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 1kyi_1_G DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.731 174.700 0.052 0.000 1.109 1 T CA 0.000 62.127 62.100 0.044 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 T N 0.960 115.534 114.554 0.034 0.000 3.335 2 T HA 0.629 4.979 4.350 0.000 0.000 0.321 2 T C -1.356 173.324 174.700 -0.032 0.000 0.960 2 T CA -0.334 61.774 62.100 0.014 0.000 1.034 2 T CB 0.636 69.537 68.868 0.056 0.000 1.040 2 T HN 0.540 nan 8.240 nan 0.000 0.454 3 I N 3.053 123.586 120.570 -0.062 0.000 2.436 3 I HA 0.724 4.894 4.170 0.000 0.000 0.289 3 I C -0.635 175.427 176.117 -0.091 0.000 1.010 3 I CA -0.798 60.447 61.300 -0.092 0.000 1.098 3 I CB 1.962 39.898 38.000 -0.105 0.000 1.266 3 I HN 0.391 nan 8.210 nan 0.000 0.434 4 V N 5.269 125.118 119.914 -0.109 0.000 3.007 4 V HA 0.784 4.904 4.120 0.000 0.000 0.311 4 V C -1.151 174.882 176.094 -0.101 0.000 1.120 4 V CA -0.187 62.054 62.300 -0.099 0.000 0.980 4 V CB 2.487 34.247 31.823 -0.104 0.000 1.033 4 V HN 0.694 nan 8.190 nan 0.000 0.429 5 S N 3.936 119.588 115.700 -0.079 0.000 2.614 5 S HA 0.814 5.284 4.470 0.000 0.000 0.288 5 S C -1.540 173.028 174.600 -0.054 0.000 1.137 5 S CA -0.429 57.730 58.200 -0.068 0.000 0.992 5 S CB 1.566 64.735 63.200 -0.052 0.000 1.026 5 S HN 0.789 nan 8.310 nan 0.000 0.486 6 V N 5.202 125.085 119.914 -0.051 0.000 2.680 6 V HA 0.665 4.785 4.120 0.000 0.000 0.309 6 V C -0.098 175.984 176.094 -0.021 0.000 1.052 6 V CA -0.873 61.405 62.300 -0.036 0.000 0.908 6 V CB 1.940 33.740 31.823 -0.038 0.000 1.001 6 V HN 0.863 nan 8.190 nan 0.000 0.431 7 R N 4.348 124.841 120.500 -0.011 0.000 2.476 7 R HA 0.771 5.111 4.340 0.000 0.000 0.305 7 R C -0.800 175.502 176.300 0.002 0.000 0.965 7 R CA -0.677 55.422 56.100 -0.001 0.000 0.867 7 R CB 1.311 31.611 30.300 0.001 0.000 1.176 7 R HN 0.885 nan 8.270 nan 0.000 0.447 8 R N 3.592 124.097 120.500 0.007 0.000 2.563 8 R HA 0.163 4.503 4.340 0.000 0.000 0.262 8 R C -1.313 174.995 176.300 0.013 0.000 1.128 8 R CA -0.438 55.667 56.100 0.008 0.000 0.969 8 R CB 0.911 31.215 30.300 0.007 0.000 1.251 8 R HN 0.829 nan 8.270 nan 0.000 0.442 9 N N 2.410 121.116 118.700 0.011 0.000 2.756 9 N HA -0.152 4.588 4.740 0.000 0.000 0.248 9 N C 0.549 176.069 175.510 0.015 0.000 1.062 9 N CA 1.794 54.851 53.050 0.013 0.000 0.696 9 N CB -0.957 37.538 38.487 0.013 0.000 0.946 9 N HN 1.122 nan 8.380 nan 0.000 0.548 10 G N -1.669 107.140 108.800 0.015 0.000 2.187 10 G HA2 -0.357 3.603 3.960 0.000 0.000 0.261 10 G HA3 -0.357 3.603 3.960 0.000 0.000 0.261 10 G C -0.235 174.679 174.900 0.023 0.000 1.000 10 G CA 0.709 45.820 45.100 0.018 0.000 0.718 10 G HN 0.459 nan 8.290 nan 0.000 0.519 11 Q N -0.717 119.097 119.800 0.023 0.000 2.342 11 Q HA 0.686 5.026 4.340 0.000 0.000 0.267 11 Q C -0.398 175.618 176.000 0.025 0.000 1.038 11 Q CA -0.640 55.180 55.803 0.029 0.000 0.832 11 Q CB 2.613 31.372 28.738 0.035 0.000 1.323 11 Q HN 0.295 nan 8.270 nan 0.000 0.448 12 V N 2.117 122.047 119.914 0.028 0.000 2.483 12 V HA 0.530 4.650 4.120 0.000 0.000 0.297 12 V C -0.445 175.658 176.094 0.015 0.000 1.027 12 V CA -0.723 61.589 62.300 0.019 0.000 0.855 12 V CB 2.073 33.910 31.823 0.024 0.000 0.995 12 V HN 0.489 nan 8.190 nan 0.000 0.424 13 V N 5.108 125.018 119.914 -0.007 0.000 2.604 13 V HA 0.633 4.753 4.120 0.000 0.000 0.305 13 V C -0.564 175.494 176.094 -0.060 0.000 1.043 13 V CA -0.684 61.596 62.300 -0.033 0.000 0.888 13 V CB 2.354 34.138 31.823 -0.065 0.000 0.995 13 V HN 0.570 nan 8.190 nan 0.000 0.429 14 V N 3.133 123.007 119.914 -0.067 0.000 2.482 14 V HA 0.850 4.970 4.120 0.000 0.000 0.295 14 V C 0.385 176.412 176.094 -0.112 0.000 1.026 14 V CA -0.087 62.165 62.300 -0.080 0.000 0.856 14 V CB 1.692 33.486 31.823 -0.048 0.000 1.001 14 V HN 1.030 nan 8.190 nan 0.000 0.424 15 G N 2.433 111.144 108.800 -0.147 0.000 2.533 15 G HA2 0.879 4.839 3.960 0.000 0.000 0.304 15 G HA3 0.879 4.839 3.960 0.000 0.000 0.304 15 G C -0.497 174.307 174.900 -0.159 0.000 1.263 15 G CA -0.407 44.590 45.100 -0.172 0.000 0.964 15 G HN 1.110 nan 8.290 nan 0.000 0.479 16 G N -0.190 108.540 108.800 -0.117 0.000 2.673 16 G HA2 0.557 4.517 3.960 0.000 0.000 0.292 16 G HA3 0.557 4.517 3.960 0.000 0.000 0.292 16 G C -0.872 174.081 174.900 0.088 0.000 1.450 16 G CA -0.407 44.653 45.100 -0.067 0.000 0.837 16 G HN 0.772 nan 8.290 nan 0.000 0.505 17 D N -1.002 119.488 120.400 0.151 0.000 2.425 17 D HA 0.479 5.119 4.640 0.000 0.000 0.274 17 D C 0.682 177.031 176.300 0.081 0.000 1.242 17 D CA 0.052 54.197 54.000 0.242 0.000 1.060 17 D CB 1.626 42.559 40.800 0.222 0.000 1.112 17 D HN 0.853 nan 8.370 nan 0.000 0.561 18 G N -0.791 108.036 108.800 0.046 0.000 4.683 18 G HA2 0.051 4.011 3.960 0.000 0.000 0.273 18 G HA3 0.051 4.011 3.960 0.000 0.000 0.273 18 G C -0.235 174.678 174.900 0.022 0.000 1.065 18 G CA -0.354 44.755 45.100 0.015 0.000 0.837 18 G HN 0.427 nan 8.290 nan 0.000 0.526 19 Q N 1.397 121.222 119.800 0.041 0.000 2.398 19 Q HA 0.424 4.764 4.340 0.000 0.000 0.251 19 Q C -0.888 175.148 176.000 0.060 0.000 0.999 19 Q CA -0.301 55.535 55.803 0.054 0.000 0.874 19 Q CB 1.651 30.438 28.738 0.080 0.000 1.215 19 Q HN 0.041 nan 8.270 nan 0.000 0.470 20 V N 3.893 123.838 119.914 0.052 0.000 2.389 20 V HA 0.200 4.320 4.120 0.000 0.000 0.264 20 V C -0.218 175.906 176.094 0.049 0.000 1.049 20 V CA -0.278 62.050 62.300 0.047 0.000 0.932 20 V CB 0.943 32.794 31.823 0.047 0.000 1.011 20 V HN 0.761 nan 8.190 nan 0.000 0.475 21 S N 6.111 121.834 115.700 0.038 0.000 2.474 21 S HA 0.628 5.098 4.470 0.000 0.000 0.321 21 S C -0.713 173.895 174.600 0.014 0.000 1.080 21 S CA -0.675 57.563 58.200 0.062 0.000 1.106 21 S CB 1.569 64.873 63.200 0.174 0.000 0.984 21 S HN 0.563 nan 8.310 nan 0.000 0.464 22 L N 4.373 125.618 121.223 0.037 0.000 2.259 22 L HA 0.702 5.042 4.340 0.000 0.000 0.288 22 L C 0.721 177.618 176.870 0.046 0.000 1.051 22 L CA 1.375 56.228 54.840 0.021 0.000 0.824 22 L CB -0.508 41.563 42.059 0.020 0.000 1.206 22 L HN 1.121 nan 8.230 nan 0.000 0.429 23 G N 4.876 113.699 108.800 0.038 0.000 2.531 23 G HA2 -0.370 3.590 3.960 0.000 0.000 0.274 23 G HA3 -0.370 3.590 3.960 0.000 0.000 0.274 23 G C 0.521 175.526 174.900 0.176 0.000 1.159 23 G CA 0.526 45.672 45.100 0.077 0.000 0.969 23 G HN 0.750 nan 8.290 nan 0.000 0.554 24 N N 1.230 120.028 118.700 0.162 0.000 2.238 24 N HA 0.390 5.130 4.740 0.000 0.000 0.222 24 N C 0.419 176.005 175.510 0.127 0.000 1.133 24 N CA 0.625 53.791 53.050 0.193 0.000 0.854 24 N CB 0.663 39.217 38.487 0.111 0.000 1.041 24 N HN 0.853 nan 8.380 nan 0.000 0.510 25 T N -2.841 111.780 114.554 0.112 0.000 2.949 25 T HA 0.559 4.909 4.350 0.000 0.000 0.287 25 T C -0.223 174.531 174.700 0.090 0.000 1.034 25 T CA -0.699 61.446 62.100 0.076 0.000 1.018 25 T CB 1.935 70.833 68.868 0.050 0.000 1.135 25 T HN -0.309 nan 8.240 nan 0.000 0.532 26 V N 3.067 123.020 119.914 0.065 0.000 2.357 26 V HA 0.329 4.449 4.120 0.000 0.000 0.284 26 V C 1.069 177.189 176.094 0.042 0.000 1.018 26 V CA -0.710 61.629 62.300 0.064 0.000 0.841 26 V CB 1.089 32.946 31.823 0.057 0.000 0.991 26 V HN 1.088 nan 8.190 nan 0.000 0.437 27 M N 4.192 123.815 119.600 0.039 0.000 2.216 27 M HA 0.226 4.706 4.480 0.000 0.000 0.264 27 M C 0.847 177.161 176.300 0.023 0.000 1.080 27 M CA 1.628 56.944 55.300 0.027 0.000 1.153 27 M CB 0.350 32.963 32.600 0.022 0.000 1.356 27 M HN 0.481 nan 8.290 nan 0.000 0.432 28 K N -0.934 119.483 120.400 0.027 0.000 2.422 28 K HA 0.441 4.761 4.320 0.000 0.000 0.251 28 K C -0.044 176.570 176.600 0.024 0.000 0.933 28 K CA -0.169 56.132 56.287 0.023 0.000 0.798 28 K CB 1.853 34.368 32.500 0.025 0.000 1.238 28 K HN 0.168 nan 8.250 nan 0.000 0.428 29 G N 1.423 110.231 108.800 0.013 0.000 2.848 29 G HA2 -0.043 3.917 3.960 0.000 0.000 0.213 29 G HA3 -0.043 3.917 3.960 0.000 0.000 0.213 29 G C 0.143 175.040 174.900 -0.004 0.000 1.101 29 G CA -0.176 44.927 45.100 0.004 0.000 0.778 29 G HN 0.706 nan 8.290 nan 0.000 0.536 30 N N 0.754 119.455 118.700 0.002 0.000 2.380 30 N HA 0.497 5.237 4.740 0.000 0.000 0.255 30 N C 0.396 175.914 175.510 0.013 0.000 1.158 30 N CA -0.161 52.889 53.050 0.000 0.000 0.878 30 N CB 0.637 39.124 38.487 0.001 0.000 1.138 30 N HN 0.178 nan 8.380 nan 0.000 0.509 31 A N 1.056 123.887 122.820 0.019 0.000 2.425 31 A HA 0.304 4.624 4.320 0.000 0.000 0.249 31 A C 0.322 177.908 177.584 0.003 0.000 1.084 31 A CA -0.557 51.499 52.037 0.031 0.000 0.781 31 A CB 0.321 19.349 19.000 0.045 0.000 1.019 31 A HN 0.412 nan 8.150 nan 0.000 0.490 32 R N 2.473 122.977 120.500 0.005 0.000 2.287 32 R HA 0.182 4.522 4.340 0.000 0.000 0.327 32 R C -0.148 176.031 176.300 -0.202 0.000 1.109 32 R CA -0.240 55.827 56.100 -0.054 0.000 1.013 32 R CB 0.746 31.038 30.300 -0.013 0.000 1.126 32 R HN 0.700 nan 8.270 nan 0.000 0.503 33 K N 1.047 121.263 120.400 -0.306 0.000 2.404 33 K HA 0.130 4.450 4.320 0.000 0.000 0.194 33 K C 0.121 176.207 176.600 -0.857 0.000 1.023 33 K CA 0.260 56.130 56.287 -0.695 0.000 1.094 33 K CB 0.664 32.883 32.500 -0.468 0.000 0.841 33 K HN 0.169 nan 8.250 nan 0.000 0.523 34 V N 1.952 121.586 119.914 -0.467 0.000 2.577 34 V HA 0.361 4.481 4.120 0.000 0.000 0.303 34 V C -0.496 175.503 176.094 -0.159 0.000 1.042 34 V CA -0.910 61.206 62.300 -0.307 0.000 0.872 34 V CB 1.857 33.578 31.823 -0.170 0.000 0.998 34 V HN 0.182 nan 8.190 nan 0.000 0.423 35 R N 3.196 123.665 120.500 -0.052 0.000 2.836 35 R HA 0.685 5.025 4.340 0.000 0.000 0.269 35 R C -1.028 175.392 176.300 0.200 0.000 1.010 35 R CA -1.134 55.014 56.100 0.080 0.000 0.930 35 R CB 2.741 33.092 30.300 0.085 0.000 1.218 35 R HN 0.571 nan 8.270 nan 0.000 0.473 36 R N 1.151 121.766 120.500 0.193 0.000 2.349 36 R HA 0.485 4.825 4.340 0.000 0.000 0.299 36 R C -0.337 176.101 176.300 0.229 0.000 1.027 36 R CA -0.430 55.783 56.100 0.188 0.000 0.958 36 R CB 0.803 31.179 30.300 0.126 0.000 1.047 36 R HN 0.309 nan 8.270 nan 0.000 0.468 37 L N 1.403 122.754 121.223 0.214 0.000 2.256 37 L HA 0.367 4.707 4.340 0.000 0.000 0.261 37 L C -0.144 176.842 176.870 0.193 0.000 1.022 37 L CA -1.226 53.721 54.840 0.179 0.000 0.828 37 L CB 0.824 42.976 42.059 0.155 0.000 1.374 37 L HN 0.626 nan 8.230 nan 0.000 0.436 38 Y N 3.583 123.880 120.300 -0.004 0.000 2.984 38 Y HA -0.350 4.200 4.550 0.000 0.000 0.193 38 Y C 0.224 176.127 175.900 0.005 0.000 1.413 38 Y CA 0.410 58.499 58.100 -0.019 0.000 0.832 38 Y CB -0.998 37.437 38.460 -0.041 0.000 1.314 38 Y HN 0.758 nan 8.280 nan 0.000 0.386 39 N N 1.746 120.347 118.700 -0.165 0.000 2.696 39 N HA -0.194 4.546 4.740 0.000 0.000 0.256 39 N C 0.927 176.406 175.510 -0.052 0.000 1.031 39 N CA 1.637 54.587 53.050 -0.167 0.000 0.730 39 N CB -1.337 36.949 38.487 -0.335 0.000 0.894 39 N HN 1.410 nan 8.380 nan 0.000 0.544 40 G N -1.125 107.689 108.800 0.024 0.000 2.320 40 G HA2 -0.379 3.581 3.960 0.000 0.000 0.291 40 G HA3 -0.379 3.581 3.960 0.000 0.000 0.291 40 G C 0.966 175.910 174.900 0.074 0.000 0.994 40 G CA 1.889 47.024 45.100 0.058 0.000 0.760 40 G HN 1.039 nan 8.290 nan 0.000 0.514 41 K N -1.258 119.200 120.400 0.098 0.000 2.387 41 K HA 0.711 5.031 4.320 0.000 0.000 0.198 41 K C 0.661 177.355 176.600 0.156 0.000 1.022 41 K CA 0.887 57.248 56.287 0.124 0.000 1.128 41 K CB 0.699 33.286 32.500 0.146 0.000 0.853 41 K HN 1.735 nan 8.250 nan 0.000 0.523 42 V N 0.265 120.279 119.914 0.167 0.000 2.817 42 V HA 0.577 4.697 4.120 0.000 0.000 0.303 42 V C -1.659 174.539 176.094 0.174 0.000 1.151 42 V CA -1.076 61.328 62.300 0.173 0.000 0.929 42 V CB 1.721 33.669 31.823 0.209 0.000 1.030 42 V HN 0.282 nan 8.190 nan 0.000 0.427 43 L N 5.859 127.168 121.223 0.144 0.000 2.325 43 L HA 0.951 5.291 4.340 0.000 0.000 0.279 43 L C 0.272 177.229 176.870 0.146 0.000 1.054 43 L CA -0.316 54.602 54.840 0.129 0.000 0.804 43 L CB 1.670 43.773 42.059 0.073 0.000 1.200 43 L HN 0.890 nan 8.230 nan 0.000 0.436 44 A N 1.583 124.510 122.820 0.178 0.000 2.427 44 A HA 0.804 5.124 4.320 0.000 0.000 0.298 44 A C -0.430 177.217 177.584 0.105 0.000 1.036 44 A CA -0.339 51.822 52.037 0.208 0.000 0.701 44 A CB 1.734 21.018 19.000 0.474 0.000 1.250 44 A HN 0.764 nan 8.150 nan 0.000 0.412 45 G N 0.872 109.685 108.800 0.021 0.000 2.566 45 G HA2 0.758 4.718 3.960 0.000 0.000 0.311 45 G HA3 0.758 4.718 3.960 0.000 0.000 0.311 45 G C -0.925 173.932 174.900 -0.072 0.000 1.322 45 G CA -0.593 44.403 45.100 -0.175 0.000 0.969 45 G HN 1.162 nan 8.290 nan 0.000 0.490 46 F N 0.411 120.276 119.950 -0.141 0.000 2.556 46 F HA 0.890 5.417 4.527 0.000 0.000 0.314 46 F C 0.053 175.795 175.800 -0.096 0.000 1.106 46 F CA -1.610 56.314 58.000 -0.126 0.000 0.911 46 F CB 1.714 40.609 39.000 -0.175 0.000 1.190 46 F HN 0.695 nan 8.300 nan 0.000 0.448 47 A N 1.543 124.439 122.820 0.126 0.000 2.389 47 A HA 1.037 5.357 4.320 0.000 0.000 0.293 47 A C 0.269 177.896 177.584 0.072 0.000 1.186 47 A CA -0.566 51.508 52.037 0.061 0.000 0.828 47 A CB 0.813 19.813 19.000 -0.000 0.000 1.369 47 A HN 2.388 nan 8.150 nan 0.000 0.446 48 G N -1.506 107.311 108.800 0.029 0.000 2.582 48 G HA2 0.429 4.389 3.960 0.000 0.000 0.222 48 G HA3 0.429 4.389 3.960 0.000 0.000 0.222 48 G C 0.408 175.325 174.900 0.028 0.000 1.311 48 G CA -0.016 45.091 45.100 0.011 0.000 0.915 48 G HN 2.058 nan 8.290 nan 0.000 0.528 49 G N -0.365 108.446 108.800 0.019 0.000 2.398 49 G HA2 0.540 4.500 3.960 0.000 0.000 0.246 49 G HA3 0.540 4.500 3.960 0.000 0.000 0.246 49 G C 1.523 176.473 174.900 0.084 0.000 1.289 49 G CA 1.298 46.416 45.100 0.030 0.000 0.869 49 G HN 2.070 nan 8.290 nan 0.000 0.543 50 T N 1.420 116.035 114.554 0.102 0.000 2.536 50 T HA -0.330 4.020 4.350 0.000 0.000 0.263 50 T C 2.599 177.422 174.700 0.207 0.000 1.115 50 T CA 2.516 64.727 62.100 0.184 0.000 1.180 50 T CB -0.813 68.122 68.868 0.112 0.000 0.864 50 T HN 0.945 nan 8.240 nan 0.000 0.419 51 A N 2.428 125.303 122.820 0.092 0.000 1.859 51 A HA -0.201 4.119 4.320 0.000 0.000 0.217 51 A C 2.203 179.857 177.584 0.118 0.000 1.198 51 A CA 2.397 54.480 52.037 0.076 0.000 0.629 51 A CB -1.360 17.656 19.000 0.026 0.000 0.830 51 A HN 0.613 nan 8.150 nan 0.000 0.446 52 D N -0.281 120.170 120.400 0.085 0.000 2.123 52 D HA -0.053 4.587 4.640 0.000 0.000 0.196 52 D C 2.250 178.587 176.300 0.063 0.000 0.992 52 D CA 1.648 55.695 54.000 0.078 0.000 0.833 52 D CB -0.443 40.390 40.800 0.056 0.000 0.954 52 D HN 0.445 nan 8.370 nan 0.000 0.455 53 A N 0.067 122.915 122.820 0.047 0.000 1.873 53 A HA -0.227 4.093 4.320 0.000 0.000 0.218 53 A C 2.121 179.516 177.584 -0.315 0.000 1.193 53 A CA 1.355 53.347 52.037 -0.076 0.000 0.629 53 A CB -1.148 17.879 19.000 0.046 0.000 0.826 53 A HN 0.191 nan 8.150 nan 0.000 0.447 54 F N 0.535 120.289 119.950 -0.326 0.000 2.075 54 F HA -0.176 4.351 4.527 0.000 0.000 0.297 54 F C 3.096 178.865 175.800 -0.052 0.000 1.113 54 F CA 2.133 59.957 58.000 -0.294 0.000 1.218 54 F CB -0.871 38.031 39.000 -0.162 0.000 0.984 54 F HN 0.392 nan 8.300 nan 0.000 0.472 55 T N -0.527 114.130 114.554 0.172 0.000 2.788 55 T HA -0.203 4.147 4.350 0.000 0.000 0.268 55 T C 2.159 176.936 174.700 0.129 0.000 1.044 55 T CA 1.269 63.453 62.100 0.141 0.000 1.139 55 T CB -0.674 68.265 68.868 0.118 0.000 0.867 55 T HN 0.256 nan 8.240 nan 0.000 0.454 56 L N -0.563 120.731 121.223 0.118 0.000 2.131 56 L HA 0.065 4.405 4.340 0.000 0.000 0.210 56 L C 2.215 179.173 176.870 0.147 0.000 1.092 56 L CA 1.955 56.888 54.840 0.156 0.000 0.759 56 L CB -0.845 41.278 42.059 0.108 0.000 0.903 56 L HN 0.456 nan 8.230 nan 0.000 0.435 57 F N 1.090 120.964 119.950 -0.128 0.000 2.118 57 F HA -0.175 4.352 4.527 0.000 0.000 0.293 57 F C 2.339 178.145 175.800 0.009 0.000 1.102 57 F CA 1.502 59.423 58.000 -0.133 0.000 1.247 57 F CB -0.086 38.611 39.000 -0.503 0.000 1.017 57 F HN 0.038 nan 8.300 nan 0.000 0.475 58 E N 0.272 120.493 120.200 0.035 0.000 2.209 58 E HA -0.210 4.140 4.350 0.000 0.000 0.196 58 E C 1.972 178.537 176.600 -0.059 0.000 0.993 58 E CA 1.167 57.541 56.400 -0.045 0.000 0.819 58 E CB -0.186 29.579 29.700 0.109 0.000 0.745 58 E HN 0.335 nan 8.360 nan 0.000 0.477 59 L N -0.598 120.631 121.223 0.011 0.000 2.044 59 L HA -0.078 4.262 4.340 0.000 0.000 0.205 59 L C 1.922 178.800 176.870 0.013 0.000 1.075 59 L CA 1.343 56.188 54.840 0.009 0.000 0.747 59 L CB -0.484 41.600 42.059 0.042 0.000 0.903 59 L HN 0.156 nan 8.230 nan 0.000 0.435 60 F N 0.441 120.324 119.950 -0.112 0.000 2.269 60 F HA -0.201 4.326 4.527 0.000 0.000 0.301 60 F C 2.431 178.122 175.800 -0.181 0.000 1.082 60 F CA 1.639 59.566 58.000 -0.121 0.000 1.360 60 F CB -0.072 38.874 39.000 -0.091 0.000 1.041 60 F HN 0.288 nan 8.300 nan 0.000 0.512 61 E N 0.436 120.509 120.200 -0.211 0.000 2.028 61 E HA -0.219 4.131 4.350 0.000 0.000 0.191 61 E C 2.589 179.045 176.600 -0.240 0.000 0.988 61 E CA 1.835 58.057 56.400 -0.296 0.000 0.799 61 E CB -0.241 29.266 29.700 -0.323 0.000 0.755 61 E HN 0.317 nan 8.360 nan 0.000 0.447 62 R N 0.988 121.388 120.500 -0.166 0.000 2.127 62 R HA -0.159 4.181 4.340 0.000 0.000 0.238 62 R C 2.084 178.299 176.300 -0.142 0.000 1.134 62 R CA 1.993 58.023 56.100 -0.117 0.000 0.975 62 R CB -1.063 29.189 30.300 -0.080 0.000 0.865 62 R HN 0.053 nan 8.270 nan 0.000 0.447 63 K N 0.253 120.519 120.400 -0.222 0.000 2.025 63 K HA 0.171 4.491 4.320 0.000 0.000 0.207 63 K C 2.124 178.525 176.600 -0.332 0.000 1.049 63 K CA 1.073 57.199 56.287 -0.268 0.000 0.933 63 K CB -0.346 31.939 32.500 -0.359 0.000 0.714 63 K HN 0.362 nan 8.250 nan 0.000 0.438 64 L N 0.919 121.823 121.223 -0.532 0.000 2.043 64 L HA -0.241 4.099 4.340 0.000 0.000 0.212 64 L C 2.122 178.748 176.870 -0.408 0.000 1.075 64 L CA 1.434 55.928 54.840 -0.577 0.000 0.752 64 L CB -0.411 41.266 42.059 -0.637 0.000 0.891 64 L HN 0.330 nan 8.230 nan 0.000 0.432 65 E N -0.350 119.728 120.200 -0.203 0.000 2.077 65 E HA -0.221 4.129 4.350 0.000 0.000 0.193 65 E C 2.100 178.669 176.600 -0.052 0.000 0.989 65 E CA 1.346 57.718 56.400 -0.047 0.000 0.800 65 E CB -0.187 29.509 29.700 -0.005 0.000 0.746 65 E HN 0.533 nan 8.360 nan 0.000 0.452 66 M N -0.137 119.450 119.600 -0.023 0.000 2.619 66 M HA -0.074 4.406 4.480 0.000 0.000 0.251 66 M C 0.194 176.417 176.300 -0.127 0.000 1.106 66 M CA 0.830 56.122 55.300 -0.014 0.000 1.086 66 M CB 0.083 32.714 32.600 0.052 0.000 1.465 66 M HN 0.005 nan 8.290 nan 0.000 0.506 67 H N -0.382 118.536 119.070 -0.254 0.000 2.587 67 H HA 0.256 4.812 4.556 0.000 0.000 0.245 67 H C -0.339 174.672 175.328 -0.528 0.000 1.238 67 H CA -0.431 55.440 56.048 -0.296 0.000 0.963 67 H CB -0.251 29.377 29.762 -0.224 0.000 1.904 67 H HN 0.202 nan 8.280 nan 0.000 0.584 68 Q N -0.003 119.572 119.800 -0.375 0.000 2.436 68 Q HA -0.275 4.065 4.340 0.000 0.000 0.264 68 Q C 1.186 176.765 176.000 -0.701 0.000 1.093 68 Q CA 0.853 56.398 55.803 -0.430 0.000 0.994 68 Q CB -1.754 26.705 28.738 -0.464 0.000 1.434 68 Q HN 0.876 nan 8.270 nan 0.000 0.520 69 G N -0.112 108.089 108.800 -1.000 0.000 2.168 69 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 69 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 69 G C -0.173 174.498 174.900 -0.382 0.000 0.997 69 G CA 0.377 44.852 45.100 -1.041 0.000 0.708 69 G HN 0.586 nan 8.290 nan 0.000 0.520 70 H N 0.506 119.449 119.070 -0.213 0.000 3.145 70 H HA 0.173 4.729 4.556 0.000 0.000 0.263 70 H C 1.604 176.868 175.328 -0.105 0.000 1.057 70 H CA -0.161 55.827 56.048 -0.099 0.000 1.477 70 H CB 0.865 30.602 29.762 -0.041 0.000 1.529 70 H HN 0.150 nan 8.280 nan 0.000 0.508 71 L N 4.181 125.452 121.223 0.080 0.000 1.971 71 L HA -0.211 4.129 4.340 0.000 0.000 0.215 71 L C 2.061 179.015 176.870 0.141 0.000 1.072 71 L CA 1.562 56.479 54.840 0.128 0.000 0.758 71 L CB -0.456 41.695 42.059 0.154 0.000 0.889 71 L HN 0.501 nan 8.230 nan 0.000 0.433 72 L N 0.492 121.772 121.223 0.096 0.000 1.989 72 L HA -0.286 4.054 4.340 0.000 0.000 0.211 72 L C 2.661 179.562 176.870 0.052 0.000 1.071 72 L CA 2.255 57.136 54.840 0.069 0.000 0.749 72 L CB -0.866 41.212 42.059 0.032 0.000 0.890 72 L HN 0.428 nan 8.230 nan 0.000 0.431 73 K N -0.937 119.489 120.400 0.043 0.000 2.057 73 K HA -0.133 4.187 4.320 0.000 0.000 0.206 73 K C 2.074 178.610 176.600 -0.106 0.000 1.050 73 K CA 1.582 57.876 56.287 0.011 0.000 0.935 73 K CB 0.104 32.661 32.500 0.095 0.000 0.715 73 K HN 0.213 nan 8.250 nan 0.000 0.439 74 S N 0.714 116.313 115.700 -0.169 0.000 2.359 74 S HA -0.168 4.302 4.470 0.000 0.000 0.224 74 S C 2.008 176.571 174.600 -0.062 0.000 1.035 74 S CA 1.182 59.176 58.200 -0.343 0.000 1.018 74 S CB -0.381 62.507 63.200 -0.519 0.000 0.876 74 S HN 0.538 nan 8.310 nan 0.000 0.448 75 A N 1.458 124.395 122.820 0.194 0.000 1.859 75 A HA -0.127 4.193 4.320 0.000 0.000 0.217 75 A C 2.370 180.030 177.584 0.126 0.000 1.198 75 A CA 2.039 54.244 52.037 0.280 0.000 0.629 75 A CB -1.254 17.867 19.000 0.202 0.000 0.830 75 A HN 0.337 nan 8.150 nan 0.000 0.446 76 V N 0.213 120.165 119.914 0.063 0.000 2.282 76 V HA -0.274 3.846 4.120 0.000 0.000 0.249 76 V C 2.631 178.738 176.094 0.022 0.000 1.057 76 V CA 2.297 64.622 62.300 0.042 0.000 1.032 76 V CB -0.878 30.960 31.823 0.025 0.000 0.645 76 V HN 0.522 nan 8.190 nan 0.000 0.447 77 E N -0.185 119.988 120.200 -0.045 0.000 2.097 77 E HA -0.233 4.117 4.350 0.000 0.000 0.196 77 E C 2.099 178.672 176.600 -0.045 0.000 1.000 77 E CA 1.448 57.800 56.400 -0.080 0.000 0.804 77 E CB -0.478 29.067 29.700 -0.259 0.000 0.740 77 E HN 0.491 nan 8.360 nan 0.000 0.454 78 L N 0.619 121.834 121.223 -0.014 0.000 2.056 78 L HA -0.002 4.338 4.340 0.000 0.000 0.207 78 L C 2.157 179.105 176.870 0.131 0.000 1.078 78 L CA 2.121 56.979 54.840 0.030 0.000 0.749 78 L CB -0.974 41.170 42.059 0.141 0.000 0.901 78 L HN 0.025 nan 8.230 nan 0.000 0.433 79 A N -0.355 122.588 122.820 0.206 0.000 1.908 79 A HA -0.261 4.059 4.320 0.000 0.000 0.218 79 A C 2.283 180.006 177.584 0.231 0.000 1.181 79 A CA 1.994 54.208 52.037 0.295 0.000 0.627 79 A CB -0.632 18.472 19.000 0.172 0.000 0.818 79 A HN 0.518 nan 8.150 nan 0.000 0.445 80 K N -0.319 120.146 120.400 0.108 0.000 2.519 80 K HA -0.099 4.221 4.320 0.000 0.000 0.196 80 K C 0.074 176.686 176.600 0.019 0.000 1.041 80 K CA 1.000 57.325 56.287 0.063 0.000 0.954 80 K CB -0.057 32.461 32.500 0.031 0.000 0.774 80 K HN 0.347 nan 8.250 nan 0.000 0.480 81 D N -1.339 119.035 120.400 -0.044 0.000 2.358 81 D HA -0.004 4.636 4.640 0.000 0.000 0.224 81 D C 0.588 176.721 176.300 -0.278 0.000 1.123 81 D CA 0.263 54.147 54.000 -0.194 0.000 0.833 81 D CB 0.219 40.824 40.800 -0.326 0.000 0.946 81 D HN 0.258 nan 8.370 nan 0.000 0.505 82 W N -0.196 121.105 121.300 0.003 0.000 3.520 82 W HA 0.141 4.801 4.660 0.000 0.000 0.223 82 W C 0.609 177.129 176.519 0.002 0.000 1.110 82 W CA -0.230 57.117 57.345 0.002 0.000 1.552 82 W CB 0.160 29.622 29.460 0.002 0.000 0.775 82 W HN -0.149 nan 8.180 nan 0.000 0.794 83 R N 1.495 122.131 120.500 0.227 0.000 4.624 83 R HA 0.098 4.438 4.340 0.000 0.000 0.214 83 R C 0.341 176.688 176.300 0.078 0.000 2.026 83 R CA 0.584 56.762 56.100 0.131 0.000 1.676 83 R CB -0.613 29.749 30.300 0.103 0.000 1.291 83 R HN -0.053 nan 8.270 nan 0.000 0.739 84 T N -5.583 109.012 114.554 0.069 0.000 2.654 84 T HA 0.262 4.612 4.350 0.000 0.000 0.289 84 T C 0.403 175.124 174.700 0.034 0.000 1.062 84 T CA -0.946 61.176 62.100 0.037 0.000 1.041 84 T CB 1.087 69.964 68.868 0.015 0.000 1.417 84 T HN -0.080 nan 8.240 nan 0.000 0.510 85 D N 0.609 121.021 120.400 0.020 0.000 2.088 85 D HA -0.029 4.611 4.640 0.000 0.000 0.191 85 D C 0.709 177.019 176.300 0.017 0.000 0.992 85 D CA 1.057 55.068 54.000 0.017 0.000 0.831 85 D CB -0.084 40.721 40.800 0.009 0.000 0.973 85 D HN 0.238 nan 8.370 nan 0.000 0.447 86 R N 1.579 122.083 120.500 0.005 0.000 2.441 86 R HA 0.476 4.816 4.340 0.000 0.000 0.300 86 R C -0.135 176.163 176.300 -0.004 0.000 1.284 86 R CA -0.327 55.772 56.100 -0.001 0.000 1.069 86 R CB -0.362 29.929 30.300 -0.015 0.000 1.087 86 R HN 0.146 nan 8.270 nan 0.000 0.519 87 A N 2.734 125.569 122.820 0.025 0.000 2.567 87 A HA -0.073 4.247 4.320 0.000 0.000 0.236 87 A C 1.326 178.904 177.584 -0.009 0.000 1.088 87 A CA 0.084 52.154 52.037 0.056 0.000 0.776 87 A CB 0.342 19.401 19.000 0.099 0.000 1.033 87 A HN 0.835 nan 8.150 nan 0.000 0.513 88 L N -0.308 120.891 121.223 -0.041 0.000 2.388 88 L HA 0.322 4.662 4.340 0.000 0.000 0.209 88 L C 0.952 177.829 176.870 0.012 0.000 1.061 88 L CA 0.816 55.529 54.840 -0.212 0.000 0.834 88 L CB 0.024 41.572 42.059 -0.852 0.000 1.029 88 L HN 0.948 nan 8.230 nan 0.000 0.473 89 R N 0.520 121.170 120.500 0.251 0.000 8.442 89 R HA -0.069 4.271 4.340 0.000 0.000 0.254 89 R C -0.827 175.735 176.300 0.436 0.000 0.801 89 R CA 0.518 56.773 56.100 0.259 0.000 2.064 89 R CB -0.877 29.516 30.300 0.154 0.000 1.182 89 R HN -0.029 nan 8.270 nan 0.000 1.003 90 K N 5.215 125.766 120.400 0.251 0.000 2.447 90 K HA 0.328 4.648 4.320 0.000 0.000 0.281 90 K C 0.058 176.705 176.600 0.078 0.000 1.031 90 K CA 0.481 56.824 56.287 0.093 0.000 1.019 90 K CB 0.239 32.736 32.500 -0.006 0.000 0.918 90 K HN 0.376 nan 8.250 nan 0.000 0.476 91 L N 2.324 123.560 121.223 0.022 0.000 2.296 91 L HA 0.287 4.627 4.340 0.000 0.000 0.286 91 L C 0.826 177.670 176.870 -0.043 0.000 1.023 91 L CA -0.630 54.233 54.840 0.038 0.000 0.812 91 L CB 2.030 44.159 42.059 0.117 0.000 1.223 91 L HN 0.834 nan 8.230 nan 0.000 0.421 92 E N 3.766 123.956 120.200 -0.017 0.000 1.852 92 E HA 0.440 4.790 4.350 0.000 0.000 0.276 92 E C -0.893 175.693 176.600 -0.023 0.000 1.163 92 E CA -0.182 56.197 56.400 -0.034 0.000 1.117 92 E CB 0.346 30.033 29.700 -0.022 0.000 1.124 92 E HN 0.671 nan 8.360 nan 0.000 0.458 93 A N 3.744 126.540 122.820 -0.040 0.000 2.594 93 A HA 0.537 4.857 4.320 0.000 0.000 0.296 93 A C -1.043 176.518 177.584 -0.038 0.000 1.056 93 A CA -0.739 51.289 52.037 -0.015 0.000 0.693 93 A CB 1.321 20.330 19.000 0.015 0.000 1.278 93 A HN 0.420 nan 8.150 nan 0.000 0.408 94 M N 1.617 121.207 119.600 -0.016 0.000 2.662 94 M HA 0.651 5.131 4.480 0.000 0.000 0.310 94 M C -1.113 175.191 176.300 0.007 0.000 1.204 94 M CA -0.518 54.761 55.300 -0.035 0.000 0.891 94 M CB 2.047 34.617 32.600 -0.050 0.000 1.732 94 M HN 0.617 nan 8.290 nan 0.000 0.467 95 L N 1.826 123.033 121.223 -0.028 0.000 2.333 95 L HA 0.675 5.015 4.340 0.000 0.000 0.263 95 L C -1.139 175.692 176.870 -0.065 0.000 1.014 95 L CA -0.868 53.966 54.840 -0.010 0.000 0.820 95 L CB 2.682 44.702 42.059 -0.066 0.000 1.352 95 L HN 0.631 nan 8.230 nan 0.000 0.421 96 I N 2.761 123.301 120.570 -0.050 0.000 2.439 96 I HA 0.384 4.554 4.170 0.000 0.000 0.285 96 I C -0.611 175.465 176.117 -0.069 0.000 1.021 96 I CA -0.769 60.489 61.300 -0.069 0.000 1.091 96 I CB 2.055 40.021 38.000 -0.056 0.000 1.242 96 I HN 0.256 nan 8.210 nan 0.000 0.439 97 V N 3.254 123.103 119.914 -0.108 0.000 2.769 97 V HA 1.039 5.159 4.120 0.000 0.000 0.312 97 V C -0.410 175.681 176.094 -0.004 0.000 1.061 97 V CA -0.422 61.831 62.300 -0.079 0.000 0.931 97 V CB 1.710 33.369 31.823 -0.274 0.000 1.010 97 V HN 0.819 nan 8.190 nan 0.000 0.433 98 A N 3.078 125.930 122.820 0.054 0.000 2.566 98 A HA 0.829 5.149 4.320 0.000 0.000 0.297 98 A C -1.324 176.314 177.584 0.089 0.000 1.059 98 A CA -0.170 51.903 52.037 0.060 0.000 0.691 98 A CB 1.808 20.826 19.000 0.031 0.000 1.282 98 A HN 1.336 nan 8.150 nan 0.000 0.401 99 D N 0.713 121.165 120.400 0.087 0.000 2.614 99 D HA 0.616 5.256 4.640 0.000 0.000 0.264 99 D C 1.023 177.366 176.300 0.071 0.000 1.092 99 D CA 0.239 54.295 54.000 0.093 0.000 1.071 99 D CB 0.322 41.189 40.800 0.112 0.000 1.443 99 D HN 0.620 nan 8.370 nan 0.000 0.528 100 E N -0.306 119.936 120.200 0.070 0.000 2.108 100 E HA -0.263 4.087 4.350 0.000 0.000 0.203 100 E C 2.066 178.693 176.600 0.046 0.000 1.022 100 E CA 3.755 60.188 56.400 0.055 0.000 0.823 100 E CB -1.484 28.250 29.700 0.057 0.000 0.744 100 E HN 0.764 nan 8.360 nan 0.000 0.456 101 K N 0.076 120.505 120.400 0.049 0.000 2.044 101 K HA 0.146 4.466 4.320 0.000 0.000 0.204 101 K C 1.450 178.069 176.600 0.032 0.000 1.045 101 K CA 1.205 57.514 56.287 0.037 0.000 0.951 101 K CB 0.250 32.771 32.500 0.035 0.000 0.738 101 K HN 0.421 nan 8.250 nan 0.000 0.443 102 E N -0.470 119.754 120.200 0.040 0.000 2.281 102 E HA 0.578 4.928 4.350 0.000 0.000 0.262 102 E C -1.263 175.357 176.600 0.033 0.000 0.933 102 E CA -0.746 55.674 56.400 0.033 0.000 0.809 102 E CB 2.083 31.805 29.700 0.036 0.000 1.242 102 E HN 0.224 nan 8.360 nan 0.000 0.418 103 S N 0.882 116.593 115.700 0.018 0.000 2.532 103 S HA 0.657 5.127 4.470 0.000 0.000 0.299 103 S C -1.108 173.489 174.600 -0.004 0.000 1.105 103 S CA -0.563 57.641 58.200 0.006 0.000 1.018 103 S CB 1.079 64.277 63.200 -0.003 0.000 1.021 103 S HN 0.244 nan 8.310 nan 0.000 0.483 104 L N 2.603 123.814 121.223 -0.019 0.000 2.415 104 L HA 0.667 5.007 4.340 0.000 0.000 0.256 104 L C -1.255 175.575 176.870 -0.066 0.000 1.010 104 L CA -0.532 54.287 54.840 -0.035 0.000 0.826 104 L CB 2.029 44.072 42.059 -0.026 0.000 1.405 104 L HN 0.756 nan 8.230 nan 0.000 0.410 105 I N 3.005 123.535 120.570 -0.066 0.000 2.439 105 I HA 0.542 4.712 4.170 0.000 0.000 0.285 105 I C -1.375 174.689 176.117 -0.087 0.000 1.021 105 I CA -0.333 60.918 61.300 -0.081 0.000 1.091 105 I CB 1.021 38.983 38.000 -0.064 0.000 1.242 105 I HN 0.475 nan 8.210 nan 0.000 0.439 106 I N 6.745 127.245 120.570 -0.117 0.000 2.412 106 I HA 0.410 4.580 4.170 0.000 0.000 0.296 106 I C 0.443 176.494 176.117 -0.109 0.000 0.987 106 I CA -0.384 60.852 61.300 -0.107 0.000 1.180 106 I CB 2.221 40.132 38.000 -0.148 0.000 1.340 106 I HN 0.591 nan 8.210 nan 0.000 0.455 107 T N 0.835 115.307 114.554 -0.137 0.000 2.927 107 T HA 0.451 4.801 4.350 0.000 0.000 0.286 107 T C 0.797 175.275 174.700 -0.370 0.000 1.040 107 T CA -0.533 61.449 62.100 -0.198 0.000 1.010 107 T CB 1.718 70.468 68.868 -0.198 0.000 1.177 107 T HN 0.688 nan 8.240 nan 0.000 0.546 108 G N -0.046 108.500 108.800 -0.424 0.000 3.262 108 G HA2 0.294 4.254 3.960 0.000 0.000 0.228 108 G HA3 0.294 4.254 3.960 0.000 0.000 0.228 108 G C 0.977 175.129 174.900 -1.247 0.000 1.197 108 G CA 0.138 44.821 45.100 -0.696 0.000 0.819 108 G HN 0.939 nan 8.290 nan 0.000 0.531 109 I N -3.879 116.008 120.570 -1.138 0.000 4.225 109 I HA 0.485 4.655 4.170 0.000 0.000 0.327 109 I C 0.734 176.323 176.117 -0.880 0.000 1.422 109 I CA -0.291 60.369 61.300 -1.068 0.000 1.150 109 I CB 0.255 37.982 38.000 -0.455 0.000 1.192 109 I HN 0.044 nan 8.210 nan 0.000 0.440 110 G N 3.489 111.738 108.800 -0.918 0.000 3.273 110 G HA2 -0.012 3.948 3.960 0.000 0.000 0.325 110 G HA3 -0.012 3.948 3.960 0.000 0.000 0.325 110 G C -1.063 173.813 174.900 -0.040 0.000 0.960 110 G CA 0.110 45.152 45.100 -0.097 0.000 0.808 110 G HN 0.960 nan 8.290 nan 0.000 0.387 111 D N -1.321 119.061 120.400 -0.030 0.000 2.334 111 D HA 0.394 5.034 4.640 0.000 0.000 0.182 111 D C -0.232 176.054 176.300 -0.023 0.000 1.157 111 D CA -0.044 53.944 54.000 -0.021 0.000 0.807 111 D CB 0.307 41.074 40.800 -0.055 0.000 2.649 111 D HN 1.538 nan 8.370 nan 0.000 0.494 112 V N -0.457 119.458 119.914 0.001 0.000 2.539 112 V HA 0.909 5.029 4.120 0.000 0.000 0.292 112 V C -0.621 175.463 176.094 -0.016 0.000 1.045 112 V CA -0.463 61.833 62.300 -0.006 0.000 0.945 112 V CB 1.588 33.423 31.823 0.019 0.000 0.993 112 V HN 0.507 nan 8.190 nan 0.000 0.464 113 V N 5.176 125.073 119.914 -0.028 0.000 2.656 113 V HA 0.502 4.622 4.120 0.000 0.000 0.307 113 V C -0.093 175.987 176.094 -0.024 0.000 1.051 113 V CA -0.533 61.751 62.300 -0.027 0.000 0.893 113 V CB 1.588 33.389 31.823 -0.037 0.000 0.999 113 V HN 1.047 nan 8.190 nan 0.000 0.426 114 Q N 3.650 123.440 119.800 -0.018 0.000 2.214 114 Q HA 0.474 4.814 4.340 0.000 0.000 0.251 114 Q C -2.354 173.635 176.000 -0.018 0.000 0.936 114 Q CA -1.648 54.146 55.803 -0.015 0.000 0.894 114 Q CB 1.680 30.413 28.738 -0.008 0.000 1.252 114 Q HN 0.511 nan 8.270 nan 0.000 0.448 115 P HA 0.034 nan 4.420 nan 0.000 0.274 115 P C -0.636 176.655 177.300 -0.016 0.000 1.260 115 P CA -0.251 62.837 63.100 -0.020 0.000 0.793 115 P CB 0.671 32.360 31.700 -0.018 0.000 1.048 116 E N -0.423 119.767 120.200 -0.017 0.000 2.359 116 E HA 0.189 4.539 4.350 0.000 0.000 0.255 116 E C 1.881 178.474 176.600 -0.011 0.000 1.191 116 E CA -0.065 56.327 56.400 -0.014 0.000 0.952 116 E CB 0.163 29.855 29.700 -0.014 0.000 1.152 116 E HN 0.493 nan 8.360 nan 0.000 0.496 117 E N 1.256 121.451 120.200 -0.009 0.000 2.113 117 E HA -0.334 4.016 4.350 0.000 0.000 0.210 117 E C 1.386 177.982 176.600 -0.007 0.000 1.040 117 E CA 2.581 58.977 56.400 -0.007 0.000 0.847 117 E CB -1.501 28.196 29.700 -0.006 0.000 0.755 117 E HN 0.763 nan 8.360 nan 0.000 0.459 118 D N -1.335 119.060 120.400 -0.008 0.000 2.357 118 D HA -0.087 4.553 4.640 0.000 0.000 0.216 118 D C 1.080 177.374 176.300 -0.010 0.000 0.973 118 D CA 1.118 55.113 54.000 -0.009 0.000 0.912 118 D CB -0.159 40.635 40.800 -0.010 0.000 0.900 118 D HN 0.369 nan 8.370 nan 0.000 0.501 119 Q N -1.198 118.596 119.800 -0.011 0.000 2.487 119 Q HA -0.146 4.194 4.340 0.000 0.000 0.279 119 Q C -1.204 174.786 176.000 -0.017 0.000 1.228 119 Q CA 0.558 56.354 55.803 -0.012 0.000 0.873 119 Q CB -1.621 27.113 28.738 -0.007 0.000 1.260 119 Q HN 0.679 nan 8.270 nan 0.000 0.471 120 I N 0.576 121.133 120.570 -0.021 0.000 2.474 120 I HA 0.514 4.684 4.170 0.000 0.000 0.294 120 I C 0.009 176.106 176.117 -0.034 0.000 1.005 120 I CA -0.902 60.381 61.300 -0.028 0.000 1.113 120 I CB 1.363 39.346 38.000 -0.028 0.000 1.289 120 I HN 0.028 nan 8.210 nan 0.000 0.436 121 L N 5.488 126.687 121.223 -0.041 0.000 2.422 121 L HA 0.898 5.238 4.340 0.000 0.000 0.264 121 L C -0.673 176.163 176.870 -0.056 0.000 0.984 121 L CA -0.590 54.222 54.840 -0.046 0.000 0.819 121 L CB 2.206 44.238 42.059 -0.045 0.000 1.330 121 L HN 0.714 nan 8.230 nan 0.000 0.410 122 A N 3.325 126.109 122.820 -0.060 0.000 2.574 122 A HA 0.927 5.247 4.320 0.000 0.000 0.297 122 A C -1.195 176.347 177.584 -0.070 0.000 1.062 122 A CA -0.455 51.541 52.037 -0.068 0.000 0.686 122 A CB 1.922 20.880 19.000 -0.070 0.000 1.285 122 A HN 0.721 nan 8.150 nan 0.000 0.403 123 I N -1.638 118.891 120.570 -0.069 0.000 3.279 123 I HA 0.978 5.148 4.170 0.000 0.000 0.315 123 I C 0.237 176.319 176.117 -0.059 0.000 1.187 123 I CA -0.570 60.691 61.300 -0.065 0.000 0.953 123 I CB 2.059 40.026 38.000 -0.055 0.000 1.279 123 I HN 2.129 nan 8.210 nan 0.000 0.465 124 G N 1.676 110.445 108.800 -0.052 0.000 2.619 124 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 124 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 124 G C 0.243 175.120 174.900 -0.039 0.000 1.256 124 G CA -0.089 44.989 45.100 -0.036 0.000 0.826 124 G HN 1.456 nan 8.290 nan 0.000 0.619 125 S N -0.728 114.971 115.700 -0.002 0.000 2.374 125 S HA 0.022 4.492 4.470 0.000 0.000 0.227 125 S C 2.246 176.842 174.600 -0.006 0.000 1.037 125 S CA 2.198 60.417 58.200 0.032 0.000 1.024 125 S CB -0.299 62.992 63.200 0.152 0.000 0.861 125 S HN 2.216 nan 8.310 nan 0.000 0.456 126 G N 0.431 109.261 108.800 0.050 0.000 3.327 126 G HA2 0.473 4.433 3.960 0.000 0.000 0.240 126 G HA3 0.473 4.433 3.960 0.000 0.000 0.240 126 G C 0.919 175.769 174.900 -0.085 0.000 1.222 126 G CA 0.117 45.259 45.100 0.071 0.000 0.871 126 G HN 0.571 nan 8.290 nan 0.000 0.525 127 G N 1.751 110.451 108.800 -0.166 0.000 2.484 127 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 127 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 127 G C 1.661 176.447 174.900 -0.190 0.000 1.219 127 G CA 0.765 45.777 45.100 -0.148 0.000 0.791 127 G HN 0.407 nan 8.290 nan 0.000 0.550 128 N N 0.243 118.757 118.700 -0.310 0.000 2.192 128 N HA -0.131 4.609 4.740 0.000 0.000 0.188 128 N C 1.931 177.334 175.510 -0.179 0.000 1.013 128 N CA 1.234 54.125 53.050 -0.264 0.000 0.863 128 N CB -0.469 37.834 38.487 -0.306 0.000 0.990 128 N HN 0.611 nan 8.380 nan 0.000 0.430 129 Y N 1.305 121.603 120.300 -0.004 0.000 2.089 129 Y HA -0.174 4.376 4.550 0.000 0.000 0.282 129 Y C 2.694 178.585 175.900 -0.016 0.000 1.139 129 Y CA 0.866 58.963 58.100 -0.005 0.000 1.123 129 Y CB -0.351 38.112 38.460 0.005 0.000 0.980 129 Y HN 0.050 nan 8.280 nan 0.000 0.493 130 A N 0.112 122.988 122.820 0.095 0.000 1.940 130 A HA -0.212 4.108 4.320 0.000 0.000 0.219 130 A C 2.146 179.724 177.584 -0.010 0.000 1.176 130 A CA 1.705 53.753 52.037 0.017 0.000 0.631 130 A CB -1.007 17.977 19.000 -0.026 0.000 0.814 130 A HN 0.467 nan 8.150 nan 0.000 0.446 131 L N -0.055 121.152 121.223 -0.025 0.000 2.017 131 L HA -0.116 4.224 4.340 0.000 0.000 0.208 131 L C 2.522 179.387 176.870 -0.010 0.000 1.073 131 L CA 2.638 57.460 54.840 -0.031 0.000 0.745 131 L CB -0.752 41.277 42.059 -0.050 0.000 0.894 131 L HN 0.293 nan 8.230 nan 0.000 0.432 132 S N -0.067 115.642 115.700 0.014 0.000 2.343 132 S HA -0.169 4.301 4.470 0.000 0.000 0.219 132 S C 2.110 176.724 174.600 0.023 0.000 1.033 132 S CA 1.234 59.451 58.200 0.028 0.000 1.014 132 S CB -0.811 62.428 63.200 0.064 0.000 0.915 132 S HN 0.684 nan 8.310 nan 0.000 0.435 133 A N 1.741 124.580 122.820 0.032 0.000 1.892 133 A HA -0.066 4.254 4.320 0.000 0.000 0.218 133 A C 2.366 179.950 177.584 -0.000 0.000 1.188 133 A CA 2.067 54.114 52.037 0.017 0.000 0.631 133 A CB -1.254 17.757 19.000 0.019 0.000 0.822 133 A HN 0.544 nan 8.150 nan 0.000 0.447 134 A N -0.456 122.358 122.820 -0.010 0.000 1.877 134 A HA -0.177 4.143 4.320 0.000 0.000 0.216 134 A C 2.262 179.838 177.584 -0.014 0.000 1.186 134 A CA 1.516 53.541 52.037 -0.021 0.000 0.620 134 A CB -0.509 18.471 19.000 -0.033 0.000 0.822 134 A HN 0.539 nan 8.150 nan 0.000 0.443 135 R N -0.535 119.959 120.500 -0.010 0.000 2.081 135 R HA -0.116 4.224 4.340 0.000 0.000 0.235 135 R C 2.503 178.801 176.300 -0.004 0.000 1.131 135 R CA 1.238 57.333 56.100 -0.008 0.000 0.960 135 R CB -0.625 29.672 30.300 -0.006 0.000 0.856 135 R HN 0.532 nan 8.270 nan 0.000 0.436 136 A N 1.376 124.196 122.820 -0.000 0.000 1.865 136 A HA -0.173 4.147 4.320 0.000 0.000 0.217 136 A C 2.109 179.693 177.584 -0.000 0.000 1.191 136 A CA 1.331 53.369 52.037 0.002 0.000 0.623 136 A CB -0.445 18.558 19.000 0.005 0.000 0.826 136 A HN 0.092 nan 8.150 nan 0.000 0.444 137 L N -0.527 120.695 121.223 -0.002 0.000 2.093 137 L HA -0.097 4.243 4.340 0.000 0.000 0.208 137 L C 2.554 179.422 176.870 -0.002 0.000 1.085 137 L CA 1.260 56.098 54.840 -0.002 0.000 0.755 137 L CB -0.841 41.215 42.059 -0.005 0.000 0.904 137 L HN 0.201 nan 8.230 nan 0.000 0.435 138 V N -0.646 119.265 119.914 -0.005 0.000 2.427 138 V HA -0.233 3.887 4.120 0.000 0.000 0.248 138 V C 2.185 178.278 176.094 -0.002 0.000 1.051 138 V CA 1.482 63.779 62.300 -0.004 0.000 1.048 138 V CB -0.481 31.337 31.823 -0.007 0.000 0.666 138 V HN 0.498 nan 8.190 nan 0.000 0.456 139 E N -0.013 120.186 120.200 -0.002 0.000 2.435 139 E HA 0.008 4.358 4.350 0.000 0.000 0.195 139 E C 0.792 177.393 176.600 0.000 0.000 1.029 139 E CA 0.378 56.778 56.400 -0.001 0.000 0.865 139 E CB 0.077 29.776 29.700 -0.001 0.000 0.833 139 E HN 0.575 nan 8.360 nan 0.000 0.510 140 N N 0.466 119.166 118.700 0.001 0.000 2.240 140 N HA 0.034 4.774 4.740 0.000 0.000 0.240 140 N C -0.334 175.178 175.510 0.002 0.000 1.277 140 N CA 0.313 53.364 53.050 0.002 0.000 0.873 140 N CB 1.589 40.077 38.487 0.002 0.000 1.222 140 N HN 0.091 nan 8.380 nan 0.000 0.507 141 T N -2.685 111.870 114.554 0.003 0.000 2.762 141 T HA 0.354 4.704 4.350 0.000 0.000 0.301 141 T C -0.432 174.271 174.700 0.004 0.000 1.299 141 T CA -0.443 61.659 62.100 0.004 0.000 1.005 141 T CB 2.215 71.085 68.868 0.005 0.000 1.377 141 T HN -0.287 nan 8.240 nan 0.000 0.504 142 E N 0.494 120.697 120.200 0.005 0.000 2.501 142 E HA 0.335 4.685 4.350 0.000 0.000 0.200 142 E C 0.350 176.955 176.600 0.009 0.000 1.016 142 E CA -0.280 56.124 56.400 0.006 0.000 0.921 142 E CB 0.007 29.710 29.700 0.005 0.000 1.034 142 E HN 0.561 nan 8.360 nan 0.000 0.468 143 L N 2.188 123.417 121.223 0.010 0.000 2.543 143 L HA -0.061 4.279 4.340 0.000 0.000 0.285 143 L C 1.209 178.089 176.870 0.018 0.000 1.236 143 L CA 0.174 55.023 54.840 0.014 0.000 0.871 143 L CB 0.170 42.238 42.059 0.014 0.000 1.121 143 L HN 0.064 nan 8.230 nan 0.000 0.501 144 S N 2.230 117.946 115.700 0.028 0.000 2.608 144 S HA 0.264 4.734 4.470 0.000 0.000 0.261 144 S C 1.124 175.750 174.600 0.044 0.000 1.314 144 S CA -0.206 58.016 58.200 0.036 0.000 0.992 144 S CB 1.375 64.603 63.200 0.046 0.000 0.935 144 S HN 0.698 nan 8.310 nan 0.000 0.564 145 A N 0.748 123.595 122.820 0.045 0.000 1.865 145 A HA -0.128 4.192 4.320 0.000 0.000 0.217 145 A C 2.116 179.722 177.584 0.037 0.000 1.191 145 A CA 2.238 54.291 52.037 0.028 0.000 0.623 145 A CB -1.969 17.045 19.000 0.024 0.000 0.826 145 A HN 1.134 nan 8.150 nan 0.000 0.444 146 H N -0.076 118.983 119.070 -0.018 0.000 2.289 146 H HA -0.192 4.364 4.556 0.000 0.000 0.294 146 H C 2.059 177.369 175.328 -0.030 0.000 1.095 146 H CA 2.341 58.375 56.048 -0.023 0.000 1.256 146 H CB -0.062 29.694 29.762 -0.010 0.000 1.359 146 H HN 0.666 nan 8.280 nan 0.000 0.487 147 E N 0.258 120.573 120.200 0.193 0.000 2.038 147 E HA -0.183 4.167 4.350 0.000 0.000 0.195 147 E C 2.430 179.041 176.600 0.017 0.000 1.000 147 E CA 1.470 57.940 56.400 0.116 0.000 0.803 147 E CB -0.100 29.647 29.700 0.078 0.000 0.750 147 E HN 0.578 nan 8.360 nan 0.000 0.448 148 I N 1.125 121.693 120.570 -0.002 0.000 2.248 148 I HA -0.268 3.902 4.170 0.000 0.000 0.248 148 I C 2.439 178.506 176.117 -0.082 0.000 1.107 148 I CA 0.878 62.159 61.300 -0.032 0.000 1.373 148 I CB -0.429 37.556 38.000 -0.026 0.000 1.055 148 I HN 0.013 nan 8.210 nan 0.000 0.418 149 V N 1.182 121.022 119.914 -0.123 0.000 2.244 149 V HA -0.290 3.830 4.120 0.000 0.000 0.244 149 V C 2.609 178.536 176.094 -0.278 0.000 1.042 149 V CA 2.341 64.519 62.300 -0.202 0.000 1.006 149 V CB -0.660 31.013 31.823 -0.250 0.000 0.641 149 V HN 0.482 nan 8.190 nan 0.000 0.446 150 E N 0.833 120.871 120.200 -0.271 0.000 2.070 150 E HA -0.301 4.049 4.350 0.000 0.000 0.197 150 E C 2.062 178.541 176.600 -0.201 0.000 1.004 150 E CA 2.201 58.443 56.400 -0.264 0.000 0.805 150 E CB -0.368 29.300 29.700 -0.053 0.000 0.744 150 E HN 0.500 nan 8.360 nan 0.000 0.451 151 K N -0.145 120.200 120.400 -0.093 0.000 1.985 151 K HA -0.042 4.278 4.320 0.000 0.000 0.210 151 K C 2.402 178.962 176.600 -0.067 0.000 1.047 151 K CA 1.718 57.979 56.287 -0.042 0.000 0.932 151 K CB -0.285 32.207 32.500 -0.013 0.000 0.716 151 K HN 0.073 nan 8.250 nan 0.000 0.439 152 S N 1.149 116.794 115.700 -0.091 0.000 2.374 152 S HA -0.163 4.307 4.470 0.000 0.000 0.227 152 S C 1.855 176.393 174.600 -0.104 0.000 1.037 152 S CA 1.198 59.354 58.200 -0.074 0.000 1.024 152 S CB -0.343 62.811 63.200 -0.076 0.000 0.861 152 S HN 0.195 nan 8.310 nan 0.000 0.456 153 L N 0.806 121.871 121.223 -0.264 0.000 2.013 153 L HA -0.194 4.146 4.340 0.000 0.000 0.212 153 L C 2.817 179.634 176.870 -0.088 0.000 1.073 153 L CA 1.541 56.146 54.840 -0.392 0.000 0.753 153 L CB -0.364 40.985 42.059 -1.184 0.000 0.890 153 L HN 0.279 nan 8.230 nan 0.000 0.432 154 R N 0.456 120.978 120.500 0.037 0.000 2.062 154 R HA -0.147 4.193 4.340 0.000 0.000 0.231 154 R C 2.331 178.719 176.300 0.146 0.000 1.136 154 R CA 1.433 57.723 56.100 0.316 0.000 0.948 154 R CB -0.250 30.218 30.300 0.279 0.000 0.845 154 R HN 0.265 nan 8.270 nan 0.000 0.430 155 I N 0.751 121.363 120.570 0.071 0.000 2.300 155 I HA -0.314 3.856 4.170 0.000 0.000 0.252 155 I C 2.339 178.485 176.117 0.048 0.000 1.119 155 I CA 1.466 62.792 61.300 0.042 0.000 1.384 155 I CB -0.296 37.721 38.000 0.028 0.000 1.062 155 I HN 0.351 nan 8.210 nan 0.000 0.426 156 A N 0.432 123.307 122.820 0.091 0.000 1.943 156 A HA 0.095 4.415 4.320 0.000 0.000 0.213 156 A C 2.413 180.077 177.584 0.134 0.000 1.181 156 A CA 1.061 53.187 52.037 0.148 0.000 0.653 156 A CB -1.039 18.075 19.000 0.191 0.000 0.833 156 A HN 0.408 nan 8.150 nan 0.000 0.451 157 G N -0.113 108.782 108.800 0.159 0.000 2.470 157 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 157 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 157 G C 0.897 175.837 174.900 0.066 0.000 1.121 157 G CA 1.207 46.397 45.100 0.149 0.000 0.766 157 G HN 0.429 nan 8.290 nan 0.000 0.553 158 D N -0.031 120.392 120.400 0.039 0.000 2.317 158 D HA 0.063 4.703 4.640 0.000 0.000 0.211 158 D C 2.327 178.585 176.300 -0.070 0.000 0.966 158 D CA 0.329 54.321 54.000 -0.013 0.000 0.876 158 D CB 0.230 41.024 40.800 -0.011 0.000 0.927 158 D HN 0.434 nan 8.370 nan 0.000 0.519 159 I N -0.747 119.756 120.570 -0.112 0.000 3.445 159 I HA 0.047 4.217 4.170 0.000 0.000 0.288 159 I C 0.847 176.868 176.117 -0.161 0.000 1.198 159 I CA -0.023 61.130 61.300 -0.245 0.000 1.417 159 I CB 0.628 38.271 38.000 -0.595 0.000 1.205 159 I HN -0.084 nan 8.210 nan 0.000 0.448 160 C N 2.635 121.930 119.300 -0.010 0.000 2.347 160 C HA 0.246 4.706 4.460 0.000 0.000 0.353 160 C C 2.002 176.992 174.990 -0.000 0.000 1.273 160 C CA -0.722 58.351 59.018 0.090 0.000 1.861 160 C CB 0.525 28.425 27.740 0.265 0.000 2.420 160 C HN 0.377 nan 8.230 nan 0.000 0.542 161 V N 3.489 123.314 119.914 -0.149 0.000 3.510 161 V HA 0.157 4.277 4.120 0.000 0.000 0.270 161 V C 0.848 176.774 176.094 -0.281 0.000 1.201 161 V CA 1.280 63.407 62.300 -0.287 0.000 1.166 161 V CB -1.008 30.520 31.823 -0.490 0.000 0.825 161 V HN 0.808 nan 8.190 nan 0.000 0.484 162 F N 0.385 120.363 119.950 0.047 0.000 2.682 162 F HA 0.421 4.948 4.527 0.000 0.000 0.308 162 F C 0.977 176.804 175.800 0.045 0.000 1.093 162 F CA -0.301 57.724 58.000 0.042 0.000 1.244 162 F CB 0.228 39.255 39.000 0.044 0.000 1.052 162 F HN 0.049 nan 8.300 nan 0.000 0.573 163 T N 1.991 116.678 114.554 0.222 0.000 2.792 163 T HA 0.319 4.669 4.350 0.000 0.000 0.280 163 T C 0.020 174.787 174.700 0.112 0.000 0.990 163 T CA -0.806 61.394 62.100 0.165 0.000 0.960 163 T CB 1.393 70.369 68.868 0.180 0.000 0.939 163 T HN 0.230 nan 8.240 nan 0.000 0.439 164 N N 0.534 119.282 118.700 0.080 0.000 2.823 164 N HA 0.366 5.106 4.740 0.000 0.000 0.324 164 N C 0.667 176.139 175.510 -0.063 0.000 1.336 164 N CA -0.812 52.240 53.050 0.005 0.000 0.861 164 N CB 0.854 39.327 38.487 -0.024 0.000 1.157 164 N HN 0.467 nan 8.380 nan 0.000 0.585 165 T N -4.162 110.246 114.554 -0.243 0.000 3.054 165 T HA 0.115 4.465 4.350 0.000 0.000 0.255 165 T C 0.392 174.403 174.700 -1.148 0.000 1.035 165 T CA -0.350 61.349 62.100 -0.667 0.000 0.941 165 T CB -0.472 68.151 68.868 -0.409 0.000 1.026 165 T HN 0.395 nan 8.240 nan 0.000 0.533 166 N N 1.913 120.280 118.700 -0.555 0.000 2.406 166 N HA 0.202 4.942 4.740 0.000 0.000 0.269 166 N C -1.043 174.309 175.510 -0.264 0.000 1.210 166 N CA -0.260 52.565 53.050 -0.374 0.000 0.966 166 N CB -0.273 38.117 38.487 -0.161 0.000 1.293 166 N HN 0.397 nan 8.380 nan 0.000 0.491 167 F N 0.591 120.533 119.950 -0.014 0.000 2.378 167 F HA 0.341 4.868 4.527 0.000 0.000 0.325 167 F C 1.040 176.821 175.800 -0.032 0.000 1.097 167 F CA -0.740 57.242 58.000 -0.029 0.000 1.079 167 F CB 1.425 40.406 39.000 -0.031 0.000 1.240 167 F HN 0.069 nan 8.300 nan 0.000 0.519 168 T N 3.156 117.814 114.554 0.173 0.000 2.985 168 T HA 0.495 4.845 4.350 0.000 0.000 0.315 168 T C -0.556 174.152 174.700 0.013 0.000 1.001 168 T CA -0.396 61.742 62.100 0.063 0.000 1.016 168 T CB 0.495 69.368 68.868 0.008 0.000 0.993 168 T HN 0.285 nan 8.240 nan 0.000 0.454 169 I N 2.482 123.058 120.570 0.010 0.000 2.493 169 I HA 0.540 4.710 4.170 0.000 0.000 0.298 169 I C -0.206 175.903 176.117 -0.015 0.000 0.998 169 I CA -0.953 60.310 61.300 -0.062 0.000 1.137 169 I CB 1.854 39.748 38.000 -0.176 0.000 1.310 169 I HN 0.346 nan 8.210 nan 0.000 0.445 170 E N 5.395 125.578 120.200 -0.030 0.000 2.256 170 E HA 0.376 4.726 4.350 0.000 0.000 0.268 170 E C -1.256 175.356 176.600 0.020 0.000 0.877 170 E CA -0.578 55.832 56.400 0.017 0.000 0.757 170 E CB 2.667 32.379 29.700 0.020 0.000 1.183 170 E HN 0.646 nan 8.360 nan 0.000 0.418 171 E N 2.170 122.406 120.200 0.061 0.000 2.320 171 E HA 0.626 4.976 4.350 0.000 0.000 0.264 171 E C -0.546 176.090 176.600 0.059 0.000 0.923 171 E CA -0.972 55.467 56.400 0.065 0.000 0.796 171 E CB 1.800 31.571 29.700 0.118 0.000 1.262 171 E HN 0.200 nan 8.360 nan 0.000 0.428 172 L N 2.227 123.482 121.223 0.053 0.000 2.318 172 L HA 0.387 4.727 4.340 0.000 0.000 0.277 172 L C -2.241 174.657 176.870 0.046 0.000 1.008 172 L CA -1.951 52.920 54.840 0.052 0.000 0.846 172 L CB 1.377 43.468 42.059 0.053 0.000 1.220 172 L HN 0.437 nan 8.230 nan 0.000 0.423 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.121 63.100 0.036 0.000 0.800 173 P CB 0.000 31.719 31.700 0.032 0.000 0.726