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 2jhs_1_A DATA FIRST_RESID 66 DATA SEQUENCE MVPNVVVTGL TLVCSSAPGP LELDLTGDLE SFKKQSFVLK EGVEYRIKIS DATA SEQUENCE FRVNREIVSG MKYIQHTYRH GVHIDHTDYM VGSYGPRAEE YEFLTPVEEA DATA SEQUENCE PKGMLARGSY SIKSRFTDDD KTDHLSWEWN LTIKKDW 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 66 M HA 0.000 nan 4.480 nan 0.000 0.227 66 M C 0.000 176.324 176.300 0.040 0.000 1.140 66 M CA 0.000 55.321 55.300 0.036 0.000 0.988 66 M CB 0.000 32.617 32.600 0.029 0.000 1.302 67 V N 5.704 125.642 119.914 0.040 0.000 2.479 67 V HA 0.304 4.420 4.120 -0.006 0.000 0.281 67 V C -1.729 174.400 176.094 0.058 0.000 1.031 67 V CA -0.781 61.545 62.300 0.044 0.000 1.038 67 V CB 0.292 32.139 31.823 0.039 0.000 0.981 67 V HN 0.202 nan 8.190 nan 0.000 0.478 68 P HA 0.109 nan 4.420 nan 0.000 0.271 68 P C 0.331 177.687 177.300 0.092 0.000 1.216 68 P CA -0.089 63.064 63.100 0.089 0.000 0.771 68 P CB 0.898 32.655 31.700 0.094 0.000 0.864 69 N N 2.282 121.048 118.700 0.110 0.000 2.188 69 N HA -0.059 4.678 4.740 -0.006 0.000 0.184 69 N C 0.016 175.573 175.510 0.078 0.000 1.018 69 N CA 0.964 54.072 53.050 0.097 0.000 0.858 69 N CB 0.082 38.635 38.487 0.110 0.000 0.989 69 N HN 0.176 nan 8.380 nan 0.000 0.426 70 V N 0.765 120.715 119.914 0.059 0.000 2.495 70 V HA 0.434 4.550 4.120 -0.006 0.000 0.298 70 V C -0.698 175.450 176.094 0.089 0.000 1.031 70 V CA -0.904 61.403 62.300 0.011 0.000 0.871 70 V CB 1.996 33.597 31.823 -0.370 0.000 0.988 70 V HN -0.205 nan 8.190 nan 0.000 0.432 71 V N 5.302 125.274 119.914 0.098 0.000 2.376 71 V HA 0.343 4.460 4.120 -0.006 0.000 0.287 71 V C -0.097 176.023 176.094 0.043 0.000 1.015 71 V CA -0.632 61.708 62.300 0.067 0.000 0.834 71 V CB 1.822 33.669 31.823 0.040 0.000 1.001 71 V HN 0.633 nan 8.190 nan 0.000 0.428 72 V N 5.025 124.931 119.914 -0.013 0.000 2.470 72 V HA 0.204 4.321 4.120 -0.006 0.000 0.276 72 V C 1.387 177.371 176.094 -0.183 0.000 1.040 72 V CA 0.750 62.953 62.300 -0.162 0.000 1.008 72 V CB 1.100 32.759 31.823 -0.273 0.000 0.990 72 V HN 1.060 nan 8.190 nan 0.000 0.477 73 T N 0.845 115.289 114.554 -0.184 0.000 2.978 73 T HA 0.413 4.760 4.350 -0.006 0.000 0.248 73 T C 0.677 175.248 174.700 -0.215 0.000 1.018 73 T CA 0.477 62.477 62.100 -0.166 0.000 1.026 73 T CB 0.685 69.483 68.868 -0.117 0.000 1.032 73 T HN 0.934 nan 8.240 nan 0.000 0.485 74 G N 0.633 109.271 108.800 -0.270 0.000 2.698 74 G HA2 0.616 4.573 3.960 -0.006 0.000 0.293 74 G HA3 0.616 4.573 3.960 -0.006 0.000 0.293 74 G C -2.306 172.394 174.900 -0.333 0.000 1.437 74 G CA -0.910 44.017 45.100 -0.288 0.000 0.852 74 G HN 0.468 nan 8.290 nan 0.000 0.499 75 L N 0.493 121.510 121.223 -0.343 0.000 2.386 75 L HA 0.893 5.230 4.340 -0.006 0.000 0.271 75 L C -0.730 175.982 176.870 -0.264 0.000 0.993 75 L CA -0.420 54.248 54.840 -0.285 0.000 0.819 75 L CB 2.374 44.263 42.059 -0.284 0.000 1.294 75 L HN 0.561 nan 8.230 nan 0.000 0.414 76 T N 5.324 119.736 114.554 -0.238 0.000 2.916 76 T HA 0.459 4.806 4.350 -0.006 0.000 0.298 76 T C -0.628 173.929 174.700 -0.238 0.000 1.031 76 T CA -0.437 61.510 62.100 -0.256 0.000 0.993 76 T CB 1.629 70.381 68.868 -0.193 0.000 1.045 76 T HN 0.411 nan 8.240 nan 0.000 0.454 77 L N 3.209 124.234 121.223 -0.330 0.000 2.255 77 L HA 0.441 4.777 4.340 -0.006 0.000 0.289 77 L C -0.268 176.528 176.870 -0.124 0.000 1.046 77 L CA -0.903 53.828 54.840 -0.182 0.000 0.816 77 L CB 1.004 42.890 42.059 -0.287 0.000 1.197 77 L HN 0.390 nan 8.230 nan 0.000 0.427 78 V N 3.049 122.948 119.914 -0.026 0.000 2.372 78 V HA 0.144 4.260 4.120 -0.006 0.000 0.261 78 V C 0.051 176.174 176.094 0.049 0.000 1.055 78 V CA -0.275 62.009 62.300 -0.027 0.000 0.930 78 V CB 1.108 32.905 31.823 -0.044 0.000 1.031 78 V HN 0.861 nan 8.190 nan 0.000 0.479 79 C N 4.969 124.281 119.300 0.021 0.000 2.522 79 C HA 0.396 4.852 4.460 -0.006 0.000 0.344 79 C C 1.657 176.645 174.990 -0.004 0.000 1.104 79 C CA 0.033 59.097 59.018 0.077 0.000 1.317 79 C CB 0.962 28.796 27.740 0.157 0.000 1.896 79 C HN 1.015 nan 8.230 nan 0.000 0.443 80 S N 2.866 118.571 115.700 0.007 0.000 2.442 80 S HA -0.135 4.331 4.470 -0.006 0.000 0.236 80 S C 1.444 176.004 174.600 -0.065 0.000 1.007 80 S CA 1.648 59.828 58.200 -0.032 0.000 0.965 80 S CB -0.262 62.932 63.200 -0.010 0.000 0.773 80 S HN 1.288 nan 8.310 nan 0.000 0.504 81 S N 0.963 116.644 115.700 -0.031 0.000 2.575 81 S HA 0.592 5.058 4.470 -0.006 0.000 0.215 81 S C 0.714 174.984 174.600 -0.550 0.000 0.966 81 S CA -0.092 58.053 58.200 -0.092 0.000 0.911 81 S CB -0.345 62.952 63.200 0.162 0.000 0.780 81 S HN 0.738 nan 8.310 nan 0.000 0.514 82 A N 3.392 125.810 122.820 -0.671 0.000 2.477 82 A HA 0.503 4.820 4.320 -0.006 0.000 0.246 82 A C -0.548 176.546 177.584 -0.817 0.000 1.078 82 A CA -1.240 50.046 52.037 -1.252 0.000 0.770 82 A CB 0.105 18.750 19.000 -0.591 0.000 1.011 82 A HN 0.350 nan 8.150 nan 0.000 0.494 83 P HA 0.080 nan 4.420 nan 0.000 0.225 83 P C 0.700 177.849 177.300 -0.252 0.000 1.156 83 P CA 1.547 64.394 63.100 -0.421 0.000 0.787 83 P CB 0.252 31.762 31.700 -0.316 0.000 0.802 84 G N -0.282 108.383 108.800 -0.225 0.000 2.866 84 G HA2 0.573 4.530 3.960 -0.006 0.000 0.289 84 G HA3 0.573 4.530 3.960 -0.006 0.000 0.289 84 G C -3.163 171.650 174.900 -0.145 0.000 1.396 84 G CA -1.204 43.812 45.100 -0.141 0.000 0.848 84 G HN -0.181 nan 8.290 nan 0.000 0.515 85 P HA 0.448 nan 4.420 nan 0.000 0.276 85 P C -0.736 176.467 177.300 -0.163 0.000 1.230 85 P CA -0.268 62.752 63.100 -0.133 0.000 0.776 85 P CB 1.042 32.683 31.700 -0.098 0.000 0.888 86 L N 3.045 124.085 121.223 -0.305 0.000 2.408 86 L HA 0.403 4.739 4.340 -0.006 0.000 0.257 86 L C 0.205 176.661 176.870 -0.690 0.000 1.053 86 L CA -0.077 54.366 54.840 -0.663 0.000 0.922 86 L CB 0.514 42.039 42.059 -0.891 0.000 1.261 86 L HN 0.327 nan 8.230 nan 0.000 0.458 87 E N 3.306 123.364 120.200 -0.238 0.000 2.292 87 E HA 0.607 4.953 4.350 -0.006 0.000 0.272 87 E C -1.254 175.369 176.600 0.038 0.000 0.881 87 E CA -0.727 55.603 56.400 -0.115 0.000 0.754 87 E CB 3.184 32.817 29.700 -0.112 0.000 1.201 87 E HN 0.352 nan 8.360 nan 0.000 0.425 88 L N 2.005 123.147 121.223 -0.134 0.000 2.322 88 L HA 0.386 4.723 4.340 -0.006 0.000 0.281 88 L C -0.461 176.225 176.870 -0.306 0.000 1.014 88 L CA -0.975 53.604 54.840 -0.435 0.000 0.815 88 L CB 1.347 42.887 42.059 -0.866 0.000 1.247 88 L HN 0.478 nan 8.230 nan 0.000 0.421 89 D N 3.515 123.843 120.400 -0.119 0.000 2.380 89 D HA 0.208 4.844 4.640 -0.006 0.000 0.230 89 D C 0.514 176.854 176.300 0.067 0.000 1.154 89 D CA -0.107 53.880 54.000 -0.022 0.000 0.859 89 D CB 1.124 41.951 40.800 0.044 0.000 1.045 89 D HN 0.413 nan 8.370 nan 0.000 0.495 90 L N 3.024 124.181 121.223 -0.110 0.000 2.612 90 L HA 0.046 4.383 4.340 -0.006 0.000 0.230 90 L C 1.984 178.812 176.870 -0.069 0.000 1.140 90 L CA 0.482 55.241 54.840 -0.135 0.000 0.896 90 L CB -0.274 41.491 42.059 -0.490 0.000 1.065 90 L HN 0.470 nan 8.230 nan 0.000 0.447 91 T N -3.940 110.593 114.554 -0.036 0.000 3.081 91 T HA 0.165 4.512 4.350 -0.006 0.000 0.250 91 T C 1.051 175.747 174.700 -0.007 0.000 1.100 91 T CA 0.276 62.361 62.100 -0.024 0.000 1.038 91 T CB 0.191 69.041 68.868 -0.030 0.000 0.962 91 T HN 0.235 nan 8.240 nan 0.000 0.516 92 G N 0.701 109.509 108.800 0.013 0.000 2.641 92 G HA2 0.402 4.359 3.960 -0.006 0.000 0.239 92 G HA3 0.402 4.359 3.960 -0.006 0.000 0.239 92 G C -1.048 173.792 174.900 -0.100 0.000 1.402 92 G CA -0.577 44.511 45.100 -0.020 0.000 1.046 92 G HN 0.286 nan 8.290 nan 0.000 0.565 93 D N 0.077 120.364 120.400 -0.188 0.000 2.344 93 D HA 0.140 4.777 4.640 -0.006 0.000 0.253 93 D C 1.596 177.565 176.300 -0.552 0.000 1.255 93 D CA -0.161 53.684 54.000 -0.258 0.000 0.894 93 D CB 0.536 41.213 40.800 -0.204 0.000 1.067 93 D HN 0.159 nan 8.370 nan 0.000 0.492 94 L N 2.940 123.938 121.223 -0.375 0.000 2.291 94 L HA -0.053 4.283 4.340 -0.006 0.000 0.214 94 L C 2.020 178.712 176.870 -0.296 0.000 1.120 94 L CA 0.503 55.121 54.840 -0.370 0.000 0.799 94 L CB -0.149 41.934 42.059 0.040 0.000 0.925 94 L HN 0.363 nan 8.230 nan 0.000 0.446 95 E N 0.321 120.394 120.200 -0.211 0.000 2.150 95 E HA -0.164 4.183 4.350 -0.006 0.000 0.193 95 E C 2.406 178.922 176.600 -0.140 0.000 0.985 95 E CA 1.522 57.855 56.400 -0.113 0.000 0.814 95 E CB -0.195 29.462 29.700 -0.072 0.000 0.752 95 E HN 0.555 nan 8.360 nan 0.000 0.466 96 S N 0.562 116.094 115.700 -0.280 0.000 2.399 96 S HA -0.137 4.330 4.470 -0.006 0.000 0.231 96 S C 1.891 176.472 174.600 -0.033 0.000 1.022 96 S CA 0.715 58.804 58.200 -0.186 0.000 0.983 96 S CB -0.549 62.520 63.200 -0.218 0.000 0.803 96 S HN 0.070 nan 8.310 nan 0.000 0.480 97 F N 2.397 122.377 119.950 0.050 0.000 2.216 97 F HA 0.156 4.680 4.527 -0.006 0.000 0.300 97 F C 2.320 178.163 175.800 0.072 0.000 1.085 97 F CA 0.266 58.302 58.000 0.060 0.000 1.326 97 F CB -0.860 38.214 39.000 0.123 0.000 1.027 97 F HN 0.225 nan 8.300 nan 0.000 0.497 98 K N 0.401 120.934 120.400 0.222 0.000 2.211 98 K HA -0.217 4.099 4.320 -0.006 0.000 0.204 98 K C 1.937 178.590 176.600 0.089 0.000 1.047 98 K CA 1.433 57.801 56.287 0.136 0.000 0.935 98 K CB -0.221 32.328 32.500 0.081 0.000 0.728 98 K HN 0.208 nan 8.250 nan 0.000 0.452 99 K N 1.025 121.472 120.400 0.079 0.000 2.426 99 K HA -0.017 4.300 4.320 -0.006 0.000 0.193 99 K C 0.107 176.745 176.600 0.063 0.000 1.028 99 K CA 0.272 56.592 56.287 0.055 0.000 1.047 99 K CB 0.401 32.922 32.500 0.035 0.000 0.821 99 K HN 0.108 nan 8.250 nan 0.000 0.513 100 Q N -0.598 119.252 119.800 0.083 0.000 2.418 100 Q HA 0.396 4.732 4.340 -0.006 0.000 0.276 100 Q C -1.213 174.793 176.000 0.011 0.000 1.081 100 Q CA -1.007 54.828 55.803 0.053 0.000 0.864 100 Q CB 2.258 31.035 28.738 0.064 0.000 1.384 100 Q HN -0.008 nan 8.270 nan 0.000 0.467 101 S N -0.224 115.460 115.700 -0.027 0.000 2.537 101 S HA 0.626 5.093 4.470 -0.006 0.000 0.270 101 S C -1.873 172.733 174.600 0.010 0.000 1.142 101 S CA -0.621 57.567 58.200 -0.020 0.000 0.870 101 S CB 0.620 63.859 63.200 0.066 0.000 1.112 101 S HN 0.373 nan 8.310 nan 0.000 0.466 102 F N 2.334 122.406 119.950 0.203 0.000 2.394 102 F HA 0.502 5.026 4.527 -0.006 0.000 0.340 102 F C 0.409 176.297 175.800 0.146 0.000 1.105 102 F CA -0.932 57.168 58.000 0.167 0.000 1.124 102 F CB 1.294 40.404 39.000 0.185 0.000 1.145 102 F HN 0.224 nan 8.300 nan 0.000 0.505 103 V N 5.336 125.460 119.914 0.349 0.000 2.432 103 V HA 0.355 4.472 4.120 -0.006 0.000 0.275 103 V C -0.003 176.226 176.094 0.225 0.000 1.043 103 V CA -0.589 61.852 62.300 0.235 0.000 0.925 103 V CB 1.248 33.200 31.823 0.215 0.000 0.985 103 V HN 0.508 nan 8.190 nan 0.000 0.466 104 L N 4.680 125.916 121.223 0.022 0.000 2.365 104 L HA 0.534 4.870 4.340 -0.006 0.000 0.273 104 L C 0.121 176.673 176.870 -0.530 0.000 1.000 104 L CA -0.702 54.007 54.840 -0.218 0.000 0.819 104 L CB 1.948 43.896 42.059 -0.185 0.000 1.284 104 L HN 0.552 nan 8.230 nan 0.000 0.418 105 K N 3.265 122.917 120.400 -1.247 0.000 2.401 105 K HA 0.068 4.385 4.320 -0.006 0.000 0.278 105 K C 0.078 176.392 176.600 -0.478 0.000 1.018 105 K CA -0.326 55.360 56.287 -1.002 0.000 0.981 105 K CB 0.652 32.216 32.500 -1.561 0.000 0.933 105 K HN 0.656 nan 8.250 nan 0.000 0.477 106 E N 2.960 122.990 120.200 -0.283 0.000 2.442 106 E HA 0.019 4.366 4.350 -0.006 0.000 0.262 106 E C 0.653 177.193 176.600 -0.101 0.000 1.004 106 E CA 0.301 56.616 56.400 -0.142 0.000 0.928 106 E CB 0.288 29.936 29.700 -0.086 0.000 0.937 106 E HN 0.844 nan 8.360 nan 0.000 0.446 107 G N 1.652 110.429 108.800 -0.039 0.000 2.212 107 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.266 107 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.266 107 G C 0.391 175.313 174.900 0.037 0.000 0.978 107 G CA 0.254 45.355 45.100 0.002 0.000 0.632 107 G HN 1.214 nan 8.290 nan 0.000 0.537 108 V N -1.520 118.420 119.914 0.043 0.000 2.881 108 V HA 0.680 4.796 4.120 -0.006 0.000 0.303 108 V C 0.402 176.619 176.094 0.205 0.000 1.070 108 V CA -0.765 61.607 62.300 0.121 0.000 1.074 108 V CB 1.396 33.313 31.823 0.156 0.000 1.012 108 V HN 0.340 nan 8.190 nan 0.000 0.482 109 E N 3.168 123.477 120.200 0.182 0.000 2.331 109 E HA 0.536 4.883 4.350 -0.006 0.000 0.272 109 E C -1.101 175.655 176.600 0.260 0.000 1.036 109 E CA -0.187 56.306 56.400 0.154 0.000 0.864 109 E CB 1.341 31.082 29.700 0.069 0.000 1.035 109 E HN 0.870 nan 8.360 nan 0.000 0.408 110 Y N -0.497 119.835 120.300 0.053 0.000 2.670 110 Y HA 0.644 5.190 4.550 -0.006 0.000 0.334 110 Y C -1.142 174.771 175.900 0.022 0.000 1.185 110 Y CA -1.414 56.712 58.100 0.044 0.000 1.053 110 Y CB 1.156 39.658 38.460 0.069 0.000 1.298 110 Y HN 0.295 nan 8.280 nan 0.000 0.459 111 R N 1.265 121.779 120.500 0.023 0.000 2.795 111 R HA 0.732 5.068 4.340 -0.006 0.000 0.275 111 R C -1.610 174.721 176.300 0.053 0.000 0.981 111 R CA -0.995 55.051 56.100 -0.090 0.000 0.917 111 R CB 2.743 32.971 30.300 -0.119 0.000 1.202 111 R HN 0.710 nan 8.270 nan 0.000 0.469 112 I N 1.450 122.004 120.570 -0.027 0.000 2.336 112 I HA 0.297 4.463 4.170 -0.006 0.000 0.292 112 I C -0.165 175.851 176.117 -0.169 0.000 0.991 112 I CA -0.416 60.882 61.300 -0.004 0.000 1.227 112 I CB 1.475 39.540 38.000 0.109 0.000 1.366 112 I HN 0.298 nan 8.210 nan 0.000 0.466 113 K N 7.137 127.449 120.400 -0.147 0.000 2.265 113 K HA 0.518 4.834 4.320 -0.006 0.000 0.267 113 K C -1.145 175.381 176.600 -0.123 0.000 0.994 113 K CA -0.616 55.577 56.287 -0.157 0.000 0.860 113 K CB 0.953 33.372 32.500 -0.135 0.000 1.099 113 K HN 0.441 nan 8.250 nan 0.000 0.448 114 I N 3.228 123.777 120.570 -0.035 0.000 2.321 114 I HA 0.199 4.366 4.170 -0.006 0.000 0.291 114 I C -0.155 175.991 176.117 0.049 0.000 0.998 114 I CA -0.492 60.778 61.300 -0.051 0.000 1.227 114 I CB 1.285 39.229 38.000 -0.093 0.000 1.368 114 I HN 0.530 nan 8.210 nan 0.000 0.466 115 S N 7.333 122.997 115.700 -0.060 0.000 2.489 115 S HA 0.815 5.282 4.470 -0.006 0.000 0.291 115 S C -0.487 174.103 174.600 -0.017 0.000 1.151 115 S CA -0.474 57.690 58.200 -0.060 0.000 1.082 115 S CB 1.125 64.249 63.200 -0.127 0.000 1.019 115 S HN 0.473 nan 8.310 nan 0.000 0.492 116 F N -0.140 119.697 119.950 -0.187 0.000 2.713 116 F HA 0.742 5.266 4.527 -0.005 0.000 0.311 116 F C -0.951 174.827 175.800 -0.036 0.000 1.141 116 F CA -1.380 56.510 58.000 -0.182 0.000 0.939 116 F CB 1.195 40.014 39.000 -0.302 0.000 1.325 116 F HN 0.331 nan 8.300 nan 0.000 0.453 117 R N 0.978 121.534 120.500 0.093 0.000 2.803 117 R HA 0.835 5.172 4.340 -0.006 0.000 0.276 117 R C -1.821 174.614 176.300 0.225 0.000 0.978 117 R CA -1.353 54.782 56.100 0.059 0.000 0.939 117 R CB 2.743 33.032 30.300 -0.017 0.000 1.179 117 R HN 0.602 nan 8.270 nan 0.000 0.472 118 V N 2.464 122.525 119.914 0.245 0.000 2.448 118 V HA 0.214 4.331 4.120 -0.006 0.000 0.295 118 V C 0.042 176.226 176.094 0.149 0.000 1.025 118 V CA -0.653 61.786 62.300 0.232 0.000 0.859 118 V CB 1.686 33.701 31.823 0.319 0.000 0.988 118 V HN 0.764 nan 8.190 nan 0.000 0.431 119 N N 2.607 121.373 118.700 0.109 0.000 2.436 119 N HA 0.155 4.891 4.740 -0.006 0.000 0.178 119 N C 1.455 177.008 175.510 0.073 0.000 1.026 119 N CA 0.716 53.813 53.050 0.077 0.000 0.880 119 N CB 0.551 39.075 38.487 0.062 0.000 1.061 119 N HN 0.564 nan 8.380 nan 0.000 0.434 120 R N -0.179 120.368 120.500 0.079 0.000 2.302 120 R HA 0.318 4.655 4.340 -0.006 0.000 0.187 120 R C -0.057 176.285 176.300 0.071 0.000 0.904 120 R CA 0.218 56.359 56.100 0.067 0.000 1.105 120 R CB 1.000 31.337 30.300 0.060 0.000 1.239 120 R HN 0.076 nan 8.270 nan 0.000 0.620 121 E N 0.718 120.966 120.200 0.080 0.000 2.317 121 E HA 0.339 4.686 4.350 -0.006 0.000 0.270 121 E C -0.988 175.665 176.600 0.088 0.000 0.885 121 E CA -0.692 55.753 56.400 0.076 0.000 0.760 121 E CB 2.839 32.580 29.700 0.068 0.000 1.227 121 E HN -0.024 nan 8.360 nan 0.000 0.434 122 I N 1.885 122.502 120.570 0.078 0.000 2.710 122 I HA -0.028 4.138 4.170 -0.006 0.000 0.286 122 I C -0.292 175.871 176.117 0.078 0.000 1.181 122 I CA 0.212 61.560 61.300 0.080 0.000 1.430 122 I CB 0.296 38.328 38.000 0.053 0.000 1.367 122 I HN 0.109 nan 8.210 nan 0.000 0.577 123 V N 5.926 125.896 119.914 0.093 0.000 2.459 123 V HA 0.464 4.580 4.120 -0.006 0.000 0.295 123 V C 0.023 176.160 176.094 0.071 0.000 1.029 123 V CA -0.438 61.913 62.300 0.086 0.000 0.874 123 V CB 1.693 33.562 31.823 0.077 0.000 0.985 123 V HN 0.882 nan 8.190 nan 0.000 0.438 124 S N 2.133 117.860 115.700 0.046 0.000 2.600 124 S HA 0.778 5.245 4.470 -0.006 0.000 0.300 124 S C 0.614 175.218 174.600 0.006 0.000 1.087 124 S CA -0.037 58.176 58.200 0.021 0.000 0.965 124 S CB 1.765 64.971 63.200 0.009 0.000 1.089 124 S HN 2.254 nan 8.310 nan 0.000 0.496 125 G N 1.573 110.367 108.800 -0.010 0.000 2.221 125 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.265 125 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.265 125 G C 0.137 174.994 174.900 -0.071 0.000 1.041 125 G CA 0.195 45.277 45.100 -0.030 0.000 0.807 125 G HN 0.704 nan 8.290 nan 0.000 0.502 126 M N -0.476 119.067 119.600 -0.095 0.000 2.250 126 M HA 0.255 4.732 4.480 -0.006 0.000 0.337 126 M C 0.592 176.700 176.300 -0.321 0.000 1.161 126 M CA 0.982 56.119 55.300 -0.272 0.000 1.088 126 M CB 0.973 33.361 32.600 -0.354 0.000 1.639 126 M HN 0.378 nan 8.290 nan 0.000 0.447 127 K N 2.604 122.741 120.400 -0.438 0.000 2.525 127 K HA 0.318 4.635 4.320 -0.006 0.000 0.254 127 K C -2.179 174.264 176.600 -0.262 0.000 0.934 127 K CA -0.628 55.492 56.287 -0.278 0.000 0.802 127 K CB 2.119 34.529 32.500 -0.150 0.000 1.295 127 K HN 0.560 nan 8.250 nan 0.000 0.433 128 Y N 5.320 125.516 120.300 -0.173 0.000 2.328 128 Y HA 0.501 5.048 4.550 -0.005 0.000 0.337 128 Y C -1.242 174.788 175.900 0.217 0.000 0.966 128 Y CA -0.909 57.250 58.100 0.098 0.000 1.136 128 Y CB 0.806 39.398 38.460 0.219 0.000 1.170 128 Y HN 0.442 nan 8.280 nan 0.000 0.470 129 I N 6.492 126.806 120.570 -0.426 0.000 2.406 129 I HA 0.380 4.547 4.170 -0.006 0.000 0.290 129 I C -0.821 174.955 176.117 -0.569 0.000 0.999 129 I CA -0.764 60.322 61.300 -0.356 0.000 1.124 129 I CB 1.949 39.852 38.000 -0.161 0.000 1.289 129 I HN 0.556 nan 8.210 nan 0.000 0.441 130 Q N 5.619 125.171 119.800 -0.413 0.000 2.304 130 Q HA 0.403 4.740 4.340 -0.006 0.000 0.270 130 Q C -1.507 174.347 176.000 -0.243 0.000 1.035 130 Q CA -0.688 54.964 55.803 -0.252 0.000 0.781 130 Q CB 1.754 30.474 28.738 -0.029 0.000 1.261 130 Q HN 0.596 nan 8.270 nan 0.000 0.444 131 H N 2.022 121.081 119.070 -0.018 0.000 2.466 131 H HA 0.400 4.952 4.556 -0.006 0.000 0.338 131 H C -0.837 174.481 175.328 -0.017 0.000 1.091 131 H CA -0.430 55.618 56.048 0.001 0.000 1.207 131 H CB 2.113 31.833 29.762 -0.069 0.000 1.466 131 H HN 0.534 nan 8.280 nan 0.000 0.493 132 T N 3.799 118.367 114.554 0.022 0.000 2.829 132 T HA 0.407 4.753 4.350 -0.006 0.000 0.280 132 T C -0.715 173.912 174.700 -0.122 0.000 0.999 132 T CA -0.583 61.521 62.100 0.006 0.000 0.983 132 T CB 0.681 69.544 68.868 -0.010 0.000 0.968 132 T HN 0.317 nan 8.240 nan 0.000 0.446 133 Y N 1.109 121.475 120.300 0.110 0.000 2.485 133 Y HA 0.696 5.243 4.550 -0.006 0.000 0.345 133 Y C 0.388 176.318 175.900 0.050 0.000 0.998 133 Y CA -1.244 56.908 58.100 0.088 0.000 1.059 133 Y CB 1.514 39.984 38.460 0.016 0.000 1.234 133 Y HN 0.224 nan 8.280 nan 0.000 0.461 134 R N 1.335 121.905 120.500 0.117 0.000 2.532 134 R HA 0.282 4.618 4.340 -0.006 0.000 0.297 134 R C -0.815 175.385 176.300 -0.168 0.000 0.984 134 R CA -1.013 54.962 56.100 -0.208 0.000 0.884 134 R CB 0.265 30.469 30.300 -0.161 0.000 1.182 134 R HN 1.015 nan 8.270 nan 0.000 0.442 135 H N 1.502 120.544 119.070 -0.048 0.000 2.820 135 H HA -0.245 4.308 4.556 -0.006 0.000 0.295 135 H C 0.972 176.310 175.328 0.017 0.000 1.187 135 H CA 1.114 57.147 56.048 -0.025 0.000 1.144 135 H CB -1.039 28.705 29.762 -0.030 0.000 1.354 135 H HN 1.105 nan 8.280 nan 0.000 0.395 136 G N -1.436 107.431 108.800 0.111 0.000 2.162 136 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.260 136 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.260 136 G C 0.186 175.217 174.900 0.219 0.000 0.976 136 G CA 0.225 45.383 45.100 0.097 0.000 0.655 136 G HN 0.527 nan 8.290 nan 0.000 0.533 137 V N 0.888 120.959 119.914 0.261 0.000 2.435 137 V HA 0.381 4.497 4.120 -0.006 0.000 0.290 137 V C 0.704 176.954 176.094 0.260 0.000 1.030 137 V CA -0.909 61.538 62.300 0.244 0.000 0.881 137 V CB 1.659 33.575 31.823 0.155 0.000 0.983 137 V HN 0.407 nan 8.190 nan 0.000 0.445 138 H N 5.114 124.205 119.070 0.035 0.000 2.899 138 H HA 0.236 4.789 4.556 -0.006 0.000 0.303 138 H C 0.808 176.014 175.328 -0.203 0.000 1.042 138 H CA -0.047 55.777 56.048 -0.373 0.000 1.479 138 H CB 0.831 30.430 29.762 -0.272 0.000 1.493 138 H HN 0.777 nan 8.280 nan 0.000 0.534 139 I N 0.718 121.168 120.570 -0.199 0.000 4.456 139 I HA 0.395 4.561 4.170 -0.006 0.000 0.329 139 I C -0.529 175.470 176.117 -0.196 0.000 1.313 139 I CA -0.188 61.022 61.300 -0.150 0.000 1.205 139 I CB 1.027 39.022 38.000 -0.010 0.000 1.179 139 I HN 0.333 nan 8.210 nan 0.000 0.419 140 D N 0.424 120.691 120.400 -0.222 0.000 2.736 140 D HA 0.384 5.021 4.640 -0.006 0.000 0.223 140 D C -1.521 174.743 176.300 -0.060 0.000 1.231 140 D CA -0.333 53.575 54.000 -0.154 0.000 0.818 140 D CB 1.836 42.588 40.800 -0.081 0.000 1.587 140 D HN 0.284 nan 8.370 nan 0.000 0.463 141 H N 1.422 120.380 119.070 -0.187 0.000 2.840 141 H HA 0.570 5.122 4.556 -0.006 0.000 0.340 141 H C -1.447 173.731 175.328 -0.250 0.000 1.004 141 H CA -0.583 55.345 56.048 -0.200 0.000 1.288 141 H CB 1.376 31.093 29.762 -0.075 0.000 1.607 141 H HN 0.232 nan 8.280 nan 0.000 0.522 142 T N 4.766 119.217 114.554 -0.172 0.000 2.861 142 T HA 0.200 4.546 4.350 -0.006 0.000 0.287 142 T C -0.977 173.476 174.700 -0.412 0.000 1.003 142 T CA -0.842 61.023 62.100 -0.391 0.000 0.977 142 T CB 1.627 70.246 68.868 -0.416 0.000 0.996 142 T HN 0.535 nan 8.240 nan 0.000 0.448 143 D N 1.312 121.421 120.400 -0.486 0.000 2.256 143 D HA 0.464 5.100 4.640 -0.006 0.000 0.246 143 D C -1.078 175.018 176.300 -0.341 0.000 1.042 143 D CA -0.208 53.613 54.000 -0.298 0.000 0.841 143 D CB 1.292 41.976 40.800 -0.193 0.000 1.223 143 D HN 0.440 nan 8.370 nan 0.000 0.470 144 Y N 0.968 121.288 120.300 0.033 0.000 2.350 144 Y HA 0.322 4.869 4.550 -0.005 0.000 0.338 144 Y C 0.316 176.221 175.900 0.007 0.000 0.961 144 Y CA -1.130 57.049 58.100 0.131 0.000 1.100 144 Y CB 1.359 40.060 38.460 0.403 0.000 1.179 144 Y HN 0.057 nan 8.280 nan 0.000 0.454 145 M N 3.222 122.916 119.600 0.156 0.000 2.200 145 M HA 0.127 4.603 4.480 -0.006 0.000 0.355 145 M C 0.553 176.858 176.300 0.008 0.000 1.283 145 M CA 0.055 55.380 55.300 0.041 0.000 1.124 145 M CB 1.036 33.666 32.600 0.049 0.000 1.625 145 M HN 0.679 nan 8.290 nan 0.000 0.463 146 V N 1.699 121.518 119.914 -0.159 0.000 2.908 146 V HA 0.461 4.578 4.120 -0.006 0.000 0.240 146 V C 1.124 177.326 176.094 0.179 0.000 1.117 146 V CA 1.228 63.388 62.300 -0.234 0.000 1.133 146 V CB 0.218 31.684 31.823 -0.596 0.000 0.857 146 V HN 1.105 nan 8.190 nan 0.000 0.478 147 G N 0.127 108.993 108.800 0.110 0.000 2.306 147 G HA2 0.031 3.988 3.960 -0.006 0.000 0.262 147 G HA3 0.031 3.988 3.960 -0.006 0.000 0.262 147 G C -0.489 174.442 174.900 0.051 0.000 1.263 147 G CA 0.032 45.177 45.100 0.076 0.000 1.088 147 G HN 0.612 nan 8.290 nan 0.000 0.489 148 S N -0.792 114.778 115.700 -0.216 0.000 2.500 148 S HA 0.863 5.330 4.470 -0.006 0.000 0.301 148 S C -1.379 172.888 174.600 -0.555 0.000 1.092 148 S CA -0.504 57.586 58.200 -0.183 0.000 1.030 148 S CB 1.137 64.261 63.200 -0.127 0.000 1.031 148 S HN 0.960 nan 8.310 nan 0.000 0.483 149 Y N 1.248 121.501 120.300 -0.079 0.000 2.441 149 Y HA 0.550 5.097 4.550 -0.006 0.000 0.334 149 Y C 0.699 176.574 175.900 -0.041 0.000 1.061 149 Y CA -0.845 57.143 58.100 -0.186 0.000 1.032 149 Y CB 2.035 40.279 38.460 -0.361 0.000 1.266 149 Y HN 0.849 nan 8.280 nan 0.000 0.441 150 G N 2.670 111.557 108.800 0.145 0.000 2.451 150 G HA2 0.565 4.522 3.960 -0.006 0.000 0.303 150 G HA3 0.565 4.522 3.960 -0.006 0.000 0.303 150 G C -2.847 172.224 174.900 0.285 0.000 1.166 150 G CA -1.845 43.365 45.100 0.183 0.000 0.884 150 G HN 0.302 nan 8.290 nan 0.000 0.514 151 P HA 0.260 nan 4.420 nan 0.000 0.271 151 P C -0.507 176.877 177.300 0.140 0.000 1.216 151 P CA -0.017 63.189 63.100 0.176 0.000 0.776 151 P CB 1.077 32.845 31.700 0.113 0.000 0.881 152 R N 0.475 121.031 120.500 0.093 0.000 2.741 152 R HA 0.617 4.954 4.340 -0.006 0.000 0.276 152 R C 0.025 176.290 176.300 -0.059 0.000 1.028 152 R CA -0.846 55.254 56.100 -0.001 0.000 0.865 152 R CB -0.044 30.229 30.300 -0.046 0.000 1.268 152 R HN 0.182 nan 8.270 nan 0.000 0.475 153 A N 0.499 123.273 122.820 -0.077 0.000 1.929 153 A HA -0.053 4.263 4.320 -0.006 0.000 0.216 153 A C 0.728 178.222 177.584 -0.150 0.000 1.176 153 A CA 1.248 53.233 52.037 -0.088 0.000 0.628 153 A CB -0.452 18.508 19.000 -0.067 0.000 0.816 153 A HN 0.698 nan 8.150 nan 0.000 0.444 154 E N 1.085 121.159 120.200 -0.210 0.000 2.344 154 E HA 0.139 4.485 4.350 -0.006 0.000 0.270 154 E C -0.595 175.746 176.600 -0.431 0.000 1.021 154 E CA -0.312 55.926 56.400 -0.271 0.000 0.887 154 E CB 0.336 29.885 29.700 -0.252 0.000 0.997 154 E HN 0.501 nan 8.360 nan 0.000 0.429 155 E N 2.357 122.351 120.200 -0.343 0.000 2.437 155 E HA -0.053 4.293 4.350 -0.006 0.000 0.263 155 E C -0.972 175.300 176.600 -0.548 0.000 1.030 155 E CA 0.516 56.677 56.400 -0.398 0.000 0.934 155 E CB 0.449 29.991 29.700 -0.263 0.000 0.943 155 E HN 0.350 nan 8.360 nan 0.000 0.444 156 Y N 0.985 120.953 120.300 -0.553 0.000 2.376 156 Y HA 0.258 4.805 4.550 -0.005 0.000 0.325 156 Y C 0.225 175.808 175.900 -0.529 0.000 1.199 156 Y CA -0.468 57.264 58.100 -0.614 0.000 1.206 156 Y CB 1.242 39.017 38.460 -1.143 0.000 1.229 156 Y HN 0.372 nan 8.280 nan 0.000 0.480 157 E N 2.274 122.450 120.200 -0.041 0.000 2.216 157 E HA 0.231 4.578 4.350 -0.006 0.000 0.260 157 E C -1.756 174.971 176.600 0.211 0.000 0.880 157 E CA -0.702 55.722 56.400 0.041 0.000 0.765 157 E CB 1.783 31.476 29.700 -0.013 0.000 1.174 157 E HN 0.418 nan 8.360 nan 0.000 0.417 158 F N 4.287 124.344 119.950 0.178 0.000 2.408 158 F HA 0.475 4.999 4.527 -0.005 0.000 0.344 158 F C -1.436 174.402 175.800 0.064 0.000 1.112 158 F CA -0.661 57.459 58.000 0.201 0.000 1.096 158 F CB 0.541 39.720 39.000 0.298 0.000 1.129 158 F HN 0.325 nan 8.300 nan 0.000 0.486 159 L N 5.902 126.558 121.223 -0.945 0.000 2.341 159 L HA 0.401 4.737 4.340 -0.006 0.000 0.278 159 L C 0.209 176.388 176.870 -1.151 0.000 1.005 159 L CA -0.930 53.411 54.840 -0.832 0.000 0.818 159 L CB 2.228 44.065 42.059 -0.370 0.000 1.259 159 L HN 0.817 nan 8.230 nan 0.000 0.418 160 T N 0.732 114.767 114.554 -0.865 0.000 2.802 160 T HA 0.300 4.647 4.350 -0.006 0.000 0.305 160 T C -2.389 172.166 174.700 -0.242 0.000 1.053 160 T CA -1.274 60.509 62.100 -0.528 0.000 1.058 160 T CB 0.433 68.987 68.868 -0.523 0.000 0.988 160 T HN 0.216 nan 8.240 nan 0.000 0.539 161 P HA 0.175 nan 4.420 nan 0.000 0.270 161 P C -0.329 176.929 177.300 -0.069 0.000 1.227 161 P CA -0.617 62.476 63.100 -0.012 0.000 0.788 161 P CB 0.170 31.919 31.700 0.080 0.000 0.926 162 V N 2.562 122.431 119.914 -0.076 0.000 2.557 162 V HA -0.025 4.091 4.120 -0.006 0.000 0.301 162 V C 0.846 176.847 176.094 -0.154 0.000 1.026 162 V CA 0.862 63.089 62.300 -0.122 0.000 1.137 162 V CB -0.549 31.230 31.823 -0.073 0.000 0.917 162 V HN 0.473 nan 8.190 nan 0.000 0.484 163 E N 3.846 123.845 120.200 -0.335 0.000 2.249 163 E HA 0.589 4.935 4.350 -0.006 0.000 0.263 163 E C -0.704 175.707 176.600 -0.314 0.000 0.950 163 E CA -0.756 55.422 56.400 -0.370 0.000 0.827 163 E CB 2.155 31.485 29.700 -0.615 0.000 1.220 163 E HN 0.680 nan 8.360 nan 0.000 0.411 164 E N 0.185 120.333 120.200 -0.087 0.000 2.210 164 E HA 0.539 4.885 4.350 -0.006 0.000 0.266 164 E C -0.909 175.818 176.600 0.210 0.000 0.883 164 E CA -0.797 55.649 56.400 0.077 0.000 0.761 164 E CB 2.079 31.803 29.700 0.041 0.000 1.156 164 E HN 0.532 nan 8.360 nan 0.000 0.412 165 A N 4.444 127.439 122.820 0.292 0.000 2.483 165 A HA 0.286 4.603 4.320 -0.006 0.000 0.238 165 A C -2.033 175.579 177.584 0.047 0.000 1.070 165 A CA -0.880 51.249 52.037 0.154 0.000 0.770 165 A CB -0.280 18.732 19.000 0.021 0.000 1.008 165 A HN 0.372 nan 8.150 nan 0.000 0.497 166 P HA 0.307 nan 4.420 nan 0.000 0.274 166 P C -0.812 176.484 177.300 -0.007 0.000 1.256 166 P CA -0.282 62.808 63.100 -0.016 0.000 0.795 166 P CB 0.751 32.425 31.700 -0.045 0.000 1.038 167 K N -0.353 120.049 120.400 0.003 0.000 2.422 167 K HA 0.620 4.937 4.320 -0.006 0.000 0.251 167 K C -0.916 175.690 176.600 0.010 0.000 0.933 167 K CA -0.383 55.904 56.287 -0.000 0.000 0.798 167 K CB 1.451 33.950 32.500 -0.001 0.000 1.238 167 K HN 0.892 nan 8.250 nan 0.000 0.428 168 G N 2.426 111.231 108.800 0.008 0.000 2.525 168 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.685 168 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.685 168 G C 0.026 174.939 174.900 0.020 0.000 1.285 168 G CA -0.182 44.926 45.100 0.013 0.000 0.849 168 G HN 0.699 nan 8.290 nan 0.000 0.653 169 M N 0.939 120.549 119.600 0.017 0.000 2.108 169 M HA -0.031 4.446 4.480 -0.006 0.000 0.257 169 M C 2.285 178.605 176.300 0.033 0.000 1.071 169 M CA 2.445 57.758 55.300 0.021 0.000 1.093 169 M CB -0.547 32.063 32.600 0.016 0.000 1.345 169 M HN 0.567 nan 8.290 nan 0.000 0.403 170 L N -0.782 120.463 121.223 0.037 0.000 2.275 170 L HA -0.059 4.278 4.340 -0.006 0.000 0.215 170 L C 2.205 179.120 176.870 0.074 0.000 1.119 170 L CA 0.804 55.673 54.840 0.049 0.000 0.790 170 L CB -0.947 41.138 42.059 0.043 0.000 0.919 170 L HN 0.464 nan 8.230 nan 0.000 0.443 171 A N -0.411 122.461 122.820 0.086 0.000 2.238 171 A HA 0.094 4.410 4.320 -0.006 0.000 0.210 171 A C 1.083 178.780 177.584 0.188 0.000 1.179 171 A CA -0.154 51.973 52.037 0.149 0.000 0.827 171 A CB -0.048 19.013 19.000 0.100 0.000 0.856 171 A HN 0.220 nan 8.150 nan 0.000 0.488 172 R N -0.574 119.989 120.500 0.105 0.000 2.615 172 R HA 0.500 4.837 4.340 -0.006 0.000 0.270 172 R C 0.630 176.967 176.300 0.061 0.000 1.081 172 R CA 0.769 56.922 56.100 0.087 0.000 1.154 172 R CB 0.457 30.780 30.300 0.038 0.000 1.063 172 R HN 0.522 nan 8.270 nan 0.000 0.519 173 G N 0.210 109.041 108.800 0.053 0.000 2.384 173 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.668 173 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.668 173 G C -1.128 173.752 174.900 -0.034 0.000 1.280 173 G CA -0.981 44.102 45.100 -0.029 0.000 0.992 173 G HN 0.475 nan 8.290 nan 0.000 0.512 174 S N -0.247 115.374 115.700 -0.132 0.000 2.554 174 S HA 0.745 5.211 4.470 -0.006 0.000 0.278 174 S C -0.996 173.412 174.600 -0.319 0.000 1.242 174 S CA -0.125 58.026 58.200 -0.083 0.000 1.051 174 S CB 0.935 64.111 63.200 -0.040 0.000 0.986 174 S HN 0.524 nan 8.310 nan 0.000 0.502 175 Y N 0.681 120.935 120.300 -0.077 0.000 2.462 175 Y HA 0.481 5.028 4.550 -0.006 0.000 0.346 175 Y C 0.473 176.312 175.900 -0.102 0.000 0.976 175 Y CA -0.963 57.082 58.100 -0.091 0.000 1.044 175 Y CB 1.648 40.055 38.460 -0.089 0.000 1.230 175 Y HN 0.651 nan 8.280 nan 0.000 0.455 176 S N 3.278 119.020 115.700 0.071 0.000 2.475 176 S HA 0.772 5.238 4.470 -0.006 0.000 0.298 176 S C -1.023 173.562 174.600 -0.026 0.000 1.119 176 S CA -0.666 57.525 58.200 -0.015 0.000 1.085 176 S CB 0.809 63.992 63.200 -0.029 0.000 1.028 176 S HN 0.414 nan 8.310 nan 0.000 0.489 177 I N 2.263 122.660 120.570 -0.288 0.000 2.406 177 I HA 0.439 4.605 4.170 -0.006 0.000 0.290 177 I C -0.116 175.851 176.117 -0.251 0.000 0.999 177 I CA -0.765 60.282 61.300 -0.420 0.000 1.124 177 I CB 1.470 38.729 38.000 -1.234 0.000 1.289 177 I HN 0.747 nan 8.210 nan 0.000 0.441 178 K N 4.301 124.687 120.400 -0.024 0.000 2.339 178 K HA 0.548 4.865 4.320 -0.006 0.000 0.264 178 K C -0.474 176.091 176.600 -0.060 0.000 0.986 178 K CA -0.336 55.945 56.287 -0.011 0.000 0.866 178 K CB 1.884 34.418 32.500 0.056 0.000 1.103 178 K HN 0.483 nan 8.250 nan 0.000 0.441 179 S N 2.364 117.906 115.700 -0.263 0.000 2.537 179 S HA 0.532 4.998 4.470 -0.006 0.000 0.301 179 S C -0.564 173.727 174.600 -0.515 0.000 1.092 179 S CA -0.846 57.054 58.200 -0.501 0.000 1.048 179 S CB 1.249 63.850 63.200 -0.998 0.000 1.053 179 S HN 0.463 nan 8.310 nan 0.000 0.501 180 R N 1.072 121.412 120.500 -0.267 0.000 2.604 180 R HA 0.406 4.743 4.340 -0.006 0.000 0.281 180 R C -1.799 174.675 176.300 0.291 0.000 1.020 180 R CA -0.488 55.631 56.100 0.031 0.000 0.899 180 R CB 1.843 32.163 30.300 0.033 0.000 1.205 180 R HN 0.583 nan 8.270 nan 0.000 0.450 181 F N 1.716 121.851 119.950 0.308 0.000 2.426 181 F HA 0.478 5.002 4.527 -0.005 0.000 0.348 181 F C 0.070 175.997 175.800 0.212 0.000 1.124 181 F CA 0.078 58.266 58.000 0.312 0.000 1.008 181 F CB 1.777 41.013 39.000 0.393 0.000 1.139 181 F HN 0.438 nan 8.300 nan 0.000 0.452 182 T N 2.965 117.447 114.554 -0.119 0.000 2.590 182 T HA 0.569 4.916 4.350 -0.006 0.000 0.282 182 T C -1.758 172.849 174.700 -0.155 0.000 0.989 182 T CA -0.287 61.742 62.100 -0.118 0.000 1.091 182 T CB 1.308 70.120 68.868 -0.094 0.000 1.460 182 T HN 0.726 nan 8.240 nan 0.000 0.499 183 D N -1.003 119.333 120.400 -0.107 0.000 2.779 183 D HA 0.255 4.892 4.640 -0.006 0.000 0.331 183 D C 0.146 176.419 176.300 -0.045 0.000 1.331 183 D CA -0.248 53.718 54.000 -0.057 0.000 0.866 183 D CB -0.244 40.599 40.800 0.072 0.000 1.409 183 D HN 0.511 nan 8.370 nan 0.000 0.486 184 D N -0.768 119.618 120.400 -0.023 0.000 2.263 184 D HA -0.148 4.488 4.640 -0.006 0.000 0.208 184 D C 0.503 176.794 176.300 -0.014 0.000 0.971 184 D CA 0.909 54.898 54.000 -0.018 0.000 0.867 184 D CB -0.352 40.442 40.800 -0.009 0.000 0.929 184 D HN 0.352 nan 8.370 nan 0.000 0.492 185 D N 0.638 121.032 120.400 -0.010 0.000 2.349 185 D HA -0.026 4.611 4.640 -0.006 0.000 0.224 185 D C 0.545 176.823 176.300 -0.037 0.000 1.029 185 D CA 0.176 54.168 54.000 -0.014 0.000 0.879 185 D CB 0.091 40.891 40.800 0.001 0.000 0.906 185 D HN 0.299 nan 8.370 nan 0.000 0.528 186 K N -0.093 120.274 120.400 -0.054 0.000 3.160 186 K HA -0.125 4.191 4.320 -0.006 0.000 0.280 186 K C -0.311 176.223 176.600 -0.110 0.000 1.154 186 K CA 0.451 56.697 56.287 -0.069 0.000 0.822 186 K CB -2.442 30.034 32.500 -0.041 0.000 1.239 186 K HN 0.158 nan 8.250 nan 0.000 0.489 187 T N 1.633 116.077 114.554 -0.184 0.000 2.902 187 T HA -0.000 4.346 4.350 -0.006 0.000 0.301 187 T C 0.303 174.774 174.700 -0.382 0.000 1.012 187 T CA -0.168 61.753 62.100 -0.297 0.000 1.151 187 T CB 0.821 69.435 68.868 -0.422 0.000 0.946 187 T HN 0.087 nan 8.240 nan 0.000 0.542 188 D N 1.496 121.776 120.400 -0.200 0.000 2.517 188 D HA 0.042 4.678 4.640 -0.006 0.000 0.220 188 D C 1.196 177.484 176.300 -0.019 0.000 1.158 188 D CA -0.276 53.681 54.000 -0.072 0.000 0.992 188 D CB 0.016 40.822 40.800 0.010 0.000 1.058 188 D HN 0.508 nan 8.370 nan 0.000 0.516 189 H N 2.116 121.291 119.070 0.175 0.000 2.353 189 H HA 0.070 4.622 4.556 -0.006 0.000 0.300 189 H C 0.415 175.891 175.328 0.246 0.000 1.090 189 H CA 0.730 56.909 56.048 0.218 0.000 1.327 189 H CB 0.346 30.288 29.762 0.301 0.000 1.383 189 H HN 0.300 nan 8.280 nan 0.000 0.508 190 L N -0.558 120.928 121.223 0.439 0.000 2.643 190 L HA 0.298 4.634 4.340 -0.006 0.000 0.256 190 L C -1.244 175.967 176.870 0.568 0.000 0.931 190 L CA -0.264 54.840 54.840 0.440 0.000 0.895 190 L CB 2.238 44.525 42.059 0.380 0.000 1.430 190 L HN -0.162 nan 8.230 nan 0.000 0.419 191 S N 2.573 118.566 115.700 0.488 0.000 2.521 191 S HA 0.888 5.354 4.470 -0.006 0.000 0.295 191 S C -1.676 173.258 174.600 0.556 0.000 1.098 191 S CA -0.422 58.020 58.200 0.404 0.000 0.999 191 S CB 1.381 64.697 63.200 0.193 0.000 1.034 191 S HN 0.681 nan 8.310 nan 0.000 0.483 192 W N 1.054 122.504 121.300 0.249 0.000 3.025 192 W HA 0.790 5.446 4.660 -0.005 0.000 0.343 192 W C -1.625 175.101 176.519 0.346 0.000 1.246 192 W CA -0.842 56.672 57.345 0.281 0.000 1.178 192 W CB 0.599 30.251 29.460 0.319 0.000 1.463 192 W HN 0.448 nan 8.180 nan 0.000 0.578 193 E N 1.748 122.240 120.200 0.487 0.000 2.293 193 E HA 0.469 4.815 4.350 -0.006 0.000 0.270 193 E C -0.916 176.027 176.600 0.572 0.000 0.879 193 E CA -0.873 55.730 56.400 0.338 0.000 0.756 193 E CB 2.196 31.995 29.700 0.165 0.000 1.208 193 E HN 0.536 nan 8.360 nan 0.000 0.428 194 W N 0.919 122.329 121.300 0.183 0.000 2.961 194 W HA 0.511 5.168 4.660 -0.005 0.000 0.368 194 W C -1.437 175.135 176.519 0.088 0.000 1.213 194 W CA -0.782 56.651 57.345 0.147 0.000 1.173 194 W CB 0.490 30.042 29.460 0.152 0.000 1.487 194 W HN 0.282 nan 8.180 nan 0.000 0.585 195 N N 1.047 119.859 118.700 0.187 0.000 2.229 195 N HA 0.609 5.346 4.740 -0.006 0.000 0.298 195 N C -1.915 173.667 175.510 0.119 0.000 1.114 195 N CA -0.567 52.500 53.050 0.029 0.000 0.776 195 N CB 3.018 41.535 38.487 0.049 0.000 1.501 195 N HN 0.419 nan 8.380 nan 0.000 0.474 196 L N 0.797 122.064 121.223 0.073 0.000 2.385 196 L HA 0.567 4.904 4.340 -0.006 0.000 0.273 196 L C -0.762 176.218 176.870 0.183 0.000 0.990 196 L CA -0.069 54.877 54.840 0.177 0.000 0.821 196 L CB 1.919 44.026 42.059 0.080 0.000 1.279 196 L HN 0.468 nan 8.230 nan 0.000 0.412 197 T N 6.075 120.732 114.554 0.172 0.000 2.809 197 T HA 0.573 4.920 4.350 -0.006 0.000 0.284 197 T C -0.475 174.287 174.700 0.104 0.000 0.992 197 T CA -0.299 61.886 62.100 0.141 0.000 0.957 197 T CB 0.904 69.835 68.868 0.105 0.000 0.942 197 T HN 0.284 nan 8.240 nan 0.000 0.439 198 I N 3.917 124.557 120.570 0.117 0.000 2.331 198 I HA 0.456 4.623 4.170 -0.006 0.000 0.292 198 I C 0.454 176.576 176.117 0.008 0.000 0.998 198 I CA -0.595 60.728 61.300 0.039 0.000 1.267 198 I CB 0.885 38.932 38.000 0.077 0.000 1.386 198 I HN 0.486 nan 8.210 nan 0.000 0.476 199 K N 4.255 124.615 120.400 -0.067 0.000 2.400 199 K HA 0.359 4.676 4.320 -0.006 0.000 0.246 199 K C 0.719 177.251 176.600 -0.115 0.000 0.995 199 K CA -0.894 55.353 56.287 -0.067 0.000 0.840 199 K CB 2.728 35.196 32.500 -0.054 0.000 1.293 199 K HN 0.329 nan 8.250 nan 0.000 0.445 200 K N 0.528 120.884 120.400 -0.073 0.000 2.103 200 K HA -0.112 4.204 4.320 -0.006 0.000 0.207 200 K C -0.233 176.296 176.600 -0.119 0.000 1.048 200 K CA 1.684 57.926 56.287 -0.074 0.000 0.930 200 K CB 0.264 32.744 32.500 -0.033 0.000 0.716 200 K HN 0.453 nan 8.250 nan 0.000 0.444 201 D N -2.509 117.818 120.400 -0.122 0.000 2.579 201 D HA 0.110 4.747 4.640 -0.006 0.000 0.257 201 D C -0.749 175.478 176.300 -0.123 0.000 1.176 201 D CA -0.609 53.318 54.000 -0.123 0.000 0.914 201 D CB 0.540 41.343 40.800 0.007 0.000 1.431 201 D HN -0.018 nan 8.370 nan 0.000 0.454 202 W N 0.000 121.315 121.300 0.026 0.000 2.388 202 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 202 W CA 0.000 57.361 57.345 0.027 0.000 1.226 202 W CB 0.000 29.472 29.460 0.020 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535