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 2j6p_1_C DATA FIRST_RESID 3 DATA SEQUENCE NYTYIKPEEL VELLDNPDSL VKAAVIDCRD SDRDCGFIVN SINMPTISCT DATA SEQUENCE EEMYEKLAKT LFEEKKELAV FHCAQSLVRA PKGANRFALA QKKLGYVLPA DATA SEQUENCE VYVLRGGWEA FYHMYGDVRP DLMYVKLGPE QKLISEEDLN SAVDH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.352 175.510 -0.263 0.000 1.280 3 N CA 0.000 52.862 53.050 -0.313 0.000 0.885 3 N CB 0.000 38.322 38.487 -0.275 0.000 1.341 4 Y N -1.162 119.024 120.300 -0.191 0.000 2.702 4 Y HA 0.684 5.235 4.550 0.001 0.000 0.336 4 Y C -1.139 174.599 175.900 -0.270 0.000 1.203 4 Y CA -0.752 57.187 58.100 -0.269 0.000 1.072 4 Y CB 0.637 38.922 38.460 -0.291 0.000 1.327 4 Y HN 0.548 nan 8.280 nan 0.000 0.456 5 T N -2.344 112.161 114.554 -0.081 0.000 2.858 5 T HA 0.667 5.017 4.350 0.001 0.000 0.285 5 T C -1.563 173.186 174.700 0.081 0.000 1.052 5 T CA -0.982 61.133 62.100 0.024 0.000 1.009 5 T CB 1.774 70.681 68.868 0.065 0.000 1.241 5 T HN 0.605 nan 8.240 nan 0.000 0.542 6 Y N -0.013 120.475 120.300 0.313 0.000 2.334 6 Y HA 0.678 5.228 4.550 0.001 0.000 0.328 6 Y C 0.196 176.273 175.900 0.294 0.000 1.130 6 Y CA -0.957 57.314 58.100 0.285 0.000 1.163 6 Y CB 1.387 39.972 38.460 0.207 0.000 1.207 6 Y HN 0.664 nan 8.280 nan 0.000 0.471 7 I N 3.284 124.088 120.570 0.390 0.000 2.569 7 I HA 0.404 4.575 4.170 0.001 0.000 0.296 7 I C -1.045 175.201 176.117 0.215 0.000 1.028 7 I CA -0.809 60.629 61.300 0.231 0.000 1.082 7 I CB 1.200 39.242 38.000 0.071 0.000 1.264 7 I HN 0.581 nan 8.210 nan 0.000 0.429 8 K N 6.847 127.349 120.400 0.169 0.000 2.138 8 K HA 0.280 4.600 4.320 0.001 0.000 0.251 8 K C -1.980 174.734 176.600 0.190 0.000 1.015 8 K CA -1.242 55.146 56.287 0.168 0.000 0.917 8 K CB 0.333 32.914 32.500 0.135 0.000 1.021 8 K HN 0.379 nan 8.250 nan 0.000 0.485 9 P HA -0.197 nan 4.420 nan 0.000 0.216 9 P C 0.408 177.920 177.300 0.353 0.000 1.153 9 P CA 1.481 64.824 63.100 0.405 0.000 0.858 9 P CB 0.229 32.191 31.700 0.437 0.000 0.789 10 E N -0.243 120.134 120.200 0.295 0.000 2.110 10 E HA -0.189 4.162 4.350 0.001 0.000 0.193 10 E C 1.904 178.570 176.600 0.111 0.000 0.988 10 E CA 1.186 57.727 56.400 0.235 0.000 0.804 10 E CB -0.672 29.138 29.700 0.183 0.000 0.745 10 E HN 0.450 nan 8.360 nan 0.000 0.458 11 E N 0.247 120.502 120.200 0.092 0.000 2.106 11 E HA -0.145 4.205 4.350 0.001 0.000 0.192 11 E C 1.987 178.591 176.600 0.008 0.000 0.984 11 E CA 0.599 57.020 56.400 0.036 0.000 0.806 11 E CB -0.093 29.621 29.700 0.024 0.000 0.750 11 E HN 0.118 nan 8.360 nan 0.000 0.458 12 L N 0.908 122.152 121.223 0.034 0.000 2.046 12 L HA -0.145 4.195 4.340 0.001 0.000 0.208 12 L C 2.186 179.056 176.870 -0.001 0.000 1.077 12 L CA 1.391 56.228 54.840 -0.005 0.000 0.747 12 L CB -0.381 41.668 42.059 -0.017 0.000 0.896 12 L HN -0.061 nan 8.230 nan 0.000 0.432 13 V N -0.106 119.818 119.914 0.017 0.000 2.287 13 V HA -0.325 3.795 4.120 0.001 0.000 0.248 13 V C 2.606 178.662 176.094 -0.063 0.000 1.053 13 V CA 2.100 64.346 62.300 -0.091 0.000 1.027 13 V CB -0.617 30.983 31.823 -0.371 0.000 0.646 13 V HN 0.530 nan 8.190 nan 0.000 0.447 14 E N -0.239 119.939 120.200 -0.038 0.000 2.086 14 E HA -0.261 4.089 4.350 0.001 0.000 0.200 14 E C 2.177 178.758 176.600 -0.031 0.000 1.012 14 E CA 1.679 58.063 56.400 -0.026 0.000 0.812 14 E CB -0.217 29.476 29.700 -0.011 0.000 0.743 14 E HN 0.539 nan 8.360 nan 0.000 0.453 15 L N 0.302 121.502 121.223 -0.040 0.000 2.093 15 L HA -0.181 4.159 4.340 0.001 0.000 0.208 15 L C 2.353 179.200 176.870 -0.038 0.000 1.085 15 L CA 0.756 55.569 54.840 -0.045 0.000 0.755 15 L CB -0.263 41.757 42.059 -0.065 0.000 0.904 15 L HN 0.184 nan 8.230 nan 0.000 0.435 16 L N -0.749 120.453 121.223 -0.036 0.000 2.395 16 L HA -0.098 4.243 4.340 0.001 0.000 0.218 16 L C 1.428 178.287 176.870 -0.019 0.000 1.130 16 L CA 0.479 55.304 54.840 -0.026 0.000 0.826 16 L CB -0.311 41.741 42.059 -0.013 0.000 0.941 16 L HN 0.214 nan 8.230 nan 0.000 0.451 17 D N -0.710 119.675 120.400 -0.024 0.000 2.350 17 D HA -0.008 4.633 4.640 0.001 0.000 0.213 17 D C 0.513 176.804 176.300 -0.016 0.000 1.031 17 D CA 0.340 54.328 54.000 -0.020 0.000 0.861 17 D CB 0.038 40.821 40.800 -0.028 0.000 0.926 17 D HN 0.080 nan 8.370 nan 0.000 0.520 18 N N 1.078 119.768 118.700 -0.018 0.000 2.438 18 N HA 0.094 4.834 4.740 0.001 0.000 0.282 18 N C -1.629 173.872 175.510 -0.014 0.000 1.037 18 N CA -1.827 51.215 53.050 -0.015 0.000 0.942 18 N CB 2.166 40.643 38.487 -0.016 0.000 1.136 18 N HN -0.176 nan 8.380 nan 0.000 0.481 19 P HA -0.175 nan 4.420 nan 0.000 0.215 19 P C 0.373 177.665 177.300 -0.014 0.000 1.157 19 P CA 1.543 64.637 63.100 -0.011 0.000 0.868 19 P CB 0.279 31.974 31.700 -0.008 0.000 0.788 20 D N -0.349 120.043 120.400 -0.013 0.000 2.091 20 D HA -0.115 4.525 4.640 0.001 0.000 0.199 20 D C 2.097 178.386 176.300 -0.018 0.000 0.980 20 D CA 1.196 55.188 54.000 -0.014 0.000 0.831 20 D CB -1.080 39.713 40.800 -0.011 0.000 0.987 20 D HN -0.034 nan 8.370 nan 0.000 0.460 21 S N -0.365 115.325 115.700 -0.018 0.000 2.372 21 S HA -0.164 4.307 4.470 0.001 0.000 0.227 21 S C 1.677 176.260 174.600 -0.027 0.000 1.044 21 S CA 1.165 59.352 58.200 -0.022 0.000 1.050 21 S CB -0.567 62.618 63.200 -0.025 0.000 0.901 21 S HN 0.357 nan 8.310 nan 0.000 0.447 22 L N 2.264 123.470 121.223 -0.027 0.000 2.042 22 L HA -0.047 4.293 4.340 0.001 0.000 0.210 22 L C 2.392 179.243 176.870 -0.033 0.000 1.076 22 L CA 1.983 56.804 54.840 -0.031 0.000 0.749 22 L CB -1.095 40.949 42.059 -0.026 0.000 0.893 22 L HN 0.321 nan 8.230 nan 0.000 0.432 23 V N -2.092 117.805 119.914 -0.029 0.000 2.759 23 V HA -0.199 3.922 4.120 0.001 0.000 0.256 23 V C 2.230 178.303 176.094 -0.036 0.000 1.080 23 V CA 1.833 64.113 62.300 -0.033 0.000 1.101 23 V CB -0.892 30.913 31.823 -0.030 0.000 0.698 23 V HN 0.548 nan 8.190 nan 0.000 0.477 24 K N 1.149 121.531 120.400 -0.030 0.000 2.459 24 K HA 0.439 4.759 4.320 0.001 0.000 0.193 24 K C 0.815 177.404 176.600 -0.017 0.000 1.030 24 K CA 0.571 56.844 56.287 -0.023 0.000 1.026 24 K CB 0.138 32.629 32.500 -0.015 0.000 0.809 24 K HN 0.657 nan 8.250 nan 0.000 0.504 25 A N 1.074 123.876 122.820 -0.030 0.000 2.325 25 A HA 0.746 5.067 4.320 0.001 0.000 0.333 25 A C -0.847 176.705 177.584 -0.055 0.000 1.155 25 A CA -0.671 51.345 52.037 -0.036 0.000 0.814 25 A CB 1.174 20.145 19.000 -0.048 0.000 1.206 25 A HN 0.148 nan 8.150 nan 0.000 0.482 26 A N 1.274 124.052 122.820 -0.069 0.000 2.371 26 A HA 0.659 4.979 4.320 0.001 0.000 0.311 26 A C -0.954 176.531 177.584 -0.165 0.000 1.068 26 A CA -0.448 51.515 52.037 -0.123 0.000 0.744 26 A CB 1.330 20.238 19.000 -0.152 0.000 1.239 26 A HN 1.077 nan 8.150 nan 0.000 0.435 27 V N 4.127 123.942 119.914 -0.166 0.000 2.347 27 V HA 0.339 4.459 4.120 0.001 0.000 0.280 27 V C -0.581 175.364 176.094 -0.248 0.000 1.021 27 V CA -0.408 61.801 62.300 -0.150 0.000 0.847 27 V CB 1.108 32.893 31.823 -0.063 0.000 0.990 27 V HN 0.672 nan 8.190 nan 0.000 0.444 28 I N 3.836 124.150 120.570 -0.426 0.000 2.328 28 I HA 0.353 4.523 4.170 0.001 0.000 0.287 28 I C -0.072 175.735 176.117 -0.518 0.000 1.012 28 I CA -0.380 60.551 61.300 -0.615 0.000 1.195 28 I CB 1.370 38.605 38.000 -1.274 0.000 1.350 28 I HN 0.542 nan 8.210 nan 0.000 0.464 29 D N 5.719 125.853 120.400 -0.443 0.000 2.347 29 D HA 0.158 4.798 4.640 0.001 0.000 0.235 29 D C 0.388 176.467 176.300 -0.368 0.000 1.149 29 D CA -0.214 53.437 54.000 -0.581 0.000 0.850 29 D CB 1.130 41.723 40.800 -0.344 0.000 1.061 29 D HN 0.511 nan 8.370 nan 0.000 0.487 30 C N 4.429 123.541 119.300 -0.313 0.000 2.673 30 C HA 0.240 4.701 4.460 0.001 0.000 0.274 30 C C 1.269 176.213 174.990 -0.076 0.000 1.276 30 C CA -0.410 58.545 59.018 -0.105 0.000 1.701 30 C CB -1.268 26.479 27.740 0.012 0.000 1.836 30 C HN 0.426 nan 8.230 nan 0.000 0.596 31 R N 1.473 121.904 120.500 -0.115 0.000 2.577 31 R HA 0.324 4.665 4.340 0.001 0.000 0.269 31 R C 0.557 176.817 176.300 -0.068 0.000 1.084 31 R CA 0.356 56.419 56.100 -0.061 0.000 1.163 31 R CB 0.627 30.892 30.300 -0.059 0.000 1.100 31 R HN 0.537 nan 8.270 nan 0.000 0.547 32 D N -1.180 119.193 120.400 -0.044 0.000 3.013 32 D HA -0.075 4.566 4.640 0.001 0.000 0.235 32 D C 1.215 177.486 176.300 -0.049 0.000 1.540 32 D CA 0.093 54.066 54.000 -0.045 0.000 1.303 32 D CB -0.460 40.327 40.800 -0.023 0.000 0.980 32 D HN 0.366 nan 8.370 nan 0.000 0.250 33 S N 0.074 115.756 115.700 -0.030 0.000 2.470 33 S HA -0.080 4.391 4.470 0.001 0.000 0.225 33 S C 1.187 175.771 174.600 -0.027 0.000 1.006 33 S CA 0.832 59.016 58.200 -0.028 0.000 0.934 33 S CB -0.548 62.643 63.200 -0.015 0.000 0.778 33 S HN 0.383 nan 8.310 nan 0.000 0.517 34 D N 1.179 121.565 120.400 -0.022 0.000 2.349 34 D HA -0.034 4.606 4.640 0.001 0.000 0.224 34 D C 1.695 177.959 176.300 -0.059 0.000 1.029 34 D CA -0.033 53.955 54.000 -0.021 0.000 0.879 34 D CB -0.546 40.261 40.800 0.012 0.000 0.906 34 D HN 0.470 nan 8.370 nan 0.000 0.528 35 R N 0.936 121.386 120.500 -0.083 0.000 2.105 35 R HA -0.135 4.206 4.340 0.001 0.000 0.239 35 R C 0.373 176.626 176.300 -0.079 0.000 1.135 35 R CA 1.355 57.379 56.100 -0.127 0.000 0.967 35 R CB -0.036 30.158 30.300 -0.177 0.000 0.861 35 R HN 0.001 nan 8.270 nan 0.000 0.442 36 D N -0.192 120.183 120.400 -0.041 0.000 2.352 36 D HA -0.026 4.615 4.640 0.001 0.000 0.232 36 D C 1.311 177.617 176.300 0.011 0.000 1.055 36 D CA 0.259 54.277 54.000 0.030 0.000 0.891 36 D CB -0.153 40.662 40.800 0.025 0.000 0.897 36 D HN 0.314 nan 8.370 nan 0.000 0.529 37 C N 0.688 119.956 119.300 -0.053 0.000 2.419 37 C HA 0.284 4.745 4.460 0.001 0.000 0.283 37 C C 1.500 176.424 174.990 -0.110 0.000 1.373 37 C CA 0.630 59.611 59.018 -0.061 0.000 1.781 37 C CB -1.133 26.586 27.740 -0.035 0.000 1.886 37 C HN 0.505 nan 8.230 nan 0.000 0.520 38 G N -0.285 108.376 108.800 -0.231 0.000 2.326 38 G HA2 0.408 4.369 3.960 0.001 0.000 0.478 38 G HA3 0.408 4.369 3.960 0.001 0.000 0.478 38 G C -1.082 173.229 174.900 -0.981 0.000 1.551 38 G CA -0.420 44.462 45.100 -0.363 0.000 0.946 38 G HN 0.548 nan 8.290 nan 0.000 0.671 39 F N -0.733 118.823 119.950 -0.658 0.000 2.711 39 F HA 0.853 5.381 4.527 0.001 0.000 0.313 39 F C -0.722 175.103 175.800 0.042 0.000 1.141 39 F CA -1.841 55.800 58.000 -0.598 0.000 0.941 39 F CB 0.716 39.533 39.000 -0.306 0.000 1.349 39 F HN 0.454 nan 8.300 nan 0.000 0.464 40 I N 2.276 123.049 120.570 0.338 0.000 2.474 40 I HA 0.311 4.482 4.170 0.001 0.000 0.287 40 I C 0.168 176.400 176.117 0.192 0.000 1.048 40 I CA -0.484 60.989 61.300 0.288 0.000 1.383 40 I CB 1.305 39.378 38.000 0.122 0.000 1.412 40 I HN 0.614 nan 8.210 nan 0.000 0.531 41 V N 7.908 127.797 119.914 -0.042 0.000 2.740 41 V HA 0.145 4.265 4.120 0.001 0.000 0.303 41 V C 0.626 176.619 176.094 -0.168 0.000 1.054 41 V CA 0.220 62.287 62.300 -0.387 0.000 1.106 41 V CB 0.347 31.422 31.823 -1.247 0.000 0.957 41 V HN 1.003 nan 8.190 nan 0.000 0.486 42 N N 1.778 120.395 118.700 -0.137 0.000 2.980 42 N HA -0.150 4.590 4.740 0.001 0.000 0.213 42 N C 0.380 175.836 175.510 -0.089 0.000 0.892 42 N CA 1.308 54.294 53.050 -0.106 0.000 1.025 42 N CB -1.613 36.816 38.487 -0.098 0.000 1.030 42 N HN 1.059 nan 8.380 nan 0.000 0.585 43 S N 0.867 116.535 115.700 -0.053 0.000 2.572 43 S HA 0.530 5.001 4.470 0.001 0.000 0.279 43 S C 0.524 175.034 174.600 -0.150 0.000 1.341 43 S CA -0.477 57.680 58.200 -0.072 0.000 1.043 43 S CB 1.134 64.353 63.200 0.031 0.000 0.887 43 S HN 0.249 nan 8.310 nan 0.000 0.516 44 I N 2.306 122.762 120.570 -0.190 0.000 2.359 44 I HA 0.275 4.446 4.170 0.001 0.000 0.294 44 I C 0.117 176.087 176.117 -0.245 0.000 0.987 44 I CA -0.707 60.465 61.300 -0.212 0.000 1.225 44 I CB 1.236 39.105 38.000 -0.218 0.000 1.366 44 I HN 0.618 nan 8.210 nan 0.000 0.466 45 N N 7.680 126.239 118.700 -0.234 0.000 2.408 45 N HA 0.302 5.042 4.740 0.001 0.000 0.257 45 N C -0.967 174.421 175.510 -0.202 0.000 1.064 45 N CA -0.093 52.818 53.050 -0.231 0.000 0.952 45 N CB 0.650 38.996 38.487 -0.236 0.000 1.093 45 N HN 0.395 nan 8.380 nan 0.000 0.490 46 M N 4.890 124.374 119.600 -0.193 0.000 2.065 46 M HA 0.315 4.796 4.480 0.001 0.000 0.308 46 M C -2.453 173.794 176.300 -0.090 0.000 0.939 46 M CA -1.921 53.281 55.300 -0.163 0.000 0.890 46 M CB 1.037 33.541 32.600 -0.161 0.000 1.383 46 M HN 0.181 nan 8.290 nan 0.000 0.381 47 P HA 0.069 nan 4.420 nan 0.000 0.260 47 P C 0.823 178.136 177.300 0.020 0.000 1.207 47 P CA 0.503 63.579 63.100 -0.040 0.000 0.780 47 P CB 0.458 32.130 31.700 -0.047 0.000 0.789 48 T N 3.187 117.781 114.554 0.065 0.000 2.778 48 T HA -0.194 4.156 4.350 0.001 0.000 0.269 48 T C 1.522 176.278 174.700 0.093 0.000 1.050 48 T CA 1.038 63.214 62.100 0.127 0.000 1.137 48 T CB -0.559 68.371 68.868 0.104 0.000 0.860 48 T HN 0.447 nan 8.240 nan 0.000 0.468 49 I N 1.021 121.622 120.570 0.050 0.000 2.928 49 I HA -0.088 4.083 4.170 0.001 0.000 0.266 49 I C 1.764 177.903 176.117 0.037 0.000 1.234 49 I CA 1.073 62.397 61.300 0.040 0.000 1.483 49 I CB 0.081 38.094 38.000 0.022 0.000 1.097 49 I HN 0.284 nan 8.210 nan 0.000 0.455 50 S N -1.814 113.905 115.700 0.031 0.000 2.649 50 S HA 0.187 4.658 4.470 0.001 0.000 0.246 50 S C 0.616 175.227 174.600 0.019 0.000 1.057 50 S CA -0.523 57.688 58.200 0.018 0.000 1.051 50 S CB -0.605 62.591 63.200 -0.007 0.000 1.018 50 S HN 0.277 nan 8.310 nan 0.000 0.569 51 C N 4.214 123.530 119.300 0.026 0.000 2.644 51 C HA 0.632 5.093 4.460 0.001 0.000 0.417 51 C C 1.349 176.400 174.990 0.101 0.000 1.304 51 C CA -0.075 58.917 59.018 -0.042 0.000 2.035 51 C CB -0.001 27.549 27.740 -0.316 0.000 2.673 51 C HN 0.717 nan 8.230 nan 0.000 0.602 52 T N -0.475 114.110 114.554 0.052 0.000 2.948 52 T HA 0.299 4.649 4.350 0.001 0.000 0.285 52 T C 0.935 175.775 174.700 0.234 0.000 1.019 52 T CA -0.513 61.665 62.100 0.131 0.000 1.013 52 T CB 1.065 69.969 68.868 0.059 0.000 1.117 52 T HN 0.770 nan 8.240 nan 0.000 0.533 53 E N 0.184 120.516 120.200 0.220 0.000 2.097 53 E HA -0.285 4.066 4.350 0.001 0.000 0.196 53 E C 1.862 178.585 176.600 0.204 0.000 1.000 53 E CA 1.865 58.407 56.400 0.236 0.000 0.804 53 E CB -0.077 29.690 29.700 0.113 0.000 0.740 53 E HN 0.851 nan 8.360 nan 0.000 0.454 54 E N -0.198 120.073 120.200 0.118 0.000 2.152 54 E HA -0.187 4.164 4.350 0.001 0.000 0.192 54 E C 2.094 178.733 176.600 0.064 0.000 0.983 54 E CA 0.824 57.272 56.400 0.080 0.000 0.818 54 E CB -0.065 29.663 29.700 0.046 0.000 0.758 54 E HN 0.371 nan 8.360 nan 0.000 0.467 55 M N -0.281 119.330 119.600 0.019 0.000 2.159 55 M HA -0.159 4.321 4.480 0.001 0.000 0.263 55 M C 1.720 177.985 176.300 -0.058 0.000 1.063 55 M CA 1.451 56.708 55.300 -0.072 0.000 1.110 55 M CB -0.237 32.247 32.600 -0.194 0.000 1.374 55 M HN 0.194 nan 8.290 nan 0.000 0.411 56 Y N 0.246 120.621 120.300 0.126 0.000 2.242 56 Y HA -0.170 4.381 4.550 0.001 0.000 0.291 56 Y C 2.300 178.319 175.900 0.199 0.000 1.137 56 Y CA 1.254 59.486 58.100 0.219 0.000 1.181 56 Y CB -0.368 38.216 38.460 0.208 0.000 0.989 56 Y HN 0.257 nan 8.280 nan 0.000 0.527 57 E N 0.327 120.678 120.200 0.251 0.000 2.085 57 E HA -0.263 4.088 4.350 0.001 0.000 0.194 57 E C 2.095 178.789 176.600 0.157 0.000 0.994 57 E CA 1.406 57.900 56.400 0.157 0.000 0.801 57 E CB -0.112 29.649 29.700 0.102 0.000 0.743 57 E HN 0.354 nan 8.360 nan 0.000 0.453 58 K N 0.799 121.277 120.400 0.130 0.000 2.103 58 K HA -0.082 4.238 4.320 0.001 0.000 0.204 58 K C 2.192 178.872 176.600 0.134 0.000 1.052 58 K CA 0.572 56.921 56.287 0.104 0.000 0.945 58 K CB 0.005 32.539 32.500 0.056 0.000 0.722 58 K HN 0.125 nan 8.250 nan 0.000 0.443 59 L N 0.545 121.872 121.223 0.173 0.000 2.093 59 L HA -0.102 4.239 4.340 0.001 0.000 0.208 59 L C 2.306 179.399 176.870 0.371 0.000 1.085 59 L CA 1.460 56.431 54.840 0.217 0.000 0.755 59 L CB -0.537 41.664 42.059 0.236 0.000 0.904 59 L HN 0.273 nan 8.230 nan 0.000 0.435 60 A N 0.492 123.579 122.820 0.445 0.000 1.908 60 A HA -0.311 4.009 4.320 0.001 0.000 0.218 60 A C 2.326 180.019 177.584 0.182 0.000 1.181 60 A CA 2.271 54.501 52.037 0.322 0.000 0.627 60 A CB -0.489 18.526 19.000 0.025 0.000 0.818 60 A HN 0.495 nan 8.150 nan 0.000 0.445 61 K N -1.055 119.461 120.400 0.193 0.000 2.025 61 K HA -0.100 4.221 4.320 0.001 0.000 0.207 61 K C 1.983 178.649 176.600 0.110 0.000 1.049 61 K CA 1.889 58.268 56.287 0.154 0.000 0.933 61 K CB -0.486 32.146 32.500 0.220 0.000 0.714 61 K HN 0.364 nan 8.250 nan 0.000 0.438 62 T N 1.817 116.438 114.554 0.112 0.000 2.720 62 T HA -0.122 4.228 4.350 0.001 0.000 0.268 62 T C 1.715 176.447 174.700 0.053 0.000 1.037 62 T CA 1.582 63.724 62.100 0.069 0.000 1.144 62 T CB -0.167 68.732 68.868 0.053 0.000 0.864 62 T HN 0.165 nan 8.240 nan 0.000 0.444 63 L N -0.360 120.922 121.223 0.099 0.000 2.156 63 L HA 0.034 4.375 4.340 0.001 0.000 0.208 63 L C 2.260 179.144 176.870 0.024 0.000 1.095 63 L CA 0.951 55.837 54.840 0.076 0.000 0.770 63 L CB -0.566 41.589 42.059 0.160 0.000 0.914 63 L HN 0.184 nan 8.230 nan 0.000 0.439 64 F N 1.541 121.402 119.950 -0.149 0.000 2.069 64 F HA -0.233 4.294 4.527 0.001 0.000 0.298 64 F C 2.451 178.144 175.800 -0.178 0.000 1.113 64 F CA 1.759 59.577 58.000 -0.305 0.000 1.214 64 F CB -0.181 38.284 39.000 -0.893 0.000 0.978 64 F HN 0.055 nan 8.300 nan 0.000 0.474 65 E N -0.216 119.921 120.200 -0.105 0.000 2.204 65 E HA -0.214 4.137 4.350 0.001 0.000 0.195 65 E C 1.544 178.052 176.600 -0.154 0.000 0.990 65 E CA 1.325 57.655 56.400 -0.116 0.000 0.821 65 E CB -0.335 29.386 29.700 0.035 0.000 0.750 65 E HN 0.637 nan 8.360 nan 0.000 0.477 66 E N 0.692 120.815 120.200 -0.129 0.000 2.476 66 E HA -0.003 4.347 4.350 0.001 0.000 0.191 66 E C -0.384 176.134 176.600 -0.137 0.000 1.064 66 E CA -0.076 56.261 56.400 -0.105 0.000 0.866 66 E CB -0.002 29.658 29.700 -0.066 0.000 0.952 66 E HN 0.080 nan 8.360 nan 0.000 0.492 67 K N 1.215 121.475 120.400 -0.233 0.000 3.077 67 K HA -0.182 4.138 4.320 0.001 0.000 0.264 67 K C -0.482 176.038 176.600 -0.134 0.000 1.008 67 K CA 0.572 56.713 56.287 -0.243 0.000 0.740 67 K CB -0.992 31.390 32.500 -0.196 0.000 1.273 67 K HN -0.021 nan 8.250 nan 0.000 0.477 68 K N 1.307 121.652 120.400 -0.092 0.000 2.382 68 K HA 0.012 4.333 4.320 0.001 0.000 0.275 68 K C 0.879 177.488 176.600 0.016 0.000 1.009 68 K CA 0.377 56.650 56.287 -0.023 0.000 0.970 68 K CB 0.568 33.072 32.500 0.006 0.000 0.934 68 K HN 0.337 nan 8.250 nan 0.000 0.479 69 E N 1.058 121.283 120.200 0.041 0.000 2.465 69 E HA 0.090 4.441 4.350 0.001 0.000 0.209 69 E C -0.349 176.349 176.600 0.164 0.000 0.951 69 E CA 0.071 56.525 56.400 0.090 0.000 0.997 69 E CB 0.385 30.122 29.700 0.062 0.000 1.025 69 E HN 0.190 nan 8.360 nan 0.000 0.500 70 L N 0.448 121.760 121.223 0.147 0.000 2.408 70 L HA 0.574 4.915 4.340 0.001 0.000 0.268 70 L C -0.975 176.002 176.870 0.178 0.000 0.986 70 L CA -0.781 54.202 54.840 0.239 0.000 0.820 70 L CB 2.166 44.280 42.059 0.091 0.000 1.303 70 L HN -0.143 nan 8.230 nan 0.000 0.411 71 A N 2.682 125.669 122.820 0.278 0.000 2.311 71 A HA 0.796 5.116 4.320 0.001 0.000 0.306 71 A C -1.044 176.679 177.584 0.232 0.000 1.189 71 A CA -0.541 51.563 52.037 0.112 0.000 0.791 71 A CB 1.198 20.222 19.000 0.040 0.000 1.172 71 A HN 0.387 nan 8.150 nan 0.000 0.481 72 V N 3.743 123.686 119.914 0.048 0.000 2.311 72 V HA 0.341 4.462 4.120 0.001 0.000 0.275 72 V C -0.839 175.249 176.094 -0.011 0.000 1.022 72 V CA -0.194 62.181 62.300 0.124 0.000 0.830 72 V CB 0.074 31.925 31.823 0.046 0.000 1.012 72 V HN 0.695 nan 8.190 nan 0.000 0.452 73 F N 4.764 124.716 119.950 0.003 0.000 2.396 73 F HA 0.622 5.149 4.527 0.001 0.000 0.343 73 F C 0.589 176.413 175.800 0.040 0.000 1.104 73 F CA -0.171 57.798 58.000 -0.051 0.000 1.161 73 F CB 0.849 39.783 39.000 -0.110 0.000 1.146 73 F HN 0.763 nan 8.300 nan 0.000 0.522 74 H N 0.365 119.489 119.070 0.089 0.000 2.985 74 H HA 0.753 5.309 4.556 0.001 0.000 0.360 74 H C -0.659 174.737 175.328 0.112 0.000 1.221 74 H CA -1.375 54.740 56.048 0.111 0.000 1.121 74 H CB 1.263 31.093 29.762 0.112 0.000 1.854 74 H HN 0.739 nan 8.280 nan 0.000 0.551 75 C N -0.288 119.154 119.300 0.237 0.000 4.318 75 C HA 0.927 5.387 4.460 0.001 0.000 0.283 75 C C 1.989 177.188 174.990 0.348 0.000 4.596 75 C CA 0.275 59.390 59.018 0.162 0.000 1.683 75 C CB 0.804 28.594 27.740 0.083 0.000 5.427 75 C HN 1.015 nan 8.230 nan 0.000 0.521 76 A N 0.063 123.027 122.820 0.240 0.000 1.855 76 A HA 0.090 4.410 4.320 0.001 0.000 0.213 76 A C 1.998 179.743 177.584 0.268 0.000 1.195 76 A CA 1.549 53.756 52.037 0.284 0.000 0.610 76 A CB -0.779 18.337 19.000 0.192 0.000 0.837 76 A HN 0.868 nan 8.150 nan 0.000 0.444 77 Q N -1.229 118.689 119.800 0.196 0.000 2.246 77 Q HA 0.220 4.561 4.340 0.001 0.000 0.222 77 Q C -0.115 175.986 176.000 0.167 0.000 0.851 77 Q CA 0.343 56.244 55.803 0.163 0.000 0.945 77 Q CB 0.847 29.654 28.738 0.116 0.000 1.122 77 Q HN 0.436 nan 8.270 nan 0.000 0.508 78 S N 0.617 116.428 115.700 0.184 0.000 3.614 78 S HA -0.172 4.299 4.470 0.001 0.000 0.360 78 S C 0.659 175.352 174.600 0.156 0.000 1.023 78 S CA 0.391 58.697 58.200 0.177 0.000 1.114 78 S CB -1.221 62.117 63.200 0.230 0.000 0.907 78 S HN 0.430 nan 8.310 nan 0.000 0.470 79 L N -1.609 119.687 121.223 0.121 0.000 2.388 79 L HA 0.140 4.481 4.340 0.001 0.000 0.209 79 L C 1.735 178.658 176.870 0.088 0.000 1.061 79 L CA 0.632 55.535 54.840 0.106 0.000 0.834 79 L CB 0.028 42.137 42.059 0.083 0.000 1.029 79 L HN 0.388 nan 8.230 nan 0.000 0.473 80 V N -1.155 118.803 119.914 0.073 0.000 3.134 80 V HA 0.066 4.187 4.120 0.001 0.000 0.222 80 V C 2.163 178.283 176.094 0.044 0.000 1.247 80 V CA 0.222 62.556 62.300 0.057 0.000 1.281 80 V CB 0.026 31.881 31.823 0.053 0.000 1.169 80 V HN 0.147 nan 8.190 nan 0.000 0.512 81 R N 0.835 121.365 120.500 0.051 0.000 2.075 81 R HA -0.003 4.337 4.340 0.001 0.000 0.232 81 R C 2.337 178.662 176.300 0.042 0.000 1.126 81 R CA 1.554 57.682 56.100 0.047 0.000 0.963 81 R CB -0.488 29.842 30.300 0.049 0.000 0.858 81 R HN 0.532 nan 8.270 nan 0.000 0.435 82 A N 1.825 124.670 122.820 0.042 0.000 1.873 82 A HA -0.033 4.288 4.320 0.001 0.000 0.215 82 A C -0.516 176.999 177.584 -0.115 0.000 1.186 82 A CA 0.871 52.932 52.037 0.041 0.000 0.616 82 A CB -1.288 17.760 19.000 0.080 0.000 0.823 82 A HN 0.176 nan 8.150 nan 0.000 0.442 83 P HA -0.161 nan 4.420 nan 0.000 0.217 83 P C 0.973 178.164 177.300 -0.181 0.000 1.150 83 P CA 1.442 64.308 63.100 -0.390 0.000 0.832 83 P CB -0.141 31.436 31.700 -0.206 0.000 0.787 84 K N -0.286 120.071 120.400 -0.072 0.000 2.057 84 K HA -0.040 4.281 4.320 0.001 0.000 0.207 84 K C 2.514 179.047 176.600 -0.111 0.000 1.049 84 K CA 1.616 57.871 56.287 -0.054 0.000 0.931 84 K CB -0.989 31.504 32.500 -0.010 0.000 0.714 84 K HN 0.157 nan 8.250 nan 0.000 0.440 85 G N 1.041 109.806 108.800 -0.058 0.000 2.422 85 G HA2 -0.212 3.748 3.960 0.001 0.000 0.218 85 G HA3 -0.212 3.748 3.960 0.001 0.000 0.218 85 G C 1.592 176.284 174.900 -0.346 0.000 1.140 85 G CA 0.836 45.938 45.100 0.004 0.000 0.775 85 G HN 0.337 nan 8.290 nan 0.000 0.545 86 A N 1.223 123.644 122.820 -0.664 0.000 1.930 86 A HA -0.045 4.276 4.320 0.001 0.000 0.217 86 A C 2.290 179.682 177.584 -0.321 0.000 1.175 86 A CA 1.653 53.102 52.037 -0.980 0.000 0.627 86 A CB -0.362 18.126 19.000 -0.854 0.000 0.815 86 A HN 0.321 nan 8.150 nan 0.000 0.443 87 N N 0.040 118.657 118.700 -0.138 0.000 2.084 87 N HA -0.136 4.605 4.740 0.001 0.000 0.190 87 N C 1.864 177.270 175.510 -0.174 0.000 1.030 87 N CA 1.448 54.460 53.050 -0.064 0.000 0.849 87 N CB -0.427 38.046 38.487 -0.024 0.000 1.012 87 N HN 0.519 nan 8.380 nan 0.000 0.423 88 R N -0.192 120.125 120.500 -0.305 0.000 2.091 88 R HA -0.101 4.239 4.340 0.001 0.000 0.238 88 R C 2.102 178.185 176.300 -0.361 0.000 1.136 88 R CA 1.104 56.916 56.100 -0.481 0.000 0.959 88 R CB -0.499 29.171 30.300 -1.050 0.000 0.856 88 R HN 0.219 nan 8.270 nan 0.000 0.437 89 F N 1.362 121.080 119.950 -0.386 0.000 2.146 89 F HA -0.091 4.437 4.527 0.001 0.000 0.298 89 F C 2.240 178.019 175.800 -0.035 0.000 1.096 89 F CA 1.274 59.249 58.000 -0.041 0.000 1.275 89 F CB -0.352 38.718 39.000 0.116 0.000 1.008 89 F HN -0.026 nan 8.300 nan 0.000 0.480 90 A N 0.363 123.112 122.820 -0.118 0.000 1.902 90 A HA -0.115 4.206 4.320 0.001 0.000 0.217 90 A C 2.065 179.530 177.584 -0.198 0.000 1.181 90 A CA 1.555 53.486 52.037 -0.176 0.000 0.623 90 A CB -1.043 17.914 19.000 -0.072 0.000 0.818 90 A HN 0.397 nan 8.150 nan 0.000 0.443 91 L N -0.484 120.639 121.223 -0.166 0.000 2.056 91 L HA -0.081 4.260 4.340 0.001 0.000 0.207 91 L C 2.962 179.745 176.870 -0.146 0.000 1.078 91 L CA 1.806 56.561 54.840 -0.141 0.000 0.749 91 L CB -1.500 40.481 42.059 -0.129 0.000 0.901 91 L HN 0.423 nan 8.230 nan 0.000 0.433 92 A N -1.258 121.467 122.820 -0.160 0.000 1.902 92 A HA -0.256 4.065 4.320 0.001 0.000 0.217 92 A C 2.223 179.711 177.584 -0.160 0.000 1.181 92 A CA 1.558 53.528 52.037 -0.113 0.000 0.623 92 A CB -0.461 18.514 19.000 -0.041 0.000 0.818 92 A HN 0.511 nan 8.150 nan 0.000 0.443 93 Q N -0.841 118.790 119.800 -0.281 0.000 2.096 93 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 93 Q C 2.220 178.129 176.000 -0.152 0.000 0.982 93 Q CA 1.947 57.627 55.803 -0.204 0.000 0.850 93 Q CB -0.161 28.398 28.738 -0.298 0.000 0.901 93 Q HN 0.748 nan 8.270 nan 0.000 0.422 94 K N 1.128 121.436 120.400 -0.153 0.000 2.103 94 K HA -0.169 4.152 4.320 0.001 0.000 0.204 94 K C 2.023 178.537 176.600 -0.144 0.000 1.052 94 K CA 1.220 57.427 56.287 -0.132 0.000 0.945 94 K CB 0.024 32.458 32.500 -0.111 0.000 0.722 94 K HN -0.068 nan 8.250 nan 0.000 0.443 95 K N 0.612 120.931 120.400 -0.134 0.000 2.097 95 K HA -0.103 4.218 4.320 0.001 0.000 0.206 95 K C 1.705 178.201 176.600 -0.173 0.000 1.049 95 K CA 1.266 57.478 56.287 -0.125 0.000 0.933 95 K CB 0.030 32.474 32.500 -0.094 0.000 0.717 95 K HN 0.201 nan 8.250 nan 0.000 0.442 96 L N -0.833 120.250 121.223 -0.233 0.000 2.529 96 L HA 0.176 4.517 4.340 0.001 0.000 0.223 96 L C 1.062 177.574 176.870 -0.597 0.000 1.113 96 L CA 0.491 55.108 54.840 -0.373 0.000 0.861 96 L CB 0.317 42.153 42.059 -0.372 0.000 1.012 96 L HN 0.618 nan 8.230 nan 0.000 0.461 97 G N -0.779 107.744 108.800 -0.462 0.000 2.131 97 G HA2 -0.274 3.687 3.960 0.001 0.000 0.223 97 G HA3 -0.274 3.687 3.960 0.001 0.000 0.223 97 G C -0.129 174.497 174.900 -0.457 0.000 0.990 97 G CA -0.433 44.411 45.100 -0.426 0.000 0.671 97 G HN 0.295 nan 8.290 nan 0.000 0.521 98 Y N -1.116 119.052 120.300 -0.219 0.000 2.453 98 Y HA 0.519 5.070 4.550 0.001 0.000 0.326 98 Y C 1.398 177.240 175.900 -0.097 0.000 1.186 98 Y CA -0.513 57.465 58.100 -0.205 0.000 1.200 98 Y CB 1.843 40.162 38.460 -0.235 0.000 1.247 98 Y HN 0.370 nan 8.280 nan 0.000 0.482 99 V N -1.712 118.307 119.914 0.174 0.000 3.411 99 V HA 0.354 4.475 4.120 0.001 0.000 0.287 99 V C -0.649 175.548 176.094 0.171 0.000 1.543 99 V CA -0.144 62.228 62.300 0.119 0.000 1.028 99 V CB 0.325 32.193 31.823 0.076 0.000 0.840 99 V HN 0.445 nan 8.190 nan 0.000 0.435 100 L N 2.843 124.220 121.223 0.257 0.000 2.346 100 L HA 0.779 5.120 4.340 0.001 0.000 0.274 100 L C -2.511 174.532 176.870 0.289 0.000 1.007 100 L CA -2.451 52.542 54.840 0.255 0.000 0.818 100 L CB 2.111 44.313 42.059 0.239 0.000 1.284 100 L HN -0.007 nan 8.230 nan 0.000 0.424 101 P HA 0.137 nan 4.420 nan 0.000 0.269 101 P C -0.815 176.663 177.300 0.297 0.000 1.215 101 P CA -0.395 62.865 63.100 0.267 0.000 0.780 101 P CB 0.686 32.546 31.700 0.267 0.000 0.898 102 A N 2.666 125.636 122.820 0.251 0.000 2.406 102 A HA 0.363 4.684 4.320 0.001 0.000 0.243 102 A C -0.061 177.633 177.584 0.183 0.000 1.082 102 A CA -0.254 51.885 52.037 0.170 0.000 0.786 102 A CB 0.003 19.093 19.000 0.151 0.000 1.029 102 A HN 0.385 nan 8.150 nan 0.000 0.495 103 V N 1.552 121.434 119.914 -0.053 0.000 2.448 103 V HA 0.498 4.618 4.120 0.001 0.000 0.295 103 V C -1.023 174.930 176.094 -0.236 0.000 1.025 103 V CA -0.194 62.161 62.300 0.092 0.000 0.859 103 V CB 0.636 32.571 31.823 0.188 0.000 0.988 103 V HN 0.773 nan 8.190 nan 0.000 0.431 104 Y N 2.267 122.696 120.300 0.215 0.000 2.570 104 Y HA 0.712 5.262 4.550 0.001 0.000 0.345 104 Y C -0.156 175.779 175.900 0.058 0.000 1.014 104 Y CA -1.132 57.042 58.100 0.123 0.000 1.063 104 Y CB 2.320 40.848 38.460 0.113 0.000 1.272 104 Y HN 0.320 nan 8.280 nan 0.000 0.477 105 V N 3.223 123.150 119.914 0.023 0.000 2.384 105 V HA 0.235 4.356 4.120 0.001 0.000 0.287 105 V C -0.714 175.475 176.094 0.158 0.000 1.020 105 V CA -0.846 61.400 62.300 -0.090 0.000 0.850 105 V CB 1.581 33.046 31.823 -0.596 0.000 0.987 105 V HN 0.535 nan 8.190 nan 0.000 0.436 106 L N 6.135 127.490 121.223 0.221 0.000 2.530 106 L HA 0.307 4.648 4.340 0.001 0.000 0.273 106 L C 0.661 177.714 176.870 0.306 0.000 1.141 106 L CA 0.180 55.165 54.840 0.242 0.000 0.905 106 L CB 0.053 42.217 42.059 0.175 0.000 1.202 106 L HN 0.650 nan 8.230 nan 0.000 0.473 107 R N 4.557 125.269 120.500 0.354 0.000 2.486 107 R HA 0.341 4.681 4.340 0.001 0.000 0.303 107 R C 1.256 177.673 176.300 0.196 0.000 0.958 107 R CA 1.258 57.529 56.100 0.285 0.000 1.077 107 R CB -0.241 30.165 30.300 0.176 0.000 0.921 107 R HN 0.962 nan 8.270 nan 0.000 0.406 108 G N 2.065 110.967 108.800 0.171 0.000 2.176 108 G HA2 -0.213 3.747 3.960 0.001 0.000 0.253 108 G HA3 -0.213 3.747 3.960 0.001 0.000 0.253 108 G C 0.818 175.828 174.900 0.184 0.000 0.979 108 G CA 0.062 45.245 45.100 0.138 0.000 0.641 108 G HN 1.420 nan 8.290 nan 0.000 0.530 109 G N -0.975 107.963 108.800 0.230 0.000 2.641 109 G HA2 -0.262 3.698 3.960 0.001 0.000 0.254 109 G HA3 -0.262 3.698 3.960 0.001 0.000 0.254 109 G C 1.024 176.102 174.900 0.296 0.000 1.315 109 G CA 0.765 46.040 45.100 0.292 0.000 0.907 109 G HN 1.416 nan 8.290 nan 0.000 0.572 110 W N 0.847 122.250 121.300 0.172 0.000 2.338 110 W HA -0.120 4.541 4.660 0.001 0.000 0.304 110 W C 2.271 178.953 176.519 0.272 0.000 1.212 110 W CA 2.345 59.792 57.345 0.170 0.000 1.264 110 W CB -0.192 29.389 29.460 0.201 0.000 1.142 110 W HN 0.841 nan 8.180 nan 0.000 0.512 111 E N 0.444 120.789 120.200 0.241 0.000 2.058 111 E HA -0.223 4.128 4.350 0.001 0.000 0.194 111 E C 2.432 179.068 176.600 0.060 0.000 0.997 111 E CA 1.822 58.293 56.400 0.119 0.000 0.801 111 E CB -0.571 29.225 29.700 0.161 0.000 0.746 111 E HN 0.259 nan 8.360 nan 0.000 0.450 112 A N 0.587 123.464 122.820 0.096 0.000 1.969 112 A HA -0.152 4.169 4.320 0.001 0.000 0.218 112 A C 1.942 179.573 177.584 0.078 0.000 1.169 112 A CA 0.876 52.967 52.037 0.090 0.000 0.635 112 A CB -0.567 18.496 19.000 0.104 0.000 0.810 112 A HN 0.317 nan 8.150 nan 0.000 0.445 113 F N -1.091 118.807 119.950 -0.085 0.000 2.113 113 F HA -0.133 4.395 4.527 0.001 0.000 0.297 113 F C 2.105 177.773 175.800 -0.220 0.000 1.103 113 F CA 1.764 59.699 58.000 -0.108 0.000 1.248 113 F CB -0.531 38.364 39.000 -0.175 0.000 0.999 113 F HN 0.343 nan 8.300 nan 0.000 0.475 114 Y N -0.277 119.660 120.300 -0.604 0.000 2.200 114 Y HA -0.225 4.326 4.550 0.002 0.000 0.290 114 Y C 2.774 178.461 175.900 -0.355 0.000 1.137 114 Y CA 2.190 59.893 58.100 -0.662 0.000 1.163 114 Y CB -0.795 37.132 38.460 -0.889 0.000 0.988 114 Y HN 0.279 nan 8.280 nan 0.000 0.518 115 H N -0.358 118.594 119.070 -0.197 0.000 2.352 115 H HA -0.252 4.305 4.556 0.001 0.000 0.299 115 H C 2.300 177.427 175.328 -0.335 0.000 1.097 115 H CA 2.526 58.461 56.048 -0.188 0.000 1.311 115 H CB -0.265 29.436 29.762 -0.102 0.000 1.377 115 H HN 0.447 nan 8.280 nan 0.000 0.504 116 M N -1.359 117.989 119.600 -0.420 0.000 2.236 116 M HA -0.099 4.382 4.480 0.001 0.000 0.266 116 M C 0.867 176.589 176.300 -0.963 0.000 1.070 116 M CA 1.608 56.504 55.300 -0.674 0.000 1.137 116 M CB 0.253 32.470 32.600 -0.639 0.000 1.378 116 M HN 0.351 nan 8.290 nan 0.000 0.426 117 Y N -1.569 118.343 120.300 -0.646 0.000 2.453 117 Y HA 0.335 4.886 4.550 0.001 0.000 0.247 117 Y C 2.089 177.569 175.900 -0.700 0.000 1.124 117 Y CA 0.139 57.853 58.100 -0.644 0.000 1.243 117 Y CB 0.057 38.031 38.460 -0.810 0.000 1.213 117 Y HN 0.270 nan 8.280 nan 0.000 0.523 118 G N 0.683 108.952 108.800 -0.885 0.000 2.448 118 G HA2 -0.273 3.688 3.960 0.001 0.000 0.219 118 G HA3 -0.273 3.688 3.960 0.001 0.000 0.219 118 G C 1.057 175.587 174.900 -0.616 0.000 1.127 118 G CA 1.553 45.914 45.100 -1.231 0.000 0.766 118 G HN 0.482 nan 8.290 nan 0.000 0.552 119 D N -0.867 119.253 120.400 -0.466 0.000 2.360 119 D HA 0.100 4.741 4.640 0.001 0.000 0.210 119 D C 1.636 177.813 176.300 -0.205 0.000 1.047 119 D CA 0.150 53.983 54.000 -0.279 0.000 0.854 119 D CB 0.311 40.973 40.800 -0.230 0.000 0.936 119 D HN 0.197 nan 8.370 nan 0.000 0.514 120 V N -0.521 119.270 119.914 -0.206 0.000 3.539 120 V HA 0.288 4.409 4.120 0.001 0.000 0.262 120 V C -0.031 176.018 176.094 -0.074 0.000 1.381 120 V CA 0.003 62.227 62.300 -0.125 0.000 1.060 120 V CB 0.153 31.900 31.823 -0.128 0.000 0.842 120 V HN -0.007 nan 8.190 nan 0.000 0.445 121 R N 1.103 121.552 120.500 -0.086 0.000 2.782 121 R HA 0.316 4.657 4.340 0.001 0.000 0.293 121 R C -2.193 174.057 176.300 -0.083 0.000 1.333 121 R CA -1.339 54.720 56.100 -0.069 0.000 1.479 121 R CB 0.494 30.744 30.300 -0.084 0.000 1.306 121 R HN 0.381 nan 8.270 nan 0.000 0.654 122 P HA -0.141 nan 4.420 nan 0.000 0.228 122 P C 0.471 177.737 177.300 -0.058 0.000 1.151 122 P CA 1.032 64.094 63.100 -0.065 0.000 0.770 122 P CB 0.243 31.902 31.700 -0.068 0.000 0.786 123 D N -0.050 120.328 120.400 -0.036 0.000 2.312 123 D HA -0.101 4.539 4.640 0.001 0.000 0.211 123 D C 1.802 178.156 176.300 0.090 0.000 0.964 123 D CA 0.636 54.631 54.000 -0.008 0.000 0.877 123 D CB -0.849 39.961 40.800 0.016 0.000 0.924 123 D HN 0.273 nan 8.370 nan 0.000 0.515 124 L N -0.930 120.360 121.223 0.112 0.000 2.509 124 L HA 0.117 4.457 4.340 0.001 0.000 0.222 124 L C 0.574 177.676 176.870 0.387 0.000 1.123 124 L CA 0.252 55.241 54.840 0.248 0.000 0.856 124 L CB -0.030 42.148 42.059 0.198 0.000 0.985 124 L HN -0.076 nan 8.230 nan 0.000 0.456 125 M N -0.358 119.398 119.600 0.260 0.000 2.205 125 M HA 0.362 4.843 4.480 0.001 0.000 0.344 125 M C -1.070 175.269 176.300 0.065 0.000 1.085 125 M CA -0.594 54.923 55.300 0.362 0.000 1.001 125 M CB 1.051 33.864 32.600 0.355 0.000 1.626 125 M HN -0.205 nan 8.290 nan 0.000 0.442 126 Y N 1.231 121.406 120.300 -0.208 0.000 2.509 126 Y HA 0.782 5.332 4.550 0.001 0.000 0.341 126 Y C 0.250 175.672 175.900 -0.798 0.000 1.038 126 Y CA -0.981 56.809 58.100 -0.516 0.000 1.089 126 Y CB 1.964 40.016 38.460 -0.681 0.000 1.241 126 Y HN 0.539 nan 8.280 nan 0.000 0.468 127 V N -1.103 118.612 119.914 -0.333 0.000 3.181 127 V HA 0.682 4.803 4.120 0.001 0.000 0.308 127 V C -1.384 174.777 176.094 0.111 0.000 1.214 127 V CA -1.543 60.677 62.300 -0.133 0.000 1.053 127 V CB 2.277 34.068 31.823 -0.052 0.000 1.069 127 V HN 0.669 nan 8.190 nan 0.000 0.441 128 K N 1.979 122.505 120.400 0.209 0.000 2.185 128 K HA 0.692 5.013 4.320 0.001 0.000 0.269 128 K C -1.306 175.351 176.600 0.095 0.000 0.987 128 K CA -0.522 55.875 56.287 0.183 0.000 0.865 128 K CB 1.834 34.439 32.500 0.174 0.000 1.090 128 K HN 0.664 nan 8.250 nan 0.000 0.450 129 L N 2.545 123.811 121.223 0.072 0.000 2.385 129 L HA 0.547 4.888 4.340 0.001 0.000 0.273 129 L C -0.105 176.786 176.870 0.035 0.000 0.990 129 L CA 0.165 55.030 54.840 0.042 0.000 0.821 129 L CB 1.492 43.568 42.059 0.028 0.000 1.279 129 L HN 0.919 nan 8.230 nan 0.000 0.412 130 G N 4.853 113.669 108.800 0.027 0.000 2.795 130 G HA2 -0.176 3.784 3.960 0.001 0.000 0.664 130 G HA3 -0.176 3.784 3.960 0.001 0.000 0.664 130 G C -2.078 172.834 174.900 0.019 0.000 1.381 130 G CA -0.472 44.640 45.100 0.021 0.000 0.853 130 G HN 0.519 nan 8.290 nan 0.000 0.545 131 P HA -0.230 nan 4.420 nan 0.000 0.224 131 P C 1.183 178.490 177.300 0.012 0.000 1.130 131 P CA 2.451 65.558 63.100 0.011 0.000 0.976 131 P CB -0.111 31.595 31.700 0.010 0.000 0.781 132 E N -1.139 119.070 120.200 0.015 0.000 2.479 132 E HA 0.035 4.386 4.350 0.001 0.000 0.193 132 E C 0.028 176.640 176.600 0.019 0.000 1.049 132 E CA -0.141 56.268 56.400 0.014 0.000 0.870 132 E CB -0.243 29.466 29.700 0.014 0.000 0.944 132 E HN 0.305 nan 8.360 nan 0.000 0.492 133 Q N 0.581 120.397 119.800 0.026 0.000 2.460 133 Q HA -0.210 4.131 4.340 0.001 0.000 0.311 133 Q C -0.769 175.264 176.000 0.056 0.000 1.396 133 Q CA 0.637 56.463 55.803 0.038 0.000 0.838 133 Q CB -1.427 27.325 28.738 0.023 0.000 1.140 133 Q HN 0.258 nan 8.270 nan 0.000 0.415 134 K N 0.624 121.060 120.400 0.060 0.000 2.174 134 K HA 0.354 4.674 4.320 0.001 0.000 0.275 134 K C 0.055 176.724 176.600 0.115 0.000 1.015 134 K CA -0.767 55.564 56.287 0.073 0.000 0.933 134 K CB 0.661 33.194 32.500 0.055 0.000 1.025 134 K HN 0.011 nan 8.250 nan 0.000 0.463 135 L N 3.607 124.922 121.223 0.154 0.000 2.426 135 L HA 0.394 4.735 4.340 0.001 0.000 0.271 135 L C -0.017 176.983 176.870 0.217 0.000 1.169 135 L CA 0.289 55.281 54.840 0.253 0.000 0.836 135 L CB 0.238 42.477 42.059 0.299 0.000 1.112 135 L HN 0.594 nan 8.230 nan 0.000 0.465 136 I N 0.918 121.599 120.570 0.185 0.000 2.743 136 I HA 0.291 4.462 4.170 0.001 0.000 0.292 136 I C -0.199 175.691 176.117 -0.378 0.000 1.343 136 I CA -0.325 60.969 61.300 -0.011 0.000 1.038 136 I CB 2.016 40.000 38.000 -0.027 0.000 1.311 136 I HN 0.697 nan 8.210 nan 0.000 0.426 137 S N 4.365 119.598 115.700 -0.778 0.000 2.579 137 S HA 0.201 4.671 4.470 0.001 0.000 0.275 137 S C 0.694 175.040 174.600 -0.424 0.000 1.345 137 S CA -0.110 57.487 58.200 -1.004 0.000 1.031 137 S CB 1.333 64.043 63.200 -0.817 0.000 0.892 137 S HN 0.799 nan 8.310 nan 0.000 0.529 138 E N 0.610 120.630 120.200 -0.300 0.000 2.208 138 E HA -0.150 4.201 4.350 0.001 0.000 0.193 138 E C 1.872 178.407 176.600 -0.108 0.000 0.988 138 E CA 0.954 57.278 56.400 -0.126 0.000 0.828 138 E CB -0.055 29.637 29.700 -0.013 0.000 0.763 138 E HN 0.910 nan 8.360 nan 0.000 0.478 139 E N 1.183 121.304 120.200 -0.131 0.000 2.023 139 E HA -0.240 4.110 4.350 0.001 0.000 0.196 139 E C 1.405 177.953 176.600 -0.086 0.000 1.003 139 E CA 1.653 57.997 56.400 -0.094 0.000 0.809 139 E CB 0.115 29.762 29.700 -0.087 0.000 0.755 139 E HN 0.103 nan 8.360 nan 0.000 0.449 140 D N 0.295 120.630 120.400 -0.108 0.000 2.144 140 D HA -0.150 4.491 4.640 0.001 0.000 0.199 140 D C 1.923 178.183 176.300 -0.066 0.000 0.984 140 D CA 0.498 54.452 54.000 -0.077 0.000 0.834 140 D CB -0.233 40.520 40.800 -0.078 0.000 0.955 140 D HN 0.167 nan 8.370 nan 0.000 0.465 141 L N 1.190 122.364 121.223 -0.082 0.000 2.046 141 L HA -0.123 4.218 4.340 0.001 0.000 0.208 141 L C 1.709 178.550 176.870 -0.048 0.000 1.077 141 L CA 1.522 56.327 54.840 -0.058 0.000 0.747 141 L CB -0.802 41.221 42.059 -0.060 0.000 0.896 141 L HN -0.048 nan 8.230 nan 0.000 0.432 142 N N -1.097 117.571 118.700 -0.052 0.000 2.142 142 N HA -0.122 4.619 4.740 0.001 0.000 0.186 142 N C 1.950 177.431 175.510 -0.047 0.000 1.023 142 N CA 1.438 54.459 53.050 -0.048 0.000 0.852 142 N CB -0.345 38.113 38.487 -0.048 0.000 0.998 142 N HN 0.240 nan 8.380 nan 0.000 0.424 143 S N 0.812 116.486 115.700 -0.043 0.000 2.359 143 S HA -0.111 4.360 4.470 0.001 0.000 0.224 143 S C 2.063 176.645 174.600 -0.030 0.000 1.035 143 S CA 1.306 59.486 58.200 -0.033 0.000 1.018 143 S CB -0.384 62.799 63.200 -0.028 0.000 0.876 143 S HN 0.519 nan 8.310 nan 0.000 0.448 144 A N 0.904 123.707 122.820 -0.029 0.000 1.933 144 A HA -0.033 4.288 4.320 0.001 0.000 0.218 144 A C 2.324 179.891 177.584 -0.028 0.000 1.175 144 A CA 1.436 53.460 52.037 -0.021 0.000 0.628 144 A CB -0.806 18.184 19.000 -0.018 0.000 0.814 144 A HN 0.353 nan 8.150 nan 0.000 0.444 145 V N 0.778 120.666 119.914 -0.043 0.000 2.427 145 V HA -0.129 3.992 4.120 0.001 0.000 0.248 145 V C 0.308 176.334 176.094 -0.114 0.000 1.051 145 V CA 1.223 63.484 62.300 -0.065 0.000 1.048 145 V CB -0.796 30.988 31.823 -0.065 0.000 0.666 145 V HN 0.421 nan 8.190 nan 0.000 0.456 146 D N 0.221 120.559 120.400 -0.103 0.000 2.363 146 D HA 0.077 4.717 4.640 0.001 0.000 0.263 146 D C 0.674 176.927 176.300 -0.079 0.000 1.258 146 D CA 0.145 54.062 54.000 -0.139 0.000 0.907 146 D CB -0.044 40.712 40.800 -0.074 0.000 1.107 146 D HN 0.382 nan 8.370 nan 0.000 0.495 147 H N 0.000 119.066 119.070 -0.006 0.000 2.539 147 H HA 0.000 4.557 4.556 0.001 0.000 0.296 147 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 147 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496