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 2wdn_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 2 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 3 V N 0.968 120.840 119.914 -0.069 0.000 3.124 3 V HA -0.096 4.024 4.120 -0.000 0.000 0.452 3 V C -0.332 175.715 176.094 -0.078 0.000 0.682 3 V CA 0.380 62.637 62.300 -0.072 0.000 1.988 3 V CB -1.315 30.489 31.823 -0.032 0.000 2.464 3 V HN 0.726 nan 8.190 nan 0.000 0.493 4 K N 3.218 123.549 120.400 -0.115 0.000 2.295 4 K HA 0.618 4.938 4.320 -0.000 0.000 0.270 4 K C -0.105 176.419 176.600 -0.127 0.000 1.011 4 K CA -0.310 55.868 56.287 -0.181 0.000 0.953 4 K CB 1.043 33.365 32.500 -0.297 0.000 0.956 4 K HN 0.607 nan 8.250 nan 0.000 0.477 5 K N 1.792 122.075 120.400 -0.194 0.000 2.375 5 K HA 0.465 4.785 4.320 -0.000 0.000 0.249 5 K C -1.427 175.088 176.600 -0.142 0.000 0.942 5 K CA -0.671 55.608 56.287 -0.014 0.000 0.806 5 K CB 0.836 33.349 32.500 0.021 0.000 1.227 5 K HN 0.255 nan 8.250 nan 0.000 0.430 6 F N 1.581 121.553 119.950 0.036 0.000 2.522 6 F HA 0.464 4.991 4.527 0.000 0.000 0.324 6 F C 0.362 176.201 175.800 0.064 0.000 1.077 6 F CA -0.917 57.133 58.000 0.083 0.000 0.944 6 F CB 1.424 40.462 39.000 0.062 0.000 1.175 6 F HN 0.251 nan 8.300 nan 0.000 0.468 7 K N 2.990 123.587 120.400 0.328 0.000 2.276 7 K HA 0.149 4.469 4.320 -0.000 0.000 0.259 7 K C -2.080 174.610 176.600 0.151 0.000 1.001 7 K CA -1.338 55.085 56.287 0.225 0.000 0.927 7 K CB 0.273 32.918 32.500 0.242 0.000 0.969 7 K HN 0.285 nan 8.250 nan 0.000 0.490 8 P HA -0.021 nan 4.420 nan 0.000 0.225 8 P C -0.651 176.610 177.300 -0.066 0.000 1.768 8 P CA 0.052 63.082 63.100 -0.115 0.000 0.943 8 P CB -0.641 30.979 31.700 -0.133 0.000 1.936 9 Y N -0.931 119.364 120.300 -0.008 0.000 2.488 9 Y HA 0.404 4.954 4.550 -0.000 0.000 0.319 9 Y C 0.398 176.286 175.900 -0.021 0.000 1.212 9 Y CA -0.572 57.525 58.100 -0.006 0.000 1.273 9 Y CB -0.637 37.834 38.460 0.019 0.000 1.074 9 Y HN 0.126 nan 8.280 nan 0.000 0.503 10 T N 0.133 114.552 114.554 -0.224 0.000 3.402 10 T HA 0.182 4.532 4.350 -0.000 0.000 0.413 10 T C -3.376 171.160 174.700 -0.273 0.000 1.695 10 T CA -1.261 60.717 62.100 -0.204 0.000 1.127 10 T CB 1.207 69.952 68.868 -0.205 0.000 1.562 10 T HN -0.031 nan 8.240 nan 0.000 0.470 11 P HA 0.153 nan 4.420 nan 0.000 0.271 11 P C 0.937 178.078 177.300 -0.266 0.000 1.238 11 P CA 1.527 64.473 63.100 -0.257 0.000 0.794 11 P CB 0.614 32.212 31.700 -0.170 0.000 0.959 12 S N -0.212 115.317 115.700 -0.285 0.000 1.891 12 S HA -0.335 4.135 4.470 -0.000 0.000 0.224 12 S C 1.632 176.086 174.600 -0.243 0.000 0.993 12 S CA 1.594 59.687 58.200 -0.178 0.000 1.595 12 S CB -2.221 60.900 63.200 -0.132 0.000 2.103 12 S HN 0.583 nan 8.310 nan 0.000 0.555 13 R N 2.835 123.134 120.500 -0.335 0.000 2.316 13 R HA 0.170 4.510 4.340 -0.000 0.000 0.202 13 R C 2.453 178.546 176.300 -0.346 0.000 1.029 13 R CA 1.436 57.270 56.100 -0.443 0.000 1.018 13 R CB -0.332 29.577 30.300 -0.652 0.000 0.888 13 R HN 0.888 nan 8.270 nan 0.000 0.471 14 R N -1.703 118.584 120.500 -0.355 0.000 2.080 14 R HA 0.015 4.355 4.340 -0.000 0.000 0.222 14 R C 1.453 177.668 176.300 -0.140 0.000 1.107 14 R CA 1.195 57.106 56.100 -0.315 0.000 0.980 14 R CB -0.577 29.383 30.300 -0.567 0.000 0.879 14 R HN 0.240 nan 8.270 nan 0.000 0.439 15 F N 0.935 120.842 119.950 -0.072 0.000 2.710 15 F HA 0.231 4.758 4.527 -0.000 0.000 0.298 15 F C 1.458 177.223 175.800 -0.059 0.000 1.137 15 F CA -0.629 57.337 58.000 -0.056 0.000 1.444 15 F CB 0.215 39.173 39.000 -0.069 0.000 1.111 15 F HN -0.025 nan 8.300 nan 0.000 0.580 16 M N 1.346 120.973 119.600 0.045 0.000 2.248 16 M HA 0.128 4.608 4.480 -0.000 0.000 0.337 16 M C -0.039 176.329 176.300 0.113 0.000 1.121 16 M CA 0.624 55.894 55.300 -0.050 0.000 1.155 16 M CB 0.647 33.051 32.600 -0.327 0.000 1.514 16 M HN 0.038 nan 8.290 nan 0.000 0.452 17 T N 1.295 115.926 114.554 0.128 0.000 2.932 17 T HA 0.700 5.050 4.350 -0.000 0.000 0.318 17 T C -0.926 173.887 174.700 0.189 0.000 1.265 17 T CA -1.023 61.222 62.100 0.242 0.000 1.036 17 T CB 1.316 70.255 68.868 0.118 0.000 1.209 17 T HN 0.436 nan 8.240 nan 0.000 0.484 18 V N 0.989 121.025 119.914 0.204 0.000 3.046 18 V HA 0.895 5.015 4.120 -0.000 0.000 0.316 18 V C 0.623 176.642 176.094 -0.125 0.000 1.104 18 V CA -1.068 61.275 62.300 0.071 0.000 1.006 18 V CB 1.967 33.874 31.823 0.140 0.000 1.058 18 V HN 1.375 nan 8.190 nan 0.000 0.440 19 A N 1.063 123.710 122.820 -0.288 0.000 2.371 19 A HA 0.373 4.693 4.320 -0.000 0.000 0.257 19 A C 0.081 177.229 177.584 -0.727 0.000 1.089 19 A CA -0.207 51.605 52.037 -0.375 0.000 0.794 19 A CB 0.163 19.068 19.000 -0.159 0.000 1.029 19 A HN 0.895 nan 8.150 nan 0.000 0.488 20 D N 1.585 121.766 120.400 -0.366 0.000 2.371 20 D HA 0.083 4.723 4.640 -0.000 0.000 0.256 20 D C -0.550 175.636 176.300 -0.190 0.000 1.193 20 D CA 0.244 54.077 54.000 -0.277 0.000 0.881 20 D CB 0.184 40.920 40.800 -0.107 0.000 1.143 20 D HN 0.442 nan 8.370 nan 0.000 0.473 21 F N 2.163 122.129 119.950 0.026 0.000 2.713 21 F HA 0.006 4.533 4.527 0.000 0.000 0.294 21 F C 2.211 178.019 175.800 0.013 0.000 1.152 21 F CA -0.626 57.390 58.000 0.025 0.000 1.385 21 F CB 0.381 39.384 39.000 0.004 0.000 0.981 21 F HN 0.349 nan 8.300 nan 0.000 0.514 22 S N -1.097 114.694 115.700 0.151 0.000 2.425 22 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 22 S C 1.763 176.410 174.600 0.079 0.000 1.024 22 S CA 0.417 58.672 58.200 0.091 0.000 0.951 22 S CB -0.108 63.120 63.200 0.047 0.000 0.796 22 S HN 0.260 nan 8.310 nan 0.000 0.498 23 E N 1.883 122.136 120.200 0.088 0.000 2.118 23 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 23 E C 2.007 178.643 176.600 0.060 0.000 0.992 23 E CA 1.043 57.481 56.400 0.063 0.000 0.804 23 E CB -0.501 29.240 29.700 0.068 0.000 0.741 23 E HN 0.611 nan 8.360 nan 0.000 0.458 24 I N 1.162 121.790 120.570 0.096 0.000 3.035 24 I HA -0.028 4.142 4.170 -0.000 0.000 0.271 24 I C 0.014 176.154 176.117 0.039 0.000 1.190 24 I CA 0.697 62.035 61.300 0.063 0.000 1.472 24 I CB -0.386 37.666 38.000 0.086 0.000 1.116 24 I HN -0.189 nan 8.210 nan 0.000 0.443 25 T N 6.224 120.816 114.554 0.063 0.000 2.474 25 T HA -0.075 4.275 4.350 -0.000 0.000 0.231 25 T C 0.031 174.743 174.700 0.019 0.000 1.125 25 T CA 0.784 62.909 62.100 0.041 0.000 1.828 25 T CB -0.984 67.915 68.868 0.052 0.000 1.108 25 T HN 0.477 nan 8.240 nan 0.000 0.479 26 K N 2.657 123.060 120.400 0.005 0.000 2.925 26 K HA -0.030 4.290 4.320 -0.000 0.000 0.349 26 K C -0.680 175.917 176.600 -0.004 0.000 1.309 26 K CA -0.096 56.192 56.287 0.002 0.000 1.066 26 K CB -0.264 32.238 32.500 0.003 0.000 1.327 26 K HN 0.416 nan 8.250 nan 0.000 0.436 27 T N 3.435 117.988 114.554 -0.001 0.000 1.654 27 T HA -0.121 4.229 4.350 -0.000 0.000 0.631 27 T C 0.450 175.142 174.700 -0.012 0.000 0.940 27 T CA 1.831 63.933 62.100 0.003 0.000 3.353 27 T CB -0.285 68.594 68.868 0.018 0.000 1.933 27 T HN 0.675 nan 8.240 nan 0.000 0.395 28 E N 3.658 123.844 120.200 -0.023 0.000 2.162 28 E HA 0.190 4.540 4.350 -0.000 0.000 0.193 28 E C -1.683 174.904 176.600 -0.022 0.000 0.953 28 E CA 0.260 56.631 56.400 -0.048 0.000 0.849 28 E CB -0.219 29.432 29.700 -0.080 0.000 0.810 28 E HN 0.620 nan 8.360 nan 0.000 0.470 29 P HA 0.120 nan 4.420 nan 0.000 0.276 29 P C -0.492 176.837 177.300 0.047 0.000 1.264 29 P CA 0.023 63.133 63.100 0.017 0.000 0.769 29 P CB 0.961 32.671 31.700 0.016 0.000 0.840 30 E N 2.432 122.668 120.200 0.061 0.000 2.413 30 E HA 0.026 4.376 4.350 -0.000 0.000 0.263 30 E C 0.228 176.905 176.600 0.127 0.000 1.015 30 E CA 0.211 56.682 56.400 0.119 0.000 0.916 30 E CB 0.213 29.980 29.700 0.110 0.000 0.947 30 E HN 0.141 nan 8.360 nan 0.000 0.440 31 K N 1.636 122.149 120.400 0.188 0.000 2.419 31 K HA -0.026 4.294 4.320 -0.000 0.000 0.282 31 K C 0.970 177.588 176.600 0.031 0.000 1.056 31 K CA 0.529 56.865 56.287 0.081 0.000 1.035 31 K CB -0.002 32.502 32.500 0.008 0.000 0.921 31 K HN 0.417 nan 8.250 nan 0.000 0.472 32 S N 3.837 119.551 115.700 0.024 0.000 2.461 32 S HA -0.121 4.349 4.470 -0.000 0.000 0.249 32 S C 0.629 175.227 174.600 -0.003 0.000 1.012 32 S CA 0.795 59.004 58.200 0.014 0.000 0.982 32 S CB -0.155 63.051 63.200 0.011 0.000 0.764 32 S HN 0.549 nan 8.310 nan 0.000 0.506 33 L N -0.095 121.110 121.223 -0.030 0.000 2.303 33 L HA 0.468 4.808 4.340 -0.000 0.000 0.266 33 L C 1.039 177.846 176.870 -0.105 0.000 1.011 33 L CA -0.122 54.688 54.840 -0.050 0.000 0.818 33 L CB 1.517 43.545 42.059 -0.052 0.000 1.326 33 L HN 0.153 nan 8.230 nan 0.000 0.435 34 V N 0.474 120.321 119.914 -0.113 0.000 0.621 34 V HA -0.382 3.738 4.120 -0.000 0.000 0.092 34 V C 2.017 178.046 176.094 -0.108 0.000 1.583 34 V CA 1.913 64.097 62.300 -0.193 0.000 3.311 34 V CB -1.670 29.872 31.823 -0.468 0.000 0.582 34 V HN 1.038 nan 8.190 nan 0.000 0.594 35 K N 3.347 123.700 120.400 -0.078 0.000 2.031 35 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 35 K C -1.615 175.032 176.600 0.077 0.000 1.049 35 K CA 1.903 58.228 56.287 0.063 0.000 0.939 35 K CB -1.796 30.828 32.500 0.207 0.000 0.717 35 K HN 0.629 nan 8.250 nan 0.000 0.438 36 P HA -0.080 nan 4.420 nan 0.000 0.255 36 P C -0.570 176.788 177.300 0.097 0.000 1.151 36 P CA 0.973 64.114 63.100 0.068 0.000 0.767 36 P CB 0.085 31.808 31.700 0.038 0.000 0.736 37 L N 2.513 123.814 121.223 0.129 0.000 2.969 37 L HA 0.161 4.501 4.340 -0.000 0.000 0.250 37 L C 0.267 177.214 176.870 0.128 0.000 0.953 37 L CA -0.745 54.178 54.840 0.139 0.000 1.066 37 L CB 1.381 43.582 42.059 0.236 0.000 1.497 37 L HN 0.299 nan 8.230 nan 0.000 0.512 38 K N 4.628 125.072 120.400 0.074 0.000 2.440 38 K HA -0.057 4.263 4.320 -0.000 0.000 0.275 38 K C -0.365 176.266 176.600 0.052 0.000 1.082 38 K CA 0.470 56.793 56.287 0.059 0.000 1.135 38 K CB 0.464 32.984 32.500 0.034 0.000 0.864 38 K HN 0.450 nan 8.250 nan 0.000 0.479 39 K N 3.942 124.388 120.400 0.077 0.000 2.263 39 K HA 0.122 4.442 4.320 -0.000 0.000 0.272 39 K C -1.029 175.593 176.600 0.036 0.000 1.033 39 K CA -0.501 55.817 56.287 0.052 0.000 0.884 39 K CB 1.117 33.702 32.500 0.142 0.000 1.107 39 K HN 0.497 nan 8.250 nan 0.000 0.460 40 T N 2.756 117.313 114.554 0.004 0.000 2.761 40 T HA 0.221 4.571 4.350 -0.000 0.000 0.296 40 T C 0.307 175.019 174.700 0.020 0.000 0.934 40 T CA -0.455 61.651 62.100 0.010 0.000 1.091 40 T CB 1.176 70.042 68.868 -0.004 0.000 0.896 40 T HN 0.720 nan 8.240 nan 0.000 0.515 41 G N 1.047 109.865 108.800 0.030 0.000 2.451 41 G HA2 0.647 4.607 3.960 -0.000 0.000 0.303 41 G HA3 0.647 4.607 3.960 -0.000 0.000 0.303 41 G C -0.060 174.857 174.900 0.028 0.000 1.166 41 G CA -0.608 44.516 45.100 0.038 0.000 0.884 41 G HN 1.020 nan 8.290 nan 0.000 0.514 42 G N 0.424 109.243 108.800 0.031 0.000 1.950 42 G HA2 0.364 4.324 3.960 -0.000 0.000 0.231 42 G HA3 0.364 4.324 3.960 -0.000 0.000 0.231 42 G C 0.170 175.084 174.900 0.025 0.000 1.685 42 G CA -0.477 44.637 45.100 0.024 0.000 0.922 42 G HN 0.858 nan 8.290 nan 0.000 0.717 43 R N 0.881 121.396 120.500 0.025 0.000 2.323 43 R HA 0.157 4.497 4.340 -0.000 0.000 0.198 43 R C 0.785 177.092 176.300 0.011 0.000 0.988 43 R CA 0.531 56.645 56.100 0.023 0.000 1.041 43 R CB -0.281 30.033 30.300 0.023 0.000 0.926 43 R HN 0.564 nan 8.270 nan 0.000 0.476 44 N N -0.244 118.460 118.700 0.008 0.000 2.761 44 N HA 0.163 4.903 4.740 -0.000 0.000 0.283 44 N C -0.699 174.812 175.510 0.003 0.000 1.377 44 N CA -0.680 52.372 53.050 0.004 0.000 0.791 44 N CB 0.583 39.070 38.487 0.000 0.000 1.540 44 N HN 0.031 nan 8.380 nan 0.000 0.539 45 N N 0.172 118.873 118.700 0.001 0.000 1.746 45 N HA 0.060 4.800 4.740 -0.000 0.000 0.227 45 N C -0.440 175.069 175.510 -0.001 0.000 1.154 45 N CA 0.505 53.555 53.050 -0.001 0.000 1.033 45 N CB -0.620 37.865 38.487 -0.003 0.000 1.387 45 N HN 0.543 nan 8.380 nan 0.000 0.443 46 Q N -0.145 119.655 119.800 -0.001 0.000 2.771 46 Q HA 0.602 4.942 4.340 -0.000 0.000 0.239 46 Q C 0.063 176.063 176.000 0.000 0.000 1.231 46 Q CA 0.065 55.868 55.803 -0.001 0.000 1.056 46 Q CB 0.616 29.354 28.738 -0.002 0.000 1.284 46 Q HN 0.841 nan 8.270 nan 0.000 0.558 47 G N 0.374 109.175 108.800 0.001 0.000 2.134 47 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.225 47 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.225 47 G C -0.547 174.354 174.900 0.001 0.000 1.944 47 G CA -0.967 44.134 45.100 0.001 0.000 1.512 47 G HN 0.320 nan 8.290 nan 0.000 0.493 48 R N 1.659 122.161 120.500 0.002 0.000 2.679 48 R HA 0.536 4.876 4.340 -0.000 0.000 0.269 48 R C 0.949 177.250 176.300 0.001 0.000 1.076 48 R CA -0.053 56.049 56.100 0.003 0.000 1.160 48 R CB 0.066 30.372 30.300 0.010 0.000 1.054 48 R HN 1.059 nan 8.270 nan 0.000 0.507 49 I N -1.064 119.504 120.570 -0.004 0.000 2.519 49 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 49 I C 0.374 176.495 176.117 0.007 0.000 1.047 49 I CA -0.093 61.201 61.300 -0.009 0.000 1.381 49 I CB 1.408 39.386 38.000 -0.036 0.000 1.417 49 I HN 0.718 nan 8.210 nan 0.000 0.540 50 T N 2.055 116.614 114.554 0.008 0.000 3.275 50 T HA 0.379 4.729 4.350 -0.000 0.000 0.298 50 T C -0.055 174.656 174.700 0.019 0.000 0.988 50 T CA -0.260 61.850 62.100 0.017 0.000 0.936 50 T CB -0.197 68.671 68.868 -0.001 0.000 1.159 50 T HN 0.453 nan 8.240 nan 0.000 0.519 51 V N 2.255 122.181 119.914 0.021 0.000 2.944 51 V HA 0.326 4.446 4.120 -0.000 0.000 0.259 51 V C -0.107 175.987 176.094 0.001 0.000 0.849 51 V CA -1.282 61.041 62.300 0.037 0.000 0.976 51 V CB 0.533 32.380 31.823 0.039 0.000 0.997 51 V HN 0.405 nan 8.190 nan 0.000 0.498 52 R N 2.001 122.462 120.500 -0.065 0.000 2.829 52 R HA 0.163 4.503 4.340 -0.000 0.000 0.267 52 R C 0.519 176.670 176.300 -0.249 0.000 0.985 52 R CA 0.242 56.113 56.100 -0.381 0.000 1.128 52 R CB -0.171 29.625 30.300 -0.840 0.000 1.010 52 R HN 0.489 nan 8.270 nan 0.000 0.449 53 F N -2.919 117.017 119.950 -0.023 0.000 3.034 53 F HA -0.279 4.248 4.527 0.000 0.000 0.286 53 F C 0.095 175.905 175.800 0.017 0.000 0.804 53 F CA 0.735 58.726 58.000 -0.016 0.000 1.161 53 F CB -1.353 37.602 39.000 -0.075 0.000 1.317 53 F HN 0.428 nan 8.300 nan 0.000 0.453 54 R N 0.600 121.170 120.500 0.117 0.000 2.720 54 R HA 0.901 5.241 4.340 -0.000 0.000 0.272 54 R C 0.647 176.998 176.300 0.085 0.000 0.991 54 R CA -0.237 55.927 56.100 0.107 0.000 1.010 54 R CB 1.508 31.857 30.300 0.081 0.000 1.141 54 R HN 0.405 nan 8.270 nan 0.000 0.494 55 G N -1.057 107.798 108.800 0.091 0.000 2.359 55 G HA2 0.365 4.325 3.960 -0.000 0.000 0.314 55 G HA3 0.365 4.325 3.960 -0.000 0.000 0.314 55 G C -0.118 174.839 174.900 0.094 0.000 1.364 55 G CA 0.264 45.411 45.100 0.079 0.000 0.978 55 G HN 0.833 nan 8.290 nan 0.000 0.615 56 G N -0.807 108.043 108.800 0.082 0.000 2.633 56 G HA2 0.444 4.404 3.960 -0.000 0.000 0.263 56 G HA3 0.444 4.404 3.960 -0.000 0.000 0.263 56 G C 1.554 176.524 174.900 0.117 0.000 1.310 56 G CA 1.625 46.781 45.100 0.093 0.000 0.914 56 G HN 3.185 nan 8.290 nan 0.000 0.569 57 G N -2.124 106.765 108.800 0.149 0.000 3.409 57 G HA2 0.320 4.280 3.960 -0.000 0.000 0.686 57 G HA3 0.320 4.280 3.960 -0.000 0.000 0.686 57 G C -0.052 174.960 174.900 0.185 0.000 1.017 57 G CA 0.738 45.956 45.100 0.197 0.000 0.854 57 G HN 2.372 nan 8.290 nan 0.000 0.508 58 H N 0.988 120.122 119.070 0.107 0.000 3.185 58 H HA 0.060 4.616 4.556 0.000 0.000 0.292 58 H C 1.209 176.573 175.328 0.060 0.000 0.923 58 H CA 1.313 57.392 56.048 0.052 0.000 1.364 58 H CB 0.589 30.373 29.762 0.037 0.000 1.243 58 H HN 0.845 nan 8.280 nan 0.000 0.570 59 K N 4.148 124.454 120.400 -0.157 0.000 2.491 59 K HA -0.043 4.277 4.320 -0.000 0.000 0.279 59 K C -0.377 176.369 176.600 0.243 0.000 1.026 59 K CA 0.297 56.590 56.287 0.009 0.000 1.070 59 K CB 0.329 32.762 32.500 -0.111 0.000 0.887 59 K HN 0.646 nan 8.250 nan 0.000 0.481 60 R N 5.149 125.760 120.500 0.184 0.000 2.480 60 R HA 0.328 4.668 4.340 -0.000 0.000 0.306 60 R C -1.235 175.157 176.300 0.154 0.000 0.958 60 R CA -0.896 55.320 56.100 0.192 0.000 0.861 60 R CB 0.724 31.133 30.300 0.181 0.000 1.171 60 R HN 0.503 nan 8.270 nan 0.000 0.445 61 L N 4.891 126.199 121.223 0.142 0.000 2.334 61 L HA 0.315 4.655 4.340 -0.000 0.000 0.277 61 L C -0.839 176.122 176.870 0.153 0.000 1.075 61 L CA -0.350 54.571 54.840 0.134 0.000 0.804 61 L CB 0.933 43.054 42.059 0.103 0.000 1.174 61 L HN 0.666 nan 8.230 nan 0.000 0.438 62 Y N 4.258 124.591 120.300 0.054 0.000 2.335 62 Y HA 0.480 5.030 4.550 0.000 0.000 0.323 62 Y C -0.237 175.700 175.900 0.062 0.000 1.224 62 Y CA -0.419 57.710 58.100 0.050 0.000 1.241 62 Y CB 0.861 39.347 38.460 0.043 0.000 1.235 62 Y HN 0.582 nan 8.280 nan 0.000 0.492 63 R N 6.490 126.419 120.500 -0.952 0.000 2.476 63 R HA 0.380 4.720 4.340 -0.000 0.000 0.305 63 R C -1.105 174.744 176.300 -0.753 0.000 0.965 63 R CA -0.792 54.997 56.100 -0.518 0.000 0.867 63 R CB 1.425 31.573 30.300 -0.254 0.000 1.176 63 R HN 0.756 nan 8.270 nan 0.000 0.447 64 I N 3.261 123.738 120.570 -0.154 0.000 2.416 64 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 64 I C 0.034 176.119 176.117 -0.054 0.000 1.051 64 I CA -0.563 60.763 61.300 0.044 0.000 1.375 64 I CB 0.585 38.673 38.000 0.147 0.000 1.407 64 I HN 0.489 nan 8.210 nan 0.000 0.516 65 I N 3.749 124.217 120.570 -0.171 0.000 2.982 65 I HA 0.574 4.744 4.170 -0.000 0.000 0.312 65 I C -1.002 174.862 176.117 -0.421 0.000 1.041 65 I CA -0.844 60.283 61.300 -0.288 0.000 1.053 65 I CB 1.447 39.154 38.000 -0.490 0.000 1.248 65 I HN 0.660 nan 8.210 nan 0.000 0.471 66 D N 2.223 122.410 120.400 -0.355 0.000 2.359 66 D HA 0.355 4.995 4.640 -0.000 0.000 0.230 66 D C -0.607 175.536 176.300 -0.261 0.000 1.118 66 D CA -0.162 53.672 54.000 -0.276 0.000 0.844 66 D CB -0.027 40.687 40.800 -0.143 0.000 1.059 66 D HN 0.443 nan 8.370 nan 0.000 0.493 67 F N 3.102 122.999 119.950 -0.089 0.000 2.668 67 F HA 0.178 4.705 4.527 -0.000 0.000 0.297 67 F C 0.552 176.250 175.800 -0.169 0.000 1.124 67 F CA -0.497 57.459 58.000 -0.073 0.000 1.353 67 F CB 0.330 39.317 39.000 -0.021 0.000 0.992 67 F HN 0.279 nan 8.300 nan 0.000 0.524 68 K N -0.501 119.774 120.400 -0.208 0.000 3.072 68 K HA 0.215 4.535 4.320 -0.000 0.000 0.216 68 K C 0.203 176.366 176.600 -0.728 0.000 1.253 68 K CA -0.548 55.315 56.287 -0.707 0.000 0.891 68 K CB 0.148 31.722 32.500 -1.543 0.000 1.224 68 K HN -0.007 nan 8.250 nan 0.000 0.570 69 R N 0.995 121.316 120.500 -0.297 0.000 2.377 69 R HA -0.082 4.258 4.340 -0.000 0.000 0.207 69 R C 0.603 176.756 176.300 -0.246 0.000 1.075 69 R CA 1.375 57.362 56.100 -0.189 0.000 1.035 69 R CB -0.058 30.263 30.300 0.034 0.000 0.857 69 R HN 0.775 nan 8.270 nan 0.000 0.475 70 W N 0.351 121.441 121.300 -0.350 0.000 2.848 70 W HA 0.000 4.660 4.660 -0.000 0.000 0.241 70 W C 0.551 176.940 176.519 -0.216 0.000 1.289 70 W CA -0.267 56.808 57.345 -0.450 0.000 1.396 70 W CB -0.187 28.832 29.460 -0.735 0.000 1.138 70 W HN -0.068 nan 8.180 nan 0.000 0.677 71 D N 1.674 121.806 120.400 -0.446 0.000 2.087 71 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 71 D C 0.592 176.818 176.300 -0.124 0.000 0.993 71 D CA 1.554 55.395 54.000 -0.263 0.000 0.828 71 D CB -0.309 40.289 40.800 -0.337 0.000 0.968 71 D HN 0.296 nan 8.370 nan 0.000 0.448 72 K N 1.592 121.877 120.400 -0.192 0.000 2.363 72 K HA 0.262 4.582 4.320 -0.000 0.000 0.240 72 K C -0.605 175.977 176.600 -0.030 0.000 1.169 72 K CA -0.249 55.927 56.287 -0.186 0.000 1.131 72 K CB 1.262 33.462 32.500 -0.500 0.000 1.771 72 K HN -0.086 nan 8.250 nan 0.000 0.380 73 V N 0.673 120.613 119.914 0.043 0.000 2.572 73 V HA 0.172 4.292 4.120 -0.000 0.000 0.291 73 V C 1.533 177.690 176.094 0.104 0.000 1.039 73 V CA 0.431 62.803 62.300 0.120 0.000 1.055 73 V CB 0.461 32.377 31.823 0.156 0.000 0.969 73 V HN 0.996 nan 8.190 nan 0.000 0.482 74 G N 4.168 113.046 108.800 0.131 0.000 2.320 74 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 74 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 74 G C 0.158 175.124 174.900 0.110 0.000 1.033 74 G CA 0.162 45.328 45.100 0.109 0.000 0.620 74 G HN 0.677 nan 8.290 nan 0.000 0.517 75 I N 4.393 125.028 120.570 0.109 0.000 2.436 75 I HA 0.294 4.463 4.170 -0.000 0.000 0.289 75 I C -1.460 174.830 176.117 0.289 0.000 1.083 75 I CA -1.797 59.590 61.300 0.145 0.000 1.372 75 I CB 1.038 39.072 38.000 0.058 0.000 1.408 75 I HN 0.052 nan 8.210 nan 0.000 0.516 76 P HA 0.477 nan 4.420 nan 0.000 0.282 76 P C -1.161 176.215 177.300 0.127 0.000 1.259 76 P CA -0.426 62.775 63.100 0.169 0.000 0.826 76 P CB 2.064 33.821 31.700 0.096 0.000 1.064 77 A N 1.068 123.830 122.820 -0.097 0.000 2.539 77 A HA 0.572 4.892 4.320 -0.000 0.000 0.296 77 A C -0.848 176.628 177.584 -0.180 0.000 1.073 77 A CA -0.796 51.069 52.037 -0.287 0.000 0.700 77 A CB 1.517 19.926 19.000 -0.985 0.000 1.296 77 A HN 0.523 nan 8.150 nan 0.000 0.405 78 K N 1.607 121.928 120.400 -0.133 0.000 2.183 78 K HA 0.516 4.836 4.320 -0.000 0.000 0.274 78 K C -0.992 175.510 176.600 -0.164 0.000 1.009 78 K CA -0.432 55.798 56.287 -0.096 0.000 0.888 78 K CB 1.203 33.685 32.500 -0.030 0.000 1.078 78 K HN 0.435 nan 8.250 nan 0.000 0.459 79 V N 5.346 125.176 119.914 -0.139 0.000 2.377 79 V HA -0.024 4.096 4.120 -0.000 0.000 0.254 79 V C 1.412 177.398 176.094 -0.180 0.000 1.060 79 V CA 0.381 62.588 62.300 -0.155 0.000 1.068 79 V CB -0.133 31.634 31.823 -0.094 0.000 1.113 79 V HN 0.985 nan 8.190 nan 0.000 0.484 80 A N 4.397 127.019 122.820 -0.331 0.000 1.908 80 A HA 0.365 4.685 4.320 -0.000 0.000 0.218 80 A C 1.162 178.643 177.584 -0.172 0.000 1.181 80 A CA 1.590 53.394 52.037 -0.390 0.000 0.627 80 A CB -0.007 18.372 19.000 -1.034 0.000 0.818 80 A HN 1.400 nan 8.150 nan 0.000 0.445 81 A N -2.140 120.602 122.820 -0.130 0.000 2.583 81 A HA 0.574 4.894 4.320 -0.000 0.000 0.292 81 A C -1.232 176.322 177.584 -0.050 0.000 1.045 81 A CA -0.549 51.452 52.037 -0.060 0.000 0.672 81 A CB 0.237 19.220 19.000 -0.027 0.000 1.283 81 A HN 0.295 nan 8.150 nan 0.000 0.419 82 I N 2.477 123.020 120.570 -0.045 0.000 2.371 82 I HA 0.297 4.467 4.170 -0.000 0.000 0.282 82 I C 0.306 176.386 176.117 -0.062 0.000 1.031 82 I CA -0.137 61.128 61.300 -0.059 0.000 1.180 82 I CB 1.106 39.083 38.000 -0.039 0.000 1.336 82 I HN 0.831 nan 8.210 nan 0.000 0.467 83 E N 5.666 125.794 120.200 -0.119 0.000 2.259 83 E HA 0.302 4.652 4.350 -0.000 0.000 0.257 83 E C -1.163 175.372 176.600 -0.108 0.000 0.998 83 E CA -0.858 55.480 56.400 -0.105 0.000 0.866 83 E CB 1.563 31.189 29.700 -0.122 0.000 1.220 83 E HN 0.424 nan 8.360 nan 0.000 0.415 84 Y N 1.184 121.364 120.300 -0.199 0.000 2.336 84 Y HA 0.165 4.715 4.550 -0.000 0.000 0.335 84 Y C -0.719 175.056 175.900 -0.208 0.000 1.046 84 Y CA -0.331 57.650 58.100 -0.198 0.000 1.198 84 Y CB 1.033 39.340 38.460 -0.254 0.000 1.182 84 Y HN 0.454 nan 8.280 nan 0.000 0.502 85 D N 8.845 128.822 120.400 -0.705 0.000 2.344 85 D HA 0.236 4.876 4.640 -0.000 0.000 0.239 85 D C -2.047 173.785 176.300 -0.780 0.000 1.064 85 D CA -2.496 51.162 54.000 -0.569 0.000 0.829 85 D CB 2.253 42.795 40.800 -0.429 0.000 1.129 85 D HN 0.386 nan 8.370 nan 0.000 0.506 86 P HA -0.047 nan 4.420 nan 0.000 0.222 86 P C 0.296 177.536 177.300 -0.100 0.000 1.153 86 P CA 0.481 63.463 63.100 -0.197 0.000 0.798 86 P CB 0.369 32.132 31.700 0.106 0.000 0.796 87 N N 1.192 119.835 118.700 -0.095 0.000 2.362 87 N HA 0.027 4.767 4.740 -0.000 0.000 0.211 87 N C 0.648 176.149 175.510 -0.015 0.000 1.170 87 N CA 0.143 53.196 53.050 0.005 0.000 0.828 87 N CB 0.005 38.549 38.487 0.095 0.000 1.034 87 N HN 0.444 nan 8.380 nan 0.000 0.475 88 R N -2.151 118.290 120.500 -0.099 0.000 2.709 88 R HA 0.243 4.583 4.340 -0.000 0.000 0.270 88 R C 0.245 176.446 176.300 -0.166 0.000 1.038 88 R CA -0.632 55.415 56.100 -0.088 0.000 0.872 88 R CB 0.116 30.378 30.300 -0.063 0.000 1.259 88 R HN -0.097 nan 8.270 nan 0.000 0.473 89 S N -0.025 115.567 115.700 -0.179 0.000 2.423 89 S HA 0.038 4.508 4.470 -0.000 0.000 0.231 89 S C 1.116 175.506 174.600 -0.350 0.000 1.014 89 S CA 0.501 58.466 58.200 -0.391 0.000 0.965 89 S CB -0.150 62.775 63.200 -0.458 0.000 0.785 89 S HN 0.732 nan 8.310 nan 0.000 0.495 90 A N 1.953 124.646 122.820 -0.212 0.000 2.257 90 A HA 0.718 5.038 4.320 -0.000 0.000 0.290 90 A C 0.279 177.757 177.584 -0.177 0.000 1.201 90 A CA -0.797 51.144 52.037 -0.160 0.000 0.863 90 A CB 0.527 19.467 19.000 -0.099 0.000 1.256 90 A HN 0.320 nan 8.150 nan 0.000 0.506 91 R N 0.295 120.713 120.500 -0.137 0.000 2.562 91 R HA 0.393 4.733 4.340 -0.000 0.000 0.298 91 R C -0.385 175.818 176.300 -0.163 0.000 0.961 91 R CA -0.567 55.443 56.100 -0.150 0.000 0.881 91 R CB 1.383 31.643 30.300 -0.067 0.000 1.159 91 R HN 0.764 nan 8.270 nan 0.000 0.450 92 I N -0.976 119.449 120.570 -0.242 0.000 2.783 92 I HA 0.747 4.917 4.170 -0.000 0.000 0.312 92 I C -0.534 175.441 176.117 -0.235 0.000 0.988 92 I CA -0.824 60.322 61.300 -0.257 0.000 1.182 92 I CB 1.549 39.293 38.000 -0.426 0.000 1.368 92 I HN 0.528 nan 8.210 nan 0.000 0.511 93 A N 5.597 128.329 122.820 -0.147 0.000 2.356 93 A HA 0.613 4.933 4.320 -0.000 0.000 0.310 93 A C -0.832 176.779 177.584 0.045 0.000 1.075 93 A CA -0.672 51.319 52.037 -0.076 0.000 0.746 93 A CB 1.298 20.270 19.000 -0.047 0.000 1.221 93 A HN 0.910 nan 8.150 nan 0.000 0.443 94 L N 3.356 124.639 121.223 0.101 0.000 2.326 94 L HA 0.741 5.081 4.340 -0.000 0.000 0.278 94 L C -1.455 175.387 176.870 -0.047 0.000 1.092 94 L CA -0.855 54.129 54.840 0.240 0.000 0.810 94 L CB 1.073 43.302 42.059 0.283 0.000 1.153 94 L HN 0.714 nan 8.230 nan 0.000 0.439 95 L N 1.987 123.151 121.223 -0.099 0.000 2.470 95 L HA 0.504 4.844 4.340 -0.000 0.000 0.268 95 L C -0.845 175.904 176.870 -0.202 0.000 0.964 95 L CA -0.730 53.959 54.840 -0.252 0.000 0.839 95 L CB 1.403 43.305 42.059 -0.262 0.000 1.276 95 L HN 0.384 nan 8.230 nan 0.000 0.403 96 H N 1.798 120.796 119.070 -0.119 0.000 2.610 96 H HA 0.426 4.982 4.556 -0.000 0.000 0.336 96 H C -1.031 174.223 175.328 -0.122 0.000 1.087 96 H CA -0.171 55.841 56.048 -0.060 0.000 1.405 96 H CB 0.720 30.469 29.762 -0.022 0.000 1.460 96 H HN 0.609 nan 8.280 nan 0.000 0.538 97 Y N 0.200 120.567 120.300 0.111 0.000 2.403 97 Y HA 0.023 4.573 4.550 0.000 0.000 0.323 97 Y C 1.758 177.689 175.900 0.052 0.000 1.226 97 Y CA -0.581 57.554 58.100 0.059 0.000 1.235 97 Y CB 1.034 39.511 38.460 0.028 0.000 1.248 97 Y HN 0.308 nan 8.280 nan 0.000 0.489 98 V N 0.527 120.567 119.914 0.209 0.000 2.688 98 V HA -0.265 3.855 4.120 -0.000 0.000 0.256 98 V C 1.685 177.842 176.094 0.105 0.000 1.084 98 V CA 2.073 64.447 62.300 0.123 0.000 1.103 98 V CB -0.391 31.493 31.823 0.102 0.000 0.688 98 V HN 0.821 nan 8.190 nan 0.000 0.480 99 D N -0.182 120.300 120.400 0.136 0.000 2.144 99 D HA 0.003 4.643 4.640 -0.000 0.000 0.200 99 D C 1.869 178.202 176.300 0.055 0.000 0.978 99 D CA 1.824 55.867 54.000 0.071 0.000 0.833 99 D CB 0.374 41.194 40.800 0.033 0.000 0.961 99 D HN 0.489 nan 8.370 nan 0.000 0.470 100 G N 0.325 109.179 108.800 0.090 0.000 2.909 100 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.198 100 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.198 100 G C 0.214 175.152 174.900 0.063 0.000 1.124 100 G CA 0.257 45.382 45.100 0.042 0.000 0.796 100 G HN 0.490 nan 8.290 nan 0.000 0.489 101 E N 2.073 122.311 120.200 0.064 0.000 2.568 101 E HA 0.314 4.664 4.350 -0.000 0.000 0.262 101 E C 0.154 176.871 176.600 0.194 0.000 0.961 101 E CA 0.610 57.047 56.400 0.061 0.000 0.945 101 E CB 0.248 29.933 29.700 -0.026 0.000 0.924 101 E HN 0.504 nan 8.360 nan 0.000 0.467 102 K N 3.519 123.993 120.400 0.124 0.000 2.306 102 K HA 0.645 4.965 4.320 -0.000 0.000 0.236 102 K C -0.597 176.032 176.600 0.047 0.000 1.013 102 K CA -0.973 55.405 56.287 0.151 0.000 0.857 102 K CB 1.827 34.403 32.500 0.126 0.000 1.214 102 K HN 0.636 nan 8.250 nan 0.000 0.449 103 R N 0.056 120.551 120.500 -0.008 0.000 2.828 103 R HA 0.204 4.544 4.340 -0.000 0.000 0.280 103 R C -1.484 174.776 176.300 -0.066 0.000 1.020 103 R CA -0.984 55.048 56.100 -0.115 0.000 0.855 103 R CB 0.166 30.466 30.300 -0.000 0.000 1.278 103 R HN 0.563 nan 8.270 nan 0.000 0.495 104 Y N 0.551 120.809 120.300 -0.070 0.000 2.376 104 Y HA 0.675 5.225 4.550 0.000 0.000 0.325 104 Y C 0.193 176.018 175.900 -0.125 0.000 1.199 104 Y CA -1.242 56.793 58.100 -0.108 0.000 1.206 104 Y CB 1.892 40.264 38.460 -0.148 0.000 1.229 104 Y HN 0.486 nan 8.280 nan 0.000 0.480 105 I N 3.553 124.171 120.570 0.079 0.000 2.610 105 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 105 I C -0.828 175.298 176.117 0.014 0.000 1.163 105 I CA -1.021 60.293 61.300 0.023 0.000 1.044 105 I CB 1.434 39.467 38.000 0.056 0.000 1.251 105 I HN 0.607 nan 8.210 nan 0.000 0.424 106 I N 7.935 128.528 120.570 0.038 0.000 3.022 106 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 106 I C 0.490 176.631 176.117 0.040 0.000 1.212 106 I CA 0.147 61.474 61.300 0.045 0.000 1.377 106 I CB 0.041 38.144 38.000 0.171 0.000 1.417 106 I HN 0.862 nan 8.210 nan 0.000 0.540 107 A N 10.014 132.814 122.820 -0.034 0.000 2.545 107 A HA 0.296 4.616 4.320 -0.000 0.000 0.253 107 A C -2.150 175.374 177.584 -0.099 0.000 1.074 107 A CA -0.888 51.123 52.037 -0.043 0.000 0.760 107 A CB -0.586 18.378 19.000 -0.060 0.000 1.005 107 A HN 0.700 nan 8.150 nan 0.000 0.506 108 P HA 0.112 nan 4.420 nan 0.000 0.276 108 P C -0.641 176.583 177.300 -0.127 0.000 1.244 108 P CA -0.437 62.516 63.100 -0.245 0.000 0.801 108 P CB 0.671 32.320 31.700 -0.085 0.000 1.006 109 D N 0.045 120.367 120.400 -0.131 0.000 2.417 109 D HA 0.256 4.896 4.640 -0.000 0.000 0.250 109 D C 1.458 177.740 176.300 -0.031 0.000 1.166 109 D CA 1.703 55.665 54.000 -0.064 0.000 0.881 109 D CB -0.188 40.581 40.800 -0.052 0.000 1.164 109 D HN 0.693 nan 8.370 nan 0.000 0.467 110 G N 3.970 112.759 108.800 -0.018 0.000 2.475 110 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.209 110 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.209 110 G C 0.438 175.336 174.900 -0.003 0.000 1.127 110 G CA -0.008 45.089 45.100 -0.005 0.000 0.681 110 G HN 0.623 nan 8.290 nan 0.000 0.517 111 L N 2.170 123.391 121.223 -0.004 0.000 2.628 111 L HA 0.290 4.630 4.340 -0.000 0.000 0.292 111 L C 0.094 176.958 176.870 -0.009 0.000 1.250 111 L CA 1.449 56.288 54.840 -0.002 0.000 0.892 111 L CB 0.166 42.224 42.059 -0.000 0.000 1.138 111 L HN 0.649 nan 8.230 nan 0.000 0.502 112 Q N 3.209 123.003 119.800 -0.010 0.000 2.423 112 Q HA 0.423 4.763 4.340 -0.000 0.000 0.278 112 Q C -0.834 175.154 176.000 -0.021 0.000 1.097 112 Q CA -1.052 54.743 55.803 -0.013 0.000 0.809 112 Q CB 2.597 31.331 28.738 -0.006 0.000 1.391 112 Q HN 0.519 nan 8.270 nan 0.000 0.428 113 V N 1.566 121.466 119.914 -0.023 0.000 2.540 113 V HA 0.209 4.329 4.120 -0.000 0.000 0.297 113 V C 1.195 177.273 176.094 -0.027 0.000 1.024 113 V CA 2.004 64.284 62.300 -0.033 0.000 1.105 113 V CB 0.206 32.012 31.823 -0.029 0.000 0.938 113 V HN 1.146 nan 8.190 nan 0.000 0.482 114 G N 3.461 112.240 108.800 -0.036 0.000 2.376 114 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.208 114 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.208 114 G C 0.265 175.151 174.900 -0.023 0.000 1.032 114 G CA -0.015 45.071 45.100 -0.023 0.000 0.641 114 G HN 0.614 nan 8.290 nan 0.000 0.503 115 Q N 1.212 120.998 119.800 -0.023 0.000 2.369 115 Q HA 0.295 4.635 4.340 -0.000 0.000 0.295 115 Q C 0.483 176.466 176.000 -0.027 0.000 1.075 115 Q CA 0.578 56.370 55.803 -0.017 0.000 0.941 115 Q CB 0.484 29.215 28.738 -0.013 0.000 1.260 115 Q HN 0.559 nan 8.270 nan 0.000 0.417 116 Q N 1.857 121.647 119.800 -0.016 0.000 2.205 116 Q HA 0.614 4.954 4.340 -0.000 0.000 0.249 116 Q C -1.514 174.477 176.000 -0.015 0.000 0.948 116 Q CA -0.457 55.333 55.803 -0.021 0.000 0.895 116 Q CB 1.870 30.606 28.738 -0.003 0.000 1.249 116 Q HN 0.499 nan 8.270 nan 0.000 0.458 117 V N 2.528 122.428 119.914 -0.024 0.000 3.216 117 V HA 0.784 4.904 4.120 -0.000 0.000 0.302 117 V C -1.710 174.398 176.094 0.023 0.000 1.286 117 V CA -0.468 61.832 62.300 0.000 0.000 1.048 117 V CB 2.330 34.145 31.823 -0.014 0.000 1.081 117 V HN 0.708 nan 8.190 nan 0.000 0.442 118 V N 2.395 122.353 119.914 0.074 0.000 3.230 118 V HA 1.005 5.125 4.120 -0.000 0.000 0.302 118 V C -1.162 175.034 176.094 0.169 0.000 1.421 118 V CA 0.102 62.481 62.300 0.133 0.000 1.065 118 V CB 2.335 34.233 31.823 0.126 0.000 1.097 118 V HN 1.987 nan 8.190 nan 0.000 0.460 119 A N 0.666 123.615 122.820 0.216 0.000 2.398 119 A HA 1.040 5.360 4.320 -0.000 0.000 0.301 119 A C -0.171 177.608 177.584 0.324 0.000 1.041 119 A CA 0.223 52.430 52.037 0.284 0.000 0.711 119 A CB 1.555 20.730 19.000 0.292 0.000 1.240 119 A HN 2.464 nan 8.150 nan 0.000 0.420 120 G N 1.306 110.342 108.800 0.394 0.000 2.359 120 G HA2 0.413 4.373 3.960 -0.000 0.000 0.293 120 G HA3 0.413 4.373 3.960 -0.000 0.000 0.293 120 G C -3.033 172.023 174.900 0.261 0.000 1.300 120 G CA 0.004 45.327 45.100 0.372 0.000 0.888 120 G HN 0.327 nan 8.290 nan 0.000 0.541 121 P HA 0.087 nan 4.420 nan 0.000 0.214 121 P C 1.399 178.733 177.300 0.057 0.000 1.162 121 P CA 1.818 65.096 63.100 0.298 0.000 0.871 121 P CB -0.004 31.855 31.700 0.264 0.000 0.783 122 D N 0.880 121.296 120.400 0.026 0.000 2.133 122 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 122 D C 0.725 177.040 176.300 0.025 0.000 0.997 122 D CA 0.769 54.764 54.000 -0.008 0.000 0.840 122 D CB -1.641 39.168 40.800 0.016 0.000 0.947 122 D HN 0.128 nan 8.370 nan 0.000 0.452 123 A N 1.696 124.559 122.820 0.072 0.000 2.616 123 A HA 0.065 4.385 4.320 -0.000 0.000 0.242 123 A C -1.771 175.847 177.584 0.057 0.000 0.987 123 A CA -0.262 51.823 52.037 0.080 0.000 0.800 123 A CB -0.521 18.550 19.000 0.117 0.000 0.883 123 A HN 0.302 nan 8.150 nan 0.000 0.496 124 P HA 0.179 nan 4.420 nan 0.000 0.275 124 P C -0.373 176.952 177.300 0.043 0.000 1.227 124 P CA -0.371 62.751 63.100 0.037 0.000 0.781 124 P CB 0.665 32.384 31.700 0.032 0.000 0.906 125 I N 3.803 124.394 120.570 0.036 0.000 2.349 125 I HA 0.058 4.228 4.170 -0.000 0.000 0.302 125 I C 0.911 177.051 176.117 0.038 0.000 1.180 125 I CA 0.741 62.064 61.300 0.039 0.000 1.405 125 I CB -1.503 36.517 38.000 0.034 0.000 1.474 125 I HN 0.501 nan 8.210 nan 0.000 0.632 126 Q N 3.872 123.699 119.800 0.044 0.000 2.327 126 Q HA 0.359 4.699 4.340 -0.000 0.000 0.265 126 Q C -0.886 175.147 176.000 0.054 0.000 0.993 126 Q CA -0.942 54.887 55.803 0.043 0.000 0.885 126 Q CB 1.714 30.473 28.738 0.035 0.000 1.379 126 Q HN 0.027 nan 8.270 nan 0.000 0.408 127 V N 2.528 122.476 119.914 0.057 0.000 3.014 127 V HA -0.063 4.057 4.120 -0.000 0.000 0.287 127 V C 1.456 177.598 176.094 0.080 0.000 1.114 127 V CA 2.133 64.477 62.300 0.073 0.000 1.259 127 V CB -1.124 30.731 31.823 0.053 0.000 0.794 127 V HN 1.220 nan 8.190 nan 0.000 0.438 128 G N 3.508 112.379 108.800 0.119 0.000 2.352 128 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.204 128 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.204 128 G C 0.090 175.049 174.900 0.098 0.000 1.004 128 G CA -0.055 45.113 45.100 0.114 0.000 0.648 128 G HN 0.624 nan 8.290 nan 0.000 0.491 129 N N 1.713 120.466 118.700 0.087 0.000 2.472 129 N HA 0.578 5.318 4.740 -0.000 0.000 0.277 129 N C 0.148 175.719 175.510 0.103 0.000 1.081 129 N CA 0.683 53.791 53.050 0.096 0.000 0.973 129 N CB 1.672 40.211 38.487 0.085 0.000 1.105 129 N HN 0.692 nan 8.380 nan 0.000 0.470 130 A N 2.475 125.386 122.820 0.151 0.000 2.301 130 A HA 0.699 5.019 4.320 -0.000 0.000 0.312 130 A C -0.530 177.181 177.584 0.211 0.000 1.182 130 A CA -0.346 51.806 52.037 0.192 0.000 0.826 130 A CB 0.327 19.501 19.000 0.289 0.000 1.134 130 A HN 0.532 nan 8.150 nan 0.000 0.501 131 L N 1.747 122.964 121.223 -0.011 0.000 2.403 131 L HA 0.607 4.947 4.340 -0.000 0.000 0.253 131 L C -2.688 173.680 176.870 -0.836 0.000 1.045 131 L CA -1.824 52.815 54.840 -0.334 0.000 0.845 131 L CB 1.669 43.677 42.059 -0.084 0.000 1.447 131 L HN 0.322 nan 8.230 nan 0.000 0.411 132 P HA 0.248 nan 4.420 nan 0.000 0.278 132 P C 0.832 177.815 177.300 -0.529 0.000 1.238 132 P CA -0.437 62.121 63.100 -0.902 0.000 0.794 132 P CB 0.675 31.853 31.700 -0.871 0.000 0.955 133 L N 3.069 124.091 121.223 -0.336 0.000 1.997 133 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 133 L C 2.475 179.205 176.870 -0.233 0.000 1.074 133 L CA 2.294 57.005 54.840 -0.214 0.000 0.763 133 L CB -0.989 40.992 42.059 -0.131 0.000 0.890 133 L HN 0.582 nan 8.230 nan 0.000 0.434 134 R N -0.052 120.238 120.500 -0.349 0.000 2.204 134 R HA -0.217 4.123 4.340 -0.000 0.000 0.253 134 R C 1.696 177.972 176.300 -0.041 0.000 1.172 134 R CA 1.836 57.773 56.100 -0.270 0.000 0.994 134 R CB -0.892 29.178 30.300 -0.384 0.000 0.874 134 R HN 0.350 nan 8.270 nan 0.000 0.462 135 F N 1.113 121.011 119.950 -0.086 0.000 2.660 135 F HA 0.379 4.906 4.527 -0.000 0.000 0.302 135 F C 0.487 176.251 175.800 -0.060 0.000 1.103 135 F CA -0.828 57.129 58.000 -0.071 0.000 1.340 135 F CB 0.400 39.351 39.000 -0.082 0.000 1.048 135 F HN -0.117 nan 8.300 nan 0.000 0.551 136 I N 1.674 122.292 120.570 0.079 0.000 2.362 136 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 136 I C -2.371 173.765 176.117 0.031 0.000 0.994 136 I CA -2.447 58.877 61.300 0.041 0.000 1.158 136 I CB 1.250 39.249 38.000 -0.002 0.000 1.315 136 I HN -0.273 nan 8.210 nan 0.000 0.451 137 P HA -0.121 nan 4.420 nan 0.000 0.252 137 P C -0.004 177.306 177.300 0.017 0.000 1.147 137 P CA 0.215 63.330 63.100 0.025 0.000 0.779 137 P CB 0.080 31.794 31.700 0.023 0.000 0.733 138 V N 4.312 124.234 119.914 0.014 0.000 2.843 138 V HA 0.145 4.265 4.120 -0.000 0.000 0.305 138 V C 1.550 177.651 176.094 0.010 0.000 1.120 138 V CA 2.105 64.410 62.300 0.008 0.000 1.254 138 V CB -0.166 31.661 31.823 0.007 0.000 0.901 138 V HN 0.992 nan 8.190 nan 0.000 0.503 139 G N 3.648 112.453 108.800 0.009 0.000 2.317 139 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.227 139 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.227 139 G C 0.479 175.389 174.900 0.015 0.000 1.042 139 G CA 0.634 45.741 45.100 0.012 0.000 0.623 139 G HN 1.883 nan 8.290 nan 0.000 0.509 140 T N 0.093 114.658 114.554 0.018 0.000 2.903 140 T HA 0.494 4.844 4.350 -0.000 0.000 0.314 140 T C 0.683 175.400 174.700 0.028 0.000 1.078 140 T CA 0.152 62.266 62.100 0.024 0.000 1.114 140 T CB 1.674 70.557 68.868 0.026 0.000 0.987 140 T HN 1.690 nan 8.240 nan 0.000 0.548 141 V N 0.696 120.633 119.914 0.038 0.000 2.465 141 V HA 0.809 4.929 4.120 -0.000 0.000 0.279 141 V C 0.135 176.271 176.094 0.070 0.000 1.045 141 V CA -0.906 61.423 62.300 0.049 0.000 0.938 141 V CB 0.786 32.640 31.823 0.052 0.000 0.986 141 V HN 0.919 nan 8.190 nan 0.000 0.467 142 V N 4.903 124.862 119.914 0.074 0.000 3.049 142 V HA 0.726 4.846 4.120 -0.000 0.000 0.309 142 V C -0.852 175.313 176.094 0.117 0.000 1.148 142 V CA -0.335 62.014 62.300 0.081 0.000 0.990 142 V CB 2.196 34.029 31.823 0.017 0.000 1.039 142 V HN 1.375 nan 8.190 nan 0.000 0.430 143 H N 3.136 122.232 119.070 0.043 0.000 2.869 143 H HA 0.737 5.293 4.556 0.000 0.000 0.342 143 H C 0.284 175.650 175.328 0.063 0.000 1.250 143 H CA -0.351 55.723 56.048 0.044 0.000 1.217 143 H CB 1.651 31.439 29.762 0.043 0.000 1.917 143 H HN 1.856 nan 8.280 nan 0.000 0.586 144 A N 0.360 123.219 122.820 0.067 0.000 2.704 144 A HA -0.157 4.163 4.320 -0.000 0.000 0.299 144 A C 0.100 177.674 177.584 -0.017 0.000 1.507 144 A CA 0.799 52.852 52.037 0.027 0.000 0.776 144 A CB -2.615 16.424 19.000 0.065 0.000 1.027 144 A HN 0.468 nan 8.150 nan 0.000 0.475 145 V N 0.837 120.747 119.914 -0.007 0.000 2.585 145 V HA 0.110 4.230 4.120 -0.000 0.000 0.296 145 V C 1.208 177.320 176.094 0.030 0.000 1.035 145 V CA 0.209 62.517 62.300 0.013 0.000 1.084 145 V CB 0.987 32.813 31.823 0.006 0.000 0.953 145 V HN 0.680 nan 8.190 nan 0.000 0.483 146 E N 2.036 122.286 120.200 0.082 0.000 2.421 146 E HA 0.206 4.556 4.350 -0.000 0.000 0.253 146 E C 0.454 177.084 176.600 0.051 0.000 1.277 146 E CA -0.315 56.146 56.400 0.101 0.000 0.968 146 E CB 0.741 30.554 29.700 0.187 0.000 1.040 146 E HN 0.551 nan 8.360 nan 0.000 0.512 147 L N -0.231 121.018 121.223 0.043 0.000 2.902 147 L HA 0.279 4.619 4.340 -0.000 0.000 0.254 147 L C -0.450 176.429 176.870 0.013 0.000 1.115 147 L CA 0.418 55.266 54.840 0.013 0.000 0.947 147 L CB 0.867 42.927 42.059 0.002 0.000 1.369 147 L HN 0.373 nan 8.230 nan 0.000 0.538 148 E N 1.264 121.482 120.200 0.029 0.000 2.291 148 E HA 0.297 4.647 4.350 -0.000 0.000 0.276 148 E C -2.588 174.002 176.600 -0.015 0.000 0.896 148 E CA -2.324 54.081 56.400 0.008 0.000 0.774 148 E CB 1.918 31.623 29.700 0.008 0.000 1.227 148 E HN -0.143 nan 8.360 nan 0.000 0.413 149 P HA -0.160 nan 4.420 nan 0.000 0.259 149 P C -0.461 176.702 177.300 -0.228 0.000 1.155 149 P CA 0.531 63.533 63.100 -0.164 0.000 0.759 149 P CB 0.447 31.979 31.700 -0.281 0.000 0.753 150 K N 1.165 121.311 120.400 -0.423 0.000 3.407 150 K HA -0.177 4.143 4.320 -0.000 0.000 0.312 150 K C 0.632 177.286 176.600 0.089 0.000 1.302 150 K CA 1.180 57.104 56.287 -0.604 0.000 0.931 150 K CB -1.902 30.300 32.500 -0.497 0.000 1.257 150 K HN 0.599 nan 8.250 nan 0.000 0.454 151 K N 0.461 120.956 120.400 0.160 0.000 2.373 151 K HA 0.186 4.506 4.320 -0.000 0.000 0.202 151 K C 0.640 177.381 176.600 0.236 0.000 1.025 151 K CA 0.552 56.952 56.287 0.189 0.000 1.115 151 K CB 0.872 33.423 32.500 0.085 0.000 0.858 151 K HN 0.464 nan 8.250 nan 0.000 0.525 152 G N 0.899 109.924 108.800 0.376 0.000 2.699 152 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 152 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 152 G C -0.566 174.418 174.900 0.141 0.000 1.301 152 G CA -0.687 44.559 45.100 0.243 0.000 0.816 152 G HN 0.242 nan 8.290 nan 0.000 0.595 153 A N 0.193 123.062 122.820 0.081 0.000 2.425 153 A HA 0.718 5.038 4.320 -0.000 0.000 0.249 153 A C 1.127 178.566 177.584 -0.242 0.000 1.084 153 A CA 1.065 53.075 52.037 -0.045 0.000 0.781 153 A CB 0.353 19.346 19.000 -0.012 0.000 1.019 153 A HN 1.219 nan 8.150 nan 0.000 0.490 154 K N 0.737 121.034 120.400 -0.172 0.000 2.618 154 K HA 0.219 4.539 4.320 -0.000 0.000 0.205 154 K C -1.220 175.310 176.600 -0.117 0.000 1.445 154 K CA -0.210 55.968 56.287 -0.182 0.000 1.034 154 K CB 0.204 32.645 32.500 -0.098 0.000 1.209 154 K HN 0.426 nan 8.250 nan 0.000 0.627 155 L N 0.968 122.145 121.223 -0.076 0.000 2.354 155 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 155 L C -0.329 176.541 176.870 -0.001 0.000 1.005 155 L CA -0.450 54.371 54.840 -0.033 0.000 0.819 155 L CB 1.748 43.798 42.059 -0.015 0.000 1.311 155 L HN 0.242 nan 8.230 nan 0.000 0.423 156 A N 2.725 125.555 122.820 0.016 0.000 2.060 156 A HA -0.187 4.133 4.320 -0.000 0.000 0.267 156 A C 0.865 178.499 177.584 0.083 0.000 1.378 156 A CA 1.305 53.373 52.037 0.052 0.000 0.733 156 A CB -1.144 17.903 19.000 0.079 0.000 1.188 156 A HN 0.843 nan 8.150 nan 0.000 0.311 157 R N -0.012 120.517 120.500 0.048 0.000 2.556 157 R HA 0.446 4.786 4.340 -0.000 0.000 0.276 157 R C 0.766 177.089 176.300 0.038 0.000 0.931 157 R CA 0.352 56.496 56.100 0.074 0.000 1.061 157 R CB 0.453 30.772 30.300 0.033 0.000 1.432 157 R HN 1.249 nan 8.270 nan 0.000 0.547 158 A N 2.124 124.953 122.820 0.015 0.000 2.401 158 A HA 0.601 4.921 4.320 -0.000 0.000 0.259 158 A C 0.537 178.104 177.584 -0.029 0.000 1.103 158 A CA -0.241 51.789 52.037 -0.012 0.000 0.789 158 A CB 0.240 19.244 19.000 0.008 0.000 1.035 158 A HN 0.351 nan 8.150 nan 0.000 0.491 159 A N 1.698 124.468 122.820 -0.084 0.000 2.608 159 A HA 0.382 4.702 4.320 -0.000 0.000 0.246 159 A C 1.793 179.367 177.584 -0.016 0.000 0.998 159 A CA 1.265 53.255 52.037 -0.078 0.000 0.796 159 A CB -0.900 18.011 19.000 -0.147 0.000 0.895 159 A HN 2.823 nan 8.150 nan 0.000 0.508 160 G N 1.863 110.650 108.800 -0.021 0.000 2.184 160 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 160 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 160 G C 0.695 175.599 174.900 0.006 0.000 0.975 160 G CA 1.431 46.531 45.100 -0.001 0.000 0.642 160 G HN 2.276 nan 8.290 nan 0.000 0.536 161 T N -1.320 113.238 114.554 0.008 0.000 2.788 161 T HA 0.767 5.117 4.350 -0.000 0.000 0.280 161 T C 0.189 174.910 174.700 0.037 0.000 0.984 161 T CA 0.755 62.870 62.100 0.025 0.000 0.972 161 T CB 1.977 70.863 68.868 0.030 0.000 1.039 161 T HN 2.110 nan 8.240 nan 0.000 0.530 162 S N -1.204 114.527 115.700 0.050 0.000 2.714 162 S HA 0.596 5.066 4.470 -0.000 0.000 0.284 162 S C -1.078 173.553 174.600 0.053 0.000 1.019 162 S CA -0.823 57.421 58.200 0.073 0.000 0.856 162 S CB 0.348 63.589 63.200 0.069 0.000 1.075 162 S HN 1.670 nan 8.310 nan 0.000 0.455 163 A N 1.025 123.878 122.820 0.055 0.000 2.354 163 A HA 0.879 5.199 4.320 -0.000 0.000 0.321 163 A C -0.641 176.961 177.584 0.030 0.000 1.125 163 A CA -0.769 51.288 52.037 0.033 0.000 0.799 163 A CB 1.863 20.877 19.000 0.023 0.000 1.293 163 A HN 0.907 nan 8.150 nan 0.000 0.452 164 Q N 1.116 120.928 119.800 0.020 0.000 2.337 164 Q HA 0.483 4.823 4.340 -0.000 0.000 0.266 164 Q C -1.065 174.940 176.000 0.008 0.000 1.023 164 Q CA -0.798 55.016 55.803 0.017 0.000 0.829 164 Q CB 1.140 29.888 28.738 0.016 0.000 1.306 164 Q HN 0.665 nan 8.270 nan 0.000 0.449 165 I N 3.991 124.565 120.570 0.007 0.000 2.505 165 I HA -0.054 4.116 4.170 -0.000 0.000 0.287 165 I C 0.695 176.813 176.117 0.001 0.000 1.104 165 I CA 0.563 61.863 61.300 -0.001 0.000 1.387 165 I CB 1.052 39.050 38.000 -0.002 0.000 1.404 165 I HN 0.810 nan 8.210 nan 0.000 0.528 166 Q N 4.314 124.113 119.800 -0.002 0.000 2.339 166 Q HA 0.290 4.630 4.340 -0.000 0.000 0.205 166 Q C 0.579 176.580 176.000 0.001 0.000 0.925 166 Q CA 0.470 56.274 55.803 0.000 0.000 0.898 166 Q CB 0.793 29.531 28.738 0.000 0.000 1.013 166 Q HN 0.932 nan 8.270 nan 0.000 0.504 167 G N -0.805 107.994 108.800 -0.002 0.000 2.340 167 G HA2 0.316 4.276 3.960 -0.000 0.000 0.298 167 G HA3 0.316 4.276 3.960 -0.000 0.000 0.298 167 G C -1.380 173.518 174.900 -0.004 0.000 1.498 167 G CA -1.070 44.029 45.100 -0.001 0.000 0.847 167 G HN -0.108 nan 8.290 nan 0.000 0.594 168 R N 0.218 120.715 120.500 -0.005 0.000 2.531 168 R HA 0.807 5.147 4.340 -0.000 0.000 0.260 168 R C -0.097 176.202 176.300 -0.002 0.000 1.144 168 R CA -0.616 55.477 56.100 -0.012 0.000 1.171 168 R CB 0.736 31.026 30.300 -0.017 0.000 1.199 168 R HN 0.768 nan 8.270 nan 0.000 0.594 169 E N -0.468 119.727 120.200 -0.008 0.000 3.198 169 E HA 0.152 4.502 4.350 -0.000 0.000 0.350 169 E C -0.325 176.267 176.600 -0.013 0.000 1.074 169 E CA 0.547 56.950 56.400 0.005 0.000 0.666 169 E CB -0.289 29.431 29.700 0.033 0.000 1.304 169 E HN 0.832 nan 8.360 nan 0.000 0.459 170 G N 4.349 113.119 108.800 -0.051 0.000 2.512 170 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 170 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 170 G C 0.331 175.111 174.900 -0.199 0.000 1.199 170 G CA 0.253 45.287 45.100 -0.109 0.000 0.941 170 G HN 0.552 nan 8.290 nan 0.000 0.569 171 D N -0.008 120.166 120.400 -0.376 0.000 2.355 171 D HA 0.170 4.810 4.640 -0.000 0.000 0.218 171 D C 0.536 176.474 176.300 -0.605 0.000 1.004 171 D CA 0.828 54.512 54.000 -0.526 0.000 0.880 171 D CB 0.135 40.538 40.800 -0.661 0.000 0.911 171 D HN 0.254 nan 8.370 nan 0.000 0.528 172 Y N 0.335 120.462 120.300 -0.288 0.000 2.392 172 Y HA 0.356 4.906 4.550 -0.000 0.000 0.323 172 Y C 0.595 176.385 175.900 -0.184 0.000 1.291 172 Y CA -1.580 56.359 58.100 -0.268 0.000 1.345 172 Y CB 1.045 39.365 38.460 -0.234 0.000 1.320 172 Y HN -0.321 nan 8.280 nan 0.000 0.518 173 V N 1.689 121.633 119.914 0.050 0.000 2.841 173 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 173 V C -0.894 175.185 176.094 -0.026 0.000 1.090 173 V CA -1.089 61.206 62.300 -0.009 0.000 0.930 173 V CB 1.574 33.374 31.823 -0.038 0.000 1.014 173 V HN 0.621 nan 8.190 nan 0.000 0.425 174 I N 5.042 125.600 120.570 -0.019 0.000 2.532 174 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 174 I C -0.359 175.744 176.117 -0.024 0.000 1.014 174 I CA -0.444 60.841 61.300 -0.025 0.000 1.340 174 I CB 1.236 39.231 38.000 -0.009 0.000 1.422 174 I HN 0.458 nan 8.210 nan 0.000 0.528 175 L N 5.107 126.315 121.223 -0.026 0.000 2.431 175 L HA 0.510 4.850 4.340 -0.000 0.000 0.266 175 L C -0.431 176.433 176.870 -0.010 0.000 0.978 175 L CA -0.713 54.117 54.840 -0.017 0.000 0.822 175 L CB 2.441 44.487 42.059 -0.022 0.000 1.310 175 L HN 0.584 nan 8.230 nan 0.000 0.409 176 R N 3.296 123.795 120.500 -0.002 0.000 2.215 176 R HA 0.580 4.920 4.340 -0.000 0.000 0.336 176 R C -0.905 175.398 176.300 0.005 0.000 0.996 176 R CA -0.475 55.626 56.100 0.002 0.000 0.847 176 R CB 0.606 30.910 30.300 0.005 0.000 1.127 176 R HN 0.547 nan 8.270 nan 0.000 0.465 177 L N 6.309 127.534 121.223 0.004 0.000 2.466 177 L HA 0.293 4.633 4.340 -0.000 0.000 0.257 177 L C -1.329 175.548 176.870 0.012 0.000 1.189 177 L CA -2.102 52.742 54.840 0.007 0.000 0.813 177 L CB 0.585 42.645 42.059 0.002 0.000 1.118 177 L HN 0.502 nan 8.230 nan 0.000 0.471 178 P HA -0.214 nan 4.420 nan 0.000 0.218 178 P C 1.339 178.649 177.300 0.017 0.000 1.146 178 P CA 1.536 64.648 63.100 0.019 0.000 0.820 178 P CB 0.132 31.846 31.700 0.023 0.000 0.778 179 S N -3.062 112.646 115.700 0.013 0.000 2.478 179 S HA 0.236 4.706 4.470 -0.000 0.000 0.222 179 S C 1.755 176.361 174.600 0.010 0.000 1.008 179 S CA 0.800 59.008 58.200 0.012 0.000 0.928 179 S CB -0.612 62.593 63.200 0.009 0.000 0.781 179 S HN 0.281 nan 8.310 nan 0.000 0.518 180 G N 1.050 109.855 108.800 0.009 0.000 2.231 180 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 180 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 180 G C -0.130 174.773 174.900 0.005 0.000 0.996 180 G CA 0.037 45.142 45.100 0.008 0.000 0.645 180 G HN 0.734 nan 8.290 nan 0.000 0.498 181 E N 0.853 121.055 120.200 0.004 0.000 2.413 181 E HA 0.403 4.753 4.350 -0.000 0.000 0.263 181 E C 0.071 176.671 176.600 0.000 0.000 1.015 181 E CA -0.377 56.024 56.400 0.002 0.000 0.916 181 E CB 0.198 29.899 29.700 0.001 0.000 0.947 181 E HN 0.347 nan 8.360 nan 0.000 0.440 182 L N 5.353 126.576 121.223 0.000 0.000 2.264 182 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 182 L C 0.371 177.238 176.870 -0.005 0.000 1.039 182 L CA -0.369 54.469 54.840 -0.003 0.000 0.829 182 L CB 0.892 42.952 42.059 0.001 0.000 1.211 182 L HN 0.484 nan 8.230 nan 0.000 0.427 183 R N 3.004 123.493 120.500 -0.018 0.000 2.637 183 R HA 0.457 4.797 4.340 -0.000 0.000 0.291 183 R C -0.774 175.474 176.300 -0.086 0.000 0.963 183 R CA -0.815 55.266 56.100 -0.032 0.000 0.901 183 R CB 1.744 32.026 30.300 -0.029 0.000 1.160 183 R HN 0.450 nan 8.270 nan 0.000 0.457 184 K N 2.258 122.568 120.400 -0.151 0.000 2.205 184 K HA 0.369 4.689 4.320 -0.000 0.000 0.279 184 K C -0.897 175.392 176.600 -0.519 0.000 1.027 184 K CA -0.550 55.552 56.287 -0.309 0.000 0.932 184 K CB 1.769 34.022 32.500 -0.412 0.000 1.032 184 K HN 0.211 nan 8.250 nan 0.000 0.466 185 V N 1.880 121.565 119.914 -0.382 0.000 2.876 185 V HA 0.109 4.229 4.120 -0.000 0.000 0.312 185 V C -0.296 175.796 176.094 -0.003 0.000 1.085 185 V CA -1.043 61.088 62.300 -0.282 0.000 0.945 185 V CB 1.662 33.417 31.823 -0.114 0.000 1.017 185 V HN 0.799 nan 8.190 nan 0.000 0.428 186 H N 1.712 120.840 119.070 0.097 0.000 2.983 186 H HA 0.194 4.750 4.556 0.000 0.000 0.361 186 H C 1.316 176.669 175.328 0.041 0.000 1.145 186 H CA 1.635 57.841 56.048 0.263 0.000 1.404 186 H CB 1.276 31.109 29.762 0.119 0.000 1.356 186 H HN 0.770 nan 8.280 nan 0.000 0.612 187 G N 1.830 110.359 108.800 -0.453 0.000 2.408 187 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 187 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 187 G C 1.105 175.903 174.900 -0.170 0.000 1.156 187 G CA 0.178 45.102 45.100 -0.293 0.000 0.793 187 G HN 0.625 nan 8.290 nan 0.000 0.535 188 E N -0.097 120.189 120.200 0.144 0.000 2.409 188 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 188 E C 0.741 177.372 176.600 0.051 0.000 1.024 188 E CA -0.120 56.314 56.400 0.056 0.000 0.861 188 E CB -0.420 29.344 29.700 0.106 0.000 0.788 188 E HN 0.221 nan 8.360 nan 0.000 0.521 189 C N 2.128 121.479 119.300 0.085 0.000 2.633 189 C HA 0.045 4.505 4.460 -0.000 0.000 0.415 189 C C 0.795 175.841 174.990 0.094 0.000 1.393 189 C CA -0.491 58.589 59.018 0.103 0.000 1.700 189 C CB -1.426 26.365 27.740 0.085 0.000 2.541 189 C HN 0.177 nan 8.230 nan 0.000 0.603 190 Y N 1.394 121.727 120.300 0.056 0.000 2.295 190 Y HA 0.549 5.099 4.550 -0.000 0.000 0.331 190 Y C 0.628 176.562 175.900 0.057 0.000 1.311 190 Y CA 0.423 58.574 58.100 0.084 0.000 1.430 190 Y CB 0.695 39.280 38.460 0.209 0.000 1.339 190 Y HN 0.820 nan 8.280 nan 0.000 0.552 191 A N 0.525 123.449 122.820 0.173 0.000 2.585 191 A HA 0.429 4.748 4.320 -0.000 0.000 0.299 191 A C -1.149 176.431 177.584 -0.006 0.000 1.047 191 A CA -0.526 51.540 52.037 0.048 0.000 0.723 191 A CB 0.649 19.644 19.000 -0.008 0.000 1.275 191 A HN 0.563 nan 8.150 nan 0.000 0.408 192 T N 1.105 115.565 114.554 -0.156 0.000 2.767 192 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 192 T C 0.152 174.750 174.700 -0.170 0.000 0.963 192 T CA 0.117 62.120 62.100 -0.162 0.000 1.019 192 T CB 0.542 69.308 68.868 -0.170 0.000 0.923 192 T HN 2.002 nan 8.240 nan 0.000 0.468 193 V N 6.120 126.039 119.914 0.009 0.000 2.720 193 V HA 0.521 4.641 4.120 -0.000 0.000 0.307 193 V C 0.849 177.054 176.094 0.185 0.000 1.071 193 V CA 1.853 64.200 62.300 0.078 0.000 1.199 193 V CB -0.535 31.329 31.823 0.067 0.000 0.900 193 V HN 1.570 nan 8.190 nan 0.000 0.494 194 G N 3.918 112.835 108.800 0.194 0.000 2.462 194 G HA2 0.453 4.413 3.960 -0.000 0.000 0.685 194 G HA3 0.453 4.413 3.960 -0.000 0.000 0.685 194 G C -0.469 174.564 174.900 0.221 0.000 1.295 194 G CA -0.273 44.939 45.100 0.186 0.000 0.941 194 G HN 2.011 nan 8.290 nan 0.000 0.554 195 A N -0.919 121.933 122.820 0.053 0.000 2.282 195 A HA 0.801 5.121 4.320 -0.000 0.000 0.319 195 A C 1.588 179.042 177.584 -0.217 0.000 1.121 195 A CA 0.405 52.431 52.037 -0.019 0.000 0.836 195 A CB 1.409 20.405 19.000 -0.007 0.000 1.146 195 A HN 1.815 nan 8.150 nan 0.000 0.494 196 V N 1.404 121.187 119.914 -0.218 0.000 2.392 196 V HA 0.114 4.234 4.120 -0.000 0.000 0.249 196 V C 1.571 177.548 176.094 -0.195 0.000 1.059 196 V CA 1.860 63.981 62.300 -0.299 0.000 1.051 196 V CB -2.056 29.690 31.823 -0.129 0.000 0.658 196 V HN 2.054 nan 8.190 nan 0.000 0.455 197 G N -0.186 108.550 108.800 -0.108 0.000 2.781 197 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.683 197 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.683 197 G C 0.085 174.961 174.900 -0.039 0.000 1.390 197 G CA 0.154 45.214 45.100 -0.067 0.000 0.850 197 G HN 1.086 nan 8.290 nan 0.000 0.557 198 N N -1.710 116.984 118.700 -0.010 0.000 2.746 198 N HA -0.038 4.702 4.740 -0.000 0.000 0.250 198 N C 1.366 176.901 175.510 0.040 0.000 1.055 198 N CA 1.229 54.291 53.050 0.020 0.000 0.699 198 N CB -1.073 37.419 38.487 0.008 0.000 0.919 198 N HN 2.084 nan 8.380 nan 0.000 0.548 199 A N 0.089 122.929 122.820 0.034 0.000 2.119 199 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 199 A C 1.638 179.264 177.584 0.069 0.000 1.153 199 A CA 1.285 53.350 52.037 0.047 0.000 0.692 199 A CB -0.009 19.006 19.000 0.025 0.000 0.799 199 A HN 0.660 nan 8.150 nan 0.000 0.458 200 D N -0.864 119.574 120.400 0.064 0.000 2.263 200 D HA -0.183 4.457 4.640 -0.000 0.000 0.208 200 D C 1.475 177.823 176.300 0.080 0.000 0.971 200 D CA 1.423 55.454 54.000 0.053 0.000 0.867 200 D CB -0.294 40.525 40.800 0.032 0.000 0.929 200 D HN 0.689 nan 8.370 nan 0.000 0.492 201 H N 2.818 121.897 119.070 0.016 0.000 2.272 201 H HA -0.230 4.326 4.556 -0.000 0.000 0.289 201 H C 1.943 177.282 175.328 0.020 0.000 1.100 201 H CA 2.737 58.801 56.048 0.026 0.000 1.209 201 H CB -0.139 29.641 29.762 0.030 0.000 1.348 201 H HN 0.176 nan 8.280 nan 0.000 0.481 202 K N -0.496 119.902 120.400 -0.003 0.000 2.444 202 K HA -0.155 4.165 4.320 -0.000 0.000 0.200 202 K C 0.784 177.330 176.600 -0.090 0.000 1.045 202 K CA 1.802 58.045 56.287 -0.073 0.000 0.934 202 K CB -0.033 32.470 32.500 0.006 0.000 0.756 202 K HN 0.400 nan 8.250 nan 0.000 0.477 203 N N 1.322 119.979 118.700 -0.072 0.000 2.220 203 N HA 0.124 4.864 4.740 -0.000 0.000 0.195 203 N C 0.730 176.203 175.510 -0.060 0.000 1.123 203 N CA 0.040 53.057 53.050 -0.055 0.000 0.874 203 N CB 0.133 38.605 38.487 -0.026 0.000 0.995 203 N HN 0.409 nan 8.380 nan 0.000 0.498 204 I N -0.540 119.977 120.570 -0.088 0.000 2.692 204 I HA 0.165 4.335 4.170 -0.000 0.000 0.284 204 I C -0.202 175.874 176.117 -0.069 0.000 1.159 204 I CA -0.391 60.873 61.300 -0.059 0.000 1.423 204 I CB 0.574 38.544 38.000 -0.051 0.000 1.380 204 I HN -0.387 nan 8.210 nan 0.000 0.580 205 V N 7.117 127.009 119.914 -0.036 0.000 2.350 205 V HA 0.188 4.308 4.120 -0.000 0.000 0.285 205 V C 1.068 177.130 176.094 -0.053 0.000 1.014 205 V CA -0.545 61.727 62.300 -0.046 0.000 0.831 205 V CB 1.122 32.931 31.823 -0.024 0.000 1.000 205 V HN 0.851 nan 8.190 nan 0.000 0.433 206 L N 3.645 124.820 121.223 -0.081 0.000 2.034 206 L HA -0.214 4.126 4.340 -0.000 0.000 0.217 206 L C 2.173 178.956 176.870 -0.144 0.000 1.077 206 L CA 2.459 57.227 54.840 -0.120 0.000 0.769 206 L CB -0.515 41.466 42.059 -0.129 0.000 0.890 206 L HN 1.019 nan 8.230 nan 0.000 0.435 207 G N -0.573 108.171 108.800 -0.094 0.000 4.365 207 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.214 207 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.214 207 G C 0.413 175.261 174.900 -0.086 0.000 1.450 207 G CA 0.381 45.441 45.100 -0.066 0.000 0.937 207 G HN 0.440 nan 8.290 nan 0.000 0.625 208 K N 0.698 120.994 120.400 -0.173 0.000 2.393 208 K HA 0.880 5.200 4.320 -0.000 0.000 0.241 208 K C 1.451 177.950 176.600 -0.167 0.000 1.055 208 K CA 0.059 56.249 56.287 -0.162 0.000 0.951 208 K CB 1.559 33.941 32.500 -0.197 0.000 1.285 208 K HN 0.785 nan 8.250 nan 0.000 0.500 209 A N 0.693 123.435 122.820 -0.130 0.000 1.930 209 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 209 A C 1.312 178.809 177.584 -0.145 0.000 1.176 209 A CA 1.257 53.230 52.037 -0.107 0.000 0.632 209 A CB -0.971 17.993 19.000 -0.059 0.000 0.819 209 A HN 0.797 nan 8.150 nan 0.000 0.445 210 G N -2.690 105.997 108.800 -0.188 0.000 2.485 210 G HA2 0.337 4.297 3.960 -0.000 0.000 0.260 210 G HA3 0.337 4.297 3.960 -0.000 0.000 0.260 210 G C 0.688 175.185 174.900 -0.672 0.000 1.459 210 G CA 0.573 45.512 45.100 -0.267 0.000 1.060 210 G HN 0.577 nan 8.290 nan 0.000 0.546 211 R N -2.268 117.254 120.500 -1.631 0.000 1.706 211 R HA -0.260 4.080 4.340 -0.000 0.000 0.091 211 R C 2.143 178.100 176.300 -0.572 0.000 0.932 211 R CA 2.742 57.854 56.100 -1.647 0.000 1.944 211 R CB -1.879 27.772 30.300 -1.081 0.000 0.506 211 R HN 0.533 nan 8.270 nan 0.000 0.707 212 S N -0.551 114.930 115.700 -0.365 0.000 2.453 212 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 212 S C 1.476 176.050 174.600 -0.043 0.000 1.005 212 S CA 1.118 59.234 58.200 -0.140 0.000 0.949 212 S CB -0.085 63.048 63.200 -0.111 0.000 0.774 212 S HN 0.377 nan 8.310 nan 0.000 0.510 213 R N 0.226 120.689 120.500 -0.062 0.000 2.080 213 R HA 0.094 4.434 4.340 -0.000 0.000 0.222 213 R C 1.870 178.337 176.300 0.277 0.000 1.107 213 R CA 0.789 56.955 56.100 0.111 0.000 0.980 213 R CB -0.949 29.439 30.300 0.147 0.000 0.879 213 R HN 0.528 nan 8.270 nan 0.000 0.439 214 W N 1.134 122.483 121.300 0.083 0.000 2.392 214 W HA 0.001 4.661 4.660 -0.000 0.000 0.279 214 W C 1.760 178.351 176.519 0.121 0.000 1.225 214 W CA 0.114 57.525 57.345 0.111 0.000 1.233 214 W CB -1.038 28.487 29.460 0.108 0.000 1.122 214 W HN 0.015 nan 8.180 nan 0.000 0.561 215 L N 0.191 121.595 121.223 0.302 0.000 2.552 215 L HA 0.121 4.461 4.340 -0.000 0.000 0.227 215 L C 1.846 178.829 176.870 0.189 0.000 1.146 215 L CA 1.129 56.102 54.840 0.221 0.000 0.858 215 L CB -0.882 41.266 42.059 0.148 0.000 0.969 215 L HN 0.270 nan 8.230 nan 0.000 0.451 216 G N 0.520 109.435 108.800 0.191 0.000 2.141 216 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.231 216 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.231 216 G C 0.227 175.209 174.900 0.136 0.000 0.984 216 G CA -0.410 44.785 45.100 0.159 0.000 0.660 216 G HN 0.333 nan 8.290 nan 0.000 0.525 217 R N 0.980 121.556 120.500 0.127 0.000 2.246 217 R HA 0.431 4.771 4.340 -0.000 0.000 0.332 217 R C 0.791 177.164 176.300 0.121 0.000 0.974 217 R CA -0.769 55.404 56.100 0.121 0.000 0.837 217 R CB 0.675 31.036 30.300 0.101 0.000 1.145 217 R HN 0.135 nan 8.270 nan 0.000 0.467 218 R N 3.155 123.750 120.500 0.158 0.000 2.679 218 R HA 0.143 4.483 4.340 -0.000 0.000 0.269 218 R C -2.027 174.378 176.300 0.175 0.000 1.076 218 R CA -1.539 54.665 56.100 0.173 0.000 1.160 218 R CB 0.153 30.576 30.300 0.207 0.000 1.054 218 R HN 0.445 nan 8.270 nan 0.000 0.507 219 P HA -0.060 nan 4.420 nan 0.000 0.263 219 P C -0.834 176.476 177.300 0.017 0.000 1.195 219 P CA 0.615 63.757 63.100 0.070 0.000 0.762 219 P CB 0.264 32.008 31.700 0.074 0.000 0.799 220 H N 2.322 121.120 119.070 -0.453 0.000 2.519 220 H HA 0.423 4.979 4.556 0.000 0.000 0.316 220 H C -0.574 174.332 175.328 -0.704 0.000 1.065 220 H CA -1.101 54.167 56.048 -1.300 0.000 1.264 220 H CB 1.331 30.474 29.762 -1.031 0.000 1.413 220 H HN 0.252 nan 8.280 nan 0.000 0.465 221 V N 6.124 125.907 119.914 -0.218 0.000 2.483 221 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 221 V C -0.141 175.935 176.094 -0.030 0.000 1.035 221 V CA -0.835 61.449 62.300 -0.026 0.000 0.896 221 V CB 1.207 33.096 31.823 0.110 0.000 0.986 221 V HN 0.877 nan 8.190 nan 0.000 0.447 222 R N 4.400 124.809 120.500 -0.150 0.000 2.640 222 R HA 0.225 4.565 4.340 -0.000 0.000 0.270 222 R C 1.573 177.735 176.300 -0.229 0.000 1.024 222 R CA 0.599 56.586 56.100 -0.188 0.000 1.085 222 R CB 0.436 30.638 30.300 -0.162 0.000 0.963 222 R HN 1.011 nan 8.270 nan 0.000 0.426 223 G N 2.043 110.577 108.800 -0.445 0.000 2.511 223 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 223 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 223 G C 0.365 175.015 174.900 -0.416 0.000 1.218 223 G CA 0.700 45.183 45.100 -1.028 0.000 0.788 223 G HN 0.706 nan 8.290 nan 0.000 0.560 224 A N -0.101 122.626 122.820 -0.155 0.000 2.655 224 A HA 0.635 4.955 4.320 -0.000 0.000 0.297 224 A C 0.940 178.484 177.584 -0.066 0.000 1.461 224 A CA 1.038 53.050 52.037 -0.042 0.000 1.146 224 A CB -0.444 18.551 19.000 -0.009 0.000 1.108 224 A HN 1.606 nan 8.150 nan 0.000 0.550 225 A N 2.200 124.983 122.820 -0.061 0.000 2.407 225 A HA 0.233 4.553 4.320 -0.000 0.000 0.191 225 A C 0.597 178.164 177.584 -0.029 0.000 2.583 225 A CA 0.353 52.363 52.037 -0.045 0.000 1.367 225 A CB -0.675 18.292 19.000 -0.056 0.000 0.898 225 A HN 0.574 nan 8.150 nan 0.000 0.446 226 M N 0.130 119.711 119.600 -0.032 0.000 2.416 226 M HA 0.464 4.944 4.480 -0.000 0.000 0.227 226 M C -0.093 176.208 176.300 0.002 0.000 1.063 226 M CA -0.448 54.847 55.300 -0.009 0.000 1.192 226 M CB 0.191 32.790 32.600 -0.001 0.000 1.274 226 M HN 0.330 nan 8.290 nan 0.000 0.645 227 N N -1.127 117.578 118.700 0.009 0.000 2.509 227 N HA 0.366 5.106 4.740 -0.000 0.000 0.280 227 N C -2.388 173.131 175.510 0.014 0.000 1.306 227 N CA -1.260 51.797 53.050 0.010 0.000 0.782 227 N CB 0.750 39.239 38.487 0.003 0.000 1.493 227 N HN 0.142 nan 8.380 nan 0.000 0.498 228 P HA -0.309 nan 4.420 nan 0.000 0.226 228 P C 1.234 178.528 177.300 -0.009 0.000 1.154 228 P CA 1.746 64.850 63.100 0.007 0.000 0.918 228 P CB 0.049 31.750 31.700 0.003 0.000 0.790 229 V N -2.925 116.981 119.914 -0.014 0.000 2.379 229 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 229 V C 1.909 177.975 176.094 -0.047 0.000 1.044 229 V CA 2.113 64.395 62.300 -0.029 0.000 1.036 229 V CB -1.448 30.361 31.823 -0.023 0.000 0.664 229 V HN 0.036 nan 8.190 nan 0.000 0.453 230 D N -0.734 119.648 120.400 -0.030 0.000 2.097 230 D HA -0.062 4.578 4.640 -0.000 0.000 0.195 230 D C 0.971 177.239 176.300 -0.054 0.000 0.989 230 D CA 1.750 55.726 54.000 -0.039 0.000 0.827 230 D CB 0.009 40.804 40.800 -0.009 0.000 0.966 230 D HN 0.599 nan 8.370 nan 0.000 0.456 231 H N -1.379 117.605 119.070 -0.143 0.000 2.977 231 H HA 0.151 4.707 4.556 0.000 0.000 0.350 231 H C -2.063 173.179 175.328 -0.144 0.000 1.238 231 H CA -1.330 54.596 56.048 -0.203 0.000 1.124 231 H CB 2.826 32.463 29.762 -0.208 0.000 1.866 231 H HN -0.280 nan 8.280 nan 0.000 0.550 232 P HA 0.011 nan 4.420 nan 0.000 0.226 232 P C 0.756 178.207 177.300 0.251 0.000 1.161 232 P CA 1.088 64.193 63.100 0.009 0.000 0.804 232 P CB 0.631 32.268 31.700 -0.105 0.000 0.829 233 H N -0.013 119.237 119.070 0.301 0.000 2.428 233 H HA 0.080 4.636 4.556 -0.000 0.000 0.296 233 H C 1.423 176.771 175.328 0.034 0.000 1.062 233 H CA -0.238 55.871 56.048 0.101 0.000 1.350 233 H CB -0.352 29.411 29.762 0.001 0.000 1.403 233 H HN 0.160 nan 8.280 nan 0.000 0.533 234 G N 0.537 109.443 108.800 0.177 0.000 2.707 234 G HA2 0.230 4.190 3.960 -0.000 0.000 0.231 234 G HA3 0.230 4.190 3.960 -0.000 0.000 0.231 234 G C 0.504 175.434 174.900 0.049 0.000 1.246 234 G CA 0.364 45.508 45.100 0.074 0.000 0.852 234 G HN 0.658 nan 8.290 nan 0.000 0.584 235 G N -1.009 107.805 108.800 0.023 0.000 2.796 235 G HA2 0.563 4.523 3.960 -0.000 0.000 0.571 235 G HA3 0.563 4.523 3.960 -0.000 0.000 0.571 235 G C 0.472 175.377 174.900 0.008 0.000 1.370 235 G CA 0.439 45.547 45.100 0.013 0.000 0.856 235 G HN 2.978 nan 8.290 nan 0.000 0.538 236 G N -0.917 107.885 108.800 0.003 0.000 3.448 236 G HA2 0.388 4.348 3.960 -0.000 0.000 0.685 236 G HA3 0.388 4.348 3.960 -0.000 0.000 0.685 236 G C -0.285 174.611 174.900 -0.005 0.000 1.151 236 G CA 0.429 45.528 45.100 -0.002 0.000 1.023 236 G HN 1.182 nan 8.290 nan 0.000 0.499 237 E N 1.065 121.262 120.200 -0.005 0.000 2.026 237 E HA 0.375 4.725 4.350 -0.000 0.000 0.249 237 E C 1.230 177.824 176.600 -0.009 0.000 1.273 237 E CA 1.451 57.847 56.400 -0.006 0.000 0.991 237 E CB -0.100 29.597 29.700 -0.005 0.000 1.076 237 E HN 2.126 nan 8.360 nan 0.000 0.438 238 G N 3.510 112.304 108.800 -0.010 0.000 2.815 238 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.234 238 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.234 238 G C -0.102 174.788 174.900 -0.016 0.000 0.971 238 G CA 0.225 45.317 45.100 -0.012 0.000 1.124 238 G HN 0.621 nan 8.290 nan 0.000 0.435 239 R N -0.969 119.520 120.500 -0.019 0.000 1.198 239 R HA 0.302 4.642 4.340 -0.000 0.000 0.414 239 R C 0.108 176.393 176.300 -0.026 0.000 1.352 239 R CA 2.222 58.307 56.100 -0.024 0.000 1.314 239 R CB -0.934 29.352 30.300 -0.024 0.000 3.677 239 R HN 2.576 nan 8.270 nan 0.000 0.487 240 A N 5.239 128.039 122.820 -0.033 0.000 2.599 240 A HA 0.579 4.899 4.320 -0.000 0.000 0.294 240 A C -2.571 174.979 177.584 -0.055 0.000 1.055 240 A CA -0.586 51.429 52.037 -0.037 0.000 0.683 240 A CB 1.477 20.460 19.000 -0.029 0.000 1.278 240 A HN 0.603 nan 8.150 nan 0.000 0.412 241 P HA 0.305 nan 4.420 nan 0.000 0.231 241 P C 0.438 177.665 177.300 -0.122 0.000 1.756 241 P CA -0.026 63.025 63.100 -0.081 0.000 0.990 241 P CB -0.109 31.556 31.700 -0.059 0.000 1.973 242 R N 0.868 121.265 120.500 -0.172 0.000 3.987 242 R HA -0.221 4.119 4.340 -0.000 0.000 0.298 242 R C 1.347 177.570 176.300 -0.129 0.000 0.268 242 R CA 2.416 58.343 56.100 -0.288 0.000 1.023 242 R CB -2.352 27.700 30.300 -0.412 0.000 0.974 242 R HN 0.513 nan 8.270 nan 0.000 0.570 243 G N -0.661 108.076 108.800 -0.106 0.000 4.362 243 G HA2 0.122 4.082 3.960 -0.000 0.000 0.220 243 G HA3 0.122 4.082 3.960 -0.000 0.000 0.220 243 G C -0.776 174.107 174.900 -0.029 0.000 0.795 243 G CA 0.347 45.422 45.100 -0.042 0.000 0.920 243 G HN 0.541 nan 8.290 nan 0.000 0.715 244 R N 0.133 120.603 120.500 -0.051 0.000 1.050 244 R HA -0.085 4.255 4.340 -0.000 0.000 0.427 244 R C -3.283 173.030 176.300 0.022 0.000 1.355 244 R CA 0.780 56.869 56.100 -0.018 0.000 1.110 244 R CB -1.262 29.034 30.300 -0.008 0.000 3.300 244 R HN 0.324 nan 8.270 nan 0.000 0.509 245 P HA 0.450 nan 4.420 nan 0.000 0.308 245 P C -2.745 174.614 177.300 0.099 0.000 1.416 245 P CA -1.809 61.317 63.100 0.044 0.000 1.059 245 P CB 1.583 33.315 31.700 0.052 0.000 1.289 246 P HA 0.026 nan 4.420 nan 0.000 0.255 246 P C -0.587 176.883 177.300 0.283 0.000 1.114 246 P CA 1.325 64.552 63.100 0.212 0.000 0.765 246 P CB -0.301 31.483 31.700 0.140 0.000 0.694 247 A N 2.929 125.998 122.820 0.415 0.000 2.486 247 A HA 0.794 5.114 4.320 -0.000 0.000 0.289 247 A C -0.022 177.443 177.584 -0.199 0.000 1.176 247 A CA -0.201 51.886 52.037 0.084 0.000 0.757 247 A CB 1.353 20.370 19.000 0.029 0.000 1.337 247 A HN 0.446 nan 8.150 nan 0.000 0.423 248 S N -0.320 115.078 115.700 -0.502 0.000 2.745 248 S HA 0.648 5.118 4.470 -0.000 0.000 0.292 248 S C -2.024 171.986 174.600 -0.983 0.000 1.133 248 S CA -1.032 56.732 58.200 -0.728 0.000 0.998 248 S CB 1.351 63.722 63.200 -1.382 0.000 1.087 248 S HN 0.461 nan 8.310 nan 0.000 0.551 249 P HA -0.054 nan 4.420 nan 0.000 0.228 249 P C 0.469 177.048 177.300 -1.203 0.000 1.151 249 P CA 1.085 63.337 63.100 -1.412 0.000 0.770 249 P CB -0.040 30.920 31.700 -1.233 0.000 0.786 250 W N -0.705 120.251 121.300 -0.573 0.000 3.211 250 W HA 0.337 4.997 4.660 -0.000 0.000 0.292 250 W C 1.052 177.371 176.519 -0.333 0.000 1.268 250 W CA 0.737 57.864 57.345 -0.363 0.000 1.702 250 W CB -0.375 28.957 29.460 -0.214 0.000 1.092 250 W HN 0.150 nan 8.180 nan 0.000 0.643 251 G N 0.935 109.525 108.800 -0.351 0.000 2.140 251 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.211 251 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.211 251 G C -0.243 174.668 174.900 0.019 0.000 1.013 251 G CA -0.240 44.756 45.100 -0.173 0.000 0.705 251 G HN 0.220 nan 8.290 nan 0.000 0.508 252 W N 0.291 121.651 121.300 0.100 0.000 2.606 252 W HA 0.710 5.370 4.660 -0.000 0.000 0.332 252 W C 0.307 176.881 176.519 0.092 0.000 1.052 252 W CA -1.572 55.827 57.345 0.089 0.000 1.223 252 W CB 0.539 30.053 29.460 0.089 0.000 1.383 252 W HN 0.126 nan 8.180 nan 0.000 0.524 253 Q N 1.552 121.590 119.800 0.397 0.000 2.310 253 Q HA -0.078 4.262 4.340 -0.000 0.000 0.315 253 Q C 0.667 176.920 176.000 0.421 0.000 1.081 253 Q CA 0.960 56.943 55.803 0.300 0.000 0.981 253 Q CB 0.841 29.703 28.738 0.207 0.000 1.184 253 Q HN 0.587 nan 8.270 nan 0.000 0.389 254 T N 1.362 116.107 114.554 0.319 0.000 3.200 254 T HA 0.094 4.444 4.350 -0.000 0.000 0.284 254 T C -0.462 174.377 174.700 0.232 0.000 1.009 254 T CA -0.236 62.079 62.100 0.358 0.000 0.907 254 T CB 0.237 69.295 68.868 0.317 0.000 1.120 254 T HN 0.209 nan 8.240 nan 0.000 0.534 255 K N 1.046 121.551 120.400 0.175 0.000 2.592 255 K HA 0.511 4.831 4.320 -0.000 0.000 0.212 255 K C 0.857 177.513 176.600 0.094 0.000 1.013 255 K CA 0.015 56.374 56.287 0.119 0.000 1.034 255 K CB 0.769 33.326 32.500 0.094 0.000 1.292 255 K HN 0.302 nan 8.250 nan 0.000 0.521 256 G N 1.682 110.533 108.800 0.085 0.000 2.284 256 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.230 256 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.230 256 G C 0.182 175.111 174.900 0.049 0.000 1.021 256 G CA -0.263 44.872 45.100 0.058 0.000 0.619 256 G HN 0.495 nan 8.290 nan 0.000 0.510 257 L N 2.315 123.577 121.223 0.065 0.000 2.742 257 L HA 0.231 4.571 4.340 -0.000 0.000 0.275 257 L C 0.684 177.555 176.870 0.002 0.000 1.141 257 L CA 0.059 54.925 54.840 0.044 0.000 0.987 257 L CB -0.031 42.074 42.059 0.075 0.000 1.319 257 L HN 0.223 nan 8.230 nan 0.000 0.478 258 K N 3.111 123.504 120.400 -0.011 0.000 2.451 258 K HA -0.042 4.278 4.320 -0.000 0.000 0.280 258 K C 0.875 177.433 176.600 -0.070 0.000 1.020 258 K CA 0.168 56.434 56.287 -0.034 0.000 1.008 258 K CB 1.063 33.548 32.500 -0.025 0.000 0.917 258 K HN 0.572 nan 8.250 nan 0.000 0.478 259 T N 2.320 116.815 114.554 -0.097 0.000 3.018 259 T HA -0.003 4.347 4.350 -0.000 0.000 0.246 259 T C 0.238 174.865 174.700 -0.121 0.000 1.026 259 T CA -0.023 61.989 62.100 -0.146 0.000 1.081 259 T CB 0.221 68.955 68.868 -0.223 0.000 0.970 259 T HN 0.664 nan 8.240 nan 0.000 0.475 260 R N 2.297 122.744 120.500 -0.090 0.000 2.640 260 R HA 0.164 4.504 4.340 -0.000 0.000 0.270 260 R C -0.035 176.223 176.300 -0.069 0.000 1.024 260 R CA -0.091 55.964 56.100 -0.076 0.000 1.085 260 R CB 0.048 30.314 30.300 -0.057 0.000 0.963 260 R HN 0.078 nan 8.270 nan 0.000 0.426 261 K N 2.729 123.089 120.400 -0.068 0.000 2.484 261 K HA -0.086 4.234 4.320 -0.000 0.000 0.280 261 K C 0.756 177.325 176.600 -0.053 0.000 1.013 261 K CA 0.096 56.347 56.287 -0.060 0.000 1.029 261 K CB 0.586 33.051 32.500 -0.057 0.000 0.902 261 K HN 0.758 nan 8.250 nan 0.000 0.481 262 R N 3.552 124.023 120.500 -0.048 0.000 2.061 262 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 262 R C 1.191 177.462 176.300 -0.048 0.000 1.140 262 R CA 1.534 57.607 56.100 -0.045 0.000 0.940 262 R CB 0.031 30.308 30.300 -0.038 0.000 0.839 262 R HN 0.628 nan 8.270 nan 0.000 0.429 263 R N 1.036 121.509 120.500 -0.046 0.000 2.366 263 R HA -0.007 4.333 4.340 -0.000 0.000 0.201 263 R C 0.225 176.492 176.300 -0.055 0.000 1.057 263 R CA 0.186 56.257 56.100 -0.048 0.000 1.086 263 R CB -0.124 30.152 30.300 -0.041 0.000 0.914 263 R HN 0.072 nan 8.270 nan 0.000 0.476 264 K N 2.604 122.969 120.400 -0.058 0.000 2.436 264 K HA 0.023 4.343 4.320 -0.000 0.000 0.282 264 K C -1.446 175.104 176.600 -0.082 0.000 1.044 264 K CA -1.247 55.004 56.287 -0.060 0.000 1.028 264 K CB 0.775 33.242 32.500 -0.054 0.000 0.919 264 K HN -0.076 nan 8.250 nan 0.000 0.474 265 P HA -0.107 nan 4.420 nan 0.000 0.231 265 P C 0.716 177.905 177.300 -0.186 0.000 1.158 265 P CA 0.810 63.834 63.100 -0.125 0.000 0.763 265 P CB 0.360 32.010 31.700 -0.083 0.000 0.805 266 S N -1.219 114.410 115.700 -0.119 0.000 2.603 266 S HA 0.081 4.551 4.470 -0.000 0.000 0.220 266 S C 1.172 175.692 174.600 -0.134 0.000 0.967 266 S CA -0.114 58.032 58.200 -0.090 0.000 0.920 266 S CB -0.437 62.757 63.200 -0.010 0.000 0.773 266 S HN 0.144 nan 8.310 nan 0.000 0.529 267 S N 0.813 116.405 115.700 -0.179 0.000 2.298 267 S HA 0.364 4.834 4.470 -0.000 0.000 0.245 267 S C 0.933 175.358 174.600 -0.291 0.000 1.230 267 S CA -0.464 57.644 58.200 -0.153 0.000 1.009 267 S CB 0.001 63.130 63.200 -0.118 0.000 1.019 267 S HN 0.554 nan 8.310 nan 0.000 0.459 268 R N -1.165 119.205 120.500 -0.216 0.000 4.052 268 R HA -0.203 4.137 4.340 -0.000 0.000 0.436 268 R C 0.192 176.417 176.300 -0.125 0.000 0.976 268 R CA 1.847 57.795 56.100 -0.254 0.000 1.625 268 R CB -1.452 28.570 30.300 -0.464 0.000 2.267 268 R HN 0.448 nan 8.270 nan 0.000 0.525 269 F N -0.037 119.872 119.950 -0.070 0.000 2.706 269 F HA 0.322 4.849 4.527 -0.000 0.000 0.313 269 F C 0.597 176.333 175.800 -0.105 0.000 1.096 269 F CA -0.900 57.023 58.000 -0.127 0.000 1.219 269 F CB 0.402 39.283 39.000 -0.198 0.000 1.051 269 F HN -0.077 nan 8.300 nan 0.000 0.568 270 I N -0.868 119.752 120.570 0.084 0.000 2.910 270 I HA 0.686 4.856 4.170 -0.000 0.000 0.310 270 I C -0.400 175.729 176.117 0.019 0.000 1.043 270 I CA -2.250 59.072 61.300 0.036 0.000 1.053 270 I CB 1.778 39.787 38.000 0.014 0.000 1.242 270 I HN 0.072 nan 8.210 nan 0.000 0.452 271 I N 1.124 121.700 120.570 0.010 0.000 2.605 271 I HA 0.785 4.955 4.170 -0.000 0.000 0.252 271 I C -0.475 175.644 176.117 0.004 0.000 1.500 271 I CA -0.216 61.088 61.300 0.007 0.000 0.967 271 I CB 0.152 38.158 38.000 0.011 0.000 1.465 271 I HN 1.153 nan 8.210 nan 0.000 0.495 272 A N 1.829 124.650 122.820 0.001 0.000 2.341 272 A HA 0.943 5.263 4.320 -0.000 0.000 0.285 272 A C -0.715 176.869 177.584 -0.000 0.000 1.005 272 A CA -0.068 51.970 52.037 0.001 0.000 0.546 272 A CB 0.681 19.682 19.000 0.003 0.000 1.546 272 A HN 1.723 nan 8.150 nan 0.000 0.670 273 R N 0.000 120.501 120.500 0.001 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535