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 3ccj_1_E DATA FIRST_RESID 1 DATA SEQUENCE PRVELEIPED VDAEQDHLDI TVEGDNGSVT RRLWYPDIDV SVDGDTVVIE DATA SEQUENCE SDEDNAKTMS TIGTFQSHIE NMFHGVTEGW EYGMEVFYSH FPMQVNVEGD DATA SEQUENCE EVVIENFLGE KAPRRTTIHG DTDVEIDGEE LTVSGPDIEA VGQTAADIEQ DATA SEQUENCE LTRINDKDVR VFQDGVYITR KP 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 R N 1.054 121.566 120.500 0.019 0.000 2.536 2 R HA 0.639 4.979 4.340 -0.000 0.000 0.269 2 R C -1.712 174.605 176.300 0.030 0.000 1.113 2 R CA -0.693 55.425 56.100 0.030 0.000 0.948 2 R CB 1.721 32.041 30.300 0.032 0.000 1.237 2 R HN 0.383 nan 8.270 nan 0.000 0.441 3 V N -0.163 119.774 119.914 0.038 0.000 2.864 3 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 3 V C -0.816 175.311 176.094 0.054 0.000 1.073 3 V CA -0.671 61.654 62.300 0.041 0.000 0.956 3 V CB 2.097 33.942 31.823 0.037 0.000 1.023 3 V HN 0.892 nan 8.190 nan 0.000 0.435 4 E N 3.275 123.510 120.200 0.058 0.000 2.288 4 E HA 0.690 5.040 4.350 -0.000 0.000 0.268 4 E C -1.517 175.139 176.600 0.093 0.000 0.885 4 E CA -0.814 55.628 56.400 0.071 0.000 0.767 4 E CB 2.896 32.630 29.700 0.058 0.000 1.220 4 E HN 0.691 nan 8.360 nan 0.000 0.427 5 L N 2.164 123.462 121.223 0.126 0.000 2.372 5 L HA 0.318 4.658 4.340 -0.000 0.000 0.273 5 L C -0.360 176.620 176.870 0.183 0.000 0.989 5 L CA -0.502 54.456 54.840 0.198 0.000 0.841 5 L CB 1.645 43.876 42.059 0.287 0.000 1.225 5 L HN 0.559 nan 8.230 nan 0.000 0.414 6 E N 5.172 125.444 120.200 0.119 0.000 2.104 6 E HA 0.186 4.536 4.350 -0.000 0.000 0.278 6 E C -0.040 176.527 176.600 -0.054 0.000 1.127 6 E CA -0.583 55.838 56.400 0.034 0.000 0.897 6 E CB 0.682 30.393 29.700 0.018 0.000 1.043 6 E HN 0.530 nan 8.360 nan 0.000 0.410 7 I N 2.569 123.033 120.570 -0.176 0.000 2.648 7 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 7 I C -2.196 173.682 176.117 -0.398 0.000 1.153 7 I CA -1.927 59.030 61.300 -0.572 0.000 1.426 7 I CB 0.293 37.962 38.000 -0.553 0.000 1.381 7 I HN 0.320 nan 8.210 nan 0.000 0.571 8 P HA -0.002 nan 4.420 nan 0.000 0.268 8 P C 0.378 177.561 177.300 -0.195 0.000 1.208 8 P CA -0.197 62.754 63.100 -0.248 0.000 0.777 8 P CB 0.493 32.058 31.700 -0.225 0.000 0.875 9 E N 0.629 120.754 120.200 -0.125 0.000 2.267 9 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 9 E C 1.020 177.566 176.600 -0.089 0.000 0.998 9 E CA 1.121 57.465 56.400 -0.094 0.000 0.830 9 E CB -0.388 29.271 29.700 -0.068 0.000 0.751 9 E HN 0.388 nan 8.360 nan 0.000 0.491 10 D N 1.255 121.597 120.400 -0.097 0.000 2.137 10 D HA -0.037 4.603 4.640 -0.000 0.000 0.202 10 D C 0.571 176.822 176.300 -0.083 0.000 0.970 10 D CA 0.321 54.273 54.000 -0.080 0.000 0.837 10 D CB 0.255 41.008 40.800 -0.078 0.000 0.981 10 D HN -0.015 nan 8.370 nan 0.000 0.475 11 V N 1.633 121.473 119.914 -0.124 0.000 2.843 11 V HA 0.076 4.196 4.120 -0.000 0.000 0.305 11 V C -0.057 175.974 176.094 -0.104 0.000 1.065 11 V CA 0.298 62.522 62.300 -0.128 0.000 1.116 11 V CB 1.200 32.860 31.823 -0.271 0.000 0.968 11 V HN 0.063 nan 8.190 nan 0.000 0.487 12 D N 2.411 122.782 120.400 -0.048 0.000 2.421 12 D HA 0.569 5.209 4.640 -0.000 0.000 0.254 12 D C -0.120 176.187 176.300 0.013 0.000 1.238 12 D CA -0.031 53.954 54.000 -0.025 0.000 0.919 12 D CB 1.746 42.537 40.800 -0.014 0.000 1.152 12 D HN 0.748 nan 8.370 nan 0.000 0.552 13 A N 2.534 125.366 122.820 0.020 0.000 2.302 13 A HA 0.649 4.969 4.320 -0.000 0.000 0.285 13 A C 0.072 177.679 177.584 0.038 0.000 1.105 13 A CA -0.258 51.820 52.037 0.069 0.000 0.816 13 A CB 0.960 20.024 19.000 0.107 0.000 1.067 13 A HN 0.527 nan 8.150 nan 0.000 0.489 14 E N 0.451 120.672 120.200 0.036 0.000 2.381 14 E HA 0.370 4.720 4.350 -0.000 0.000 0.286 14 E C -1.484 175.115 176.600 -0.002 0.000 0.960 14 E CA -0.417 55.989 56.400 0.010 0.000 0.793 14 E CB 1.289 30.988 29.700 -0.001 0.000 1.225 14 E HN 0.738 nan 8.360 nan 0.000 0.420 15 Q N 2.708 122.498 119.800 -0.016 0.000 2.394 15 Q HA 0.433 4.773 4.340 -0.000 0.000 0.273 15 Q C -1.871 174.085 176.000 -0.073 0.000 1.089 15 Q CA -0.707 55.076 55.803 -0.033 0.000 0.812 15 Q CB 1.899 30.629 28.738 -0.013 0.000 1.353 15 Q HN 0.534 nan 8.270 nan 0.000 0.438 16 D N 1.916 122.246 120.400 -0.117 0.000 2.375 16 D HA 0.278 4.918 4.640 -0.000 0.000 0.241 16 D C -0.479 175.663 176.300 -0.263 0.000 1.361 16 D CA -0.044 53.793 54.000 -0.271 0.000 0.995 16 D CB 0.394 40.999 40.800 -0.325 0.000 1.312 16 D HN 0.750 nan 8.370 nan 0.000 0.576 17 H N 1.789 120.829 119.070 -0.051 0.000 1.478 17 H HA -0.251 4.305 4.556 -0.000 0.000 0.090 17 H C 0.743 176.021 175.328 -0.084 0.000 0.622 17 H CA 1.541 57.544 56.048 -0.076 0.000 1.898 17 H CB -1.453 28.246 29.762 -0.104 0.000 2.253 17 H HN 0.389 nan 8.280 nan 0.000 0.961 18 L N 1.035 122.284 121.223 0.043 0.000 2.575 18 L HA 0.186 4.526 4.340 -0.000 0.000 0.228 18 L C 0.314 177.161 176.870 -0.037 0.000 1.075 18 L CA 0.147 54.966 54.840 -0.035 0.000 0.867 18 L CB 0.174 42.144 42.059 -0.149 0.000 1.097 18 L HN 0.253 nan 8.230 nan 0.000 0.485 19 D N 1.712 122.089 120.400 -0.037 0.000 2.350 19 D HA 0.321 4.961 4.640 -0.000 0.000 0.249 19 D C -0.265 176.005 176.300 -0.051 0.000 1.119 19 D CA 0.422 54.394 54.000 -0.047 0.000 0.886 19 D CB 2.404 43.176 40.800 -0.047 0.000 1.195 19 D HN 0.053 nan 8.370 nan 0.000 0.437 20 I N 1.607 122.148 120.570 -0.049 0.000 2.447 20 I HA 0.096 4.266 4.170 -0.000 0.000 0.287 20 I C -0.203 175.907 176.117 -0.012 0.000 1.023 20 I CA -0.443 60.838 61.300 -0.032 0.000 1.083 20 I CB 1.993 39.967 38.000 -0.042 0.000 1.245 20 I HN 0.126 nan 8.210 nan 0.000 0.434 21 T N 5.490 120.047 114.554 0.004 0.000 2.824 21 T HA 0.547 4.897 4.350 -0.000 0.000 0.280 21 T C -0.264 174.469 174.700 0.056 0.000 0.995 21 T CA -0.550 61.563 62.100 0.021 0.000 1.009 21 T CB 2.138 71.011 68.868 0.008 0.000 0.955 21 T HN 0.156 nan 8.240 nan 0.000 0.452 22 V N 3.249 123.212 119.914 0.082 0.000 2.540 22 V HA 0.446 4.566 4.120 -0.000 0.000 0.302 22 V C -0.221 175.934 176.094 0.101 0.000 1.035 22 V CA -0.798 61.582 62.300 0.133 0.000 0.873 22 V CB 1.812 33.769 31.823 0.222 0.000 0.992 22 V HN 0.870 nan 8.190 nan 0.000 0.428 23 E N 2.340 122.586 120.200 0.076 0.000 2.238 23 E HA 0.765 5.115 4.350 -0.000 0.000 0.267 23 E C -0.122 176.497 176.600 0.031 0.000 0.887 23 E CA -0.540 55.889 56.400 0.047 0.000 0.769 23 E CB 2.716 32.431 29.700 0.025 0.000 1.187 23 E HN 0.853 nan 8.360 nan 0.000 0.416 24 G N 0.802 109.618 108.800 0.026 0.000 2.727 24 G HA2 0.123 4.083 3.960 -0.000 0.000 0.289 24 G HA3 0.123 4.083 3.960 -0.000 0.000 0.289 24 G C -0.345 174.554 174.900 -0.002 0.000 1.418 24 G CA -0.510 44.592 45.100 0.003 0.000 0.818 24 G HN 0.434 nan 8.290 nan 0.000 0.486 25 D N -0.538 119.851 120.400 -0.017 0.000 2.352 25 D HA -0.051 4.589 4.640 -0.000 0.000 0.232 25 D C 1.337 177.630 176.300 -0.011 0.000 1.055 25 D CA 0.430 54.421 54.000 -0.016 0.000 0.891 25 D CB 0.486 41.271 40.800 -0.025 0.000 0.897 25 D HN 0.316 nan 8.370 nan 0.000 0.529 26 N N -0.137 118.559 118.700 -0.007 0.000 2.454 26 N HA 0.058 4.798 4.740 -0.000 0.000 0.177 26 N C 0.561 176.085 175.510 0.024 0.000 1.049 26 N CA 0.689 53.739 53.050 0.000 0.000 0.887 26 N CB 1.060 39.538 38.487 -0.015 0.000 1.095 26 N HN 0.142 nan 8.380 nan 0.000 0.446 27 G N -1.368 107.452 108.800 0.033 0.000 2.348 27 G HA2 0.389 4.349 3.960 -0.000 0.000 0.296 27 G HA3 0.389 4.349 3.960 -0.000 0.000 0.296 27 G C -1.941 172.990 174.900 0.053 0.000 1.258 27 G CA -0.001 45.127 45.100 0.047 0.000 0.868 27 G HN 0.474 nan 8.290 nan 0.000 0.488 28 S N -1.348 114.388 115.700 0.060 0.000 2.572 28 S HA 0.696 5.166 4.470 -0.000 0.000 0.274 28 S C -1.355 173.285 174.600 0.066 0.000 1.150 28 S CA -0.653 57.583 58.200 0.060 0.000 0.944 28 S CB 1.810 65.034 63.200 0.040 0.000 1.071 28 S HN 1.345 nan 8.310 nan 0.000 0.479 29 V N 2.870 122.830 119.914 0.076 0.000 2.443 29 V HA 0.528 4.648 4.120 -0.000 0.000 0.293 29 V C -0.187 175.932 176.094 0.042 0.000 1.021 29 V CA -0.468 61.871 62.300 0.065 0.000 0.848 29 V CB 1.638 33.515 31.823 0.091 0.000 0.998 29 V HN 1.020 nan 8.190 nan 0.000 0.424 30 T N 5.823 120.389 114.554 0.020 0.000 2.799 30 T HA 0.639 4.989 4.350 -0.000 0.000 0.286 30 T C -0.164 174.528 174.700 -0.013 0.000 0.973 30 T CA -0.548 61.553 62.100 0.002 0.000 1.035 30 T CB 0.927 69.793 68.868 -0.004 0.000 0.932 30 T HN 0.545 nan 8.240 nan 0.000 0.469 31 R N 1.451 121.935 120.500 -0.028 0.000 2.604 31 R HA 0.400 4.740 4.340 -0.000 0.000 0.281 31 R C -0.671 175.597 176.300 -0.053 0.000 1.020 31 R CA -0.883 55.189 56.100 -0.047 0.000 0.899 31 R CB 2.685 32.941 30.300 -0.072 0.000 1.205 31 R HN 0.501 nan 8.270 nan 0.000 0.450 32 R N 3.506 123.989 120.500 -0.028 0.000 2.308 32 R HA 0.389 4.729 4.340 -0.000 0.000 0.305 32 R C -0.838 175.454 176.300 -0.013 0.000 1.053 32 R CA -0.228 55.870 56.100 -0.003 0.000 0.957 32 R CB 0.644 30.977 30.300 0.055 0.000 1.022 32 R HN 0.457 nan 8.270 nan 0.000 0.461 33 L N 5.362 126.538 121.223 -0.078 0.000 2.377 33 L HA 0.408 4.748 4.340 -0.000 0.000 0.270 33 L C -1.286 175.707 176.870 0.206 0.000 0.991 33 L CA -0.721 53.940 54.840 -0.298 0.000 0.851 33 L CB 1.299 42.747 42.059 -1.018 0.000 1.218 33 L HN 0.635 nan 8.230 nan 0.000 0.420 34 W N 5.440 126.952 121.300 0.353 0.000 2.781 34 W HA 0.556 5.216 4.660 -0.000 0.000 0.333 34 W C -1.938 174.854 176.519 0.455 0.000 1.047 34 W CA -1.313 56.238 57.345 0.342 0.000 1.236 34 W CB 1.227 30.789 29.460 0.170 0.000 1.394 34 W HN 0.322 nan 8.180 nan 0.000 0.466 35 Y N 5.843 126.405 120.300 0.437 0.000 2.565 35 Y HA 0.404 4.954 4.550 -0.000 0.000 0.330 35 Y C -2.322 173.645 175.900 0.111 0.000 1.150 35 Y CA -2.077 56.059 58.100 0.059 0.000 1.055 35 Y CB 2.132 40.566 38.460 -0.043 0.000 1.337 35 Y HN 0.218 nan 8.280 nan 0.000 0.457 36 P HA 0.116 nan 4.420 nan 0.000 0.259 36 P C -0.744 176.650 177.300 0.156 0.000 1.211 36 P CA 1.297 64.335 63.100 -0.102 0.000 0.810 36 P CB 0.230 31.730 31.700 -0.333 0.000 0.815 37 D N 1.034 121.539 120.400 0.176 0.000 3.076 37 D HA -0.173 4.467 4.640 -0.000 0.000 0.218 37 D C -0.036 176.377 176.300 0.189 0.000 1.156 37 D CA 0.888 54.987 54.000 0.165 0.000 0.921 37 D CB -1.184 39.684 40.800 0.114 0.000 1.113 37 D HN 0.403 nan 8.370 nan 0.000 0.418 38 I N 1.226 121.955 120.570 0.265 0.000 2.330 38 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 38 I C 0.186 176.464 176.117 0.269 0.000 1.001 38 I CA -0.330 61.114 61.300 0.240 0.000 1.193 38 I CB 1.667 39.806 38.000 0.233 0.000 1.345 38 I HN -0.196 nan 8.210 nan 0.000 0.461 39 D N 6.689 127.205 120.400 0.193 0.000 2.408 39 D HA 0.383 5.023 4.640 -0.000 0.000 0.243 39 D C -0.806 175.577 176.300 0.138 0.000 1.075 39 D CA -0.268 53.828 54.000 0.160 0.000 0.832 39 D CB 2.303 43.171 40.800 0.114 0.000 1.162 39 D HN 0.082 nan 8.370 nan 0.000 0.515 40 V N 2.229 122.215 119.914 0.119 0.000 2.713 40 V HA 0.723 4.843 4.120 -0.000 0.000 0.307 40 V C 0.281 176.408 176.094 0.055 0.000 1.052 40 V CA -0.537 61.809 62.300 0.078 0.000 0.967 40 V CB 1.575 33.408 31.823 0.017 0.000 1.019 40 V HN 0.757 nan 8.190 nan 0.000 0.459 41 S N 1.213 116.943 115.700 0.051 0.000 2.565 41 S HA 0.594 5.064 4.470 -0.000 0.000 0.274 41 S C -1.331 173.297 174.600 0.046 0.000 1.144 41 S CA -0.835 57.391 58.200 0.043 0.000 0.849 41 S CB 1.331 64.557 63.200 0.044 0.000 1.103 41 S HN 0.497 nan 8.310 nan 0.000 0.455 42 V N 1.747 121.684 119.914 0.039 0.000 2.407 42 V HA 0.525 4.645 4.120 -0.000 0.000 0.278 42 V C -0.529 175.584 176.094 0.032 0.000 1.037 42 V CA -0.184 62.140 62.300 0.040 0.000 0.900 42 V CB 1.153 32.995 31.823 0.031 0.000 0.983 42 V HN 0.972 nan 8.190 nan 0.000 0.459 43 D N 3.472 123.891 120.400 0.033 0.000 2.460 43 D HA 0.514 5.154 4.640 -0.000 0.000 0.268 43 D C 0.925 177.235 176.300 0.018 0.000 1.153 43 D CA 0.853 54.868 54.000 0.025 0.000 0.929 43 D CB 0.636 41.453 40.800 0.028 0.000 1.015 43 D HN 0.730 nan 8.370 nan 0.000 0.502 44 G N 3.914 112.721 108.800 0.012 0.000 5.431 44 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.322 44 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.322 44 G C 0.840 175.740 174.900 -0.000 0.000 1.370 44 G CA 0.913 46.016 45.100 0.004 0.000 0.963 44 G HN 0.576 nan 8.290 nan 0.000 0.797 45 D N 0.088 120.488 120.400 -0.000 0.000 2.480 45 D HA 0.151 4.791 4.640 -0.000 0.000 0.243 45 D C 1.196 177.496 176.300 -0.001 0.000 1.120 45 D CA 1.430 55.422 54.000 -0.014 0.000 0.835 45 D CB -0.343 40.442 40.800 -0.025 0.000 1.204 45 D HN 0.902 nan 8.370 nan 0.000 0.513 46 T N -0.509 114.059 114.554 0.023 0.000 2.928 46 T HA 0.604 4.954 4.350 -0.000 0.000 0.284 46 T C 0.068 174.813 174.700 0.075 0.000 1.008 46 T CA -0.711 61.420 62.100 0.051 0.000 1.057 46 T CB 2.387 71.283 68.868 0.047 0.000 1.018 46 T HN -0.116 nan 8.240 nan 0.000 0.493 47 V N 2.307 122.290 119.914 0.115 0.000 2.435 47 V HA 0.498 4.618 4.120 -0.000 0.000 0.290 47 V C -0.286 175.864 176.094 0.093 0.000 1.030 47 V CA -0.781 61.589 62.300 0.116 0.000 0.881 47 V CB 1.589 33.515 31.823 0.172 0.000 0.983 47 V HN 0.869 nan 8.190 nan 0.000 0.445 48 V N 6.441 126.400 119.914 0.075 0.000 2.378 48 V HA 0.483 4.603 4.120 -0.000 0.000 0.288 48 V C -0.187 175.953 176.094 0.077 0.000 1.016 48 V CA -0.369 61.973 62.300 0.070 0.000 0.840 48 V CB 1.527 33.385 31.823 0.058 0.000 0.994 48 V HN 0.682 nan 8.190 nan 0.000 0.431 49 I N 5.905 126.527 120.570 0.086 0.000 2.307 49 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 49 I C 0.141 176.311 176.117 0.089 0.000 1.021 49 I CA -0.072 61.295 61.300 0.112 0.000 1.224 49 I CB 0.812 38.894 38.000 0.136 0.000 1.376 49 I HN 0.791 nan 8.210 nan 0.000 0.470 50 E N 4.570 124.825 120.200 0.092 0.000 2.383 50 E HA 0.757 5.107 4.350 -0.000 0.000 0.275 50 E C -1.214 175.431 176.600 0.076 0.000 0.918 50 E CA -1.032 55.410 56.400 0.069 0.000 0.764 50 E CB 2.468 32.202 29.700 0.058 0.000 1.252 50 E HN 0.335 nan 8.360 nan 0.000 0.449 51 S N 0.737 116.471 115.700 0.057 0.000 2.535 51 S HA 0.198 4.668 4.470 -0.000 0.000 0.272 51 S C -0.867 173.758 174.600 0.043 0.000 1.149 51 S CA -0.518 57.718 58.200 0.060 0.000 0.888 51 S CB 1.402 64.639 63.200 0.061 0.000 1.110 51 S HN 0.598 nan 8.310 nan 0.000 0.463 52 D N 1.885 122.312 120.400 0.044 0.000 2.310 52 D HA 0.044 4.684 4.640 -0.000 0.000 0.212 52 D C 0.350 176.667 176.300 0.028 0.000 0.965 52 D CA 0.942 54.962 54.000 0.034 0.000 0.879 52 D CB 0.225 41.045 40.800 0.034 0.000 0.921 52 D HN 0.586 nan 8.370 nan 0.000 0.510 53 E N 1.055 121.275 120.200 0.033 0.000 2.349 53 E HA 0.126 4.476 4.350 -0.000 0.000 0.265 53 E C -0.242 176.365 176.600 0.011 0.000 1.064 53 E CA -0.086 56.330 56.400 0.026 0.000 0.886 53 E CB 0.803 30.528 29.700 0.042 0.000 1.036 53 E HN 0.181 nan 8.360 nan 0.000 0.413 54 D N 1.090 121.493 120.400 0.005 0.000 2.940 54 D HA 0.031 4.671 4.640 -0.000 0.000 0.366 54 D C -0.877 175.416 176.300 -0.011 0.000 1.446 54 D CA -0.466 53.530 54.000 -0.007 0.000 0.780 54 D CB -0.748 40.050 40.800 -0.004 0.000 1.206 54 D HN 0.377 nan 8.370 nan 0.000 0.454 55 N N -0.940 117.754 118.700 -0.010 0.000 2.487 55 N HA 0.505 5.245 4.740 -0.000 0.000 0.292 55 N C 1.315 176.808 175.510 -0.029 0.000 1.108 55 N CA -0.551 52.492 53.050 -0.011 0.000 0.956 55 N CB 1.850 40.340 38.487 0.004 0.000 1.176 55 N HN -0.085 nan 8.380 nan 0.000 0.484 56 A N 1.711 124.513 122.820 -0.030 0.000 1.971 56 A HA -0.288 4.032 4.320 -0.000 0.000 0.222 56 A C 1.918 179.464 177.584 -0.062 0.000 1.182 56 A CA 1.531 53.541 52.037 -0.044 0.000 0.649 56 A CB -0.674 18.305 19.000 -0.034 0.000 0.818 56 A HN 0.808 nan 8.150 nan 0.000 0.458 57 K N -1.950 118.427 120.400 -0.038 0.000 2.103 57 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 57 K C 2.197 178.731 176.600 -0.111 0.000 1.052 57 K CA 1.462 57.730 56.287 -0.031 0.000 0.945 57 K CB -0.262 32.266 32.500 0.048 0.000 0.722 57 K HN 0.463 nan 8.250 nan 0.000 0.443 58 T N 0.795 115.300 114.554 -0.082 0.000 2.857 58 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 58 T C 1.745 176.282 174.700 -0.272 0.000 1.048 58 T CA 0.832 62.831 62.100 -0.168 0.000 1.139 58 T CB 0.076 68.938 68.868 -0.010 0.000 0.874 58 T HN 0.031 nan 8.240 nan 0.000 0.455 59 M N 0.883 120.381 119.600 -0.171 0.000 2.229 59 M HA 0.035 4.515 4.480 -0.000 0.000 0.264 59 M C 2.565 178.741 176.300 -0.207 0.000 1.063 59 M CA 0.940 56.145 55.300 -0.158 0.000 1.114 59 M CB -1.270 31.273 32.600 -0.096 0.000 1.387 59 M HN 0.167 nan 8.290 nan 0.000 0.420 60 S N 0.358 115.923 115.700 -0.224 0.000 2.359 60 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 60 S C 1.991 176.390 174.600 -0.336 0.000 1.035 60 S CA 1.930 59.993 58.200 -0.229 0.000 1.018 60 S CB -0.369 62.719 63.200 -0.186 0.000 0.876 60 S HN 0.492 nan 8.310 nan 0.000 0.448 61 T N 2.162 116.389 114.554 -0.545 0.000 2.904 61 T HA 0.143 4.493 4.350 -0.000 0.000 0.267 61 T C 1.694 175.953 174.700 -0.735 0.000 1.059 61 T CA 0.560 62.189 62.100 -0.786 0.000 1.137 61 T CB -0.269 67.799 68.868 -1.333 0.000 0.879 61 T HN 0.254 nan 8.240 nan 0.000 0.467 62 I N 1.101 121.375 120.570 -0.493 0.000 2.127 62 I HA -0.168 4.002 4.170 -0.000 0.000 0.241 62 I C 2.832 178.852 176.117 -0.162 0.000 1.075 62 I CA 1.445 62.590 61.300 -0.257 0.000 1.334 62 I CB -0.697 37.214 38.000 -0.150 0.000 1.040 62 I HN 0.321 nan 8.210 nan 0.000 0.405 63 G N -0.096 108.598 108.800 -0.176 0.000 2.446 63 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 63 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 63 G C 1.602 176.411 174.900 -0.151 0.000 1.168 63 G CA 1.490 46.513 45.100 -0.129 0.000 0.771 63 G HN 0.292 nan 8.290 nan 0.000 0.551 64 T N 0.852 115.266 114.554 -0.234 0.000 2.684 64 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 64 T C 2.035 176.581 174.700 -0.256 0.000 1.036 64 T CA 1.052 62.965 62.100 -0.311 0.000 1.148 64 T CB -0.407 68.264 68.868 -0.328 0.000 0.863 64 T HN 0.344 nan 8.240 nan 0.000 0.436 65 F N 1.229 121.036 119.950 -0.238 0.000 2.065 65 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 65 F C 2.980 178.718 175.800 -0.103 0.000 1.112 65 F CA 1.288 59.217 58.000 -0.118 0.000 1.212 65 F CB -0.332 38.643 39.000 -0.041 0.000 0.975 65 F HN 0.229 nan 8.300 nan 0.000 0.476 66 Q N 0.582 120.446 119.800 0.106 0.000 1.998 66 Q HA -0.261 4.079 4.340 -0.000 0.000 0.209 66 Q C 2.142 178.123 176.000 -0.032 0.000 1.002 66 Q CA 2.773 58.588 55.803 0.020 0.000 0.858 66 Q CB -0.260 28.484 28.738 0.010 0.000 0.932 66 Q HN 0.237 nan 8.270 nan 0.000 0.416 67 S N -0.110 115.558 115.700 -0.053 0.000 2.402 67 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 67 S C 1.633 176.251 174.600 0.030 0.000 1.030 67 S CA 1.268 59.444 58.200 -0.039 0.000 1.003 67 S CB -0.481 62.673 63.200 -0.077 0.000 0.813 67 S HN 0.472 nan 8.310 nan 0.000 0.477 68 H N 1.004 120.061 119.070 -0.022 0.000 2.387 68 H HA 0.100 4.656 4.556 -0.000 0.000 0.299 68 H C 2.000 177.260 175.328 -0.114 0.000 1.090 68 H CA 0.871 56.891 56.048 -0.046 0.000 1.332 68 H CB -0.395 29.368 29.762 0.002 0.000 1.386 68 H HN 0.419 nan 8.280 nan 0.000 0.516 69 I N 0.077 120.605 120.570 -0.070 0.000 2.400 69 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 69 I C 2.142 177.838 176.117 -0.701 0.000 1.109 69 I CA 0.736 61.830 61.300 -0.343 0.000 1.425 69 I CB -0.222 37.562 38.000 -0.359 0.000 1.094 69 I HN 0.153 nan 8.210 nan 0.000 0.425 70 E N 1.263 121.172 120.200 -0.484 0.000 2.118 70 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 70 E C 1.815 178.412 176.600 -0.005 0.000 0.992 70 E CA 1.230 57.431 56.400 -0.332 0.000 0.804 70 E CB -0.169 29.508 29.700 -0.038 0.000 0.741 70 E HN 0.454 nan 8.360 nan 0.000 0.458 71 N N 0.424 119.192 118.700 0.113 0.000 2.188 71 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 71 N C 1.748 177.567 175.510 0.515 0.000 1.018 71 N CA 0.991 54.312 53.050 0.452 0.000 0.858 71 N CB -0.123 38.483 38.487 0.198 0.000 0.989 71 N HN 0.197 nan 8.380 nan 0.000 0.426 72 M N -0.486 119.237 119.600 0.204 0.000 2.159 72 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 72 M C 1.675 178.180 176.300 0.342 0.000 1.063 72 M CA 1.243 56.679 55.300 0.227 0.000 1.110 72 M CB -0.377 32.269 32.600 0.076 0.000 1.374 72 M HN 0.096 nan 8.290 nan 0.000 0.411 73 F N -0.753 119.308 119.950 0.186 0.000 2.031 73 F HA -0.325 4.202 4.527 -0.000 0.000 0.295 73 F C 2.558 178.417 175.800 0.099 0.000 1.133 73 F CA 1.525 59.594 58.000 0.115 0.000 1.188 73 F CB -0.863 38.196 39.000 0.099 0.000 0.974 73 F HN 0.245 nan 8.300 nan 0.000 0.473 74 H N -0.064 119.138 119.070 0.219 0.000 2.426 74 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 74 H C 2.282 177.457 175.328 -0.256 0.000 1.107 74 H CA 1.303 57.296 56.048 -0.092 0.000 1.298 74 H CB -0.456 29.144 29.762 -0.271 0.000 1.377 74 H HN 0.280 nan 8.280 nan 0.000 0.519 75 G N -0.066 108.855 108.800 0.203 0.000 2.421 75 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 75 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 75 G C 1.671 176.629 174.900 0.096 0.000 1.171 75 G CA 1.347 46.556 45.100 0.182 0.000 0.775 75 G HN 0.483 nan 8.290 nan 0.000 0.543 76 V N -0.142 119.848 119.914 0.126 0.000 3.380 76 V HA 0.088 4.208 4.120 -0.000 0.000 0.268 76 V C 2.178 178.273 176.094 0.001 0.000 1.168 76 V CA 2.019 64.364 62.300 0.074 0.000 1.156 76 V CB -0.743 31.142 31.823 0.102 0.000 0.785 76 V HN 0.499 nan 8.190 nan 0.000 0.487 77 T N -1.570 112.949 114.554 -0.058 0.000 3.480 77 T HA 0.169 4.519 4.350 -0.000 0.000 0.229 77 T C 1.635 176.220 174.700 -0.191 0.000 0.944 77 T CA 0.800 62.825 62.100 -0.124 0.000 1.388 77 T CB -0.251 68.525 68.868 -0.153 0.000 1.180 77 T HN 0.424 nan 8.240 nan 0.000 0.414 78 E N 1.061 121.041 120.200 -0.366 0.000 2.190 78 E HA 0.410 4.760 4.350 -0.000 0.000 0.191 78 E C 1.185 177.615 176.600 -0.284 0.000 0.978 78 E CA 0.308 56.467 56.400 -0.401 0.000 0.839 78 E CB -0.077 29.203 29.700 -0.701 0.000 0.787 78 E HN 0.819 nan 8.360 nan 0.000 0.473 79 G N 0.683 109.304 108.800 -0.299 0.000 2.757 79 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.638 79 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.638 79 G C -1.422 173.269 174.900 -0.349 0.000 1.344 79 G CA -0.491 44.490 45.100 -0.198 0.000 0.855 79 G HN 0.155 nan 8.290 nan 0.000 0.537 80 W N 0.024 121.415 121.300 0.151 0.000 2.606 80 W HA 0.691 5.351 4.660 -0.000 0.000 0.332 80 W C 0.210 176.757 176.519 0.047 0.000 1.052 80 W CA -0.597 56.792 57.345 0.072 0.000 1.223 80 W CB 1.937 31.445 29.460 0.080 0.000 1.383 80 W HN 0.465 nan 8.180 nan 0.000 0.524 81 E N 2.402 122.685 120.200 0.139 0.000 2.191 81 E HA 0.262 4.612 4.350 -0.000 0.000 0.263 81 E C -1.789 174.767 176.600 -0.075 0.000 0.881 81 E CA -1.010 55.430 56.400 0.068 0.000 0.757 81 E CB 1.839 31.558 29.700 0.032 0.000 1.147 81 E HN 0.441 nan 8.360 nan 0.000 0.414 82 Y N 0.096 120.467 120.300 0.118 0.000 2.338 82 Y HA 0.477 5.027 4.550 -0.000 0.000 0.333 82 Y C 0.669 176.613 175.900 0.073 0.000 0.968 82 Y CA -0.748 57.406 58.100 0.090 0.000 1.123 82 Y CB 2.330 40.834 38.460 0.074 0.000 1.165 82 Y HN 0.519 nan 8.280 nan 0.000 0.452 83 G N 3.806 112.724 108.800 0.197 0.000 2.388 83 G HA2 0.723 4.683 3.960 -0.000 0.000 0.330 83 G HA3 0.723 4.683 3.960 -0.000 0.000 0.330 83 G C -0.988 173.998 174.900 0.144 0.000 1.142 83 G CA -0.777 44.408 45.100 0.142 0.000 0.908 83 G HN 0.500 nan 8.290 nan 0.000 0.473 84 M N 0.862 120.538 119.600 0.125 0.000 2.572 84 M HA 0.419 4.899 4.480 -0.000 0.000 0.299 84 M C -1.008 175.369 176.300 0.129 0.000 1.205 84 M CA -0.582 54.796 55.300 0.131 0.000 0.876 84 M CB 3.334 36.003 32.600 0.115 0.000 1.728 84 M HN 0.390 nan 8.290 nan 0.000 0.458 85 E N 1.742 122.035 120.200 0.156 0.000 2.235 85 E HA 0.317 4.667 4.350 -0.000 0.000 0.252 85 E C -1.177 175.551 176.600 0.214 0.000 0.886 85 E CA -0.610 55.883 56.400 0.156 0.000 0.767 85 E CB 2.880 32.658 29.700 0.130 0.000 1.205 85 E HN 0.503 nan 8.360 nan 0.000 0.421 86 V N 4.993 125.031 119.914 0.206 0.000 2.599 86 V HA 0.201 4.321 4.120 -0.000 0.000 0.300 86 V C -0.898 175.386 176.094 0.317 0.000 1.034 86 V CA 0.441 62.898 62.300 0.261 0.000 1.115 86 V CB 0.024 31.974 31.823 0.212 0.000 0.934 86 V HN 0.580 nan 8.190 nan 0.000 0.485 87 F N 8.610 128.682 119.950 0.203 0.000 2.529 87 F HA 0.788 5.315 4.527 -0.000 0.000 0.320 87 F C -1.007 174.943 175.800 0.250 0.000 1.118 87 F CA -0.877 57.197 58.000 0.124 0.000 0.915 87 F CB 1.688 40.686 39.000 -0.003 0.000 1.161 87 F HN 0.704 nan 8.300 nan 0.000 0.445 88 Y N 2.819 122.800 120.300 -0.532 0.000 2.504 88 Y HA 0.539 5.089 4.550 -0.000 0.000 0.344 88 Y C -0.219 175.331 175.900 -0.584 0.000 1.023 88 Y CA -0.463 57.461 58.100 -0.293 0.000 1.020 88 Y CB 1.151 39.584 38.460 -0.046 0.000 1.282 88 Y HN 0.514 nan 8.280 nan 0.000 0.454 89 S N 1.417 117.031 115.700 -0.143 0.000 2.346 89 S HA -0.041 4.429 4.470 -0.000 0.000 0.204 89 S C 1.364 175.958 174.600 -0.010 0.000 1.008 89 S CA 1.493 59.603 58.200 -0.149 0.000 0.925 89 S CB -0.622 62.596 63.200 0.032 0.000 0.903 89 S HN 0.965 nan 8.310 nan 0.000 0.537 90 H N 0.040 119.089 119.070 -0.036 0.000 2.557 90 H HA 0.449 5.005 4.556 -0.000 0.000 0.281 90 H C -0.572 174.610 175.328 -0.243 0.000 0.990 90 H CA -0.268 55.671 56.048 -0.181 0.000 1.278 90 H CB 0.129 29.686 29.762 -0.342 0.000 1.451 90 H HN 0.349 nan 8.280 nan 0.000 0.516 91 F N 2.127 122.118 119.950 0.068 0.000 2.385 91 F HA 0.335 4.862 4.527 -0.000 0.000 0.360 91 F C -2.146 173.497 175.800 -0.262 0.000 1.122 91 F CA -2.849 55.108 58.000 -0.070 0.000 1.090 91 F CB 1.475 40.471 39.000 -0.008 0.000 1.150 91 F HN 0.041 nan 8.300 nan 0.000 0.472 92 P HA -0.006 nan 4.420 nan 0.000 0.267 92 P C -0.212 176.745 177.300 -0.571 0.000 1.328 92 P CA 0.161 62.683 63.100 -0.964 0.000 0.990 92 P CB 0.239 31.663 31.700 -0.459 0.000 1.168 93 M N 3.436 122.676 119.600 -0.600 0.000 2.217 93 M HA 0.107 4.587 4.480 -0.000 0.000 0.354 93 M C -0.288 175.951 176.300 -0.102 0.000 1.225 93 M CA 0.353 55.576 55.300 -0.128 0.000 1.137 93 M CB 0.500 33.177 32.600 0.128 0.000 1.576 93 M HN 0.268 nan 8.290 nan 0.000 0.461 94 Q N 4.028 123.811 119.800 -0.028 0.000 2.348 94 Q HA 0.488 4.828 4.340 -0.000 0.000 0.265 94 Q C -1.367 174.641 176.000 0.014 0.000 0.998 94 Q CA -0.698 55.097 55.803 -0.014 0.000 0.831 94 Q CB 2.165 30.891 28.738 -0.020 0.000 1.251 94 Q HN 0.553 nan 8.270 nan 0.000 0.456 95 V N 3.419 123.348 119.914 0.025 0.000 2.350 95 V HA 0.384 4.504 4.120 -0.000 0.000 0.285 95 V C -0.553 175.552 176.094 0.018 0.000 1.014 95 V CA -0.644 61.670 62.300 0.023 0.000 0.831 95 V CB 1.037 32.884 31.823 0.040 0.000 1.000 95 V HN 0.773 nan 8.190 nan 0.000 0.433 96 N N 2.154 120.858 118.700 0.007 0.000 2.701 96 N HA 0.728 5.468 4.740 -0.000 0.000 0.290 96 N C -1.171 174.339 175.510 0.000 0.000 1.338 96 N CA -0.855 52.199 53.050 0.007 0.000 0.799 96 N CB 2.537 41.027 38.487 0.005 0.000 1.491 96 N HN 0.328 nan 8.380 nan 0.000 0.540 97 V N 0.977 120.892 119.914 0.002 0.000 2.235 97 V HA 0.225 4.345 4.120 -0.000 0.000 0.266 97 V C -0.663 175.430 176.094 -0.002 0.000 1.055 97 V CA -0.499 61.799 62.300 -0.002 0.000 0.844 97 V CB 0.113 31.937 31.823 0.002 0.000 1.097 97 V HN 0.586 nan 8.190 nan 0.000 0.453 98 E N 3.408 123.604 120.200 -0.005 0.000 2.159 98 E HA 0.423 4.773 4.350 -0.000 0.000 0.272 98 E C 1.320 177.918 176.600 -0.004 0.000 1.138 98 E CA 0.695 57.092 56.400 -0.004 0.000 0.915 98 E CB 0.728 30.424 29.700 -0.006 0.000 1.028 98 E HN 0.834 nan 8.360 nan 0.000 0.423 99 G N 4.720 113.520 108.800 -0.000 0.000 2.620 99 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.315 99 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.315 99 G C 0.304 175.205 174.900 0.001 0.000 1.179 99 G CA 0.379 45.480 45.100 0.001 0.000 0.971 99 G HN 0.645 nan 8.290 nan 0.000 0.544 100 D N 3.057 123.457 120.400 -0.000 0.000 3.068 100 D HA 0.369 5.009 4.640 -0.000 0.000 0.327 100 D C 0.003 176.297 176.300 -0.010 0.000 1.361 100 D CA 0.618 54.618 54.000 -0.000 0.000 0.877 100 D CB -0.532 40.272 40.800 0.007 0.000 1.088 100 D HN 0.731 nan 8.370 nan 0.000 0.489 101 E N -0.784 119.406 120.200 -0.018 0.000 2.670 101 E HA 0.095 4.445 4.350 -0.000 0.000 0.349 101 E C -0.833 175.746 176.600 -0.034 0.000 0.918 101 E CA -0.793 55.588 56.400 -0.033 0.000 0.774 101 E CB 0.549 30.232 29.700 -0.030 0.000 1.409 101 E HN -0.109 nan 8.360 nan 0.000 0.397 102 V N 3.243 123.131 119.914 -0.044 0.000 2.720 102 V HA 0.163 4.283 4.120 -0.000 0.000 0.307 102 V C -0.430 175.638 176.094 -0.043 0.000 1.071 102 V CA 0.559 62.836 62.300 -0.038 0.000 1.199 102 V CB 0.926 32.722 31.823 -0.044 0.000 0.900 102 V HN 0.576 nan 8.190 nan 0.000 0.494 103 V N 7.144 127.040 119.914 -0.031 0.000 2.960 103 V HA 0.607 4.727 4.120 -0.000 0.000 0.315 103 V C -0.128 175.948 176.094 -0.029 0.000 1.087 103 V CA -0.696 61.585 62.300 -0.031 0.000 0.982 103 V CB 2.010 33.821 31.823 -0.020 0.000 1.039 103 V HN 0.797 nan 8.190 nan 0.000 0.437 104 I N 2.106 122.655 120.570 -0.035 0.000 2.534 104 I HA 0.513 4.683 4.170 -0.000 0.000 0.288 104 I C -0.560 175.558 176.117 0.003 0.000 1.077 104 I CA -0.388 60.896 61.300 -0.026 0.000 1.051 104 I CB 2.205 40.154 38.000 -0.084 0.000 1.234 104 I HN 0.637 nan 8.210 nan 0.000 0.425 105 E N 4.507 124.722 120.200 0.024 0.000 2.277 105 E HA 0.301 4.651 4.350 -0.000 0.000 0.266 105 E C -0.174 176.455 176.600 0.049 0.000 0.901 105 E CA -0.836 55.581 56.400 0.030 0.000 0.782 105 E CB 1.943 31.648 29.700 0.008 0.000 1.228 105 E HN 0.632 nan 8.360 nan 0.000 0.424 106 N N 1.770 120.489 118.700 0.031 0.000 2.727 106 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 106 N C -0.977 174.550 175.510 0.028 0.000 1.048 106 N CA -0.049 52.995 53.050 -0.009 0.000 0.714 106 N CB -0.641 37.835 38.487 -0.018 0.000 0.959 106 N HN 0.365 nan 8.380 nan 0.000 0.544 107 F N 1.551 121.458 119.950 -0.073 0.000 2.467 107 F HA 0.248 4.775 4.527 -0.000 0.000 0.362 107 F C 1.212 176.956 175.800 -0.093 0.000 1.090 107 F CA -0.110 57.873 58.000 -0.029 0.000 1.202 107 F CB 0.321 39.325 39.000 0.007 0.000 1.113 107 F HN 0.208 nan 8.300 nan 0.000 0.541 108 L N 5.307 126.151 121.223 -0.633 0.000 4.137 108 L HA -0.204 4.136 4.340 -0.000 0.000 0.421 108 L C 1.001 177.292 176.870 -0.966 0.000 1.162 108 L CA 1.322 55.797 54.840 -0.609 0.000 0.978 108 L CB -1.857 39.833 42.059 -0.615 0.000 1.957 108 L HN 1.230 nan 8.230 nan 0.000 0.978 109 G N -0.969 107.133 108.800 -1.164 0.000 2.204 109 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 109 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 109 G C 0.134 174.739 174.900 -0.491 0.000 1.062 109 G CA 0.215 44.565 45.100 -1.251 0.000 0.798 109 G HN 0.506 nan 8.290 nan 0.000 0.496 110 E N -0.596 119.440 120.200 -0.273 0.000 2.231 110 E HA 0.421 4.771 4.350 -0.000 0.000 0.277 110 E C 1.068 177.629 176.600 -0.066 0.000 0.999 110 E CA -0.730 55.598 56.400 -0.120 0.000 0.827 110 E CB 1.018 30.698 29.700 -0.033 0.000 1.101 110 E HN 0.262 nan 8.360 nan 0.000 0.393 111 K N 0.823 121.196 120.400 -0.044 0.000 2.305 111 K HA 0.079 4.399 4.320 -0.000 0.000 0.199 111 K C 0.365 176.959 176.600 -0.010 0.000 1.047 111 K CA 0.201 56.474 56.287 -0.024 0.000 0.976 111 K CB 0.406 32.895 32.500 -0.018 0.000 0.765 111 K HN 0.362 nan 8.250 nan 0.000 0.474 112 A N 3.071 125.888 122.820 -0.005 0.000 2.269 112 A HA 0.338 4.658 4.320 -0.000 0.000 0.302 112 A C -2.503 175.089 177.584 0.013 0.000 1.266 112 A CA -1.511 50.528 52.037 0.004 0.000 0.894 112 A CB 0.211 19.214 19.000 0.005 0.000 1.147 112 A HN -0.078 nan 8.150 nan 0.000 0.537 113 P HA 0.282 nan 4.420 nan 0.000 0.276 113 P C -0.457 176.842 177.300 -0.002 0.000 1.243 113 P CA -0.032 63.071 63.100 0.006 0.000 0.768 113 P CB 0.617 32.316 31.700 -0.001 0.000 0.856 114 R N 3.666 124.161 120.500 -0.009 0.000 2.357 114 R HA 0.585 4.925 4.340 -0.000 0.000 0.296 114 R C 0.518 176.788 176.300 -0.050 0.000 1.052 114 R CA -0.590 55.489 56.100 -0.035 0.000 0.988 114 R CB 1.008 31.266 30.300 -0.069 0.000 1.025 114 R HN 0.564 nan 8.270 nan 0.000 0.469 115 R N -0.216 120.255 120.500 -0.050 0.000 2.566 115 R HA 0.351 4.691 4.340 -0.000 0.000 0.271 115 R C -1.310 174.955 176.300 -0.059 0.000 1.071 115 R CA -0.830 55.238 56.100 -0.053 0.000 0.915 115 R CB 1.835 32.114 30.300 -0.036 0.000 1.228 115 R HN 0.551 nan 8.270 nan 0.000 0.449 116 T N 0.625 115.133 114.554 -0.076 0.000 2.940 116 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 116 T C -0.442 174.202 174.700 -0.093 0.000 1.033 116 T CA -0.336 61.709 62.100 -0.092 0.000 1.033 116 T CB 1.755 70.544 68.868 -0.133 0.000 1.079 116 T HN 0.585 nan 8.240 nan 0.000 0.496 117 T N 3.574 118.071 114.554 -0.096 0.000 2.907 117 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 117 T C 0.206 174.817 174.700 -0.150 0.000 1.004 117 T CA -0.463 61.592 62.100 -0.074 0.000 1.063 117 T CB 0.451 69.313 68.868 -0.011 0.000 0.992 117 T HN 0.531 nan 8.240 nan 0.000 0.483 118 I N 2.725 123.240 120.570 -0.092 0.000 2.416 118 I HA 0.126 4.296 4.170 -0.000 0.000 0.288 118 I C 0.607 176.727 176.117 0.005 0.000 1.051 118 I CA -0.389 60.850 61.300 -0.101 0.000 1.375 118 I CB 0.289 38.264 38.000 -0.042 0.000 1.407 118 I HN 0.606 nan 8.210 nan 0.000 0.516 119 H N 5.709 124.769 119.070 -0.017 0.000 2.944 119 H HA 0.306 4.862 4.556 -0.000 0.000 0.278 119 H C 1.038 176.364 175.328 -0.004 0.000 1.083 119 H CA 0.361 56.399 56.048 -0.016 0.000 1.479 119 H CB 0.477 30.220 29.762 -0.031 0.000 1.486 119 H HN 0.954 nan 8.280 nan 0.000 0.493 120 G N 3.616 112.490 108.800 0.124 0.000 2.547 120 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.271 120 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.271 120 G C 0.680 175.618 174.900 0.064 0.000 1.209 120 G CA 0.329 45.473 45.100 0.073 0.000 0.959 120 G HN 0.597 nan 8.290 nan 0.000 0.563 121 D N 1.055 121.493 120.400 0.063 0.000 2.269 121 D HA 0.115 4.755 4.640 -0.000 0.000 0.208 121 D C 1.723 178.063 176.300 0.067 0.000 0.963 121 D CA 1.303 55.339 54.000 0.060 0.000 0.864 121 D CB -0.591 40.247 40.800 0.063 0.000 0.936 121 D HN 0.555 nan 8.370 nan 0.000 0.505 122 T N 2.551 117.153 114.554 0.080 0.000 2.720 122 T HA -0.116 4.234 4.350 -0.000 0.000 0.255 122 T C -0.045 174.693 174.700 0.063 0.000 1.021 122 T CA 0.709 62.860 62.100 0.084 0.000 1.145 122 T CB 0.279 69.194 68.868 0.078 0.000 1.036 122 T HN 0.061 nan 8.240 nan 0.000 0.479 123 D N 3.338 123.780 120.400 0.071 0.000 2.392 123 D HA 0.307 4.947 4.640 -0.000 0.000 0.228 123 D C -0.410 175.922 176.300 0.053 0.000 1.074 123 D CA -0.392 53.641 54.000 0.055 0.000 0.838 123 D CB 1.606 42.439 40.800 0.056 0.000 1.067 123 D HN 0.195 nan 8.370 nan 0.000 0.511 124 V N 2.991 122.926 119.914 0.035 0.000 2.385 124 V HA 0.180 4.300 4.120 -0.000 0.000 0.269 124 V C 0.226 176.339 176.094 0.031 0.000 1.043 124 V CA -0.262 62.056 62.300 0.031 0.000 0.906 124 V CB 0.965 32.793 31.823 0.008 0.000 0.995 124 V HN 0.409 nan 8.190 nan 0.000 0.467 125 E N 4.407 124.631 120.200 0.040 0.000 2.241 125 E HA 0.481 4.831 4.350 -0.000 0.000 0.263 125 E C -0.789 175.836 176.600 0.041 0.000 0.882 125 E CA -0.568 55.854 56.400 0.037 0.000 0.769 125 E CB 3.009 32.732 29.700 0.038 0.000 1.185 125 E HN 0.684 nan 8.360 nan 0.000 0.415 126 I N 1.627 122.218 120.570 0.036 0.000 2.440 126 I HA 0.313 4.483 4.170 -0.000 0.000 0.294 126 I C -0.912 175.228 176.117 0.039 0.000 0.995 126 I CA -0.099 61.225 61.300 0.040 0.000 1.306 126 I CB 0.956 38.978 38.000 0.037 0.000 1.407 126 I HN 0.534 nan 8.210 nan 0.000 0.501 127 D N 5.295 125.721 120.400 0.044 0.000 2.468 127 D HA 0.466 5.106 4.640 -0.000 0.000 0.272 127 D C 0.412 176.739 176.300 0.045 0.000 1.221 127 D CA 0.710 54.734 54.000 0.040 0.000 0.860 127 D CB 0.597 41.420 40.800 0.038 0.000 1.190 127 D HN 0.939 nan 8.370 nan 0.000 0.509 128 G N 2.369 111.196 108.800 0.045 0.000 3.274 128 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.313 128 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.313 128 G C 0.762 175.704 174.900 0.069 0.000 1.295 128 G CA 0.270 45.401 45.100 0.052 0.000 1.004 128 G HN 0.442 nan 8.290 nan 0.000 0.614 129 E N 2.731 122.974 120.200 0.071 0.000 2.465 129 E HA 0.283 4.633 4.350 -0.000 0.000 0.195 129 E C 0.572 177.227 176.600 0.092 0.000 1.028 129 E CA 0.347 56.801 56.400 0.090 0.000 0.899 129 E CB 0.707 30.452 29.700 0.076 0.000 1.032 129 E HN 0.712 nan 8.360 nan 0.000 0.468 130 E N 0.491 120.739 120.200 0.079 0.000 2.317 130 E HA 0.546 4.896 4.350 -0.000 0.000 0.270 130 E C -0.688 175.957 176.600 0.075 0.000 0.885 130 E CA -0.659 55.789 56.400 0.080 0.000 0.760 130 E CB 2.494 32.235 29.700 0.069 0.000 1.227 130 E HN -0.071 nan 8.360 nan 0.000 0.434 131 L N 1.067 122.339 121.223 0.081 0.000 2.401 131 L HA 0.489 4.829 4.340 -0.000 0.000 0.266 131 L C -0.625 176.295 176.870 0.082 0.000 0.991 131 L CA -0.559 54.325 54.840 0.073 0.000 0.818 131 L CB 2.489 44.589 42.059 0.068 0.000 1.321 131 L HN 0.470 nan 8.230 nan 0.000 0.413 132 T N 2.536 117.136 114.554 0.078 0.000 2.985 132 T HA 0.492 4.842 4.350 -0.000 0.000 0.315 132 T C -0.833 173.929 174.700 0.103 0.000 1.001 132 T CA -0.338 61.819 62.100 0.095 0.000 1.016 132 T CB 0.728 69.645 68.868 0.082 0.000 0.993 132 T HN 0.173 nan 8.240 nan 0.000 0.454 133 V N 5.571 125.567 119.914 0.136 0.000 2.546 133 V HA 0.760 4.880 4.120 -0.000 0.000 0.284 133 V C 0.440 176.658 176.094 0.207 0.000 1.050 133 V CA -0.316 62.071 62.300 0.144 0.000 0.981 133 V CB 1.226 33.124 31.823 0.126 0.000 0.990 133 V HN 1.076 nan 8.190 nan 0.000 0.474 134 S N 2.493 118.301 115.700 0.179 0.000 2.596 134 S HA 0.998 5.468 4.470 -0.000 0.000 0.270 134 S C -0.450 174.267 174.600 0.195 0.000 1.155 134 S CA -0.160 58.161 58.200 0.202 0.000 0.827 134 S CB 2.175 65.456 63.200 0.136 0.000 1.130 134 S HN 1.755 nan 8.310 nan 0.000 0.467 135 G N 0.320 109.259 108.800 0.232 0.000 2.336 135 G HA2 0.447 4.407 3.960 -0.000 0.000 0.300 135 G HA3 0.447 4.407 3.960 -0.000 0.000 0.300 135 G C -3.046 172.046 174.900 0.320 0.000 1.375 135 G CA -0.252 44.980 45.100 0.219 0.000 0.885 135 G HN 0.551 nan 8.290 nan 0.000 0.599 136 P HA 0.084 nan 4.420 nan 0.000 0.219 136 P C 0.138 177.712 177.300 0.456 0.000 1.154 136 P CA 0.942 64.236 63.100 0.324 0.000 0.826 136 P CB 0.345 32.157 31.700 0.186 0.000 0.795 137 D N 0.434 121.003 120.400 0.282 0.000 2.422 137 D HA 0.068 4.708 4.640 -0.000 0.000 0.227 137 D C 1.256 177.593 176.300 0.061 0.000 1.190 137 D CA -0.374 53.714 54.000 0.147 0.000 0.905 137 D CB -0.272 40.575 40.800 0.078 0.000 1.034 137 D HN -0.034 nan 8.370 nan 0.000 0.507 138 I N 3.117 123.579 120.570 -0.182 0.000 2.335 138 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 138 I C 1.619 177.606 176.117 -0.218 0.000 1.129 138 I CA 1.132 62.136 61.300 -0.494 0.000 1.402 138 I CB 0.355 37.615 38.000 -1.233 0.000 1.069 138 I HN 0.328 nan 8.210 nan 0.000 0.424 139 E N 1.161 121.254 120.200 -0.179 0.000 2.023 139 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 139 E C 2.225 178.780 176.600 -0.075 0.000 1.003 139 E CA 1.717 58.034 56.400 -0.138 0.000 0.809 139 E CB -0.450 29.164 29.700 -0.143 0.000 0.755 139 E HN 0.668 nan 8.360 nan 0.000 0.449 140 A N 0.966 123.770 122.820 -0.026 0.000 1.898 140 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 140 A C 2.641 180.261 177.584 0.059 0.000 1.181 140 A CA 1.379 53.442 52.037 0.042 0.000 0.620 140 A CB -0.635 18.403 19.000 0.064 0.000 0.819 140 A HN 0.119 nan 8.150 nan 0.000 0.442 141 V N 0.053 119.998 119.914 0.051 0.000 2.237 141 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 141 V C 2.890 178.901 176.094 -0.137 0.000 1.046 141 V CA 2.037 64.376 62.300 0.066 0.000 1.007 141 V CB -1.670 30.302 31.823 0.249 0.000 0.638 141 V HN 0.574 nan 8.190 nan 0.000 0.445 142 G N -1.198 107.477 108.800 -0.210 0.000 2.469 142 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 142 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 142 G C 1.566 176.240 174.900 -0.378 0.000 1.136 142 G CA 0.828 45.589 45.100 -0.564 0.000 0.759 142 G HN 0.438 nan 8.290 nan 0.000 0.562 143 Q N -0.040 119.669 119.800 -0.153 0.000 2.020 143 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 143 Q C 2.969 178.929 176.000 -0.066 0.000 0.974 143 Q CA 1.740 57.526 55.803 -0.028 0.000 0.829 143 Q CB -0.895 27.943 28.738 0.167 0.000 0.894 143 Q HN 0.456 nan 8.270 nan 0.000 0.433 144 T N 1.490 116.002 114.554 -0.071 0.000 2.759 144 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 144 T C 1.825 176.416 174.700 -0.182 0.000 1.042 144 T CA 1.423 63.407 62.100 -0.194 0.000 1.140 144 T CB -0.292 68.499 68.868 -0.128 0.000 0.864 144 T HN 0.389 nan 8.240 nan 0.000 0.455 145 A N 1.657 124.344 122.820 -0.222 0.000 1.865 145 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 145 A C 2.700 180.157 177.584 -0.212 0.000 1.191 145 A CA 1.977 53.866 52.037 -0.247 0.000 0.623 145 A CB -1.268 17.407 19.000 -0.543 0.000 0.826 145 A HN 0.523 nan 8.150 nan 0.000 0.444 146 A N -0.167 122.510 122.820 -0.238 0.000 1.877 146 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 146 A C 1.749 179.246 177.584 -0.145 0.000 1.186 146 A CA 2.058 53.992 52.037 -0.171 0.000 0.620 146 A CB -0.828 18.084 19.000 -0.148 0.000 0.822 146 A HN 0.459 nan 8.150 nan 0.000 0.443 147 D N 0.034 120.346 120.400 -0.147 0.000 2.149 147 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 147 D C 1.723 177.934 176.300 -0.149 0.000 1.001 147 D CA 1.445 55.355 54.000 -0.150 0.000 0.849 147 D CB -0.297 40.368 40.800 -0.226 0.000 0.939 147 D HN 0.541 nan 8.370 nan 0.000 0.449 148 I N 0.288 120.771 120.570 -0.146 0.000 2.202 148 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 148 I C 2.425 178.454 176.117 -0.148 0.000 1.091 148 I CA 1.083 62.306 61.300 -0.129 0.000 1.368 148 I CB -0.249 37.696 38.000 -0.091 0.000 1.058 148 I HN 0.058 nan 8.210 nan 0.000 0.410 149 E N 0.568 120.674 120.200 -0.157 0.000 2.085 149 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 149 E C 2.240 178.695 176.600 -0.242 0.000 0.994 149 E CA 1.207 57.470 56.400 -0.229 0.000 0.801 149 E CB 0.132 29.693 29.700 -0.232 0.000 0.743 149 E HN 0.398 nan 8.360 nan 0.000 0.453 150 Q N 0.246 119.939 119.800 -0.179 0.000 2.084 150 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 150 Q C 2.395 178.306 176.000 -0.148 0.000 0.978 150 Q CA 0.762 56.477 55.803 -0.146 0.000 0.844 150 Q CB -0.505 28.168 28.738 -0.108 0.000 0.898 150 Q HN 0.311 nan 8.270 nan 0.000 0.426 151 L N 1.410 122.536 121.223 -0.162 0.000 2.137 151 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 151 L C 1.850 178.568 176.870 -0.254 0.000 1.085 151 L CA 2.147 56.881 54.840 -0.177 0.000 0.760 151 L CB -0.691 41.261 42.059 -0.178 0.000 0.893 151 L HN 0.345 nan 8.230 nan 0.000 0.434 152 T N -3.091 111.271 114.554 -0.320 0.000 3.312 152 T HA 0.093 4.443 4.350 -0.000 0.000 0.251 152 T C 0.832 175.466 174.700 -0.110 0.000 1.012 152 T CA -0.524 61.290 62.100 -0.476 0.000 0.925 152 T CB -0.592 67.965 68.868 -0.518 0.000 1.049 152 T HN 0.243 nan 8.240 nan 0.000 0.583 153 R N 1.306 121.764 120.500 -0.070 0.000 2.442 153 R HA 0.523 4.863 4.340 -0.000 0.000 0.291 153 R C -0.662 175.693 176.300 0.091 0.000 1.069 153 R CA -0.362 55.742 56.100 0.007 0.000 1.022 153 R CB 0.287 30.571 30.300 -0.027 0.000 0.976 153 R HN 0.558 nan 8.270 nan 0.000 0.443 154 I N 4.098 124.737 120.570 0.115 0.000 2.582 154 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 154 I C -0.610 175.534 176.117 0.046 0.000 1.066 154 I CA -0.707 60.658 61.300 0.109 0.000 1.053 154 I CB 2.012 40.109 38.000 0.162 0.000 1.241 154 I HN 0.803 nan 8.210 nan 0.000 0.421 155 N N 3.977 122.684 118.700 0.011 0.000 2.218 155 N HA 0.025 4.765 4.740 -0.000 0.000 0.224 155 N C 0.226 175.714 175.510 -0.037 0.000 1.248 155 N CA 0.284 53.330 53.050 -0.008 0.000 0.875 155 N CB 0.455 38.940 38.487 -0.003 0.000 1.165 155 N HN 0.699 nan 8.380 nan 0.000 0.485 156 D N 0.742 121.108 120.400 -0.058 0.000 2.347 156 D HA 0.061 4.701 4.640 -0.000 0.000 0.213 156 D C 0.201 176.408 176.300 -0.155 0.000 0.985 156 D CA 0.888 54.837 54.000 -0.085 0.000 0.879 156 D CB 0.261 41.017 40.800 -0.074 0.000 0.919 156 D HN 0.054 nan 8.370 nan 0.000 0.526 157 K N 0.116 120.383 120.400 -0.223 0.000 2.375 157 K HA 0.209 4.529 4.320 -0.000 0.000 0.249 157 K C -1.224 175.214 176.600 -0.271 0.000 0.942 157 K CA -1.049 54.987 56.287 -0.419 0.000 0.806 157 K CB 1.877 33.807 32.500 -0.950 0.000 1.227 157 K HN -0.198 nan 8.250 nan 0.000 0.430 158 D N 2.038 122.321 120.400 -0.194 0.000 2.402 158 D HA -0.046 4.594 4.640 -0.000 0.000 0.268 158 D C 0.864 177.257 176.300 0.154 0.000 1.294 158 D CA 0.287 54.299 54.000 0.021 0.000 0.945 158 D CB 0.778 41.635 40.800 0.096 0.000 1.112 158 D HN 0.232 nan 8.370 nan 0.000 0.517 159 V N 5.539 125.527 119.914 0.123 0.000 2.490 159 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 159 V C 2.433 178.637 176.094 0.182 0.000 1.061 159 V CA 1.679 64.085 62.300 0.178 0.000 1.064 159 V CB -0.369 31.535 31.823 0.134 0.000 0.670 159 V HN 0.593 nan 8.190 nan 0.000 0.461 160 R N -0.734 119.848 120.500 0.137 0.000 2.159 160 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 160 R C 2.008 178.379 176.300 0.119 0.000 1.131 160 R CA 1.410 57.571 56.100 0.102 0.000 0.982 160 R CB -0.311 30.035 30.300 0.076 0.000 0.868 160 R HN 0.452 nan 8.270 nan 0.000 0.453 161 V N -0.536 119.503 119.914 0.207 0.000 2.581 161 V HA 0.016 4.136 4.120 -0.000 0.000 0.240 161 V C 0.367 176.547 176.094 0.144 0.000 1.054 161 V CA 0.752 63.162 62.300 0.182 0.000 1.076 161 V CB -0.060 31.927 31.823 0.274 0.000 0.748 161 V HN 0.010 nan 8.190 nan 0.000 0.474 162 F N 1.684 121.684 119.950 0.084 0.000 2.377 162 F HA 0.437 4.964 4.527 -0.000 0.000 0.360 162 F C 1.133 177.030 175.800 0.161 0.000 1.147 162 F CA -0.413 57.654 58.000 0.112 0.000 1.170 162 F CB 0.286 39.335 39.000 0.081 0.000 1.339 162 F HN 0.110 nan 8.300 nan 0.000 0.552 163 Q N -0.061 119.918 119.800 0.298 0.000 2.217 163 Q HA 0.094 4.434 4.340 -0.000 0.000 0.217 163 Q C -0.460 175.811 176.000 0.452 0.000 0.844 163 Q CA -0.346 55.627 55.803 0.284 0.000 0.957 163 Q CB 0.442 29.194 28.738 0.023 0.000 1.127 163 Q HN 0.520 nan 8.270 nan 0.000 0.503 164 D N 1.445 122.166 120.400 0.535 0.000 2.525 164 D HA 0.297 4.937 4.640 -0.000 0.000 0.235 164 D C 0.382 177.194 176.300 0.853 0.000 1.137 164 D CA 1.234 55.642 54.000 0.680 0.000 0.868 164 D CB 0.684 41.753 40.800 0.448 0.000 1.180 164 D HN 0.287 nan 8.370 nan 0.000 0.465 165 G N -0.281 109.001 108.800 0.804 0.000 2.352 165 G HA2 0.279 4.239 3.960 -0.000 0.000 0.303 165 G HA3 0.279 4.239 3.960 -0.000 0.000 0.303 165 G C -1.206 174.062 174.900 0.614 0.000 1.593 165 G CA -1.024 44.443 45.100 0.611 0.000 0.963 165 G HN 0.375 nan 8.290 nan 0.000 0.685 166 V N 1.305 121.401 119.914 0.304 0.000 2.555 166 V HA 0.521 4.641 4.120 -0.000 0.000 0.286 166 V C -0.358 175.902 176.094 0.277 0.000 1.044 166 V CA -0.175 62.296 62.300 0.285 0.000 1.026 166 V CB 0.287 32.174 31.823 0.106 0.000 0.981 166 V HN 0.565 nan 8.190 nan 0.000 0.480 167 Y N 3.027 123.371 120.300 0.074 0.000 2.524 167 Y HA 0.543 5.093 4.550 -0.000 0.000 0.344 167 Y C 0.278 176.209 175.900 0.052 0.000 1.012 167 Y CA -1.601 56.528 58.100 0.048 0.000 1.068 167 Y CB 1.424 39.904 38.460 0.033 0.000 1.249 167 Y HN 0.358 nan 8.280 nan 0.000 0.468 168 I N 1.928 122.603 120.570 0.174 0.000 2.634 168 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 168 I C 0.657 176.874 176.117 0.167 0.000 1.124 168 I CA 0.796 62.185 61.300 0.149 0.000 1.417 168 I CB 1.233 39.303 38.000 0.117 0.000 1.396 168 I HN 0.824 nan 8.210 nan 0.000 0.571 169 T N 5.800 120.443 114.554 0.148 0.000 3.028 169 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 169 T C 0.597 175.356 174.700 0.098 0.000 0.979 169 T CA -0.018 62.151 62.100 0.114 0.000 1.004 169 T CB 0.524 69.450 68.868 0.097 0.000 1.120 169 T HN 0.461 nan 8.240 nan 0.000 0.482 170 R N 1.577 122.142 120.500 0.109 0.000 2.534 170 R HA 0.610 4.950 4.340 -0.000 0.000 0.301 170 R C -1.182 175.155 176.300 0.062 0.000 0.961 170 R CA -0.581 55.562 56.100 0.072 0.000 0.871 170 R CB 2.059 32.388 30.300 0.049 0.000 1.170 170 R HN 0.071 nan 8.270 nan 0.000 0.446 171 K N 3.381 123.785 120.400 0.006 0.000 2.292 171 K HA 0.378 4.698 4.320 -0.000 0.000 0.257 171 K C -1.944 174.550 176.600 -0.176 0.000 0.940 171 K CA -1.711 54.507 56.287 -0.115 0.000 0.811 171 K CB 1.690 34.222 32.500 0.052 0.000 1.120 171 K HN 0.405 nan 8.250 nan 0.000 0.428 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 172 P CB 0.000 31.709 31.700 0.014 0.000 0.726