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 1nqu_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 Q N 4.270 124.072 119.800 0.004 0.000 2.296 2 Q HA 0.560 4.900 4.340 -0.000 0.000 0.262 2 Q C -1.129 174.871 176.000 0.000 0.000 0.981 2 Q CA 0.231 56.020 55.803 -0.023 0.000 0.905 2 Q CB 1.174 29.930 28.738 0.030 0.000 1.186 2 Q HN 0.546 nan 8.270 nan 0.000 0.399 3 I N 2.961 123.482 120.570 -0.083 0.000 2.466 3 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 3 I C -1.208 174.853 176.117 -0.093 0.000 1.026 3 I CA -0.853 60.439 61.300 -0.014 0.000 1.078 3 I CB 1.151 39.144 38.000 -0.012 0.000 1.249 3 I HN 0.528 nan 8.210 nan 0.000 0.429 4 Y N 4.812 125.112 120.300 -0.000 0.000 2.364 4 Y HA 0.505 5.055 4.550 -0.000 0.000 0.340 4 Y C 0.063 175.972 175.900 0.016 0.000 0.975 4 Y CA -0.567 57.534 58.100 0.001 0.000 1.089 4 Y CB 1.755 40.208 38.460 -0.012 0.000 1.192 4 Y HN 0.549 nan 8.280 nan 0.000 0.454 5 E N 0.860 121.157 120.200 0.163 0.000 2.430 5 E HA 0.742 5.092 4.350 -0.000 0.000 0.279 5 E C -1.226 175.440 176.600 0.110 0.000 1.003 5 E CA -1.481 54.992 56.400 0.122 0.000 0.801 5 E CB 1.868 31.616 29.700 0.079 0.000 1.313 5 E HN 0.703 nan 8.360 nan 0.000 0.459 6 G N 1.304 110.162 108.800 0.097 0.000 2.372 6 G HA2 0.421 4.381 3.960 -0.000 0.000 0.323 6 G HA3 0.421 4.381 3.960 -0.000 0.000 0.323 6 G C -0.596 174.340 174.900 0.061 0.000 1.152 6 G CA -0.704 44.447 45.100 0.085 0.000 0.906 6 G HN 0.340 nan 8.290 nan 0.000 0.460 7 K N 1.013 121.447 120.400 0.056 0.000 2.140 7 K HA 0.325 4.645 4.320 -0.000 0.000 0.237 7 K C 0.612 177.238 176.600 0.043 0.000 1.045 7 K CA -0.480 55.837 56.287 0.050 0.000 0.896 7 K CB 1.052 33.582 32.500 0.051 0.000 1.122 7 K HN 0.281 nan 8.250 nan 0.000 0.503 8 L N 0.896 122.151 121.223 0.053 0.000 2.857 8 L HA 0.094 4.434 4.340 -0.000 0.000 0.249 8 L C 0.176 177.108 176.870 0.103 0.000 1.172 8 L CA -0.264 54.593 54.840 0.029 0.000 0.980 8 L CB 0.405 42.490 42.059 0.043 0.000 1.299 8 L HN 0.700 nan 8.230 nan 0.000 0.535 9 T N -2.167 112.452 114.554 0.107 0.000 2.856 9 T HA 0.526 4.876 4.350 -0.000 0.000 0.292 9 T C 0.673 175.436 174.700 0.105 0.000 0.980 9 T CA -0.294 61.879 62.100 0.122 0.000 1.091 9 T CB 2.505 71.425 68.868 0.086 0.000 0.936 9 T HN 0.130 nan 8.240 nan 0.000 0.503 10 A N 1.667 124.563 122.820 0.128 0.000 2.535 10 A HA 0.320 4.640 4.320 -0.000 0.000 0.273 10 A C 0.623 178.279 177.584 0.122 0.000 1.267 10 A CA -0.524 51.605 52.037 0.152 0.000 0.940 10 A CB -0.394 18.727 19.000 0.202 0.000 1.101 10 A HN 0.924 nan 8.150 nan 0.000 0.521 11 E N 0.143 120.393 120.200 0.082 0.000 2.558 11 E HA 0.254 4.604 4.350 -0.000 0.000 0.255 11 E C 1.338 177.958 176.600 0.035 0.000 0.968 11 E CA 0.949 57.382 56.400 0.055 0.000 0.939 11 E CB 0.036 29.761 29.700 0.042 0.000 0.921 11 E HN 0.803 nan 8.360 nan 0.000 0.477 12 G N 3.789 112.603 108.800 0.022 0.000 2.184 12 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 12 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 12 G C 0.244 175.112 174.900 -0.053 0.000 0.975 12 G CA 0.369 45.464 45.100 -0.008 0.000 0.642 12 G HN 0.479 nan 8.290 nan 0.000 0.536 13 L N 0.014 121.198 121.223 -0.065 0.000 2.395 13 L HA 0.645 4.985 4.340 -0.000 0.000 0.269 13 L C 0.886 177.525 176.870 -0.386 0.000 1.133 13 L CA -0.623 54.062 54.840 -0.259 0.000 0.812 13 L CB 1.013 42.909 42.059 -0.272 0.000 1.125 13 L HN 0.134 nan 8.230 nan 0.000 0.452 14 R N 2.389 122.531 120.500 -0.596 0.000 2.480 14 R HA 0.591 4.931 4.340 -0.000 0.000 0.306 14 R C -1.531 174.387 176.300 -0.637 0.000 0.958 14 R CA -0.392 55.457 56.100 -0.418 0.000 0.861 14 R CB 1.652 31.826 30.300 -0.210 0.000 1.171 14 R HN 0.277 nan 8.270 nan 0.000 0.445 15 F N 0.187 120.118 119.950 -0.032 0.000 2.532 15 F HA 0.578 5.105 4.527 -0.000 0.000 0.321 15 F C 0.901 176.681 175.800 -0.032 0.000 1.089 15 F CA -0.931 57.044 58.000 -0.040 0.000 0.926 15 F CB 2.308 41.278 39.000 -0.051 0.000 1.168 15 F HN 0.539 nan 8.300 nan 0.000 0.459 16 G N 2.706 111.592 108.800 0.144 0.000 2.356 16 G HA2 0.706 4.666 3.960 -0.000 0.000 0.322 16 G HA3 0.706 4.666 3.960 -0.000 0.000 0.322 16 G C -1.150 173.796 174.900 0.076 0.000 1.125 16 G CA -0.550 44.598 45.100 0.080 0.000 0.885 16 G HN 0.578 nan 8.290 nan 0.000 0.467 17 I N 1.758 122.357 120.570 0.048 0.000 2.436 17 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 17 I C -0.616 175.512 176.117 0.019 0.000 1.010 17 I CA -0.973 60.342 61.300 0.024 0.000 1.098 17 I CB 2.449 40.457 38.000 0.012 0.000 1.266 17 I HN 0.057 nan 8.210 nan 0.000 0.434 18 V N 5.519 125.441 119.914 0.012 0.000 2.357 18 V HA 0.707 4.827 4.120 -0.000 0.000 0.284 18 V C 0.094 176.195 176.094 0.012 0.000 1.018 18 V CA -0.435 61.872 62.300 0.012 0.000 0.841 18 V CB 1.376 33.204 31.823 0.008 0.000 0.991 18 V HN 0.816 nan 8.190 nan 0.000 0.437 19 A N 3.899 126.732 122.820 0.022 0.000 2.343 19 A HA 0.813 5.133 4.320 -0.000 0.000 0.308 19 A C 0.141 177.754 177.584 0.049 0.000 1.092 19 A CA -0.508 51.547 52.037 0.029 0.000 0.751 19 A CB 1.410 20.428 19.000 0.031 0.000 1.203 19 A HN 0.892 nan 8.150 nan 0.000 0.452 20 S N 2.003 117.741 115.700 0.063 0.000 2.632 20 S HA 0.442 4.912 4.470 -0.000 0.000 0.267 20 S C 0.728 175.405 174.600 0.128 0.000 1.276 20 S CA -0.641 57.618 58.200 0.098 0.000 0.998 20 S CB 1.191 64.458 63.200 0.111 0.000 0.953 20 S HN 0.708 nan 8.310 nan 0.000 0.547 21 R N -0.852 119.739 120.500 0.152 0.000 2.206 21 R HA 0.246 4.586 4.340 -0.000 0.000 0.198 21 R C 0.017 176.445 176.300 0.214 0.000 0.986 21 R CA -0.125 56.066 56.100 0.152 0.000 1.029 21 R CB -0.055 30.297 30.300 0.086 0.000 0.966 21 R HN 0.638 nan 8.270 nan 0.000 0.487 22 F N 3.124 123.134 119.950 0.100 0.000 2.607 22 F HA -0.098 4.429 4.527 -0.000 0.000 0.374 22 F C 0.467 176.326 175.800 0.098 0.000 1.104 22 F CA 0.507 58.569 58.000 0.103 0.000 1.296 22 F CB 0.390 39.448 39.000 0.096 0.000 1.085 22 F HN 0.177 nan 8.300 nan 0.000 0.584 23 N N 2.875 121.655 118.700 0.134 0.000 2.754 23 N HA -0.325 4.415 4.740 -0.000 0.000 0.248 23 N C 0.806 176.342 175.510 0.043 0.000 1.093 23 N CA 1.295 54.411 53.050 0.111 0.000 0.699 23 N CB -1.733 36.896 38.487 0.236 0.000 1.016 23 N HN 0.919 nan 8.380 nan 0.000 0.552 24 H N -1.642 117.442 119.070 0.024 0.000 2.457 24 H HA 0.125 4.681 4.556 -0.000 0.000 0.297 24 H C 1.848 177.186 175.328 0.016 0.000 1.092 24 H CA 1.893 57.955 56.048 0.023 0.000 1.309 24 H CB -0.166 29.600 29.762 0.007 0.000 1.382 24 H HN 0.338 nan 8.280 nan 0.000 0.535 25 A N 0.956 123.315 122.820 -0.768 0.000 2.070 25 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 25 A C 2.300 179.784 177.584 -0.167 0.000 1.159 25 A CA 1.481 53.234 52.037 -0.473 0.000 0.656 25 A CB -0.554 18.197 19.000 -0.415 0.000 0.800 25 A HN 0.510 nan 8.150 nan 0.000 0.453 26 L N -1.528 119.631 121.223 -0.106 0.000 2.200 26 L HA -0.007 4.333 4.340 -0.000 0.000 0.200 26 L C 2.384 179.256 176.870 0.003 0.000 1.072 26 L CA 0.376 55.197 54.840 -0.033 0.000 0.787 26 L CB -0.535 41.517 42.059 -0.013 0.000 0.957 26 L HN 0.153 nan 8.230 nan 0.000 0.459 27 V N 0.347 120.278 119.914 0.027 0.000 2.324 27 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 27 V C 2.054 178.179 176.094 0.051 0.000 1.060 27 V CA 1.998 64.328 62.300 0.049 0.000 1.042 27 V CB -0.575 31.299 31.823 0.085 0.000 0.650 27 V HN 0.433 nan 8.190 nan 0.000 0.450 28 D N -0.279 120.160 120.400 0.065 0.000 2.182 28 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 28 D C 2.382 178.710 176.300 0.048 0.000 0.986 28 D CA 0.847 54.890 54.000 0.071 0.000 0.847 28 D CB -0.260 40.603 40.800 0.105 0.000 0.942 28 D HN 0.352 nan 8.370 nan 0.000 0.467 29 R N 0.334 120.854 120.500 0.032 0.000 2.092 29 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 29 R C 2.577 178.903 176.300 0.043 0.000 1.119 29 R CA 0.272 56.391 56.100 0.031 0.000 0.970 29 R CB -0.930 29.380 30.300 0.016 0.000 0.864 29 R HN 0.315 nan 8.270 nan 0.000 0.440 30 L N 0.484 121.729 121.223 0.037 0.000 2.046 30 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 30 L C 2.513 179.408 176.870 0.041 0.000 1.077 30 L CA 1.056 55.920 54.840 0.040 0.000 0.747 30 L CB -0.711 41.359 42.059 0.018 0.000 0.896 30 L HN -0.081 nan 8.230 nan 0.000 0.432 31 V N -0.013 119.922 119.914 0.035 0.000 2.343 31 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 31 V C 2.383 178.499 176.094 0.037 0.000 1.051 31 V CA 1.806 64.123 62.300 0.029 0.000 1.036 31 V CB -0.511 31.332 31.823 0.032 0.000 0.654 31 V HN 0.450 nan 8.190 nan 0.000 0.451 32 E N 0.350 120.580 120.200 0.050 0.000 2.085 32 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 32 E C 2.324 178.982 176.600 0.097 0.000 0.994 32 E CA 1.355 57.792 56.400 0.062 0.000 0.801 32 E CB -0.531 29.204 29.700 0.058 0.000 0.743 32 E HN 0.651 nan 8.360 nan 0.000 0.453 33 G N 0.945 109.822 108.800 0.129 0.000 2.402 33 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 33 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 33 G C 1.675 176.686 174.900 0.185 0.000 1.162 33 G CA 0.810 46.070 45.100 0.266 0.000 0.777 33 G HN 0.352 nan 8.290 nan 0.000 0.539 34 A N 0.763 123.606 122.820 0.039 0.000 1.877 34 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 34 A C 2.406 179.901 177.584 -0.147 0.000 1.186 34 A CA 1.299 53.274 52.037 -0.103 0.000 0.620 34 A CB -0.358 18.588 19.000 -0.089 0.000 0.822 34 A HN 0.371 nan 8.150 nan 0.000 0.443 35 I N -0.358 120.178 120.570 -0.057 0.000 2.202 35 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 35 I C 2.313 178.411 176.117 -0.033 0.000 1.091 35 I CA 1.858 63.130 61.300 -0.047 0.000 1.368 35 I CB -0.409 37.590 38.000 -0.001 0.000 1.058 35 I HN 0.415 nan 8.210 nan 0.000 0.410 36 D N 0.273 120.692 120.400 0.033 0.000 2.123 36 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 36 D C 2.323 178.651 176.300 0.046 0.000 0.992 36 D CA 1.357 55.413 54.000 0.094 0.000 0.833 36 D CB -0.173 40.753 40.800 0.211 0.000 0.954 36 D HN 0.393 nan 8.370 nan 0.000 0.455 37 C N -0.290 118.906 119.300 -0.174 0.000 2.413 37 C HA -0.116 4.344 4.460 -0.000 0.000 0.276 37 C C 2.758 177.605 174.990 -0.238 0.000 1.236 37 C CA 0.721 59.407 59.018 -0.554 0.000 1.735 37 C CB -1.417 25.501 27.740 -1.370 0.000 2.031 37 C HN 0.446 nan 8.230 nan 0.000 0.474 38 I N 0.370 120.764 120.570 -0.293 0.000 2.127 38 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 38 I C 2.529 178.622 176.117 -0.039 0.000 1.075 38 I CA 1.806 62.963 61.300 -0.237 0.000 1.334 38 I CB -0.541 37.275 38.000 -0.306 0.000 1.040 38 I HN 0.206 nan 8.210 nan 0.000 0.405 39 V N 0.651 120.555 119.914 -0.016 0.000 2.343 39 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 39 V C 2.386 178.498 176.094 0.029 0.000 1.051 39 V CA 1.810 64.123 62.300 0.023 0.000 1.036 39 V CB -0.710 31.127 31.823 0.024 0.000 0.654 39 V HN 0.364 nan 8.190 nan 0.000 0.451 40 R N -1.105 119.410 120.500 0.026 0.000 2.307 40 R HA -0.009 4.331 4.340 -0.000 0.000 0.199 40 R C 1.662 177.897 176.300 -0.107 0.000 1.000 40 R CA 0.529 56.620 56.100 -0.016 0.000 1.023 40 R CB -0.166 30.139 30.300 0.008 0.000 0.908 40 R HN 0.623 nan 8.270 nan 0.000 0.473 41 H N -1.154 117.897 119.070 -0.033 0.000 2.539 41 H HA 0.149 4.705 4.556 -0.000 0.000 0.269 41 H C 1.140 176.469 175.328 0.000 0.000 0.980 41 H CA 0.765 56.796 56.048 -0.029 0.000 1.152 41 H CB 0.908 30.616 29.762 -0.090 0.000 1.407 41 H HN 0.417 nan 8.280 nan 0.000 0.564 42 G N -0.481 108.371 108.800 0.087 0.000 2.184 42 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.206 42 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.206 42 G C 0.742 175.692 174.900 0.083 0.000 0.995 42 G CA -0.188 44.955 45.100 0.071 0.000 0.651 42 G HN 0.683 nan 8.290 nan 0.000 0.511 43 G N -0.045 108.820 108.800 0.108 0.000 2.467 43 G HA2 0.532 4.492 3.960 -0.000 0.000 0.257 43 G HA3 0.532 4.492 3.960 -0.000 0.000 0.257 43 G C 0.181 175.137 174.900 0.094 0.000 1.227 43 G CA -0.486 44.696 45.100 0.137 0.000 0.835 43 G HN 0.441 nan 8.290 nan 0.000 0.556 44 R N 0.749 121.300 120.500 0.085 0.000 2.357 44 R HA 0.138 4.478 4.340 -0.000 0.000 0.296 44 R C 1.245 177.583 176.300 0.065 0.000 1.052 44 R CA -0.264 55.872 56.100 0.059 0.000 0.988 44 R CB 1.376 31.701 30.300 0.043 0.000 1.025 44 R HN 0.838 nan 8.270 nan 0.000 0.469 45 E N 1.776 122.005 120.200 0.048 0.000 2.153 45 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 45 E C 0.604 177.230 176.600 0.043 0.000 0.988 45 E CA 1.583 58.010 56.400 0.044 0.000 0.811 45 E CB -0.041 29.678 29.700 0.032 0.000 0.746 45 E HN 0.600 nan 8.360 nan 0.000 0.466 46 E N 0.546 120.767 120.200 0.036 0.000 2.338 46 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 46 E C 0.719 177.337 176.600 0.030 0.000 1.007 46 E CA 1.195 57.612 56.400 0.028 0.000 0.849 46 E CB -0.040 29.672 29.700 0.021 0.000 0.774 46 E HN 0.327 nan 8.360 nan 0.000 0.506 47 D N -0.243 120.182 120.400 0.042 0.000 2.340 47 D HA 0.114 4.754 4.640 -0.000 0.000 0.217 47 D C -0.034 176.306 176.300 0.067 0.000 1.081 47 D CA 0.131 54.153 54.000 0.037 0.000 0.842 47 D CB 0.312 41.129 40.800 0.027 0.000 0.934 47 D HN 0.191 nan 8.370 nan 0.000 0.511 48 I N 0.438 121.056 120.570 0.081 0.000 2.392 48 I HA 0.163 4.333 4.170 -0.000 0.000 0.295 48 I C 0.214 176.367 176.117 0.059 0.000 0.985 48 I CA -0.159 61.201 61.300 0.099 0.000 1.221 48 I CB 1.820 39.873 38.000 0.088 0.000 1.366 48 I HN -0.360 nan 8.210 nan 0.000 0.467 49 T N 6.950 121.538 114.554 0.057 0.000 2.786 49 T HA 0.447 4.797 4.350 -0.000 0.000 0.283 49 T C -0.667 174.055 174.700 0.036 0.000 0.992 49 T CA -0.359 61.763 62.100 0.036 0.000 0.954 49 T CB 1.167 70.050 68.868 0.025 0.000 0.934 49 T HN 0.213 nan 8.240 nan 0.000 0.440 50 L N 5.593 126.833 121.223 0.028 0.000 2.296 50 L HA 0.743 5.083 4.340 -0.000 0.000 0.286 50 L C -1.047 175.836 176.870 0.021 0.000 1.023 50 L CA -0.455 54.400 54.840 0.025 0.000 0.812 50 L CB 1.203 43.276 42.059 0.023 0.000 1.223 50 L HN 0.406 nan 8.230 nan 0.000 0.421 51 V N 5.954 125.881 119.914 0.020 0.000 2.448 51 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 51 V C -0.030 176.078 176.094 0.023 0.000 1.025 51 V CA -0.685 61.626 62.300 0.019 0.000 0.859 51 V CB 1.665 33.498 31.823 0.016 0.000 0.988 51 V HN 0.706 nan 8.190 nan 0.000 0.431 52 R N 3.135 123.650 120.500 0.025 0.000 2.407 52 R HA 0.808 5.148 4.340 -0.000 0.000 0.303 52 R C -0.709 175.613 176.300 0.037 0.000 0.981 52 R CA -0.537 55.582 56.100 0.031 0.000 0.905 52 R CB 2.048 32.364 30.300 0.027 0.000 1.099 52 R HN 0.648 nan 8.270 nan 0.000 0.459 53 V N -0.083 119.861 119.914 0.050 0.000 3.102 53 V HA 0.461 4.581 4.120 -0.000 0.000 0.312 53 V C -2.473 173.674 176.094 0.090 0.000 1.135 53 V CA -2.255 60.083 62.300 0.063 0.000 1.022 53 V CB 2.352 34.211 31.823 0.059 0.000 1.056 53 V HN 0.445 nan 8.190 nan 0.000 0.436 54 P HA 0.169 nan 4.420 nan 0.000 0.214 54 P C 0.613 178.034 177.300 0.201 0.000 1.162 54 P CA 2.045 65.230 63.100 0.142 0.000 0.879 54 P CB 0.017 31.803 31.700 0.144 0.000 0.786 55 G N -2.884 106.031 108.800 0.193 0.000 2.766 55 G HA2 0.328 4.288 3.960 -0.000 0.000 0.288 55 G HA3 0.328 4.288 3.960 -0.000 0.000 0.288 55 G C 0.570 175.550 174.900 0.134 0.000 1.408 55 G CA -0.123 45.092 45.100 0.192 0.000 0.852 55 G HN -0.207 nan 8.290 nan 0.000 0.487 56 S N -0.610 115.137 115.700 0.078 0.000 2.383 56 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 56 S C 1.634 176.277 174.600 0.071 0.000 1.030 56 S CA 1.458 59.684 58.200 0.044 0.000 1.002 56 S CB -0.321 62.871 63.200 -0.012 0.000 0.829 56 S HN 0.589 nan 8.310 nan 0.000 0.467 57 W N 2.296 123.562 121.300 -0.057 0.000 2.325 57 W HA -0.207 4.453 4.660 -0.000 0.000 0.299 57 W C 1.164 177.674 176.519 -0.014 0.000 1.215 57 W CA 1.722 59.041 57.345 -0.044 0.000 1.244 57 W CB -0.205 29.229 29.460 -0.043 0.000 1.140 57 W HN 0.331 nan 8.180 nan 0.000 0.523 58 E N 0.080 120.342 120.200 0.103 0.000 2.481 58 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 58 E C 1.922 178.503 176.600 -0.030 0.000 1.047 58 E CA 0.509 56.929 56.400 0.033 0.000 0.867 58 E CB -0.450 29.328 29.700 0.130 0.000 0.858 58 E HN 0.310 nan 8.360 nan 0.000 0.513 59 I N 1.218 121.767 120.570 -0.036 0.000 2.163 59 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 59 I C -0.787 175.292 176.117 -0.063 0.000 1.085 59 I CA 1.181 62.461 61.300 -0.033 0.000 1.347 59 I CB -1.142 36.847 38.000 -0.018 0.000 1.044 59 I HN 0.120 nan 8.210 nan 0.000 0.408 60 P HA -0.166 nan 4.420 nan 0.000 0.215 60 P C 2.023 179.264 177.300 -0.099 0.000 1.157 60 P CA 1.169 64.198 63.100 -0.118 0.000 0.868 60 P CB 0.022 31.609 31.700 -0.189 0.000 0.788 61 V N -0.270 119.577 119.914 -0.113 0.000 2.407 61 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 61 V C 2.126 178.196 176.094 -0.040 0.000 1.055 61 V CA 2.362 64.619 62.300 -0.072 0.000 1.049 61 V CB -1.330 30.455 31.823 -0.063 0.000 0.662 61 V HN 0.048 nan 8.190 nan 0.000 0.455 62 A N -0.422 122.380 122.820 -0.031 0.000 1.929 62 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 62 A C 2.404 179.979 177.584 -0.015 0.000 1.176 62 A CA 1.751 53.780 52.037 -0.013 0.000 0.628 62 A CB -0.857 18.142 19.000 -0.001 0.000 0.816 62 A HN 0.745 nan 8.150 nan 0.000 0.444 63 A N -0.293 122.514 122.820 -0.022 0.000 1.933 63 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 63 A C 2.370 179.940 177.584 -0.023 0.000 1.175 63 A CA 1.885 53.910 52.037 -0.019 0.000 0.628 63 A CB -1.338 17.650 19.000 -0.020 0.000 0.814 63 A HN 0.711 nan 8.150 nan 0.000 0.444 64 G N -0.423 108.358 108.800 -0.031 0.000 2.440 64 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 64 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 64 G C 1.387 176.274 174.900 -0.022 0.000 1.154 64 G CA 1.035 46.117 45.100 -0.030 0.000 0.767 64 G HN 0.486 nan 8.290 nan 0.000 0.552 65 E N 0.381 120.571 120.200 -0.017 0.000 2.072 65 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 65 E C 2.698 179.292 176.600 -0.011 0.000 0.985 65 E CA 0.303 56.696 56.400 -0.012 0.000 0.801 65 E CB -0.360 29.335 29.700 -0.007 0.000 0.750 65 E HN 0.416 nan 8.360 nan 0.000 0.452 66 L N 0.359 121.576 121.223 -0.010 0.000 2.056 66 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 66 L C 2.411 179.272 176.870 -0.014 0.000 1.078 66 L CA 1.067 55.902 54.840 -0.008 0.000 0.749 66 L CB -0.462 41.596 42.059 -0.002 0.000 0.901 66 L HN 0.060 nan 8.230 nan 0.000 0.433 67 A N -0.235 122.575 122.820 -0.018 0.000 2.067 67 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 67 A C 2.253 179.824 177.584 -0.021 0.000 1.158 67 A CA 1.038 53.061 52.037 -0.024 0.000 0.661 67 A CB -0.406 18.577 19.000 -0.028 0.000 0.801 67 A HN 0.325 nan 8.150 nan 0.000 0.452 68 R N -0.011 120.479 120.500 -0.017 0.000 2.276 68 R HA 0.031 4.371 4.340 -0.000 0.000 0.203 68 R C -0.069 176.223 176.300 -0.014 0.000 1.017 68 R CA 0.343 56.434 56.100 -0.014 0.000 1.010 68 R CB -0.022 30.270 30.300 -0.012 0.000 0.900 68 R HN 0.396 nan 8.270 nan 0.000 0.469 69 K N 1.407 121.798 120.400 -0.016 0.000 2.379 69 K HA -0.043 4.277 4.320 -0.000 0.000 0.284 69 K C 0.892 177.479 176.600 -0.022 0.000 1.044 69 K CA -0.085 56.192 56.287 -0.017 0.000 0.974 69 K CB 0.952 33.441 32.500 -0.018 0.000 0.962 69 K HN 0.005 nan 8.250 nan 0.000 0.474 70 E N 2.827 123.016 120.200 -0.018 0.000 2.268 70 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 70 E C 0.262 176.844 176.600 -0.029 0.000 0.995 70 E CA 1.296 57.684 56.400 -0.019 0.000 0.836 70 E CB 0.270 29.962 29.700 -0.014 0.000 0.763 70 E HN 0.643 nan 8.360 nan 0.000 0.491 71 D N 0.048 120.428 120.400 -0.033 0.000 2.336 71 D HA 0.039 4.679 4.640 -0.000 0.000 0.228 71 D C 0.313 176.574 176.300 -0.066 0.000 1.120 71 D CA -0.205 53.768 54.000 -0.045 0.000 0.839 71 D CB -0.024 40.755 40.800 -0.035 0.000 0.932 71 D HN 0.023 nan 8.370 nan 0.000 0.509 72 I N 1.472 122.002 120.570 -0.068 0.000 2.389 72 I HA 0.140 4.310 4.170 -0.000 0.000 0.288 72 I C 0.351 176.397 176.117 -0.118 0.000 0.999 72 I CA -0.490 60.755 61.300 -0.092 0.000 1.129 72 I CB 1.996 39.964 38.000 -0.053 0.000 1.288 72 I HN -0.188 nan 8.210 nan 0.000 0.444 73 D N 4.781 125.058 120.400 -0.205 0.000 2.271 73 D HA 0.201 4.841 4.640 -0.000 0.000 0.206 73 D C 0.653 176.851 176.300 -0.171 0.000 0.967 73 D CA 0.729 54.608 54.000 -0.201 0.000 0.867 73 D CB 1.099 41.719 40.800 -0.300 0.000 0.960 73 D HN 0.604 nan 8.370 nan 0.000 0.509 74 A N -0.100 122.633 122.820 -0.145 0.000 2.605 74 A HA 0.527 4.847 4.320 -0.000 0.000 0.294 74 A C -1.398 176.215 177.584 0.049 0.000 1.062 74 A CA -0.585 51.428 52.037 -0.041 0.000 0.682 74 A CB 1.494 20.516 19.000 0.036 0.000 1.278 74 A HN -0.112 nan 8.150 nan 0.000 0.410 75 V N 1.529 121.459 119.914 0.027 0.000 2.555 75 V HA 0.550 4.670 4.120 -0.000 0.000 0.302 75 V C -0.599 175.516 176.094 0.035 0.000 1.038 75 V CA -0.292 62.032 62.300 0.039 0.000 0.887 75 V CB 1.623 33.450 31.823 0.007 0.000 0.991 75 V HN 0.676 nan 8.190 nan 0.000 0.434 76 I N 3.666 124.255 120.570 0.032 0.000 2.362 76 I HA 0.660 4.830 4.170 -0.000 0.000 0.289 76 I C 0.335 176.451 176.117 -0.002 0.000 0.994 76 I CA -0.422 60.878 61.300 0.000 0.000 1.158 76 I CB 1.736 39.711 38.000 -0.042 0.000 1.315 76 I HN 0.677 nan 8.210 nan 0.000 0.451 77 A N 8.219 131.040 122.820 0.002 0.000 2.260 77 A HA 0.810 5.130 4.320 -0.000 0.000 0.308 77 A C -0.467 177.084 177.584 -0.056 0.000 1.254 77 A CA -0.314 51.719 52.037 -0.007 0.000 0.874 77 A CB 0.267 19.288 19.000 0.035 0.000 1.153 77 A HN 0.692 nan 8.150 nan 0.000 0.527 78 I N 2.476 123.018 120.570 -0.047 0.000 2.447 78 I HA 0.653 4.823 4.170 -0.000 0.000 0.287 78 I C 0.456 176.549 176.117 -0.040 0.000 1.023 78 I CA -0.255 61.009 61.300 -0.059 0.000 1.083 78 I CB 2.311 40.294 38.000 -0.028 0.000 1.245 78 I HN 0.798 nan 8.210 nan 0.000 0.434 79 G N 4.425 113.187 108.800 -0.064 0.000 2.623 79 G HA2 0.639 4.599 3.960 -0.000 0.000 0.290 79 G HA3 0.639 4.599 3.960 -0.000 0.000 0.290 79 G C -1.963 172.920 174.900 -0.027 0.000 1.437 79 G CA -0.435 44.652 45.100 -0.021 0.000 0.798 79 G HN 0.245 nan 8.290 nan 0.000 0.488 80 V N 0.817 120.750 119.914 0.032 0.000 2.447 80 V HA 0.453 4.573 4.120 -0.000 0.000 0.292 80 V C -0.405 175.741 176.094 0.087 0.000 1.021 80 V CA -0.429 61.902 62.300 0.051 0.000 0.850 80 V CB 1.222 33.090 31.823 0.075 0.000 1.005 80 V HN 0.603 nan 8.190 nan 0.000 0.426 81 L N 6.153 127.421 121.223 0.076 0.000 2.282 81 L HA 0.642 4.982 4.340 -0.000 0.000 0.288 81 L C -0.608 176.471 176.870 0.348 0.000 1.033 81 L CA -0.187 54.740 54.840 0.145 0.000 0.807 81 L CB 1.550 43.586 42.059 -0.039 0.000 1.209 81 L HN 0.493 nan 8.230 nan 0.000 0.423 82 I N 3.437 124.207 120.570 0.333 0.000 2.466 82 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 82 I C 0.015 176.149 176.117 0.029 0.000 1.026 82 I CA -0.725 60.676 61.300 0.169 0.000 1.078 82 I CB 1.962 40.025 38.000 0.104 0.000 1.249 82 I HN 0.563 nan 8.210 nan 0.000 0.429 83 R N 3.611 123.801 120.500 -0.517 0.000 2.522 83 R HA 0.308 4.648 4.340 -0.000 0.000 0.284 83 R C 0.298 176.476 176.300 -0.204 0.000 1.032 83 R CA 0.282 55.968 56.100 -0.691 0.000 1.049 83 R CB 0.646 30.355 30.300 -0.985 0.000 0.956 83 R HN 0.906 nan 8.270 nan 0.000 0.422 84 G N 1.372 110.135 108.800 -0.062 0.000 2.736 84 G HA2 0.387 4.347 3.960 -0.000 0.000 0.229 84 G HA3 0.387 4.347 3.960 -0.000 0.000 0.229 84 G C 0.335 175.226 174.900 -0.014 0.000 1.380 84 G CA 0.142 45.244 45.100 0.003 0.000 1.040 84 G HN 0.690 nan 8.290 nan 0.000 0.568 85 A N -1.240 121.587 122.820 0.011 0.000 2.016 85 A HA 0.303 4.623 4.320 -0.000 0.000 0.217 85 A C 1.650 179.247 177.584 0.022 0.000 1.162 85 A CA 1.912 53.953 52.037 0.006 0.000 0.662 85 A CB -0.776 18.229 19.000 0.008 0.000 0.812 85 A HN 1.020 nan 8.150 nan 0.000 0.450 86 T N -4.267 110.317 114.554 0.051 0.000 2.937 86 T HA 0.524 4.874 4.350 -0.000 0.000 0.283 86 T C -2.314 172.460 174.700 0.123 0.000 1.012 86 T CA -1.626 60.524 62.100 0.083 0.000 0.997 86 T CB 1.244 70.168 68.868 0.093 0.000 1.136 86 T HN -0.031 nan 8.240 nan 0.000 0.551 87 P HA 0.066 nan 4.420 nan 0.000 0.247 87 P C 1.114 178.538 177.300 0.206 0.000 1.225 87 P CA 0.372 63.550 63.100 0.130 0.000 0.768 87 P CB -0.432 31.352 31.700 0.140 0.000 1.020 88 H N -0.677 118.499 119.070 0.178 0.000 2.321 88 H HA -0.211 4.345 4.556 -0.000 0.000 0.295 88 H C 1.662 177.086 175.328 0.159 0.000 1.102 88 H CA 1.574 57.735 56.048 0.189 0.000 1.266 88 H CB -0.415 29.409 29.762 0.103 0.000 1.363 88 H HN 0.133 nan 8.280 nan 0.000 0.492 89 F N 1.910 121.875 119.950 0.024 0.000 2.091 89 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 89 F C 2.123 177.862 175.800 -0.103 0.000 1.103 89 F CA 1.984 59.954 58.000 -0.051 0.000 1.228 89 F CB -0.271 38.714 39.000 -0.025 0.000 0.984 89 F HN 0.130 nan 8.300 nan 0.000 0.477 90 D N -0.397 120.013 120.400 0.017 0.000 2.097 90 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 90 D C 2.113 178.200 176.300 -0.355 0.000 0.989 90 D CA 1.801 55.660 54.000 -0.236 0.000 0.827 90 D CB -0.713 39.862 40.800 -0.376 0.000 0.966 90 D HN 0.383 nan 8.370 nan 0.000 0.456 91 Y N 0.916 121.194 120.300 -0.036 0.000 2.200 91 Y HA -0.020 4.529 4.550 -0.000 0.000 0.290 91 Y C 2.492 178.386 175.900 -0.010 0.000 1.137 91 Y CA 0.311 58.395 58.100 -0.026 0.000 1.163 91 Y CB -0.582 37.856 38.460 -0.036 0.000 0.988 91 Y HN -0.028 nan 8.280 nan 0.000 0.518 92 I N -0.501 120.076 120.570 0.012 0.000 2.202 92 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 92 I C 2.583 178.668 176.117 -0.053 0.000 1.091 92 I CA 1.199 62.538 61.300 0.065 0.000 1.368 92 I CB -0.686 37.275 38.000 -0.066 0.000 1.058 92 I HN 0.164 nan 8.210 nan 0.000 0.410 93 A N 0.164 122.829 122.820 -0.259 0.000 1.902 93 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 93 A C 2.498 180.002 177.584 -0.132 0.000 1.181 93 A CA 2.193 54.060 52.037 -0.283 0.000 0.623 93 A CB -0.743 17.896 19.000 -0.601 0.000 0.818 93 A HN 0.375 nan 8.150 nan 0.000 0.443 94 S N -0.267 115.367 115.700 -0.111 0.000 2.356 94 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 94 S C 1.914 176.488 174.600 -0.042 0.000 1.032 94 S CA 1.464 59.630 58.200 -0.057 0.000 1.005 94 S CB -0.270 62.923 63.200 -0.013 0.000 0.867 94 S HN 0.593 nan 8.310 nan 0.000 0.449 95 E N 0.745 120.937 120.200 -0.013 0.000 2.152 95 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 95 E C 2.224 178.727 176.600 -0.163 0.000 0.983 95 E CA 0.439 56.788 56.400 -0.086 0.000 0.818 95 E CB -0.479 29.162 29.700 -0.098 0.000 0.758 95 E HN 0.344 nan 8.360 nan 0.000 0.467 96 V N 1.820 121.664 119.914 -0.117 0.000 2.358 96 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 96 V C 2.577 178.654 176.094 -0.028 0.000 1.047 96 V CA 1.912 64.157 62.300 -0.091 0.000 1.035 96 V CB -0.762 31.043 31.823 -0.029 0.000 0.658 96 V HN 0.319 nan 8.190 nan 0.000 0.452 97 S N 0.578 116.265 115.700 -0.022 0.000 2.355 97 S HA -0.287 4.183 4.470 -0.000 0.000 0.222 97 S C 2.046 176.542 174.600 -0.174 0.000 1.031 97 S CA 1.798 59.912 58.200 -0.143 0.000 0.993 97 S CB -0.463 62.596 63.200 -0.233 0.000 0.859 97 S HN 0.621 nan 8.310 nan 0.000 0.453 98 K N 1.656 121.977 120.400 -0.131 0.000 2.026 98 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 98 K C 2.320 178.852 176.600 -0.113 0.000 1.048 98 K CA 1.463 57.681 56.287 -0.116 0.000 0.929 98 K CB -1.072 31.375 32.500 -0.088 0.000 0.713 98 K HN 0.456 nan 8.250 nan 0.000 0.439 99 G N 1.572 110.297 108.800 -0.125 0.000 2.446 99 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 99 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 99 G C 1.545 176.386 174.900 -0.098 0.000 1.168 99 G CA 0.912 45.936 45.100 -0.127 0.000 0.771 99 G HN 0.238 nan 8.290 nan 0.000 0.551 100 L N 0.654 121.827 121.223 -0.083 0.000 2.046 100 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 100 L C 3.425 180.252 176.870 -0.073 0.000 1.077 100 L CA 1.079 55.886 54.840 -0.054 0.000 0.747 100 L CB -0.409 41.653 42.059 0.006 0.000 0.896 100 L HN 0.315 nan 8.230 nan 0.000 0.432 101 A N 0.155 122.910 122.820 -0.108 0.000 1.898 101 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 101 A C 2.022 179.560 177.584 -0.077 0.000 1.181 101 A CA 2.044 54.016 52.037 -0.109 0.000 0.620 101 A CB -0.800 18.114 19.000 -0.143 0.000 0.819 101 A HN 0.518 nan 8.150 nan 0.000 0.442 102 N N -0.304 118.351 118.700 -0.075 0.000 2.120 102 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 102 N C 1.653 177.134 175.510 -0.049 0.000 1.024 102 N CA 1.179 54.194 53.050 -0.058 0.000 0.852 102 N CB -0.248 38.202 38.487 -0.061 0.000 1.003 102 N HN 0.416 nan 8.380 nan 0.000 0.424 103 L N 0.163 121.354 121.223 -0.053 0.000 2.083 103 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 103 L C 2.613 179.461 176.870 -0.038 0.000 1.083 103 L CA 0.728 55.541 54.840 -0.044 0.000 0.752 103 L CB -0.424 41.607 42.059 -0.048 0.000 0.899 103 L HN 0.176 nan 8.230 nan 0.000 0.433 104 S N 0.043 115.716 115.700 -0.044 0.000 2.370 104 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 104 S C 1.959 176.547 174.600 -0.021 0.000 1.033 104 S CA 1.242 59.416 58.200 -0.044 0.000 1.011 104 S CB -0.144 63.020 63.200 -0.059 0.000 0.852 104 S HN 0.308 nan 8.310 nan 0.000 0.457 105 L N 0.845 122.057 121.223 -0.019 0.000 2.072 105 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 105 L C 2.766 179.636 176.870 -0.000 0.000 1.079 105 L CA 1.630 56.468 54.840 -0.003 0.000 0.752 105 L CB -0.662 41.389 42.059 -0.013 0.000 0.906 105 L HN 0.454 nan 8.230 nan 0.000 0.436 106 E N 0.937 121.130 120.200 -0.012 0.000 2.077 106 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 106 E C 2.066 178.664 176.600 -0.003 0.000 0.989 106 E CA 1.165 57.559 56.400 -0.010 0.000 0.800 106 E CB 0.043 29.732 29.700 -0.019 0.000 0.746 106 E HN 0.474 nan 8.360 nan 0.000 0.452 107 L N 0.043 121.264 121.223 -0.003 0.000 2.592 107 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 107 L C 0.284 177.169 176.870 0.025 0.000 1.127 107 L CA -0.078 54.764 54.840 0.003 0.000 0.884 107 L CB -0.025 42.028 42.059 -0.009 0.000 1.065 107 L HN 0.069 nan 8.230 nan 0.000 0.457 108 R N 1.096 121.622 120.500 0.044 0.000 3.251 108 R HA -0.199 4.141 4.340 -0.000 0.000 0.249 108 R C -0.080 176.316 176.300 0.159 0.000 0.949 108 R CA 0.657 56.828 56.100 0.117 0.000 0.645 108 R CB -1.530 28.832 30.300 0.103 0.000 1.065 108 R HN 0.301 nan 8.270 nan 0.000 0.452 109 K N 0.393 120.808 120.400 0.025 0.000 2.525 109 K HA 0.402 4.722 4.320 -0.000 0.000 0.254 109 K C -2.826 173.625 176.600 -0.248 0.000 0.934 109 K CA -2.311 53.910 56.287 -0.110 0.000 0.802 109 K CB 2.192 34.656 32.500 -0.060 0.000 1.295 109 K HN -0.278 nan 8.250 nan 0.000 0.433 110 P HA 0.153 nan 4.420 nan 0.000 0.267 110 P C -0.973 176.227 177.300 -0.167 0.000 1.205 110 P CA 0.122 63.009 63.100 -0.356 0.000 0.765 110 P CB 0.378 31.808 31.700 -0.449 0.000 0.828 111 I N 2.592 123.098 120.570 -0.107 0.000 2.468 111 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 111 I C 0.567 176.678 176.117 -0.010 0.000 1.039 111 I CA -0.579 60.696 61.300 -0.043 0.000 1.074 111 I CB 2.066 40.047 38.000 -0.032 0.000 1.228 111 I HN 0.282 nan 8.210 nan 0.000 0.436 112 T N 1.886 116.450 114.554 0.016 0.000 2.944 112 T HA 0.512 4.862 4.350 -0.000 0.000 0.284 112 T C -0.658 174.126 174.700 0.140 0.000 1.010 112 T CA -0.519 61.614 62.100 0.055 0.000 1.025 112 T CB 2.027 70.904 68.868 0.014 0.000 1.079 112 T HN 0.255 nan 8.240 nan 0.000 0.516 113 F N 1.571 121.500 119.950 -0.035 0.000 2.307 113 F HA 0.625 5.152 4.527 -0.000 0.000 0.369 113 F C 0.635 176.427 175.800 -0.014 0.000 1.076 113 F CA -1.379 56.604 58.000 -0.027 0.000 1.149 113 F CB 0.497 39.481 39.000 -0.027 0.000 1.410 113 F HN 0.849 nan 8.300 nan 0.000 0.481 114 G N 4.698 113.356 108.800 -0.238 0.000 3.959 114 G HA2 0.379 4.339 3.960 -0.000 0.000 0.298 114 G HA3 0.379 4.339 3.960 -0.000 0.000 0.298 114 G C -0.849 173.840 174.900 -0.352 0.000 1.211 114 G CA -0.141 44.818 45.100 -0.236 0.000 1.001 114 G HN 0.337 nan 8.290 nan 0.000 0.561 115 V N 1.976 121.448 119.914 -0.736 0.000 2.364 115 V HA 0.312 4.432 4.120 -0.000 0.000 0.272 115 V C 0.422 176.236 176.094 -0.468 0.000 1.036 115 V CA -0.769 61.174 62.300 -0.595 0.000 0.880 115 V CB 1.201 32.624 31.823 -0.666 0.000 0.991 115 V HN 0.239 nan 8.190 nan 0.000 0.460 116 I N 4.931 125.377 120.570 -0.206 0.000 2.588 116 I HA 0.217 4.387 4.170 -0.000 0.000 0.283 116 I C 0.640 176.747 176.117 -0.017 0.000 1.119 116 I CA 0.419 61.667 61.300 -0.086 0.000 1.419 116 I CB 1.312 39.297 38.000 -0.025 0.000 1.394 116 I HN 0.751 nan 8.210 nan 0.000 0.562 117 T N 3.307 117.899 114.554 0.063 0.000 3.150 117 T HA 0.722 5.072 4.350 -0.000 0.000 0.383 117 T C -0.427 174.461 174.700 0.312 0.000 1.313 117 T CA -0.756 61.465 62.100 0.201 0.000 1.235 117 T CB 0.852 69.795 68.868 0.124 0.000 1.088 117 T HN 0.599 nan 8.240 nan 0.000 0.556 118 A N 1.817 124.808 122.820 0.285 0.000 2.312 118 A HA 0.668 4.988 4.320 -0.000 0.000 0.328 118 A C 0.774 178.314 177.584 -0.074 0.000 1.158 118 A CA -0.730 51.366 52.037 0.097 0.000 0.821 118 A CB 0.823 19.847 19.000 0.040 0.000 1.170 118 A HN 0.603 nan 8.150 nan 0.000 0.490 119 D N 0.223 120.545 120.400 -0.129 0.000 2.194 119 D HA 0.018 4.658 4.640 -0.000 0.000 0.204 119 D C 0.941 177.132 176.300 -0.181 0.000 0.964 119 D CA 2.086 55.942 54.000 -0.240 0.000 0.846 119 D CB 0.192 40.900 40.800 -0.153 0.000 0.962 119 D HN 0.736 nan 8.370 nan 0.000 0.490 120 T N -2.407 112.084 114.554 -0.106 0.000 2.906 120 T HA 0.313 4.663 4.350 -0.000 0.000 0.295 120 T C 0.859 175.531 174.700 -0.047 0.000 1.075 120 T CA -0.852 61.203 62.100 -0.075 0.000 1.005 120 T CB 2.047 70.876 68.868 -0.064 0.000 1.136 120 T HN -0.179 nan 8.240 nan 0.000 0.498 121 L N 1.029 122.232 121.223 -0.032 0.000 2.042 121 L HA 0.055 4.395 4.340 -0.000 0.000 0.210 121 L C 2.559 179.411 176.870 -0.030 0.000 1.076 121 L CA 2.323 57.152 54.840 -0.018 0.000 0.749 121 L CB -0.999 41.053 42.059 -0.012 0.000 0.893 121 L HN 1.002 nan 8.230 nan 0.000 0.432 122 E N -0.963 119.214 120.200 -0.039 0.000 2.085 122 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 122 E C 2.153 178.710 176.600 -0.073 0.000 0.994 122 E CA 1.703 58.074 56.400 -0.049 0.000 0.801 122 E CB -0.168 29.504 29.700 -0.047 0.000 0.743 122 E HN 0.694 nan 8.360 nan 0.000 0.453 123 Q N -0.274 119.477 119.800 -0.082 0.000 2.124 123 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 123 Q C 2.169 178.116 176.000 -0.087 0.000 0.977 123 Q CA 1.377 57.110 55.803 -0.116 0.000 0.850 123 Q CB -0.138 28.545 28.738 -0.092 0.000 0.901 123 Q HN 0.385 nan 8.270 nan 0.000 0.429 124 A N 0.764 123.558 122.820 -0.043 0.000 1.902 124 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 124 A C 2.016 179.585 177.584 -0.025 0.000 1.181 124 A CA 1.132 53.158 52.037 -0.018 0.000 0.623 124 A CB -0.592 18.413 19.000 0.009 0.000 0.818 124 A HN 0.311 nan 8.150 nan 0.000 0.443 125 I N -0.356 120.195 120.570 -0.032 0.000 2.226 125 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 125 I C 2.426 178.526 176.117 -0.028 0.000 1.100 125 I CA 1.591 62.874 61.300 -0.027 0.000 1.374 125 I CB -0.494 37.490 38.000 -0.028 0.000 1.057 125 I HN 0.419 nan 8.210 nan 0.000 0.413 126 E N 0.650 120.816 120.200 -0.057 0.000 2.130 126 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 126 E C 1.965 178.566 176.600 0.001 0.000 0.998 126 E CA 1.149 57.513 56.400 -0.059 0.000 0.806 126 E CB -0.067 29.480 29.700 -0.254 0.000 0.738 126 E HN 0.467 nan 8.360 nan 0.000 0.459 127 R N -0.518 119.973 120.500 -0.015 0.000 2.334 127 R HA 0.221 4.561 4.340 -0.000 0.000 0.216 127 R C 0.383 176.696 176.300 0.021 0.000 0.905 127 R CA 0.209 56.325 56.100 0.026 0.000 1.064 127 R CB 0.888 31.196 30.300 0.012 0.000 1.046 127 R HN -0.073 nan 8.270 nan 0.000 0.508 128 A N 0.556 123.382 122.820 0.010 0.000 3.213 128 A HA 0.498 4.818 4.320 -0.000 0.000 0.308 128 A C 0.751 178.340 177.584 0.009 0.000 1.177 128 A CA -0.026 52.017 52.037 0.010 0.000 1.010 128 A CB -0.057 18.944 19.000 0.002 0.000 1.092 128 A HN 0.298 nan 8.150 nan 0.000 0.583 129 G N -0.181 108.624 108.800 0.009 0.000 2.130 129 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 129 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 129 G C 0.518 175.411 174.900 -0.011 0.000 0.999 129 G CA 0.949 46.045 45.100 -0.006 0.000 0.686 129 G HN 1.626 nan 8.290 nan 0.000 0.515 130 T N -2.780 111.776 114.554 0.003 0.000 2.412 130 T HA 0.541 4.891 4.350 -0.000 0.000 0.202 130 T C 1.863 176.582 174.700 0.032 0.000 0.848 130 T CA 0.747 62.852 62.100 0.008 0.000 1.196 130 T CB 0.207 69.080 68.868 0.008 0.000 2.323 130 T HN 0.498 nan 8.240 nan 0.000 0.482 131 K N 0.443 120.886 120.400 0.071 0.000 2.280 131 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 131 K C 0.938 177.625 176.600 0.144 0.000 1.047 131 K CA 1.505 57.856 56.287 0.105 0.000 0.942 131 K CB -0.486 32.096 32.500 0.137 0.000 0.739 131 K HN 0.557 nan 8.250 nan 0.000 0.457 132 H N 0.373 119.430 119.070 -0.022 0.000 2.488 132 H HA 0.306 4.862 4.556 -0.000 0.000 0.294 132 H C 0.623 175.939 175.328 -0.021 0.000 1.088 132 H CA 0.381 56.419 56.048 -0.016 0.000 1.086 132 H CB 0.660 30.419 29.762 -0.005 0.000 1.569 132 H HN 0.573 nan 8.280 nan 0.000 0.548 133 G N 0.889 109.717 108.800 0.047 0.000 2.584 133 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.229 133 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.229 133 G C -0.510 174.397 174.900 0.012 0.000 1.320 133 G CA -0.307 44.786 45.100 -0.010 0.000 0.891 133 G HN 0.496 nan 8.290 nan 0.000 0.573 134 N N 0.004 118.715 118.700 0.018 0.000 2.519 134 N HA 0.378 5.118 4.740 -0.000 0.000 0.286 134 N C 0.757 176.332 175.510 0.108 0.000 1.079 134 N CA -0.477 52.608 53.050 0.057 0.000 0.878 134 N CB 1.784 40.306 38.487 0.058 0.000 1.375 134 N HN 0.588 nan 8.380 nan 0.000 0.514 135 K N 2.637 123.078 120.400 0.069 0.000 2.283 135 K HA 0.108 4.427 4.320 -0.000 0.000 0.202 135 K C 1.603 178.231 176.600 0.048 0.000 1.048 135 K CA 1.601 57.918 56.287 0.050 0.000 0.948 135 K CB -0.405 32.092 32.500 -0.005 0.000 0.742 135 K HN 0.661 nan 8.250 nan 0.000 0.458 136 G N -0.510 108.326 108.800 0.060 0.000 2.404 136 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 136 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 136 G C 1.414 176.359 174.900 0.074 0.000 1.174 136 G CA 0.590 45.715 45.100 0.042 0.000 0.780 136 G HN 0.471 nan 8.290 nan 0.000 0.537 137 W N 1.473 122.748 121.300 -0.041 0.000 2.335 137 W HA -0.062 4.598 4.660 -0.000 0.000 0.311 137 W C 2.727 179.215 176.519 -0.050 0.000 1.213 137 W CA 1.786 59.108 57.345 -0.040 0.000 1.274 137 W CB 0.094 29.546 29.460 -0.014 0.000 1.148 137 W HN 0.344 nan 8.180 nan 0.000 0.498 138 E N -0.526 119.852 120.200 0.296 0.000 2.077 138 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 138 E C 2.260 178.872 176.600 0.021 0.000 0.989 138 E CA 1.376 57.881 56.400 0.176 0.000 0.800 138 E CB -0.621 29.172 29.700 0.156 0.000 0.746 138 E HN 0.290 nan 8.360 nan 0.000 0.452 139 A N 1.307 124.124 122.820 -0.005 0.000 1.969 139 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 139 A C 2.337 179.846 177.584 -0.125 0.000 1.169 139 A CA 1.482 53.494 52.037 -0.043 0.000 0.635 139 A CB -0.482 18.496 19.000 -0.037 0.000 0.810 139 A HN 0.284 nan 8.150 nan 0.000 0.445 140 A N -0.491 122.203 122.820 -0.209 0.000 1.898 140 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 140 A C 2.091 179.406 177.584 -0.449 0.000 1.181 140 A CA 1.585 53.395 52.037 -0.377 0.000 0.620 140 A CB -0.593 18.127 19.000 -0.467 0.000 0.819 140 A HN 0.573 nan 8.150 nan 0.000 0.442 141 L N -0.060 120.889 121.223 -0.456 0.000 2.046 141 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 141 L C 2.665 179.384 176.870 -0.252 0.000 1.077 141 L CA 2.460 57.020 54.840 -0.466 0.000 0.747 141 L CB -0.660 41.164 42.059 -0.391 0.000 0.896 141 L HN 0.380 nan 8.230 nan 0.000 0.432 142 S N -0.970 114.641 115.700 -0.149 0.000 2.370 142 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 142 S C 2.144 176.702 174.600 -0.070 0.000 1.033 142 S CA 1.273 59.428 58.200 -0.076 0.000 1.011 142 S CB -0.418 62.764 63.200 -0.031 0.000 0.852 142 S HN 0.618 nan 8.310 nan 0.000 0.457 143 A N 1.184 123.950 122.820 -0.090 0.000 1.930 143 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 143 A C 2.107 179.759 177.584 0.114 0.000 1.175 143 A CA 1.372 53.409 52.037 0.000 0.000 0.627 143 A CB -0.729 18.278 19.000 0.011 0.000 0.815 143 A HN 0.626 nan 8.150 nan 0.000 0.443 144 I N -0.584 119.979 120.570 -0.010 0.000 2.163 144 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 144 I C 2.589 178.736 176.117 0.050 0.000 1.085 144 I CA 1.980 63.326 61.300 0.077 0.000 1.347 144 I CB -0.318 37.587 38.000 -0.159 0.000 1.044 144 I HN 0.541 nan 8.210 nan 0.000 0.408 145 E N 0.675 120.865 120.200 -0.017 0.000 2.051 145 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 145 E C 2.368 178.996 176.600 0.048 0.000 0.991 145 E CA 1.303 57.710 56.400 0.012 0.000 0.799 145 E CB 0.094 29.792 29.700 -0.004 0.000 0.748 145 E HN 0.267 nan 8.360 nan 0.000 0.449 146 M N 0.342 119.954 119.600 0.020 0.000 2.132 146 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 146 M C 2.426 178.727 176.300 0.001 0.000 1.065 146 M CA 1.419 56.714 55.300 -0.008 0.000 1.122 146 M CB -1.072 31.453 32.600 -0.126 0.000 1.365 146 M HN 0.248 nan 8.290 nan 0.000 0.411 147 A N 0.818 123.643 122.820 0.009 0.000 1.902 147 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 147 A C 2.038 179.671 177.584 0.082 0.000 1.181 147 A CA 1.760 53.804 52.037 0.011 0.000 0.623 147 A CB -0.740 18.239 19.000 -0.036 0.000 0.818 147 A HN 0.471 nan 8.150 nan 0.000 0.443 148 N N -0.196 118.556 118.700 0.087 0.000 2.120 148 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 148 N C 1.654 177.245 175.510 0.135 0.000 1.024 148 N CA 1.546 54.651 53.050 0.093 0.000 0.852 148 N CB -0.577 37.956 38.487 0.076 0.000 1.003 148 N HN 0.438 nan 8.380 nan 0.000 0.424 149 L N 0.240 121.569 121.223 0.176 0.000 2.012 149 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 149 L C 1.784 178.808 176.870 0.256 0.000 1.073 149 L CA 1.568 56.543 54.840 0.226 0.000 0.748 149 L CB -0.836 41.383 42.059 0.267 0.000 0.891 149 L HN -0.050 nan 8.230 nan 0.000 0.431 150 F N 0.334 120.294 119.950 0.017 0.000 2.365 150 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 150 F C 2.297 178.101 175.800 0.008 0.000 1.090 150 F CA 0.997 58.996 58.000 -0.002 0.000 1.408 150 F CB -0.650 38.340 39.000 -0.017 0.000 1.060 150 F HN 0.134 nan 8.300 nan 0.000 0.534 151 K N -0.284 120.207 120.400 0.153 0.000 2.211 151 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 151 K C 2.061 178.698 176.600 0.062 0.000 1.047 151 K CA 1.741 58.077 56.287 0.083 0.000 0.935 151 K CB -0.236 32.304 32.500 0.066 0.000 0.728 151 K HN 0.320 nan 8.250 nan 0.000 0.452 152 S N -0.240 115.512 115.700 0.087 0.000 2.514 152 S HA 0.036 4.506 4.470 -0.000 0.000 0.223 152 S C 1.741 176.397 174.600 0.094 0.000 1.046 152 S CA -0.222 58.054 58.200 0.128 0.000 0.914 152 S CB -0.020 63.303 63.200 0.205 0.000 0.807 152 S HN 0.102 nan 8.310 nan 0.000 0.497 153 L N 1.589 122.756 121.223 -0.093 0.000 2.162 153 L HA 0.433 4.773 4.340 -0.000 0.000 0.205 153 L C 1.076 177.666 176.870 -0.467 0.000 1.086 153 L CA 0.972 55.557 54.840 -0.425 0.000 0.778 153 L CB -0.495 41.192 42.059 -0.620 0.000 0.928 153 L HN 0.210 nan 8.230 nan 0.000 0.446 154 R N 0.000 120.231 120.500 -0.449 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.893 56.100 -0.345 0.000 0.921 154 R CB 0.000 30.196 30.300 -0.174 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535