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 2omd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVGMIPRVY LGHEWFGAER ILSEYQVPED CGAQVLFLGI PRNAPEDGGN DATA SEQUENCE IEALEYEAYP EMAIKEMEKI RQETIEKFGV KEVFIHHRLG LVKIGEPSFL DATA SEQUENCE VLAVGGHREE TFKACRYAVD ETKKRVPIWK KEIFK 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.192 55.300 -0.181 0.000 0.988 1 M CB 0.000 32.350 32.600 -0.417 0.000 1.302 2 E N 2.754 122.966 120.200 0.020 0.000 2.146 2 E HA 0.608 4.959 4.350 0.001 0.000 0.282 2 E C -0.860 175.794 176.600 0.091 0.000 0.989 2 E CA -0.693 55.740 56.400 0.055 0.000 0.799 2 E CB 1.957 31.677 29.700 0.032 0.000 1.088 2 E HN 0.437 nan 8.360 nan 0.000 0.397 3 V N -0.589 119.394 119.914 0.116 0.000 3.114 3 V HA 0.629 4.750 4.120 0.001 0.000 0.308 3 V C 0.817 176.949 176.094 0.064 0.000 1.168 3 V CA -0.591 61.772 62.300 0.105 0.000 1.015 3 V CB 1.496 33.409 31.823 0.151 0.000 1.050 3 V HN 0.663 nan 8.190 nan 0.000 0.433 4 G N 1.130 109.957 108.800 0.044 0.000 2.421 4 G HA2 0.131 4.092 3.960 0.001 0.000 0.217 4 G HA3 0.131 4.092 3.960 0.001 0.000 0.217 4 G C 0.336 175.248 174.900 0.020 0.000 1.143 4 G CA 1.116 46.232 45.100 0.028 0.000 0.784 4 G HN 0.938 nan 8.290 nan 0.000 0.541 5 M N 0.025 119.632 119.600 0.012 0.000 2.421 5 M HA 0.480 4.961 4.480 0.001 0.000 0.287 5 M C -1.594 174.674 176.300 -0.053 0.000 1.183 5 M CA -0.827 54.472 55.300 -0.001 0.000 0.916 5 M CB 2.263 34.866 32.600 0.004 0.000 1.701 5 M HN -0.136 nan 8.290 nan 0.000 0.470 6 I N 6.325 126.846 120.570 -0.082 0.000 2.517 6 I HA 0.205 4.376 4.170 0.001 0.000 0.285 6 I C -1.771 174.242 176.117 -0.173 0.000 1.106 6 I CA -1.450 59.673 61.300 -0.294 0.000 1.402 6 I CB 0.507 38.353 38.000 -0.256 0.000 1.399 6 I HN 0.469 nan 8.210 nan 0.000 0.535 7 P HA 0.057 nan 4.420 nan 0.000 0.268 7 P C -0.113 177.219 177.300 0.053 0.000 1.205 7 P CA -0.298 62.739 63.100 -0.105 0.000 0.771 7 P CB 0.913 32.562 31.700 -0.085 0.000 0.858 8 R N 1.498 121.949 120.500 -0.081 0.000 2.119 8 R HA 0.104 4.445 4.340 0.001 0.000 0.222 8 R C 0.361 176.720 176.300 0.098 0.000 1.088 8 R CA 0.818 56.755 56.100 -0.272 0.000 0.984 8 R CB -0.590 29.429 30.300 -0.469 0.000 0.884 8 R HN 0.335 nan 8.270 nan 0.000 0.447 9 V N 0.723 120.698 119.914 0.102 0.000 2.487 9 V HA 0.339 4.460 4.120 0.001 0.000 0.298 9 V C -1.404 174.742 176.094 0.086 0.000 1.028 9 V CA -1.033 61.359 62.300 0.153 0.000 0.860 9 V CB 1.619 33.495 31.823 0.088 0.000 0.991 9 V HN 0.108 nan 8.190 nan 0.000 0.427 10 Y N 5.795 125.999 120.300 -0.159 0.000 2.457 10 Y HA 0.798 5.349 4.550 0.001 0.000 0.343 10 Y C -1.569 174.333 175.900 0.004 0.000 0.994 10 Y CA -1.340 56.622 58.100 -0.230 0.000 1.031 10 Y CB 1.983 40.032 38.460 -0.685 0.000 1.246 10 Y HN 0.565 nan 8.280 nan 0.000 0.449 11 L N 5.804 126.511 121.223 -0.860 0.000 2.491 11 L HA 0.922 5.263 4.340 0.001 0.000 0.267 11 L C -0.858 175.531 176.870 -0.801 0.000 0.971 11 L CA 0.210 54.684 54.840 -0.610 0.000 0.857 11 L CB 1.540 43.448 42.059 -0.251 0.000 1.226 11 L HN 0.865 nan 8.230 nan 0.000 0.408 12 G N 1.843 110.208 108.800 -0.725 0.000 2.495 12 G HA2 0.255 4.216 3.960 0.001 0.000 0.294 12 G HA3 0.255 4.216 3.960 0.001 0.000 0.294 12 G C -0.620 174.277 174.900 -0.004 0.000 1.397 12 G CA -0.566 44.383 45.100 -0.253 0.000 0.790 12 G HN 0.525 nan 8.290 nan 0.000 0.486 13 H N -0.119 119.005 119.070 0.089 0.000 2.547 13 H HA 0.246 4.803 4.556 0.002 0.000 0.266 13 H C 0.993 176.405 175.328 0.139 0.000 0.988 13 H CA 0.769 56.868 56.048 0.084 0.000 1.147 13 H CB 0.516 30.302 29.762 0.039 0.000 1.365 13 H HN 0.248 nan 8.280 nan 0.000 0.589 14 E N -0.877 119.534 120.200 0.351 0.000 3.029 14 E HA 0.263 4.614 4.350 0.001 0.000 0.249 14 E C -0.588 176.244 176.600 0.387 0.000 1.089 14 E CA -0.640 55.902 56.400 0.237 0.000 1.089 14 E CB 1.268 31.009 29.700 0.067 0.000 1.428 14 E HN 0.252 nan 8.360 nan 0.000 0.555 15 W N -0.149 121.017 121.300 -0.223 0.000 3.571 15 W HA 0.164 4.825 4.660 0.001 0.000 0.294 15 W C -0.854 175.407 176.519 -0.429 0.000 1.257 15 W CA -0.473 56.756 57.345 -0.194 0.000 1.206 15 W CB 0.655 30.097 29.460 -0.030 0.000 1.325 15 W HN 0.388 nan 8.180 nan 0.000 0.546 16 F N 2.338 121.956 119.950 -0.554 0.000 2.315 16 F HA 0.430 4.958 4.527 0.001 0.000 0.284 16 F C 1.611 177.079 175.800 -0.553 0.000 1.049 16 F CA 1.846 59.570 58.000 -0.460 0.000 1.323 16 F CB -0.380 38.386 39.000 -0.392 0.000 1.113 16 F HN 0.505 nan 8.300 nan 0.000 0.544 17 G N -0.124 108.163 108.800 -0.855 0.000 2.690 17 G HA2 0.087 4.047 3.960 0.001 0.000 0.686 17 G HA3 0.087 4.047 3.960 0.001 0.000 0.686 17 G C 0.583 175.281 174.900 -0.337 0.000 1.277 17 G CA -0.512 44.250 45.100 -0.562 0.000 0.799 17 G HN 0.560 nan 8.290 nan 0.000 0.613 18 A N 0.296 122.990 122.820 -0.211 0.000 1.902 18 A HA 0.048 4.369 4.320 0.001 0.000 0.217 18 A C 2.130 179.606 177.584 -0.180 0.000 1.181 18 A CA 2.517 54.423 52.037 -0.219 0.000 0.623 18 A CB -0.459 18.452 19.000 -0.149 0.000 0.818 18 A HN 0.969 nan 8.150 nan 0.000 0.443 19 E N -0.554 119.579 120.200 -0.112 0.000 2.058 19 E HA -0.182 4.169 4.350 0.001 0.000 0.194 19 E C 2.204 178.747 176.600 -0.096 0.000 0.997 19 E CA 1.562 57.911 56.400 -0.085 0.000 0.801 19 E CB -0.249 29.423 29.700 -0.046 0.000 0.746 19 E HN 0.641 nan 8.360 nan 0.000 0.450 20 R N 0.375 120.816 120.500 -0.098 0.000 2.075 20 R HA -0.062 4.279 4.340 0.001 0.000 0.232 20 R C 2.206 178.430 176.300 -0.127 0.000 1.126 20 R CA 1.144 57.197 56.100 -0.079 0.000 0.963 20 R CB -0.214 30.066 30.300 -0.034 0.000 0.858 20 R HN 0.174 nan 8.270 nan 0.000 0.435 21 I N 0.688 121.118 120.570 -0.233 0.000 2.179 21 I HA -0.300 3.871 4.170 0.001 0.000 0.242 21 I C 2.156 178.110 176.117 -0.272 0.000 1.088 21 I CA 1.206 62.283 61.300 -0.372 0.000 1.357 21 I CB -0.207 37.379 38.000 -0.690 0.000 1.051 21 I HN 0.233 nan 8.210 nan 0.000 0.409 22 L N -0.196 120.890 121.223 -0.230 0.000 2.083 22 L HA -0.210 4.131 4.340 0.001 0.000 0.209 22 L C 2.730 179.562 176.870 -0.064 0.000 1.083 22 L CA 1.373 56.131 54.840 -0.137 0.000 0.752 22 L CB -0.517 41.463 42.059 -0.131 0.000 0.899 22 L HN 0.277 nan 8.230 nan 0.000 0.433 23 S N -0.324 115.334 115.700 -0.070 0.000 2.371 23 S HA -0.157 4.314 4.470 0.001 0.000 0.224 23 S C 1.808 176.389 174.600 -0.032 0.000 1.029 23 S CA 1.219 59.392 58.200 -0.045 0.000 0.978 23 S CB 0.012 63.187 63.200 -0.043 0.000 0.833 23 S HN 0.446 nan 8.310 nan 0.000 0.466 24 E N -0.903 119.280 120.200 -0.029 0.000 2.170 24 E HA 0.026 4.377 4.350 0.001 0.000 0.191 24 E C -0.077 176.534 176.600 0.019 0.000 0.981 24 E CA 0.032 56.426 56.400 -0.010 0.000 0.830 24 E CB -0.035 29.660 29.700 -0.008 0.000 0.775 24 E HN 0.649 nan 8.360 nan 0.000 0.470 25 Y N 2.981 123.226 120.300 -0.092 0.000 2.544 25 Y HA -0.044 4.507 4.550 0.002 0.000 0.330 25 Y C -0.166 175.713 175.900 -0.035 0.000 1.136 25 Y CA -0.251 57.821 58.100 -0.046 0.000 1.417 25 Y CB 0.433 38.843 38.460 -0.083 0.000 1.229 25 Y HN -0.138 nan 8.280 nan 0.000 0.532 26 Q N 5.982 125.389 119.800 -0.655 0.000 2.322 26 Q HA 0.259 4.600 4.340 0.001 0.000 0.256 26 Q C -0.607 174.943 176.000 -0.750 0.000 0.960 26 Q CA -0.554 54.943 55.803 -0.509 0.000 0.934 26 Q CB 1.395 29.944 28.738 -0.315 0.000 1.200 26 Q HN 0.558 nan 8.270 nan 0.000 0.435 27 V N 5.698 125.387 119.914 -0.376 0.000 2.529 27 V HA 0.083 4.203 4.120 0.001 0.000 0.292 27 V C -1.796 174.211 176.094 -0.145 0.000 1.028 27 V CA -0.986 61.208 62.300 -0.176 0.000 1.074 27 V CB 0.151 31.968 31.823 -0.012 0.000 0.958 27 V HN 0.585 nan 8.190 nan 0.000 0.481 28 P HA 0.151 nan 4.420 nan 0.000 0.271 28 P C 0.887 178.163 177.300 -0.040 0.000 1.218 28 P CA -0.286 62.777 63.100 -0.062 0.000 0.780 28 P CB 0.581 32.271 31.700 -0.016 0.000 0.901 29 E N 1.273 121.449 120.200 -0.039 0.000 2.267 29 E HA -0.203 4.148 4.350 0.001 0.000 0.197 29 E C 0.761 177.344 176.600 -0.027 0.000 0.998 29 E CA 1.232 57.613 56.400 -0.032 0.000 0.830 29 E CB -0.106 29.577 29.700 -0.028 0.000 0.751 29 E HN 0.603 nan 8.360 nan 0.000 0.491 30 D N -0.516 119.872 120.400 -0.020 0.000 2.339 30 D HA -0.026 4.615 4.640 0.001 0.000 0.217 30 D C 0.120 176.399 176.300 -0.036 0.000 1.050 30 D CA -0.112 53.876 54.000 -0.020 0.000 0.856 30 D CB -0.356 40.442 40.800 -0.002 0.000 0.922 30 D HN -0.043 nan 8.370 nan 0.000 0.518 31 C N 0.283 119.565 119.300 -0.030 0.000 2.329 31 C HA 0.764 5.225 4.460 0.001 0.000 0.329 31 C C 1.410 176.365 174.990 -0.058 0.000 1.275 31 C CA -0.468 58.529 59.018 -0.034 0.000 1.726 31 C CB 1.095 28.849 27.740 0.023 0.000 2.291 31 C HN 0.447 nan 8.230 nan 0.000 0.514 32 G N 1.069 109.808 108.800 -0.101 0.000 3.596 32 G HA2 0.560 4.521 3.960 0.001 0.000 0.274 32 G HA3 0.560 4.521 3.960 0.001 0.000 0.274 32 G C 0.001 174.861 174.900 -0.066 0.000 1.007 32 G CA 0.522 45.566 45.100 -0.095 0.000 0.825 32 G HN 1.050 nan 8.290 nan 0.000 0.508 33 A N 0.082 122.870 122.820 -0.054 0.000 2.520 33 A HA 0.832 5.153 4.320 0.001 0.000 0.298 33 A C -1.118 176.425 177.584 -0.068 0.000 1.051 33 A CA -0.550 51.456 52.037 -0.053 0.000 0.690 33 A CB 1.671 20.650 19.000 -0.035 0.000 1.281 33 A HN 0.127 nan 8.150 nan 0.000 0.402 34 Q N 0.596 120.332 119.800 -0.107 0.000 2.305 34 Q HA 0.612 4.953 4.340 0.001 0.000 0.271 34 Q C -1.594 174.268 176.000 -0.231 0.000 1.046 34 Q CA -0.752 54.970 55.803 -0.135 0.000 0.798 34 Q CB 2.972 31.651 28.738 -0.097 0.000 1.286 34 Q HN 0.511 nan 8.270 nan 0.000 0.435 35 V N 3.386 123.134 119.914 -0.277 0.000 2.443 35 V HA 0.433 4.554 4.120 0.001 0.000 0.293 35 V C -1.092 174.865 176.094 -0.229 0.000 1.021 35 V CA -0.695 61.380 62.300 -0.374 0.000 0.848 35 V CB 1.707 33.160 31.823 -0.617 0.000 0.998 35 V HN 0.593 nan 8.190 nan 0.000 0.424 36 L N 5.632 126.748 121.223 -0.177 0.000 2.322 36 L HA 0.757 5.098 4.340 0.001 0.000 0.281 36 L C -1.168 175.673 176.870 -0.048 0.000 1.014 36 L CA -0.192 54.568 54.840 -0.134 0.000 0.815 36 L CB 1.528 43.488 42.059 -0.165 0.000 1.247 36 L HN 0.559 nan 8.230 nan 0.000 0.421 37 F N 5.718 125.556 119.950 -0.187 0.000 2.495 37 F HA 0.715 5.243 4.527 0.002 0.000 0.327 37 F C -1.644 174.044 175.800 -0.186 0.000 1.103 37 F CA -0.788 57.116 58.000 -0.161 0.000 0.949 37 F CB 1.347 40.242 39.000 -0.175 0.000 1.142 37 F HN 0.325 nan 8.300 nan 0.000 0.457 38 L N 5.841 126.403 121.223 -1.103 0.000 2.376 38 L HA 0.552 4.893 4.340 0.001 0.000 0.275 38 L C 0.115 176.305 176.870 -1.134 0.000 0.987 38 L CA -0.993 53.362 54.840 -0.808 0.000 0.828 38 L CB 1.807 43.640 42.059 -0.377 0.000 1.249 38 L HN 0.860 nan 8.230 nan 0.000 0.409 39 G N 4.380 112.776 108.800 -0.673 0.000 2.322 39 G HA2 0.691 4.652 3.960 0.001 0.000 0.309 39 G HA3 0.691 4.652 3.960 0.001 0.000 0.309 39 G C -0.693 174.158 174.900 -0.082 0.000 1.121 39 G CA -0.260 44.732 45.100 -0.179 0.000 0.886 39 G HN 0.450 nan 8.290 nan 0.000 0.447 40 I N 3.101 123.643 120.570 -0.046 0.000 2.498 40 I HA 0.281 4.452 4.170 0.001 0.000 0.290 40 I C -2.258 173.875 176.117 0.026 0.000 1.032 40 I CA -2.198 59.083 61.300 -0.032 0.000 1.073 40 I CB 2.899 40.863 38.000 -0.061 0.000 1.251 40 I HN 0.260 nan 8.210 nan 0.000 0.426 41 P HA 0.177 nan 4.420 nan 0.000 0.264 41 P C -0.800 176.506 177.300 0.010 0.000 1.193 41 P CA 0.006 63.130 63.100 0.040 0.000 0.763 41 P CB 0.429 32.141 31.700 0.020 0.000 0.810 42 R N 2.502 123.011 120.500 0.015 0.000 2.720 42 R HA 0.444 4.785 4.340 0.001 0.000 0.272 42 R C 0.062 176.363 176.300 0.001 0.000 0.991 42 R CA -0.698 55.409 56.100 0.011 0.000 1.010 42 R CB 0.936 31.252 30.300 0.027 0.000 1.141 42 R HN 0.294 nan 8.270 nan 0.000 0.494 43 N N 0.459 119.162 118.700 0.006 0.000 2.723 43 N HA 0.196 4.937 4.740 0.001 0.000 0.290 43 N C -1.390 174.132 175.510 0.021 0.000 1.882 43 N CA -0.188 52.868 53.050 0.010 0.000 0.851 43 N CB 0.949 39.439 38.487 0.005 0.000 1.234 43 N HN 0.701 nan 8.380 nan 0.000 0.491 44 A N 1.084 123.919 122.820 0.026 0.000 2.386 44 A HA 0.394 4.715 4.320 0.001 0.000 0.248 44 A C -1.183 176.419 177.584 0.031 0.000 1.082 44 A CA -0.977 51.077 52.037 0.028 0.000 0.789 44 A CB 0.260 19.278 19.000 0.030 0.000 1.025 44 A HN 0.404 nan 8.150 nan 0.000 0.490 45 P HA -0.233 nan 4.420 nan 0.000 0.217 45 P C 1.157 178.474 177.300 0.028 0.000 1.148 45 P CA 1.796 64.912 63.100 0.026 0.000 0.828 45 P CB 0.080 31.792 31.700 0.020 0.000 0.783 46 E N -0.747 119.470 120.200 0.029 0.000 2.338 46 E HA -0.163 4.188 4.350 0.001 0.000 0.197 46 E C 0.573 177.194 176.600 0.036 0.000 1.007 46 E CA 1.005 57.422 56.400 0.029 0.000 0.849 46 E CB -0.664 29.053 29.700 0.028 0.000 0.774 46 E HN 0.307 nan 8.360 nan 0.000 0.506 47 D N -0.111 120.316 120.400 0.046 0.000 2.368 47 D HA 0.130 4.771 4.640 0.001 0.000 0.218 47 D C 1.024 177.375 176.300 0.084 0.000 1.112 47 D CA 0.647 54.687 54.000 0.067 0.000 0.834 47 D CB 1.187 42.030 40.800 0.072 0.000 0.953 47 D HN 0.431 nan 8.370 nan 0.000 0.505 48 G N 0.707 109.542 108.800 0.058 0.000 2.254 48 G HA2 -0.265 3.696 3.960 0.001 0.000 0.225 48 G HA3 -0.265 3.696 3.960 0.001 0.000 0.225 48 G C 1.141 176.074 174.900 0.056 0.000 1.003 48 G CA 0.054 45.185 45.100 0.051 0.000 0.622 48 G HN 0.689 nan 8.290 nan 0.000 0.507 49 G N 0.033 108.872 108.800 0.066 0.000 2.203 49 G HA2 -0.355 3.606 3.960 0.001 0.000 0.263 49 G HA3 -0.355 3.606 3.960 0.001 0.000 0.263 49 G C 0.471 175.412 174.900 0.069 0.000 1.012 49 G CA 1.294 46.427 45.100 0.055 0.000 0.749 49 G HN 1.289 nan 8.290 nan 0.000 0.512 50 N N -0.503 118.268 118.700 0.119 0.000 2.204 50 N HA 0.216 4.957 4.740 0.001 0.000 0.219 50 N C 0.522 176.162 175.510 0.217 0.000 1.151 50 N CA -0.391 52.752 53.050 0.155 0.000 0.867 50 N CB 0.178 38.759 38.487 0.157 0.000 1.043 50 N HN 0.428 nan 8.380 nan 0.000 0.516 51 I N 1.373 122.018 120.570 0.124 0.000 2.396 51 I HA 0.026 4.196 4.170 0.001 0.000 0.289 51 I C 1.391 177.483 176.117 -0.043 0.000 1.056 51 I CA 0.101 61.388 61.300 -0.022 0.000 1.365 51 I CB 1.477 39.427 38.000 -0.083 0.000 1.407 51 I HN 0.187 nan 8.210 nan 0.000 0.509 52 E N 5.414 125.568 120.200 -0.076 0.000 2.307 52 E HA 0.299 4.650 4.350 0.001 0.000 0.195 52 E C 0.248 176.798 176.600 -0.084 0.000 0.975 52 E CA 0.195 56.562 56.400 -0.055 0.000 0.878 52 E CB 0.615 30.296 29.700 -0.031 0.000 0.845 52 E HN 0.798 nan 8.360 nan 0.000 0.488 53 A N -0.071 122.666 122.820 -0.138 0.000 2.544 53 A HA 0.540 4.861 4.320 0.001 0.000 0.291 53 A C -1.891 175.565 177.584 -0.214 0.000 1.055 53 A CA -0.786 51.166 52.037 -0.141 0.000 0.651 53 A CB 0.693 19.628 19.000 -0.109 0.000 1.296 53 A HN 0.113 nan 8.150 nan 0.000 0.431 54 L N 0.566 121.655 121.223 -0.223 0.000 2.354 54 L HA 0.645 4.986 4.340 0.001 0.000 0.269 54 L C -0.249 176.405 176.870 -0.361 0.000 1.005 54 L CA -0.641 53.982 54.840 -0.361 0.000 0.819 54 L CB 1.999 43.755 42.059 -0.506 0.000 1.311 54 L HN 0.785 nan 8.230 nan 0.000 0.423 55 E N 1.854 121.817 120.200 -0.396 0.000 2.165 55 E HA 0.312 4.663 4.350 0.001 0.000 0.266 55 E C -1.823 174.547 176.600 -0.383 0.000 0.889 55 E CA -0.570 55.666 56.400 -0.272 0.000 0.756 55 E CB 1.472 31.073 29.700 -0.164 0.000 1.131 55 E HN 0.312 nan 8.360 nan 0.000 0.411 56 Y N 2.130 122.304 120.300 -0.211 0.000 2.342 56 Y HA 0.305 4.856 4.550 0.001 0.000 0.334 56 Y C 0.775 176.396 175.900 -0.466 0.000 1.067 56 Y CA -0.427 57.480 58.100 -0.322 0.000 1.128 56 Y CB 1.294 39.607 38.460 -0.246 0.000 1.200 56 Y HN 0.327 nan 8.280 nan 0.000 0.464 57 E N 1.315 121.133 120.200 -0.637 0.000 2.378 57 E HA 0.892 5.243 4.350 0.001 0.000 0.265 57 E C -1.098 174.641 176.600 -1.436 0.000 0.932 57 E CA -1.035 54.833 56.400 -0.887 0.000 0.795 57 E CB 2.434 31.631 29.700 -0.837 0.000 1.296 57 E HN 0.644 nan 8.360 nan 0.000 0.438 58 A N 0.295 122.417 122.820 -1.164 0.000 2.511 58 A HA 0.529 4.850 4.320 0.001 0.000 0.293 58 A C -2.024 175.384 177.584 -0.293 0.000 1.098 58 A CA -0.714 50.752 52.037 -0.952 0.000 0.643 58 A CB 0.593 19.286 19.000 -0.512 0.000 1.302 58 A HN 0.435 nan 8.150 nan 0.000 0.446 59 Y N 0.780 121.118 120.300 0.062 0.000 2.804 59 Y HA 0.369 4.920 4.550 0.001 0.000 0.330 59 Y C -1.897 174.014 175.900 0.019 0.000 1.092 59 Y CA -2.313 55.855 58.100 0.113 0.000 1.315 59 Y CB 0.071 38.628 38.460 0.162 0.000 1.188 59 Y HN 0.443 nan 8.280 nan 0.000 0.512 60 P HA -0.274 nan 4.420 nan 0.000 0.216 60 P C 1.419 178.745 177.300 0.044 0.000 1.167 60 P CA 2.034 65.156 63.100 0.036 0.000 0.933 60 P CB 0.512 32.234 31.700 0.037 0.000 0.793 61 E N -1.154 119.083 120.200 0.062 0.000 2.038 61 E HA -0.180 4.171 4.350 0.001 0.000 0.195 61 E C 2.064 178.696 176.600 0.053 0.000 1.000 61 E CA 1.414 57.842 56.400 0.047 0.000 0.803 61 E CB -0.490 29.234 29.700 0.040 0.000 0.750 61 E HN 0.239 nan 8.360 nan 0.000 0.448 62 M N 0.235 119.884 119.600 0.081 0.000 2.108 62 M HA -0.189 4.292 4.480 0.001 0.000 0.261 62 M C 2.493 178.843 176.300 0.082 0.000 1.066 62 M CA 1.553 56.905 55.300 0.087 0.000 1.107 62 M CB -0.306 32.373 32.600 0.131 0.000 1.356 62 M HN 0.109 nan 8.290 nan 0.000 0.406 63 A N 0.376 123.246 122.820 0.083 0.000 1.877 63 A HA -0.164 4.156 4.320 0.001 0.000 0.216 63 A C 2.160 179.755 177.584 0.018 0.000 1.186 63 A CA 1.512 53.569 52.037 0.034 0.000 0.620 63 A CB -0.890 18.097 19.000 -0.023 0.000 0.822 63 A HN 0.509 nan 8.150 nan 0.000 0.443 64 I N -0.799 119.778 120.570 0.012 0.000 2.361 64 I HA -0.244 3.926 4.170 0.001 0.000 0.251 64 I C 2.304 178.440 176.117 0.032 0.000 1.133 64 I CA 1.512 62.821 61.300 0.015 0.000 1.413 64 I CB -0.104 37.896 38.000 -0.000 0.000 1.073 64 I HN 0.285 nan 8.210 nan 0.000 0.424 65 K N 0.089 120.509 120.400 0.034 0.000 2.057 65 K HA -0.240 4.080 4.320 0.001 0.000 0.206 65 K C 2.011 178.637 176.600 0.043 0.000 1.050 65 K CA 1.543 57.852 56.287 0.036 0.000 0.935 65 K CB -0.111 32.410 32.500 0.034 0.000 0.715 65 K HN 0.178 nan 8.250 nan 0.000 0.439 66 E N 0.982 121.209 120.200 0.045 0.000 2.150 66 E HA -0.091 4.260 4.350 0.001 0.000 0.193 66 E C 1.823 178.457 176.600 0.057 0.000 0.985 66 E CA 1.202 57.631 56.400 0.049 0.000 0.814 66 E CB 0.030 29.757 29.700 0.046 0.000 0.752 66 E HN 0.177 nan 8.360 nan 0.000 0.466 67 M N -0.057 119.579 119.600 0.060 0.000 2.086 67 M HA -0.148 4.333 4.480 0.001 0.000 0.261 67 M C 2.161 178.514 176.300 0.089 0.000 1.067 67 M CA 1.836 57.189 55.300 0.087 0.000 1.116 67 M CB -0.185 32.474 32.600 0.098 0.000 1.348 67 M HN 0.006 nan 8.290 nan 0.000 0.407 68 E N 0.866 121.107 120.200 0.068 0.000 2.153 68 E HA -0.200 4.151 4.350 0.001 0.000 0.194 68 E C 1.779 178.416 176.600 0.061 0.000 0.988 68 E CA 1.520 57.954 56.400 0.057 0.000 0.811 68 E CB -0.141 29.583 29.700 0.040 0.000 0.746 68 E HN 0.355 nan 8.360 nan 0.000 0.466 69 K N -0.014 120.424 120.400 0.064 0.000 2.057 69 K HA -0.083 4.238 4.320 0.001 0.000 0.206 69 K C 2.134 178.795 176.600 0.101 0.000 1.050 69 K CA 1.483 57.812 56.287 0.070 0.000 0.935 69 K CB -0.205 32.332 32.500 0.062 0.000 0.715 69 K HN 0.208 nan 8.250 nan 0.000 0.439 70 I N 0.761 121.398 120.570 0.112 0.000 2.226 70 I HA -0.266 3.905 4.170 0.001 0.000 0.245 70 I C 2.715 178.950 176.117 0.196 0.000 1.100 70 I CA 1.064 62.461 61.300 0.160 0.000 1.374 70 I CB -0.264 37.806 38.000 0.117 0.000 1.057 70 I HN 0.245 nan 8.210 nan 0.000 0.413 71 R N 1.032 121.614 120.500 0.138 0.000 2.081 71 R HA -0.262 4.079 4.340 0.001 0.000 0.235 71 R C 2.335 178.694 176.300 0.098 0.000 1.131 71 R CA 1.943 58.110 56.100 0.111 0.000 0.960 71 R CB -0.323 30.013 30.300 0.060 0.000 0.856 71 R HN 0.391 nan 8.270 nan 0.000 0.436 72 Q N 0.394 120.243 119.800 0.082 0.000 2.050 72 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 72 Q C 1.715 177.760 176.000 0.075 0.000 0.980 72 Q CA 2.083 57.922 55.803 0.061 0.000 0.840 72 Q CB 0.030 28.797 28.738 0.048 0.000 0.898 72 Q HN 0.518 nan 8.270 nan 0.000 0.424 73 E N -0.582 119.690 120.200 0.120 0.000 2.077 73 E HA -0.159 4.192 4.350 0.001 0.000 0.193 73 E C 2.024 178.677 176.600 0.088 0.000 0.989 73 E CA 1.706 58.178 56.400 0.121 0.000 0.800 73 E CB 0.002 29.856 29.700 0.257 0.000 0.746 73 E HN 0.406 nan 8.360 nan 0.000 0.452 74 T N 1.363 116.053 114.554 0.227 0.000 2.684 74 T HA -0.157 4.194 4.350 0.001 0.000 0.267 74 T C 1.993 176.822 174.700 0.216 0.000 1.036 74 T CA 1.055 63.324 62.100 0.281 0.000 1.148 74 T CB -0.234 68.820 68.868 0.311 0.000 0.863 74 T HN 0.106 nan 8.240 nan 0.000 0.436 75 I N 0.988 121.631 120.570 0.120 0.000 2.142 75 I HA -0.182 3.989 4.170 0.001 0.000 0.240 75 I C 2.698 178.839 176.117 0.040 0.000 1.078 75 I CA 1.504 62.850 61.300 0.077 0.000 1.343 75 I CB -0.415 37.609 38.000 0.039 0.000 1.046 75 I HN 0.342 nan 8.210 nan 0.000 0.405 76 E N 0.722 120.924 120.200 0.003 0.000 2.051 76 E HA -0.254 4.097 4.350 0.001 0.000 0.192 76 E C 2.176 178.703 176.600 -0.122 0.000 0.991 76 E CA 1.182 57.556 56.400 -0.043 0.000 0.799 76 E CB -0.074 29.602 29.700 -0.040 0.000 0.748 76 E HN 0.337 nan 8.360 nan 0.000 0.449 77 K N -0.022 120.241 120.400 -0.228 0.000 2.057 77 K HA -0.093 4.227 4.320 0.001 0.000 0.207 77 K C 1.391 177.579 176.600 -0.687 0.000 1.049 77 K CA 1.263 57.222 56.287 -0.547 0.000 0.931 77 K CB 0.030 31.971 32.500 -0.932 0.000 0.714 77 K HN 0.054 nan 8.250 nan 0.000 0.440 78 F N -1.184 118.693 119.950 -0.122 0.000 2.704 78 F HA 0.283 4.810 4.527 0.001 0.000 0.304 78 F C 1.142 176.925 175.800 -0.029 0.000 1.094 78 F CA 0.163 58.120 58.000 -0.072 0.000 1.275 78 F CB 0.847 39.807 39.000 -0.067 0.000 1.073 78 F HN 0.097 nan 8.300 nan 0.000 0.586 79 G N 1.678 110.532 108.800 0.090 0.000 2.221 79 G HA2 -0.238 3.723 3.960 0.001 0.000 0.265 79 G HA3 -0.238 3.723 3.960 0.001 0.000 0.265 79 G C 0.210 175.164 174.900 0.089 0.000 1.041 79 G CA 0.202 45.343 45.100 0.068 0.000 0.807 79 G HN 0.416 nan 8.290 nan 0.000 0.502 80 V N -3.015 116.962 119.914 0.106 0.000 3.214 80 V HA 0.797 4.918 4.120 0.001 0.000 0.306 80 V C 1.594 177.722 176.094 0.056 0.000 1.078 80 V CA 0.352 62.699 62.300 0.079 0.000 1.077 80 V CB 1.371 33.234 31.823 0.065 0.000 1.121 80 V HN 0.228 nan 8.190 nan 0.000 0.468 81 K N 0.362 120.793 120.400 0.052 0.000 2.137 81 K HA 0.159 4.479 4.320 0.001 0.000 0.202 81 K C 0.612 177.237 176.600 0.042 0.000 1.052 81 K CA 1.438 57.758 56.287 0.054 0.000 0.961 81 K CB 0.091 32.638 32.500 0.079 0.000 0.741 81 K HN 0.948 nan 8.250 nan 0.000 0.452 82 E N -1.242 118.972 120.200 0.022 0.000 2.390 82 E HA 0.464 4.815 4.350 0.001 0.000 0.280 82 E C -1.945 174.606 176.600 -0.081 0.000 0.992 82 E CA -0.837 55.532 56.400 -0.051 0.000 0.790 82 E CB 2.100 31.773 29.700 -0.045 0.000 1.248 82 E HN -0.148 nan 8.360 nan 0.000 0.447 83 V N 3.334 123.155 119.914 -0.155 0.000 2.733 83 V HA 0.547 4.667 4.120 0.001 0.000 0.306 83 V C -1.100 174.884 176.094 -0.183 0.000 1.084 83 V CA -0.649 61.602 62.300 -0.081 0.000 0.905 83 V CB 1.411 33.229 31.823 -0.008 0.000 1.010 83 V HN 0.627 nan 8.190 nan 0.000 0.424 84 F N 4.594 124.456 119.950 -0.147 0.000 2.469 84 F HA 0.713 5.241 4.527 0.001 0.000 0.332 84 F C 0.108 175.873 175.800 -0.059 0.000 1.103 84 F CA -0.620 57.293 58.000 -0.145 0.000 0.979 84 F CB 1.823 40.607 39.000 -0.361 0.000 1.137 84 F HN 0.223 nan 8.300 nan 0.000 0.463 85 I N 3.560 124.304 120.570 0.289 0.000 2.503 85 I HA 0.285 4.456 4.170 0.001 0.000 0.282 85 I C -0.936 175.525 176.117 0.572 0.000 1.059 85 I CA -0.349 61.151 61.300 0.333 0.000 1.081 85 I CB 1.304 39.481 38.000 0.295 0.000 1.210 85 I HN 0.649 nan 8.210 nan 0.000 0.450 86 H N 4.021 123.282 119.070 0.318 0.000 2.622 86 H HA 0.549 5.106 4.556 0.001 0.000 0.363 86 H C -1.350 174.383 175.328 0.675 0.000 1.151 86 H CA -0.965 55.342 56.048 0.431 0.000 1.184 86 H CB 2.966 32.857 29.762 0.214 0.000 1.643 86 H HN 0.552 nan 8.280 nan 0.000 0.531 87 H N 0.977 120.430 119.070 0.639 0.000 2.954 87 H HA 0.299 4.856 4.556 0.001 0.000 0.361 87 H C -0.771 174.650 175.328 0.154 0.000 1.122 87 H CA -0.780 55.495 56.048 0.378 0.000 1.217 87 H CB 1.375 31.171 29.762 0.058 0.000 1.776 87 H HN 0.525 nan 8.280 nan 0.000 0.533 88 R N 3.503 123.973 120.500 -0.050 0.000 2.560 88 R HA 0.449 4.790 4.340 0.001 0.000 0.270 88 R C -0.681 175.530 176.300 -0.148 0.000 1.074 88 R CA -0.648 55.358 56.100 -0.157 0.000 1.140 88 R CB 1.049 31.037 30.300 -0.520 0.000 1.073 88 R HN 0.391 nan 8.270 nan 0.000 0.527 89 L N 0.181 121.235 121.223 -0.281 0.000 2.323 89 L HA 0.584 4.925 4.340 0.001 0.000 0.265 89 L C 0.633 177.203 176.870 -0.500 0.000 1.012 89 L CA -0.435 54.134 54.840 -0.452 0.000 0.820 89 L CB 2.102 43.715 42.059 -0.743 0.000 1.334 89 L HN 0.946 nan 8.230 nan 0.000 0.427 90 G N 0.977 109.600 108.800 -0.295 0.000 2.615 90 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 90 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 90 G C -0.828 174.064 174.900 -0.014 0.000 1.339 90 G CA -0.848 44.218 45.100 -0.057 0.000 0.884 90 G HN 0.485 nan 8.290 nan 0.000 0.559 91 L N -0.054 121.170 121.223 0.002 0.000 2.416 91 L HA 0.501 4.842 4.340 0.001 0.000 0.272 91 L C 0.276 177.128 176.870 -0.031 0.000 1.161 91 L CA -0.435 54.389 54.840 -0.027 0.000 0.845 91 L CB 1.011 43.055 42.059 -0.025 0.000 1.119 91 L HN 0.483 nan 8.230 nan 0.000 0.464 92 V N 3.902 123.795 119.914 -0.036 0.000 2.569 92 V HA 0.259 4.380 4.120 0.001 0.000 0.301 92 V C -0.037 176.022 176.094 -0.058 0.000 1.044 92 V CA -1.061 61.212 62.300 -0.044 0.000 0.874 92 V CB 1.773 33.616 31.823 0.034 0.000 1.002 92 V HN 0.650 nan 8.190 nan 0.000 0.424 93 K N 3.474 123.834 120.400 -0.066 0.000 2.319 93 K HA 0.384 4.705 4.320 0.001 0.000 0.265 93 K C -0.060 176.508 176.600 -0.054 0.000 1.000 93 K CA -0.562 55.690 56.287 -0.058 0.000 0.943 93 K CB 0.664 33.135 32.500 -0.049 0.000 0.950 93 K HN 0.415 nan 8.250 nan 0.000 0.485 94 I N 1.872 122.413 120.570 -0.049 0.000 2.710 94 I HA -0.089 4.082 4.170 0.001 0.000 0.286 94 I C 1.568 177.665 176.117 -0.033 0.000 1.181 94 I CA 1.269 62.546 61.300 -0.038 0.000 1.430 94 I CB -0.190 37.791 38.000 -0.032 0.000 1.367 94 I HN 1.056 nan 8.210 nan 0.000 0.577 95 G N 5.485 114.266 108.800 -0.031 0.000 2.217 95 G HA2 -0.210 3.751 3.960 0.001 0.000 0.246 95 G HA3 -0.210 3.751 3.960 0.001 0.000 0.246 95 G C 0.193 175.066 174.900 -0.044 0.000 0.990 95 G CA -0.335 44.746 45.100 -0.032 0.000 0.627 95 G HN 0.620 nan 8.290 nan 0.000 0.522 96 E N 1.536 121.700 120.200 -0.061 0.000 2.175 96 E HA 0.431 4.782 4.350 0.001 0.000 0.278 96 E C -2.686 173.836 176.600 -0.131 0.000 0.969 96 E CA -2.095 54.251 56.400 -0.089 0.000 0.796 96 E CB 1.665 31.296 29.700 -0.115 0.000 1.104 96 E HN 0.110 nan 8.360 nan 0.000 0.395 97 P HA -0.058 nan 4.420 nan 0.000 0.267 97 P C 0.223 177.289 177.300 -0.390 0.000 1.205 97 P CA 0.323 63.333 63.100 -0.151 0.000 0.765 97 P CB 0.706 32.413 31.700 0.012 0.000 0.828 98 S N 2.323 117.797 115.700 -0.376 0.000 2.559 98 S HA 0.271 4.742 4.470 0.001 0.000 0.226 98 S C -0.037 174.107 174.600 -0.760 0.000 1.030 98 S CA -0.028 57.766 58.200 -0.678 0.000 0.956 98 S CB -0.044 62.833 63.200 -0.538 0.000 0.900 98 S HN 0.319 nan 8.310 nan 0.000 0.510 99 F N 1.515 121.169 119.950 -0.494 0.000 2.561 99 F HA 0.763 5.290 4.527 0.001 0.000 0.313 99 F C -1.492 174.367 175.800 0.098 0.000 1.126 99 F CA -2.126 55.721 58.000 -0.256 0.000 0.918 99 F CB 1.964 40.845 39.000 -0.197 0.000 1.199 99 F HN 0.163 nan 8.300 nan 0.000 0.444 100 L N 6.781 128.011 121.223 0.011 0.000 2.436 100 L HA 0.856 5.197 4.340 0.001 0.000 0.268 100 L C -1.939 174.750 176.870 -0.301 0.000 0.974 100 L CA -0.590 54.146 54.840 -0.174 0.000 0.826 100 L CB 1.952 43.994 42.059 -0.028 0.000 1.291 100 L HN 0.439 nan 8.230 nan 0.000 0.406 101 V N 5.508 125.249 119.914 -0.288 0.000 2.569 101 V HA 0.479 4.600 4.120 0.001 0.000 0.301 101 V C -0.971 175.048 176.094 -0.125 0.000 1.044 101 V CA -0.475 61.722 62.300 -0.172 0.000 0.874 101 V CB 1.904 33.624 31.823 -0.171 0.000 1.002 101 V HN 0.597 nan 8.190 nan 0.000 0.424 102 L N 4.993 126.156 121.223 -0.099 0.000 2.349 102 L HA 0.968 5.309 4.340 0.001 0.000 0.278 102 L C -0.060 176.777 176.870 -0.055 0.000 0.996 102 L CA -0.184 54.576 54.840 -0.133 0.000 0.825 102 L CB 1.545 43.432 42.059 -0.286 0.000 1.243 102 L HN 0.747 nan 8.230 nan 0.000 0.412 103 A N 4.808 127.569 122.820 -0.099 0.000 2.330 103 A HA 0.847 5.168 4.320 0.001 0.000 0.327 103 A C -1.312 176.217 177.584 -0.092 0.000 1.155 103 A CA -0.549 51.441 52.037 -0.079 0.000 0.803 103 A CB 1.539 20.480 19.000 -0.098 0.000 1.208 103 A HN 0.537 nan 8.150 nan 0.000 0.477 104 V N 1.687 121.570 119.914 -0.052 0.000 2.531 104 V HA 0.821 4.941 4.120 0.001 0.000 0.301 104 V C 0.550 176.654 176.094 0.016 0.000 1.034 104 V CA 0.245 62.537 62.300 -0.014 0.000 0.865 104 V CB 1.337 33.184 31.823 0.040 0.000 0.995 104 V HN 1.379 nan 8.190 nan 0.000 0.424 105 G N 2.088 110.893 108.800 0.009 0.000 2.687 105 G HA2 0.565 4.525 3.960 0.001 0.000 0.291 105 G HA3 0.565 4.525 3.960 0.001 0.000 0.291 105 G C 0.646 175.546 174.900 0.000 0.000 1.420 105 G CA 0.140 45.255 45.100 0.025 0.000 0.796 105 G HN 0.831 nan 8.290 nan 0.000 0.485 106 G N -1.232 107.577 108.800 0.015 0.000 2.433 106 G HA2 0.181 4.142 3.960 0.001 0.000 0.216 106 G HA3 0.181 4.142 3.960 0.001 0.000 0.216 106 G C 0.521 175.236 174.900 -0.308 0.000 1.186 106 G CA 1.101 46.146 45.100 -0.091 0.000 0.779 106 G HN 0.680 nan 8.290 nan 0.000 0.543 107 H N -2.619 116.478 119.070 0.044 0.000 2.855 107 H HA 0.480 5.038 4.556 0.002 0.000 0.363 107 H C 1.315 176.686 175.328 0.071 0.000 1.185 107 H CA -0.484 55.596 56.048 0.054 0.000 1.174 107 H CB 1.509 31.304 29.762 0.056 0.000 1.857 107 H HN 0.113 nan 8.280 nan 0.000 0.565 108 R N 0.502 121.138 120.500 0.227 0.000 2.115 108 R HA -0.087 4.254 4.340 0.001 0.000 0.230 108 R C 1.207 177.710 176.300 0.338 0.000 1.111 108 R CA 1.290 57.546 56.100 0.261 0.000 0.976 108 R CB -0.021 30.482 30.300 0.338 0.000 0.870 108 R HN 0.500 nan 8.270 nan 0.000 0.445 109 E N 1.686 122.031 120.200 0.242 0.000 2.033 109 E HA -0.228 4.123 4.350 0.001 0.000 0.199 109 E C 2.013 178.720 176.600 0.177 0.000 1.011 109 E CA 2.079 58.586 56.400 0.179 0.000 0.815 109 E CB -0.070 29.695 29.700 0.110 0.000 0.755 109 E HN 0.645 nan 8.360 nan 0.000 0.451 110 E N -0.427 119.871 120.200 0.163 0.000 2.208 110 E HA -0.084 4.267 4.350 0.001 0.000 0.193 110 E C 1.908 178.542 176.600 0.057 0.000 0.988 110 E CA 1.149 57.639 56.400 0.151 0.000 0.828 110 E CB -0.481 29.331 29.700 0.187 0.000 0.763 110 E HN 0.087 nan 8.360 nan 0.000 0.478 111 T N 0.736 115.327 114.554 0.062 0.000 2.821 111 T HA -0.018 4.333 4.350 0.001 0.000 0.267 111 T C 1.490 176.128 174.700 -0.105 0.000 1.046 111 T CA 1.078 63.152 62.100 -0.043 0.000 1.139 111 T CB -0.405 68.420 68.868 -0.072 0.000 0.871 111 T HN 0.118 nan 8.240 nan 0.000 0.454 112 F N 1.601 121.512 119.950 -0.064 0.000 2.102 112 F HA -0.016 4.512 4.527 0.002 0.000 0.298 112 F C 2.443 178.153 175.800 -0.151 0.000 1.105 112 F CA 1.146 59.101 58.000 -0.075 0.000 1.239 112 F CB -0.150 38.829 39.000 -0.036 0.000 0.991 112 F HN 0.015 nan 8.300 nan 0.000 0.474 113 K N -0.020 120.376 120.400 -0.006 0.000 2.057 113 K HA -0.175 4.146 4.320 0.001 0.000 0.207 113 K C 2.290 178.446 176.600 -0.742 0.000 1.049 113 K CA 1.205 57.328 56.287 -0.273 0.000 0.931 113 K CB -0.523 31.847 32.500 -0.216 0.000 0.714 113 K HN 0.242 nan 8.250 nan 0.000 0.440 114 A N 1.167 123.500 122.820 -0.811 0.000 1.865 114 A HA -0.246 4.074 4.320 0.001 0.000 0.217 114 A C 2.445 179.859 177.584 -0.283 0.000 1.191 114 A CA 1.773 53.364 52.037 -0.743 0.000 0.623 114 A CB -1.263 17.557 19.000 -0.300 0.000 0.826 114 A HN 0.541 nan 8.150 nan 0.000 0.444 115 C N -0.957 118.229 119.300 -0.189 0.000 2.413 115 C HA -0.109 4.352 4.460 0.001 0.000 0.277 115 C C 2.805 177.739 174.990 -0.095 0.000 1.228 115 C CA 1.822 60.775 59.018 -0.109 0.000 1.731 115 C CB -1.127 26.544 27.740 -0.116 0.000 2.042 115 C HN 0.657 nan 8.230 nan 0.000 0.468 116 R N -0.502 119.943 120.500 -0.091 0.000 2.105 116 R HA -0.151 4.190 4.340 0.001 0.000 0.239 116 R C 2.064 178.342 176.300 -0.037 0.000 1.135 116 R CA 2.260 58.312 56.100 -0.080 0.000 0.967 116 R CB -1.462 28.822 30.300 -0.027 0.000 0.861 116 R HN 0.757 nan 8.270 nan 0.000 0.442 117 Y N 0.042 120.253 120.300 -0.148 0.000 2.114 117 Y HA -0.137 4.413 4.550 0.001 0.000 0.284 117 Y C 2.048 177.964 175.900 0.025 0.000 1.143 117 Y CA 2.059 60.144 58.100 -0.025 0.000 1.135 117 Y CB -0.702 37.773 38.460 0.025 0.000 0.980 117 Y HN 0.143 nan 8.280 nan 0.000 0.499 118 A N -0.519 122.379 122.820 0.129 0.000 1.908 118 A HA -0.179 4.142 4.320 0.001 0.000 0.218 118 A C 2.331 179.952 177.584 0.062 0.000 1.181 118 A CA 2.146 54.239 52.037 0.094 0.000 0.627 118 A CB -1.378 17.700 19.000 0.131 0.000 0.818 118 A HN 0.373 nan 8.150 nan 0.000 0.445 119 V N 0.533 120.452 119.914 0.009 0.000 2.261 119 V HA -0.240 3.881 4.120 0.001 0.000 0.246 119 V C 2.244 178.360 176.094 0.037 0.000 1.047 119 V CA 2.327 64.657 62.300 0.049 0.000 1.015 119 V CB -0.792 30.842 31.823 -0.316 0.000 0.642 119 V HN 0.509 nan 8.190 nan 0.000 0.446 120 D N -0.377 119.976 120.400 -0.078 0.000 2.097 120 D HA -0.138 4.503 4.640 0.001 0.000 0.195 120 D C 2.286 178.522 176.300 -0.108 0.000 0.989 120 D CA 1.067 55.015 54.000 -0.086 0.000 0.827 120 D CB -0.207 40.538 40.800 -0.092 0.000 0.966 120 D HN 0.404 nan 8.370 nan 0.000 0.456 121 E N 0.282 120.354 120.200 -0.214 0.000 2.110 121 E HA -0.098 4.253 4.350 0.001 0.000 0.193 121 E C 2.170 178.719 176.600 -0.086 0.000 0.988 121 E CA 0.797 57.064 56.400 -0.222 0.000 0.804 121 E CB -0.544 28.893 29.700 -0.438 0.000 0.745 121 E HN 0.252 nan 8.360 nan 0.000 0.458 122 T N 1.570 116.114 114.554 -0.017 0.000 2.684 122 T HA -0.139 4.212 4.350 0.001 0.000 0.267 122 T C 1.859 176.523 174.700 -0.060 0.000 1.036 122 T CA 1.412 63.521 62.100 0.014 0.000 1.148 122 T CB -0.073 68.891 68.868 0.160 0.000 0.863 122 T HN 0.149 nan 8.240 nan 0.000 0.436 123 K N 0.715 121.084 120.400 -0.052 0.000 2.097 123 K HA -0.031 4.290 4.320 0.001 0.000 0.206 123 K C 2.352 178.929 176.600 -0.037 0.000 1.049 123 K CA 1.038 57.289 56.287 -0.061 0.000 0.933 123 K CB -0.016 32.474 32.500 -0.018 0.000 0.717 123 K HN 0.288 nan 8.250 nan 0.000 0.442 124 K N 0.082 120.462 120.400 -0.035 0.000 2.186 124 K HA -0.030 4.290 4.320 0.001 0.000 0.202 124 K C 1.831 178.423 176.600 -0.014 0.000 1.052 124 K CA 0.883 57.156 56.287 -0.023 0.000 0.965 124 K CB 0.212 32.693 32.500 -0.030 0.000 0.746 124 K HN 0.048 nan 8.250 nan 0.000 0.457 125 R N -0.065 120.424 120.500 -0.018 0.000 2.369 125 R HA 0.153 4.494 4.340 0.001 0.000 0.210 125 R C -0.058 176.249 176.300 0.011 0.000 0.881 125 R CA -0.109 55.992 56.100 0.001 0.000 1.031 125 R CB 0.903 31.203 30.300 0.001 0.000 1.184 125 R HN -0.145 nan 8.270 nan 0.000 0.581 126 V N 4.699 124.606 119.914 -0.011 0.000 2.432 126 V HA 0.172 4.292 4.120 0.001 0.000 0.271 126 V C -1.984 174.105 176.094 -0.008 0.000 1.046 126 V CA -1.641 60.651 62.300 -0.014 0.000 0.945 126 V CB 1.196 32.984 31.823 -0.059 0.000 0.992 126 V HN 0.063 nan 8.190 nan 0.000 0.471 127 P HA 0.304 nan 4.420 nan 0.000 0.249 127 P C -0.670 176.653 177.300 0.039 0.000 1.737 127 P CA 0.358 63.533 63.100 0.125 0.000 1.128 127 P CB -0.027 31.836 31.700 0.272 0.000 1.942 128 I N 3.623 124.173 120.570 -0.033 0.000 2.534 128 I HA 0.485 4.656 4.170 0.001 0.000 0.288 128 I C -0.612 175.477 176.117 -0.047 0.000 1.077 128 I CA -0.859 60.269 61.300 -0.288 0.000 1.051 128 I CB 1.742 39.414 38.000 -0.547 0.000 1.234 128 I HN 0.238 nan 8.210 nan 0.000 0.425 129 W N 6.015 127.235 121.300 -0.134 0.000 2.950 129 W HA 0.731 5.392 4.660 0.001 0.000 0.340 129 W C -1.375 175.113 176.519 -0.052 0.000 1.139 129 W CA -0.994 56.303 57.345 -0.081 0.000 1.188 129 W CB 0.649 30.033 29.460 -0.126 0.000 1.426 129 W HN 0.359 nan 8.180 nan 0.000 0.531 130 K N 1.785 122.217 120.400 0.052 0.000 2.168 130 K HA 0.783 5.104 4.320 0.001 0.000 0.239 130 K C -1.230 175.309 176.600 -0.102 0.000 0.999 130 K CA -1.113 55.026 56.287 -0.247 0.000 0.900 130 K CB 2.344 34.590 32.500 -0.423 0.000 1.111 130 K HN 0.605 nan 8.250 nan 0.000 0.452 131 K N 1.118 121.384 120.400 -0.222 0.000 2.513 131 K HA 0.150 4.471 4.320 0.001 0.000 0.251 131 K C -1.333 175.120 176.600 -0.244 0.000 0.939 131 K CA -0.461 55.744 56.287 -0.136 0.000 0.793 131 K CB 2.041 34.499 32.500 -0.071 0.000 1.241 131 K HN 0.746 nan 8.250 nan 0.000 0.431 132 E N 3.727 123.769 120.200 -0.264 0.000 2.331 132 E HA 0.235 4.586 4.350 0.001 0.000 0.272 132 E C -0.277 175.960 176.600 -0.605 0.000 1.036 132 E CA -0.624 55.486 56.400 -0.484 0.000 0.864 132 E CB 1.086 30.407 29.700 -0.631 0.000 1.035 132 E HN 0.304 nan 8.360 nan 0.000 0.408 133 I N 3.667 123.887 120.570 -0.583 0.000 2.382 133 I HA 0.270 4.441 4.170 0.001 0.000 0.286 133 I C -0.302 175.535 176.117 -0.466 0.000 1.002 133 I CA -0.547 60.512 61.300 -0.402 0.000 1.135 133 I CB -0.030 37.845 38.000 -0.208 0.000 1.288 133 I HN 0.412 nan 8.210 nan 0.000 0.448 134 F N 5.145 125.080 119.950 -0.024 0.000 2.362 134 F HA 0.576 5.103 4.527 0.001 0.000 0.311 134 F C 0.927 176.718 175.800 -0.015 0.000 1.161 134 F CA -0.255 57.734 58.000 -0.019 0.000 1.085 134 F CB 0.534 39.525 39.000 -0.015 0.000 1.311 134 F HN 0.403 nan 8.300 nan 0.000 0.524 135 K N 0.000 120.536 120.400 0.227 0.000 2.780 135 K HA 0.000 4.321 4.320 0.001 0.000 0.191 135 K CA 0.000 56.354 56.287 0.111 0.000 0.838 135 K CB 0.000 32.550 32.500 0.083 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543