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 1bq4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.348 177.300 0.080 0.000 1.155 1 P CA 0.000 63.132 63.100 0.054 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 K N 0.093 120.541 120.400 0.080 0.000 2.422 2 K HA 0.733 5.053 4.320 0.000 0.000 0.251 2 K C -1.733 174.919 176.600 0.088 0.000 0.933 2 K CA -0.729 55.612 56.287 0.091 0.000 0.798 2 K CB 1.943 34.489 32.500 0.077 0.000 1.238 2 K HN 0.450 nan 8.250 nan 0.000 0.428 3 L N 3.368 124.652 121.223 0.101 0.000 2.445 3 L HA 0.594 4.935 4.340 0.000 0.000 0.262 3 L C -1.905 175.012 176.870 0.078 0.000 0.974 3 L CA -0.600 54.300 54.840 0.100 0.000 0.822 3 L CB 2.344 44.476 42.059 0.122 0.000 1.339 3 L HN 0.360 nan 8.230 nan 0.000 0.409 4 V N 4.600 124.543 119.914 0.047 0.000 2.525 4 V HA 0.537 4.657 4.120 0.000 0.000 0.299 4 V C -0.341 175.763 176.094 0.016 0.000 1.034 4 V CA -0.637 61.664 62.300 0.001 0.000 0.863 4 V CB 1.296 33.100 31.823 -0.033 0.000 0.999 4 V HN 0.652 nan 8.190 nan 0.000 0.423 5 L N 4.372 125.603 121.223 0.014 0.000 2.334 5 L HA 0.874 5.215 4.340 0.000 0.000 0.275 5 L C -0.727 176.140 176.870 -0.005 0.000 1.036 5 L CA -0.959 53.885 54.840 0.007 0.000 0.807 5 L CB 2.081 44.151 42.059 0.018 0.000 1.231 5 L HN 0.425 nan 8.230 nan 0.000 0.438 6 V N 2.208 122.122 119.914 -0.000 0.000 2.624 6 V HA 0.315 4.435 4.120 0.000 0.000 0.294 6 V C -0.377 175.712 176.094 -0.009 0.000 1.077 6 V CA -0.590 61.713 62.300 0.005 0.000 0.905 6 V CB 1.861 33.687 31.823 0.005 0.000 1.025 6 V HN 0.759 nan 8.190 nan 0.000 0.440 7 R N 3.403 123.897 120.500 -0.010 0.000 2.308 7 R HA 0.454 4.794 4.340 0.000 0.000 0.305 7 R C 0.419 176.684 176.300 -0.059 0.000 1.053 7 R CA -0.454 55.602 56.100 -0.075 0.000 0.957 7 R CB 0.767 31.020 30.300 -0.078 0.000 1.022 7 R HN 0.978 nan 8.270 nan 0.000 0.461 8 H N 1.382 120.433 119.070 -0.033 0.000 2.830 8 H HA 0.290 4.846 4.556 0.000 0.000 0.382 8 H C 0.524 175.867 175.328 0.024 0.000 1.423 8 H CA 0.012 56.050 56.048 -0.016 0.000 1.464 8 H CB 0.272 30.014 29.762 -0.033 0.000 1.495 8 H HN 0.715 nan 8.280 nan 0.000 0.617 9 G N -1.195 107.739 108.800 0.222 0.000 2.736 9 G HA2 0.212 4.172 3.960 0.000 0.000 0.229 9 G HA3 0.212 4.172 3.960 0.000 0.000 0.229 9 G C -0.678 174.357 174.900 0.225 0.000 1.380 9 G CA -0.914 44.273 45.100 0.145 0.000 1.040 9 G HN 0.913 nan 8.290 nan 0.000 0.568 10 Q N -0.364 119.522 119.800 0.143 0.000 2.349 10 Q HA 0.317 4.657 4.340 0.000 0.000 0.287 10 Q C 0.284 176.377 176.000 0.155 0.000 1.044 10 Q CA 0.168 56.059 55.803 0.145 0.000 0.918 10 Q CB 0.406 29.200 28.738 0.093 0.000 1.242 10 Q HN 0.588 nan 8.270 nan 0.000 0.405 11 S N 1.838 117.637 115.700 0.165 0.000 2.689 11 S HA 0.245 4.716 4.470 0.000 0.000 0.306 11 S C 0.518 175.198 174.600 0.133 0.000 1.104 11 S CA -0.582 57.690 58.200 0.119 0.000 0.973 11 S CB 1.590 64.854 63.200 0.108 0.000 1.121 11 S HN 0.836 nan 8.310 nan 0.000 0.523 12 E N 0.098 120.367 120.200 0.114 0.000 2.065 12 E HA -0.192 4.159 4.350 0.000 0.000 0.201 12 E C 1.015 177.789 176.600 0.291 0.000 1.016 12 E CA 1.998 58.495 56.400 0.162 0.000 0.818 12 E CB -0.215 29.561 29.700 0.127 0.000 0.749 12 E HN 0.801 nan 8.360 nan 0.000 0.453 13 W N 1.277 122.583 121.300 0.009 0.000 2.465 13 W HA -0.035 4.625 4.660 0.000 0.000 0.268 13 W C 1.963 178.472 176.519 -0.018 0.000 1.242 13 W CA 0.288 57.628 57.345 -0.009 0.000 1.248 13 W CB -0.628 28.825 29.460 -0.012 0.000 1.118 13 W HN 0.132 nan 8.180 nan 0.000 0.587 14 N N 0.947 119.785 118.700 0.230 0.000 2.396 14 N HA -0.135 4.605 4.740 0.000 0.000 0.180 14 N C 0.881 176.424 175.510 0.054 0.000 1.028 14 N CA 1.427 54.552 53.050 0.125 0.000 0.893 14 N CB 0.197 38.775 38.487 0.150 0.000 0.967 14 N HN 0.371 nan 8.380 nan 0.000 0.440 15 E N -0.399 119.837 120.200 0.060 0.000 2.474 15 E HA 0.068 4.418 4.350 0.000 0.000 0.194 15 E C 1.100 177.693 176.600 -0.011 0.000 1.041 15 E CA 0.297 56.712 56.400 0.025 0.000 0.874 15 E CB 0.222 29.945 29.700 0.039 0.000 0.914 15 E HN 0.147 nan 8.360 nan 0.000 0.498 16 K N 0.954 121.333 120.400 -0.034 0.000 2.374 16 K HA 0.107 4.427 4.320 0.000 0.000 0.196 16 K C 0.047 176.543 176.600 -0.172 0.000 1.023 16 K CA -0.036 56.189 56.287 -0.104 0.000 1.103 16 K CB 0.084 32.490 32.500 -0.156 0.000 0.848 16 K HN 0.111 nan 8.250 nan 0.000 0.528 17 N N 1.266 119.873 118.700 -0.154 0.000 2.783 17 N HA -0.166 4.574 4.740 0.000 0.000 0.247 17 N C -1.262 174.038 175.510 -0.350 0.000 1.089 17 N CA 0.025 52.946 53.050 -0.214 0.000 0.690 17 N CB -0.789 37.589 38.487 -0.183 0.000 0.991 17 N HN 0.115 nan 8.380 nan 0.000 0.552 18 L N 0.964 121.957 121.223 -0.383 0.000 2.346 18 L HA 0.530 4.870 4.340 0.000 0.000 0.274 18 L C 0.200 176.885 176.870 -0.308 0.000 1.007 18 L CA -0.845 53.673 54.840 -0.537 0.000 0.818 18 L CB 1.136 42.562 42.059 -1.054 0.000 1.284 18 L HN -0.042 nan 8.230 nan 0.000 0.424 19 F N 0.872 120.669 119.950 -0.254 0.000 2.495 19 F HA 0.068 4.595 4.527 0.000 0.000 0.365 19 F C 1.396 177.245 175.800 0.082 0.000 1.090 19 F CA 0.164 58.028 58.000 -0.226 0.000 1.235 19 F CB 1.062 39.765 39.000 -0.496 0.000 1.119 19 F HN 0.572 nan 8.300 nan 0.000 0.562 20 T N 1.394 116.193 114.554 0.408 0.000 3.031 20 T HA 0.314 4.664 4.350 0.000 0.000 0.236 20 T C 1.545 176.450 174.700 0.341 0.000 1.005 20 T CA 0.586 62.956 62.100 0.450 0.000 1.230 20 T CB -0.580 68.510 68.868 0.372 0.000 0.913 20 T HN 0.960 nan 8.240 nan 0.000 0.419 21 G N 0.920 109.954 108.800 0.391 0.000 2.574 21 G HA2 -0.263 3.698 3.960 0.000 0.000 0.301 21 G HA3 -0.263 3.698 3.960 0.000 0.000 0.301 21 G C 0.395 175.458 174.900 0.273 0.000 1.166 21 G CA 0.478 45.781 45.100 0.338 0.000 0.971 21 G HN 0.457 nan 8.290 nan 0.000 0.542 22 W N 1.226 122.431 121.300 -0.157 0.000 3.290 22 W HA 0.538 5.198 4.660 0.001 0.000 0.287 22 W C 1.194 177.660 176.519 -0.088 0.000 1.288 22 W CA -0.094 57.173 57.345 -0.130 0.000 1.725 22 W CB -0.540 28.830 29.460 -0.151 0.000 1.103 22 W HN 0.333 nan 8.180 nan 0.000 0.670 23 V N 2.202 122.160 119.914 0.074 0.000 2.493 23 V HA -0.135 3.985 4.120 0.000 0.000 0.292 23 V C 0.457 176.456 176.094 -0.158 0.000 1.016 23 V CA 0.021 62.284 62.300 -0.061 0.000 1.097 23 V CB 0.295 31.943 31.823 -0.292 0.000 0.947 23 V HN -0.141 nan 8.190 nan 0.000 0.479 24 D N 5.153 125.488 120.400 -0.109 0.000 2.540 24 D HA 0.122 4.762 4.640 0.000 0.000 0.237 24 D C -0.070 176.099 176.300 -0.219 0.000 1.181 24 D CA 0.200 54.126 54.000 -0.123 0.000 1.119 24 D CB 0.027 40.785 40.800 -0.069 0.000 1.119 24 D HN 0.293 nan 8.370 nan 0.000 0.498 25 V N 3.249 122.985 119.914 -0.296 0.000 2.686 25 V HA 0.197 4.317 4.120 0.000 0.000 0.295 25 V C 1.053 177.025 176.094 -0.203 0.000 1.057 25 V CA -0.703 61.373 62.300 -0.373 0.000 1.012 25 V CB 1.541 33.040 31.823 -0.540 0.000 1.006 25 V HN 0.278 nan 8.190 nan 0.000 0.477 26 K N 1.948 122.256 120.400 -0.153 0.000 2.120 26 K HA 0.375 4.696 4.320 0.000 0.000 0.245 26 K C -0.654 175.904 176.600 -0.071 0.000 1.024 26 K CA -0.706 55.526 56.287 -0.093 0.000 0.906 26 K CB 0.523 32.990 32.500 -0.053 0.000 1.051 26 K HN 0.318 nan 8.250 nan 0.000 0.491 27 L N 1.861 123.048 121.223 -0.060 0.000 2.278 27 L HA 0.080 4.420 4.340 0.000 0.000 0.287 27 L C 0.233 177.109 176.870 0.010 0.000 1.072 27 L CA 0.427 55.246 54.840 -0.034 0.000 0.819 27 L CB 0.662 42.696 42.059 -0.042 0.000 1.176 27 L HN 0.728 nan 8.230 nan 0.000 0.435 28 S N 4.096 119.820 115.700 0.039 0.000 2.572 28 S HA 0.173 4.643 4.470 0.000 0.000 0.262 28 S C 1.506 176.127 174.600 0.035 0.000 1.375 28 S CA 0.164 58.391 58.200 0.046 0.000 0.996 28 S CB 0.593 63.829 63.200 0.061 0.000 0.892 28 S HN 0.909 nan 8.310 nan 0.000 0.562 29 A N 1.542 124.381 122.820 0.033 0.000 1.978 29 A HA -0.104 4.217 4.320 0.000 0.000 0.220 29 A C 2.221 179.822 177.584 0.029 0.000 1.170 29 A CA 1.814 53.867 52.037 0.027 0.000 0.636 29 A CB -0.822 18.193 19.000 0.025 0.000 0.810 29 A HN 0.947 nan 8.150 nan 0.000 0.448 30 K N -0.652 119.769 120.400 0.034 0.000 2.116 30 K HA -0.040 4.280 4.320 0.000 0.000 0.203 30 K C 1.956 178.581 176.600 0.042 0.000 1.052 30 K CA 1.082 57.390 56.287 0.035 0.000 0.952 30 K CB -0.430 32.092 32.500 0.037 0.000 0.729 30 K HN 0.371 nan 8.250 nan 0.000 0.446 31 G N 0.764 109.594 108.800 0.051 0.000 2.471 31 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 31 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 31 G C 1.176 176.104 174.900 0.047 0.000 1.125 31 G CA 0.294 45.432 45.100 0.063 0.000 0.775 31 G HN 0.408 nan 8.290 nan 0.000 0.548 32 Q N -0.397 119.423 119.800 0.033 0.000 2.245 32 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 32 Q C 2.597 178.612 176.000 0.025 0.000 0.955 32 Q CA 0.852 56.669 55.803 0.024 0.000 0.870 32 Q CB -0.013 28.735 28.738 0.017 0.000 0.945 32 Q HN 0.577 nan 8.270 nan 0.000 0.461 33 Q N 0.768 120.584 119.800 0.027 0.000 2.062 33 Q HA -0.111 4.230 4.340 0.000 0.000 0.196 33 Q C 1.652 177.668 176.000 0.027 0.000 0.967 33 Q CA 0.959 56.776 55.803 0.025 0.000 0.832 33 Q CB 0.124 28.876 28.738 0.023 0.000 0.899 33 Q HN 0.393 nan 8.270 nan 0.000 0.442 34 E N 1.037 121.256 120.200 0.032 0.000 2.265 34 E HA -0.171 4.179 4.350 0.000 0.000 0.196 34 E C 1.865 178.486 176.600 0.034 0.000 0.996 34 E CA 0.781 57.201 56.400 0.033 0.000 0.832 34 E CB -0.114 29.610 29.700 0.040 0.000 0.756 34 E HN 0.338 nan 8.360 nan 0.000 0.491 35 A N 1.805 124.646 122.820 0.034 0.000 1.841 35 A HA -0.055 4.265 4.320 0.000 0.000 0.214 35 A C 2.469 180.067 177.584 0.023 0.000 1.195 35 A CA 1.528 53.583 52.037 0.029 0.000 0.611 35 A CB -0.755 18.261 19.000 0.025 0.000 0.835 35 A HN 0.289 nan 8.150 nan 0.000 0.443 36 A N -0.297 122.536 122.820 0.022 0.000 1.940 36 A HA -0.196 4.125 4.320 0.000 0.000 0.219 36 A C 2.180 179.777 177.584 0.022 0.000 1.176 36 A CA 2.292 54.342 52.037 0.021 0.000 0.631 36 A CB -0.449 18.563 19.000 0.020 0.000 0.814 36 A HN 0.470 nan 8.150 nan 0.000 0.446 37 R N 0.144 120.657 120.500 0.023 0.000 2.115 37 R HA 0.041 4.381 4.340 0.000 0.000 0.230 37 R C 2.034 178.348 176.300 0.023 0.000 1.111 37 R CA 1.770 57.884 56.100 0.023 0.000 0.976 37 R CB -0.786 29.527 30.300 0.022 0.000 0.870 37 R HN 0.384 nan 8.270 nan 0.000 0.445 38 A N -0.384 122.450 122.820 0.023 0.000 1.898 38 A HA 0.062 4.382 4.320 0.000 0.000 0.216 38 A C 2.354 179.947 177.584 0.014 0.000 1.181 38 A CA 1.411 53.459 52.037 0.020 0.000 0.620 38 A CB -1.317 17.696 19.000 0.021 0.000 0.819 38 A HN 0.498 nan 8.150 nan 0.000 0.442 39 G N -0.297 108.513 108.800 0.017 0.000 2.480 39 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 39 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 39 G C 1.395 176.311 174.900 0.026 0.000 1.200 39 G CA 1.179 46.291 45.100 0.019 0.000 0.782 39 G HN 0.589 nan 8.290 nan 0.000 0.554 40 E N -0.512 119.704 120.200 0.027 0.000 2.130 40 E HA -0.099 4.251 4.350 0.000 0.000 0.196 40 E C 2.377 178.992 176.600 0.024 0.000 0.998 40 E CA 0.567 56.985 56.400 0.030 0.000 0.806 40 E CB -0.146 29.570 29.700 0.028 0.000 0.738 40 E HN 0.262 nan 8.360 nan 0.000 0.459 41 L N 0.063 121.296 121.223 0.016 0.000 2.291 41 L HA -0.059 4.281 4.340 0.000 0.000 0.214 41 L C 1.752 178.613 176.870 -0.014 0.000 1.120 41 L CA 1.213 56.057 54.840 0.008 0.000 0.799 41 L CB -0.166 41.901 42.059 0.014 0.000 0.925 41 L HN 0.182 nan 8.230 nan 0.000 0.446 42 L N -1.141 120.072 121.223 -0.017 0.000 2.049 42 L HA -0.187 4.153 4.340 0.000 0.000 0.203 42 L C 2.542 179.366 176.870 -0.077 0.000 1.074 42 L CA 1.125 55.932 54.840 -0.054 0.000 0.749 42 L CB -0.448 41.599 42.059 -0.020 0.000 0.907 42 L HN 0.190 nan 8.230 nan 0.000 0.439 43 K N 0.488 120.902 120.400 0.023 0.000 1.978 43 K HA -0.273 4.047 4.320 0.000 0.000 0.214 43 K C 1.999 178.628 176.600 0.049 0.000 1.049 43 K CA 1.983 58.335 56.287 0.109 0.000 0.939 43 K CB -0.118 32.452 32.500 0.117 0.000 0.721 43 K HN 0.183 nan 8.250 nan 0.000 0.441 44 E N 0.276 120.493 120.200 0.029 0.000 2.035 44 E HA -0.201 4.149 4.350 0.000 0.000 0.204 44 E C 1.372 177.967 176.600 -0.008 0.000 1.025 44 E CA 1.539 57.951 56.400 0.021 0.000 0.835 44 E CB 0.129 29.839 29.700 0.018 0.000 0.764 44 E HN 0.087 nan 8.360 nan 0.000 0.457 45 K N 0.674 121.053 120.400 -0.035 0.000 2.569 45 K HA -0.013 4.308 4.320 0.000 0.000 0.193 45 K C -0.134 176.396 176.600 -0.117 0.000 1.026 45 K CA 0.239 56.501 56.287 -0.042 0.000 1.093 45 K CB 0.033 32.527 32.500 -0.011 0.000 0.849 45 K HN 0.188 nan 8.250 nan 0.000 0.509 46 K N -0.029 120.234 120.400 -0.229 0.000 3.012 46 K HA -0.165 4.155 4.320 0.000 0.000 0.259 46 K C -0.433 175.707 176.600 -0.767 0.000 0.989 46 K CA 0.279 56.246 56.287 -0.532 0.000 0.728 46 K CB -1.584 30.803 32.500 -0.188 0.000 1.260 46 K HN -0.074 nan 8.250 nan 0.000 0.480 47 V N 1.191 120.738 119.914 -0.613 0.000 2.432 47 V HA 0.218 4.338 4.120 0.000 0.000 0.275 47 V C -0.082 175.726 176.094 -0.477 0.000 1.043 47 V CA -0.138 61.931 62.300 -0.385 0.000 0.925 47 V CB 0.527 32.239 31.823 -0.184 0.000 0.985 47 V HN 0.136 nan 8.190 nan 0.000 0.466 48 Y N 5.219 125.534 120.300 0.024 0.000 2.555 48 Y HA 0.349 4.900 4.550 0.000 0.000 0.326 48 Y C -2.242 173.654 175.900 -0.006 0.000 0.984 48 Y CA -2.561 55.546 58.100 0.013 0.000 1.298 48 Y CB 1.695 40.178 38.460 0.040 0.000 1.094 48 Y HN 0.529 nan 8.280 nan 0.000 0.500 49 P HA -0.020 nan 4.420 nan 0.000 0.259 49 P C -0.023 177.243 177.300 -0.056 0.000 1.211 49 P CA 0.508 63.615 63.100 0.011 0.000 0.810 49 P CB 0.680 32.358 31.700 -0.036 0.000 0.815 50 D N 1.565 121.957 120.400 -0.014 0.000 2.249 50 D HA 0.007 4.647 4.640 0.000 0.000 0.205 50 D C 0.647 176.892 176.300 -0.091 0.000 0.962 50 D CA 0.975 54.955 54.000 -0.032 0.000 0.860 50 D CB 0.527 41.358 40.800 0.052 0.000 0.955 50 D HN 0.173 nan 8.370 nan 0.000 0.505 51 V N 0.421 120.295 119.914 -0.067 0.000 3.087 51 V HA 0.460 4.581 4.120 0.000 0.000 0.306 51 V C -1.961 174.083 176.094 -0.083 0.000 1.187 51 V CA -0.988 61.253 62.300 -0.098 0.000 0.999 51 V CB 2.774 34.562 31.823 -0.057 0.000 1.049 51 V HN -0.066 nan 8.190 nan 0.000 0.431 52 L N 5.229 126.347 121.223 -0.175 0.000 2.346 52 L HA 0.754 5.094 4.340 0.000 0.000 0.274 52 L C -1.910 174.802 176.870 -0.264 0.000 1.007 52 L CA -0.065 54.700 54.840 -0.125 0.000 0.818 52 L CB 1.984 43.969 42.059 -0.123 0.000 1.284 52 L HN 0.675 nan 8.230 nan 0.000 0.424 53 Y N 2.745 123.061 120.300 0.025 0.000 2.338 53 Y HA 0.618 5.169 4.550 0.000 0.000 0.333 53 Y C 0.404 176.328 175.900 0.041 0.000 0.968 53 Y CA -0.343 57.800 58.100 0.072 0.000 1.123 53 Y CB 2.120 40.662 38.460 0.136 0.000 1.165 53 Y HN 0.772 nan 8.280 nan 0.000 0.452 54 T N -1.529 113.100 114.554 0.124 0.000 2.841 54 T HA 0.766 5.117 4.350 0.000 0.000 0.276 54 T C 0.307 175.034 174.700 0.044 0.000 1.003 54 T CA -0.613 61.520 62.100 0.054 0.000 0.995 54 T CB 1.313 70.180 68.868 -0.002 0.000 1.260 54 T HN 0.520 nan 8.240 nan 0.000 0.581 55 S N -0.292 115.412 115.700 0.008 0.000 2.647 55 S HA 0.487 4.957 4.470 0.000 0.000 0.284 55 S C 0.433 175.033 174.600 -0.001 0.000 1.134 55 S CA -1.034 57.173 58.200 0.011 0.000 1.027 55 S CB 0.578 63.853 63.200 0.126 0.000 1.180 55 S HN 0.713 nan 8.310 nan 0.000 0.521 56 K N -0.034 120.359 120.400 -0.011 0.000 2.399 56 K HA 0.357 4.677 4.320 0.000 0.000 0.204 56 K C -0.589 175.975 176.600 -0.059 0.000 1.023 56 K CA 0.002 56.255 56.287 -0.057 0.000 1.127 56 K CB -0.140 32.286 32.500 -0.123 0.000 0.856 56 K HN 0.457 nan 8.250 nan 0.000 0.514 57 L N 1.706 122.941 121.223 0.020 0.000 2.260 57 L HA 0.096 4.436 4.340 0.000 0.000 0.289 57 L C 1.306 178.182 176.870 0.010 0.000 1.057 57 L CA -0.254 54.607 54.840 0.035 0.000 0.811 57 L CB 1.390 43.540 42.059 0.151 0.000 1.184 57 L HN 0.081 nan 8.230 nan 0.000 0.429 58 S N 2.556 118.227 115.700 -0.047 0.000 2.392 58 S HA -0.271 4.199 4.470 0.000 0.000 0.232 58 S C 1.833 176.372 174.600 -0.102 0.000 1.041 58 S CA 1.841 59.999 58.200 -0.070 0.000 1.026 58 S CB -0.361 62.794 63.200 -0.075 0.000 0.845 58 S HN 0.718 nan 8.310 nan 0.000 0.465 59 R N 2.321 122.726 120.500 -0.159 0.000 2.105 59 R HA 0.016 4.356 4.340 0.000 0.000 0.239 59 R C 2.447 178.586 176.300 -0.269 0.000 1.135 59 R CA 1.324 57.241 56.100 -0.305 0.000 0.967 59 R CB -0.871 29.037 30.300 -0.654 0.000 0.861 59 R HN 0.403 nan 8.270 nan 0.000 0.442 60 A N 1.842 124.537 122.820 -0.209 0.000 1.873 60 A HA -0.073 4.247 4.320 0.000 0.000 0.215 60 A C 2.290 179.825 177.584 -0.081 0.000 1.186 60 A CA 1.291 53.236 52.037 -0.154 0.000 0.616 60 A CB -0.478 18.355 19.000 -0.279 0.000 0.823 60 A HN 0.254 nan 8.150 nan 0.000 0.442 61 I N -0.738 119.790 120.570 -0.070 0.000 2.142 61 I HA -0.318 3.852 4.170 0.000 0.000 0.240 61 I C 2.786 178.876 176.117 -0.045 0.000 1.078 61 I CA 1.917 63.186 61.300 -0.051 0.000 1.343 61 I CB -0.420 37.551 38.000 -0.048 0.000 1.046 61 I HN 0.492 nan 8.210 nan 0.000 0.405 62 Q N 0.481 120.250 119.800 -0.051 0.000 2.181 62 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 62 Q C 2.028 178.014 176.000 -0.024 0.000 0.980 62 Q CA 2.274 58.054 55.803 -0.038 0.000 0.862 62 Q CB -0.055 28.656 28.738 -0.046 0.000 0.905 62 Q HN 0.446 nan 8.270 nan 0.000 0.429 63 T N 0.013 114.555 114.554 -0.021 0.000 2.737 63 T HA -0.106 4.244 4.350 0.000 0.000 0.265 63 T C 1.725 176.422 174.700 -0.004 0.000 1.038 63 T CA 1.210 63.311 62.100 0.002 0.000 1.144 63 T CB -0.433 68.451 68.868 0.028 0.000 0.866 63 T HN 0.498 nan 8.240 nan 0.000 0.434 64 A N 1.964 124.774 122.820 -0.016 0.000 1.877 64 A HA -0.149 4.171 4.320 0.000 0.000 0.216 64 A C 2.150 179.718 177.584 -0.027 0.000 1.186 64 A CA 1.801 53.824 52.037 -0.023 0.000 0.620 64 A CB -0.932 18.049 19.000 -0.032 0.000 0.822 64 A HN 0.601 nan 8.150 nan 0.000 0.443 65 N N -0.337 118.347 118.700 -0.026 0.000 2.036 65 N HA -0.181 4.559 4.740 0.000 0.000 0.195 65 N C 1.699 177.200 175.510 -0.014 0.000 1.037 65 N CA 1.772 54.808 53.050 -0.023 0.000 0.855 65 N CB -0.328 38.146 38.487 -0.021 0.000 1.033 65 N HN 0.508 nan 8.380 nan 0.000 0.423 66 I N 0.855 121.420 120.570 -0.007 0.000 2.286 66 I HA -0.189 3.981 4.170 0.000 0.000 0.245 66 I C 2.485 178.605 176.117 0.004 0.000 1.104 66 I CA 0.571 61.872 61.300 0.001 0.000 1.397 66 I CB -0.269 37.734 38.000 0.005 0.000 1.072 66 I HN 0.160 nan 8.210 nan 0.000 0.417 67 A N 1.018 123.838 122.820 0.001 0.000 1.877 67 A HA -0.149 4.171 4.320 0.000 0.000 0.216 67 A C 2.246 179.829 177.584 -0.001 0.000 1.186 67 A CA 1.389 53.428 52.037 0.003 0.000 0.620 67 A CB -0.900 18.100 19.000 0.001 0.000 0.822 67 A HN 0.381 nan 8.150 nan 0.000 0.443 68 L N -0.528 120.684 121.223 -0.017 0.000 2.275 68 L HA -0.137 4.203 4.340 0.000 0.000 0.215 68 L C 2.619 179.480 176.870 -0.015 0.000 1.119 68 L CA 1.129 55.949 54.840 -0.034 0.000 0.790 68 L CB -0.420 41.594 42.059 -0.076 0.000 0.919 68 L HN 0.461 nan 8.230 nan 0.000 0.443 69 E N 0.778 120.978 120.200 -0.001 0.000 2.072 69 E HA -0.199 4.151 4.350 0.000 0.000 0.191 69 E C 1.914 178.530 176.600 0.026 0.000 0.985 69 E CA 1.151 57.560 56.400 0.014 0.000 0.801 69 E CB 0.233 29.941 29.700 0.012 0.000 0.750 69 E HN 0.266 nan 8.360 nan 0.000 0.452 70 K N -0.214 120.202 120.400 0.026 0.000 2.296 70 K HA 0.059 4.379 4.320 0.000 0.000 0.200 70 K C 1.615 178.246 176.600 0.051 0.000 1.048 70 K CA 0.811 57.119 56.287 0.035 0.000 0.966 70 K CB 0.078 32.595 32.500 0.030 0.000 0.754 70 K HN 0.094 nan 8.250 nan 0.000 0.466 71 A N 0.922 123.774 122.820 0.054 0.000 2.267 71 A HA 0.028 4.348 4.320 0.000 0.000 0.213 71 A C -0.258 177.383 177.584 0.096 0.000 1.192 71 A CA 0.293 52.387 52.037 0.094 0.000 0.851 71 A CB 0.136 19.191 19.000 0.090 0.000 0.881 71 A HN 0.283 nan 8.150 nan 0.000 0.494 72 D N -1.207 119.233 120.400 0.066 0.000 3.076 72 D HA -0.167 4.474 4.640 0.000 0.000 0.218 72 D C 0.255 176.612 176.300 0.096 0.000 1.156 72 D CA 1.122 55.172 54.000 0.084 0.000 0.921 72 D CB -1.229 39.628 40.800 0.095 0.000 1.113 72 D HN 0.660 nan 8.370 nan 0.000 0.418 73 R N 0.484 120.962 120.500 -0.037 0.000 3.039 73 R HA 0.336 4.676 4.340 0.000 0.000 0.336 73 R C 1.868 177.902 176.300 -0.443 0.000 1.258 73 R CA -0.367 55.524 56.100 -0.348 0.000 1.125 73 R CB 0.252 30.334 30.300 -0.363 0.000 1.427 73 R HN 0.183 nan 8.270 nan 0.000 0.588 74 L N 1.047 122.175 121.223 -0.158 0.000 2.191 74 L HA -0.128 4.212 4.340 0.000 0.000 0.212 74 L C 1.965 178.787 176.870 -0.080 0.000 1.103 74 L CA 1.212 56.002 54.840 -0.084 0.000 0.769 74 L CB -0.201 41.877 42.059 0.031 0.000 0.908 74 L HN 0.630 nan 8.230 nan 0.000 0.438 75 W N 1.637 122.931 121.300 -0.008 0.000 3.180 75 W HA 0.138 4.798 4.660 0.000 0.000 0.254 75 W C 0.867 177.376 176.519 -0.017 0.000 1.318 75 W CA -0.562 56.775 57.345 -0.014 0.000 1.608 75 W CB -0.967 28.483 29.460 -0.016 0.000 1.124 75 W HN -0.000 nan 8.180 nan 0.000 0.694 76 I N 1.040 121.230 120.570 -0.634 0.000 2.882 76 I HA 0.360 4.531 4.170 0.000 0.000 0.286 76 I C -2.052 173.955 176.117 -0.183 0.000 1.139 76 I CA -2.148 58.818 61.300 -0.558 0.000 1.379 76 I CB -0.316 37.234 38.000 -0.751 0.000 1.410 76 I HN -0.381 nan 8.210 nan 0.000 0.594 77 P HA 0.093 nan 4.420 nan 0.000 0.267 77 P C -0.834 176.375 177.300 -0.152 0.000 1.200 77 P CA -0.158 62.890 63.100 -0.086 0.000 0.772 77 P CB 0.837 32.497 31.700 -0.066 0.000 0.855 78 V N 2.812 122.648 119.914 -0.131 0.000 2.525 78 V HA 0.532 4.652 4.120 0.000 0.000 0.299 78 V C -1.216 174.789 176.094 -0.149 0.000 1.034 78 V CA -0.458 61.749 62.300 -0.154 0.000 0.863 78 V CB 1.434 33.198 31.823 -0.099 0.000 0.999 78 V HN 0.493 nan 8.190 nan 0.000 0.423 79 N N 5.377 123.945 118.700 -0.220 0.000 2.272 79 N HA 0.761 5.501 4.740 0.000 0.000 0.305 79 N C -1.224 174.291 175.510 0.009 0.000 1.103 79 N CA -0.890 52.097 53.050 -0.105 0.000 0.791 79 N CB 2.073 40.480 38.487 -0.133 0.000 1.356 79 N HN 0.703 nan 8.380 nan 0.000 0.486 80 R N 0.372 120.911 120.500 0.066 0.000 2.744 80 R HA 0.799 5.139 4.340 0.000 0.000 0.279 80 R C -1.230 175.063 176.300 -0.013 0.000 0.977 80 R CA -0.968 55.153 56.100 0.035 0.000 0.906 80 R CB 2.198 32.497 30.300 -0.001 0.000 1.197 80 R HN 0.531 nan 8.270 nan 0.000 0.463 81 S N 0.976 116.597 115.700 -0.131 0.000 2.537 81 S HA 0.209 4.679 4.470 0.000 0.000 0.271 81 S C 0.063 174.565 174.600 -0.163 0.000 1.148 81 S CA -0.928 57.109 58.200 -0.272 0.000 0.868 81 S CB 0.843 63.409 63.200 -1.058 0.000 1.115 81 S HN 0.851 nan 8.310 nan 0.000 0.461 82 W N 4.570 125.797 121.300 -0.122 0.000 2.465 82 W HA 0.033 4.693 4.660 0.000 0.000 0.268 82 W C 0.827 177.253 176.519 -0.155 0.000 1.242 82 W CA 0.448 57.729 57.345 -0.108 0.000 1.248 82 W CB -0.628 28.857 29.460 0.043 0.000 1.118 82 W HN 0.710 nan 8.180 nan 0.000 0.587 83 R N 0.860 120.782 120.500 -0.964 0.000 2.280 83 R HA 0.044 4.385 4.340 0.000 0.000 0.207 83 R C 2.095 178.129 176.300 -0.444 0.000 1.043 83 R CA 0.766 56.292 56.100 -0.957 0.000 1.006 83 R CB -0.200 29.567 30.300 -0.889 0.000 0.885 83 R HN 0.287 nan 8.270 nan 0.000 0.467 84 L N 0.057 121.097 121.223 -0.305 0.000 2.554 84 L HA 0.093 4.433 4.340 0.000 0.000 0.225 84 L C 0.149 177.032 176.870 0.021 0.000 1.104 84 L CA -0.301 54.476 54.840 -0.105 0.000 0.866 84 L CB -0.121 41.908 42.059 -0.049 0.000 1.047 84 L HN 0.077 nan 8.230 nan 0.000 0.468 85 N N 1.316 119.975 118.700 -0.067 0.000 2.265 85 N HA -0.096 4.644 4.740 0.000 0.000 0.231 85 N C 0.316 175.792 175.510 -0.057 0.000 1.266 85 N CA 0.317 53.277 53.050 -0.151 0.000 0.862 85 N CB 0.294 38.409 38.487 -0.619 0.000 1.100 85 N HN 0.073 nan 8.380 nan 0.000 0.439 86 E N 0.647 120.630 120.200 -0.363 0.000 2.416 86 E HA 0.021 4.372 4.350 0.000 0.000 0.254 86 E C 0.061 176.785 176.600 0.207 0.000 1.241 86 E CA -0.434 55.901 56.400 -0.107 0.000 0.969 86 E CB 0.562 30.112 29.700 -0.250 0.000 0.999 86 E HN 0.355 nan 8.360 nan 0.000 0.481 87 R N 1.898 122.482 120.500 0.140 0.000 2.594 87 R HA -0.005 4.335 4.340 0.000 0.000 0.272 87 R C -0.534 175.835 176.300 0.115 0.000 1.074 87 R CA -0.195 55.954 56.100 0.081 0.000 1.105 87 R CB 0.197 30.414 30.300 -0.138 0.000 1.008 87 R HN 0.718 nan 8.270 nan 0.000 0.472 88 H N 3.004 121.967 119.070 -0.179 0.000 2.610 88 H HA 0.034 4.590 4.556 0.000 0.000 0.336 88 H C -0.505 174.633 175.328 -0.318 0.000 1.087 88 H CA 0.132 55.958 56.048 -0.370 0.000 1.405 88 H CB 0.732 30.004 29.762 -0.817 0.000 1.460 88 H HN 0.590 nan 8.280 nan 0.000 0.538 89 Y N 3.181 123.451 120.300 -0.050 0.000 2.468 89 Y HA 0.102 4.652 4.550 0.000 0.000 0.268 89 Y C 1.767 177.612 175.900 -0.092 0.000 1.177 89 Y CA 0.735 58.769 58.100 -0.109 0.000 1.265 89 Y CB 0.137 38.502 38.460 -0.158 0.000 1.103 89 Y HN 1.076 nan 8.280 nan 0.000 0.522 90 G N 0.804 109.770 108.800 0.277 0.000 2.622 90 G HA2 -0.540 3.421 3.960 0.000 0.000 0.307 90 G HA3 -0.540 3.421 3.960 0.000 0.000 0.307 90 G C 0.997 175.963 174.900 0.109 0.000 1.226 90 G CA 0.909 46.092 45.100 0.139 0.000 0.997 90 G HN 0.370 nan 8.290 nan 0.000 0.551 91 D N -0.474 119.947 120.400 0.035 0.000 2.123 91 D HA -0.029 4.611 4.640 0.000 0.000 0.196 91 D C 2.540 178.890 176.300 0.083 0.000 0.992 91 D CA 1.543 55.585 54.000 0.071 0.000 0.833 91 D CB -0.241 40.594 40.800 0.060 0.000 0.954 91 D HN 0.254 nan 8.370 nan 0.000 0.455 92 L N 0.682 121.904 121.223 -0.002 0.000 2.642 92 L HA 0.021 4.361 4.340 0.000 0.000 0.236 92 L C 0.621 177.454 176.870 -0.061 0.000 1.169 92 L CA 1.027 55.800 54.840 -0.111 0.000 0.851 92 L CB -0.955 40.829 42.059 -0.459 0.000 0.968 92 L HN 0.155 nan 8.230 nan 0.000 0.453 93 Q N -0.678 119.164 119.800 0.071 0.000 2.293 93 Q HA 0.370 4.710 4.340 0.000 0.000 0.263 93 Q C 1.114 177.106 176.000 -0.013 0.000 1.002 93 Q CA 0.601 56.476 55.803 0.120 0.000 0.910 93 Q CB 0.296 29.128 28.738 0.156 0.000 1.185 93 Q HN 0.394 nan 8.270 nan 0.000 0.401 94 G N 2.770 111.484 108.800 -0.143 0.000 2.147 94 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 94 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 94 G C -0.250 174.301 174.900 -0.581 0.000 1.005 94 G CA -0.216 44.388 45.100 -0.828 0.000 0.713 94 G HN 0.394 nan 8.290 nan 0.000 0.515 95 K N 0.618 120.913 120.400 -0.176 0.000 2.123 95 K HA 0.342 4.662 4.320 0.000 0.000 0.259 95 K C -0.287 176.273 176.600 -0.067 0.000 0.960 95 K CA -0.820 55.463 56.287 -0.008 0.000 0.872 95 K CB 1.449 34.077 32.500 0.214 0.000 1.079 95 K HN 0.271 nan 8.250 nan 0.000 0.440 96 D N 2.503 122.838 120.400 -0.108 0.000 2.383 96 D HA -0.004 4.636 4.640 0.000 0.000 0.252 96 D C 0.651 176.837 176.300 -0.190 0.000 1.166 96 D CA 0.341 54.223 54.000 -0.197 0.000 0.879 96 D CB 0.884 41.596 40.800 -0.147 0.000 1.164 96 D HN 0.337 nan 8.370 nan 0.000 0.462 97 K N 2.716 122.847 120.400 -0.450 0.000 2.032 97 K HA -0.187 4.133 4.320 0.000 0.000 0.209 97 K C 1.797 178.321 176.600 -0.126 0.000 1.048 97 K CA 1.627 57.589 56.287 -0.542 0.000 0.927 97 K CB -0.059 32.046 32.500 -0.659 0.000 0.712 97 K HN 0.528 nan 8.250 nan 0.000 0.441 98 A N 0.962 123.685 122.820 -0.162 0.000 2.014 98 A HA -0.156 4.164 4.320 0.000 0.000 0.218 98 A C 1.859 179.374 177.584 -0.114 0.000 1.163 98 A CA 1.208 53.152 52.037 -0.155 0.000 0.652 98 A CB -0.231 18.688 19.000 -0.135 0.000 0.808 98 A HN 0.336 nan 8.150 nan 0.000 0.449 99 E N -1.162 118.997 120.200 -0.068 0.000 2.358 99 E HA -0.063 4.287 4.350 0.000 0.000 0.195 99 E C 1.364 177.976 176.600 0.021 0.000 1.010 99 E CA 1.009 57.387 56.400 -0.036 0.000 0.856 99 E CB 0.108 29.787 29.700 -0.036 0.000 0.795 99 E HN 0.512 nan 8.360 nan 0.000 0.504 100 T N 0.419 115.045 114.554 0.121 0.000 3.051 100 T HA -0.014 4.336 4.350 0.000 0.000 0.255 100 T C 1.477 176.376 174.700 0.333 0.000 1.085 100 T CA 0.038 62.334 62.100 0.327 0.000 1.109 100 T CB 0.110 69.374 68.868 0.660 0.000 0.921 100 T HN 0.106 nan 8.240 nan 0.000 0.488 101 L N 1.443 122.651 121.223 -0.025 0.000 2.093 101 L HA 0.147 4.487 4.340 0.000 0.000 0.208 101 L C 1.965 178.763 176.870 -0.119 0.000 1.085 101 L CA 1.858 56.461 54.840 -0.395 0.000 0.755 101 L CB -0.376 41.147 42.059 -0.893 0.000 0.904 101 L HN -0.005 nan 8.230 nan 0.000 0.435 102 K N -0.539 119.808 120.400 -0.088 0.000 2.155 102 K HA -0.136 4.184 4.320 0.000 0.000 0.203 102 K C 2.103 178.673 176.600 -0.051 0.000 1.052 102 K CA 1.022 57.270 56.287 -0.064 0.000 0.948 102 K CB -0.031 32.427 32.500 -0.070 0.000 0.728 102 K HN 0.286 nan 8.250 nan 0.000 0.448 103 K N -0.080 120.275 120.400 -0.075 0.000 2.167 103 K HA -0.035 4.285 4.320 0.000 0.000 0.203 103 K C 1.215 177.664 176.600 -0.252 0.000 1.052 103 K CA 0.967 57.133 56.287 -0.201 0.000 0.956 103 K CB 0.192 32.494 32.500 -0.331 0.000 0.735 103 K HN -0.010 nan 8.250 nan 0.000 0.451 104 F N 0.263 120.260 119.950 0.079 0.000 2.678 104 F HA 0.278 4.806 4.527 0.000 0.000 0.291 104 F C 0.756 176.583 175.800 0.045 0.000 1.123 104 F CA 0.510 58.558 58.000 0.081 0.000 1.395 104 F CB 0.563 39.656 39.000 0.155 0.000 1.121 104 F HN 0.101 nan 8.300 nan 0.000 0.592 105 G N 1.326 110.233 108.800 0.178 0.000 3.129 105 G HA2 -0.263 3.697 3.960 0.000 0.000 0.686 105 G HA3 -0.263 3.697 3.960 0.000 0.000 0.686 105 G C 0.689 175.665 174.900 0.127 0.000 0.989 105 G CA 0.171 45.329 45.100 0.097 0.000 0.810 105 G HN 0.358 nan 8.290 nan 0.000 0.539 106 E N 0.521 120.763 120.200 0.071 0.000 2.332 106 E HA -0.348 4.002 4.350 0.000 0.000 0.223 106 E C 1.932 178.634 176.600 0.170 0.000 1.095 106 E CA 2.308 58.774 56.400 0.110 0.000 0.897 106 E CB 0.062 29.794 29.700 0.054 0.000 0.763 106 E HN 0.691 nan 8.360 nan 0.000 0.464 107 E N 0.028 120.289 120.200 0.101 0.000 2.033 107 E HA -0.146 4.205 4.350 0.000 0.000 0.189 107 E C 2.017 178.613 176.600 -0.006 0.000 0.979 107 E CA 1.065 57.497 56.400 0.054 0.000 0.802 107 E CB -0.279 29.435 29.700 0.024 0.000 0.763 107 E HN 0.218 nan 8.360 nan 0.000 0.449 108 K N 0.368 120.742 120.400 -0.043 0.000 2.097 108 K HA -0.143 4.177 4.320 0.000 0.000 0.206 108 K C 2.075 178.410 176.600 -0.442 0.000 1.049 108 K CA 0.917 57.018 56.287 -0.309 0.000 0.933 108 K CB -0.328 32.025 32.500 -0.245 0.000 0.717 108 K HN 0.021 nan 8.250 nan 0.000 0.442 109 F N 1.380 121.223 119.950 -0.180 0.000 2.075 109 F HA -0.177 4.350 4.527 0.000 0.000 0.297 109 F C 1.746 177.572 175.800 0.043 0.000 1.113 109 F CA 2.139 60.138 58.000 -0.001 0.000 1.218 109 F CB -0.569 38.523 39.000 0.155 0.000 0.984 109 F HN 0.119 nan 8.300 nan 0.000 0.472 110 N N -0.931 117.815 118.700 0.077 0.000 2.244 110 N HA -0.146 4.594 4.740 0.000 0.000 0.183 110 N C 1.616 177.097 175.510 -0.048 0.000 1.016 110 N CA 1.768 54.822 53.050 0.006 0.000 0.866 110 N CB -0.144 38.425 38.487 0.137 0.000 0.980 110 N HN 0.282 nan 8.380 nan 0.000 0.430 111 T N -0.491 114.013 114.554 -0.083 0.000 2.821 111 T HA -0.098 4.253 4.350 0.000 0.000 0.267 111 T C 1.107 175.815 174.700 0.012 0.000 1.046 111 T CA 0.926 62.988 62.100 -0.063 0.000 1.139 111 T CB -0.279 68.511 68.868 -0.130 0.000 0.871 111 T HN 0.256 nan 8.240 nan 0.000 0.454 112 Y N 1.508 121.700 120.300 -0.180 0.000 2.242 112 Y HA 0.104 4.654 4.550 0.000 0.000 0.291 112 Y C 2.577 178.378 175.900 -0.165 0.000 1.137 112 Y CA 0.106 58.078 58.100 -0.214 0.000 1.181 112 Y CB -0.442 37.831 38.460 -0.312 0.000 0.989 112 Y HN 0.089 nan 8.280 nan 0.000 0.527 113 R N -0.311 120.166 120.500 -0.038 0.000 2.057 113 R HA -0.009 4.331 4.340 0.000 0.000 0.229 113 R C 1.627 177.944 176.300 0.028 0.000 1.136 113 R CA 1.000 57.094 56.100 -0.010 0.000 0.952 113 R CB 0.003 30.205 30.300 -0.164 0.000 0.848 113 R HN 0.141 nan 8.270 nan 0.000 0.430 114 R N 0.705 121.214 120.500 0.015 0.000 2.472 114 R HA 0.129 4.469 4.340 0.000 0.000 0.279 114 R C 0.330 176.662 176.300 0.054 0.000 0.953 114 R CA -0.003 56.122 56.100 0.042 0.000 1.088 114 R CB 0.967 31.297 30.300 0.050 0.000 1.197 114 R HN 0.125 nan 8.270 nan 0.000 0.536 115 S N -0.507 115.219 115.700 0.044 0.000 2.601 115 S HA 0.091 4.561 4.470 0.000 0.000 0.271 115 S C 0.893 175.554 174.600 0.103 0.000 1.305 115 S CA -0.616 57.628 58.200 0.073 0.000 1.022 115 S CB 0.848 64.078 63.200 0.051 0.000 0.940 115 S HN 0.191 nan 8.310 nan 0.000 0.525 116 F N 1.937 121.877 119.950 -0.017 0.000 2.206 116 F HA 0.055 4.582 4.527 0.000 0.000 0.298 116 F C 1.056 176.839 175.800 -0.029 0.000 1.090 116 F CA 1.632 59.619 58.000 -0.021 0.000 1.323 116 F CB -0.122 38.870 39.000 -0.014 0.000 1.028 116 F HN 0.775 nan 8.300 nan 0.000 0.492 117 D N -1.017 119.311 120.400 -0.120 0.000 2.582 117 D HA 0.186 4.826 4.640 0.000 0.000 0.246 117 D C -0.827 175.402 176.300 -0.118 0.000 1.334 117 D CA 0.137 54.002 54.000 -0.224 0.000 0.805 117 D CB -0.642 40.037 40.800 -0.202 0.000 1.087 117 D HN 0.004 nan 8.370 nan 0.000 0.499 118 V N 1.856 121.733 119.914 -0.063 0.000 2.357 118 V HA 0.522 4.643 4.120 0.000 0.000 0.284 118 V C -2.346 173.719 176.094 -0.049 0.000 1.018 118 V CA -1.437 60.854 62.300 -0.015 0.000 0.841 118 V CB 1.597 33.458 31.823 0.063 0.000 0.991 118 V HN 0.054 nan 8.190 nan 0.000 0.437 119 P HA 0.498 nan 4.420 nan 0.000 0.290 119 P C -2.836 174.230 177.300 -0.388 0.000 1.275 119 P CA -2.252 60.704 63.100 -0.240 0.000 0.841 119 P CB 1.378 32.943 31.700 -0.224 0.000 1.042 120 P HA 0.180 nan 4.420 nan 0.000 0.271 120 P C -2.339 174.703 177.300 -0.429 0.000 1.238 120 P CA -0.857 61.700 63.100 -0.906 0.000 0.794 120 P CB -1.315 30.012 31.700 -0.622 0.000 0.959 121 P HA 0.147 nan 4.420 nan 0.000 0.272 121 P C -2.254 174.975 177.300 -0.117 0.000 1.230 121 P CA -1.124 61.904 63.100 -0.120 0.000 0.788 121 P CB -0.977 30.715 31.700 -0.014 0.000 0.949 122 P HA 0.108 nan 4.420 nan 0.000 0.271 122 P C -0.122 177.146 177.300 -0.054 0.000 1.233 122 P CA 0.182 63.210 63.100 -0.119 0.000 0.789 122 P CB 0.749 32.374 31.700 -0.125 0.000 0.951 123 I N 0.354 120.904 120.570 -0.033 0.000 2.797 123 I HA 0.211 4.382 4.170 0.000 0.000 0.310 123 I C 0.554 176.676 176.117 0.008 0.000 0.990 123 I CA -0.656 60.665 61.300 0.036 0.000 1.228 123 I CB 1.064 39.142 38.000 0.130 0.000 1.406 123 I HN 0.246 nan 8.210 nan 0.000 0.534 124 D N 3.295 123.711 120.400 0.027 0.000 2.304 124 D HA 0.188 4.829 4.640 0.000 0.000 0.247 124 D C 0.544 176.846 176.300 0.003 0.000 1.089 124 D CA 0.112 54.116 54.000 0.008 0.000 0.910 124 D CB 2.022 42.830 40.800 0.014 0.000 1.199 124 D HN 0.661 nan 8.370 nan 0.000 0.426 125 A N 2.191 125.004 122.820 -0.012 0.000 2.015 125 A HA -0.141 4.179 4.320 0.000 0.000 0.219 125 A C 1.975 179.554 177.584 -0.009 0.000 1.163 125 A CA 1.747 53.776 52.037 -0.014 0.000 0.646 125 A CB -0.328 18.657 19.000 -0.024 0.000 0.806 125 A HN 0.570 nan 8.150 nan 0.000 0.448 126 S N -0.852 114.842 115.700 -0.010 0.000 2.496 126 S HA 0.091 4.561 4.470 0.000 0.000 0.224 126 S C 1.113 175.697 174.600 -0.027 0.000 0.996 126 S CA 0.542 58.732 58.200 -0.017 0.000 0.927 126 S CB -0.611 62.580 63.200 -0.015 0.000 0.774 126 S HN 0.429 nan 8.310 nan 0.000 0.524 127 S N 2.750 118.441 115.700 -0.014 0.000 2.560 127 S HA 0.172 4.643 4.470 0.000 0.000 0.276 127 S C -1.854 172.678 174.600 -0.114 0.000 1.350 127 S CA -0.768 57.411 58.200 -0.035 0.000 1.024 127 S CB 0.507 63.733 63.200 0.042 0.000 0.864 127 S HN 0.179 nan 8.310 nan 0.000 0.536 128 P HA 0.215 nan 4.420 nan 0.000 0.245 128 P C -0.235 176.752 177.300 -0.522 0.000 1.206 128 P CA 0.654 63.482 63.100 -0.454 0.000 0.781 128 P CB 0.112 31.418 31.700 -0.657 0.000 0.994 129 F N -1.500 118.516 119.950 0.110 0.000 2.708 129 F HA 0.273 4.800 4.527 0.000 0.000 0.300 129 F C 0.934 176.788 175.800 0.089 0.000 1.118 129 F CA -0.496 57.581 58.000 0.129 0.000 1.307 129 F CB 0.394 39.512 39.000 0.197 0.000 0.986 129 F HN -0.234 nan 8.300 nan 0.000 0.522 130 S N 0.275 116.064 115.700 0.148 0.000 2.525 130 S HA 0.330 4.800 4.470 0.000 0.000 0.290 130 S C 0.479 175.152 174.600 0.121 0.000 1.152 130 S CA -0.337 57.937 58.200 0.124 0.000 1.072 130 S CB 1.362 64.602 63.200 0.066 0.000 1.027 130 S HN 0.295 nan 8.310 nan 0.000 0.500 131 Q N 1.732 121.620 119.800 0.147 0.000 2.179 131 Q HA 0.307 4.647 4.340 0.000 0.000 0.213 131 Q C -0.381 175.696 176.000 0.129 0.000 0.833 131 Q CA -0.131 55.783 55.803 0.184 0.000 0.990 131 Q CB 0.448 29.376 28.738 0.317 0.000 1.132 131 Q HN 0.376 nan 8.270 nan 0.000 0.493 132 K N 0.973 121.409 120.400 0.060 0.000 2.366 132 K HA 0.132 4.452 4.320 0.000 0.000 0.279 132 K C 0.487 177.104 176.600 0.028 0.000 1.098 132 K CA 0.946 57.240 56.287 0.012 0.000 1.087 132 K CB -0.299 32.193 32.500 -0.013 0.000 0.901 132 K HN 0.520 nan 8.250 nan 0.000 0.463 133 G N 3.775 112.597 108.800 0.036 0.000 2.132 133 G HA2 -0.220 3.740 3.960 0.000 0.000 0.228 133 G HA3 -0.220 3.740 3.960 0.000 0.000 0.228 133 G C -0.196 174.735 174.900 0.052 0.000 1.000 133 G CA -0.077 45.040 45.100 0.028 0.000 0.693 133 G HN 0.646 nan 8.290 nan 0.000 0.515 134 D N -0.212 120.267 120.400 0.131 0.000 2.424 134 D HA 0.369 5.009 4.640 0.000 0.000 0.244 134 D C 1.367 177.686 176.300 0.031 0.000 1.134 134 D CA -0.051 54.024 54.000 0.125 0.000 0.881 134 D CB 0.705 41.673 40.800 0.280 0.000 1.191 134 D HN 0.323 nan 8.370 nan 0.000 0.445 135 E N 1.844 122.018 120.200 -0.044 0.000 2.171 135 E HA -0.251 4.099 4.350 0.000 0.000 0.197 135 E C 1.530 178.034 176.600 -0.159 0.000 0.997 135 E CA 0.822 57.162 56.400 -0.100 0.000 0.810 135 E CB 0.193 29.841 29.700 -0.086 0.000 0.738 135 E HN 0.431 nan 8.360 nan 0.000 0.467 136 R N -0.792 119.551 120.500 -0.261 0.000 2.313 136 R HA -0.068 4.272 4.340 0.000 0.000 0.199 136 R C 0.105 176.104 176.300 -0.501 0.000 0.958 136 R CA 0.623 56.482 56.100 -0.401 0.000 1.047 136 R CB 0.013 29.981 30.300 -0.553 0.000 0.955 136 R HN 0.254 nan 8.270 nan 0.000 0.481 137 Y N 1.174 121.462 120.300 -0.021 0.000 2.698 137 Y HA 0.241 4.791 4.550 0.000 0.000 0.261 137 Y C 0.998 176.849 175.900 -0.081 0.000 1.104 137 Y CA -0.839 57.239 58.100 -0.035 0.000 1.145 137 Y CB 0.995 39.443 38.460 -0.020 0.000 1.191 137 Y HN 0.101 nan 8.280 nan 0.000 0.564 138 K N -0.913 119.446 120.400 -0.068 0.000 2.361 138 K HA 0.028 4.348 4.320 0.000 0.000 0.196 138 K C -0.125 176.336 176.600 -0.232 0.000 1.039 138 K CA 0.940 57.102 56.287 -0.208 0.000 1.001 138 K CB -0.052 32.234 32.500 -0.356 0.000 0.795 138 K HN 0.391 nan 8.250 nan 0.000 0.495 139 Y N 1.302 121.621 120.300 0.031 0.000 2.720 139 Y HA 0.290 4.841 4.550 0.000 0.000 0.277 139 Y C -0.347 175.579 175.900 0.044 0.000 1.144 139 Y CA -1.050 57.070 58.100 0.034 0.000 1.221 139 Y CB 1.098 39.580 38.460 0.038 0.000 1.163 139 Y HN -0.200 nan 8.280 nan 0.000 0.537 140 V N -0.114 119.879 119.914 0.131 0.000 2.715 140 V HA 0.114 4.235 4.120 0.000 0.000 0.310 140 V C -0.267 175.827 176.094 -0.001 0.000 1.054 140 V CA -1.291 61.046 62.300 0.061 0.000 0.928 140 V CB 1.902 33.685 31.823 -0.067 0.000 1.007 140 V HN 0.065 nan 8.190 nan 0.000 0.437 141 D N 5.264 125.666 120.400 0.003 0.000 2.455 141 D HA 0.029 4.669 4.640 0.000 0.000 0.265 141 D C -1.439 174.815 176.300 -0.076 0.000 1.284 141 D CA -1.121 52.870 54.000 -0.015 0.000 0.944 141 D CB 1.362 42.167 40.800 0.009 0.000 1.121 141 D HN 0.214 nan 8.370 nan 0.000 0.525 142 P HA -0.192 nan 4.420 nan 0.000 0.217 142 P C 0.966 178.198 177.300 -0.113 0.000 1.151 142 P CA 1.042 64.087 63.100 -0.091 0.000 0.849 142 P CB 0.136 31.800 31.700 -0.059 0.000 0.787 143 N N -0.802 117.847 118.700 -0.084 0.000 2.223 143 N HA -0.101 4.640 4.740 0.000 0.000 0.185 143 N C 1.636 177.083 175.510 -0.105 0.000 1.016 143 N CA 0.894 53.895 53.050 -0.081 0.000 0.863 143 N CB -0.575 37.883 38.487 -0.047 0.000 0.983 143 N HN 0.084 nan 8.380 nan 0.000 0.429 144 V N 1.254 121.094 119.914 -0.123 0.000 3.129 144 V HA 0.021 4.141 4.120 0.000 0.000 0.259 144 V C 0.361 176.285 176.094 -0.283 0.000 1.116 144 V CA 0.197 62.420 62.300 -0.127 0.000 1.127 144 V CB -0.145 31.668 31.823 -0.016 0.000 0.742 144 V HN 0.046 nan 8.190 nan 0.000 0.474 145 L N 3.557 124.533 121.223 -0.411 0.000 2.559 145 L HA 0.228 4.569 4.340 0.000 0.000 0.274 145 L C -1.612 174.993 176.870 -0.443 0.000 1.205 145 L CA -1.055 53.467 54.840 -0.530 0.000 0.907 145 L CB -0.137 41.667 42.059 -0.425 0.000 1.153 145 L HN 0.228 nan 8.230 nan 0.000 0.490 146 P HA 0.221 nan 4.420 nan 0.000 0.278 146 P C -0.505 176.292 177.300 -0.838 0.000 1.258 146 P CA -0.441 62.305 63.100 -0.590 0.000 0.811 146 P CB 1.209 32.559 31.700 -0.583 0.000 1.063 147 E N -1.036 118.705 120.200 -0.765 0.000 2.562 147 E HA 0.186 4.536 4.350 0.000 0.000 0.214 147 E C 0.256 176.355 176.600 -0.835 0.000 0.979 147 E CA 0.001 55.960 56.400 -0.736 0.000 1.002 147 E CB 0.869 30.363 29.700 -0.343 0.000 1.048 147 E HN 0.482 nan 8.360 nan 0.000 0.488 148 T N -0.510 113.510 114.554 -0.891 0.000 2.652 148 T HA 0.283 4.634 4.350 0.000 0.000 0.303 148 T C -1.988 172.453 174.700 -0.432 0.000 1.738 148 T CA -0.606 61.175 62.100 -0.531 0.000 0.969 148 T CB 1.683 70.365 68.868 -0.310 0.000 1.778 148 T HN 0.063 nan 8.240 nan 0.000 0.494 149 E N -0.591 119.422 120.200 -0.312 0.000 2.421 149 E HA 0.573 4.923 4.350 0.000 0.000 0.278 149 E C -1.796 174.644 176.600 -0.267 0.000 1.141 149 E CA -0.542 55.704 56.400 -0.257 0.000 0.880 149 E CB 1.677 31.256 29.700 -0.201 0.000 1.381 149 E HN 0.888 nan 8.360 nan 0.000 0.436 150 S N -0.066 115.492 115.700 -0.237 0.000 2.638 150 S HA 0.410 4.880 4.470 0.000 0.000 0.274 150 S C 0.632 175.090 174.600 -0.237 0.000 1.157 150 S CA -0.902 57.147 58.200 -0.251 0.000 0.826 150 S CB 0.925 63.970 63.200 -0.259 0.000 1.139 150 S HN 0.594 nan 8.310 nan 0.000 0.474 151 L N 1.002 122.095 121.223 -0.217 0.000 1.997 151 L HA -0.189 4.151 4.340 0.000 0.000 0.216 151 L C 2.957 179.651 176.870 -0.293 0.000 1.074 151 L CA 2.496 57.246 54.840 -0.150 0.000 0.763 151 L CB -1.232 40.846 42.059 0.031 0.000 0.890 151 L HN 1.039 nan 8.230 nan 0.000 0.434 152 A N -0.139 122.235 122.820 -0.744 0.000 1.894 152 A HA -0.309 4.011 4.320 0.000 0.000 0.220 152 A C 2.023 179.407 177.584 -0.333 0.000 1.237 152 A CA 2.332 53.845 52.037 -0.874 0.000 0.660 152 A CB -0.913 17.508 19.000 -0.965 0.000 0.835 152 A HN 0.394 nan 8.150 nan 0.000 0.461 153 L N -0.778 120.287 121.223 -0.264 0.000 2.005 153 L HA -0.110 4.230 4.340 0.000 0.000 0.207 153 L C 2.669 179.483 176.870 -0.094 0.000 1.072 153 L CA 1.522 56.273 54.840 -0.148 0.000 0.744 153 L CB -1.138 40.835 42.059 -0.143 0.000 0.895 153 L HN 0.208 nan 8.230 nan 0.000 0.433 154 V N 0.015 119.873 119.914 -0.094 0.000 2.317 154 V HA -0.349 3.772 4.120 0.000 0.000 0.251 154 V C 2.404 178.456 176.094 -0.070 0.000 1.065 154 V CA 2.140 64.410 62.300 -0.050 0.000 1.049 154 V CB -0.430 31.374 31.823 -0.031 0.000 0.651 154 V HN 0.365 nan 8.190 nan 0.000 0.450 155 I N -0.380 120.150 120.570 -0.066 0.000 2.286 155 I HA -0.172 3.998 4.170 0.000 0.000 0.245 155 I C 2.218 178.301 176.117 -0.058 0.000 1.104 155 I CA 1.339 62.606 61.300 -0.055 0.000 1.397 155 I CB -0.625 37.383 38.000 0.013 0.000 1.072 155 I HN 0.278 nan 8.210 nan 0.000 0.417 156 D N 1.366 121.739 120.400 -0.045 0.000 2.172 156 D HA -0.217 4.423 4.640 0.000 0.000 0.196 156 D C 2.193 178.475 176.300 -0.029 0.000 0.999 156 D CA 1.494 55.480 54.000 -0.024 0.000 0.856 156 D CB -0.211 40.577 40.800 -0.020 0.000 0.934 156 D HN 0.506 nan 8.370 nan 0.000 0.453 157 R N 0.080 120.544 120.500 -0.060 0.000 2.210 157 R HA 0.199 4.539 4.340 0.000 0.000 0.203 157 R C 2.252 178.410 176.300 -0.237 0.000 1.010 157 R CA 0.270 56.292 56.100 -0.130 0.000 1.008 157 R CB -0.572 29.622 30.300 -0.177 0.000 0.923 157 R HN 0.225 nan 8.270 nan 0.000 0.469 158 L N 0.514 121.626 121.223 -0.186 0.000 2.102 158 L HA 0.105 4.445 4.340 0.000 0.000 0.202 158 L C 1.934 178.769 176.870 -0.059 0.000 1.076 158 L CA 0.995 55.738 54.840 -0.162 0.000 0.761 158 L CB -0.177 41.794 42.059 -0.148 0.000 0.921 158 L HN 0.194 nan 8.230 nan 0.000 0.444 159 L N 0.339 121.509 121.223 -0.087 0.000 2.054 159 L HA -0.242 4.098 4.340 0.000 0.000 0.220 159 L C -0.237 176.669 176.870 0.059 0.000 1.081 159 L CA 1.956 56.763 54.840 -0.055 0.000 0.780 159 L CB -2.135 39.852 42.059 -0.120 0.000 0.893 159 L HN 0.319 nan 8.230 nan 0.000 0.438 160 P HA -0.195 nan 4.420 nan 0.000 0.222 160 P C 1.148 178.495 177.300 0.079 0.000 1.147 160 P CA 1.258 64.391 63.100 0.055 0.000 0.790 160 P CB -0.026 31.710 31.700 0.060 0.000 0.780 161 Y N -1.423 118.856 120.300 -0.034 0.000 2.448 161 Y HA -0.020 4.530 4.550 0.000 0.000 0.289 161 Y C 2.122 177.999 175.900 -0.039 0.000 1.114 161 Y CA 0.683 58.758 58.100 -0.041 0.000 1.235 161 Y CB -0.537 37.879 38.460 -0.073 0.000 1.045 161 Y HN 0.034 nan 8.280 nan 0.000 0.554 162 W N 1.034 122.238 121.300 -0.160 0.000 2.443 162 W HA -0.139 4.521 4.660 0.000 0.000 0.296 162 W C 1.440 177.820 176.519 -0.232 0.000 1.202 162 W CA 1.538 58.732 57.345 -0.251 0.000 1.312 162 W CB -0.240 29.086 29.460 -0.222 0.000 1.120 162 W HN 0.156 nan 8.180 nan 0.000 0.536 163 Q N 0.244 119.914 119.800 -0.217 0.000 2.124 163 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 163 Q C 1.517 177.340 176.000 -0.296 0.000 0.977 163 Q CA 2.073 57.705 55.803 -0.286 0.000 0.850 163 Q CB -0.112 28.580 28.738 -0.075 0.000 0.901 163 Q HN 0.175 nan 8.270 nan 0.000 0.429 164 D N -1.243 119.012 120.400 -0.241 0.000 2.431 164 D HA -0.001 4.639 4.640 0.000 0.000 0.235 164 D C 1.831 177.979 176.300 -0.254 0.000 0.980 164 D CA 0.506 54.385 54.000 -0.202 0.000 0.912 164 D CB 0.311 41.043 40.800 -0.113 0.000 1.056 164 D HN -0.010 nan 8.370 nan 0.000 0.494 165 V N 0.909 120.599 119.914 -0.372 0.000 2.341 165 V HA 0.021 4.141 4.120 0.000 0.000 0.240 165 V C 2.333 178.149 176.094 -0.464 0.000 1.035 165 V CA 0.715 62.749 62.300 -0.444 0.000 1.033 165 V CB -0.212 31.163 31.823 -0.747 0.000 0.678 165 V HN 0.091 nan 8.190 nan 0.000 0.464 166 I N 0.805 120.930 120.570 -0.742 0.000 2.676 166 I HA -0.102 4.069 4.170 0.000 0.000 0.259 166 I C 2.468 178.228 176.117 -0.595 0.000 1.194 166 I CA 1.158 61.962 61.300 -0.826 0.000 1.473 166 I CB -0.383 37.141 38.000 -0.793 0.000 1.096 166 I HN 0.290 nan 8.210 nan 0.000 0.443 167 A N 0.772 123.205 122.820 -0.646 0.000 2.021 167 A HA -0.154 4.166 4.320 0.000 0.000 0.216 167 A C 2.310 179.691 177.584 -0.338 0.000 1.163 167 A CA 1.072 52.743 52.037 -0.609 0.000 0.676 167 A CB -0.249 18.327 19.000 -0.707 0.000 0.818 167 A HN 0.279 nan 8.150 nan 0.000 0.453 168 K N 0.272 120.521 120.400 -0.252 0.000 2.009 168 K HA -0.209 4.111 4.320 0.000 0.000 0.210 168 K C 1.367 177.904 176.600 -0.106 0.000 1.049 168 K CA 1.947 58.145 56.287 -0.148 0.000 0.929 168 K CB -0.218 32.218 32.500 -0.106 0.000 0.714 168 K HN 0.327 nan 8.250 nan 0.000 0.440 169 D N 0.573 120.925 120.400 -0.081 0.000 2.116 169 D HA -0.187 4.454 4.640 0.000 0.000 0.193 169 D C 1.900 178.176 176.300 -0.041 0.000 0.998 169 D CA 0.920 54.908 54.000 -0.020 0.000 0.836 169 D CB -0.218 40.624 40.800 0.071 0.000 0.951 169 D HN 0.122 nan 8.370 nan 0.000 0.449 170 L N 0.345 121.508 121.223 -0.098 0.000 1.989 170 L HA -0.123 4.217 4.340 0.000 0.000 0.211 170 L C 2.477 179.306 176.870 -0.068 0.000 1.071 170 L CA 1.265 56.055 54.840 -0.084 0.000 0.749 170 L CB -1.214 40.751 42.059 -0.157 0.000 0.890 170 L HN 0.125 nan 8.230 nan 0.000 0.431 171 L N -1.401 119.762 121.223 -0.100 0.000 2.465 171 L HA -0.071 4.270 4.340 0.000 0.000 0.224 171 L C 2.035 178.878 176.870 -0.044 0.000 1.145 171 L CA 0.272 55.070 54.840 -0.071 0.000 0.834 171 L CB -0.341 41.663 42.059 -0.092 0.000 0.944 171 L HN 0.105 nan 8.230 nan 0.000 0.451 172 S N -0.469 115.207 115.700 -0.040 0.000 2.603 172 S HA 0.173 4.644 4.470 0.000 0.000 0.220 172 S C 1.622 176.221 174.600 -0.002 0.000 0.967 172 S CA 0.695 58.883 58.200 -0.019 0.000 0.920 172 S CB 0.252 63.443 63.200 -0.016 0.000 0.773 172 S HN 0.671 nan 8.310 nan 0.000 0.529 173 G N 1.578 110.377 108.800 -0.001 0.000 2.299 173 G HA2 -0.274 3.686 3.960 0.000 0.000 0.237 173 G HA3 -0.274 3.686 3.960 0.000 0.000 0.237 173 G C 0.141 175.058 174.900 0.029 0.000 1.027 173 G CA -0.051 45.058 45.100 0.016 0.000 0.619 173 G HN 0.483 nan 8.290 nan 0.000 0.513 174 K N 0.878 121.295 120.400 0.029 0.000 2.455 174 K HA 0.375 4.695 4.320 0.000 0.000 0.269 174 K C -0.040 176.590 176.600 0.050 0.000 0.972 174 K CA 0.971 57.285 56.287 0.044 0.000 0.938 174 K CB 0.202 32.729 32.500 0.045 0.000 0.931 174 K HN 0.126 nan 8.250 nan 0.000 0.507 175 T N 1.784 116.375 114.554 0.061 0.000 2.770 175 T HA 0.253 4.603 4.350 0.000 0.000 0.297 175 T C -0.509 174.232 174.700 0.069 0.000 0.997 175 T CA -0.660 61.480 62.100 0.065 0.000 0.949 175 T CB 0.716 69.629 68.868 0.073 0.000 0.941 175 T HN 0.150 nan 8.240 nan 0.000 0.457 176 V N 5.317 125.282 119.914 0.085 0.000 2.481 176 V HA 0.483 4.603 4.120 0.000 0.000 0.286 176 V C 0.138 176.299 176.094 0.112 0.000 1.042 176 V CA -0.807 61.570 62.300 0.129 0.000 0.928 176 V CB 1.549 33.471 31.823 0.164 0.000 0.986 176 V HN 0.841 nan 8.190 nan 0.000 0.462 177 M N 6.240 125.911 119.600 0.119 0.000 2.268 177 M HA 0.653 5.133 4.480 0.000 0.000 0.344 177 M C -1.433 174.953 176.300 0.143 0.000 1.106 177 M CA -0.262 55.088 55.300 0.083 0.000 1.010 177 M CB 1.177 33.794 32.600 0.029 0.000 1.649 177 M HN 0.537 nan 8.290 nan 0.000 0.443 178 I N 4.136 124.768 120.570 0.103 0.000 2.498 178 I HA 0.649 4.819 4.170 0.000 0.000 0.290 178 I C -0.734 175.411 176.117 0.047 0.000 1.032 178 I CA -0.813 60.555 61.300 0.113 0.000 1.073 178 I CB 2.159 40.207 38.000 0.081 0.000 1.251 178 I HN 0.807 nan 8.210 nan 0.000 0.426 179 A N 4.892 127.732 122.820 0.033 0.000 2.410 179 A HA 0.912 5.232 4.320 0.000 0.000 0.289 179 A C -0.422 177.126 177.584 -0.059 0.000 1.200 179 A CA -0.164 51.864 52.037 -0.014 0.000 0.751 179 A CB 1.023 20.014 19.000 -0.015 0.000 1.161 179 A HN 0.880 nan 8.150 nan 0.000 0.459 180 A N 2.176 124.934 122.820 -0.104 0.000 4.069 180 A HA 0.921 5.241 4.320 0.000 0.000 0.188 180 A C -0.322 177.050 177.584 -0.354 0.000 0.718 180 A CA -0.457 51.458 52.037 -0.205 0.000 0.753 180 A CB 0.639 19.618 19.000 -0.034 0.000 1.566 180 A HN 0.793 nan 8.150 nan 0.000 0.836 181 H N -1.617 117.480 119.070 0.045 0.000 2.754 181 H HA 0.437 4.993 4.556 0.000 0.000 0.352 181 H C 1.459 176.768 175.328 -0.030 0.000 1.213 181 H CA -0.118 55.935 56.048 0.009 0.000 1.244 181 H CB 1.156 30.973 29.762 0.091 0.000 1.843 181 H HN 0.774 nan 8.280 nan 0.000 0.587 182 G N 0.516 109.367 108.800 0.086 0.000 2.545 182 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 182 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 182 G C 1.260 176.204 174.900 0.072 0.000 1.218 182 G CA 0.741 45.874 45.100 0.054 0.000 0.787 182 G HN 0.521 nan 8.290 nan 0.000 0.571 183 N N 0.916 119.670 118.700 0.090 0.000 2.142 183 N HA -0.122 4.618 4.740 0.000 0.000 0.186 183 N C 2.698 178.235 175.510 0.046 0.000 1.023 183 N CA 1.715 54.801 53.050 0.061 0.000 0.852 183 N CB -0.447 38.062 38.487 0.037 0.000 0.998 183 N HN 0.458 nan 8.380 nan 0.000 0.424 184 S N 0.693 116.430 115.700 0.062 0.000 2.423 184 S HA 0.021 4.491 4.470 0.000 0.000 0.231 184 S C 2.102 176.692 174.600 -0.018 0.000 1.014 184 S CA 0.539 58.753 58.200 0.023 0.000 0.965 184 S CB -0.469 62.761 63.200 0.049 0.000 0.785 184 S HN 0.214 nan 8.310 nan 0.000 0.495 185 L N 0.419 121.642 121.223 -0.000 0.000 2.209 185 L HA 0.151 4.491 4.340 0.000 0.000 0.207 185 L C 3.084 179.936 176.870 -0.029 0.000 1.094 185 L CA 0.653 55.473 54.840 -0.034 0.000 0.790 185 L CB -0.356 41.698 42.059 -0.008 0.000 0.932 185 L HN 0.244 nan 8.230 nan 0.000 0.447 186 R N 0.203 120.710 120.500 0.010 0.000 2.081 186 R HA -0.095 4.245 4.340 0.000 0.000 0.235 186 R C 2.357 178.658 176.300 0.002 0.000 1.131 186 R CA 1.325 57.441 56.100 0.025 0.000 0.960 186 R CB -0.665 29.664 30.300 0.049 0.000 0.856 186 R HN 0.395 nan 8.270 nan 0.000 0.436 187 G N 1.576 110.374 108.800 -0.003 0.000 2.440 187 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 187 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 187 G C 1.348 176.192 174.900 -0.092 0.000 1.154 187 G CA 0.456 45.549 45.100 -0.012 0.000 0.767 187 G HN 0.190 nan 8.290 nan 0.000 0.552 188 L N 1.003 122.120 121.223 -0.177 0.000 2.056 188 L HA 0.031 4.371 4.340 0.000 0.000 0.207 188 L C 2.835 179.496 176.870 -0.349 0.000 1.078 188 L CA 1.455 56.082 54.840 -0.355 0.000 0.749 188 L CB -0.595 41.204 42.059 -0.434 0.000 0.901 188 L HN 0.082 nan 8.230 nan 0.000 0.433 189 V N -0.023 119.753 119.914 -0.231 0.000 2.515 189 V HA -0.262 3.858 4.120 0.000 0.000 0.250 189 V C 2.626 178.674 176.094 -0.076 0.000 1.058 189 V CA 1.926 64.130 62.300 -0.160 0.000 1.064 189 V CB -0.902 30.944 31.823 0.039 0.000 0.675 189 V HN 0.537 nan 8.190 nan 0.000 0.461 190 K N 0.074 120.444 120.400 -0.051 0.000 2.025 190 K HA -0.261 4.059 4.320 0.000 0.000 0.207 190 K C 2.293 178.864 176.600 -0.049 0.000 1.049 190 K CA 1.927 58.195 56.287 -0.032 0.000 0.933 190 K CB -0.293 32.201 32.500 -0.009 0.000 0.714 190 K HN 0.596 nan 8.250 nan 0.000 0.438 191 H N 0.579 119.559 119.070 -0.150 0.000 2.319 191 H HA -0.103 4.453 4.556 0.000 0.000 0.299 191 H C 1.899 177.135 175.328 -0.153 0.000 1.092 191 H CA 2.163 58.118 56.048 -0.156 0.000 1.302 191 H CB -0.170 29.440 29.762 -0.254 0.000 1.373 191 H HN 0.148 nan 8.280 nan 0.000 0.497 192 L N -0.038 121.070 121.223 -0.191 0.000 1.994 192 L HA -0.148 4.192 4.340 0.000 0.000 0.208 192 L C 2.262 179.080 176.870 -0.087 0.000 1.071 192 L CA 1.933 56.654 54.840 -0.199 0.000 0.745 192 L CB -0.297 41.542 42.059 -0.366 0.000 0.892 192 L HN 0.418 nan 8.230 nan 0.000 0.431 193 E N -0.948 119.235 120.200 -0.027 0.000 2.481 193 E HA 0.014 4.365 4.350 0.000 0.000 0.195 193 E C 1.329 177.915 176.600 -0.025 0.000 1.047 193 E CA 0.501 56.914 56.400 0.022 0.000 0.867 193 E CB 0.295 30.043 29.700 0.080 0.000 0.858 193 E HN 0.592 nan 8.360 nan 0.000 0.513 194 G N 1.725 110.482 108.800 -0.070 0.000 2.176 194 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 194 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 194 G C 0.430 175.288 174.900 -0.069 0.000 0.979 194 G CA 0.124 45.176 45.100 -0.080 0.000 0.641 194 G HN 0.245 nan 8.290 nan 0.000 0.530 195 I N 2.044 122.578 120.570 -0.059 0.000 3.017 195 I HA 0.161 4.331 4.170 0.000 0.000 0.310 195 I C 1.549 177.599 176.117 -0.110 0.000 1.220 195 I CA 0.745 62.004 61.300 -0.068 0.000 1.450 195 I CB 0.227 38.193 38.000 -0.056 0.000 1.317 195 I HN 0.457 nan 8.210 nan 0.000 0.570 196 S N 3.402 119.033 115.700 -0.115 0.000 2.617 196 S HA 0.082 4.552 4.470 0.000 0.000 0.259 196 S C 0.749 175.186 174.600 -0.272 0.000 1.301 196 S CA -0.365 57.741 58.200 -0.158 0.000 0.984 196 S CB 1.177 64.308 63.200 -0.114 0.000 0.954 196 S HN 0.625 nan 8.310 nan 0.000 0.572 197 D N 1.378 121.556 120.400 -0.370 0.000 2.097 197 D HA 0.003 4.643 4.640 0.000 0.000 0.195 197 D C 2.222 178.284 176.300 -0.398 0.000 0.989 197 D CA 1.902 55.490 54.000 -0.687 0.000 0.827 197 D CB -1.035 39.444 40.800 -0.536 0.000 0.966 197 D HN 0.676 nan 8.370 nan 0.000 0.456 198 A N 1.016 123.714 122.820 -0.204 0.000 1.933 198 A HA -0.185 4.135 4.320 0.000 0.000 0.218 198 A C 1.669 179.202 177.584 -0.084 0.000 1.175 198 A CA 1.781 53.757 52.037 -0.102 0.000 0.628 198 A CB -0.357 18.604 19.000 -0.066 0.000 0.814 198 A HN 0.051 nan 8.150 nan 0.000 0.444 199 D N -0.537 119.801 120.400 -0.103 0.000 2.162 199 D HA -0.068 4.572 4.640 0.000 0.000 0.203 199 D C 1.623 177.890 176.300 -0.055 0.000 0.967 199 D CA 0.731 54.691 54.000 -0.067 0.000 0.840 199 D CB -0.479 40.285 40.800 -0.060 0.000 0.972 199 D HN 0.359 nan 8.370 nan 0.000 0.482 200 I N 1.385 121.902 120.570 -0.089 0.000 2.502 200 I HA -0.249 3.921 4.170 0.000 0.000 0.258 200 I C 1.932 178.056 176.117 0.011 0.000 1.172 200 I CA 0.516 61.792 61.300 -0.039 0.000 1.430 200 I CB -0.341 37.627 38.000 -0.053 0.000 1.086 200 I HN -0.065 nan 8.210 nan 0.000 0.440 201 A N 0.194 123.021 122.820 0.011 0.000 1.978 201 A HA -0.233 4.087 4.320 0.000 0.000 0.220 201 A C 2.205 179.809 177.584 0.033 0.000 1.170 201 A CA 1.836 53.895 52.037 0.036 0.000 0.636 201 A CB -0.577 18.443 19.000 0.033 0.000 0.810 201 A HN 0.571 nan 8.150 nan 0.000 0.448 202 K N -1.087 119.326 120.400 0.021 0.000 2.459 202 K HA 0.197 4.517 4.320 0.000 0.000 0.193 202 K C 0.008 176.625 176.600 0.028 0.000 1.030 202 K CA -0.139 56.162 56.287 0.022 0.000 1.026 202 K CB -0.196 32.312 32.500 0.012 0.000 0.809 202 K HN 0.392 nan 8.250 nan 0.000 0.504 203 L N 2.088 123.332 121.223 0.035 0.000 2.290 203 L HA 0.201 4.541 4.340 0.000 0.000 0.284 203 L C -0.804 176.099 176.870 0.055 0.000 1.078 203 L CA -0.173 54.696 54.840 0.049 0.000 0.815 203 L CB 0.592 42.684 42.059 0.056 0.000 1.162 203 L HN -0.041 nan 8.230 nan 0.000 0.435 204 N N 4.743 123.476 118.700 0.054 0.000 2.342 204 N HA 0.479 5.219 4.740 0.000 0.000 0.293 204 N C -1.362 174.192 175.510 0.074 0.000 1.026 204 N CA -0.458 52.622 53.050 0.049 0.000 0.857 204 N CB 1.283 39.783 38.487 0.022 0.000 1.256 204 N HN 0.564 nan 8.380 nan 0.000 0.484 205 I N 4.663 125.285 120.570 0.087 0.000 2.371 205 I HA 0.314 4.484 4.170 0.000 0.000 0.282 205 I C -1.971 174.199 176.117 0.087 0.000 1.031 205 I CA -1.965 59.421 61.300 0.144 0.000 1.180 205 I CB 1.486 39.570 38.000 0.140 0.000 1.336 205 I HN 0.378 nan 8.210 nan 0.000 0.467 206 P HA -0.012 nan 4.420 nan 0.000 0.264 206 P C 0.111 177.434 177.300 0.039 0.000 1.193 206 P CA 0.058 63.154 63.100 -0.008 0.000 0.763 206 P CB 0.493 32.115 31.700 -0.131 0.000 0.810 207 T N 0.219 114.783 114.554 0.017 0.000 2.870 207 T HA 0.378 4.729 4.350 0.000 0.000 0.300 207 T C 1.301 176.019 174.700 0.031 0.000 0.989 207 T CA 0.609 62.719 62.100 0.016 0.000 1.139 207 T CB -0.354 68.516 68.868 0.004 0.000 0.920 207 T HN 0.811 nan 8.240 nan 0.000 0.537 208 G N 3.119 111.942 108.800 0.039 0.000 2.179 208 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 208 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 208 G C -0.028 174.903 174.900 0.052 0.000 0.977 208 G CA 0.194 45.319 45.100 0.043 0.000 0.641 208 G HN 0.898 nan 8.290 nan 0.000 0.533 209 I N 2.068 122.687 120.570 0.082 0.000 2.355 209 I HA 0.433 4.603 4.170 0.000 0.000 0.288 209 I C -2.177 174.029 176.117 0.149 0.000 0.999 209 I CA -2.480 58.893 61.300 0.122 0.000 1.163 209 I CB 2.066 40.162 38.000 0.159 0.000 1.316 209 I HN -0.181 nan 8.210 nan 0.000 0.454 210 P HA 0.211 nan 4.420 nan 0.000 0.271 210 P C -0.989 176.235 177.300 -0.128 0.000 1.216 210 P CA -0.273 62.813 63.100 -0.023 0.000 0.776 210 P CB 0.718 32.392 31.700 -0.042 0.000 0.881 211 L N 3.429 124.497 121.223 -0.259 0.000 2.349 211 L HA 0.412 4.752 4.340 0.000 0.000 0.278 211 L C -1.099 175.519 176.870 -0.420 0.000 0.996 211 L CA -1.007 53.489 54.840 -0.574 0.000 0.825 211 L CB 1.714 43.329 42.059 -0.740 0.000 1.243 211 L HN 0.040 nan 8.230 nan 0.000 0.412 212 V N 5.209 124.726 119.914 -0.663 0.000 2.370 212 V HA 0.349 4.469 4.120 0.000 0.000 0.279 212 V C -0.443 175.306 176.094 -0.576 0.000 1.029 212 V CA -0.255 61.670 62.300 -0.625 0.000 0.870 212 V CB 1.207 32.454 31.823 -0.960 0.000 0.984 212 V HN 0.426 nan 8.190 nan 0.000 0.451 213 F N 2.681 122.489 119.950 -0.237 0.000 2.427 213 F HA 0.469 4.996 4.527 0.000 0.000 0.346 213 F C 0.696 176.495 175.800 -0.002 0.000 1.120 213 F CA -0.546 57.403 58.000 -0.085 0.000 1.033 213 F CB 1.405 40.371 39.000 -0.057 0.000 1.126 213 F HN 0.447 nan 8.300 nan 0.000 0.462 214 E N 4.866 125.203 120.200 0.228 0.000 2.134 214 E HA 0.526 4.877 4.350 0.000 0.000 0.278 214 E C -0.914 175.791 176.600 0.175 0.000 0.959 214 E CA -0.472 56.041 56.400 0.190 0.000 0.783 214 E CB 1.571 31.387 29.700 0.193 0.000 1.095 214 E HN 0.493 nan 8.360 nan 0.000 0.399 215 L N 1.965 123.277 121.223 0.147 0.000 2.303 215 L HA 0.452 4.792 4.340 0.000 0.000 0.266 215 L C 0.066 176.988 176.870 0.087 0.000 1.011 215 L CA -1.133 53.785 54.840 0.129 0.000 0.818 215 L CB 1.170 43.313 42.059 0.139 0.000 1.326 215 L HN 0.525 nan 8.230 nan 0.000 0.435 216 D N -1.250 119.194 120.400 0.072 0.000 2.529 216 D HA 0.086 4.726 4.640 0.000 0.000 0.273 216 D C 0.773 177.094 176.300 0.035 0.000 1.197 216 D CA -0.617 53.412 54.000 0.048 0.000 1.070 216 D CB 0.362 41.186 40.800 0.040 0.000 1.134 216 D HN 0.642 nan 8.370 nan 0.000 0.590 217 E N 0.020 120.232 120.200 0.021 0.000 2.160 217 E HA -0.253 4.098 4.350 0.000 0.000 0.195 217 E C 0.273 176.874 176.600 0.002 0.000 0.991 217 E CA 0.971 57.374 56.400 0.005 0.000 0.810 217 E CB -0.515 29.186 29.700 0.002 0.000 0.742 217 E HN 0.385 nan 8.360 nan 0.000 0.466 218 N N 0.873 119.582 118.700 0.016 0.000 2.362 218 N HA 0.038 4.778 4.740 0.000 0.000 0.204 218 N C 0.038 175.575 175.510 0.045 0.000 1.166 218 N CA 0.027 53.090 53.050 0.021 0.000 0.831 218 N CB 0.130 38.630 38.487 0.021 0.000 1.008 218 N HN 0.057 nan 8.380 nan 0.000 0.472 219 L N -0.226 121.028 121.223 0.051 0.000 3.634 219 L HA -0.253 4.087 4.340 0.000 0.000 0.423 219 L C 0.275 177.237 176.870 0.153 0.000 1.253 219 L CA 1.181 56.086 54.840 0.108 0.000 0.885 219 L CB -1.523 40.597 42.059 0.103 0.000 1.789 219 L HN 0.246 nan 8.230 nan 0.000 0.904 220 K N -0.056 120.405 120.400 0.102 0.000 2.371 220 K HA 0.592 4.912 4.320 0.000 0.000 0.251 220 K C -2.472 174.188 176.600 0.101 0.000 0.934 220 K CA -2.132 54.207 56.287 0.087 0.000 0.798 220 K CB 2.238 34.768 32.500 0.049 0.000 1.204 220 K HN -0.267 nan 8.250 nan 0.000 0.427 221 P HA -0.098 nan 4.420 nan 0.000 0.265 221 P C -0.357 177.002 177.300 0.098 0.000 1.167 221 P CA 0.445 63.635 63.100 0.149 0.000 0.760 221 P CB 0.587 32.383 31.700 0.160 0.000 0.783 222 S N 1.735 117.493 115.700 0.097 0.000 2.427 222 S HA 0.012 4.483 4.470 0.000 0.000 0.224 222 S C 0.621 175.250 174.600 0.048 0.000 1.047 222 S CA 0.815 59.055 58.200 0.066 0.000 0.953 222 S CB -0.179 63.062 63.200 0.068 0.000 0.824 222 S HN 0.556 nan 8.310 nan 0.000 0.502 223 K N 0.937 121.371 120.400 0.056 0.000 2.439 223 K HA 0.558 4.878 4.320 0.000 0.000 0.260 223 K C -3.401 173.223 176.600 0.041 0.000 1.032 223 K CA -2.240 54.065 56.287 0.030 0.000 0.882 223 K CB 0.514 33.016 32.500 0.003 0.000 1.420 223 K HN -0.154 nan 8.250 nan 0.000 0.455 224 P HA -0.003 nan 4.420 nan 0.000 0.275 224 P C -0.400 176.889 177.300 -0.018 0.000 1.227 224 P CA -0.295 62.804 63.100 -0.000 0.000 0.781 224 P CB 1.029 32.727 31.700 -0.004 0.000 0.906 225 S N 2.509 118.102 115.700 -0.178 0.000 2.563 225 S HA 0.056 4.526 4.470 0.000 0.000 0.294 225 S C -0.218 174.279 174.600 -0.172 0.000 1.279 225 S CA -0.138 57.800 58.200 -0.436 0.000 1.069 225 S CB -0.825 61.698 63.200 -1.128 0.000 0.828 225 S HN 0.446 nan 8.310 nan 0.000 0.497 226 Y N 0.410 120.508 120.300 -0.337 0.000 2.331 226 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 226 Y C -0.764 175.017 175.900 -0.199 0.000 0.960 226 Y CA -2.274 55.720 58.100 -0.177 0.000 1.130 226 Y CB -0.046 38.354 38.460 -0.100 0.000 1.164 226 Y HN 0.587 nan 8.280 nan 0.000 0.458 227 Y N 2.972 123.239 120.300 -0.055 0.000 2.379 227 Y HA 0.181 4.731 4.550 0.000 0.000 0.337 227 Y C 1.214 177.102 175.900 -0.020 0.000 1.238 227 Y CA -0.188 57.862 58.100 -0.083 0.000 1.405 227 Y CB 1.059 39.490 38.460 -0.049 0.000 1.310 227 Y HN 0.740 nan 8.280 nan 0.000 0.569 228 L N 1.487 122.767 121.223 0.096 0.000 2.599 228 L HA 0.046 4.386 4.340 0.000 0.000 0.230 228 L C -0.093 176.831 176.870 0.091 0.000 1.141 228 L CA 0.769 55.656 54.840 0.079 0.000 0.877 228 L CB -0.012 42.056 42.059 0.015 0.000 1.009 228 L HN 0.581 nan 8.230 nan 0.000 0.447 229 D N -1.267 119.200 120.400 0.112 0.000 2.337 229 D HA 0.187 4.828 4.640 0.000 0.000 0.238 229 D C -1.978 174.356 176.300 0.056 0.000 1.331 229 D CA -1.420 52.620 54.000 0.068 0.000 0.967 229 D CB 1.615 42.441 40.800 0.044 0.000 1.382 229 D HN -0.245 nan 8.370 nan 0.000 0.549 230 P HA -0.169 nan 4.420 nan 0.000 0.210 230 P C 1.291 178.573 177.300 -0.030 0.000 1.185 230 P CA 1.436 64.553 63.100 0.029 0.000 0.924 230 P CB 0.185 31.907 31.700 0.036 0.000 0.786 231 E N -0.137 120.051 120.200 -0.021 0.000 2.209 231 E HA -0.182 4.168 4.350 0.000 0.000 0.196 231 E C 1.867 178.436 176.600 -0.051 0.000 0.993 231 E CA 1.533 57.913 56.400 -0.033 0.000 0.819 231 E CB -0.912 28.777 29.700 -0.017 0.000 0.745 231 E HN 0.179 nan 8.360 nan 0.000 0.477 232 A N 1.863 124.651 122.820 -0.053 0.000 1.898 232 A HA 0.192 4.512 4.320 0.000 0.000 0.214 232 A C 2.479 179.985 177.584 -0.131 0.000 1.183 232 A CA 1.406 53.404 52.037 -0.065 0.000 0.622 232 A CB -0.494 18.483 19.000 -0.037 0.000 0.824 232 A HN 0.367 nan 8.150 nan 0.000 0.444 233 A N -0.464 122.224 122.820 -0.220 0.000 1.968 233 A HA 0.322 4.643 4.320 0.000 0.000 0.217 233 A C 2.171 179.540 177.584 -0.358 0.000 1.169 233 A CA 1.617 53.368 52.037 -0.477 0.000 0.638 233 A CB -0.563 17.834 19.000 -1.005 0.000 0.812 233 A HN 1.008 nan 8.150 nan 0.000 0.446 234 A N -1.565 121.128 122.820 -0.212 0.000 2.275 234 A HA 0.678 4.999 4.320 0.000 0.000 0.212 234 A C 1.033 178.564 177.584 -0.088 0.000 1.201 234 A CA 0.852 52.810 52.037 -0.132 0.000 0.843 234 A CB -0.435 18.514 19.000 -0.085 0.000 0.873 234 A HN 0.941 nan 8.150 nan 0.000 0.492 235 A N 0.000 122.767 122.820 -0.088 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.002 52.037 -0.057 0.000 0.836 235 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486