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 3mtq_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXKRH YIFASHGSFA NGLLNSVELI LGKQPDIHTL CAYVEEEVDL DATA SEQUENCE TQQVEALVAR FPAQDELIVI TDIFAGSVNN EFVRFLSRPH FHLLSGLNLP DATA SEQUENCE LIIDLLISAA EDNTEKLITE ALTNAKESIQ YCNQTIASA 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.579 175.510 0.115 0.000 1.280 -5 N CA 0.000 53.051 53.050 0.002 0.000 0.885 -5 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 -4 L N 1.707 122.919 121.223 -0.018 0.000 2.191 -4 L HA 0.077 4.461 4.340 0.075 0.000 0.212 -4 L C 0.062 176.990 176.870 0.097 0.000 1.103 -4 L CA 1.436 56.321 54.840 0.074 0.000 0.769 -4 L CB -1.180 40.958 42.059 0.130 0.000 0.908 -4 L HN 0.672 nan 8.230 nan 0.000 0.438 -3 Y N -2.642 117.693 120.300 0.059 0.000 2.534 -3 Y HA 0.642 5.237 4.550 0.075 0.000 0.345 -3 Y C -0.654 175.276 175.900 0.050 0.000 1.031 -3 Y CA -2.595 55.434 58.100 -0.119 0.000 1.022 -3 Y CB 0.964 39.379 38.460 -0.076 0.000 1.292 -3 Y HN -0.050 nan 8.280 nan 0.000 0.459 -2 F N -1.231 118.799 119.950 0.134 0.000 2.770 -2 F HA 0.443 5.014 4.527 0.074 0.000 0.313 -2 F C -1.249 174.596 175.800 0.075 0.000 1.154 -2 F CA -1.458 56.582 58.000 0.066 0.000 0.923 -2 F CB 1.572 40.567 39.000 -0.009 0.000 1.301 -2 F HN 0.726 nan 8.300 nan 0.000 0.449 -1 Q N 1.299 121.273 119.800 0.291 0.000 2.340 -1 Q HA 0.536 4.921 4.340 0.075 0.000 0.249 -1 Q C 0.382 176.538 176.000 0.260 0.000 0.957 -1 Q CA 0.811 56.724 55.803 0.183 0.000 0.882 -1 Q CB 1.165 29.981 28.738 0.130 0.000 1.235 -1 Q HN 1.576 nan 8.270 nan 0.000 0.439 3 R N 3.882 124.212 120.500 -0.283 0.000 2.387 3 R HA 0.400 4.784 4.340 0.075 0.000 0.314 3 R C -1.019 175.042 176.300 -0.397 0.000 0.958 3 R CA -0.570 55.355 56.100 -0.292 0.000 0.846 3 R CB 0.759 30.946 30.300 -0.189 0.000 1.147 3 R HN 0.631 nan 8.270 nan 0.000 0.447 4 H N 3.380 122.324 119.070 -0.210 0.000 2.569 4 H HA 0.260 4.860 4.556 0.074 0.000 0.357 4 H C -1.070 174.017 175.328 -0.402 0.000 1.153 4 H CA -0.496 55.444 56.048 -0.179 0.000 1.193 4 H CB 1.667 31.265 29.762 -0.274 0.000 1.602 4 H HN 0.517 nan 8.280 nan 0.000 0.523 5 Y N 0.965 121.264 120.300 -0.001 0.000 2.429 5 Y HA 0.395 4.990 4.550 0.074 0.000 0.342 5 Y C 0.126 175.963 175.900 -0.104 0.000 1.004 5 Y CA -0.611 57.437 58.100 -0.087 0.000 1.075 5 Y CB 1.741 40.139 38.460 -0.103 0.000 1.214 5 Y HN 0.380 nan 8.280 nan 0.000 0.455 6 I N 4.260 124.849 120.570 0.031 0.000 2.436 6 I HA 0.295 4.510 4.170 0.075 0.000 0.289 6 I C -1.339 174.871 176.117 0.154 0.000 1.010 6 I CA -0.701 60.606 61.300 0.012 0.000 1.098 6 I CB 1.073 39.029 38.000 -0.073 0.000 1.266 6 I HN 0.339 nan 8.210 nan 0.000 0.434 7 F N 4.932 124.851 119.950 -0.052 0.000 2.405 7 F HA 0.651 5.225 4.527 0.078 0.000 0.355 7 F C 0.529 176.254 175.800 -0.125 0.000 1.121 7 F CA -1.525 56.398 58.000 -0.129 0.000 1.112 7 F CB 1.324 40.235 39.000 -0.148 0.000 1.126 7 F HN 0.366 nan 8.300 nan 0.000 0.481 8 A N 2.786 125.612 122.820 0.010 0.000 2.319 8 A HA 0.763 5.128 4.320 0.075 0.000 0.310 8 A C -0.456 177.120 177.584 -0.012 0.000 1.152 8 A CA -0.433 51.613 52.037 0.015 0.000 0.783 8 A CB 1.088 20.098 19.000 0.016 0.000 1.184 8 A HN 0.760 nan 8.150 nan 0.000 0.474 9 S N 1.696 117.410 115.700 0.024 0.000 2.588 9 S HA 0.619 5.134 4.470 0.075 0.000 0.275 9 S C -0.844 173.833 174.600 0.128 0.000 1.130 9 S CA -0.768 57.484 58.200 0.087 0.000 0.855 9 S CB 0.450 63.678 63.200 0.047 0.000 1.116 9 S HN 0.675 nan 8.310 nan 0.000 0.472 10 H N 1.238 120.436 119.070 0.213 0.000 3.046 10 H HA 0.517 5.118 4.556 0.075 0.000 0.303 10 H C 1.423 176.897 175.328 0.243 0.000 1.002 10 H CA 1.992 58.203 56.048 0.271 0.000 1.460 10 H CB -0.229 29.704 29.762 0.285 0.000 1.493 10 H HN 1.326 nan 8.280 nan 0.000 0.559 11 G N 1.838 110.819 108.800 0.302 0.000 2.645 11 G HA2 -0.309 3.696 3.960 0.075 0.000 0.239 11 G HA3 -0.309 3.696 3.960 0.075 0.000 0.239 11 G C 0.992 176.018 174.900 0.210 0.000 1.331 11 G CA 0.016 45.259 45.100 0.238 0.000 0.890 11 G HN 0.889 nan 8.290 nan 0.000 0.572 12 S N -0.609 115.207 115.700 0.194 0.000 2.593 12 S HA 0.220 4.735 4.470 0.075 0.000 0.217 12 S C 1.841 176.589 174.600 0.247 0.000 0.966 12 S CA 1.162 59.468 58.200 0.176 0.000 0.914 12 S CB -0.001 63.278 63.200 0.131 0.000 0.776 12 S HN 1.449 nan 8.310 nan 0.000 0.523 13 F N 3.696 123.700 119.950 0.089 0.000 2.063 13 F HA -0.217 4.355 4.527 0.074 0.000 0.298 13 F C 2.390 178.243 175.800 0.088 0.000 1.105 13 F CA 1.020 59.065 58.000 0.076 0.000 1.215 13 F CB -1.380 37.667 39.000 0.078 0.000 0.972 13 F HN 0.344 nan 8.300 nan 0.000 0.483 14 A N 0.395 123.260 122.820 0.076 0.000 1.892 14 A HA -0.289 4.076 4.320 0.075 0.000 0.218 14 A C 2.045 179.739 177.584 0.183 0.000 1.188 14 A CA 2.187 54.232 52.037 0.014 0.000 0.631 14 A CB -1.167 17.865 19.000 0.053 0.000 0.822 14 A HN 0.554 nan 8.150 nan 0.000 0.447 15 N N -0.179 118.614 118.700 0.155 0.000 2.142 15 N HA -0.025 4.760 4.740 0.075 0.000 0.186 15 N C 1.799 177.397 175.510 0.145 0.000 1.023 15 N CA 1.390 54.519 53.050 0.131 0.000 0.852 15 N CB -0.545 38.000 38.487 0.096 0.000 0.998 15 N HN 0.454 nan 8.380 nan 0.000 0.424 16 G N 0.651 109.557 108.800 0.177 0.000 2.418 16 G HA2 -0.209 3.796 3.960 0.075 0.000 0.217 16 G HA3 -0.209 3.796 3.960 0.075 0.000 0.217 16 G C 1.448 176.455 174.900 0.178 0.000 1.158 16 G CA 0.563 45.762 45.100 0.165 0.000 0.771 16 G HN 0.227 nan 8.290 nan 0.000 0.545 17 L N 0.164 121.531 121.223 0.240 0.000 2.046 17 L HA 0.089 4.473 4.340 0.075 0.000 0.208 17 L C 2.530 179.526 176.870 0.210 0.000 1.077 17 L CA 1.469 56.424 54.840 0.191 0.000 0.747 17 L CB -0.626 41.473 42.059 0.067 0.000 0.896 17 L HN 0.192 nan 8.230 nan 0.000 0.432 18 L N 0.006 121.406 121.223 0.295 0.000 2.079 18 L HA -0.263 4.122 4.340 0.075 0.000 0.210 18 L C 2.282 179.217 176.870 0.108 0.000 1.081 18 L CA 2.025 57.001 54.840 0.226 0.000 0.752 18 L CB -1.128 40.986 42.059 0.091 0.000 0.896 18 L HN 0.564 nan 8.230 nan 0.000 0.433 19 N N -1.331 117.427 118.700 0.095 0.000 2.069 19 N HA -0.217 4.568 4.740 0.075 0.000 0.191 19 N C 1.774 177.317 175.510 0.054 0.000 1.031 19 N CA 1.579 54.665 53.050 0.061 0.000 0.852 19 N CB 0.047 38.571 38.487 0.061 0.000 1.018 19 N HN 0.437 nan 8.380 nan 0.000 0.423 20 S N 0.277 116.018 115.700 0.068 0.000 2.359 20 S HA -0.108 4.406 4.470 0.075 0.000 0.224 20 S C 2.126 176.750 174.600 0.040 0.000 1.035 20 S CA 1.159 59.389 58.200 0.050 0.000 1.018 20 S CB -0.370 62.863 63.200 0.055 0.000 0.876 20 S HN 0.203 nan 8.310 nan 0.000 0.448 21 V N 1.862 121.810 119.914 0.057 0.000 2.343 21 V HA -0.188 3.976 4.120 0.075 0.000 0.247 21 V C 2.295 178.400 176.094 0.017 0.000 1.051 21 V CA 1.738 64.063 62.300 0.043 0.000 1.036 21 V CB -0.641 31.234 31.823 0.088 0.000 0.654 21 V HN 0.507 nan 8.190 nan 0.000 0.451 22 E N -0.216 119.995 120.200 0.017 0.000 2.216 22 E HA -0.074 4.321 4.350 0.075 0.000 0.192 22 E C 2.197 178.797 176.600 0.000 0.000 0.988 22 E CA 0.704 57.103 56.400 -0.001 0.000 0.834 22 E CB -0.102 29.595 29.700 -0.006 0.000 0.772 22 E HN 0.516 nan 8.360 nan 0.000 0.479 23 L N 0.491 121.719 121.223 0.008 0.000 2.201 23 L HA -0.148 4.237 4.340 0.075 0.000 0.212 23 L C 2.166 179.037 176.870 0.002 0.000 1.105 23 L CA 0.884 55.727 54.840 0.006 0.000 0.775 23 L CB -0.162 41.904 42.059 0.011 0.000 0.913 23 L HN 0.153 nan 8.230 nan 0.000 0.440 24 I N -1.198 119.373 120.570 0.002 0.000 2.556 24 I HA -0.138 4.076 4.170 0.075 0.000 0.251 24 I C 1.616 177.728 176.117 -0.008 0.000 1.105 24 I CA 0.886 62.185 61.300 -0.003 0.000 1.436 24 I CB 0.227 38.226 38.000 -0.002 0.000 1.139 24 I HN 0.087 nan 8.210 nan 0.000 0.438 25 L N 0.275 121.491 121.223 -0.012 0.000 2.808 25 L HA 0.429 4.814 4.340 0.075 0.000 0.246 25 L C 0.679 177.537 176.870 -0.021 0.000 1.153 25 L CA -0.240 54.589 54.840 -0.019 0.000 0.956 25 L CB -0.001 42.043 42.059 -0.025 0.000 1.270 25 L HN 0.371 nan 8.230 nan 0.000 0.528 26 G N 1.054 109.843 108.800 -0.018 0.000 2.829 26 G HA2 -0.246 3.759 3.960 0.075 0.000 0.628 26 G HA3 -0.246 3.759 3.960 0.075 0.000 0.628 26 G C -0.403 174.480 174.900 -0.028 0.000 1.412 26 G CA -0.787 44.300 45.100 -0.021 0.000 0.864 26 G HN 0.159 nan 8.290 nan 0.000 0.544 27 K N 0.593 120.975 120.400 -0.030 0.000 2.527 27 K HA 0.191 4.556 4.320 0.075 0.000 0.278 27 K C 0.365 176.931 176.600 -0.056 0.000 0.981 27 K CA 0.661 56.923 56.287 -0.041 0.000 1.009 27 K CB 0.248 32.726 32.500 -0.037 0.000 0.895 27 K HN 0.411 nan 8.250 nan 0.000 0.493 28 Q N 3.943 123.695 119.800 -0.080 0.000 2.571 28 Q HA 0.139 4.524 4.340 0.075 0.000 0.243 28 Q C -1.917 174.000 176.000 -0.138 0.000 1.055 28 Q CA -1.793 53.945 55.803 -0.107 0.000 0.815 28 Q CB 1.230 29.886 28.738 -0.137 0.000 1.151 28 Q HN 0.469 nan 8.270 nan 0.000 0.519 29 P HA -0.104 nan 4.420 nan 0.000 0.220 29 P C 0.095 177.312 177.300 -0.138 0.000 1.148 29 P CA 1.053 64.092 63.100 -0.102 0.000 0.803 29 P CB 0.558 32.228 31.700 -0.049 0.000 0.782 30 D N -0.511 119.830 120.400 -0.098 0.000 2.368 30 D HA 0.186 4.871 4.640 0.075 0.000 0.218 30 D C 0.624 176.873 176.300 -0.084 0.000 1.112 30 D CA 0.045 54.041 54.000 -0.006 0.000 0.834 30 D CB 0.492 41.339 40.800 0.078 0.000 0.953 30 D HN 0.292 nan 8.370 nan 0.000 0.505 31 I N 1.574 121.952 120.570 -0.321 0.000 2.321 31 I HA 0.142 4.357 4.170 0.075 0.000 0.291 31 I C 0.236 175.997 176.117 -0.593 0.000 0.998 31 I CA -0.475 60.571 61.300 -0.424 0.000 1.227 31 I CB 1.104 38.731 38.000 -0.620 0.000 1.368 31 I HN -0.152 nan 8.210 nan 0.000 0.466 32 H N 3.716 122.694 119.070 -0.154 0.000 2.529 32 H HA 0.475 5.075 4.556 0.074 0.000 0.348 32 H C -0.301 174.965 175.328 -0.104 0.000 1.152 32 H CA -0.607 55.408 56.048 -0.057 0.000 1.202 32 H CB 2.272 32.096 29.762 0.104 0.000 1.562 32 H HN 0.520 nan 8.280 nan 0.000 0.515 33 T N 0.188 114.775 114.554 0.055 0.000 2.856 33 T HA 0.519 4.914 4.350 0.075 0.000 0.283 33 T C -0.312 174.448 174.700 0.099 0.000 1.008 33 T CA -0.990 61.145 62.100 0.057 0.000 0.997 33 T CB 1.473 70.367 68.868 0.043 0.000 0.992 33 T HN 0.368 nan 8.240 nan 0.000 0.454 34 L N 2.702 123.991 121.223 0.110 0.000 2.319 34 L HA 0.646 5.031 4.340 0.075 0.000 0.281 34 L C -1.147 175.765 176.870 0.071 0.000 1.005 34 L CA -0.608 54.295 54.840 0.104 0.000 0.828 34 L CB 0.639 42.800 42.059 0.169 0.000 1.227 34 L HN 0.924 nan 8.230 nan 0.000 0.415 35 C N 5.338 124.666 119.300 0.047 0.000 2.264 35 C HA 0.733 5.238 4.460 0.075 0.000 0.322 35 C C 0.845 175.825 174.990 -0.016 0.000 1.210 35 C CA -0.915 58.129 59.018 0.043 0.000 1.539 35 C CB 0.131 27.915 27.740 0.072 0.000 2.167 35 C HN 0.874 nan 8.230 nan 0.000 0.463 36 A N 2.824 125.589 122.820 -0.092 0.000 2.340 36 A HA 0.614 4.978 4.320 0.075 0.000 0.268 36 A C -0.067 177.388 177.584 -0.214 0.000 1.100 36 A CA -0.018 51.810 52.037 -0.349 0.000 0.803 36 A CB -0.115 18.473 19.000 -0.687 0.000 1.043 36 A HN 1.065 nan 8.150 nan 0.000 0.488 37 Y N -0.538 119.785 120.300 0.039 0.000 4.177 37 Y HA -0.252 4.342 4.550 0.074 0.000 0.227 37 Y C 1.391 177.327 175.900 0.059 0.000 1.154 37 Y CA 0.730 58.861 58.100 0.053 0.000 1.887 37 Y CB -2.585 35.921 38.460 0.077 0.000 1.594 37 Y HN 0.912 nan 8.280 nan 0.000 0.668 38 V N -3.177 116.814 119.914 0.128 0.000 3.052 38 V HA 0.170 4.334 4.120 0.075 0.000 0.254 38 V C 0.719 176.864 176.094 0.084 0.000 1.100 38 V CA 1.202 63.565 62.300 0.105 0.000 1.112 38 V CB 0.539 32.409 31.823 0.078 0.000 0.738 38 V HN 0.358 nan 8.190 nan 0.000 0.469 39 E N 0.088 120.334 120.200 0.077 0.000 2.244 39 E HA 0.526 4.921 4.350 0.075 0.000 0.260 39 E C 1.025 177.668 176.600 0.072 0.000 0.884 39 E CA 0.377 56.813 56.400 0.060 0.000 0.777 39 E CB 1.896 31.619 29.700 0.037 0.000 1.197 39 E HN 0.323 nan 8.360 nan 0.000 0.416 40 E N 2.629 122.870 120.200 0.069 0.000 2.130 40 E HA -0.287 4.107 4.350 0.075 0.000 0.196 40 E C 1.810 178.444 176.600 0.056 0.000 0.998 40 E CA 2.162 58.603 56.400 0.068 0.000 0.806 40 E CB -0.902 28.828 29.700 0.051 0.000 0.738 40 E HN 0.667 nan 8.360 nan 0.000 0.459 41 E N 0.003 120.228 120.200 0.041 0.000 2.012 41 E HA 0.053 4.448 4.350 0.075 0.000 0.197 41 E C 1.735 178.351 176.600 0.026 0.000 1.007 41 E CA 1.116 57.534 56.400 0.029 0.000 0.816 41 E CB -1.105 28.608 29.700 0.021 0.000 0.762 41 E HN 0.784 nan 8.360 nan 0.000 0.451 42 V N 2.617 122.543 119.914 0.020 0.000 2.614 42 V HA 0.316 4.481 4.120 0.075 0.000 0.291 42 V C -0.459 175.639 176.094 0.006 0.000 1.049 42 V CA 0.026 62.330 62.300 0.006 0.000 1.038 42 V CB 1.248 33.067 31.823 -0.006 0.000 0.980 42 V HN 0.684 nan 8.190 nan 0.000 0.481 43 D N 4.964 125.363 120.400 -0.000 0.000 2.277 43 D HA 0.096 4.780 4.640 0.075 0.000 0.250 43 D C 0.623 176.901 176.300 -0.037 0.000 1.032 43 D CA -0.639 53.361 54.000 0.001 0.000 0.947 43 D CB 1.956 42.760 40.800 0.007 0.000 1.159 43 D HN 0.374 nan 8.370 nan 0.000 0.460 44 L N 1.571 122.764 121.223 -0.050 0.000 2.068 44 L HA -0.070 4.314 4.340 0.075 0.000 0.204 44 L C 2.305 179.117 176.870 -0.097 0.000 1.076 44 L CA 1.808 56.581 54.840 -0.112 0.000 0.753 44 L CB -1.084 40.896 42.059 -0.133 0.000 0.910 44 L HN 0.602 nan 8.230 nan 0.000 0.439 45 T N -0.909 113.605 114.554 -0.067 0.000 2.699 45 T HA -0.291 4.104 4.350 0.075 0.000 0.268 45 T C 1.839 176.508 174.700 -0.051 0.000 1.036 45 T CA 1.982 64.042 62.100 -0.066 0.000 1.147 45 T CB -0.480 68.357 68.868 -0.052 0.000 0.862 45 T HN 0.585 nan 8.240 nan 0.000 0.446 46 Q N 1.156 120.932 119.800 -0.040 0.000 2.079 46 Q HA -0.100 4.284 4.340 0.075 0.000 0.200 46 Q C 2.285 178.265 176.000 -0.034 0.000 0.974 46 Q CA 1.806 57.592 55.803 -0.028 0.000 0.840 46 Q CB -0.887 27.837 28.738 -0.022 0.000 0.898 46 Q HN 0.795 nan 8.270 nan 0.000 0.430 47 Q N -0.216 119.555 119.800 -0.048 0.000 2.045 47 Q HA -0.169 4.216 4.340 0.075 0.000 0.206 47 Q C 2.222 178.188 176.000 -0.058 0.000 0.991 47 Q CA 2.638 58.411 55.803 -0.050 0.000 0.851 47 Q CB -0.363 28.335 28.738 -0.067 0.000 0.911 47 Q HN 0.536 nan 8.270 nan 0.000 0.418 48 V N 1.679 121.529 119.914 -0.107 0.000 2.261 48 V HA -0.294 3.871 4.120 0.075 0.000 0.246 48 V C 2.312 178.341 176.094 -0.109 0.000 1.047 48 V CA 2.360 64.543 62.300 -0.195 0.000 1.015 48 V CB -0.961 30.605 31.823 -0.428 0.000 0.642 48 V HN 0.633 nan 8.190 nan 0.000 0.446 49 E N 1.235 121.446 120.200 0.019 0.000 2.150 49 E HA -0.173 4.221 4.350 0.075 0.000 0.193 49 E C 2.091 178.717 176.600 0.044 0.000 0.985 49 E CA 1.425 57.914 56.400 0.148 0.000 0.814 49 E CB -0.402 29.391 29.700 0.155 0.000 0.752 49 E HN 0.505 nan 8.360 nan 0.000 0.466 50 A N 1.579 124.399 122.820 0.001 0.000 1.898 50 A HA -0.089 4.276 4.320 0.075 0.000 0.216 50 A C 2.225 179.784 177.584 -0.042 0.000 1.181 50 A CA 1.217 53.242 52.037 -0.021 0.000 0.620 50 A CB -0.613 18.371 19.000 -0.027 0.000 0.819 50 A HN 0.323 nan 8.150 nan 0.000 0.442 51 L N 0.093 121.299 121.223 -0.027 0.000 2.017 51 L HA -0.116 4.268 4.340 0.075 0.000 0.208 51 L C 2.362 179.263 176.870 0.052 0.000 1.073 51 L CA 2.096 56.935 54.840 -0.002 0.000 0.745 51 L CB -0.575 41.530 42.059 0.078 0.000 0.894 51 L HN 0.152 nan 8.230 nan 0.000 0.432 52 V N 0.181 120.110 119.914 0.026 0.000 2.358 52 V HA -0.236 3.928 4.120 0.075 0.000 0.246 52 V C 2.799 178.949 176.094 0.094 0.000 1.047 52 V CA 1.454 63.786 62.300 0.054 0.000 1.035 52 V CB -1.467 30.066 31.823 -0.483 0.000 0.658 52 V HN 0.605 nan 8.190 nan 0.000 0.452 53 A N -0.109 122.719 122.820 0.014 0.000 2.076 53 A HA -0.243 4.122 4.320 0.075 0.000 0.220 53 A C 2.339 179.885 177.584 -0.064 0.000 1.160 53 A CA 1.658 53.702 52.037 0.011 0.000 0.653 53 A CB -0.561 18.445 19.000 0.010 0.000 0.801 53 A HN 0.532 nan 8.150 nan 0.000 0.455 54 R N -1.815 118.570 120.500 -0.191 0.000 2.189 54 R HA 0.006 4.391 4.340 0.075 0.000 0.223 54 R C -0.551 175.440 176.300 -0.516 0.000 1.092 54 R CA 0.393 56.245 56.100 -0.413 0.000 0.989 54 R CB -0.139 29.746 30.300 -0.692 0.000 0.876 54 R HN 0.524 nan 8.270 nan 0.000 0.457 55 F N 1.359 121.218 119.950 -0.151 0.000 2.410 55 F HA 0.295 4.867 4.527 0.076 0.000 0.349 55 F C -1.822 173.955 175.800 -0.039 0.000 1.117 55 F CA -2.940 54.955 58.000 -0.176 0.000 1.104 55 F CB 0.775 39.638 39.000 -0.228 0.000 1.122 55 F HN -0.270 nan 8.300 nan 0.000 0.483 56 P HA 0.058 nan 4.420 nan 0.000 0.268 56 P C 0.171 177.589 177.300 0.198 0.000 1.205 56 P CA 0.100 63.290 63.100 0.150 0.000 0.771 56 P CB 1.031 32.824 31.700 0.156 0.000 0.858 57 A N 2.629 125.549 122.820 0.166 0.000 2.024 57 A HA -0.240 4.124 4.320 0.075 0.000 0.220 57 A C 2.059 179.833 177.584 0.317 0.000 1.164 57 A CA 1.625 53.781 52.037 0.197 0.000 0.643 57 A CB -0.947 18.124 19.000 0.119 0.000 0.806 57 A HN 0.532 nan 8.150 nan 0.000 0.451 58 Q N 0.543 120.486 119.800 0.237 0.000 2.297 58 Q HA -0.040 4.345 4.340 0.075 0.000 0.204 58 Q C -0.458 175.591 176.000 0.082 0.000 0.962 58 Q CA 0.734 56.656 55.803 0.199 0.000 0.879 58 Q CB -0.088 28.689 28.738 0.065 0.000 0.947 58 Q HN 0.580 nan 8.270 nan 0.000 0.462 59 D N 0.826 121.339 120.400 0.189 0.000 2.283 59 D HA 0.120 4.805 4.640 0.075 0.000 0.248 59 D C -0.509 175.889 176.300 0.163 0.000 1.072 59 D CA -0.143 53.972 54.000 0.193 0.000 0.929 59 D CB 0.686 41.748 40.800 0.436 0.000 1.182 59 D HN 0.147 nan 8.370 nan 0.000 0.433 60 E N 0.412 120.651 120.200 0.065 0.000 2.259 60 E HA 0.313 4.707 4.350 0.075 0.000 0.281 60 E C -0.659 175.945 176.600 0.008 0.000 1.027 60 E CA -0.735 55.700 56.400 0.059 0.000 0.838 60 E CB 1.511 31.189 29.700 -0.037 0.000 1.066 60 E HN 0.067 nan 8.360 nan 0.000 0.401 61 L N 4.876 126.081 121.223 -0.029 0.000 2.319 61 L HA 0.402 4.787 4.340 0.075 0.000 0.281 61 L C -1.116 175.538 176.870 -0.360 0.000 1.005 61 L CA -0.381 54.310 54.840 -0.248 0.000 0.828 61 L CB 0.988 42.925 42.059 -0.203 0.000 1.227 61 L HN 0.476 nan 8.230 nan 0.000 0.415 62 I N 6.146 126.423 120.570 -0.489 0.000 2.330 62 I HA 0.350 4.565 4.170 0.075 0.000 0.286 62 I C -0.564 175.348 176.117 -0.341 0.000 1.025 62 I CA -0.760 60.265 61.300 -0.459 0.000 1.197 62 I CB 1.490 39.119 38.000 -0.618 0.000 1.358 62 I HN 0.206 nan 8.210 nan 0.000 0.467 63 V N 7.681 127.348 119.914 -0.412 0.000 2.407 63 V HA 0.440 4.604 4.120 0.075 0.000 0.278 63 V C 0.117 176.074 176.094 -0.229 0.000 1.037 63 V CA -0.389 61.685 62.300 -0.375 0.000 0.900 63 V CB 1.546 32.984 31.823 -0.642 0.000 0.983 63 V HN 0.475 nan 8.190 nan 0.000 0.459 64 I N 4.643 125.145 120.570 -0.113 0.000 2.410 64 I HA 0.452 4.667 4.170 0.075 0.000 0.286 64 I C 0.397 176.425 176.117 -0.150 0.000 1.009 64 I CA -0.329 60.915 61.300 -0.093 0.000 1.111 64 I CB 2.006 39.969 38.000 -0.061 0.000 1.262 64 I HN 0.697 nan 8.210 nan 0.000 0.443 65 T N -0.531 113.950 114.554 -0.122 0.000 2.944 65 T HA 0.239 4.634 4.350 0.075 0.000 0.284 65 T C 0.877 175.557 174.700 -0.034 0.000 1.010 65 T CA -0.685 61.368 62.100 -0.077 0.000 1.025 65 T CB 1.820 70.695 68.868 0.012 0.000 1.079 65 T HN 0.634 nan 8.240 nan 0.000 0.516 66 D N 0.635 121.047 120.400 0.019 0.000 2.097 66 D HA -0.015 4.669 4.640 0.075 0.000 0.195 66 D C 0.718 177.152 176.300 0.223 0.000 0.989 66 D CA 0.898 54.990 54.000 0.153 0.000 0.827 66 D CB -0.032 40.989 40.800 0.368 0.000 0.966 66 D HN 0.654 nan 8.370 nan 0.000 0.456 67 I N -1.633 119.072 120.570 0.225 0.000 2.722 67 I HA 0.276 4.490 4.170 0.075 0.000 0.292 67 I C -1.455 174.797 176.117 0.226 0.000 1.267 67 I CA -1.296 60.136 61.300 0.220 0.000 1.036 67 I CB 1.936 40.049 38.000 0.188 0.000 1.281 67 I HN -0.158 nan 8.210 nan 0.000 0.423 68 F N 8.038 128.050 119.950 0.104 0.000 2.572 68 F HA 0.433 5.006 4.527 0.077 0.000 0.370 68 F C 1.164 177.026 175.800 0.103 0.000 1.103 68 F CA 1.480 59.539 58.000 0.099 0.000 1.286 68 F CB 1.024 40.067 39.000 0.073 0.000 1.105 68 F HN 0.788 nan 8.300 nan 0.000 0.583 69 A N 2.955 125.420 122.820 -0.591 0.000 3.737 69 A HA -0.174 4.190 4.320 0.075 0.000 0.260 69 A C 1.029 178.572 177.584 -0.067 0.000 1.021 69 A CA 0.887 52.725 52.037 -0.332 0.000 1.356 69 A CB -2.673 16.273 19.000 -0.090 0.000 1.043 69 A HN 1.602 nan 8.150 nan 0.000 0.877 70 G N -1.083 107.742 108.800 0.041 0.000 2.636 70 G HA2 0.439 4.444 3.960 0.075 0.000 0.246 70 G HA3 0.439 4.444 3.960 0.075 0.000 0.246 70 G C 1.001 176.012 174.900 0.185 0.000 1.216 70 G CA 0.679 45.895 45.100 0.193 0.000 0.854 70 G HN 0.766 nan 8.290 nan 0.000 0.572 71 S N -0.514 115.348 115.700 0.270 0.000 2.402 71 S HA -0.132 4.383 4.470 0.075 0.000 0.229 71 S C 2.618 177.270 174.600 0.086 0.000 1.021 71 S CA 0.971 59.269 58.200 0.164 0.000 0.974 71 S CB -0.136 63.202 63.200 0.231 0.000 0.800 71 S HN 0.366 nan 8.310 nan 0.000 0.484 72 V N 2.256 122.183 119.914 0.022 0.000 2.307 72 V HA -0.171 3.994 4.120 0.075 0.000 0.245 72 V C 2.235 178.481 176.094 0.253 0.000 1.045 72 V CA 1.933 64.267 62.300 0.057 0.000 1.024 72 V CB -0.881 30.923 31.823 -0.031 0.000 0.651 72 V HN 0.451 nan 8.190 nan 0.000 0.449 73 N N 0.807 119.633 118.700 0.209 0.000 2.104 73 N HA -0.187 4.598 4.740 0.075 0.000 0.190 73 N C 1.645 177.271 175.510 0.194 0.000 1.024 73 N CA 1.672 54.852 53.050 0.217 0.000 0.853 73 N CB -0.262 38.277 38.487 0.087 0.000 1.008 73 N HN 0.434 nan 8.380 nan 0.000 0.424 74 N N 0.868 119.615 118.700 0.078 0.000 2.061 74 N HA -0.157 4.628 4.740 0.075 0.000 0.193 74 N C 1.209 176.751 175.510 0.054 0.000 1.030 74 N CA 0.979 54.047 53.050 0.028 0.000 0.856 74 N CB -0.441 38.046 38.487 -0.000 0.000 1.023 74 N HN 0.405 nan 8.380 nan 0.000 0.424 75 E N -0.354 119.871 120.200 0.042 0.000 2.265 75 E HA -0.078 4.316 4.350 0.075 0.000 0.196 75 E C 1.324 177.899 176.600 -0.041 0.000 0.996 75 E CA 0.530 56.895 56.400 -0.058 0.000 0.832 75 E CB -0.209 29.392 29.700 -0.164 0.000 0.756 75 E HN 0.439 nan 8.360 nan 0.000 0.491 76 F N -0.550 119.529 119.950 0.215 0.000 2.698 76 F HA -0.010 4.562 4.527 0.075 0.000 0.295 76 F C 2.171 178.176 175.800 0.341 0.000 1.124 76 F CA 0.013 58.255 58.000 0.404 0.000 1.426 76 F CB -0.013 39.203 39.000 0.359 0.000 1.120 76 F HN -0.184 nan 8.300 nan 0.000 0.583 77 V N 1.426 121.530 119.914 0.316 0.000 2.546 77 V HA -0.330 3.835 4.120 0.075 0.000 0.254 77 V C 2.361 178.482 176.094 0.044 0.000 1.076 77 V CA 2.246 64.660 62.300 0.190 0.000 1.087 77 V CB -0.833 31.051 31.823 0.102 0.000 0.674 77 V HN 0.374 nan 8.190 nan 0.000 0.470 78 R N -0.194 120.237 120.500 -0.114 0.000 2.148 78 R HA -0.080 4.304 4.340 0.075 0.000 0.227 78 R C 1.824 177.824 176.300 -0.500 0.000 1.103 78 R CA 1.670 57.560 56.100 -0.351 0.000 0.983 78 R CB -0.694 29.280 30.300 -0.543 0.000 0.874 78 R HN 0.427 nan 8.270 nan 0.000 0.451 79 F N 1.336 121.101 119.950 -0.307 0.000 2.811 79 F HA 0.226 4.797 4.527 0.074 0.000 0.301 79 F C 1.364 176.716 175.800 -0.747 0.000 1.151 79 F CA 0.082 57.670 58.000 -0.687 0.000 1.412 79 F CB -0.057 38.202 39.000 -1.235 0.000 1.113 79 F HN -0.104 nan 8.300 nan 0.000 0.579 80 L N -0.216 120.918 121.223 -0.149 0.000 2.549 80 L HA -0.169 4.215 4.340 0.075 0.000 0.230 80 L C 2.227 179.085 176.870 -0.020 0.000 1.162 80 L CA 1.065 55.933 54.840 0.047 0.000 0.834 80 L CB -0.796 41.335 42.059 0.119 0.000 0.947 80 L HN 0.228 nan 8.230 nan 0.000 0.452 81 S N -1.137 114.506 115.700 -0.095 0.000 2.562 81 S HA -0.051 4.463 4.470 0.075 0.000 0.221 81 S C 1.098 175.662 174.600 -0.061 0.000 0.975 81 S CA -0.258 57.897 58.200 -0.074 0.000 0.918 81 S CB -0.137 63.006 63.200 -0.095 0.000 0.772 81 S HN 0.368 nan 8.310 nan 0.000 0.531 82 R N 3.257 123.717 120.500 -0.066 0.000 2.543 82 R HA 0.284 4.669 4.340 0.075 0.000 0.277 82 R C -2.514 173.791 176.300 0.008 0.000 1.074 82 R CA -1.663 54.433 56.100 -0.006 0.000 1.076 82 R CB 0.333 30.648 30.300 0.024 0.000 0.993 82 R HN 0.162 nan 8.270 nan 0.000 0.459 83 P HA 0.062 nan 4.420 nan 0.000 0.274 83 P C -1.084 176.158 177.300 -0.097 0.000 1.231 83 P CA 0.135 63.112 63.100 -0.205 0.000 0.790 83 P CB 0.372 31.830 31.700 -0.403 0.000 0.951 84 H N -2.675 116.431 119.070 0.060 0.000 2.958 84 H HA -0.216 4.385 4.556 0.074 0.000 0.274 84 H C -0.326 175.038 175.328 0.060 0.000 1.184 84 H CA 0.111 56.209 56.048 0.083 0.000 1.143 84 H CB -2.386 27.448 29.762 0.121 0.000 1.297 84 H HN 0.351 nan 8.280 nan 0.000 0.356 85 F N 2.413 122.280 119.950 -0.139 0.000 2.420 85 F HA 0.460 5.032 4.527 0.075 0.000 0.342 85 F C 0.128 175.676 175.800 -0.421 0.000 1.113 85 F CA -0.574 57.342 58.000 -0.139 0.000 1.059 85 F CB 0.766 39.753 39.000 -0.022 0.000 1.128 85 F HN 0.082 nan 8.300 nan 0.000 0.475 86 H N 6.983 125.667 119.070 -0.644 0.000 2.689 86 H HA 0.412 5.013 4.556 0.074 0.000 0.346 86 H C -1.571 173.399 175.328 -0.597 0.000 1.037 86 H CA -0.848 54.957 56.048 -0.406 0.000 1.234 86 H CB 2.314 31.931 29.762 -0.241 0.000 1.572 86 H HN 0.575 nan 8.280 nan 0.000 0.524 87 L N 4.543 125.664 121.223 -0.171 0.000 2.316 87 L HA 0.341 4.726 4.340 0.075 0.000 0.280 87 L C -1.587 175.296 176.870 0.022 0.000 1.006 87 L CA -0.545 54.246 54.840 -0.082 0.000 0.836 87 L CB 0.780 42.946 42.059 0.178 0.000 1.221 87 L HN 0.342 nan 8.230 nan 0.000 0.418 88 L N 3.628 124.844 121.223 -0.012 0.000 2.325 88 L HA 0.649 5.034 4.340 0.075 0.000 0.278 88 L C 0.098 176.996 176.870 0.047 0.000 1.023 88 L CA 0.013 54.870 54.840 0.028 0.000 0.811 88 L CB 2.011 44.075 42.059 0.007 0.000 1.249 88 L HN 0.556 nan 8.230 nan 0.000 0.431 89 S N 1.040 116.801 115.700 0.101 0.000 2.449 89 S HA 0.765 5.279 4.470 0.075 0.000 0.310 89 S C 0.345 175.006 174.600 0.102 0.000 1.096 89 S CA -0.227 58.062 58.200 0.148 0.000 1.095 89 S CB 1.511 64.913 63.200 0.337 0.000 1.007 89 S HN 1.011 nan 8.310 nan 0.000 0.474 90 G N 2.546 111.395 108.800 0.083 0.000 2.629 90 G HA2 -0.143 3.862 3.960 0.075 0.000 0.154 90 G HA3 -0.143 3.862 3.960 0.075 0.000 0.154 90 G C -0.320 174.596 174.900 0.027 0.000 1.077 90 G CA -1.010 44.136 45.100 0.076 0.000 0.831 90 G HN 0.638 nan 8.290 nan 0.000 0.495 91 L N 0.614 121.816 121.223 -0.035 0.000 2.628 91 L HA 0.171 4.556 4.340 0.075 0.000 0.292 91 L C 0.821 177.701 176.870 0.018 0.000 1.250 91 L CA 1.462 56.208 54.840 -0.157 0.000 0.892 91 L CB 0.224 42.000 42.059 -0.472 0.000 1.138 91 L HN 0.884 nan 8.230 nan 0.000 0.502 92 N N 1.195 119.853 118.700 -0.071 0.000 3.043 92 N HA 0.172 4.957 4.740 0.075 0.000 0.243 92 N C -0.137 175.333 175.510 -0.068 0.000 1.347 92 N CA -0.889 52.162 53.050 0.002 0.000 0.896 92 N CB 0.601 39.098 38.487 0.016 0.000 1.501 92 N HN 0.197 nan 8.380 nan 0.000 0.504 93 L N 0.627 121.834 121.223 -0.027 0.000 2.027 93 L HA 0.287 4.672 4.340 0.075 0.000 0.206 93 L C -1.058 175.787 176.870 -0.043 0.000 1.074 93 L CA 1.712 56.529 54.840 -0.038 0.000 0.745 93 L CB -1.446 40.610 42.059 -0.006 0.000 0.898 93 L HN 0.692 nan 8.230 nan 0.000 0.433 94 P HA -0.193 nan 4.420 nan 0.000 0.215 94 P C 2.067 179.343 177.300 -0.041 0.000 1.153 94 P CA 1.276 64.359 63.100 -0.028 0.000 0.853 94 P CB -0.175 31.515 31.700 -0.017 0.000 0.788 95 L N -0.398 120.795 121.223 -0.051 0.000 1.990 95 L HA -0.179 4.206 4.340 0.075 0.000 0.213 95 L C 2.201 179.023 176.870 -0.079 0.000 1.072 95 L CA 2.081 56.886 54.840 -0.059 0.000 0.755 95 L CB -1.343 40.677 42.059 -0.065 0.000 0.889 95 L HN -0.184 nan 8.230 nan 0.000 0.432 96 I N -0.245 120.255 120.570 -0.117 0.000 2.226 96 I HA -0.297 3.918 4.170 0.075 0.000 0.245 96 I C 2.668 178.725 176.117 -0.100 0.000 1.100 96 I CA 1.543 62.765 61.300 -0.130 0.000 1.374 96 I CB -1.196 36.722 38.000 -0.137 0.000 1.057 96 I HN 0.321 nan 8.210 nan 0.000 0.413 97 I N 0.813 121.343 120.570 -0.066 0.000 2.226 97 I HA -0.293 3.921 4.170 0.075 0.000 0.245 97 I C 2.112 178.200 176.117 -0.048 0.000 1.100 97 I CA 1.406 62.676 61.300 -0.050 0.000 1.374 97 I CB -0.459 37.522 38.000 -0.033 0.000 1.057 97 I HN 0.174 nan 8.210 nan 0.000 0.413 98 D N 0.928 121.303 120.400 -0.043 0.000 2.117 98 D HA -0.119 4.565 4.640 0.075 0.000 0.198 98 D C 2.344 178.625 176.300 -0.031 0.000 0.982 98 D CA 1.118 55.099 54.000 -0.031 0.000 0.828 98 D CB -0.310 40.475 40.800 -0.024 0.000 0.967 98 D HN 0.264 nan 8.370 nan 0.000 0.464 99 L N 0.125 121.322 121.223 -0.043 0.000 2.012 99 L HA -0.163 4.222 4.340 0.075 0.000 0.210 99 L C 2.492 179.337 176.870 -0.041 0.000 1.073 99 L CA 0.845 55.669 54.840 -0.028 0.000 0.748 99 L CB -0.342 41.689 42.059 -0.047 0.000 0.891 99 L HN 0.064 nan 8.230 nan 0.000 0.431 100 L N -0.782 120.385 121.223 -0.093 0.000 2.072 100 L HA -0.202 4.182 4.340 0.075 0.000 0.205 100 L C 2.492 179.339 176.870 -0.038 0.000 1.079 100 L CA 1.096 55.888 54.840 -0.080 0.000 0.752 100 L CB -0.378 41.617 42.059 -0.106 0.000 0.906 100 L HN 0.199 nan 8.230 nan 0.000 0.436 101 I N -0.320 120.229 120.570 -0.034 0.000 2.113 101 I HA -0.322 3.893 4.170 0.075 0.000 0.242 101 I C 1.735 177.843 176.117 -0.014 0.000 1.064 101 I CA 1.442 62.729 61.300 -0.022 0.000 1.320 101 I CB -0.209 37.779 38.000 -0.020 0.000 1.028 101 I HN 0.151 nan 8.210 nan 0.000 0.406 102 S N 0.875 116.568 115.700 -0.011 0.000 2.763 102 S HA 0.261 4.776 4.470 0.075 0.000 0.237 102 S C 1.525 176.127 174.600 0.003 0.000 0.966 102 S CA 0.371 58.568 58.200 -0.005 0.000 1.017 102 S CB 0.116 63.313 63.200 -0.005 0.000 0.780 102 S HN 0.437 nan 8.310 nan 0.000 0.476 103 A N 1.143 123.965 122.820 0.005 0.000 2.119 103 A HA 0.278 4.643 4.320 0.075 0.000 0.217 103 A C 2.158 179.745 177.584 0.006 0.000 1.153 103 A CA 1.010 53.058 52.037 0.019 0.000 0.692 103 A CB -0.459 18.553 19.000 0.020 0.000 0.799 103 A HN 0.564 nan 8.150 nan 0.000 0.458 104 A N -0.258 122.561 122.820 -0.002 0.000 2.168 104 A HA 0.102 4.467 4.320 0.075 0.000 0.215 104 A C 1.016 178.597 177.584 -0.006 0.000 1.152 104 A CA 0.767 52.801 52.037 -0.005 0.000 0.716 104 A CB -0.267 18.729 19.000 -0.006 0.000 0.794 104 A HN 0.433 nan 8.150 nan 0.000 0.465 105 E N 1.614 121.810 120.200 -0.006 0.000 2.417 105 E HA 0.008 4.403 4.350 0.075 0.000 0.261 105 E C 0.616 177.207 176.600 -0.015 0.000 1.000 105 E CA 0.444 56.839 56.400 -0.009 0.000 0.919 105 E CB 0.415 30.110 29.700 -0.010 0.000 0.955 105 E HN 0.559 nan 8.360 nan 0.000 0.455 106 D N 2.890 123.283 120.400 -0.011 0.000 2.327 106 D HA -0.132 4.552 4.640 0.075 0.000 0.205 106 D C -0.035 176.258 176.300 -0.011 0.000 0.989 106 D CA -0.079 53.914 54.000 -0.011 0.000 0.873 106 D CB -0.044 40.755 40.800 -0.002 0.000 0.955 106 D HN 0.275 nan 8.370 nan 0.000 0.515 107 N N 1.585 120.280 118.700 -0.009 0.000 2.448 107 N HA 0.022 4.807 4.740 0.075 0.000 0.250 107 N C 0.463 175.956 175.510 -0.029 0.000 1.136 107 N CA 0.149 53.196 53.050 -0.005 0.000 0.953 107 N CB 0.958 39.446 38.487 0.001 0.000 1.251 107 N HN -0.109 nan 8.380 nan 0.000 0.502 108 T N 2.535 117.061 114.554 -0.047 0.000 2.867 108 T HA -0.106 4.289 4.350 0.075 0.000 0.268 108 T C 1.128 175.741 174.700 -0.145 0.000 1.057 108 T CA 1.251 63.265 62.100 -0.144 0.000 1.136 108 T CB 0.167 68.884 68.868 -0.252 0.000 0.874 108 T HN 0.504 nan 8.240 nan 0.000 0.466 109 E N 1.213 121.386 120.200 -0.045 0.000 2.072 109 E HA -0.048 4.347 4.350 0.075 0.000 0.191 109 E C 2.110 178.702 176.600 -0.013 0.000 0.985 109 E CA 0.883 57.280 56.400 -0.005 0.000 0.801 109 E CB -0.144 29.582 29.700 0.044 0.000 0.750 109 E HN 0.443 nan 8.360 nan 0.000 0.452 110 K N 0.477 120.870 120.400 -0.013 0.000 2.025 110 K HA -0.142 4.223 4.320 0.075 0.000 0.207 110 K C 2.101 178.690 176.600 -0.017 0.000 1.049 110 K CA 0.929 57.210 56.287 -0.010 0.000 0.933 110 K CB -0.202 32.295 32.500 -0.005 0.000 0.714 110 K HN 0.106 nan 8.250 nan 0.000 0.438 111 L N 1.701 122.906 121.223 -0.030 0.000 1.971 111 L HA -0.210 4.175 4.340 0.075 0.000 0.215 111 L C 2.056 178.912 176.870 -0.024 0.000 1.072 111 L CA 1.821 56.644 54.840 -0.027 0.000 0.758 111 L CB -0.391 41.644 42.059 -0.040 0.000 0.889 111 L HN 0.281 nan 8.230 nan 0.000 0.433 112 I N -0.829 119.715 120.570 -0.043 0.000 2.202 112 I HA -0.287 3.928 4.170 0.075 0.000 0.242 112 I C 2.485 178.595 176.117 -0.010 0.000 1.091 112 I CA 1.721 63.004 61.300 -0.029 0.000 1.368 112 I CB -0.746 37.221 38.000 -0.055 0.000 1.058 112 I HN 0.539 nan 8.210 nan 0.000 0.410 113 T N -1.572 112.977 114.554 -0.008 0.000 2.708 113 T HA -0.184 4.211 4.350 0.075 0.000 0.266 113 T C 1.686 176.384 174.700 -0.004 0.000 1.037 113 T CA 1.319 63.418 62.100 -0.001 0.000 1.146 113 T CB -0.585 68.285 68.868 0.003 0.000 0.865 113 T HN 0.372 nan 8.240 nan 0.000 0.435 114 E N 1.662 121.859 120.200 -0.006 0.000 2.058 114 E HA -0.057 4.338 4.350 0.075 0.000 0.194 114 E C 2.693 179.289 176.600 -0.007 0.000 0.997 114 E CA 1.075 57.471 56.400 -0.006 0.000 0.801 114 E CB -0.418 29.278 29.700 -0.006 0.000 0.746 114 E HN 0.672 nan 8.360 nan 0.000 0.450 115 A N 1.146 123.961 122.820 -0.008 0.000 1.908 115 A HA -0.180 4.185 4.320 0.075 0.000 0.218 115 A C 2.206 179.784 177.584 -0.010 0.000 1.181 115 A CA 1.161 53.193 52.037 -0.009 0.000 0.627 115 A CB -0.675 18.321 19.000 -0.007 0.000 0.818 115 A HN 0.132 nan 8.150 nan 0.000 0.445 116 L N -0.833 120.385 121.223 -0.008 0.000 2.046 116 L HA -0.169 4.216 4.340 0.075 0.000 0.208 116 L C 2.838 179.703 176.870 -0.008 0.000 1.077 116 L CA 1.808 56.643 54.840 -0.008 0.000 0.747 116 L CB -0.791 41.264 42.059 -0.006 0.000 0.896 116 L HN 0.355 nan 8.230 nan 0.000 0.432 117 T N -0.480 114.070 114.554 -0.007 0.000 2.708 117 T HA -0.144 4.251 4.350 0.075 0.000 0.266 117 T C 1.676 176.372 174.700 -0.006 0.000 1.037 117 T CA 1.530 63.626 62.100 -0.006 0.000 1.146 117 T CB -0.238 68.627 68.868 -0.005 0.000 0.865 117 T HN 0.300 nan 8.240 nan 0.000 0.435 118 N N 1.282 119.978 118.700 -0.007 0.000 2.270 118 N HA 0.082 4.867 4.740 0.075 0.000 0.181 118 N C 2.061 177.566 175.510 -0.008 0.000 1.016 118 N CA 1.037 54.083 53.050 -0.007 0.000 0.870 118 N CB -0.514 37.968 38.487 -0.008 0.000 0.979 118 N HN 0.416 nan 8.380 nan 0.000 0.431 119 A N 1.683 124.497 122.820 -0.010 0.000 1.877 119 A HA -0.123 4.241 4.320 0.075 0.000 0.216 119 A C 2.131 179.711 177.584 -0.006 0.000 1.186 119 A CA 1.310 53.340 52.037 -0.011 0.000 0.620 119 A CB -0.365 18.625 19.000 -0.017 0.000 0.822 119 A HN 0.202 nan 8.150 nan 0.000 0.443 120 K N -0.296 120.101 120.400 -0.005 0.000 2.097 120 K HA -0.158 4.207 4.320 0.075 0.000 0.206 120 K C 1.932 178.533 176.600 0.001 0.000 1.049 120 K CA 1.555 57.840 56.287 -0.002 0.000 0.933 120 K CB -0.179 32.318 32.500 -0.004 0.000 0.717 120 K HN 0.631 nan 8.250 nan 0.000 0.442 121 E N 0.301 120.501 120.200 0.000 0.000 2.110 121 E HA -0.160 4.235 4.350 0.075 0.000 0.193 121 E C 2.046 178.649 176.600 0.005 0.000 0.988 121 E CA 1.032 57.434 56.400 0.003 0.000 0.804 121 E CB -0.047 29.653 29.700 0.000 0.000 0.745 121 E HN 0.117 nan 8.360 nan 0.000 0.458 122 S N 0.277 115.978 115.700 0.002 0.000 2.423 122 S HA -0.054 4.461 4.470 0.075 0.000 0.231 122 S C 0.909 175.515 174.600 0.009 0.000 1.014 122 S CA 0.185 58.387 58.200 0.004 0.000 0.965 122 S CB -0.091 63.108 63.200 -0.002 0.000 0.785 122 S HN 0.073 nan 8.310 nan 0.000 0.495 123 I N 3.114 123.689 120.570 0.009 0.000 2.421 123 I HA 0.198 4.413 4.170 0.075 0.000 0.291 123 I C 0.107 176.240 176.117 0.025 0.000 1.089 123 I CA -0.019 61.289 61.300 0.013 0.000 1.354 123 I CB 0.251 38.256 38.000 0.008 0.000 1.413 123 I HN 0.442 nan 8.210 nan 0.000 0.513 124 Q N 5.921 125.745 119.800 0.041 0.000 2.575 124 Q HA 0.308 4.693 4.340 0.075 0.000 0.290 124 Q C -1.602 174.478 176.000 0.134 0.000 0.963 124 Q CA -1.016 54.830 55.803 0.072 0.000 0.783 124 Q CB 1.742 30.511 28.738 0.052 0.000 1.467 124 Q HN 0.422 nan 8.270 nan 0.000 0.402 125 Y N 1.569 121.864 120.300 -0.008 0.000 2.595 125 Y HA 0.292 4.839 4.550 -0.004 0.000 0.347 125 Y C 0.489 176.385 175.900 -0.007 0.000 1.025 125 Y CA -1.508 56.587 58.100 -0.008 0.000 1.295 125 Y CB 0.133 38.589 38.460 -0.007 0.000 1.147 125 Y HN 0.897 nan 8.280 nan 0.000 0.515 126 C N 3.727 123.091 119.300 0.107 0.000 2.419 126 C HA -0.193 4.312 4.460 0.075 0.000 0.281 126 C C 2.149 177.035 174.990 -0.174 0.000 1.336 126 C CA 1.314 60.314 59.018 -0.030 0.000 1.770 126 C CB -1.194 26.551 27.740 0.009 0.000 1.929 126 C HN 0.809 nan 8.230 nan 0.000 0.509 127 N N 0.482 118.946 118.700 -0.393 0.000 2.364 127 N HA -0.113 4.672 4.740 0.075 0.000 0.183 127 N C 1.830 177.094 175.510 -0.410 0.000 1.022 127 N CA 1.084 53.877 53.050 -0.427 0.000 0.883 127 N CB -0.204 37.923 38.487 -0.600 0.000 0.965 127 N HN 0.665 nan 8.380 nan 0.000 0.438 128 Q N -1.074 118.437 119.800 -0.481 0.000 2.304 128 Q HA 0.049 4.434 4.340 0.075 0.000 0.204 128 Q C 1.959 177.878 176.000 -0.134 0.000 0.936 128 Q CA 1.325 56.967 55.803 -0.268 0.000 0.878 128 Q CB 0.064 28.668 28.738 -0.223 0.000 0.983 128 Q HN 0.529 nan 8.270 nan 0.000 0.516 129 T N -0.250 114.243 114.554 -0.103 0.000 2.777 129 T HA -0.040 4.354 4.350 0.075 0.000 0.266 129 T C 1.955 176.624 174.700 -0.051 0.000 1.040 129 T CA 0.752 62.821 62.100 -0.051 0.000 1.141 129 T CB -0.344 68.511 68.868 -0.021 0.000 0.868 129 T HN 0.093 nan 8.240 nan 0.000 0.444 130 I N 2.001 122.534 120.570 -0.062 0.000 2.252 130 I HA -0.083 4.132 4.170 0.075 0.000 0.245 130 I C 3.277 179.362 176.117 -0.052 0.000 1.102 130 I CA 1.090 62.361 61.300 -0.050 0.000 1.385 130 I CB -0.766 37.206 38.000 -0.046 0.000 1.064 130 I HN 0.341 nan 8.210 nan 0.000 0.414 131 A N 1.176 123.953 122.820 -0.072 0.000 1.917 131 A HA -0.296 4.069 4.320 0.075 0.000 0.219 131 A C 2.535 180.090 177.584 -0.047 0.000 1.182 131 A CA 2.696 54.695 52.037 -0.064 0.000 0.633 131 A CB -0.962 17.988 19.000 -0.084 0.000 0.819 131 A HN 0.563 nan 8.150 nan 0.000 0.448 132 S N 0.310 115.982 115.700 -0.047 0.000 2.356 132 S HA 0.218 4.733 4.470 0.075 0.000 0.223 132 S C 1.407 175.992 174.600 -0.026 0.000 1.032 132 S CA 0.906 59.086 58.200 -0.033 0.000 1.005 132 S CB -1.022 62.161 63.200 -0.029 0.000 0.867 132 S HN 1.146 nan 8.310 nan 0.000 0.449 133 A N 0.000 122.805 122.820 -0.026 0.000 2.254 133 A HA 0.000 4.365 4.320 0.075 0.000 0.244 133 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 133 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486