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 3gpo_1_B DATA FIRST_RESID 1 DATA SEQUENCE APSYRVKRXD IAKNDEECVV NAANPRGLPG DGVCKAVYKK WPESFKNSAT DATA SEQUENCE PVGTAKTVXC GTYPVIHAVG PNFSNYSESE GDRELAAAYR EVAKEVTRLG DATA SEQUENCE VNSVAIPLLS TGVYSGGKDR LTQSLNHLFT AXDSTDADVV IYCRDKEWEK DATA SEQUENCE KISEAIQXRT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 P HA 0.564 nan 4.420 nan 0.000 0.275 2 P C 0.031 177.272 177.300 -0.099 0.000 1.227 2 P CA 0.012 63.064 63.100 -0.080 0.000 0.781 2 P CB 1.214 32.853 31.700 -0.101 0.000 0.906 3 S N 1.024 116.651 115.700 -0.121 0.000 2.677 3 S HA 0.654 5.145 4.470 0.035 0.000 0.304 3 S C -1.125 173.363 174.600 -0.187 0.000 1.108 3 S CA -0.751 57.399 58.200 -0.084 0.000 0.944 3 S CB 0.927 64.119 63.200 -0.012 0.000 1.127 3 S HN 0.328 nan 8.310 nan 0.000 0.511 4 Y N 0.028 120.350 120.300 0.035 0.000 2.377 4 Y HA 0.685 5.248 4.550 0.022 0.000 0.339 4 Y C 0.721 176.651 175.900 0.049 0.000 1.011 4 Y CA -0.670 57.476 58.100 0.075 0.000 1.093 4 Y CB 1.865 40.417 38.460 0.154 0.000 1.201 4 Y HN 0.593 nan 8.280 nan 0.000 0.455 5 R N 1.149 121.757 120.500 0.181 0.000 2.808 5 R HA 0.790 5.151 4.340 0.035 0.000 0.272 5 R C -1.819 174.507 176.300 0.043 0.000 0.995 5 R CA -1.247 54.904 56.100 0.085 0.000 0.917 5 R CB 2.799 33.115 30.300 0.026 0.000 1.217 5 R HN 0.446 nan 8.270 nan 0.000 0.471 6 V N 1.302 121.211 119.914 -0.008 0.000 2.735 6 V HA 0.581 4.722 4.120 0.035 0.000 0.310 6 V C -1.492 174.526 176.094 -0.127 0.000 1.061 6 V CA -0.561 61.701 62.300 -0.064 0.000 0.913 6 V CB 1.944 33.767 31.823 -0.001 0.000 1.005 6 V HN 0.630 nan 8.190 nan 0.000 0.428 7 K N 5.516 125.765 120.400 -0.252 0.000 2.427 7 K HA 0.563 4.904 4.320 0.035 0.000 0.252 7 K C -0.834 175.705 176.600 -0.103 0.000 0.931 7 K CA -0.802 55.357 56.287 -0.213 0.000 0.793 7 K CB 3.179 35.472 32.500 -0.345 0.000 1.211 7 K HN 0.744 nan 8.250 nan 0.000 0.426 11 I N 2.724 123.269 120.570 -0.042 0.000 2.530 11 I HA -0.197 3.994 4.170 0.035 0.000 0.257 11 I C 1.833 177.863 176.117 -0.146 0.000 1.179 11 I CA 1.642 62.719 61.300 -0.371 0.000 1.440 11 I CB 0.224 38.109 38.000 -0.191 0.000 1.087 11 I HN 0.497 nan 8.210 nan 0.000 0.440 12 A N 0.177 122.982 122.820 -0.025 0.000 2.121 12 A HA -0.140 4.201 4.320 0.035 0.000 0.218 12 A C 1.945 179.456 177.584 -0.122 0.000 1.154 12 A CA 1.033 53.020 52.037 -0.083 0.000 0.679 12 A CB -0.305 18.547 19.000 -0.247 0.000 0.795 12 A HN 0.442 nan 8.150 nan 0.000 0.458 13 K N 0.747 121.104 120.400 -0.072 0.000 2.446 13 K HA 0.049 4.390 4.320 0.035 0.000 0.203 13 K C -0.088 176.527 176.600 0.024 0.000 1.027 13 K CA -0.023 56.245 56.287 -0.031 0.000 1.166 13 K CB -0.169 32.333 32.500 0.003 0.000 0.869 13 K HN 0.758 nan 8.250 nan 0.000 0.504 14 N N 0.363 119.051 118.700 -0.021 0.000 2.381 14 N HA -0.096 4.665 4.740 0.035 0.000 0.241 14 N C -0.042 175.557 175.510 0.148 0.000 1.279 14 N CA -0.002 53.065 53.050 0.029 0.000 0.896 14 N CB 0.626 39.015 38.487 -0.164 0.000 1.118 14 N HN -0.148 nan 8.380 nan 0.000 0.438 15 D N -1.045 119.483 120.400 0.213 0.000 2.559 15 D HA 0.187 4.848 4.640 0.035 0.000 0.234 15 D C -0.903 175.501 176.300 0.173 0.000 1.226 15 D CA -0.242 53.858 54.000 0.166 0.000 0.830 15 D CB 0.111 40.996 40.800 0.143 0.000 1.028 15 D HN 0.534 nan 8.370 nan 0.000 0.492 16 E N -0.531 119.793 120.200 0.208 0.000 2.259 16 E HA 0.329 4.700 4.350 0.035 0.000 0.257 16 E C 0.821 177.543 176.600 0.203 0.000 0.998 16 E CA -0.471 56.034 56.400 0.174 0.000 0.866 16 E CB 0.770 30.565 29.700 0.159 0.000 1.220 16 E HN 0.013 nan 8.360 nan 0.000 0.415 17 E N -0.439 119.811 120.200 0.083 0.000 2.435 17 E HA 0.063 4.433 4.350 0.035 0.000 0.195 17 E C 0.086 176.500 176.600 -0.310 0.000 1.029 17 E CA 0.338 56.743 56.400 0.009 0.000 0.865 17 E CB -0.125 29.556 29.700 -0.030 0.000 0.833 17 E HN 0.495 nan 8.360 nan 0.000 0.510 18 C N -3.329 115.752 119.300 -0.365 0.000 3.306 18 C HA 0.728 5.209 4.460 0.035 0.000 0.335 18 C C -0.876 173.889 174.990 -0.375 0.000 1.382 18 C CA -1.129 57.426 59.018 -0.773 0.000 1.254 18 C CB 1.207 28.615 27.740 -0.553 0.000 1.555 18 C HN -0.038 nan 8.230 nan 0.000 0.463 19 V N 0.878 120.522 119.914 -0.450 0.000 2.876 19 V HA 0.812 4.953 4.120 0.035 0.000 0.312 19 V C -0.894 175.036 176.094 -0.272 0.000 1.085 19 V CA -0.388 61.751 62.300 -0.268 0.000 0.945 19 V CB 2.228 33.854 31.823 -0.329 0.000 1.017 19 V HN 1.024 nan 8.190 nan 0.000 0.428 20 V N 5.245 125.071 119.914 -0.147 0.000 2.394 20 V HA 0.449 4.590 4.120 0.035 0.000 0.282 20 V C 0.024 176.053 176.094 -0.108 0.000 1.031 20 V CA -0.632 61.589 62.300 -0.132 0.000 0.881 20 V CB 1.557 33.357 31.823 -0.037 0.000 0.982 20 V HN 0.915 nan 8.190 nan 0.000 0.451 21 N N 3.676 122.273 118.700 -0.173 0.000 2.479 21 N HA 0.451 5.212 4.740 0.035 0.000 0.285 21 N C -0.063 175.428 175.510 -0.031 0.000 1.075 21 N CA -0.280 52.722 53.050 -0.080 0.000 0.967 21 N CB 1.666 40.056 38.487 -0.161 0.000 1.137 21 N HN 0.818 nan 8.380 nan 0.000 0.472 22 A N 2.644 125.469 122.820 0.008 0.000 2.671 22 A HA 0.611 4.952 4.320 0.035 0.000 0.306 22 A C 0.185 177.755 177.584 -0.024 0.000 1.473 22 A CA -0.425 51.599 52.037 -0.021 0.000 1.155 22 A CB -0.924 18.063 19.000 -0.022 0.000 1.123 22 A HN 0.783 nan 8.150 nan 0.000 0.545 23 A N 3.156 125.980 122.820 0.006 0.000 2.261 23 A HA 0.703 5.044 4.320 0.035 0.000 0.323 23 A C 0.216 177.825 177.584 0.041 0.000 1.107 23 A CA -0.559 51.515 52.037 0.062 0.000 0.883 23 A CB 0.478 19.547 19.000 0.115 0.000 1.251 23 A HN 0.979 nan 8.150 nan 0.000 0.502 24 N N -0.411 118.341 118.700 0.086 0.000 2.477 24 N HA 0.545 5.305 4.740 0.035 0.000 0.284 24 N C -2.345 173.236 175.510 0.118 0.000 1.182 24 N CA -1.694 51.454 53.050 0.163 0.000 0.949 24 N CB 0.951 39.542 38.487 0.174 0.000 1.204 24 N HN 0.212 nan 8.380 nan 0.000 0.526 25 P HA -0.054 nan 4.420 nan 0.000 0.237 25 P C 0.250 177.571 177.300 0.036 0.000 1.178 25 P CA 0.819 63.957 63.100 0.064 0.000 0.766 25 P CB 0.267 32.004 31.700 0.061 0.000 0.876 26 R N -0.932 119.596 120.500 0.046 0.000 2.297 26 R HA 0.182 4.543 4.340 0.035 0.000 0.197 26 R C 1.484 177.795 176.300 0.020 0.000 0.943 26 R CA 0.803 56.920 56.100 0.028 0.000 1.038 26 R CB -0.624 29.696 30.300 0.033 0.000 0.957 26 R HN 0.205 nan 8.270 nan 0.000 0.484 27 G N 1.857 110.668 108.800 0.018 0.000 2.160 27 G HA2 -0.267 3.713 3.960 0.035 0.000 0.251 27 G HA3 -0.267 3.713 3.960 0.035 0.000 0.251 27 G C 0.069 175.052 174.900 0.138 0.000 1.008 27 G CA 0.067 45.171 45.100 0.008 0.000 0.724 27 G HN 0.179 nan 8.290 nan 0.000 0.514 28 L N 0.394 121.681 121.223 0.107 0.000 2.399 28 L HA 0.461 4.822 4.340 0.035 0.000 0.266 28 L C -1.655 175.228 176.870 0.023 0.000 1.114 28 L CA -2.329 52.535 54.840 0.039 0.000 0.804 28 L CB 0.983 43.035 42.059 -0.011 0.000 1.146 28 L HN -0.111 nan 8.230 nan 0.000 0.451 29 P HA 0.152 nan 4.420 nan 0.000 0.268 29 P C -0.324 176.857 177.300 -0.198 0.000 1.205 29 P CA -0.040 62.754 63.100 -0.510 0.000 0.771 29 P CB 0.948 31.961 31.700 -1.144 0.000 0.858 30 G N 1.176 109.927 108.800 -0.081 0.000 3.247 30 G HA2 0.366 4.346 3.960 0.035 0.000 0.199 30 G HA3 0.366 4.346 3.960 0.035 0.000 0.199 30 G C -1.075 173.810 174.900 -0.025 0.000 1.172 30 G CA -0.335 44.743 45.100 -0.037 0.000 0.844 30 G HN 0.335 nan 8.290 nan 0.000 0.619 31 D N -1.038 119.352 120.400 -0.017 0.000 2.569 31 D HA 0.548 5.208 4.640 0.035 0.000 0.266 31 D C 1.180 177.479 176.300 -0.003 0.000 1.164 31 D CA 0.763 54.757 54.000 -0.010 0.000 1.071 31 D CB 1.120 41.912 40.800 -0.012 0.000 1.183 31 D HN 0.885 nan 8.370 nan 0.000 0.613 32 G N -0.469 108.330 108.800 -0.001 0.000 2.634 32 G HA2 -0.344 3.637 3.960 0.035 0.000 0.309 32 G HA3 -0.344 3.637 3.960 0.035 0.000 0.309 32 G C 1.274 176.193 174.900 0.032 0.000 1.265 32 G CA 0.601 45.703 45.100 0.004 0.000 0.998 32 G HN 0.394 nan 8.290 nan 0.000 0.551 33 V N 0.286 120.225 119.914 0.041 0.000 2.282 33 V HA -0.280 3.861 4.120 0.035 0.000 0.249 33 V C 3.152 179.324 176.094 0.130 0.000 1.057 33 V CA 3.010 65.358 62.300 0.080 0.000 1.032 33 V CB -1.134 30.735 31.823 0.077 0.000 0.645 33 V HN 1.043 nan 8.190 nan 0.000 0.447 34 C N -0.025 119.353 119.300 0.131 0.000 2.413 34 C HA -0.197 4.284 4.460 0.035 0.000 0.277 34 C C 2.869 177.993 174.990 0.223 0.000 1.265 34 C CA 1.783 60.946 59.018 0.241 0.000 1.752 34 C CB -1.069 26.789 27.740 0.197 0.000 1.998 34 C HN 0.638 nan 8.230 nan 0.000 0.489 35 K N 0.495 120.962 120.400 0.113 0.000 2.009 35 K HA -0.156 4.185 4.320 0.035 0.000 0.210 35 K C 2.190 178.850 176.600 0.099 0.000 1.049 35 K CA 1.889 58.225 56.287 0.081 0.000 0.929 35 K CB -0.422 32.100 32.500 0.036 0.000 0.714 35 K HN 0.503 nan 8.250 nan 0.000 0.440 36 A N 0.543 123.415 122.820 0.087 0.000 1.933 36 A HA -0.101 4.239 4.320 0.035 0.000 0.218 36 A C 2.243 179.878 177.584 0.084 0.000 1.175 36 A CA 1.655 53.720 52.037 0.047 0.000 0.628 36 A CB -0.563 18.459 19.000 0.038 0.000 0.814 36 A HN 0.204 nan 8.150 nan 0.000 0.444 37 V N -1.588 118.489 119.914 0.272 0.000 2.358 37 V HA -0.250 3.891 4.120 0.035 0.000 0.246 37 V C 2.353 178.773 176.094 0.544 0.000 1.047 37 V CA 2.005 64.633 62.300 0.546 0.000 1.035 37 V CB -0.997 31.184 31.823 0.596 0.000 0.658 37 V HN 0.704 nan 8.190 nan 0.000 0.452 38 Y N 0.963 121.393 120.300 0.216 0.000 2.224 38 Y HA -0.188 4.382 4.550 0.033 0.000 0.289 38 Y C 2.501 178.335 175.900 -0.110 0.000 1.146 38 Y CA 1.687 59.673 58.100 -0.191 0.000 1.182 38 Y CB -0.166 37.921 38.460 -0.622 0.000 0.983 38 Y HN 0.132 nan 8.280 nan 0.000 0.524 39 K N -0.383 119.940 120.400 -0.129 0.000 2.057 39 K HA -0.188 4.153 4.320 0.035 0.000 0.206 39 K C 2.074 178.479 176.600 -0.326 0.000 1.050 39 K CA 1.549 57.691 56.287 -0.240 0.000 0.935 39 K CB -0.047 32.368 32.500 -0.142 0.000 0.715 39 K HN 0.052 nan 8.250 nan 0.000 0.439 40 K N -0.507 119.653 120.400 -0.400 0.000 2.098 40 K HA -0.054 4.287 4.320 0.035 0.000 0.203 40 K C 0.126 176.276 176.600 -0.750 0.000 1.051 40 K CA 0.817 56.639 56.287 -0.776 0.000 0.957 40 K CB 0.392 32.047 32.500 -1.407 0.000 0.738 40 K HN 0.111 nan 8.250 nan 0.000 0.447 41 W N 1.617 122.920 121.300 0.005 0.000 1.602 41 W HA 0.292 4.977 4.660 0.043 0.000 0.294 41 W C -2.104 174.498 176.519 0.138 0.000 0.838 41 W CA -1.814 55.575 57.345 0.073 0.000 2.320 41 W CB 0.877 30.426 29.460 0.148 0.000 2.318 41 W HN 0.036 nan 8.180 nan 0.000 0.467 42 P HA -0.178 nan 4.420 nan 0.000 0.220 42 P C 0.973 178.420 177.300 0.246 0.000 1.148 42 P CA 1.759 64.784 63.100 -0.125 0.000 0.803 42 P CB 0.461 31.841 31.700 -0.533 0.000 0.782 43 E N 0.398 120.728 120.200 0.217 0.000 2.265 43 E HA -0.120 4.251 4.350 0.035 0.000 0.196 43 E C 2.063 178.832 176.600 0.283 0.000 0.996 43 E CA 1.515 58.046 56.400 0.218 0.000 0.832 43 E CB -0.755 29.040 29.700 0.159 0.000 0.756 43 E HN 0.366 nan 8.360 nan 0.000 0.491 44 S N -0.460 115.471 115.700 0.385 0.000 2.603 44 S HA -0.039 4.452 4.470 0.035 0.000 0.229 44 S C 1.234 175.984 174.600 0.251 0.000 0.972 44 S CA 0.214 58.603 58.200 0.315 0.000 0.935 44 S CB -0.356 63.012 63.200 0.280 0.000 0.769 44 S HN 0.202 nan 8.310 nan 0.000 0.536 45 F N 1.500 121.586 119.950 0.227 0.000 2.765 45 F HA 0.369 4.920 4.527 0.040 0.000 0.302 45 F C 1.195 177.019 175.800 0.040 0.000 1.111 45 F CA -0.358 57.710 58.000 0.112 0.000 1.359 45 F CB 0.139 39.283 39.000 0.241 0.000 1.097 45 F HN 0.092 nan 8.300 nan 0.000 0.577 46 K N 1.867 122.377 120.400 0.183 0.000 2.382 46 K HA -0.039 4.302 4.320 0.035 0.000 0.286 46 K C 0.179 176.797 176.600 0.029 0.000 1.062 46 K CA 0.164 56.514 56.287 0.105 0.000 1.000 46 K CB -0.119 32.439 32.500 0.096 0.000 0.954 46 K HN 0.139 nan 8.250 nan 0.000 0.470 47 N N 2.367 121.075 118.700 0.014 0.000 2.727 47 N HA -0.178 4.583 4.740 0.035 0.000 0.249 47 N C 0.124 175.580 175.510 -0.090 0.000 1.048 47 N CA 1.302 54.337 53.050 -0.025 0.000 0.714 47 N CB -1.385 37.096 38.487 -0.011 0.000 0.959 47 N HN 0.731 nan 8.380 nan 0.000 0.544 48 S N -1.945 113.647 115.700 -0.180 0.000 2.558 48 S HA 0.316 4.807 4.470 0.035 0.000 0.217 48 S C 1.002 175.426 174.600 -0.292 0.000 0.975 48 S CA 0.176 58.132 58.200 -0.406 0.000 0.912 48 S CB 0.411 62.982 63.200 -1.047 0.000 0.776 48 S HN 0.585 nan 8.310 nan 0.000 0.526 49 A N 1.345 124.076 122.820 -0.149 0.000 2.540 49 A HA 0.501 4.842 4.320 0.035 0.000 0.239 49 A C 0.350 177.896 177.584 -0.064 0.000 1.061 49 A CA 0.362 52.349 52.037 -0.083 0.000 0.758 49 A CB -0.081 18.897 19.000 -0.037 0.000 0.991 49 A HN 0.390 nan 8.150 nan 0.000 0.502 50 T N 3.274 117.804 114.554 -0.041 0.000 2.942 50 T HA 0.593 4.964 4.350 0.035 0.000 0.327 50 T C -3.073 171.623 174.700 -0.007 0.000 1.360 50 T CA -0.991 61.094 62.100 -0.025 0.000 1.055 50 T CB 1.484 70.336 68.868 -0.027 0.000 1.261 50 T HN 0.380 nan 8.240 nan 0.000 0.485 51 P HA 0.267 nan 4.420 nan 0.000 0.272 51 P C -0.457 176.844 177.300 0.002 0.000 1.230 51 P CA -0.486 62.616 63.100 0.003 0.000 0.788 51 P CB 0.361 32.061 31.700 -0.001 0.000 0.949 52 V N 1.504 121.426 119.914 0.013 0.000 2.814 52 V HA 0.141 4.282 4.120 0.035 0.000 0.307 52 V C 1.727 177.786 176.094 -0.060 0.000 1.089 52 V CA 2.035 64.327 62.300 -0.013 0.000 1.212 52 V CB -0.730 31.099 31.823 0.009 0.000 0.912 52 V HN 1.045 nan 8.190 nan 0.000 0.497 53 G N 3.144 111.884 108.800 -0.100 0.000 2.159 53 G HA2 -0.216 3.765 3.960 0.035 0.000 0.256 53 G HA3 -0.216 3.765 3.960 0.035 0.000 0.256 53 G C 0.257 175.112 174.900 -0.075 0.000 0.977 53 G CA 0.612 45.645 45.100 -0.112 0.000 0.652 53 G HN 1.394 nan 8.290 nan 0.000 0.531 54 T N -2.845 111.676 114.554 -0.055 0.000 2.888 54 T HA 0.959 5.329 4.350 0.035 0.000 0.288 54 T C -0.278 174.399 174.700 -0.039 0.000 1.063 54 T CA 0.308 62.384 62.100 -0.040 0.000 1.010 54 T CB 2.417 71.269 68.868 -0.027 0.000 1.214 54 T HN 1.859 nan 8.240 nan 0.000 0.533 55 A N 0.764 123.566 122.820 -0.031 0.000 2.454 55 A HA 0.854 5.195 4.320 0.035 0.000 0.302 55 A C -0.877 176.697 177.584 -0.018 0.000 1.079 55 A CA -0.951 51.070 52.037 -0.027 0.000 0.731 55 A CB 1.728 20.705 19.000 -0.038 0.000 1.299 55 A HN 1.013 nan 8.150 nan 0.000 0.413 56 K N 0.968 121.367 120.400 -0.003 0.000 2.535 56 K HA 0.516 4.857 4.320 0.035 0.000 0.250 56 K C -1.323 175.289 176.600 0.021 0.000 0.948 56 K CA -0.245 56.041 56.287 -0.002 0.000 0.796 56 K CB 1.851 34.343 32.500 -0.013 0.000 1.216 56 K HN 0.672 nan 8.250 nan 0.000 0.432 57 T N 2.932 117.479 114.554 -0.012 0.000 2.806 57 T HA 0.382 4.752 4.350 0.035 0.000 0.290 57 T C -0.256 174.443 174.700 -0.001 0.000 0.966 57 T CA -0.492 61.589 62.100 -0.032 0.000 1.060 57 T CB 1.132 69.954 68.868 -0.076 0.000 0.927 57 T HN 0.281 nan 8.240 nan 0.000 0.485 61 G N 5.303 114.180 108.800 0.128 0.000 2.574 61 G HA2 -0.282 3.699 3.960 0.035 0.000 0.301 61 G HA3 -0.282 3.699 3.960 0.035 0.000 0.301 61 G C 0.957 175.909 174.900 0.088 0.000 1.166 61 G CA 1.138 46.301 45.100 0.105 0.000 0.971 61 G HN 2.139 nan 8.290 nan 0.000 0.542 62 T N -2.572 112.043 114.554 0.101 0.000 3.092 62 T HA 0.465 4.835 4.350 0.035 0.000 0.258 62 T C 0.403 175.147 174.700 0.072 0.000 1.031 62 T CA 0.831 62.972 62.100 0.068 0.000 0.925 62 T CB 0.198 69.099 68.868 0.054 0.000 1.036 62 T HN 0.887 nan 8.240 nan 0.000 0.544 63 Y N 3.551 123.836 120.300 -0.026 0.000 2.425 63 Y HA 0.480 5.055 4.550 0.041 0.000 0.347 63 Y C -2.780 173.010 175.900 -0.183 0.000 0.976 63 Y CA -2.996 55.050 58.100 -0.090 0.000 1.190 63 Y CB 1.181 39.607 38.460 -0.057 0.000 1.136 63 Y HN 0.060 nan 8.280 nan 0.000 0.517 64 P HA 0.127 nan 4.420 nan 0.000 0.276 64 P C -1.232 175.711 177.300 -0.594 0.000 1.243 64 P CA -0.036 62.794 63.100 -0.450 0.000 0.768 64 P CB 1.103 32.577 31.700 -0.377 0.000 0.856 65 V N 5.762 125.422 119.914 -0.423 0.000 2.357 65 V HA 0.322 4.463 4.120 0.035 0.000 0.284 65 V C 0.399 176.220 176.094 -0.454 0.000 1.018 65 V CA -0.442 61.548 62.300 -0.516 0.000 0.841 65 V CB 1.086 32.597 31.823 -0.520 0.000 0.991 65 V HN 0.415 nan 8.190 nan 0.000 0.437 66 I N 5.136 125.459 120.570 -0.412 0.000 2.291 66 I HA 0.304 4.495 4.170 0.035 0.000 0.290 66 I C 0.152 176.089 176.117 -0.300 0.000 1.050 66 I CA -0.359 60.780 61.300 -0.269 0.000 1.245 66 I CB 0.259 38.149 38.000 -0.183 0.000 1.405 66 I HN 0.568 nan 8.210 nan 0.000 0.478 67 H N 6.162 125.135 119.070 -0.161 0.000 2.864 67 H HA 0.430 5.007 4.556 0.034 0.000 0.281 67 H C -0.017 175.244 175.328 -0.112 0.000 1.093 67 H CA -0.310 55.645 56.048 -0.156 0.000 1.453 67 H CB 0.989 30.628 29.762 -0.206 0.000 1.462 67 H HN 0.647 nan 8.280 nan 0.000 0.480 68 A N 4.018 126.824 122.820 -0.023 0.000 2.318 68 A HA 0.449 4.790 4.320 0.035 0.000 0.324 68 A C -0.170 177.391 177.584 -0.038 0.000 1.170 68 A CA -0.681 51.322 52.037 -0.055 0.000 0.810 68 A CB 1.047 19.976 19.000 -0.119 0.000 1.198 68 A HN 0.474 nan 8.150 nan 0.000 0.484 69 V N 3.256 123.152 119.914 -0.029 0.000 2.293 69 V HA 0.502 4.643 4.120 0.035 0.000 0.275 69 V C 1.016 177.111 176.094 0.001 0.000 1.021 69 V CA -0.135 62.180 62.300 0.025 0.000 0.815 69 V CB 0.884 32.738 31.823 0.051 0.000 1.025 69 V HN 1.106 nan 8.190 nan 0.000 0.448 70 G N 6.223 115.045 108.800 0.037 0.000 2.572 70 G HA2 0.504 4.484 3.960 0.035 0.000 0.261 70 G HA3 0.504 4.484 3.960 0.035 0.000 0.261 70 G C -2.485 172.443 174.900 0.046 0.000 1.197 70 G CA -1.087 44.021 45.100 0.013 0.000 0.870 70 G HN 0.512 nan 8.290 nan 0.000 0.548 71 P HA 0.050 nan 4.420 nan 0.000 0.275 71 P C -0.638 176.445 177.300 -0.363 0.000 1.228 71 P CA -0.600 62.235 63.100 -0.442 0.000 0.786 71 P CB 1.012 32.096 31.700 -1.026 0.000 0.927 72 N N 1.860 120.251 118.700 -0.516 0.000 2.406 72 N HA 0.093 4.854 4.740 0.035 0.000 0.251 72 N C 0.434 175.881 175.510 -0.103 0.000 1.069 72 N CA -0.280 52.445 53.050 -0.542 0.000 0.947 72 N CB -0.558 37.391 38.487 -0.897 0.000 1.111 72 N HN 0.183 nan 8.380 nan 0.000 0.497 73 F N 1.481 121.459 119.950 0.046 0.000 2.451 73 F HA -0.079 4.467 4.527 0.032 0.000 0.299 73 F C 2.266 178.110 175.800 0.073 0.000 1.101 73 F CA 0.560 58.619 58.000 0.098 0.000 1.436 73 F CB 0.107 39.163 39.000 0.094 0.000 1.074 73 F HN 0.483 nan 8.300 nan 0.000 0.553 74 S N -0.066 115.739 115.700 0.174 0.000 2.419 74 S HA -0.162 4.329 4.470 0.035 0.000 0.233 74 S C 1.646 176.261 174.600 0.025 0.000 1.016 74 S CA 1.288 59.543 58.200 0.092 0.000 0.974 74 S CB -0.208 63.026 63.200 0.056 0.000 0.786 74 S HN 0.416 nan 8.310 nan 0.000 0.492 75 N N -0.658 118.024 118.700 -0.030 0.000 2.322 75 N HA 0.183 4.944 4.740 0.035 0.000 0.181 75 N C -0.443 174.899 175.510 -0.281 0.000 1.088 75 N CA 0.303 53.249 53.050 -0.173 0.000 0.885 75 N CB 0.187 38.504 38.487 -0.284 0.000 1.013 75 N HN 0.356 nan 8.380 nan 0.000 0.472 76 Y N 0.779 121.021 120.300 -0.097 0.000 2.457 76 Y HA 0.313 4.887 4.550 0.040 0.000 0.333 76 Y C 1.004 176.903 175.900 -0.002 0.000 1.119 76 Y CA -1.268 56.773 58.100 -0.099 0.000 1.143 76 Y CB 1.114 39.429 38.460 -0.241 0.000 1.230 76 Y HN -0.157 nan 8.280 nan 0.000 0.469 77 S N 0.799 116.606 115.700 0.178 0.000 2.584 77 S HA 0.048 4.539 4.470 0.035 0.000 0.270 77 S C 0.898 175.638 174.600 0.232 0.000 1.346 77 S CA -0.655 57.643 58.200 0.163 0.000 1.018 77 S CB 0.879 64.146 63.200 0.112 0.000 0.899 77 S HN 0.718 nan 8.310 nan 0.000 0.542 78 E N 1.560 121.895 120.200 0.226 0.000 2.070 78 E HA -0.157 4.214 4.350 0.035 0.000 0.197 78 E C 2.493 179.238 176.600 0.242 0.000 1.004 78 E CA 1.901 58.467 56.400 0.275 0.000 0.805 78 E CB -0.875 28.921 29.700 0.161 0.000 0.744 78 E HN 0.893 nan 8.360 nan 0.000 0.451 79 S N 0.768 116.559 115.700 0.152 0.000 2.368 79 S HA -0.176 4.315 4.470 0.035 0.000 0.224 79 S C 2.071 176.726 174.600 0.092 0.000 1.029 79 S CA 1.411 59.680 58.200 0.115 0.000 0.988 79 S CB -0.205 63.043 63.200 0.081 0.000 0.838 79 S HN 0.107 nan 8.310 nan 0.000 0.462 80 E N 1.989 122.244 120.200 0.092 0.000 2.072 80 E HA 0.053 4.423 4.350 0.035 0.000 0.191 80 E C 2.155 178.683 176.600 -0.120 0.000 0.985 80 E CA 1.328 57.760 56.400 0.052 0.000 0.801 80 E CB -1.082 28.723 29.700 0.175 0.000 0.750 80 E HN 0.572 nan 8.360 nan 0.000 0.452 81 G N 0.097 108.810 108.800 -0.145 0.000 2.422 81 G HA2 -0.323 3.657 3.960 0.035 0.000 0.218 81 G HA3 -0.323 3.657 3.960 0.035 0.000 0.218 81 G C 1.451 176.195 174.900 -0.260 0.000 1.146 81 G CA 1.007 45.731 45.100 -0.626 0.000 0.769 81 G HN 0.399 nan 8.290 nan 0.000 0.547 82 D N -0.124 120.373 120.400 0.161 0.000 2.117 82 D HA -0.104 4.556 4.640 0.035 0.000 0.197 82 D C 2.382 178.687 176.300 0.008 0.000 0.987 82 D CA 0.888 55.030 54.000 0.238 0.000 0.829 82 D CB -0.147 40.812 40.800 0.264 0.000 0.961 82 D HN 0.226 nan 8.370 nan 0.000 0.460 83 R N 0.205 120.675 120.500 -0.049 0.000 2.073 83 R HA -0.130 4.231 4.340 0.035 0.000 0.234 83 R C 1.812 178.009 176.300 -0.172 0.000 1.134 83 R CA 1.274 57.314 56.100 -0.100 0.000 0.952 83 R CB -0.111 30.151 30.300 -0.063 0.000 0.850 83 R HN 0.223 nan 8.270 nan 0.000 0.433 84 E N 0.834 120.882 120.200 -0.253 0.000 2.106 84 E HA -0.190 4.181 4.350 0.035 0.000 0.192 84 E C 1.974 178.427 176.600 -0.244 0.000 0.984 84 E CA 0.695 56.916 56.400 -0.299 0.000 0.806 84 E CB -0.316 29.067 29.700 -0.528 0.000 0.750 84 E HN 0.233 nan 8.360 nan 0.000 0.458 85 L N 1.026 122.119 121.223 -0.216 0.000 2.056 85 L HA -0.048 4.313 4.340 0.035 0.000 0.207 85 L C 2.192 178.995 176.870 -0.111 0.000 1.078 85 L CA 2.012 56.799 54.840 -0.089 0.000 0.749 85 L CB -0.811 41.346 42.059 0.163 0.000 0.901 85 L HN 0.030 nan 8.230 nan 0.000 0.433 86 A N -0.579 122.019 122.820 -0.369 0.000 1.930 86 A HA -0.050 4.291 4.320 0.035 0.000 0.217 86 A C 2.439 179.961 177.584 -0.104 0.000 1.175 86 A CA 1.654 53.434 52.037 -0.428 0.000 0.627 86 A CB -1.085 17.543 19.000 -0.621 0.000 0.815 86 A HN 0.562 nan 8.150 nan 0.000 0.443 87 A N -0.052 122.698 122.820 -0.116 0.000 1.902 87 A HA 0.169 4.510 4.320 0.035 0.000 0.217 87 A C 2.504 180.059 177.584 -0.049 0.000 1.181 87 A CA 2.026 54.022 52.037 -0.068 0.000 0.623 87 A CB -1.011 17.938 19.000 -0.084 0.000 0.818 87 A HN 1.029 nan 8.150 nan 0.000 0.443 88 A N -1.262 121.502 122.820 -0.093 0.000 1.883 88 A HA -0.132 4.209 4.320 0.035 0.000 0.217 88 A C 2.106 179.632 177.584 -0.096 0.000 1.186 88 A CA 1.594 53.554 52.037 -0.129 0.000 0.624 88 A CB -0.897 17.970 19.000 -0.222 0.000 0.822 88 A HN 0.627 nan 8.150 nan 0.000 0.444 89 Y N -0.380 119.912 120.300 -0.012 0.000 2.224 89 Y HA -0.184 4.376 4.550 0.017 0.000 0.289 89 Y C 2.751 178.660 175.900 0.015 0.000 1.146 89 Y CA 1.525 59.635 58.100 0.016 0.000 1.182 89 Y CB -0.152 38.336 38.460 0.046 0.000 0.983 89 Y HN 0.215 nan 8.280 nan 0.000 0.524 90 R N 0.094 120.684 120.500 0.151 0.000 2.091 90 R HA -0.169 4.192 4.340 0.035 0.000 0.238 90 R C 1.936 178.269 176.300 0.055 0.000 1.136 90 R CA 1.476 57.628 56.100 0.087 0.000 0.959 90 R CB -0.224 30.105 30.300 0.049 0.000 0.856 90 R HN 0.366 nan 8.270 nan 0.000 0.437 91 E N 0.347 120.565 120.200 0.029 0.000 2.106 91 E HA -0.111 4.260 4.350 0.035 0.000 0.192 91 E C 2.192 178.797 176.600 0.010 0.000 0.984 91 E CA 0.813 57.217 56.400 0.007 0.000 0.806 91 E CB -0.202 29.489 29.700 -0.015 0.000 0.750 91 E HN 0.125 nan 8.360 nan 0.000 0.458 92 V N 1.811 121.740 119.914 0.026 0.000 2.287 92 V HA -0.281 3.859 4.120 0.035 0.000 0.248 92 V C 2.476 178.595 176.094 0.042 0.000 1.053 92 V CA 1.963 64.283 62.300 0.032 0.000 1.027 92 V CB -0.909 30.961 31.823 0.079 0.000 0.646 92 V HN 0.258 nan 8.190 nan 0.000 0.447 93 A N -0.409 122.454 122.820 0.071 0.000 1.933 93 A HA -0.275 4.066 4.320 0.035 0.000 0.218 93 A C 2.343 179.943 177.584 0.025 0.000 1.175 93 A CA 2.212 54.283 52.037 0.057 0.000 0.628 93 A CB -0.493 18.552 19.000 0.075 0.000 0.814 93 A HN 0.550 nan 8.150 nan 0.000 0.444 94 K N -0.525 119.887 120.400 0.020 0.000 2.026 94 K HA -0.180 4.160 4.320 0.035 0.000 0.208 94 K C 1.888 178.482 176.600 -0.009 0.000 1.048 94 K CA 1.548 57.838 56.287 0.005 0.000 0.929 94 K CB -0.119 32.383 32.500 0.003 0.000 0.713 94 K HN 0.388 nan 8.250 nan 0.000 0.439 95 E N 0.456 120.646 120.200 -0.016 0.000 2.051 95 E HA -0.148 4.223 4.350 0.035 0.000 0.192 95 E C 2.155 178.728 176.600 -0.045 0.000 0.991 95 E CA 1.027 57.406 56.400 -0.035 0.000 0.799 95 E CB -0.333 29.338 29.700 -0.048 0.000 0.748 95 E HN 0.142 nan 8.360 nan 0.000 0.449 96 V N 1.541 121.433 119.914 -0.037 0.000 2.332 96 V HA -0.265 3.876 4.120 0.035 0.000 0.248 96 V C 2.378 178.450 176.094 -0.037 0.000 1.055 96 V CA 2.198 64.472 62.300 -0.044 0.000 1.038 96 V CB -0.860 30.948 31.823 -0.025 0.000 0.651 96 V HN 0.302 nan 8.190 nan 0.000 0.450 97 T N -0.483 114.058 114.554 -0.022 0.000 2.674 97 T HA -0.257 4.114 4.350 0.035 0.000 0.265 97 T C 2.042 176.727 174.700 -0.024 0.000 1.039 97 T CA 1.853 63.941 62.100 -0.019 0.000 1.150 97 T CB -0.312 68.552 68.868 -0.008 0.000 0.864 97 T HN 0.378 nan 8.240 nan 0.000 0.427 98 R N 0.538 121.022 120.500 -0.026 0.000 2.105 98 R HA -0.029 4.332 4.340 0.035 0.000 0.239 98 R C 2.278 178.557 176.300 -0.036 0.000 1.135 98 R CA 1.218 57.301 56.100 -0.027 0.000 0.967 98 R CB -0.408 29.876 30.300 -0.027 0.000 0.861 98 R HN 0.380 nan 8.270 nan 0.000 0.442 99 L N -0.863 120.331 121.223 -0.048 0.000 2.313 99 L HA 0.090 4.451 4.340 0.035 0.000 0.214 99 L C 1.431 178.269 176.870 -0.054 0.000 1.119 99 L CA 0.785 55.589 54.840 -0.061 0.000 0.809 99 L CB -0.031 41.973 42.059 -0.091 0.000 0.933 99 L HN 0.601 nan 8.230 nan 0.000 0.449 100 G N 0.453 109.226 108.800 -0.045 0.000 2.143 100 G HA2 -0.261 3.720 3.960 0.035 0.000 0.248 100 G HA3 -0.261 3.720 3.960 0.035 0.000 0.248 100 G C 0.410 175.286 174.900 -0.041 0.000 0.991 100 G CA 0.225 45.303 45.100 -0.036 0.000 0.689 100 G HN 0.267 nan 8.290 nan 0.000 0.522 101 V N -2.082 117.799 119.914 -0.055 0.000 2.963 101 V HA 0.413 4.554 4.120 0.035 0.000 0.306 101 V C 1.320 177.388 176.094 -0.042 0.000 1.077 101 V CA 0.257 62.522 62.300 -0.058 0.000 1.124 101 V CB 1.025 32.794 31.823 -0.090 0.000 0.987 101 V HN 0.152 nan 8.190 nan 0.000 0.487 102 N N 1.611 120.292 118.700 -0.032 0.000 2.424 102 N HA 0.051 4.812 4.740 0.035 0.000 0.178 102 N C 0.494 175.989 175.510 -0.025 0.000 1.060 102 N CA 0.980 54.016 53.050 -0.024 0.000 0.901 102 N CB 0.268 38.747 38.487 -0.012 0.000 0.979 102 N HN 1.016 nan 8.380 nan 0.000 0.451 103 S N -1.311 114.376 115.700 -0.023 0.000 2.565 103 S HA 0.580 5.071 4.470 0.035 0.000 0.269 103 S C -1.123 173.470 174.600 -0.012 0.000 1.153 103 S CA -0.851 57.343 58.200 -0.010 0.000 0.835 103 S CB 2.525 65.738 63.200 0.022 0.000 1.122 103 S HN -0.140 nan 8.310 nan 0.000 0.462 104 V N 0.269 120.191 119.914 0.013 0.000 2.851 104 V HA 0.841 4.982 4.120 0.035 0.000 0.307 104 V C -0.756 175.400 176.094 0.103 0.000 1.129 104 V CA -0.208 62.103 62.300 0.017 0.000 0.932 104 V CB 1.694 33.513 31.823 -0.007 0.000 1.024 104 V HN 1.745 nan 8.190 nan 0.000 0.426 105 A N 7.061 129.952 122.820 0.119 0.000 2.274 105 A HA 0.855 5.196 4.320 0.035 0.000 0.309 105 A C -0.690 176.999 177.584 0.176 0.000 1.226 105 A CA -0.401 51.780 52.037 0.240 0.000 0.853 105 A CB 0.599 19.655 19.000 0.094 0.000 1.146 105 A HN 1.214 nan 8.150 nan 0.000 0.518 106 I N 4.696 125.437 120.570 0.285 0.000 2.619 106 I HA 0.573 4.764 4.170 0.035 0.000 0.292 106 I C -2.579 173.699 176.117 0.269 0.000 1.100 106 I CA -2.494 58.939 61.300 0.222 0.000 1.043 106 I CB 3.227 41.358 38.000 0.218 0.000 1.239 106 I HN 0.499 nan 8.210 nan 0.000 0.420 107 P HA 0.309 nan 4.420 nan 0.000 0.284 107 P C -1.271 176.172 177.300 0.238 0.000 1.287 107 P CA -0.635 62.597 63.100 0.219 0.000 0.824 107 P CB 1.295 33.090 31.700 0.159 0.000 1.180 108 L N 1.293 122.662 121.223 0.245 0.000 2.295 108 L HA 0.259 4.620 4.340 0.035 0.000 0.288 108 L C 0.668 177.695 176.870 0.262 0.000 1.079 108 L CA -0.585 54.430 54.840 0.291 0.000 0.830 108 L CB -0.415 41.804 42.059 0.267 0.000 1.200 108 L HN 0.210 nan 8.230 nan 0.000 0.438 109 L N 3.497 124.858 121.223 0.230 0.000 2.485 109 L HA 0.014 4.375 4.340 0.035 0.000 0.275 109 L C 1.293 178.286 176.870 0.205 0.000 1.207 109 L CA 0.123 55.013 54.840 0.083 0.000 0.855 109 L CB 0.509 42.437 42.059 -0.219 0.000 1.114 109 L HN 0.801 nan 8.230 nan 0.000 0.485 110 S N -0.607 115.227 115.700 0.223 0.000 3.476 110 S HA -0.187 4.304 4.470 0.035 0.000 0.309 110 S C 0.954 175.759 174.600 0.341 0.000 1.222 110 S CA 1.199 59.619 58.200 0.367 0.000 0.922 110 S CB -1.377 62.127 63.200 0.506 0.000 1.023 110 S HN 1.009 nan 8.310 nan 0.000 0.591 111 T N -2.757 111.963 114.554 0.276 0.000 3.054 111 T HA 0.521 4.892 4.350 0.035 0.000 0.255 111 T C 1.148 175.964 174.700 0.193 0.000 1.035 111 T CA 0.646 62.930 62.100 0.306 0.000 0.941 111 T CB 0.740 69.902 68.868 0.491 0.000 1.026 111 T HN 0.565 nan 8.240 nan 0.000 0.533 112 G N 1.577 110.457 108.800 0.133 0.000 3.110 112 G HA2 0.333 4.314 3.960 0.035 0.000 0.207 112 G HA3 0.333 4.314 3.960 0.035 0.000 0.207 112 G C 1.229 176.184 174.900 0.092 0.000 1.841 112 G CA 0.266 45.395 45.100 0.049 0.000 0.751 112 G HN 0.495 nan 8.290 nan 0.000 0.771 113 V N -1.088 118.864 119.914 0.064 0.000 2.913 113 V HA 0.012 4.153 4.120 0.035 0.000 0.260 113 V C 1.660 177.952 176.094 0.329 0.000 1.098 113 V CA 1.374 63.749 62.300 0.125 0.000 1.121 113 V CB -0.796 31.067 31.823 0.065 0.000 0.714 113 V HN 0.407 nan 8.190 nan 0.000 0.487 114 Y N 1.576 121.948 120.300 0.120 0.000 2.461 114 Y HA 0.317 4.886 4.550 0.032 0.000 0.277 114 Y C 2.625 178.683 175.900 0.264 0.000 1.182 114 Y CA -0.087 58.113 58.100 0.167 0.000 1.276 114 Y CB -0.619 37.930 38.460 0.148 0.000 1.087 114 Y HN 0.600 nan 8.280 nan 0.000 0.519 115 S N -1.450 114.460 115.700 0.350 0.000 2.481 115 S HA 0.044 4.535 4.470 0.035 0.000 0.231 115 S C 1.983 176.710 174.600 0.212 0.000 0.996 115 S CA 0.647 59.005 58.200 0.264 0.000 0.942 115 S CB -0.583 62.723 63.200 0.176 0.000 0.768 115 S HN 0.540 nan 8.310 nan 0.000 0.520 116 G N 0.938 109.877 108.800 0.232 0.000 2.203 116 G HA2 0.043 4.024 3.960 0.035 0.000 0.263 116 G HA3 0.043 4.024 3.960 0.035 0.000 0.263 116 G C 1.097 176.063 174.900 0.109 0.000 1.012 116 G CA 0.500 45.706 45.100 0.177 0.000 0.749 116 G HN 1.852 nan 8.290 nan 0.000 0.512 117 G N -1.381 107.478 108.800 0.099 0.000 2.179 117 G HA2 -0.276 3.705 3.960 0.035 0.000 0.260 117 G HA3 -0.276 3.705 3.960 0.035 0.000 0.260 117 G C 0.329 175.264 174.900 0.059 0.000 0.977 117 G CA 1.460 46.603 45.100 0.070 0.000 0.641 117 G HN 1.165 nan 8.290 nan 0.000 0.533 118 K N 0.568 120.997 120.400 0.049 0.000 2.118 118 K HA 0.435 4.776 4.320 0.035 0.000 0.254 118 K C -0.763 175.881 176.600 0.073 0.000 0.961 118 K CA -0.718 55.585 56.287 0.027 0.000 0.876 118 K CB 0.779 33.253 32.500 -0.044 0.000 1.077 118 K HN 0.028 nan 8.250 nan 0.000 0.440 119 D N 2.720 123.174 120.400 0.090 0.000 2.338 119 D HA 0.049 4.709 4.640 0.035 0.000 0.255 119 D C -0.316 176.002 176.300 0.031 0.000 1.237 119 D CA 0.293 54.392 54.000 0.164 0.000 0.883 119 D CB 0.513 41.404 40.800 0.152 0.000 1.087 119 D HN 0.459 nan 8.370 nan 0.000 0.485 120 R N 3.701 124.237 120.500 0.061 0.000 2.613 120 R HA 0.165 4.526 4.340 0.035 0.000 0.361 120 R C 1.631 177.853 176.300 -0.131 0.000 1.072 120 R CA -0.335 55.728 56.100 -0.061 0.000 1.089 120 R CB 0.400 30.657 30.300 -0.071 0.000 1.343 120 R HN 0.437 nan 8.270 nan 0.000 0.571 121 L N 0.402 121.395 121.223 -0.383 0.000 1.971 121 L HA -0.243 4.118 4.340 0.035 0.000 0.215 121 L C 1.629 178.262 176.870 -0.395 0.000 1.072 121 L CA 1.900 56.332 54.840 -0.679 0.000 0.758 121 L CB -0.201 41.059 42.059 -1.332 0.000 0.889 121 L HN 0.168 nan 8.230 nan 0.000 0.433 122 T N -0.941 113.412 114.554 -0.336 0.000 2.746 122 T HA -0.273 4.098 4.350 0.035 0.000 0.267 122 T C 1.691 176.247 174.700 -0.239 0.000 1.039 122 T CA 1.649 63.592 62.100 -0.261 0.000 1.142 122 T CB -0.207 68.537 68.868 -0.206 0.000 0.866 122 T HN 0.467 nan 8.240 nan 0.000 0.444 123 Q N 0.567 120.246 119.800 -0.202 0.000 2.061 123 Q HA -0.156 4.205 4.340 0.035 0.000 0.204 123 Q C 2.505 178.407 176.000 -0.164 0.000 0.984 123 Q CA 1.957 57.643 55.803 -0.194 0.000 0.846 123 Q CB -0.331 28.340 28.738 -0.110 0.000 0.902 123 Q HN 0.438 nan 8.270 nan 0.000 0.421 124 S N -0.308 115.369 115.700 -0.037 0.000 2.371 124 S HA -0.111 4.380 4.470 0.035 0.000 0.224 124 S C 1.860 176.377 174.600 -0.139 0.000 1.029 124 S CA 0.902 59.178 58.200 0.127 0.000 0.978 124 S CB -0.327 63.007 63.200 0.223 0.000 0.833 124 S HN 0.450 nan 8.310 nan 0.000 0.466 125 L N 2.793 123.843 121.223 -0.288 0.000 2.042 125 L HA -0.053 4.308 4.340 0.035 0.000 0.210 125 L C 1.860 178.295 176.870 -0.726 0.000 1.076 125 L CA 1.900 56.398 54.840 -0.569 0.000 0.749 125 L CB -1.081 40.644 42.059 -0.558 0.000 0.893 125 L HN 0.253 nan 8.230 nan 0.000 0.432 126 N N -1.166 117.264 118.700 -0.450 0.000 2.188 126 N HA -0.171 4.589 4.740 0.035 0.000 0.184 126 N C 1.836 177.198 175.510 -0.246 0.000 1.018 126 N CA 1.238 54.121 53.050 -0.277 0.000 0.858 126 N CB -0.411 37.933 38.487 -0.238 0.000 0.989 126 N HN 0.492 nan 8.380 nan 0.000 0.426 127 H N 0.780 119.718 119.070 -0.220 0.000 2.387 127 H HA -0.019 4.556 4.556 0.032 0.000 0.299 127 H C 2.213 177.231 175.328 -0.516 0.000 1.090 127 H CA 0.473 56.396 56.048 -0.209 0.000 1.332 127 H CB -0.502 29.268 29.762 0.014 0.000 1.386 127 H HN 0.191 nan 8.280 nan 0.000 0.516 128 L N -0.159 120.509 121.223 -0.926 0.000 2.017 128 L HA -0.203 4.158 4.340 0.035 0.000 0.208 128 L C 2.113 178.820 176.870 -0.271 0.000 1.073 128 L CA 1.257 55.499 54.840 -0.997 0.000 0.745 128 L CB -0.313 41.172 42.059 -0.958 0.000 0.894 128 L HN -0.016 nan 8.230 nan 0.000 0.432 129 F N 0.279 120.069 119.950 -0.266 0.000 2.095 129 F HA -0.224 4.316 4.527 0.022 0.000 0.298 129 F C 2.671 178.433 175.800 -0.062 0.000 1.104 129 F CA 1.740 59.617 58.000 -0.204 0.000 1.232 129 F CB -1.576 37.247 39.000 -0.296 0.000 0.987 129 F HN 0.080 nan 8.300 nan 0.000 0.475 130 T N 0.249 114.889 114.554 0.144 0.000 2.624 130 T HA -0.147 4.224 4.350 0.035 0.000 0.268 130 T C 1.294 176.061 174.700 0.113 0.000 1.041 130 T CA 1.214 63.382 62.100 0.114 0.000 1.159 130 T CB -0.810 68.132 68.868 0.122 0.000 0.863 130 T HN 0.255 nan 8.240 nan 0.000 0.434 134 S N 0.226 115.969 115.700 0.071 0.000 2.575 134 S HA 0.156 4.647 4.470 0.035 0.000 0.215 134 S C 0.983 175.599 174.600 0.026 0.000 0.966 134 S CA 0.227 58.452 58.200 0.041 0.000 0.911 134 S CB -0.199 63.024 63.200 0.039 0.000 0.780 134 S HN 0.249 nan 8.310 nan 0.000 0.514 135 T N -1.210 113.358 114.554 0.024 0.000 2.944 135 T HA 0.458 4.829 4.350 0.035 0.000 0.284 135 T C -0.049 174.638 174.700 -0.021 0.000 1.010 135 T CA -0.661 61.440 62.100 0.001 0.000 1.025 135 T CB 1.259 70.127 68.868 0.001 0.000 1.079 135 T HN -0.097 nan 8.240 nan 0.000 0.516 136 D N 0.477 120.860 120.400 -0.028 0.000 2.349 136 D HA 0.252 4.913 4.640 0.035 0.000 0.215 136 D C 0.929 177.196 176.300 -0.056 0.000 1.016 136 D CA 0.149 54.127 54.000 -0.037 0.000 0.870 136 D CB -0.030 40.754 40.800 -0.027 0.000 0.917 136 D HN 0.804 nan 8.370 nan 0.000 0.524 137 A N 0.951 123.731 122.820 -0.065 0.000 2.388 137 A HA 0.152 4.493 4.320 0.035 0.000 0.257 137 A C 0.088 177.599 177.584 -0.121 0.000 1.095 137 A CA -0.423 51.570 52.037 -0.073 0.000 0.791 137 A CB 0.538 19.503 19.000 -0.057 0.000 1.029 137 A HN -0.145 nan 8.150 nan 0.000 0.489 138 D N 1.046 121.390 120.400 -0.094 0.000 2.458 138 D HA 0.318 4.979 4.640 0.035 0.000 0.243 138 D C -0.342 175.895 176.300 -0.104 0.000 1.146 138 D CA 0.623 54.557 54.000 -0.109 0.000 0.877 138 D CB 1.053 41.824 40.800 -0.047 0.000 1.176 138 D HN 0.134 nan 8.370 nan 0.000 0.461 139 V N 3.081 122.893 119.914 -0.170 0.000 2.448 139 V HA 0.323 4.464 4.120 0.035 0.000 0.295 139 V C 0.096 176.219 176.094 0.049 0.000 1.025 139 V CA -0.772 61.487 62.300 -0.067 0.000 0.859 139 V CB 2.089 33.828 31.823 -0.140 0.000 0.988 139 V HN 0.223 nan 8.190 nan 0.000 0.431 140 V N 6.442 126.426 119.914 0.117 0.000 2.407 140 V HA 0.504 4.645 4.120 0.035 0.000 0.291 140 V C -0.212 175.960 176.094 0.129 0.000 1.018 140 V CA -0.420 61.933 62.300 0.089 0.000 0.842 140 V CB 1.671 33.550 31.823 0.094 0.000 0.996 140 V HN 0.684 nan 8.190 nan 0.000 0.426 141 I N 5.044 125.638 120.570 0.039 0.000 2.365 141 I HA 0.422 4.612 4.170 0.035 0.000 0.291 141 I C -0.822 175.255 176.117 -0.067 0.000 1.004 141 I CA -0.350 61.006 61.300 0.094 0.000 1.311 141 I CB 0.974 39.024 38.000 0.083 0.000 1.401 141 I HN 0.483 nan 8.210 nan 0.000 0.491 142 Y N 5.151 125.521 120.300 0.116 0.000 2.377 142 Y HA 0.561 5.129 4.550 0.031 0.000 0.339 142 Y C 0.266 176.236 175.900 0.117 0.000 1.011 142 Y CA -0.519 57.647 58.100 0.110 0.000 1.093 142 Y CB 1.760 40.285 38.460 0.109 0.000 1.201 142 Y HN 0.719 nan 8.280 nan 0.000 0.455 143 C N 1.440 120.867 119.300 0.211 0.000 3.285 143 C HA 0.670 5.151 4.460 0.035 0.000 0.320 143 C C 0.355 175.421 174.990 0.127 0.000 1.411 143 C CA -0.873 58.253 59.018 0.180 0.000 1.429 143 C CB 2.391 30.258 27.740 0.211 0.000 1.812 143 C HN 0.845 nan 8.230 nan 0.000 0.454 144 R N 0.056 120.594 120.500 0.063 0.000 2.369 144 R HA 0.309 4.670 4.340 0.035 0.000 0.210 144 R C -0.468 175.825 176.300 -0.011 0.000 0.881 144 R CA 0.265 56.376 56.100 0.019 0.000 1.031 144 R CB -0.521 29.767 30.300 -0.020 0.000 1.184 144 R HN 0.949 nan 8.270 nan 0.000 0.581 145 D N 0.394 120.775 120.400 -0.032 0.000 2.198 145 D HA 0.163 4.824 4.640 0.035 0.000 0.245 145 D C 0.656 176.999 176.300 0.072 0.000 1.079 145 D CA -0.199 53.773 54.000 -0.047 0.000 0.854 145 D CB 1.433 42.078 40.800 -0.258 0.000 1.148 145 D HN -0.243 nan 8.370 nan 0.000 0.456 146 K N 1.714 122.148 120.400 0.057 0.000 2.032 146 K HA -0.150 4.191 4.320 0.035 0.000 0.209 146 K C 1.441 178.111 176.600 0.115 0.000 1.048 146 K CA 1.069 57.401 56.287 0.075 0.000 0.927 146 K CB 0.112 32.642 32.500 0.049 0.000 0.712 146 K HN 0.491 nan 8.250 nan 0.000 0.441 147 E N -0.165 120.126 120.200 0.151 0.000 2.106 147 E HA -0.163 4.207 4.350 0.035 0.000 0.192 147 E C 1.834 178.594 176.600 0.266 0.000 0.984 147 E CA 0.951 57.464 56.400 0.189 0.000 0.806 147 E CB -0.179 29.642 29.700 0.202 0.000 0.750 147 E HN 0.382 nan 8.360 nan 0.000 0.458 148 W N 1.947 123.249 121.300 0.004 0.000 2.358 148 W HA -0.111 4.569 4.660 0.034 0.000 0.303 148 W C 2.313 178.831 176.519 -0.000 0.000 1.208 148 W CA 1.077 58.422 57.345 0.001 0.000 1.274 148 W CB -0.762 28.702 29.460 0.007 0.000 1.138 148 W HN 0.244 nan 8.180 nan 0.000 0.515 149 E N 0.615 120.949 120.200 0.224 0.000 2.058 149 E HA -0.262 4.109 4.350 0.035 0.000 0.194 149 E C 1.978 178.619 176.600 0.069 0.000 0.997 149 E CA 1.773 58.243 56.400 0.117 0.000 0.801 149 E CB -0.170 29.583 29.700 0.088 0.000 0.746 149 E HN 0.210 nan 8.360 nan 0.000 0.450 150 K N 0.259 120.699 120.400 0.067 0.000 2.057 150 K HA -0.149 4.192 4.320 0.035 0.000 0.207 150 K C 2.308 178.913 176.600 0.009 0.000 1.049 150 K CA 1.565 57.874 56.287 0.036 0.000 0.931 150 K CB -0.024 32.498 32.500 0.037 0.000 0.714 150 K HN 0.045 nan 8.250 nan 0.000 0.440 151 K N 0.595 120.989 120.400 -0.011 0.000 2.097 151 K HA -0.064 4.277 4.320 0.035 0.000 0.205 151 K C 2.083 178.639 176.600 -0.074 0.000 1.050 151 K CA 1.106 57.351 56.287 -0.070 0.000 0.938 151 K CB -0.077 32.329 32.500 -0.156 0.000 0.718 151 K HN 0.090 nan 8.250 nan 0.000 0.442 152 I N 0.366 120.899 120.570 -0.061 0.000 2.179 152 I HA -0.292 3.899 4.170 0.035 0.000 0.242 152 I C 2.584 178.708 176.117 0.011 0.000 1.088 152 I CA 0.986 62.260 61.300 -0.044 0.000 1.357 152 I CB -0.358 37.627 38.000 -0.025 0.000 1.051 152 I HN 0.131 nan 8.210 nan 0.000 0.409 153 S N 0.513 116.224 115.700 0.018 0.000 2.370 153 S HA -0.238 4.253 4.470 0.035 0.000 0.226 153 S C 1.926 176.538 174.600 0.019 0.000 1.033 153 S CA 1.786 60.002 58.200 0.027 0.000 1.011 153 S CB -0.248 62.965 63.200 0.022 0.000 0.852 153 S HN 0.445 nan 8.310 nan 0.000 0.457 154 E N 0.670 120.872 120.200 0.004 0.000 2.077 154 E HA -0.070 4.301 4.350 0.035 0.000 0.193 154 E C 2.397 178.994 176.600 -0.005 0.000 0.989 154 E CA 1.039 57.436 56.400 -0.006 0.000 0.800 154 E CB -0.312 29.378 29.700 -0.016 0.000 0.746 154 E HN 0.626 nan 8.360 nan 0.000 0.452 155 A N 1.140 123.965 122.820 0.009 0.000 1.930 155 A HA -0.160 4.181 4.320 0.035 0.000 0.217 155 A C 2.173 179.781 177.584 0.041 0.000 1.175 155 A CA 0.982 53.044 52.037 0.042 0.000 0.627 155 A CB -0.534 18.520 19.000 0.090 0.000 0.815 155 A HN 0.131 nan 8.150 nan 0.000 0.443 156 I N -0.442 120.178 120.570 0.083 0.000 2.179 156 I HA -0.203 3.987 4.170 0.035 0.000 0.242 156 I C 1.307 177.394 176.117 -0.050 0.000 1.088 156 I CA 0.635 61.948 61.300 0.022 0.000 1.357 156 I CB -0.416 37.649 38.000 0.108 0.000 1.051 156 I HN 0.354 nan 8.210 nan 0.000 0.409 160 T N 0.000 114.501 114.554 -0.088 0.000 3.816 160 T HA 0.000 4.371 4.350 0.035 0.000 0.228 160 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 160 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 160 T HN 0.000 nan 8.240 nan 0.000 0.658