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 1jd2_1_R DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQG GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYKEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.750 174.700 0.083 0.000 1.109 1 T CA 0.000 62.146 62.100 0.076 0.000 1.349 1 T CB 0.000 68.899 68.868 0.051 0.000 0.612 2 T N 2.826 117.425 114.554 0.074 0.000 2.879 2 T HA 0.823 5.173 4.350 0.000 0.000 0.290 2 T C -0.414 174.322 174.700 0.059 0.000 0.993 2 T CA -0.870 61.270 62.100 0.067 0.000 0.975 2 T CB 1.715 70.631 68.868 0.080 0.000 0.981 2 T HN 0.891 nan 8.240 nan 0.000 0.439 3 T N 1.658 116.242 114.554 0.049 0.000 2.933 3 T HA 0.786 5.136 4.350 0.000 0.000 0.305 3 T C -1.233 173.503 174.700 0.059 0.000 1.092 3 T CA -1.039 61.101 62.100 0.067 0.000 1.008 3 T CB 1.621 70.534 68.868 0.076 0.000 1.102 3 T HN 0.576 nan 8.240 nan 0.000 0.469 4 L N -0.343 120.938 121.223 0.097 0.000 2.466 4 L HA 1.028 5.368 4.340 0.000 0.000 0.258 4 L C -1.399 175.591 176.870 0.200 0.000 0.973 4 L CA -1.508 53.411 54.840 0.132 0.000 0.826 4 L CB 0.941 43.067 42.059 0.113 0.000 1.372 4 L HN 1.264 nan 8.230 nan 0.000 0.409 5 A N 2.914 125.886 122.820 0.252 0.000 2.455 5 A HA 0.939 5.259 4.320 0.000 0.000 0.300 5 A C -1.341 176.427 177.584 0.306 0.000 1.040 5 A CA -0.390 51.770 52.037 0.206 0.000 0.697 5 A CB 1.551 20.658 19.000 0.178 0.000 1.265 5 A HN 1.159 nan 8.150 nan 0.000 0.407 6 F N -0.522 119.497 119.950 0.114 0.000 2.645 6 F HA 0.844 5.371 4.527 0.000 0.000 0.310 6 F C -0.621 175.277 175.800 0.162 0.000 1.102 6 F CA -0.995 57.055 58.000 0.084 0.000 0.952 6 F CB 1.441 40.471 39.000 0.051 0.000 1.326 6 F HN 0.607 nan 8.300 nan 0.000 0.456 7 R N 1.783 122.508 120.500 0.375 0.000 2.540 7 R HA 0.807 5.147 4.340 0.000 0.000 0.287 7 R C -1.416 175.099 176.300 0.358 0.000 0.980 7 R CA -0.598 55.657 56.100 0.257 0.000 0.966 7 R CB 1.697 32.088 30.300 0.152 0.000 1.106 7 R HN 0.863 nan 8.270 nan 0.000 0.480 8 F N -1.143 118.603 119.950 -0.341 0.000 3.332 8 F HA 0.158 4.685 4.527 0.000 0.000 0.327 8 F C 0.777 176.008 175.800 -0.948 0.000 1.128 8 F CA -1.029 56.465 58.000 -0.843 0.000 0.854 8 F CB 0.634 39.405 39.000 -0.383 0.000 1.500 8 F HN 0.373 nan 8.300 nan 0.000 0.485 9 Q N 1.381 120.566 119.800 -1.026 0.000 1.914 9 Q HA -0.147 4.193 4.340 0.000 0.000 0.222 9 Q C 1.473 177.089 176.000 -0.641 0.000 1.031 9 Q CA 2.714 58.141 55.803 -0.628 0.000 0.886 9 Q CB -1.246 27.396 28.738 -0.160 0.000 0.982 9 Q HN 1.073 nan 8.270 nan 0.000 0.417 10 G N 0.051 108.381 108.800 -0.783 0.000 3.414 10 G HA2 0.410 4.370 3.960 0.000 0.000 0.258 10 G HA3 0.410 4.370 3.960 0.000 0.000 0.258 10 G C 0.344 174.968 174.900 -0.460 0.000 1.348 10 G CA 0.632 45.475 45.100 -0.428 0.000 1.319 10 G HN 0.825 nan 8.290 nan 0.000 0.555 11 G N -0.409 107.940 108.800 -0.752 0.000 2.337 11 G HA2 -0.080 3.880 3.960 0.000 0.000 0.197 11 G HA3 -0.080 3.880 3.960 0.000 0.000 0.197 11 G C -0.783 173.839 174.900 -0.463 0.000 1.238 11 G CA -0.617 44.230 45.100 -0.421 0.000 1.119 11 G HN 0.437 nan 8.290 nan 0.000 0.514 12 I N 0.791 121.311 120.570 -0.083 0.000 2.646 12 I HA 0.560 4.730 4.170 0.000 0.000 0.299 12 I C -0.314 175.840 176.117 0.063 0.000 1.036 12 I CA -1.083 60.213 61.300 -0.007 0.000 1.074 12 I CB 1.863 39.861 38.000 -0.003 0.000 1.258 12 I HN 0.331 nan 8.210 nan 0.000 0.430 13 I N 5.133 125.573 120.570 -0.216 0.000 2.474 13 I HA 0.527 4.697 4.170 0.000 0.000 0.294 13 I C -0.436 175.552 176.117 -0.216 0.000 1.005 13 I CA -0.756 60.335 61.300 -0.348 0.000 1.113 13 I CB 1.870 39.212 38.000 -1.097 0.000 1.289 13 I HN 0.144 nan 8.210 nan 0.000 0.436 14 V N 4.411 124.331 119.914 0.010 0.000 2.668 14 V HA 0.835 4.955 4.120 0.000 0.000 0.304 14 V C -0.302 175.897 176.094 0.176 0.000 1.071 14 V CA -0.524 61.834 62.300 0.098 0.000 0.894 14 V CB 1.854 33.740 31.823 0.105 0.000 1.008 14 V HN 0.937 nan 8.190 nan 0.000 0.425 15 A N 4.071 126.988 122.820 0.161 0.000 2.539 15 A HA 1.040 5.360 4.320 0.000 0.000 0.296 15 A C -0.959 176.711 177.584 0.142 0.000 1.073 15 A CA -0.411 51.726 52.037 0.168 0.000 0.700 15 A CB 2.373 21.456 19.000 0.138 0.000 1.296 15 A HN 1.886 nan 8.150 nan 0.000 0.405 16 V N -0.694 119.301 119.914 0.136 0.000 3.216 16 V HA 0.750 4.870 4.120 0.000 0.000 0.302 16 V C -0.607 175.543 176.094 0.093 0.000 1.286 16 V CA -0.438 61.926 62.300 0.107 0.000 1.048 16 V CB 1.804 33.691 31.823 0.106 0.000 1.081 16 V HN 1.123 nan 8.190 nan 0.000 0.442 17 D N 1.402 121.846 120.400 0.073 0.000 2.453 17 D HA 0.423 5.063 4.640 0.000 0.000 0.282 17 D C 0.292 176.625 176.300 0.055 0.000 1.222 17 D CA 0.259 54.295 54.000 0.059 0.000 1.079 17 D CB 1.683 42.511 40.800 0.046 0.000 1.128 17 D HN 1.407 nan 8.370 nan 0.000 0.568 18 S N -1.665 114.057 115.700 0.037 0.000 2.828 18 S HA 0.218 4.688 4.470 0.000 0.000 0.240 18 S C -0.181 174.424 174.600 0.008 0.000 0.912 18 S CA -0.920 57.297 58.200 0.029 0.000 1.100 18 S CB -0.030 63.191 63.200 0.035 0.000 1.271 18 S HN 0.604 nan 8.310 nan 0.000 0.476 19 R N 0.984 121.487 120.500 0.006 0.000 2.534 19 R HA 0.826 5.166 4.340 0.000 0.000 0.301 19 R C -1.133 175.162 176.300 -0.008 0.000 0.961 19 R CA -0.346 55.747 56.100 -0.012 0.000 0.871 19 R CB 1.614 31.907 30.300 -0.012 0.000 1.170 19 R HN 0.410 nan 8.270 nan 0.000 0.446 20 A N 2.299 125.101 122.820 -0.031 0.000 2.365 20 A HA 0.644 4.964 4.320 0.000 0.000 0.318 20 A C -0.733 176.823 177.584 -0.047 0.000 1.091 20 A CA -0.637 51.384 52.037 -0.026 0.000 0.763 20 A CB 1.762 20.752 19.000 -0.016 0.000 1.248 20 A HN 0.822 nan 8.150 nan 0.000 0.442 21 T N -1.664 112.869 114.554 -0.035 0.000 2.916 21 T HA 0.754 5.104 4.350 0.000 0.000 0.292 21 T C -0.384 174.335 174.700 0.030 0.000 1.055 21 T CA -0.090 62.001 62.100 -0.016 0.000 1.009 21 T CB 1.918 70.787 68.868 0.002 0.000 1.118 21 T HN 1.752 nan 8.240 nan 0.000 0.497 22 A N 1.102 124.009 122.820 0.145 0.000 3.064 22 A HA 0.806 5.126 4.320 0.000 0.000 0.339 22 A C 1.162 178.843 177.584 0.162 0.000 1.078 22 A CA 0.146 52.283 52.037 0.166 0.000 0.869 22 A CB -0.877 18.297 19.000 0.291 0.000 1.067 22 A HN 2.211 nan 8.150 nan 0.000 0.480 23 G N 1.852 110.692 108.800 0.065 0.000 2.588 23 G HA2 -0.329 3.631 3.960 0.000 0.000 0.273 23 G HA3 -0.329 3.631 3.960 0.000 0.000 0.273 23 G C 0.820 175.844 174.900 0.207 0.000 1.211 23 G CA 0.409 45.562 45.100 0.089 0.000 0.958 23 G HN 0.538 nan 8.290 nan 0.000 0.543 24 N N 0.324 119.165 118.700 0.236 0.000 2.416 24 N HA 0.033 4.773 4.740 0.000 0.000 0.177 24 N C 0.895 176.564 175.510 0.266 0.000 1.036 24 N CA 0.640 53.841 53.050 0.253 0.000 0.901 24 N CB -0.056 38.539 38.487 0.181 0.000 0.976 24 N HN 0.593 nan 8.380 nan 0.000 0.444 25 W N 2.388 123.726 121.300 0.064 0.000 2.264 25 W HA 0.087 4.747 4.660 0.000 0.000 0.331 25 W C -0.716 175.832 176.519 0.048 0.000 1.364 25 W CA -0.120 57.250 57.345 0.042 0.000 1.253 25 W CB 0.613 30.087 29.460 0.022 0.000 1.215 25 W HN -0.349 nan 8.180 nan 0.000 0.561 26 V N 9.025 128.472 119.914 -0.778 0.000 2.339 26 V HA 0.041 4.161 4.120 0.000 0.000 0.261 26 V C 1.216 176.603 176.094 -1.178 0.000 1.058 26 V CA 0.571 62.439 62.300 -0.719 0.000 0.897 26 V CB 0.231 31.750 31.823 -0.506 0.000 1.052 26 V HN 0.797 nan 8.190 nan 0.000 0.480 27 A N 4.344 126.774 122.820 -0.649 0.000 1.898 27 A HA 0.098 4.418 4.320 0.000 0.000 0.216 27 A C 1.198 178.665 177.584 -0.196 0.000 1.181 27 A CA 1.454 53.312 52.037 -0.299 0.000 0.620 27 A CB 0.073 19.082 19.000 0.015 0.000 0.819 27 A HN 0.782 nan 8.150 nan 0.000 0.442 28 S N -2.951 112.645 115.700 -0.174 0.000 2.547 28 S HA 0.440 4.910 4.470 0.000 0.000 0.270 28 S C -0.683 173.860 174.600 -0.096 0.000 1.150 28 S CA -0.562 57.573 58.200 -0.108 0.000 0.850 28 S CB 1.196 64.371 63.200 -0.040 0.000 1.118 28 S HN 0.253 nan 8.310 nan 0.000 0.461 29 Q N 1.215 120.971 119.800 -0.074 0.000 2.217 29 Q HA 0.155 4.495 4.340 0.000 0.000 0.217 29 Q C 0.161 176.148 176.000 -0.022 0.000 0.844 29 Q CA 0.388 56.159 55.803 -0.053 0.000 0.957 29 Q CB 1.150 29.852 28.738 -0.059 0.000 1.127 29 Q HN 0.830 nan 8.270 nan 0.000 0.503 30 T N -1.844 112.700 114.554 -0.016 0.000 3.350 30 T HA 0.477 4.827 4.350 0.000 0.000 0.246 30 T C -0.141 174.563 174.700 0.007 0.000 1.284 30 T CA -0.292 61.809 62.100 0.001 0.000 1.329 30 T CB 0.244 69.114 68.868 0.003 0.000 1.033 30 T HN -0.236 nan 8.240 nan 0.000 0.632 31 V N 1.733 121.652 119.914 0.008 0.000 2.483 31 V HA 0.494 4.614 4.120 0.000 0.000 0.295 31 V C -0.282 175.825 176.094 0.022 0.000 1.035 31 V CA -0.952 61.356 62.300 0.013 0.000 0.896 31 V CB 1.798 33.627 31.823 0.009 0.000 0.986 31 V HN 0.463 nan 8.190 nan 0.000 0.447 32 K N 4.010 124.421 120.400 0.018 0.000 2.263 32 K HA 0.350 4.670 4.320 0.000 0.000 0.282 32 K C 0.599 177.211 176.600 0.020 0.000 1.089 32 K CA 0.058 56.356 56.287 0.019 0.000 0.907 32 K CB 0.586 33.085 32.500 -0.003 0.000 1.148 32 K HN 0.428 nan 8.250 nan 0.000 0.470 33 K N 1.042 121.463 120.400 0.036 0.000 2.417 33 K HA 0.120 4.440 4.320 0.000 0.000 0.196 33 K C -0.329 176.282 176.600 0.018 0.000 1.023 33 K CA 0.093 56.399 56.287 0.032 0.000 1.122 33 K CB 0.557 33.085 32.500 0.047 0.000 0.850 33 K HN 0.168 nan 8.250 nan 0.000 0.521 34 V N 2.356 122.270 119.914 -0.000 0.000 2.350 34 V HA 0.224 4.344 4.120 0.000 0.000 0.285 34 V C -0.536 175.467 176.094 -0.151 0.000 1.014 34 V CA -0.903 61.348 62.300 -0.082 0.000 0.831 34 V CB 1.231 32.993 31.823 -0.102 0.000 1.000 34 V HN 0.047 nan 8.190 nan 0.000 0.433 35 I N 4.337 124.829 120.570 -0.130 0.000 2.352 35 I HA 0.228 4.398 4.170 0.000 0.000 0.290 35 I C 0.689 176.699 176.117 -0.178 0.000 1.036 35 I CA 0.079 61.314 61.300 -0.108 0.000 1.336 35 I CB 1.070 39.051 38.000 -0.031 0.000 1.407 35 I HN 0.591 nan 8.210 nan 0.000 0.497 36 E N 6.451 126.543 120.200 -0.180 0.000 2.003 36 E HA 0.164 4.514 4.350 0.000 0.000 0.279 36 E C 1.053 177.668 176.600 0.025 0.000 1.132 36 E CA 0.040 56.352 56.400 -0.146 0.000 0.888 36 E CB 0.616 30.293 29.700 -0.038 0.000 1.056 36 E HN 0.563 nan 8.360 nan 0.000 0.399 37 I N 2.701 123.300 120.570 0.047 0.000 2.202 37 I HA -0.228 3.942 4.170 0.000 0.000 0.242 37 I C 0.553 176.730 176.117 0.099 0.000 1.091 37 I CA 1.012 62.353 61.300 0.068 0.000 1.368 37 I CB -0.090 37.953 38.000 0.073 0.000 1.058 37 I HN 0.608 nan 8.210 nan 0.000 0.410 38 N N -2.428 116.372 118.700 0.167 0.000 3.265 38 N HA 0.130 4.870 4.740 0.000 0.000 0.235 38 N C -2.544 173.025 175.510 0.098 0.000 1.343 38 N CA -1.243 51.883 53.050 0.126 0.000 0.904 38 N CB 0.657 39.216 38.487 0.120 0.000 1.492 38 N HN -0.365 nan 8.380 nan 0.000 0.504 39 P HA -0.133 nan 4.420 nan 0.000 0.220 39 P C -0.296 176.422 177.300 -0.970 0.000 1.146 39 P CA 1.705 64.351 63.100 -0.757 0.000 0.816 39 P CB -0.144 31.001 31.700 -0.924 0.000 0.764 40 F N -4.084 115.847 119.950 -0.032 0.000 2.798 40 F HA 0.279 4.806 4.527 0.000 0.000 0.328 40 F C 0.854 176.763 175.800 0.182 0.000 1.098 40 F CA -0.268 57.762 58.000 0.050 0.000 1.172 40 F CB 0.454 39.465 39.000 0.018 0.000 1.072 40 F HN -0.269 nan 8.300 nan 0.000 0.555 41 L N 1.977 123.419 121.223 0.364 0.000 2.362 41 L HA 0.619 4.960 4.340 0.000 0.000 0.271 41 L C -0.962 176.013 176.870 0.175 0.000 1.002 41 L CA -0.731 54.259 54.840 0.251 0.000 0.818 41 L CB 2.782 44.946 42.059 0.174 0.000 1.298 41 L HN -0.079 nan 8.230 nan 0.000 0.420 42 L N 1.847 123.112 121.223 0.069 0.000 2.386 42 L HA 0.727 5.067 4.340 0.000 0.000 0.271 42 L C -0.078 176.767 176.870 -0.041 0.000 0.993 42 L CA -0.582 54.200 54.840 -0.096 0.000 0.819 42 L CB 2.235 44.146 42.059 -0.248 0.000 1.294 42 L HN 0.652 nan 8.230 nan 0.000 0.414 43 G N 0.325 109.087 108.800 -0.063 0.000 2.542 43 G HA2 0.656 4.616 3.960 0.000 0.000 0.311 43 G HA3 0.656 4.616 3.960 0.000 0.000 0.311 43 G C -0.579 174.305 174.900 -0.027 0.000 1.298 43 G CA -0.335 44.761 45.100 -0.007 0.000 0.973 43 G HN 0.502 nan 8.290 nan 0.000 0.487 44 T N -0.925 113.634 114.554 0.010 0.000 2.945 44 T HA 0.744 5.094 4.350 0.000 0.000 0.286 44 T C 0.052 174.771 174.700 0.031 0.000 1.025 44 T CA -0.773 61.339 62.100 0.019 0.000 1.039 44 T CB 1.746 70.644 68.868 0.050 0.000 1.068 44 T HN 0.337 nan 8.240 nan 0.000 0.497 45 M N 1.738 121.358 119.600 0.035 0.000 2.243 45 M HA 0.688 5.168 4.480 0.000 0.000 0.324 45 M C -0.641 175.683 176.300 0.040 0.000 1.031 45 M CA -0.710 54.613 55.300 0.038 0.000 0.949 45 M CB 2.152 34.773 32.600 0.035 0.000 1.615 45 M HN 0.987 nan 8.290 nan 0.000 0.430 46 A N 2.569 125.411 122.820 0.036 0.000 2.491 46 A HA 0.914 5.234 4.320 0.000 0.000 0.293 46 A C -0.219 177.381 177.584 0.026 0.000 1.047 46 A CA 0.111 52.170 52.037 0.037 0.000 0.735 46 A CB 1.175 20.207 19.000 0.053 0.000 1.281 46 A HN 1.184 nan 8.150 nan 0.000 0.398 47 G N 0.621 109.430 108.800 0.015 0.000 2.358 47 G HA2 0.461 4.421 3.960 0.000 0.000 0.198 47 G HA3 0.461 4.421 3.960 0.000 0.000 0.198 47 G C 0.511 175.409 174.900 -0.003 0.000 1.220 47 G CA 0.025 45.127 45.100 0.004 0.000 1.187 47 G HN 2.142 nan 8.290 nan 0.000 0.544 48 G N 0.230 109.029 108.800 -0.003 0.000 2.406 48 G HA2 0.615 4.575 3.960 0.000 0.000 0.251 48 G HA3 0.615 4.575 3.960 0.000 0.000 0.251 48 G C 1.243 176.148 174.900 0.008 0.000 1.271 48 G CA 1.241 46.337 45.100 -0.006 0.000 0.859 48 G HN 1.887 nan 8.290 nan 0.000 0.540 49 A N 2.847 125.668 122.820 0.002 0.000 1.858 49 A HA 0.131 4.451 4.320 0.000 0.000 0.216 49 A C 2.778 180.373 177.584 0.019 0.000 1.190 49 A CA 2.496 54.540 52.037 0.012 0.000 0.617 49 A CB -0.888 18.117 19.000 0.008 0.000 0.827 49 A HN 1.255 nan 8.150 nan 0.000 0.443 50 A N 0.291 123.111 122.820 -0.001 0.000 1.834 50 A HA -0.229 4.091 4.320 0.000 0.000 0.216 50 A C 1.741 179.332 177.584 0.011 0.000 1.203 50 A CA 2.080 54.107 52.037 -0.016 0.000 0.621 50 A CB -1.078 17.878 19.000 -0.073 0.000 0.841 50 A HN 0.447 nan 8.150 nan 0.000 0.446 51 D N -0.546 119.860 120.400 0.009 0.000 2.200 51 D HA -0.202 4.438 4.640 0.000 0.000 0.192 51 D C 1.968 178.407 176.300 0.231 0.000 1.008 51 D CA 1.711 55.780 54.000 0.116 0.000 0.872 51 D CB -0.758 40.095 40.800 0.087 0.000 0.923 51 D HN 0.472 nan 8.370 nan 0.000 0.447 52 C N -0.227 119.158 119.300 0.142 0.000 2.518 52 C HA -0.037 4.423 4.460 0.000 0.000 0.279 52 C C 2.686 177.768 174.990 0.152 0.000 1.279 52 C CA 0.333 59.439 59.018 0.147 0.000 1.703 52 C CB -0.926 26.863 27.740 0.083 0.000 2.072 52 C HN 0.416 nan 8.230 nan 0.000 0.487 53 Q N 0.014 119.878 119.800 0.106 0.000 2.029 53 Q HA -0.285 4.055 4.340 0.000 0.000 0.209 53 Q C 2.025 178.090 176.000 0.109 0.000 0.999 53 Q CA 2.352 58.207 55.803 0.087 0.000 0.857 53 Q CB -0.428 28.346 28.738 0.061 0.000 0.926 53 Q HN 0.668 nan 8.270 nan 0.000 0.415 54 F N -0.398 119.498 119.950 -0.090 0.000 2.011 54 F HA -0.246 4.281 4.527 0.000 0.000 0.296 54 F C 1.529 177.231 175.800 -0.163 0.000 1.144 54 F CA 2.106 59.971 58.000 -0.226 0.000 1.185 54 F CB -0.640 38.078 39.000 -0.470 0.000 0.961 54 F HN 0.218 nan 8.300 nan 0.000 0.485 55 W N 0.800 122.292 121.300 0.320 0.000 2.538 55 W HA -0.081 4.579 4.660 0.000 0.000 0.254 55 W C 2.147 178.783 176.519 0.196 0.000 1.249 55 W CA 0.779 58.235 57.345 0.185 0.000 1.253 55 W CB -0.234 29.301 29.460 0.124 0.000 1.130 55 W HN 0.203 nan 8.180 nan 0.000 0.618 56 E N -1.001 119.383 120.200 0.307 0.000 2.201 56 E HA -0.067 4.283 4.350 0.000 0.000 0.193 56 E C 2.008 178.697 176.600 0.149 0.000 0.957 56 E CA 1.100 57.632 56.400 0.220 0.000 0.858 56 E CB -0.206 29.574 29.700 0.134 0.000 0.816 56 E HN 0.087 nan 8.360 nan 0.000 0.475 57 T N 0.963 115.563 114.554 0.076 0.000 2.684 57 T HA -0.208 4.142 4.350 0.000 0.000 0.267 57 T C 1.272 175.990 174.700 0.030 0.000 1.036 57 T CA 1.411 63.516 62.100 0.008 0.000 1.148 57 T CB -0.430 68.400 68.868 -0.064 0.000 0.863 57 T HN 0.359 nan 8.240 nan 0.000 0.436 58 W N 1.762 122.941 121.300 -0.201 0.000 2.317 58 W HA -0.203 4.457 4.660 0.000 0.000 0.318 58 W C 1.963 178.479 176.519 -0.004 0.000 1.227 58 W CA 0.928 58.180 57.345 -0.156 0.000 1.269 58 W CB -0.863 28.518 29.460 -0.133 0.000 1.155 58 W HN 0.130 nan 8.180 nan 0.000 0.484 59 L N 1.789 123.191 121.223 0.298 0.000 2.021 59 L HA -0.122 4.218 4.340 0.000 0.000 0.215 59 L C 2.536 179.339 176.870 -0.111 0.000 1.074 59 L CA 2.722 57.585 54.840 0.040 0.000 0.760 59 L CB -1.649 40.521 42.059 0.185 0.000 0.889 59 L HN 0.206 nan 8.230 nan 0.000 0.433 60 G N -1.917 106.863 108.800 -0.033 0.000 2.503 60 G HA2 -0.323 3.637 3.960 0.000 0.000 0.221 60 G HA3 -0.323 3.637 3.960 0.000 0.000 0.221 60 G C 1.555 176.395 174.900 -0.101 0.000 1.131 60 G CA 1.196 46.271 45.100 -0.042 0.000 0.756 60 G HN 0.536 nan 8.290 nan 0.000 0.572 61 S N 0.260 115.847 115.700 -0.189 0.000 2.336 61 S HA -0.059 4.411 4.470 0.000 0.000 0.216 61 S C 2.331 176.770 174.600 -0.269 0.000 1.032 61 S CA 0.954 59.021 58.200 -0.222 0.000 0.973 61 S CB -0.280 62.757 63.200 -0.272 0.000 0.888 61 S HN 0.352 nan 8.310 nan 0.000 0.455 62 Q N 0.488 120.006 119.800 -0.469 0.000 2.308 62 Q HA -0.119 4.221 4.340 0.000 0.000 0.209 62 Q C 2.389 178.278 176.000 -0.185 0.000 0.985 62 Q CA 0.867 56.433 55.803 -0.396 0.000 0.881 62 Q CB -0.873 27.489 28.738 -0.627 0.000 0.917 62 Q HN 0.543 nan 8.270 nan 0.000 0.443 63 C N 0.082 119.291 119.300 -0.151 0.000 2.508 63 C HA -0.078 4.382 4.460 0.000 0.000 0.280 63 C C 2.802 177.793 174.990 0.002 0.000 1.262 63 C CA 0.606 59.587 59.018 -0.061 0.000 1.706 63 C CB -0.762 26.951 27.740 -0.045 0.000 2.078 63 C HN 0.497 nan 8.230 nan 0.000 0.480 64 R N 0.994 121.481 120.500 -0.022 0.000 2.133 64 R HA -0.180 4.160 4.340 0.000 0.000 0.245 64 R C 1.778 178.078 176.300 0.001 0.000 1.137 64 R CA 1.955 58.053 56.100 -0.004 0.000 0.947 64 R CB -1.162 29.123 30.300 -0.026 0.000 0.865 64 R HN 0.377 nan 8.270 nan 0.000 0.437 65 L N -0.401 120.806 121.223 -0.026 0.000 1.990 65 L HA -0.205 4.135 4.340 0.000 0.000 0.213 65 L C 2.461 179.338 176.870 0.011 0.000 1.072 65 L CA 2.513 57.340 54.840 -0.022 0.000 0.755 65 L CB -1.059 40.972 42.059 -0.047 0.000 0.889 65 L HN 0.488 nan 8.230 nan 0.000 0.432 66 H N -0.685 118.346 119.070 -0.065 0.000 2.390 66 H HA -0.172 4.384 4.556 0.000 0.000 0.298 66 H C 2.108 177.413 175.328 -0.038 0.000 1.106 66 H CA 2.025 58.043 56.048 -0.050 0.000 1.297 66 H CB 0.195 29.926 29.762 -0.052 0.000 1.375 66 H HN 0.467 nan 8.280 nan 0.000 0.509 67 E N 0.202 120.465 120.200 0.105 0.000 2.047 67 E HA -0.146 4.204 4.350 0.000 0.000 0.191 67 E C 2.400 178.984 176.600 -0.027 0.000 0.987 67 E CA 1.213 57.643 56.400 0.049 0.000 0.799 67 E CB -0.044 29.693 29.700 0.063 0.000 0.752 67 E HN 0.511 nan 8.360 nan 0.000 0.449 68 L N 0.454 121.661 121.223 -0.026 0.000 2.079 68 L HA -0.194 4.146 4.340 0.000 0.000 0.210 68 L C 2.649 179.480 176.870 -0.064 0.000 1.081 68 L CA 1.075 55.893 54.840 -0.036 0.000 0.752 68 L CB -0.325 41.717 42.059 -0.028 0.000 0.896 68 L HN 0.019 nan 8.230 nan 0.000 0.433 69 R N -0.078 120.362 120.500 -0.099 0.000 2.092 69 R HA -0.088 4.252 4.340 0.000 0.000 0.231 69 R C 1.300 177.503 176.300 -0.162 0.000 1.119 69 R CA 1.081 57.103 56.100 -0.131 0.000 0.970 69 R CB 0.209 30.413 30.300 -0.159 0.000 0.864 69 R HN 0.334 nan 8.270 nan 0.000 0.440 70 E N -0.673 119.399 120.200 -0.212 0.000 2.714 70 E HA 0.089 4.439 4.350 0.000 0.000 0.219 70 E C -0.297 176.242 176.600 -0.101 0.000 0.979 70 E CA -0.116 56.179 56.400 -0.174 0.000 1.092 70 E CB 1.103 30.649 29.700 -0.257 0.000 1.049 70 E HN 0.014 nan 8.360 nan 0.000 0.487 71 K N 1.094 121.448 120.400 -0.076 0.000 3.104 71 K HA -0.239 4.081 4.320 0.000 0.000 0.285 71 K C -0.074 176.505 176.600 -0.035 0.000 1.136 71 K CA 1.245 57.506 56.287 -0.045 0.000 0.842 71 K CB -1.097 31.379 32.500 -0.039 0.000 1.217 71 K HN 0.295 nan 8.250 nan 0.000 0.467 72 E N 0.112 120.295 120.200 -0.028 0.000 2.292 72 E HA 0.311 4.661 4.350 0.000 0.000 0.272 72 E C -0.877 175.742 176.600 0.032 0.000 0.881 72 E CA -0.967 55.427 56.400 -0.009 0.000 0.754 72 E CB 1.157 30.856 29.700 -0.001 0.000 1.201 72 E HN 0.140 nan 8.360 nan 0.000 0.425 73 R N 3.039 123.523 120.500 -0.026 0.000 2.538 73 R HA 0.089 4.429 4.340 0.000 0.000 0.282 73 R C 0.363 176.664 176.300 0.001 0.000 1.009 73 R CA 0.169 56.239 56.100 -0.049 0.000 1.063 73 R CB 0.307 30.481 30.300 -0.211 0.000 0.945 73 R HN 0.545 nan 8.270 nan 0.000 0.414 74 I N 2.998 123.565 120.570 -0.004 0.000 2.648 74 I HA -0.052 4.118 4.170 0.000 0.000 0.284 74 I C 0.421 176.480 176.117 -0.097 0.000 1.153 74 I CA 0.296 61.510 61.300 -0.144 0.000 1.426 74 I CB 0.746 38.566 38.000 -0.298 0.000 1.381 74 I HN 0.710 nan 8.210 nan 0.000 0.571 75 S N 5.585 121.229 115.700 -0.093 0.000 2.592 75 S HA 0.159 4.629 4.470 0.000 0.000 0.271 75 S C 1.012 175.602 174.600 -0.016 0.000 1.326 75 S CA -0.855 57.331 58.200 -0.023 0.000 1.024 75 S CB 1.775 64.975 63.200 0.001 0.000 0.921 75 S HN 0.549 nan 8.310 nan 0.000 0.527 76 V N 2.330 122.281 119.914 0.063 0.000 2.407 76 V HA -0.145 3.975 4.120 0.000 0.000 0.248 76 V C 2.937 179.040 176.094 0.015 0.000 1.055 76 V CA 2.226 64.585 62.300 0.098 0.000 1.049 76 V CB -1.763 30.194 31.823 0.222 0.000 0.662 76 V HN 1.031 nan 8.190 nan 0.000 0.455 77 A N 0.184 123.026 122.820 0.037 0.000 1.883 77 A HA -0.205 4.115 4.320 0.000 0.000 0.217 77 A C 2.443 179.880 177.584 -0.245 0.000 1.186 77 A CA 2.433 54.343 52.037 -0.211 0.000 0.624 77 A CB -0.883 18.119 19.000 0.003 0.000 0.822 77 A HN 0.579 nan 8.150 nan 0.000 0.444 78 A N -0.337 122.400 122.820 -0.139 0.000 1.877 78 A HA 0.177 4.497 4.320 0.000 0.000 0.216 78 A C 2.549 180.038 177.584 -0.159 0.000 1.186 78 A CA 2.221 54.167 52.037 -0.152 0.000 0.620 78 A CB -1.137 17.753 19.000 -0.182 0.000 0.822 78 A HN 1.134 nan 8.150 nan 0.000 0.443 79 A N 0.389 123.122 122.820 -0.145 0.000 1.908 79 A HA -0.135 4.185 4.320 0.000 0.000 0.218 79 A C 2.553 180.091 177.584 -0.078 0.000 1.181 79 A CA 2.628 54.603 52.037 -0.103 0.000 0.627 79 A CB -1.074 17.892 19.000 -0.057 0.000 0.818 79 A HN 1.005 nan 8.150 nan 0.000 0.445 80 S N -0.164 115.460 115.700 -0.125 0.000 2.348 80 S HA -0.213 4.257 4.470 0.000 0.000 0.221 80 S C 1.927 176.440 174.600 -0.145 0.000 1.033 80 S CA 1.631 59.744 58.200 -0.145 0.000 1.010 80 S CB -0.474 62.537 63.200 -0.316 0.000 0.891 80 S HN 0.537 nan 8.310 nan 0.000 0.442 81 K N 0.795 121.074 120.400 -0.202 0.000 2.211 81 K HA 0.028 4.348 4.320 0.000 0.000 0.204 81 K C 1.944 178.509 176.600 -0.057 0.000 1.047 81 K CA 1.328 57.531 56.287 -0.141 0.000 0.935 81 K CB -0.371 32.041 32.500 -0.147 0.000 0.728 81 K HN 0.510 nan 8.250 nan 0.000 0.452 82 I N 0.204 120.757 120.570 -0.028 0.000 2.133 82 I HA -0.292 3.879 4.170 0.000 0.000 0.238 82 I C 2.156 178.352 176.117 0.131 0.000 1.074 82 I CA 0.678 62.013 61.300 0.058 0.000 1.342 82 I CB -0.299 37.730 38.000 0.048 0.000 1.053 82 I HN 0.196 nan 8.210 nan 0.000 0.404 83 L N 0.669 121.970 121.223 0.130 0.000 1.990 83 L HA -0.281 4.059 4.340 0.000 0.000 0.213 83 L C 2.765 179.642 176.870 0.011 0.000 1.072 83 L CA 2.268 57.186 54.840 0.130 0.000 0.755 83 L CB -0.923 41.194 42.059 0.097 0.000 0.889 83 L HN 0.269 nan 8.230 nan 0.000 0.432 84 S N -0.362 115.328 115.700 -0.018 0.000 2.392 84 S HA -0.324 4.146 4.470 0.000 0.000 0.225 84 S C 1.883 176.475 174.600 -0.014 0.000 1.041 84 S CA 2.269 60.446 58.200 -0.038 0.000 1.100 84 S CB -0.727 62.436 63.200 -0.061 0.000 1.029 84 S HN 0.706 nan 8.310 nan 0.000 0.424 85 N N 1.071 119.762 118.700 -0.014 0.000 2.192 85 N HA -0.098 4.642 4.740 0.000 0.000 0.188 85 N C 1.829 177.346 175.510 0.012 0.000 1.013 85 N CA 1.174 54.226 53.050 0.003 0.000 0.863 85 N CB -0.254 38.228 38.487 -0.009 0.000 0.990 85 N HN 0.327 nan 8.380 nan 0.000 0.430 86 L N 1.145 122.351 121.223 -0.028 0.000 1.961 86 L HA -0.140 4.200 4.340 0.000 0.000 0.210 86 L C 1.955 178.704 176.870 -0.202 0.000 1.072 86 L CA 1.712 56.457 54.840 -0.159 0.000 0.749 86 L CB -1.005 40.883 42.059 -0.287 0.000 0.889 86 L HN 0.033 nan 8.230 nan 0.000 0.432 87 V N -0.209 119.589 119.914 -0.192 0.000 2.370 87 V HA -0.367 3.753 4.120 0.000 0.000 0.252 87 V C 2.430 178.500 176.094 -0.040 0.000 1.068 87 V CA 2.262 64.473 62.300 -0.149 0.000 1.061 87 V CB -0.984 30.759 31.823 -0.132 0.000 0.656 87 V HN 0.602 nan 8.190 nan 0.000 0.455 88 Y N 0.215 120.448 120.300 -0.111 0.000 2.403 88 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 88 Y C 2.628 178.470 175.900 -0.096 0.000 1.143 88 Y CA 1.475 59.526 58.100 -0.082 0.000 1.257 88 Y CB 0.013 38.432 38.460 -0.068 0.000 0.984 88 Y HN 0.244 nan 8.280 nan 0.000 0.550 89 Q N -0.815 118.939 119.800 -0.077 0.000 2.079 89 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 89 Q C 1.164 176.991 176.000 -0.287 0.000 0.974 89 Q CA 1.459 57.134 55.803 -0.214 0.000 0.840 89 Q CB -0.549 28.001 28.738 -0.314 0.000 0.898 89 Q HN 0.621 nan 8.270 nan 0.000 0.430 90 Y N 0.871 121.044 120.300 -0.212 0.000 2.470 90 Y HA 0.109 4.659 4.550 0.000 0.000 0.302 90 Y C 0.615 176.396 175.900 -0.200 0.000 1.194 90 Y CA -0.164 57.820 58.100 -0.194 0.000 1.271 90 Y CB -0.186 38.146 38.460 -0.215 0.000 1.092 90 Y HN -0.125 nan 8.280 nan 0.000 0.513 91 K N 0.203 120.513 120.400 -0.150 0.000 2.416 91 K HA 0.294 4.614 4.320 0.000 0.000 0.283 91 K C 1.169 177.688 176.600 -0.134 0.000 1.037 91 K CA 1.115 57.290 56.287 -0.186 0.000 0.995 91 K CB -0.044 32.231 32.500 -0.376 0.000 0.938 91 K HN 0.491 nan 8.250 nan 0.000 0.475 92 G N 2.400 111.149 108.800 -0.085 0.000 2.195 92 G HA2 -0.290 3.670 3.960 0.000 0.000 0.224 92 G HA3 -0.290 3.670 3.960 0.000 0.000 0.224 92 G C 0.710 175.586 174.900 -0.039 0.000 0.990 92 G CA 0.234 45.297 45.100 -0.062 0.000 0.639 92 G HN 0.745 nan 8.290 nan 0.000 0.514 93 A N 0.010 122.813 122.820 -0.027 0.000 2.123 93 A HA 0.565 4.885 4.320 0.000 0.000 0.214 93 A C 2.454 180.012 177.584 -0.042 0.000 1.152 93 A CA 2.174 54.200 52.037 -0.018 0.000 0.728 93 A CB -0.329 18.684 19.000 0.021 0.000 0.814 93 A HN 2.442 nan 8.150 nan 0.000 0.464 94 G N -1.623 107.148 108.800 -0.049 0.000 2.159 94 G HA2 -0.132 3.828 3.960 0.000 0.000 0.170 94 G HA3 -0.132 3.828 3.960 0.000 0.000 0.170 94 G C 0.023 174.886 174.900 -0.063 0.000 1.007 94 G CA -0.055 45.014 45.100 -0.051 0.000 0.672 94 G HN 0.317 nan 8.290 nan 0.000 0.507 95 L N 1.223 122.400 121.223 -0.077 0.000 2.426 95 L HA 0.587 4.927 4.340 0.000 0.000 0.271 95 L C 0.588 177.427 176.870 -0.052 0.000 1.169 95 L CA 0.196 54.988 54.840 -0.080 0.000 0.836 95 L CB 1.571 43.560 42.059 -0.116 0.000 1.112 95 L HN 0.209 nan 8.230 nan 0.000 0.465 96 S N 5.520 121.199 115.700 -0.036 0.000 2.789 96 S HA 0.724 5.194 4.470 0.000 0.000 0.286 96 S C -0.724 173.869 174.600 -0.012 0.000 1.153 96 S CA -0.741 57.445 58.200 -0.024 0.000 1.084 96 S CB 0.497 63.684 63.200 -0.022 0.000 1.036 96 S HN 0.561 nan 8.310 nan 0.000 0.484 97 M N 2.878 122.468 119.600 -0.016 0.000 2.471 97 M HA 0.715 5.195 4.480 0.000 0.000 0.284 97 M C -0.717 175.558 176.300 -0.042 0.000 1.203 97 M CA -0.892 54.401 55.300 -0.011 0.000 0.915 97 M CB 1.512 34.117 32.600 0.008 0.000 1.734 97 M HN 0.571 nan 8.290 nan 0.000 0.485 98 G N 0.857 109.637 108.800 -0.034 0.000 2.723 98 G HA2 0.654 4.614 3.960 0.000 0.000 0.295 98 G HA3 0.654 4.614 3.960 0.000 0.000 0.295 98 G C -1.556 173.302 174.900 -0.069 0.000 1.464 98 G CA -0.441 44.610 45.100 -0.082 0.000 1.012 98 G HN 0.937 nan 8.290 nan 0.000 0.522 99 T N 0.910 115.352 114.554 -0.186 0.000 2.868 99 T HA 0.679 5.029 4.350 0.000 0.000 0.306 99 T C -0.850 173.811 174.700 -0.065 0.000 1.224 99 T CA -0.578 61.480 62.100 -0.069 0.000 1.012 99 T CB 1.637 70.486 68.868 -0.031 0.000 1.221 99 T HN 0.374 nan 8.240 nan 0.000 0.499 100 M N 3.577 123.209 119.600 0.054 0.000 2.404 100 M HA 0.603 5.083 4.480 0.000 0.000 0.338 100 M C -0.842 175.527 176.300 0.116 0.000 1.150 100 M CA -0.709 54.668 55.300 0.128 0.000 1.016 100 M CB 1.541 34.261 32.600 0.200 0.000 1.672 100 M HN 0.415 nan 8.290 nan 0.000 0.448 101 I N 2.894 123.562 120.570 0.163 0.000 2.355 101 I HA 0.385 4.555 4.170 0.000 0.000 0.288 101 I C -1.053 175.180 176.117 0.193 0.000 0.999 101 I CA -0.467 60.924 61.300 0.152 0.000 1.163 101 I CB 0.764 38.852 38.000 0.147 0.000 1.316 101 I HN 0.695 nan 8.210 nan 0.000 0.454 102 C N 4.356 123.742 119.300 0.144 0.000 2.563 102 C HA 1.005 5.465 4.460 0.000 0.000 0.314 102 C C 0.544 175.620 174.990 0.144 0.000 1.199 102 C CA -0.627 58.477 59.018 0.142 0.000 1.564 102 C CB 1.101 28.908 27.740 0.112 0.000 2.173 102 C HN 0.998 nan 8.230 nan 0.000 0.485 103 G N 0.444 109.333 108.800 0.149 0.000 2.550 103 G HA2 0.604 4.564 3.960 0.000 0.000 0.293 103 G HA3 0.604 4.564 3.960 0.000 0.000 0.293 103 G C -2.574 172.439 174.900 0.188 0.000 1.402 103 G CA -0.250 44.962 45.100 0.187 0.000 0.784 103 G HN 0.535 nan 8.290 nan 0.000 0.482 104 Y N 0.805 121.173 120.300 0.113 0.000 2.406 104 Y HA 0.444 4.994 4.550 0.000 0.000 0.340 104 Y C 1.189 177.108 175.900 0.032 0.000 0.975 104 Y CA -1.571 56.573 58.100 0.072 0.000 1.056 104 Y CB 2.006 40.508 38.460 0.069 0.000 1.210 104 Y HN 0.764 nan 8.280 nan 0.000 0.448 105 K N 1.056 121.484 120.400 0.047 0.000 4.207 105 K HA -0.355 3.965 4.320 0.000 0.000 0.263 105 K C 1.004 177.652 176.600 0.081 0.000 0.795 105 K CA 2.746 59.065 56.287 0.054 0.000 0.991 105 K CB -0.591 31.934 32.500 0.040 0.000 1.625 105 K HN 0.820 nan 8.250 nan 0.000 0.648 106 E N 0.106 120.368 120.200 0.102 0.000 2.340 106 E HA 0.201 4.551 4.350 0.000 0.000 0.194 106 E C 1.087 177.760 176.600 0.123 0.000 0.996 106 E CA 0.280 56.746 56.400 0.111 0.000 0.869 106 E CB 0.287 30.059 29.700 0.120 0.000 0.835 106 E HN 0.495 nan 8.360 nan 0.000 0.493 107 G N 1.849 110.766 108.800 0.195 0.000 2.693 107 G HA2 -0.224 3.736 3.960 0.000 0.000 0.226 107 G HA3 -0.224 3.736 3.960 0.000 0.000 0.226 107 G C -2.755 172.135 174.900 -0.017 0.000 1.354 107 G CA -0.929 44.306 45.100 0.223 0.000 0.873 107 G HN -0.029 nan 8.290 nan 0.000 0.562 108 P HA 0.464 nan 4.420 nan 0.000 0.271 108 P C -0.198 177.013 177.300 -0.149 0.000 1.220 108 P CA 0.433 63.231 63.100 -0.504 0.000 0.768 108 P CB 1.258 32.556 31.700 -0.669 0.000 0.848 109 T N 3.561 118.085 114.554 -0.049 0.000 2.956 109 T HA 0.624 4.974 4.350 0.000 0.000 0.312 109 T C -0.511 174.218 174.700 0.048 0.000 1.151 109 T CA -0.347 61.752 62.100 -0.001 0.000 1.024 109 T CB 0.813 69.717 68.868 0.061 0.000 1.140 109 T HN 0.149 nan 8.240 nan 0.000 0.473 110 I N 2.123 122.695 120.570 0.003 0.000 2.582 110 I HA 0.543 4.713 4.170 0.000 0.000 0.292 110 I C -1.517 174.657 176.117 0.096 0.000 1.066 110 I CA -0.968 60.407 61.300 0.124 0.000 1.053 110 I CB 2.044 40.151 38.000 0.178 0.000 1.241 110 I HN 0.569 nan 8.210 nan 0.000 0.421 111 Y N 4.058 124.506 120.300 0.246 0.000 2.462 111 Y HA 0.413 4.963 4.550 0.000 0.000 0.346 111 Y C -0.721 175.285 175.900 0.177 0.000 0.976 111 Y CA -0.675 57.566 58.100 0.235 0.000 1.044 111 Y CB 2.217 40.754 38.460 0.127 0.000 1.230 111 Y HN 0.442 nan 8.280 nan 0.000 0.455 112 Y N 2.753 123.102 120.300 0.083 0.000 2.323 112 Y HA 0.728 5.278 4.550 0.000 0.000 0.331 112 Y C -1.410 174.469 175.900 -0.035 0.000 1.092 112 Y CA -0.961 57.028 58.100 -0.185 0.000 1.150 112 Y CB 1.024 39.047 38.460 -0.728 0.000 1.200 112 Y HN 0.326 nan 8.280 nan 0.000 0.472 113 V N 6.658 126.177 119.914 -0.659 0.000 2.612 113 V HA 0.320 4.440 4.120 0.000 0.000 0.301 113 V C -1.335 174.377 176.094 -0.637 0.000 1.059 113 V CA -0.811 61.201 62.300 -0.481 0.000 0.886 113 V CB 1.643 33.350 31.823 -0.194 0.000 1.007 113 V HN 0.858 nan 8.190 nan 0.000 0.426 114 D N 2.253 122.340 120.400 -0.521 0.000 2.477 114 D HA 0.347 4.987 4.640 0.000 0.000 0.234 114 D C 1.006 177.221 176.300 -0.141 0.000 1.048 114 D CA -0.189 53.612 54.000 -0.332 0.000 0.959 114 D CB 1.738 42.383 40.800 -0.259 0.000 1.408 114 D HN 0.372 nan 8.370 nan 0.000 0.496 115 S N -0.573 115.072 115.700 -0.091 0.000 2.537 115 S HA -0.156 4.314 4.470 0.000 0.000 0.240 115 S C 0.801 175.381 174.600 -0.034 0.000 0.981 115 S CA 0.684 58.845 58.200 -0.064 0.000 0.948 115 S CB -0.306 62.860 63.200 -0.056 0.000 0.759 115 S HN 0.458 nan 8.310 nan 0.000 0.531 116 D N 1.137 121.531 120.400 -0.009 0.000 2.323 116 D HA 0.248 4.888 4.640 0.000 0.000 0.209 116 D C 1.631 177.967 176.300 0.059 0.000 0.973 116 D CA 1.054 55.067 54.000 0.022 0.000 0.874 116 D CB 0.081 40.909 40.800 0.047 0.000 0.930 116 D HN 0.585 nan 8.370 nan 0.000 0.521 117 G N -0.540 108.295 108.800 0.059 0.000 2.231 117 G HA2 -0.220 3.740 3.960 0.000 0.000 0.206 117 G HA3 -0.220 3.740 3.960 0.000 0.000 0.206 117 G C 0.510 175.454 174.900 0.073 0.000 0.996 117 G CA 0.137 45.313 45.100 0.127 0.000 0.645 117 G HN 0.281 nan 8.290 nan 0.000 0.498 118 T N 1.108 115.703 114.554 0.067 0.000 2.916 118 T HA 0.477 4.827 4.350 0.000 0.000 0.303 118 T C 0.271 175.010 174.700 0.065 0.000 1.025 118 T CA 0.447 62.606 62.100 0.097 0.000 1.142 118 T CB 1.676 70.659 68.868 0.191 0.000 0.947 118 T HN 0.548 nan 8.240 nan 0.000 0.544 119 R N 2.852 123.414 120.500 0.102 0.000 2.483 119 R HA 0.573 4.913 4.340 0.000 0.000 0.303 119 R C -1.615 174.832 176.300 0.246 0.000 0.987 119 R CA -0.589 55.588 56.100 0.130 0.000 0.881 119 R CB 0.590 30.921 30.300 0.052 0.000 1.177 119 R HN 0.605 nan 8.270 nan 0.000 0.451 120 L N 3.627 125.058 121.223 0.347 0.000 2.408 120 L HA 0.503 4.843 4.340 0.000 0.000 0.268 120 L C -0.631 176.453 176.870 0.358 0.000 0.986 120 L CA -0.993 54.050 54.840 0.337 0.000 0.820 120 L CB 2.347 44.572 42.059 0.277 0.000 1.303 120 L HN 0.496 nan 8.230 nan 0.000 0.411 121 K N 1.465 121.966 120.400 0.169 0.000 2.227 121 K HA 0.706 5.026 4.320 0.000 0.000 0.280 121 K C -0.266 176.352 176.600 0.031 0.000 1.041 121 K CA -0.162 55.999 56.287 -0.210 0.000 0.905 121 K CB 1.344 33.668 32.500 -0.294 0.000 1.068 121 K HN 0.798 nan 8.250 nan 0.000 0.470 122 G N 2.673 111.479 108.800 0.011 0.000 2.682 122 G HA2 0.170 4.130 3.960 0.000 0.000 0.290 122 G HA3 0.170 4.130 3.960 0.000 0.000 0.290 122 G C -0.885 173.815 174.900 -0.333 0.000 1.425 122 G CA -0.631 44.324 45.100 -0.242 0.000 0.807 122 G HN 0.617 nan 8.290 nan 0.000 0.482 123 D N -0.996 119.174 120.400 -0.383 0.000 2.338 123 D HA 0.192 4.832 4.640 0.000 0.000 0.224 123 D C 0.640 176.812 176.300 -0.212 0.000 0.967 123 D CA 0.792 54.681 54.000 -0.185 0.000 0.896 123 D CB 0.546 41.314 40.800 -0.054 0.000 1.028 123 D HN 0.305 nan 8.370 nan 0.000 0.493 124 I N 0.223 120.539 120.570 -0.425 0.000 2.533 124 I HA 0.394 4.564 4.170 0.000 0.000 0.290 124 I C -1.271 174.664 176.117 -0.303 0.000 1.056 124 I CA -0.734 60.429 61.300 -0.228 0.000 1.057 124 I CB 2.006 39.865 38.000 -0.235 0.000 1.240 124 I HN -0.206 nan 8.210 nan 0.000 0.423 125 F N 3.965 124.028 119.950 0.188 0.000 2.608 125 F HA 0.556 5.083 4.527 0.000 0.000 0.309 125 F C -0.611 175.208 175.800 0.032 0.000 1.103 125 F CA -0.683 57.428 58.000 0.185 0.000 0.954 125 F CB 2.206 41.298 39.000 0.153 0.000 1.267 125 F HN 0.357 nan 8.300 nan 0.000 0.444 126 C N 2.456 121.768 119.300 0.019 0.000 2.626 126 C HA 0.897 5.357 4.460 0.000 0.000 0.310 126 C C -0.793 174.105 174.990 -0.153 0.000 1.191 126 C CA -0.952 57.860 59.018 -0.343 0.000 1.517 126 C CB 1.578 28.661 27.740 -1.095 0.000 2.102 126 C HN 0.558 nan 8.230 nan 0.000 0.479 127 V N 2.036 121.929 119.914 -0.036 0.000 2.851 127 V HA 0.995 5.115 4.120 0.000 0.000 0.307 127 V C 0.193 176.317 176.094 0.049 0.000 1.129 127 V CA 0.671 63.001 62.300 0.051 0.000 0.932 127 V CB 1.691 33.608 31.823 0.156 0.000 1.024 127 V HN 1.530 nan 8.190 nan 0.000 0.426 128 G N 2.587 111.423 108.800 0.060 0.000 2.353 128 G HA2 0.199 4.159 3.960 0.000 0.000 0.424 128 G HA3 0.199 4.159 3.960 0.000 0.000 0.424 128 G C 0.565 175.509 174.900 0.072 0.000 1.320 128 G CA 0.272 45.410 45.100 0.064 0.000 0.995 128 G HN 1.334 nan 8.290 nan 0.000 0.580 129 S N -1.152 114.605 115.700 0.096 0.000 2.382 129 S HA 0.108 4.578 4.470 0.000 0.000 0.228 129 S C 2.097 176.793 174.600 0.161 0.000 1.027 129 S CA 2.127 60.408 58.200 0.135 0.000 0.991 129 S CB -0.185 63.139 63.200 0.205 0.000 0.823 129 S HN 2.096 nan 8.310 nan 0.000 0.469 130 G N 1.758 110.665 108.800 0.178 0.000 3.440 130 G HA2 0.270 4.230 3.960 0.000 0.000 0.263 130 G HA3 0.270 4.230 3.960 0.000 0.000 0.263 130 G C 1.148 176.151 174.900 0.172 0.000 1.236 130 G CA 0.048 45.311 45.100 0.272 0.000 0.927 130 G HN 0.750 nan 8.290 nan 0.000 0.530 131 Q N 0.234 120.061 119.800 0.045 0.000 2.016 131 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 131 Q C 2.349 178.301 176.000 -0.079 0.000 0.978 131 Q CA 2.007 57.768 55.803 -0.070 0.000 0.833 131 Q CB -1.341 27.349 28.738 -0.081 0.000 0.895 131 Q HN 0.303 nan 8.270 nan 0.000 0.427 132 T N -0.570 113.936 114.554 -0.080 0.000 2.685 132 T HA -0.223 4.127 4.350 0.000 0.000 0.268 132 T C 1.567 176.200 174.700 -0.112 0.000 1.034 132 T CA 1.613 63.650 62.100 -0.105 0.000 1.149 132 T CB -0.713 67.929 68.868 -0.376 0.000 0.860 132 T HN 0.284 nan 8.240 nan 0.000 0.449 133 F N 2.593 122.582 119.950 0.065 0.000 2.102 133 F HA 0.194 4.721 4.527 0.000 0.000 0.298 133 F C 3.066 178.892 175.800 0.043 0.000 1.105 133 F CA 0.582 58.616 58.000 0.056 0.000 1.239 133 F CB -1.306 37.725 39.000 0.051 0.000 0.991 133 F HN 0.302 nan 8.300 nan 0.000 0.474 134 A N -1.050 121.872 122.820 0.170 0.000 1.898 134 A HA -0.193 4.127 4.320 0.000 0.000 0.216 134 A C 2.118 179.725 177.584 0.037 0.000 1.181 134 A CA 1.199 53.271 52.037 0.059 0.000 0.620 134 A CB -1.493 17.495 19.000 -0.020 0.000 0.819 134 A HN 0.468 nan 8.150 nan 0.000 0.442 135 Y N 0.179 120.495 120.300 0.027 0.000 2.151 135 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 135 Y C 2.753 178.638 175.900 -0.025 0.000 1.166 135 Y CA 0.624 58.715 58.100 -0.016 0.000 1.163 135 Y CB -0.496 37.947 38.460 -0.029 0.000 0.974 135 Y HN 0.421 nan 8.280 nan 0.000 0.511 136 G N -0.122 108.783 108.800 0.176 0.000 2.679 136 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 136 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 136 G C 1.685 176.620 174.900 0.059 0.000 1.267 136 G CA 1.921 47.081 45.100 0.100 0.000 0.799 136 G HN 0.261 nan 8.290 nan 0.000 0.606 137 V N 0.550 120.493 119.914 0.048 0.000 2.317 137 V HA -0.201 3.919 4.120 0.000 0.000 0.251 137 V C 2.849 178.924 176.094 -0.031 0.000 1.065 137 V CA 1.734 64.032 62.300 -0.002 0.000 1.049 137 V CB -0.627 31.187 31.823 -0.016 0.000 0.651 137 V HN 0.249 nan 8.190 nan 0.000 0.450 138 L N 0.327 121.531 121.223 -0.033 0.000 1.937 138 L HA -0.173 4.167 4.340 0.000 0.000 0.213 138 L C 2.236 179.077 176.870 -0.048 0.000 1.077 138 L CA 2.291 57.073 54.840 -0.096 0.000 0.758 138 L CB -1.335 40.653 42.059 -0.117 0.000 0.888 138 L HN 0.332 nan 8.230 nan 0.000 0.433 139 D N -0.859 119.532 120.400 -0.015 0.000 2.248 139 D HA -0.265 4.375 4.640 0.000 0.000 0.191 139 D C 2.328 178.639 176.300 0.019 0.000 1.013 139 D CA 1.829 55.821 54.000 -0.013 0.000 0.883 139 D CB -0.379 40.406 40.800 -0.025 0.000 0.915 139 D HN 0.485 nan 8.370 nan 0.000 0.448 140 S N -0.882 114.822 115.700 0.006 0.000 2.428 140 S HA -0.063 4.407 4.470 0.000 0.000 0.230 140 S C 1.469 176.071 174.600 0.004 0.000 1.014 140 S CA 1.024 59.227 58.200 0.005 0.000 0.957 140 S CB -0.143 63.054 63.200 -0.005 0.000 0.784 140 S HN 0.225 nan 8.310 nan 0.000 0.499 141 N N -0.868 117.830 118.700 -0.005 0.000 2.227 141 N HA 0.244 4.984 4.740 0.000 0.000 0.196 141 N C -0.363 175.132 175.510 -0.024 0.000 1.142 141 N CA -0.325 52.712 53.050 -0.022 0.000 0.887 141 N CB 0.220 38.682 38.487 -0.041 0.000 1.022 141 N HN 0.520 nan 8.380 nan 0.000 0.500 142 Y N 2.031 122.252 120.300 -0.132 0.000 2.526 142 Y HA 0.228 4.778 4.550 0.000 0.000 0.330 142 Y C -0.664 175.209 175.900 -0.046 0.000 1.156 142 Y CA 0.129 58.144 58.100 -0.142 0.000 1.419 142 Y CB 0.343 38.698 38.460 -0.176 0.000 1.250 142 Y HN -0.240 nan 8.280 nan 0.000 0.540 143 K N 6.622 126.526 120.400 -0.826 0.000 2.543 143 K HA 0.048 4.368 4.320 0.000 0.000 0.255 143 K C -0.315 175.897 176.600 -0.647 0.000 0.934 143 K CA -0.681 55.263 56.287 -0.571 0.000 0.810 143 K CB 0.489 32.864 32.500 -0.209 0.000 1.315 143 K HN 0.826 nan 8.250 nan 0.000 0.433 144 W N 4.095 125.067 121.300 -0.547 0.000 2.364 144 W HA -0.166 4.494 4.660 0.000 0.000 0.281 144 W C -0.294 176.202 176.519 -0.039 0.000 1.219 144 W CA 1.871 59.094 57.345 -0.203 0.000 1.220 144 W CB 0.373 29.824 29.460 -0.015 0.000 1.127 144 W HN 0.643 nan 8.180 nan 0.000 0.556 145 D N 1.661 122.135 120.400 0.123 0.000 2.332 145 D HA -0.034 4.606 4.640 0.000 0.000 0.244 145 D C 0.376 176.680 176.300 0.007 0.000 1.136 145 D CA 0.260 54.319 54.000 0.098 0.000 0.884 145 D CB -0.004 40.852 40.800 0.094 0.000 0.906 145 D HN 0.021 nan 8.370 nan 0.000 0.520 146 L N 1.674 122.848 121.223 -0.083 0.000 2.456 146 L HA -0.010 4.330 4.340 0.000 0.000 0.272 146 L C 1.080 177.919 176.870 -0.051 0.000 1.189 146 L CA -0.089 54.666 54.840 -0.143 0.000 0.846 146 L CB 0.913 42.772 42.059 -0.334 0.000 1.111 146 L HN -0.070 nan 8.230 nan 0.000 0.475 147 S N 1.734 117.406 115.700 -0.046 0.000 2.537 147 S HA 0.297 4.767 4.470 0.000 0.000 0.275 147 S C 1.346 175.943 174.600 -0.005 0.000 1.272 147 S CA -0.847 57.365 58.200 0.020 0.000 1.050 147 S CB 1.134 64.335 63.200 0.002 0.000 0.961 147 S HN 0.346 nan 8.310 nan 0.000 0.496 148 V N 2.894 122.866 119.914 0.097 0.000 2.236 148 V HA -0.292 3.828 4.120 0.000 0.000 0.255 148 V C 2.785 178.829 176.094 -0.082 0.000 1.068 148 V CA 2.618 64.939 62.300 0.034 0.000 1.044 148 V CB -1.282 30.565 31.823 0.040 0.000 0.653 148 V HN 1.094 nan 8.190 nan 0.000 0.448 149 E N -0.218 119.948 120.200 -0.056 0.000 2.070 149 E HA -0.307 4.043 4.350 0.000 0.000 0.197 149 E C 1.884 178.448 176.600 -0.060 0.000 1.004 149 E CA 1.953 58.309 56.400 -0.073 0.000 0.805 149 E CB -0.160 29.508 29.700 -0.054 0.000 0.744 149 E HN 0.674 nan 8.360 nan 0.000 0.451 150 D N 0.294 120.659 120.400 -0.058 0.000 2.078 150 D HA -0.133 4.507 4.640 0.000 0.000 0.193 150 D C 1.911 178.200 176.300 -0.018 0.000 0.990 150 D CA 1.662 55.642 54.000 -0.034 0.000 0.827 150 D CB -0.678 40.087 40.800 -0.058 0.000 0.975 150 D HN 0.317 nan 8.370 nan 0.000 0.451 151 A N 1.118 123.854 122.820 -0.140 0.000 1.881 151 A HA -0.247 4.073 4.320 0.000 0.000 0.219 151 A C 2.438 180.007 177.584 -0.025 0.000 1.215 151 A CA 1.733 53.657 52.037 -0.188 0.000 0.648 151 A CB -1.168 17.449 19.000 -0.638 0.000 0.832 151 A HN 0.282 nan 8.150 nan 0.000 0.455 152 L N -2.398 118.782 121.223 -0.073 0.000 2.021 152 L HA -0.288 4.052 4.340 0.000 0.000 0.215 152 L C 2.606 179.490 176.870 0.023 0.000 1.074 152 L CA 2.331 57.146 54.840 -0.040 0.000 0.760 152 L CB -0.818 41.165 42.059 -0.127 0.000 0.889 152 L HN 0.657 nan 8.230 nan 0.000 0.433 153 Y N 0.406 120.656 120.300 -0.084 0.000 2.070 153 Y HA -0.365 4.185 4.550 0.000 0.000 0.280 153 Y C 2.564 178.443 175.900 -0.035 0.000 1.148 153 Y CA 1.758 59.812 58.100 -0.076 0.000 1.125 153 Y CB -0.191 38.218 38.460 -0.085 0.000 0.975 153 Y HN 0.045 nan 8.280 nan 0.000 0.492 154 L N 0.779 121.973 121.223 -0.048 0.000 2.021 154 L HA -0.194 4.146 4.340 0.000 0.000 0.215 154 L C 2.312 179.133 176.870 -0.081 0.000 1.074 154 L CA 2.383 57.155 54.840 -0.114 0.000 0.760 154 L CB -1.433 40.589 42.059 -0.062 0.000 0.889 154 L HN 0.401 nan 8.230 nan 0.000 0.433 155 G N -1.034 107.824 108.800 0.097 0.000 2.575 155 G HA2 -0.354 3.606 3.960 0.000 0.000 0.215 155 G HA3 -0.354 3.606 3.960 0.000 0.000 0.215 155 G C 1.612 176.510 174.900 -0.002 0.000 1.262 155 G CA 0.863 46.065 45.100 0.171 0.000 0.807 155 G HN 0.453 nan 8.290 nan 0.000 0.567 156 K N -0.100 120.264 120.400 -0.061 0.000 2.090 156 K HA -0.337 3.983 4.320 0.000 0.000 0.218 156 K C 2.567 179.060 176.600 -0.178 0.000 1.055 156 K CA 2.231 58.442 56.287 -0.128 0.000 0.941 156 K CB -0.165 32.209 32.500 -0.209 0.000 0.722 156 K HN 0.190 nan 8.250 nan 0.000 0.458 157 R N 0.644 120.937 120.500 -0.345 0.000 2.070 157 R HA -0.058 4.282 4.340 0.000 0.000 0.232 157 R C 2.212 178.440 176.300 -0.120 0.000 1.138 157 R CA 2.391 58.301 56.100 -0.317 0.000 0.936 157 R CB -0.835 29.147 30.300 -0.529 0.000 0.839 157 R HN 0.203 nan 8.270 nan 0.000 0.429 158 S N 0.424 116.066 115.700 -0.096 0.000 2.407 158 S HA -0.162 4.308 4.470 0.000 0.000 0.235 158 S C 1.778 176.394 174.600 0.027 0.000 1.036 158 S CA 1.361 59.548 58.200 -0.021 0.000 1.013 158 S CB -0.329 62.858 63.200 -0.022 0.000 0.820 158 S HN 0.219 nan 8.310 nan 0.000 0.476 159 I N 0.863 121.447 120.570 0.023 0.000 2.193 159 I HA -0.035 4.135 4.170 0.000 0.000 0.240 159 I C 2.255 178.404 176.117 0.053 0.000 1.084 159 I CA 0.676 62.003 61.300 0.045 0.000 1.365 159 I CB -1.494 36.532 38.000 0.045 0.000 1.064 159 I HN 0.258 nan 8.210 nan 0.000 0.410 160 L N 1.587 122.836 121.223 0.043 0.000 2.030 160 L HA -0.284 4.056 4.340 0.000 0.000 0.222 160 L C 2.601 179.566 176.870 0.159 0.000 1.082 160 L CA 2.501 57.392 54.840 0.085 0.000 0.785 160 L CB -1.070 41.051 42.059 0.103 0.000 0.895 160 L HN 0.267 nan 8.230 nan 0.000 0.439 161 A N -0.569 122.365 122.820 0.189 0.000 1.852 161 A HA -0.258 4.062 4.320 0.000 0.000 0.217 161 A C 2.466 180.132 177.584 0.137 0.000 1.215 161 A CA 2.984 55.167 52.037 0.243 0.000 0.641 161 A CB -1.593 17.504 19.000 0.162 0.000 0.838 161 A HN 0.682 nan 8.150 nan 0.000 0.450 162 A N -0.625 122.265 122.820 0.116 0.000 1.948 162 A HA 0.076 4.396 4.320 0.000 0.000 0.220 162 A C 2.484 180.045 177.584 -0.038 0.000 1.177 162 A CA 2.501 54.586 52.037 0.080 0.000 0.636 162 A CB -1.056 18.056 19.000 0.187 0.000 0.815 162 A HN 1.288 nan 8.150 nan 0.000 0.449 163 A N -1.208 121.607 122.820 -0.007 0.000 1.933 163 A HA -0.146 4.174 4.320 0.000 0.000 0.218 163 A C 2.016 179.522 177.584 -0.129 0.000 1.175 163 A CA 2.059 54.063 52.037 -0.056 0.000 0.628 163 A CB -0.787 18.189 19.000 -0.040 0.000 0.814 163 A HN 0.734 nan 8.150 nan 0.000 0.444 164 H N -0.273 118.643 119.070 -0.257 0.000 2.321 164 H HA -0.042 4.514 4.556 0.000 0.000 0.300 164 H C 2.246 177.348 175.328 -0.377 0.000 1.087 164 H CA 2.074 57.890 56.048 -0.386 0.000 1.319 164 H CB 0.043 29.590 29.762 -0.357 0.000 1.379 164 H HN 0.248 nan 8.280 nan 0.000 0.501 165 R N 0.391 120.579 120.500 -0.521 0.000 2.057 165 R HA 0.014 4.354 4.340 0.000 0.000 0.224 165 R C 0.245 176.196 176.300 -0.582 0.000 1.136 165 R CA 0.756 56.407 56.100 -0.747 0.000 0.968 165 R CB -0.997 28.537 30.300 -1.277 0.000 0.863 165 R HN 0.371 nan 8.270 nan 0.000 0.433 166 D N 1.122 121.223 120.400 -0.498 0.000 2.363 166 D HA 0.091 4.731 4.640 0.000 0.000 0.263 166 D C 0.919 177.109 176.300 -0.184 0.000 1.258 166 D CA 0.254 54.157 54.000 -0.162 0.000 0.907 166 D CB 1.174 42.034 40.800 0.100 0.000 1.107 166 D HN 0.178 nan 8.370 nan 0.000 0.495 167 A N 4.308 126.966 122.820 -0.270 0.000 1.917 167 A HA -0.245 4.075 4.320 0.000 0.000 0.219 167 A C 1.476 178.925 177.584 -0.226 0.000 1.182 167 A CA 1.201 53.045 52.037 -0.321 0.000 0.633 167 A CB -0.859 17.865 19.000 -0.460 0.000 0.819 167 A HN 0.719 nan 8.150 nan 0.000 0.448 168 Y N 0.801 121.086 120.300 -0.025 0.000 2.680 168 Y HA 0.121 4.671 4.550 0.000 0.000 0.303 168 Y C 1.067 176.955 175.900 -0.019 0.000 1.166 168 Y CA -0.000 58.090 58.100 -0.016 0.000 1.344 168 Y CB -0.532 37.934 38.460 0.011 0.000 1.002 168 Y HN 0.129 nan 8.280 nan 0.000 0.537 169 S N -1.491 114.263 115.700 0.089 0.000 2.689 169 S HA 0.828 5.298 4.470 0.000 0.000 0.306 169 S C 0.494 175.090 174.600 -0.007 0.000 1.104 169 S CA -0.238 57.993 58.200 0.052 0.000 0.973 169 S CB 2.057 65.294 63.200 0.061 0.000 1.121 169 S HN 0.481 nan 8.310 nan 0.000 0.523 170 G N -0.486 108.311 108.800 -0.004 0.000 2.265 170 G HA2 0.444 4.404 3.960 0.000 0.000 0.246 170 G HA3 0.444 4.404 3.960 0.000 0.000 0.246 170 G C 0.360 175.248 174.900 -0.020 0.000 1.299 170 G CA 0.227 45.308 45.100 -0.031 0.000 1.117 170 G HN 1.927 nan 8.290 nan 0.000 0.485 171 G N -1.174 107.604 108.800 -0.037 0.000 5.259 171 G HA2 0.323 4.283 3.960 0.000 0.000 0.288 171 G HA3 0.323 4.283 3.960 0.000 0.000 0.288 171 G C 0.950 175.848 174.900 -0.004 0.000 1.534 171 G CA 1.901 46.986 45.100 -0.025 0.000 1.031 171 G HN 3.013 nan 8.290 nan 0.000 0.724 172 S N -1.463 114.248 115.700 0.019 0.000 2.567 172 S HA 0.676 5.146 4.470 0.000 0.000 0.270 172 S C -1.121 173.519 174.600 0.067 0.000 1.152 172 S CA 0.001 58.228 58.200 0.045 0.000 0.835 172 S CB 2.136 65.363 63.200 0.044 0.000 1.115 172 S HN 1.519 nan 8.310 nan 0.000 0.459 173 V N 1.930 121.905 119.914 0.101 0.000 2.435 173 V HA 0.509 4.629 4.120 0.000 0.000 0.290 173 V C -0.342 175.846 176.094 0.157 0.000 1.030 173 V CA -0.674 61.698 62.300 0.120 0.000 0.881 173 V CB 1.121 33.008 31.823 0.107 0.000 0.983 173 V HN 0.935 nan 8.190 nan 0.000 0.445 174 N N 4.009 122.802 118.700 0.155 0.000 2.417 174 N HA 0.638 5.378 4.740 0.000 0.000 0.274 174 N C -1.115 174.503 175.510 0.180 0.000 0.987 174 N CA -0.546 52.618 53.050 0.191 0.000 0.912 174 N CB 1.739 40.365 38.487 0.232 0.000 1.177 174 N HN 0.550 nan 8.380 nan 0.000 0.490 175 L N 2.659 123.938 121.223 0.093 0.000 2.334 175 L HA 0.544 4.884 4.340 0.000 0.000 0.275 175 L C -1.163 175.732 176.870 0.042 0.000 1.036 175 L CA -0.687 54.220 54.840 0.111 0.000 0.807 175 L CB 0.923 43.059 42.059 0.128 0.000 1.231 175 L HN 0.544 nan 8.230 nan 0.000 0.438 176 Y N 0.573 121.020 120.300 0.244 0.000 2.442 176 Y HA 0.286 4.836 4.550 0.000 0.000 0.330 176 Y C -0.675 175.411 175.900 0.309 0.000 1.100 176 Y CA -0.745 57.498 58.100 0.240 0.000 1.034 176 Y CB 1.783 40.280 38.460 0.061 0.000 1.285 176 Y HN 0.491 nan 8.280 nan 0.000 0.440 177 H N 3.130 122.470 119.070 0.451 0.000 2.505 177 H HA 0.733 5.289 4.556 0.000 0.000 0.338 177 H C -1.724 173.803 175.328 0.332 0.000 1.057 177 H CA -0.883 55.387 56.048 0.370 0.000 1.202 177 H CB 1.363 31.411 29.762 0.478 0.000 1.466 177 H HN 0.479 nan 8.280 nan 0.000 0.499 178 V N 5.504 125.648 119.914 0.384 0.000 2.398 178 V HA 0.286 4.406 4.120 0.000 0.000 0.286 178 V C 0.228 176.411 176.094 0.148 0.000 1.026 178 V CA -0.317 62.117 62.300 0.223 0.000 0.868 178 V CB 1.427 33.388 31.823 0.231 0.000 0.982 178 V HN 0.970 nan 8.190 nan 0.000 0.443 179 T N 0.067 114.703 114.554 0.138 0.000 2.838 179 T HA 0.437 4.787 4.350 0.000 0.000 0.292 179 T C 0.658 175.465 174.700 0.178 0.000 1.113 179 T CA -0.624 61.610 62.100 0.224 0.000 1.008 179 T CB 1.994 70.833 68.868 -0.048 0.000 1.259 179 T HN 0.473 nan 8.240 nan 0.000 0.520 180 E N 0.194 120.243 120.200 -0.251 0.000 2.204 180 E HA -0.082 4.268 4.350 0.000 0.000 0.195 180 E C 0.164 176.759 176.600 -0.009 0.000 0.990 180 E CA 0.820 57.014 56.400 -0.344 0.000 0.821 180 E CB 0.118 29.407 29.700 -0.684 0.000 0.750 180 E HN 0.526 nan 8.360 nan 0.000 0.477 184 W N -0.495 120.778 121.300 -0.044 0.000 2.509 184 W HA 0.801 5.461 4.660 0.000 0.000 0.351 184 W C -0.929 175.612 176.519 0.037 0.000 1.107 184 W CA -1.333 56.026 57.345 0.023 0.000 1.264 184 W CB 0.871 30.353 29.460 0.037 0.000 1.312 184 W HN 0.413 nan 8.180 nan 0.000 0.608 185 I N 2.201 123.121 120.570 0.585 0.000 2.512 185 I HA 0.141 4.311 4.170 0.000 0.000 0.287 185 I C -1.046 175.221 176.117 0.250 0.000 1.069 185 I CA -1.134 60.380 61.300 0.358 0.000 1.056 185 I CB 1.412 39.436 38.000 0.040 0.000 1.229 185 I HN 0.324 nan 8.210 nan 0.000 0.429 186 Y N 5.599 125.946 120.300 0.079 0.000 2.411 186 Y HA 0.227 4.777 4.550 0.000 0.000 0.333 186 Y C 0.462 176.115 175.900 -0.412 0.000 1.186 186 Y CA 0.162 58.057 58.100 -0.342 0.000 1.381 186 Y CB 0.424 38.692 38.460 -0.320 0.000 1.273 186 Y HN 0.466 nan 8.280 nan 0.000 0.546 187 H N 4.215 123.057 119.070 -0.379 0.000 2.492 187 H HA 0.363 4.919 4.556 0.000 0.000 0.264 187 H C 0.582 175.624 175.328 -0.476 0.000 1.150 187 H CA 0.343 56.212 56.048 -0.299 0.000 0.962 187 H CB 0.031 29.774 29.762 -0.032 0.000 1.766 187 H HN 0.905 nan 8.280 nan 0.000 0.589 188 G N 1.573 109.702 108.800 -1.119 0.000 2.619 188 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 188 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 188 G C -0.802 173.635 174.900 -0.771 0.000 1.256 188 G CA -0.721 43.797 45.100 -0.969 0.000 0.826 188 G HN 0.380 nan 8.290 nan 0.000 0.619 189 N N 0.445 118.817 118.700 -0.548 0.000 2.569 189 N HA 0.294 5.034 4.740 0.000 0.000 0.254 189 N C -0.774 174.563 175.510 -0.288 0.000 1.004 189 N CA -0.522 52.411 53.050 -0.195 0.000 0.904 189 N CB 0.475 38.960 38.487 -0.004 0.000 1.165 189 N HN 0.615 nan 8.380 nan 0.000 0.513 190 H N 1.610 120.670 119.070 -0.017 0.000 2.594 190 H HA 0.091 4.647 4.556 0.000 0.000 0.304 190 H C -0.438 174.898 175.328 0.013 0.000 1.068 190 H CA -0.429 55.618 56.048 -0.001 0.000 1.308 190 H CB 1.508 31.270 29.762 -0.000 0.000 1.409 190 H HN 0.548 nan 8.280 nan 0.000 0.460 191 D N 3.187 123.648 120.400 0.102 0.000 2.417 191 D HA -0.044 4.596 4.640 0.000 0.000 0.250 191 D C 1.149 177.493 176.300 0.073 0.000 1.166 191 D CA -0.045 53.996 54.000 0.069 0.000 0.881 191 D CB 1.510 42.343 40.800 0.055 0.000 1.164 191 D HN 0.235 nan 8.370 nan 0.000 0.467 192 V N 4.738 124.674 119.914 0.037 0.000 2.490 192 V HA -0.181 3.939 4.120 0.000 0.000 0.250 192 V C 2.455 178.541 176.094 -0.014 0.000 1.061 192 V CA 1.944 64.246 62.300 0.005 0.000 1.064 192 V CB -0.676 31.120 31.823 -0.045 0.000 0.670 192 V HN 0.798 nan 8.190 nan 0.000 0.461 193 G N 0.285 109.087 108.800 0.004 0.000 2.599 193 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 193 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 193 G C 1.446 176.426 174.900 0.133 0.000 1.193 193 G CA 1.394 46.519 45.100 0.042 0.000 0.778 193 G HN 0.581 nan 8.290 nan 0.000 0.589 194 E N -0.325 119.969 120.200 0.156 0.000 2.112 194 E HA 0.038 4.388 4.350 0.000 0.000 0.190 194 E C 2.355 179.071 176.600 0.193 0.000 0.979 194 E CA 0.393 56.927 56.400 0.224 0.000 0.814 194 E CB -0.199 29.598 29.700 0.161 0.000 0.762 194 E HN 0.295 nan 8.360 nan 0.000 0.460 195 L N 0.657 121.952 121.223 0.121 0.000 2.012 195 L HA -0.161 4.179 4.340 0.000 0.000 0.210 195 L C 1.998 178.898 176.870 0.050 0.000 1.073 195 L CA 1.634 56.527 54.840 0.087 0.000 0.748 195 L CB -0.677 41.421 42.059 0.065 0.000 0.891 195 L HN 0.129 nan 8.230 nan 0.000 0.431 196 F N -0.692 119.142 119.950 -0.193 0.000 2.043 196 F HA -0.343 4.184 4.527 0.000 0.000 0.297 196 F C 2.026 177.691 175.800 -0.226 0.000 1.118 196 F CA 2.365 60.147 58.000 -0.363 0.000 1.202 196 F CB -0.670 37.880 39.000 -0.751 0.000 0.965 196 F HN 0.174 nan 8.300 nan 0.000 0.482 197 W N 0.687 121.991 121.300 0.007 0.000 2.317 197 W HA -0.259 4.401 4.660 0.000 0.000 0.318 197 W C 2.690 179.144 176.519 -0.108 0.000 1.227 197 W CA 1.532 58.833 57.345 -0.073 0.000 1.269 197 W CB -0.711 28.773 29.460 0.039 0.000 1.155 197 W HN -0.032 nan 8.180 nan 0.000 0.484 198 K N 0.554 121.068 120.400 0.189 0.000 2.009 198 K HA -0.231 4.089 4.320 0.000 0.000 0.210 198 K C 1.700 178.321 176.600 0.036 0.000 1.049 198 K CA 2.289 58.636 56.287 0.100 0.000 0.929 198 K CB -0.528 32.028 32.500 0.095 0.000 0.714 198 K HN 0.036 nan 8.250 nan 0.000 0.440 199 V N 1.714 121.628 119.914 -0.001 0.000 2.343 199 V HA -0.268 3.852 4.120 0.000 0.000 0.247 199 V C 2.478 178.542 176.094 -0.051 0.000 1.051 199 V CA 2.127 64.429 62.300 0.002 0.000 1.036 199 V CB -0.634 31.202 31.823 0.021 0.000 0.654 199 V HN 0.428 nan 8.190 nan 0.000 0.451 200 K N 0.337 120.639 120.400 -0.163 0.000 2.001 200 K HA -0.310 4.010 4.320 0.000 0.000 0.214 200 K C 2.245 178.825 176.600 -0.034 0.000 1.050 200 K CA 2.416 58.622 56.287 -0.136 0.000 0.934 200 K CB -0.224 32.144 32.500 -0.221 0.000 0.718 200 K HN 0.587 nan 8.250 nan 0.000 0.443 201 E N 0.437 120.640 120.200 0.006 0.000 2.013 201 E HA -0.239 4.111 4.350 0.000 0.000 0.202 201 E C 1.910 178.509 176.600 -0.002 0.000 1.018 201 E CA 2.084 58.494 56.400 0.017 0.000 0.834 201 E CB -0.017 29.703 29.700 0.033 0.000 0.770 201 E HN 0.359 nan 8.360 nan 0.000 0.459 202 E N 0.001 120.199 120.200 -0.004 0.000 2.070 202 E HA -0.267 4.083 4.350 0.000 0.000 0.197 202 E C 2.184 178.767 176.600 -0.029 0.000 1.004 202 E CA 1.511 57.899 56.400 -0.019 0.000 0.805 202 E CB -0.119 29.566 29.700 -0.024 0.000 0.744 202 E HN 0.338 nan 8.360 nan 0.000 0.451 203 E N -1.097 119.090 120.200 -0.022 0.000 2.230 203 E HA -0.049 4.301 4.350 0.000 0.000 0.192 203 E C 1.116 177.691 176.600 -0.042 0.000 0.987 203 E CA 0.628 57.011 56.400 -0.029 0.000 0.841 203 E CB 0.288 29.985 29.700 -0.005 0.000 0.783 203 E HN 0.356 nan 8.360 nan 0.000 0.481 204 G N 0.721 109.498 108.800 -0.039 0.000 2.176 204 G HA2 -0.327 3.633 3.960 0.000 0.000 0.253 204 G HA3 -0.327 3.633 3.960 0.000 0.000 0.253 204 G C 0.486 175.358 174.900 -0.047 0.000 0.979 204 G CA 0.588 45.669 45.100 -0.032 0.000 0.641 204 G HN 0.458 nan 8.290 nan 0.000 0.530 205 S N -0.763 114.878 115.700 -0.098 0.000 2.598 205 S HA 0.658 5.128 4.470 0.000 0.000 0.267 205 S C 0.699 175.245 174.600 -0.090 0.000 1.189 205 S CA 0.268 58.366 58.200 -0.169 0.000 1.010 205 S CB 0.305 63.295 63.200 -0.349 0.000 1.084 205 S HN 1.211 nan 8.310 nan 0.000 0.541 206 F N 0.092 119.996 119.950 -0.077 0.000 3.067 206 F HA -0.187 4.340 4.527 0.000 0.000 0.279 206 F C 1.156 176.957 175.800 0.001 0.000 0.945 206 F CA 0.411 58.382 58.000 -0.050 0.000 0.948 206 F CB -2.621 36.282 39.000 -0.162 0.000 0.898 206 F HN 0.766 nan 8.300 nan 0.000 0.746 207 N N 0.515 119.290 118.700 0.125 0.000 2.166 207 N HA -0.197 4.543 4.740 0.000 0.000 0.186 207 N C 1.702 177.290 175.510 0.129 0.000 1.019 207 N CA 1.463 54.575 53.050 0.103 0.000 0.856 207 N CB -0.166 38.353 38.487 0.054 0.000 0.993 207 N HN 0.397 nan 8.380 nan 0.000 0.426 208 N N -0.266 118.522 118.700 0.146 0.000 2.443 208 N HA -0.076 4.664 4.740 0.000 0.000 0.184 208 N C -0.658 174.949 175.510 0.162 0.000 1.037 208 N CA 0.294 53.427 53.050 0.138 0.000 0.896 208 N CB 0.082 38.652 38.487 0.138 0.000 0.959 208 N HN -0.006 nan 8.380 nan 0.000 0.442 209 V N 1.106 121.149 119.914 0.214 0.000 2.732 209 V HA 0.174 4.294 4.120 0.000 0.000 0.297 209 V C 0.421 176.648 176.094 0.222 0.000 1.060 209 V CA -0.640 61.798 62.300 0.231 0.000 1.038 209 V CB 1.249 33.255 31.823 0.304 0.000 1.003 209 V HN -0.025 nan 8.190 nan 0.000 0.481 210 I N 2.846 123.546 120.570 0.216 0.000 2.392 210 I HA 0.847 5.018 4.170 0.000 0.000 0.295 210 I C 0.590 176.848 176.117 0.236 0.000 0.985 210 I CA 0.802 62.210 61.300 0.180 0.000 1.221 210 I CB 1.271 39.342 38.000 0.119 0.000 1.366 210 I HN 0.932 nan 8.210 nan 0.000 0.467 211 G N 0.000 108.898 108.800 0.164 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.143 45.100 0.072 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925