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 2v47_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 0.812 121.225 120.400 0.022 0.000 4.581 2 K HA -0.184 4.136 4.320 -0.000 0.000 0.265 2 K C -0.015 176.601 176.600 0.028 0.000 0.691 2 K CA 1.365 57.666 56.287 0.022 0.000 0.578 2 K CB -0.595 31.918 32.500 0.023 0.000 2.166 2 K HN 0.668 nan 8.250 nan 0.000 0.385 3 E N 0.819 121.035 120.200 0.026 0.000 2.411 3 E HA 0.063 4.413 4.350 -0.000 0.000 0.204 3 E C -0.379 176.233 176.600 0.019 0.000 1.059 3 E CA -0.459 55.962 56.400 0.035 0.000 1.112 3 E CB 0.291 30.017 29.700 0.044 0.000 1.168 3 E HN 0.297 nan 8.360 nan 0.000 0.445 4 V N 1.746 121.666 119.914 0.009 0.000 2.370 4 V HA 0.273 4.393 4.120 -0.000 0.000 0.257 4 V C 0.968 177.055 176.094 -0.011 0.000 1.064 4 V CA 0.245 62.539 62.300 -0.008 0.000 0.975 4 V CB 0.318 32.138 31.823 -0.005 0.000 1.067 4 V HN 0.419 nan 8.190 nan 0.000 0.485 5 A N 5.727 128.520 122.820 -0.045 0.000 2.901 5 A HA 0.802 5.122 4.320 -0.000 0.000 0.212 5 A C 0.664 178.217 177.584 -0.052 0.000 2.026 5 A CA 1.083 53.089 52.037 -0.051 0.000 0.806 5 A CB 0.298 19.218 19.000 -0.133 0.000 1.353 5 A HN 1.206 nan 8.150 nan 0.000 0.496 6 V N -5.790 114.069 119.914 -0.090 0.000 3.280 6 V HA 0.585 4.705 4.120 -0.000 0.000 0.307 6 V C -0.919 175.189 176.094 0.023 0.000 1.779 6 V CA -0.260 62.023 62.300 -0.029 0.000 0.962 6 V CB 0.690 32.508 31.823 -0.008 0.000 1.014 6 V HN 1.731 nan 8.190 nan 0.000 0.486 7 Y N 0.279 120.510 120.300 -0.115 0.000 2.755 7 Y HA 0.650 5.200 4.550 -0.000 0.000 0.368 7 Y C -1.735 174.121 175.900 -0.074 0.000 1.177 7 Y CA -0.616 57.420 58.100 -0.107 0.000 1.290 7 Y CB 1.309 39.702 38.460 -0.112 0.000 1.415 7 Y HN 1.031 nan 8.280 nan 0.000 0.501 8 Q N 3.874 123.450 119.800 -0.373 0.000 2.282 8 Q HA 0.588 4.928 4.340 -0.000 0.000 0.260 8 Q C -0.840 174.746 176.000 -0.689 0.000 0.964 8 Q CA -0.649 54.891 55.803 -0.439 0.000 0.880 8 Q CB 1.114 29.721 28.738 -0.218 0.000 1.286 8 Q HN 0.633 nan 8.270 nan 0.000 0.445 9 I N 7.563 127.845 120.570 -0.480 0.000 2.948 9 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 9 I C -1.482 174.461 176.117 -0.289 0.000 1.181 9 I CA -0.646 60.425 61.300 -0.382 0.000 1.372 9 I CB -0.110 37.733 38.000 -0.261 0.000 1.443 9 I HN 0.610 nan 8.210 nan 0.000 0.554 10 P HA -0.059 nan 4.420 nan 0.000 0.206 10 P C 1.468 178.733 177.300 -0.060 0.000 1.093 10 P CA 0.624 63.666 63.100 -0.096 0.000 0.703 10 P CB 0.323 32.018 31.700 -0.008 0.000 0.622 11 V N -0.659 119.241 119.914 -0.022 0.000 2.249 11 V HA -0.100 4.020 4.120 -0.000 0.000 0.239 11 V C 2.706 178.779 176.094 -0.034 0.000 1.038 11 V CA 1.730 64.021 62.300 -0.015 0.000 1.005 11 V CB -1.037 30.790 31.823 0.007 0.000 0.646 11 V HN 0.134 nan 8.190 nan 0.000 0.455 12 L N -0.333 120.872 121.223 -0.030 0.000 2.653 12 L HA 0.209 4.549 4.340 -0.000 0.000 0.230 12 L C 1.069 177.912 176.870 -0.046 0.000 1.055 12 L CA 0.228 55.047 54.840 -0.036 0.000 0.880 12 L CB 0.204 42.252 42.059 -0.019 0.000 1.195 12 L HN 0.367 nan 8.230 nan 0.000 0.492 13 S N 1.277 116.956 115.700 -0.036 0.000 2.506 13 S HA 0.198 4.668 4.470 -0.000 0.000 0.291 13 S C -2.303 172.241 174.600 -0.094 0.000 1.230 13 S CA -1.090 57.089 58.200 -0.034 0.000 1.107 13 S CB 0.012 63.222 63.200 0.018 0.000 0.942 13 S HN -0.072 nan 8.310 nan 0.000 0.502 14 P HA 0.093 nan 4.420 nan 0.000 0.286 14 P C -0.079 177.126 177.300 -0.159 0.000 1.278 14 P CA -0.387 62.640 63.100 -0.121 0.000 0.785 14 P CB 0.178 31.830 31.700 -0.080 0.000 1.269 15 S N -0.486 115.126 115.700 -0.145 0.000 2.596 15 S HA 0.319 4.789 4.470 -0.000 0.000 0.298 15 S C 0.622 175.204 174.600 -0.030 0.000 1.255 15 S CA 0.267 58.386 58.200 -0.136 0.000 1.083 15 S CB -0.848 62.294 63.200 -0.095 0.000 0.837 15 S HN 0.568 nan 8.310 nan 0.000 0.499 16 G N 2.717 111.563 108.800 0.076 0.000 2.667 16 G HA2 0.755 4.715 3.960 -0.000 0.000 0.310 16 G HA3 0.755 4.715 3.960 -0.000 0.000 0.310 16 G C -0.847 174.173 174.900 0.200 0.000 1.259 16 G CA -1.010 44.269 45.100 0.298 0.000 1.019 16 G HN 0.613 nan 8.290 nan 0.000 0.496 17 R N -0.737 119.812 120.500 0.080 0.000 2.626 17 R HA 0.509 4.849 4.340 -0.000 0.000 0.274 17 R C -0.307 175.928 176.300 -0.108 0.000 1.031 17 R CA -0.799 55.293 56.100 -0.013 0.000 0.898 17 R CB 2.985 33.275 30.300 -0.017 0.000 1.222 17 R HN 0.575 nan 8.270 nan 0.000 0.455 18 R N 0.952 121.337 120.500 -0.192 0.000 3.112 18 R HA 0.456 4.796 4.340 -0.000 0.000 0.227 18 R C -0.867 175.319 176.300 -0.189 0.000 1.519 18 R CA -0.491 55.452 56.100 -0.262 0.000 1.051 18 R CB 1.517 31.521 30.300 -0.494 0.000 1.652 18 R HN 0.882 nan 8.270 nan 0.000 0.517 19 E N -0.321 119.786 120.200 -0.155 0.000 2.429 19 E HA 0.477 4.827 4.350 -0.000 0.000 0.277 19 E C -1.593 175.086 176.600 0.132 0.000 1.130 19 E CA -0.926 55.470 56.400 -0.007 0.000 0.875 19 E CB 1.226 30.923 29.700 -0.004 0.000 1.443 19 E HN 0.349 nan 8.360 nan 0.000 0.444 20 L N -0.884 120.422 121.223 0.137 0.000 3.167 20 L HA 0.554 4.894 4.340 -0.000 0.000 0.273 20 L C -0.343 176.569 176.870 0.070 0.000 0.969 20 L CA -0.395 54.523 54.840 0.129 0.000 1.033 20 L CB 1.168 43.348 42.059 0.202 0.000 1.544 20 L HN 0.950 nan 8.230 nan 0.000 0.393 21 A N 0.573 123.418 122.820 0.040 0.000 2.141 21 A HA 0.310 4.630 4.320 -0.000 0.000 0.311 21 A C 1.589 179.188 177.584 0.024 0.000 1.377 21 A CA 1.143 53.195 52.037 0.026 0.000 0.923 21 A CB -0.801 18.209 19.000 0.016 0.000 1.158 21 A HN 1.291 nan 8.150 nan 0.000 0.520 22 A N -1.144 121.689 122.820 0.022 0.000 2.214 22 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 22 A C 1.452 179.054 177.584 0.031 0.000 1.167 22 A CA 2.170 54.224 52.037 0.028 0.000 0.670 22 A CB -1.056 17.960 19.000 0.027 0.000 0.797 22 A HN 0.737 nan 8.150 nan 0.000 0.477 23 D N -0.032 120.373 120.400 0.007 0.000 2.104 23 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 23 D C 1.086 177.377 176.300 -0.015 0.000 0.994 23 D CA 0.657 54.633 54.000 -0.041 0.000 0.830 23 D CB -0.311 40.372 40.800 -0.194 0.000 0.959 23 D HN 0.326 nan 8.370 nan 0.000 0.452 24 L N 0.622 121.861 121.223 0.026 0.000 2.505 24 L HA 0.184 4.524 4.340 -0.000 0.000 0.226 24 L C -1.986 174.918 176.870 0.057 0.000 1.211 24 L CA -1.449 53.430 54.840 0.066 0.000 0.828 24 L CB -1.090 41.017 42.059 0.080 0.000 1.331 24 L HN -0.282 nan 8.230 nan 0.000 0.513 25 P HA -0.052 nan 4.420 nan 0.000 0.251 25 P C -0.518 176.809 177.300 0.044 0.000 1.154 25 P CA 0.646 63.777 63.100 0.051 0.000 0.805 25 P CB 0.332 32.058 31.700 0.045 0.000 0.759 26 A N 4.507 127.354 122.820 0.045 0.000 3.078 26 A HA 0.509 4.829 4.320 -0.000 0.000 0.206 26 A C -0.474 177.132 177.584 0.036 0.000 1.967 26 A CA 0.118 52.179 52.037 0.039 0.000 1.845 26 A CB 0.336 19.360 19.000 0.040 0.000 1.345 26 A HN 0.373 nan 8.150 nan 0.000 0.393 27 E N 1.118 121.340 120.200 0.037 0.000 2.908 27 E HA 0.281 4.631 4.350 -0.000 0.000 0.291 27 E C -0.527 176.097 176.600 0.040 0.000 1.154 27 E CA -0.422 55.999 56.400 0.035 0.000 0.784 27 E CB 1.037 30.755 29.700 0.030 0.000 1.500 27 E HN 0.608 nan 8.360 nan 0.000 0.382 28 I N -0.747 119.850 120.570 0.044 0.000 3.003 28 I HA 0.105 4.275 4.170 -0.000 0.000 0.294 28 I C 0.004 176.153 176.117 0.053 0.000 1.237 28 I CA 0.610 61.940 61.300 0.049 0.000 1.417 28 I CB 0.465 38.497 38.000 0.053 0.000 1.340 28 I HN 0.368 nan 8.210 nan 0.000 0.594 29 N N 6.338 125.073 118.700 0.057 0.000 2.804 29 N HA 0.321 5.061 4.740 -0.000 0.000 0.251 29 N C -2.115 173.450 175.510 0.091 0.000 1.250 29 N CA -1.833 51.261 53.050 0.073 0.000 0.820 29 N CB 1.170 39.693 38.487 0.059 0.000 1.156 29 N HN 0.293 nan 8.380 nan 0.000 0.512 30 P HA -0.240 nan 4.420 nan 0.000 0.219 30 P C 1.038 178.444 177.300 0.177 0.000 1.158 30 P CA 1.572 64.741 63.100 0.115 0.000 0.895 30 P CB 0.131 31.887 31.700 0.093 0.000 0.792 31 H N -0.542 118.597 119.070 0.115 0.000 2.269 31 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 31 H C 1.986 177.475 175.328 0.269 0.000 1.058 31 H CA 1.836 57.998 56.048 0.189 0.000 1.246 31 H CB -1.287 28.562 29.762 0.145 0.000 1.376 31 H HN -0.054 nan 8.280 nan 0.000 0.503 32 L N -0.519 120.509 121.223 -0.325 0.000 2.040 32 L HA -0.320 4.020 4.340 -0.000 0.000 0.228 32 L C 2.447 179.240 176.870 -0.128 0.000 1.092 32 L CA 2.170 56.810 54.840 -0.334 0.000 0.805 32 L CB -0.837 41.152 42.059 -0.116 0.000 0.905 32 L HN 0.482 nan 8.230 nan 0.000 0.443 33 L N -0.221 121.004 121.223 0.003 0.000 2.054 33 L HA -0.355 3.985 4.340 -0.000 0.000 0.240 33 L C 2.224 179.173 176.870 0.130 0.000 1.107 33 L CA 3.200 58.082 54.840 0.071 0.000 0.833 33 L CB -1.277 40.850 42.059 0.114 0.000 0.929 33 L HN 0.737 nan 8.230 nan 0.000 0.447 34 W N 0.483 121.786 121.300 0.005 0.000 2.318 34 W HA -0.272 4.388 4.660 -0.000 0.000 0.313 34 W C 2.523 179.078 176.519 0.059 0.000 1.221 34 W CA 2.184 59.561 57.345 0.054 0.000 1.266 34 W CB -0.554 28.957 29.460 0.085 0.000 1.150 34 W HN 0.435 nan 8.180 nan 0.000 0.496 35 E N -0.258 119.883 120.200 -0.097 0.000 2.164 35 E HA -0.323 4.027 4.350 -0.000 0.000 0.206 35 E C 1.916 178.350 176.600 -0.277 0.000 1.032 35 E CA 2.580 58.732 56.400 -0.413 0.000 0.832 35 E CB -0.323 29.186 29.700 -0.318 0.000 0.742 35 E HN 0.305 nan 8.360 nan 0.000 0.460 36 V N -0.148 119.683 119.914 -0.138 0.000 2.488 36 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 36 V C 2.305 178.471 176.094 0.119 0.000 1.046 36 V CA 1.165 63.446 62.300 -0.032 0.000 1.053 36 V CB -0.010 31.777 31.823 -0.058 0.000 0.679 36 V HN 0.173 nan 8.190 nan 0.000 0.458 37 V N 0.535 120.480 119.914 0.051 0.000 2.332 37 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 37 V C 2.484 178.608 176.094 0.051 0.000 1.055 37 V CA 2.457 64.836 62.300 0.132 0.000 1.038 37 V CB -0.922 31.011 31.823 0.182 0.000 0.651 37 V HN 0.529 nan 8.190 nan 0.000 0.450 38 R N -0.469 119.903 120.500 -0.214 0.000 2.148 38 R HA -0.304 4.036 4.340 -0.000 0.000 0.230 38 R C 2.173 178.516 176.300 0.070 0.000 1.120 38 R CA 2.777 58.767 56.100 -0.184 0.000 0.902 38 R CB -0.842 29.160 30.300 -0.497 0.000 0.839 38 R HN 0.566 nan 8.270 nan 0.000 0.431 39 W N 1.857 123.129 121.300 -0.047 0.000 2.255 39 W HA -0.360 4.300 4.660 -0.000 0.000 0.318 39 W C 1.897 178.302 176.519 -0.189 0.000 1.277 39 W CA 2.267 59.483 57.345 -0.214 0.000 1.286 39 W CB -0.335 28.869 29.460 -0.427 0.000 1.132 39 W HN 0.344 nan 8.180 nan 0.000 0.504 40 Q N 0.077 119.856 119.800 -0.035 0.000 1.723 40 Q HA -0.248 4.092 4.340 -0.000 0.000 0.363 40 Q C 2.384 178.186 176.000 -0.329 0.000 0.987 40 Q CA 2.166 57.795 55.803 -0.290 0.000 0.896 40 Q CB -1.299 27.488 28.738 0.081 0.000 0.941 40 Q HN 0.417 nan 8.270 nan 0.000 0.410 41 L N 0.620 121.761 121.223 -0.137 0.000 2.171 41 L HA -0.322 4.018 4.340 -0.000 0.000 0.216 41 L C 2.489 179.290 176.870 -0.114 0.000 1.084 41 L CA 1.296 56.060 54.840 -0.126 0.000 0.771 41 L CB -0.719 41.351 42.059 0.018 0.000 0.890 41 L HN 0.351 nan 8.230 nan 0.000 0.437 42 A N 1.201 123.976 122.820 -0.075 0.000 1.828 42 A HA -0.272 4.048 4.320 -0.000 0.000 0.215 42 A C 2.291 179.825 177.584 -0.083 0.000 1.203 42 A CA 2.186 54.233 52.037 0.017 0.000 0.614 42 A CB -0.629 18.481 19.000 0.183 0.000 0.844 42 A HN 0.538 nan 8.150 nan 0.000 0.445 43 K N 0.551 120.753 120.400 -0.330 0.000 2.059 43 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 43 K C 1.096 177.531 176.600 -0.274 0.000 1.050 43 K CA 1.659 57.714 56.287 -0.386 0.000 0.927 43 K CB -0.543 31.471 32.500 -0.810 0.000 0.714 43 K HN 0.528 nan 8.250 nan 0.000 0.447 44 R N 1.503 121.819 120.500 -0.307 0.000 4.559 44 R HA 0.156 4.496 4.340 -0.000 0.000 0.177 44 R C -0.091 176.098 176.300 -0.185 0.000 1.875 44 R CA -0.451 55.506 56.100 -0.238 0.000 1.509 44 R CB -0.031 30.115 30.300 -0.257 0.000 1.395 44 R HN 0.063 nan 8.270 nan 0.000 0.830 45 R N 1.129 121.529 120.500 -0.166 0.000 2.719 45 R HA 0.440 4.780 4.340 -0.000 0.000 0.233 45 R C -0.824 175.356 176.300 -0.199 0.000 1.257 45 R CA -1.449 54.529 56.100 -0.204 0.000 1.109 45 R CB 0.890 31.041 30.300 -0.249 0.000 1.447 45 R HN 0.354 nan 8.270 nan 0.000 0.537 46 R N -0.427 119.918 120.500 -0.258 0.000 2.607 46 R HA 0.369 4.709 4.340 -0.000 0.000 0.278 46 R C -0.623 175.544 176.300 -0.222 0.000 1.637 46 R CA 0.033 56.019 56.100 -0.191 0.000 1.325 46 R CB 0.906 31.113 30.300 -0.154 0.000 1.211 46 R HN 0.808 nan 8.270 nan 0.000 0.565 47 G N 1.374 110.074 108.800 -0.166 0.000 3.263 47 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.246 47 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.246 47 G C 0.784 175.651 174.900 -0.055 0.000 0.982 47 G CA 0.406 45.443 45.100 -0.105 0.000 1.897 47 G HN 0.632 nan 8.290 nan 0.000 0.624 48 T N -3.010 111.499 114.554 -0.075 0.000 3.107 48 T HA 0.483 4.833 4.350 -0.000 0.000 0.249 48 T C 1.166 175.850 174.700 -0.027 0.000 1.096 48 T CA 0.341 62.414 62.100 -0.045 0.000 1.012 48 T CB 0.489 69.326 68.868 -0.051 0.000 0.977 48 T HN 0.362 nan 8.240 nan 0.000 0.527 49 A N 1.592 124.398 122.820 -0.023 0.000 2.354 49 A HA 0.657 4.977 4.320 -0.000 0.000 0.281 49 A C 0.435 178.032 177.584 0.022 0.000 1.174 49 A CA -0.384 51.654 52.037 0.002 0.000 0.828 49 A CB 0.134 19.141 19.000 0.011 0.000 1.099 49 A HN 0.662 nan 8.150 nan 0.000 0.516 50 S N 1.681 117.392 115.700 0.018 0.000 2.596 50 S HA 0.872 5.342 4.470 -0.000 0.000 0.270 50 S C -0.613 173.999 174.600 0.021 0.000 1.155 50 S CA 0.200 58.414 58.200 0.024 0.000 0.827 50 S CB 1.721 64.931 63.200 0.016 0.000 1.130 50 S HN 1.902 nan 8.310 nan 0.000 0.467 51 T N -0.111 114.458 114.554 0.025 0.000 2.889 51 T HA 0.566 4.916 4.350 -0.000 0.000 0.315 51 T C -1.137 173.574 174.700 0.020 0.000 1.291 51 T CA -0.975 61.138 62.100 0.022 0.000 1.028 51 T CB 1.356 70.242 68.868 0.030 0.000 1.235 51 T HN 0.724 nan 8.240 nan 0.000 0.491 52 K N 0.963 121.370 120.400 0.011 0.000 2.219 52 K HA 0.521 4.841 4.320 -0.000 0.000 0.258 52 K C 0.504 177.113 176.600 0.016 0.000 1.008 52 K CA -0.447 55.844 56.287 0.006 0.000 0.928 52 K CB 1.004 33.500 32.500 -0.008 0.000 0.983 52 K HN 0.824 nan 8.250 nan 0.000 0.484 53 T N -1.176 113.387 114.554 0.015 0.000 2.942 53 T HA 0.197 4.547 4.350 -0.000 0.000 0.289 53 T C 1.200 175.908 174.700 0.013 0.000 1.044 53 T CA -0.740 61.371 62.100 0.019 0.000 1.023 53 T CB 1.549 70.433 68.868 0.028 0.000 1.123 53 T HN 0.734 nan 8.240 nan 0.000 0.512 54 R N 1.105 121.609 120.500 0.006 0.000 2.165 54 R HA -0.151 4.189 4.340 -0.000 0.000 0.254 54 R C 2.014 178.314 176.300 0.000 0.000 1.153 54 R CA 2.667 58.765 56.100 -0.003 0.000 0.971 54 R CB -1.225 29.061 30.300 -0.024 0.000 0.878 54 R HN 0.828 nan 8.270 nan 0.000 0.449 55 G N -0.038 108.762 108.800 0.001 0.000 2.547 55 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.214 55 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.214 55 G C 1.074 175.972 174.900 -0.004 0.000 1.254 55 G CA 0.746 45.844 45.100 -0.002 0.000 0.817 55 G HN 0.381 nan 8.290 nan 0.000 0.551 56 E N 0.074 120.273 120.200 -0.002 0.000 2.181 56 E HA -0.168 4.182 4.350 -0.000 0.000 0.225 56 E C 1.522 178.107 176.600 -0.024 0.000 1.073 56 E CA 0.707 57.101 56.400 -0.010 0.000 0.916 56 E CB -0.887 28.811 29.700 -0.003 0.000 0.793 56 E HN 0.150 nan 8.360 nan 0.000 0.472 57 V N 0.243 120.146 119.914 -0.019 0.000 3.086 57 V HA -0.249 3.871 4.120 -0.000 0.000 0.273 57 V C 1.544 177.577 176.094 -0.102 0.000 1.480 57 V CA 0.847 63.120 62.300 -0.045 0.000 1.481 57 V CB 0.400 32.243 31.823 0.033 0.000 0.944 57 V HN 0.450 nan 8.190 nan 0.000 0.532 58 A N 3.204 125.879 122.820 -0.241 0.000 1.968 58 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 58 A C 0.893 178.310 177.584 -0.277 0.000 1.169 58 A CA 0.742 52.606 52.037 -0.289 0.000 0.638 58 A CB -0.439 18.343 19.000 -0.363 0.000 0.812 58 A HN 0.780 nan 8.150 nan 0.000 0.446 59 Y N -0.090 120.182 120.300 -0.046 0.000 2.151 59 Y HA 0.115 4.665 4.550 -0.000 0.000 0.367 59 Y C 2.104 177.967 175.900 -0.062 0.000 1.247 59 Y CA 0.515 58.581 58.100 -0.057 0.000 1.655 59 Y CB -0.041 38.371 38.460 -0.079 0.000 1.401 59 Y HN 0.207 nan 8.280 nan 0.000 0.725 60 S N -0.653 115.131 115.700 0.139 0.000 2.163 60 S HA 0.302 4.772 4.470 -0.000 0.000 0.151 60 S C 1.190 175.789 174.600 -0.002 0.000 1.382 60 S CA 0.667 58.888 58.200 0.036 0.000 2.383 60 S CB -0.561 62.646 63.200 0.012 0.000 0.325 60 S HN 1.019 nan 8.310 nan 0.000 0.349 61 G N 0.165 108.941 108.800 -0.040 0.000 4.719 61 G HA2 0.150 4.110 3.960 -0.000 0.000 0.220 61 G HA3 0.150 4.110 3.960 -0.000 0.000 0.220 61 G C 0.066 174.916 174.900 -0.084 0.000 0.663 61 G CA -0.501 44.559 45.100 -0.067 0.000 0.969 61 G HN 0.489 nan 8.290 nan 0.000 0.716 62 R N 0.419 120.865 120.500 -0.090 0.000 2.747 62 R HA 0.485 4.825 4.340 -0.000 0.000 0.278 62 R C -0.318 175.898 176.300 -0.140 0.000 1.153 62 R CA -0.247 55.797 56.100 -0.092 0.000 1.206 62 R CB 0.511 30.766 30.300 -0.075 0.000 1.161 62 R HN 0.044 nan 8.270 nan 0.000 0.589 63 K N 2.531 122.856 120.400 -0.125 0.000 2.530 63 K HA 0.112 4.432 4.320 -0.000 0.000 0.230 63 K C 1.223 177.707 176.600 -0.193 0.000 1.002 63 K CA -0.191 55.999 56.287 -0.160 0.000 1.014 63 K CB 0.449 32.891 32.500 -0.097 0.000 1.286 63 K HN 0.648 nan 8.250 nan 0.000 0.480 64 I N 3.084 123.456 120.570 -0.329 0.000 2.178 64 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 64 I C -0.288 175.597 176.117 -0.388 0.000 1.019 64 I CA 1.753 62.773 61.300 -0.467 0.000 1.294 64 I CB 0.203 37.741 38.000 -0.771 0.000 0.996 64 I HN 0.562 nan 8.210 nan 0.000 0.415 65 W N -1.990 119.354 121.300 0.073 0.000 3.256 65 W HA 0.325 4.985 4.660 -0.000 0.000 0.324 65 W C -2.039 174.493 176.519 0.022 0.000 1.196 65 W CA -1.817 55.555 57.345 0.045 0.000 1.206 65 W CB -0.689 28.800 29.460 0.048 0.000 1.385 65 W HN -0.252 nan 8.180 nan 0.000 0.522 66 P HA -0.344 nan 4.420 nan 0.000 0.223 66 P C 0.989 178.336 177.300 0.078 0.000 1.153 66 P CA 3.134 66.305 63.100 0.119 0.000 0.832 66 P CB -0.015 31.736 31.700 0.085 0.000 0.762 67 Q N -2.772 117.122 119.800 0.157 0.000 2.453 67 Q HA -0.251 4.089 4.340 -0.000 0.000 0.294 67 Q C -0.779 175.214 176.000 -0.011 0.000 1.295 67 Q CA 1.227 57.089 55.803 0.097 0.000 0.853 67 Q CB -1.994 26.782 28.738 0.062 0.000 1.193 67 Q HN 0.103 nan 8.270 nan 0.000 0.461 68 K N 1.005 121.369 120.400 -0.060 0.000 2.301 68 K HA 0.148 4.468 4.320 -0.000 0.000 0.365 68 K C -1.430 174.988 176.600 -0.304 0.000 1.459 68 K CA 0.216 56.347 56.287 -0.260 0.000 1.166 68 K CB -0.162 32.071 32.500 -0.445 0.000 1.406 68 K HN 0.591 nan 8.250 nan 0.000 0.475 69 H N 0.444 119.513 119.070 -0.001 0.000 3.316 69 H HA -0.145 4.411 4.556 -0.000 0.000 0.365 69 H C -0.229 175.075 175.328 -0.040 0.000 1.354 69 H CA 0.682 56.720 56.048 -0.018 0.000 1.332 69 H CB -1.359 28.399 29.762 -0.007 0.000 1.481 69 H HN 0.724 nan 8.280 nan 0.000 0.463 70 T N -3.465 111.109 114.554 0.033 0.000 4.092 70 T HA 0.276 4.626 4.350 -0.000 0.000 0.304 70 T C 1.539 176.149 174.700 -0.150 0.000 0.902 70 T CA 0.364 62.413 62.100 -0.086 0.000 0.772 70 T CB 0.098 68.873 68.868 -0.156 0.000 1.138 70 T HN 1.343 nan 8.240 nan 0.000 0.781 71 G N 3.164 111.912 108.800 -0.087 0.000 5.359 71 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.333 71 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.333 71 G C 0.308 175.114 174.900 -0.157 0.000 1.365 71 G CA 0.213 45.252 45.100 -0.101 0.000 1.008 71 G HN 0.725 nan 8.290 nan 0.000 0.816 72 R N 2.434 122.760 120.500 -0.291 0.000 4.730 72 R HA 0.112 4.452 4.340 -0.000 0.000 0.137 72 R C 1.392 177.578 176.300 -0.190 0.000 0.240 72 R CA 0.933 56.766 56.100 -0.446 0.000 0.890 72 R CB -1.764 27.786 30.300 -1.250 0.000 0.980 72 R HN 1.762 nan 8.270 nan 0.000 0.263 73 A N 4.426 127.167 122.820 -0.131 0.000 2.627 73 A HA -0.186 4.134 4.320 -0.000 0.000 0.227 73 A C 0.874 178.252 177.584 -0.343 0.000 1.068 73 A CA 0.513 52.426 52.037 -0.207 0.000 0.825 73 A CB 0.185 19.056 19.000 -0.215 0.000 0.938 73 A HN 0.676 nan 8.150 nan 0.000 0.488 74 R N 2.348 122.742 120.500 -0.177 0.000 2.485 74 R HA 0.063 4.403 4.340 -0.000 0.000 0.304 74 R C -0.729 175.515 176.300 -0.093 0.000 0.934 74 R CA 0.824 56.885 56.100 -0.064 0.000 1.102 74 R CB -0.354 29.948 30.300 0.003 0.000 0.906 74 R HN 0.758 nan 8.270 nan 0.000 0.407 75 H N 0.666 119.812 119.070 0.126 0.000 2.931 75 H HA 0.626 5.182 4.556 0.000 0.000 0.331 75 H C 0.363 175.623 175.328 -0.113 0.000 1.273 75 H CA -0.260 55.808 56.048 0.034 0.000 1.171 75 H CB 1.775 31.528 29.762 -0.015 0.000 1.898 75 H HN 0.674 nan 8.280 nan 0.000 0.562 76 G N -0.566 108.188 108.800 -0.077 0.000 2.844 76 G HA2 0.179 4.139 3.960 -0.000 0.000 0.204 76 G HA3 0.179 4.139 3.960 -0.000 0.000 0.204 76 G C -0.734 173.908 174.900 -0.430 0.000 1.815 76 G CA -0.346 44.610 45.100 -0.240 0.000 0.739 76 G HN 0.616 nan 8.290 nan 0.000 0.807 77 D N 0.243 120.321 120.400 -0.538 0.000 2.272 77 D HA 0.312 4.952 4.640 -0.000 0.000 0.247 77 D C 1.411 177.163 176.300 -0.914 0.000 0.990 77 D CA -0.736 52.938 54.000 -0.544 0.000 0.931 77 D CB 2.475 43.082 40.800 -0.321 0.000 1.195 77 D HN 0.279 nan 8.370 nan 0.000 0.477 78 I N 0.644 120.780 120.570 -0.724 0.000 2.479 78 I HA -0.226 3.944 4.170 -0.000 0.000 0.258 78 I C 2.366 178.004 176.117 -0.799 0.000 1.165 78 I CA 1.575 62.397 61.300 -0.798 0.000 1.422 78 I CB -0.559 36.959 38.000 -0.804 0.000 1.087 78 I HN 0.600 nan 8.210 nan 0.000 0.441 79 G N 1.037 109.511 108.800 -0.544 0.000 2.471 79 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.219 79 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.219 79 G C 0.962 175.709 174.900 -0.255 0.000 1.125 79 G CA 0.379 45.331 45.100 -0.247 0.000 0.775 79 G HN 0.495 nan 8.290 nan 0.000 0.548 80 A N 1.972 124.515 122.820 -0.462 0.000 2.553 80 A HA 0.360 4.680 4.320 -0.000 0.000 0.258 80 A C 0.117 177.668 177.584 -0.054 0.000 1.069 80 A CA -0.239 51.641 52.037 -0.262 0.000 0.767 80 A CB 0.397 19.193 19.000 -0.340 0.000 0.997 80 A HN 0.239 nan 8.150 nan 0.000 0.512 81 P HA -0.342 nan 4.420 nan 0.000 0.219 81 P C 1.580 178.915 177.300 0.059 0.000 1.159 81 P CA 2.478 65.585 63.100 0.011 0.000 0.944 81 P CB -0.323 31.363 31.700 -0.023 0.000 0.792 82 I N -4.159 116.455 120.570 0.073 0.000 2.367 82 I HA -0.229 3.941 4.170 -0.000 0.000 0.256 82 I C 1.667 177.817 176.117 0.055 0.000 1.132 82 I CA 1.802 63.136 61.300 0.058 0.000 1.397 82 I CB -1.348 36.683 38.000 0.052 0.000 1.074 82 I HN -0.276 nan 8.210 nan 0.000 0.435 83 F N 1.849 121.705 119.950 -0.157 0.000 2.707 83 F HA 0.162 4.689 4.527 -0.000 0.000 0.299 83 F C 1.430 177.150 175.800 -0.134 0.000 1.259 83 F CA 0.182 58.071 58.000 -0.186 0.000 1.437 83 F CB -1.060 37.778 39.000 -0.270 0.000 1.071 83 F HN 0.021 nan 8.300 nan 0.000 0.518 84 V N -0.196 119.750 119.914 0.053 0.000 0.688 84 V HA -0.480 3.640 4.120 -0.000 0.000 0.092 84 V C 2.418 178.548 176.094 0.060 0.000 0.822 84 V CA 1.256 63.578 62.300 0.036 0.000 3.107 84 V CB -1.884 29.948 31.823 0.015 0.000 0.215 84 V HN 0.367 nan 8.190 nan 0.000 0.140 85 G N 1.527 110.364 108.800 0.061 0.000 3.013 85 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.294 85 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.294 85 G C 1.048 176.080 174.900 0.220 0.000 1.131 85 G CA 2.635 47.809 45.100 0.123 0.000 0.916 85 G HN 2.207 nan 8.290 nan 0.000 0.700 86 G N -0.088 108.750 108.800 0.062 0.000 2.641 86 G HA2 0.415 4.375 3.960 -0.000 0.000 0.310 86 G HA3 0.415 4.375 3.960 -0.000 0.000 0.310 86 G C 0.878 175.868 174.900 0.149 0.000 1.291 86 G CA 0.502 45.677 45.100 0.125 0.000 1.133 86 G HN 1.031 nan 8.290 nan 0.000 0.660 87 G N -2.319 106.536 108.800 0.092 0.000 2.535 87 G HA2 0.485 4.445 3.960 -0.000 0.000 0.282 87 G HA3 0.485 4.445 3.960 -0.000 0.000 0.282 87 G C -0.454 174.457 174.900 0.019 0.000 1.350 87 G CA 0.288 45.420 45.100 0.052 0.000 1.039 87 G HN 1.124 nan 8.290 nan 0.000 0.509 88 V N -1.168 118.750 119.914 0.005 0.000 2.994 88 V HA 0.543 4.663 4.120 -0.000 0.000 0.318 88 V C 0.996 177.058 176.094 -0.053 0.000 1.085 88 V CA -0.636 61.653 62.300 -0.018 0.000 0.998 88 V CB 1.814 33.636 31.823 -0.001 0.000 1.063 88 V HN 0.591 nan 8.190 nan 0.000 0.447 89 V N 3.058 122.897 119.914 -0.124 0.000 2.214 89 V HA 0.009 4.129 4.120 -0.000 0.000 0.132 89 V C 1.183 177.198 176.094 -0.131 0.000 0.813 89 V CA 0.784 62.912 62.300 -0.288 0.000 1.369 89 V CB -0.664 30.824 31.823 -0.559 0.000 0.817 89 V HN 0.791 nan 8.190 nan 0.000 0.415 90 F N 2.196 122.155 119.950 0.014 0.000 2.707 90 F HA 0.307 4.834 4.527 -0.000 0.000 0.301 90 F C 1.544 177.354 175.800 0.016 0.000 1.314 90 F CA -0.533 57.475 58.000 0.013 0.000 1.443 90 F CB -2.069 36.938 39.000 0.011 0.000 1.124 90 F HN 0.372 nan 8.300 nan 0.000 0.521 91 G N 2.767 111.654 108.800 0.145 0.000 2.238 91 G HA2 0.030 3.990 3.960 -0.000 0.000 0.234 91 G HA3 0.030 3.990 3.960 -0.000 0.000 0.234 91 G C -2.046 172.916 174.900 0.104 0.000 1.181 91 G CA -0.824 44.333 45.100 0.095 0.000 0.871 91 G HN 0.119 nan 8.290 nan 0.000 0.490 92 P HA 0.163 nan 4.420 nan 0.000 0.267 92 P C -0.624 176.717 177.300 0.069 0.000 1.200 92 P CA 0.170 63.320 63.100 0.083 0.000 0.772 92 P CB 0.944 32.692 31.700 0.079 0.000 0.855 93 K N 2.301 122.742 120.400 0.069 0.000 2.422 93 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 93 K C -2.406 174.232 176.600 0.064 0.000 0.933 93 K CA -2.349 53.971 56.287 0.055 0.000 0.798 93 K CB 1.625 34.152 32.500 0.046 0.000 1.238 93 K HN 0.360 nan 8.250 nan 0.000 0.428 94 P HA -0.002 nan 4.420 nan 0.000 0.265 94 P C -0.607 176.736 177.300 0.072 0.000 1.187 94 P CA 0.308 63.438 63.100 0.049 0.000 0.766 94 P CB 0.523 32.237 31.700 0.022 0.000 0.820 95 R N -0.071 120.495 120.500 0.109 0.000 2.709 95 R HA 0.406 4.746 4.340 -0.000 0.000 0.270 95 R C -1.643 174.776 176.300 0.199 0.000 1.038 95 R CA -1.031 55.150 56.100 0.135 0.000 0.872 95 R CB 0.192 30.574 30.300 0.136 0.000 1.259 95 R HN 0.238 nan 8.270 nan 0.000 0.473 96 D N 0.715 121.207 120.400 0.153 0.000 2.339 96 D HA 0.162 4.802 4.640 -0.000 0.000 0.241 96 D C -0.139 176.311 176.300 0.250 0.000 1.183 96 D CA -0.327 53.767 54.000 0.156 0.000 0.859 96 D CB 0.528 41.372 40.800 0.073 0.000 1.067 96 D HN 0.470 nan 8.370 nan 0.000 0.484 97 Y N 2.157 122.452 120.300 -0.009 0.000 2.457 97 Y HA 0.025 4.575 4.550 -0.000 0.000 0.292 97 Y C 1.658 177.594 175.900 0.061 0.000 1.125 97 Y CA 0.206 58.313 58.100 0.013 0.000 1.254 97 Y CB -0.675 37.783 38.460 -0.003 0.000 1.012 97 Y HN 0.391 nan 8.280 nan 0.000 0.555 98 S N 1.005 116.801 115.700 0.160 0.000 2.558 98 S HA 0.065 4.535 4.470 -0.000 0.000 0.291 98 S C -0.807 173.906 174.600 0.189 0.000 1.306 98 S CA -0.234 58.005 58.200 0.064 0.000 1.056 98 S CB -0.205 62.966 63.200 -0.049 0.000 0.836 98 S HN 0.316 nan 8.310 nan 0.000 0.504 99 Y N 0.691 121.003 120.300 0.019 0.000 2.307 99 Y HA 0.472 5.022 4.550 -0.000 0.000 0.323 99 Y C -0.117 175.943 175.900 0.267 0.000 1.100 99 Y CA -0.977 57.183 58.100 0.101 0.000 1.140 99 Y CB -0.168 38.341 38.460 0.083 0.000 1.159 99 Y HN 0.694 nan 8.280 nan 0.000 0.436 100 T N 2.478 117.129 114.554 0.162 0.000 2.871 100 T HA 0.266 4.616 4.350 -0.000 0.000 0.296 100 T C -0.272 174.451 174.700 0.039 0.000 0.998 100 T CA -0.255 61.960 62.100 0.192 0.000 1.162 100 T CB 0.721 69.654 68.868 0.109 0.000 0.947 100 T HN 0.706 nan 8.240 nan 0.000 0.536 101 L N 5.595 126.677 121.223 -0.235 0.000 2.292 101 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 101 L C -2.336 174.268 176.870 -0.443 0.000 1.065 101 L CA -2.600 51.867 54.840 -0.621 0.000 0.806 101 L CB 0.735 41.780 42.059 -1.690 0.000 1.175 101 L HN 0.479 nan 8.230 nan 0.000 0.431 102 P HA -0.010 nan 4.420 nan 0.000 0.250 102 P C 0.227 177.380 177.300 -0.245 0.000 1.198 102 P CA 0.331 63.313 63.100 -0.196 0.000 1.118 102 P CB 0.049 31.671 31.700 -0.131 0.000 1.208 103 K N 1.934 122.191 120.400 -0.238 0.000 2.162 103 K HA -0.354 3.966 4.320 -0.000 0.000 0.219 103 K C 1.784 178.263 176.600 -0.202 0.000 1.038 103 K CA 1.996 58.146 56.287 -0.228 0.000 0.946 103 K CB -0.353 32.060 32.500 -0.146 0.000 0.783 103 K HN 0.208 nan 8.250 nan 0.000 0.470 104 K N 0.627 120.938 120.400 -0.149 0.000 2.005 104 K HA -0.238 4.082 4.320 -0.000 0.000 0.229 104 K C 2.013 178.530 176.600 -0.138 0.000 1.050 104 K CA 2.142 58.358 56.287 -0.117 0.000 0.994 104 K CB -0.946 31.499 32.500 -0.091 0.000 0.736 104 K HN 0.095 nan 8.250 nan 0.000 0.448 105 V N 0.998 120.816 119.914 -0.161 0.000 2.250 105 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 105 V C 2.307 178.274 176.094 -0.212 0.000 1.060 105 V CA 2.455 64.651 62.300 -0.174 0.000 1.030 105 V CB -0.650 31.050 31.823 -0.205 0.000 0.643 105 V HN 0.342 nan 8.190 nan 0.000 0.445 106 R N 0.222 120.535 120.500 -0.311 0.000 2.119 106 R HA -0.236 4.104 4.340 -0.000 0.000 0.246 106 R C 2.368 178.542 176.300 -0.209 0.000 1.146 106 R CA 1.967 57.864 56.100 -0.337 0.000 0.962 106 R CB -0.466 29.559 30.300 -0.458 0.000 0.863 106 R HN 0.578 nan 8.270 nan 0.000 0.442 107 K N 0.571 120.866 120.400 -0.176 0.000 1.974 107 K HA -0.040 4.280 4.320 -0.000 0.000 0.211 107 K C 2.026 178.568 176.600 -0.096 0.000 1.039 107 K CA 0.716 56.921 56.287 -0.137 0.000 0.947 107 K CB -0.099 32.333 32.500 -0.113 0.000 0.735 107 K HN -0.077 nan 8.250 nan 0.000 0.441 108 K N 0.469 120.825 120.400 -0.074 0.000 2.148 108 K HA -0.220 4.100 4.320 -0.000 0.000 0.213 108 K C 2.183 178.765 176.600 -0.031 0.000 1.050 108 K CA 1.961 58.225 56.287 -0.039 0.000 0.932 108 K CB -0.970 31.505 32.500 -0.042 0.000 0.717 108 K HN 0.451 nan 8.250 nan 0.000 0.462 109 G N 1.217 109.980 108.800 -0.062 0.000 2.414 109 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 109 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 109 G C 1.624 176.507 174.900 -0.029 0.000 1.188 109 G CA 0.550 45.624 45.100 -0.044 0.000 0.783 109 G HN 0.282 nan 8.290 nan 0.000 0.537 110 L N 0.743 121.923 121.223 -0.073 0.000 2.187 110 L HA -0.011 4.329 4.340 -0.000 0.000 0.213 110 L C 3.029 179.871 176.870 -0.046 0.000 1.100 110 L CA 1.235 56.013 54.840 -0.102 0.000 0.765 110 L CB -0.223 41.708 42.059 -0.213 0.000 0.904 110 L HN 0.311 nan 8.230 nan 0.000 0.437 111 A N 0.147 122.974 122.820 0.011 0.000 1.836 111 A HA -0.280 4.040 4.320 -0.000 0.000 0.212 111 A C 2.053 179.725 177.584 0.148 0.000 1.243 111 A CA 2.001 54.121 52.037 0.139 0.000 0.620 111 A CB -0.788 18.266 19.000 0.089 0.000 0.889 111 A HN 0.388 nan 8.150 nan 0.000 0.463 112 M N 0.355 120.009 119.600 0.090 0.000 2.153 112 M HA -0.262 4.218 4.480 -0.000 0.000 0.253 112 M C 2.195 178.554 176.300 0.098 0.000 1.081 112 M CA 1.855 57.206 55.300 0.085 0.000 1.076 112 M CB -1.072 31.564 32.600 0.061 0.000 1.350 112 M HN 0.530 nan 8.290 nan 0.000 0.401 113 A N 0.572 123.445 122.820 0.089 0.000 1.883 113 A HA -0.268 4.052 4.320 -0.000 0.000 0.222 113 A C 2.345 180.004 177.584 0.126 0.000 1.339 113 A CA 3.621 55.712 52.037 0.089 0.000 0.692 113 A CB -1.663 17.375 19.000 0.063 0.000 0.845 113 A HN 0.486 nan 8.150 nan 0.000 0.467 114 V N -2.209 117.819 119.914 0.191 0.000 2.216 114 V HA -0.017 4.103 4.120 -0.000 0.000 0.243 114 V C 2.655 178.847 176.094 0.163 0.000 1.044 114 V CA 2.254 64.688 62.300 0.224 0.000 0.995 114 V CB -2.037 30.009 31.823 0.371 0.000 0.633 114 V HN 1.085 nan 8.190 nan 0.000 0.446 115 A N 1.487 124.399 122.820 0.154 0.000 1.886 115 A HA -0.528 3.792 4.320 -0.000 0.000 0.240 115 A C 1.965 179.605 177.584 0.094 0.000 1.875 115 A CA 3.739 55.842 52.037 0.109 0.000 0.760 115 A CB -1.726 17.331 19.000 0.095 0.000 0.849 115 A HN 0.888 nan 8.150 nan 0.000 0.505 116 D N -1.744 118.710 120.400 0.089 0.000 2.120 116 D HA -0.242 4.398 4.640 -0.000 0.000 0.191 116 D C 2.074 178.421 176.300 0.078 0.000 0.994 116 D CA 2.134 56.179 54.000 0.075 0.000 0.838 116 D CB -0.221 40.621 40.800 0.070 0.000 0.976 116 D HN 0.342 nan 8.370 nan 0.000 0.447 117 R N 0.213 120.766 120.500 0.089 0.000 2.113 117 R HA -0.139 4.201 4.340 -0.000 0.000 0.244 117 R C 2.113 178.470 176.300 0.096 0.000 1.142 117 R CA 2.145 58.300 56.100 0.092 0.000 0.953 117 R CB -1.097 29.269 30.300 0.109 0.000 0.860 117 R HN 0.329 nan 8.270 nan 0.000 0.438 118 A N -0.119 122.766 122.820 0.109 0.000 1.929 118 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 118 A C 2.210 179.841 177.584 0.079 0.000 1.176 118 A CA 1.362 53.462 52.037 0.106 0.000 0.628 118 A CB -0.530 18.549 19.000 0.131 0.000 0.816 118 A HN 0.401 nan 8.150 nan 0.000 0.444 119 R N -0.294 120.249 120.500 0.072 0.000 2.193 119 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 119 R C 0.836 177.165 176.300 0.048 0.000 1.110 119 R CA 1.228 57.362 56.100 0.056 0.000 0.988 119 R CB -0.028 30.304 30.300 0.053 0.000 0.871 119 R HN 0.343 nan 8.270 nan 0.000 0.458 120 E N -0.766 119.465 120.200 0.052 0.000 2.476 120 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 120 E C 1.074 177.701 176.600 0.045 0.000 1.064 120 E CA 0.661 57.089 56.400 0.045 0.000 0.866 120 E CB 0.790 30.519 29.700 0.048 0.000 0.952 120 E HN 0.604 nan 8.360 nan 0.000 0.492 121 G N 1.874 110.704 108.800 0.049 0.000 2.458 121 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.237 121 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.237 121 G C 1.254 176.189 174.900 0.057 0.000 1.113 121 G CA 0.566 45.694 45.100 0.046 0.000 0.655 121 G HN 0.191 nan 8.290 nan 0.000 0.513 122 K N 0.206 120.645 120.400 0.065 0.000 2.318 122 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 122 K C 1.456 178.114 176.600 0.098 0.000 1.044 122 K CA 1.137 57.472 56.287 0.080 0.000 0.932 122 K CB -0.676 31.874 32.500 0.084 0.000 0.734 122 K HN 0.726 nan 8.250 nan 0.000 0.473 123 L N 1.185 122.468 121.223 0.100 0.000 2.453 123 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 123 L C -0.485 176.444 176.870 0.098 0.000 1.182 123 L CA -0.112 54.800 54.840 0.120 0.000 0.858 123 L CB 0.329 42.468 42.059 0.132 0.000 1.120 123 L HN -0.003 nan 8.230 nan 0.000 0.474 124 L N 6.291 127.584 121.223 0.116 0.000 2.482 124 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 124 L C -1.543 175.390 176.870 0.104 0.000 0.967 124 L CA -0.448 54.448 54.840 0.093 0.000 0.851 124 L CB 1.566 43.688 42.059 0.105 0.000 1.242 124 L HN 0.433 nan 8.230 nan 0.000 0.404 125 L N 6.250 127.503 121.223 0.050 0.000 2.325 125 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 125 L C 0.639 177.570 176.870 0.102 0.000 1.089 125 L CA -0.047 54.824 54.840 0.052 0.000 0.836 125 L CB 1.053 43.062 42.059 -0.083 0.000 1.184 125 L HN 0.610 nan 8.230 nan 0.000 0.444 126 V N 1.881 121.884 119.914 0.150 0.000 3.561 126 V HA 0.687 4.807 4.120 -0.000 0.000 0.290 126 V C 0.457 176.637 176.094 0.143 0.000 1.052 126 V CA -0.103 62.262 62.300 0.108 0.000 0.973 126 V CB 1.925 33.793 31.823 0.076 0.000 1.243 126 V HN 0.793 nan 8.190 nan 0.000 0.432 127 E N -0.685 119.550 120.200 0.058 0.000 1.603 127 E HA 0.159 4.509 4.350 -0.000 0.000 0.238 127 E C 0.782 177.484 176.600 0.170 0.000 1.062 127 E CA 0.427 56.944 56.400 0.194 0.000 1.490 127 E CB -0.949 28.853 29.700 0.171 0.000 4.197 127 E HN 1.319 nan 8.360 nan 0.000 0.849 128 A N 1.758 124.584 122.820 0.011 0.000 2.993 128 A HA 0.285 4.605 4.320 -0.000 0.000 0.281 128 A C -0.519 177.257 177.584 0.319 0.000 1.847 128 A CA 0.095 52.159 52.037 0.044 0.000 1.470 128 A CB -1.545 17.351 19.000 -0.173 0.000 1.028 128 A HN 0.177 nan 8.150 nan 0.000 0.604 129 F N 1.766 122.023 119.950 0.512 0.000 2.640 129 F HA 0.325 4.852 4.527 -0.000 0.000 0.331 129 F C 1.600 177.658 175.800 0.429 0.000 1.200 129 F CA 0.162 58.524 58.000 0.602 0.000 1.278 129 F CB 0.257 39.374 39.000 0.194 0.000 1.571 129 F HN 0.627 nan 8.300 nan 0.000 0.576 130 A N 1.021 124.207 122.820 0.610 0.000 2.234 130 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 130 A C 1.774 179.575 177.584 0.362 0.000 1.167 130 A CA 0.873 53.126 52.037 0.359 0.000 0.698 130 A CB -0.831 18.293 19.000 0.206 0.000 0.779 130 A HN 0.534 nan 8.150 nan 0.000 0.475 131 G N -0.165 108.916 108.800 0.469 0.000 2.444 131 G HA2 0.436 4.396 3.960 -0.000 0.000 0.303 131 G HA3 0.436 4.396 3.960 -0.000 0.000 0.303 131 G C 0.153 175.163 174.900 0.184 0.000 1.032 131 G CA 0.198 45.479 45.100 0.302 0.000 1.137 131 G HN 0.232 nan 8.290 nan 0.000 0.430 132 V N 3.544 123.541 119.914 0.138 0.000 5.209 132 V HA 0.309 4.429 4.120 -0.000 0.000 0.273 132 V C 0.861 176.986 176.094 0.050 0.000 1.376 132 V CA -1.034 61.316 62.300 0.083 0.000 0.689 132 V CB 0.422 32.291 31.823 0.077 0.000 1.297 132 V HN 0.689 nan 8.190 nan 0.000 0.391 133 N N 1.686 120.407 118.700 0.035 0.000 1.531 133 N HA -0.140 4.600 4.740 -0.000 0.000 0.357 133 N C 0.372 175.892 175.510 0.017 0.000 1.248 133 N CA 1.181 54.243 53.050 0.020 0.000 0.793 133 N CB -0.500 38.001 38.487 0.024 0.000 1.023 133 N HN 0.972 nan 8.380 nan 0.000 0.521 134 G N 1.749 110.547 108.800 -0.004 0.000 2.653 134 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.282 134 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.282 134 G C 0.452 175.356 174.900 0.006 0.000 0.504 134 G CA 0.691 45.783 45.100 -0.013 0.000 1.116 134 G HN 0.676 nan 8.290 nan 0.000 0.237 135 K N 0.564 120.974 120.400 0.018 0.000 2.735 135 K HA 0.496 4.816 4.320 -0.000 0.000 0.295 135 K C 0.936 177.577 176.600 0.068 0.000 1.052 135 K CA -0.077 56.234 56.287 0.041 0.000 0.853 135 K CB 0.181 32.714 32.500 0.056 0.000 1.535 135 K HN 0.230 nan 8.250 nan 0.000 0.383 136 T N -0.059 114.547 114.554 0.086 0.000 3.053 136 T HA 0.099 4.449 4.350 -0.000 0.000 0.236 136 T C 1.057 175.859 174.700 0.170 0.000 0.996 136 T CA 0.412 62.592 62.100 0.134 0.000 1.185 136 T CB -0.186 68.743 68.868 0.102 0.000 0.892 136 T HN 0.460 nan 8.240 nan 0.000 0.432 137 K N 1.561 122.035 120.400 0.124 0.000 2.097 137 K HA -0.257 4.063 4.320 -0.000 0.000 0.214 137 K C 2.242 178.918 176.600 0.128 0.000 1.052 137 K CA 1.885 58.239 56.287 0.112 0.000 0.932 137 K CB -0.261 32.290 32.500 0.084 0.000 0.716 137 K HN 0.507 nan 8.250 nan 0.000 0.455 138 E N 0.153 120.438 120.200 0.143 0.000 2.007 138 E HA -0.228 4.122 4.350 -0.000 0.000 0.203 138 E C 1.931 178.669 176.600 0.229 0.000 1.020 138 E CA 1.573 58.078 56.400 0.174 0.000 0.845 138 E CB -0.372 29.432 29.700 0.173 0.000 0.779 138 E HN 0.240 nan 8.360 nan 0.000 0.466 139 F N 1.979 121.999 119.950 0.116 0.000 2.120 139 F HA -0.263 4.264 4.527 0.000 0.000 0.300 139 F C 2.215 178.137 175.800 0.204 0.000 1.095 139 F CA 1.339 59.401 58.000 0.103 0.000 1.249 139 F CB -0.506 38.462 39.000 -0.053 0.000 0.995 139 F HN 0.030 nan 8.300 nan 0.000 0.480 140 L N 1.321 122.576 121.223 0.053 0.000 1.965 140 L HA -0.259 4.081 4.340 -0.000 0.000 0.226 140 L C 2.492 179.364 176.870 0.003 0.000 1.083 140 L CA 2.829 57.696 54.840 0.044 0.000 0.790 140 L CB -1.695 40.449 42.059 0.141 0.000 0.898 140 L HN 0.198 nan 8.230 nan 0.000 0.439 141 A N -1.587 121.265 122.820 0.053 0.000 1.908 141 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 141 A C 2.185 179.791 177.584 0.038 0.000 1.181 141 A CA 1.796 53.858 52.037 0.042 0.000 0.627 141 A CB -1.683 17.346 19.000 0.048 0.000 0.818 141 A HN 0.824 nan 8.150 nan 0.000 0.445 142 W N 0.650 121.850 121.300 -0.166 0.000 2.290 142 W HA -0.323 4.337 4.660 0.000 0.000 0.318 142 W C 2.446 178.812 176.519 -0.255 0.000 1.248 142 W CA 2.900 60.133 57.345 -0.187 0.000 1.263 142 W CB -0.170 29.193 29.460 -0.163 0.000 1.147 142 W HN 0.400 nan 8.180 nan 0.000 0.494 143 A N 0.403 123.340 122.820 0.194 0.000 1.865 143 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 143 A C 1.988 179.603 177.584 0.053 0.000 1.191 143 A CA 2.299 54.458 52.037 0.202 0.000 0.623 143 A CB -1.310 17.725 19.000 0.059 0.000 0.826 143 A HN 0.443 nan 8.150 nan 0.000 0.444 144 K N 0.317 120.726 120.400 0.015 0.000 2.032 144 K HA -0.218 4.102 4.320 -0.000 0.000 0.218 144 K C 0.407 176.949 176.600 -0.097 0.000 1.054 144 K CA 1.971 58.241 56.287 -0.029 0.000 0.941 144 K CB -0.286 32.199 32.500 -0.024 0.000 0.720 144 K HN 0.594 nan 8.250 nan 0.000 0.449 145 E N -0.444 119.657 120.200 -0.164 0.000 2.346 145 E HA 0.133 4.483 4.350 -0.000 0.000 0.317 145 E C -0.234 176.108 176.600 -0.430 0.000 1.404 145 E CA 0.060 56.308 56.400 -0.253 0.000 1.534 145 E CB 0.776 30.322 29.700 -0.256 0.000 1.309 145 E HN 0.476 nan 8.360 nan 0.000 0.499 146 A N 0.198 122.828 122.820 -0.317 0.000 1.781 146 A HA 0.402 4.722 4.320 -0.000 0.000 0.180 146 A C 1.234 178.733 177.584 -0.141 0.000 1.996 146 A CA 0.261 52.081 52.037 -0.362 0.000 1.576 146 A CB 0.442 19.158 19.000 -0.473 0.000 1.609 146 A HN 0.457 nan 8.150 nan 0.000 0.304 147 G N -0.404 108.357 108.800 -0.066 0.000 2.157 147 G HA2 0.111 4.071 3.960 -0.000 0.000 0.114 147 G HA3 0.111 4.071 3.960 -0.000 0.000 0.114 147 G C -0.471 174.454 174.900 0.041 0.000 1.041 147 G CA -0.005 45.083 45.100 -0.019 0.000 0.714 147 G HN 0.841 nan 8.290 nan 0.000 0.492 148 L N 1.602 122.872 121.223 0.077 0.000 2.491 148 L HA 0.427 4.767 4.340 -0.000 0.000 0.267 148 L C 0.298 177.222 176.870 0.088 0.000 0.971 148 L CA -0.680 54.250 54.840 0.150 0.000 0.857 148 L CB 1.664 43.941 42.059 0.363 0.000 1.226 148 L HN 0.252 nan 8.230 nan 0.000 0.408 149 D N 0.862 121.179 120.400 -0.139 0.000 2.423 149 D HA 0.130 4.770 4.640 -0.000 0.000 0.212 149 D C 1.069 176.853 176.300 -0.861 0.000 1.060 149 D CA 0.846 54.684 54.000 -0.271 0.000 0.872 149 D CB 1.601 42.279 40.800 -0.203 0.000 1.012 149 D HN 0.683 nan 8.370 nan 0.000 0.503 150 G N 0.345 108.419 108.800 -1.211 0.000 2.200 150 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.145 150 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.145 150 G C 0.961 175.429 174.900 -0.719 0.000 1.021 150 G CA 0.257 44.183 45.100 -1.957 0.000 0.720 150 G HN 0.186 nan 8.290 nan 0.000 0.494 151 S N 0.106 115.567 115.700 -0.399 0.000 2.469 151 S HA 0.141 4.611 4.470 -0.000 0.000 0.238 151 S C 0.851 175.393 174.600 -0.097 0.000 0.998 151 S CA 1.612 59.698 58.200 -0.191 0.000 0.957 151 S CB 0.048 63.179 63.200 -0.115 0.000 0.764 151 S HN 0.783 nan 8.310 nan 0.000 0.514 152 E N -0.363 119.807 120.200 -0.050 0.000 2.445 152 E HA 0.353 4.703 4.350 -0.000 0.000 0.279 152 E C -1.106 175.653 176.600 0.265 0.000 1.018 152 E CA -0.661 55.792 56.400 0.088 0.000 0.816 152 E CB 1.542 31.299 29.700 0.095 0.000 1.356 152 E HN 0.134 nan 8.360 nan 0.000 0.462 153 S N 0.135 115.984 115.700 0.248 0.000 2.537 153 S HA 0.512 4.982 4.470 -0.000 0.000 0.275 153 S C -0.248 174.509 174.600 0.261 0.000 1.272 153 S CA -0.623 57.758 58.200 0.302 0.000 1.050 153 S CB 0.726 64.044 63.200 0.195 0.000 0.961 153 S HN 0.247 nan 8.310 nan 0.000 0.496 154 V N 3.965 124.035 119.914 0.260 0.000 2.540 154 V HA 0.408 4.528 4.120 -0.000 0.000 0.302 154 V C -0.526 175.633 176.094 0.108 0.000 1.035 154 V CA -0.863 61.554 62.300 0.195 0.000 0.873 154 V CB 1.509 33.479 31.823 0.246 0.000 0.992 154 V HN 0.892 nan 8.190 nan 0.000 0.428 155 L N 5.946 127.234 121.223 0.109 0.000 2.358 155 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 155 L C -0.357 176.559 176.870 0.077 0.000 1.136 155 L CA -0.055 54.832 54.840 0.078 0.000 0.970 155 L CB 0.306 42.420 42.059 0.091 0.000 1.314 155 L HN 0.516 nan 8.230 nan 0.000 0.427 156 L N 4.693 125.932 121.223 0.028 0.000 2.453 156 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 156 L C -0.133 176.748 176.870 0.018 0.000 1.182 156 L CA 0.523 55.375 54.840 0.019 0.000 0.858 156 L CB 1.205 43.201 42.059 -0.105 0.000 1.120 156 L HN 0.340 nan 8.230 nan 0.000 0.474 157 V N 2.844 122.799 119.914 0.069 0.000 2.383 157 V HA 0.377 4.497 4.120 -0.000 0.000 0.264 157 V C -0.045 176.083 176.094 0.056 0.000 1.001 157 V CA -0.525 61.813 62.300 0.063 0.000 0.828 157 V CB 0.793 32.689 31.823 0.121 0.000 1.069 157 V HN 0.821 nan 8.190 nan 0.000 0.451 158 T N 1.842 116.369 114.554 -0.044 0.000 2.924 158 T HA 0.631 4.981 4.350 -0.000 0.000 0.291 158 T C 1.224 175.852 174.700 -0.120 0.000 1.045 158 T CA 0.483 62.516 62.100 -0.112 0.000 1.015 158 T CB 2.069 70.724 68.868 -0.355 0.000 1.103 158 T HN 0.550 nan 8.240 nan 0.000 0.496 159 G N 1.799 110.534 108.800 -0.108 0.000 2.430 159 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.216 159 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.216 159 G C 0.731 175.555 174.900 -0.126 0.000 1.146 159 G CA -0.141 44.908 45.100 -0.086 0.000 0.793 159 G HN 0.808 nan 8.290 nan 0.000 0.537 160 N N 1.015 119.599 118.700 -0.194 0.000 2.406 160 N HA 0.019 4.759 4.740 -0.000 0.000 0.274 160 N C 0.989 176.374 175.510 -0.208 0.000 1.249 160 N CA -0.082 52.845 53.050 -0.205 0.000 0.951 160 N CB 0.327 38.648 38.487 -0.276 0.000 1.241 160 N HN 0.325 nan 8.380 nan 0.000 0.485 161 E N 2.282 122.394 120.200 -0.148 0.000 2.219 161 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 161 E C 1.583 178.093 176.600 -0.151 0.000 0.998 161 E CA 0.748 57.066 56.400 -0.137 0.000 0.818 161 E CB 0.074 29.715 29.700 -0.099 0.000 0.741 161 E HN 0.624 nan 8.360 nan 0.000 0.477 162 L N 0.531 121.665 121.223 -0.148 0.000 2.027 162 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 162 L C 2.280 179.037 176.870 -0.189 0.000 1.074 162 L CA 1.243 56.002 54.840 -0.135 0.000 0.745 162 L CB -0.295 41.702 42.059 -0.104 0.000 0.898 162 L HN -0.071 nan 8.230 nan 0.000 0.433 163 V N -0.407 119.342 119.914 -0.274 0.000 2.380 163 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 163 V C 2.746 178.606 176.094 -0.390 0.000 1.063 163 V CA 1.755 63.824 62.300 -0.385 0.000 1.055 163 V CB -0.774 30.668 31.823 -0.634 0.000 0.657 163 V HN 0.394 nan 8.190 nan 0.000 0.455 164 R N 0.461 120.774 120.500 -0.312 0.000 2.127 164 R HA -0.121 4.219 4.340 -0.000 0.000 0.228 164 R C 2.401 178.543 176.300 -0.264 0.000 1.125 164 R CA 1.545 57.475 56.100 -0.282 0.000 0.904 164 R CB -0.929 29.251 30.300 -0.199 0.000 0.831 164 R HN 0.373 nan 8.270 nan 0.000 0.431 165 R N 0.337 120.726 120.500 -0.185 0.000 2.270 165 R HA -0.301 4.039 4.340 -0.000 0.000 0.260 165 R C 2.008 178.218 176.300 -0.150 0.000 1.127 165 R CA 2.062 58.078 56.100 -0.139 0.000 0.969 165 R CB -1.595 28.646 30.300 -0.098 0.000 0.918 165 R HN 0.428 nan 8.270 nan 0.000 0.455 166 A N 1.288 123.995 122.820 -0.188 0.000 1.837 166 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 166 A C 2.494 179.934 177.584 -0.240 0.000 1.210 166 A CA 2.483 54.426 52.037 -0.157 0.000 0.632 166 A CB -1.074 17.833 19.000 -0.155 0.000 0.843 166 A HN 0.455 nan 8.150 nan 0.000 0.448 167 A N -1.124 121.358 122.820 -0.563 0.000 2.070 167 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 167 A C 2.089 179.486 177.584 -0.312 0.000 1.159 167 A CA 1.568 53.276 52.037 -0.548 0.000 0.656 167 A CB -0.585 17.900 19.000 -0.858 0.000 0.800 167 A HN 0.589 nan 8.150 nan 0.000 0.453 168 R N 0.074 120.422 120.500 -0.254 0.000 2.206 168 R HA -0.271 4.069 4.340 -0.000 0.000 0.240 168 R C 1.872 178.096 176.300 -0.127 0.000 1.117 168 R CA 2.397 58.397 56.100 -0.168 0.000 0.915 168 R CB -0.563 29.659 30.300 -0.131 0.000 0.888 168 R HN 0.720 nan 8.270 nan 0.000 0.432 169 N N 0.025 118.666 118.700 -0.098 0.000 2.449 169 N HA -0.063 4.677 4.740 -0.000 0.000 0.191 169 N C -0.515 174.958 175.510 -0.061 0.000 1.161 169 N CA -0.402 52.612 53.050 -0.060 0.000 0.863 169 N CB 0.115 38.583 38.487 -0.031 0.000 0.980 169 N HN 0.005 nan 8.380 nan 0.000 0.458 170 L N 2.353 123.502 121.223 -0.124 0.000 2.369 170 L HA 0.211 4.551 4.340 -0.000 0.000 0.279 170 L C -1.318 175.455 176.870 -0.161 0.000 1.108 170 L CA -1.576 53.158 54.840 -0.177 0.000 0.852 170 L CB 0.837 42.678 42.059 -0.364 0.000 1.169 170 L HN 0.017 nan 8.230 nan 0.000 0.452 171 P HA -0.224 nan 4.420 nan 0.000 0.210 171 P C 1.061 178.421 177.300 0.101 0.000 1.185 171 P CA 1.718 64.864 63.100 0.077 0.000 0.924 171 P CB -0.468 31.343 31.700 0.186 0.000 0.786 172 W N 0.143 121.483 121.300 0.067 0.000 3.124 172 W HA 0.304 4.964 4.660 -0.000 0.000 0.248 172 W C -0.748 175.824 176.519 0.088 0.000 1.323 172 W CA -0.187 57.202 57.345 0.073 0.000 1.450 172 W CB -1.315 28.190 29.460 0.074 0.000 1.108 172 W HN -0.292 nan 8.180 nan 0.000 0.717 173 V N 1.401 121.206 119.914 -0.180 0.000 2.808 173 V HA 0.246 4.366 4.120 -0.000 0.000 0.308 173 V C -0.410 175.607 176.094 -0.128 0.000 1.099 173 V CA -0.951 61.221 62.300 -0.212 0.000 0.920 173 V CB 2.386 33.921 31.823 -0.479 0.000 1.014 173 V HN -0.220 nan 8.190 nan 0.000 0.425 174 V N 3.096 122.971 119.914 -0.065 0.000 2.294 174 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 174 V C 0.635 176.683 176.094 -0.076 0.000 1.027 174 V CA -0.333 61.940 62.300 -0.045 0.000 0.823 174 V CB 1.284 33.116 31.823 0.016 0.000 1.030 174 V HN 0.958 nan 8.190 nan 0.000 0.457 175 T N 6.626 121.107 114.554 -0.121 0.000 2.751 175 T HA 0.417 4.767 4.350 -0.000 0.000 0.290 175 T C -0.680 173.960 174.700 -0.100 0.000 0.919 175 T CA 0.173 62.183 62.100 -0.150 0.000 1.136 175 T CB -0.270 68.485 68.868 -0.189 0.000 0.875 175 T HN 0.389 nan 8.240 nan 0.000 0.532 176 L N 5.397 126.571 121.223 -0.082 0.000 2.370 176 L HA 0.854 5.194 4.340 -0.000 0.000 0.266 176 L C 0.182 177.018 176.870 -0.057 0.000 1.002 176 L CA -0.495 54.313 54.840 -0.054 0.000 0.818 176 L CB 1.644 43.693 42.059 -0.018 0.000 1.325 176 L HN 0.741 nan 8.230 nan 0.000 0.418 177 A N 5.233 128.021 122.820 -0.052 0.000 2.372 177 A HA 0.610 4.930 4.320 -0.000 0.000 0.271 177 A C -2.102 175.467 177.584 -0.025 0.000 1.470 177 A CA 0.030 52.037 52.037 -0.050 0.000 0.827 177 A CB -0.654 18.316 19.000 -0.050 0.000 1.405 177 A HN 0.729 nan 8.150 nan 0.000 0.536 178 P HA 0.065 nan 4.420 nan 0.000 0.208 178 P C 0.694 177.985 177.300 -0.017 0.000 1.131 178 P CA 0.945 64.046 63.100 0.001 0.000 0.906 178 P CB -0.077 31.630 31.700 0.012 0.000 0.764 179 E N 0.236 120.422 120.200 -0.023 0.000 2.301 179 E HA -0.120 4.230 4.350 -0.000 0.000 0.202 179 E C 1.395 177.972 176.600 -0.039 0.000 1.017 179 E CA 1.208 57.588 56.400 -0.033 0.000 0.831 179 E CB -0.802 28.880 29.700 -0.030 0.000 0.742 179 E HN 0.312 nan 8.360 nan 0.000 0.491 180 G N 1.003 109.783 108.800 -0.034 0.000 4.178 180 G HA2 0.264 4.224 3.960 -0.000 0.000 0.287 180 G HA3 0.264 4.224 3.960 -0.000 0.000 0.287 180 G C -0.363 174.521 174.900 -0.026 0.000 1.293 180 G CA -0.494 44.586 45.100 -0.032 0.000 1.393 180 G HN 0.029 nan 8.290 nan 0.000 0.623 181 L N 1.958 123.155 121.223 -0.044 0.000 2.422 181 L HA 0.317 4.657 4.340 -0.000 0.000 0.256 181 L C 0.264 177.112 176.870 -0.036 0.000 1.202 181 L CA -0.957 53.855 54.840 -0.047 0.000 1.119 181 L CB -0.515 41.479 42.059 -0.108 0.000 1.383 181 L HN 0.382 nan 8.230 nan 0.000 0.411 182 N N 1.283 119.992 118.700 0.015 0.000 2.442 182 N HA 0.113 4.853 4.740 -0.000 0.000 0.265 182 N C 1.351 176.920 175.510 0.098 0.000 1.138 182 N CA -0.098 52.987 53.050 0.059 0.000 0.956 182 N CB 1.134 39.663 38.487 0.070 0.000 1.067 182 N HN 0.257 nan 8.380 nan 0.000 0.474 183 V N 0.615 120.582 119.914 0.088 0.000 2.363 183 V HA -0.353 3.767 4.120 -0.000 0.000 0.254 183 V C 1.852 178.031 176.094 0.143 0.000 1.074 183 V CA 1.584 63.937 62.300 0.088 0.000 1.069 183 V CB -1.608 30.258 31.823 0.072 0.000 0.659 183 V HN 0.759 nan 8.190 nan 0.000 0.455 184 Y N 2.442 122.774 120.300 0.052 0.000 1.993 184 Y HA -0.305 4.245 4.550 -0.000 0.000 0.237 184 Y C 2.573 178.505 175.900 0.052 0.000 1.071 184 Y CA 2.519 60.653 58.100 0.056 0.000 1.046 184 Y CB -0.882 37.603 38.460 0.041 0.000 0.949 184 Y HN 0.248 nan 8.280 nan 0.000 0.497 185 D N 0.630 121.310 120.400 0.468 0.000 2.200 185 D HA -0.296 4.344 4.640 -0.000 0.000 0.192 185 D C 2.328 178.683 176.300 0.091 0.000 1.008 185 D CA 2.328 56.487 54.000 0.265 0.000 0.872 185 D CB -0.635 40.316 40.800 0.251 0.000 0.923 185 D HN 0.562 nan 8.370 nan 0.000 0.447 186 I N 0.692 121.319 120.570 0.096 0.000 2.143 186 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 186 I C 2.427 178.573 176.117 0.048 0.000 1.068 186 I CA 1.147 62.493 61.300 0.077 0.000 1.326 186 I CB -0.311 37.737 38.000 0.080 0.000 1.028 186 I HN -0.041 nan 8.210 nan 0.000 0.412 187 V N 0.128 120.045 119.914 0.004 0.000 2.649 187 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 187 V C 2.489 178.540 176.094 -0.072 0.000 1.054 187 V CA 1.221 63.507 62.300 -0.024 0.000 1.073 187 V CB -0.849 30.950 31.823 -0.040 0.000 0.699 187 V HN 0.400 nan 8.190 nan 0.000 0.463 188 R N 1.401 121.803 120.500 -0.165 0.000 2.139 188 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 188 R C 1.338 177.620 176.300 -0.031 0.000 1.145 188 R CA 1.820 57.809 56.100 -0.185 0.000 0.976 188 R CB -0.330 29.831 30.300 -0.232 0.000 0.866 188 R HN 0.685 nan 8.270 nan 0.000 0.449 189 T N -2.684 111.881 114.554 0.018 0.000 2.902 189 T HA 0.157 4.507 4.350 -0.000 0.000 0.280 189 T C 0.808 175.549 174.700 0.069 0.000 0.992 189 T CA -0.762 61.376 62.100 0.063 0.000 1.015 189 T CB 1.810 70.730 68.868 0.086 0.000 1.044 189 T HN 0.178 nan 8.240 nan 0.000 0.520 190 E N 0.486 120.742 120.200 0.094 0.000 2.030 190 E HA 0.075 4.425 4.350 -0.000 0.000 0.189 190 E C 0.772 177.433 176.600 0.102 0.000 0.974 190 E CA 0.581 57.036 56.400 0.092 0.000 0.807 190 E CB 0.227 29.989 29.700 0.103 0.000 0.771 190 E HN 0.501 nan 8.360 nan 0.000 0.451 191 R N 0.403 120.981 120.500 0.130 0.000 2.787 191 R HA 0.534 4.874 4.340 -0.000 0.000 0.271 191 R C -0.731 175.655 176.300 0.144 0.000 0.993 191 R CA -0.645 55.537 56.100 0.137 0.000 0.993 191 R CB 1.752 32.148 30.300 0.160 0.000 1.155 191 R HN 0.024 nan 8.270 nan 0.000 0.486 192 L N 2.068 123.379 121.223 0.147 0.000 2.353 192 L HA 0.390 4.730 4.340 -0.000 0.000 0.270 192 L C -1.419 175.558 176.870 0.179 0.000 1.003 192 L CA -0.728 54.208 54.840 0.159 0.000 0.862 192 L CB 1.568 43.726 42.059 0.164 0.000 1.221 192 L HN 0.294 nan 8.230 nan 0.000 0.430 193 V N 6.591 126.617 119.914 0.186 0.000 2.347 193 V HA 0.471 4.591 4.120 -0.000 0.000 0.280 193 V C 0.054 176.280 176.094 0.220 0.000 1.021 193 V CA -0.294 62.131 62.300 0.208 0.000 0.847 193 V CB 1.509 33.471 31.823 0.232 0.000 0.990 193 V HN 0.815 nan 8.190 nan 0.000 0.444 194 M N 2.634 122.382 119.600 0.247 0.000 2.327 194 M HA 0.635 5.115 4.480 -0.000 0.000 0.298 194 M C -0.687 175.796 176.300 0.306 0.000 1.065 194 M CA -0.726 54.737 55.300 0.273 0.000 0.916 194 M CB 1.864 34.643 32.600 0.298 0.000 1.630 194 M HN 0.436 nan 8.290 nan 0.000 0.442 195 D N 2.906 123.502 120.400 0.327 0.000 2.525 195 D HA 0.030 4.670 4.640 -0.000 0.000 0.235 195 D C 0.818 177.300 176.300 0.303 0.000 1.137 195 D CA 0.277 54.492 54.000 0.358 0.000 0.868 195 D CB 0.971 41.928 40.800 0.262 0.000 1.180 195 D HN 0.868 nan 8.370 nan 0.000 0.465 196 L N 2.820 124.209 121.223 0.277 0.000 1.990 196 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 196 L C 2.282 179.318 176.870 0.277 0.000 1.072 196 L CA 1.896 56.880 54.840 0.239 0.000 0.755 196 L CB -0.766 41.391 42.059 0.163 0.000 0.889 196 L HN 0.651 nan 8.230 nan 0.000 0.432 197 D N 0.856 121.384 120.400 0.213 0.000 2.126 197 D HA -0.278 4.362 4.640 -0.000 0.000 0.190 197 D C 1.978 178.395 176.300 0.196 0.000 1.001 197 D CA 1.968 56.073 54.000 0.175 0.000 0.841 197 D CB 0.057 40.930 40.800 0.122 0.000 0.949 197 D HN 0.299 nan 8.370 nan 0.000 0.446 198 A N 0.460 123.401 122.820 0.203 0.000 1.873 198 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 198 A C 2.260 180.007 177.584 0.273 0.000 1.193 198 A CA 1.983 54.138 52.037 0.196 0.000 0.629 198 A CB -1.804 17.310 19.000 0.191 0.000 0.826 198 A HN 0.596 nan 8.150 nan 0.000 0.447 199 W N 0.523 121.909 121.300 0.143 0.000 2.338 199 W HA -0.197 4.463 4.660 0.000 0.000 0.304 199 W C 2.122 178.702 176.519 0.103 0.000 1.212 199 W CA 1.934 59.353 57.345 0.124 0.000 1.264 199 W CB -0.031 29.459 29.460 0.050 0.000 1.142 199 W HN 0.526 nan 8.180 nan 0.000 0.512 200 E N -0.594 119.842 120.200 0.395 0.000 2.409 200 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 200 E C 1.831 178.500 176.600 0.115 0.000 1.024 200 E CA 0.939 57.489 56.400 0.249 0.000 0.861 200 E CB -0.051 29.781 29.700 0.221 0.000 0.788 200 E HN 0.220 nan 8.360 nan 0.000 0.521 201 V N 0.092 120.076 119.914 0.117 0.000 2.949 201 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 201 V C 1.550 177.686 176.094 0.070 0.000 1.086 201 V CA 0.592 62.936 62.300 0.073 0.000 1.097 201 V CB -0.309 31.553 31.823 0.065 0.000 0.762 201 V HN 0.349 nan 8.190 nan 0.000 0.470 202 F N 1.562 121.423 119.950 -0.149 0.000 2.010 202 F HA -0.219 4.308 4.527 0.000 0.000 0.296 202 F C 2.501 178.132 175.800 -0.281 0.000 1.146 202 F CA 2.201 60.060 58.000 -0.236 0.000 1.181 202 F CB -0.883 37.881 39.000 -0.393 0.000 0.965 202 F HN 0.200 nan 8.300 nan 0.000 0.480 203 Q N 0.476 120.291 119.800 0.024 0.000 2.062 203 Q HA -0.297 4.043 4.340 -0.000 0.000 0.209 203 Q C 2.088 178.086 176.000 -0.003 0.000 0.996 203 Q CA 1.840 57.574 55.803 -0.115 0.000 0.859 203 Q CB -1.615 26.926 28.738 -0.328 0.000 0.920 203 Q HN 0.528 nan 8.270 nan 0.000 0.415 204 N N 0.995 119.693 118.700 -0.003 0.000 2.258 204 N HA -0.175 4.565 4.740 -0.000 0.000 0.187 204 N C 1.255 176.763 175.510 -0.002 0.000 1.012 204 N CA 0.726 53.779 53.050 0.005 0.000 0.870 204 N CB -0.038 38.460 38.487 0.018 0.000 0.977 204 N HN 0.229 nan 8.380 nan 0.000 0.434 205 R N 0.477 120.973 120.500 -0.006 0.000 2.449 205 R HA 0.170 4.510 4.340 -0.000 0.000 0.262 205 R C 0.201 176.466 176.300 -0.059 0.000 1.006 205 R CA -0.049 56.023 56.100 -0.046 0.000 1.104 205 R CB -0.205 30.042 30.300 -0.089 0.000 1.206 205 R HN 0.310 nan 8.270 nan 0.000 0.538 206 I N -6.571 113.988 120.570 -0.018 0.000 3.263 206 I HA 0.533 4.703 4.170 -0.000 0.000 0.314 206 I C 0.298 176.412 176.117 -0.006 0.000 1.269 206 I CA -1.107 60.184 61.300 -0.015 0.000 0.942 206 I CB 1.389 39.409 38.000 0.034 0.000 1.305 206 I HN -0.125 nan 8.210 nan 0.000 0.474 207 G N 0.394 109.189 108.800 -0.008 0.000 2.497 207 G HA2 0.618 4.578 3.960 -0.000 0.000 0.210 207 G HA3 0.618 4.578 3.960 -0.000 0.000 0.210 207 G C 0.432 175.331 174.900 -0.001 0.000 1.177 207 G CA 0.406 45.501 45.100 -0.008 0.000 0.822 207 G HN 1.280 nan 8.290 nan 0.000 0.550 208 G N 0.000 108.804 108.800 0.007 0.000 5.446 208 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925