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 3oaq_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 M N 1.514 121.112 119.600 -0.004 0.000 2.426 2 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 2 M C 1.760 178.058 176.300 -0.004 0.000 1.068 2 M CA 1.508 56.806 55.300 -0.003 0.000 1.066 2 M CB -0.597 32.002 32.600 -0.001 0.000 1.399 2 M HN 0.569 nan 8.290 nan 0.000 0.449 3 Q N 0.077 119.874 119.800 -0.005 0.000 2.234 3 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 3 Q C 0.234 176.229 176.000 -0.008 0.000 0.980 3 Q CA 0.767 56.566 55.803 -0.006 0.000 0.869 3 Q CB -0.073 28.661 28.738 -0.007 0.000 0.912 3 Q HN 0.348 nan 8.270 nan 0.000 0.436 4 D N -0.850 119.543 120.400 -0.010 0.000 2.358 4 D HA 0.110 4.750 4.640 -0.000 0.000 0.253 4 D C -2.106 174.187 176.300 -0.012 0.000 1.288 4 D CA -2.125 51.867 54.000 -0.014 0.000 0.950 4 D CB 1.428 42.215 40.800 -0.021 0.000 1.197 4 D HN -0.176 nan 8.370 nan 0.000 0.550 5 P HA -0.003 nan 4.420 nan 0.000 0.221 5 P C 1.534 178.830 177.300 -0.006 0.000 1.155 5 P CA 0.107 63.204 63.100 -0.005 0.000 0.812 5 P CB 0.688 32.387 31.700 -0.000 0.000 0.801 6 I N 0.727 121.291 120.570 -0.010 0.000 2.315 6 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 6 I C 2.441 178.546 176.117 -0.020 0.000 1.117 6 I CA 1.101 62.393 61.300 -0.013 0.000 1.404 6 I CB -2.101 35.890 38.000 -0.015 0.000 1.071 6 I HN -0.081 nan 8.210 nan 0.000 0.419 7 A N 0.206 123.010 122.820 -0.026 0.000 2.066 7 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 7 A C 2.155 179.725 177.584 -0.024 0.000 1.157 7 A CA 1.266 53.283 52.037 -0.033 0.000 0.670 7 A CB -0.525 18.451 19.000 -0.039 0.000 0.804 7 A HN 0.428 nan 8.150 nan 0.000 0.453 8 D N -0.373 120.018 120.400 -0.016 0.000 2.078 8 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 8 D C 1.945 178.242 176.300 -0.006 0.000 0.990 8 D CA 1.659 55.654 54.000 -0.009 0.000 0.827 8 D CB -0.217 40.581 40.800 -0.005 0.000 0.975 8 D HN 0.417 nan 8.370 nan 0.000 0.451 9 M N 0.609 120.207 119.600 -0.004 0.000 2.110 9 M HA -0.243 4.237 4.480 -0.000 0.000 0.257 9 M C 2.444 178.741 176.300 -0.006 0.000 1.071 9 M CA 1.452 56.753 55.300 0.001 0.000 1.096 9 M CB -0.336 32.266 32.600 0.004 0.000 1.300 9 M HN 0.082 nan 8.290 nan 0.000 0.411 10 L N -0.902 120.310 121.223 -0.017 0.000 2.010 10 L HA -0.307 4.033 4.340 -0.000 0.000 0.219 10 L C 2.539 179.392 176.870 -0.028 0.000 1.077 10 L CA 2.482 57.304 54.840 -0.030 0.000 0.773 10 L CB -1.442 40.592 42.059 -0.042 0.000 0.892 10 L HN 0.462 nan 8.230 nan 0.000 0.436 11 T N -1.383 113.157 114.554 -0.023 0.000 2.942 11 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 11 T C 1.989 176.684 174.700 -0.008 0.000 1.062 11 T CA 0.856 62.944 62.100 -0.019 0.000 1.139 11 T CB 0.033 68.890 68.868 -0.018 0.000 0.883 11 T HN 0.189 nan 8.240 nan 0.000 0.468 12 R N 0.130 120.628 120.500 -0.003 0.000 2.091 12 R HA 0.010 4.350 4.340 -0.000 0.000 0.238 12 R C 2.298 178.605 176.300 0.012 0.000 1.136 12 R CA 1.475 57.579 56.100 0.007 0.000 0.959 12 R CB -0.312 29.995 30.300 0.011 0.000 0.856 12 R HN 0.448 nan 8.270 nan 0.000 0.437 13 I N -0.120 120.454 120.570 0.008 0.000 2.099 13 I HA -0.341 3.829 4.170 -0.000 0.000 0.239 13 I C 2.638 178.754 176.117 -0.001 0.000 1.066 13 I CA 1.546 62.851 61.300 0.008 0.000 1.324 13 I CB -0.443 37.554 38.000 -0.005 0.000 1.037 13 I HN 0.220 nan 8.210 nan 0.000 0.401 14 R N 1.386 121.876 120.500 -0.017 0.000 2.134 14 R HA -0.252 4.087 4.340 -0.000 0.000 0.248 14 R C 1.989 178.284 176.300 -0.008 0.000 1.143 14 R CA 2.563 58.649 56.100 -0.024 0.000 0.957 14 R CB -0.267 30.015 30.300 -0.028 0.000 0.867 14 R HN 0.372 nan 8.270 nan 0.000 0.441 15 N N -0.501 118.201 118.700 0.003 0.000 2.300 15 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 15 N C 1.562 177.091 175.510 0.032 0.000 1.016 15 N CA 1.265 54.323 53.050 0.014 0.000 0.876 15 N CB -0.611 37.883 38.487 0.012 0.000 0.979 15 N HN 0.434 nan 8.380 nan 0.000 0.432 16 G N 1.477 110.299 108.800 0.038 0.000 2.480 16 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 16 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 16 G C 1.384 176.347 174.900 0.105 0.000 1.200 16 G CA 0.614 45.754 45.100 0.067 0.000 0.782 16 G HN 0.190 nan 8.290 nan 0.000 0.554 17 Q N 0.582 120.424 119.800 0.070 0.000 1.998 17 Q HA -0.271 4.069 4.340 -0.000 0.000 0.209 17 Q C 3.066 179.105 176.000 0.065 0.000 1.002 17 Q CA 1.831 57.648 55.803 0.023 0.000 0.858 17 Q CB -1.126 27.554 28.738 -0.096 0.000 0.932 17 Q HN 0.410 nan 8.270 nan 0.000 0.416 18 A N 1.239 124.078 122.820 0.032 0.000 1.923 18 A HA -0.267 4.053 4.320 -0.000 0.000 0.222 18 A C 2.027 179.654 177.584 0.071 0.000 1.258 18 A CA 2.717 54.778 52.037 0.039 0.000 0.670 18 A CB -0.856 18.159 19.000 0.025 0.000 0.834 18 A HN 0.470 nan 8.150 nan 0.000 0.470 19 A N -1.821 121.048 122.820 0.082 0.000 2.411 19 A HA 0.355 4.675 4.320 -0.000 0.000 0.251 19 A C 0.752 178.403 177.584 0.112 0.000 1.317 19 A CA 0.464 52.548 52.037 0.079 0.000 0.904 19 A CB -0.824 18.208 19.000 0.055 0.000 0.993 19 A HN 0.632 nan 8.150 nan 0.000 0.504 20 N N -0.521 118.302 118.700 0.205 0.000 2.678 20 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 20 N C -0.314 175.278 175.510 0.136 0.000 1.136 20 N CA 0.661 53.892 53.050 0.302 0.000 0.757 20 N CB -0.413 38.163 38.487 0.148 0.000 1.135 20 N HN 0.379 nan 8.380 nan 0.000 0.565 21 K N 0.860 121.362 120.400 0.171 0.000 2.412 21 K HA 0.198 4.518 4.320 -0.000 0.000 0.281 21 K C 0.911 177.582 176.600 0.117 0.000 1.027 21 K CA 0.434 56.776 56.287 0.091 0.000 0.989 21 K CB 0.964 33.512 32.500 0.081 0.000 0.935 21 K HN 0.255 nan 8.250 nan 0.000 0.475 22 A N 2.688 125.507 122.820 -0.002 0.000 2.238 22 A HA 0.242 4.562 4.320 -0.000 0.000 0.210 22 A C 0.490 178.106 177.584 0.054 0.000 1.179 22 A CA 0.687 52.725 52.037 0.002 0.000 0.827 22 A CB 0.293 19.231 19.000 -0.103 0.000 0.856 22 A HN 0.600 nan 8.150 nan 0.000 0.488 23 A N -0.765 122.083 122.820 0.046 0.000 2.414 23 A HA 0.667 4.987 4.320 -0.000 0.000 0.306 23 A C -1.207 176.405 177.584 0.046 0.000 1.054 23 A CA -0.423 51.638 52.037 0.040 0.000 0.724 23 A CB 1.684 20.694 19.000 0.017 0.000 1.267 23 A HN 0.435 nan 8.150 nan 0.000 0.418 24 V N 2.040 121.981 119.914 0.044 0.000 2.612 24 V HA 0.637 4.757 4.120 -0.000 0.000 0.301 24 V C 0.118 176.233 176.094 0.035 0.000 1.059 24 V CA 0.121 62.446 62.300 0.042 0.000 0.886 24 V CB 2.097 33.950 31.823 0.050 0.000 1.007 24 V HN 1.278 nan 8.190 nan 0.000 0.426 25 T N 3.277 117.848 114.554 0.029 0.000 2.949 25 T HA 0.963 5.313 4.350 -0.000 0.000 0.287 25 T C -0.615 174.100 174.700 0.025 0.000 1.034 25 T CA -0.725 61.390 62.100 0.026 0.000 1.018 25 T CB 2.117 70.998 68.868 0.020 0.000 1.135 25 T HN 1.267 nan 8.240 nan 0.000 0.532 26 M N -0.793 118.822 119.600 0.025 0.000 2.689 26 M HA 0.398 4.878 4.480 -0.000 0.000 0.274 26 M C -3.408 172.906 176.300 0.023 0.000 0.962 26 M CA -1.309 54.004 55.300 0.022 0.000 0.838 26 M CB 0.909 33.522 32.600 0.023 0.000 1.784 26 M HN 0.354 nan 8.290 nan 0.000 0.568 27 P HA 0.067 nan 4.420 nan 0.000 0.263 27 P C -0.757 176.556 177.300 0.022 0.000 1.175 27 P CA 0.416 63.527 63.100 0.018 0.000 0.761 27 P CB 0.783 32.491 31.700 0.014 0.000 0.794 28 S N 1.820 117.535 115.700 0.024 0.000 2.654 28 S HA 0.660 5.130 4.470 -0.000 0.000 0.283 28 S C -0.362 174.250 174.600 0.020 0.000 1.180 28 S CA -0.314 57.903 58.200 0.028 0.000 1.021 28 S CB 0.346 63.569 63.200 0.038 0.000 1.018 28 S HN 0.483 nan 8.310 nan 0.000 0.532 29 S N 2.553 118.263 115.700 0.017 0.000 2.595 29 S HA 0.514 4.984 4.470 -0.000 0.000 0.281 29 S C 0.488 175.092 174.600 0.006 0.000 1.117 29 S CA -0.732 57.474 58.200 0.011 0.000 0.873 29 S CB 1.346 64.551 63.200 0.008 0.000 1.108 29 S HN 0.583 nan 8.310 nan 0.000 0.477 30 K N 0.888 121.289 120.400 0.002 0.000 2.044 30 K HA -0.073 4.247 4.320 -0.000 0.000 0.210 30 K C 1.853 178.447 176.600 -0.010 0.000 1.049 30 K CA 1.745 58.028 56.287 -0.006 0.000 0.927 30 K CB -1.141 31.355 32.500 -0.006 0.000 0.713 30 K HN 0.628 nan 8.250 nan 0.000 0.443 31 L N 1.683 122.903 121.223 -0.004 0.000 2.093 31 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 31 L C 1.875 178.743 176.870 -0.004 0.000 1.085 31 L CA 1.750 56.587 54.840 -0.004 0.000 0.755 31 L CB -0.341 41.719 42.059 0.002 0.000 0.904 31 L HN 0.068 nan 8.230 nan 0.000 0.435 32 K N -0.862 119.538 120.400 0.001 0.000 2.001 32 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 32 K C 1.921 178.523 176.600 0.002 0.000 1.050 32 K CA 1.965 58.256 56.287 0.007 0.000 0.934 32 K CB -0.691 31.819 32.500 0.016 0.000 0.718 32 K HN 0.249 nan 8.250 nan 0.000 0.443 33 V N 1.581 121.490 119.914 -0.008 0.000 2.220 33 V HA -0.370 3.750 4.120 -0.000 0.000 0.250 33 V C 2.406 178.456 176.094 -0.073 0.000 1.053 33 V CA 2.298 64.570 62.300 -0.046 0.000 1.019 33 V CB -1.036 30.747 31.823 -0.067 0.000 0.646 33 V HN 0.507 nan 8.190 nan 0.000 0.455 34 A N -0.610 122.171 122.820 -0.065 0.000 1.985 34 A HA -0.296 4.024 4.320 -0.000 0.000 0.223 34 A C 2.131 179.695 177.584 -0.033 0.000 1.189 34 A CA 2.689 54.692 52.037 -0.057 0.000 0.658 34 A CB -0.741 18.238 19.000 -0.034 0.000 0.820 34 A HN 0.592 nan 8.150 nan 0.000 0.464 35 I N -0.977 119.585 120.570 -0.014 0.000 2.162 35 I HA -0.229 3.941 4.170 -0.000 0.000 0.238 35 I C 3.034 179.163 176.117 0.019 0.000 1.076 35 I CA 0.994 62.298 61.300 0.006 0.000 1.353 35 I CB -0.632 37.374 38.000 0.009 0.000 1.063 35 I HN 0.382 nan 8.210 nan 0.000 0.408 36 A N 1.156 123.990 122.820 0.022 0.000 1.958 36 A HA -0.322 3.998 4.320 -0.000 0.000 0.221 36 A C 2.135 179.749 177.584 0.050 0.000 1.178 36 A CA 2.345 54.417 52.037 0.059 0.000 0.642 36 A CB -1.107 17.950 19.000 0.094 0.000 0.816 36 A HN 0.567 nan 8.150 nan 0.000 0.453 37 N N 0.283 118.963 118.700 -0.033 0.000 2.036 37 N HA -0.167 4.573 4.740 -0.000 0.000 0.195 37 N C 1.724 177.241 175.510 0.011 0.000 1.037 37 N CA 2.233 55.245 53.050 -0.063 0.000 0.855 37 N CB -0.333 38.079 38.487 -0.125 0.000 1.033 37 N HN 0.267 nan 8.380 nan 0.000 0.423 38 V N 2.015 121.946 119.914 0.028 0.000 2.307 38 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 38 V C 2.659 178.823 176.094 0.117 0.000 1.045 38 V CA 1.128 63.465 62.300 0.061 0.000 1.024 38 V CB -0.562 31.300 31.823 0.065 0.000 0.651 38 V HN 0.284 nan 8.190 nan 0.000 0.449 39 L N 0.017 121.324 121.223 0.140 0.000 2.051 39 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 39 L C 2.587 179.573 176.870 0.193 0.000 1.076 39 L CA 2.270 57.243 54.840 0.222 0.000 0.758 39 L CB -0.725 41.427 42.059 0.154 0.000 0.890 39 L HN 0.377 nan 8.230 nan 0.000 0.433 40 K N 0.683 121.164 120.400 0.134 0.000 1.980 40 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 40 K C 1.306 177.941 176.600 0.058 0.000 1.043 40 K CA 1.330 57.685 56.287 0.113 0.000 0.938 40 K CB 0.010 32.609 32.500 0.165 0.000 0.724 40 K HN -0.031 nan 8.250 nan 0.000 0.438 41 E N 1.059 121.289 120.200 0.050 0.000 2.528 41 E HA -0.037 4.313 4.350 -0.000 0.000 0.237 41 E C -0.525 176.067 176.600 -0.014 0.000 1.408 41 E CA 0.337 56.746 56.400 0.015 0.000 1.571 41 E CB 0.124 29.833 29.700 0.016 0.000 1.395 41 E HN 0.233 nan 8.360 nan 0.000 0.438 42 E N -1.508 118.663 120.200 -0.047 0.000 2.671 42 E HA 0.149 4.499 4.350 -0.000 0.000 0.204 42 E C 0.845 177.213 176.600 -0.386 0.000 0.940 42 E CA 0.428 56.740 56.400 -0.146 0.000 1.328 42 E CB 0.861 30.544 29.700 -0.027 0.000 1.214 42 E HN 0.268 nan 8.360 nan 0.000 0.624 43 G N 1.099 109.743 108.800 -0.261 0.000 2.195 43 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 43 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 43 G C 0.729 175.469 174.900 -0.268 0.000 0.984 43 G CA 0.252 45.168 45.100 -0.306 0.000 0.633 43 G HN 0.214 nan 8.290 nan 0.000 0.525 44 F N 1.285 121.221 119.950 -0.023 0.000 2.661 44 F HA 0.414 4.941 4.527 0.000 0.000 0.298 44 F C 1.648 177.441 175.800 -0.011 0.000 1.137 44 F CA 0.902 58.887 58.000 -0.025 0.000 1.454 44 F CB 0.046 39.037 39.000 -0.015 0.000 1.103 44 F HN 0.476 nan 8.300 nan 0.000 0.577 45 I N -4.524 116.139 120.570 0.154 0.000 3.195 45 I HA 0.350 4.520 4.170 -0.000 0.000 0.313 45 I C 0.830 176.994 176.117 0.078 0.000 1.237 45 I CA -0.914 60.454 61.300 0.114 0.000 0.963 45 I CB 1.791 39.864 38.000 0.123 0.000 1.278 45 I HN -0.257 nan 8.210 nan 0.000 0.460 46 E N 1.055 121.298 120.200 0.071 0.000 2.046 46 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 46 E C -0.534 176.093 176.600 0.045 0.000 0.982 46 E CA 1.642 58.070 56.400 0.046 0.000 0.800 46 E CB 0.343 30.066 29.700 0.038 0.000 0.756 46 E HN 0.851 nan 8.360 nan 0.000 0.449 47 D N -1.851 118.580 120.400 0.051 0.000 2.926 47 D HA -0.031 4.609 4.640 -0.000 0.000 0.272 47 D C -0.022 176.312 176.300 0.057 0.000 1.172 47 D CA -0.496 53.544 54.000 0.066 0.000 0.731 47 D CB -0.338 40.433 40.800 -0.049 0.000 1.282 47 D HN 0.031 nan 8.370 nan 0.000 0.430 48 F N 0.383 120.349 119.950 0.027 0.000 1.983 48 F HA 0.674 5.201 4.527 -0.000 0.000 0.219 48 F C 0.391 176.204 175.800 0.021 0.000 0.907 48 F CA -0.115 57.900 58.000 0.025 0.000 1.180 48 F CB -0.129 38.884 39.000 0.022 0.000 2.003 48 F HN 0.609 nan 8.300 nan 0.000 0.563 49 K N -0.811 119.562 120.400 -0.046 0.000 3.136 49 K HA 0.243 4.563 4.320 -0.000 0.000 0.392 49 K C -2.234 174.419 176.600 0.088 0.000 1.300 49 K CA -0.181 56.007 56.287 -0.164 0.000 1.021 49 K CB 0.726 33.111 32.500 -0.193 0.000 1.235 49 K HN 0.659 nan 8.250 nan 0.000 0.439 50 V N 3.793 123.778 119.914 0.118 0.000 2.235 50 V HA 0.296 4.416 4.120 -0.000 0.000 0.266 50 V C -0.783 175.345 176.094 0.057 0.000 1.055 50 V CA -0.204 62.162 62.300 0.109 0.000 0.844 50 V CB 0.969 32.877 31.823 0.143 0.000 1.097 50 V HN 0.639 nan 8.190 nan 0.000 0.453 51 E N 4.483 124.703 120.200 0.033 0.000 2.261 51 E HA 0.542 4.892 4.350 -0.000 0.000 0.308 51 E C 0.469 177.081 176.600 0.021 0.000 1.400 51 E CA 0.348 56.759 56.400 0.019 0.000 1.542 51 E CB 0.686 30.390 29.700 0.006 0.000 1.369 51 E HN 0.827 nan 8.360 nan 0.000 0.493 52 G N -0.048 108.768 108.800 0.026 0.000 2.672 52 G HA2 0.313 4.273 3.960 -0.000 0.000 0.292 52 G HA3 0.313 4.273 3.960 -0.000 0.000 0.292 52 G C -0.427 174.486 174.900 0.021 0.000 1.375 52 G CA -0.591 44.522 45.100 0.022 0.000 0.890 52 G HN 0.065 nan 8.290 nan 0.000 0.476 53 D N -0.535 119.875 120.400 0.017 0.000 3.013 53 D HA 0.086 4.726 4.640 -0.000 0.000 0.256 53 D C 1.787 178.095 176.300 0.014 0.000 1.573 53 D CA 1.087 55.096 54.000 0.015 0.000 1.197 53 D CB 0.101 40.908 40.800 0.012 0.000 1.041 53 D HN 0.416 nan 8.370 nan 0.000 0.304 54 T N -0.519 114.043 114.554 0.012 0.000 3.014 54 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 54 T C 0.308 175.015 174.700 0.011 0.000 1.060 54 T CA 0.311 62.417 62.100 0.011 0.000 1.040 54 T CB 0.202 69.075 68.868 0.009 0.000 0.971 54 T HN -0.151 nan 8.240 nan 0.000 0.497 55 K N 2.336 122.743 120.400 0.012 0.000 3.022 55 K HA 0.369 4.689 4.320 -0.000 0.000 0.178 55 K C -2.858 173.752 176.600 0.016 0.000 1.089 55 K CA -1.672 54.623 56.287 0.012 0.000 0.916 55 K CB 1.435 33.942 32.500 0.011 0.000 1.159 55 K HN 0.187 nan 8.250 nan 0.000 0.592 56 P HA -0.152 nan 4.420 nan 0.000 0.259 56 P C -0.635 176.681 177.300 0.026 0.000 1.155 56 P CA 0.437 63.552 63.100 0.025 0.000 0.759 56 P CB 0.477 32.193 31.700 0.026 0.000 0.753 57 E N 3.461 123.679 120.200 0.029 0.000 2.149 57 E HA 0.247 4.597 4.350 -0.000 0.000 0.255 57 E C -0.904 175.720 176.600 0.040 0.000 0.888 57 E CA -0.598 55.819 56.400 0.029 0.000 0.742 57 E CB 0.190 29.903 29.700 0.022 0.000 1.164 57 E HN 0.244 nan 8.360 nan 0.000 0.422 58 L N 3.414 124.665 121.223 0.047 0.000 2.453 58 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 58 L C -0.216 176.688 176.870 0.057 0.000 1.182 58 L CA 0.676 55.556 54.840 0.066 0.000 0.858 58 L CB 0.874 42.973 42.059 0.066 0.000 1.120 58 L HN 0.689 nan 8.230 nan 0.000 0.474 59 E N 5.765 126.003 120.200 0.064 0.000 2.272 59 E HA 0.438 4.788 4.350 -0.000 0.000 0.269 59 E C -1.880 174.753 176.600 0.055 0.000 0.877 59 E CA -0.624 55.803 56.400 0.044 0.000 0.755 59 E CB 1.942 31.654 29.700 0.018 0.000 1.192 59 E HN 0.617 nan 8.360 nan 0.000 0.422 60 L N 2.504 123.760 121.223 0.055 0.000 2.365 60 L HA 0.424 4.764 4.340 -0.000 0.000 0.273 60 L C -0.321 176.583 176.870 0.057 0.000 1.000 60 L CA -0.834 54.047 54.840 0.068 0.000 0.819 60 L CB 2.317 44.425 42.059 0.081 0.000 1.284 60 L HN 0.470 nan 8.230 nan 0.000 0.418 61 T N 3.962 118.548 114.554 0.053 0.000 2.738 61 T HA 0.377 4.727 4.350 -0.000 0.000 0.298 61 T C 0.286 175.042 174.700 0.094 0.000 0.962 61 T CA -0.570 61.564 62.100 0.057 0.000 0.972 61 T CB 0.719 69.603 68.868 0.026 0.000 0.928 61 T HN 0.143 nan 8.240 nan 0.000 0.474 62 L N 2.944 124.249 121.223 0.136 0.000 2.475 62 L HA 0.445 4.785 4.340 -0.000 0.000 0.250 62 L C 0.768 177.778 176.870 0.235 0.000 1.224 62 L CA 0.289 55.243 54.840 0.190 0.000 0.821 62 L CB 0.049 42.287 42.059 0.298 0.000 1.141 62 L HN 0.587 nan 8.230 nan 0.000 0.494 63 K N 0.763 121.290 120.400 0.211 0.000 2.427 63 K HA 0.501 4.821 4.320 -0.000 0.000 0.252 63 K C -1.785 174.933 176.600 0.197 0.000 0.931 63 K CA -0.601 55.815 56.287 0.215 0.000 0.793 63 K CB 2.202 34.751 32.500 0.082 0.000 1.211 63 K HN 0.212 nan 8.250 nan 0.000 0.426 64 Y N 1.571 121.924 120.300 0.088 0.000 2.406 64 Y HA 0.296 4.846 4.550 -0.000 0.000 0.340 64 Y C -0.045 175.988 175.900 0.221 0.000 0.975 64 Y CA -0.992 57.184 58.100 0.125 0.000 1.056 64 Y CB 0.945 39.460 38.460 0.092 0.000 1.210 64 Y HN 0.556 nan 8.280 nan 0.000 0.448 65 F N 0.943 120.966 119.950 0.121 0.000 2.557 65 F HA 0.229 4.756 4.527 -0.000 0.000 0.203 65 F C 1.368 177.216 175.800 0.080 0.000 1.189 65 F CA 0.261 58.309 58.000 0.079 0.000 0.935 65 F CB -0.297 38.727 39.000 0.040 0.000 1.191 65 F HN 0.461 nan 8.300 nan 0.000 0.665 66 Q N 0.081 119.856 119.800 -0.042 0.000 1.893 66 Q HA 0.193 4.533 4.340 -0.000 0.000 0.752 66 Q C 1.330 177.340 176.000 0.017 0.000 0.969 66 Q CA 1.252 56.971 55.803 -0.139 0.000 0.742 66 Q CB -1.211 27.411 28.738 -0.193 0.000 3.246 66 Q HN 0.590 nan 8.270 nan 0.000 0.230 67 G N 0.197 109.005 108.800 0.012 0.000 3.374 67 G HA2 0.126 4.086 3.960 -0.000 0.000 0.252 67 G HA3 0.126 4.086 3.960 -0.000 0.000 0.252 67 G C -0.138 174.807 174.900 0.075 0.000 1.326 67 G CA 0.134 45.261 45.100 0.045 0.000 1.133 67 G HN -0.044 nan 8.290 nan 0.000 0.528 68 K N -1.107 119.354 120.400 0.102 0.000 2.556 68 K HA 0.581 4.901 4.320 -0.000 0.000 0.274 68 K C -0.418 176.209 176.600 0.046 0.000 0.966 68 K CA -0.712 55.622 56.287 0.079 0.000 0.865 68 K CB 2.288 34.823 32.500 0.058 0.000 1.444 68 K HN 0.090 nan 8.250 nan 0.000 0.433 69 A N 0.657 123.399 122.820 -0.131 0.000 2.267 69 A HA 0.337 4.657 4.320 -0.000 0.000 0.271 69 A C 1.025 178.513 177.584 -0.159 0.000 1.131 69 A CA -0.209 51.571 52.037 -0.429 0.000 0.818 69 A CB 0.242 18.840 19.000 -0.669 0.000 1.118 69 A HN 0.363 nan 8.150 nan 0.000 0.501 70 V N -0.459 119.360 119.914 -0.158 0.000 2.992 70 V HA -0.026 4.094 4.120 -0.000 0.000 0.250 70 V C 0.632 176.772 176.094 0.078 0.000 1.090 70 V CA 0.807 63.106 62.300 -0.001 0.000 1.101 70 V CB 0.082 31.915 31.823 0.018 0.000 0.743 70 V HN 0.474 nan 8.190 nan 0.000 0.468 71 V N 1.519 121.432 119.914 -0.002 0.000 2.222 71 V HA 0.152 4.272 4.120 -0.000 0.000 0.253 71 V C 1.464 177.528 176.094 -0.050 0.000 1.210 71 V CA 0.048 62.329 62.300 -0.031 0.000 1.079 71 V CB 0.176 31.945 31.823 -0.090 0.000 1.265 71 V HN 0.441 nan 8.190 nan 0.000 0.494 72 E N 2.973 123.168 120.200 -0.008 0.000 2.086 72 E HA -0.170 4.180 4.350 -0.000 0.000 0.200 72 E C 0.924 177.507 176.600 -0.029 0.000 1.012 72 E CA 1.643 58.040 56.400 -0.005 0.000 0.812 72 E CB 0.214 29.928 29.700 0.024 0.000 0.743 72 E HN 0.882 nan 8.360 nan 0.000 0.453 73 S N -1.764 113.902 115.700 -0.057 0.000 2.552 73 S HA 0.482 4.952 4.470 -0.000 0.000 0.272 73 S C -1.185 173.356 174.600 -0.099 0.000 1.150 73 S CA -0.905 57.260 58.200 -0.059 0.000 0.849 73 S CB 1.391 64.576 63.200 -0.026 0.000 1.113 73 S HN 0.170 nan 8.310 nan 0.000 0.458 74 I N 1.541 122.062 120.570 -0.083 0.000 2.603 74 I HA 0.398 4.568 4.170 -0.000 0.000 0.276 74 I C -1.388 174.691 176.117 -0.063 0.000 1.133 74 I CA -0.033 61.207 61.300 -0.100 0.000 1.070 74 I CB 1.444 39.365 38.000 -0.130 0.000 1.215 74 I HN 0.675 nan 8.210 nan 0.000 0.487 75 Q N 5.149 124.925 119.800 -0.041 0.000 2.222 75 Q HA 0.467 4.807 4.340 -0.000 0.000 0.252 75 Q C -0.305 175.627 176.000 -0.115 0.000 0.926 75 Q CA -0.481 55.283 55.803 -0.065 0.000 0.899 75 Q CB 2.061 30.766 28.738 -0.054 0.000 1.250 75 Q HN 0.508 nan 8.270 nan 0.000 0.441 76 R N 1.488 121.913 120.500 -0.126 0.000 2.357 76 R HA 0.349 4.689 4.340 -0.000 0.000 0.296 76 R C -0.016 176.148 176.300 -0.228 0.000 1.052 76 R CA 0.020 56.031 56.100 -0.148 0.000 0.988 76 R CB 0.750 30.988 30.300 -0.104 0.000 1.025 76 R HN 0.444 nan 8.270 nan 0.000 0.469 77 V N 1.569 121.316 119.914 -0.278 0.000 3.793 77 V HA 0.098 4.218 4.120 -0.000 0.000 0.191 77 V C 0.652 176.613 176.094 -0.222 0.000 1.187 77 V CA -0.048 62.050 62.300 -0.336 0.000 1.444 77 V CB -0.518 31.001 31.823 -0.506 0.000 1.591 77 V HN 0.809 nan 8.190 nan 0.000 0.465 78 S N 2.011 117.585 115.700 -0.210 0.000 2.596 78 S HA 0.091 4.561 4.470 -0.000 0.000 0.298 78 S C 0.047 174.558 174.600 -0.149 0.000 1.255 78 S CA -0.019 58.060 58.200 -0.202 0.000 1.083 78 S CB -0.466 62.585 63.200 -0.248 0.000 0.837 78 S HN 0.557 nan 8.310 nan 0.000 0.499 79 R N 4.703 125.124 120.500 -0.131 0.000 2.912 79 R HA 0.576 4.916 4.340 -0.000 0.000 0.262 79 R C -2.307 173.949 176.300 -0.072 0.000 1.057 79 R CA -2.171 53.875 56.100 -0.090 0.000 0.981 79 R CB 0.230 30.482 30.300 -0.081 0.000 1.201 79 R HN 0.241 nan 8.270 nan 0.000 0.484 80 P HA -0.125 nan 4.420 nan 0.000 0.220 80 P C 1.042 178.324 177.300 -0.030 0.000 1.148 80 P CA 1.537 64.620 63.100 -0.029 0.000 0.803 80 P CB -0.062 31.627 31.700 -0.019 0.000 0.782 81 G N -0.440 108.337 108.800 -0.038 0.000 2.534 81 G HA2 0.005 3.965 3.960 -0.000 0.000 0.217 81 G HA3 0.005 3.965 3.960 -0.000 0.000 0.217 81 G C 0.676 175.551 174.900 -0.043 0.000 1.128 81 G CA 0.160 45.239 45.100 -0.035 0.000 0.784 81 G HN 0.350 nan 8.290 nan 0.000 0.542 82 L N 0.510 121.696 121.223 -0.063 0.000 2.868 82 L HA 0.266 4.606 4.340 -0.000 0.000 0.235 82 L C -1.128 175.661 176.870 -0.137 0.000 0.993 82 L CA -0.770 54.022 54.840 -0.081 0.000 1.070 82 L CB 0.637 42.651 42.059 -0.074 0.000 1.371 82 L HN -0.048 nan 8.230 nan 0.000 0.554 83 R N 3.620 124.018 120.500 -0.169 0.000 2.594 83 R HA 0.541 4.881 4.340 -0.000 0.000 0.272 83 R C -0.462 175.527 176.300 -0.517 0.000 1.074 83 R CA -0.445 55.443 56.100 -0.353 0.000 1.105 83 R CB 1.326 31.416 30.300 -0.351 0.000 1.008 83 R HN 0.384 nan 8.270 nan 0.000 0.472 84 I N 3.933 124.099 120.570 -0.672 0.000 2.468 84 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 84 I C -0.832 174.967 176.117 -0.529 0.000 1.039 84 I CA -0.960 60.046 61.300 -0.490 0.000 1.074 84 I CB 1.057 38.908 38.000 -0.248 0.000 1.228 84 I HN 0.484 nan 8.210 nan 0.000 0.436 85 Y N 4.717 125.018 120.300 0.000 0.000 2.364 85 Y HA 0.588 5.138 4.550 -0.000 0.000 0.340 85 Y C 0.203 176.110 175.900 0.012 0.000 0.975 85 Y CA -0.991 57.113 58.100 0.006 0.000 1.089 85 Y CB 2.004 40.465 38.460 0.003 0.000 1.192 85 Y HN 0.323 nan 8.280 nan 0.000 0.454 86 K N 1.736 122.232 120.400 0.159 0.000 2.259 86 K HA 0.507 4.827 4.320 -0.000 0.000 0.249 86 K C 0.404 177.055 176.600 0.086 0.000 0.942 86 K CA -0.866 55.481 56.287 0.100 0.000 0.816 86 K CB 1.486 34.033 32.500 0.078 0.000 1.155 86 K HN 0.594 nan 8.250 nan 0.000 0.428 87 R N 1.556 122.092 120.500 0.061 0.000 2.065 87 R HA -0.035 4.305 4.340 -0.000 0.000 0.224 87 R C 0.695 177.016 176.300 0.035 0.000 1.161 87 R CA 1.951 58.076 56.100 0.043 0.000 0.923 87 R CB 0.056 30.375 30.300 0.032 0.000 0.822 87 R HN 0.756 nan 8.270 nan 0.000 0.437 88 K N -2.090 118.328 120.400 0.030 0.000 2.804 88 K HA 0.025 4.345 4.320 -0.000 0.000 0.187 88 K C 0.915 177.526 176.600 0.019 0.000 2.305 88 K CA 0.541 56.842 56.287 0.024 0.000 1.426 88 K CB -0.360 32.151 32.500 0.017 0.000 2.580 88 K HN -0.040 nan 8.250 nan 0.000 0.527 89 D N 1.983 122.393 120.400 0.017 0.000 2.218 89 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 89 D C 1.311 177.621 176.300 0.016 0.000 0.976 89 D CA 1.192 55.200 54.000 0.014 0.000 0.853 89 D CB 0.067 40.875 40.800 0.012 0.000 0.939 89 D HN 0.419 nan 8.370 nan 0.000 0.481 90 E N -0.277 119.937 120.200 0.023 0.000 2.478 90 E HA 0.093 4.443 4.350 -0.000 0.000 0.194 90 E C 0.085 176.705 176.600 0.033 0.000 1.045 90 E CA -0.263 56.154 56.400 0.029 0.000 0.868 90 E CB 0.210 29.932 29.700 0.037 0.000 0.885 90 E HN 0.307 nan 8.360 nan 0.000 0.505 91 L N 3.813 125.053 121.223 0.030 0.000 2.562 91 L HA 0.049 4.389 4.340 -0.000 0.000 0.271 91 L C -1.948 174.931 176.870 0.014 0.000 1.167 91 L CA -1.292 53.566 54.840 0.031 0.000 0.917 91 L CB 0.087 42.162 42.059 0.026 0.000 1.187 91 L HN -0.076 nan 8.230 nan 0.000 0.482 92 P HA 0.081 nan 4.420 nan 0.000 0.276 92 P C -1.312 175.920 177.300 -0.114 0.000 1.243 92 P CA -0.416 62.663 63.100 -0.035 0.000 0.768 92 P CB 0.508 32.221 31.700 0.023 0.000 0.856 93 K N 3.096 123.421 120.400 -0.124 0.000 2.404 93 K HA 0.355 4.675 4.320 -0.000 0.000 0.257 93 K C -0.381 176.110 176.600 -0.181 0.000 1.026 93 K CA -0.916 55.293 56.287 -0.131 0.000 0.951 93 K CB 0.652 33.111 32.500 -0.068 0.000 1.203 93 K HN 0.072 nan 8.250 nan 0.000 0.446 94 V N 4.624 124.379 119.914 -0.265 0.000 2.928 94 V HA -0.136 3.984 4.120 -0.000 0.000 0.307 94 V C 1.308 177.329 176.094 -0.122 0.000 1.105 94 V CA 0.206 62.346 62.300 -0.267 0.000 1.223 94 V CB -0.377 31.277 31.823 -0.281 0.000 0.930 94 V HN 0.996 nan 8.190 nan 0.000 0.499 95 M N 2.259 121.804 119.600 -0.091 0.000 2.107 95 M HA -0.327 4.153 4.480 -0.000 0.000 0.190 95 M C 1.073 177.353 176.300 -0.034 0.000 0.436 95 M CA 0.828 56.103 55.300 -0.042 0.000 0.393 95 M CB -1.813 30.778 32.600 -0.016 0.000 1.003 95 M HN 1.387 nan 8.290 nan 0.000 0.939 96 A N -1.785 121.009 122.820 -0.044 0.000 2.767 96 A HA -0.131 4.189 4.320 -0.000 0.000 0.282 96 A C 1.594 179.162 177.584 -0.027 0.000 1.416 96 A CA 2.195 54.212 52.037 -0.033 0.000 0.932 96 A CB -1.912 17.076 19.000 -0.020 0.000 0.979 96 A HN 1.858 nan 8.150 nan 0.000 0.616 97 G N -2.918 105.864 108.800 -0.031 0.000 3.288 97 G HA2 0.044 4.004 3.960 -0.000 0.000 0.195 97 G HA3 0.044 4.004 3.960 -0.000 0.000 0.195 97 G C 0.083 174.979 174.900 -0.008 0.000 1.093 97 G CA -0.170 44.917 45.100 -0.021 0.000 0.852 97 G HN 1.364 nan 8.290 nan 0.000 0.453 98 L N 1.846 123.069 121.223 -0.000 0.000 2.313 98 L HA 0.604 4.944 4.340 -0.000 0.000 0.282 98 L C 1.032 177.935 176.870 0.054 0.000 1.092 98 L CA 0.096 54.946 54.840 0.017 0.000 0.831 98 L CB 0.535 42.603 42.059 0.016 0.000 1.159 98 L HN 1.371 nan 8.230 nan 0.000 0.442 99 G N 3.229 112.095 108.800 0.111 0.000 2.721 99 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 99 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 99 G C -0.783 174.197 174.900 0.132 0.000 1.236 99 G CA -0.271 44.971 45.100 0.237 0.000 0.786 99 G HN 0.909 nan 8.290 nan 0.000 0.616 100 I N -1.149 119.529 120.570 0.179 0.000 3.540 100 I HA 0.976 5.146 4.170 -0.000 0.000 0.288 100 I C 0.474 176.608 176.117 0.029 0.000 1.169 100 I CA -1.227 60.131 61.300 0.096 0.000 1.038 100 I CB 2.261 40.363 38.000 0.170 0.000 1.338 100 I HN 1.688 nan 8.210 nan 0.000 0.507 101 A N 1.743 124.587 122.820 0.041 0.000 2.745 101 A HA 0.579 4.899 4.320 -0.000 0.000 0.301 101 A C -0.660 176.986 177.584 0.104 0.000 1.188 101 A CA -0.503 51.589 52.037 0.090 0.000 0.746 101 A CB 0.396 19.413 19.000 0.029 0.000 1.207 101 A HN 0.480 nan 8.150 nan 0.000 0.432 102 V N 3.008 122.980 119.914 0.097 0.000 2.486 102 V HA 0.176 4.296 4.120 -0.000 0.000 0.290 102 V C 1.019 177.156 176.094 0.072 0.000 0.991 102 V CA 0.721 63.063 62.300 0.070 0.000 1.142 102 V CB -0.422 31.430 31.823 0.049 0.000 0.926 102 V HN 0.959 nan 8.190 nan 0.000 0.472 103 V N 2.318 122.270 119.914 0.063 0.000 3.234 103 V HA 0.922 5.042 4.120 -0.000 0.000 0.317 103 V C -0.049 176.076 176.094 0.051 0.000 1.147 103 V CA -0.576 61.761 62.300 0.063 0.000 1.037 103 V CB 2.223 34.086 31.823 0.067 0.000 1.148 103 V HN 0.714 nan 8.190 nan 0.000 0.455 104 S N 0.490 116.226 115.700 0.059 0.000 2.677 104 S HA 0.771 5.241 4.470 -0.000 0.000 0.283 104 S C -0.455 174.173 174.600 0.047 0.000 1.159 104 S CA 0.107 58.336 58.200 0.049 0.000 1.001 104 S CB 1.037 64.269 63.200 0.053 0.000 1.032 104 S HN 1.542 nan 8.310 nan 0.000 0.487 105 T N 0.597 115.167 114.554 0.027 0.000 2.907 105 T HA 0.463 4.813 4.350 -0.000 0.000 0.290 105 T C 1.438 176.140 174.700 0.003 0.000 1.066 105 T CA -0.128 61.982 62.100 0.016 0.000 1.012 105 T CB 1.084 69.961 68.868 0.015 0.000 1.184 105 T HN 0.616 nan 8.240 nan 0.000 0.522 106 S N 0.080 115.775 115.700 -0.007 0.000 2.420 106 S HA -0.113 4.357 4.470 -0.000 0.000 0.237 106 S C 0.814 175.409 174.600 -0.008 0.000 1.023 106 S CA 0.748 58.941 58.200 -0.013 0.000 0.991 106 S CB -0.688 62.501 63.200 -0.018 0.000 0.792 106 S HN 0.723 nan 8.310 nan 0.000 0.488 107 K N 2.180 122.577 120.400 -0.004 0.000 2.598 107 K HA 0.498 4.818 4.320 -0.000 0.000 0.226 107 K C 0.583 177.182 176.600 -0.002 0.000 1.156 107 K CA 0.119 56.404 56.287 -0.004 0.000 1.122 107 K CB 0.317 32.815 32.500 -0.003 0.000 1.739 107 K HN 0.485 nan 8.250 nan 0.000 0.472 108 G N -0.136 108.662 108.800 -0.003 0.000 2.725 108 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 108 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 108 G C -0.620 174.282 174.900 0.003 0.000 1.357 108 G CA -0.896 44.202 45.100 -0.003 0.000 0.866 108 G HN 0.165 nan 8.290 nan 0.000 0.548 109 V N 0.969 120.883 119.914 0.001 0.000 2.257 109 V HA 0.591 4.711 4.120 -0.000 0.000 0.269 109 V C 0.737 176.837 176.094 0.011 0.000 1.040 109 V CA 0.345 62.650 62.300 0.009 0.000 0.813 109 V CB 0.273 32.098 31.823 0.004 0.000 1.065 109 V HN 0.799 nan 8.190 nan 0.000 0.457 110 M N 1.893 121.503 119.600 0.017 0.000 2.872 110 M HA 0.727 5.207 4.480 -0.000 0.000 0.290 110 M C 0.689 177.008 176.300 0.031 0.000 1.180 110 M CA -0.622 54.689 55.300 0.020 0.000 0.839 110 M CB 1.114 33.723 32.600 0.015 0.000 1.667 110 M HN 0.432 nan 8.290 nan 0.000 0.512 111 T N -2.264 112.310 114.554 0.033 0.000 2.793 111 T HA 0.153 4.503 4.350 -0.000 0.000 0.299 111 T C 0.721 175.442 174.700 0.036 0.000 1.038 111 T CA 0.125 62.251 62.100 0.043 0.000 0.948 111 T CB 0.341 69.237 68.868 0.047 0.000 1.231 111 T HN 0.825 nan 8.240 nan 0.000 0.538 112 D N -0.179 120.241 120.400 0.034 0.000 2.120 112 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 112 D C 2.170 178.478 176.300 0.014 0.000 0.972 112 D CA 0.628 54.642 54.000 0.023 0.000 0.837 112 D CB -0.520 40.286 40.800 0.010 0.000 0.989 112 D HN 0.582 nan 8.370 nan 0.000 0.469 113 R N 1.023 121.529 120.500 0.010 0.000 2.154 113 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 113 R C 2.571 178.875 176.300 0.007 0.000 1.121 113 R CA 2.502 58.605 56.100 0.005 0.000 0.915 113 R CB -0.679 29.624 30.300 0.004 0.000 0.856 113 R HN 0.261 nan 8.270 nan 0.000 0.431 114 A N 0.406 123.232 122.820 0.010 0.000 1.859 114 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 114 A C 2.371 179.961 177.584 0.010 0.000 1.242 114 A CA 2.631 54.673 52.037 0.009 0.000 0.661 114 A CB -1.480 17.527 19.000 0.011 0.000 0.842 114 A HN 0.620 nan 8.150 nan 0.000 0.455 115 A N -0.954 121.874 122.820 0.015 0.000 1.958 115 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 115 A C 2.191 179.783 177.584 0.013 0.000 1.178 115 A CA 2.607 54.653 52.037 0.016 0.000 0.642 115 A CB -0.542 18.473 19.000 0.024 0.000 0.816 115 A HN 0.579 nan 8.150 nan 0.000 0.453 116 R N -0.458 120.050 120.500 0.012 0.000 2.082 116 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 116 R C 2.467 178.771 176.300 0.006 0.000 1.136 116 R CA 2.232 58.338 56.100 0.009 0.000 0.935 116 R CB -0.532 29.771 30.300 0.006 0.000 0.842 116 R HN 0.717 nan 8.270 nan 0.000 0.430 117 Q N -0.870 118.932 119.800 0.004 0.000 2.112 117 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 117 Q C 1.817 177.818 176.000 0.003 0.000 0.987 117 Q CA 1.777 57.581 55.803 0.002 0.000 0.858 117 Q CB -0.230 28.508 28.738 0.001 0.000 0.905 117 Q HN 0.468 nan 8.270 nan 0.000 0.420 118 A N 0.169 122.991 122.820 0.004 0.000 2.235 118 A HA 0.234 4.554 4.320 -0.000 0.000 0.208 118 A C 1.410 178.996 177.584 0.003 0.000 1.172 118 A CA 0.682 52.721 52.037 0.003 0.000 0.786 118 A CB -0.648 18.354 19.000 0.003 0.000 0.804 118 A HN 0.496 nan 8.150 nan 0.000 0.479 119 G N -1.041 107.761 108.800 0.004 0.000 2.225 119 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.267 119 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.267 119 G C -0.129 174.774 174.900 0.005 0.000 1.024 119 G CA 0.852 45.955 45.100 0.004 0.000 0.784 119 G HN 1.376 nan 8.290 nan 0.000 0.507 120 L N -3.308 117.919 121.223 0.008 0.000 2.303 120 L HA 1.104 5.444 4.340 -0.000 0.000 0.256 120 L C 0.460 177.339 176.870 0.015 0.000 1.034 120 L CA -1.207 53.638 54.840 0.008 0.000 0.832 120 L CB 0.936 42.998 42.059 0.005 0.000 1.403 120 L HN 0.582 nan 8.230 nan 0.000 0.419 121 G N -2.163 106.647 108.800 0.018 0.000 2.714 121 G HA2 0.885 4.845 3.960 -0.000 0.000 0.292 121 G HA3 0.885 4.845 3.960 -0.000 0.000 0.292 121 G C -0.904 174.018 174.900 0.037 0.000 1.308 121 G CA -0.436 44.683 45.100 0.031 0.000 0.964 121 G HN 1.140 nan 8.290 nan 0.000 0.484 122 G N -1.409 107.432 108.800 0.068 0.000 2.494 122 G HA2 0.483 4.443 3.960 -0.000 0.000 0.308 122 G HA3 0.483 4.443 3.960 -0.000 0.000 0.308 122 G C -1.318 173.700 174.900 0.196 0.000 1.263 122 G CA -0.431 44.725 45.100 0.094 0.000 0.840 122 G HN 0.745 nan 8.290 nan 0.000 0.479 123 E N -0.232 120.126 120.200 0.264 0.000 2.343 123 E HA 0.426 4.776 4.350 -0.000 0.000 0.269 123 E C 0.234 176.904 176.600 0.117 0.000 1.047 123 E CA -0.682 55.903 56.400 0.307 0.000 0.874 123 E CB 0.789 30.717 29.700 0.381 0.000 1.033 123 E HN 0.526 nan 8.360 nan 0.000 0.409 124 I N 3.339 123.933 120.570 0.041 0.000 2.395 124 I HA 0.197 4.367 4.170 -0.000 0.000 0.282 124 I C 0.450 176.558 176.117 -0.015 0.000 1.107 124 I CA -0.646 60.677 61.300 0.039 0.000 1.210 124 I CB 0.119 38.163 38.000 0.073 0.000 1.456 124 I HN 0.623 nan 8.210 nan 0.000 0.504 125 I N 3.772 124.343 120.570 0.002 0.000 2.143 125 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 125 I C 1.227 177.307 176.117 -0.062 0.000 1.068 125 I CA 2.035 63.319 61.300 -0.025 0.000 1.326 125 I CB -0.416 37.584 38.000 -0.001 0.000 1.028 125 I HN 0.943 nan 8.210 nan 0.000 0.412 126 C N -4.035 115.247 119.300 -0.030 0.000 3.292 126 C HA 0.496 4.956 4.460 -0.000 0.000 0.338 126 C C -1.130 173.935 174.990 0.125 0.000 1.323 126 C CA -1.544 57.438 59.018 -0.059 0.000 1.232 126 C CB 0.575 28.284 27.740 -0.050 0.000 1.517 126 C HN 0.116 nan 8.230 nan 0.000 0.470 127 Y N 0.810 121.071 120.300 -0.064 0.000 2.387 127 Y HA 0.814 5.364 4.550 0.000 0.000 0.336 127 Y C 0.378 176.203 175.900 -0.124 0.000 1.067 127 Y CA -1.246 56.812 58.100 -0.071 0.000 1.114 127 Y CB 1.709 40.135 38.460 -0.056 0.000 1.208 127 Y HN 0.782 nan 8.280 nan 0.000 0.458 128 V N 0.876 120.784 119.914 -0.010 0.000 2.925 128 V HA 0.995 5.115 4.120 -0.000 0.000 0.311 128 V C -0.371 175.583 176.094 -0.234 0.000 1.104 128 V CA -1.143 61.003 62.300 -0.257 0.000 0.954 128 V CB 1.540 33.017 31.823 -0.577 0.000 1.022 128 V HN 0.920 nan 8.190 nan 0.000 0.427 129 A N 0.000 122.655 122.820 -0.275 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 129 A CB 0.000 19.000 19.000 0.001 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486