0.442 181 E N 0.917 121.089 120.200 -0.046 0.000 2.511 181 E HA -0.012 4.339 4.350 0.001 0.000 0.196 181 E C 0.909 177.490 176.600 -0.031 0.000 1.066 181 E CA 0.473 56.854 56.400 -0.032 0.000 0.871 181 E CB -0.151 29.535 29.700 -0.025 0.000 0.863 181 E HN 0.536 nan 8.360 nan 0.000 0.520 182 E N 0.242 120.417 120.200 -0.042 0.000 2.472 182 E HA 0.080 4.431 4.350 0.001 0.000 0.196 182 E C 0.910 177.491 176.600 -0.032 0.000 1.033 182 E CA 0.250 56.628 56.400 -0.035 0.000 0.886 182 E CB 0.508 30.184 29.700 -0.040 0.000 0.944 182 E HN 0.490 nan 8.360 nan 0.000 0.492 183 G N 1.400 110.178 108.800 -0.038 0.000 2.162 183 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 183 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 183 G C 0.884 175.765 174.900 -0.031 0.000 0.976 183 G CA 0.627 45.710 45.100 -0.029 0.000 0.655 183 G HN 0.303 nan 8.290 nan 0.000 0.533 184 I N 0.545 121.082 120.570 -0.056 0.000 2.385 184 I HA 0.325 4.496 4.170 0.001 0.000 0.244 184 I C 1.907 177.960 176.117 -0.105 0.000 1.089 184 I CA 1.101 62.368 61.300 -0.056 0.000 1.410 184 I CB -0.224 37.740 38.000 -0.060 0.000 1.117 184 I HN 0.394 nan 8.210 nan 0.000 0.429 185 A N 0.749 123.425 122.820 -0.240 0.000 2.294 185 A HA 0.608 4.929 4.320 0.001 0.000 0.330 185 A C -0.461 177.048 177.584 -0.125 0.000 1.133 185 A CA -0.348 51.459 52.037 -0.385 0.000 0.836 185 A CB 0.936 19.372 19.000 -0.941 0.000 1.190 185 A HN -0.040 nan 8.150 nan 0.000 0.492 186 V N 1.727 121.647 119.914 0.010 0.000 2.465 186 V HA 0.172 4.293 4.120 0.001 0.000 0.279 186 V C -0.061 176.058 176.094 0.041 0.000 1.045 186 V CA -0.331 61.986 62.300 0.028 0.000 0.938 186 V CB 1.301 33.139 31.823 0.025 0.000 0.986 186 V HN 0.924 nan 8.190 nan 0.000 0.467 187 D N 6.572 126.983 120.400 0.018 0.000 2.344 187 D HA 0.236 4.877 4.640 0.001 0.000 0.253 187 D C -1.597 174.741 176.300 0.064 0.000 1.255 187 D CA -1.853 52.168 54.000 0.035 0.000 0.894 187 D CB 1.699 42.507 40.800 0.013 0.000 1.067 187 D HN 0.220 nan 8.370 nan 0.000 0.492 188 P HA -0.105 nan 4.420 nan 0.000 0.221 188 P C 0.977 178.410 177.300 0.223 0.000 1.145 188 P CA 0.907 64.115 63.100 0.180 0.000 0.795 188 P CB 0.260 32.079 31.700 0.199 0.000 0.775 189 R N -0.632 119.945 120.500 0.129 0.000 2.105 189 R HA -0.093 4.248 4.340 0.001 0.000 0.239 189 R C 2.228 178.547 176.300 0.030 0.000 1.135 189 R CA 2.021 58.169 56.100 0.081 0.000 0.967 189 R CB -1.691 28.628 30.300 0.032 0.000 0.861 189 R HN 0.316 nan 8.270 nan 0.000 0.442 190 T N -1.629 112.944 114.554 0.032 0.000 3.160 190 T HA 0.084 4.435 4.350 0.001 0.000 0.257 190 T C 1.508 176.211 174.700 0.004 0.000 1.147 190 T CA 0.524 62.624 62.100 0.000 0.000 1.064 190 T CB -0.036 68.832 68.868 -0.002 0.000 0.949 190 T HN 0.125 nan 8.240 nan 0.000 0.526 191 L N -0.285 120.977 121.223 0.066 0.000 2.509 191 L HA 0.335 4.676 4.340 0.001 0.000 0.222 191 L C 2.950 179.858 176.870 0.064 0.000 1.123 191 L CA 0.032 54.936 54.840 0.106 0.000 0.856 191 L CB -0.377 41.783 42.059 0.169 0.000 0.985 191 L HN 0.204 nan 8.230 nan 0.000 0.456 192 R N 0.982 121.343 120.500 -0.231 0.000 2.073 192 R HA -0.184 4.157 4.340 0.001 0.000 0.234 192 R C 2.348 178.413 176.300 -0.392 0.000 1.134 192 R CA 1.630 57.240 56.100 -0.817 0.000 0.952 192 R CB -0.158 29.640 30.300 -0.838 0.000 0.850 192 R HN 0.321 nan 8.270 nan 0.000 0.433 193 A N 0.660 123.351 122.820 -0.216 0.000 1.877 193 A HA -0.092 4.228 4.320 0.001 0.000 0.216 193 A C 2.364 179.893 177.584 -0.092 0.000 1.186 193 A CA 1.663 53.609 52.037 -0.151 0.000 0.620 193 A CB -0.830 18.108 19.000 -0.103 0.000 0.822 193 A HN 0.543 nan 8.150 nan 0.000 0.443 194 A N -1.669 121.132 122.820 -0.030 0.000 1.908 194 A HA -0.192 4.129 4.320 0.001 0.000 0.218 194 A C 2.016 179.637 177.584 0.062 0.000 1.181 194 A CA 1.603 53.648 52.037 0.014 0.000 0.627 194 A CB -0.895 18.125 19.000 0.033 0.000 0.818 194 A HN 0.844 nan 8.150 nan 0.000 0.445 195 W N 0.662 121.918 121.300 -0.074 0.000 2.379 195 W HA -0.105 4.556 4.660 0.002 0.000 0.307 195 W C 2.125 178.587 176.519 -0.095 0.000 1.200 195 W CA 1.820 59.165 57.345 -0.001 0.000 1.297 195 W CB -0.042 29.549 29.460 0.219 0.000 1.140 195 W HN 0.458 nan 8.180 nan 0.000 0.507 196 E N -0.027 120.175 120.200 0.003 0.000 2.051 196 E HA -0.229 4.121 4.350 0.001 0.000 0.192 196 E C 2.325 178.675 176.600 -0.417 0.000 0.991 196 E CA 1.331 57.452 56.400 -0.465 0.000 0.799 196 E CB -0.648 28.581 29.700 -0.785 0.000 0.748 196 E HN 0.297 nan 8.360 nan 0.000 0.449 197 A N 1.515 124.199 122.820 -0.226 0.000 1.927 197 A HA -0.315 4.006 4.320 0.001 0.000 0.220 197 A C 2.086 179.643 177.584 -0.045 0.000 1.185 197 A CA 2.128 54.106 52.037 -0.099 0.000 0.639 197 A CB -0.532 18.432 19.000 -0.061 0.000 0.820 197 A HN 0.214 nan 8.150 nan 0.000 0.451 198 E N -0.253 119.895 120.200 -0.087 0.000 2.006 198 E HA -0.099 4.252 4.350 0.001 0.000 0.192 198 E C 1.859 178.455 176.600 -0.006 0.000 0.993 198 E CA 1.846 58.208 56.400 -0.064 0.000 0.808 198 E CB -0.551 29.056 29.700 -0.155 0.000 0.764 198 E HN 0.213 nan 8.360 nan 0.000 0.449 199 V N 0.545 120.335 119.914 -0.207 0.000 2.379 199 V HA -0.167 3.954 4.120 0.001 0.000 0.245 199 V C 2.208 178.520 176.094 0.364 0.000 1.044 199 V CA 1.589 63.867 62.300 -0.037 0.000 1.036 199 V CB -0.679 30.684 31.823 -0.766 0.000 0.664 199 V HN 0.216 nan 8.190 nan 0.000 0.453 200 F N 1.224 121.201 119.950 0.045 0.000 2.069 200 F HA -0.188 4.340 4.527 0.001 0.000 0.298 200 F C 2.537 178.376 175.800 0.065 0.000 1.113 200 F CA 1.217 59.267 58.000 0.083 0.000 1.214 200 F CB -1.585 37.462 39.000 0.079 0.000 0.978 200 F HN 0.132 nan 8.300 nan 0.000 0.474 201 A N 0.195 123.171 122.820 0.260 0.000 1.908 201 A HA -0.114 4.207 4.320 0.001 0.000 0.218 201 A C 2.621 180.278 177.584 0.122 0.000 1.181 201 A CA 2.020 54.147 52.037 0.151 0.000 0.627 201 A CB -1.567 17.499 19.000 0.111 0.000 0.818 201 A HN 0.419 nan 8.150 nan 0.000 0.445 202 G N -0.205 108.701 108.800 0.177 0.000 2.402 202 G HA2 -0.155 3.806 3.960 0.001 0.000 0.216 202 G HA3 -0.155 3.806 3.960 0.001 0.000 0.216 202 G C 1.544 176.447 174.900 0.006 0.000 1.162 202 G CA 1.053 46.209 45.100 0.095 0.000 0.777 202 G HN 0.473 nan 8.290 nan 0.000 0.539 203 I N 0.820 121.449 120.570 0.099 0.000 2.179 203 I HA -0.217 3.954 4.170 0.001 0.000 0.242 203 I C 2.604 178.718 176.117 -0.006 0.000 1.088 203 I CA 1.279 62.607 61.300 0.047 0.000 1.357 203 I CB -0.367 37.690 38.000 0.094 0.000 1.051 203 I HN 0.229 nan 8.210 nan 0.000 0.409 204 N N 0.173 118.876 118.700 0.005 0.000 2.120 204 N HA -0.240 4.501 4.740 0.001 0.000 0.188 204 N C 1.794 177.295 175.510 -0.015 0.000 1.024 204 N CA 1.006 54.048 53.050 -0.014 0.000 0.852 204 N CB -0.085 38.402 38.487 0.000 0.000 1.003 204 N HN 0.346 nan 8.380 nan 0.000 0.424 205 E N 0.554 120.748 120.200 -0.009 0.000 2.204 205 E HA -0.088 4.262 4.350 0.001 0.000 0.195 205 E C 1.306 177.881 176.600 -0.041 0.000 0.990 205 E CA 0.584 56.971 56.400 -0.021 0.000 0.821 205 E CB 0.060 29.750 29.700 -0.018 0.000 0.750 205 E HN 0.348 nan 8.360 nan 0.000 0.477 206 A N 0.370 123.158 122.820 -0.053 0.000 2.259 206 A HA 0.006 4.327 4.320 0.001 0.000 0.208 206 A C 0.950 178.509 177.584 -0.043 0.000 1.201 206 A CA 1.017 53.018 52.037 -0.061 0.000 0.824 206 A CB -0.632 18.317 19.000 -0.085 0.000 0.838 206 A HN 0.362 nan 8.150 nan 0.000 0.485 207 T N -3.480 111.052 114.554 -0.036 0.000 4.358 207 T HA -0.176 4.175 4.350 0.001 0.000 0.326 207 T C -0.134 174.544 174.700 -0.036 0.000 0.793 207 T CA 1.366 63.447 62.100 -0.032 0.000 1.973 207 T CB -2.919 65.933 68.868 -0.026 0.000 1.915 207 T HN 0.462 nan 8.240 nan 0.000 0.920 208 L N 0.138 121.335 121.223 -0.042 0.000 2.303 208 L HA 0.680 5.021 4.340 0.001 0.000 0.266 208 L C 0.267 177.093 176.870 -0.073 0.000 1.011 208 L CA -1.531 53.279 54.840 -0.049 0.000 0.818 208 L CB 1.267 43.302 42.059 -0.040 0.000 1.326 208 L HN 0.142 nan 8.230 nan 0.000 0.435 209 N N 0.429 119.072 118.700 -0.095 0.000 2.456 209 N HA 0.274 5.015 4.740 0.001 0.000 0.288 209 N C -0.736 174.632 175.510 -0.236 0.000 1.059 209 N CA -0.471 52.489 53.050 -0.149 0.000 0.946 209 N CB 2.244 40.649 38.487 -0.137 0.000 1.150 209 N HN 0.147 nan 8.380 nan 0.000 0.479 210 V N 3.699 123.409 119.914 -0.341 0.000 2.479 210 V HA 0.130 4.250 4.120 0.001 0.000 0.281 210 V C -1.743 173.978 176.094 -0.621 0.000 1.031 210 V CA -0.999 60.945 62.300 -0.592 0.000 1.038 210 V CB 0.195 31.546 31.823 -0.786 0.000 0.981 210 V HN 0.542 nan 8.190 nan 0.000 0.478 211 P HA 0.428 nan 4.420 nan 0.000 0.271 211 P C -0.788 176.175 177.300 -0.560 0.000 1.218 211 P CA -0.427 62.271 63.100 -0.671 0.000 0.780 211 P CB 0.482 31.730 31.700 -0.754 0.000 0.901 212 Q N 1.184 120.826 119.800 -0.264 0.000 2.842 212 Q HA 0.340 4.681 4.340 0.001 0.000 0.215 212 Q C -1.763 174.192 176.000 -0.073 0.000 0.764 212 Q CA -0.203 55.543 55.803 -0.095 0.000 0.994 212 Q CB 0.597 29.305 28.738 -0.051 0.000 1.554 212 Q HN 0.485 nan 8.270 nan 0.000 0.475 213 E N 0.309 120.471 120.200 -0.063 0.000 7.592 213 E HA -0.063 4.288 4.350 0.001 0.000 0.435 213 E C -1.185 175.372 176.600 -0.072 0.000 0.467 213 E CA 1.232 57.595 56.400 -0.062 0.000 0.881 213 E CB -0.940 28.747 29.700 -0.023 0.000 0.959 213 E HN 0.625 nan 8.360 nan 0.000 0.262 214 Q N 2.268 121.952 119.800 -0.194 0.000 2.006 214 Q HA 0.738 5.079 4.340 0.001 0.000 0.158 214 Q C 1.012 176.677 176.000 -0.558 0.000 0.530 214 Q CA 0.834 56.492 55.803 -0.242 0.000 0.784 214 Q CB -0.481 28.193 28.738 -0.106 0.000 1.031 214 Q HN 1.691 nan 8.270 nan 0.000 0.368 215 A N 0.814 123.418 122.820 -0.361 0.000 2.566 215 A HA 0.482 4.803 4.320 0.001 0.000 0.245 215 A C -0.794 176.520 177.584 -0.450 0.000 1.056 215 A CA 0.293 52.151 52.037 -0.299 0.000 0.757 215 A CB -0.672 18.232 19.000 -0.159 0.000 0.979 215 A HN 0.536 nan 8.150 nan 0.000 0.508 216 Y N 1.622 121.889 120.300 -0.055 0.000 2.429 216 Y HA 0.517 5.067 4.550 0.001 0.000 0.342 216 Y C 0.673 176.512 175.900 -0.101 0.000 1.004 216 Y CA -0.746 57.294 58.100 -0.101 0.000 1.075 216 Y CB 1.470 39.878 38.460 -0.088 0.000 1.214 216 Y HN 0.579 nan 8.280 nan 0.000 0.455 217 R N 1.397 121.927 120.500 0.050 0.000 2.312 217 R HA 0.564 4.905 4.340 0.001 0.000 0.311 217 R C -0.457 175.894 176.300 0.084 0.000 1.004 217 R CA -0.315 55.817 56.100 0.053 0.000 0.902 217 R CB 1.752 32.087 30.300 0.058 0.000 1.073 217 R HN 0.750 nan 8.270 nan 0.000 0.457 218 T N -0.917 113.665 114.554 0.046 0.000 2.864 218 T HA 0.591 4.942 4.350 0.001 0.000 0.299 218 T C 0.405 175.088 174.700 -0.029 0.000 1.166 218 T CA 0.457 62.553 62.100 -0.008 0.000 1.007 218 T CB 1.597 70.446 68.868 -0.032 0.000 1.219 218 T HN 0.666 nan 8.240 nan 0.000 0.506 219 G N 0.392 109.145 108.800 -0.078 0.000 2.485 219 G HA2 -0.064 3.897 3.960 0.001 0.000 0.181 219 G HA3 -0.064 3.897 3.960 0.001 0.000 0.181 219 G C 1.177 175.944 174.900 -0.222 0.000 0.999 219 G CA 0.452 45.482 45.100 -0.116 0.000 0.721 219 G HN 1.178 nan 8.290 nan 0.000 0.486 220 G N 1.059 109.713 108.800 -0.243 0.000 2.446 220 G HA2 -0.152 3.809 3.960 0.001 0.000 0.217 220 G HA3 -0.152 3.809 3.960 0.001 0.000 0.217 220 G C 1.565 176.322 174.900 -0.238 0.000 1.168 220 G CA 1.648 46.526 45.100 -0.369 0.000 0.771 220 G HN 0.547 nan 8.290 nan 0.000 0.551 221 K N 0.292 120.609 120.400 -0.138 0.000 2.280 221 K HA -0.013 4.308 4.320 0.001 0.000 0.202 221 K C 2.030 178.592 176.600 -0.063 0.000 1.047 221 K CA 0.935 57.175 56.287 -0.079 0.000 0.942 221 K CB -0.011 32.446 32.500 -0.071 0.000 0.739 221 K HN 0.232 nan 8.250 nan 0.000 0.457 222 K N -0.405 119.940 120.400 -0.092 0.000 2.417 222 K HA 0.088 4.409 4.320 0.001 0.000 0.196 222 K C 0.569 177.134 176.600 -0.057 0.000 1.023 222 K CA 0.408 56.657 56.287 -0.062 0.000 1.122 222 K CB 0.832 33.296 32.500 -0.060 0.000 0.850 222 K HN 0.279 nan 8.250 nan 0.000 0.521 223 G N 1.719 110.467 108.800 -0.087 0.000 2.147 223 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 223 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 223 G C -0.168 174.686 174.900 -0.076 0.000 1.005 223 G CA -0.219 44.886 45.100 0.008 0.000 0.713 223 G HN 0.216 nan 8.290 nan 0.000 0.515 224 L N 1.980 123.023 121.223 -0.299 0.000 2.301 224 L HA 0.508 4.849 4.340 0.001 0.000 0.278 224 L C 0.474 177.145 176.870 -0.331 0.000 1.022 224 L CA -0.988 53.734 54.840 -0.197 0.000 0.854 224 L CB 0.713 42.705 42.059 -0.113 0.000 1.226 224 L HN 0.164 nan 8.230 nan 0.000 0.429 225 H N 0.472 119.547 119.070 0.009 0.000 2.630 225 H HA 0.420 4.977 4.556 0.001 0.000 0.343 225 H C 0.160 175.491 175.328 0.005 0.000 1.232 225 H CA -0.521 55.527 56.048 0.001 0.000 1.294 225 H CB 1.983 31.737 29.762 -0.013 0.000 1.746 225 H HN 0.500 nan 8.280 nan 0.000 0.593 226 T N -1.154 113.486 114.554 0.143 0.000 2.698 226 T HA -0.059 4.291 4.350 0.001 0.000 0.295 226 T C 1.359 176.053 174.700 -0.010 0.000 1.007 226 T CA -0.658 61.491 62.100 0.082 0.000 0.980 226 T CB 0.562 69.520 68.868 0.150 0.000 1.036 226 T HN 0.715 nan 8.240 nan 0.000 0.526 227 E N 0.168 120.275 120.200 -0.155 0.000 2.463 227 E HA -0.207 4.144 4.350 0.001 0.000 0.201 227 E C 1.197 177.622 176.600 -0.292 0.000 1.045 227 E CA 1.329 57.586 56.400 -0.237 0.000 0.872 227 E CB -0.690 28.839 29.700 -0.286 0.000 0.797 227 E HN 0.939 nan 8.360 nan 0.000 0.538 228 H N -0.222 118.833 119.070 -0.026 0.000 2.465 228 H HA 0.103 4.660 4.556 0.001 0.000 0.289 228 H C 1.880 177.150 175.328 -0.097 0.000 1.022 228 H CA 0.821 56.834 56.048 -0.058 0.000 1.340 228 H CB 0.191 29.913 29.762 -0.066 0.000 1.437 228 H HN 0.072 nan 8.280 nan 0.000 0.539 229 L N 0.626 121.833 121.223 -0.026 0.000 2.027 229 L HA 0.009 4.350 4.340 0.001 0.000 0.206 229 L C 2.440 179.198 176.870 -0.187 0.000 1.074 229 L CA 1.796 56.535 54.840 -0.167 0.000 0.745 229 L CB -0.985 40.870 42.059 -0.339 0.000 0.898 229 L HN 0.312 nan 8.230 nan 0.000 0.433 230 G N -0.227 108.493 108.800 -0.133 0.000 2.553 230 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 230 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 230 G C -0.540 174.303 174.900 -0.094 0.000 1.195 230 G CA 1.081 46.115 45.100 -0.110 0.000 0.779 230 G HN 0.367 nan 8.290 nan 0.000 0.577 231 P HA -0.083 nan 4.420 nan 0.000 0.216 231 P C 2.082 179.344 177.300 -0.062 0.000 1.150 231 P CA 1.012 64.080 63.100 -0.054 0.000 0.837 231 P CB -0.128 31.551 31.700 -0.035 0.000 0.786 232 M N -1.185 118.369 119.600 -0.077 0.000 2.159 232 M HA -0.134 4.347 4.480 0.001 0.000 0.263 232 M C 1.755 177.990 176.300 -0.108 0.000 1.063 232 M CA 1.754 57.002 55.300 -0.087 0.000 1.110 232 M CB -0.526 32.013 32.600 -0.101 0.000 1.374 232 M HN -0.092 nan 8.290 nan 0.000 0.411 233 L N -0.424 120.700 121.223 -0.164 0.000 2.156 233 L HA -0.116 4.225 4.340 0.001 0.000 0.208 233 L C 2.696 179.522 176.870 -0.074 0.000 1.095 233 L CA 0.877 55.614 54.840 -0.172 0.000 0.770 233 L CB -0.932 40.957 42.059 -0.283 0.000 0.914 233 L HN 0.339 nan 8.230 nan 0.000 0.439 234 A N 0.291 123.073 122.820 -0.063 0.000 1.877 234 A HA -0.219 4.102 4.320 0.001 0.000 0.216 234 A C 2.150 179.719 177.584 -0.024 0.000 1.186 234 A CA 1.618 53.635 52.037 -0.034 0.000 0.620 234 A CB -0.390 18.590 19.000 -0.034 0.000 0.822 234 A HN 0.425 nan 8.150 nan 0.000 0.443 235 E N -0.713 119.470 120.200 -0.029 0.000 2.023 235 E HA -0.148 4.203 4.350 0.001 0.000 0.196 235 E C 1.336 177.933 176.600 -0.005 0.000 1.003 235 E CA 0.734 57.122 56.400 -0.020 0.000 0.809 235 E CB -0.238 29.447 29.700 -0.025 0.000 0.755 235 E HN 0.671 nan 8.360 nan 0.000 0.449 236 M N 0.000 119.607 119.600 0.012 0.000 2.572 236 M HA 0.000 4.481 4.480 0.001 0.000 0.227 236 M CA 0.000 55.344 55.300 0.073 0.000 0.988 236 M CB 0.000 32.667 32.600 0.112 0.000 1.302 236 M HN 0.000 nan 8.290 nan 0.000 0.411