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 2gjv_1_F DATA FIRST_RESID -1 DATA SEQUENCE NAMETLSVIH TVANRLRELN PDMDIHISST DAKVYIPTGQ QVTVLIHYCG DATA SEQUENCE SVFAEPENTD ATVQKQLIRI SATVIVPQIS DAINALDRLR RSLGGIELPD DATA SEQUENCE CDRPLWLESE KYIGDAANFC RYALDMTAST LFIAEQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.496 175.510 -0.023 0.000 1.280 -1 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 -1 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 0 A N 1.996 124.803 122.820 -0.021 0.000 2.322 0 A HA 0.519 4.839 4.320 0.000 0.000 0.269 0 A C 0.727 178.312 177.584 0.002 0.000 1.094 0 A CA -0.371 51.660 52.037 -0.010 0.000 0.807 0 A CB 0.513 19.509 19.000 -0.006 0.000 1.047 0 A HN 0.686 nan 8.150 nan 0.000 0.487 1 M N 1.227 120.835 119.600 0.014 0.000 2.245 1 M HA 0.125 4.605 4.480 0.000 0.000 0.344 1 M C -0.468 175.827 176.300 -0.009 0.000 1.170 1 M CA 0.749 56.048 55.300 -0.002 0.000 1.135 1 M CB 0.109 32.707 32.600 -0.003 0.000 1.574 1 M HN 0.720 nan 8.290 nan 0.000 0.452 2 E N 3.267 123.446 120.200 -0.035 0.000 2.092 2 E HA 0.178 4.528 4.350 0.000 0.000 0.271 2 E C 0.496 177.029 176.600 -0.112 0.000 0.919 2 E CA -0.450 55.917 56.400 -0.054 0.000 0.760 2 E CB 1.229 30.908 29.700 -0.035 0.000 1.106 2 E HN 0.723 nan 8.360 nan 0.000 0.408 3 T N 2.600 117.052 114.554 -0.170 0.000 2.665 3 T HA -0.206 4.144 4.350 0.000 0.000 0.268 3 T C 1.669 176.180 174.700 -0.314 0.000 1.035 3 T CA 0.926 62.843 62.100 -0.305 0.000 1.151 3 T CB -0.049 68.517 68.868 -0.504 0.000 0.862 3 T HN 0.278 nan 8.240 nan 0.000 0.438 4 L N 1.308 122.362 121.223 -0.282 0.000 2.079 4 L HA -0.061 4.279 4.340 0.000 0.000 0.210 4 L C 2.486 179.103 176.870 -0.420 0.000 1.081 4 L CA 1.586 56.200 54.840 -0.377 0.000 0.752 4 L CB -0.931 40.947 42.059 -0.301 0.000 0.896 4 L HN 0.122 nan 8.230 nan 0.000 0.433 5 S N -1.294 114.299 115.700 -0.178 0.000 2.383 5 S HA -0.173 4.297 4.470 0.000 0.000 0.229 5 S C 1.977 176.544 174.600 -0.056 0.000 1.030 5 S CA 1.410 59.585 58.200 -0.041 0.000 1.002 5 S CB -0.429 62.768 63.200 -0.005 0.000 0.829 5 S HN 0.356 nan 8.310 nan 0.000 0.467 6 V N 2.331 122.180 119.914 -0.108 0.000 2.343 6 V HA -0.145 3.975 4.120 0.000 0.000 0.247 6 V C 2.150 178.197 176.094 -0.078 0.000 1.051 6 V CA 1.231 63.480 62.300 -0.085 0.000 1.036 6 V CB -0.610 31.149 31.823 -0.106 0.000 0.654 6 V HN 0.431 nan 8.190 nan 0.000 0.451 7 I N -0.439 120.044 120.570 -0.146 0.000 2.252 7 I HA -0.175 3.995 4.170 0.000 0.000 0.245 7 I C 2.492 178.584 176.117 -0.043 0.000 1.102 7 I CA 1.653 62.882 61.300 -0.119 0.000 1.385 7 I CB -1.686 36.195 38.000 -0.198 0.000 1.064 7 I HN 0.378 nan 8.210 nan 0.000 0.414 8 H N 0.892 119.947 119.070 -0.025 0.000 2.353 8 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 8 H C 2.328 177.647 175.328 -0.015 0.000 1.090 8 H CA 1.894 57.931 56.048 -0.018 0.000 1.327 8 H CB -0.820 28.931 29.762 -0.019 0.000 1.383 8 H HN 0.266 nan 8.280 nan 0.000 0.508 9 T N 0.885 115.501 114.554 0.103 0.000 2.684 9 T HA -0.108 4.242 4.350 0.000 0.000 0.267 9 T C 2.462 177.184 174.700 0.037 0.000 1.036 9 T CA 1.451 63.582 62.100 0.051 0.000 1.148 9 T CB -0.512 68.372 68.868 0.026 0.000 0.863 9 T HN 0.075 nan 8.240 nan 0.000 0.436 10 V N 1.669 121.601 119.914 0.029 0.000 2.287 10 V HA -0.207 3.913 4.120 0.000 0.000 0.248 10 V C 2.879 178.992 176.094 0.031 0.000 1.053 10 V CA 1.842 64.158 62.300 0.027 0.000 1.027 10 V CB -1.235 30.602 31.823 0.023 0.000 0.646 10 V HN 0.550 nan 8.190 nan 0.000 0.447 11 A N 0.054 122.899 122.820 0.043 0.000 1.877 11 A HA -0.285 4.035 4.320 0.000 0.000 0.216 11 A C 2.228 179.825 177.584 0.023 0.000 1.186 11 A CA 2.130 54.190 52.037 0.038 0.000 0.620 11 A CB -0.835 18.205 19.000 0.067 0.000 0.822 11 A HN 0.624 nan 8.150 nan 0.000 0.443 12 N N -0.595 118.123 118.700 0.030 0.000 2.142 12 N HA -0.216 4.524 4.740 0.000 0.000 0.186 12 N C 2.019 177.533 175.510 0.007 0.000 1.023 12 N CA 1.558 54.615 53.050 0.010 0.000 0.852 12 N CB -0.160 38.333 38.487 0.009 0.000 0.998 12 N HN 0.355 nan 8.380 nan 0.000 0.424 13 R N 1.335 121.843 120.500 0.013 0.000 2.083 13 R HA 0.029 4.369 4.340 0.000 0.000 0.237 13 R C 2.398 178.703 176.300 0.008 0.000 1.137 13 R CA 1.074 57.181 56.100 0.012 0.000 0.951 13 R CB -0.853 29.457 30.300 0.016 0.000 0.851 13 R HN 0.281 nan 8.270 nan 0.000 0.434 14 L N 0.009 121.238 121.223 0.009 0.000 2.046 14 L HA -0.179 4.161 4.340 0.000 0.000 0.208 14 L C 2.613 179.480 176.870 -0.004 0.000 1.077 14 L CA 1.746 56.589 54.840 0.004 0.000 0.747 14 L CB -0.340 41.722 42.059 0.005 0.000 0.896 14 L HN 0.278 nan 8.230 nan 0.000 0.432 15 R N -0.225 120.269 120.500 -0.010 0.000 2.073 15 R HA -0.165 4.175 4.340 0.000 0.000 0.234 15 R C 2.111 178.405 176.300 -0.011 0.000 1.134 15 R CA 1.403 57.492 56.100 -0.018 0.000 0.952 15 R CB -0.326 29.958 30.300 -0.026 0.000 0.850 15 R HN 0.458 nan 8.270 nan 0.000 0.433 16 E N 0.695 120.891 120.200 -0.007 0.000 2.118 16 E HA -0.167 4.183 4.350 0.000 0.000 0.195 16 E C 1.928 178.527 176.600 -0.002 0.000 0.992 16 E CA 1.058 57.456 56.400 -0.005 0.000 0.804 16 E CB -0.021 29.677 29.700 -0.002 0.000 0.741 16 E HN 0.341 nan 8.360 nan 0.000 0.458 17 L N 0.316 121.539 121.223 0.001 0.000 2.509 17 L HA 0.066 4.406 4.340 0.000 0.000 0.222 17 L C 0.577 177.448 176.870 0.002 0.000 1.123 17 L CA 0.265 55.106 54.840 0.003 0.000 0.856 17 L CB -0.002 42.061 42.059 0.006 0.000 0.985 17 L HN 0.010 nan 8.230 nan 0.000 0.456 18 N N 0.723 119.423 118.700 0.000 0.000 2.765 18 N HA 0.166 4.906 4.740 0.000 0.000 0.277 18 N C -1.985 173.523 175.510 -0.003 0.000 1.750 18 N CA -0.778 52.272 53.050 0.000 0.000 0.827 18 N CB 1.216 39.705 38.487 0.002 0.000 1.200 18 N HN -0.012 nan 8.380 nan 0.000 0.494 19 P HA -0.090 nan 4.420 nan 0.000 0.221 19 P C 0.302 177.601 177.300 -0.003 0.000 1.145 19 P CA 1.165 64.262 63.100 -0.005 0.000 0.795 19 P CB 0.472 32.170 31.700 -0.002 0.000 0.775 20 D N -1.029 119.373 120.400 0.003 0.000 2.349 20 D HA 0.078 4.718 4.640 0.000 0.000 0.224 20 D C 1.110 177.416 176.300 0.009 0.000 1.029 20 D CA 0.509 54.514 54.000 0.009 0.000 0.879 20 D CB -0.219 40.589 40.800 0.014 0.000 0.906 20 D HN 0.293 nan 8.370 nan 0.000 0.528 21 M N 0.367 119.968 119.600 0.000 0.000 2.342 21 M HA 0.137 4.617 4.480 0.000 0.000 0.332 21 M C -0.082 176.199 176.300 -0.033 0.000 1.166 21 M CA -0.490 54.807 55.300 -0.004 0.000 1.086 21 M CB 1.302 33.899 32.600 -0.005 0.000 1.541 21 M HN -0.324 nan 8.290 nan 0.000 0.462 22 D N 3.182 123.557 120.400 -0.042 0.000 2.473 22 D HA 0.408 5.048 4.640 0.000 0.000 0.226 22 D C -1.244 174.912 176.300 -0.240 0.000 1.089 22 D CA -0.216 53.711 54.000 -0.122 0.000 0.883 22 D CB 0.190 40.977 40.800 -0.022 0.000 1.029 22 D HN 0.392 nan 8.370 nan 0.000 0.517 23 I N 4.595 124.988 120.570 -0.294 0.000 2.321 23 I HA 0.244 4.414 4.170 0.000 0.000 0.291 23 I C 0.364 176.260 176.117 -0.369 0.000 0.998 23 I CA -0.569 60.583 61.300 -0.247 0.000 1.227 23 I CB 0.979 38.913 38.000 -0.110 0.000 1.368 23 I HN 0.278 nan 8.210 nan 0.000 0.466 24 H N 6.550 125.582 119.070 -0.063 0.000 2.731 24 H HA 0.566 5.122 4.556 0.000 0.000 0.368 24 H C -0.686 174.612 175.328 -0.050 0.000 1.168 24 H CA -0.725 55.282 56.048 -0.069 0.000 1.181 24 H CB 2.791 32.459 29.762 -0.157 0.000 1.743 24 H HN 0.401 nan 8.280 nan 0.000 0.547 25 I N 1.791 122.442 120.570 0.135 0.000 2.555 25 I HA 0.089 4.259 4.170 0.000 0.000 0.275 25 I C 0.237 176.400 176.117 0.077 0.000 1.082 25 I CA -0.064 61.291 61.300 0.093 0.000 1.167 25 I CB 0.916 38.974 38.000 0.097 0.000 1.312 25 I HN 0.233 nan 8.210 nan 0.000 0.493 26 S N 2.147 117.864 115.700 0.029 0.000 2.651 26 S HA 0.358 4.828 4.470 0.000 0.000 0.291 26 S C 1.111 175.733 174.600 0.036 0.000 1.141 26 S CA -0.424 57.771 58.200 -0.008 0.000 1.027 26 S CB 1.419 64.530 63.200 -0.148 0.000 1.043 26 S HN 0.614 nan 8.310 nan 0.000 0.530 27 S N 1.298 117.022 115.700 0.039 0.000 2.575 27 S HA 0.189 4.659 4.470 0.000 0.000 0.215 27 S C 0.353 174.971 174.600 0.030 0.000 0.966 27 S CA -0.324 57.906 58.200 0.050 0.000 0.911 27 S CB -0.250 62.977 63.200 0.046 0.000 0.780 27 S HN 0.584 nan 8.310 nan 0.000 0.514 28 T N 3.071 117.642 114.554 0.028 0.000 2.829 28 T HA 0.303 4.653 4.350 0.000 0.000 0.282 28 T C -0.640 174.046 174.700 -0.023 0.000 0.990 28 T CA -0.519 61.606 62.100 0.042 0.000 1.028 28 T CB 1.232 70.206 68.868 0.178 0.000 0.951 28 T HN 0.177 nan 8.240 nan 0.000 0.460 29 D N 1.700 122.068 120.400 -0.054 0.000 2.458 29 D HA 0.158 4.798 4.640 0.000 0.000 0.243 29 D C 1.060 177.315 176.300 -0.076 0.000 1.146 29 D CA -0.309 53.617 54.000 -0.124 0.000 0.877 29 D CB 1.116 41.850 40.800 -0.109 0.000 1.176 29 D HN 0.593 nan 8.370 nan 0.000 0.461 30 A N 4.543 127.288 122.820 -0.125 0.000 2.172 30 A HA -0.148 4.172 4.320 0.000 0.000 0.216 30 A C 1.953 179.504 177.584 -0.055 0.000 1.154 30 A CA 1.108 53.096 52.037 -0.082 0.000 0.701 30 A CB -0.258 18.682 19.000 -0.099 0.000 0.789 30 A HN 0.664 nan 8.150 nan 0.000 0.465 31 K N -0.039 120.316 120.400 -0.074 0.000 2.155 31 K HA -0.062 4.258 4.320 0.000 0.000 0.203 31 K C 1.566 178.140 176.600 -0.044 0.000 1.052 31 K CA 1.640 57.881 56.287 -0.077 0.000 0.948 31 K CB -0.055 32.390 32.500 -0.092 0.000 0.728 31 K HN 0.455 nan 8.250 nan 0.000 0.448 32 V N -2.526 117.375 119.914 -0.023 0.000 3.379 32 V HA 0.126 4.246 4.120 0.000 0.000 0.249 32 V C 0.762 176.846 176.094 -0.016 0.000 1.184 32 V CA -0.485 61.804 62.300 -0.018 0.000 1.106 32 V CB -0.942 30.864 31.823 -0.028 0.000 0.826 32 V HN 0.142 nan 8.190 nan 0.000 0.465 33 Y N 2.432 122.659 120.300 -0.123 0.000 2.996 33 Y HA 0.105 4.655 4.550 0.000 0.000 0.347 33 Y C 0.272 176.028 175.900 -0.240 0.000 1.276 33 Y CA 0.449 58.453 58.100 -0.161 0.000 1.601 33 Y CB -0.048 38.316 38.460 -0.160 0.000 1.193 33 Y HN 0.281 nan 8.280 nan 0.000 0.582 34 I N 9.841 130.006 120.570 -0.674 0.000 2.328 34 I HA 0.257 4.427 4.170 0.000 0.000 0.287 34 I C -2.167 173.494 176.117 -0.759 0.000 1.012 34 I CA -2.178 58.749 61.300 -0.621 0.000 1.195 34 I CB 0.989 38.791 38.000 -0.330 0.000 1.350 34 I HN 0.508 nan 8.210 nan 0.000 0.464 35 P HA 0.082 nan 4.420 nan 0.000 0.268 35 P C -0.244 176.976 177.300 -0.133 0.000 1.205 35 P CA -0.183 62.769 63.100 -0.247 0.000 0.771 35 P CB 0.423 32.006 31.700 -0.195 0.000 0.858 36 T N 0.226 114.765 114.554 -0.025 0.000 3.262 36 T HA 0.682 5.032 4.350 0.000 0.000 0.374 36 T C 0.233 174.979 174.700 0.077 0.000 1.504 36 T CA -0.591 61.520 62.100 0.018 0.000 1.158 36 T CB -0.219 68.644 68.868 -0.009 0.000 1.157 36 T HN 0.665 nan 8.240 nan 0.000 0.644 37 G N 0.942 109.805 108.800 0.105 0.000 2.320 37 G HA2 0.255 4.215 3.960 0.000 0.000 0.297 37 G HA3 0.255 4.215 3.960 0.000 0.000 0.297 37 G C -0.472 174.516 174.900 0.147 0.000 1.344 37 G CA -0.600 44.567 45.100 0.112 0.000 0.851 37 G HN 0.316 nan 8.290 nan 0.000 0.567 38 Q N -0.799 119.073 119.800 0.119 0.000 2.350 38 Q HA 0.212 4.552 4.340 0.000 0.000 0.225 38 Q C 1.212 177.283 176.000 0.119 0.000 0.878 38 Q CA 0.187 56.063 55.803 0.121 0.000 0.935 38 Q CB 0.139 28.925 28.738 0.081 0.000 1.099 38 Q HN 0.655 nan 8.270 nan 0.000 0.527 39 Q N 0.120 119.982 119.800 0.104 0.000 2.700 39 Q HA 0.073 4.413 4.340 0.000 0.000 0.232 39 Q C -0.438 175.626 176.000 0.107 0.000 1.110 39 Q CA -0.000 55.855 55.803 0.087 0.000 1.026 39 Q CB 0.672 29.450 28.738 0.066 0.000 1.311 39 Q HN 0.025 nan 8.270 nan 0.000 0.583 40 V N 1.524 121.487 119.914 0.083 0.000 2.455 40 V HA 0.075 4.195 4.120 0.000 0.000 0.273 40 V C 0.015 176.154 176.094 0.076 0.000 1.045 40 V CA 0.165 62.518 62.300 0.088 0.000 0.976 40 V CB 0.990 32.852 31.823 0.065 0.000 0.993 40 V HN 0.669 nan 8.190 nan 0.000 0.475 41 T N 5.273 119.883 114.554 0.095 0.000 2.795 41 T HA 0.583 4.933 4.350 0.000 0.000 0.282 41 T C -0.364 174.362 174.700 0.044 0.000 0.980 41 T CA -0.322 61.824 62.100 0.077 0.000 1.012 41 T CB 1.472 70.409 68.868 0.114 0.000 0.936 41 T HN 0.368 nan 8.240 nan 0.000 0.457 42 V N 5.058 124.979 119.914 0.011 0.000 2.525 42 V HA 0.431 4.551 4.120 0.000 0.000 0.299 42 V C -0.471 175.610 176.094 -0.022 0.000 1.034 42 V CA -0.863 61.437 62.300 -0.000 0.000 0.863 42 V CB 1.567 33.393 31.823 0.005 0.000 0.999 42 V HN 0.725 nan 8.190 nan 0.000 0.423 43 L N 5.586 126.782 121.223 -0.045 0.000 2.282 43 L HA 0.580 4.920 4.340 0.000 0.000 0.288 43 L C -0.623 176.249 176.870 0.003 0.000 1.033 43 L CA -0.604 54.199 54.840 -0.062 0.000 0.807 43 L CB 1.569 43.523 42.059 -0.176 0.000 1.209 43 L HN 0.400 nan 8.230 nan 0.000 0.423 44 I N 2.335 122.927 120.570 0.036 0.000 2.385 44 I HA 0.345 4.515 4.170 0.000 0.000 0.294 44 I C -0.307 175.891 176.117 0.134 0.000 0.988 44 I CA -0.243 61.099 61.300 0.071 0.000 1.265 44 I CB 1.060 39.092 38.000 0.053 0.000 1.388 44 I HN 0.607 nan 8.210 nan 0.000 0.480 45 H N 5.260 124.342 119.070 0.020 0.000 2.865 45 H HA 0.330 4.886 4.556 -0.000 0.000 0.362 45 H C -1.540 173.833 175.328 0.075 0.000 1.114 45 H CA -0.611 55.456 56.048 0.032 0.000 1.208 45 H CB 1.485 31.245 29.762 -0.004 0.000 1.727 45 H HN 0.434 nan 8.280 nan 0.000 0.534 46 Y N 5.613 125.583 120.300 -0.550 0.000 2.477 46 Y HA 0.255 4.805 4.550 -0.000 0.000 0.349 46 Y C 0.146 175.679 175.900 -0.612 0.000 0.977 46 Y CA -0.680 57.164 58.100 -0.427 0.000 1.214 46 Y CB -0.094 38.198 38.460 -0.280 0.000 1.124 46 Y HN 0.826 nan 8.280 nan 0.000 0.521 47 C N 3.649 122.544 119.300 -0.675 0.000 2.466 47 C HA 0.509 4.969 4.460 0.000 0.000 0.278 47 C C 1.334 175.900 174.990 -0.708 0.000 1.288 47 C CA 0.956 59.672 59.018 -0.504 0.000 1.722 47 C CB -1.178 26.452 27.740 -0.184 0.000 2.017 47 C HN 1.133 nan 8.230 nan 0.000 0.488 48 G N -1.173 107.009 108.800 -1.031 0.000 2.345 48 G HA2 0.429 4.389 3.960 0.000 0.000 0.285 48 G HA3 0.429 4.389 3.960 0.000 0.000 0.285 48 G C -1.515 173.163 174.900 -0.370 0.000 1.297 48 G CA -0.038 44.579 45.100 -0.805 0.000 0.875 48 G HN 0.227 nan 8.290 nan 0.000 0.506 49 S N -1.899 113.687 115.700 -0.190 0.000 2.588 49 S HA 0.813 5.283 4.470 0.000 0.000 0.275 49 S C -0.956 173.471 174.600 -0.289 0.000 1.130 49 S CA -0.571 57.484 58.200 -0.242 0.000 0.855 49 S CB 2.115 65.100 63.200 -0.359 0.000 1.116 49 S HN 1.146 nan 8.310 nan 0.000 0.472 50 V N 2.150 121.832 119.914 -0.388 0.000 2.656 50 V HA 0.605 4.725 4.120 0.000 0.000 0.307 50 V C -1.620 174.212 176.094 -0.436 0.000 1.051 50 V CA -0.593 61.558 62.300 -0.249 0.000 0.893 50 V CB 1.403 33.159 31.823 -0.112 0.000 0.999 50 V HN 0.803 nan 8.190 nan 0.000 0.426 51 F N 2.568 122.505 119.950 -0.022 0.000 2.467 51 F HA 0.779 5.306 4.527 0.000 0.000 0.336 51 F C 0.663 176.463 175.800 -0.001 0.000 1.123 51 F CA -0.550 57.441 58.000 -0.015 0.000 0.964 51 F CB 1.655 40.626 39.000 -0.047 0.000 1.136 51 F HN 0.584 nan 8.300 nan 0.000 0.447 52 A N 2.650 125.566 122.820 0.161 0.000 2.313 52 A HA 0.371 4.691 4.320 0.000 0.000 0.261 52 A C 0.149 177.806 177.584 0.122 0.000 1.090 52 A CA -0.586 51.516 52.037 0.107 0.000 0.807 52 A CB 0.225 19.269 19.000 0.072 0.000 1.055 52 A HN 0.801 nan 8.150 nan 0.000 0.492 53 E N 0.776 121.026 120.200 0.083 0.000 2.404 53 E HA 0.225 4.575 4.350 0.000 0.000 0.261 53 E C -2.230 174.412 176.600 0.069 0.000 1.074 53 E CA -1.346 55.095 56.400 0.069 0.000 0.917 53 E CB -0.097 29.631 29.700 0.047 0.000 0.965 53 E HN 0.391 nan 8.360 nan 0.000 0.433 54 P HA -0.054 nan 4.420 nan 0.000 0.266 54 P C -0.866 176.460 177.300 0.042 0.000 1.195 54 P CA 0.424 63.558 63.100 0.057 0.000 0.768 54 P CB 0.359 32.089 31.700 0.049 0.000 0.838 55 E N 2.604 122.826 120.200 0.038 0.000 2.261 55 E HA 0.049 4.399 4.350 0.000 0.000 0.308 55 E C -0.272 176.341 176.600 0.022 0.000 1.400 55 E CA -0.186 56.231 56.400 0.030 0.000 1.542 55 E CB -0.898 28.819 29.700 0.029 0.000 1.369 55 E HN 0.325 nan 8.360 nan 0.000 0.493 56 N N 0.688 119.400 118.700 0.021 0.000 2.747 56 N HA -0.140 4.600 4.740 0.000 0.000 0.249 56 N C -0.745 174.773 175.510 0.014 0.000 1.107 56 N CA 1.567 54.627 53.050 0.016 0.000 0.707 56 N CB -1.818 36.677 38.487 0.014 0.000 1.054 56 N HN 0.496 nan 8.380 nan 0.000 0.555 57 T N -4.334 110.229 114.554 0.015 0.000 2.888 57 T HA 0.489 4.839 4.350 0.000 0.000 0.284 57 T C 0.889 175.595 174.700 0.010 0.000 1.017 57 T CA -0.818 61.288 62.100 0.011 0.000 1.022 57 T CB 2.117 70.992 68.868 0.012 0.000 1.013 57 T HN -0.210 nan 8.240 nan 0.000 0.465 58 D N 1.296 121.699 120.400 0.006 0.000 2.144 58 D HA 0.065 4.705 4.640 0.000 0.000 0.199 58 D C 1.192 177.494 176.300 0.003 0.000 0.984 58 D CA 1.164 55.167 54.000 0.004 0.000 0.834 58 D CB -0.446 40.354 40.800 0.001 0.000 0.955 58 D HN 0.871 nan 8.370 nan 0.000 0.465 59 A N 0.077 122.897 122.820 0.001 0.000 2.340 59 A HA 0.385 4.705 4.320 0.000 0.000 0.268 59 A C 0.200 177.788 177.584 0.007 0.000 1.100 59 A CA -0.272 51.763 52.037 -0.004 0.000 0.803 59 A CB 0.489 19.480 19.000 -0.015 0.000 1.043 59 A HN -0.015 nan 8.150 nan 0.000 0.488 60 T N 2.356 116.915 114.554 0.009 0.000 2.992 60 T HA 0.419 4.769 4.350 0.000 0.000 0.299 60 T C -0.433 174.291 174.700 0.040 0.000 1.027 60 T CA 0.027 62.150 62.100 0.040 0.000 1.001 60 T CB -0.409 68.495 68.868 0.061 0.000 1.005 60 T HN 0.368 nan 8.240 nan 0.000 0.599 61 V N 4.839 124.784 119.914 0.051 0.000 2.407 61 V HA 0.390 4.510 4.120 0.000 0.000 0.291 61 V C -0.325 175.844 176.094 0.124 0.000 1.018 61 V CA -0.788 61.542 62.300 0.051 0.000 0.842 61 V CB 1.692 33.522 31.823 0.011 0.000 0.996 61 V HN 0.742 nan 8.190 nan 0.000 0.426 62 Q N 3.469 123.406 119.800 0.228 0.000 2.321 62 Q HA 0.447 4.787 4.340 0.000 0.000 0.270 62 Q C -0.738 175.432 176.000 0.283 0.000 1.032 62 Q CA -0.769 55.193 55.803 0.265 0.000 0.784 62 Q CB 3.039 31.970 28.738 0.321 0.000 1.264 62 Q HN 0.581 nan 8.270 nan 0.000 0.448 63 K N 2.394 122.901 120.400 0.178 0.000 2.379 63 K HA 0.032 4.352 4.320 0.000 0.000 0.284 63 K C -0.648 176.004 176.600 0.085 0.000 1.044 63 K CA 0.174 56.527 56.287 0.111 0.000 0.974 63 K CB 0.694 33.226 32.500 0.053 0.000 0.962 63 K HN 0.525 nan 8.250 nan 0.000 0.474 64 Q N 4.922 124.732 119.800 0.017 0.000 2.333 64 Q HA 0.288 4.628 4.340 0.000 0.000 0.265 64 Q C -1.674 174.204 176.000 -0.202 0.000 0.989 64 Q CA -0.951 54.732 55.803 -0.200 0.000 0.842 64 Q CB 1.228 29.857 28.738 -0.181 0.000 1.262 64 Q HN 0.534 nan 8.270 nan 0.000 0.451 65 L N 5.891 126.964 121.223 -0.250 0.000 2.280 65 L HA 0.523 4.863 4.340 0.000 0.000 0.287 65 L C -1.413 175.353 176.870 -0.174 0.000 1.023 65 L CA -0.161 54.576 54.840 -0.172 0.000 0.819 65 L CB 1.105 43.093 42.059 -0.119 0.000 1.212 65 L HN 0.669 nan 8.230 nan 0.000 0.420 66 I N 5.313 125.817 120.570 -0.110 0.000 2.359 66 I HA 0.447 4.617 4.170 0.000 0.000 0.294 66 I C 0.074 176.190 176.117 -0.001 0.000 0.987 66 I CA -0.432 60.856 61.300 -0.020 0.000 1.225 66 I CB 0.999 39.004 38.000 0.008 0.000 1.366 66 I HN 0.519 nan 8.210 nan 0.000 0.466 67 R N 6.776 127.272 120.500 -0.007 0.000 2.393 67 R HA 0.756 5.096 4.340 0.000 0.000 0.310 67 R C -1.084 175.212 176.300 -0.006 0.000 0.968 67 R CA -0.694 55.389 56.100 -0.028 0.000 0.867 67 R CB 1.873 32.131 30.300 -0.071 0.000 1.124 67 R HN 0.528 nan 8.270 nan 0.000 0.450 68 I N 1.262 121.850 120.570 0.029 0.000 2.619 68 I HA 0.253 4.423 4.170 0.000 0.000 0.292 68 I C -0.323 175.827 176.117 0.054 0.000 1.100 68 I CA -0.528 60.803 61.300 0.051 0.000 1.043 68 I CB 2.473 40.513 38.000 0.067 0.000 1.239 68 I HN 0.658 nan 8.210 nan 0.000 0.420 69 S N 4.060 119.805 115.700 0.076 0.000 2.566 69 S HA 0.930 5.400 4.470 0.000 0.000 0.298 69 S C -0.751 173.896 174.600 0.079 0.000 1.083 69 S CA -0.755 57.494 58.200 0.081 0.000 0.978 69 S CB 2.247 65.501 63.200 0.090 0.000 1.073 69 S HN 0.760 nan 8.310 nan 0.000 0.491 70 A N 1.838 124.696 122.820 0.064 0.000 2.375 70 A HA 0.695 5.015 4.320 0.000 0.000 0.291 70 A C -0.313 177.301 177.584 0.051 0.000 1.160 70 A CA -0.687 51.382 52.037 0.053 0.000 0.747 70 A CB 0.847 19.875 19.000 0.047 0.000 1.170 70 A HN 0.764 nan 8.150 nan 0.000 0.458 71 T N 2.570 117.145 114.554 0.035 0.000 2.771 71 T HA 0.514 4.864 4.350 0.000 0.000 0.281 71 T C 0.327 175.054 174.700 0.045 0.000 0.982 71 T CA -0.381 61.742 62.100 0.037 0.000 0.978 71 T CB 1.085 69.953 68.868 0.001 0.000 0.930 71 T HN 1.152 nan 8.240 nan 0.000 0.447 72 V N 2.233 122.200 119.914 0.089 0.000 2.546 72 V HA 0.662 4.782 4.120 0.000 0.000 0.284 72 V C -0.340 175.827 176.094 0.122 0.000 1.050 72 V CA -0.615 61.747 62.300 0.103 0.000 0.981 72 V CB 0.396 32.294 31.823 0.125 0.000 0.990 72 V HN 0.832 nan 8.190 nan 0.000 0.474 73 I N 4.832 125.475 120.570 0.121 0.000 2.476 73 I HA 0.598 4.768 4.170 0.000 0.000 0.281 73 I C -0.954 175.312 176.117 0.249 0.000 1.040 73 I CA -0.484 60.909 61.300 0.154 0.000 1.094 73 I CB 1.826 39.862 38.000 0.061 0.000 1.219 73 I HN 0.472 nan 8.210 nan 0.000 0.450 74 V N 7.172 127.278 119.914 0.319 0.000 2.808 74 V HA 0.302 4.422 4.120 0.000 0.000 0.308 74 V C -1.893 174.357 176.094 0.260 0.000 1.099 74 V CA -1.254 61.229 62.300 0.306 0.000 0.920 74 V CB 2.372 34.309 31.823 0.190 0.000 1.014 74 V HN 0.378 nan 8.190 nan 0.000 0.425 75 P HA -0.121 nan 4.420 nan 0.000 0.215 75 P C 0.145 177.433 177.300 -0.020 0.000 1.157 75 P CA 1.318 64.347 63.100 -0.119 0.000 0.874 75 P CB 0.289 31.863 31.700 -0.209 0.000 0.790 76 Q N -1.033 118.784 119.800 0.028 0.000 2.256 76 Q HA 0.261 4.601 4.340 0.000 0.000 0.257 76 Q C 1.441 177.492 176.000 0.085 0.000 0.936 76 Q CA -0.444 55.384 55.803 0.042 0.000 0.903 76 Q CB 1.365 30.116 28.738 0.021 0.000 1.263 76 Q HN 0.096 nan 8.270 nan 0.000 0.440 77 I N -0.634 119.996 120.570 0.100 0.000 2.194 77 I HA -0.299 3.871 4.170 0.000 0.000 0.246 77 I C 2.194 178.358 176.117 0.078 0.000 1.093 77 I CA 1.469 62.853 61.300 0.140 0.000 1.355 77 I CB -0.574 37.507 38.000 0.135 0.000 1.046 77 I HN 0.537 nan 8.210 nan 0.000 0.413 78 S N 1.436 117.161 115.700 0.043 0.000 2.365 78 S HA -0.253 4.217 4.470 0.000 0.000 0.225 78 S C 1.770 176.378 174.600 0.013 0.000 1.039 78 S CA 2.244 60.453 58.200 0.015 0.000 1.033 78 S CB -0.546 62.661 63.200 0.012 0.000 0.887 78 S HN 0.544 nan 8.310 nan 0.000 0.447 79 D N 1.060 121.480 120.400 0.034 0.000 2.183 79 D HA 0.079 4.719 4.640 0.000 0.000 0.203 79 D C 2.204 178.533 176.300 0.049 0.000 0.969 79 D CA 1.115 55.138 54.000 0.039 0.000 0.842 79 D CB -0.576 40.254 40.800 0.051 0.000 0.957 79 D HN 0.521 nan 8.370 nan 0.000 0.484 80 A N 0.904 123.772 122.820 0.079 0.000 1.898 80 A HA -0.107 4.213 4.320 0.000 0.000 0.216 80 A C 2.343 179.915 177.584 -0.020 0.000 1.181 80 A CA 0.748 52.850 52.037 0.108 0.000 0.620 80 A CB -0.635 18.527 19.000 0.269 0.000 0.819 80 A HN 0.152 nan 8.150 nan 0.000 0.442 81 I N 0.152 120.657 120.570 -0.108 0.000 2.226 81 I HA -0.261 3.909 4.170 0.000 0.000 0.245 81 I C 2.112 178.165 176.117 -0.107 0.000 1.100 81 I CA 1.183 62.357 61.300 -0.210 0.000 1.374 81 I CB -0.485 37.397 38.000 -0.197 0.000 1.057 81 I HN 0.293 nan 8.210 nan 0.000 0.413 82 N N 1.260 119.930 118.700 -0.051 0.000 2.120 82 N HA -0.147 4.593 4.740 0.000 0.000 0.188 82 N C 1.892 177.392 175.510 -0.016 0.000 1.024 82 N CA 1.722 54.755 53.050 -0.028 0.000 0.852 82 N CB -0.443 38.038 38.487 -0.010 0.000 1.003 82 N HN 0.364 nan 8.380 nan 0.000 0.424 83 A N 0.688 123.508 122.820 -0.001 0.000 1.969 83 A HA -0.044 4.276 4.320 0.000 0.000 0.218 83 A C 2.225 179.813 177.584 0.007 0.000 1.169 83 A CA 0.737 52.782 52.037 0.014 0.000 0.635 83 A CB -0.565 18.458 19.000 0.038 0.000 0.810 83 A HN 0.201 nan 8.150 nan 0.000 0.445 84 L N 0.111 121.326 121.223 -0.014 0.000 2.046 84 L HA -0.154 4.186 4.340 0.000 0.000 0.208 84 L C 1.625 178.483 176.870 -0.020 0.000 1.077 84 L CA 2.330 57.158 54.840 -0.020 0.000 0.747 84 L CB -0.592 41.414 42.059 -0.089 0.000 0.896 84 L HN 0.317 nan 8.230 nan 0.000 0.432 85 D N -0.686 119.694 120.400 -0.034 0.000 2.123 85 D HA -0.168 4.472 4.640 0.000 0.000 0.196 85 D C 2.334 178.629 176.300 -0.008 0.000 0.992 85 D CA 1.155 55.141 54.000 -0.023 0.000 0.833 85 D CB -0.074 40.710 40.800 -0.028 0.000 0.954 85 D HN 0.318 nan 8.370 nan 0.000 0.455 86 R N -0.023 120.476 120.500 -0.003 0.000 2.092 86 R HA -0.000 4.340 4.340 0.000 0.000 0.231 86 R C 2.425 178.731 176.300 0.010 0.000 1.119 86 R CA 0.568 56.671 56.100 0.004 0.000 0.970 86 R CB -0.253 30.051 30.300 0.007 0.000 0.864 86 R HN 0.253 nan 8.270 nan 0.000 0.440 87 L N 0.074 121.305 121.223 0.014 0.000 2.046 87 L HA -0.160 4.180 4.340 0.000 0.000 0.208 87 L C 2.617 179.501 176.870 0.023 0.000 1.077 87 L CA 1.381 56.234 54.840 0.021 0.000 0.747 87 L CB -0.510 41.566 42.059 0.029 0.000 0.896 87 L HN 0.187 nan 8.230 nan 0.000 0.432 88 R N 0.233 120.744 120.500 0.018 0.000 2.082 88 R HA -0.230 4.110 4.340 0.000 0.000 0.234 88 R C 2.457 178.769 176.300 0.019 0.000 1.136 88 R CA 1.976 58.087 56.100 0.020 0.000 0.935 88 R CB -0.361 29.945 30.300 0.010 0.000 0.842 88 R HN 0.165 nan 8.270 nan 0.000 0.430 89 R N 0.609 121.116 120.500 0.012 0.000 2.105 89 R HA -0.096 4.244 4.340 0.000 0.000 0.239 89 R C 2.015 178.324 176.300 0.016 0.000 1.135 89 R CA 2.222 58.329 56.100 0.012 0.000 0.967 89 R CB -0.253 30.050 30.300 0.006 0.000 0.861 89 R HN 0.076 nan 8.270 nan 0.000 0.442 90 S N -0.240 115.470 115.700 0.017 0.000 2.377 90 S HA 0.049 4.519 4.470 0.000 0.000 0.223 90 S C 1.671 176.286 174.600 0.025 0.000 1.030 90 S CA 1.184 59.395 58.200 0.018 0.000 0.970 90 S CB -0.001 63.208 63.200 0.016 0.000 0.830 90 S HN 0.297 nan 8.310 nan 0.000 0.473 91 L N 0.567 121.808 121.223 0.031 0.000 2.425 91 L HA 0.283 4.623 4.340 0.000 0.000 0.215 91 L C 1.421 178.323 176.870 0.053 0.000 1.065 91 L CA -0.111 54.752 54.840 0.039 0.000 0.842 91 L CB -0.688 41.395 42.059 0.041 0.000 1.033 91 L HN 0.246 nan 8.230 nan 0.000 0.474 92 G N -0.201 108.631 108.800 0.054 0.000 2.305 92 G HA2 0.313 4.273 3.960 0.000 0.000 0.243 92 G HA3 0.313 4.273 3.960 0.000 0.000 0.243 92 G C 1.104 176.052 174.900 0.079 0.000 1.288 92 G CA 0.421 45.564 45.100 0.071 0.000 0.901 92 G HN 0.449 nan 8.290 nan 0.000 0.516 93 G N 1.416 110.292 108.800 0.126 0.000 2.148 93 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 93 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 93 G C 0.598 175.554 174.900 0.093 0.000 0.981 93 G CA 0.565 45.745 45.100 0.133 0.000 0.670 93 G HN 1.649 nan 8.290 nan 0.000 0.528 94 I N -1.855 118.758 120.570 0.072 0.000 2.823 94 I HA 0.770 4.940 4.170 0.000 0.000 0.290 94 I C 0.152 176.288 176.117 0.032 0.000 1.091 94 I CA -1.061 60.266 61.300 0.045 0.000 1.365 94 I CB 0.712 38.732 38.000 0.033 0.000 1.427 94 I HN -0.040 nan 8.210 nan 0.000 0.583 95 E N 5.204 125.416 120.200 0.020 0.000 2.313 95 E HA 0.588 4.938 4.350 0.000 0.000 0.276 95 E C -0.944 175.655 176.600 -0.003 0.000 1.031 95 E CA -0.206 56.197 56.400 0.006 0.000 0.857 95 E CB 1.233 30.937 29.700 0.007 0.000 1.040 95 E HN 0.482 nan 8.360 nan 0.000 0.408 96 L N 4.109 125.322 121.223 -0.018 0.000 2.362 96 L HA 0.498 4.838 4.340 0.000 0.000 0.271 96 L C -2.175 174.680 176.870 -0.026 0.000 1.002 96 L CA -2.456 52.370 54.840 -0.023 0.000 0.818 96 L CB 1.941 43.977 42.059 -0.038 0.000 1.298 96 L HN 0.408 nan 8.230 nan 0.000 0.420 97 P HA 0.051 nan 4.420 nan 0.000 0.271 97 P C -0.678 176.606 177.300 -0.027 0.000 1.220 97 P CA 0.211 63.300 63.100 -0.019 0.000 0.768 97 P CB 0.625 32.318 31.700 -0.011 0.000 0.848 98 D N -0.505 119.881 120.400 -0.024 0.000 3.012 98 D HA -0.136 4.504 4.640 0.000 0.000 0.222 98 D C -0.360 175.920 176.300 -0.033 0.000 1.167 98 D CA 0.725 54.710 54.000 -0.025 0.000 0.854 98 D CB -1.837 38.951 40.800 -0.020 0.000 1.107 98 D HN 0.375 nan 8.370 nan 0.000 0.421 99 C N 0.989 120.262 119.300 -0.045 0.000 2.366 99 C HA 0.289 4.749 4.460 0.000 0.000 0.345 99 C C 1.464 176.411 174.990 -0.071 0.000 1.209 99 C CA -0.494 58.484 59.018 -0.066 0.000 2.050 99 C CB 1.557 29.246 27.740 -0.086 0.000 2.359 99 C HN 0.276 nan 8.230 nan 0.000 0.527 100 D N 0.293 120.639 120.400 -0.090 0.000 2.328 100 D HA 0.095 4.735 4.640 0.000 0.000 0.221 100 D C 0.409 176.645 176.300 -0.106 0.000 1.072 100 D CA 0.044 53.995 54.000 -0.082 0.000 0.850 100 D CB 0.022 40.781 40.800 -0.068 0.000 0.922 100 D HN 0.787 nan 8.370 nan 0.000 0.516 101 R N -2.537 117.873 120.500 -0.151 0.000 2.728 101 R HA 0.572 4.912 4.340 0.000 0.000 0.274 101 R C -3.256 172.938 176.300 -0.177 0.000 1.032 101 R CA -1.567 54.429 56.100 -0.174 0.000 0.866 101 R CB -0.279 29.817 30.300 -0.340 0.000 1.263 101 R HN -0.270 nan 8.270 nan 0.000 0.475 102 P HA 0.049 nan 4.420 nan 0.000 0.273 102 P C -0.755 176.486 177.300 -0.099 0.000 1.250 102 P CA -0.686 62.403 63.100 -0.019 0.000 0.793 102 P CB 0.347 32.126 31.700 0.131 0.000 1.011 103 L N 1.961 123.189 121.223 0.008 0.000 2.499 103 L HA 0.179 4.519 4.340 0.000 0.000 0.273 103 L C -0.983 176.037 176.870 0.251 0.000 1.195 103 L CA 0.383 55.246 54.840 0.038 0.000 0.882 103 L CB -0.646 41.444 42.059 0.052 0.000 1.133 103 L HN 0.245 nan 8.230 nan 0.000 0.483 104 W N 5.778 127.080 121.300 0.004 0.000 2.689 104 W HA 0.492 5.152 4.660 -0.000 0.000 0.340 104 W C -0.658 175.865 176.519 0.006 0.000 1.060 104 W CA -1.228 56.119 57.345 0.004 0.000 1.218 104 W CB 0.977 30.439 29.460 0.002 0.000 1.410 104 W HN 0.335 nan 8.180 nan 0.000 0.528 105 L N 1.789 123.134 121.223 0.203 0.000 2.395 105 L HA 0.230 4.570 4.340 0.000 0.000 0.269 105 L C 1.220 178.154 176.870 0.105 0.000 1.133 105 L CA 0.027 54.935 54.840 0.113 0.000 0.812 105 L CB 1.184 43.276 42.059 0.055 0.000 1.125 105 L HN 0.608 nan 8.230 nan 0.000 0.452 106 E N 0.704 120.956 120.200 0.087 0.000 2.378 106 E HA 0.091 4.441 4.350 0.000 0.000 0.200 106 E C -0.201 176.429 176.600 0.050 0.000 0.882 106 E CA 0.411 56.856 56.400 0.075 0.000 1.061 106 E CB 0.998 30.745 29.700 0.080 0.000 1.049 106 E HN 0.716 nan 8.360 nan 0.000 0.494 107 S N -0.537 115.195 115.700 0.053 0.000 2.595 107 S HA 0.422 4.892 4.470 0.000 0.000 0.270 107 S C -1.359 173.280 174.600 0.064 0.000 1.145 107 S CA -1.013 57.217 58.200 0.051 0.000 0.825 107 S CB 1.816 65.045 63.200 0.048 0.000 1.107 107 S HN 0.107 nan 8.310 nan 0.000 0.461 108 E N 0.714 120.960 120.200 0.077 0.000 2.266 108 E HA 0.635 4.985 4.350 0.000 0.000 0.268 108 E C -1.280 175.410 176.600 0.150 0.000 0.879 108 E CA -0.981 55.487 56.400 0.114 0.000 0.762 108 E CB 2.172 31.936 29.700 0.107 0.000 1.199 108 E HN 0.692 nan 8.360 nan 0.000 0.422 109 K N 1.476 121.990 120.400 0.190 0.000 2.523 109 K HA 0.269 4.589 4.320 0.000 0.000 0.257 109 K C -1.352 175.340 176.600 0.153 0.000 0.932 109 K CA -0.999 55.396 56.287 0.180 0.000 0.812 109 K CB 1.364 33.917 32.500 0.087 0.000 1.326 109 K HN 0.465 nan 8.250 nan 0.000 0.433 110 Y N 3.101 123.351 120.300 -0.083 0.000 2.544 110 Y HA 0.119 4.669 4.550 -0.000 0.000 0.330 110 Y C 0.506 176.235 175.900 -0.283 0.000 1.136 110 Y CA -0.121 57.664 58.100 -0.525 0.000 1.417 110 Y CB 0.480 38.665 38.460 -0.458 0.000 1.229 110 Y HN 0.715 nan 8.280 nan 0.000 0.532 111 I N 4.511 124.578 120.570 -0.837 0.000 3.708 111 I HA 0.266 4.436 4.170 0.000 0.000 0.302 111 I C 1.074 176.765 176.117 -0.710 0.000 1.255 111 I CA 0.814 61.767 61.300 -0.578 0.000 1.362 111 I CB 0.078 37.899 38.000 -0.299 0.000 1.100 111 I HN 0.878 nan 8.210 nan 0.000 0.434 112 G N 0.911 108.951 108.800 -1.267 0.000 2.340 112 G HA2 -0.086 3.874 3.960 0.000 0.000 0.282 112 G HA3 -0.086 3.874 3.960 0.000 0.000 0.282 112 G C -1.403 173.263 174.900 -0.390 0.000 1.312 112 G CA -0.352 44.301 45.100 -0.745 0.000 0.942 112 G HN 0.039 nan 8.290 nan 0.000 0.495 113 D N -0.428 119.927 120.400 -0.074 0.000 2.865 113 D HA 0.561 5.201 4.640 0.000 0.000 0.347 113 D C 0.782 177.125 176.300 0.071 0.000 1.498 113 D CA 0.785 54.821 54.000 0.061 0.000 0.787 113 D CB 0.189 41.072 40.800 0.139 0.000 1.190 113 D HN 0.870 nan 8.370 nan 0.000 0.445 114 A N 0.537 123.388 122.820 0.050 0.000 2.498 114 A HA 0.499 4.819 4.320 0.000 0.000 0.239 114 A C 1.574 179.255 177.584 0.161 0.000 1.068 114 A CA 0.416 52.494 52.037 0.069 0.000 0.766 114 A CB -0.031 18.985 19.000 0.027 0.000 1.003 114 A HN 1.153 nan 8.150 nan 0.000 0.497 115 A N 2.793 125.695 122.820 0.136 0.000 2.816 115 A HA -0.196 4.124 4.320 0.000 0.000 0.270 115 A C 0.767 178.470 177.584 0.199 0.000 1.413 115 A CA 1.090 53.245 52.037 0.197 0.000 0.866 115 A CB -2.381 16.776 19.000 0.261 0.000 1.032 115 A HN 1.954 nan 8.150 nan 0.000 0.642 116 N N -2.954 115.798 118.700 0.087 0.000 2.783 116 N HA -0.177 4.563 4.740 0.000 0.000 0.247 116 N C -0.686 174.682 175.510 -0.236 0.000 1.089 116 N CA 1.878 54.890 53.050 -0.063 0.000 0.690 116 N CB -1.626 36.783 38.487 -0.130 0.000 0.991 116 N HN 0.761 nan 8.380 nan 0.000 0.552 117 F N 0.226 120.199 119.950 0.038 0.000 2.507 117 F HA 0.323 4.850 4.527 -0.000 0.000 0.328 117 F C 0.787 176.623 175.800 0.059 0.000 1.136 117 F CA -0.799 57.233 58.000 0.054 0.000 0.930 117 F CB 1.102 40.135 39.000 0.055 0.000 1.166 117 F HN -0.052 nan 8.300 nan 0.000 0.436 118 C N 2.890 122.331 119.300 0.234 0.000 2.644 118 C HA 0.520 4.980 4.460 0.000 0.000 0.417 118 C C 0.381 175.489 174.990 0.197 0.000 1.304 118 C CA -0.793 58.362 59.018 0.229 0.000 2.035 118 C CB -0.268 27.648 27.740 0.294 0.000 2.673 118 C HN 0.749 nan 8.230 nan 0.000 0.602 119 R N 1.670 122.184 120.500 0.024 0.000 2.483 119 R HA 0.499 4.839 4.340 0.000 0.000 0.303 119 R C -1.721 174.468 176.300 -0.184 0.000 0.987 119 R CA -0.283 55.792 56.100 -0.042 0.000 0.881 119 R CB 1.151 31.379 30.300 -0.119 0.000 1.177 119 R HN 0.703 nan 8.270 nan 0.000 0.451 120 Y N 0.769 121.090 120.300 0.035 0.000 2.409 120 Y HA 0.650 5.200 4.550 0.000 0.000 0.343 120 Y C -0.046 175.870 175.900 0.027 0.000 0.973 120 Y CA -0.789 57.342 58.100 0.052 0.000 1.064 120 Y CB 2.445 40.966 38.460 0.103 0.000 1.207 120 Y HN 0.649 nan 8.280 nan 0.000 0.452 121 A N 3.100 126.020 122.820 0.166 0.000 2.340 121 A HA 0.744 5.064 4.320 0.000 0.000 0.331 121 A C -1.856 175.797 177.584 0.115 0.000 1.140 121 A CA -0.653 51.446 52.037 0.104 0.000 0.801 121 A CB 1.108 20.136 19.000 0.046 0.000 1.234 121 A HN 0.638 nan 8.150 nan 0.000 0.469 122 L N 1.883 123.159 121.223 0.088 0.000 2.298 122 L HA 0.578 4.918 4.340 0.000 0.000 0.284 122 L C -1.376 175.534 176.870 0.067 0.000 1.013 122 L CA -0.331 54.555 54.840 0.076 0.000 0.824 122 L CB 1.183 43.282 42.059 0.066 0.000 1.221 122 L HN 0.573 nan 8.230 nan 0.000 0.418 123 D N 5.751 126.190 120.400 0.064 0.000 2.210 123 D HA 0.643 5.283 4.640 0.000 0.000 0.249 123 D C -0.326 176.012 176.300 0.063 0.000 1.078 123 D CA 0.326 54.360 54.000 0.057 0.000 0.875 123 D CB 1.500 42.329 40.800 0.048 0.000 1.175 123 D HN 0.532 nan 8.370 nan 0.000 0.440 124 M N 0.380 120.018 119.600 0.063 0.000 2.631 124 M HA 0.452 4.932 4.480 0.000 0.000 0.288 124 M C -0.487 175.853 176.300 0.068 0.000 1.260 124 M CA -0.796 54.551 55.300 0.078 0.000 0.842 124 M CB 2.701 35.345 32.600 0.074 0.000 1.743 124 M HN 0.296 nan 8.290 nan 0.000 0.461 125 T N -0.904 113.702 114.554 0.086 0.000 2.893 125 T HA 0.928 5.278 4.350 0.000 0.000 0.293 125 T C -0.890 173.788 174.700 -0.037 0.000 1.027 125 T CA -0.833 61.287 62.100 0.034 0.000 0.988 125 T CB 1.813 70.708 68.868 0.046 0.000 1.043 125 T HN 0.797 nan 8.240 nan 0.000 0.461 126 A N 1.562 124.336 122.820 -0.078 0.000 2.346 126 A HA 0.943 5.263 4.320 0.000 0.000 0.313 126 A C -0.113 177.363 177.584 -0.179 0.000 1.140 126 A CA -0.935 51.020 52.037 -0.137 0.000 0.826 126 A CB 1.712 20.661 19.000 -0.085 0.000 1.332 126 A HN 1.178 nan 8.150 nan 0.000 0.457 127 S N -0.883 114.693 115.700 -0.207 0.000 2.548 127 S HA 0.751 5.221 4.470 0.000 0.000 0.276 127 S C -0.745 173.777 174.600 -0.130 0.000 1.129 127 S CA 0.087 58.172 58.200 -0.193 0.000 0.931 127 S CB 1.680 64.709 63.200 -0.286 0.000 1.068 127 S HN 1.388 nan 8.310 nan 0.000 0.480 128 T N 2.816 117.322 114.554 -0.081 0.000 2.762 128 T HA 0.612 4.962 4.350 0.000 0.000 0.301 128 T C -2.150 172.564 174.700 0.022 0.000 1.299 128 T CA -0.466 61.616 62.100 -0.030 0.000 1.005 128 T CB 1.270 70.132 68.868 -0.009 0.000 1.377 128 T HN 0.546 nan 8.240 nan 0.000 0.504 129 L N 3.247 124.496 121.223 0.043 0.000 2.276 129 L HA 0.651 4.991 4.340 0.000 0.000 0.286 129 L C -0.931 176.015 176.870 0.127 0.000 1.024 129 L CA -0.714 54.172 54.840 0.077 0.000 0.826 129 L CB 0.304 42.377 42.059 0.023 0.000 1.211 129 L HN 0.641 nan 8.230 nan 0.000 0.422 130 F N 6.491 126.499 119.950 0.096 0.000 2.438 130 F HA 0.547 5.074 4.527 -0.000 0.000 0.356 130 F C -0.371 175.455 175.800 0.044 0.000 1.099 130 F CA -0.320 57.738 58.000 0.097 0.000 1.185 130 F CB 0.411 39.519 39.000 0.180 0.000 1.115 130 F HN 0.341 nan 8.300 nan 0.000 0.526 131 I N 6.962 126.977 120.570 -0.925 0.000 2.411 131 I HA 0.390 4.560 4.170 0.000 0.000 0.284 131 I C -0.049 175.496 176.117 -0.954 0.000 1.012 131 I CA -0.991 59.901 61.300 -0.679 0.000 1.119 131 I CB 1.333 39.138 38.000 -0.325 0.000 1.261 131 I HN 0.781 nan 8.210 nan 0.000 0.448 132 A N 6.207 128.632 122.820 -0.657 0.000 2.462 132 A HA 0.246 4.566 4.320 0.000 0.000 0.243 132 A C 0.330 177.798 177.584 -0.194 0.000 1.076 132 A CA -0.325 51.512 52.037 -0.334 0.000 0.773 132 A CB 0.191 19.182 19.000 -0.014 0.000 1.010 132 A HN 0.648 nan 8.150 nan 0.000 0.493 133 E N 1.874 122.006 120.200 -0.114 0.000 2.384 133 E HA 0.090 4.440 4.350 0.000 0.000 0.266 133 E C 0.185 176.760 176.600 -0.042 0.000 1.012 133 E CA 0.288 56.647 56.400 -0.069 0.000 0.901 133 E CB 0.538 30.218 29.700 -0.032 0.000 0.967 133 E HN 0.702 nan 8.360 nan 0.000 0.435 134 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 134 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 134 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 134 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481