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 2aq6_1_A 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 31.861 31.823 0.064 0.000 1.184 6 F N 1.828 121.761 119.950 -0.028 0.000 2.115 6 F HA -0.220 4.307 4.527 0.001 0.000 0.300 6 F C 1.664 177.428 175.800 -0.059 0.000 1.092 6 F CA 2.920 60.894 58.000 -0.044 0.000 1.245 6 F CB 0.121 39.096 39.000 -0.041 0.000 0.995 6 F HN 0.861 nan 8.300 nan 0.000 0.481 7 D N 0.121 120.569 120.400 0.080 0.000 2.218 7 D HA -0.166 4.474 4.640 0.001 0.000 0.204 7 D C 1.830 178.058 176.300 -0.119 0.000 0.976 7 D CA 1.355 55.340 54.000 -0.026 0.000 0.853 7 D CB -0.463 40.360 40.800 0.038 0.000 0.939 7 D HN 0.360 nan 8.370 nan 0.000 0.481 8 D N 0.266 120.609 120.400 -0.096 0.000 2.144 8 D HA -0.090 4.550 4.640 0.001 0.000 0.200 8 D C 1.843 178.041 176.300 -0.171 0.000 0.978 8 D CA 0.735 54.677 54.000 -0.098 0.000 0.833 8 D CB -0.000 40.766 40.800 -0.056 0.000 0.961 8 D HN 0.257 nan 8.370 nan 0.000 0.470 9 K N 0.203 120.444 120.400 -0.265 0.000 2.057 9 K HA -0.020 4.301 4.320 0.001 0.000 0.206 9 K C 2.313 178.699 176.600 -0.357 0.000 1.050 9 K CA 0.524 56.614 56.287 -0.329 0.000 0.935 9 K CB -0.055 32.158 32.500 -0.479 0.000 0.715 9 K HN 0.133 nan 8.250 nan 0.000 0.439 10 L N 0.841 121.811 121.223 -0.422 0.000 2.056 10 L HA -0.162 4.179 4.340 0.001 0.000 0.207 10 L C 2.294 178.983 176.870 -0.302 0.000 1.078 10 L CA 1.003 55.623 54.840 -0.365 0.000 0.749 10 L CB -0.373 41.483 42.059 -0.337 0.000 0.901 10 L HN 0.157 nan 8.230 nan 0.000 0.433 11 L N -0.459 120.605 121.223 -0.265 0.000 2.141 11 L HA -0.159 4.182 4.340 0.001 0.000 0.209 11 L C 2.826 179.500 176.870 -0.327 0.000 1.094 11 L CA 0.911 55.566 54.840 -0.309 0.000 0.763 11 L CB -0.668 41.287 42.059 -0.173 0.000 0.908 11 L HN 0.238 nan 8.230 nan 0.000 0.437 12 A N -0.384 122.304 122.820 -0.219 0.000 1.972 12 A HA -0.125 4.195 4.320 0.001 0.000 0.219 12 A C 2.331 179.811 177.584 -0.173 0.000 1.169 12 A CA 1.477 53.416 52.037 -0.163 0.000 0.635 12 A CB -0.635 18.290 19.000 -0.125 0.000 0.810 12 A HN 0.194 nan 8.150 nan 0.000 0.446 13 V N 0.182 119.975 119.914 -0.201 0.000 2.307 13 V HA -0.258 3.863 4.120 0.001 0.000 0.245 13 V C 2.405 178.404 176.094 -0.158 0.000 1.045 13 V CA 2.033 64.236 62.300 -0.162 0.000 1.024 13 V CB -0.619 31.097 31.823 -0.178 0.000 0.651 13 V HN 0.584 nan 8.190 nan 0.000 0.449 14 I N -0.099 120.308 120.570 -0.271 0.000 2.226 14 I HA -0.223 3.947 4.170 0.001 0.000 0.245 14 I C 2.666 178.629 176.117 -0.257 0.000 1.100 14 I CA 1.786 62.901 61.300 -0.309 0.000 1.374 14 I CB -0.425 37.217 38.000 -0.597 0.000 1.057 14 I HN 0.311 nan 8.210 nan 0.000 0.413 15 S N 0.646 116.108 115.700 -0.396 0.000 2.423 15 S HA -0.083 4.387 4.470 0.001 0.000 0.231 15 S C 1.839 176.439 174.600 0.000 0.000 1.014 15 S CA 1.354 59.484 58.200 -0.117 0.000 0.965 15 S CB -0.402 62.789 63.200 -0.016 0.000 0.785 15 S HN 0.552 nan 8.310 nan 0.000 0.495 16 G N 0.687 109.464 108.800 -0.038 0.000 3.181 16 G HA2 0.277 4.238 3.960 0.001 0.000 0.219 16 G HA3 0.277 4.238 3.960 0.001 0.000 0.219 16 G C 0.132 175.022 174.900 -0.016 0.000 1.182 16 G CA -0.447 44.642 45.100 -0.019 0.000 0.791 16 G HN 0.551 nan 8.290 nan 0.000 0.537 17 N N -1.706 116.990 118.700 -0.006 0.000 2.774 17 N HA 0.403 5.144 4.740 0.001 0.000 0.264 17 N C 0.415 175.764 175.510 -0.268 0.000 1.415 17 N CA -0.242 52.783 53.050 -0.041 0.000 0.815 17 N CB 1.488 40.009 38.487 0.058 0.000 1.514 17 N HN -0.041 nan 8.380 nan 0.000 0.523 18 S N -0.039 115.431 115.700 -0.385 0.000 2.893 18 S HA 0.331 4.801 4.470 0.001 0.000 0.258 18 S C -0.232 174.044 174.600 -0.540 0.000 1.034 18 S CA -0.472 57.279 58.200 -0.749 0.000 1.167 18 S CB 0.005 62.988 63.200 -0.363 0.000 1.137 18 S HN 0.494 nan 8.310 nan 0.000 0.650 19 I N 0.516 121.000 120.570 -0.142 0.000 2.686 19 I HA 0.772 4.943 4.170 0.001 0.000 0.295 19 I C -0.672 175.627 176.117 0.302 0.000 1.114 19 I CA -0.475 60.891 61.300 0.111 0.000 1.038 19 I CB 1.788 39.815 38.000 0.045 0.000 1.238 19 I HN 0.285 nan 8.210 nan 0.000 0.420 20 G N 5.077 114.038 108.800 0.269 0.000 2.660 20 G HA2 0.535 4.495 3.960 0.001 0.000 0.290 20 G HA3 0.535 4.495 3.960 0.001 0.000 0.290 20 G C -1.990 172.953 174.900 0.071 0.000 1.432 20 G CA -0.494 44.694 45.100 0.147 0.000 0.807 20 G HN 0.389 nan 8.290 nan 0.000 0.485 21 V N 1.022 120.947 119.914 0.019 0.000 2.348 21 V HA 0.405 4.526 4.120 0.001 0.000 0.270 21 V C -0.086 176.005 176.094 -0.005 0.000 1.037 21 V CA -0.537 61.768 62.300 0.008 0.000 0.872 21 V CB 0.935 32.752 31.823 -0.010 0.000 1.002 21 V HN 0.659 nan 8.190 nan 0.000 0.464 22 L N 5.784 127.014 121.223 0.011 0.000 2.276 22 L HA 0.771 5.111 4.340 0.001 0.000 0.286 22 L C 0.363 177.241 176.870 0.014 0.000 1.061 22 L CA 0.184 55.028 54.840 0.008 0.000 0.807 22 L CB 1.048 43.121 42.059 0.023 0.000 1.177 22 L HN 0.681 nan 8.230 nan 0.000 0.429 23 A N 3.722 126.550 122.820 0.013 0.000 2.273 23 A HA 0.704 5.025 4.320 0.001 0.000 0.315 23 A C -0.026 177.574 177.584 0.028 0.000 1.256 23 A CA -0.057 51.993 52.037 0.022 0.000 0.851 23 A CB 0.363 19.378 19.000 0.026 0.000 1.172 23 A HN 0.811 nan 8.150 nan 0.000 0.508 24 T N -0.272 114.300 114.554 0.030 0.000 2.949 24 T HA 0.774 5.124 4.350 0.001 0.000 0.287 24 T C -0.203 174.516 174.700 0.033 0.000 1.034 24 T CA -0.656 61.464 62.100 0.032 0.000 1.018 24 T CB 0.961 69.850 68.868 0.035 0.000 1.135 24 T HN 0.378 nan 8.240 nan 0.000 0.532 25 I N 1.438 122.028 120.570 0.033 0.000 2.339 25 I HA 0.362 4.532 4.170 0.001 0.000 0.290 25 I C 0.561 176.702 176.117 0.041 0.000 0.994 25 I CA -1.047 60.270 61.300 0.028 0.000 1.191 25 I CB 1.564 39.576 38.000 0.020 0.000 1.343 25 I HN 0.554 nan 8.210 nan 0.000 0.458 26 K N 4.248 124.673 120.400 0.043 0.000 2.132 26 K HA 0.098 4.419 4.320 0.001 0.000 0.240 26 K C 1.407 178.049 176.600 0.070 0.000 1.036 26 K CA -0.477 55.871 56.287 0.101 0.000 0.888 26 K CB 0.429 32.997 32.500 0.114 0.000 1.071 26 K HN 0.638 nan 8.250 nan 0.000 0.502 27 H N 1.319 120.394 119.070 0.010 0.000 2.353 27 H HA -0.166 4.390 4.556 0.001 0.000 0.298 27 H C 0.899 176.231 175.328 0.007 0.000 1.103 27 H CA 2.075 58.128 56.048 0.008 0.000 1.293 27 H CB -0.539 29.227 29.762 0.008 0.000 1.372 27 H HN 0.739 nan 8.280 nan 0.000 0.501 28 D N -0.576 119.282 120.400 -0.903 0.000 2.336 28 D HA 0.119 4.759 4.640 0.001 0.000 0.229 28 D C 1.658 177.814 176.300 -0.239 0.000 1.061 28 D CA 0.802 54.475 54.000 -0.544 0.000 0.875 28 D CB -0.400 40.027 40.800 -0.622 0.000 0.904 28 D HN 0.670 nan 8.370 nan 0.000 0.525 29 G N 0.218 108.922 108.800 -0.161 0.000 2.217 29 G HA2 -0.332 3.629 3.960 0.001 0.000 0.246 29 G HA3 -0.332 3.629 3.960 0.001 0.000 0.246 29 G C 0.377 175.244 174.900 -0.056 0.000 0.990 29 G CA 0.036 45.089 45.100 -0.078 0.000 0.627 29 G HN 0.618 nan 8.290 nan 0.000 0.522 30 R N 1.432 121.889 120.500 -0.071 0.000 2.539 30 R HA 0.472 4.812 4.340 0.001 0.000 0.275 30 R C -2.382 173.912 176.300 -0.009 0.000 1.077 30 R CA -1.293 54.786 56.100 -0.035 0.000 1.097 30 R CB 0.599 30.878 30.300 -0.035 0.000 1.018 30 R HN 0.118 nan 8.270 nan 0.000 0.483 31 P HA 0.071 nan 4.420 nan 0.000 0.278 31 P C -1.572 175.740 177.300 0.021 0.000 1.238 31 P CA -0.230 62.879 63.100 0.015 0.000 0.794 31 P CB 0.904 32.614 31.700 0.017 0.000 0.955 32 Q N 2.116 121.933 119.800 0.028 0.000 2.333 32 Q HA 0.512 4.853 4.340 0.001 0.000 0.267 32 Q C -1.527 174.489 176.000 0.027 0.000 1.012 32 Q CA -0.636 55.186 55.803 0.031 0.000 0.824 32 Q CB 0.809 29.571 28.738 0.040 0.000 1.290 32 Q HN 0.384 nan 8.270 nan 0.000 0.449 33 L N 2.353 123.590 121.223 0.023 0.000 2.322 33 L HA 0.643 4.984 4.340 0.001 0.000 0.281 33 L C -0.695 176.189 176.870 0.023 0.000 1.014 33 L CA -0.627 54.225 54.840 0.020 0.000 0.815 33 L CB 2.032 44.099 42.059 0.014 0.000 1.247 33 L HN 0.635 nan 8.230 nan 0.000 0.421 34 S N 1.324 117.039 115.700 0.025 0.000 2.564 34 S HA 0.464 4.934 4.470 0.001 0.000 0.274 34 S C -1.120 173.501 174.600 0.034 0.000 1.124 34 S CA -1.022 57.196 58.200 0.030 0.000 0.869 34 S CB 2.002 65.223 63.200 0.035 0.000 1.105 34 S HN 0.717 nan 8.310 nan 0.000 0.472 35 N N 0.556 119.280 118.700 0.039 0.000 2.473 35 N HA 0.628 5.368 4.740 0.001 0.000 0.291 35 N C -0.518 175.030 175.510 0.063 0.000 1.083 35 N CA -0.645 52.434 53.050 0.049 0.000 0.951 35 N CB 1.241 39.754 38.487 0.043 0.000 1.164 35 N HN 0.561 nan 8.380 nan 0.000 0.480 36 V N -1.507 118.460 119.914 0.089 0.000 3.078 36 V HA 0.556 4.676 4.120 0.001 0.000 0.311 36 V C -0.519 175.667 176.094 0.153 0.000 1.138 36 V CA -1.101 61.265 62.300 0.111 0.000 1.007 36 V CB 1.540 33.432 31.823 0.115 0.000 1.045 36 V HN 0.821 nan 8.190 nan 0.000 0.432 37 Q N 1.584 121.462 119.800 0.129 0.000 2.241 37 Q HA 0.656 4.996 4.340 0.001 0.000 0.254 37 Q C -1.482 174.625 176.000 0.179 0.000 0.917 37 Q CA -0.620 55.239 55.803 0.092 0.000 0.919 37 Q CB 1.649 30.412 28.738 0.041 0.000 1.237 37 Q HN 0.971 nan 8.270 nan 0.000 0.434 38 Y N -0.226 120.115 120.300 0.070 0.000 2.644 38 Y HA 0.546 5.096 4.550 0.001 0.000 0.338 38 Y C -1.715 174.273 175.900 0.147 0.000 1.119 38 Y CA -1.216 56.944 58.100 0.100 0.000 1.060 38 Y CB 1.347 39.855 38.460 0.081 0.000 1.294 38 Y HN 0.643 nan 8.280 nan 0.000 0.472 39 H N 2.198 121.439 119.070 0.286 0.000 2.589 39 H HA 0.386 4.942 4.556 0.001 0.000 0.351 39 H C -2.169 173.400 175.328 0.402 0.000 1.074 39 H CA -0.967 55.198 56.048 0.195 0.000 1.203 39 H CB 1.828 31.647 29.762 0.095 0.000 1.558 39 H HN 0.826 nan 8.280 nan 0.000 0.522 40 F N 4.860 124.580 119.950 -0.383 0.000 2.415 40 F HA 0.186 4.713 4.527 0.001 0.000 0.348 40 F C -0.623 174.883 175.800 -0.490 0.000 1.119 40 F CA -0.712 57.148 58.000 -0.232 0.000 1.069 40 F CB 0.952 39.951 39.000 -0.003 0.000 1.124 40 F HN 0.529 nan 8.300 nan 0.000 0.472 41 D N 8.929 128.776 120.400 -0.923 0.000 2.412 41 D HA 0.293 4.934 4.640 0.001 0.000 0.224 41 D C -1.783 173.878 176.300 -1.065 0.000 1.093 41 D CA -2.614 50.960 54.000 -0.709 0.000 0.850 41 D CB 1.567 42.214 40.800 -0.254 0.000 1.046 41 D HN 0.250 nan 8.370 nan 0.000 0.507 42 P HA -0.139 nan 4.420 nan 0.000 0.221 42 P C 1.424 178.572 177.300 -0.253 0.000 1.150 42 P CA 0.528 63.284 63.100 -0.573 0.000 0.800 42 P CB 0.490 32.073 31.700 -0.195 0.000 0.787 43 R N 1.269 121.650 120.500 -0.198 0.000 2.080 43 R HA -0.099 4.242 4.340 0.001 0.000 0.236 43 R C 1.790 178.039 176.300 -0.085 0.000 1.137 43 R CA 1.886 57.926 56.100 -0.100 0.000 0.943 43 R CB -0.204 30.054 30.300 -0.071 0.000 0.846 43 R HN 0.099 nan 8.270 nan 0.000 0.431 44 K N 0.106 120.441 120.400 -0.109 0.000 2.373 44 K HA 0.199 4.520 4.320 0.001 0.000 0.202 44 K C -0.254 176.311 176.600 -0.059 0.000 1.025 44 K CA -0.078 56.171 56.287 -0.064 0.000 1.115 44 K CB 0.614 33.088 32.500 -0.043 0.000 0.858 44 K HN 0.133 nan 8.250 nan 0.000 0.525 45 L N 1.946 123.096 121.223 -0.122 0.000 3.746 45 L HA -0.234 4.106 4.340 0.001 0.000 0.542 45 L C -0.970 175.922 176.870 0.036 0.000 1.268 45 L CA 0.293 55.129 54.840 -0.007 0.000 0.818 45 L CB -1.455 40.663 42.059 0.098 0.000 1.472 45 L HN 0.241 nan 8.230 nan 0.000 0.843 46 L N 0.779 121.960 121.223 -0.070 0.000 2.354 46 L HA 0.711 5.051 4.340 0.001 0.000 0.264 46 L C -0.038 176.884 176.870 0.086 0.000 1.008 46 L CA -0.746 54.106 54.840 0.019 0.000 0.819 46 L CB 2.561 44.617 42.059 -0.006 0.000 1.339 46 L HN 0.056 nan 8.230 nan 0.000 0.420 47 I N 1.692 122.328 120.570 0.110 0.000 2.418 47 I HA 0.335 4.505 4.170 0.001 0.000 0.287 47 I C -0.763 175.428 176.117 0.123 0.000 1.008 47 I CA -0.386 60.989 61.300 0.125 0.000 1.104 47 I CB 1.880 39.865 38.000 -0.025 0.000 1.264 47 I HN 0.581 nan 8.210 nan 0.000 0.438 48 Q N 5.924 125.842 119.800 0.197 0.000 2.316 48 Q HA 0.707 5.047 4.340 0.001 0.000 0.264 48 Q C -0.953 175.176 176.000 0.216 0.000 0.987 48 Q CA -0.797 55.117 55.803 0.185 0.000 0.852 48 Q CB 3.256 32.114 28.738 0.200 0.000 1.287 48 Q HN 0.565 nan 8.270 nan 0.000 0.448 49 V N -1.387 118.626 119.914 0.164 0.000 3.007 49 V HA 0.746 4.866 4.120 0.001 0.000 0.311 49 V C -0.855 175.318 176.094 0.131 0.000 1.120 49 V CA -0.795 61.602 62.300 0.162 0.000 0.980 49 V CB 2.136 34.047 31.823 0.147 0.000 1.033 49 V HN 0.674 nan 8.190 nan 0.000 0.429 50 S N 4.223 120.003 115.700 0.133 0.000 2.429 50 S HA 0.797 5.267 4.470 0.001 0.000 0.302 50 S C -0.393 174.265 174.600 0.097 0.000 1.115 50 S CA -0.557 57.716 58.200 0.122 0.000 1.095 50 S CB 0.042 63.336 63.200 0.157 0.000 0.987 50 S HN 1.261 nan 8.310 nan 0.000 0.474 51 I N 1.625 122.240 120.570 0.075 0.000 3.042 51 I HA 0.946 5.116 4.170 0.001 0.000 0.310 51 I C -0.563 175.580 176.117 0.044 0.000 1.117 51 I CA -1.558 59.778 61.300 0.060 0.000 1.003 51 I CB 1.900 39.932 38.000 0.054 0.000 1.228 51 I HN 0.607 nan 8.210 nan 0.000 0.443 52 A N 2.093 124.934 122.820 0.036 0.000 2.304 52 A HA 0.438 4.758 4.320 0.001 0.000 0.323 52 A C 0.622 178.218 177.584 0.020 0.000 1.195 52 A CA -0.405 51.646 52.037 0.024 0.000 0.826 52 A CB 1.379 20.392 19.000 0.021 0.000 1.184 52 A HN 0.893 nan 8.150 nan 0.000 0.496 53 E N 2.434 122.642 120.200 0.014 0.000 2.114 53 E HA -0.157 4.194 4.350 0.001 0.000 0.199 53 E C -0.675 175.932 176.600 0.011 0.000 1.008 53 E CA 2.781 59.188 56.400 0.012 0.000 0.810 53 E CB -0.569 29.136 29.700 0.007 0.000 0.739 53 E HN 0.582 nan 8.360 nan 0.000 0.456 54 P HA -0.082 nan 4.420 nan 0.000 0.226 54 P C -0.246 177.059 177.300 0.009 0.000 1.153 54 P CA 0.566 63.670 63.100 0.007 0.000 0.777 54 P CB 0.103 31.806 31.700 0.005 0.000 0.794 55 R N 0.325 120.834 120.500 0.014 0.000 2.643 55 R HA 0.243 4.584 4.340 0.001 0.000 0.270 55 R C 1.705 178.016 176.300 0.017 0.000 1.061 55 R CA 0.265 56.376 56.100 0.017 0.000 1.107 55 R CB -0.584 29.730 30.300 0.024 0.000 0.999 55 R HN 0.019 nan 8.270 nan 0.000 0.460 56 A N 3.907 126.737 122.820 0.017 0.000 1.908 56 A HA -0.270 4.050 4.320 0.001 0.000 0.218 56 A C 1.886 179.487 177.584 0.027 0.000 1.181 56 A CA 2.150 54.197 52.037 0.018 0.000 0.627 56 A CB -0.400 18.611 19.000 0.020 0.000 0.818 56 A HN 0.791 nan 8.150 nan 0.000 0.445 57 K N -1.095 119.323 120.400 0.030 0.000 2.152 57 K HA -0.123 4.197 4.320 0.001 0.000 0.206 57 K C 1.687 178.307 176.600 0.033 0.000 1.048 57 K CA 1.937 58.244 56.287 0.034 0.000 0.933 57 K CB -0.865 31.657 32.500 0.035 0.000 0.721 57 K HN 0.297 nan 8.250 nan 0.000 0.447 58 T N 1.021 115.593 114.554 0.030 0.000 2.812 58 T HA -0.015 4.335 4.350 0.001 0.000 0.264 58 T C 1.846 176.561 174.700 0.026 0.000 1.042 58 T CA 1.102 63.219 62.100 0.029 0.000 1.140 58 T CB -0.116 68.767 68.868 0.026 0.000 0.870 58 T HN 0.298 nan 8.240 nan 0.000 0.445 59 R N 1.151 121.664 120.500 0.022 0.000 2.120 59 R HA -0.026 4.315 4.340 0.001 0.000 0.234 59 R C 2.341 178.657 176.300 0.028 0.000 1.123 59 R CA 1.141 57.253 56.100 0.020 0.000 0.975 59 R CB -0.218 30.089 30.300 0.011 0.000 0.866 59 R HN 0.317 nan 8.270 nan 0.000 0.446 60 N N 0.822 119.543 118.700 0.035 0.000 2.084 60 N HA -0.133 4.607 4.740 0.001 0.000 0.190 60 N C 1.798 177.331 175.510 0.038 0.000 1.030 60 N CA 1.157 54.234 53.050 0.045 0.000 0.849 60 N CB -0.214 38.303 38.487 0.049 0.000 1.012 60 N HN 0.196 nan 8.380 nan 0.000 0.423 61 L N 0.599 121.842 121.223 0.034 0.000 2.201 61 L HA -0.028 4.313 4.340 0.001 0.000 0.212 61 L C 2.276 179.162 176.870 0.028 0.000 1.105 61 L CA 0.646 55.505 54.840 0.031 0.000 0.775 61 L CB -0.124 41.953 42.059 0.031 0.000 0.913 61 L HN 0.060 nan 8.230 nan 0.000 0.440 62 R N -0.117 120.399 120.500 0.026 0.000 2.115 62 R HA -0.100 4.240 4.340 0.001 0.000 0.230 62 R C 2.236 178.549 176.300 0.023 0.000 1.111 62 R CA 1.055 57.168 56.100 0.022 0.000 0.976 62 R CB -0.427 29.885 30.300 0.019 0.000 0.870 62 R HN 0.375 nan 8.270 nan 0.000 0.445 63 R N 0.211 120.727 120.500 0.027 0.000 2.112 63 R HA -0.038 4.303 4.340 0.001 0.000 0.216 63 R C -0.354 175.962 176.300 0.027 0.000 1.080 63 R CA 0.878 56.995 56.100 0.028 0.000 0.996 63 R CB 0.372 30.694 30.300 0.037 0.000 0.902 63 R HN -0.082 nan 8.270 nan 0.000 0.449 64 D N -0.059 120.358 120.400 0.028 0.000 2.386 64 D HA 0.149 4.790 4.640 0.001 0.000 0.247 64 D C -2.129 174.187 176.300 0.027 0.000 1.336 64 D CA -2.097 51.918 54.000 0.026 0.000 0.976 64 D CB 2.087 42.902 40.800 0.026 0.000 1.257 64 D HN -0.003 nan 8.370 nan 0.000 0.570 65 P HA -0.034 nan 4.420 nan 0.000 0.239 65 P C 0.099 177.416 177.300 0.028 0.000 1.184 65 P CA 0.025 63.141 63.100 0.026 0.000 0.760 65 P CB 0.266 31.981 31.700 0.024 0.000 0.884 66 R N 0.812 121.329 120.500 0.028 0.000 2.449 66 R HA 0.451 4.791 4.340 0.001 0.000 0.296 66 R C 0.312 176.632 176.300 0.034 0.000 1.047 66 R CA 0.091 56.209 56.100 0.032 0.000 1.018 66 R CB 0.349 30.666 30.300 0.029 0.000 0.962 66 R HN 0.102 nan 8.270 nan 0.000 0.428 67 A N 1.941 124.783 122.820 0.038 0.000 2.539 67 A HA 0.681 5.002 4.320 0.001 0.000 0.296 67 A C -0.985 176.622 177.584 0.038 0.000 1.073 67 A CA -0.641 51.416 52.037 0.034 0.000 0.700 67 A CB 2.235 21.251 19.000 0.027 0.000 1.296 67 A HN 0.555 nan 8.150 nan 0.000 0.405 68 S N -0.089 115.629 115.700 0.030 0.000 2.549 68 S HA 0.756 5.226 4.470 0.001 0.000 0.280 68 S C -1.097 173.491 174.600 -0.020 0.000 1.109 68 S CA -0.318 57.895 58.200 0.023 0.000 0.905 68 S CB 1.239 64.481 63.200 0.070 0.000 1.081 68 S HN 0.559 nan 8.310 nan 0.000 0.477 69 I N 2.552 123.079 120.570 -0.071 0.000 2.512 69 I HA 0.393 4.564 4.170 0.001 0.000 0.287 69 I C -1.103 174.929 176.117 -0.140 0.000 1.069 69 I CA -0.536 60.699 61.300 -0.108 0.000 1.056 69 I CB 1.766 39.661 38.000 -0.174 0.000 1.229 69 I HN 0.415 nan 8.210 nan 0.000 0.429 70 L N 7.759 128.920 121.223 -0.104 0.000 2.289 70 L HA 0.687 5.027 4.340 0.001 0.000 0.285 70 L C -1.148 175.684 176.870 -0.063 0.000 1.049 70 L CA -0.433 54.348 54.840 -0.097 0.000 0.804 70 L CB 1.395 43.392 42.059 -0.104 0.000 1.195 70 L HN 0.338 nan 8.230 nan 0.000 0.428 71 V N 3.789 123.676 119.914 -0.046 0.000 2.540 71 V HA 0.379 4.500 4.120 0.001 0.000 0.302 71 V C -0.722 175.395 176.094 0.039 0.000 1.035 71 V CA -0.861 61.441 62.300 0.003 0.000 0.873 71 V CB 1.860 33.670 31.823 -0.022 0.000 0.992 71 V HN 0.667 nan 8.190 nan 0.000 0.428 72 D N 2.675 123.110 120.400 0.057 0.000 2.304 72 D HA 0.599 5.240 4.640 0.001 0.000 0.247 72 D C 0.368 176.696 176.300 0.046 0.000 1.089 72 D CA 0.154 54.197 54.000 0.071 0.000 0.910 72 D CB 1.986 42.832 40.800 0.076 0.000 1.199 72 D HN 0.745 nan 8.370 nan 0.000 0.426 73 A N 1.160 124.004 122.820 0.040 0.000 2.249 73 A HA 0.179 4.499 4.320 0.001 0.000 0.281 73 A C 0.794 178.396 177.584 0.031 0.000 1.127 73 A CA -0.341 51.701 52.037 0.009 0.000 0.833 73 A CB 0.162 19.155 19.000 -0.012 0.000 1.140 73 A HN 0.610 nan 8.150 nan 0.000 0.502 74 D N -0.825 119.585 120.400 0.016 0.000 2.378 74 D HA -0.113 4.527 4.640 0.001 0.000 0.222 74 D C 0.445 176.770 176.300 0.041 0.000 0.980 74 D CA 1.179 55.193 54.000 0.023 0.000 0.907 74 D CB -0.249 40.556 40.800 0.009 0.000 0.899 74 D HN 0.579 nan 8.370 nan 0.000 0.527 75 D N -1.150 119.288 120.400 0.063 0.000 2.350 75 D HA 0.135 4.775 4.640 0.001 0.000 0.213 75 D C 1.808 178.185 176.300 0.129 0.000 1.031 75 D CA 0.457 54.511 54.000 0.090 0.000 0.861 75 D CB -0.431 40.435 40.800 0.110 0.000 0.926 75 D HN 0.242 nan 8.370 nan 0.000 0.520 76 G N -0.290 108.590 108.800 0.133 0.000 2.155 76 G HA2 -0.328 3.632 3.960 0.001 0.000 0.257 76 G HA3 -0.328 3.632 3.960 0.001 0.000 0.257 76 G C 0.359 175.438 174.900 0.297 0.000 0.983 76 G CA 0.458 45.654 45.100 0.160 0.000 0.676 76 G HN 0.500 nan 8.290 nan 0.000 0.528 77 W N -0.205 121.125 121.300 0.051 0.000 4.359 77 W HA 0.383 5.044 4.660 0.001 0.000 0.200 77 W C 0.568 177.183 176.519 0.161 0.000 1.068 77 W CA 0.644 58.036 57.345 0.077 0.000 1.787 77 W CB 0.190 29.684 29.460 0.057 0.000 0.717 77 W HN 0.194 nan 8.180 nan 0.000 0.930 78 S N 1.591 117.359 115.700 0.114 0.000 2.579 78 S HA 0.235 4.706 4.470 0.001 0.000 0.275 78 S C -0.765 173.864 174.600 0.049 0.000 1.345 78 S CA 0.319 58.491 58.200 -0.046 0.000 1.031 78 S CB 0.532 63.702 63.200 -0.050 0.000 0.892 78 S HN 0.288 nan 8.310 nan 0.000 0.529 79 Y N -1.841 118.344 120.300 -0.192 0.000 2.725 79 Y HA 0.801 5.351 4.550 0.001 0.000 0.333 79 Y C -0.954 174.825 175.900 -0.201 0.000 1.242 79 Y CA -1.629 56.365 58.100 -0.177 0.000 1.059 79 Y CB 0.668 39.018 38.460 -0.184 0.000 1.306 79 Y HN 0.714 nan 8.280 nan 0.000 0.454 80 A N 0.821 123.569 122.820 -0.121 0.000 2.475 80 A HA 0.842 5.163 4.320 0.001 0.000 0.301 80 A C -2.047 175.414 177.584 -0.205 0.000 1.059 80 A CA -0.862 51.017 52.037 -0.262 0.000 0.710 80 A CB 1.760 20.595 19.000 -0.275 0.000 1.288 80 A HN 0.922 nan 8.150 nan 0.000 0.408 81 V N 0.968 120.636 119.914 -0.411 0.000 2.531 81 V HA 0.708 4.828 4.120 0.001 0.000 0.301 81 V C 0.297 176.127 176.094 -0.440 0.000 1.034 81 V CA -0.342 61.660 62.300 -0.497 0.000 0.865 81 V CB 1.497 32.741 31.823 -0.966 0.000 0.995 81 V HN 1.363 nan 8.190 nan 0.000 0.424 82 A N 3.728 126.392 122.820 -0.260 0.000 2.292 82 A HA 0.779 5.099 4.320 0.001 0.000 0.319 82 A C -0.341 177.216 177.584 -0.045 0.000 1.206 82 A CA -0.452 51.494 52.037 -0.151 0.000 0.835 82 A CB 0.811 19.721 19.000 -0.150 0.000 1.164 82 A HN 0.851 nan 8.150 nan 0.000 0.505 83 E N 1.255 121.489 120.200 0.055 0.000 2.199 83 E HA 0.637 4.987 4.350 0.001 0.000 0.269 83 E C 0.055 176.718 176.600 0.104 0.000 0.899 83 E CA -0.301 56.175 56.400 0.128 0.000 0.772 83 E CB 1.919 31.780 29.700 0.268 0.000 1.155 83 E HN 0.998 nan 8.360 nan 0.000 0.408 84 G N 1.156 110.002 108.800 0.076 0.000 2.489 84 G HA2 0.290 4.250 3.960 0.001 0.000 0.305 84 G HA3 0.290 4.250 3.960 0.001 0.000 0.305 84 G C -1.303 173.626 174.900 0.048 0.000 1.311 84 G CA -0.561 44.576 45.100 0.062 0.000 0.813 84 G HN 0.348 nan 8.290 nan 0.000 0.480 85 T N 1.127 115.705 114.554 0.040 0.000 2.809 85 T HA 0.654 5.005 4.350 0.001 0.000 0.296 85 T C 0.543 175.262 174.700 0.032 0.000 1.015 85 T CA 0.365 62.485 62.100 0.033 0.000 0.954 85 T CB 1.034 69.920 68.868 0.029 0.000 0.950 85 T HN 1.119 nan 8.240 nan 0.000 0.450 86 A N 4.024 126.863 122.820 0.031 0.000 2.483 86 A HA 0.350 4.671 4.320 0.001 0.000 0.238 86 A C 0.199 177.801 177.584 0.030 0.000 1.070 86 A CA -0.132 51.924 52.037 0.031 0.000 0.770 86 A CB 0.233 19.252 19.000 0.032 0.000 1.008 86 A HN 0.798 nan 8.150 nan 0.000 0.497 87 Q N 1.048 120.867 119.800 0.031 0.000 2.327 87 Q HA 0.541 4.881 4.340 0.001 0.000 0.270 87 Q C -1.713 174.305 176.000 0.031 0.000 1.022 87 Q CA -0.627 55.193 55.803 0.028 0.000 0.773 87 Q CB 1.805 30.559 28.738 0.027 0.000 1.251 87 Q HN 0.538 nan 8.270 nan 0.000 0.457 88 L N 1.836 123.076 121.223 0.028 0.000 2.334 88 L HA 0.451 4.792 4.340 0.001 0.000 0.276 88 L C 0.651 177.535 176.870 0.025 0.000 1.014 88 L CA -0.326 54.532 54.840 0.029 0.000 0.815 88 L CB 1.774 43.850 42.059 0.028 0.000 1.268 88 L HN 0.645 nan 8.230 nan 0.000 0.428 89 T N -0.051 114.519 114.554 0.026 0.000 2.816 89 T HA 0.593 4.944 4.350 0.001 0.000 0.282 89 T C -2.403 172.306 174.700 0.016 0.000 0.993 89 T CA -1.536 60.576 62.100 0.020 0.000 0.994 89 T CB 1.019 69.900 68.868 0.022 0.000 1.025 89 T HN 0.396 nan 8.240 nan 0.000 0.529 90 P HA 0.320 nan 4.420 nan 0.000 0.274 90 P C -2.649 174.655 177.300 0.007 0.000 1.256 90 P CA -1.795 61.310 63.100 0.008 0.000 0.795 90 P CB -0.509 31.194 31.700 0.005 0.000 1.038 91 P HA 0.059 nan 4.420 nan 0.000 0.272 91 P C -0.316 176.981 177.300 -0.006 0.000 1.223 91 P CA -0.020 63.081 63.100 0.001 0.000 0.784 91 P CB 0.233 31.933 31.700 -0.000 0.000 0.923 92 A N 2.287 125.099 122.820 -0.013 0.000 2.566 92 A HA 0.308 4.629 4.320 0.001 0.000 0.245 92 A C 1.292 178.863 177.584 -0.021 0.000 1.056 92 A CA 0.638 52.662 52.037 -0.022 0.000 0.757 92 A CB -0.606 18.369 19.000 -0.042 0.000 0.979 92 A HN 0.634 nan 8.150 nan 0.000 0.508 93 A N 2.117 124.926 122.820 -0.018 0.000 2.138 93 A HA 0.663 4.984 4.320 0.001 0.000 0.203 93 A C 0.971 178.545 177.584 -0.017 0.000 1.286 93 A CA 1.047 53.075 52.037 -0.016 0.000 0.929 93 A CB 0.092 19.085 19.000 -0.011 0.000 0.975 93 A HN 2.134 nan 8.150 nan 0.000 0.480 94 A N -0.189 122.619 122.820 -0.019 0.000 2.486 94 A HA 0.675 4.995 4.320 0.001 0.000 0.300 94 A C -2.264 175.306 177.584 -0.023 0.000 1.048 94 A CA -1.349 50.677 52.037 -0.019 0.000 0.696 94 A CB 0.849 19.840 19.000 -0.015 0.000 1.278 94 A HN -0.051 nan 8.150 nan 0.000 0.405 95 P HA -0.180 nan 4.420 nan 0.000 0.220 95 P C 0.286 177.574 177.300 -0.019 0.000 1.144 95 P CA 1.826 64.912 63.100 -0.023 0.000 0.800 95 P CB 0.140 31.831 31.700 -0.016 0.000 0.772 96 D N -0.645 119.743 120.400 -0.019 0.000 2.398 96 D HA -0.008 4.632 4.640 0.001 0.000 0.210 96 D C 0.133 176.419 176.300 -0.023 0.000 1.094 96 D CA -0.240 53.747 54.000 -0.022 0.000 0.839 96 D CB -0.538 40.250 40.800 -0.019 0.000 0.963 96 D HN 0.173 nan 8.370 nan 0.000 0.506 97 D N 0.328 120.715 120.400 -0.021 0.000 2.371 97 D HA -0.032 4.608 4.640 0.001 0.000 0.242 97 D C 0.812 177.101 176.300 -0.019 0.000 1.218 97 D CA -0.370 53.619 54.000 -0.018 0.000 0.945 97 D CB 0.834 41.625 40.800 -0.014 0.000 1.137 97 D HN -0.325 nan 8.370 nan 0.000 0.464 98 D N -0.081 120.310 120.400 -0.015 0.000 2.182 98 D HA -0.133 4.507 4.640 0.001 0.000 0.201 98 D C 1.757 178.053 176.300 -0.007 0.000 0.986 98 D CA 1.437 55.429 54.000 -0.013 0.000 0.847 98 D CB -0.432 40.362 40.800 -0.010 0.000 0.942 98 D HN 0.505 nan 8.370 nan 0.000 0.467 99 T N 0.564 115.116 114.554 -0.003 0.000 2.777 99 T HA -0.078 4.272 4.350 0.001 0.000 0.266 99 T C 2.294 176.999 174.700 0.009 0.000 1.040 99 T CA 0.610 62.713 62.100 0.005 0.000 1.141 99 T CB -0.215 68.654 68.868 0.002 0.000 0.868 99 T HN -0.014 nan 8.240 nan 0.000 0.444 100 V N 1.735 121.647 119.914 -0.004 0.000 2.343 100 V HA -0.131 3.989 4.120 0.001 0.000 0.247 100 V C 2.682 178.788 176.094 0.019 0.000 1.051 100 V CA 1.506 63.806 62.300 0.000 0.000 1.036 100 V CB -0.496 31.315 31.823 -0.020 0.000 0.654 100 V HN 0.411 nan 8.190 nan 0.000 0.451 101 E N 0.397 120.588 120.200 -0.016 0.000 2.110 101 E HA -0.192 4.158 4.350 0.001 0.000 0.193 101 E C 2.353 178.938 176.600 -0.026 0.000 0.988 101 E CA 1.542 57.912 56.400 -0.049 0.000 0.804 101 E CB -0.510 29.154 29.700 -0.059 0.000 0.745 101 E HN 0.586 nan 8.360 nan 0.000 0.458 102 A N 0.971 123.794 122.820 0.005 0.000 1.930 102 A HA -0.101 4.219 4.320 0.001 0.000 0.217 102 A C 2.350 179.976 177.584 0.069 0.000 1.175 102 A CA 0.912 52.964 52.037 0.024 0.000 0.627 102 A CB -0.584 18.433 19.000 0.029 0.000 0.815 102 A HN 0.177 nan 8.150 nan 0.000 0.443 103 L N -0.690 120.601 121.223 0.113 0.000 2.217 103 L HA -0.074 4.267 4.340 0.001 0.000 0.211 103 L C 2.304 179.387 176.870 0.356 0.000 1.107 103 L CA 0.672 55.648 54.840 0.228 0.000 0.783 103 L CB -0.353 41.830 42.059 0.206 0.000 0.919 103 L HN 0.369 nan 8.230 nan 0.000 0.442 104 I N -0.216 120.490 120.570 0.227 0.000 2.315 104 I HA -0.239 3.932 4.170 0.001 0.000 0.248 104 I C 2.752 178.846 176.117 -0.039 0.000 1.117 104 I CA 1.023 62.334 61.300 0.019 0.000 1.404 104 I CB -0.319 37.456 38.000 -0.375 0.000 1.071 104 I HN 0.190 nan 8.210 nan 0.000 0.419 105 A N 0.654 123.455 122.820 -0.032 0.000 1.933 105 A HA -0.210 4.111 4.320 0.001 0.000 0.218 105 A C 2.225 179.813 177.584 0.006 0.000 1.175 105 A CA 1.401 53.417 52.037 -0.035 0.000 0.628 105 A CB -0.703 18.274 19.000 -0.038 0.000 0.814 105 A HN 0.373 nan 8.150 nan 0.000 0.444 106 L N -1.707 119.556 121.223 0.067 0.000 2.027 106 L HA -0.121 4.219 4.340 0.001 0.000 0.206 106 L C 2.275 179.195 176.870 0.084 0.000 1.074 106 L CA 2.276 57.153 54.840 0.061 0.000 0.745 106 L CB -0.974 41.167 42.059 0.137 0.000 0.898 106 L HN 0.503 nan 8.230 nan 0.000 0.433 107 Y N 0.458 120.806 120.300 0.080 0.000 2.165 107 Y HA -0.282 4.268 4.550 0.001 0.000 0.286 107 Y C 2.705 178.635 175.900 0.051 0.000 1.155 107 Y CA 2.002 60.143 58.100 0.068 0.000 1.164 107 Y CB -0.151 38.294 38.460 -0.024 0.000 0.978 107 Y HN 0.159 nan 8.280 nan 0.000 0.513 108 R N -0.176 120.495 120.500 0.284 0.000 2.096 108 R HA -0.175 4.165 4.340 0.001 0.000 0.235 108 R C 1.912 178.198 176.300 -0.022 0.000 1.127 108 R CA 1.395 57.604 56.100 0.182 0.000 0.968 108 R CB -0.328 30.061 30.300 0.147 0.000 0.861 108 R HN 0.406 nan 8.270 nan 0.000 0.440 109 N N 0.347 118.965 118.700 -0.137 0.000 2.270 109 N HA -0.052 4.688 4.740 0.001 0.000 0.181 109 N C 1.745 177.122 175.510 -0.221 0.000 1.016 109 N CA 1.094 53.951 53.050 -0.321 0.000 0.870 109 N CB 0.158 38.136 38.487 -0.849 0.000 0.979 109 N HN 0.256 nan 8.380 nan 0.000 0.431 110 I N -0.190 120.270 120.570 -0.183 0.000 2.556 110 I HA 0.023 4.194 4.170 0.001 0.000 0.251 110 I C 1.856 177.837 176.117 -0.226 0.000 1.105 110 I CA 0.558 61.768 61.300 -0.151 0.000 1.436 110 I CB 0.058 37.982 38.000 -0.125 0.000 1.139 110 I HN -0.020 nan 8.210 nan 0.000 0.438 111 A N -0.062 122.511 122.820 -0.412 0.000 2.167 111 A HA 0.571 4.892 4.320 0.001 0.000 0.208 111 A C 1.080 178.500 177.584 -0.274 0.000 1.198 111 A CA 0.621 52.379 52.037 -0.466 0.000 0.863 111 A CB 0.169 18.612 19.000 -0.928 0.000 0.904 111 A HN 0.487 nan 8.150 nan 0.000 0.484 112 G N -0.420 108.287 108.800 -0.155 0.000 2.384 112 G HA2 0.054 4.014 3.960 0.001 0.000 0.204 112 G HA3 0.054 4.014 3.960 0.001 0.000 0.204 112 G C -0.704 174.312 174.900 0.193 0.000 1.237 112 G CA -0.160 44.950 45.100 0.016 0.000 1.060 112 G HN 0.484 nan 8.290 nan 0.000 0.514 113 E N 0.464 120.753 120.200 0.148 0.000 2.180 113 E HA 0.438 4.789 4.350 0.001 0.000 0.283 113 E C 0.620 177.159 176.600 -0.102 0.000 1.061 113 E CA -0.402 56.102 56.400 0.172 0.000 0.861 113 E CB 0.078 29.863 29.700 0.142 0.000 1.056 113 E HN 0.608 nan 8.360 nan 0.000 0.407 114 H N 3.070 121.694 119.070 -0.743 0.000 2.852 114 H HA 0.050 4.607 4.556 0.000 0.000 0.362 114 H C 0.446 175.246 175.328 -0.880 0.000 1.122 114 H CA 0.655 56.008 56.048 -1.159 0.000 1.419 114 H CB 1.155 29.462 29.762 -2.426 0.000 1.401 114 H HN 0.571 nan 8.280 nan 0.000 0.609 115 S N 1.697 117.136 115.700 -0.436 0.000 2.371 115 S HA -0.113 4.358 4.470 0.001 0.000 0.224 115 S C 0.403 174.943 174.600 -0.100 0.000 1.029 115 S CA 1.131 59.207 58.200 -0.208 0.000 0.978 115 S CB 0.195 63.283 63.200 -0.188 0.000 0.833 115 S HN 0.652 nan 8.310 nan 0.000 0.466 116 D N -1.003 119.443 120.400 0.077 0.000 2.346 116 D HA 0.245 4.886 4.640 0.001 0.000 0.255 116 D C -0.266 175.872 176.300 -0.271 0.000 1.276 116 D CA -0.623 53.342 54.000 -0.058 0.000 0.941 116 D CB -0.071 40.739 40.800 0.016 0.000 1.199 116 D HN 0.170 nan 8.370 nan 0.000 0.537 117 W N 1.796 122.998 121.300 -0.164 0.000 2.364 117 W HA -0.117 4.543 4.660 -0.000 0.000 0.281 117 W C 1.632 178.061 176.519 -0.150 0.000 1.219 117 W CA 0.197 57.395 57.345 -0.244 0.000 1.220 117 W CB 0.302 29.686 29.460 -0.128 0.000 1.127 117 W HN 0.363 nan 8.180 nan 0.000 0.556 118 D N -0.204 120.264 120.400 0.113 0.000 2.178 118 D HA -0.182 4.459 4.640 0.001 0.000 0.202 118 D C 1.464 177.773 176.300 0.015 0.000 0.974 118 D CA 1.718 55.756 54.000 0.063 0.000 0.841 118 D CB -0.484 40.344 40.800 0.046 0.000 0.953 118 D HN 0.241 nan 8.370 nan 0.000 0.478 119 D N -0.538 119.849 120.400 -0.022 0.000 2.123 119 D HA -0.196 4.444 4.640 0.001 0.000 0.200 119 D C 2.017 178.289 176.300 -0.047 0.000 0.976 119 D CA 0.656 54.642 54.000 -0.024 0.000 0.831 119 D CB -0.115 40.691 40.800 0.010 0.000 0.974 119 D HN 0.108 nan 8.370 nan 0.000 0.469 120 Y N 1.301 121.409 120.300 -0.321 0.000 2.145 120 Y HA -0.124 4.427 4.550 0.001 0.000 0.286 120 Y C 2.274 178.121 175.900 -0.089 0.000 1.145 120 Y CA 1.824 59.745 58.100 -0.299 0.000 1.148 120 Y CB -0.218 37.916 38.460 -0.545 0.000 0.981 120 Y HN -0.130 nan 8.280 nan 0.000 0.507 121 R N -0.126 120.378 120.500 0.006 0.000 2.096 121 R HA -0.272 4.068 4.340 0.001 0.000 0.240 121 R C 2.437 178.675 176.300 -0.103 0.000 1.139 121 R CA 2.006 58.077 56.100 -0.049 0.000 0.952 121 R CB -0.606 29.709 30.300 0.024 0.000 0.854 121 R HN 0.502 nan 8.270 nan 0.000 0.436 122 Q N 0.362 120.122 119.800 -0.067 0.000 2.096 122 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 122 Q C 2.041 177.991 176.000 -0.083 0.000 0.982 122 Q CA 1.791 57.560 55.803 -0.058 0.000 0.850 122 Q CB -0.093 28.626 28.738 -0.032 0.000 0.901 122 Q HN 0.410 nan 8.270 nan 0.000 0.422 123 A N 0.479 123.230 122.820 -0.116 0.000 1.933 123 A HA -0.170 4.150 4.320 0.001 0.000 0.218 123 A C 2.017 179.505 177.584 -0.161 0.000 1.175 123 A CA 1.425 53.391 52.037 -0.119 0.000 0.628 123 A CB -0.403 18.534 19.000 -0.106 0.000 0.814 123 A HN 0.404 nan 8.150 nan 0.000 0.444 124 M N -0.389 119.051 119.600 -0.266 0.000 2.117 124 M HA -0.091 4.390 4.480 0.001 0.000 0.262 124 M C 2.184 178.413 176.300 -0.119 0.000 1.065 124 M CA 1.243 56.404 55.300 -0.231 0.000 1.114 124 M CB -1.361 31.058 32.600 -0.302 0.000 1.361 124 M HN 0.245 nan 8.290 nan 0.000 0.408 125 V N -0.136 119.718 119.914 -0.099 0.000 2.307 125 V HA -0.215 3.906 4.120 0.001 0.000 0.245 125 V C 2.406 178.473 176.094 -0.045 0.000 1.045 125 V CA 2.018 64.283 62.300 -0.059 0.000 1.024 125 V CB -1.214 30.580 31.823 -0.048 0.000 0.651 125 V HN 0.443 nan 8.190 nan 0.000 0.449 126 T N -0.158 114.367 114.554 -0.047 0.000 2.720 126 T HA -0.183 4.167 4.350 0.001 0.000 0.268 126 T C 1.316 176.000 174.700 -0.026 0.000 1.037 126 T CA 1.749 63.830 62.100 -0.032 0.000 1.144 126 T CB -0.313 68.537 68.868 -0.029 0.000 0.864 126 T HN 0.440 nan 8.240 nan 0.000 0.444 127 D N 0.473 120.853 120.400 -0.033 0.000 2.325 127 D HA 0.106 4.747 4.640 0.001 0.000 0.225 127 D C 0.331 176.621 176.300 -0.017 0.000 1.096 127 D CA -0.004 53.983 54.000 -0.021 0.000 0.844 127 D CB 0.090 40.879 40.800 -0.018 0.000 0.925 127 D HN 0.026 nan 8.370 nan 0.000 0.513 128 R N 1.265 121.752 120.500 -0.022 0.000 3.322 128 R HA -0.194 4.146 4.340 0.001 0.000 0.253 128 R C -0.160 176.134 176.300 -0.011 0.000 0.987 128 R CA 0.367 56.458 56.100 -0.016 0.000 0.666 128 R CB -1.992 28.303 30.300 -0.007 0.000 1.072 128 R HN 0.244 nan 8.270 nan 0.000 0.447 129 R N -0.079 120.409 120.500 -0.021 0.000 2.643 129 R HA 0.314 4.655 4.340 0.001 0.000 0.270 129 R C 0.452 176.756 176.300 0.007 0.000 1.061 129 R CA -0.116 55.980 56.100 -0.007 0.000 1.107 129 R CB 0.804 31.088 30.300 -0.027 0.000 0.999 129 R HN 0.005 nan 8.270 nan 0.000 0.460 130 V N 3.712 123.641 119.914 0.026 0.000 2.789 130 V HA 0.348 4.468 4.120 0.001 0.000 0.311 130 V C -0.194 175.931 176.094 0.051 0.000 1.073 130 V CA -0.885 61.434 62.300 0.032 0.000 0.921 130 V CB 2.520 34.360 31.823 0.030 0.000 1.009 130 V HN 0.554 nan 8.190 nan 0.000 0.426 131 L N 4.933 126.187 121.223 0.052 0.000 2.257 131 L HA 0.559 4.899 4.340 0.001 0.000 0.290 131 L C -0.842 176.065 176.870 0.062 0.000 1.044 131 L CA -0.658 54.223 54.840 0.068 0.000 0.810 131 L CB 1.202 43.302 42.059 0.068 0.000 1.193 131 L HN 0.625 nan 8.230 nan 0.000 0.425 132 L N 5.265 126.531 121.223 0.071 0.000 2.257 132 L HA 0.444 4.784 4.340 0.001 0.000 0.290 132 L C -0.456 176.455 176.870 0.069 0.000 1.044 132 L CA 0.425 55.302 54.840 0.063 0.000 0.810 132 L CB 1.355 43.452 42.059 0.063 0.000 1.193 132 L HN 0.481 nan 8.230 nan 0.000 0.425 133 T N 6.729 121.318 114.554 0.057 0.000 2.770 133 T HA 0.479 4.829 4.350 0.001 0.000 0.283 133 T C -0.762 173.966 174.700 0.047 0.000 0.988 133 T CA -0.143 61.992 62.100 0.058 0.000 0.957 133 T CB 0.924 69.822 68.868 0.049 0.000 0.930 133 T HN 0.497 nan 8.240 nan 0.000 0.443 134 L N 7.643 128.894 121.223 0.048 0.000 2.313 134 L HA 0.473 4.813 4.340 0.001 0.000 0.273 134 L C -2.440 174.456 176.870 0.042 0.000 1.028 134 L CA -2.271 52.592 54.840 0.038 0.000 0.871 134 L CB 0.974 43.047 42.059 0.023 0.000 1.242 134 L HN 0.280 nan 8.230 nan 0.000 0.434 135 P HA 0.165 nan 4.420 nan 0.000 0.276 135 P C -0.286 177.046 177.300 0.053 0.000 1.235 135 P CA -0.091 63.036 63.100 0.045 0.000 0.772 135 P CB 0.886 32.608 31.700 0.037 0.000 0.871 136 I N 2.736 123.347 120.570 0.067 0.000 2.494 136 I HA -0.021 4.149 4.170 0.001 0.000 0.289 136 I C 1.462 177.625 176.117 0.077 0.000 1.106 136 I CA 0.408 61.748 61.300 0.067 0.000 1.369 136 I CB -0.008 38.035 38.000 0.073 0.000 1.410 136 I HN 0.338 nan 8.210 nan 0.000 0.523 137 S N 3.447 119.202 115.700 0.092 0.000 2.456 137 S HA 0.016 4.486 4.470 0.001 0.000 0.224 137 S C 0.155 174.867 174.600 0.187 0.000 1.035 137 S CA 0.496 58.763 58.200 0.111 0.000 0.940 137 S CB -0.027 63.229 63.200 0.093 0.000 0.799 137 S HN 0.718 nan 8.310 nan 0.000 0.508 138 H N -0.032 119.074 119.070 0.060 0.000 3.046 138 H HA 0.552 5.109 4.556 0.001 0.000 0.363 138 H C -1.307 174.079 175.328 0.098 0.000 1.203 138 H CA -0.918 55.180 56.048 0.084 0.000 1.169 138 H CB 1.514 31.335 29.762 0.098 0.000 1.851 138 H HN -0.018 nan 8.280 nan 0.000 0.546 139 V N 2.612 122.283 119.914 -0.404 0.000 2.876 139 V HA 0.803 4.924 4.120 0.001 0.000 0.312 139 V C -1.398 174.506 176.094 -0.317 0.000 1.085 139 V CA -0.729 61.391 62.300 -0.299 0.000 0.945 139 V CB 1.386 33.088 31.823 -0.201 0.000 1.017 139 V HN 0.910 nan 8.190 nan 0.000 0.428 140 Y N 0.922 121.079 120.300 -0.238 0.000 2.705 140 Y HA 1.059 5.610 4.550 0.001 0.000 0.332 140 Y C -0.029 175.820 175.900 -0.086 0.000 1.221 140 Y CA -0.416 57.615 58.100 -0.115 0.000 1.059 140 Y CB 1.268 39.689 38.460 -0.065 0.000 1.298 140 Y HN 1.762 nan 8.280 nan 0.000 0.459 141 G N 0.028 108.872 108.800 0.074 0.000 2.320 141 G HA2 0.271 4.231 3.960 0.001 0.000 0.274 141 G HA3 0.271 4.231 3.960 0.001 0.000 0.274 141 G C -2.489 172.192 174.900 -0.366 0.000 1.324 141 G CA -0.714 44.175 45.100 -0.352 0.000 0.957 141 G HN 0.884 nan 8.290 nan 0.000 0.481 142 L N 2.234 122.950 121.223 -0.843 0.000 2.462 142 L HA 0.398 4.738 4.340 0.001 0.000 0.255 142 L C -2.180 174.423 176.870 -0.446 0.000 1.076 142 L CA -1.665 52.900 54.840 -0.458 0.000 0.920 142 L CB 2.086 43.895 42.059 -0.417 0.000 1.214 142 L HN 0.396 nan 8.230 nan 0.000 0.472 143 P HA 0.214 nan 4.420 nan 0.000 0.274 143 P C -2.591 174.600 177.300 -0.182 0.000 1.256 143 P CA -1.581 61.335 63.100 -0.307 0.000 0.795 143 P CB -0.156 31.288 31.700 -0.427 0.000 1.038 144 P HA -0.105 nan 4.420 nan 0.000 0.263 144 P C 0.975 178.245 177.300 -0.050 0.000 1.175 144 P CA 1.468 64.530 63.100 -0.063 0.000 0.761 144 P CB -0.315 31.355 31.700 -0.051 0.000 0.794 145 G N 2.783 111.577 108.800 -0.009 0.000 2.258 145 G HA2 -0.325 3.635 3.960 0.001 0.000 0.233 145 G HA3 -0.325 3.635 3.960 0.001 0.000 0.233 145 G C 0.693 175.606 174.900 0.022 0.000 1.006 145 G CA 0.386 45.490 45.100 0.007 0.000 0.620 145 G HN 0.550 nan 8.290 nan 0.000 0.511 146 M N 0.470 120.076 119.600 0.011 0.000 2.382 146 M HA 0.408 4.888 4.480 0.001 0.000 0.247 146 M C 1.306 177.621 176.300 0.024 0.000 1.104 146 M CA 0.340 55.657 55.300 0.027 0.000 1.030 146 M CB 0.201 32.825 32.600 0.040 0.000 1.424 146 M HN 0.236 nan 8.290 nan 0.000 0.486 147 R N 0.000 120.522 120.500 0.036 0.000 2.786 147 R HA 0.000 4.340 4.340 0.001 0.000 0.208 147 R CA 0.000 56.161 56.100 0.101 0.000 0.921 147 R CB 0.000 30.328 30.300 0.047 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535