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 2qan_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 -0.007 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 M N 2.247 121.843 119.600 -0.007 0.000 3.047 2 M HA 0.173 4.653 4.480 -0.000 0.000 0.296 2 M C 1.077 177.371 176.300 -0.010 0.000 1.669 2 M CA 0.557 55.852 55.300 -0.009 0.000 1.574 2 M CB -0.954 31.641 32.600 -0.008 0.000 1.656 2 M HN 0.656 nan 8.290 nan 0.000 0.481 3 Q N 0.416 120.209 119.800 -0.012 0.000 2.319 3 Q HA 0.104 4.444 4.340 -0.000 0.000 0.202 3 Q C -0.221 175.769 176.000 -0.016 0.000 0.896 3 Q CA 0.204 56.000 55.803 -0.012 0.000 0.942 3 Q CB 0.652 29.383 28.738 -0.011 0.000 1.083 3 Q HN 0.550 nan 8.270 nan 0.000 0.510 4 D N 0.174 120.562 120.400 -0.020 0.000 2.319 4 D HA 0.095 4.735 4.640 -0.000 0.000 0.237 4 D C -2.057 174.226 176.300 -0.027 0.000 1.353 4 D CA -1.681 52.303 54.000 -0.027 0.000 0.992 4 D CB 1.471 42.251 40.800 -0.033 0.000 1.368 4 D HN -0.172 nan 8.370 nan 0.000 0.564 5 P HA -0.083 nan 4.420 nan 0.000 0.217 5 P C 1.784 179.065 177.300 -0.032 0.000 1.151 5 P CA 0.211 63.297 63.100 -0.024 0.000 0.828 5 P CB 0.712 32.401 31.700 -0.018 0.000 0.788 6 I N 1.032 121.578 120.570 -0.040 0.000 2.151 6 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 6 I C 2.641 178.723 176.117 -0.057 0.000 1.080 6 I CA 1.610 62.879 61.300 -0.052 0.000 1.339 6 I CB -1.931 36.031 38.000 -0.063 0.000 1.039 6 I HN -0.053 nan 8.210 nan 0.000 0.409 7 A N 0.546 123.332 122.820 -0.056 0.000 1.892 7 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 7 A C 2.142 179.698 177.584 -0.047 0.000 1.188 7 A CA 2.360 54.363 52.037 -0.057 0.000 0.631 7 A CB -0.908 18.061 19.000 -0.052 0.000 0.822 7 A HN 0.443 nan 8.150 nan 0.000 0.447 8 D N -0.773 119.605 120.400 -0.037 0.000 2.106 8 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 8 D C 1.959 178.241 176.300 -0.030 0.000 0.997 8 D CA 1.891 55.874 54.000 -0.028 0.000 0.834 8 D CB -0.316 40.472 40.800 -0.021 0.000 0.956 8 D HN 0.436 nan 8.370 nan 0.000 0.448 9 M N -0.336 119.243 119.600 -0.035 0.000 2.073 9 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 9 M C 2.157 178.428 176.300 -0.047 0.000 1.070 9 M CA 1.412 56.690 55.300 -0.038 0.000 1.103 9 M CB -0.172 32.401 32.600 -0.046 0.000 1.321 9 M HN 0.116 nan 8.290 nan 0.000 0.405 10 L N -0.360 120.827 121.223 -0.060 0.000 1.970 10 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 10 L C 2.724 179.558 176.870 -0.059 0.000 1.071 10 L CA 2.161 56.958 54.840 -0.072 0.000 0.751 10 L CB -1.558 40.450 42.059 -0.084 0.000 0.889 10 L HN 0.497 nan 8.230 nan 0.000 0.432 11 T N -2.515 112.010 114.554 -0.048 0.000 2.759 11 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 11 T C 2.032 176.717 174.700 -0.025 0.000 1.042 11 T CA 0.910 62.988 62.100 -0.036 0.000 1.140 11 T CB -0.375 68.475 68.868 -0.030 0.000 0.864 11 T HN 0.204 nan 8.240 nan 0.000 0.455 12 R N 0.663 121.149 120.500 -0.022 0.000 2.105 12 R HA 0.028 4.368 4.340 -0.000 0.000 0.239 12 R C 2.506 178.801 176.300 -0.008 0.000 1.135 12 R CA 1.542 57.636 56.100 -0.010 0.000 0.967 12 R CB -0.623 29.672 30.300 -0.007 0.000 0.861 12 R HN 0.534 nan 8.270 nan 0.000 0.442 13 I N 0.455 121.011 120.570 -0.023 0.000 2.162 13 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 13 I C 2.780 178.879 176.117 -0.030 0.000 1.076 13 I CA 1.326 62.608 61.300 -0.029 0.000 1.353 13 I CB -0.446 37.521 38.000 -0.055 0.000 1.063 13 I HN 0.157 nan 8.210 nan 0.000 0.408 14 R N 1.401 121.878 120.500 -0.039 0.000 2.091 14 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 14 R C 1.936 178.233 176.300 -0.005 0.000 1.136 14 R CA 1.956 58.037 56.100 -0.031 0.000 0.959 14 R CB -0.622 29.656 30.300 -0.038 0.000 0.856 14 R HN 0.326 nan 8.270 nan 0.000 0.437 15 N N 0.471 119.171 118.700 -0.001 0.000 2.120 15 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 15 N C 1.862 177.391 175.510 0.032 0.000 1.024 15 N CA 1.677 54.735 53.050 0.013 0.000 0.852 15 N CB -0.486 38.006 38.487 0.008 0.000 1.003 15 N HN 0.521 nan 8.380 nan 0.000 0.424 16 G N 1.466 110.287 108.800 0.036 0.000 2.404 16 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 16 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 16 G C 1.481 176.451 174.900 0.117 0.000 1.174 16 G CA 0.396 45.537 45.100 0.069 0.000 0.780 16 G HN 0.221 nan 8.290 nan 0.000 0.537 17 Q N 0.652 120.497 119.800 0.076 0.000 1.998 17 Q HA -0.225 4.115 4.340 -0.000 0.000 0.209 17 Q C 2.990 179.101 176.000 0.185 0.000 1.002 17 Q CA 1.904 57.759 55.803 0.086 0.000 0.858 17 Q CB -0.945 27.769 28.738 -0.040 0.000 0.932 17 Q HN 0.434 nan 8.270 nan 0.000 0.416 18 A N 0.520 123.400 122.820 0.101 0.000 2.131 18 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 18 A C 2.014 179.651 177.584 0.089 0.000 1.158 18 A CA 1.615 53.706 52.037 0.090 0.000 0.665 18 A CB -0.360 18.670 19.000 0.051 0.000 0.795 18 A HN 0.376 nan 8.150 nan 0.000 0.460 19 A N -1.388 121.490 122.820 0.095 0.000 2.275 19 A HA 0.298 4.618 4.320 -0.000 0.000 0.212 19 A C 0.872 178.500 177.584 0.074 0.000 1.201 19 A CA 0.730 52.810 52.037 0.071 0.000 0.843 19 A CB -0.323 18.711 19.000 0.057 0.000 0.873 19 A HN 0.514 nan 8.150 nan 0.000 0.492 20 N N -1.006 117.773 118.700 0.131 0.000 2.900 20 N HA -0.162 4.578 4.740 -0.000 0.000 0.240 20 N C -0.316 175.197 175.510 0.005 0.000 0.953 20 N CA 1.443 54.507 53.050 0.023 0.000 0.950 20 N CB -1.367 37.077 38.487 -0.071 0.000 1.102 20 N HN 0.554 nan 8.380 nan 0.000 0.593 21 K N 0.791 121.254 120.400 0.106 0.000 2.504 21 K HA 0.094 4.414 4.320 -0.000 0.000 0.278 21 K C 1.514 178.199 176.600 0.141 0.000 1.025 21 K CA 0.769 57.111 56.287 0.092 0.000 1.093 21 K CB 0.294 32.850 32.500 0.094 0.000 0.873 21 K HN 0.309 nan 8.250 nan 0.000 0.483 22 A N 3.769 126.631 122.820 0.071 0.000 1.859 22 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 22 A C 0.957 178.642 177.584 0.168 0.000 1.209 22 A CA 2.223 54.316 52.037 0.095 0.000 0.639 22 A CB -0.218 18.811 19.000 0.047 0.000 0.835 22 A HN 0.815 nan 8.150 nan 0.000 0.450 23 A N -3.004 119.885 122.820 0.116 0.000 2.524 23 A HA 0.694 5.014 4.320 -0.000 0.000 0.286 23 A C -0.787 176.846 177.584 0.083 0.000 1.203 23 A CA 0.177 52.279 52.037 0.107 0.000 0.736 23 A CB 0.893 19.945 19.000 0.088 0.000 1.322 23 A HN 1.353 nan 8.150 nan 0.000 0.424 24 V N -0.379 119.577 119.914 0.071 0.000 3.040 24 V HA 0.873 4.993 4.120 -0.000 0.000 0.312 24 V C -0.549 175.575 176.094 0.049 0.000 1.115 24 V CA 0.390 62.722 62.300 0.053 0.000 0.998 24 V CB 2.487 34.336 31.823 0.043 0.000 1.042 24 V HN 1.559 nan 8.190 nan 0.000 0.433 25 T N 3.521 118.099 114.554 0.039 0.000 2.883 25 T HA 0.860 5.210 4.350 -0.000 0.000 0.296 25 T C -0.657 174.059 174.700 0.028 0.000 1.117 25 T CA -0.634 61.489 62.100 0.037 0.000 1.006 25 T CB 1.839 70.727 68.868 0.034 0.000 1.191 25 T HN 1.537 nan 8.240 nan 0.000 0.508 26 M N -1.447 118.170 119.600 0.027 0.000 3.043 26 M HA 0.409 4.889 4.480 -0.000 0.000 0.264 26 M C -3.400 172.913 176.300 0.021 0.000 0.969 26 M CA -1.601 53.711 55.300 0.019 0.000 0.785 26 M CB 1.315 33.923 32.600 0.012 0.000 1.634 26 M HN 0.403 nan 8.290 nan 0.000 0.560 27 P HA 0.128 nan 4.420 nan 0.000 0.270 27 P C -0.076 177.234 177.300 0.017 0.000 1.242 27 P CA 0.379 63.488 63.100 0.016 0.000 0.768 27 P CB 0.747 32.453 31.700 0.010 0.000 0.820 28 S N 3.008 118.723 115.700 0.026 0.000 2.626 28 S HA 0.591 5.061 4.470 -0.000 0.000 0.257 28 S C 0.111 174.724 174.600 0.021 0.000 1.288 28 S CA -0.208 58.010 58.200 0.030 0.000 0.980 28 S CB 0.129 63.360 63.200 0.051 0.000 0.975 28 S HN 0.707 nan 8.310 nan 0.000 0.577 29 S N -1.261 114.451 115.700 0.020 0.000 2.608 29 S HA 0.361 4.831 4.470 -0.000 0.000 0.285 29 S C 0.122 174.730 174.600 0.013 0.000 1.108 29 S CA -0.988 57.220 58.200 0.014 0.000 0.858 29 S CB 0.875 64.078 63.200 0.004 0.000 1.077 29 S HN 0.741 nan 8.310 nan 0.000 0.450 30 K N -0.090 120.319 120.400 0.015 0.000 2.056 30 K HA -0.254 4.066 4.320 -0.000 0.000 0.225 30 K C 1.819 178.421 176.600 0.003 0.000 1.053 30 K CA 2.268 58.564 56.287 0.015 0.000 0.966 30 K CB -0.543 31.965 32.500 0.012 0.000 0.735 30 K HN 0.526 nan 8.250 nan 0.000 0.455 31 L N 1.817 123.037 121.223 -0.006 0.000 2.012 31 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 31 L C 1.971 178.820 176.870 -0.036 0.000 1.073 31 L CA 1.839 56.666 54.840 -0.021 0.000 0.748 31 L CB -0.440 41.605 42.059 -0.023 0.000 0.891 31 L HN 0.113 nan 8.230 nan 0.000 0.431 32 K N -1.065 119.316 120.400 -0.033 0.000 2.089 32 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 32 K C 1.890 178.443 176.600 -0.079 0.000 1.048 32 K CA 1.840 58.098 56.287 -0.049 0.000 0.926 32 K CB -0.459 32.025 32.500 -0.027 0.000 0.714 32 K HN 0.317 nan 8.250 nan 0.000 0.448 33 V N 1.268 121.155 119.914 -0.044 0.000 2.261 33 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 33 V C 2.445 178.460 176.094 -0.131 0.000 1.047 33 V CA 2.049 64.317 62.300 -0.054 0.000 1.015 33 V CB -0.953 30.907 31.823 0.063 0.000 0.642 33 V HN 0.364 nan 8.190 nan 0.000 0.446 34 A N 0.282 123.063 122.820 -0.065 0.000 1.903 34 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 34 A C 2.187 179.706 177.584 -0.107 0.000 1.191 34 A CA 2.458 54.458 52.037 -0.062 0.000 0.638 34 A CB -0.688 18.293 19.000 -0.032 0.000 0.823 34 A HN 0.561 nan 8.150 nan 0.000 0.451 35 I N -0.434 120.066 120.570 -0.117 0.000 2.142 35 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 35 I C 2.985 178.986 176.117 -0.193 0.000 1.078 35 I CA 1.133 62.358 61.300 -0.125 0.000 1.343 35 I CB -0.599 37.336 38.000 -0.109 0.000 1.046 35 I HN 0.340 nan 8.210 nan 0.000 0.405 36 A N 0.984 123.624 122.820 -0.300 0.000 1.940 36 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 36 A C 2.218 179.397 177.584 -0.675 0.000 1.176 36 A CA 2.181 53.921 52.037 -0.495 0.000 0.631 36 A CB -1.006 17.583 19.000 -0.684 0.000 0.814 36 A HN 0.562 nan 8.150 nan 0.000 0.446 37 N N 0.304 118.627 118.700 -0.630 0.000 2.058 37 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 37 N C 1.736 177.175 175.510 -0.117 0.000 1.037 37 N CA 2.085 54.927 53.050 -0.346 0.000 0.848 37 N CB -0.218 38.212 38.487 -0.095 0.000 1.021 37 N HN 0.233 nan 8.380 nan 0.000 0.422 38 V N 2.100 121.962 119.914 -0.086 0.000 2.392 38 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 38 V C 2.514 178.630 176.094 0.036 0.000 1.059 38 V CA 1.184 63.478 62.300 -0.011 0.000 1.051 38 V CB -0.517 31.302 31.823 -0.007 0.000 0.658 38 V HN 0.315 nan 8.190 nan 0.000 0.455 39 L N -0.245 120.979 121.223 0.002 0.000 2.191 39 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 39 L C 2.505 179.452 176.870 0.129 0.000 1.103 39 L CA 1.778 56.682 54.840 0.106 0.000 0.769 39 L CB -0.481 41.576 42.059 -0.004 0.000 0.908 39 L HN 0.360 nan 8.230 nan 0.000 0.438 40 K N -0.082 120.347 120.400 0.048 0.000 2.099 40 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 40 K C 1.907 178.543 176.600 0.059 0.000 1.047 40 K CA 0.518 56.859 56.287 0.091 0.000 0.963 40 K CB 0.191 32.810 32.500 0.197 0.000 0.759 40 K HN 0.112 nan 8.250 nan 0.000 0.451 41 E N 0.932 121.164 120.200 0.054 0.000 2.267 41 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 41 E C 1.254 177.847 176.600 -0.013 0.000 0.998 41 E CA 0.905 57.322 56.400 0.029 0.000 0.830 41 E CB 0.123 29.843 29.700 0.033 0.000 0.751 41 E HN 0.379 nan 8.360 nan 0.000 0.491 42 E N -0.388 119.802 120.200 -0.017 0.000 2.472 42 E HA 0.106 4.456 4.350 -0.000 0.000 0.196 42 E C 0.864 177.264 176.600 -0.333 0.000 1.033 42 E CA 0.438 56.770 56.400 -0.113 0.000 0.886 42 E CB 0.608 30.316 29.700 0.013 0.000 0.944 42 E HN 0.305 nan 8.360 nan 0.000 0.492 43 G N 1.275 109.941 108.800 -0.224 0.000 2.291 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.271 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.271 43 G C 0.226 174.895 174.900 -0.384 0.000 1.099 43 G CA 0.157 45.094 45.100 -0.273 0.000 0.919 43 G HN 0.231 nan 8.290 nan 0.000 0.496 44 F N -0.394 119.534 119.950 -0.036 0.000 2.712 44 F HA 0.405 4.932 4.527 0.000 0.000 0.297 44 F C 1.434 177.203 175.800 -0.051 0.000 1.114 44 F CA 0.319 58.289 58.000 -0.050 0.000 1.305 44 F CB 0.488 39.456 39.000 -0.053 0.000 1.086 44 F HN 0.411 nan 8.300 nan 0.000 0.599 45 I N -3.902 116.751 120.570 0.138 0.000 2.619 45 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 45 I C 0.952 177.126 176.117 0.095 0.000 1.100 45 I CA -0.846 60.511 61.300 0.095 0.000 1.043 45 I CB 1.876 39.932 38.000 0.094 0.000 1.239 45 I HN -0.286 nan 8.210 nan 0.000 0.420 46 E N 2.483 122.738 120.200 0.091 0.000 2.035 46 E HA -0.195 4.155 4.350 -0.000 0.000 0.204 46 E C -0.063 176.603 176.600 0.110 0.000 1.025 46 E CA 2.103 58.557 56.400 0.090 0.000 0.835 46 E CB 0.089 29.846 29.700 0.095 0.000 0.764 46 E HN 0.912 nan 8.360 nan 0.000 0.457 47 D N -3.270 117.218 120.400 0.146 0.000 3.103 47 D HA 0.372 5.012 4.640 -0.000 0.000 0.337 47 D C -1.614 174.877 176.300 0.318 0.000 1.356 47 D CA -0.462 53.651 54.000 0.187 0.000 0.951 47 D CB 0.905 41.738 40.800 0.055 0.000 1.438 47 D HN -0.037 nan 8.370 nan 0.000 0.562 48 F N -1.177 118.786 119.950 0.022 0.000 2.704 48 F HA 0.681 5.208 4.527 -0.000 0.000 0.312 48 F C -1.677 174.132 175.800 0.017 0.000 1.108 48 F CA -0.968 57.044 58.000 0.020 0.000 1.005 48 F CB 0.696 39.708 39.000 0.019 0.000 1.277 48 F HN 0.290 nan 8.300 nan 0.000 0.445 49 K N 1.644 122.034 120.400 -0.016 0.000 2.433 49 K HA 0.850 5.170 4.320 -0.000 0.000 0.252 49 K C -2.149 174.474 176.600 0.039 0.000 1.015 49 K CA -0.937 55.293 56.287 -0.095 0.000 0.860 49 K CB 2.494 34.952 32.500 -0.070 0.000 1.359 49 K HN 1.063 nan 8.250 nan 0.000 0.452 50 V N 2.412 122.333 119.914 0.013 0.000 2.340 50 V HA 0.396 4.516 4.120 -0.000 0.000 0.277 50 V C -0.632 175.474 176.094 0.020 0.000 1.017 50 V CA -0.363 61.964 62.300 0.046 0.000 0.820 50 V CB 0.800 32.663 31.823 0.067 0.000 1.028 50 V HN 0.867 nan 8.190 nan 0.000 0.436 51 E N 4.245 124.457 120.200 0.021 0.000 2.385 51 E HA 0.629 4.979 4.350 -0.000 0.000 0.254 51 E C 0.423 177.031 176.600 0.015 0.000 1.228 51 E CA 0.557 56.965 56.400 0.013 0.000 0.956 51 E CB 1.534 31.242 29.700 0.013 0.000 1.116 51 E HN 1.443 nan 8.360 nan 0.000 0.507 52 G N 0.995 109.801 108.800 0.010 0.000 2.755 52 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 52 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 52 G C -0.200 174.706 174.900 0.010 0.000 1.427 52 G CA -0.017 45.090 45.100 0.010 0.000 0.873 52 G HN 0.650 nan 8.290 nan 0.000 0.580 53 D N -0.385 120.020 120.400 0.008 0.000 3.161 53 D HA 0.035 4.675 4.640 -0.000 0.000 0.287 53 D C 2.334 178.639 176.300 0.008 0.000 1.343 53 D CA 1.051 55.056 54.000 0.008 0.000 1.070 53 D CB -0.130 40.673 40.800 0.006 0.000 1.188 53 D HN 0.540 nan 8.370 nan 0.000 0.409 54 T N 0.432 114.990 114.554 0.008 0.000 2.985 54 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 54 T C 0.530 175.235 174.700 0.008 0.000 1.076 54 T CA 0.817 62.922 62.100 0.007 0.000 1.135 54 T CB 0.130 69.002 68.868 0.006 0.000 0.890 54 T HN -0.174 nan 8.240 nan 0.000 0.480 55 K N 3.171 123.576 120.400 0.009 0.000 2.527 55 K HA 0.340 4.660 4.320 -0.000 0.000 0.240 55 K C -2.845 173.763 176.600 0.013 0.000 0.989 55 K CA -1.986 54.307 56.287 0.010 0.000 0.985 55 K CB 1.798 34.303 32.500 0.009 0.000 1.221 55 K HN 0.302 nan 8.250 nan 0.000 0.458 56 P HA 0.131 nan 4.420 nan 0.000 0.271 56 P C -0.365 176.949 177.300 0.024 0.000 1.220 56 P CA 0.012 63.124 63.100 0.021 0.000 0.768 56 P CB 1.213 32.927 31.700 0.023 0.000 0.848 57 E N 2.629 122.845 120.200 0.028 0.000 2.469 57 E HA 0.703 5.053 4.350 -0.000 0.000 0.246 57 E C -1.187 175.441 176.600 0.047 0.000 0.969 57 E CA -0.954 55.465 56.400 0.032 0.000 0.881 57 E CB 0.998 30.714 29.700 0.027 0.000 1.320 57 E HN 0.354 nan 8.360 nan 0.000 0.421 58 L N 1.491 122.747 121.223 0.055 0.000 2.564 58 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 58 L C -1.344 175.580 176.870 0.090 0.000 1.101 58 L CA -0.136 54.755 54.840 0.086 0.000 0.900 58 L CB 0.885 42.995 42.059 0.084 0.000 1.110 58 L HN 0.523 nan 8.230 nan 0.000 0.468 59 E N 4.010 124.261 120.200 0.085 0.000 1.800 59 E HA 0.043 4.393 4.350 -0.000 0.000 0.262 59 E C -0.405 176.266 176.600 0.120 0.000 1.219 59 E CA -0.201 56.246 56.400 0.078 0.000 1.051 59 E CB 0.318 30.047 29.700 0.049 0.000 1.074 59 E HN 0.230 nan 8.360 nan 0.000 0.433 60 L N 3.415 124.710 121.223 0.119 0.000 2.261 60 L HA 0.138 4.478 4.340 -0.000 0.000 0.289 60 L C 0.018 176.956 176.870 0.112 0.000 1.059 60 L CA -0.184 54.741 54.840 0.140 0.000 0.816 60 L CB 0.753 42.867 42.059 0.092 0.000 1.191 60 L HN 0.266 nan 8.230 nan 0.000 0.431 61 T N 3.162 117.793 114.554 0.128 0.000 2.780 61 T HA 0.513 4.863 4.350 -0.000 0.000 0.294 61 T C 0.179 174.942 174.700 0.106 0.000 0.949 61 T CA -0.781 61.387 62.100 0.114 0.000 1.074 61 T CB 0.780 69.713 68.868 0.108 0.000 0.910 61 T HN 0.379 nan 8.240 nan 0.000 0.501 62 L N 2.374 123.663 121.223 0.111 0.000 2.456 62 L HA 0.542 4.882 4.340 -0.000 0.000 0.257 62 L C 0.482 177.378 176.870 0.044 0.000 1.162 62 L CA 0.017 54.879 54.840 0.037 0.000 0.808 62 L CB 0.864 42.930 42.059 0.011 0.000 1.136 62 L HN 0.769 nan 8.230 nan 0.000 0.466 63 K N 0.985 121.308 120.400 -0.129 0.000 2.324 63 K HA 0.501 4.821 4.320 -0.000 0.000 0.253 63 K C -1.965 174.501 176.600 -0.224 0.000 0.932 63 K CA -0.568 55.702 56.287 -0.029 0.000 0.799 63 K CB 1.169 33.683 32.500 0.023 0.000 1.154 63 K HN 0.377 nan 8.250 nan 0.000 0.425 64 Y N 4.055 124.421 120.300 0.109 0.000 2.329 64 Y HA 0.199 4.749 4.550 -0.000 0.000 0.328 64 Y C 0.308 176.318 175.900 0.184 0.000 0.992 64 Y CA -1.024 57.151 58.100 0.125 0.000 1.151 64 Y CB 0.954 39.461 38.460 0.079 0.000 1.150 64 Y HN 0.607 nan 8.280 nan 0.000 0.450 65 F N 2.099 122.130 119.950 0.135 0.000 2.000 65 F HA 0.006 4.533 4.527 -0.000 0.000 0.294 65 F C 1.207 177.060 175.800 0.088 0.000 1.312 65 F CA 1.080 59.131 58.000 0.085 0.000 1.152 65 F CB -0.278 38.752 39.000 0.050 0.000 0.959 65 F HN 0.572 nan 8.300 nan 0.000 0.500 66 Q N -0.596 118.929 119.800 -0.458 0.000 2.860 66 Q HA 0.246 4.586 4.340 -0.000 0.000 0.207 66 Q C 1.426 177.344 176.000 -0.137 0.000 1.139 66 Q CA 0.192 55.703 55.803 -0.487 0.000 0.661 66 Q CB -0.852 27.503 28.738 -0.638 0.000 4.670 66 Q HN 0.597 nan 8.270 nan 0.000 0.380 67 G N 0.128 108.859 108.800 -0.116 0.000 3.186 67 G HA2 0.012 3.972 3.960 -0.000 0.000 0.214 67 G HA3 0.012 3.972 3.960 -0.000 0.000 0.214 67 G C 0.033 174.945 174.900 0.020 0.000 1.222 67 G CA 0.411 45.487 45.100 -0.041 0.000 0.921 67 G HN 0.024 nan 8.290 nan 0.000 0.504 68 K N -1.099 119.342 120.400 0.068 0.000 2.399 68 K HA 0.764 5.084 4.320 -0.000 0.000 0.260 68 K C -0.660 176.088 176.600 0.247 0.000 1.049 68 K CA -0.562 55.806 56.287 0.136 0.000 0.890 68 K CB 1.471 34.032 32.500 0.103 0.000 1.430 68 K HN -0.003 nan 8.250 nan 0.000 0.459 69 A N 0.471 123.420 122.820 0.215 0.000 2.306 69 A HA 0.443 4.763 4.320 -0.000 0.000 0.330 69 A C 0.605 178.228 177.584 0.065 0.000 1.146 69 A CA -0.562 51.539 52.037 0.106 0.000 0.827 69 A CB 0.997 19.991 19.000 -0.010 0.000 1.178 69 A HN 0.410 nan 8.150 nan 0.000 0.490 70 V N 1.288 121.203 119.914 0.002 0.000 2.270 70 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 70 V C 1.158 177.323 176.094 0.119 0.000 1.043 70 V CA 1.510 63.863 62.300 0.087 0.000 1.014 70 V CB -0.485 31.387 31.823 0.082 0.000 0.645 70 V HN 0.565 nan 8.190 nan 0.000 0.447 71 V N 3.628 123.569 119.914 0.044 0.000 2.324 71 V HA 0.033 4.153 4.120 -0.000 0.000 0.244 71 V C 1.682 177.769 176.094 -0.011 0.000 1.144 71 V CA 0.276 62.574 62.300 -0.004 0.000 1.158 71 V CB -0.088 31.682 31.823 -0.089 0.000 1.254 71 V HN 0.693 nan 8.190 nan 0.000 0.492 72 E N 1.962 122.177 120.200 0.025 0.000 2.358 72 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 72 E C 0.620 177.220 176.600 0.001 0.000 1.010 72 E CA 0.421 56.837 56.400 0.025 0.000 0.856 72 E CB 0.590 30.319 29.700 0.049 0.000 0.795 72 E HN 0.521 nan 8.360 nan 0.000 0.504 73 S N -0.447 115.236 115.700 -0.029 0.000 2.582 73 S HA 0.532 5.002 4.470 -0.000 0.000 0.287 73 S C -1.728 172.821 174.600 -0.085 0.000 1.146 73 S CA -0.809 57.368 58.200 -0.039 0.000 0.941 73 S CB 0.601 63.794 63.200 -0.013 0.000 1.115 73 S HN 0.312 nan 8.310 nan 0.000 0.458 74 I N 3.710 124.229 120.570 -0.085 0.000 2.590 74 I HA 0.502 4.672 4.170 -0.000 0.000 0.283 74 I C -1.768 174.296 176.117 -0.087 0.000 1.154 74 I CA -0.148 61.084 61.300 -0.114 0.000 1.067 74 I CB 1.508 39.409 38.000 -0.165 0.000 1.243 74 I HN 0.608 nan 8.210 nan 0.000 0.451 75 Q N 4.861 124.614 119.800 -0.079 0.000 2.387 75 Q HA 0.547 4.887 4.340 -0.000 0.000 0.273 75 Q C -0.731 175.176 176.000 -0.155 0.000 1.089 75 Q CA -0.649 55.097 55.803 -0.096 0.000 0.824 75 Q CB 2.333 31.028 28.738 -0.073 0.000 1.367 75 Q HN 0.657 nan 8.270 nan 0.000 0.443 76 R N 0.516 120.923 120.500 -0.155 0.000 2.582 76 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 76 R C -0.493 175.645 176.300 -0.269 0.000 1.078 76 R CA 0.107 56.093 56.100 -0.190 0.000 1.127 76 R CB 0.393 30.611 30.300 -0.137 0.000 1.038 76 R HN 0.531 nan 8.270 nan 0.000 0.500 77 V N 0.882 120.603 119.914 -0.322 0.000 3.671 77 V HA 0.114 4.234 4.120 -0.000 0.000 0.202 77 V C 0.336 176.286 176.094 -0.241 0.000 1.188 77 V CA 0.564 62.635 62.300 -0.382 0.000 1.325 77 V CB 0.403 31.832 31.823 -0.657 0.000 1.470 77 V HN 0.798 nan 8.190 nan 0.000 0.520 78 S N 3.384 118.947 115.700 -0.228 0.000 4.120 78 S HA 0.160 4.630 4.470 -0.000 0.000 0.215 78 S C 0.561 175.069 174.600 -0.153 0.000 1.347 78 S CA -0.468 57.616 58.200 -0.193 0.000 0.889 78 S CB -0.912 62.140 63.200 -0.247 0.000 1.585 78 S HN 0.467 nan 8.310 nan 0.000 0.447 79 R N 2.846 123.273 120.500 -0.121 0.000 2.583 79 R HA 0.538 4.878 4.340 -0.000 0.000 0.268 79 R C -2.583 173.678 176.300 -0.064 0.000 1.101 79 R CA -1.704 54.342 56.100 -0.090 0.000 1.180 79 R CB -0.444 29.808 30.300 -0.080 0.000 1.128 79 R HN 0.223 nan 8.270 nan 0.000 0.568 80 P HA -0.005 nan 4.420 nan 0.000 0.274 80 P C 0.328 177.617 177.300 -0.018 0.000 1.260 80 P CA 0.601 63.685 63.100 -0.026 0.000 0.793 80 P CB 0.119 31.806 31.700 -0.021 0.000 1.048 81 G N -0.769 108.028 108.800 -0.004 0.000 2.200 81 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.267 81 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.267 81 G C 0.131 175.031 174.900 0.000 0.000 0.993 81 G CA 0.501 45.600 45.100 -0.001 0.000 0.701 81 G HN 0.661 nan 8.290 nan 0.000 0.524 82 L N -0.545 120.678 121.223 0.000 0.000 2.932 82 L HA 0.232 4.572 4.340 -0.000 0.000 0.225 82 L C -0.217 176.649 176.870 -0.006 0.000 1.056 82 L CA -0.544 54.297 54.840 0.002 0.000 1.130 82 L CB -0.089 41.962 42.059 -0.013 0.000 1.367 82 L HN 0.108 nan 8.230 nan 0.000 0.627 83 R N 1.890 122.409 120.500 0.032 0.000 2.615 83 R HA 0.623 4.963 4.340 -0.000 0.000 0.270 83 R C -0.387 175.912 176.300 -0.002 0.000 1.081 83 R CA -0.262 55.842 56.100 0.005 0.000 1.154 83 R CB 1.205 31.612 30.300 0.178 0.000 1.063 83 R HN 0.498 nan 8.270 nan 0.000 0.519 84 I N 2.153 122.595 120.570 -0.212 0.000 2.512 84 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 84 I C -1.256 174.672 176.117 -0.315 0.000 1.069 84 I CA -0.667 60.557 61.300 -0.127 0.000 1.056 84 I CB 1.451 39.387 38.000 -0.107 0.000 1.229 84 I HN 0.344 nan 8.210 nan 0.000 0.429 85 Y N 5.486 125.787 120.300 0.002 0.000 2.376 85 Y HA 0.600 5.150 4.550 -0.000 0.000 0.340 85 Y C -0.005 175.903 175.900 0.013 0.000 0.965 85 Y CA -0.983 57.121 58.100 0.007 0.000 1.078 85 Y CB 1.641 40.103 38.460 0.003 0.000 1.193 85 Y HN 0.308 nan 8.280 nan 0.000 0.452 86 K N 2.227 122.710 120.400 0.138 0.000 2.313 86 K HA 0.644 4.964 4.320 -0.000 0.000 0.235 86 K C -0.496 176.153 176.600 0.081 0.000 1.035 86 K CA -1.094 55.248 56.287 0.092 0.000 0.868 86 K CB 2.106 34.644 32.500 0.064 0.000 1.232 86 K HN 0.691 nan 8.250 nan 0.000 0.459 87 R N 0.780 121.314 120.500 0.056 0.000 2.828 87 R HA 0.222 4.562 4.340 -0.000 0.000 0.264 87 R C 1.463 177.782 176.300 0.032 0.000 1.022 87 R CA -0.709 55.416 56.100 0.042 0.000 1.021 87 R CB 1.174 31.493 30.300 0.032 0.000 1.163 87 R HN 0.611 nan 8.270 nan 0.000 0.494 88 K N 0.671 121.086 120.400 0.026 0.000 2.107 88 K HA -0.210 4.110 4.320 -0.000 0.000 0.211 88 K C 0.258 176.867 176.600 0.015 0.000 1.049 88 K CA 2.139 58.437 56.287 0.019 0.000 0.927 88 K CB -0.228 32.281 32.500 0.015 0.000 0.714 88 K HN 0.642 nan 8.250 nan 0.000 0.452 89 D N 0.145 120.554 120.400 0.014 0.000 3.072 89 D HA 0.109 4.749 4.640 -0.000 0.000 0.250 89 D C 0.448 176.755 176.300 0.012 0.000 1.304 89 D CA -0.160 53.846 54.000 0.010 0.000 0.861 89 D CB 1.127 41.932 40.800 0.008 0.000 1.062 89 D HN 0.436 nan 8.370 nan 0.000 0.481 90 E N -0.387 119.823 120.200 0.016 0.000 2.640 90 E HA 0.182 4.532 4.350 -0.000 0.000 0.197 90 E C 0.247 176.859 176.600 0.019 0.000 0.925 90 E CA -0.188 56.224 56.400 0.020 0.000 1.604 90 E CB 0.066 29.785 29.700 0.031 0.000 1.769 90 E HN 0.189 nan 8.360 nan 0.000 0.965 91 L N 4.808 126.042 121.223 0.018 0.000 2.747 91 L HA 0.027 4.367 4.340 -0.000 0.000 0.286 91 L C -1.745 175.119 176.870 -0.011 0.000 1.216 91 L CA -0.593 54.256 54.840 0.015 0.000 0.930 91 L CB -0.606 41.459 42.059 0.011 0.000 1.216 91 L HN 0.166 nan 8.230 nan 0.000 0.486 92 P HA 0.055 nan 4.420 nan 0.000 0.271 92 P C -0.871 176.329 177.300 -0.166 0.000 1.218 92 P CA -0.358 62.677 63.100 -0.108 0.000 0.780 92 P CB 0.890 32.494 31.700 -0.159 0.000 0.901 93 K N 2.142 122.442 120.400 -0.167 0.000 2.296 93 K HA 0.275 4.595 4.320 -0.000 0.000 0.257 93 K C -0.537 175.946 176.600 -0.196 0.000 1.088 93 K CA -0.709 55.491 56.287 -0.144 0.000 0.980 93 K CB 0.332 32.781 32.500 -0.085 0.000 1.430 93 K HN 0.212 nan 8.250 nan 0.000 0.441 94 V N 5.429 125.194 119.914 -0.249 0.000 2.617 94 V HA -0.119 4.001 4.120 -0.000 0.000 0.304 94 V C 1.162 177.187 176.094 -0.116 0.000 1.040 94 V CA 0.548 62.699 62.300 -0.248 0.000 1.149 94 V CB 0.319 32.019 31.823 -0.205 0.000 0.914 94 V HN 1.002 nan 8.190 nan 0.000 0.487 95 M N 4.877 124.421 119.600 -0.094 0.000 2.175 95 M HA -0.329 4.151 4.480 -0.000 0.000 0.192 95 M C 0.957 177.236 176.300 -0.036 0.000 0.473 95 M CA 0.866 56.140 55.300 -0.043 0.000 0.414 95 M CB -1.064 31.530 32.600 -0.010 0.000 1.069 95 M HN 1.661 nan 8.290 nan 0.000 0.933 96 A N -1.468 121.322 122.820 -0.050 0.000 2.869 96 A HA -0.137 4.183 4.320 -0.000 0.000 0.272 96 A C 2.001 179.565 177.584 -0.032 0.000 1.332 96 A CA 2.417 54.431 52.037 -0.038 0.000 0.939 96 A CB -2.249 16.736 19.000 -0.025 0.000 1.018 96 A HN 2.316 nan 8.150 nan 0.000 0.696 97 G N -2.961 105.819 108.800 -0.034 0.000 2.428 97 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.199 97 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.199 97 G C 0.740 175.634 174.900 -0.009 0.000 1.005 97 G CA 0.320 45.406 45.100 -0.024 0.000 0.671 97 G HN 1.048 nan 8.290 nan 0.000 0.485 98 L N 1.590 122.811 121.223 -0.004 0.000 2.633 98 L HA 0.358 4.698 4.340 -0.000 0.000 0.235 98 L C 1.635 178.535 176.870 0.050 0.000 1.163 98 L CA 0.886 55.732 54.840 0.010 0.000 0.859 98 L CB -0.543 41.522 42.059 0.010 0.000 0.973 98 L HN 0.459 nan 8.230 nan 0.000 0.451 99 G N 0.179 109.007 108.800 0.047 0.000 3.013 99 G HA2 0.683 4.643 3.960 -0.000 0.000 0.278 99 G HA3 0.683 4.643 3.960 -0.000 0.000 0.278 99 G C -1.122 173.830 174.900 0.086 0.000 1.353 99 G CA -0.486 44.673 45.100 0.099 0.000 1.043 99 G HN 0.041 nan 8.290 nan 0.000 0.523 100 I N -3.435 117.197 120.570 0.105 0.000 2.934 100 I HA 0.879 5.049 4.170 -0.000 0.000 0.306 100 I C -0.366 175.774 176.117 0.040 0.000 1.110 100 I CA -1.478 59.872 61.300 0.083 0.000 1.019 100 I CB 2.566 40.677 38.000 0.185 0.000 1.227 100 I HN 0.735 nan 8.210 nan 0.000 0.434 101 A N 4.173 127.019 122.820 0.044 0.000 2.466 101 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 101 A C -0.706 176.930 177.584 0.086 0.000 1.234 101 A CA -0.671 51.435 52.037 0.115 0.000 0.752 101 A CB 0.676 19.722 19.000 0.077 0.000 1.153 101 A HN 0.658 nan 8.150 nan 0.000 0.458 102 V N 2.792 122.743 119.914 0.062 0.000 2.450 102 V HA 0.204 4.324 4.120 -0.000 0.000 0.281 102 V C 0.113 176.214 176.094 0.012 0.000 1.019 102 V CA 0.182 62.493 62.300 0.019 0.000 1.062 102 V CB 0.489 32.302 31.823 -0.017 0.000 0.979 102 V HN 0.536 nan 8.190 nan 0.000 0.477 103 V N 4.274 124.194 119.914 0.010 0.000 2.483 103 V HA 0.333 4.452 4.120 -0.000 0.000 0.297 103 V C 0.236 176.325 176.094 -0.008 0.000 1.027 103 V CA -0.412 61.887 62.300 -0.002 0.000 0.855 103 V CB 2.058 33.891 31.823 0.016 0.000 0.995 103 V HN 0.858 nan 8.190 nan 0.000 0.424 104 S N 4.242 119.928 115.700 -0.023 0.000 2.430 104 S HA 0.407 4.877 4.470 -0.000 0.000 0.282 104 S C 0.352 174.958 174.600 0.010 0.000 1.186 104 S CA -0.102 58.091 58.200 -0.012 0.000 1.060 104 S CB 0.101 63.288 63.200 -0.023 0.000 0.966 104 S HN 1.030 nan 8.310 nan 0.000 0.501 105 T N 1.764 116.328 114.554 0.017 0.000 2.948 105 T HA 0.407 4.757 4.350 -0.000 0.000 0.285 105 T C 1.128 175.845 174.700 0.029 0.000 1.019 105 T CA -0.533 61.584 62.100 0.028 0.000 1.013 105 T CB 1.242 70.124 68.868 0.024 0.000 1.117 105 T HN 0.430 nan 8.240 nan 0.000 0.533 106 S N -0.471 115.248 115.700 0.033 0.000 2.595 106 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 106 S C 1.334 175.947 174.600 0.021 0.000 0.974 106 S CA 0.516 58.733 58.200 0.028 0.000 0.942 106 S CB -0.575 62.642 63.200 0.027 0.000 0.766 106 S HN 0.577 nan 8.310 nan 0.000 0.536 107 K N 0.313 120.725 120.400 0.019 0.000 2.355 107 K HA 0.354 4.674 4.320 -0.000 0.000 0.198 107 K C 0.837 177.446 176.600 0.015 0.000 1.039 107 K CA 0.614 56.911 56.287 0.016 0.000 1.075 107 K CB 0.982 33.491 32.500 0.015 0.000 0.870 107 K HN 0.410 nan 8.250 nan 0.000 0.540 108 G N 0.009 108.818 108.800 0.015 0.000 2.359 108 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.314 108 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.314 108 G C -1.446 173.459 174.900 0.009 0.000 1.364 108 G CA -0.965 44.142 45.100 0.012 0.000 0.978 108 G HN -0.182 nan 8.290 nan 0.000 0.615 109 V N 2.163 122.078 119.914 0.003 0.000 2.338 109 V HA 0.485 4.605 4.120 -0.000 0.000 0.255 109 V C 1.086 177.179 176.094 -0.001 0.000 1.082 109 V CA 0.415 62.712 62.300 -0.004 0.000 0.951 109 V CB -0.265 31.548 31.823 -0.016 0.000 1.102 109 V HN 0.786 nan 8.190 nan 0.000 0.489 110 M N 2.816 122.419 119.600 0.004 0.000 2.840 110 M HA 0.739 5.219 4.480 -0.000 0.000 0.283 110 M C 0.239 176.547 176.300 0.013 0.000 1.136 110 M CA -0.643 54.663 55.300 0.009 0.000 0.857 110 M CB 1.705 34.312 32.600 0.012 0.000 1.644 110 M HN 0.387 nan 8.290 nan 0.000 0.520 111 T N -1.815 112.750 114.554 0.019 0.000 2.934 111 T HA 0.195 4.545 4.350 -0.000 0.000 0.283 111 T C 0.828 175.541 174.700 0.021 0.000 1.005 111 T CA -0.157 61.959 62.100 0.027 0.000 1.041 111 T CB 0.854 69.743 68.868 0.035 0.000 1.042 111 T HN 0.801 nan 8.240 nan 0.000 0.505 112 D N 1.788 122.201 120.400 0.022 0.000 2.126 112 D HA -0.287 4.353 4.640 -0.000 0.000 0.190 112 D C 1.850 178.153 176.300 0.006 0.000 1.001 112 D CA 1.120 55.128 54.000 0.013 0.000 0.841 112 D CB -0.396 40.404 40.800 -0.001 0.000 0.949 112 D HN 0.624 nan 8.370 nan 0.000 0.446 113 R N 1.693 122.196 120.500 0.005 0.000 2.122 113 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 113 R C 2.511 178.813 176.300 0.003 0.000 1.129 113 R CA 2.229 58.330 56.100 0.001 0.000 0.925 113 R CB -0.878 29.422 30.300 0.000 0.000 0.850 113 R HN 0.256 nan 8.270 nan 0.000 0.431 114 A N 0.750 123.574 122.820 0.006 0.000 1.884 114 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 114 A C 2.485 180.074 177.584 0.008 0.000 1.197 114 A CA 2.652 54.693 52.037 0.007 0.000 0.637 114 A CB -1.103 17.903 19.000 0.009 0.000 0.827 114 A HN 0.653 nan 8.150 nan 0.000 0.450 115 A N -0.718 122.109 122.820 0.011 0.000 1.873 115 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 115 A C 2.275 179.866 177.584 0.011 0.000 1.193 115 A CA 2.058 54.102 52.037 0.013 0.000 0.629 115 A CB -0.593 18.417 19.000 0.016 0.000 0.826 115 A HN 0.567 nan 8.150 nan 0.000 0.447 116 R N -0.524 119.981 120.500 0.008 0.000 2.105 116 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 116 R C 2.405 178.708 176.300 0.005 0.000 1.135 116 R CA 1.907 58.011 56.100 0.006 0.000 0.967 116 R CB -0.236 30.064 30.300 0.001 0.000 0.861 116 R HN 0.753 nan 8.270 nan 0.000 0.442 117 Q N -0.848 118.955 119.800 0.004 0.000 2.096 117 Q HA -0.028 4.312 4.340 -0.000 0.000 0.197 117 Q C 2.023 178.026 176.000 0.005 0.000 0.964 117 Q CA 1.173 56.978 55.803 0.003 0.000 0.838 117 Q CB -0.001 28.738 28.738 0.002 0.000 0.906 117 Q HN 0.361 nan 8.270 nan 0.000 0.444 118 A N 0.749 123.573 122.820 0.007 0.000 2.178 118 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 118 A C 1.581 179.170 177.584 0.008 0.000 1.157 118 A CA 1.050 53.092 52.037 0.008 0.000 0.689 118 A CB -0.756 18.250 19.000 0.009 0.000 0.787 118 A HN 0.527 nan 8.150 nan 0.000 0.465 119 G N -1.093 107.712 108.800 0.009 0.000 2.176 119 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.252 119 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.252 119 G C 0.035 174.942 174.900 0.012 0.000 1.024 119 G CA 0.516 45.621 45.100 0.009 0.000 0.755 119 G HN 1.592 nan 8.290 nan 0.000 0.507 120 L N -2.223 119.009 121.223 0.015 0.000 2.370 120 L HA 0.994 5.334 4.340 -0.000 0.000 0.266 120 L C 0.417 177.302 176.870 0.025 0.000 1.002 120 L CA -0.588 54.264 54.840 0.020 0.000 0.818 120 L CB 1.936 44.007 42.059 0.019 0.000 1.325 120 L HN 0.261 nan 8.230 nan 0.000 0.418 121 G N 0.188 109.008 108.800 0.033 0.000 2.552 121 G HA2 0.818 4.778 3.960 -0.000 0.000 0.318 121 G HA3 0.818 4.778 3.960 -0.000 0.000 0.318 121 G C -0.507 174.427 174.900 0.057 0.000 1.240 121 G CA -0.280 44.846 45.100 0.044 0.000 1.002 121 G HN 1.149 nan 8.290 nan 0.000 0.493 122 G N -1.552 107.289 108.800 0.068 0.000 2.588 122 G HA2 0.470 4.430 3.960 -0.000 0.000 0.281 122 G HA3 0.470 4.430 3.960 -0.000 0.000 0.281 122 G C -1.476 173.454 174.900 0.051 0.000 1.223 122 G CA -0.497 44.650 45.100 0.078 0.000 0.871 122 G HN 0.639 nan 8.290 nan 0.000 0.492 123 E N 0.402 120.579 120.200 -0.038 0.000 2.133 123 E HA 0.475 4.825 4.350 -0.000 0.000 0.274 123 E C 0.223 176.728 176.600 -0.158 0.000 0.930 123 E CA -0.517 55.740 56.400 -0.238 0.000 0.770 123 E CB 0.976 30.428 29.700 -0.413 0.000 1.104 123 E HN 0.344 nan 8.360 nan 0.000 0.403 124 I N 4.383 124.867 120.570 -0.144 0.000 3.246 124 I HA -0.085 4.085 4.170 -0.000 0.000 0.280 124 I C 1.246 177.282 176.117 -0.135 0.000 1.239 124 I CA 0.572 61.824 61.300 -0.080 0.000 1.336 124 I CB 0.399 38.373 38.000 -0.044 0.000 1.383 124 I HN 0.728 nan 8.210 nan 0.000 0.617 125 I N 0.798 121.297 120.570 -0.119 0.000 5.010 125 I HA 0.090 4.260 4.170 -0.000 0.000 0.329 125 I C -0.381 175.632 176.117 -0.173 0.000 1.229 125 I CA 0.205 61.422 61.300 -0.138 0.000 1.399 125 I CB 0.981 38.923 38.000 -0.097 0.000 1.459 125 I HN 0.777 nan 8.210 nan 0.000 0.500 126 C N -1.394 117.805 119.300 -0.168 0.000 3.176 126 C HA 0.445 4.905 4.460 -0.000 0.000 0.343 126 C C -1.657 173.326 174.990 -0.011 0.000 1.332 126 C CA -0.908 57.988 59.018 -0.203 0.000 1.200 126 C CB 0.802 28.459 27.740 -0.138 0.000 1.440 126 C HN 0.189 nan 8.230 nan 0.000 0.458 127 Y N 1.178 121.418 120.300 -0.101 0.000 2.836 127 Y HA 0.502 5.052 4.550 0.000 0.000 0.359 127 Y C 0.389 176.202 175.900 -0.145 0.000 1.060 127 Y CA -1.210 56.831 58.100 -0.098 0.000 1.161 127 Y CB 0.644 39.062 38.460 -0.069 0.000 1.225 127 Y HN 0.607 nan 8.280 nan 0.000 0.621 128 V N 2.539 122.411 119.914 -0.070 0.000 2.479 128 V HA 0.508 4.628 4.120 -0.000 0.000 0.281 128 V C 0.663 176.583 176.094 -0.289 0.000 1.031 128 V CA -0.153 61.946 62.300 -0.335 0.000 1.038 128 V CB 0.078 31.512 31.823 -0.649 0.000 0.981 128 V HN 0.665 nan 8.190 nan 0.000 0.478 129 A N 0.000 122.697 122.820 -0.206 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.041 52.037 0.007 0.000 0.836 129 A CB 0.000 19.008 19.000 0.013 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486