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 2p9o_1_B DATA FIRST_RESID 25 DATA SEQUENCE PSPFFKVKKL SEKAVIPTRG SPLSAGYDLS SAVDSKVPAR GKALIPTDLS DATA SEQUENCE IAVPEGTYAR IAPRSGLAWK HSIDVGAGVI DADYRGPVGV ILFNHSDADF DATA SEQUENCE EVKFGDRIAQ LIIEKIVTPD VVEVDD 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.339 177.300 0.066 0.000 1.155 25 P CA 0.000 63.162 63.100 0.103 0.000 0.800 25 P CB 0.000 31.755 31.700 0.092 0.000 0.726 26 S N 2.256 117.995 115.700 0.065 0.000 3.432 26 S HA -0.058 4.411 4.470 -0.002 0.000 0.521 26 S C -2.046 172.631 174.600 0.129 0.000 0.696 26 S CA -0.104 58.152 58.200 0.093 0.000 1.382 26 S CB -0.945 62.316 63.200 0.102 0.000 0.981 26 S HN 0.473 nan 8.310 nan 0.000 0.813 27 P HA 0.611 nan 4.420 nan 0.000 0.272 27 P C -0.226 177.149 177.300 0.126 0.000 1.230 27 P CA -0.238 62.854 63.100 -0.013 0.000 0.788 27 P CB 0.196 31.873 31.700 -0.039 0.000 0.949 28 F N -1.279 118.710 119.950 0.065 0.000 2.654 28 F HA 0.715 5.241 4.527 -0.001 0.000 0.308 28 F C -1.831 174.059 175.800 0.150 0.000 1.108 28 F CA -1.253 56.801 58.000 0.089 0.000 0.957 28 F CB 1.339 40.375 39.000 0.061 0.000 1.309 28 F HN 0.111 nan 8.300 nan 0.000 0.446 29 F N 3.055 123.115 119.950 0.184 0.000 2.659 29 F HA 0.576 5.102 4.527 -0.002 0.000 0.342 29 F C -1.389 174.463 175.800 0.086 0.000 1.168 29 F CA -1.520 56.499 58.000 0.033 0.000 1.003 29 F CB 1.597 40.452 39.000 -0.241 0.000 1.267 29 F HN 0.572 nan 8.300 nan 0.000 0.463 30 K N 5.586 126.109 120.400 0.205 0.000 2.182 30 K HA 0.722 5.041 4.320 -0.002 0.000 0.262 30 K C -1.048 175.442 176.600 -0.184 0.000 0.957 30 K CA -1.021 55.239 56.287 -0.045 0.000 0.842 30 K CB 2.725 35.239 32.500 0.023 0.000 1.099 30 K HN 0.429 nan 8.250 nan 0.000 0.438 31 V N -0.549 119.203 119.914 -0.269 0.000 2.735 31 V HA 0.566 4.685 4.120 -0.002 0.000 0.310 31 V C -0.953 175.065 176.094 -0.127 0.000 1.061 31 V CA -0.937 61.226 62.300 -0.228 0.000 0.913 31 V CB 1.735 33.346 31.823 -0.354 0.000 1.005 31 V HN 0.762 nan 8.190 nan 0.000 0.428 32 K N 3.395 123.747 120.400 -0.080 0.000 2.413 32 K HA 0.516 4.834 4.320 -0.002 0.000 0.257 32 K C -0.545 176.027 176.600 -0.048 0.000 0.946 32 K CA -0.669 55.582 56.287 -0.061 0.000 0.823 32 K CB 1.588 34.058 32.500 -0.050 0.000 1.109 32 K HN 0.862 nan 8.250 nan 0.000 0.427 33 K N 4.925 125.298 120.400 -0.046 0.000 2.339 33 K HA 0.134 4.453 4.320 -0.002 0.000 0.286 33 K C 0.726 177.307 176.600 -0.031 0.000 1.050 33 K CA -0.118 56.148 56.287 -0.035 0.000 0.956 33 K CB 0.895 33.374 32.500 -0.035 0.000 0.990 33 K HN 0.590 nan 8.250 nan 0.000 0.475 34 L N 1.102 122.310 121.223 -0.025 0.000 2.477 34 L HA 0.004 4.343 4.340 -0.002 0.000 0.220 34 L C 0.898 177.751 176.870 -0.027 0.000 1.106 34 L CA 0.159 54.985 54.840 -0.024 0.000 0.851 34 L CB 0.019 42.068 42.059 -0.016 0.000 0.994 34 L HN 0.666 nan 8.230 nan 0.000 0.462 35 S N -2.468 113.214 115.700 -0.031 0.000 2.671 35 S HA 0.291 4.759 4.470 -0.002 0.000 0.277 35 S C 0.371 174.943 174.600 -0.047 0.000 1.165 35 S CA -0.810 57.365 58.200 -0.042 0.000 0.822 35 S CB 1.484 64.653 63.200 -0.050 0.000 1.150 35 S HN -0.017 nan 8.310 nan 0.000 0.479 36 E N 0.617 120.782 120.200 -0.057 0.000 2.347 36 E HA -0.014 4.335 4.350 -0.002 0.000 0.196 36 E C 0.987 177.542 176.600 -0.075 0.000 1.008 36 E CA 0.471 56.835 56.400 -0.059 0.000 0.852 36 E CB -0.118 29.545 29.700 -0.061 0.000 0.783 36 E HN 0.445 nan 8.360 nan 0.000 0.505 37 K N 0.987 121.326 120.400 -0.101 0.000 2.211 37 K HA 0.038 4.357 4.320 -0.002 0.000 0.203 37 K C 1.049 177.620 176.600 -0.049 0.000 1.050 37 K CA 0.315 56.527 56.287 -0.126 0.000 0.945 37 K CB -0.437 31.959 32.500 -0.173 0.000 0.732 37 K HN 0.041 nan 8.250 nan 0.000 0.451 38 A N 1.435 124.238 122.820 -0.029 0.000 2.483 38 A HA 0.244 4.563 4.320 -0.002 0.000 0.238 38 A C 0.024 177.613 177.584 0.008 0.000 1.070 38 A CA -0.163 51.872 52.037 -0.002 0.000 0.770 38 A CB 0.391 19.386 19.000 -0.008 0.000 1.008 38 A HN -0.029 nan 8.150 nan 0.000 0.497 39 V N 3.651 123.581 119.914 0.027 0.000 2.495 39 V HA 0.249 4.367 4.120 -0.002 0.000 0.298 39 V C 0.232 176.339 176.094 0.023 0.000 1.031 39 V CA -0.466 61.853 62.300 0.033 0.000 0.871 39 V CB 1.510 33.369 31.823 0.059 0.000 0.988 39 V HN 0.740 nan 8.190 nan 0.000 0.432 40 I N 6.531 127.104 120.570 0.006 0.000 2.828 40 I HA 0.051 4.220 4.170 -0.002 0.000 0.292 40 I C -1.998 174.140 176.117 0.035 0.000 1.206 40 I CA -0.839 60.452 61.300 -0.014 0.000 1.420 40 I CB 0.264 38.251 38.000 -0.022 0.000 1.368 40 I HN 0.428 nan 8.210 nan 0.000 0.556 41 P HA 0.099 nan 4.420 nan 0.000 0.271 41 P C -0.597 176.856 177.300 0.256 0.000 1.216 41 P CA -0.107 63.101 63.100 0.179 0.000 0.771 41 P CB 0.617 32.481 31.700 0.273 0.000 0.864 42 T N 0.616 115.313 114.554 0.238 0.000 2.893 42 T HA 0.530 4.879 4.350 -0.002 0.000 0.291 42 T C -0.046 174.730 174.700 0.126 0.000 1.028 42 T CA -1.204 61.023 62.100 0.212 0.000 0.995 42 T CB 1.536 70.473 68.868 0.115 0.000 1.051 42 T HN 0.137 nan 8.240 nan 0.000 0.470 43 R N 0.164 120.663 120.500 -0.002 0.000 2.615 43 R HA 0.504 4.843 4.340 -0.002 0.000 0.270 43 R C 1.325 177.583 176.300 -0.070 0.000 1.081 43 R CA -0.075 55.921 56.100 -0.174 0.000 1.154 43 R CB 0.464 30.552 30.300 -0.354 0.000 1.063 43 R HN 0.953 nan 8.270 nan 0.000 0.519 44 G N -0.429 108.326 108.800 -0.076 0.000 3.277 44 G HA2 0.085 4.043 3.960 -0.002 0.000 0.243 44 G HA3 0.085 4.043 3.960 -0.002 0.000 0.243 44 G C -0.458 174.423 174.900 -0.033 0.000 1.107 44 G CA 0.249 45.328 45.100 -0.034 0.000 0.771 44 G HN 0.581 nan 8.290 nan 0.000 0.544 45 S N -1.646 114.025 115.700 -0.048 0.000 2.680 45 S HA 0.371 4.840 4.470 -0.002 0.000 0.284 45 S C -2.872 171.698 174.600 -0.050 0.000 1.055 45 S CA -0.651 57.526 58.200 -0.039 0.000 0.849 45 S CB 1.432 64.612 63.200 -0.034 0.000 1.068 45 S HN -0.133 nan 8.310 nan 0.000 0.453 46 P HA 0.165 nan 4.420 nan 0.000 0.223 46 P C 0.751 178.024 177.300 -0.044 0.000 1.151 46 P CA 0.513 63.592 63.100 -0.036 0.000 0.787 46 P CB 0.035 31.723 31.700 -0.020 0.000 0.788 47 L N -1.276 119.920 121.223 -0.045 0.000 2.728 47 L HA 0.232 4.571 4.340 -0.002 0.000 0.238 47 L C 0.826 177.657 176.870 -0.065 0.000 1.143 47 L CA -0.200 54.611 54.840 -0.048 0.000 0.937 47 L CB -0.794 41.245 42.059 -0.034 0.000 1.225 47 L HN -0.162 nan 8.230 nan 0.000 0.507 48 S N -0.291 115.360 115.700 -0.082 0.000 2.558 48 S HA 0.177 4.646 4.470 -0.002 0.000 0.288 48 S C 1.682 176.200 174.600 -0.136 0.000 1.318 48 S CA 0.349 58.489 58.200 -0.100 0.000 1.056 48 S CB 1.042 64.175 63.200 -0.112 0.000 0.853 48 S HN 0.371 nan 8.310 nan 0.000 0.505 49 A N 4.424 127.176 122.820 -0.113 0.000 1.969 49 A HA 0.369 4.688 4.320 -0.002 0.000 0.218 49 A C 1.170 178.659 177.584 -0.158 0.000 1.169 49 A CA 1.050 53.020 52.037 -0.112 0.000 0.635 49 A CB -0.863 18.093 19.000 -0.073 0.000 0.810 49 A HN 1.181 nan 8.150 nan 0.000 0.445 50 G N -2.765 105.922 108.800 -0.187 0.000 2.642 50 G HA2 0.535 4.494 3.960 -0.002 0.000 0.293 50 G HA3 0.535 4.494 3.960 -0.002 0.000 0.293 50 G C -1.497 173.278 174.900 -0.207 0.000 1.341 50 G CA -0.613 44.409 45.100 -0.130 0.000 0.916 50 G HN 0.067 nan 8.290 nan 0.000 0.474 51 Y N 0.760 121.077 120.300 0.027 0.000 2.331 51 Y HA 0.293 4.842 4.550 -0.002 0.000 0.338 51 Y C 0.059 176.014 175.900 0.091 0.000 0.976 51 Y CA -0.974 57.187 58.100 0.101 0.000 1.137 51 Y CB 1.390 39.995 38.460 0.240 0.000 1.172 51 Y HN 0.295 nan 8.280 nan 0.000 0.478 52 D N 4.049 124.560 120.400 0.186 0.000 2.458 52 D HA 0.126 4.765 4.640 -0.002 0.000 0.243 52 D C -0.397 175.997 176.300 0.157 0.000 1.146 52 D CA 0.437 54.519 54.000 0.138 0.000 0.877 52 D CB 0.869 41.729 40.800 0.099 0.000 1.176 52 D HN 0.444 nan 8.370 nan 0.000 0.461 53 L N 1.929 123.233 121.223 0.134 0.000 2.282 53 L HA 0.276 4.615 4.340 -0.002 0.000 0.288 53 L C 0.337 177.271 176.870 0.107 0.000 1.033 53 L CA -0.552 54.364 54.840 0.126 0.000 0.807 53 L CB 1.346 43.477 42.059 0.120 0.000 1.209 53 L HN 0.157 nan 8.230 nan 0.000 0.423 54 S N 1.086 116.846 115.700 0.101 0.000 2.525 54 S HA 0.287 4.756 4.470 -0.002 0.000 0.290 54 S C -0.085 174.572 174.600 0.095 0.000 1.152 54 S CA -0.529 57.729 58.200 0.097 0.000 1.072 54 S CB 1.841 65.099 63.200 0.096 0.000 1.027 54 S HN 0.627 nan 8.310 nan 0.000 0.500 55 S N 1.309 117.067 115.700 0.097 0.000 2.549 55 S HA 0.308 4.777 4.470 -0.002 0.000 0.283 55 S C 0.964 175.635 174.600 0.117 0.000 1.320 55 S CA -0.387 57.870 58.200 0.095 0.000 1.058 55 S CB 0.418 63.665 63.200 0.079 0.000 0.882 55 S HN 0.841 nan 8.310 nan 0.000 0.498 56 A N 4.102 126.973 122.820 0.086 0.000 2.275 56 A HA 0.442 4.761 4.320 -0.002 0.000 0.212 56 A C 0.532 178.154 177.584 0.063 0.000 1.201 56 A CA 0.346 52.418 52.037 0.059 0.000 0.843 56 A CB -0.455 18.557 19.000 0.019 0.000 0.873 56 A HN 1.235 nan 8.150 nan 0.000 0.492 57 V N -4.102 115.883 119.914 0.118 0.000 3.159 57 V HA 0.523 4.642 4.120 -0.002 0.000 0.308 57 V C -1.823 174.368 176.094 0.161 0.000 1.190 57 V CA -1.412 60.961 62.300 0.122 0.000 1.037 57 V CB 1.796 33.653 31.823 0.058 0.000 1.060 57 V HN 0.079 nan 8.190 nan 0.000 0.437 58 D N 2.004 122.499 120.400 0.158 0.000 2.264 58 D HA 0.695 5.334 4.640 -0.002 0.000 0.250 58 D C -0.031 176.273 176.300 0.006 0.000 1.113 58 D CA 0.374 54.408 54.000 0.056 0.000 0.871 58 D CB 1.858 42.687 40.800 0.047 0.000 1.167 58 D HN 0.809 nan 8.370 nan 0.000 0.447 59 S N 1.003 116.674 115.700 -0.049 0.000 2.873 59 S HA 0.665 5.134 4.470 -0.002 0.000 0.303 59 S C -1.806 172.724 174.600 -0.117 0.000 1.222 59 S CA -0.747 57.419 58.200 -0.056 0.000 0.923 59 S CB 1.366 64.548 63.200 -0.029 0.000 1.286 59 S HN 0.538 nan 8.310 nan 0.000 0.571 60 K N -0.002 120.339 120.400 -0.098 0.000 2.568 60 K HA 0.695 5.014 4.320 -0.002 0.000 0.273 60 K C -1.968 174.602 176.600 -0.051 0.000 0.951 60 K CA -0.954 55.256 56.287 -0.129 0.000 0.854 60 K CB 1.391 33.834 32.500 -0.094 0.000 1.424 60 K HN 0.305 nan 8.250 nan 0.000 0.427 61 V N 2.064 121.974 119.914 -0.006 0.000 2.328 61 V HA 0.366 4.485 4.120 -0.002 0.000 0.278 61 V C -2.300 173.827 176.094 0.056 0.000 1.021 61 V CA -2.038 60.305 62.300 0.070 0.000 0.838 61 V CB 0.738 32.670 31.823 0.180 0.000 0.999 61 V HN 0.718 nan 8.190 nan 0.000 0.447 62 P HA 0.161 nan 4.420 nan 0.000 0.269 62 P C 0.053 177.356 177.300 0.005 0.000 1.209 62 P CA -0.021 63.084 63.100 0.007 0.000 0.776 62 P CB 0.536 32.230 31.700 -0.009 0.000 0.876 63 A N 3.952 126.777 122.820 0.008 0.000 2.591 63 A HA -0.082 4.236 4.320 -0.002 0.000 0.244 63 A C 0.918 178.488 177.584 -0.024 0.000 1.031 63 A CA 0.295 52.333 52.037 0.001 0.000 0.767 63 A CB -0.687 18.315 19.000 0.003 0.000 0.942 63 A HN 0.639 nan 8.150 nan 0.000 0.514 64 R N -0.084 120.394 120.500 -0.038 0.000 3.953 64 R HA -0.209 4.130 4.340 -0.002 0.000 0.340 64 R C 0.552 176.785 176.300 -0.112 0.000 1.195 64 R CA 1.426 57.490 56.100 -0.059 0.000 0.929 64 R CB -2.365 27.915 30.300 -0.034 0.000 1.402 64 R HN 1.486 nan 8.270 nan 0.000 0.540 65 G N -0.179 108.550 108.800 -0.118 0.000 3.252 65 G HA2 0.715 4.674 3.960 -0.002 0.000 0.181 65 G HA3 0.715 4.674 3.960 -0.002 0.000 0.181 65 G C -0.650 174.158 174.900 -0.154 0.000 1.187 65 G CA 0.010 45.025 45.100 -0.142 0.000 0.886 65 G HN 0.152 nan 8.290 nan 0.000 0.615 66 K N -2.250 118.106 120.400 -0.073 0.000 2.579 66 K HA 0.777 5.096 4.320 -0.002 0.000 0.284 66 K C -1.446 175.194 176.600 0.067 0.000 0.990 66 K CA -0.801 55.506 56.287 0.035 0.000 0.880 66 K CB 1.935 34.444 32.500 0.015 0.000 1.488 66 K HN 1.330 nan 8.250 nan 0.000 0.425 67 A N 0.799 123.689 122.820 0.116 0.000 2.612 67 A HA 0.614 4.933 4.320 -0.002 0.000 0.293 67 A C -2.203 175.437 177.584 0.093 0.000 1.075 67 A CA -0.808 51.278 52.037 0.082 0.000 0.680 67 A CB 1.800 20.838 19.000 0.062 0.000 1.279 67 A HN 0.578 nan 8.150 nan 0.000 0.411 68 L N 2.615 123.879 121.223 0.068 0.000 2.295 68 L HA 0.597 4.936 4.340 -0.002 0.000 0.281 68 L C -1.132 175.770 176.870 0.054 0.000 1.018 68 L CA -0.455 54.422 54.840 0.062 0.000 0.841 68 L CB 0.774 42.866 42.059 0.055 0.000 1.218 68 L HN 0.521 nan 8.230 nan 0.000 0.424 69 I N 7.260 127.865 120.570 0.058 0.000 2.304 69 I HA 0.347 4.516 4.170 -0.002 0.000 0.291 69 I C -2.083 174.068 176.117 0.057 0.000 1.018 69 I CA -2.104 59.228 61.300 0.054 0.000 1.260 69 I CB 0.936 38.973 38.000 0.062 0.000 1.390 69 I HN 0.405 nan 8.210 nan 0.000 0.475 70 P HA 0.153 nan 4.420 nan 0.000 0.271 70 P C 0.634 177.968 177.300 0.056 0.000 1.216 70 P CA 0.084 63.215 63.100 0.052 0.000 0.776 70 P CB 0.991 32.715 31.700 0.039 0.000 0.881 71 T N 0.007 114.598 114.554 0.061 0.000 3.014 71 T HA 0.014 4.363 4.350 -0.002 0.000 0.250 71 T C -0.057 174.669 174.700 0.044 0.000 1.060 71 T CA 0.131 62.269 62.100 0.063 0.000 1.040 71 T CB -0.599 68.316 68.868 0.078 0.000 0.971 71 T HN 0.460 nan 8.240 nan 0.000 0.497 72 D N 0.878 121.300 120.400 0.036 0.000 2.837 72 D HA -0.121 4.517 4.640 -0.002 0.000 0.230 72 D C -0.640 175.668 176.300 0.014 0.000 1.152 72 D CA 0.604 54.614 54.000 0.017 0.000 0.736 72 D CB -1.487 39.312 40.800 -0.002 0.000 1.084 72 D HN 0.412 nan 8.370 nan 0.000 0.429 73 L N -0.455 120.786 121.223 0.030 0.000 2.342 73 L HA 0.565 4.904 4.340 -0.002 0.000 0.271 73 L C 0.501 177.390 176.870 0.032 0.000 1.008 73 L CA -0.655 54.199 54.840 0.023 0.000 0.818 73 L CB 2.152 44.233 42.059 0.036 0.000 1.296 73 L HN -0.215 nan 8.230 nan 0.000 0.427 74 S N 2.395 118.098 115.700 0.004 0.000 2.532 74 S HA 0.794 5.263 4.470 -0.002 0.000 0.301 74 S C -0.612 173.998 174.600 0.016 0.000 1.083 74 S CA -0.556 57.640 58.200 -0.006 0.000 1.025 74 S CB 1.927 65.091 63.200 -0.059 0.000 1.056 74 S HN 0.521 nan 8.310 nan 0.000 0.494 75 I N -0.996 119.611 120.570 0.061 0.000 3.174 75 I HA 1.010 5.179 4.170 -0.002 0.000 0.313 75 I C -1.263 174.946 176.117 0.154 0.000 1.155 75 I CA -1.389 59.990 61.300 0.132 0.000 0.977 75 I CB 2.029 40.203 38.000 0.290 0.000 1.248 75 I HN 0.645 nan 8.210 nan 0.000 0.453 76 A N 3.012 125.975 122.820 0.238 0.000 2.408 76 A HA 0.767 5.085 4.320 -0.002 0.000 0.295 76 A C -0.848 176.967 177.584 0.384 0.000 1.040 76 A CA -0.413 51.797 52.037 0.289 0.000 0.707 76 A CB 1.470 20.639 19.000 0.282 0.000 1.235 76 A HN 1.332 nan 8.150 nan 0.000 0.418 77 V N -0.519 119.502 119.914 0.177 0.000 3.074 77 V HA 0.890 5.009 4.120 -0.002 0.000 0.314 77 V C -3.083 172.804 176.094 -0.346 0.000 1.117 77 V CA -2.787 59.418 62.300 -0.159 0.000 1.014 77 V CB 1.561 33.260 31.823 -0.207 0.000 1.057 77 V HN 0.606 nan 8.190 nan 0.000 0.438 78 P HA 0.232 nan 4.420 nan 0.000 0.274 78 P C -0.421 176.785 177.300 -0.156 0.000 1.231 78 P CA -0.174 62.588 63.100 -0.563 0.000 0.790 78 P CB 0.365 31.689 31.700 -0.628 0.000 0.951 79 E N 1.212 121.399 120.200 -0.021 0.000 2.481 79 E HA 0.146 4.494 4.350 -0.002 0.000 0.263 79 E C 0.925 177.520 176.600 -0.009 0.000 0.992 79 E CA 0.892 57.302 56.400 0.016 0.000 0.938 79 E CB -0.525 29.204 29.700 0.049 0.000 0.933 79 E HN 0.762 nan 8.360 nan 0.000 0.453 80 G N 2.800 111.604 108.800 0.007 0.000 2.176 80 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.253 80 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.253 80 G C 0.191 175.094 174.900 0.004 0.000 0.979 80 G CA 0.545 45.648 45.100 0.006 0.000 0.641 80 G HN 0.923 nan 8.290 nan 0.000 0.530 81 T N -2.025 112.527 114.554 -0.002 0.000 2.887 81 T HA 0.804 5.153 4.350 -0.002 0.000 0.292 81 T C -0.558 174.203 174.700 0.102 0.000 1.087 81 T CA -0.195 61.903 62.100 -0.003 0.000 1.009 81 T CB 2.701 71.496 68.868 -0.121 0.000 1.203 81 T HN 1.624 nan 8.240 nan 0.000 0.518 82 Y N -0.769 119.486 120.300 -0.076 0.000 2.609 82 Y HA 0.857 5.405 4.550 -0.003 0.000 0.342 82 Y C -0.788 175.056 175.900 -0.094 0.000 1.058 82 Y CA -1.950 56.109 58.100 -0.068 0.000 1.055 82 Y CB 1.028 39.460 38.460 -0.046 0.000 1.292 82 Y HN 0.971 nan 8.280 nan 0.000 0.476 83 A N 3.007 125.754 122.820 -0.123 0.000 2.276 83 A HA 0.609 4.928 4.320 -0.002 0.000 0.300 83 A C -0.409 177.063 177.584 -0.187 0.000 1.235 83 A CA -0.821 51.069 52.037 -0.245 0.000 0.867 83 A CB 0.223 19.135 19.000 -0.147 0.000 1.137 83 A HN 0.795 nan 8.150 nan 0.000 0.527 84 R N 3.653 123.949 120.500 -0.339 0.000 2.229 84 R HA 0.460 4.798 4.340 -0.002 0.000 0.332 84 R C -0.878 175.386 176.300 -0.062 0.000 0.989 84 R CA -0.513 55.509 56.100 -0.130 0.000 0.842 84 R CB 0.433 30.624 30.300 -0.182 0.000 1.119 84 R HN 0.731 nan 8.270 nan 0.000 0.456 85 I N 4.547 125.115 120.570 -0.003 0.000 2.421 85 I HA 0.165 4.334 4.170 -0.002 0.000 0.291 85 I C 0.289 176.405 176.117 -0.001 0.000 1.089 85 I CA 0.023 61.326 61.300 0.005 0.000 1.354 85 I CB 0.921 38.929 38.000 0.014 0.000 1.413 85 I HN 0.635 nan 8.210 nan 0.000 0.513 86 A N 9.640 132.461 122.820 0.001 0.000 2.356 86 A HA 0.853 5.171 4.320 -0.002 0.000 0.323 86 A C -2.590 174.999 177.584 0.009 0.000 1.119 86 A CA -1.694 50.342 52.037 -0.001 0.000 0.790 86 A CB 1.300 20.294 19.000 -0.010 0.000 1.273 86 A HN 0.406 nan 8.150 nan 0.000 0.452 87 P HA 0.254 nan 4.420 nan 0.000 0.275 87 P C -0.783 176.530 177.300 0.022 0.000 1.228 87 P CA -0.163 62.946 63.100 0.015 0.000 0.786 87 P CB 0.554 32.264 31.700 0.016 0.000 0.927 88 R N 1.209 121.727 120.500 0.029 0.000 2.490 88 R HA 0.233 4.572 4.340 -0.002 0.000 0.280 88 R C 1.422 177.744 176.300 0.038 0.000 1.077 88 R CA -0.379 55.742 56.100 0.035 0.000 1.065 88 R CB 0.056 30.383 30.300 0.046 0.000 1.003 88 R HN 0.451 nan 8.270 nan 0.000 0.470 89 S N 1.660 117.385 115.700 0.042 0.000 2.371 89 S HA -0.105 4.364 4.470 -0.002 0.000 0.224 89 S C 1.982 176.633 174.600 0.085 0.000 1.029 89 S CA 1.344 59.578 58.200 0.057 0.000 0.978 89 S CB -0.207 63.018 63.200 0.041 0.000 0.833 89 S HN 0.909 nan 8.310 nan 0.000 0.466 90 G N 2.194 111.041 108.800 0.078 0.000 2.446 90 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.217 90 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.217 90 G C 1.318 176.278 174.900 0.099 0.000 1.168 90 G CA 0.717 45.878 45.100 0.102 0.000 0.771 90 G HN 0.437 nan 8.290 nan 0.000 0.551 91 L N 0.677 121.938 121.223 0.063 0.000 2.083 91 L HA -0.063 4.276 4.340 -0.002 0.000 0.209 91 L C 3.404 180.249 176.870 -0.042 0.000 1.083 91 L CA 0.958 55.798 54.840 0.001 0.000 0.752 91 L CB -0.540 41.452 42.059 -0.112 0.000 0.899 91 L HN 0.314 nan 8.230 nan 0.000 0.433 92 A N -0.484 122.340 122.820 0.008 0.000 1.877 92 A HA -0.265 4.054 4.320 -0.002 0.000 0.216 92 A C 2.027 179.615 177.584 0.006 0.000 1.186 92 A CA 1.644 53.691 52.037 0.018 0.000 0.620 92 A CB -0.950 18.086 19.000 0.059 0.000 0.822 92 A HN 0.586 nan 8.150 nan 0.000 0.443 93 W N 0.575 121.848 121.300 -0.044 0.000 2.409 93 W HA -0.076 4.582 4.660 -0.003 0.000 0.299 93 W C 2.309 178.767 176.519 -0.102 0.000 1.203 93 W CA 1.958 59.270 57.345 -0.055 0.000 1.298 93 W CB 0.067 29.499 29.460 -0.047 0.000 1.127 93 W HN 0.302 nan 8.180 nan 0.000 0.528 94 K N -1.665 118.649 120.400 -0.143 0.000 2.167 94 K HA -0.120 4.199 4.320 -0.002 0.000 0.203 94 K C 1.347 177.514 176.600 -0.722 0.000 1.052 94 K CA 1.598 57.636 56.287 -0.416 0.000 0.956 94 K CB -0.329 32.019 32.500 -0.255 0.000 0.735 94 K HN 0.176 nan 8.250 nan 0.000 0.451 95 H N -0.890 118.009 119.070 -0.285 0.000 3.058 95 H HA 0.237 4.792 4.556 -0.002 0.000 0.266 95 H C -0.305 174.873 175.328 -0.251 0.000 1.135 95 H CA 0.484 56.355 56.048 -0.295 0.000 1.174 95 H CB 1.129 30.573 29.762 -0.529 0.000 1.581 95 H HN 0.105 nan 8.280 nan 0.000 0.553 96 S N 1.044 116.649 115.700 -0.158 0.000 3.698 96 S HA -0.140 4.328 4.470 -0.002 0.000 0.338 96 S C 0.340 174.944 174.600 0.007 0.000 1.089 96 S CA 0.219 58.377 58.200 -0.070 0.000 0.991 96 S CB -1.544 61.627 63.200 -0.049 0.000 0.909 96 S HN 0.297 nan 8.310 nan 0.000 0.485 97 I N 1.835 122.370 120.570 -0.058 0.000 2.365 97 I HA 0.513 4.682 4.170 -0.002 0.000 0.291 97 I C 0.445 176.575 176.117 0.021 0.000 1.004 97 I CA 0.080 61.341 61.300 -0.066 0.000 1.311 97 I CB 1.464 39.317 38.000 -0.246 0.000 1.401 97 I HN 0.201 nan 8.210 nan 0.000 0.491 98 D N 4.395 124.834 120.400 0.064 0.000 2.523 98 D HA 0.410 5.049 4.640 -0.002 0.000 0.236 98 D C -1.144 175.150 176.300 -0.010 0.000 1.094 98 D CA -0.349 53.696 54.000 0.075 0.000 0.942 98 D CB 2.468 43.394 40.800 0.210 0.000 1.447 98 D HN 0.081 nan 8.370 nan 0.000 0.479 99 V N 2.574 122.456 119.914 -0.053 0.000 2.385 99 V HA 0.391 4.509 4.120 -0.002 0.000 0.269 99 V C 1.638 177.547 176.094 -0.308 0.000 1.043 99 V CA 0.263 62.484 62.300 -0.132 0.000 0.906 99 V CB 1.003 32.783 31.823 -0.073 0.000 0.995 99 V HN 0.793 nan 8.190 nan 0.000 0.467 100 G N 3.493 111.906 108.800 -0.646 0.000 2.422 100 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.218 100 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.218 100 G C 1.064 175.626 174.900 -0.563 0.000 1.146 100 G CA 1.422 45.787 45.100 -1.225 0.000 0.769 100 G HN 0.860 nan 8.290 nan 0.000 0.547 101 A N -2.114 120.514 122.820 -0.320 0.000 1.803 101 A HA 0.527 4.846 4.320 -0.002 0.000 0.202 101 A C 2.124 179.655 177.584 -0.089 0.000 1.802 101 A CA 1.208 53.147 52.037 -0.163 0.000 1.096 101 A CB -0.612 18.316 19.000 -0.120 0.000 1.046 101 A HN 1.665 nan 8.150 nan 0.000 0.568 102 G N -0.948 107.811 108.800 -0.069 0.000 2.220 102 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.269 102 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.269 102 G C 0.316 175.242 174.900 0.042 0.000 0.977 102 G CA 0.472 45.562 45.100 -0.017 0.000 0.634 102 G HN 1.212 nan 8.290 nan 0.000 0.539 103 V N 1.985 121.916 119.914 0.029 0.000 2.405 103 V HA 0.455 4.573 4.120 -0.002 0.000 0.264 103 V C 0.684 176.800 176.094 0.036 0.000 1.048 103 V CA 0.056 62.406 62.300 0.083 0.000 0.966 103 V CB 0.945 32.720 31.823 -0.079 0.000 1.015 103 V HN 0.324 nan 8.190 nan 0.000 0.477 104 I N 4.596 125.246 120.570 0.134 0.000 2.330 104 I HA 0.345 4.514 4.170 -0.002 0.000 0.289 104 I C -0.006 176.198 176.117 0.146 0.000 1.001 104 I CA -0.632 60.707 61.300 0.064 0.000 1.193 104 I CB 1.303 39.352 38.000 0.082 0.000 1.345 104 I HN 0.451 nan 8.210 nan 0.000 0.461 105 D N 4.699 125.159 120.400 0.100 0.000 2.399 105 D HA 0.081 4.720 4.640 -0.002 0.000 0.241 105 D C 1.074 177.470 176.300 0.159 0.000 1.133 105 D CA 0.040 54.112 54.000 0.121 0.000 0.890 105 D CB 1.533 42.389 40.800 0.092 0.000 1.201 105 D HN 0.662 nan 8.370 nan 0.000 0.432 106 A N 2.168 125.064 122.820 0.126 0.000 2.131 106 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 106 A C 1.586 179.247 177.584 0.128 0.000 1.158 106 A CA 1.203 53.304 52.037 0.105 0.000 0.665 106 A CB -0.060 18.979 19.000 0.065 0.000 0.795 106 A HN 0.397 nan 8.150 nan 0.000 0.460 107 D N -2.380 118.100 120.400 0.133 0.000 2.289 107 D HA 0.027 4.666 4.640 -0.002 0.000 0.207 107 D C 0.131 176.518 176.300 0.146 0.000 0.966 107 D CA 0.407 54.481 54.000 0.124 0.000 0.868 107 D CB -0.090 40.777 40.800 0.111 0.000 0.943 107 D HN 0.488 nan 8.370 nan 0.000 0.514 108 Y N 1.437 121.769 120.300 0.054 0.000 2.365 108 Y HA 0.210 4.759 4.550 -0.002 0.000 0.340 108 Y C 0.789 176.721 175.900 0.052 0.000 1.016 108 Y CA -0.155 57.974 58.100 0.047 0.000 1.196 108 Y CB 0.546 39.034 38.460 0.045 0.000 1.167 108 Y HN -0.302 nan 8.280 nan 0.000 0.509 109 R N 3.999 124.161 120.500 -0.564 0.000 2.437 109 R HA 0.230 4.569 4.340 -0.002 0.000 0.257 109 R C 0.712 176.656 176.300 -0.594 0.000 0.927 109 R CA 0.332 56.174 56.100 -0.429 0.000 1.078 109 R CB 0.359 30.544 30.300 -0.191 0.000 1.161 109 R HN 0.864 nan 8.270 nan 0.000 0.529 110 G N 2.784 110.854 108.800 -1.217 0.000 2.683 110 G HA2 0.189 4.148 3.960 -0.002 0.000 0.260 110 G HA3 0.189 4.148 3.960 -0.002 0.000 0.260 110 G C -2.318 172.415 174.900 -0.278 0.000 1.238 110 G CA -0.730 43.964 45.100 -0.676 0.000 0.934 110 G HN -0.066 nan 8.290 nan 0.000 0.534 111 P HA 0.142 nan 4.420 nan 0.000 0.268 111 P C -0.352 177.087 177.300 0.232 0.000 1.205 111 P CA -0.203 62.953 63.100 0.092 0.000 0.771 111 P CB 1.108 32.852 31.700 0.073 0.000 0.858 112 V N 3.673 123.699 119.914 0.186 0.000 2.368 112 V HA 0.483 4.602 4.120 -0.002 0.000 0.266 112 V C 1.076 177.245 176.094 0.125 0.000 1.045 112 V CA 0.100 62.520 62.300 0.200 0.000 0.899 112 V CB 0.633 32.566 31.823 0.183 0.000 1.006 112 V HN 0.770 nan 8.190 nan 0.000 0.470 113 G N 3.584 112.446 108.800 0.103 0.000 2.432 113 G HA2 0.614 4.572 3.960 -0.002 0.000 0.331 113 G HA3 0.614 4.572 3.960 -0.002 0.000 0.331 113 G C -1.083 173.849 174.900 0.053 0.000 1.170 113 G CA -0.545 44.598 45.100 0.072 0.000 0.943 113 G HN 0.483 nan 8.290 nan 0.000 0.483 114 V N 2.338 122.284 119.914 0.053 0.000 2.347 114 V HA 0.290 4.409 4.120 -0.002 0.000 0.280 114 V C 0.091 176.208 176.094 0.038 0.000 1.021 114 V CA -0.493 61.832 62.300 0.043 0.000 0.847 114 V CB 1.185 33.043 31.823 0.058 0.000 0.990 114 V HN 0.573 nan 8.190 nan 0.000 0.444 115 I N 6.608 127.182 120.570 0.008 0.000 2.308 115 I HA 0.284 4.453 4.170 -0.002 0.000 0.293 115 I C -0.259 175.849 176.117 -0.015 0.000 1.078 115 I CA 0.157 61.462 61.300 0.009 0.000 1.292 115 I CB 0.382 38.361 38.000 -0.034 0.000 1.423 115 I HN 0.356 nan 8.210 nan 0.000 0.493 116 L N 6.431 127.704 121.223 0.083 0.000 2.317 116 L HA 0.521 4.860 4.340 -0.002 0.000 0.281 116 L C -0.686 176.355 176.870 0.286 0.000 1.024 116 L CA -0.623 54.281 54.840 0.106 0.000 0.810 116 L CB 1.320 43.458 42.059 0.131 0.000 1.240 116 L HN 0.333 nan 8.230 nan 0.000 0.427 117 F N 1.715 121.613 119.950 -0.086 0.000 2.443 117 F HA 0.346 4.871 4.527 -0.003 0.000 0.335 117 F C 0.411 176.000 175.800 -0.351 0.000 1.104 117 F CA -1.358 56.509 58.000 -0.221 0.000 1.013 117 F CB 1.488 40.319 39.000 -0.281 0.000 1.136 117 F HN 0.384 nan 8.300 nan 0.000 0.470 118 N N 2.754 121.349 118.700 -0.174 0.000 2.501 118 N HA 0.095 4.834 4.740 -0.002 0.000 0.245 118 N C -0.283 175.075 175.510 -0.254 0.000 0.974 118 N CA -0.170 52.781 53.050 -0.165 0.000 0.941 118 N CB 0.179 38.648 38.487 -0.030 0.000 1.122 118 N HN 0.454 nan 8.380 nan 0.000 0.507 119 H N 0.940 120.027 119.070 0.029 0.000 2.640 119 H HA 0.199 4.755 4.556 -0.001 0.000 0.312 119 H C 0.100 175.412 175.328 -0.027 0.000 1.110 119 H CA -0.116 55.934 56.048 0.003 0.000 1.098 119 H CB -0.150 29.620 29.762 0.013 0.000 1.485 119 H HN 0.561 nan 8.280 nan 0.000 0.526 120 S N -0.757 114.966 115.700 0.038 0.000 2.697 120 S HA 0.241 4.710 4.470 -0.002 0.000 0.289 120 S C 0.064 174.666 174.600 0.004 0.000 1.149 120 S CA -0.927 57.275 58.200 0.005 0.000 0.850 120 S CB 2.391 65.577 63.200 -0.023 0.000 1.151 120 S HN 0.032 nan 8.310 nan 0.000 0.491 121 D N 1.004 121.403 120.400 -0.003 0.000 2.395 121 D HA 0.473 5.112 4.640 -0.002 0.000 0.226 121 D C 0.092 176.397 176.300 0.008 0.000 1.146 121 D CA 0.320 54.321 54.000 0.000 0.000 0.830 121 D CB 0.557 41.355 40.800 -0.004 0.000 0.958 121 D HN 0.700 nan 8.370 nan 0.000 0.501 122 A N 0.578 123.410 122.820 0.021 0.000 2.449 122 A HA 0.385 4.703 4.320 -0.002 0.000 0.302 122 A C -0.676 176.949 177.584 0.068 0.000 1.048 122 A CA -0.807 51.253 52.037 0.039 0.000 0.708 122 A CB 1.729 20.756 19.000 0.045 0.000 1.274 122 A HN -0.201 nan 8.150 nan 0.000 0.410 123 D N 0.706 121.142 120.400 0.060 0.000 2.423 123 D HA 0.299 4.938 4.640 -0.002 0.000 0.238 123 D C -0.716 175.664 176.300 0.134 0.000 1.142 123 D CA 0.966 55.006 54.000 0.067 0.000 0.884 123 D CB 0.403 41.216 40.800 0.022 0.000 1.199 123 D HN 0.328 nan 8.370 nan 0.000 0.438 124 F N 1.771 121.693 119.950 -0.046 0.000 2.388 124 F HA 0.288 4.815 4.527 -0.001 0.000 0.358 124 F C -0.220 175.508 175.800 -0.120 0.000 1.122 124 F CA -1.028 56.901 58.000 -0.119 0.000 1.056 124 F CB 0.756 39.656 39.000 -0.167 0.000 1.155 124 F HN 0.065 nan 8.300 nan 0.000 0.461 125 E N 4.527 124.362 120.200 -0.609 0.000 2.313 125 E HA 0.449 4.798 4.350 -0.002 0.000 0.276 125 E C -0.850 175.198 176.600 -0.920 0.000 1.031 125 E CA -0.492 55.573 56.400 -0.559 0.000 0.857 125 E CB 1.593 31.119 29.700 -0.290 0.000 1.040 125 E HN 0.484 nan 8.360 nan 0.000 0.408 126 V N 1.549 121.099 119.914 -0.607 0.000 2.495 126 V HA 0.526 4.645 4.120 -0.002 0.000 0.298 126 V C -0.995 174.956 176.094 -0.239 0.000 1.031 126 V CA -0.681 61.338 62.300 -0.468 0.000 0.871 126 V CB 1.302 32.905 31.823 -0.367 0.000 0.988 126 V HN 0.560 nan 8.190 nan 0.000 0.432 127 K N 5.480 125.761 120.400 -0.199 0.000 2.156 127 K HA 0.598 4.917 4.320 -0.002 0.000 0.250 127 K C -0.477 176.054 176.600 -0.115 0.000 0.955 127 K CA -0.571 55.601 56.287 -0.191 0.000 0.855 127 K CB 1.672 34.014 32.500 -0.263 0.000 1.101 127 K HN 0.781 nan 8.250 nan 0.000 0.434 128 F N -0.033 119.896 119.950 -0.035 0.000 2.563 128 F HA 0.303 4.829 4.527 -0.002 0.000 0.363 128 F C 1.135 176.931 175.800 -0.006 0.000 1.123 128 F CA 0.223 58.213 58.000 -0.018 0.000 1.307 128 F CB -0.088 38.905 39.000 -0.013 0.000 1.115 128 F HN 0.773 nan 8.300 nan 0.000 0.592 129 G N 1.918 110.877 108.800 0.265 0.000 2.253 129 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.251 129 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.251 129 G C -0.330 174.619 174.900 0.081 0.000 0.998 129 G CA 0.099 45.298 45.100 0.165 0.000 0.621 129 G HN 1.179 nan 8.290 nan 0.000 0.524 130 D N 0.210 120.637 120.400 0.045 0.000 2.341 130 D HA 0.525 5.164 4.640 -0.002 0.000 0.245 130 D C 0.556 176.906 176.300 0.083 0.000 1.106 130 D CA -0.555 53.475 54.000 0.050 0.000 0.905 130 D CB 0.481 41.298 40.800 0.028 0.000 1.202 130 D HN 0.430 nan 8.370 nan 0.000 0.426 131 R N 1.050 121.607 120.500 0.095 0.000 2.347 131 R HA 0.300 4.639 4.340 -0.002 0.000 0.304 131 R C 0.487 176.864 176.300 0.128 0.000 1.072 131 R CA -0.197 55.965 56.100 0.103 0.000 0.980 131 R CB 0.587 30.942 30.300 0.092 0.000 0.986 131 R HN 0.674 nan 8.270 nan 0.000 0.448 132 I N -1.661 118.984 120.570 0.124 0.000 4.403 132 I HA 0.463 4.632 4.170 -0.002 0.000 0.331 132 I C 0.339 176.521 176.117 0.109 0.000 1.327 132 I CA -0.240 61.150 61.300 0.149 0.000 1.175 132 I CB 0.802 38.893 38.000 0.151 0.000 1.165 132 I HN 0.467 nan 8.210 nan 0.000 0.413 133 A N 1.621 124.495 122.820 0.090 0.000 2.493 133 A HA 0.732 5.051 4.320 -0.002 0.000 0.300 133 A C -1.740 175.889 177.584 0.074 0.000 1.152 133 A CA -0.632 51.446 52.037 0.069 0.000 0.643 133 A CB 1.114 20.150 19.000 0.060 0.000 1.316 133 A HN 0.335 nan 8.150 nan 0.000 0.469 134 Q N -0.108 119.729 119.800 0.061 0.000 2.397 134 Q HA 0.776 5.115 4.340 -0.002 0.000 0.275 134 Q C -1.580 174.459 176.000 0.066 0.000 1.090 134 Q CA -0.706 55.141 55.803 0.074 0.000 0.809 134 Q CB 2.302 31.068 28.738 0.046 0.000 1.362 134 Q HN 0.831 nan 8.270 nan 0.000 0.431 135 L N 2.917 124.205 121.223 0.109 0.000 2.307 135 L HA 0.626 4.965 4.340 -0.002 0.000 0.284 135 L C -1.485 175.415 176.870 0.050 0.000 1.023 135 L CA -0.793 54.080 54.840 0.054 0.000 0.810 135 L CB 1.027 43.119 42.059 0.054 0.000 1.231 135 L HN 0.697 nan 8.230 nan 0.000 0.423 136 I N 6.055 126.582 120.570 -0.072 0.000 2.436 136 I HA 0.322 4.490 4.170 -0.002 0.000 0.289 136 I C -0.497 175.474 176.117 -0.242 0.000 1.010 136 I CA -0.494 60.744 61.300 -0.104 0.000 1.098 136 I CB 1.984 39.915 38.000 -0.116 0.000 1.266 136 I HN 0.503 nan 8.210 nan 0.000 0.434 137 I N 6.176 126.618 120.570 -0.214 0.000 2.260 137 I HA 0.173 4.342 4.170 -0.002 0.000 0.297 137 I C 0.293 176.249 176.117 -0.268 0.000 1.143 137 I CA -0.161 60.957 61.300 -0.303 0.000 1.271 137 I CB -0.161 37.656 38.000 -0.306 0.000 1.461 137 I HN 0.518 nan 8.210 nan 0.000 0.530 138 E N 6.403 126.360 120.200 -0.404 0.000 2.283 138 E HA 0.289 4.637 4.350 -0.002 0.000 0.278 138 E C -0.446 176.066 176.600 -0.147 0.000 1.027 138 E CA -0.723 55.501 56.400 -0.294 0.000 0.843 138 E CB 1.554 30.986 29.700 -0.446 0.000 1.062 138 E HN 0.419 nan 8.360 nan 0.000 0.401 139 K N 3.156 123.518 120.400 -0.063 0.000 2.249 139 K HA 0.364 4.683 4.320 -0.002 0.000 0.280 139 K C 0.219 176.845 176.600 0.043 0.000 1.033 139 K CA -0.048 56.231 56.287 -0.013 0.000 0.946 139 K CB 0.552 33.041 32.500 -0.018 0.000 1.005 139 K HN 0.452 nan 8.250 nan 0.000 0.469 140 I N -1.891 118.715 120.570 0.060 0.000 3.343 140 I HA 0.608 4.776 4.170 -0.002 0.000 0.315 140 I C -1.022 175.116 176.117 0.035 0.000 1.153 140 I CA -1.287 60.056 61.300 0.071 0.000 0.952 140 I CB 1.808 39.877 38.000 0.116 0.000 1.287 140 I HN 0.178 nan 8.210 nan 0.000 0.472 141 V N 0.373 120.301 119.914 0.024 0.000 2.823 141 V HA 0.534 4.652 4.120 -0.002 0.000 0.312 141 V C -0.345 175.752 176.094 0.005 0.000 1.072 141 V CA -0.114 62.194 62.300 0.013 0.000 0.937 141 V CB 2.227 34.055 31.823 0.009 0.000 1.013 141 V HN 0.904 nan 8.190 nan 0.000 0.430 142 T N 4.632 119.188 114.554 0.004 0.000 3.866 142 T HA 0.318 4.667 4.350 -0.002 0.000 0.241 142 T C -2.006 172.694 174.700 -0.000 0.000 1.017 142 T CA -0.487 61.613 62.100 -0.001 0.000 1.300 142 T CB 0.069 68.939 68.868 0.003 0.000 0.968 142 T HN 0.677 nan 8.240 nan 0.000 0.595 143 P HA 0.430 nan 4.420 nan 0.000 0.275 143 P C -0.595 176.704 177.300 -0.002 0.000 1.266 143 P CA -0.432 62.667 63.100 -0.000 0.000 0.793 143 P CB 0.850 32.549 31.700 -0.001 0.000 1.074 144 D N -0.303 120.097 120.400 -0.001 0.000 2.362 144 D HA 0.021 4.660 4.640 -0.002 0.000 0.242 144 D C 1.365 177.663 176.300 -0.003 0.000 1.132 144 D CA -0.374 53.625 54.000 -0.001 0.000 0.907 144 D CB 1.253 42.053 40.800 0.000 0.000 1.195 144 D HN -0.038 nan 8.370 nan 0.000 0.429 145 V N 0.830 120.742 119.914 -0.004 0.000 2.809 145 V HA -0.153 3.966 4.120 -0.002 0.000 0.256 145 V C 0.697 176.788 176.094 -0.004 0.000 1.080 145 V CA 0.339 62.636 62.300 -0.006 0.000 1.102 145 V CB -0.378 31.441 31.823 -0.007 0.000 0.705 145 V HN 0.499 nan 8.190 nan 0.000 0.475 146 V N 1.560 121.473 119.914 -0.003 0.000 5.580 146 V HA -0.264 3.855 4.120 -0.002 0.000 0.301 146 V C 0.590 176.682 176.094 -0.003 0.000 0.703 146 V CA 0.906 63.205 62.300 -0.002 0.000 1.110 146 V CB -1.377 30.445 31.823 -0.002 0.000 1.297 146 V HN 0.789 nan 8.190 nan 0.000 0.440 147 E N 3.435 123.633 120.200 -0.002 0.000 2.414 147 E HA 0.418 4.767 4.350 -0.002 0.000 0.263 147 E C 0.179 176.778 176.600 -0.002 0.000 1.000 147 E CA 0.113 56.511 56.400 -0.002 0.000 0.914 147 E CB 1.247 30.946 29.700 -0.002 0.000 0.948 147 E HN 0.897 nan 8.360 nan 0.000 0.444 148 V N 0.865 120.778 119.914 -0.002 0.000 3.158 148 V HA 0.433 4.552 4.120 -0.002 0.000 0.311 148 V C -0.900 175.193 176.094 -0.001 0.000 1.181 148 V CA -0.908 61.391 62.300 -0.002 0.000 1.054 148 V CB 2.206 34.028 31.823 -0.002 0.000 1.085 148 V HN 0.648 nan 8.190 nan 0.000 0.446 149 D N 1.793 122.192 120.400 -0.001 0.000 2.772 149 D HA 0.563 5.202 4.640 -0.002 0.000 0.273 149 D C -0.664 175.635 176.300 -0.001 0.000 1.233 149 D CA 0.344 54.343 54.000 -0.001 0.000 0.984 149 D CB 0.795 41.594 40.800 -0.001 0.000 1.000 149 D HN 0.763 nan 8.370 nan 0.000 0.514 150 D N 0.000 120.399 120.400 -0.001 0.000 6.856 150 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 150 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 150 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 150 D HN 0.000 nan 8.370 nan 0.000 0.683