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 1ofh_1_I 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 ELPN 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 0.000 174.706 174.700 0.011 0.000 1.109 1 T CA 0.000 62.121 62.100 0.035 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 2 T N 2.911 117.458 114.554 -0.012 0.000 2.991 2 T HA 0.694 5.044 4.350 0.000 0.000 0.303 2 T C -0.953 173.693 174.700 -0.091 0.000 1.015 2 T CA -0.569 61.505 62.100 -0.043 0.000 1.007 2 T CB 0.812 69.672 68.868 -0.014 0.000 1.034 2 T HN 0.532 nan 8.240 nan 0.000 0.446 3 I N 2.993 123.498 120.570 -0.110 0.000 2.512 3 I HA 0.608 4.778 4.170 0.000 0.000 0.287 3 I C -0.900 175.143 176.117 -0.122 0.000 1.069 3 I CA -1.045 60.173 61.300 -0.136 0.000 1.056 3 I CB 2.120 40.025 38.000 -0.157 0.000 1.229 3 I HN 0.301 nan 8.210 nan 0.000 0.429 4 V N 5.097 124.931 119.914 -0.133 0.000 2.914 4 V HA 0.722 4.842 4.120 0.000 0.000 0.314 4 V C -0.912 175.115 176.094 -0.112 0.000 1.084 4 V CA -0.172 62.059 62.300 -0.116 0.000 0.963 4 V CB 2.470 34.221 31.823 -0.121 0.000 1.025 4 V HN 0.756 nan 8.190 nan 0.000 0.432 5 S N 3.750 119.398 115.700 -0.088 0.000 2.575 5 S HA 0.824 5.294 4.470 0.000 0.000 0.278 5 S C -1.612 172.953 174.600 -0.058 0.000 1.139 5 S CA -0.429 57.727 58.200 -0.074 0.000 0.954 5 S CB 1.608 64.772 63.200 -0.060 0.000 1.054 5 S HN 0.786 nan 8.310 nan 0.000 0.483 6 V N 4.827 124.710 119.914 -0.053 0.000 2.789 6 V HA 0.662 4.782 4.120 0.000 0.000 0.311 6 V C -0.248 175.833 176.094 -0.021 0.000 1.073 6 V CA -0.887 61.392 62.300 -0.035 0.000 0.921 6 V CB 2.072 33.874 31.823 -0.035 0.000 1.009 6 V HN 0.863 nan 8.190 nan 0.000 0.426 7 R N 3.639 124.132 120.500 -0.011 0.000 2.422 7 R HA 0.669 5.009 4.340 0.000 0.000 0.307 7 R C -0.806 175.496 176.300 0.003 0.000 1.004 7 R CA -0.577 55.522 56.100 -0.001 0.000 0.882 7 R CB 1.067 31.367 30.300 0.001 0.000 1.164 7 R HN 0.825 nan 8.270 nan 0.000 0.489 8 R N 3.226 123.731 120.500 0.008 0.000 2.651 8 R HA 0.215 4.555 4.340 0.000 0.000 0.278 8 R C -0.993 175.316 176.300 0.014 0.000 1.010 8 R CA -0.643 55.463 56.100 0.010 0.000 0.896 8 R CB 1.211 31.516 30.300 0.009 0.000 1.211 8 R HN 0.779 nan 8.270 nan 0.000 0.456 9 N N 1.878 120.585 118.700 0.013 0.000 2.667 9 N HA -0.188 4.552 4.740 0.000 0.000 0.263 9 N C 0.238 175.758 175.510 0.017 0.000 1.038 9 N CA 1.589 54.647 53.050 0.014 0.000 0.749 9 N CB -0.725 37.770 38.487 0.014 0.000 0.892 9 N HN 1.000 nan 8.380 nan 0.000 0.546 10 G N -0.645 108.164 108.800 0.017 0.000 2.341 10 G HA2 -0.325 3.635 3.960 0.000 0.000 0.292 10 G HA3 -0.325 3.635 3.960 0.000 0.000 0.292 10 G C -0.349 174.565 174.900 0.023 0.000 1.021 10 G CA 0.633 45.744 45.100 0.019 0.000 0.905 10 G HN 0.555 nan 8.290 nan 0.000 0.508 11 Q N -1.397 118.417 119.800 0.024 0.000 2.379 11 Q HA 0.632 4.972 4.340 0.000 0.000 0.278 11 Q C -0.792 175.223 176.000 0.024 0.000 1.068 11 Q CA -0.730 55.091 55.803 0.029 0.000 0.816 11 Q CB 3.002 31.762 28.738 0.037 0.000 1.387 11 Q HN 0.343 nan 8.270 nan 0.000 0.413 12 V N 1.445 121.374 119.914 0.025 0.000 2.525 12 V HA 0.575 4.695 4.120 0.000 0.000 0.299 12 V C -0.450 175.646 176.094 0.004 0.000 1.034 12 V CA -0.717 61.592 62.300 0.014 0.000 0.863 12 V CB 1.984 33.819 31.823 0.021 0.000 0.999 12 V HN 0.512 nan 8.190 nan 0.000 0.423 13 V N 4.920 124.821 119.914 -0.022 0.000 2.735 13 V HA 0.707 4.827 4.120 0.000 0.000 0.310 13 V C -0.694 175.351 176.094 -0.082 0.000 1.061 13 V CA -0.622 61.641 62.300 -0.062 0.000 0.913 13 V CB 2.488 34.245 31.823 -0.109 0.000 1.005 13 V HN 0.621 nan 8.190 nan 0.000 0.428 14 V N 2.700 122.557 119.914 -0.096 0.000 2.612 14 V HA 0.890 5.010 4.120 0.000 0.000 0.301 14 V C 0.254 176.269 176.094 -0.132 0.000 1.059 14 V CA -0.145 62.094 62.300 -0.101 0.000 0.886 14 V CB 1.655 33.440 31.823 -0.064 0.000 1.007 14 V HN 1.043 nan 8.190 nan 0.000 0.426 15 G N 1.947 110.649 108.800 -0.162 0.000 2.658 15 G HA2 0.904 4.864 3.960 0.000 0.000 0.292 15 G HA3 0.904 4.864 3.960 0.000 0.000 0.292 15 G C -0.565 174.227 174.900 -0.179 0.000 1.320 15 G CA -0.330 44.666 45.100 -0.173 0.000 0.933 15 G HN 1.142 nan 8.290 nan 0.000 0.476 16 G N -0.573 108.140 108.800 -0.145 0.000 2.660 16 G HA2 0.587 4.547 3.960 0.000 0.000 0.290 16 G HA3 0.587 4.547 3.960 0.000 0.000 0.290 16 G C -1.104 173.798 174.900 0.003 0.000 1.432 16 G CA -0.379 44.646 45.100 -0.125 0.000 0.807 16 G HN 0.784 nan 8.290 nan 0.000 0.485 17 D N -1.229 119.200 120.400 0.050 0.000 2.478 17 D HA 0.472 5.112 4.640 0.000 0.000 0.269 17 D C 0.822 177.171 176.300 0.082 0.000 1.232 17 D CA 0.068 54.179 54.000 0.186 0.000 1.059 17 D CB 1.727 42.642 40.800 0.191 0.000 1.104 17 D HN 0.718 nan 8.370 nan 0.000 0.566 18 G N -1.302 107.547 108.800 0.081 0.000 3.441 18 G HA2 -0.001 3.959 3.960 0.000 0.000 0.263 18 G HA3 -0.001 3.959 3.960 0.000 0.000 0.263 18 G C 0.376 175.306 174.900 0.049 0.000 1.014 18 G CA -0.282 44.844 45.100 0.043 0.000 0.833 18 G HN 0.529 nan 8.290 nan 0.000 0.514 19 Q N 1.217 121.056 119.800 0.065 0.000 2.297 19 Q HA 0.422 4.762 4.340 0.000 0.000 0.267 19 Q C -1.051 174.998 176.000 0.082 0.000 1.006 19 Q CA 0.009 55.858 55.803 0.077 0.000 0.896 19 Q CB 1.139 29.938 28.738 0.102 0.000 1.186 19 Q HN -0.005 nan 8.270 nan 0.000 0.392 20 V N 3.882 123.843 119.914 0.079 0.000 2.409 20 V HA 0.394 4.514 4.120 0.000 0.000 0.291 20 V C -0.773 175.370 176.094 0.082 0.000 1.020 20 V CA -0.587 61.757 62.300 0.074 0.000 0.848 20 V CB 1.814 33.678 31.823 0.069 0.000 0.990 20 V HN 0.806 nan 8.190 nan 0.000 0.430 21 S N 5.559 121.307 115.700 0.080 0.000 2.502 21 S HA 0.678 5.148 4.470 0.000 0.000 0.304 21 S C -0.749 173.885 174.600 0.056 0.000 1.097 21 S CA -0.536 57.727 58.200 0.106 0.000 1.045 21 S CB 1.770 65.115 63.200 0.243 0.000 1.019 21 S HN 0.466 nan 8.310 nan 0.000 0.481 22 L N 3.678 124.940 121.223 0.065 0.000 2.272 22 L HA 0.582 4.922 4.340 0.000 0.000 0.284 22 L C 1.059 177.967 176.870 0.065 0.000 1.045 22 L CA 1.020 55.886 54.840 0.043 0.000 0.842 22 L CB -0.215 41.866 42.059 0.036 0.000 1.224 22 L HN 1.076 nan 8.230 nan 0.000 0.430 23 G N 3.782 112.615 108.800 0.056 0.000 2.543 23 G HA2 -0.386 3.574 3.960 0.000 0.000 0.286 23 G HA3 -0.386 3.574 3.960 0.000 0.000 0.286 23 G C 0.711 175.739 174.900 0.212 0.000 1.153 23 G CA 0.568 45.723 45.100 0.093 0.000 0.968 23 G HN 0.609 nan 8.290 nan 0.000 0.544 24 N N 1.459 120.267 118.700 0.181 0.000 2.238 24 N HA 0.396 5.136 4.740 0.000 0.000 0.222 24 N C 0.183 175.767 175.510 0.122 0.000 1.133 24 N CA 0.645 53.811 53.050 0.193 0.000 0.854 24 N CB 0.716 39.266 38.487 0.105 0.000 1.041 24 N HN 0.839 nan 8.380 nan 0.000 0.510 25 T N -2.751 111.875 114.554 0.120 0.000 2.932 25 T HA 0.536 4.886 4.350 0.000 0.000 0.289 25 T C -0.186 174.571 174.700 0.095 0.000 1.039 25 T CA -0.744 61.404 62.100 0.080 0.000 1.024 25 T CB 2.019 70.919 68.868 0.055 0.000 1.090 25 T HN -0.318 nan 8.240 nan 0.000 0.496 26 V N 3.526 123.482 119.914 0.071 0.000 2.407 26 V HA 0.322 4.442 4.120 0.000 0.000 0.278 26 V C 1.146 177.271 176.094 0.052 0.000 1.037 26 V CA -0.647 61.695 62.300 0.071 0.000 0.900 26 V CB 1.154 33.011 31.823 0.057 0.000 0.983 26 V HN 1.082 nan 8.190 nan 0.000 0.459 27 M N 3.920 123.551 119.600 0.052 0.000 2.412 27 M HA 0.259 4.739 4.480 0.000 0.000 0.263 27 M C 0.806 177.126 176.300 0.035 0.000 1.122 27 M CA 1.405 56.728 55.300 0.039 0.000 1.179 27 M CB 0.405 33.027 32.600 0.037 0.000 1.335 27 M HN 0.561 nan 8.290 nan 0.000 0.465 28 K N -1.080 119.345 120.400 0.041 0.000 2.508 28 K HA 0.458 4.778 4.320 0.000 0.000 0.260 28 K C -0.418 176.206 176.600 0.040 0.000 0.949 28 K CA -0.280 56.029 56.287 0.036 0.000 0.834 28 K CB 1.927 34.450 32.500 0.038 0.000 1.365 28 K HN 0.124 nan 8.250 nan 0.000 0.437 29 G N 1.361 110.178 108.800 0.029 0.000 3.695 29 G HA2 0.059 4.019 3.960 0.000 0.000 0.277 29 G HA3 0.059 4.019 3.960 0.000 0.000 0.277 29 G C -0.323 174.587 174.900 0.017 0.000 1.001 29 G CA -0.264 44.852 45.100 0.025 0.000 0.837 29 G HN 0.705 nan 8.290 nan 0.000 0.492 30 N N -0.206 118.507 118.700 0.022 0.000 2.433 30 N HA 0.478 5.218 4.740 0.000 0.000 0.270 30 N C 0.310 175.839 175.510 0.032 0.000 1.354 30 N CA -0.187 52.874 53.050 0.019 0.000 0.889 30 N CB 0.838 39.333 38.487 0.013 0.000 1.285 30 N HN 0.138 nan 8.380 nan 0.000 0.503 31 A N 0.987 123.832 122.820 0.041 0.000 2.388 31 A HA 0.459 4.779 4.320 0.000 0.000 0.257 31 A C 0.200 177.800 177.584 0.027 0.000 1.095 31 A CA -0.606 51.465 52.037 0.056 0.000 0.791 31 A CB 0.408 19.456 19.000 0.081 0.000 1.029 31 A HN 0.395 nan 8.150 nan 0.000 0.489 32 R N 2.074 122.595 120.500 0.034 0.000 2.205 32 R HA 0.208 4.548 4.340 0.000 0.000 0.342 32 R C -0.066 176.162 176.300 -0.120 0.000 1.058 32 R CA -0.186 55.903 56.100 -0.018 0.000 0.904 32 R CB 0.923 31.234 30.300 0.018 0.000 1.089 32 R HN 0.717 nan 8.270 nan 0.000 0.471 33 K N 1.072 121.303 120.400 -0.281 0.000 2.374 33 K HA 0.130 4.450 4.320 0.000 0.000 0.196 33 K C 0.097 176.113 176.600 -0.973 0.000 1.023 33 K CA 0.292 56.133 56.287 -0.743 0.000 1.103 33 K CB 0.823 32.990 32.500 -0.555 0.000 0.848 33 K HN 0.203 nan 8.250 nan 0.000 0.528 34 V N 1.593 121.242 119.914 -0.441 0.000 2.604 34 V HA 0.420 4.540 4.120 0.000 0.000 0.305 34 V C -0.410 175.632 176.094 -0.086 0.000 1.043 34 V CA -0.912 61.230 62.300 -0.264 0.000 0.888 34 V CB 1.871 33.599 31.823 -0.159 0.000 0.995 34 V HN 0.144 nan 8.190 nan 0.000 0.429 35 R N 2.691 123.216 120.500 0.041 0.000 2.739 35 R HA 0.644 4.984 4.340 0.000 0.000 0.271 35 R C -1.098 175.328 176.300 0.211 0.000 1.010 35 R CA -1.109 55.067 56.100 0.126 0.000 0.897 35 R CB 2.854 33.233 30.300 0.131 0.000 1.236 35 R HN 0.635 nan 8.270 nan 0.000 0.466 36 R N 1.004 121.620 120.500 0.193 0.000 2.500 36 R HA 0.607 4.947 4.340 0.000 0.000 0.277 36 R C -0.279 176.161 176.300 0.234 0.000 1.026 36 R CA -0.587 55.627 56.100 0.188 0.000 1.058 36 R CB 0.815 31.191 30.300 0.126 0.000 1.078 36 R HN 0.304 nan 8.270 nan 0.000 0.509 37 L N 0.311 121.662 121.223 0.212 0.000 2.301 37 L HA 0.333 4.673 4.340 0.000 0.000 0.249 37 L C -0.264 176.725 176.870 0.198 0.000 1.069 37 L CA -1.178 53.776 54.840 0.191 0.000 0.865 37 L CB 1.043 43.206 42.059 0.174 0.000 1.467 37 L HN 0.688 nan 8.230 nan 0.000 0.419 38 Y N 3.445 123.742 120.300 -0.005 0.000 2.976 38 Y HA -0.360 4.190 4.550 0.000 0.000 0.204 38 Y C 0.256 176.156 175.900 -0.001 0.000 1.257 38 Y CA 0.409 58.493 58.100 -0.025 0.000 0.856 38 Y CB -0.898 37.533 38.460 -0.048 0.000 1.222 38 Y HN 0.771 nan 8.280 nan 0.000 0.442 39 N N 1.012 119.677 118.700 -0.058 0.000 2.738 39 N HA -0.193 4.547 4.740 0.000 0.000 0.249 39 N C 0.821 176.288 175.510 -0.072 0.000 1.047 39 N CA 1.557 54.532 53.050 -0.126 0.000 0.707 39 N CB -1.419 36.891 38.487 -0.296 0.000 0.937 39 N HN 1.355 nan 8.380 nan 0.000 0.545 40 G N 0.069 108.877 108.800 0.014 0.000 2.244 40 G HA2 -0.406 3.554 3.960 0.000 0.000 0.274 40 G HA3 -0.406 3.554 3.960 0.000 0.000 0.274 40 G C 0.887 175.811 174.900 0.040 0.000 1.002 40 G CA 1.597 46.721 45.100 0.041 0.000 0.740 40 G HN 0.825 nan 8.290 nan 0.000 0.516 41 K N -1.038 119.383 120.400 0.036 0.000 2.374 41 K HA 0.493 4.813 4.320 0.000 0.000 0.196 41 K C 0.658 177.332 176.600 0.123 0.000 1.023 41 K CA 0.525 56.846 56.287 0.057 0.000 1.103 41 K CB 0.601 33.111 32.500 0.017 0.000 0.848 41 K HN 0.927 nan 8.250 nan 0.000 0.528 42 V N -1.197 118.812 119.914 0.157 0.000 2.841 42 V HA 0.569 4.689 4.120 0.000 0.000 0.310 42 V C -0.905 175.296 176.094 0.179 0.000 1.090 42 V CA -1.155 61.254 62.300 0.182 0.000 0.930 42 V CB 1.693 33.660 31.823 0.239 0.000 1.014 42 V HN 0.058 nan 8.190 nan 0.000 0.425 43 L N 3.272 124.590 121.223 0.158 0.000 2.334 43 L HA 1.000 5.340 4.340 0.000 0.000 0.273 43 L C 0.148 177.119 176.870 0.168 0.000 1.013 43 L CA -0.728 54.200 54.840 0.146 0.000 0.816 43 L CB 1.996 44.106 42.059 0.085 0.000 1.278 43 L HN 1.038 nan 8.230 nan 0.000 0.431 44 A N 1.264 124.207 122.820 0.205 0.000 2.459 44 A HA 0.795 5.115 4.320 0.000 0.000 0.296 44 A C -0.538 177.161 177.584 0.191 0.000 1.039 44 A CA -0.303 51.874 52.037 0.233 0.000 0.698 44 A CB 1.748 21.000 19.000 0.421 0.000 1.261 44 A HN 0.763 nan 8.150 nan 0.000 0.405 45 G N 0.455 109.299 108.800 0.074 0.000 2.481 45 G HA2 0.862 4.822 3.960 0.000 0.000 0.315 45 G HA3 0.862 4.822 3.960 0.000 0.000 0.315 45 G C -0.914 173.968 174.900 -0.030 0.000 1.231 45 G CA -0.664 44.348 45.100 -0.147 0.000 0.968 45 G HN 1.310 nan 8.290 nan 0.000 0.482 46 F N -0.964 118.910 119.950 -0.127 0.000 2.631 46 F HA 0.895 5.422 4.527 0.000 0.000 0.308 46 F C -0.158 175.578 175.800 -0.106 0.000 1.097 46 F CA -1.711 56.217 58.000 -0.120 0.000 0.952 46 F CB 1.603 40.509 39.000 -0.158 0.000 1.307 46 F HN 0.793 nan 8.300 nan 0.000 0.450 47 A N 0.847 123.717 122.820 0.083 0.000 2.569 47 A HA 1.016 5.337 4.320 0.000 0.000 0.290 47 A C 0.062 177.674 177.584 0.047 0.000 1.136 47 A CA -0.405 51.647 52.037 0.024 0.000 0.710 47 A CB 1.111 20.088 19.000 -0.037 0.000 1.303 47 A HN 2.533 nan 8.150 nan 0.000 0.413 48 G N -0.754 108.057 108.800 0.018 0.000 2.460 48 G HA2 0.439 4.399 3.960 0.000 0.000 0.207 48 G HA3 0.439 4.399 3.960 0.000 0.000 0.207 48 G C 0.457 175.371 174.900 0.024 0.000 1.170 48 G CA 0.065 45.168 45.100 0.005 0.000 1.151 48 G HN 2.105 nan 8.290 nan 0.000 0.575 49 G N 0.099 108.919 108.800 0.034 0.000 2.370 49 G HA2 0.562 4.522 3.960 0.000 0.000 0.272 49 G HA3 0.562 4.522 3.960 0.000 0.000 0.272 49 G C 1.396 176.364 174.900 0.113 0.000 1.208 49 G CA 1.342 46.471 45.100 0.049 0.000 0.856 49 G HN 1.824 nan 8.290 nan 0.000 0.500 50 T N 1.005 115.641 114.554 0.137 0.000 2.665 50 T HA -0.252 4.098 4.350 0.000 0.000 0.268 50 T C 2.545 177.420 174.700 0.292 0.000 1.035 50 T CA 1.948 64.199 62.100 0.252 0.000 1.151 50 T CB -0.364 68.616 68.868 0.186 0.000 0.862 50 T HN 0.654 nan 8.240 nan 0.000 0.438 51 A N 2.270 125.175 122.820 0.142 0.000 1.855 51 A HA -0.073 4.247 4.320 0.000 0.000 0.215 51 A C 2.178 179.849 177.584 0.145 0.000 1.191 51 A CA 1.812 53.913 52.037 0.107 0.000 0.613 51 A CB -1.021 18.006 19.000 0.046 0.000 0.829 51 A HN 0.481 nan 8.150 nan 0.000 0.442 52 D N -0.194 120.273 120.400 0.112 0.000 2.218 52 D HA 0.035 4.675 4.640 0.000 0.000 0.204 52 D C 2.046 178.411 176.300 0.109 0.000 0.976 52 D CA 1.239 55.301 54.000 0.103 0.000 0.853 52 D CB -0.176 40.667 40.800 0.072 0.000 0.939 52 D HN 0.432 nan 8.370 nan 0.000 0.481 53 A N -0.409 122.481 122.820 0.118 0.000 1.897 53 A HA -0.074 4.246 4.320 0.000 0.000 0.215 53 A C 1.850 179.359 177.584 -0.125 0.000 1.181 53 A CA 0.642 52.701 52.037 0.037 0.000 0.620 53 A CB -0.775 18.291 19.000 0.111 0.000 0.821 53 A HN 0.156 nan 8.150 nan 0.000 0.443 54 F N 0.867 120.733 119.950 -0.141 0.000 2.234 54 F HA -0.128 4.399 4.527 0.000 0.000 0.299 54 F C 2.932 178.742 175.800 0.017 0.000 1.087 54 F CA 1.831 59.742 58.000 -0.148 0.000 1.340 54 F CB -0.394 38.550 39.000 -0.093 0.000 1.031 54 F HN 0.385 nan 8.300 nan 0.000 0.500 55 T N -1.638 113.036 114.554 0.199 0.000 2.942 55 T HA -0.120 4.230 4.350 0.000 0.000 0.265 55 T C 2.125 176.909 174.700 0.139 0.000 1.062 55 T CA 0.825 63.017 62.100 0.153 0.000 1.139 55 T CB -0.584 68.361 68.868 0.128 0.000 0.883 55 T HN 0.324 nan 8.240 nan 0.000 0.468 56 L N -0.625 120.680 121.223 0.136 0.000 2.056 56 L HA 0.110 4.450 4.340 0.000 0.000 0.207 56 L C 2.403 179.362 176.870 0.149 0.000 1.078 56 L CA 1.778 56.715 54.840 0.160 0.000 0.749 56 L CB -0.483 41.650 42.059 0.123 0.000 0.901 56 L HN 0.365 nan 8.230 nan 0.000 0.433 57 F N 1.023 120.913 119.950 -0.100 0.000 2.102 57 F HA -0.276 4.251 4.527 0.000 0.000 0.298 57 F C 2.308 178.115 175.800 0.013 0.000 1.105 57 F CA 1.988 59.911 58.000 -0.127 0.000 1.239 57 F CB -0.073 38.596 39.000 -0.551 0.000 0.991 57 F HN 0.074 nan 8.300 nan 0.000 0.474 58 E N 0.114 120.270 120.200 -0.073 0.000 2.150 58 E HA -0.185 4.165 4.350 0.000 0.000 0.193 58 E C 2.031 178.569 176.600 -0.104 0.000 0.985 58 E CA 1.019 57.336 56.400 -0.139 0.000 0.814 58 E CB -0.244 29.494 29.700 0.062 0.000 0.752 58 E HN 0.330 nan 8.360 nan 0.000 0.466 59 L N 0.024 121.242 121.223 -0.009 0.000 2.046 59 L HA -0.139 4.201 4.340 0.000 0.000 0.208 59 L C 1.999 178.867 176.870 -0.003 0.000 1.077 59 L CA 1.486 56.327 54.840 0.002 0.000 0.747 59 L CB -0.517 41.578 42.059 0.060 0.000 0.896 59 L HN 0.135 nan 8.230 nan 0.000 0.432 60 F N 0.447 120.326 119.950 -0.117 0.000 2.134 60 F HA -0.213 4.314 4.527 0.000 0.000 0.299 60 F C 2.527 178.217 175.800 -0.184 0.000 1.097 60 F CA 1.941 59.866 58.000 -0.124 0.000 1.264 60 F CB -0.337 38.604 39.000 -0.098 0.000 1.001 60 F HN 0.299 nan 8.300 nan 0.000 0.479 61 E N 0.205 120.196 120.200 -0.348 0.000 2.058 61 E HA -0.274 4.077 4.350 0.000 0.000 0.194 61 E C 2.416 178.811 176.600 -0.341 0.000 0.997 61 E CA 1.481 57.628 56.400 -0.421 0.000 0.801 61 E CB -0.180 29.284 29.700 -0.394 0.000 0.746 61 E HN 0.413 nan 8.360 nan 0.000 0.450 62 R N 0.128 120.487 120.500 -0.236 0.000 2.117 62 R HA -0.167 4.173 4.340 0.000 0.000 0.243 62 R C 2.361 178.548 176.300 -0.188 0.000 1.143 62 R CA 1.632 57.630 56.100 -0.169 0.000 0.968 62 R CB -0.107 30.125 30.300 -0.113 0.000 0.863 62 R HN -0.038 nan 8.270 nan 0.000 0.444 63 K N 0.669 120.915 120.400 -0.257 0.000 2.025 63 K HA -0.035 4.285 4.320 0.000 0.000 0.207 63 K C 1.911 178.327 176.600 -0.307 0.000 1.049 63 K CA 1.072 57.210 56.287 -0.249 0.000 0.933 63 K CB -0.327 31.977 32.500 -0.326 0.000 0.714 63 K HN 0.072 nan 8.250 nan 0.000 0.438 64 L N 0.945 121.827 121.223 -0.568 0.000 2.043 64 L HA -0.252 4.088 4.340 0.000 0.000 0.212 64 L C 2.164 178.690 176.870 -0.573 0.000 1.075 64 L CA 1.298 55.762 54.840 -0.627 0.000 0.752 64 L CB -0.391 41.241 42.059 -0.711 0.000 0.891 64 L HN 0.257 nan 8.230 nan 0.000 0.432 65 E N -0.305 119.664 120.200 -0.384 0.000 2.077 65 E HA -0.208 4.142 4.350 0.000 0.000 0.193 65 E C 2.168 178.650 176.600 -0.197 0.000 0.989 65 E CA 1.383 57.630 56.400 -0.255 0.000 0.800 65 E CB -0.213 29.407 29.700 -0.134 0.000 0.746 65 E HN 0.562 nan 8.360 nan 0.000 0.452 66 M N -0.187 119.331 119.600 -0.136 0.000 2.562 66 M HA -0.070 4.410 4.480 0.000 0.000 0.257 66 M C 0.355 176.435 176.300 -0.366 0.000 1.099 66 M CA 0.871 56.068 55.300 -0.172 0.000 1.099 66 M CB 0.003 32.543 32.600 -0.100 0.000 1.427 66 M HN 0.030 nan 8.290 nan 0.000 0.489 67 H N -0.353 118.569 119.070 -0.245 0.000 2.505 67 H HA 0.257 4.813 4.556 0.000 0.000 0.260 67 H C -0.282 174.809 175.328 -0.395 0.000 1.168 67 H CA -0.272 55.643 56.048 -0.222 0.000 0.945 67 H CB -0.072 29.605 29.762 -0.143 0.000 1.800 67 H HN 0.211 nan 8.280 nan 0.000 0.586 68 Q N -0.154 119.440 119.800 -0.343 0.000 2.450 68 Q HA -0.262 4.078 4.340 0.000 0.000 0.255 68 Q C 1.175 176.838 176.000 -0.562 0.000 1.003 68 Q CA 0.870 56.442 55.803 -0.384 0.000 1.097 68 Q CB -1.655 26.841 28.738 -0.404 0.000 1.544 68 Q HN 0.851 nan 8.270 nan 0.000 0.531 69 G N -0.122 108.172 108.800 -0.842 0.000 2.160 69 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 69 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 69 G C -0.291 174.467 174.900 -0.237 0.000 1.008 69 G CA 0.222 44.836 45.100 -0.810 0.000 0.724 69 G HN 0.535 nan 8.290 nan 0.000 0.514 70 H N 0.640 119.655 119.070 -0.090 0.000 3.015 70 H HA 0.203 4.760 4.556 0.000 0.000 0.268 70 H C 1.632 176.954 175.328 -0.011 0.000 1.113 70 H CA -0.276 55.767 56.048 -0.009 0.000 1.479 70 H CB 0.982 30.752 29.762 0.014 0.000 1.493 70 H HN 0.151 nan 8.280 nan 0.000 0.486 71 L N 3.939 125.260 121.223 0.164 0.000 1.976 71 L HA -0.252 4.088 4.340 0.000 0.000 0.223 71 L C 2.020 178.992 176.870 0.171 0.000 1.081 71 L CA 1.695 56.648 54.840 0.187 0.000 0.784 71 L CB -0.503 41.661 42.059 0.175 0.000 0.896 71 L HN 0.485 nan 8.230 nan 0.000 0.438 72 L N 0.351 121.645 121.223 0.118 0.000 1.989 72 L HA -0.286 4.055 4.340 0.000 0.000 0.211 72 L C 2.715 179.621 176.870 0.059 0.000 1.071 72 L CA 2.202 57.088 54.840 0.077 0.000 0.749 72 L CB -1.073 41.010 42.059 0.041 0.000 0.890 72 L HN 0.445 nan 8.230 nan 0.000 0.431 73 K N -0.858 119.574 120.400 0.053 0.000 2.032 73 K HA -0.177 4.144 4.320 0.000 0.000 0.209 73 K C 2.058 178.596 176.600 -0.104 0.000 1.048 73 K CA 1.907 58.199 56.287 0.009 0.000 0.927 73 K CB 0.074 32.628 32.500 0.090 0.000 0.712 73 K HN 0.254 nan 8.250 nan 0.000 0.441 74 S N 0.472 116.108 115.700 -0.108 0.000 2.368 74 S HA -0.157 4.313 4.470 0.000 0.000 0.225 74 S C 1.984 176.590 174.600 0.011 0.000 1.030 74 S CA 1.178 59.243 58.200 -0.224 0.000 0.999 74 S CB -0.278 62.738 63.200 -0.306 0.000 0.844 74 S HN 0.529 nan 8.310 nan 0.000 0.459 75 A N 1.425 124.360 122.820 0.192 0.000 1.858 75 A HA -0.089 4.231 4.320 0.000 0.000 0.216 75 A C 2.476 180.128 177.584 0.113 0.000 1.190 75 A CA 1.897 54.069 52.037 0.225 0.000 0.617 75 A CB -1.173 17.918 19.000 0.152 0.000 0.827 75 A HN 0.587 nan 8.150 nan 0.000 0.443 76 V N -1.853 118.093 119.914 0.053 0.000 2.515 76 V HA -0.145 3.975 4.120 0.000 0.000 0.250 76 V C 1.961 178.068 176.094 0.020 0.000 1.058 76 V CA 2.467 64.791 62.300 0.040 0.000 1.064 76 V CB -0.695 31.141 31.823 0.022 0.000 0.675 76 V HN 0.451 nan 8.190 nan 0.000 0.461 77 E N 0.448 120.620 120.200 -0.046 0.000 2.077 77 E HA -0.156 4.194 4.350 0.000 0.000 0.193 77 E C 2.076 178.647 176.600 -0.049 0.000 0.989 77 E CA 1.709 58.054 56.400 -0.091 0.000 0.800 77 E CB -0.459 29.072 29.700 -0.283 0.000 0.746 77 E HN 0.628 nan 8.360 nan 0.000 0.452 78 L N 0.926 122.148 121.223 -0.001 0.000 2.027 78 L HA -0.055 4.285 4.340 0.000 0.000 0.206 78 L C 2.188 179.129 176.870 0.117 0.000 1.074 78 L CA 2.200 57.062 54.840 0.035 0.000 0.745 78 L CB -0.994 41.174 42.059 0.183 0.000 0.898 78 L HN 0.033 nan 8.230 nan 0.000 0.433 79 A N -0.630 122.342 122.820 0.253 0.000 1.940 79 A HA -0.202 4.118 4.320 0.000 0.000 0.219 79 A C 2.163 179.913 177.584 0.278 0.000 1.176 79 A CA 1.649 53.920 52.037 0.390 0.000 0.631 79 A CB -0.557 18.573 19.000 0.216 0.000 0.814 79 A HN 0.429 nan 8.150 nan 0.000 0.446 80 K N 0.338 120.806 120.400 0.115 0.000 2.211 80 K HA -0.132 4.188 4.320 0.000 0.000 0.204 80 K C 0.585 177.193 176.600 0.013 0.000 1.047 80 K CA 1.204 57.528 56.287 0.060 0.000 0.935 80 K CB -0.497 32.014 32.500 0.018 0.000 0.728 80 K HN 0.455 nan 8.250 nan 0.000 0.452 81 D N -1.041 119.305 120.400 -0.089 0.000 2.371 81 D HA -0.110 4.530 4.640 0.000 0.000 0.234 81 D C 1.074 177.169 176.300 -0.342 0.000 1.049 81 D CA 0.421 54.258 54.000 -0.271 0.000 0.907 81 D CB -0.008 40.512 40.800 -0.465 0.000 0.891 81 D HN 0.295 nan 8.370 nan 0.000 0.531 82 W N 0.062 121.362 121.300 -0.000 0.000 2.773 82 W HA 0.177 4.837 4.660 0.000 0.000 0.297 82 W C 0.220 176.739 176.519 -0.001 0.000 1.050 82 W CA -0.283 57.062 57.345 -0.000 0.000 1.467 82 W CB 0.520 29.979 29.460 -0.001 0.000 0.977 82 W HN -0.125 nan 8.180 nan 0.000 0.573 83 R N 1.307 121.924 120.500 0.194 0.000 3.256 83 R HA 0.237 4.578 4.340 0.000 0.000 0.263 83 R C 0.528 176.866 176.300 0.064 0.000 1.388 83 R CA 0.316 56.486 56.100 0.115 0.000 1.580 83 R CB 0.324 30.683 30.300 0.097 0.000 1.255 83 R HN -0.109 nan 8.270 nan 0.000 0.640 84 T N -3.355 111.231 114.554 0.052 0.000 1.910 84 T HA 0.226 4.576 4.350 0.000 0.000 0.167 84 T C 0.229 174.943 174.700 0.023 0.000 0.725 84 T CA -0.180 61.936 62.100 0.026 0.000 0.928 84 T CB 0.391 69.262 68.868 0.005 0.000 3.095 84 T HN 0.063 nan 8.240 nan 0.000 0.393 85 D N 0.461 120.870 120.400 0.015 0.000 2.348 85 D HA 0.216 4.856 4.640 0.000 0.000 0.283 85 D C 0.115 176.425 176.300 0.016 0.000 1.096 85 D CA -0.061 53.947 54.000 0.014 0.000 0.863 85 D CB 0.607 41.411 40.800 0.007 0.000 1.465 85 D HN 0.327 nan 8.370 nan 0.000 0.515 86 R N 0.966 121.472 120.500 0.011 0.000 2.748 86 R HA 0.734 5.074 4.340 0.000 0.000 0.283 86 R C -0.288 176.021 176.300 0.015 0.000 1.507 86 R CA -1.288 54.819 56.100 0.010 0.000 1.666 86 R CB -0.634 29.664 30.300 -0.003 0.000 1.237 86 R HN -0.051 nan 8.270 nan 0.000 0.633 87 A N 2.235 125.084 122.820 0.048 0.000 2.609 87 A HA 0.111 4.431 4.320 0.000 0.000 0.232 87 A C 0.343 177.975 177.584 0.080 0.000 1.041 87 A CA 0.127 52.222 52.037 0.097 0.000 0.753 87 A CB 0.107 19.201 19.000 0.157 0.000 0.966 87 A HN 0.613 nan 8.150 nan 0.000 0.510 88 L N 1.487 122.745 121.223 0.059 0.000 2.671 88 L HA 0.308 4.648 4.340 0.000 0.000 0.188 88 L C 1.560 178.545 176.870 0.191 0.000 1.165 88 L CA -0.613 54.239 54.840 0.020 0.000 0.926 88 L CB 0.016 41.936 42.059 -0.232 0.000 1.664 88 L HN 0.863 nan 8.230 nan 0.000 0.512 89 R N 0.650 121.263 120.500 0.188 0.000 2.641 89 R HA 0.015 4.355 4.340 0.000 0.000 0.269 89 R C 1.075 177.557 176.300 0.304 0.000 1.074 89 R CA -0.532 55.684 56.100 0.193 0.000 1.133 89 R CB 0.898 31.278 30.300 0.135 0.000 1.029 89 R HN 0.548 nan 8.270 nan 0.000 0.488 90 K N 2.719 123.217 120.400 0.165 0.000 1.991 90 K HA -0.177 4.143 4.320 0.000 0.000 0.212 90 K C 0.335 176.958 176.600 0.039 0.000 1.049 90 K CA 0.847 57.178 56.287 0.074 0.000 0.932 90 K CB -0.826 31.686 32.500 0.020 0.000 0.717 90 K HN 0.480 nan 8.250 nan 0.000 0.441 91 L N 2.392 123.659 121.223 0.073 0.000 2.827 91 L HA -0.088 4.253 4.340 0.000 0.000 0.637 91 L C -0.759 176.102 176.870 -0.014 0.000 1.007 91 L CA 0.514 55.391 54.840 0.062 0.000 1.336 91 L CB -0.784 41.359 42.059 0.141 0.000 1.826 91 L HN 0.371 nan 8.230 nan 0.000 0.871 92 E N 2.936 123.135 120.200 -0.002 0.000 2.148 92 E HA 0.580 4.930 4.350 0.000 0.000 0.308 92 E C 0.573 177.164 176.600 -0.015 0.000 1.278 92 E CA 0.664 57.050 56.400 -0.023 0.000 1.368 92 E CB 0.391 30.083 29.700 -0.015 0.000 1.229 92 E HN 0.573 nan 8.360 nan 0.000 0.494 93 A N 1.405 124.209 122.820 -0.027 0.000 2.581 93 A HA 0.810 5.130 4.320 0.000 0.000 0.290 93 A C -0.932 176.632 177.584 -0.033 0.000 1.119 93 A CA -0.733 51.300 52.037 -0.006 0.000 0.670 93 A CB 1.494 20.517 19.000 0.039 0.000 1.280 93 A HN 0.265 nan 8.150 nan 0.000 0.425 94 M N 0.161 119.756 119.600 -0.009 0.000 2.575 94 M HA 0.574 5.054 4.480 0.000 0.000 0.284 94 M C -1.635 174.671 176.300 0.010 0.000 1.253 94 M CA -0.254 55.026 55.300 -0.033 0.000 0.861 94 M CB 2.325 34.891 32.600 -0.057 0.000 1.733 94 M HN 0.560 nan 8.290 nan 0.000 0.462 95 L N 2.125 123.332 121.223 -0.027 0.000 2.370 95 L HA 0.670 5.010 4.340 0.000 0.000 0.266 95 L C -1.183 175.641 176.870 -0.076 0.000 1.002 95 L CA -0.757 54.076 54.840 -0.012 0.000 0.818 95 L CB 2.650 44.673 42.059 -0.060 0.000 1.325 95 L HN 0.629 nan 8.230 nan 0.000 0.418 96 I N 3.387 123.923 120.570 -0.057 0.000 2.390 96 I HA 0.318 4.488 4.170 0.000 0.000 0.283 96 I C -0.385 175.691 176.117 -0.069 0.000 1.016 96 I CA -0.745 60.510 61.300 -0.075 0.000 1.151 96 I CB 1.820 39.780 38.000 -0.066 0.000 1.293 96 I HN 0.290 nan 8.210 nan 0.000 0.458 97 V N 3.608 123.453 119.914 -0.115 0.000 2.581 97 V HA 1.013 5.133 4.120 0.000 0.000 0.303 97 V C -0.248 175.844 176.094 -0.003 0.000 1.041 97 V CA -0.356 61.896 62.300 -0.079 0.000 0.907 97 V CB 1.594 33.252 31.823 -0.275 0.000 0.994 97 V HN 0.761 nan 8.190 nan 0.000 0.442 98 A N 3.373 126.228 122.820 0.058 0.000 2.540 98 A HA 0.786 5.106 4.320 0.000 0.000 0.297 98 A C -1.083 176.556 177.584 0.092 0.000 1.056 98 A CA -0.237 51.837 52.037 0.062 0.000 0.700 98 A CB 1.700 20.718 19.000 0.030 0.000 1.280 98 A HN 1.236 nan 8.150 nan 0.000 0.398 99 D N 0.492 120.949 120.400 0.094 0.000 2.689 99 D HA 0.428 5.068 4.640 0.000 0.000 0.255 99 D C 0.482 176.827 176.300 0.075 0.000 1.113 99 D CA -0.100 53.960 54.000 0.101 0.000 1.115 99 D CB 0.106 40.983 40.800 0.129 0.000 1.334 99 D HN 0.419 nan 8.370 nan 0.000 0.621 100 E N -0.892 119.352 120.200 0.073 0.000 2.533 100 E HA -0.057 4.293 4.350 0.000 0.000 0.201 100 E C 0.932 177.563 176.600 0.051 0.000 1.097 100 E CA 1.039 57.473 56.400 0.056 0.000 0.887 100 E CB -0.473 29.259 29.700 0.053 0.000 0.855 100 E HN 0.621 nan 8.360 nan 0.000 0.540 101 K N -1.594 118.840 120.400 0.056 0.000 2.603 101 K HA 0.260 4.580 4.320 0.000 0.000 0.205 101 K C 0.242 176.866 176.600 0.040 0.000 1.500 101 K CA -0.251 56.064 56.287 0.046 0.000 1.059 101 K CB 0.529 33.059 32.500 0.051 0.000 1.416 101 K HN -0.106 nan 8.250 nan 0.000 0.562 102 E N 1.079 121.308 120.200 0.049 0.000 2.369 102 E HA 0.444 4.794 4.350 0.000 0.000 0.270 102 E C -1.323 175.299 176.600 0.036 0.000 0.909 102 E CA -0.739 55.684 56.400 0.039 0.000 0.775 102 E CB 2.474 32.202 29.700 0.046 0.000 1.270 102 E HN 0.053 nan 8.360 nan 0.000 0.445 103 S N 1.119 116.831 115.700 0.019 0.000 2.557 103 S HA 0.666 5.136 4.470 0.000 0.000 0.291 103 S C -1.058 173.537 174.600 -0.008 0.000 1.116 103 S CA -0.563 57.640 58.200 0.005 0.000 0.992 103 S CB 1.071 64.269 63.200 -0.005 0.000 1.028 103 S HN 0.254 nan 8.310 nan 0.000 0.484 104 L N 2.434 123.642 121.223 -0.025 0.000 2.409 104 L HA 0.670 5.010 4.340 0.000 0.000 0.255 104 L C -1.142 175.681 176.870 -0.078 0.000 1.027 104 L CA -0.510 54.303 54.840 -0.045 0.000 0.834 104 L CB 1.979 44.015 42.059 -0.038 0.000 1.426 104 L HN 0.750 nan 8.230 nan 0.000 0.411 105 I N 2.433 122.955 120.570 -0.079 0.000 2.466 105 I HA 0.580 4.750 4.170 0.000 0.000 0.289 105 I C -1.358 174.697 176.117 -0.103 0.000 1.026 105 I CA -0.368 60.877 61.300 -0.093 0.000 1.078 105 I CB 1.121 39.076 38.000 -0.075 0.000 1.249 105 I HN 0.449 nan 8.210 nan 0.000 0.429 106 I N 6.454 126.945 120.570 -0.131 0.000 2.433 106 I HA 0.355 4.525 4.170 0.000 0.000 0.292 106 I C 0.213 176.255 176.117 -0.126 0.000 1.001 106 I CA -0.555 60.672 61.300 -0.122 0.000 1.119 106 I CB 2.192 40.102 38.000 -0.150 0.000 1.289 106 I HN 0.531 nan 8.210 nan 0.000 0.438 107 T N 1.199 115.657 114.554 -0.161 0.000 2.943 107 T HA 0.358 4.708 4.350 0.000 0.000 0.284 107 T C 1.217 175.687 174.700 -0.383 0.000 1.015 107 T CA -0.338 61.631 62.100 -0.218 0.000 1.042 107 T CB 1.771 70.508 68.868 -0.219 0.000 1.055 107 T HN 0.749 nan 8.240 nan 0.000 0.500 108 G N 0.809 109.398 108.800 -0.352 0.000 2.535 108 G HA2 -0.006 3.954 3.960 0.000 0.000 0.218 108 G HA3 -0.006 3.954 3.960 0.000 0.000 0.218 108 G C 1.217 175.512 174.900 -1.009 0.000 1.122 108 G CA 0.862 45.681 45.100 -0.467 0.000 0.769 108 G HN 1.012 nan 8.290 nan 0.000 0.549 109 I N -4.024 115.993 120.570 -0.922 0.000 3.976 109 I HA 0.550 4.720 4.170 0.000 0.000 0.337 109 I C 1.083 176.573 176.117 -1.045 0.000 1.359 109 I CA 0.316 60.992 61.300 -1.040 0.000 1.098 109 I CB 0.462 38.190 38.000 -0.454 0.000 1.027 109 I HN 0.083 nan 8.210 nan 0.000 0.394 110 G N 2.003 110.208 108.800 -0.992 0.000 2.147 110 G HA2 -0.156 3.804 3.960 0.000 0.000 0.128 110 G HA3 -0.156 3.804 3.960 0.000 0.000 0.128 110 G C -0.948 173.926 174.900 -0.044 0.000 1.026 110 G CA -0.024 44.951 45.100 -0.207 0.000 0.693 110 G HN 0.607 nan 8.290 nan 0.000 0.499 111 D N -0.417 119.913 120.400 -0.117 0.000 2.819 111 D HA 0.629 5.269 4.640 0.000 0.000 0.232 111 D C 0.017 176.288 176.300 -0.049 0.000 1.160 111 D CA -0.552 53.416 54.000 -0.053 0.000 0.858 111 D CB 1.847 42.608 40.800 -0.066 0.000 1.610 111 D HN 0.894 nan 8.370 nan 0.000 0.481 112 V N -1.317 118.585 119.914 -0.020 0.000 2.513 112 V HA 0.880 5.000 4.120 0.000 0.000 0.299 112 V C -0.527 175.550 176.094 -0.028 0.000 1.035 112 V CA -0.796 61.490 62.300 -0.024 0.000 0.889 112 V CB 1.563 33.387 31.823 0.001 0.000 0.988 112 V HN 0.467 nan 8.190 nan 0.000 0.440 113 V N 4.365 124.256 119.914 -0.038 0.000 2.638 113 V HA 0.483 4.603 4.120 0.000 0.000 0.306 113 V C -0.187 175.889 176.094 -0.030 0.000 1.052 113 V CA -0.521 61.759 62.300 -0.033 0.000 0.885 113 V CB 1.706 33.504 31.823 -0.042 0.000 0.999 113 V HN 1.033 nan 8.190 nan 0.000 0.424 114 Q N 3.857 123.644 119.800 -0.022 0.000 2.227 114 Q HA 0.432 4.772 4.340 0.000 0.000 0.245 114 Q C -2.204 173.784 176.000 -0.021 0.000 0.926 114 Q CA -1.541 54.251 55.803 -0.018 0.000 0.895 114 Q CB 1.371 30.103 28.738 -0.010 0.000 1.230 114 Q HN 0.504 nan 8.270 nan 0.000 0.450 115 P HA 0.025 nan 4.420 nan 0.000 0.306 115 P C -0.660 176.630 177.300 -0.017 0.000 1.301 115 P CA -0.172 62.915 63.100 -0.021 0.000 0.744 115 P CB 0.578 32.266 31.700 -0.020 0.000 1.400 116 E N -0.713 119.477 120.200 -0.016 0.000 2.390 116 E HA 0.101 4.451 4.350 0.000 0.000 0.249 116 E C 1.271 177.865 176.600 -0.010 0.000 0.981 116 E CA -0.669 55.723 56.400 -0.013 0.000 0.860 116 E CB 0.439 30.131 29.700 -0.014 0.000 1.278 116 E HN 0.280 nan 8.360 nan 0.000 0.416 117 E N 1.048 121.244 120.200 -0.008 0.000 2.169 117 E HA -0.269 4.081 4.350 0.000 0.000 0.202 117 E C 1.317 177.913 176.600 -0.006 0.000 1.016 117 E CA 2.067 58.463 56.400 -0.006 0.000 0.817 117 E CB -0.493 29.205 29.700 -0.005 0.000 0.736 117 E HN 0.567 nan 8.360 nan 0.000 0.462 118 D N 0.203 120.599 120.400 -0.008 0.000 2.348 118 D HA -0.139 4.501 4.640 0.000 0.000 0.216 118 D C -0.011 176.283 176.300 -0.010 0.000 0.970 118 D CA 0.432 54.427 54.000 -0.008 0.000 0.889 118 D CB -0.390 40.404 40.800 -0.010 0.000 0.912 118 D HN 0.097 nan 8.370 nan 0.000 0.524 119 Q N -0.428 119.366 119.800 -0.011 0.000 2.452 119 Q HA -0.176 4.164 4.340 0.000 0.000 0.318 119 Q C -0.828 175.161 176.000 -0.018 0.000 1.386 119 Q CA 0.390 56.186 55.803 -0.012 0.000 0.872 119 Q CB -1.931 26.803 28.738 -0.007 0.000 1.151 119 Q HN 0.577 nan 8.270 nan 0.000 0.417 120 I N 1.096 121.652 120.570 -0.023 0.000 2.447 120 I HA 0.479 4.649 4.170 0.000 0.000 0.287 120 I C -0.118 175.977 176.117 -0.037 0.000 1.023 120 I CA -0.725 60.557 61.300 -0.030 0.000 1.083 120 I CB 1.427 39.409 38.000 -0.029 0.000 1.245 120 I HN 0.109 nan 8.210 nan 0.000 0.434 121 L N 5.634 126.830 121.223 -0.045 0.000 2.354 121 L HA 0.935 5.275 4.340 0.000 0.000 0.269 121 L C -0.394 176.437 176.870 -0.064 0.000 1.005 121 L CA -0.651 54.157 54.840 -0.053 0.000 0.819 121 L CB 2.168 44.196 42.059 -0.052 0.000 1.311 121 L HN 0.700 nan 8.230 nan 0.000 0.423 122 A N 3.502 126.280 122.820 -0.070 0.000 2.517 122 A HA 0.853 5.173 4.320 0.000 0.000 0.297 122 A C -1.146 176.386 177.584 -0.087 0.000 1.050 122 A CA -0.433 51.555 52.037 -0.082 0.000 0.694 122 A CB 1.708 20.659 19.000 -0.082 0.000 1.277 122 A HN 0.701 nan 8.150 nan 0.000 0.400 123 I N -1.116 119.399 120.570 -0.092 0.000 3.174 123 I HA 0.982 5.152 4.170 0.000 0.000 0.313 123 I C 0.312 176.375 176.117 -0.090 0.000 1.155 123 I CA -0.497 60.750 61.300 -0.089 0.000 0.977 123 I CB 2.128 40.081 38.000 -0.077 0.000 1.248 123 I HN 2.115 nan 8.210 nan 0.000 0.453 124 G N 2.011 110.761 108.800 -0.083 0.000 2.661 124 G HA2 -0.137 3.823 3.960 0.000 0.000 0.685 124 G HA3 -0.137 3.823 3.960 0.000 0.000 0.685 124 G C 0.312 175.162 174.900 -0.082 0.000 1.298 124 G CA 0.022 45.078 45.100 -0.072 0.000 0.855 124 G HN 1.571 nan 8.290 nan 0.000 0.560 125 S N -1.031 114.641 115.700 -0.047 0.000 2.383 125 S HA 0.059 4.529 4.470 0.000 0.000 0.229 125 S C 2.355 176.902 174.600 -0.089 0.000 1.030 125 S CA 2.137 60.322 58.200 -0.026 0.000 1.002 125 S CB -0.353 62.897 63.200 0.083 0.000 0.829 125 S HN 2.224 nan 8.310 nan 0.000 0.467 126 G N 0.262 109.036 108.800 -0.042 0.000 3.042 126 G HA2 0.404 4.364 3.960 0.000 0.000 0.212 126 G HA3 0.404 4.364 3.960 0.000 0.000 0.212 126 G C 1.190 175.967 174.900 -0.204 0.000 1.166 126 G CA 0.226 45.290 45.100 -0.060 0.000 0.767 126 G HN 0.618 nan 8.290 nan 0.000 0.546 127 G N 1.688 110.369 108.800 -0.198 0.000 2.513 127 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 127 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 127 G C 1.632 176.411 174.900 -0.202 0.000 1.160 127 G CA 0.974 45.971 45.100 -0.172 0.000 0.767 127 G HN 0.427 nan 8.290 nan 0.000 0.571 128 N N -0.322 118.178 118.700 -0.333 0.000 2.459 128 N HA -0.003 4.737 4.740 0.000 0.000 0.181 128 N C 1.748 177.176 175.510 -0.136 0.000 1.046 128 N CA 0.545 53.445 53.050 -0.251 0.000 0.904 128 N CB -0.200 38.130 38.487 -0.261 0.000 0.964 128 N HN 0.614 nan 8.380 nan 0.000 0.444 129 Y N 0.748 121.038 120.300 -0.017 0.000 2.206 129 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 129 Y C 2.508 178.391 175.900 -0.027 0.000 1.123 129 Y CA 0.520 58.610 58.100 -0.016 0.000 1.142 129 Y CB -0.075 38.379 38.460 -0.009 0.000 1.006 129 Y HN 0.011 nan 8.280 nan 0.000 0.518 130 A N 0.127 123.001 122.820 0.090 0.000 1.969 130 A HA -0.163 4.157 4.320 0.000 0.000 0.218 130 A C 2.068 179.647 177.584 -0.009 0.000 1.169 130 A CA 1.222 53.267 52.037 0.014 0.000 0.635 130 A CB -0.822 18.154 19.000 -0.040 0.000 0.810 130 A HN 0.435 nan 8.150 nan 0.000 0.445 131 L N -0.011 121.200 121.223 -0.019 0.000 2.046 131 L HA -0.101 4.239 4.340 0.000 0.000 0.208 131 L C 2.509 179.377 176.870 -0.004 0.000 1.077 131 L CA 2.506 57.330 54.840 -0.026 0.000 0.747 131 L CB -0.734 41.300 42.059 -0.042 0.000 0.896 131 L HN 0.293 nan 8.230 nan 0.000 0.432 132 S N -0.226 115.487 115.700 0.023 0.000 2.356 132 S HA -0.157 4.313 4.470 0.000 0.000 0.223 132 S C 2.086 176.699 174.600 0.020 0.000 1.032 132 S CA 1.162 59.380 58.200 0.031 0.000 1.005 132 S CB -0.645 62.593 63.200 0.065 0.000 0.867 132 S HN 0.669 nan 8.310 nan 0.000 0.449 133 A N 1.705 124.539 122.820 0.023 0.000 1.877 133 A HA 0.092 4.412 4.320 0.000 0.000 0.216 133 A C 2.384 179.966 177.584 -0.003 0.000 1.186 133 A CA 1.808 53.850 52.037 0.009 0.000 0.620 133 A CB -1.247 17.758 19.000 0.008 0.000 0.822 133 A HN 0.515 nan 8.150 nan 0.000 0.443 134 A N -0.279 122.534 122.820 -0.012 0.000 1.883 134 A HA -0.188 4.132 4.320 0.000 0.000 0.217 134 A C 2.235 179.812 177.584 -0.013 0.000 1.186 134 A CA 1.557 53.582 52.037 -0.019 0.000 0.624 134 A CB -0.546 18.435 19.000 -0.033 0.000 0.822 134 A HN 0.510 nan 8.150 nan 0.000 0.444 135 R N -0.614 119.879 120.500 -0.010 0.000 2.152 135 R HA -0.097 4.243 4.340 0.000 0.000 0.232 135 R C 2.355 178.653 176.300 -0.003 0.000 1.117 135 R CA 1.067 57.162 56.100 -0.007 0.000 0.981 135 R CB -0.429 29.868 30.300 -0.007 0.000 0.870 135 R HN 0.563 nan 8.270 nan 0.000 0.451 136 A N 1.082 123.902 122.820 -0.001 0.000 1.854 136 A HA -0.091 4.229 4.320 0.000 0.000 0.214 136 A C 2.010 179.594 177.584 0.000 0.000 1.192 136 A CA 0.803 52.841 52.037 0.001 0.000 0.611 136 A CB -0.260 18.742 19.000 0.004 0.000 0.832 136 A HN 0.049 nan 8.150 nan 0.000 0.442 137 L N -0.037 121.186 121.223 -0.001 0.000 2.083 137 L HA -0.112 4.228 4.340 0.000 0.000 0.209 137 L C 2.587 179.457 176.870 -0.000 0.000 1.083 137 L CA 1.304 56.144 54.840 0.000 0.000 0.752 137 L CB -1.490 40.569 42.059 -0.001 0.000 0.899 137 L HN 0.211 nan 8.230 nan 0.000 0.433 138 V N -0.194 119.719 119.914 -0.002 0.000 2.490 138 V HA -0.233 3.887 4.120 0.000 0.000 0.250 138 V C 2.246 178.339 176.094 -0.000 0.000 1.061 138 V CA 1.415 63.714 62.300 -0.002 0.000 1.064 138 V CB -0.412 31.408 31.823 -0.005 0.000 0.670 138 V HN 0.492 nan 8.190 nan 0.000 0.461 139 E N -0.099 120.100 120.200 -0.001 0.000 2.442 139 E HA 0.023 4.373 4.350 0.000 0.000 0.195 139 E C 0.751 177.351 176.600 0.001 0.000 1.030 139 E CA 0.368 56.768 56.400 -0.000 0.000 0.869 139 E CB 0.091 29.790 29.700 -0.001 0.000 0.857 139 E HN 0.578 nan 8.360 nan 0.000 0.505 140 N N 0.514 119.215 118.700 0.002 0.000 2.232 140 N HA 0.036 4.777 4.740 0.000 0.000 0.240 140 N C -0.365 175.147 175.510 0.003 0.000 1.307 140 N CA 0.309 53.360 53.050 0.002 0.000 0.859 140 N CB 1.564 40.053 38.487 0.002 0.000 1.260 140 N HN 0.093 nan 8.380 nan 0.000 0.501 141 T N -2.699 111.858 114.554 0.004 0.000 2.787 141 T HA 0.385 4.735 4.350 0.000 0.000 0.297 141 T C -0.411 174.292 174.700 0.005 0.000 1.221 141 T CA -0.454 61.649 62.100 0.005 0.000 1.006 141 T CB 2.409 71.280 68.868 0.006 0.000 1.328 141 T HN -0.280 nan 8.240 nan 0.000 0.509 142 E N 0.578 120.781 120.200 0.006 0.000 2.558 142 E HA 0.340 4.690 4.350 0.000 0.000 0.205 142 E C 0.298 176.904 176.600 0.010 0.000 1.006 142 E CA -0.278 56.127 56.400 0.007 0.000 0.961 142 E CB 0.098 29.802 29.700 0.006 0.000 1.044 142 E HN 0.565 nan 8.360 nan 0.000 0.465 143 L N 1.810 123.040 121.223 0.011 0.000 2.499 143 L HA -0.015 4.325 4.340 0.000 0.000 0.281 143 L C 1.144 178.026 176.870 0.020 0.000 1.234 143 L CA 0.173 55.023 54.840 0.016 0.000 0.839 143 L CB 0.155 42.224 42.059 0.017 0.000 1.104 143 L HN 0.037 nan 8.230 nan 0.000 0.500 144 S N 1.332 117.049 115.700 0.029 0.000 2.601 144 S HA 0.351 4.822 4.470 0.000 0.000 0.271 144 S C 1.038 175.669 174.600 0.051 0.000 1.305 144 S CA -0.277 57.947 58.200 0.040 0.000 1.022 144 S CB 1.657 64.886 63.200 0.047 0.000 0.940 144 S HN 0.701 nan 8.310 nan 0.000 0.525 145 A N 1.661 124.509 122.820 0.047 0.000 1.917 145 A HA -0.224 4.096 4.320 0.000 0.000 0.219 145 A C 2.206 179.816 177.584 0.042 0.000 1.182 145 A CA 2.063 54.118 52.037 0.030 0.000 0.633 145 A CB -1.612 17.399 19.000 0.020 0.000 0.819 145 A HN 1.061 nan 8.150 nan 0.000 0.448 146 H N 0.118 119.183 119.070 -0.009 0.000 2.421 146 H HA -0.075 4.481 4.556 0.000 0.000 0.298 146 H C 1.884 177.206 175.328 -0.010 0.000 1.087 146 H CA 1.812 57.855 56.048 -0.008 0.000 1.330 146 H CB 0.011 29.774 29.762 0.003 0.000 1.388 146 H HN 0.717 nan 8.280 nan 0.000 0.526 147 E N -0.041 120.268 120.200 0.181 0.000 2.028 147 E HA -0.079 4.271 4.350 0.000 0.000 0.190 147 E C 2.580 179.212 176.600 0.054 0.000 0.984 147 E CA 0.948 57.418 56.400 0.117 0.000 0.800 147 E CB 0.109 29.849 29.700 0.067 0.000 0.758 147 E HN 0.417 nan 8.360 nan 0.000 0.448 148 I N 1.175 121.759 120.570 0.024 0.000 2.163 148 I HA -0.276 3.894 4.170 0.000 0.000 0.243 148 I C 2.456 178.544 176.117 -0.048 0.000 1.085 148 I CA 0.876 62.170 61.300 -0.009 0.000 1.347 148 I CB -0.361 37.632 38.000 -0.011 0.000 1.044 148 I HN -0.014 nan 8.210 nan 0.000 0.408 149 V N 0.617 120.486 119.914 -0.075 0.000 2.255 149 V HA -0.293 3.827 4.120 0.000 0.000 0.247 149 V C 2.633 178.607 176.094 -0.200 0.000 1.051 149 V CA 2.077 64.289 62.300 -0.148 0.000 1.018 149 V CB -0.667 31.038 31.823 -0.196 0.000 0.641 149 V HN 0.471 nan 8.190 nan 0.000 0.445 150 E N 0.477 120.592 120.200 -0.141 0.000 2.038 150 E HA -0.287 4.063 4.350 0.000 0.000 0.195 150 E C 2.258 178.786 176.600 -0.120 0.000 1.000 150 E CA 1.899 58.222 56.400 -0.128 0.000 0.803 150 E CB -0.156 29.599 29.700 0.093 0.000 0.750 150 E HN 0.456 nan 8.360 nan 0.000 0.448 151 K N 0.358 120.738 120.400 -0.032 0.000 2.015 151 K HA -0.115 4.205 4.320 0.000 0.000 0.216 151 K C 2.368 178.941 176.600 -0.046 0.000 1.052 151 K CA 1.992 58.274 56.287 -0.008 0.000 0.937 151 K CB -0.540 31.962 32.500 0.003 0.000 0.719 151 K HN 0.005 nan 8.250 nan 0.000 0.446 152 S N 0.722 116.375 115.700 -0.080 0.000 2.353 152 S HA -0.142 4.328 4.470 0.000 0.000 0.222 152 S C 1.902 176.426 174.600 -0.127 0.000 1.035 152 S CA 1.389 59.541 58.200 -0.080 0.000 1.025 152 S CB -0.434 62.717 63.200 -0.082 0.000 0.902 152 S HN 0.180 nan 8.310 nan 0.000 0.440 153 L N 0.971 122.022 121.223 -0.286 0.000 2.013 153 L HA -0.211 4.129 4.340 0.000 0.000 0.212 153 L C 2.789 179.525 176.870 -0.224 0.000 1.073 153 L CA 1.683 56.259 54.840 -0.439 0.000 0.753 153 L CB -0.470 40.922 42.059 -1.113 0.000 0.890 153 L HN 0.284 nan 8.230 nan 0.000 0.432 154 R N 0.571 121.008 120.500 -0.105 0.000 2.081 154 R HA -0.168 4.172 4.340 0.000 0.000 0.235 154 R C 2.288 178.658 176.300 0.117 0.000 1.131 154 R CA 1.541 57.788 56.100 0.245 0.000 0.960 154 R CB -0.230 30.234 30.300 0.274 0.000 0.856 154 R HN 0.298 nan 8.270 nan 0.000 0.436 155 I N 0.536 121.134 120.570 0.048 0.000 2.361 155 I HA -0.224 3.946 4.170 0.000 0.000 0.251 155 I C 2.437 178.578 176.117 0.040 0.000 1.133 155 I CA 1.169 62.489 61.300 0.032 0.000 1.413 155 I CB -0.339 37.671 38.000 0.017 0.000 1.073 155 I HN 0.334 nan 8.210 nan 0.000 0.424 156 A N 0.784 123.640 122.820 0.061 0.000 1.929 156 A HA -0.046 4.274 4.320 0.000 0.000 0.216 156 A C 2.418 180.078 177.584 0.126 0.000 1.176 156 A CA 1.593 53.706 52.037 0.126 0.000 0.628 156 A CB -1.198 17.866 19.000 0.106 0.000 0.816 156 A HN 0.436 nan 8.150 nan 0.000 0.444 157 G N -0.401 108.472 108.800 0.122 0.000 2.443 157 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 157 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 157 G C 1.002 175.945 174.900 0.073 0.000 1.131 157 G CA 1.083 46.262 45.100 0.131 0.000 0.775 157 G HN 0.433 nan 8.290 nan 0.000 0.547 158 D N 0.420 120.849 120.400 0.049 0.000 2.178 158 D HA -0.014 4.626 4.640 0.000 0.000 0.202 158 D C 2.389 178.663 176.300 -0.042 0.000 0.974 158 D CA 0.497 54.499 54.000 0.004 0.000 0.841 158 D CB 0.100 40.900 40.800 -0.000 0.000 0.953 158 D HN 0.402 nan 8.370 nan 0.000 0.478 159 I N -0.396 120.130 120.570 -0.072 0.000 2.731 159 I HA -0.013 4.158 4.170 0.000 0.000 0.260 159 I C 0.999 177.055 176.117 -0.102 0.000 1.138 159 I CA 0.024 61.215 61.300 -0.181 0.000 1.461 159 I CB 0.550 38.275 38.000 -0.458 0.000 1.128 159 I HN -0.041 nan 8.210 nan 0.000 0.438 160 C N 2.350 121.674 119.300 0.040 0.000 2.325 160 C HA 0.249 4.709 4.460 0.000 0.000 0.347 160 C C 2.041 177.046 174.990 0.025 0.000 1.263 160 C CA -0.766 58.326 59.018 0.123 0.000 1.806 160 C CB 0.334 28.230 27.740 0.260 0.000 2.405 160 C HN 0.381 nan 8.230 nan 0.000 0.537 161 V N 3.422 123.277 119.914 -0.099 0.000 3.141 161 V HA 0.108 4.228 4.120 0.000 0.000 0.265 161 V C 1.000 176.926 176.094 -0.279 0.000 1.126 161 V CA 1.378 63.531 62.300 -0.245 0.000 1.141 161 V CB -0.983 30.587 31.823 -0.422 0.000 0.743 161 V HN 0.797 nan 8.190 nan 0.000 0.492 162 F N 0.782 120.763 119.950 0.051 0.000 2.664 162 F HA 0.443 4.970 4.527 0.000 0.000 0.303 162 F C 0.853 176.681 175.800 0.046 0.000 1.092 162 F CA -0.216 57.810 58.000 0.043 0.000 1.305 162 F CB 0.134 39.157 39.000 0.039 0.000 1.054 162 F HN 0.058 nan 8.300 nan 0.000 0.565 163 T N 0.972 115.641 114.554 0.192 0.000 2.848 163 T HA 0.311 4.661 4.350 0.000 0.000 0.285 163 T C -0.139 174.635 174.700 0.125 0.000 0.995 163 T CA -0.860 61.332 62.100 0.153 0.000 0.970 163 T CB 1.793 70.751 68.868 0.150 0.000 0.976 163 T HN 0.255 nan 8.240 nan 0.000 0.441 164 N N 0.113 118.887 118.700 0.124 0.000 2.823 164 N HA 0.403 5.144 4.740 0.000 0.000 0.324 164 N C 0.746 176.332 175.510 0.127 0.000 1.336 164 N CA -0.768 52.335 53.050 0.088 0.000 0.861 164 N CB 0.945 39.458 38.487 0.042 0.000 1.157 164 N HN 0.480 nan 8.380 nan 0.000 0.585 165 T N -3.917 110.618 114.554 -0.032 0.000 3.092 165 T HA 0.132 4.482 4.350 0.000 0.000 0.258 165 T C 0.162 174.384 174.700 -0.797 0.000 1.031 165 T CA -0.429 61.478 62.100 -0.321 0.000 0.925 165 T CB -0.629 68.076 68.868 -0.270 0.000 1.036 165 T HN 0.431 nan 8.240 nan 0.000 0.544 166 N N 1.785 120.277 118.700 -0.348 0.000 2.521 166 N HA 0.256 4.996 4.740 0.000 0.000 0.236 166 N C -0.938 174.521 175.510 -0.085 0.000 1.067 166 N CA -0.478 52.404 53.050 -0.281 0.000 0.939 166 N CB -0.014 38.409 38.487 -0.107 0.000 1.201 166 N HN 0.403 nan 8.380 nan 0.000 0.511 167 F N 0.597 120.542 119.950 -0.008 0.000 2.370 167 F HA 0.311 4.838 4.527 0.000 0.000 0.319 167 F C 1.054 176.839 175.800 -0.024 0.000 1.129 167 F CA -0.636 57.351 58.000 -0.022 0.000 1.109 167 F CB 1.179 40.168 39.000 -0.018 0.000 1.262 167 F HN 0.078 nan 8.300 nan 0.000 0.534 168 T N 2.833 117.491 114.554 0.172 0.000 3.089 168 T HA 0.436 4.786 4.350 0.000 0.000 0.340 168 T C -0.581 174.126 174.700 0.011 0.000 1.008 168 T CA -0.394 61.745 62.100 0.064 0.000 1.096 168 T CB 0.354 69.228 68.868 0.009 0.000 1.024 168 T HN 0.287 nan 8.240 nan 0.000 0.477 169 I N 2.612 123.190 120.570 0.013 0.000 2.441 169 I HA 0.530 4.700 4.170 0.000 0.000 0.295 169 I C -0.074 176.019 176.117 -0.040 0.000 0.994 169 I CA -0.927 60.329 61.300 -0.074 0.000 1.144 169 I CB 1.665 39.546 38.000 -0.197 0.000 1.314 169 I HN 0.340 nan 8.210 nan 0.000 0.445 170 E N 5.443 125.608 120.200 -0.057 0.000 2.312 170 E HA 0.514 4.864 4.350 0.000 0.000 0.267 170 E C -1.159 175.433 176.600 -0.012 0.000 0.894 170 E CA -0.667 55.730 56.400 -0.004 0.000 0.773 170 E CB 2.862 32.571 29.700 0.015 0.000 1.241 170 E HN 0.698 nan 8.360 nan 0.000 0.432 171 E N 0.956 121.177 120.200 0.035 0.000 2.383 171 E HA 0.529 4.879 4.350 0.000 0.000 0.275 171 E C -1.000 175.631 176.600 0.051 0.000 0.918 171 E CA -0.796 55.630 56.400 0.043 0.000 0.764 171 E CB 1.446 31.201 29.700 0.093 0.000 1.252 171 E HN 0.199 nan 8.360 nan 0.000 0.449 172 L N 3.148 124.398 121.223 0.046 0.000 2.313 172 L HA 0.300 4.640 4.340 0.000 0.000 0.273 172 L C -1.552 175.344 176.870 0.043 0.000 1.028 172 L CA -1.770 53.098 54.840 0.046 0.000 0.871 172 L CB 1.169 43.258 42.059 0.049 0.000 1.242 172 L HN 0.587 nan 8.230 nan 0.000 0.434 173 P HA -0.109 nan 4.420 nan 0.000 0.211 173 P C 0.314 177.633 177.300 0.031 0.000 1.179 173 P CA 1.422 64.544 63.100 0.036 0.000 0.910 173 P CB 0.268 31.988 31.700 0.033 0.000 0.785 174 N N 0.000 118.717 118.700 0.029 0.000 1.763 174 N HA 0.000 4.740 4.740 0.000 0.000 0.220 174 N CA 0.000 nan 53.050 nan 0.000 0.885 174 N CB 0.000 nan 38.487 nan 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667