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 3bp9_1_B DATA FIRST_RESID 1 DATA SEQUENCE PLRLXXXXXL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG R 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.733 177.300 -0.945 0.000 1.155 1 P CA 0.000 62.285 63.100 -1.358 0.000 0.800 1 P CB 0.000 30.255 31.700 -2.408 0.000 0.726 2 L N 1.709 122.653 121.223 -0.466 0.000 2.354 2 L HA 0.881 5.223 4.340 0.003 0.000 0.269 2 L C 0.185 177.087 176.870 0.053 0.000 1.005 2 L CA -0.756 53.980 54.840 -0.172 0.000 0.819 2 L CB 2.242 44.205 42.059 -0.159 0.000 1.311 2 L HN 0.495 nan 8.230 nan 0.000 0.423 3 R N 1.135 121.740 120.500 0.174 0.000 2.680 3 R HA 0.844 5.186 4.340 0.003 0.000 0.269 3 R C -1.091 175.282 176.300 0.122 0.000 1.026 3 R CA -0.915 55.284 56.100 0.166 0.000 0.889 3 R CB 1.124 31.564 30.300 0.232 0.000 1.241 3 R HN 0.408 nan 8.270 nan 0.000 0.463 11 Q N 2.467 122.392 119.800 0.208 0.000 2.342 11 Q HA 0.503 4.845 4.340 0.003 0.000 0.267 11 Q C -1.848 174.277 176.000 0.209 0.000 1.038 11 Q CA -0.722 55.217 55.803 0.226 0.000 0.832 11 Q CB 2.324 31.161 28.738 0.166 0.000 1.323 11 Q HN 0.595 nan 8.270 nan 0.000 0.448 12 Y N 3.653 124.014 120.300 0.102 0.000 2.342 12 Y HA 0.580 5.132 4.550 0.004 0.000 0.334 12 Y C -1.625 174.390 175.900 0.191 0.000 1.067 12 Y CA -0.566 57.526 58.100 -0.013 0.000 1.128 12 Y CB 0.896 39.285 38.460 -0.117 0.000 1.200 12 Y HN 0.728 nan 8.280 nan 0.000 0.464 13 W N 8.638 129.275 121.300 -1.105 0.000 3.439 13 W HA 0.661 5.323 4.660 0.003 0.000 0.323 13 W C -3.327 172.620 176.519 -0.954 0.000 1.174 13 W CA -2.495 54.396 57.345 -0.755 0.000 1.224 13 W CB 0.662 29.929 29.460 -0.323 0.000 1.348 13 W HN 0.422 nan 8.180 nan 0.000 0.498 14 P HA 0.138 nan 4.420 nan 0.000 0.272 14 P C -0.380 176.712 177.300 -0.347 0.000 1.230 14 P CA 0.185 63.063 63.100 -0.371 0.000 0.788 14 P CB 0.846 32.576 31.700 0.049 0.000 0.949 15 F N 0.190 119.994 119.950 -0.242 0.000 2.602 15 F HA -0.016 4.512 4.527 0.002 0.000 0.367 15 F C 1.905 177.673 175.800 -0.053 0.000 1.126 15 F CA 0.293 58.202 58.000 -0.152 0.000 1.321 15 F CB 0.286 39.205 39.000 -0.135 0.000 1.094 15 F HN 0.240 nan 8.300 nan 0.000 0.594 16 S N 1.681 117.518 115.700 0.227 0.000 2.564 16 S HA 0.056 4.528 4.470 0.003 0.000 0.278 16 S C 1.135 175.716 174.600 -0.032 0.000 1.333 16 S CA -0.288 57.974 58.200 0.104 0.000 1.048 16 S CB 1.116 64.373 63.200 0.095 0.000 0.900 16 S HN 0.763 nan 8.310 nan 0.000 0.505 17 S N 3.537 119.224 115.700 -0.023 0.000 2.414 17 S HA -0.054 4.418 4.470 0.003 0.000 0.227 17 S C 1.909 176.458 174.600 -0.086 0.000 1.022 17 S CA 0.949 59.094 58.200 -0.092 0.000 0.958 17 S CB -0.878 62.386 63.200 0.106 0.000 0.797 17 S HN 0.692 nan 8.310 nan 0.000 0.493 18 S N 2.290 117.977 115.700 -0.022 0.000 2.380 18 S HA -0.160 4.312 4.470 0.003 0.000 0.229 18 S C 1.528 175.966 174.600 -0.270 0.000 1.043 18 S CA 1.747 59.908 58.200 -0.064 0.000 1.038 18 S CB -0.657 62.511 63.200 -0.054 0.000 0.872 18 S HN 0.587 nan 8.310 nan 0.000 0.456 19 D N 1.003 121.141 120.400 -0.437 0.000 2.123 19 D HA 0.026 4.667 4.640 0.003 0.000 0.200 19 D C 1.905 177.386 176.300 -1.365 0.000 0.976 19 D CA 0.715 54.142 54.000 -0.954 0.000 0.831 19 D CB -0.270 39.974 40.800 -0.925 0.000 0.974 19 D HN 0.313 nan 8.370 nan 0.000 0.469 20 L N -0.534 120.145 121.223 -0.908 0.000 2.093 20 L HA -0.138 4.204 4.340 0.003 0.000 0.208 20 L C 2.200 178.767 176.870 -0.505 0.000 1.085 20 L CA 0.891 55.315 54.840 -0.693 0.000 0.755 20 L CB -0.393 41.257 42.059 -0.681 0.000 0.904 20 L HN 0.099 nan 8.230 nan 0.000 0.435 21 Y N -0.744 119.430 120.300 -0.211 0.000 2.395 21 Y HA -0.070 4.482 4.550 0.003 0.000 0.293 21 Y C 2.410 178.251 175.900 -0.098 0.000 1.123 21 Y CA 0.252 58.285 58.100 -0.111 0.000 1.227 21 Y CB -0.187 38.221 38.460 -0.088 0.000 1.012 21 Y HN 0.197 nan 8.280 nan 0.000 0.552 22 N N -0.571 118.082 118.700 -0.079 0.000 2.166 22 N HA -0.181 4.561 4.740 0.003 0.000 0.186 22 N C 1.393 176.944 175.510 0.069 0.000 1.019 22 N CA 1.218 54.237 53.050 -0.051 0.000 0.856 22 N CB -0.491 37.905 38.487 -0.151 0.000 0.993 22 N HN 0.364 nan 8.380 nan 0.000 0.426 23 W N 1.896 123.174 121.300 -0.037 0.000 2.381 23 W HA 0.030 4.691 4.660 0.001 0.000 0.301 23 W C 2.286 178.786 176.519 -0.032 0.000 1.205 23 W CA 0.444 57.756 57.345 -0.056 0.000 1.285 23 W CB -0.955 28.428 29.460 -0.128 0.000 1.133 23 W HN 0.170 nan 8.180 nan 0.000 0.521 24 K N 0.520 121.037 120.400 0.193 0.000 1.985 24 K HA -0.188 4.134 4.320 0.003 0.000 0.210 24 K C 1.654 178.324 176.600 0.116 0.000 1.047 24 K CA 1.763 58.131 56.287 0.135 0.000 0.932 24 K CB -0.434 32.149 32.500 0.138 0.000 0.716 24 K HN -0.104 nan 8.250 nan 0.000 0.439 25 N N 1.262 120.030 118.700 0.113 0.000 2.348 25 N HA -0.137 4.605 4.740 0.003 0.000 0.185 25 N C 0.650 176.203 175.510 0.072 0.000 1.019 25 N CA 0.923 54.021 53.050 0.081 0.000 0.880 25 N CB -0.192 38.335 38.487 0.067 0.000 0.965 25 N HN 0.320 nan 8.380 nan 0.000 0.437 26 N N 0.309 119.064 118.700 0.092 0.000 2.204 26 N HA 0.117 4.858 4.740 0.003 0.000 0.219 26 N C -0.655 174.898 175.510 0.072 0.000 1.151 26 N CA 0.023 53.122 53.050 0.082 0.000 0.867 26 N CB 0.636 39.184 38.487 0.103 0.000 1.043 26 N HN 0.227 nan 8.380 nan 0.000 0.516 27 N N 0.735 119.477 118.700 0.069 0.000 2.525 27 N HA 0.392 5.134 4.740 0.003 0.000 0.270 27 N C -2.734 172.804 175.510 0.047 0.000 1.321 27 N CA -0.819 52.261 53.050 0.051 0.000 0.797 27 N CB 2.817 41.336 38.487 0.052 0.000 1.529 27 N HN -0.080 nan 8.380 nan 0.000 0.491 28 P HA 0.115 nan 4.420 nan 0.000 0.279 28 P C -0.061 177.267 177.300 0.046 0.000 1.276 28 P CA -0.246 62.873 63.100 0.031 0.000 0.801 28 P CB 0.365 32.072 31.700 0.011 0.000 1.127 29 S N -0.285 115.446 115.700 0.051 0.000 2.560 29 S HA -0.077 4.394 4.470 0.003 0.000 0.276 29 S C 1.003 175.666 174.600 0.105 0.000 1.350 29 S CA -0.304 57.946 58.200 0.083 0.000 1.024 29 S CB -0.381 62.860 63.200 0.068 0.000 0.864 29 S HN 0.446 nan 8.310 nan 0.000 0.536 30 F N 2.193 122.139 119.950 -0.007 0.000 2.293 30 F HA 0.013 4.542 4.527 0.003 0.000 0.300 30 F C 2.374 178.167 175.800 -0.012 0.000 1.086 30 F CA 1.660 59.652 58.000 -0.014 0.000 1.375 30 F CB -0.533 38.457 39.000 -0.017 0.000 1.045 30 F HN 0.645 nan 8.300 nan 0.000 0.516 31 S N 0.032 115.800 115.700 0.114 0.000 2.371 31 S HA -0.151 4.321 4.470 0.003 0.000 0.224 31 S C 1.842 176.410 174.600 -0.055 0.000 1.029 31 S CA 1.134 59.345 58.200 0.020 0.000 0.978 31 S CB -0.308 62.936 63.200 0.074 0.000 0.833 31 S HN 0.469 nan 8.310 nan 0.000 0.466 32 E N 0.124 120.305 120.200 -0.031 0.000 2.204 32 E HA -0.121 4.231 4.350 0.003 0.000 0.195 32 E C -0.034 176.516 176.600 -0.084 0.000 0.990 32 E CA 0.888 57.262 56.400 -0.043 0.000 0.821 32 E CB 0.164 29.852 29.700 -0.019 0.000 0.750 32 E HN 0.195 nan 8.360 nan 0.000 0.477 33 D N -1.898 118.418 120.400 -0.139 0.000 3.443 33 D HA 0.025 4.667 4.640 0.003 0.000 0.243 33 D C -2.207 173.935 176.300 -0.263 0.000 1.446 33 D CA -0.873 53.032 54.000 -0.158 0.000 0.880 33 D CB 0.522 41.270 40.800 -0.087 0.000 1.470 33 D HN -0.148 nan 8.370 nan 0.000 0.658 34 P HA -0.057 nan 4.420 nan 0.000 0.218 34 P C 1.514 178.597 177.300 -0.361 0.000 1.148 34 P CA 0.968 63.566 63.100 -0.837 0.000 0.822 34 P CB 0.188 31.219 31.700 -1.116 0.000 0.784 35 G N -0.300 108.369 108.800 -0.219 0.000 2.470 35 G HA2 -0.229 3.733 3.960 0.003 0.000 0.220 35 G HA3 -0.229 3.733 3.960 0.003 0.000 0.220 35 G C 1.698 176.554 174.900 -0.073 0.000 1.121 35 G CA 0.727 45.760 45.100 -0.112 0.000 0.766 35 G HN 0.235 nan 8.290 nan 0.000 0.553 36 K N 0.342 120.697 120.400 -0.076 0.000 1.979 36 K HA 0.196 4.517 4.320 0.003 0.000 0.213 36 K C 2.459 179.044 176.600 -0.025 0.000 1.036 36 K CA 0.651 56.912 56.287 -0.043 0.000 0.954 36 K CB -0.871 31.609 32.500 -0.034 0.000 0.743 36 K HN 0.191 nan 8.250 nan 0.000 0.443 37 L N 0.900 122.130 121.223 0.012 0.000 2.129 37 L HA -0.253 4.089 4.340 0.003 0.000 0.212 37 L C 2.046 178.946 176.870 0.049 0.000 1.087 37 L CA 1.645 56.515 54.840 0.050 0.000 0.757 37 L CB -0.668 41.493 42.059 0.169 0.000 0.896 37 L HN 0.392 nan 8.230 nan 0.000 0.434 38 T N -0.490 114.112 114.554 0.080 0.000 2.821 38 T HA -0.124 4.228 4.350 0.003 0.000 0.267 38 T C 1.955 176.650 174.700 -0.009 0.000 1.046 38 T CA 1.220 63.360 62.100 0.067 0.000 1.139 38 T CB -0.115 68.798 68.868 0.075 0.000 0.871 38 T HN 0.479 nan 8.240 nan 0.000 0.454 39 A N 0.921 123.722 122.820 -0.032 0.000 1.929 39 A HA 0.156 4.477 4.320 0.003 0.000 0.216 39 A C 2.240 179.772 177.584 -0.088 0.000 1.176 39 A CA 0.834 52.842 52.037 -0.049 0.000 0.628 39 A CB -0.756 18.218 19.000 -0.043 0.000 0.816 39 A HN 0.453 nan 8.150 nan 0.000 0.444 40 L N -0.193 120.957 121.223 -0.121 0.000 1.970 40 L HA -0.181 4.161 4.340 0.003 0.000 0.212 40 L C 2.396 179.094 176.870 -0.287 0.000 1.071 40 L CA 1.899 56.597 54.840 -0.237 0.000 0.751 40 L CB -0.282 41.606 42.059 -0.285 0.000 0.889 40 L HN 0.431 nan 8.230 nan 0.000 0.432 41 I N -0.264 120.178 120.570 -0.214 0.000 2.208 41 I HA -0.332 3.840 4.170 0.003 0.000 0.245 41 I C 2.558 178.595 176.117 -0.132 0.000 1.097 41 I CA 1.753 62.934 61.300 -0.199 0.000 1.363 41 I CB -0.452 37.480 38.000 -0.113 0.000 1.051 41 I HN 0.446 nan 8.210 nan 0.000 0.413 42 E N 0.497 120.647 120.200 -0.083 0.000 2.085 42 E HA -0.290 4.062 4.350 0.003 0.000 0.194 42 E C 2.264 178.838 176.600 -0.045 0.000 0.994 42 E CA 1.843 58.216 56.400 -0.045 0.000 0.801 42 E CB -0.044 29.638 29.700 -0.030 0.000 0.743 42 E HN 0.362 nan 8.360 nan 0.000 0.453 43 S N -0.570 115.086 115.700 -0.073 0.000 2.345 43 S HA -0.106 4.366 4.470 0.003 0.000 0.220 43 S C 2.054 176.637 174.600 -0.027 0.000 1.031 43 S CA 1.168 59.340 58.200 -0.047 0.000 0.996 43 S CB -0.261 62.900 63.200 -0.065 0.000 0.882 43 S HN 0.258 nan 8.310 nan 0.000 0.445 44 V N 2.503 122.340 119.914 -0.128 0.000 2.546 44 V HA -0.167 3.955 4.120 0.003 0.000 0.254 44 V C 2.299 178.417 176.094 0.042 0.000 1.076 44 V CA 1.633 63.874 62.300 -0.098 0.000 1.087 44 V CB -0.755 30.790 31.823 -0.463 0.000 0.674 44 V HN 0.491 nan 8.190 nan 0.000 0.470 45 L N -0.731 120.499 121.223 0.012 0.000 2.083 45 L HA -0.172 4.170 4.340 0.003 0.000 0.209 45 L C 2.525 179.438 176.870 0.072 0.000 1.083 45 L CA 1.893 56.766 54.840 0.055 0.000 0.752 45 L CB -0.762 41.322 42.059 0.041 0.000 0.899 45 L HN 0.335 nan 8.230 nan 0.000 0.433 46 T N -1.515 113.076 114.554 0.063 0.000 2.894 46 T HA -0.104 4.248 4.350 0.003 0.000 0.258 46 T C 1.932 176.683 174.700 0.086 0.000 1.043 46 T CA 1.672 63.810 62.100 0.064 0.000 1.141 46 T CB -0.064 68.832 68.868 0.046 0.000 0.873 46 T HN 0.521 nan 8.240 nan 0.000 0.449 47 T N -0.563 114.071 114.554 0.132 0.000 2.942 47 T HA -0.054 4.298 4.350 0.003 0.000 0.265 47 T C 1.436 176.192 174.700 0.093 0.000 1.062 47 T CA 1.044 63.221 62.100 0.128 0.000 1.139 47 T CB -0.363 68.606 68.868 0.168 0.000 0.883 47 T HN 0.404 nan 8.240 nan 0.000 0.468 48 H N 0.768 119.869 119.070 0.051 0.000 2.652 48 H HA 0.428 4.986 4.556 0.003 0.000 0.274 48 H C 0.398 175.630 175.328 -0.160 0.000 1.021 48 H CA -0.427 55.597 56.048 -0.040 0.000 1.187 48 H CB -0.047 29.730 29.762 0.025 0.000 1.505 48 H HN 0.345 nan 8.280 nan 0.000 0.530 49 Q N 1.060 120.888 119.800 0.046 0.000 2.426 49 Q HA -0.142 4.200 4.340 0.003 0.000 0.359 49 Q C -2.330 173.636 176.000 -0.058 0.000 1.381 49 Q CA -0.134 55.671 55.803 0.003 0.000 1.060 49 Q CB -0.678 28.054 28.738 -0.010 0.000 1.253 49 Q HN 0.430 nan 8.270 nan 0.000 0.363 50 P HA -0.000 nan 4.420 nan 0.000 0.271 50 P C 0.305 177.622 177.300 0.029 0.000 1.218 50 P CA 0.174 63.233 63.100 -0.069 0.000 0.780 50 P CB 0.818 32.559 31.700 0.068 0.000 0.901 51 T N -1.159 113.415 114.554 0.033 0.000 2.770 51 T HA 0.056 4.408 4.350 0.003 0.000 0.281 51 T C 0.946 175.734 174.700 0.147 0.000 0.981 51 T CA -0.470 61.706 62.100 0.125 0.000 0.955 51 T CB 0.105 69.038 68.868 0.110 0.000 1.060 51 T HN 0.496 nan 8.240 nan 0.000 0.531 52 W N 0.885 122.153 121.300 -0.053 0.000 2.335 52 W HA -0.109 4.553 4.660 0.003 0.000 0.311 52 W C 1.580 178.001 176.519 -0.163 0.000 1.213 52 W CA 1.975 59.156 57.345 -0.272 0.000 1.274 52 W CB -0.569 28.580 29.460 -0.518 0.000 1.148 52 W HN 0.890 nan 8.180 nan 0.000 0.498 53 D N 0.006 120.507 120.400 0.169 0.000 2.117 53 D HA -0.215 4.426 4.640 0.003 0.000 0.198 53 D C 1.756 178.051 176.300 -0.007 0.000 0.982 53 D CA 1.887 55.917 54.000 0.049 0.000 0.828 53 D CB -0.393 40.488 40.800 0.136 0.000 0.967 53 D HN 0.079 nan 8.370 nan 0.000 0.464 54 D N 0.096 120.535 120.400 0.064 0.000 2.106 54 D HA -0.165 4.477 4.640 0.003 0.000 0.191 54 D C 2.158 178.572 176.300 0.190 0.000 0.997 54 D CA 0.799 54.891 54.000 0.153 0.000 0.834 54 D CB -0.718 40.056 40.800 -0.044 0.000 0.956 54 D HN 0.271 nan 8.370 nan 0.000 0.448 55 C N 1.108 120.442 119.300 0.056 0.000 2.401 55 C HA -0.145 4.317 4.460 0.003 0.000 0.276 55 C C 2.653 177.567 174.990 -0.127 0.000 1.233 55 C CA 0.529 59.551 59.018 0.007 0.000 1.753 55 C CB -0.777 26.999 27.740 0.061 0.000 2.029 55 C HN 0.367 nan 8.230 nan 0.000 0.478 56 Q N 0.499 120.114 119.800 -0.308 0.000 2.124 56 Q HA -0.184 4.158 4.340 0.003 0.000 0.202 56 Q C 2.061 177.965 176.000 -0.158 0.000 0.977 56 Q CA 1.560 57.158 55.803 -0.341 0.000 0.850 56 Q CB -0.584 27.846 28.738 -0.513 0.000 0.901 56 Q HN 0.750 nan 8.270 nan 0.000 0.429 57 Q N -0.119 119.639 119.800 -0.070 0.000 2.096 57 Q HA 0.028 4.370 4.340 0.003 0.000 0.197 57 Q C 2.296 178.234 176.000 -0.104 0.000 0.964 57 Q CA 0.343 56.117 55.803 -0.047 0.000 0.838 57 Q CB 0.008 28.768 28.738 0.038 0.000 0.906 57 Q HN 0.276 nan 8.270 nan 0.000 0.444 58 L N 0.633 121.799 121.223 -0.095 0.000 1.971 58 L HA -0.277 4.065 4.340 0.003 0.000 0.215 58 L C 2.300 179.096 176.870 -0.123 0.000 1.072 58 L CA 1.503 56.248 54.840 -0.158 0.000 0.758 58 L CB -0.413 41.582 42.059 -0.106 0.000 0.889 58 L HN 0.324 nan 8.230 nan 0.000 0.433 59 L N -1.034 120.126 121.223 -0.106 0.000 2.046 59 L HA -0.156 4.186 4.340 0.003 0.000 0.208 59 L C 2.586 179.395 176.870 -0.101 0.000 1.077 59 L CA 1.415 56.187 54.840 -0.113 0.000 0.747 59 L CB -1.137 40.857 42.059 -0.108 0.000 0.896 59 L HN 0.356 nan 8.230 nan 0.000 0.432 60 G N -1.064 107.680 108.800 -0.093 0.000 2.443 60 G HA2 -0.172 3.790 3.960 0.003 0.000 0.219 60 G HA3 -0.172 3.790 3.960 0.003 0.000 0.219 60 G C 1.570 176.441 174.900 -0.050 0.000 1.131 60 G CA 1.168 46.228 45.100 -0.067 0.000 0.775 60 G HN 0.304 nan 8.290 nan 0.000 0.547 61 T N 0.885 115.394 114.554 -0.074 0.000 2.976 61 T HA 0.120 4.472 4.350 0.003 0.000 0.257 61 T C 2.115 176.797 174.700 -0.029 0.000 1.051 61 T CA 0.377 62.438 62.100 -0.064 0.000 1.141 61 T CB -0.024 68.731 68.868 -0.188 0.000 0.881 61 T HN 0.151 nan 8.240 nan 0.000 0.461 62 L N 0.377 121.572 121.223 -0.046 0.000 2.607 62 L HA 0.407 4.749 4.340 0.003 0.000 0.228 62 L C -0.010 176.853 176.870 -0.013 0.000 1.123 62 L CA 0.176 55.009 54.840 -0.012 0.000 0.890 62 L CB -0.027 42.021 42.059 -0.018 0.000 1.103 62 L HN 0.109 nan 8.230 nan 0.000 0.468 63 L N -0.621 120.574 121.223 -0.045 0.000 2.370 63 L HA 0.425 4.767 4.340 0.003 0.000 0.266 63 L C 0.414 177.265 176.870 -0.031 0.000 1.002 63 L CA -0.715 54.087 54.840 -0.064 0.000 0.818 63 L CB 2.215 44.172 42.059 -0.170 0.000 1.325 63 L HN -0.017 nan 8.230 nan 0.000 0.418 64 T N -1.574 112.974 114.554 -0.010 0.000 2.860 64 T HA 0.144 4.495 4.350 0.003 0.000 0.299 64 T C 1.381 176.070 174.700 -0.019 0.000 1.045 64 T CA 0.070 62.169 62.100 -0.001 0.000 1.071 64 T CB 1.433 70.311 68.868 0.017 0.000 0.985 64 T HN 0.747 nan 8.240 nan 0.000 0.537 65 G N 1.226 110.020 108.800 -0.010 0.000 2.469 65 G HA2 -0.234 3.728 3.960 0.003 0.000 0.220 65 G HA3 -0.234 3.728 3.960 0.003 0.000 0.220 65 G C 1.181 176.074 174.900 -0.012 0.000 1.136 65 G CA 1.127 46.220 45.100 -0.012 0.000 0.759 65 G HN 0.898 nan 8.290 nan 0.000 0.562 66 E N 0.781 120.979 120.200 -0.003 0.000 2.051 66 E HA -0.059 4.293 4.350 0.003 0.000 0.192 66 E C 2.336 178.931 176.600 -0.008 0.000 0.991 66 E CA 1.359 57.761 56.400 0.003 0.000 0.799 66 E CB -0.260 29.450 29.700 0.017 0.000 0.748 66 E HN 0.590 nan 8.360 nan 0.000 0.449 67 E N 0.981 121.169 120.200 -0.021 0.000 2.072 67 E HA -0.177 4.174 4.350 0.003 0.000 0.191 67 E C 2.046 178.553 176.600 -0.155 0.000 0.985 67 E CA 0.951 57.310 56.400 -0.069 0.000 0.801 67 E CB -0.089 29.563 29.700 -0.081 0.000 0.750 67 E HN 0.123 nan 8.360 nan 0.000 0.452 68 K N 0.957 121.278 120.400 -0.131 0.000 2.063 68 K HA -0.275 4.047 4.320 0.003 0.000 0.208 68 K C 2.278 178.838 176.600 -0.066 0.000 1.048 68 K CA 1.566 57.780 56.287 -0.122 0.000 0.928 68 K CB 0.051 32.501 32.500 -0.083 0.000 0.713 68 K HN -0.071 nan 8.250 nan 0.000 0.442 69 Q N 0.599 120.378 119.800 -0.035 0.000 2.119 69 Q HA -0.101 4.240 4.340 0.003 0.000 0.201 69 Q C 2.024 178.021 176.000 -0.005 0.000 0.972 69 Q CA 1.422 57.223 55.803 -0.003 0.000 0.847 69 Q CB -0.016 28.725 28.738 0.006 0.000 0.903 69 Q HN 0.232 nan 8.270 nan 0.000 0.433 70 R N -0.901 119.588 120.500 -0.019 0.000 2.070 70 R HA -0.130 4.212 4.340 0.003 0.000 0.232 70 R C 2.072 178.351 176.300 -0.036 0.000 1.138 70 R CA 1.678 57.770 56.100 -0.014 0.000 0.936 70 R CB -0.483 29.821 30.300 0.006 0.000 0.839 70 R HN 0.207 nan 8.270 nan 0.000 0.429 71 V N 1.718 121.583 119.914 -0.082 0.000 2.250 71 V HA -0.329 3.793 4.120 0.003 0.000 0.250 71 V C 2.443 178.482 176.094 -0.093 0.000 1.060 71 V CA 2.060 64.292 62.300 -0.114 0.000 1.030 71 V CB -0.485 31.209 31.823 -0.214 0.000 0.643 71 V HN 0.387 nan 8.190 nan 0.000 0.445 72 L N -1.127 120.081 121.223 -0.025 0.000 2.046 72 L HA -0.206 4.136 4.340 0.003 0.000 0.208 72 L C 2.448 179.317 176.870 -0.000 0.000 1.077 72 L CA 1.629 56.512 54.840 0.073 0.000 0.747 72 L CB -0.509 41.655 42.059 0.176 0.000 0.896 72 L HN 0.354 nan 8.230 nan 0.000 0.432 73 L N -0.376 120.845 121.223 -0.004 0.000 2.012 73 L HA -0.229 4.113 4.340 0.003 0.000 0.210 73 L C 2.760 179.590 176.870 -0.067 0.000 1.073 73 L CA 1.488 56.321 54.840 -0.012 0.000 0.748 73 L CB -0.226 41.834 42.059 0.000 0.000 0.891 73 L HN 0.237 nan 8.230 nan 0.000 0.431 74 E N 0.023 120.169 120.200 -0.089 0.000 2.106 74 E HA -0.193 4.159 4.350 0.003 0.000 0.192 74 E C 2.193 178.667 176.600 -0.209 0.000 0.984 74 E CA 1.220 57.553 56.400 -0.113 0.000 0.806 74 E CB -0.333 29.319 29.700 -0.080 0.000 0.750 74 E HN 0.649 nan 8.360 nan 0.000 0.458 75 A N 1.336 123.938 122.820 -0.362 0.000 1.908 75 A HA -0.199 4.122 4.320 0.003 0.000 0.218 75 A C 2.215 179.443 177.584 -0.593 0.000 1.181 75 A CA 1.603 53.237 52.037 -0.670 0.000 0.627 75 A CB -0.447 17.706 19.000 -1.412 0.000 0.818 75 A HN 0.102 nan 8.150 nan 0.000 0.445 76 R N 0.059 120.306 120.500 -0.422 0.000 2.115 76 R HA -0.095 4.247 4.340 0.003 0.000 0.230 76 R C 1.804 178.055 176.300 -0.081 0.000 1.111 76 R CA 1.547 57.558 56.100 -0.148 0.000 0.976 76 R CB -0.164 30.152 30.300 0.027 0.000 0.870 76 R HN 0.721 nan 8.270 nan 0.000 0.445 77 K N -0.554 119.793 120.400 -0.089 0.000 2.458 77 K HA 0.181 4.503 4.320 0.003 0.000 0.194 77 K C 1.123 177.686 176.600 -0.062 0.000 1.024 77 K CA 0.766 57.022 56.287 -0.052 0.000 1.108 77 K CB 0.652 33.132 32.500 -0.033 0.000 0.846 77 K HN 0.008 nan 8.250 nan 0.000 0.518 78 A N 1.287 124.047 122.820 -0.099 0.000 2.275 78 A HA 0.168 4.490 4.320 0.003 0.000 0.212 78 A C 0.740 178.291 177.584 -0.056 0.000 1.201 78 A CA -0.296 51.692 52.037 -0.081 0.000 0.843 78 A CB 0.072 19.007 19.000 -0.108 0.000 0.873 78 A HN 0.109 nan 8.150 nan 0.000 0.492 79 V N 1.059 120.949 119.914 -0.040 0.000 2.901 79 V HA 0.060 4.181 4.120 0.003 0.000 0.307 79 V C 0.550 176.650 176.094 0.011 0.000 1.084 79 V CA 0.661 62.965 62.300 0.006 0.000 1.184 79 V CB 0.312 32.167 31.823 0.054 0.000 0.941 79 V HN 0.589 nan 8.190 nan 0.000 0.493 80 R N 2.342 122.853 120.500 0.018 0.000 2.686 80 R HA 0.573 4.914 4.340 0.003 0.000 0.286 80 R C 0.376 176.687 176.300 0.018 0.000 0.969 80 R CA -0.410 55.697 56.100 0.012 0.000 0.898 80 R CB 1.838 32.139 30.300 0.001 0.000 1.183 80 R HN 0.872 nan 8.270 nan 0.000 0.456 81 G N 0.594 109.403 108.800 0.015 0.000 2.590 81 G HA2 -0.133 3.829 3.960 0.003 0.000 0.276 81 G HA3 -0.133 3.829 3.960 0.003 0.000 0.276 81 G C 0.531 175.433 174.900 0.003 0.000 1.337 81 G CA -0.207 44.901 45.100 0.014 0.000 1.030 81 G HN 0.839 nan 8.290 nan 0.000 0.534 82 N N -0.964 117.736 118.700 0.000 0.000 2.446 82 N HA -0.035 4.707 4.740 0.003 0.000 0.179 82 N C 1.070 176.575 175.510 -0.007 0.000 1.054 82 N CA 1.343 54.387 53.050 -0.009 0.000 0.905 82 N CB 0.088 38.569 38.487 -0.010 0.000 0.973 82 N HN 0.468 nan 8.380 nan 0.000 0.448 83 D N -1.381 119.017 120.400 -0.003 0.000 2.349 83 D HA 0.164 4.806 4.640 0.003 0.000 0.224 83 D C 1.377 177.675 176.300 -0.004 0.000 1.029 83 D CA 0.402 54.400 54.000 -0.003 0.000 0.879 83 D CB -0.378 40.422 40.800 -0.001 0.000 0.906 83 D HN 0.356 nan 8.370 nan 0.000 0.528 84 G N 0.131 108.928 108.800 -0.004 0.000 2.217 84 G HA2 -0.324 3.638 3.960 0.003 0.000 0.246 84 G HA3 -0.324 3.638 3.960 0.003 0.000 0.246 84 G C 0.357 175.255 174.900 -0.004 0.000 0.990 84 G CA -0.081 45.015 45.100 -0.005 0.000 0.627 84 G HN 0.460 nan 8.290 nan 0.000 0.522 85 R N 1.316 121.816 120.500 -0.001 0.000 2.490 85 R HA 0.456 4.798 4.340 0.003 0.000 0.278 85 R C -2.230 174.071 176.300 0.001 0.000 1.069 85 R CA -1.637 54.463 56.100 -0.000 0.000 1.080 85 R CB 0.433 30.734 30.300 0.001 0.000 1.030 85 R HN 0.121 nan 8.270 nan 0.000 0.491 86 P HA -0.043 nan 4.420 nan 0.000 0.269 86 P C -0.453 176.851 177.300 0.007 0.000 1.211 86 P CA 0.240 63.341 63.100 0.001 0.000 0.781 86 P CB 0.678 32.377 31.700 -0.002 0.000 0.877 87 T N 0.883 115.443 114.554 0.011 0.000 2.957 87 T HA 0.269 4.620 4.350 0.003 0.000 0.336 87 T C -0.913 173.800 174.700 0.022 0.000 1.462 87 T CA -0.471 61.639 62.100 0.018 0.000 1.073 87 T CB 0.800 69.683 68.868 0.025 0.000 1.319 87 T HN 0.246 nan 8.240 nan 0.000 0.485 88 Q N 2.696 122.511 119.800 0.024 0.000 2.086 88 Q HA 0.272 4.614 4.340 0.003 0.000 0.220 88 Q C 0.037 176.057 176.000 0.033 0.000 0.792 88 Q CA -0.203 55.618 55.803 0.029 0.000 1.062 88 Q CB 0.642 29.393 28.738 0.022 0.000 1.198 88 Q HN 0.622 nan 8.270 nan 0.000 0.466 89 L N 3.384 124.627 121.223 0.033 0.000 2.700 89 L HA -0.066 4.276 4.340 0.003 0.000 0.276 89 L C -1.205 175.692 176.870 0.045 0.000 1.200 89 L CA -0.503 54.357 54.840 0.035 0.000 0.951 89 L CB -0.001 42.077 42.059 0.033 0.000 1.226 89 L HN -0.134 nan 8.230 nan 0.000 0.489 90 P HA -0.189 nan 4.420 nan 0.000 0.217 90 P C 0.992 178.329 177.300 0.061 0.000 1.148 90 P CA 1.284 64.414 63.100 0.051 0.000 0.828 90 P CB 0.043 31.767 31.700 0.041 0.000 0.783 91 N N -0.912 117.821 118.700 0.055 0.000 2.463 91 N HA -0.092 4.650 4.740 0.003 0.000 0.181 91 N C 1.439 176.999 175.510 0.083 0.000 1.078 91 N CA 0.963 54.050 53.050 0.062 0.000 0.902 91 N CB -0.647 37.869 38.487 0.047 0.000 0.970 91 N HN -0.001 nan 8.380 nan 0.000 0.451 92 E N 0.086 120.335 120.200 0.082 0.000 2.086 92 E HA 0.089 4.441 4.350 0.003 0.000 0.190 92 E C 1.804 178.480 176.600 0.126 0.000 0.975 92 E CA 0.496 56.952 56.400 0.093 0.000 0.813 92 E CB -0.055 29.686 29.700 0.068 0.000 0.768 92 E HN 0.146 nan 8.360 nan 0.000 0.457 93 V N 1.484 121.470 119.914 0.121 0.000 2.223 93 V HA -0.255 3.866 4.120 0.003 0.000 0.244 93 V C 1.683 177.904 176.094 0.212 0.000 1.045 93 V CA 2.119 64.512 62.300 0.155 0.000 1.000 93 V CB -0.596 31.301 31.823 0.123 0.000 0.635 93 V HN 0.238 nan 8.190 nan 0.000 0.445 94 D N 0.408 120.909 120.400 0.167 0.000 2.158 94 D HA -0.164 4.478 4.640 0.003 0.000 0.197 94 D C 2.127 178.538 176.300 0.185 0.000 0.995 94 D CA 1.734 55.828 54.000 0.157 0.000 0.846 94 D CB -0.267 40.586 40.800 0.089 0.000 0.941 94 D HN 0.467 nan 8.370 nan 0.000 0.456 95 A N 0.356 123.298 122.820 0.204 0.000 2.014 95 A HA 0.110 4.432 4.320 0.003 0.000 0.218 95 A C 2.181 180.040 177.584 0.459 0.000 1.163 95 A CA 1.788 53.994 52.037 0.282 0.000 0.652 95 A CB -0.144 19.008 19.000 0.253 0.000 0.808 95 A HN 0.247 nan 8.150 nan 0.000 0.449 96 A N -2.498 120.568 122.820 0.410 0.000 1.942 96 A HA 0.477 4.799 4.320 0.003 0.000 0.209 96 A C 0.557 178.536 177.584 0.658 0.000 1.214 96 A CA 0.504 52.814 52.037 0.455 0.000 0.686 96 A CB 0.059 19.231 19.000 0.287 0.000 0.871 96 A HN 0.534 nan 8.150 nan 0.000 0.460 97 F N 1.865 122.070 119.950 0.425 0.000 2.660 97 F HA 0.385 4.914 4.527 0.003 0.000 0.352 97 F C -2.686 173.386 175.800 0.454 0.000 1.257 97 F CA -2.755 55.556 58.000 0.519 0.000 1.200 97 F CB 1.681 40.826 39.000 0.242 0.000 1.473 97 F HN -0.013 nan 8.300 nan 0.000 0.561 98 P HA 0.117 nan 4.420 nan 0.000 0.271 98 P C 0.568 178.003 177.300 0.225 0.000 1.216 98 P CA -0.031 63.139 63.100 0.117 0.000 0.776 98 P CB 1.763 33.328 31.700 -0.224 0.000 0.881 99 L N 0.049 121.393 121.223 0.201 0.000 2.446 99 L HA 0.095 4.437 4.340 0.003 0.000 0.219 99 L C 1.226 178.273 176.870 0.294 0.000 1.116 99 L CA 0.833 55.834 54.840 0.269 0.000 0.844 99 L CB -0.211 41.960 42.059 0.187 0.000 0.970 99 L HN 0.346 nan 8.230 nan 0.000 0.457 100 E N 0.096 120.317 120.200 0.034 0.000 2.249 100 E HA 0.269 4.621 4.350 0.003 0.000 0.263 100 E C -0.635 175.509 176.600 -0.760 0.000 0.950 100 E CA -0.867 55.441 56.400 -0.153 0.000 0.827 100 E CB 1.282 30.891 29.700 -0.151 0.000 1.220 100 E HN -0.058 nan 8.360 nan 0.000 0.411 101 R N 2.477 122.407 120.500 -0.949 0.000 2.421 101 R HA 0.109 4.451 4.340 0.003 0.000 0.305 101 R C -1.901 173.674 176.300 -1.210 0.000 1.039 101 R CA -0.792 54.369 56.100 -1.566 0.000 1.003 101 R CB 0.044 29.855 30.300 -0.814 0.000 0.959 101 R HN 0.224 nan 8.270 nan 0.000 0.427 102 P HA 0.072 nan 4.420 nan 0.000 0.276 102 P C -0.984 175.755 177.300 -0.935 0.000 1.261 102 P CA -0.313 61.994 63.100 -1.322 0.000 0.800 102 P CB 0.703 30.996 31.700 -2.345 0.000 1.066 103 D N -0.405 119.601 120.400 -0.656 0.000 3.058 103 D HA 0.074 4.715 4.640 0.003 0.000 0.272 103 D C -0.598 175.605 176.300 -0.162 0.000 1.350 103 D CA -0.586 53.206 54.000 -0.347 0.000 0.863 103 D CB -0.537 40.127 40.800 -0.226 0.000 1.064 103 D HN 0.149 nan 8.370 nan 0.000 0.488 104 W N 1.177 122.345 121.300 -0.219 0.000 2.216 104 W HA 0.292 4.954 4.660 0.003 0.000 0.326 104 W C 0.517 176.991 176.519 -0.075 0.000 1.319 104 W CA -0.749 56.507 57.345 -0.148 0.000 1.213 104 W CB 0.328 29.720 29.460 -0.113 0.000 1.171 104 W HN 0.089 nan 8.180 nan 0.000 0.557 105 D N 3.213 123.710 120.400 0.162 0.000 2.373 105 D HA 0.046 4.687 4.640 0.003 0.000 0.227 105 D C 0.569 176.883 176.300 0.023 0.000 1.091 105 D CA -0.621 53.385 54.000 0.009 0.000 0.840 105 D CB 0.604 41.376 40.800 -0.046 0.000 1.060 105 D HN 0.348 nan 8.370 nan 0.000 0.502 106 Y N 1.395 121.740 120.300 0.075 0.000 2.583 106 Y HA 0.036 4.588 4.550 0.003 0.000 0.293 106 Y C 1.742 177.676 175.900 0.057 0.000 1.157 106 Y CA 0.858 59.002 58.100 0.074 0.000 1.315 106 Y CB -0.736 37.779 38.460 0.091 0.000 1.021 106 Y HN 0.261 nan 8.280 nan 0.000 0.536 107 T N -2.530 111.909 114.554 -0.192 0.000 3.113 107 T HA 0.077 4.429 4.350 0.003 0.000 0.256 107 T C 0.869 175.558 174.700 -0.019 0.000 1.131 107 T CA 0.433 62.480 62.100 -0.088 0.000 1.074 107 T CB -0.662 68.106 68.868 -0.166 0.000 0.944 107 T HN 0.498 nan 8.240 nan 0.000 0.516 108 T N -0.965 113.585 114.554 -0.007 0.000 2.919 108 T HA 0.441 4.793 4.350 0.003 0.000 0.282 108 T C 1.334 176.047 174.700 0.021 0.000 1.020 108 T CA -0.045 62.058 62.100 0.006 0.000 0.994 108 T CB 1.513 70.382 68.868 0.002 0.000 1.180 108 T HN 0.039 nan 8.240 nan 0.000 0.566 109 T N 1.159 115.721 114.554 0.013 0.000 2.639 109 T HA -0.103 4.249 4.350 0.003 0.000 0.261 109 T C 1.901 176.600 174.700 -0.000 0.000 1.053 109 T CA 1.442 63.546 62.100 0.006 0.000 1.158 109 T CB -0.609 68.258 68.868 -0.001 0.000 0.863 109 T HN 0.848 nan 8.240 nan 0.000 0.413 110 E N 2.015 122.222 120.200 0.012 0.000 2.114 110 E HA -0.181 4.171 4.350 0.003 0.000 0.199 110 E C 2.469 179.108 176.600 0.066 0.000 1.008 110 E CA 1.819 58.242 56.400 0.038 0.000 0.810 110 E CB -1.270 28.476 29.700 0.077 0.000 0.739 110 E HN 0.606 nan 8.360 nan 0.000 0.456 111 G N 0.978 109.808 108.800 0.051 0.000 2.396 111 G HA2 -0.185 3.777 3.960 0.003 0.000 0.214 111 G HA3 -0.185 3.777 3.960 0.003 0.000 0.214 111 G C 1.804 176.693 174.900 -0.018 0.000 1.166 111 G CA 0.531 45.648 45.100 0.029 0.000 0.793 111 G HN 0.142 nan 8.290 nan 0.000 0.533 112 R N 0.344 120.857 120.500 0.021 0.000 2.080 112 R HA -0.088 4.254 4.340 0.003 0.000 0.236 112 R C 2.497 178.770 176.300 -0.046 0.000 1.137 112 R CA 1.456 57.570 56.100 0.024 0.000 0.943 112 R CB -0.381 29.946 30.300 0.044 0.000 0.846 112 R HN 0.224 nan 8.270 nan 0.000 0.431 113 N N 0.208 118.863 118.700 -0.076 0.000 2.094 113 N HA -0.199 4.543 4.740 0.003 0.000 0.191 113 N C 1.645 177.014 175.510 -0.237 0.000 1.023 113 N CA 1.258 54.227 53.050 -0.135 0.000 0.857 113 N CB -0.572 37.824 38.487 -0.153 0.000 1.013 113 N HN 0.355 nan 8.380 nan 0.000 0.426 114 H N -0.361 118.460 119.070 -0.416 0.000 2.489 114 H HA -0.031 4.526 4.556 0.003 0.000 0.293 114 H C 1.697 176.493 175.328 -0.888 0.000 1.066 114 H CA 0.674 56.237 56.048 -0.809 0.000 1.305 114 H CB 0.135 28.972 29.762 -1.542 0.000 1.386 114 H HN 0.104 nan 8.280 nan 0.000 0.551 115 L N -0.362 120.629 121.223 -0.388 0.000 2.168 115 L HA -0.045 4.296 4.340 0.003 0.000 0.203 115 L C 2.525 179.427 176.870 0.053 0.000 1.078 115 L CA 0.757 55.535 54.840 -0.104 0.000 0.780 115 L CB -0.614 41.467 42.059 0.038 0.000 0.939 115 L HN -0.074 nan 8.230 nan 0.000 0.451 116 V N -0.246 119.671 119.914 0.005 0.000 2.282 116 V HA -0.307 3.814 4.120 0.003 0.000 0.249 116 V C 2.489 178.606 176.094 0.039 0.000 1.057 116 V CA 1.897 64.213 62.300 0.027 0.000 1.032 116 V CB -0.651 31.170 31.823 -0.003 0.000 0.645 116 V HN 0.415 nan 8.190 nan 0.000 0.447 117 L N -0.754 120.469 121.223 -0.001 0.000 2.017 117 L HA -0.198 4.144 4.340 0.003 0.000 0.208 117 L C 2.291 179.254 176.870 0.155 0.000 1.073 117 L CA 2.138 57.000 54.840 0.037 0.000 0.745 117 L CB -0.928 41.120 42.059 -0.019 0.000 0.894 117 L HN 0.448 nan 8.230 nan 0.000 0.432 118 Y N 0.413 120.782 120.300 0.114 0.000 2.151 118 Y HA -0.296 4.255 4.550 0.003 0.000 0.284 118 Y C 2.648 178.744 175.900 0.326 0.000 1.166 118 Y CA 2.058 60.349 58.100 0.318 0.000 1.163 118 Y CB -0.126 38.554 38.460 0.367 0.000 0.974 118 Y HN 0.178 nan 8.280 nan 0.000 0.511 119 R N -0.344 120.313 120.500 0.261 0.000 2.066 119 R HA -0.186 4.156 4.340 0.003 0.000 0.232 119 R C 2.302 178.640 176.300 0.064 0.000 1.131 119 R CA 1.732 57.927 56.100 0.158 0.000 0.955 119 R CB -0.531 29.860 30.300 0.152 0.000 0.851 119 R HN 0.452 nan 8.270 nan 0.000 0.432 120 Q N 0.752 120.584 119.800 0.054 0.000 2.045 120 Q HA -0.176 4.166 4.340 0.003 0.000 0.206 120 Q C 2.237 178.223 176.000 -0.024 0.000 0.991 120 Q CA 1.617 57.429 55.803 0.014 0.000 0.851 120 Q CB -0.211 28.536 28.738 0.014 0.000 0.911 120 Q HN 0.327 nan 8.270 nan 0.000 0.418 121 L N 0.194 121.399 121.223 -0.030 0.000 2.093 121 L HA -0.173 4.168 4.340 0.003 0.000 0.208 121 L C 2.363 179.073 176.870 -0.268 0.000 1.085 121 L CA 0.632 55.379 54.840 -0.155 0.000 0.755 121 L CB -0.414 41.549 42.059 -0.160 0.000 0.904 121 L HN 0.355 nan 8.230 nan 0.000 0.435 122 L N -0.135 121.008 121.223 -0.134 0.000 2.083 122 L HA -0.220 4.121 4.340 0.003 0.000 0.209 122 L C 2.516 179.334 176.870 -0.087 0.000 1.083 122 L CA 1.519 56.301 54.840 -0.095 0.000 0.752 122 L CB -0.077 41.990 42.059 0.015 0.000 0.899 122 L HN 0.283 nan 8.230 nan 0.000 0.433 123 L N 0.580 121.771 121.223 -0.052 0.000 2.027 123 L HA -0.077 4.265 4.340 0.003 0.000 0.206 123 L C 2.693 179.536 176.870 -0.045 0.000 1.074 123 L CA 2.050 56.871 54.840 -0.032 0.000 0.745 123 L CB -0.923 41.127 42.059 -0.015 0.000 0.898 123 L HN 0.223 nan 8.230 nan 0.000 0.433 124 A N -0.248 122.530 122.820 -0.070 0.000 1.927 124 A HA -0.216 4.106 4.320 0.003 0.000 0.220 124 A C 2.336 179.867 177.584 -0.089 0.000 1.185 124 A CA 2.023 54.013 52.037 -0.078 0.000 0.639 124 A CB -1.738 17.201 19.000 -0.102 0.000 0.820 124 A HN 0.571 nan 8.150 nan 0.000 0.451 125 G N -0.770 107.943 108.800 -0.144 0.000 2.408 125 G HA2 -0.064 3.897 3.960 0.003 0.000 0.217 125 G HA3 -0.064 3.897 3.960 0.003 0.000 0.217 125 G C 1.546 176.415 174.900 -0.053 0.000 1.150 125 G CA 0.937 45.950 45.100 -0.145 0.000 0.776 125 G HN 0.444 nan 8.290 nan 0.000 0.542 126 L N -0.365 120.846 121.223 -0.019 0.000 2.109 126 L HA -0.054 4.288 4.340 0.003 0.000 0.207 126 L C 3.130 180.102 176.870 0.171 0.000 1.086 126 L CA 1.003 55.904 54.840 0.101 0.000 0.760 126 L CB -0.356 41.762 42.059 0.098 0.000 0.910 126 L HN 0.241 nan 8.230 nan 0.000 0.437 127 Q N -0.142 119.697 119.800 0.064 0.000 1.993 127 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 127 Q C 1.950 177.969 176.000 0.032 0.000 0.984 127 Q CA 1.656 57.481 55.803 0.036 0.000 0.837 127 Q CB -0.125 28.614 28.738 0.002 0.000 0.902 127 Q HN 0.426 nan 8.270 nan 0.000 0.423 128 N N 0.182 118.890 118.700 0.013 0.000 2.443 128 N HA -0.095 4.647 4.740 0.003 0.000 0.184 128 N C 1.042 176.571 175.510 0.033 0.000 1.037 128 N CA 1.176 54.229 53.050 0.005 0.000 0.896 128 N CB -0.105 38.370 38.487 -0.020 0.000 0.959 128 N HN 0.240 nan 8.380 nan 0.000 0.442 129 A N -0.247 122.625 122.820 0.086 0.000 2.238 129 A HA 0.322 4.644 4.320 0.003 0.000 0.210 129 A C 1.540 179.245 177.584 0.202 0.000 1.179 129 A CA 0.399 52.524 52.037 0.146 0.000 0.827 129 A CB -0.106 18.988 19.000 0.157 0.000 0.856 129 A HN 0.207 nan 8.150 nan 0.000 0.488 130 G N -0.310 108.557 108.800 0.111 0.000 3.943 130 G HA2 0.529 4.491 3.960 0.003 0.000 0.275 130 G HA3 0.529 4.491 3.960 0.003 0.000 0.275 130 G C 0.155 175.016 174.900 -0.066 0.000 1.234 130 G CA 0.797 45.840 45.100 -0.096 0.000 1.522 130 G HN 0.802 nan 8.290 nan 0.000 0.636 131 R N 0.000 120.487 120.500 -0.022 0.000 2.786 131 R HA 0.000 4.342 4.340 0.003 0.000 0.208 131 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 131 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535