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 1xxo_1_B DATA FIRST_RESID 5 DATA SEQUENCE VFDDKLLAVI SGNSIGVLAT IKHDGRPQLS NVQYHFDPRK LLIQVSIAEP DATA SEQUENCE RAKTRNLRRD PRASILVDAD DGWSYAVAEG TAQLTPPAAA PDDDTVEALI DATA SEQUENCE ALYRNIAGEH SDWDDYRQAM VTDRRVLLTL PISHVYGLPP GMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.135 176.094 0.068 0.000 1.182 5 V CA 0.000 62.335 62.300 0.059 0.000 1.235 5 V CB 0.000 31.862 31.823 0.065 0.000 1.184 6 F N 1.181 121.115 119.950 -0.027 0.000 2.147 6 F HA -0.198 4.330 4.527 0.001 0.000 0.301 6 F C 1.640 177.406 175.800 -0.056 0.000 1.084 6 F CA 2.868 60.843 58.000 -0.041 0.000 1.268 6 F CB 0.122 39.098 39.000 -0.039 0.000 1.009 6 F HN 0.849 nan 8.300 nan 0.000 0.486 7 D N 0.264 120.637 120.400 -0.046 0.000 2.178 7 D HA -0.174 4.466 4.640 0.001 0.000 0.201 7 D C 1.829 178.009 176.300 -0.200 0.000 0.980 7 D CA 1.388 55.302 54.000 -0.143 0.000 0.842 7 D CB -0.389 40.397 40.800 -0.024 0.000 0.948 7 D HN 0.332 nan 8.370 nan 0.000 0.472 8 D N 0.198 120.513 120.400 -0.141 0.000 2.178 8 D HA -0.115 4.525 4.640 0.001 0.000 0.201 8 D C 1.821 178.005 176.300 -0.194 0.000 0.980 8 D CA 0.772 54.698 54.000 -0.124 0.000 0.842 8 D CB -0.004 40.755 40.800 -0.068 0.000 0.948 8 D HN 0.281 nan 8.370 nan 0.000 0.472 9 K N 0.159 120.384 120.400 -0.291 0.000 2.097 9 K HA -0.014 4.307 4.320 0.001 0.000 0.205 9 K C 2.311 178.691 176.600 -0.367 0.000 1.050 9 K CA 0.485 56.574 56.287 -0.329 0.000 0.938 9 K CB -0.027 32.215 32.500 -0.430 0.000 0.718 9 K HN 0.144 nan 8.250 nan 0.000 0.442 10 L N 0.804 121.749 121.223 -0.462 0.000 2.109 10 L HA -0.135 4.206 4.340 0.001 0.000 0.207 10 L C 2.223 178.897 176.870 -0.327 0.000 1.086 10 L CA 0.867 55.466 54.840 -0.403 0.000 0.760 10 L CB -0.290 41.518 42.059 -0.418 0.000 0.910 10 L HN 0.158 nan 8.230 nan 0.000 0.437 11 L N -0.559 120.488 121.223 -0.293 0.000 2.217 11 L HA -0.126 4.215 4.340 0.001 0.000 0.211 11 L C 2.804 179.475 176.870 -0.330 0.000 1.107 11 L CA 0.810 55.458 54.840 -0.321 0.000 0.783 11 L CB -0.617 41.330 42.059 -0.187 0.000 0.919 11 L HN 0.223 nan 8.230 nan 0.000 0.442 12 A N -0.327 122.356 122.820 -0.228 0.000 1.930 12 A HA -0.119 4.201 4.320 0.001 0.000 0.217 12 A C 2.334 179.813 177.584 -0.175 0.000 1.175 12 A CA 1.398 53.334 52.037 -0.168 0.000 0.627 12 A CB -0.631 18.293 19.000 -0.126 0.000 0.815 12 A HN 0.174 nan 8.150 nan 0.000 0.443 13 V N 0.281 120.075 119.914 -0.200 0.000 2.295 13 V HA -0.277 3.843 4.120 0.001 0.000 0.246 13 V C 2.424 178.421 176.094 -0.162 0.000 1.049 13 V CA 2.114 64.318 62.300 -0.160 0.000 1.024 13 V CB -0.637 31.081 31.823 -0.175 0.000 0.648 13 V HN 0.584 nan 8.190 nan 0.000 0.447 14 I N -0.129 120.276 120.570 -0.276 0.000 2.226 14 I HA -0.239 3.931 4.170 0.001 0.000 0.245 14 I C 2.677 178.626 176.117 -0.281 0.000 1.100 14 I CA 1.866 62.971 61.300 -0.325 0.000 1.374 14 I CB -0.435 37.198 38.000 -0.612 0.000 1.057 14 I HN 0.318 nan 8.210 nan 0.000 0.413 15 S N 0.608 116.057 115.700 -0.419 0.000 2.423 15 S HA -0.087 4.384 4.470 0.001 0.000 0.231 15 S C 1.851 176.441 174.600 -0.016 0.000 1.014 15 S CA 1.356 59.460 58.200 -0.159 0.000 0.965 15 S CB -0.409 62.755 63.200 -0.060 0.000 0.785 15 S HN 0.558 nan 8.310 nan 0.000 0.495 16 G N 0.656 109.427 108.800 -0.048 0.000 3.181 16 G HA2 0.246 4.207 3.960 0.001 0.000 0.219 16 G HA3 0.246 4.207 3.960 0.001 0.000 0.219 16 G C 0.175 175.065 174.900 -0.018 0.000 1.182 16 G CA -0.417 44.669 45.100 -0.023 0.000 0.791 16 G HN 0.554 nan 8.290 nan 0.000 0.537 17 N N -1.710 116.987 118.700 -0.005 0.000 2.571 17 N HA 0.390 5.131 4.740 0.001 0.000 0.273 17 N C 0.537 175.885 175.510 -0.270 0.000 1.340 17 N CA -0.251 52.773 53.050 -0.042 0.000 0.789 17 N CB 1.495 40.014 38.487 0.053 0.000 1.514 17 N HN -0.042 nan 8.380 nan 0.000 0.499 18 S N 0.053 115.514 115.700 -0.399 0.000 2.847 18 S HA 0.330 4.800 4.470 0.001 0.000 0.254 18 S C -0.094 174.126 174.600 -0.634 0.000 1.039 18 S CA -0.474 57.266 58.200 -0.766 0.000 1.113 18 S CB 0.069 63.050 63.200 -0.365 0.000 1.092 18 S HN 0.503 nan 8.310 nan 0.000 0.620 19 I N 0.414 120.854 120.570 -0.217 0.000 2.769 19 I HA 0.771 4.941 4.170 0.001 0.000 0.298 19 I C -0.615 175.678 176.117 0.294 0.000 1.128 19 I CA -0.512 60.833 61.300 0.074 0.000 1.031 19 I CB 1.804 39.821 38.000 0.027 0.000 1.235 19 I HN 0.279 nan 8.210 nan 0.000 0.423 20 G N 4.883 113.844 108.800 0.269 0.000 2.649 20 G HA2 0.535 4.496 3.960 0.001 0.000 0.290 20 G HA3 0.535 4.496 3.960 0.001 0.000 0.290 20 G C -2.028 172.918 174.900 0.076 0.000 1.426 20 G CA -0.483 44.711 45.100 0.157 0.000 0.794 20 G HN 0.401 nan 8.290 nan 0.000 0.483 21 V N 0.898 120.825 119.914 0.022 0.000 2.350 21 V HA 0.452 4.573 4.120 0.001 0.000 0.276 21 V C -0.186 175.906 176.094 -0.003 0.000 1.028 21 V CA -0.565 61.741 62.300 0.009 0.000 0.860 21 V CB 0.991 32.808 31.823 -0.011 0.000 0.990 21 V HN 0.671 nan 8.190 nan 0.000 0.453 22 L N 5.613 126.843 121.223 0.012 0.000 2.292 22 L HA 0.813 5.154 4.340 0.001 0.000 0.284 22 L C 0.284 177.162 176.870 0.014 0.000 1.065 22 L CA 0.132 54.977 54.840 0.009 0.000 0.806 22 L CB 1.156 43.230 42.059 0.024 0.000 1.175 22 L HN 0.695 nan 8.230 nan 0.000 0.431 23 A N 3.537 126.365 122.820 0.014 0.000 2.291 23 A HA 0.716 5.037 4.320 0.001 0.000 0.311 23 A C -0.093 177.507 177.584 0.026 0.000 1.224 23 A CA -0.029 52.021 52.037 0.021 0.000 0.821 23 A CB 0.582 19.597 19.000 0.025 0.000 1.172 23 A HN 0.817 nan 8.150 nan 0.000 0.494 24 T N -0.391 114.180 114.554 0.028 0.000 2.938 24 T HA 0.786 5.137 4.350 0.001 0.000 0.285 24 T C -0.211 174.507 174.700 0.030 0.000 1.028 24 T CA -0.667 61.452 62.100 0.031 0.000 1.005 24 T CB 0.889 69.777 68.868 0.033 0.000 1.157 24 T HN 0.385 nan 8.240 nan 0.000 0.550 25 I N 1.338 121.926 120.570 0.030 0.000 2.362 25 I HA 0.369 4.539 4.170 0.001 0.000 0.289 25 I C 0.609 176.748 176.117 0.036 0.000 0.994 25 I CA -1.041 60.274 61.300 0.025 0.000 1.158 25 I CB 1.614 39.625 38.000 0.018 0.000 1.315 25 I HN 0.563 nan 8.210 nan 0.000 0.451 26 K N 4.162 124.583 120.400 0.035 0.000 2.156 26 K HA 0.069 4.389 4.320 0.001 0.000 0.242 26 K C 1.449 178.084 176.600 0.059 0.000 1.033 26 K CA -0.395 55.941 56.287 0.080 0.000 0.878 26 K CB 0.392 32.943 32.500 0.084 0.000 1.057 26 K HN 0.661 nan 8.250 nan 0.000 0.505 27 H N 1.151 120.226 119.070 0.009 0.000 2.387 27 H HA -0.139 4.418 4.556 0.001 0.000 0.299 27 H C 0.801 176.133 175.328 0.007 0.000 1.099 27 H CA 1.957 58.010 56.048 0.008 0.000 1.315 27 H CB -0.311 29.456 29.762 0.007 0.000 1.380 27 H HN 0.699 nan 8.280 nan 0.000 0.513 28 D N -0.783 119.112 120.400 -0.841 0.000 2.328 28 D HA 0.140 4.781 4.640 0.001 0.000 0.226 28 D C 1.644 177.806 176.300 -0.229 0.000 1.066 28 D CA 0.685 54.358 54.000 -0.544 0.000 0.861 28 D CB -0.253 40.175 40.800 -0.619 0.000 0.912 28 D HN 0.620 nan 8.370 nan 0.000 0.521 29 G N 0.324 109.034 108.800 -0.149 0.000 2.217 29 G HA2 -0.330 3.631 3.960 0.001 0.000 0.246 29 G HA3 -0.330 3.631 3.960 0.001 0.000 0.246 29 G C 0.380 175.250 174.900 -0.051 0.000 0.990 29 G CA 0.013 45.069 45.100 -0.073 0.000 0.627 29 G HN 0.616 nan 8.290 nan 0.000 0.522 30 R N 1.472 121.934 120.500 -0.062 0.000 2.594 30 R HA 0.455 4.796 4.340 0.001 0.000 0.272 30 R C -2.373 173.923 176.300 -0.007 0.000 1.074 30 R CA -1.221 54.861 56.100 -0.030 0.000 1.105 30 R CB 0.515 30.797 30.300 -0.030 0.000 1.008 30 R HN 0.110 nan 8.270 nan 0.000 0.472 31 P HA 0.025 nan 4.420 nan 0.000 0.275 31 P C -1.417 175.895 177.300 0.020 0.000 1.228 31 P CA -0.117 62.991 63.100 0.014 0.000 0.786 31 P CB 0.902 32.611 31.700 0.016 0.000 0.927 32 Q N 3.181 122.996 119.800 0.026 0.000 2.331 32 Q HA 0.427 4.767 4.340 0.001 0.000 0.267 32 Q C -1.632 174.384 176.000 0.026 0.000 1.006 32 Q CA -0.521 55.300 55.803 0.029 0.000 0.818 32 Q CB 0.940 29.701 28.738 0.038 0.000 1.276 32 Q HN 0.443 nan 8.270 nan 0.000 0.450 33 L N 2.204 123.441 121.223 0.023 0.000 2.342 33 L HA 0.727 5.067 4.340 0.001 0.000 0.271 33 L C -0.118 176.765 176.870 0.022 0.000 1.008 33 L CA -0.640 54.211 54.840 0.020 0.000 0.818 33 L CB 2.033 44.100 42.059 0.014 0.000 1.296 33 L HN 0.832 nan 8.230 nan 0.000 0.427 34 S N -0.006 115.708 115.700 0.023 0.000 2.615 34 S HA 0.527 4.998 4.470 0.001 0.000 0.268 34 S C -1.635 172.984 174.600 0.032 0.000 1.146 34 S CA -1.123 57.093 58.200 0.028 0.000 0.818 34 S CB 1.789 65.008 63.200 0.032 0.000 1.111 34 S HN 0.676 nan 8.310 nan 0.000 0.465 35 N N -0.345 118.377 118.700 0.038 0.000 2.443 35 N HA 0.781 5.521 4.740 0.001 0.000 0.293 35 N C -0.380 175.168 175.510 0.063 0.000 1.159 35 N CA -0.488 52.591 53.050 0.049 0.000 0.904 35 N CB 1.372 39.886 38.487 0.045 0.000 1.214 35 N HN 1.512 nan 8.380 nan 0.000 0.513 36 V N -3.408 116.561 119.914 0.091 0.000 3.087 36 V HA 0.551 4.672 4.120 0.001 0.000 0.306 36 V C -0.787 175.398 176.094 0.152 0.000 1.187 36 V CA -1.072 61.296 62.300 0.112 0.000 0.999 36 V CB 1.423 33.317 31.823 0.119 0.000 1.049 36 V HN 0.867 nan 8.190 nan 0.000 0.431 37 Q N 1.789 121.663 119.800 0.123 0.000 2.241 37 Q HA 0.673 5.013 4.340 0.001 0.000 0.254 37 Q C -1.453 174.645 176.000 0.163 0.000 0.917 37 Q CA -0.612 55.237 55.803 0.077 0.000 0.919 37 Q CB 1.643 30.399 28.738 0.030 0.000 1.237 37 Q HN 0.979 nan 8.270 nan 0.000 0.434 38 Y N -0.232 120.107 120.300 0.065 0.000 2.644 38 Y HA 0.547 5.098 4.550 0.001 0.000 0.338 38 Y C -1.696 174.290 175.900 0.144 0.000 1.119 38 Y CA -1.221 56.937 58.100 0.096 0.000 1.060 38 Y CB 1.350 39.856 38.460 0.077 0.000 1.294 38 Y HN 0.640 nan 8.280 nan 0.000 0.472 39 H N 2.118 121.375 119.070 0.312 0.000 2.589 39 H HA 0.391 4.948 4.556 0.001 0.000 0.351 39 H C -2.197 173.374 175.328 0.406 0.000 1.074 39 H CA -0.955 55.227 56.048 0.224 0.000 1.203 39 H CB 1.838 31.665 29.762 0.107 0.000 1.558 39 H HN 0.816 nan 8.280 nan 0.000 0.522 40 F N 4.748 124.465 119.950 -0.388 0.000 2.415 40 F HA 0.192 4.720 4.527 0.001 0.000 0.348 40 F C -0.655 174.826 175.800 -0.532 0.000 1.119 40 F CA -0.699 57.139 58.000 -0.270 0.000 1.069 40 F CB 1.052 40.040 39.000 -0.021 0.000 1.124 40 F HN 0.530 nan 8.300 nan 0.000 0.472 41 D N 8.842 128.640 120.400 -1.003 0.000 2.443 41 D HA 0.298 4.939 4.640 0.001 0.000 0.221 41 D C -1.751 173.884 176.300 -1.109 0.000 1.097 41 D CA -2.593 50.953 54.000 -0.756 0.000 0.865 41 D CB 1.479 42.099 40.800 -0.301 0.000 1.034 41 D HN 0.249 nan 8.370 nan 0.000 0.511 42 P HA -0.170 nan 4.420 nan 0.000 0.221 42 P C 1.424 178.566 177.300 -0.263 0.000 1.150 42 P CA 0.547 63.302 63.100 -0.575 0.000 0.800 42 P CB 0.410 32.028 31.700 -0.137 0.000 0.787 43 R N 1.321 121.693 120.500 -0.213 0.000 2.083 43 R HA -0.098 4.242 4.340 0.001 0.000 0.237 43 R C 1.620 177.861 176.300 -0.097 0.000 1.137 43 R CA 1.703 57.736 56.100 -0.111 0.000 0.951 43 R CB -0.135 30.118 30.300 -0.079 0.000 0.851 43 R HN 0.128 nan 8.270 nan 0.000 0.434 44 K N 0.172 120.493 120.400 -0.131 0.000 2.374 44 K HA 0.210 4.530 4.320 0.001 0.000 0.202 44 K C -0.151 176.398 176.600 -0.086 0.000 1.040 44 K CA -0.101 56.137 56.287 -0.083 0.000 1.085 44 K CB 0.680 33.144 32.500 -0.060 0.000 0.873 44 K HN 0.120 nan 8.250 nan 0.000 0.539 45 L N 2.000 123.127 121.223 -0.161 0.000 3.664 45 L HA -0.231 4.110 4.340 0.001 0.000 0.560 45 L C -0.958 175.900 176.870 -0.020 0.000 1.285 45 L CA 0.324 55.124 54.840 -0.066 0.000 0.864 45 L CB -1.531 40.565 42.059 0.062 0.000 1.512 45 L HN 0.233 nan 8.230 nan 0.000 0.853 46 L N 0.700 121.840 121.223 -0.139 0.000 2.354 46 L HA 0.716 5.057 4.340 0.001 0.000 0.264 46 L C -0.031 176.855 176.870 0.026 0.000 1.008 46 L CA -0.749 54.073 54.840 -0.030 0.000 0.819 46 L CB 2.587 44.622 42.059 -0.039 0.000 1.339 46 L HN 0.053 nan 8.230 nan 0.000 0.420 47 I N 1.675 122.290 120.570 0.075 0.000 2.418 47 I HA 0.337 4.507 4.170 0.001 0.000 0.287 47 I C -0.744 175.435 176.117 0.102 0.000 1.008 47 I CA -0.386 60.970 61.300 0.094 0.000 1.104 47 I CB 1.907 39.885 38.000 -0.036 0.000 1.264 47 I HN 0.581 nan 8.210 nan 0.000 0.438 48 Q N 5.868 125.775 119.800 0.178 0.000 2.316 48 Q HA 0.699 5.039 4.340 0.001 0.000 0.264 48 Q C -0.934 175.193 176.000 0.212 0.000 0.987 48 Q CA -0.768 55.142 55.803 0.179 0.000 0.852 48 Q CB 3.222 32.081 28.738 0.203 0.000 1.287 48 Q HN 0.572 nan 8.270 nan 0.000 0.448 49 V N -1.350 118.660 119.914 0.160 0.000 3.007 49 V HA 0.766 4.886 4.120 0.001 0.000 0.311 49 V C -0.896 175.275 176.094 0.129 0.000 1.120 49 V CA -0.796 61.600 62.300 0.159 0.000 0.980 49 V CB 2.176 34.085 31.823 0.143 0.000 1.033 49 V HN 0.660 nan 8.190 nan 0.000 0.429 50 S N 3.856 119.634 115.700 0.130 0.000 2.433 50 S HA 0.791 5.261 4.470 0.001 0.000 0.310 50 S C -0.459 174.198 174.600 0.095 0.000 1.097 50 S CA -0.599 57.673 58.200 0.119 0.000 1.103 50 S CB 0.057 63.349 63.200 0.154 0.000 0.992 50 S HN 1.261 nan 8.310 nan 0.000 0.469 51 I N 1.808 122.422 120.570 0.074 0.000 2.892 51 I HA 0.929 5.099 4.170 0.001 0.000 0.306 51 I C -0.439 175.704 176.117 0.043 0.000 1.078 51 I CA -1.492 59.843 61.300 0.058 0.000 1.032 51 I CB 1.930 39.962 38.000 0.053 0.000 1.229 51 I HN 0.597 nan 8.210 nan 0.000 0.435 52 A N 2.620 125.461 122.820 0.036 0.000 2.290 52 A HA 0.400 4.720 4.320 0.001 0.000 0.310 52 A C 0.769 178.365 177.584 0.020 0.000 1.202 52 A CA -0.372 51.679 52.037 0.024 0.000 0.837 52 A CB 1.250 20.263 19.000 0.021 0.000 1.139 52 A HN 0.906 nan 8.150 nan 0.000 0.509 53 E N 2.540 122.748 120.200 0.015 0.000 2.108 53 E HA -0.180 4.171 4.350 0.001 0.000 0.203 53 E C -0.673 175.934 176.600 0.011 0.000 1.022 53 E CA 2.907 59.315 56.400 0.013 0.000 0.823 53 E CB -0.654 29.050 29.700 0.007 0.000 0.744 53 E HN 0.588 nan 8.360 nan 0.000 0.456 54 P HA -0.087 nan 4.420 nan 0.000 0.230 54 P C -0.258 177.048 177.300 0.010 0.000 1.158 54 P CA 0.602 63.707 63.100 0.007 0.000 0.769 54 P CB 0.080 31.783 31.700 0.005 0.000 0.807 55 R N 0.173 120.682 120.500 0.015 0.000 2.643 55 R HA 0.263 4.604 4.340 0.001 0.000 0.270 55 R C 1.726 178.038 176.300 0.019 0.000 1.061 55 R CA 0.322 56.434 56.100 0.019 0.000 1.107 55 R CB -0.355 29.960 30.300 0.025 0.000 0.999 55 R HN -0.004 nan 8.270 nan 0.000 0.460 56 A N 3.777 126.610 122.820 0.020 0.000 1.873 56 A HA -0.297 4.024 4.320 0.001 0.000 0.218 56 A C 1.948 179.550 177.584 0.029 0.000 1.193 56 A CA 2.342 54.393 52.037 0.023 0.000 0.629 56 A CB -0.455 18.561 19.000 0.026 0.000 0.826 56 A HN 0.808 nan 8.150 nan 0.000 0.447 57 K N -1.068 119.350 120.400 0.031 0.000 2.063 57 K HA -0.149 4.172 4.320 0.001 0.000 0.208 57 K C 1.782 178.401 176.600 0.033 0.000 1.048 57 K CA 1.990 58.297 56.287 0.034 0.000 0.928 57 K CB -1.057 31.465 32.500 0.035 0.000 0.713 57 K HN 0.342 nan 8.250 nan 0.000 0.442 58 T N 1.112 115.684 114.554 0.030 0.000 2.737 58 T HA -0.061 4.290 4.350 0.001 0.000 0.265 58 T C 1.915 176.631 174.700 0.025 0.000 1.038 58 T CA 1.333 63.450 62.100 0.028 0.000 1.144 58 T CB -0.180 68.703 68.868 0.026 0.000 0.866 58 T HN 0.297 nan 8.240 nan 0.000 0.434 59 R N 1.128 121.641 120.500 0.023 0.000 2.105 59 R HA -0.046 4.294 4.340 0.001 0.000 0.239 59 R C 2.404 178.721 176.300 0.028 0.000 1.135 59 R CA 1.278 57.390 56.100 0.020 0.000 0.967 59 R CB -0.281 30.027 30.300 0.013 0.000 0.861 59 R HN 0.325 nan 8.270 nan 0.000 0.442 60 N N 0.768 119.489 118.700 0.035 0.000 2.142 60 N HA -0.113 4.627 4.740 0.001 0.000 0.186 60 N C 1.805 177.337 175.510 0.037 0.000 1.023 60 N CA 1.093 54.169 53.050 0.043 0.000 0.852 60 N CB -0.167 38.348 38.487 0.047 0.000 0.998 60 N HN 0.197 nan 8.380 nan 0.000 0.424 61 L N 0.576 121.818 121.223 0.032 0.000 2.201 61 L HA -0.020 4.320 4.340 0.001 0.000 0.212 61 L C 2.227 179.113 176.870 0.027 0.000 1.105 61 L CA 0.615 55.472 54.840 0.030 0.000 0.775 61 L CB -0.116 41.961 42.059 0.030 0.000 0.913 61 L HN 0.050 nan 8.230 nan 0.000 0.440 62 R N -0.102 120.413 120.500 0.025 0.000 2.115 62 R HA -0.102 4.238 4.340 0.001 0.000 0.230 62 R C 2.212 178.525 176.300 0.022 0.000 1.111 62 R CA 1.028 57.141 56.100 0.022 0.000 0.976 62 R CB -0.395 29.917 30.300 0.019 0.000 0.870 62 R HN 0.386 nan 8.270 nan 0.000 0.445 63 R N 0.090 120.606 120.500 0.026 0.000 2.128 63 R HA -0.019 4.322 4.340 0.001 0.000 0.211 63 R C -0.400 175.915 176.300 0.026 0.000 1.067 63 R CA 0.688 56.804 56.100 0.028 0.000 1.010 63 R CB 0.474 30.796 30.300 0.037 0.000 0.922 63 R HN -0.099 nan 8.270 nan 0.000 0.457 64 D N 0.107 120.523 120.400 0.027 0.000 2.386 64 D HA 0.150 4.790 4.640 0.001 0.000 0.247 64 D C -2.169 174.146 176.300 0.025 0.000 1.336 64 D CA -2.005 52.009 54.000 0.024 0.000 0.976 64 D CB 2.180 42.995 40.800 0.024 0.000 1.257 64 D HN -0.000 nan 8.370 nan 0.000 0.570 65 P HA 0.000 nan 4.420 nan 0.000 0.242 65 P C 0.125 177.441 177.300 0.026 0.000 1.197 65 P CA -0.044 63.071 63.100 0.025 0.000 0.765 65 P CB 0.313 32.027 31.700 0.023 0.000 0.936 66 R N 0.809 121.325 120.500 0.026 0.000 2.489 66 R HA 0.459 4.800 4.340 0.001 0.000 0.287 66 R C 0.293 176.612 176.300 0.033 0.000 1.053 66 R CA 0.108 56.225 56.100 0.030 0.000 1.036 66 R CB 0.377 30.693 30.300 0.028 0.000 0.966 66 R HN 0.103 nan 8.270 nan 0.000 0.432 67 A N 1.854 124.695 122.820 0.036 0.000 2.539 67 A HA 0.669 4.989 4.320 0.001 0.000 0.296 67 A C -1.018 176.588 177.584 0.036 0.000 1.073 67 A CA -0.639 51.417 52.037 0.032 0.000 0.700 67 A CB 2.241 21.256 19.000 0.025 0.000 1.296 67 A HN 0.553 nan 8.150 nan 0.000 0.405 68 S N 0.032 115.749 115.700 0.029 0.000 2.541 68 S HA 0.737 5.207 4.470 0.001 0.000 0.280 68 S C -1.083 173.504 174.600 -0.021 0.000 1.112 68 S CA -0.305 57.908 58.200 0.022 0.000 0.925 68 S CB 1.178 64.419 63.200 0.069 0.000 1.067 68 S HN 0.551 nan 8.310 nan 0.000 0.479 69 I N 2.735 123.262 120.570 -0.071 0.000 2.478 69 I HA 0.412 4.582 4.170 0.001 0.000 0.287 69 I C -1.075 174.958 176.117 -0.140 0.000 1.042 69 I CA -0.558 60.679 61.300 -0.105 0.000 1.067 69 I CB 1.762 39.662 38.000 -0.166 0.000 1.233 69 I HN 0.406 nan 8.210 nan 0.000 0.431 70 L N 7.738 128.900 121.223 -0.103 0.000 2.295 70 L HA 0.693 5.034 4.340 0.001 0.000 0.285 70 L C -1.138 175.696 176.870 -0.060 0.000 1.035 70 L CA -0.475 54.306 54.840 -0.098 0.000 0.806 70 L CB 1.453 43.448 42.059 -0.106 0.000 1.214 70 L HN 0.332 nan 8.230 nan 0.000 0.426 71 V N 3.639 123.527 119.914 -0.045 0.000 2.604 71 V HA 0.401 4.521 4.120 0.001 0.000 0.305 71 V C -0.734 175.383 176.094 0.038 0.000 1.043 71 V CA -0.876 61.429 62.300 0.008 0.000 0.888 71 V CB 1.896 33.714 31.823 -0.009 0.000 0.995 71 V HN 0.657 nan 8.190 nan 0.000 0.429 72 D N 2.604 123.037 120.400 0.055 0.000 2.255 72 D HA 0.595 5.236 4.640 0.001 0.000 0.249 72 D C 0.365 176.693 176.300 0.047 0.000 1.078 72 D CA 0.104 54.146 54.000 0.070 0.000 0.896 72 D CB 2.069 42.915 40.800 0.076 0.000 1.194 72 D HN 0.742 nan 8.370 nan 0.000 0.429 73 A N 1.322 124.168 122.820 0.043 0.000 2.267 73 A HA 0.126 4.447 4.320 0.001 0.000 0.271 73 A C 0.862 178.466 177.584 0.033 0.000 1.131 73 A CA -0.275 51.770 52.037 0.014 0.000 0.818 73 A CB 0.152 19.151 19.000 -0.002 0.000 1.118 73 A HN 0.616 nan 8.150 nan 0.000 0.501 74 D N -0.876 119.536 120.400 0.020 0.000 2.378 74 D HA -0.113 4.527 4.640 0.001 0.000 0.222 74 D C 0.482 176.808 176.300 0.043 0.000 0.980 74 D CA 1.194 55.209 54.000 0.025 0.000 0.907 74 D CB -0.309 40.498 40.800 0.011 0.000 0.899 74 D HN 0.600 nan 8.370 nan 0.000 0.527 75 D N -1.160 119.279 120.400 0.065 0.000 2.350 75 D HA 0.137 4.778 4.640 0.001 0.000 0.213 75 D C 1.818 178.197 176.300 0.131 0.000 1.031 75 D CA 0.493 54.548 54.000 0.092 0.000 0.861 75 D CB -0.399 40.469 40.800 0.113 0.000 0.926 75 D HN 0.238 nan 8.370 nan 0.000 0.520 76 G N -0.421 108.460 108.800 0.135 0.000 2.168 76 G HA2 -0.331 3.629 3.960 0.001 0.000 0.263 76 G HA3 -0.331 3.629 3.960 0.001 0.000 0.263 76 G C 0.374 175.455 174.900 0.302 0.000 0.977 76 G CA 0.440 45.638 45.100 0.163 0.000 0.659 76 G HN 0.498 nan 8.290 nan 0.000 0.533 77 W N -0.180 121.153 121.300 0.054 0.000 4.359 77 W HA 0.389 5.050 4.660 0.001 0.000 0.200 77 W C 0.590 177.209 176.519 0.167 0.000 1.068 77 W CA 0.650 58.044 57.345 0.082 0.000 1.787 77 W CB 0.224 29.720 29.460 0.061 0.000 0.717 77 W HN 0.190 nan 8.180 nan 0.000 0.930 78 S N 1.507 117.278 115.700 0.118 0.000 2.579 78 S HA 0.238 4.708 4.470 0.001 0.000 0.275 78 S C -0.774 173.856 174.600 0.051 0.000 1.345 78 S CA 0.347 58.523 58.200 -0.039 0.000 1.031 78 S CB 0.531 63.708 63.200 -0.037 0.000 0.892 78 S HN 0.284 nan 8.310 nan 0.000 0.529 79 Y N -1.948 118.240 120.300 -0.187 0.000 2.689 79 Y HA 0.784 5.335 4.550 0.001 0.000 0.333 79 Y C -0.986 174.793 175.900 -0.202 0.000 1.208 79 Y CA -1.609 56.385 58.100 -0.176 0.000 1.055 79 Y CB 0.647 38.996 38.460 -0.186 0.000 1.304 79 Y HN 0.710 nan 8.280 nan 0.000 0.455 80 A N 0.871 123.624 122.820 -0.111 0.000 2.475 80 A HA 0.844 5.165 4.320 0.001 0.000 0.301 80 A C -2.034 175.426 177.584 -0.207 0.000 1.059 80 A CA -0.866 51.016 52.037 -0.259 0.000 0.710 80 A CB 1.756 20.587 19.000 -0.281 0.000 1.288 80 A HN 0.926 nan 8.150 nan 0.000 0.408 81 V N 0.943 120.605 119.914 -0.422 0.000 2.531 81 V HA 0.721 4.841 4.120 0.001 0.000 0.301 81 V C 0.287 176.107 176.094 -0.456 0.000 1.034 81 V CA -0.333 61.659 62.300 -0.513 0.000 0.865 81 V CB 1.520 32.745 31.823 -0.997 0.000 0.995 81 V HN 1.364 nan 8.190 nan 0.000 0.424 82 A N 3.707 126.366 122.820 -0.268 0.000 2.304 82 A HA 0.798 5.118 4.320 0.001 0.000 0.323 82 A C -0.394 177.160 177.584 -0.049 0.000 1.195 82 A CA -0.477 51.466 52.037 -0.156 0.000 0.826 82 A CB 0.913 19.822 19.000 -0.152 0.000 1.184 82 A HN 0.851 nan 8.150 nan 0.000 0.496 83 E N 1.243 121.476 120.200 0.054 0.000 2.222 83 E HA 0.649 5.000 4.350 0.001 0.000 0.267 83 E C 0.029 176.691 176.600 0.103 0.000 0.884 83 E CA -0.321 56.155 56.400 0.126 0.000 0.764 83 E CB 1.985 31.846 29.700 0.269 0.000 1.169 83 E HN 1.022 nan 8.360 nan 0.000 0.413 84 G N 1.110 109.954 108.800 0.074 0.000 2.489 84 G HA2 0.276 4.236 3.960 0.001 0.000 0.305 84 G HA3 0.276 4.236 3.960 0.001 0.000 0.305 84 G C -1.321 173.606 174.900 0.045 0.000 1.311 84 G CA -0.585 44.551 45.100 0.060 0.000 0.813 84 G HN 0.355 nan 8.290 nan 0.000 0.480 85 T N 1.119 115.696 114.554 0.037 0.000 2.772 85 T HA 0.658 5.009 4.350 0.001 0.000 0.288 85 T C 0.536 175.253 174.700 0.028 0.000 0.994 85 T CA 0.380 62.498 62.100 0.031 0.000 0.951 85 T CB 1.097 69.980 68.868 0.026 0.000 0.933 85 T HN 1.139 nan 8.240 nan 0.000 0.447 86 A N 3.998 126.835 122.820 0.028 0.000 2.498 86 A HA 0.355 4.675 4.320 0.001 0.000 0.239 86 A C 0.192 177.792 177.584 0.027 0.000 1.068 86 A CA -0.174 51.880 52.037 0.028 0.000 0.766 86 A CB 0.222 19.239 19.000 0.029 0.000 1.003 86 A HN 0.804 nan 8.150 nan 0.000 0.497 87 Q N 1.231 121.048 119.800 0.028 0.000 2.339 87 Q HA 0.517 4.858 4.340 0.001 0.000 0.268 87 Q C -1.675 174.342 176.000 0.029 0.000 1.027 87 Q CA -0.640 55.179 55.803 0.026 0.000 0.759 87 Q CB 1.746 30.498 28.738 0.024 0.000 1.244 87 Q HN 0.539 nan 8.270 nan 0.000 0.464 88 L N 1.921 123.159 121.223 0.026 0.000 2.325 88 L HA 0.457 4.797 4.340 0.001 0.000 0.278 88 L C 0.679 177.563 176.870 0.024 0.000 1.023 88 L CA -0.282 54.575 54.840 0.028 0.000 0.811 88 L CB 1.687 43.762 42.059 0.027 0.000 1.249 88 L HN 0.626 nan 8.230 nan 0.000 0.431 89 T N -0.030 114.539 114.554 0.025 0.000 2.874 89 T HA 0.623 4.973 4.350 0.001 0.000 0.281 89 T C -2.420 172.290 174.700 0.016 0.000 0.994 89 T CA -1.625 60.486 62.100 0.020 0.000 1.015 89 T CB 1.135 70.016 68.868 0.022 0.000 1.028 89 T HN 0.402 nan 8.240 nan 0.000 0.523 90 P HA 0.305 nan 4.420 nan 0.000 0.274 90 P C -2.650 174.654 177.300 0.007 0.000 1.256 90 P CA -1.731 61.374 63.100 0.008 0.000 0.795 90 P CB -0.549 31.154 31.700 0.005 0.000 1.038 91 P HA 0.062 nan 4.420 nan 0.000 0.271 91 P C -0.315 176.982 177.300 -0.005 0.000 1.218 91 P CA -0.024 63.077 63.100 0.001 0.000 0.780 91 P CB 0.239 31.939 31.700 0.000 0.000 0.901 92 A N 2.635 125.449 122.820 -0.011 0.000 2.561 92 A HA 0.284 4.604 4.320 0.001 0.000 0.251 92 A C 1.336 178.908 177.584 -0.021 0.000 1.062 92 A CA 0.639 52.664 52.037 -0.021 0.000 0.761 92 A CB -0.643 18.334 19.000 -0.039 0.000 0.986 92 A HN 0.638 nan 8.150 nan 0.000 0.510 93 A N 2.250 125.059 122.820 -0.017 0.000 2.127 93 A HA 0.658 4.978 4.320 0.001 0.000 0.204 93 A C 1.002 178.575 177.584 -0.017 0.000 1.243 93 A CA 1.056 53.084 52.037 -0.015 0.000 0.887 93 A CB 0.100 19.094 19.000 -0.011 0.000 0.933 93 A HN 2.114 nan 8.150 nan 0.000 0.479 94 A N -0.266 122.543 122.820 -0.019 0.000 2.515 94 A HA 0.675 4.995 4.320 0.001 0.000 0.298 94 A C -2.256 175.314 177.584 -0.023 0.000 1.059 94 A CA -1.350 50.675 52.037 -0.019 0.000 0.698 94 A CB 0.832 19.823 19.000 -0.015 0.000 1.289 94 A HN -0.053 nan 8.150 nan 0.000 0.404 95 P HA -0.177 nan 4.420 nan 0.000 0.220 95 P C 0.257 177.545 177.300 -0.020 0.000 1.144 95 P CA 1.846 64.933 63.100 -0.023 0.000 0.800 95 P CB 0.146 31.837 31.700 -0.016 0.000 0.772 96 D N -0.715 119.673 120.400 -0.019 0.000 2.431 96 D HA -0.003 4.637 4.640 0.001 0.000 0.213 96 D C 0.111 176.397 176.300 -0.024 0.000 1.130 96 D CA -0.258 53.728 54.000 -0.023 0.000 0.834 96 D CB -0.537 40.251 40.800 -0.020 0.000 0.985 96 D HN 0.168 nan 8.370 nan 0.000 0.504 97 D N 0.337 120.725 120.400 -0.020 0.000 2.371 97 D HA -0.034 4.606 4.640 0.001 0.000 0.242 97 D C 0.821 177.110 176.300 -0.018 0.000 1.218 97 D CA -0.355 53.634 54.000 -0.017 0.000 0.945 97 D CB 0.816 41.608 40.800 -0.014 0.000 1.137 97 D HN -0.309 nan 8.370 nan 0.000 0.464 98 D N -0.223 120.168 120.400 -0.014 0.000 2.178 98 D HA -0.124 4.516 4.640 0.001 0.000 0.201 98 D C 1.749 178.046 176.300 -0.005 0.000 0.980 98 D CA 1.350 55.343 54.000 -0.013 0.000 0.842 98 D CB -0.403 40.392 40.800 -0.009 0.000 0.948 98 D HN 0.493 nan 8.370 nan 0.000 0.472 99 T N 0.620 115.173 114.554 -0.002 0.000 2.777 99 T HA -0.073 4.277 4.350 0.001 0.000 0.266 99 T C 2.290 176.997 174.700 0.012 0.000 1.040 99 T CA 0.526 62.630 62.100 0.007 0.000 1.141 99 T CB -0.158 68.713 68.868 0.004 0.000 0.868 99 T HN -0.011 nan 8.240 nan 0.000 0.444 100 V N 1.643 121.556 119.914 -0.001 0.000 2.358 100 V HA -0.111 4.009 4.120 0.001 0.000 0.246 100 V C 2.667 178.775 176.094 0.022 0.000 1.047 100 V CA 1.444 63.747 62.300 0.005 0.000 1.035 100 V CB -0.462 31.351 31.823 -0.017 0.000 0.658 100 V HN 0.402 nan 8.190 nan 0.000 0.452 101 E N 0.403 120.595 120.200 -0.013 0.000 2.110 101 E HA -0.175 4.175 4.350 0.001 0.000 0.193 101 E C 2.341 178.927 176.600 -0.023 0.000 0.988 101 E CA 1.494 57.866 56.400 -0.046 0.000 0.804 101 E CB -0.452 29.213 29.700 -0.057 0.000 0.745 101 E HN 0.582 nan 8.360 nan 0.000 0.458 102 A N 0.870 123.694 122.820 0.008 0.000 1.969 102 A HA -0.086 4.235 4.320 0.001 0.000 0.218 102 A C 2.325 179.953 177.584 0.073 0.000 1.169 102 A CA 0.818 52.871 52.037 0.027 0.000 0.635 102 A CB -0.523 18.496 19.000 0.031 0.000 0.810 102 A HN 0.172 nan 8.150 nan 0.000 0.445 103 L N -0.712 120.582 121.223 0.117 0.000 2.217 103 L HA -0.055 4.285 4.340 0.001 0.000 0.211 103 L C 2.294 179.378 176.870 0.357 0.000 1.107 103 L CA 0.639 55.620 54.840 0.235 0.000 0.783 103 L CB -0.340 41.854 42.059 0.225 0.000 0.919 103 L HN 0.363 nan 8.230 nan 0.000 0.442 104 I N -0.194 120.512 120.570 0.226 0.000 2.315 104 I HA -0.242 3.929 4.170 0.001 0.000 0.248 104 I C 2.769 178.871 176.117 -0.024 0.000 1.117 104 I CA 1.015 62.325 61.300 0.017 0.000 1.404 104 I CB -0.318 37.456 38.000 -0.377 0.000 1.071 104 I HN 0.193 nan 8.210 nan 0.000 0.419 105 A N 0.728 123.534 122.820 -0.023 0.000 1.902 105 A HA -0.227 4.093 4.320 0.001 0.000 0.217 105 A C 2.237 179.830 177.584 0.015 0.000 1.181 105 A CA 1.518 53.540 52.037 -0.025 0.000 0.623 105 A CB -0.793 18.189 19.000 -0.029 0.000 0.818 105 A HN 0.371 nan 8.150 nan 0.000 0.443 106 L N -1.727 119.540 121.223 0.072 0.000 2.017 106 L HA -0.140 4.200 4.340 0.001 0.000 0.208 106 L C 2.293 179.215 176.870 0.086 0.000 1.073 106 L CA 2.318 57.197 54.840 0.066 0.000 0.745 106 L CB -0.944 41.198 42.059 0.139 0.000 0.894 106 L HN 0.510 nan 8.230 nan 0.000 0.432 107 Y N 0.411 120.760 120.300 0.082 0.000 2.165 107 Y HA -0.296 4.254 4.550 0.001 0.000 0.286 107 Y C 2.729 178.659 175.900 0.050 0.000 1.155 107 Y CA 2.035 60.176 58.100 0.068 0.000 1.164 107 Y CB -0.161 38.286 38.460 -0.022 0.000 0.978 107 Y HN 0.151 nan 8.280 nan 0.000 0.513 108 R N -0.166 120.506 120.500 0.288 0.000 2.096 108 R HA -0.176 4.165 4.340 0.001 0.000 0.235 108 R C 1.891 178.180 176.300 -0.018 0.000 1.127 108 R CA 1.416 57.627 56.100 0.185 0.000 0.968 108 R CB -0.289 30.105 30.300 0.157 0.000 0.861 108 R HN 0.409 nan 8.270 nan 0.000 0.440 109 N N 0.120 118.742 118.700 -0.129 0.000 2.270 109 N HA -0.064 4.676 4.740 0.001 0.000 0.181 109 N C 1.600 176.986 175.510 -0.206 0.000 1.016 109 N CA 0.951 53.821 53.050 -0.300 0.000 0.870 109 N CB 0.162 38.166 38.487 -0.805 0.000 0.979 109 N HN 0.160 nan 8.380 nan 0.000 0.431 110 I N 0.111 120.574 120.570 -0.178 0.000 2.385 110 I HA 0.043 4.213 4.170 0.001 0.000 0.244 110 I C 1.847 177.829 176.117 -0.224 0.000 1.089 110 I CA 0.755 61.963 61.300 -0.154 0.000 1.410 110 I CB -0.931 36.983 38.000 -0.143 0.000 1.117 110 I HN -0.057 nan 8.210 nan 0.000 0.429 111 A N -0.430 122.148 122.820 -0.404 0.000 2.229 111 A HA 0.558 4.878 4.320 0.001 0.000 0.211 111 A C 1.200 178.631 177.584 -0.254 0.000 1.193 111 A CA 0.680 52.457 52.037 -0.432 0.000 0.879 111 A CB 0.137 18.651 19.000 -0.810 0.000 0.911 111 A HN 0.525 nan 8.150 nan 0.000 0.492 112 G N -0.363 108.350 108.800 -0.145 0.000 2.428 112 G HA2 0.031 3.992 3.960 0.001 0.000 0.202 112 G HA3 0.031 3.992 3.960 0.001 0.000 0.202 112 G C -0.609 174.399 174.900 0.181 0.000 1.247 112 G CA -0.159 44.950 45.100 0.015 0.000 1.020 112 G HN 0.519 nan 8.290 nan 0.000 0.529 113 E N 0.386 120.669 120.200 0.139 0.000 2.257 113 E HA 0.438 4.788 4.350 0.001 0.000 0.278 113 E C 0.570 177.107 176.600 -0.105 0.000 1.049 113 E CA -0.383 56.111 56.400 0.157 0.000 0.876 113 E CB 0.161 29.939 29.700 0.129 0.000 1.035 113 E HN 0.617 nan 8.360 nan 0.000 0.419 114 H N 3.168 121.788 119.070 -0.750 0.000 2.707 114 H HA 0.086 4.643 4.556 0.000 0.000 0.359 114 H C 0.418 175.195 175.328 -0.919 0.000 1.113 114 H CA 0.494 55.837 56.048 -1.176 0.000 1.422 114 H CB 1.211 29.507 29.762 -2.443 0.000 1.443 114 H HN 0.576 nan 8.280 nan 0.000 0.591 115 S N 1.920 117.372 115.700 -0.413 0.000 2.371 115 S HA -0.118 4.353 4.470 0.001 0.000 0.224 115 S C 0.427 174.971 174.600 -0.094 0.000 1.029 115 S CA 1.142 59.223 58.200 -0.198 0.000 0.978 115 S CB 0.182 63.275 63.200 -0.178 0.000 0.833 115 S HN 0.656 nan 8.310 nan 0.000 0.466 116 D N -0.904 119.555 120.400 0.098 0.000 2.378 116 D HA 0.247 4.887 4.640 0.001 0.000 0.265 116 D C -0.170 175.940 176.300 -0.318 0.000 1.229 116 D CA -0.631 53.331 54.000 -0.064 0.000 0.914 116 D CB -0.121 40.693 40.800 0.023 0.000 1.140 116 D HN 0.191 nan 8.370 nan 0.000 0.516 117 W N 1.746 122.922 121.300 -0.206 0.000 2.350 117 W HA -0.132 4.528 4.660 -0.000 0.000 0.289 117 W C 1.696 178.116 176.519 -0.166 0.000 1.215 117 W CA 0.239 57.418 57.345 -0.277 0.000 1.236 117 W CB 0.281 29.654 29.460 -0.145 0.000 1.130 117 W HN 0.351 nan 8.180 nan 0.000 0.541 118 D N -0.152 120.318 120.400 0.116 0.000 2.144 118 D HA -0.191 4.449 4.640 0.001 0.000 0.200 118 D C 1.450 177.762 176.300 0.021 0.000 0.978 118 D CA 1.793 55.832 54.000 0.065 0.000 0.833 118 D CB -0.500 40.327 40.800 0.046 0.000 0.961 118 D HN 0.244 nan 8.370 nan 0.000 0.470 119 D N -0.573 119.817 120.400 -0.015 0.000 2.144 119 D HA -0.197 4.444 4.640 0.001 0.000 0.200 119 D C 2.014 178.296 176.300 -0.030 0.000 0.978 119 D CA 0.638 54.628 54.000 -0.016 0.000 0.833 119 D CB -0.110 40.697 40.800 0.012 0.000 0.961 119 D HN 0.126 nan 8.370 nan 0.000 0.470 120 Y N 1.250 121.378 120.300 -0.286 0.000 2.145 120 Y HA -0.096 4.455 4.550 0.001 0.000 0.286 120 Y C 2.242 178.099 175.900 -0.071 0.000 1.145 120 Y CA 1.745 59.692 58.100 -0.256 0.000 1.148 120 Y CB -0.198 37.975 38.460 -0.478 0.000 0.981 120 Y HN -0.138 nan 8.280 nan 0.000 0.507 121 R N -0.106 120.407 120.500 0.021 0.000 2.096 121 R HA -0.273 4.067 4.340 0.001 0.000 0.240 121 R C 2.437 178.680 176.300 -0.096 0.000 1.139 121 R CA 2.046 58.122 56.100 -0.040 0.000 0.952 121 R CB -0.581 29.734 30.300 0.025 0.000 0.854 121 R HN 0.500 nan 8.270 nan 0.000 0.436 122 Q N 0.319 120.082 119.800 -0.062 0.000 2.084 122 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 122 Q C 2.064 178.016 176.000 -0.080 0.000 0.978 122 Q CA 1.651 57.421 55.803 -0.055 0.000 0.844 122 Q CB -0.076 28.645 28.738 -0.028 0.000 0.898 122 Q HN 0.400 nan 8.270 nan 0.000 0.426 123 A N 0.708 123.463 122.820 -0.110 0.000 1.902 123 A HA -0.195 4.125 4.320 0.001 0.000 0.217 123 A C 2.042 179.528 177.584 -0.162 0.000 1.181 123 A CA 1.595 53.562 52.037 -0.116 0.000 0.623 123 A CB -0.475 18.461 19.000 -0.106 0.000 0.818 123 A HN 0.412 nan 8.150 nan 0.000 0.443 124 M N -0.390 119.044 119.600 -0.277 0.000 2.159 124 M HA -0.099 4.382 4.480 0.001 0.000 0.263 124 M C 2.185 178.412 176.300 -0.122 0.000 1.063 124 M CA 1.255 56.409 55.300 -0.243 0.000 1.110 124 M CB -1.386 31.021 32.600 -0.321 0.000 1.374 124 M HN 0.249 nan 8.290 nan 0.000 0.411 125 V N -0.227 119.627 119.914 -0.100 0.000 2.379 125 V HA -0.204 3.916 4.120 0.001 0.000 0.245 125 V C 2.387 178.455 176.094 -0.045 0.000 1.044 125 V CA 1.968 64.233 62.300 -0.059 0.000 1.036 125 V CB -1.178 30.617 31.823 -0.047 0.000 0.664 125 V HN 0.440 nan 8.190 nan 0.000 0.453 126 T N -0.285 114.241 114.554 -0.047 0.000 2.759 126 T HA -0.219 4.131 4.350 0.001 0.000 0.269 126 T C 1.365 176.050 174.700 -0.025 0.000 1.042 126 T CA 1.960 64.042 62.100 -0.031 0.000 1.140 126 T CB -0.343 68.508 68.868 -0.028 0.000 0.864 126 T HN 0.471 nan 8.240 nan 0.000 0.455 127 D N -0.016 120.364 120.400 -0.033 0.000 2.328 127 D HA 0.184 4.825 4.640 0.001 0.000 0.221 127 D C 0.315 176.606 176.300 -0.016 0.000 1.072 127 D CA -0.102 53.886 54.000 -0.020 0.000 0.850 127 D CB 0.033 40.822 40.800 -0.018 0.000 0.922 127 D HN 0.204 nan 8.370 nan 0.000 0.516 128 R N 0.442 120.929 120.500 -0.022 0.000 3.416 128 R HA -0.186 4.154 4.340 0.001 0.000 0.263 128 R C -0.425 175.869 176.300 -0.009 0.000 1.053 128 R CA 0.258 56.349 56.100 -0.014 0.000 0.705 128 R CB -1.467 28.829 30.300 -0.006 0.000 1.124 128 R HN 0.104 nan 8.270 nan 0.000 0.444 129 R N 0.495 120.984 120.500 -0.019 0.000 2.679 129 R HA 0.274 4.614 4.340 0.001 0.000 0.268 129 R C 0.348 176.653 176.300 0.008 0.000 1.044 129 R CA 0.035 56.132 56.100 -0.005 0.000 1.105 129 R CB 0.837 31.124 30.300 -0.022 0.000 0.989 129 R HN 0.019 nan 8.270 nan 0.000 0.447 130 V N 3.764 123.694 119.914 0.027 0.000 2.789 130 V HA 0.362 4.482 4.120 0.001 0.000 0.311 130 V C -0.216 175.909 176.094 0.051 0.000 1.073 130 V CA -0.908 61.412 62.300 0.033 0.000 0.921 130 V CB 2.508 34.349 31.823 0.030 0.000 1.009 130 V HN 0.558 nan 8.190 nan 0.000 0.426 131 L N 4.746 126.000 121.223 0.053 0.000 2.257 131 L HA 0.577 4.917 4.340 0.001 0.000 0.290 131 L C -0.836 176.071 176.870 0.061 0.000 1.044 131 L CA -0.643 54.238 54.840 0.069 0.000 0.810 131 L CB 1.212 43.312 42.059 0.070 0.000 1.193 131 L HN 0.629 nan 8.230 nan 0.000 0.425 132 L N 5.172 126.436 121.223 0.069 0.000 2.257 132 L HA 0.452 4.792 4.340 0.001 0.000 0.290 132 L C -0.453 176.457 176.870 0.066 0.000 1.044 132 L CA 0.453 55.329 54.840 0.061 0.000 0.810 132 L CB 1.394 43.490 42.059 0.061 0.000 1.193 132 L HN 0.500 nan 8.230 nan 0.000 0.425 133 T N 6.733 121.319 114.554 0.053 0.000 2.772 133 T HA 0.474 4.825 4.350 0.001 0.000 0.288 133 T C -0.792 173.932 174.700 0.040 0.000 0.994 133 T CA -0.134 61.997 62.100 0.051 0.000 0.951 133 T CB 0.889 69.783 68.868 0.043 0.000 0.933 133 T HN 0.488 nan 8.240 nan 0.000 0.447 134 L N 7.641 128.887 121.223 0.039 0.000 2.337 134 L HA 0.469 4.809 4.340 0.001 0.000 0.269 134 L C -2.445 174.444 176.870 0.031 0.000 1.018 134 L CA -2.271 52.586 54.840 0.029 0.000 0.876 134 L CB 0.961 43.030 42.059 0.016 0.000 1.236 134 L HN 0.273 nan 8.230 nan 0.000 0.436 135 P HA 0.139 nan 4.420 nan 0.000 0.276 135 P C -0.228 177.098 177.300 0.044 0.000 1.243 135 P CA -0.023 63.097 63.100 0.034 0.000 0.768 135 P CB 0.770 32.487 31.700 0.028 0.000 0.856 136 I N 2.775 123.379 120.570 0.056 0.000 2.483 136 I HA -0.035 4.135 4.170 0.001 0.000 0.291 136 I C 1.466 177.624 176.117 0.069 0.000 1.112 136 I CA 0.421 61.756 61.300 0.059 0.000 1.350 136 I CB -0.101 37.941 38.000 0.069 0.000 1.419 136 I HN 0.338 nan 8.210 nan 0.000 0.523 137 S N 3.432 119.183 115.700 0.085 0.000 2.456 137 S HA 0.006 4.476 4.470 0.001 0.000 0.224 137 S C 0.220 174.928 174.600 0.180 0.000 1.035 137 S CA 0.550 58.813 58.200 0.106 0.000 0.940 137 S CB -0.025 63.230 63.200 0.091 0.000 0.799 137 S HN 0.712 nan 8.310 nan 0.000 0.508 138 H N 0.027 119.130 119.070 0.056 0.000 2.996 138 H HA 0.572 5.128 4.556 0.001 0.000 0.368 138 H C -1.282 174.099 175.328 0.089 0.000 1.185 138 H CA -0.913 55.184 56.048 0.082 0.000 1.160 138 H CB 1.631 31.454 29.762 0.103 0.000 1.820 138 H HN -0.011 nan 8.280 nan 0.000 0.547 139 V N 2.697 122.363 119.914 -0.414 0.000 2.789 139 V HA 0.778 4.899 4.120 0.001 0.000 0.311 139 V C -1.447 174.458 176.094 -0.317 0.000 1.073 139 V CA -0.746 61.368 62.300 -0.310 0.000 0.921 139 V CB 1.304 32.987 31.823 -0.233 0.000 1.009 139 V HN 0.903 nan 8.190 nan 0.000 0.426 140 Y N 1.166 121.318 120.300 -0.246 0.000 2.705 140 Y HA 1.065 5.615 4.550 0.001 0.000 0.332 140 Y C -0.016 175.816 175.900 -0.113 0.000 1.221 140 Y CA -0.416 57.607 58.100 -0.129 0.000 1.059 140 Y CB 1.301 39.733 38.460 -0.047 0.000 1.298 140 Y HN 1.750 nan 8.280 nan 0.000 0.459 141 G N 0.022 108.854 108.800 0.053 0.000 2.320 141 G HA2 0.265 4.226 3.960 0.001 0.000 0.274 141 G HA3 0.265 4.226 3.960 0.001 0.000 0.274 141 G C -2.482 172.180 174.900 -0.397 0.000 1.324 141 G CA -0.736 44.151 45.100 -0.355 0.000 0.957 141 G HN 0.870 nan 8.290 nan 0.000 0.481 142 L N 2.315 123.017 121.223 -0.870 0.000 2.433 142 L HA 0.391 4.731 4.340 0.001 0.000 0.256 142 L C -2.143 174.464 176.870 -0.438 0.000 1.063 142 L CA -1.668 52.882 54.840 -0.484 0.000 0.922 142 L CB 1.999 43.791 42.059 -0.444 0.000 1.238 142 L HN 0.383 nan 8.230 nan 0.000 0.466 143 P HA 0.202 nan 4.420 nan 0.000 0.274 143 P C -2.590 174.629 177.300 -0.135 0.000 1.256 143 P CA -1.586 61.364 63.100 -0.250 0.000 0.795 143 P CB -0.233 31.271 31.700 -0.327 0.000 1.038 144 P HA -0.089 nan 4.420 nan 0.000 0.263 144 P C 0.936 178.226 177.300 -0.017 0.000 1.175 144 P CA 1.438 64.516 63.100 -0.037 0.000 0.761 144 P CB -0.329 31.352 31.700 -0.031 0.000 0.794 145 G N 2.994 111.802 108.800 0.013 0.000 2.232 145 G HA2 -0.309 3.652 3.960 0.001 0.000 0.226 145 G HA3 -0.309 3.652 3.960 0.001 0.000 0.226 145 G C 0.645 175.566 174.900 0.035 0.000 0.996 145 G CA 0.347 45.463 45.100 0.026 0.000 0.626 145 G HN 0.543 nan 8.290 nan 0.000 0.509 146 M N 0.428 120.044 119.600 0.026 0.000 2.382 146 M HA 0.408 4.888 4.480 0.001 0.000 0.247 146 M C 1.232 177.547 176.300 0.024 0.000 1.104 146 M CA 0.282 55.599 55.300 0.028 0.000 1.030 146 M CB 0.209 32.831 32.600 0.036 0.000 1.424 146 M HN 0.233 nan 8.290 nan 0.000 0.486 147 R N 0.000 120.525 120.500 0.042 0.000 2.786 147 R HA 0.000 4.340 4.340 0.001 0.000 0.208 147 R CA 0.000 56.164 56.100 0.107 0.000 0.921 147 R CB 0.000 30.341 30.300 0.068 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535