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 2qf0_1_B DATA FIRST_RESID 38 DATA SEQUENCE DSTDETPASY NLAVRRAAPA VVNVYNRGLN TNXXNQLEIR TLGSGVIXDQ DATA SEQUENCE RGYIITNKHV INDADQIIVA LQDGRVFEAL LVGSDSLTDL AVLKINATGG DATA SEQUENCE LPTIPINARR VPHIGDVVLA IGNPYNLGQT ITQGIISATG RIGLNPTGRQ DATA SEQUENCE NFLQTDASIN HGNSGGALVN SLGELXGINT LSFDKSXXGE TPEGIGFAIP DATA SEQUENCE FQLATKIXDK LIRDG 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.297 176.300 -0.004 0.000 2.045 38 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 38 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 39 S N 1.323 117.020 115.700 -0.005 0.000 2.539 39 S HA 0.046 4.516 4.470 -0.000 0.000 0.221 39 S C 1.842 176.438 174.600 -0.007 0.000 0.987 39 S CA 0.477 58.673 58.200 -0.006 0.000 0.929 39 S CB 0.540 63.736 63.200 -0.007 0.000 0.832 39 S HN 0.421 nan 8.310 nan 0.000 0.492 40 T N 2.428 116.978 114.554 -0.006 0.000 2.736 40 T HA -0.231 4.119 4.350 -0.000 0.000 0.265 40 T C 1.030 175.726 174.700 -0.007 0.000 1.031 40 T CA 2.301 64.397 62.100 -0.006 0.000 1.155 40 T CB -0.634 68.231 68.868 -0.005 0.000 0.849 40 T HN 0.502 nan 8.240 nan 0.000 0.471 41 D N 0.100 120.496 120.400 -0.007 0.000 2.379 41 D HA 0.128 4.768 4.640 -0.000 0.000 0.208 41 D C 0.694 176.988 176.300 -0.010 0.000 1.065 41 D CA 0.072 54.068 54.000 -0.008 0.000 0.848 41 D CB 0.239 41.035 40.800 -0.006 0.000 0.949 41 D HN 0.642 nan 8.370 nan 0.000 0.509 42 E N 0.599 120.792 120.200 -0.010 0.000 2.371 42 E HA 0.223 4.573 4.350 -0.000 0.000 0.257 42 E C -0.186 176.404 176.600 -0.017 0.000 1.134 42 E CA 0.228 56.620 56.400 -0.013 0.000 0.919 42 E CB 0.864 30.557 29.700 -0.013 0.000 1.025 42 E HN -0.202 nan 8.360 nan 0.000 0.438 43 T N 2.639 117.180 114.554 -0.021 0.000 2.779 43 T HA 0.338 4.688 4.350 -0.000 0.000 0.280 43 T C -2.213 172.466 174.700 -0.036 0.000 0.987 43 T CA -1.399 60.684 62.100 -0.027 0.000 0.966 43 T CB 1.092 69.942 68.868 -0.030 0.000 0.933 43 T HN 0.251 nan 8.240 nan 0.000 0.442 44 P HA 0.424 nan 4.420 nan 0.000 0.271 44 P C -0.617 176.639 177.300 -0.073 0.000 1.216 44 P CA -0.523 62.550 63.100 -0.045 0.000 0.771 44 P CB 0.343 32.022 31.700 -0.036 0.000 0.864 45 A N 2.221 124.989 122.820 -0.087 0.000 2.511 45 A HA 0.446 4.766 4.320 -0.000 0.000 0.242 45 A C 0.463 177.921 177.584 -0.209 0.000 1.069 45 A CA 0.506 52.454 52.037 -0.149 0.000 0.763 45 A CB -0.251 18.669 19.000 -0.133 0.000 1.001 45 A HN 0.513 nan 8.150 nan 0.000 0.498 46 S N 0.833 116.333 115.700 -0.334 0.000 2.552 46 S HA 0.555 5.025 4.470 -0.000 0.000 0.272 46 S C -0.935 173.358 174.600 -0.511 0.000 1.150 46 S CA -0.495 57.502 58.200 -0.338 0.000 0.849 46 S CB 0.602 63.717 63.200 -0.143 0.000 1.113 46 S HN 0.553 nan 8.310 nan 0.000 0.458 47 Y N 2.512 122.813 120.300 0.001 0.000 2.636 47 Y HA 0.379 4.929 4.550 -0.000 0.000 0.260 47 Y C 2.033 177.932 175.900 -0.001 0.000 1.177 47 Y CA -0.353 57.747 58.100 -0.000 0.000 1.209 47 Y CB 0.150 38.610 38.460 -0.000 0.000 1.166 47 Y HN 0.741 nan 8.280 nan 0.000 0.531 48 N N 0.824 119.557 118.700 0.055 0.000 2.272 48 N HA -0.192 4.548 4.740 -0.000 0.000 0.185 48 N C 1.871 177.406 175.510 0.041 0.000 1.014 48 N CA 0.940 54.017 53.050 0.045 0.000 0.870 48 N CB 0.065 38.560 38.487 0.014 0.000 0.975 48 N HN 0.438 nan 8.380 nan 0.000 0.433 49 L N 1.383 122.628 121.223 0.036 0.000 2.046 49 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 49 L C 2.396 179.292 176.870 0.043 0.000 1.077 49 L CA 1.850 56.708 54.840 0.031 0.000 0.747 49 L CB -0.844 41.229 42.059 0.023 0.000 0.896 49 L HN 0.147 nan 8.230 nan 0.000 0.432 50 A N -1.217 121.647 122.820 0.074 0.000 1.933 50 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 50 A C 2.244 179.852 177.584 0.039 0.000 1.175 50 A CA 1.888 53.960 52.037 0.058 0.000 0.628 50 A CB -1.060 17.988 19.000 0.081 0.000 0.814 50 A HN 0.312 nan 8.150 nan 0.000 0.444 51 V N -0.162 119.783 119.914 0.052 0.000 2.295 51 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 51 V C 2.608 178.716 176.094 0.024 0.000 1.049 51 V CA 2.314 64.636 62.300 0.036 0.000 1.024 51 V CB -0.795 31.055 31.823 0.044 0.000 0.648 51 V HN 0.526 nan 8.190 nan 0.000 0.447 52 R N -0.540 119.974 120.500 0.024 0.000 2.148 52 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 52 R C 2.500 178.808 176.300 0.012 0.000 1.103 52 R CA 1.200 57.310 56.100 0.017 0.000 0.983 52 R CB -0.223 30.086 30.300 0.015 0.000 0.874 52 R HN 0.484 nan 8.270 nan 0.000 0.451 53 R N -0.726 119.780 120.500 0.010 0.000 2.080 53 R HA 0.089 4.429 4.340 -0.000 0.000 0.222 53 R C 2.027 178.326 176.300 -0.002 0.000 1.107 53 R CA 1.219 57.321 56.100 0.003 0.000 0.980 53 R CB 0.030 30.330 30.300 -0.001 0.000 0.879 53 R HN 0.158 nan 8.270 nan 0.000 0.439 54 A N 0.763 123.582 122.820 -0.001 0.000 1.920 54 A HA 0.223 4.543 4.320 -0.000 0.000 0.209 54 A C 2.265 179.849 177.584 0.001 0.000 1.229 54 A CA 0.711 52.744 52.037 -0.006 0.000 0.671 54 A CB -0.543 18.449 19.000 -0.014 0.000 0.886 54 A HN 0.269 nan 8.150 nan 0.000 0.461 55 A N 0.861 123.684 122.820 0.006 0.000 1.940 55 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 55 A C 0.080 177.671 177.584 0.012 0.000 1.190 55 A CA 2.350 54.392 52.037 0.009 0.000 0.647 55 A CB -1.951 17.057 19.000 0.013 0.000 0.821 55 A HN 0.434 nan 8.150 nan 0.000 0.457 56 P HA -0.087 nan 4.420 nan 0.000 0.221 56 P C 1.177 178.491 177.300 0.023 0.000 1.145 56 P CA 1.688 64.800 63.100 0.020 0.000 0.795 56 P CB -0.038 31.674 31.700 0.019 0.000 0.775 57 A N -1.497 121.333 122.820 0.016 0.000 2.275 57 A HA 0.146 4.466 4.320 -0.000 0.000 0.212 57 A C 0.689 178.283 177.584 0.017 0.000 1.201 57 A CA 0.198 52.246 52.037 0.018 0.000 0.843 57 A CB -0.243 18.763 19.000 0.010 0.000 0.873 57 A HN -0.002 nan 8.150 nan 0.000 0.492 58 V N 1.898 121.819 119.914 0.013 0.000 2.383 58 V HA 0.381 4.501 4.120 -0.000 0.000 0.275 58 V C 0.250 176.349 176.094 0.009 0.000 1.036 58 V CA -0.400 61.904 62.300 0.006 0.000 0.889 58 V CB 0.952 32.773 31.823 -0.003 0.000 0.985 58 V HN 0.342 nan 8.190 nan 0.000 0.459 59 V N 2.918 122.837 119.914 0.007 0.000 2.975 59 V HA 0.696 4.816 4.120 -0.000 0.000 0.318 59 V C -0.147 175.927 176.094 -0.035 0.000 1.077 59 V CA -1.057 61.250 62.300 0.012 0.000 1.000 59 V CB 2.018 33.866 31.823 0.042 0.000 1.066 59 V HN 0.702 nan 8.190 nan 0.000 0.452 60 N N 1.301 119.973 118.700 -0.046 0.000 2.455 60 N HA 0.570 5.310 4.740 -0.000 0.000 0.280 60 N C -0.785 174.562 175.510 -0.272 0.000 1.055 60 N CA -0.224 52.710 53.050 -0.193 0.000 0.961 60 N CB 1.585 39.972 38.487 -0.167 0.000 1.121 60 N HN 0.667 nan 8.380 nan 0.000 0.476 61 V N 3.454 123.138 119.914 -0.384 0.000 2.384 61 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 61 V C -0.908 174.941 176.094 -0.408 0.000 1.020 61 V CA -0.687 61.456 62.300 -0.262 0.000 0.850 61 V CB 0.221 31.974 31.823 -0.116 0.000 0.987 61 V HN 0.468 nan 8.190 nan 0.000 0.436 62 Y N 2.729 123.044 120.300 0.026 0.000 2.393 62 Y HA 0.492 5.042 4.550 -0.000 0.000 0.341 62 Y C 0.421 176.341 175.900 0.033 0.000 0.988 62 Y CA -0.901 57.215 58.100 0.028 0.000 1.078 62 Y CB 1.472 39.948 38.460 0.028 0.000 1.203 62 Y HN 0.559 nan 8.280 nan 0.000 0.453 63 N N 3.671 122.477 118.700 0.177 0.000 2.501 63 N HA 0.292 5.032 4.740 -0.000 0.000 0.245 63 N C -1.136 174.445 175.510 0.118 0.000 0.974 63 N CA -0.456 52.666 53.050 0.120 0.000 0.941 63 N CB 0.500 39.041 38.487 0.090 0.000 1.122 63 N HN 0.739 nan 8.380 nan 0.000 0.507 64 R N 1.700 122.259 120.500 0.098 0.000 2.589 64 R HA 0.682 5.022 4.340 -0.000 0.000 0.293 64 R C 0.083 176.414 176.300 0.053 0.000 0.963 64 R CA -0.936 55.206 56.100 0.071 0.000 0.905 64 R CB 1.849 32.181 30.300 0.054 0.000 1.144 64 R HN 0.555 nan 8.270 nan 0.000 0.459 65 G N 1.702 110.529 108.800 0.045 0.000 2.725 65 G HA2 0.502 4.462 3.960 -0.000 0.000 0.288 65 G HA3 0.502 4.462 3.960 -0.000 0.000 0.288 65 G C -0.579 174.338 174.900 0.028 0.000 1.399 65 G CA -0.835 44.286 45.100 0.036 0.000 0.859 65 G HN 0.302 nan 8.290 nan 0.000 0.479 66 L N -0.429 120.808 121.223 0.023 0.000 2.540 66 L HA 0.376 4.716 4.340 -0.000 0.000 0.215 66 L C 1.300 178.181 176.870 0.018 0.000 1.204 66 L CA 0.200 55.051 54.840 0.018 0.000 0.841 66 L CB 0.736 42.804 42.059 0.016 0.000 1.420 66 L HN 1.008 nan 8.230 nan 0.000 0.519 67 N N -3.295 115.414 118.700 0.015 0.000 2.820 67 N HA 0.052 4.792 4.740 -0.000 0.000 0.279 67 N C 0.660 176.177 175.510 0.011 0.000 1.415 67 N CA 0.014 53.073 53.050 0.014 0.000 1.471 67 N CB 0.422 38.918 38.487 0.014 0.000 0.822 67 N HN 0.316 nan 8.380 nan 0.000 1.151 68 T N -0.723 113.837 114.554 0.010 0.000 3.031 68 T HA 0.247 4.597 4.350 -0.000 0.000 0.236 68 T C 0.290 174.994 174.700 0.007 0.000 1.005 68 T CA 0.872 62.977 62.100 0.008 0.000 1.230 68 T CB -0.549 68.323 68.868 0.007 0.000 0.913 68 T HN 0.336 nan 8.240 nan 0.000 0.419 73 Q N 0.271 120.072 119.800 0.002 0.000 2.440 73 Q HA -0.106 4.234 4.340 -0.000 0.000 0.325 73 Q C -1.460 174.544 176.000 0.007 0.000 1.454 73 Q CA 0.528 56.333 55.803 0.004 0.000 0.828 73 Q CB -1.754 26.987 28.738 0.005 0.000 1.104 73 Q HN 0.506 nan 8.270 nan 0.000 0.358 74 L N 1.838 123.064 121.223 0.005 0.000 2.277 74 L HA 0.351 4.691 4.340 -0.000 0.000 0.284 74 L C 1.084 177.958 176.870 0.007 0.000 1.028 74 L CA -0.261 54.584 54.840 0.009 0.000 0.835 74 L CB 0.883 42.947 42.059 0.008 0.000 1.215 74 L HN 0.319 nan 8.230 nan 0.000 0.425 75 E N 3.193 123.402 120.200 0.016 0.000 2.259 75 E HA 0.546 4.896 4.350 -0.000 0.000 0.257 75 E C -0.848 175.773 176.600 0.036 0.000 0.998 75 E CA -1.097 55.314 56.400 0.018 0.000 0.866 75 E CB 1.908 31.620 29.700 0.021 0.000 1.220 75 E HN 0.178 nan 8.360 nan 0.000 0.415 76 I N 1.475 122.072 120.570 0.046 0.000 2.416 76 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 76 I C 1.231 177.402 176.117 0.089 0.000 1.051 76 I CA 0.170 61.523 61.300 0.088 0.000 1.375 76 I CB 0.706 38.776 38.000 0.117 0.000 1.407 76 I HN 0.574 nan 8.210 nan 0.000 0.516 77 R N 2.334 122.892 120.500 0.097 0.000 2.257 77 R HA 0.310 4.650 4.340 -0.000 0.000 0.195 77 R C -0.130 176.230 176.300 0.100 0.000 0.921 77 R CA 0.330 56.480 56.100 0.082 0.000 1.069 77 R CB 0.529 30.869 30.300 0.066 0.000 1.115 77 R HN 0.617 nan 8.270 nan 0.000 0.571 78 T N 0.569 115.196 114.554 0.121 0.000 2.853 78 T HA 0.482 4.832 4.350 -0.000 0.000 0.311 78 T C -1.991 172.776 174.700 0.112 0.000 1.307 78 T CA -0.618 61.563 62.100 0.134 0.000 1.019 78 T CB 2.380 71.315 68.868 0.112 0.000 1.264 78 T HN -0.002 nan 8.240 nan 0.000 0.497 79 L N 0.665 121.923 121.223 0.059 0.000 2.445 79 L HA 0.957 5.297 4.340 -0.000 0.000 0.262 79 L C -0.412 176.324 176.870 -0.223 0.000 0.974 79 L CA 0.171 54.957 54.840 -0.090 0.000 0.822 79 L CB 1.746 43.776 42.059 -0.049 0.000 1.339 79 L HN 0.898 nan 8.230 nan 0.000 0.409 80 G N 1.387 110.033 108.800 -0.256 0.000 2.731 80 G HA2 0.692 4.652 3.960 -0.000 0.000 0.309 80 G HA3 0.692 4.652 3.960 -0.000 0.000 0.309 80 G C -1.631 173.139 174.900 -0.218 0.000 1.273 80 G CA -0.285 44.677 45.100 -0.229 0.000 0.798 80 G HN 0.720 nan 8.290 nan 0.000 0.509 81 S N -2.129 113.484 115.700 -0.146 0.000 2.751 81 S HA 0.938 5.408 4.470 -0.000 0.000 0.310 81 S C -0.093 174.467 174.600 -0.066 0.000 1.128 81 S CA 0.011 58.144 58.200 -0.112 0.000 0.931 81 S CB 1.831 64.977 63.200 -0.089 0.000 1.177 81 S HN 1.548 nan 8.310 nan 0.000 0.530 82 G N -0.370 108.405 108.800 -0.041 0.000 2.677 82 G HA2 0.582 4.542 3.960 -0.000 0.000 0.291 82 G HA3 0.582 4.542 3.960 -0.000 0.000 0.291 82 G C -2.121 172.779 174.900 -0.001 0.000 1.435 82 G CA -0.442 44.649 45.100 -0.014 0.000 0.826 82 G HN 0.622 nan 8.290 nan 0.000 0.491 83 V N 1.375 121.296 119.914 0.011 0.000 2.483 83 V HA 0.438 4.558 4.120 -0.000 0.000 0.297 83 V C 0.400 176.509 176.094 0.025 0.000 1.027 83 V CA -0.582 61.728 62.300 0.016 0.000 0.855 83 V CB 1.149 32.982 31.823 0.017 0.000 0.995 83 V HN 0.712 nan 8.190 nan 0.000 0.424 87 Q N 1.970 121.786 119.800 0.027 0.000 2.297 87 Q HA -0.061 4.279 4.340 -0.000 0.000 0.208 87 Q C 1.562 177.541 176.000 -0.035 0.000 0.981 87 Q CA 1.750 57.551 55.803 -0.004 0.000 0.876 87 Q CB 0.040 28.779 28.738 0.001 0.000 0.921 87 Q HN 0.418 nan 8.270 nan 0.000 0.446 88 R N -1.486 119.004 120.500 -0.017 0.000 2.237 88 R HA 0.051 4.391 4.340 -0.000 0.000 0.219 88 R C 0.958 177.101 176.300 -0.262 0.000 1.080 88 R CA 0.787 56.831 56.100 -0.093 0.000 0.995 88 R CB 0.056 30.357 30.300 0.001 0.000 0.875 88 R HN 0.418 nan 8.270 nan 0.000 0.462 89 G N -0.871 107.792 108.800 -0.229 0.000 2.143 89 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.175 89 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.175 89 G C -0.427 174.275 174.900 -0.331 0.000 1.004 89 G CA -0.722 44.196 45.100 -0.303 0.000 0.671 89 G HN 0.237 nan 8.290 nan 0.000 0.512 90 Y N 0.206 120.475 120.300 -0.052 0.000 2.335 90 Y HA 0.648 5.198 4.550 -0.000 0.000 0.331 90 Y C 1.135 177.018 175.900 -0.029 0.000 1.094 90 Y CA -0.378 57.699 58.100 -0.037 0.000 1.253 90 Y CB 0.829 39.274 38.460 -0.026 0.000 1.203 90 Y HN 0.118 nan 8.280 nan 0.000 0.508 91 I N 4.762 125.404 120.570 0.121 0.000 2.509 91 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 91 I C -0.597 175.559 176.117 0.066 0.000 1.020 91 I CA -0.740 60.601 61.300 0.067 0.000 1.088 91 I CB 1.913 39.931 38.000 0.030 0.000 1.267 91 I HN 0.454 nan 8.210 nan 0.000 0.430 92 I N 4.300 124.898 120.570 0.047 0.000 2.392 92 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 92 I C 0.193 176.322 176.117 0.020 0.000 0.985 92 I CA 0.101 61.421 61.300 0.033 0.000 1.221 92 I CB 1.957 39.975 38.000 0.031 0.000 1.366 92 I HN 0.602 nan 8.210 nan 0.000 0.467 93 T N 4.461 119.023 114.554 0.013 0.000 2.647 93 T HA 0.352 4.702 4.350 -0.000 0.000 0.295 93 T C -1.071 173.628 174.700 -0.002 0.000 1.126 93 T CA -0.690 61.412 62.100 0.003 0.000 1.040 93 T CB 1.423 70.292 68.868 0.000 0.000 1.472 93 T HN 0.620 nan 8.240 nan 0.000 0.500 94 N N 1.019 119.717 118.700 -0.004 0.000 2.443 94 N HA 0.320 5.059 4.740 -0.000 0.000 0.295 94 N C 0.830 176.324 175.510 -0.026 0.000 1.076 94 N CA -0.599 52.441 53.050 -0.016 0.000 0.919 94 N CB 1.646 40.141 38.487 0.013 0.000 1.176 94 N HN 0.530 nan 8.380 nan 0.000 0.487 95 K N 1.254 121.601 120.400 -0.089 0.000 2.063 95 K HA -0.195 4.124 4.320 -0.000 0.000 0.208 95 K C 1.167 177.762 176.600 -0.008 0.000 1.048 95 K CA 1.613 57.853 56.287 -0.079 0.000 0.928 95 K CB -0.056 32.358 32.500 -0.144 0.000 0.713 95 K HN 0.600 nan 8.250 nan 0.000 0.442 96 H N -0.743 118.343 119.070 0.026 0.000 2.390 96 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 96 H C 1.997 177.343 175.328 0.031 0.000 1.106 96 H CA 1.460 57.526 56.048 0.030 0.000 1.297 96 H CB 0.105 29.889 29.762 0.036 0.000 1.375 96 H HN 0.014 nan 8.280 nan 0.000 0.509 97 V N 1.053 121.053 119.914 0.143 0.000 2.358 97 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 97 V C 1.846 177.980 176.094 0.067 0.000 1.047 97 V CA 1.758 64.107 62.300 0.082 0.000 1.035 97 V CB -0.307 31.532 31.823 0.027 0.000 0.658 97 V HN 0.454 nan 8.190 nan 0.000 0.452 98 I N -2.277 118.326 120.570 0.056 0.000 3.861 98 I HA 0.302 4.472 4.170 -0.000 0.000 0.329 98 I C 0.408 176.557 176.117 0.053 0.000 1.321 98 I CA -0.392 60.938 61.300 0.050 0.000 1.126 98 I CB -0.859 37.164 38.000 0.038 0.000 1.018 98 I HN 0.013 nan 8.210 nan 0.000 0.407 99 N N 2.918 121.659 118.700 0.068 0.000 2.520 99 N HA 0.045 4.785 4.740 -0.000 0.000 0.273 99 N C -0.162 175.383 175.510 0.058 0.000 1.155 99 N CA 0.329 53.418 53.050 0.065 0.000 0.967 99 N CB 0.322 38.863 38.487 0.090 0.000 1.092 99 N HN 0.244 nan 8.380 nan 0.000 0.457 100 D N -0.781 119.647 120.400 0.047 0.000 2.716 100 D HA -0.176 4.464 4.640 -0.000 0.000 0.239 100 D C -0.716 175.610 176.300 0.044 0.000 1.125 100 D CA 0.516 54.541 54.000 0.042 0.000 0.681 100 D CB -1.072 39.753 40.800 0.041 0.000 1.070 100 D HN 0.542 nan 8.370 nan 0.000 0.432 101 A N 0.269 123.115 122.820 0.044 0.000 2.304 101 A HA 0.409 4.729 4.320 -0.000 0.000 0.323 101 A C 1.006 178.615 177.584 0.041 0.000 1.195 101 A CA -0.607 51.459 52.037 0.048 0.000 0.826 101 A CB 1.135 20.168 19.000 0.055 0.000 1.184 101 A HN -0.064 nan 8.150 nan 0.000 0.496 102 D N 0.294 120.718 120.400 0.040 0.000 2.194 102 D HA -0.010 4.630 4.640 -0.000 0.000 0.204 102 D C 0.515 176.837 176.300 0.036 0.000 0.964 102 D CA 1.348 55.368 54.000 0.034 0.000 0.846 102 D CB 0.448 41.266 40.800 0.030 0.000 0.962 102 D HN 0.701 nan 8.370 nan 0.000 0.490 103 Q N 0.222 120.049 119.800 0.044 0.000 2.309 103 Q HA 0.406 4.745 4.340 -0.000 0.000 0.273 103 Q C -1.770 174.269 176.000 0.066 0.000 1.040 103 Q CA -0.445 55.388 55.803 0.049 0.000 0.834 103 Q CB 1.896 30.660 28.738 0.043 0.000 1.345 103 Q HN -0.057 nan 8.270 nan 0.000 0.414 104 I N 4.831 125.444 120.570 0.071 0.000 2.362 104 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 104 I C -0.347 175.836 176.117 0.111 0.000 0.994 104 I CA -0.658 60.695 61.300 0.089 0.000 1.158 104 I CB 1.410 39.453 38.000 0.071 0.000 1.315 104 I HN 0.527 nan 8.210 nan 0.000 0.451 105 I N 6.545 127.210 120.570 0.159 0.000 2.493 105 I HA 0.465 4.635 4.170 -0.000 0.000 0.298 105 I C -0.681 175.585 176.117 0.249 0.000 0.998 105 I CA -0.902 60.514 61.300 0.192 0.000 1.137 105 I CB 2.290 40.392 38.000 0.171 0.000 1.310 105 I HN 0.177 nan 8.210 nan 0.000 0.445 106 V N 5.093 125.142 119.914 0.226 0.000 2.483 106 V HA 0.627 4.747 4.120 -0.000 0.000 0.297 106 V C -0.155 176.077 176.094 0.230 0.000 1.027 106 V CA -0.500 61.927 62.300 0.212 0.000 0.855 106 V CB 1.676 33.608 31.823 0.182 0.000 0.995 106 V HN 0.818 nan 8.190 nan 0.000 0.424 107 A N 5.831 128.779 122.820 0.213 0.000 2.318 107 A HA 0.888 5.208 4.320 -0.000 0.000 0.317 107 A C -1.002 176.655 177.584 0.121 0.000 1.159 107 A CA -0.451 51.686 52.037 0.165 0.000 0.799 107 A CB 0.831 19.973 19.000 0.236 0.000 1.194 107 A HN 0.655 nan 8.150 nan 0.000 0.479 108 L N 1.413 122.696 121.223 0.100 0.000 2.399 108 L HA 0.327 4.667 4.340 -0.000 0.000 0.266 108 L C 1.461 178.364 176.870 0.055 0.000 1.114 108 L CA -0.042 54.852 54.840 0.089 0.000 0.804 108 L CB 0.635 42.766 42.059 0.120 0.000 1.146 108 L HN 0.700 nan 8.230 nan 0.000 0.451 109 Q N 0.864 120.692 119.800 0.047 0.000 2.439 109 Q HA -0.144 4.196 4.340 -0.000 0.000 0.211 109 Q C 0.870 176.886 176.000 0.027 0.000 0.978 109 Q CA 0.898 56.722 55.803 0.035 0.000 0.897 109 Q CB -0.403 28.353 28.738 0.029 0.000 0.956 109 Q HN 0.808 nan 8.270 nan 0.000 0.483 110 D N -1.610 118.807 120.400 0.028 0.000 2.340 110 D HA 0.109 4.749 4.640 -0.000 0.000 0.220 110 D C 1.135 177.436 176.300 0.002 0.000 1.039 110 D CA 0.770 54.781 54.000 0.018 0.000 0.866 110 D CB 0.085 40.901 40.800 0.026 0.000 0.913 110 D HN 0.200 nan 8.370 nan 0.000 0.523 111 G N -0.147 108.650 108.800 -0.005 0.000 2.213 111 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.226 111 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.226 111 G C 0.305 175.158 174.900 -0.079 0.000 0.992 111 G CA -0.302 44.780 45.100 -0.030 0.000 0.632 111 G HN 0.400 nan 8.290 nan 0.000 0.511 112 R N 0.093 120.531 120.500 -0.105 0.000 2.490 112 R HA 0.527 4.867 4.340 -0.000 0.000 0.280 112 R C -0.316 175.776 176.300 -0.348 0.000 1.077 112 R CA 0.028 55.959 56.100 -0.282 0.000 1.065 112 R CB 1.437 31.556 30.300 -0.302 0.000 1.003 112 R HN 0.114 nan 8.270 nan 0.000 0.470 113 V N 4.365 123.966 119.914 -0.521 0.000 2.588 113 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 113 V C -0.733 175.058 176.094 -0.504 0.000 1.042 113 V CA -0.670 61.432 62.300 -0.330 0.000 0.877 113 V CB 1.455 33.181 31.823 -0.163 0.000 0.996 113 V HN 0.571 nan 8.190 nan 0.000 0.425 114 F N 1.018 120.985 119.950 0.027 0.000 2.640 114 F HA 0.561 5.088 4.527 -0.000 0.000 0.324 114 F C 0.104 175.918 175.800 0.024 0.000 1.077 114 F CA -0.839 57.171 58.000 0.016 0.000 0.965 114 F CB 1.903 40.907 39.000 0.007 0.000 1.351 114 F HN 0.445 nan 8.300 nan 0.000 0.487 115 E N 1.236 121.582 120.200 0.244 0.000 2.156 115 E HA 0.663 5.013 4.350 -0.000 0.000 0.279 115 E C -1.160 175.507 176.600 0.111 0.000 0.965 115 E CA -0.653 55.830 56.400 0.138 0.000 0.789 115 E CB 1.340 31.095 29.700 0.091 0.000 1.098 115 E HN 0.701 nan 8.360 nan 0.000 0.397 116 A N 4.236 127.109 122.820 0.089 0.000 2.293 116 A HA 0.478 4.798 4.320 -0.000 0.000 0.302 116 A C -1.037 176.566 177.584 0.031 0.000 1.119 116 A CA -0.645 51.420 52.037 0.047 0.000 0.823 116 A CB 0.750 19.781 19.000 0.052 0.000 1.097 116 A HN 0.622 nan 8.150 nan 0.000 0.491 117 L N 2.084 123.312 121.223 0.009 0.000 2.296 117 L HA 0.366 4.706 4.340 -0.000 0.000 0.286 117 L C -0.359 176.528 176.870 0.028 0.000 1.023 117 L CA -0.550 54.298 54.840 0.014 0.000 0.812 117 L CB 1.509 43.567 42.059 -0.002 0.000 1.223 117 L HN 0.672 nan 8.230 nan 0.000 0.421 118 L N 6.454 127.697 121.223 0.033 0.000 2.385 118 L HA 0.152 4.492 4.340 -0.000 0.000 0.281 118 L C 0.576 177.472 176.870 0.042 0.000 1.106 118 L CA 0.508 55.370 54.840 0.037 0.000 0.856 118 L CB 1.348 43.426 42.059 0.031 0.000 1.186 118 L HN 0.616 nan 8.230 nan 0.000 0.453 119 V N 5.317 125.266 119.914 0.057 0.000 2.725 119 V HA 0.317 4.437 4.120 -0.000 0.000 0.247 119 V C 1.126 177.240 176.094 0.034 0.000 1.058 119 V CA 1.060 63.400 62.300 0.066 0.000 1.080 119 V CB -0.029 31.863 31.823 0.116 0.000 0.713 119 V HN 0.995 nan 8.190 nan 0.000 0.465 120 G N -1.298 107.516 108.800 0.023 0.000 2.316 120 G HA2 0.461 4.421 3.960 -0.000 0.000 0.296 120 G HA3 0.461 4.421 3.960 -0.000 0.000 0.296 120 G C -1.334 173.565 174.900 -0.002 0.000 1.399 120 G CA -0.030 45.074 45.100 0.006 0.000 0.833 120 G HN 0.110 nan 8.290 nan 0.000 0.565 121 S N -0.967 114.726 115.700 -0.011 0.000 2.627 121 S HA 0.739 5.209 4.470 -0.000 0.000 0.283 121 S C -1.614 172.967 174.600 -0.031 0.000 1.127 121 S CA -0.696 57.491 58.200 -0.022 0.000 0.863 121 S CB 2.284 65.472 63.200 -0.020 0.000 1.121 121 S HN 0.876 nan 8.310 nan 0.000 0.479 122 D N 0.034 120.408 120.400 -0.043 0.000 2.363 122 D HA 0.360 5.000 4.640 -0.000 0.000 0.258 122 D C 0.796 177.060 176.300 -0.059 0.000 1.259 122 D CA -0.282 53.689 54.000 -0.048 0.000 0.921 122 D CB 1.046 41.815 40.800 -0.052 0.000 1.201 122 D HN 0.284 nan 8.370 nan 0.000 0.524 123 S N 2.951 118.621 115.700 -0.051 0.000 2.407 123 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 123 S C 1.763 176.331 174.600 -0.053 0.000 1.036 123 S CA 1.019 59.187 58.200 -0.053 0.000 1.013 123 S CB -0.268 62.915 63.200 -0.027 0.000 0.820 123 S HN 0.686 nan 8.310 nan 0.000 0.476 124 L N 0.795 121.987 121.223 -0.051 0.000 2.450 124 L HA -0.041 4.299 4.340 -0.000 0.000 0.224 124 L C 1.627 178.454 176.870 -0.071 0.000 1.149 124 L CA 1.694 56.501 54.840 -0.056 0.000 0.816 124 L CB -0.208 41.815 42.059 -0.060 0.000 0.932 124 L HN 0.691 nan 8.230 nan 0.000 0.449 125 T N -6.884 107.626 114.554 -0.073 0.000 3.253 125 T HA 0.103 4.453 4.350 -0.000 0.000 0.299 125 T C 0.522 175.187 174.700 -0.059 0.000 0.927 125 T CA 0.263 62.319 62.100 -0.074 0.000 0.926 125 T CB 0.087 68.900 68.868 -0.091 0.000 1.183 125 T HN 0.202 nan 8.240 nan 0.000 0.557 126 D N 0.479 120.815 120.400 -0.107 0.000 2.911 126 D HA -0.141 4.499 4.640 -0.000 0.000 0.227 126 D C -0.540 175.686 176.300 -0.123 0.000 1.164 126 D CA 0.614 54.495 54.000 -0.198 0.000 0.782 126 D CB -1.619 39.021 40.800 -0.266 0.000 1.094 126 D HN 0.649 nan 8.370 nan 0.000 0.425 127 L N -0.195 120.982 121.223 -0.077 0.000 2.309 127 L HA 0.779 5.118 4.340 -0.000 0.000 0.282 127 L C 0.549 177.395 176.870 -0.040 0.000 1.036 127 L CA -0.405 54.408 54.840 -0.045 0.000 0.806 127 L CB 1.627 43.666 42.059 -0.034 0.000 1.220 127 L HN 0.163 nan 8.230 nan 0.000 0.429 128 A N 3.195 126.002 122.820 -0.022 0.000 2.454 128 A HA 0.820 5.140 4.320 -0.000 0.000 0.302 128 A C -1.123 176.466 177.584 0.009 0.000 1.079 128 A CA -0.494 51.538 52.037 -0.009 0.000 0.731 128 A CB 2.004 21.001 19.000 -0.005 0.000 1.299 128 A HN 0.365 nan 8.150 nan 0.000 0.413 129 V N 2.276 122.202 119.914 0.020 0.000 2.555 129 V HA 0.542 4.662 4.120 -0.000 0.000 0.302 129 V C -0.308 175.831 176.094 0.075 0.000 1.038 129 V CA -0.291 62.038 62.300 0.050 0.000 0.887 129 V CB 1.270 33.117 31.823 0.040 0.000 0.991 129 V HN 0.770 nan 8.190 nan 0.000 0.434 130 L N 3.365 124.643 121.223 0.090 0.000 2.323 130 L HA 0.766 5.105 4.340 -0.000 0.000 0.265 130 L C -0.634 176.274 176.870 0.064 0.000 1.012 130 L CA -1.022 53.859 54.840 0.067 0.000 0.820 130 L CB 2.264 44.346 42.059 0.038 0.000 1.334 130 L HN 0.469 nan 8.230 nan 0.000 0.427 131 K N 2.234 122.627 120.400 -0.013 0.000 2.427 131 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 131 K C -1.302 175.192 176.600 -0.177 0.000 0.931 131 K CA -0.387 55.803 56.287 -0.161 0.000 0.793 131 K CB 1.599 33.993 32.500 -0.177 0.000 1.211 131 K HN 0.550 nan 8.250 nan 0.000 0.426 132 I N 0.163 120.567 120.570 -0.277 0.000 2.689 132 I HA 0.618 4.788 4.170 -0.000 0.000 0.299 132 I C -0.962 174.912 176.117 -0.405 0.000 1.059 132 I CA -0.853 60.246 61.300 -0.335 0.000 1.055 132 I CB 2.385 40.097 38.000 -0.479 0.000 1.243 132 I HN 0.320 nan 8.210 nan 0.000 0.425 133 N N 4.671 123.154 118.700 -0.363 0.000 2.558 133 N HA 0.602 5.342 4.740 -0.000 0.000 0.242 133 N C -0.910 174.417 175.510 -0.305 0.000 0.979 133 N CA -0.237 52.649 53.050 -0.273 0.000 0.931 133 N CB 1.936 40.342 38.487 -0.135 0.000 1.122 133 N HN 0.852 nan 8.380 nan 0.000 0.508 134 A N 0.803 123.419 122.820 -0.340 0.000 2.355 134 A HA 0.555 4.875 4.320 -0.000 0.000 0.324 134 A C 1.153 178.716 177.584 -0.035 0.000 1.117 134 A CA -0.523 51.403 52.037 -0.185 0.000 0.785 134 A CB 0.803 19.610 19.000 -0.322 0.000 1.254 134 A HN 0.529 nan 8.150 nan 0.000 0.453 135 T N -0.942 113.648 114.554 0.060 0.000 2.983 135 T HA 0.079 4.429 4.350 -0.000 0.000 0.250 135 T C 1.808 176.531 174.700 0.038 0.000 1.037 135 T CA 1.341 63.464 62.100 0.038 0.000 1.142 135 T CB -0.536 68.361 68.868 0.049 0.000 0.876 135 T HN 0.896 nan 8.240 nan 0.000 0.455 136 G N 1.524 110.366 108.800 0.070 0.000 2.448 136 G HA2 0.388 4.348 3.960 -0.000 0.000 0.219 136 G HA3 0.388 4.348 3.960 -0.000 0.000 0.219 136 G C 0.839 175.763 174.900 0.040 0.000 1.127 136 G CA 0.256 45.390 45.100 0.058 0.000 0.766 136 G HN 1.285 nan 8.290 nan 0.000 0.552 137 G N -1.356 107.462 108.800 0.031 0.000 2.841 137 G HA2 0.127 4.087 3.960 -0.000 0.000 0.684 137 G HA3 0.127 4.087 3.960 -0.000 0.000 0.684 137 G C -0.921 173.994 174.900 0.025 0.000 1.273 137 G CA -0.747 44.363 45.100 0.016 0.000 0.811 137 G HN 0.493 nan 8.290 nan 0.000 0.631 138 L N 3.343 124.569 121.223 0.005 0.000 2.346 138 L HA 0.686 5.026 4.340 -0.000 0.000 0.274 138 L C -1.654 175.225 176.870 0.014 0.000 1.007 138 L CA -2.157 52.690 54.840 0.012 0.000 0.818 138 L CB 2.531 44.575 42.059 -0.024 0.000 1.284 138 L HN 0.476 nan 8.230 nan 0.000 0.424 139 P HA 0.217 nan 4.420 nan 0.000 0.278 139 P C -0.950 176.358 177.300 0.014 0.000 1.238 139 P CA -0.232 62.880 63.100 0.020 0.000 0.794 139 P CB 1.299 33.016 31.700 0.027 0.000 0.955 140 T N -0.314 114.245 114.554 0.009 0.000 2.906 140 T HA 0.469 4.819 4.350 -0.000 0.000 0.295 140 T C -0.044 174.656 174.700 -0.001 0.000 1.061 140 T CA -0.945 61.158 62.100 0.006 0.000 1.000 140 T CB 1.110 69.983 68.868 0.007 0.000 1.103 140 T HN 0.207 nan 8.240 nan 0.000 0.486 141 I N 2.611 123.179 120.570 -0.003 0.000 2.588 141 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 141 I C -2.317 173.779 176.117 -0.035 0.000 1.119 141 I CA -2.049 59.241 61.300 -0.018 0.000 1.419 141 I CB 0.446 38.436 38.000 -0.017 0.000 1.394 141 I HN 0.496 nan 8.210 nan 0.000 0.562 142 P HA 0.261 nan 4.420 nan 0.000 0.271 142 P C -1.013 176.217 177.300 -0.116 0.000 1.233 142 P CA 0.351 63.412 63.100 -0.066 0.000 0.764 142 P CB 0.185 31.849 31.700 -0.060 0.000 0.825 143 I N 3.487 123.987 120.570 -0.116 0.000 2.410 143 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 143 I C 0.102 176.118 176.117 -0.168 0.000 1.009 143 I CA -0.636 60.552 61.300 -0.187 0.000 1.111 143 I CB 1.680 39.616 38.000 -0.105 0.000 1.262 143 I HN 0.209 nan 8.210 nan 0.000 0.443 144 N N 5.424 123.967 118.700 -0.260 0.000 2.621 144 N HA 0.344 5.084 4.740 -0.000 0.000 0.237 144 N C 0.573 176.022 175.510 -0.102 0.000 0.997 144 N CA -0.293 52.668 53.050 -0.149 0.000 0.918 144 N CB 1.756 40.165 38.487 -0.131 0.000 1.122 144 N HN 0.715 nan 8.380 nan 0.000 0.510 145 A N 3.631 126.474 122.820 0.040 0.000 2.125 145 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 145 A C 1.792 179.488 177.584 0.187 0.000 1.156 145 A CA 1.042 53.207 52.037 0.213 0.000 0.671 145 A CB -0.059 19.031 19.000 0.149 0.000 0.794 145 A HN 0.710 nan 8.150 nan 0.000 0.459 146 R N -1.402 119.157 120.500 0.098 0.000 2.312 146 R HA 0.115 4.455 4.340 -0.000 0.000 0.205 146 R C 0.518 176.864 176.300 0.076 0.000 0.904 146 R CA -0.215 55.931 56.100 0.077 0.000 1.052 146 R CB 0.094 30.419 30.300 0.042 0.000 1.014 146 R HN 0.253 nan 8.270 nan 0.000 0.503 147 R N 1.252 121.801 120.500 0.083 0.000 2.389 147 R HA 0.138 4.478 4.340 -0.000 0.000 0.295 147 R C -0.959 175.398 176.300 0.095 0.000 1.075 147 R CA 0.076 56.202 56.100 0.044 0.000 1.005 147 R CB 0.824 31.104 30.300 -0.033 0.000 0.987 147 R HN -0.189 nan 8.270 nan 0.000 0.452 148 V N 8.401 128.292 119.914 -0.039 0.000 2.357 148 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 148 V C -2.075 173.790 176.094 -0.382 0.000 1.018 148 V CA -2.051 60.175 62.300 -0.124 0.000 0.841 148 V CB 1.593 33.355 31.823 -0.103 0.000 0.991 148 V HN 0.834 nan 8.190 nan 0.000 0.437 149 P HA 0.213 nan 4.420 nan 0.000 0.267 149 P C -0.730 176.451 177.300 -0.199 0.000 1.205 149 P CA 0.319 63.332 63.100 -0.146 0.000 0.765 149 P CB 0.154 31.863 31.700 0.015 0.000 0.828 150 H N 1.135 120.232 119.070 0.045 0.000 2.524 150 H HA 0.406 4.962 4.556 -0.000 0.000 0.353 150 H C 0.269 175.613 175.328 0.027 0.000 1.136 150 H CA -1.172 54.896 56.048 0.033 0.000 1.193 150 H CB 1.179 30.958 29.762 0.028 0.000 1.558 150 H HN 0.295 nan 8.280 nan 0.000 0.515 151 I N 2.208 122.876 120.570 0.164 0.000 2.741 151 I HA -0.035 4.135 4.170 -0.000 0.000 0.288 151 I C 1.232 177.395 176.117 0.076 0.000 1.192 151 I CA 1.365 62.720 61.300 0.090 0.000 1.426 151 I CB 0.325 38.365 38.000 0.067 0.000 1.367 151 I HN 1.118 nan 8.210 nan 0.000 0.563 152 G N 3.926 112.757 108.800 0.052 0.000 2.195 152 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.224 152 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.224 152 G C -0.047 174.877 174.900 0.040 0.000 0.990 152 G CA -0.511 44.613 45.100 0.040 0.000 0.639 152 G HN 0.586 nan 8.290 nan 0.000 0.514 153 D N 0.809 121.240 120.400 0.052 0.000 2.382 153 D HA 0.422 5.061 4.640 -0.000 0.000 0.245 153 D C 0.964 177.260 176.300 -0.007 0.000 1.120 153 D CA -0.088 53.935 54.000 0.038 0.000 0.890 153 D CB 1.690 42.515 40.800 0.040 0.000 1.201 153 D HN 0.159 nan 8.370 nan 0.000 0.433 154 V N 2.354 122.251 119.914 -0.028 0.000 2.637 154 V HA 0.240 4.360 4.120 -0.000 0.000 0.296 154 V C 0.571 176.578 176.094 -0.145 0.000 1.046 154 V CA -0.083 62.150 62.300 -0.111 0.000 1.066 154 V CB 1.071 32.795 31.823 -0.164 0.000 0.968 154 V HN 0.396 nan 8.190 nan 0.000 0.483 155 V N 3.564 123.375 119.914 -0.172 0.000 3.078 155 V HA 0.704 4.824 4.120 -0.000 0.000 0.311 155 V C -0.964 175.025 176.094 -0.174 0.000 1.138 155 V CA -0.977 61.236 62.300 -0.144 0.000 1.007 155 V CB 2.204 33.981 31.823 -0.076 0.000 1.045 155 V HN 0.590 nan 8.190 nan 0.000 0.432 156 L N 2.567 123.710 121.223 -0.134 0.000 2.362 156 L HA 0.886 5.226 4.340 -0.000 0.000 0.275 156 L C 0.247 177.081 176.870 -0.061 0.000 0.998 156 L CA -0.810 53.965 54.840 -0.108 0.000 0.820 156 L CB 1.911 43.912 42.059 -0.096 0.000 1.270 156 L HN 0.992 nan 8.230 nan 0.000 0.415 157 A N 5.139 127.930 122.820 -0.048 0.000 2.290 157 A HA 0.816 5.136 4.320 -0.000 0.000 0.310 157 A C -0.523 177.046 177.584 -0.025 0.000 1.202 157 A CA -0.362 51.656 52.037 -0.032 0.000 0.837 157 A CB 0.463 19.444 19.000 -0.031 0.000 1.139 157 A HN 0.669 nan 8.150 nan 0.000 0.509 158 I N 2.308 122.866 120.570 -0.021 0.000 2.447 158 I HA 0.673 4.843 4.170 -0.000 0.000 0.287 158 I C 0.588 176.689 176.117 -0.026 0.000 1.023 158 I CA -0.217 61.072 61.300 -0.018 0.000 1.083 158 I CB 2.087 40.080 38.000 -0.012 0.000 1.245 158 I HN 0.843 nan 8.210 nan 0.000 0.434 159 G N 4.040 112.821 108.800 -0.032 0.000 2.494 159 G HA2 0.189 4.149 3.960 -0.000 0.000 0.308 159 G HA3 0.189 4.149 3.960 -0.000 0.000 0.308 159 G C -1.700 173.166 174.900 -0.057 0.000 1.263 159 G CA -0.435 44.633 45.100 -0.053 0.000 0.840 159 G HN 0.464 nan 8.290 nan 0.000 0.479 160 N N 1.550 120.194 118.700 -0.094 0.000 2.813 160 N HA 0.407 5.147 4.740 -0.000 0.000 0.282 160 N C -2.661 172.778 175.510 -0.118 0.000 1.748 160 N CA -1.572 51.427 53.050 -0.086 0.000 0.860 160 N CB 1.597 40.019 38.487 -0.109 0.000 1.204 160 N HN 0.263 nan 8.380 nan 0.000 0.490 161 P HA 0.042 nan 4.420 nan 0.000 0.271 161 P C -0.476 176.797 177.300 -0.046 0.000 1.220 161 P CA 0.367 63.345 63.100 -0.203 0.000 0.768 161 P CB 0.205 31.821 31.700 -0.139 0.000 0.848 162 Y N 0.650 120.977 120.300 0.046 0.000 3.978 162 Y HA -0.308 4.241 4.550 -0.000 0.000 0.219 162 Y C 1.237 177.180 175.900 0.072 0.000 1.153 162 Y CA 0.805 58.961 58.100 0.093 0.000 1.718 162 Y CB -2.875 35.630 38.460 0.075 0.000 1.541 162 Y HN 0.468 nan 8.280 nan 0.000 0.640 163 N N -0.375 118.402 118.700 0.129 0.000 2.708 163 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 163 N C 0.462 176.048 175.510 0.126 0.000 1.097 163 N CA 1.277 54.402 53.050 0.125 0.000 0.710 163 N CB -1.052 37.538 38.487 0.173 0.000 1.032 163 N HN 0.739 nan 8.380 nan 0.000 0.551 164 L N -1.175 120.121 121.223 0.121 0.000 2.478 164 L HA 0.204 4.544 4.340 -0.000 0.000 0.223 164 L C 1.456 178.371 176.870 0.074 0.000 1.140 164 L CA 0.674 55.575 54.840 0.102 0.000 0.842 164 L CB -0.481 41.646 42.059 0.113 0.000 0.953 164 L HN 0.527 nan 8.230 nan 0.000 0.452 165 G N -0.134 108.705 108.800 0.066 0.000 2.570 165 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 165 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 165 G C -0.597 174.322 174.900 0.033 0.000 1.257 165 G CA -0.780 44.352 45.100 0.053 0.000 0.846 165 G HN 0.087 nan 8.290 nan 0.000 0.627 166 Q N -0.022 119.792 119.800 0.024 0.000 2.308 166 Q HA 0.351 4.691 4.340 -0.000 0.000 0.313 166 Q C -0.074 175.936 176.000 0.016 0.000 1.075 166 Q CA 1.177 56.987 55.803 0.012 0.000 0.995 166 Q CB 0.079 28.825 28.738 0.013 0.000 1.107 166 Q HN 0.603 nan 8.270 nan 0.000 0.380 167 T N 5.186 119.746 114.554 0.009 0.000 2.876 167 T HA 0.547 4.897 4.350 -0.000 0.000 0.289 167 T C -0.719 173.985 174.700 0.007 0.000 1.014 167 T CA -0.658 61.451 62.100 0.015 0.000 0.986 167 T CB 0.881 69.762 68.868 0.022 0.000 1.021 167 T HN 0.427 nan 8.240 nan 0.000 0.458 168 I N 3.766 124.343 120.570 0.012 0.000 2.406 168 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 168 I C 0.655 176.776 176.117 0.006 0.000 0.999 168 I CA -0.695 60.609 61.300 0.007 0.000 1.124 168 I CB 1.326 39.336 38.000 0.018 0.000 1.289 168 I HN 0.761 nan 8.210 nan 0.000 0.441 169 T N 2.878 117.427 114.554 -0.009 0.000 2.924 169 T HA 0.585 4.935 4.350 -0.000 0.000 0.291 169 T C -0.547 174.130 174.700 -0.038 0.000 1.045 169 T CA -0.815 61.278 62.100 -0.012 0.000 1.015 169 T CB 3.001 71.862 68.868 -0.011 0.000 1.103 169 T HN 0.533 nan 8.240 nan 0.000 0.496 170 Q N 0.388 120.162 119.800 -0.043 0.000 2.353 170 Q HA 0.671 5.011 4.340 -0.000 0.000 0.268 170 Q C -0.643 175.310 176.000 -0.078 0.000 1.045 170 Q CA -0.563 55.185 55.803 -0.090 0.000 0.811 170 Q CB 1.785 30.467 28.738 -0.094 0.000 1.305 170 Q HN 1.181 nan 8.270 nan 0.000 0.447 171 G N 2.443 111.180 108.800 -0.105 0.000 2.677 171 G HA2 0.604 4.564 3.960 -0.000 0.000 0.283 171 G HA3 0.604 4.564 3.960 -0.000 0.000 0.283 171 G C -1.175 173.674 174.900 -0.084 0.000 1.221 171 G CA -0.249 44.806 45.100 -0.076 0.000 0.851 171 G HN 0.729 nan 8.290 nan 0.000 0.504 172 I N -2.322 118.214 120.570 -0.057 0.000 3.174 172 I HA 0.683 4.853 4.170 -0.000 0.000 0.313 172 I C -0.920 175.179 176.117 -0.031 0.000 1.155 172 I CA -1.460 59.815 61.300 -0.042 0.000 0.977 172 I CB 2.342 40.330 38.000 -0.021 0.000 1.248 172 I HN 0.391 nan 8.210 nan 0.000 0.453 173 I N 2.441 123.004 120.570 -0.011 0.000 2.452 173 I HA 0.119 4.289 4.170 -0.000 0.000 0.287 173 I C 0.877 176.999 176.117 0.008 0.000 1.079 173 I CA 0.275 61.577 61.300 0.004 0.000 1.387 173 I CB 1.525 39.541 38.000 0.027 0.000 1.404 173 I HN 0.682 nan 8.210 nan 0.000 0.522 174 S N 4.843 120.540 115.700 -0.005 0.000 2.458 174 S HA 0.315 4.785 4.470 -0.000 0.000 0.223 174 S C 0.494 175.109 174.600 0.025 0.000 1.019 174 S CA 0.166 58.365 58.200 -0.001 0.000 0.937 174 S CB 0.309 63.491 63.200 -0.031 0.000 0.788 174 S HN 0.790 nan 8.310 nan 0.000 0.511 175 A N 1.053 123.898 122.820 0.041 0.000 2.605 175 A HA 0.578 4.898 4.320 -0.000 0.000 0.294 175 A C -0.762 176.873 177.584 0.086 0.000 1.062 175 A CA -0.743 51.334 52.037 0.067 0.000 0.682 175 A CB 0.781 19.831 19.000 0.083 0.000 1.278 175 A HN 0.156 nan 8.150 nan 0.000 0.410 176 T N -0.055 114.549 114.554 0.082 0.000 3.060 176 T HA 0.669 5.019 4.350 -0.000 0.000 0.367 176 T C 0.578 175.322 174.700 0.072 0.000 1.229 176 T CA 0.323 62.470 62.100 0.079 0.000 1.104 176 T CB 0.137 69.045 68.868 0.065 0.000 1.083 176 T HN 2.661 nan 8.240 nan 0.000 0.524 177 G N 2.640 111.498 108.800 0.096 0.000 2.860 177 G HA2 0.006 3.966 3.960 -0.000 0.000 0.553 177 G HA3 0.006 3.966 3.960 -0.000 0.000 0.553 177 G C -1.019 173.926 174.900 0.076 0.000 1.439 177 G CA -1.151 43.995 45.100 0.077 0.000 0.879 177 G HN 0.849 nan 8.290 nan 0.000 0.545 178 R N -0.436 120.099 120.500 0.058 0.000 2.725 178 R HA 0.523 4.863 4.340 -0.000 0.000 0.277 178 R C 1.571 177.886 176.300 0.025 0.000 0.987 178 R CA -0.400 55.729 56.100 0.049 0.000 0.901 178 R CB 1.309 31.644 30.300 0.058 0.000 1.207 178 R HN 0.848 nan 8.270 nan 0.000 0.463 179 I N -1.726 118.856 120.570 0.021 0.000 2.585 179 I HA 0.274 4.444 4.170 -0.000 0.000 0.254 179 I C 1.012 177.133 176.117 0.007 0.000 1.129 179 I CA 0.506 61.812 61.300 0.010 0.000 1.455 179 I CB -0.033 37.972 38.000 0.010 0.000 1.111 179 I HN 0.425 nan 8.210 nan 0.000 0.433 180 G N 1.682 110.488 108.800 0.011 0.000 2.557 180 G HA2 0.585 4.545 3.960 -0.000 0.000 0.302 180 G HA3 0.585 4.545 3.960 -0.000 0.000 0.302 180 G C -0.489 174.414 174.900 0.006 0.000 1.311 180 G CA -0.890 44.214 45.100 0.007 0.000 1.030 180 G HN 0.141 nan 8.290 nan 0.000 0.509 181 L N 1.033 122.258 121.223 0.002 0.000 2.455 181 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 181 L C 0.270 177.140 176.870 0.000 0.000 1.174 181 L CA -0.242 54.597 54.840 -0.001 0.000 0.869 181 L CB 0.384 42.440 42.059 -0.004 0.000 1.130 181 L HN 0.834 nan 8.230 nan 0.000 0.474 182 N N 1.772 120.469 118.700 -0.005 0.000 2.647 182 N HA 0.456 5.196 4.740 -0.000 0.000 0.266 182 N C -2.456 173.030 175.510 -0.039 0.000 1.373 182 N CA -1.505 51.539 53.050 -0.010 0.000 0.807 182 N CB 1.180 39.670 38.487 0.006 0.000 1.513 182 N HN 0.044 nan 8.380 nan 0.000 0.505 183 P HA -0.141 nan 4.420 nan 0.000 0.222 183 P C 0.839 178.028 177.300 -0.186 0.000 1.142 183 P CA 1.478 64.514 63.100 -0.107 0.000 0.788 183 P CB -0.037 31.598 31.700 -0.110 0.000 0.767 184 T N -5.512 108.916 114.554 -0.210 0.000 3.067 184 T HA 0.179 4.528 4.350 -0.000 0.000 0.261 184 T C 1.714 176.371 174.700 -0.071 0.000 1.110 184 T CA 0.768 62.699 62.100 -0.283 0.000 1.113 184 T CB -0.911 67.738 68.868 -0.365 0.000 0.917 184 T HN 0.214 nan 8.240 nan 0.000 0.499 185 G N 1.393 110.170 108.800 -0.038 0.000 2.184 185 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 185 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 185 G C 0.189 175.095 174.900 0.011 0.000 0.975 185 G CA 0.349 45.443 45.100 -0.011 0.000 0.642 185 G HN 0.751 nan 8.290 nan 0.000 0.536 186 R N -1.500 119.030 120.500 0.049 0.000 2.905 186 R HA 0.623 4.962 4.340 -0.000 0.000 0.260 186 R C 0.278 176.581 176.300 0.005 0.000 1.086 186 R CA -0.850 55.247 56.100 -0.005 0.000 0.978 186 R CB 0.662 30.897 30.300 -0.108 0.000 1.215 186 R HN 0.080 nan 8.270 nan 0.000 0.480 187 Q N 0.366 120.129 119.800 -0.061 0.000 2.185 187 Q HA 0.077 4.417 4.340 -0.000 0.000 0.234 187 Q C 0.039 176.012 176.000 -0.045 0.000 0.819 187 Q CA 0.315 56.100 55.803 -0.029 0.000 0.961 187 Q CB 0.540 29.257 28.738 -0.036 0.000 1.140 187 Q HN 0.564 nan 8.270 nan 0.000 0.492 188 N N -0.628 117.990 118.700 -0.138 0.000 2.235 188 N HA 0.119 4.859 4.740 -0.000 0.000 0.231 188 N C -0.482 174.965 175.510 -0.106 0.000 1.177 188 N CA -0.292 52.679 53.050 -0.132 0.000 0.874 188 N CB -0.136 38.241 38.487 -0.184 0.000 1.097 188 N HN -0.143 nan 8.380 nan 0.000 0.518 189 F N 1.129 121.083 119.950 0.006 0.000 2.471 189 F HA 0.280 4.807 4.527 -0.000 0.000 0.353 189 F C 1.021 176.884 175.800 0.105 0.000 1.113 189 F CA -0.542 57.492 58.000 0.058 0.000 1.262 189 F CB 0.576 39.616 39.000 0.067 0.000 1.146 189 F HN -0.061 nan 8.300 nan 0.000 0.578 190 L N 2.984 124.428 121.223 0.368 0.000 2.357 190 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 190 L C -0.193 176.824 176.870 0.244 0.000 1.080 190 L CA -0.462 54.514 54.840 0.226 0.000 0.803 190 L CB 1.411 43.564 42.059 0.157 0.000 1.174 190 L HN 0.564 nan 8.230 nan 0.000 0.443 191 Q N 1.398 121.269 119.800 0.119 0.000 2.365 191 Q HA 0.521 4.860 4.340 -0.000 0.000 0.269 191 Q C -1.189 174.755 176.000 -0.093 0.000 1.061 191 Q CA -0.410 55.356 55.803 -0.061 0.000 0.816 191 Q CB 2.469 31.182 28.738 -0.042 0.000 1.325 191 Q HN 0.611 nan 8.270 nan 0.000 0.446 192 T N 0.426 114.871 114.554 -0.182 0.000 2.894 192 T HA 0.222 4.572 4.350 -0.000 0.000 0.309 192 T C -0.909 173.709 174.700 -0.137 0.000 1.208 192 T CA -0.549 61.482 62.100 -0.115 0.000 1.016 192 T CB 1.108 69.931 68.868 -0.076 0.000 1.192 192 T HN 0.762 nan 8.240 nan 0.000 0.491 193 D N 1.592 121.938 120.400 -0.090 0.000 2.388 193 D HA 0.267 4.907 4.640 -0.000 0.000 0.221 193 D C 0.597 176.860 176.300 -0.062 0.000 1.133 193 D CA -0.343 53.610 54.000 -0.078 0.000 0.831 193 D CB -0.083 40.685 40.800 -0.054 0.000 0.962 193 D HN 0.598 nan 8.370 nan 0.000 0.502 194 A N 0.591 123.372 122.820 -0.065 0.000 2.444 194 A HA 0.330 4.650 4.320 -0.000 0.000 0.273 194 A C 0.601 178.158 177.584 -0.045 0.000 1.136 194 A CA -0.381 51.624 52.037 -0.054 0.000 0.799 194 A CB 0.062 19.027 19.000 -0.058 0.000 1.081 194 A HN 0.150 nan 8.150 nan 0.000 0.509 195 S N 2.474 118.156 115.700 -0.030 0.000 2.885 195 S HA 0.067 4.537 4.470 -0.000 0.000 0.334 195 S C 0.207 174.797 174.600 -0.017 0.000 1.224 195 S CA 0.439 58.629 58.200 -0.017 0.000 1.080 195 S CB -0.491 62.710 63.200 0.001 0.000 0.801 195 S HN 0.461 nan 8.310 nan 0.000 0.510 196 I N 4.632 125.191 120.570 -0.018 0.000 2.404 196 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 196 I C 0.336 176.442 176.117 -0.018 0.000 0.992 196 I CA -0.511 60.776 61.300 -0.021 0.000 1.149 196 I CB 1.521 39.512 38.000 -0.015 0.000 1.315 196 I HN 0.510 nan 8.210 nan 0.000 0.446 197 N N 2.343 121.006 118.700 -0.062 0.000 2.509 197 N HA 0.209 4.949 4.740 -0.000 0.000 0.280 197 N C -0.751 174.625 175.510 -0.223 0.000 1.306 197 N CA -0.741 52.235 53.050 -0.123 0.000 0.782 197 N CB 1.462 39.848 38.487 -0.168 0.000 1.493 197 N HN 0.544 nan 8.380 nan 0.000 0.498 198 H N -0.399 118.439 119.070 -0.387 0.000 3.107 198 H HA 0.242 4.798 4.556 -0.000 0.000 0.301 198 H C 1.184 176.277 175.328 -0.392 0.000 0.981 198 H CA 2.108 57.961 56.048 -0.325 0.000 1.443 198 H CB -0.216 29.371 29.762 -0.291 0.000 1.479 198 H HN 0.839 nan 8.280 nan 0.000 0.564 199 G N 3.611 111.965 108.800 -0.743 0.000 2.352 199 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.204 199 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.204 199 G C 1.274 175.994 174.900 -0.301 0.000 1.004 199 G CA 0.277 45.052 45.100 -0.543 0.000 0.648 199 G HN 0.617 nan 8.290 nan 0.000 0.491 200 N N 0.928 119.492 118.700 -0.227 0.000 2.331 200 N HA 0.197 4.936 4.740 -0.000 0.000 0.180 200 N C 1.088 176.544 175.510 -0.090 0.000 1.019 200 N CA 0.842 53.816 53.050 -0.128 0.000 0.881 200 N CB 0.047 38.482 38.487 -0.087 0.000 0.972 200 N HN 0.337 nan 8.380 nan 0.000 0.435 201 S N -0.531 115.114 115.700 -0.091 0.000 2.593 201 S HA 0.206 4.676 4.470 -0.000 0.000 0.300 201 S C 1.343 175.922 174.600 -0.035 0.000 1.267 201 S CA 0.873 59.052 58.200 -0.035 0.000 1.065 201 S CB 0.113 63.305 63.200 -0.013 0.000 0.807 201 S HN 0.627 nan 8.310 nan 0.000 0.499 202 G N 2.655 111.453 108.800 -0.004 0.000 2.199 202 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.254 202 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.254 202 G C 0.441 175.335 174.900 -0.009 0.000 0.982 202 G CA 0.028 45.125 45.100 -0.005 0.000 0.632 202 G HN 1.109 nan 8.290 nan 0.000 0.529 203 G N -0.074 108.715 108.800 -0.019 0.000 2.588 203 G HA2 0.744 4.704 3.960 -0.000 0.000 0.281 203 G HA3 0.744 4.704 3.960 -0.000 0.000 0.281 203 G C 0.345 175.245 174.900 0.000 0.000 1.236 203 G CA 0.453 45.542 45.100 -0.019 0.000 0.969 203 G HN 1.512 nan 8.290 nan 0.000 0.504 204 A N -1.117 121.702 122.820 -0.002 0.000 2.295 204 A HA 0.691 5.011 4.320 -0.000 0.000 0.318 204 A C -0.945 176.639 177.584 -0.000 0.000 1.134 204 A CA -0.476 51.564 52.037 0.005 0.000 0.827 204 A CB 1.497 20.496 19.000 -0.002 0.000 1.136 204 A HN 0.904 nan 8.150 nan 0.000 0.493 205 L N 2.585 123.813 121.223 0.008 0.000 2.376 205 L HA 0.680 5.020 4.340 -0.000 0.000 0.275 205 L C -0.461 176.402 176.870 -0.012 0.000 0.987 205 L CA -0.360 54.480 54.840 -0.001 0.000 0.828 205 L CB 1.745 43.816 42.059 0.020 0.000 1.249 205 L HN 0.849 nan 8.230 nan 0.000 0.409 206 V N 1.919 121.813 119.914 -0.033 0.000 3.074 206 V HA 0.774 4.894 4.120 -0.000 0.000 0.314 206 V C -0.444 175.615 176.094 -0.058 0.000 1.117 206 V CA -0.740 61.531 62.300 -0.049 0.000 1.014 206 V CB 1.853 33.648 31.823 -0.047 0.000 1.057 206 V HN 0.896 nan 8.190 nan 0.000 0.438 207 N N 0.694 119.359 118.700 -0.059 0.000 2.476 207 N HA 0.291 5.031 4.740 -0.000 0.000 0.287 207 N C 1.193 176.680 175.510 -0.038 0.000 1.262 207 N CA -0.035 52.983 53.050 -0.054 0.000 0.980 207 N CB 0.365 38.829 38.487 -0.039 0.000 1.163 207 N HN 0.959 nan 8.380 nan 0.000 0.592 208 S N -1.155 114.540 115.700 -0.008 0.000 2.465 208 S HA -0.082 4.388 4.470 -0.000 0.000 0.241 208 S C 1.354 176.007 174.600 0.088 0.000 1.000 208 S CA 0.592 58.849 58.200 0.095 0.000 0.964 208 S CB -0.806 62.519 63.200 0.207 0.000 0.763 208 S HN 0.529 nan 8.310 nan 0.000 0.512 209 L N 0.389 121.632 121.223 0.033 0.000 2.567 209 L HA 0.352 4.692 4.340 -0.000 0.000 0.225 209 L C 1.930 178.800 176.870 -0.001 0.000 1.119 209 L CA 0.365 55.215 54.840 0.017 0.000 0.871 209 L CB -0.642 41.415 42.059 -0.003 0.000 1.036 209 L HN 0.570 nan 8.230 nan 0.000 0.459 210 G N 0.402 109.196 108.800 -0.010 0.000 2.157 210 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 210 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 210 G C 0.011 174.878 174.900 -0.055 0.000 0.982 210 G CA -0.321 44.766 45.100 -0.022 0.000 0.650 210 G HN 0.425 nan 8.290 nan 0.000 0.527 211 E N 0.061 120.212 120.200 -0.081 0.000 2.313 211 E HA 0.518 4.868 4.350 -0.000 0.000 0.276 211 E C 0.812 177.304 176.600 -0.179 0.000 1.031 211 E CA -0.814 55.498 56.400 -0.146 0.000 0.857 211 E CB 1.507 31.104 29.700 -0.172 0.000 1.040 211 E HN 0.254 nan 8.360 nan 0.000 0.408 215 I N 1.986 122.615 120.570 0.098 0.000 2.382 215 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 215 I C -0.412 175.757 176.117 0.088 0.000 1.002 215 I CA -1.433 59.912 61.300 0.075 0.000 1.135 215 I CB 0.927 38.965 38.000 0.063 0.000 1.288 215 I HN 0.313 nan 8.210 nan 0.000 0.448 216 N N 4.491 123.230 118.700 0.066 0.000 2.454 216 N HA 0.118 4.858 4.740 -0.000 0.000 0.254 216 N C 0.653 176.216 175.510 0.087 0.000 1.228 216 N CA 0.196 53.290 53.050 0.073 0.000 0.900 216 N CB 1.101 39.608 38.487 0.033 0.000 1.089 216 N HN 0.679 nan 8.380 nan 0.000 0.449 217 T N -1.454 113.174 114.554 0.124 0.000 2.888 217 T HA 0.492 4.842 4.350 -0.000 0.000 0.283 217 T C 0.803 175.571 174.700 0.114 0.000 1.013 217 T CA -0.895 61.285 62.100 0.133 0.000 0.938 217 T CB 0.298 69.264 68.868 0.163 0.000 1.298 217 T HN 0.252 nan 8.240 nan 0.000 0.580 218 L N 2.191 123.495 121.223 0.134 0.000 2.483 218 L HA 0.237 4.577 4.340 -0.000 0.000 0.276 218 L C 1.047 177.998 176.870 0.135 0.000 1.213 218 L CA -0.623 54.292 54.840 0.126 0.000 0.843 218 L CB 0.210 42.354 42.059 0.141 0.000 1.107 218 L HN 0.910 nan 8.230 nan 0.000 0.487 219 S N 1.788 117.558 115.700 0.117 0.000 2.528 219 S HA 0.137 4.607 4.470 -0.000 0.000 0.277 219 S C -0.249 174.484 174.600 0.222 0.000 1.297 219 S CA -0.682 57.600 58.200 0.137 0.000 1.052 219 S CB 0.612 63.855 63.200 0.071 0.000 0.917 219 S HN 0.390 nan 8.310 nan 0.000 0.492 220 F N 3.746 123.748 119.950 0.087 0.000 2.662 220 F HA 0.205 4.732 4.527 -0.000 0.000 0.343 220 F C 0.467 176.301 175.800 0.056 0.000 1.302 220 F CA -1.477 56.583 58.000 0.101 0.000 1.142 220 F CB -0.981 38.137 39.000 0.198 0.000 1.524 220 F HN 0.673 nan 8.300 nan 0.000 0.668 221 D N 3.347 123.784 120.400 0.063 0.000 2.162 221 D HA -0.042 4.598 4.640 -0.000 0.000 0.203 221 D C 0.272 176.451 176.300 -0.201 0.000 0.967 221 D CA 1.170 55.120 54.000 -0.084 0.000 0.840 221 D CB 0.323 41.129 40.800 0.010 0.000 0.972 221 D HN 0.429 nan 8.370 nan 0.000 0.482 222 K N -0.010 120.289 120.400 -0.169 0.000 2.498 222 K HA 0.332 4.652 4.320 -0.000 0.000 0.254 222 K C -0.441 176.113 176.600 -0.076 0.000 0.933 222 K CA -0.485 55.714 56.287 -0.146 0.000 0.806 222 K CB 3.089 35.567 32.500 -0.036 0.000 1.301 222 K HN -0.198 nan 8.250 nan 0.000 0.432 227 E N 0.152 120.338 120.200 -0.023 0.000 2.435 227 E HA 0.429 4.779 4.350 -0.000 0.000 0.256 227 E C -0.248 176.301 176.600 -0.085 0.000 1.245 227 E CA 0.401 56.776 56.400 -0.043 0.000 0.989 227 E CB 0.623 30.302 29.700 -0.034 0.000 0.983 227 E HN 0.314 nan 8.360 nan 0.000 0.480 228 T N 2.321 116.820 114.554 -0.092 0.000 2.801 228 T HA 0.267 4.617 4.350 -0.000 0.000 0.306 228 T C -2.327 172.276 174.700 -0.162 0.000 1.020 228 T CA -2.168 59.852 62.100 -0.134 0.000 0.948 228 T CB 0.325 69.140 68.868 -0.088 0.000 0.962 228 T HN 0.188 nan 8.240 nan 0.000 0.465 229 P HA 0.184 nan 4.420 nan 0.000 0.266 229 P C -0.554 176.649 177.300 -0.162 0.000 1.195 229 P CA -0.023 62.918 63.100 -0.266 0.000 0.768 229 P CB 0.702 32.048 31.700 -0.590 0.000 0.838 230 E N 0.571 120.715 120.200 -0.092 0.000 2.210 230 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 230 E C 0.299 176.872 176.600 -0.046 0.000 0.883 230 E CA -0.646 55.719 56.400 -0.059 0.000 0.761 230 E CB 0.860 30.535 29.700 -0.041 0.000 1.156 230 E HN 0.739 nan 8.360 nan 0.000 0.412 231 G N 4.462 113.235 108.800 -0.046 0.000 2.273 231 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.280 231 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.280 231 G C -0.134 174.720 174.900 -0.076 0.000 1.047 231 G CA 0.484 45.553 45.100 -0.052 0.000 0.869 231 G HN 0.496 nan 8.290 nan 0.000 0.502 232 I N 0.669 121.191 120.570 -0.080 0.000 2.476 232 I HA 0.599 4.769 4.170 -0.000 0.000 0.281 232 I C 0.667 176.630 176.117 -0.256 0.000 1.040 232 I CA -0.252 60.958 61.300 -0.151 0.000 1.094 232 I CB 1.629 39.655 38.000 0.044 0.000 1.219 232 I HN 0.243 nan 8.210 nan 0.000 0.450 233 G N 4.744 113.247 108.800 -0.494 0.000 2.658 233 G HA2 0.833 4.793 3.960 -0.000 0.000 0.292 233 G HA3 0.833 4.793 3.960 -0.000 0.000 0.292 233 G C -1.512 172.908 174.900 -0.800 0.000 1.320 233 G CA -0.392 44.441 45.100 -0.444 0.000 0.933 233 G HN 0.248 nan 8.290 nan 0.000 0.476 234 F N -0.662 119.257 119.950 -0.051 0.000 2.629 234 F HA 0.842 5.369 4.527 -0.000 0.000 0.316 234 F C 0.382 176.196 175.800 0.023 0.000 1.081 234 F CA -0.640 57.310 58.000 -0.083 0.000 0.954 234 F CB 2.694 41.469 39.000 -0.376 0.000 1.337 234 F HN 0.770 nan 8.300 nan 0.000 0.474 235 A N 1.300 124.326 122.820 0.343 0.000 2.594 235 A HA 0.766 5.086 4.320 -0.000 0.000 0.295 235 A C -1.810 175.979 177.584 0.342 0.000 1.071 235 A CA -0.651 51.553 52.037 0.278 0.000 0.685 235 A CB 1.252 20.348 19.000 0.160 0.000 1.285 235 A HN 0.518 nan 8.150 nan 0.000 0.405 236 I N 2.710 123.414 120.570 0.223 0.000 2.371 236 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 236 I C -2.019 174.134 176.117 0.060 0.000 1.028 236 I CA -2.136 59.222 61.300 0.097 0.000 1.345 236 I CB 0.566 38.590 38.000 0.040 0.000 1.407 236 I HN 0.374 nan 8.210 nan 0.000 0.501 237 P HA -0.041 nan 4.420 nan 0.000 0.266 237 P C 0.897 178.153 177.300 -0.074 0.000 1.195 237 P CA -0.042 63.037 63.100 -0.035 0.000 0.768 237 P CB 0.292 31.916 31.700 -0.127 0.000 0.838 238 F N 3.132 123.075 119.950 -0.012 0.000 2.154 238 F HA -0.274 4.253 4.527 -0.000 0.000 0.301 238 F C 2.045 177.830 175.800 -0.025 0.000 1.087 238 F CA 1.571 59.561 58.000 -0.017 0.000 1.274 238 F CB -1.613 37.377 39.000 -0.016 0.000 1.009 238 F HN 0.222 nan 8.300 nan 0.000 0.485 239 Q N 1.672 120.830 119.800 -1.070 0.000 2.124 239 Q HA -0.204 4.135 4.340 -0.000 0.000 0.202 239 Q C 2.415 178.249 176.000 -0.276 0.000 0.977 239 Q CA 1.998 57.415 55.803 -0.643 0.000 0.850 239 Q CB -1.390 26.920 28.738 -0.713 0.000 0.901 239 Q HN 0.690 nan 8.270 nan 0.000 0.429 240 L N 0.382 121.454 121.223 -0.252 0.000 2.093 240 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 240 L C 2.372 179.181 176.870 -0.101 0.000 1.085 240 L CA 1.210 55.955 54.840 -0.160 0.000 0.755 240 L CB -0.380 41.581 42.059 -0.164 0.000 0.904 240 L HN 0.285 nan 8.230 nan 0.000 0.435 241 A N -1.212 121.568 122.820 -0.067 0.000 2.015 241 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 241 A C 2.177 179.756 177.584 -0.009 0.000 1.163 241 A CA 1.957 53.982 52.037 -0.020 0.000 0.646 241 A CB -0.716 18.300 19.000 0.027 0.000 0.806 241 A HN 0.440 nan 8.150 nan 0.000 0.448 242 T N -0.107 114.449 114.554 0.003 0.000 2.812 242 T HA -0.084 4.266 4.350 -0.000 0.000 0.264 242 T C 1.934 176.616 174.700 -0.029 0.000 1.042 242 T CA 1.622 63.728 62.100 0.010 0.000 1.140 242 T CB -0.135 68.764 68.868 0.053 0.000 0.870 242 T HN 0.543 nan 8.240 nan 0.000 0.445 243 K N 0.296 120.667 120.400 -0.048 0.000 2.026 243 K HA 0.002 4.322 4.320 -0.000 0.000 0.208 243 K C 1.084 177.648 176.600 -0.061 0.000 1.048 243 K CA 0.638 56.891 56.287 -0.058 0.000 0.929 243 K CB -0.173 32.285 32.500 -0.069 0.000 0.713 243 K HN 0.222 nan 8.250 nan 0.000 0.439 247 K N 1.159 121.509 120.400 -0.084 0.000 2.026 247 K HA 0.058 4.378 4.320 -0.000 0.000 0.208 247 K C 2.201 178.758 176.600 -0.072 0.000 1.048 247 K CA 0.846 57.091 56.287 -0.070 0.000 0.929 247 K CB 0.029 32.494 32.500 -0.058 0.000 0.713 247 K HN 0.111 nan 8.250 nan 0.000 0.439 248 L N 0.873 122.051 121.223 -0.076 0.000 2.083 248 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 248 L C 2.340 179.161 176.870 -0.082 0.000 1.083 248 L CA 1.007 55.807 54.840 -0.066 0.000 0.752 248 L CB -0.405 41.620 42.059 -0.056 0.000 0.899 248 L HN 0.197 nan 8.230 nan 0.000 0.433 249 I N 0.051 120.535 120.570 -0.145 0.000 2.142 249 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 249 I C 2.912 178.961 176.117 -0.113 0.000 1.078 249 I CA 1.618 62.798 61.300 -0.200 0.000 1.343 249 I CB -0.328 37.416 38.000 -0.425 0.000 1.046 249 I HN 0.349 nan 8.210 nan 0.000 0.405 250 R N 0.609 121.049 120.500 -0.100 0.000 2.062 250 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 250 R C 1.132 177.408 176.300 -0.039 0.000 1.128 250 R CA 1.382 57.446 56.100 -0.060 0.000 0.960 250 R CB -0.404 29.862 30.300 -0.057 0.000 0.855 250 R HN 0.259 nan 8.270 nan 0.000 0.432 251 D N -0.072 120.303 120.400 -0.041 0.000 2.626 251 D HA 0.400 5.040 4.640 -0.000 0.000 0.260 251 D C 0.627 176.913 176.300 -0.024 0.000 1.281 251 D CA 0.977 54.960 54.000 -0.029 0.000 1.098 251 D CB -0.352 40.429 40.800 -0.031 0.000 0.923 251 D HN 0.400 nan 8.370 nan 0.000 0.233 252 G N 0.000 108.785 108.800 -0.025 0.000 5.446 252 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 252 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 252 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925