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 2nv4_1_A DATA FIRST_RESID 2 DATA SEQUENCE ILKPIGVVKS PFKTQNDAPR QGRFSDAVSE IAIFDEYADG LHKIENLRHI DATA SEQUENCE IVLYWXDKAS RDKLRVVPPG ETEERGVFTT RSPSRPNPIG LCVVEILEVE DATA SEQUENCE RNRLKVRWLD ALDGSPVIDI KKYSPEIDCV NQ 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.064 176.117 -0.088 0.000 1.063 2 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 2 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 3 L N 5.448 126.579 121.223 -0.153 0.000 2.312 3 L HA 0.465 4.805 4.340 0.000 0.000 0.281 3 L C 0.450 177.245 176.870 -0.124 0.000 1.070 3 L CA -0.626 54.122 54.840 -0.153 0.000 0.805 3 L CB 0.994 42.907 42.059 -0.243 0.000 1.174 3 L HN 0.540 nan 8.230 nan 0.000 0.434 4 K N 3.421 123.774 120.400 -0.078 0.000 2.293 4 K HA 0.491 4.811 4.320 0.000 0.000 0.267 4 K C -2.647 173.932 176.600 -0.035 0.000 1.010 4 K CA -1.861 54.415 56.287 -0.017 0.000 0.875 4 K CB 1.125 33.660 32.500 0.059 0.000 1.106 4 K HN 0.241 nan 8.250 nan 0.000 0.450 5 P HA -0.010 nan 4.420 nan 0.000 0.267 5 P C 0.410 177.789 177.300 0.131 0.000 1.205 5 P CA -0.122 63.036 63.100 0.096 0.000 0.765 5 P CB 0.543 32.385 31.700 0.238 0.000 0.828 6 I N -0.098 120.370 120.570 -0.170 0.000 3.956 6 I HA 0.490 4.660 4.170 0.000 0.000 0.333 6 I C 0.597 176.416 176.117 -0.497 0.000 1.302 6 I CA -0.226 60.887 61.300 -0.312 0.000 1.122 6 I CB 0.240 37.935 38.000 -0.508 0.000 1.013 6 I HN 0.408 nan 8.210 nan 0.000 0.405 7 G N 0.261 108.535 108.800 -0.877 0.000 2.342 7 G HA2 0.464 4.424 3.960 0.000 0.000 0.297 7 G HA3 0.464 4.424 3.960 0.000 0.000 0.297 7 G C -2.011 172.486 174.900 -0.672 0.000 1.313 7 G CA -0.169 44.208 45.100 -1.206 0.000 0.830 7 G HN -0.003 nan 8.290 nan 0.000 0.506 8 V N -0.838 118.841 119.914 -0.392 0.000 3.007 8 V HA 0.772 4.892 4.120 0.000 0.000 0.311 8 V C -0.741 175.305 176.094 -0.079 0.000 1.120 8 V CA -0.657 61.583 62.300 -0.100 0.000 0.980 8 V CB 2.102 33.962 31.823 0.062 0.000 1.033 8 V HN 0.888 nan 8.190 nan 0.000 0.429 9 V N 5.064 124.948 119.914 -0.049 0.000 2.539 9 V HA 0.553 4.673 4.120 0.000 0.000 0.292 9 V C -0.129 175.929 176.094 -0.060 0.000 1.045 9 V CA -0.596 61.657 62.300 -0.079 0.000 0.945 9 V CB 1.665 33.407 31.823 -0.135 0.000 0.993 9 V HN 0.863 nan 8.190 nan 0.000 0.464 10 K N 3.166 123.520 120.400 -0.078 0.000 2.413 10 K HA 0.691 5.011 4.320 0.000 0.000 0.257 10 K C -0.588 175.933 176.600 -0.131 0.000 0.946 10 K CA -0.193 56.048 56.287 -0.078 0.000 0.823 10 K CB 1.642 34.106 32.500 -0.060 0.000 1.109 10 K HN 0.958 nan 8.250 nan 0.000 0.427 11 S N 2.518 118.118 115.700 -0.166 0.000 2.705 11 S HA 0.543 5.013 4.470 0.000 0.000 0.280 11 S C -2.530 171.850 174.600 -0.366 0.000 1.174 11 S CA -0.950 57.059 58.200 -0.319 0.000 0.823 11 S CB 1.800 64.759 63.200 -0.402 0.000 1.162 11 S HN 0.529 nan 8.310 nan 0.000 0.487 12 P HA 0.304 nan 4.420 nan 0.000 0.257 12 P C -0.837 176.309 177.300 -0.258 0.000 1.281 12 P CA 0.093 62.950 63.100 -0.404 0.000 0.826 12 P CB -0.408 31.069 31.700 -0.372 0.000 1.237 13 F N 0.819 120.765 119.950 -0.007 0.000 2.313 13 F HA 0.369 4.896 4.527 -0.000 0.000 0.369 13 F C 1.532 177.333 175.800 0.001 0.000 1.109 13 F CA -0.952 57.048 58.000 -0.000 0.000 1.132 13 F CB 0.796 39.796 39.000 -0.001 0.000 1.291 13 F HN -0.347 nan 8.300 nan 0.000 0.496 14 K N 0.715 121.211 120.400 0.161 0.000 2.098 14 K HA 0.060 4.380 4.320 0.000 0.000 0.203 14 K C 0.841 177.498 176.600 0.094 0.000 1.051 14 K CA 0.837 57.182 56.287 0.096 0.000 0.957 14 K CB -0.094 32.444 32.500 0.064 0.000 0.738 14 K HN 0.660 nan 8.250 nan 0.000 0.447 15 T N -2.115 112.497 114.554 0.095 0.000 2.924 15 T HA 0.306 4.656 4.350 0.000 0.000 0.291 15 T C 0.811 175.543 174.700 0.054 0.000 1.045 15 T CA -0.758 61.382 62.100 0.066 0.000 1.015 15 T CB 1.894 70.790 68.868 0.047 0.000 1.103 15 T HN -0.173 nan 8.240 nan 0.000 0.496 16 Q N 0.772 120.592 119.800 0.033 0.000 2.268 16 Q HA -0.122 4.218 4.340 0.000 0.000 0.210 16 Q C 1.868 177.861 176.000 -0.011 0.000 0.988 16 Q CA 1.787 57.595 55.803 0.008 0.000 0.883 16 Q CB -0.497 28.243 28.738 0.003 0.000 0.911 16 Q HN 0.752 nan 8.270 nan 0.000 0.430 17 N N -0.275 118.426 118.700 0.002 0.000 2.494 17 N HA -0.091 4.649 4.740 0.000 0.000 0.182 17 N C 0.233 175.740 175.510 -0.005 0.000 1.076 17 N CA 0.798 53.845 53.050 -0.004 0.000 0.908 17 N CB 0.264 38.755 38.487 0.007 0.000 0.967 17 N HN 0.168 nan 8.380 nan 0.000 0.449 18 D N -0.645 119.761 120.400 0.010 0.000 2.379 18 D HA 0.184 4.824 4.640 0.000 0.000 0.218 18 D C 0.323 176.569 176.300 -0.090 0.000 1.006 18 D CA 0.135 54.158 54.000 0.039 0.000 0.893 18 D CB -0.182 40.705 40.800 0.144 0.000 1.019 18 D HN 0.222 nan 8.370 nan 0.000 0.503 19 A N 2.519 125.189 122.820 -0.250 0.000 2.371 19 A HA 0.434 4.754 4.320 0.000 0.000 0.257 19 A C -2.102 175.154 177.584 -0.548 0.000 1.089 19 A CA -0.849 50.705 52.037 -0.805 0.000 0.794 19 A CB -0.068 18.624 19.000 -0.514 0.000 1.029 19 A HN -0.058 nan 8.150 nan 0.000 0.488 20 P HA 0.159 nan 4.420 nan 0.000 0.274 20 P C 0.566 177.778 177.300 -0.147 0.000 1.231 20 P CA -0.455 62.485 63.100 -0.266 0.000 0.790 20 P CB 0.926 32.517 31.700 -0.182 0.000 0.951 21 R N 1.084 121.553 120.500 -0.051 0.000 2.094 21 R HA -0.142 4.198 4.340 0.000 0.000 0.239 21 R C 0.354 176.667 176.300 0.022 0.000 1.137 21 R CA 1.531 57.627 56.100 -0.008 0.000 0.943 21 R CB 0.103 30.417 30.300 0.023 0.000 0.850 21 R HN 0.525 nan 8.270 nan 0.000 0.433 22 Q N -1.647 118.199 119.800 0.077 0.000 2.292 22 Q HA 0.195 4.535 4.340 0.000 0.000 0.270 22 Q C 0.182 176.166 176.000 -0.027 0.000 1.024 22 Q CA 0.048 55.871 55.803 0.033 0.000 0.768 22 Q CB 1.991 30.767 28.738 0.063 0.000 1.250 22 Q HN 0.417 nan 8.270 nan 0.000 0.447 23 G N 1.914 110.698 108.800 -0.028 0.000 2.499 23 G HA2 -0.311 3.649 3.960 0.000 0.000 0.221 23 G HA3 -0.311 3.649 3.960 0.000 0.000 0.221 23 G C 1.306 176.186 174.900 -0.032 0.000 1.109 23 G CA 0.907 46.029 45.100 0.037 0.000 0.749 23 G HN 0.442 nan 8.290 nan 0.000 0.568 24 R N 0.038 120.316 120.500 -0.369 0.000 2.193 24 R HA 0.025 4.365 4.340 0.000 0.000 0.229 24 R C 1.004 176.887 176.300 -0.695 0.000 1.110 24 R CA 0.747 56.365 56.100 -0.804 0.000 0.988 24 R CB -0.523 29.097 30.300 -1.132 0.000 0.871 24 R HN 0.346 nan 8.270 nan 0.000 0.458 25 F N -0.529 119.360 119.950 -0.101 0.000 2.645 25 F HA 0.405 4.932 4.527 0.000 0.000 0.300 25 F C 0.335 176.147 175.800 0.020 0.000 1.115 25 F CA -0.241 57.725 58.000 -0.055 0.000 1.355 25 F CB 0.025 38.989 39.000 -0.060 0.000 1.026 25 F HN -0.121 nan 8.300 nan 0.000 0.536 26 S N -0.467 115.346 115.700 0.187 0.000 2.542 26 S HA 0.347 4.817 4.470 0.000 0.000 0.293 26 S C 0.308 175.063 174.600 0.259 0.000 1.089 26 S CA -0.687 57.640 58.200 0.212 0.000 0.961 26 S CB 1.224 64.549 63.200 0.209 0.000 1.062 26 S HN 0.160 nan 8.310 nan 0.000 0.483 27 D N 2.086 122.611 120.400 0.210 0.000 2.369 27 D HA 0.225 4.865 4.640 0.000 0.000 0.211 27 D C 0.731 177.109 176.300 0.130 0.000 1.077 27 D CA 0.129 54.234 54.000 0.175 0.000 0.842 27 D CB 0.491 41.368 40.800 0.129 0.000 0.947 27 D HN 0.635 nan 8.370 nan 0.000 0.509 28 A N 0.957 123.882 122.820 0.174 0.000 2.531 28 A HA 0.211 4.531 4.320 0.000 0.000 0.236 28 A C 0.402 178.002 177.584 0.026 0.000 1.062 28 A CA 0.047 52.150 52.037 0.110 0.000 0.760 28 A CB 0.592 19.728 19.000 0.228 0.000 0.995 28 A HN -0.007 nan 8.150 nan 0.000 0.501 29 V N 2.881 122.756 119.914 -0.065 0.000 2.439 29 V HA 0.455 4.575 4.120 0.000 0.000 0.282 29 V C 0.447 176.450 176.094 -0.151 0.000 1.039 29 V CA -0.077 62.166 62.300 -0.096 0.000 0.913 29 V CB 1.391 33.159 31.823 -0.091 0.000 0.983 29 V HN 0.949 nan 8.190 nan 0.000 0.460 30 S N 3.366 118.987 115.700 -0.131 0.000 2.607 30 S HA 0.581 5.051 4.470 0.000 0.000 0.303 30 S C -0.637 173.892 174.600 -0.118 0.000 1.086 30 S CA -0.701 57.409 58.200 -0.149 0.000 0.995 30 S CB 2.052 65.181 63.200 -0.119 0.000 1.084 30 S HN 0.829 nan 8.310 nan 0.000 0.507 31 E N 1.342 121.474 120.200 -0.113 0.000 2.210 31 E HA 0.495 4.845 4.350 0.000 0.000 0.266 31 E C -1.487 175.061 176.600 -0.085 0.000 0.883 31 E CA -0.511 55.835 56.400 -0.090 0.000 0.761 31 E CB 0.894 30.547 29.700 -0.078 0.000 1.156 31 E HN 0.519 nan 8.360 nan 0.000 0.412 32 I N 3.536 124.059 120.570 -0.078 0.000 2.359 32 I HA 0.347 4.517 4.170 0.000 0.000 0.284 32 I C -0.374 175.696 176.117 -0.078 0.000 1.018 32 I CA -0.551 60.700 61.300 -0.081 0.000 1.173 32 I CB 1.524 39.481 38.000 -0.071 0.000 1.326 32 I HN 0.484 nan 8.210 nan 0.000 0.462 33 A N 8.250 131.017 122.820 -0.090 0.000 2.341 33 A HA 0.579 4.899 4.320 0.000 0.000 0.326 33 A C -0.174 177.315 177.584 -0.157 0.000 1.402 33 A CA -0.486 51.507 52.037 -0.073 0.000 0.957 33 A CB 0.074 19.061 19.000 -0.023 0.000 1.151 33 A HN 0.513 nan 8.150 nan 0.000 0.533 34 I N 2.878 123.381 120.570 -0.112 0.000 2.474 34 I HA 0.192 4.362 4.170 0.000 0.000 0.287 34 I C 0.011 176.131 176.117 0.005 0.000 1.048 34 I CA -0.515 60.700 61.300 -0.142 0.000 1.383 34 I CB 0.019 38.002 38.000 -0.028 0.000 1.412 34 I HN 0.430 nan 8.210 nan 0.000 0.531 35 F N 4.290 124.332 119.950 0.153 0.000 2.518 35 F HA 0.062 4.589 4.527 -0.000 0.000 0.359 35 F C 1.799 177.638 175.800 0.065 0.000 1.118 35 F CA -0.152 57.920 58.000 0.119 0.000 1.287 35 F CB -0.222 38.881 39.000 0.172 0.000 1.132 35 F HN 0.457 nan 8.300 nan 0.000 0.587 36 D N 1.229 121.756 120.400 0.213 0.000 2.149 36 D HA -0.208 4.432 4.640 0.000 0.000 0.194 36 D C 1.981 178.282 176.300 0.002 0.000 1.001 36 D CA 1.756 55.804 54.000 0.080 0.000 0.849 36 D CB -0.191 40.630 40.800 0.035 0.000 0.939 36 D HN 0.656 nan 8.370 nan 0.000 0.449 37 E N -0.109 120.026 120.200 -0.108 0.000 2.472 37 E HA -0.185 4.165 4.350 0.000 0.000 0.200 37 E C 0.830 177.179 176.600 -0.419 0.000 1.046 37 E CA 0.828 57.039 56.400 -0.316 0.000 0.871 37 E CB -0.369 29.033 29.700 -0.497 0.000 0.806 37 E HN 0.455 nan 8.360 nan 0.000 0.533 38 Y N -0.421 119.941 120.300 0.103 0.000 2.432 38 Y HA 0.495 5.045 4.550 -0.000 0.000 0.252 38 Y C 2.334 178.267 175.900 0.055 0.000 1.097 38 Y CA -0.223 57.922 58.100 0.074 0.000 1.250 38 Y CB -0.002 38.505 38.460 0.079 0.000 1.245 38 Y HN 0.097 nan 8.280 nan 0.000 0.522 39 A N 0.402 123.321 122.820 0.165 0.000 2.009 39 A HA -0.316 4.004 4.320 0.000 0.000 0.222 39 A C 1.816 179.460 177.584 0.100 0.000 1.175 39 A CA 2.455 54.560 52.037 0.112 0.000 0.651 39 A CB -0.691 18.357 19.000 0.081 0.000 0.815 39 A HN 0.391 nan 8.150 nan 0.000 0.459 40 D N -0.783 119.674 120.400 0.094 0.000 2.378 40 D HA 0.031 4.671 4.640 0.000 0.000 0.222 40 D C 1.676 178.040 176.300 0.107 0.000 0.980 40 D CA 1.044 55.097 54.000 0.088 0.000 0.907 40 D CB -0.370 40.462 40.800 0.052 0.000 0.899 40 D HN 0.349 nan 8.370 nan 0.000 0.527 41 G N -0.676 108.194 108.800 0.117 0.000 2.813 41 G HA2 -0.030 3.930 3.960 0.000 0.000 0.209 41 G HA3 -0.030 3.930 3.960 0.000 0.000 0.209 41 G C 1.070 176.026 174.900 0.095 0.000 1.150 41 G CA 0.004 45.167 45.100 0.105 0.000 0.785 41 G HN 0.235 nan 8.290 nan 0.000 0.535 42 L N 0.304 121.584 121.223 0.095 0.000 2.592 42 L HA 0.208 4.548 4.340 0.000 0.000 0.227 42 L C 1.179 178.091 176.870 0.070 0.000 1.127 42 L CA -0.417 54.462 54.840 0.065 0.000 0.884 42 L CB -0.625 41.460 42.059 0.043 0.000 1.065 42 L HN 0.290 nan 8.230 nan 0.000 0.457 43 H N 3.409 122.491 119.070 0.020 0.000 3.237 43 H HA -0.094 4.463 4.556 0.000 0.000 0.270 43 H C 0.305 175.639 175.328 0.011 0.000 0.900 43 H CA 0.715 56.772 56.048 0.014 0.000 1.415 43 H CB 0.353 30.125 29.762 0.016 0.000 1.484 43 H HN 0.105 nan 8.280 nan 0.000 0.540 44 K N 3.828 123.983 120.400 -0.408 0.000 3.423 44 K HA -0.217 4.103 4.320 0.000 0.000 0.306 44 K C 1.275 177.811 176.600 -0.107 0.000 1.331 44 K CA 0.889 57.011 56.287 -0.274 0.000 0.905 44 K CB -1.757 30.614 32.500 -0.216 0.000 1.332 44 K HN 0.732 nan 8.250 nan 0.000 0.473 45 I N 1.715 122.242 120.570 -0.073 0.000 2.676 45 I HA -0.155 4.015 4.170 0.000 0.000 0.259 45 I C 2.117 178.204 176.117 -0.051 0.000 1.194 45 I CA 1.235 62.513 61.300 -0.037 0.000 1.473 45 I CB 0.140 38.128 38.000 -0.019 0.000 1.096 45 I HN 0.198 nan 8.210 nan 0.000 0.443 46 E N 0.168 120.327 120.200 -0.068 0.000 2.463 46 E HA -0.217 4.133 4.350 0.000 0.000 0.201 46 E C 0.831 177.394 176.600 -0.062 0.000 1.045 46 E CA 0.840 57.199 56.400 -0.067 0.000 0.872 46 E CB -0.703 28.955 29.700 -0.070 0.000 0.797 46 E HN 0.522 nan 8.360 nan 0.000 0.538 47 N N 0.105 118.772 118.700 -0.055 0.000 2.412 47 N HA 0.076 4.816 4.740 0.000 0.000 0.184 47 N C -0.270 175.223 175.510 -0.028 0.000 1.101 47 N CA 0.302 53.328 53.050 -0.040 0.000 0.881 47 N CB 0.266 38.733 38.487 -0.033 0.000 0.969 47 N HN 0.071 nan 8.380 nan 0.000 0.459 48 L N 0.034 121.237 121.223 -0.033 0.000 2.331 48 L HA 0.428 4.768 4.340 0.000 0.000 0.275 48 L C 1.303 178.124 176.870 -0.081 0.000 1.022 48 L CA -0.195 54.631 54.840 -0.022 0.000 0.812 48 L CB 1.863 43.926 42.059 0.008 0.000 1.257 48 L HN -0.041 nan 8.230 nan 0.000 0.435 49 R N 0.858 121.284 120.500 -0.123 0.000 2.142 49 R HA 0.137 4.477 4.340 0.000 0.000 0.204 49 R C -0.147 175.836 176.300 -0.528 0.000 1.059 49 R CA 0.846 56.737 56.100 -0.349 0.000 1.055 49 R CB 0.199 30.239 30.300 -0.432 0.000 0.976 49 R HN 0.689 nan 8.270 nan 0.000 0.483 50 H N -0.193 118.903 119.070 0.043 0.000 2.538 50 H HA 0.516 5.072 4.556 -0.000 0.000 0.353 50 H C -0.463 174.939 175.328 0.122 0.000 1.109 50 H CA -0.583 55.488 56.048 0.038 0.000 1.192 50 H CB 1.963 31.729 29.762 0.007 0.000 1.555 50 H HN 0.179 nan 8.280 nan 0.000 0.518 51 I N -0.539 120.146 120.570 0.191 0.000 3.074 51 I HA 0.563 4.733 4.170 0.000 0.000 0.310 51 I C -1.044 175.175 176.117 0.169 0.000 1.153 51 I CA -1.230 60.174 61.300 0.174 0.000 0.993 51 I CB 2.365 40.417 38.000 0.087 0.000 1.237 51 I HN 0.414 nan 8.210 nan 0.000 0.443 52 I N 3.304 123.972 120.570 0.164 0.000 2.354 52 I HA 0.443 4.613 4.170 0.000 0.000 0.292 52 I C -0.697 175.489 176.117 0.115 0.000 0.989 52 I CA -0.995 60.393 61.300 0.148 0.000 1.188 52 I CB 1.944 40.038 38.000 0.157 0.000 1.342 52 I HN 0.284 nan 8.210 nan 0.000 0.457 53 V N 7.539 127.528 119.914 0.125 0.000 2.417 53 V HA 0.390 4.510 4.120 0.000 0.000 0.291 53 V C -0.322 175.877 176.094 0.174 0.000 1.024 53 V CA -0.589 61.792 62.300 0.137 0.000 0.861 53 V CB 1.768 33.676 31.823 0.141 0.000 0.985 53 V HN 0.380 nan 8.190 nan 0.000 0.436 54 L N 6.908 128.220 121.223 0.148 0.000 2.305 54 L HA 0.615 4.955 4.340 0.000 0.000 0.284 54 L C -0.455 176.538 176.870 0.206 0.000 1.013 54 L CA -0.148 54.767 54.840 0.124 0.000 0.819 54 L CB 1.062 43.167 42.059 0.077 0.000 1.227 54 L HN 0.725 nan 8.230 nan 0.000 0.417 55 Y N 0.845 121.201 120.300 0.093 0.000 2.662 55 Y HA 0.666 5.216 4.550 -0.000 0.000 0.335 55 Y C -0.661 175.366 175.900 0.211 0.000 1.066 55 Y CA -1.539 56.637 58.100 0.128 0.000 1.116 55 Y CB 1.100 39.614 38.460 0.090 0.000 1.308 55 Y HN 0.550 nan 8.280 nan 0.000 0.502 59 K N 1.079 121.497 120.400 0.030 0.000 2.417 59 K HA 0.589 4.909 4.320 0.000 0.000 0.196 59 K C 0.642 177.230 176.600 -0.019 0.000 1.023 59 K CA 0.222 56.523 56.287 0.023 0.000 1.122 59 K CB 1.107 33.628 32.500 0.035 0.000 0.850 59 K HN 0.374 nan 8.250 nan 0.000 0.521 60 A N 1.363 124.138 122.820 -0.075 0.000 2.340 60 A HA 0.248 4.568 4.320 0.000 0.000 0.268 60 A C 0.216 177.747 177.584 -0.089 0.000 1.100 60 A CA -0.240 51.734 52.037 -0.104 0.000 0.803 60 A CB 0.590 19.481 19.000 -0.181 0.000 1.043 60 A HN 0.134 nan 8.150 nan 0.000 0.488 61 S N 0.200 115.856 115.700 -0.074 0.000 2.528 61 S HA 0.213 4.683 4.470 0.000 0.000 0.277 61 S C 0.930 175.489 174.600 -0.068 0.000 1.297 61 S CA -0.426 57.742 58.200 -0.054 0.000 1.052 61 S CB 0.120 63.292 63.200 -0.046 0.000 0.917 61 S HN 0.617 nan 8.310 nan 0.000 0.492 62 R N 2.048 122.526 120.500 -0.037 0.000 2.334 62 R HA 0.129 4.469 4.340 0.000 0.000 0.216 62 R C -0.207 176.084 176.300 -0.015 0.000 0.905 62 R CA 0.514 56.599 56.100 -0.025 0.000 1.064 62 R CB 0.042 30.358 30.300 0.027 0.000 1.046 62 R HN 0.713 nan 8.270 nan 0.000 0.508 63 D N -0.526 119.860 120.400 -0.024 0.000 2.535 63 D HA 0.049 4.689 4.640 0.000 0.000 0.229 63 D C -0.058 176.215 176.300 -0.044 0.000 1.238 63 D CA -0.342 53.645 54.000 -0.021 0.000 0.824 63 D CB 0.331 41.127 40.800 -0.006 0.000 1.045 63 D HN -0.163 nan 8.370 nan 0.000 0.500 64 K N 0.717 121.076 120.400 -0.069 0.000 2.211 64 K HA 0.305 4.625 4.320 0.000 0.000 0.275 64 K C -0.308 176.208 176.600 -0.139 0.000 1.024 64 K CA -0.635 55.600 56.287 -0.088 0.000 0.887 64 K CB 0.934 33.383 32.500 -0.084 0.000 1.084 64 K HN -0.061 nan 8.250 nan 0.000 0.463 65 L N 3.296 124.433 121.223 -0.144 0.000 2.749 65 L HA 0.299 4.639 4.340 0.000 0.000 0.242 65 L C -0.023 176.726 176.870 -0.201 0.000 1.103 65 L CA 0.571 55.280 54.840 -0.219 0.000 0.906 65 L CB 0.240 42.203 42.059 -0.161 0.000 1.228 65 L HN 0.540 nan 8.230 nan 0.000 0.517 66 R N -1.070 119.352 120.500 -0.131 0.000 2.599 66 R HA 0.736 5.076 4.340 0.000 0.000 0.295 66 R C -1.366 174.881 176.300 -0.089 0.000 0.963 66 R CA -0.360 55.679 56.100 -0.102 0.000 0.883 66 R CB 3.174 33.434 30.300 -0.068 0.000 1.171 66 R HN -0.175 nan 8.270 nan 0.000 0.450 67 V N 2.717 122.582 119.914 -0.081 0.000 3.147 67 V HA 0.478 4.598 4.120 0.000 0.000 0.306 67 V C -1.473 174.590 176.094 -0.052 0.000 1.209 67 V CA -0.705 61.554 62.300 -0.068 0.000 1.023 67 V CB 2.758 34.533 31.823 -0.080 0.000 1.059 67 V HN 0.453 nan 8.190 nan 0.000 0.435 68 V N 5.989 125.877 119.914 -0.043 0.000 2.313 68 V HA 0.440 4.560 4.120 0.000 0.000 0.278 68 V C -2.229 173.844 176.094 -0.034 0.000 1.017 68 V CA -1.502 60.777 62.300 -0.035 0.000 0.823 68 V CB 1.113 32.918 31.823 -0.030 0.000 1.010 68 V HN 0.864 nan 8.190 nan 0.000 0.443 69 P HA 0.150 nan 4.420 nan 0.000 0.268 69 P C -2.439 174.844 177.300 -0.027 0.000 1.208 69 P CA -0.906 62.177 63.100 -0.029 0.000 0.777 69 P CB -0.133 31.552 31.700 -0.024 0.000 0.875 70 P HA -0.073 nan 4.420 nan 0.000 0.264 70 P C 0.861 178.144 177.300 -0.029 0.000 1.183 70 P CA 1.082 64.165 63.100 -0.028 0.000 0.763 70 P CB 0.218 31.901 31.700 -0.029 0.000 0.807 71 G N 1.429 110.212 108.800 -0.029 0.000 2.234 71 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 71 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 71 G C 0.168 175.052 174.900 -0.026 0.000 0.987 71 G CA -0.017 45.065 45.100 -0.030 0.000 0.625 71 G HN 0.585 nan 8.290 nan 0.000 0.532 72 E N -0.156 120.029 120.200 -0.025 0.000 2.280 72 E HA 0.619 4.969 4.350 0.000 0.000 0.261 72 E C 0.882 177.469 176.600 -0.021 0.000 1.088 72 E CA 0.176 56.563 56.400 -0.022 0.000 0.915 72 E CB 0.990 30.677 29.700 -0.022 0.000 1.141 72 E HN 0.118 nan 8.360 nan 0.000 0.433 73 T N -0.115 114.427 114.554 -0.019 0.000 2.999 73 T HA 0.085 4.435 4.350 0.000 0.000 0.247 73 T C 0.096 174.785 174.700 -0.018 0.000 1.012 73 T CA 0.101 62.190 62.100 -0.018 0.000 1.048 73 T CB 0.495 69.354 68.868 -0.016 0.000 1.020 73 T HN 0.162 nan 8.240 nan 0.000 0.478 74 E N 2.281 122.470 120.200 -0.018 0.000 2.222 74 E HA 0.418 4.768 4.350 0.000 0.000 0.267 74 E C -0.483 176.104 176.600 -0.021 0.000 0.963 74 E CA -0.432 55.957 56.400 -0.018 0.000 0.837 74 E CB 1.612 31.303 29.700 -0.015 0.000 1.183 74 E HN 0.483 nan 8.360 nan 0.000 0.403 75 E N 1.298 121.484 120.200 -0.023 0.000 2.345 75 E HA 0.441 4.791 4.350 0.000 0.000 0.259 75 E C -0.093 176.490 176.600 -0.028 0.000 1.117 75 E CA -0.563 55.820 56.400 -0.029 0.000 0.913 75 E CB 0.911 30.591 29.700 -0.033 0.000 1.057 75 E HN 0.451 nan 8.360 nan 0.000 0.432 76 R N -0.060 120.419 120.500 -0.036 0.000 2.734 76 R HA 0.609 4.949 4.340 0.000 0.000 0.271 76 R C -0.180 176.089 176.300 -0.052 0.000 1.021 76 R CA -0.989 55.092 56.100 -0.031 0.000 0.893 76 R CB 0.735 31.022 30.300 -0.021 0.000 1.244 76 R HN 0.668 nan 8.270 nan 0.000 0.464 77 G N 0.102 108.874 108.800 -0.046 0.000 2.484 77 G HA2 0.229 4.189 3.960 0.000 0.000 0.235 77 G HA3 0.229 4.189 3.960 0.000 0.000 0.235 77 G C 1.092 175.909 174.900 -0.138 0.000 1.282 77 G CA -0.182 44.863 45.100 -0.092 0.000 0.857 77 G HN 0.606 nan 8.290 nan 0.000 0.571 78 V N 0.030 119.768 119.914 -0.292 0.000 2.626 78 V HA -0.046 4.074 4.120 0.000 0.000 0.252 78 V C 2.081 178.056 176.094 -0.199 0.000 1.067 78 V CA 1.147 63.276 62.300 -0.287 0.000 1.081 78 V CB -0.918 30.670 31.823 -0.391 0.000 0.686 78 V HN 0.494 nan 8.190 nan 0.000 0.468 79 F N 2.599 122.535 119.950 -0.023 0.000 2.604 79 F HA 0.065 4.592 4.527 0.001 0.000 0.298 79 F C 2.377 178.166 175.800 -0.019 0.000 1.131 79 F CA 1.177 59.165 58.000 -0.021 0.000 1.457 79 F CB -1.238 37.753 39.000 -0.016 0.000 1.095 79 F HN 0.436 nan 8.300 nan 0.000 0.574 80 T N -3.659 110.963 114.554 0.113 0.000 3.105 80 T HA 0.219 4.569 4.350 0.000 0.000 0.253 80 T C 0.663 175.382 174.700 0.031 0.000 1.047 80 T CA 0.461 62.601 62.100 0.066 0.000 0.944 80 T CB -0.617 68.277 68.868 0.042 0.000 1.016 80 T HN 0.203 nan 8.240 nan 0.000 0.544 81 T N -1.177 113.389 114.554 0.020 0.000 2.645 81 T HA 0.608 4.958 4.350 0.000 0.000 0.273 81 T C -0.030 174.671 174.700 0.001 0.000 0.960 81 T CA -1.069 61.031 62.100 -0.000 0.000 1.051 81 T CB 1.711 70.563 68.868 -0.026 0.000 1.366 81 T HN -0.085 nan 8.240 nan 0.000 0.536 82 R N 0.723 121.216 120.500 -0.013 0.000 2.596 82 R HA 0.310 4.650 4.340 0.000 0.000 0.369 82 R C 0.718 176.994 176.300 -0.040 0.000 1.042 82 R CA -0.158 55.931 56.100 -0.019 0.000 1.120 82 R CB -0.066 30.229 30.300 -0.009 0.000 1.353 82 R HN 0.848 nan 8.270 nan 0.000 0.564 83 S N 1.623 117.293 115.700 -0.051 0.000 2.558 83 S HA 0.095 4.565 4.470 0.000 0.000 0.288 83 S C -1.041 173.505 174.600 -0.089 0.000 1.318 83 S CA -0.752 57.408 58.200 -0.067 0.000 1.056 83 S CB 1.044 64.197 63.200 -0.078 0.000 0.853 83 S HN 0.015 nan 8.310 nan 0.000 0.505 84 P HA -0.051 nan 4.420 nan 0.000 0.217 84 P C 0.517 177.728 177.300 -0.149 0.000 1.150 84 P CA 0.875 63.903 63.100 -0.120 0.000 0.832 84 P CB -0.446 31.201 31.700 -0.088 0.000 0.787 85 S N 1.524 117.148 115.700 -0.126 0.000 2.505 85 S HA 0.450 4.920 4.470 0.000 0.000 0.276 85 S C 0.305 174.812 174.600 -0.155 0.000 1.274 85 S CA -0.599 57.521 58.200 -0.134 0.000 1.053 85 S CB 0.333 63.469 63.200 -0.107 0.000 0.919 85 S HN 0.326 nan 8.310 nan 0.000 0.490 86 R N 1.055 121.462 120.500 -0.154 0.000 2.825 86 R HA 0.310 4.650 4.340 0.000 0.000 0.274 86 R C -3.288 172.963 176.300 -0.082 0.000 1.026 86 R CA -1.641 54.369 56.100 -0.151 0.000 0.867 86 R CB -0.413 29.820 30.300 -0.112 0.000 1.268 86 R HN 0.274 nan 8.270 nan 0.000 0.491 87 P HA -0.165 nan 4.420 nan 0.000 0.217 87 P C -0.536 176.806 177.300 0.069 0.000 1.151 87 P CA 1.488 64.624 63.100 0.059 0.000 0.849 87 P CB 0.013 31.801 31.700 0.146 0.000 0.787 88 N N -1.572 117.161 118.700 0.056 0.000 2.746 88 N HA 0.211 4.951 4.740 0.000 0.000 0.250 88 N C -2.723 172.657 175.510 -0.218 0.000 1.146 88 N CA -1.455 51.624 53.050 0.048 0.000 0.828 88 N CB 0.907 39.510 38.487 0.192 0.000 1.158 88 N HN -0.049 nan 8.380 nan 0.000 0.519 89 P HA 0.010 nan 4.420 nan 0.000 0.232 89 P C -0.663 176.178 177.300 -0.764 0.000 1.606 89 P CA 0.484 63.169 63.100 -0.692 0.000 1.105 89 P CB -0.241 30.978 31.700 -0.802 0.000 1.919 90 I N 1.010 121.350 120.570 -0.383 0.000 2.312 90 I HA 0.257 4.427 4.170 0.000 0.000 0.291 90 I C 1.254 177.157 176.117 -0.357 0.000 1.031 90 I CA -0.409 60.752 61.300 -0.233 0.000 1.293 90 I CB 1.265 39.258 38.000 -0.011 0.000 1.403 90 I HN 0.140 nan 8.210 nan 0.000 0.484 91 G N 6.758 115.144 108.800 -0.689 0.000 2.370 91 G HA2 0.480 4.440 3.960 0.000 0.000 0.272 91 G HA3 0.480 4.440 3.960 0.000 0.000 0.272 91 G C -1.031 173.594 174.900 -0.457 0.000 1.208 91 G CA -0.317 44.226 45.100 -0.928 0.000 0.856 91 G HN 0.438 nan 8.290 nan 0.000 0.500 92 L N 3.018 124.141 121.223 -0.166 0.000 2.343 92 L HA 0.694 5.034 4.340 0.000 0.000 0.278 92 L C -0.693 176.218 176.870 0.069 0.000 0.996 92 L CA -0.583 54.252 54.840 -0.008 0.000 0.831 92 L CB 1.197 43.251 42.059 -0.009 0.000 1.232 92 L HN 0.494 nan 8.230 nan 0.000 0.413 93 C N 3.560 122.941 119.300 0.135 0.000 2.698 93 C HA 0.671 5.131 4.460 0.000 0.000 0.309 93 C C -0.406 174.658 174.990 0.124 0.000 1.186 93 C CA -1.041 58.058 59.018 0.135 0.000 1.474 93 C CB 2.093 29.952 27.740 0.200 0.000 2.020 93 C HN 0.542 nan 8.230 nan 0.000 0.474 94 V N 3.756 123.727 119.914 0.094 0.000 2.350 94 V HA 0.568 4.688 4.120 0.000 0.000 0.276 94 V C 0.168 176.396 176.094 0.222 0.000 1.028 94 V CA -0.092 62.257 62.300 0.082 0.000 0.860 94 V CB 1.119 32.893 31.823 -0.081 0.000 0.990 94 V HN 0.769 nan 8.190 nan 0.000 0.453 95 V N 2.057 122.091 119.914 0.200 0.000 3.019 95 V HA 0.716 4.836 4.120 0.000 0.000 0.317 95 V C -0.426 175.675 176.094 0.013 0.000 1.094 95 V CA -0.879 61.525 62.300 0.173 0.000 1.000 95 V CB 2.088 33.945 31.823 0.056 0.000 1.060 95 V HN 0.845 nan 8.190 nan 0.000 0.443 96 E N 1.725 121.688 120.200 -0.396 0.000 2.133 96 E HA 0.508 4.858 4.350 0.000 0.000 0.274 96 E C -0.830 175.526 176.600 -0.406 0.000 0.930 96 E CA -0.807 55.283 56.400 -0.515 0.000 0.770 96 E CB 1.447 30.514 29.700 -1.055 0.000 1.104 96 E HN 0.747 nan 8.360 nan 0.000 0.403 97 I N 6.081 126.470 120.570 -0.301 0.000 2.533 97 I HA -0.051 4.119 4.170 0.000 0.000 0.284 97 I C 0.935 176.914 176.117 -0.232 0.000 1.109 97 I CA 0.300 61.469 61.300 -0.219 0.000 1.412 97 I CB 0.624 38.527 38.000 -0.161 0.000 1.396 97 I HN 0.685 nan 8.210 nan 0.000 0.543 98 L N 5.021 126.129 121.223 -0.192 0.000 2.575 98 L HA 0.356 4.696 4.340 0.000 0.000 0.228 98 L C 0.637 177.436 176.870 -0.119 0.000 1.075 98 L CA 0.342 55.083 54.840 -0.165 0.000 0.867 98 L CB 0.249 42.211 42.059 -0.162 0.000 1.097 98 L HN 0.642 nan 8.230 nan 0.000 0.485 99 E N 0.236 120.372 120.200 -0.107 0.000 2.388 99 E HA 0.367 4.717 4.350 0.000 0.000 0.280 99 E C -1.645 174.911 176.600 -0.073 0.000 1.019 99 E CA -0.540 55.810 56.400 -0.082 0.000 0.806 99 E CB 2.704 32.361 29.700 -0.070 0.000 1.246 99 E HN -0.168 nan 8.360 nan 0.000 0.443 100 V N 0.748 120.625 119.914 -0.061 0.000 2.380 100 V HA 0.609 4.729 4.120 0.000 0.000 0.286 100 V C -0.692 175.379 176.094 -0.039 0.000 1.015 100 V CA -0.718 61.552 62.300 -0.051 0.000 0.834 100 V CB 1.271 33.063 31.823 -0.051 0.000 1.009 100 V HN 0.668 nan 8.190 nan 0.000 0.428 101 E N 5.318 125.497 120.200 -0.034 0.000 2.267 101 E HA 0.538 4.888 4.350 0.000 0.000 0.241 101 E C 0.736 177.327 176.600 -0.015 0.000 0.950 101 E CA -0.261 56.124 56.400 -0.025 0.000 0.776 101 E CB 0.106 29.791 29.700 -0.026 0.000 1.207 101 E HN 0.698 nan 8.360 nan 0.000 0.436 102 R N 2.042 122.535 120.500 -0.011 0.000 3.956 102 R HA -0.254 4.086 4.340 0.000 0.000 0.281 102 R C 0.512 176.815 176.300 0.006 0.000 0.339 102 R CA 2.014 58.114 56.100 0.000 0.000 1.009 102 R CB -1.762 28.541 30.300 0.006 0.000 0.951 102 R HN 0.718 nan 8.270 nan 0.000 0.579 103 N N 2.758 121.465 118.700 0.012 0.000 2.275 103 N HA 0.119 4.859 4.740 0.000 0.000 0.236 103 N C -0.396 175.115 175.510 0.002 0.000 1.154 103 N CA 0.031 53.093 53.050 0.019 0.000 0.866 103 N CB 0.635 39.148 38.487 0.043 0.000 1.093 103 N HN 0.328 nan 8.380 nan 0.000 0.515 104 R N 0.323 120.817 120.500 -0.011 0.000 2.686 104 R HA 0.576 4.916 4.340 0.000 0.000 0.286 104 R C -0.852 175.426 176.300 -0.037 0.000 0.969 104 R CA -0.656 55.429 56.100 -0.026 0.000 0.898 104 R CB 2.302 32.589 30.300 -0.022 0.000 1.183 104 R HN 0.018 nan 8.270 nan 0.000 0.456 105 L N 2.704 123.898 121.223 -0.049 0.000 2.362 105 L HA 0.521 4.861 4.340 0.000 0.000 0.275 105 L C -0.352 176.475 176.870 -0.073 0.000 0.998 105 L CA -1.191 53.613 54.840 -0.060 0.000 0.820 105 L CB 1.766 43.789 42.059 -0.059 0.000 1.270 105 L HN 0.297 nan 8.230 nan 0.000 0.415 106 K N 3.701 124.051 120.400 -0.082 0.000 2.211 106 K HA 0.648 4.968 4.320 0.000 0.000 0.275 106 K C -0.469 176.059 176.600 -0.119 0.000 1.024 106 K CA -0.338 55.893 56.287 -0.094 0.000 0.887 106 K CB 2.372 34.819 32.500 -0.088 0.000 1.084 106 K HN 0.498 nan 8.250 nan 0.000 0.463 107 V N 0.121 119.958 119.914 -0.128 0.000 3.182 107 V HA 0.759 4.879 4.120 0.000 0.000 0.308 107 V C -1.008 174.979 176.094 -0.178 0.000 1.240 107 V CA -1.313 60.885 62.300 -0.170 0.000 1.063 107 V CB 2.388 34.130 31.823 -0.135 0.000 1.076 107 V HN 0.886 nan 8.190 nan 0.000 0.446 108 R N -0.448 119.882 120.500 -0.282 0.000 2.808 108 R HA 0.686 5.026 4.340 0.000 0.000 0.272 108 R C -0.896 175.281 176.300 -0.204 0.000 0.995 108 R CA -0.335 55.615 56.100 -0.250 0.000 0.917 108 R CB 1.179 31.267 30.300 -0.354 0.000 1.217 108 R HN 1.024 nan 8.270 nan 0.000 0.471 109 W N -0.564 120.745 121.300 0.014 0.000 1.266 109 W HA -0.174 4.486 4.660 -0.000 0.000 0.245 109 W C -0.675 175.849 176.519 0.008 0.000 1.005 109 W CA -0.587 56.749 57.345 -0.016 0.000 0.396 109 W CB -1.850 27.573 29.460 -0.060 0.000 2.016 109 W HN 0.524 nan 8.180 nan 0.000 1.120 110 L N 3.279 124.630 121.223 0.214 0.000 2.326 110 L HA 0.444 4.784 4.340 0.000 0.000 0.278 110 L C 0.961 177.950 176.870 0.198 0.000 1.092 110 L CA 0.652 55.580 54.840 0.146 0.000 0.810 110 L CB 0.667 42.752 42.059 0.043 0.000 1.153 110 L HN 0.087 nan 8.230 nan 0.000 0.439 111 D N 2.983 123.473 120.400 0.151 0.000 2.788 111 D HA 0.376 5.016 4.640 0.000 0.000 0.289 111 D C -0.179 176.177 176.300 0.093 0.000 1.340 111 D CA -0.199 53.880 54.000 0.133 0.000 0.831 111 D CB 0.338 41.161 40.800 0.039 0.000 1.103 111 D HN 0.546 nan 8.370 nan 0.000 0.476 112 A N 0.514 123.275 122.820 -0.098 0.000 2.327 112 A HA 0.513 4.833 4.320 0.000 0.000 0.283 112 A C -0.136 177.464 177.584 0.026 0.000 1.127 112 A CA -0.622 51.195 52.037 -0.367 0.000 0.810 112 A CB 0.431 18.761 19.000 -1.116 0.000 1.066 112 A HN 0.271 nan 8.150 nan 0.000 0.492 113 L N 1.549 122.817 121.223 0.075 0.000 2.456 113 L HA 0.110 4.450 4.340 0.000 0.000 0.272 113 L C 0.624 177.532 176.870 0.063 0.000 1.189 113 L CA 0.378 55.299 54.840 0.135 0.000 0.846 113 L CB 0.179 42.309 42.059 0.119 0.000 1.111 113 L HN 0.799 nan 8.230 nan 0.000 0.475 114 D N 1.792 122.226 120.400 0.057 0.000 2.531 114 D HA 0.324 4.964 4.640 0.000 0.000 0.239 114 D C 1.085 177.402 176.300 0.029 0.000 1.144 114 D CA 1.635 55.638 54.000 0.005 0.000 0.869 114 D CB 0.497 41.294 40.800 -0.006 0.000 1.160 114 D HN 0.733 nan 8.370 nan 0.000 0.484 115 G N 2.362 111.175 108.800 0.022 0.000 2.213 115 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 115 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 115 G C 0.483 175.432 174.900 0.082 0.000 0.991 115 G CA 0.201 45.334 45.100 0.055 0.000 0.629 115 G HN 0.663 nan 8.290 nan 0.000 0.517 116 S N 2.756 118.499 115.700 0.071 0.000 2.552 116 S HA 0.407 4.877 4.470 0.000 0.000 0.289 116 S C -1.972 172.712 174.600 0.140 0.000 1.304 116 S CA -0.110 58.169 58.200 0.133 0.000 1.063 116 S CB 1.160 64.419 63.200 0.098 0.000 0.848 116 S HN 0.313 nan 8.310 nan 0.000 0.499 117 P HA 0.237 nan 4.420 nan 0.000 0.275 117 P C -0.958 176.451 177.300 0.182 0.000 1.227 117 P CA -0.435 62.773 63.100 0.180 0.000 0.781 117 P CB 0.535 32.359 31.700 0.207 0.000 0.906 118 V N 4.690 124.637 119.914 0.054 0.000 2.481 118 V HA 0.144 4.264 4.120 0.000 0.000 0.286 118 V C 1.232 177.341 176.094 0.025 0.000 1.042 118 V CA -0.060 62.269 62.300 0.048 0.000 0.928 118 V CB 1.191 32.972 31.823 -0.071 0.000 0.986 118 V HN 0.496 nan 8.190 nan 0.000 0.462 119 I N 1.648 122.262 120.570 0.072 0.000 3.194 119 I HA 0.315 4.485 4.170 0.000 0.000 0.271 119 I C 0.512 176.612 176.117 -0.028 0.000 1.150 119 I CA 0.978 62.293 61.300 0.025 0.000 1.440 119 I CB -0.034 38.022 38.000 0.094 0.000 1.276 119 I HN 0.749 nan 8.210 nan 0.000 0.457 120 D N -0.729 119.676 120.400 0.007 0.000 2.653 120 D HA 0.555 5.195 4.640 0.000 0.000 0.258 120 D C -1.393 174.919 176.300 0.021 0.000 1.252 120 D CA -0.300 53.695 54.000 -0.008 0.000 0.777 120 D CB 2.164 42.967 40.800 0.005 0.000 1.339 120 D HN -0.085 nan 8.370 nan 0.000 0.422 121 I N 1.242 121.822 120.570 0.016 0.000 2.656 121 I HA 0.424 4.594 4.170 0.000 0.000 0.292 121 I C -0.472 175.671 176.117 0.042 0.000 1.144 121 I CA -0.650 60.671 61.300 0.036 0.000 1.038 121 I CB 2.065 40.080 38.000 0.024 0.000 1.244 121 I HN 0.160 nan 8.210 nan 0.000 0.420 122 K N 3.743 124.181 120.400 0.062 0.000 2.444 122 K HA 0.462 4.782 4.320 0.000 0.000 0.252 122 K C -1.014 175.638 176.600 0.087 0.000 0.993 122 K CA -1.139 55.186 56.287 0.063 0.000 0.847 122 K CB 2.679 35.215 32.500 0.061 0.000 1.340 122 K HN 0.392 nan 8.250 nan 0.000 0.446 123 K N 1.788 122.234 120.400 0.076 0.000 2.368 123 K HA 0.034 4.354 4.320 0.000 0.000 0.282 123 K C -1.003 175.673 176.600 0.128 0.000 1.035 123 K CA -0.184 56.159 56.287 0.093 0.000 0.973 123 K CB 0.341 32.873 32.500 0.054 0.000 0.957 123 K HN 0.504 nan 8.250 nan 0.000 0.474 124 Y N 2.915 123.259 120.300 0.073 0.000 2.335 124 Y HA 0.190 4.740 4.550 0.001 0.000 0.331 124 Y C -0.680 175.260 175.900 0.067 0.000 1.094 124 Y CA 0.159 58.307 58.100 0.081 0.000 1.253 124 Y CB 1.115 39.655 38.460 0.132 0.000 1.203 124 Y HN 0.500 nan 8.280 nan 0.000 0.508 125 S N 8.167 123.457 115.700 -0.683 0.000 2.789 125 S HA 0.380 4.850 4.470 0.000 0.000 0.286 125 S C -2.076 172.143 174.600 -0.634 0.000 1.153 125 S CA -1.532 56.348 58.200 -0.533 0.000 1.084 125 S CB 1.236 64.304 63.200 -0.219 0.000 1.036 125 S HN 0.598 nan 8.310 nan 0.000 0.484 126 P HA -0.241 nan 4.420 nan 0.000 0.217 126 P C 1.307 178.505 177.300 -0.170 0.000 1.162 126 P CA 1.730 64.635 63.100 -0.326 0.000 0.901 126 P CB 0.045 31.663 31.700 -0.137 0.000 0.793 127 E N -0.084 120.036 120.200 -0.134 0.000 2.265 127 E HA -0.162 4.188 4.350 0.000 0.000 0.196 127 E C 1.771 178.327 176.600 -0.072 0.000 0.996 127 E CA 1.326 57.678 56.400 -0.079 0.000 0.832 127 E CB -0.877 28.788 29.700 -0.059 0.000 0.756 127 E HN 0.386 nan 8.360 nan 0.000 0.491 128 I N -2.625 117.887 120.570 -0.098 0.000 4.139 128 I HA 0.175 4.345 4.170 0.000 0.000 0.320 128 I C 1.045 177.129 176.117 -0.055 0.000 1.290 128 I CA -0.058 61.203 61.300 -0.065 0.000 1.253 128 I CB 0.347 38.313 38.000 -0.057 0.000 1.122 128 I HN -0.235 nan 8.210 nan 0.000 0.421 129 D N 1.428 121.775 120.400 -0.088 0.000 2.271 129 D HA 0.130 4.770 4.640 0.000 0.000 0.206 129 D C 0.523 176.837 176.300 0.022 0.000 0.967 129 D CA 0.519 54.508 54.000 -0.017 0.000 0.867 129 D CB 0.327 41.136 40.800 0.015 0.000 0.960 129 D HN 0.343 nan 8.370 nan 0.000 0.509 130 C N 1.075 120.372 119.300 -0.004 0.000 2.366 130 C HA 0.565 5.025 4.460 0.000 0.000 0.345 130 C C 0.373 175.365 174.990 0.002 0.000 1.209 130 C CA -0.838 58.191 59.018 0.019 0.000 2.050 130 C CB 1.938 29.695 27.740 0.028 0.000 2.359 130 C HN -0.080 nan 8.230 nan 0.000 0.527 131 V N 3.349 123.267 119.914 0.006 0.000 2.378 131 V HA 0.239 4.359 4.120 0.000 0.000 0.288 131 V C 0.051 176.146 176.094 0.002 0.000 1.016 131 V CA -0.375 61.926 62.300 0.001 0.000 0.840 131 V CB 0.886 32.710 31.823 0.002 0.000 0.994 131 V HN 0.868 nan 8.190 nan 0.000 0.431 132 N N 5.977 124.677 118.700 -0.000 0.000 2.406 132 N HA 0.252 4.992 4.740 0.000 0.000 0.274 132 N C -0.024 175.487 175.510 0.001 0.000 1.249 132 N CA -0.040 53.011 53.050 0.001 0.000 0.951 132 N CB 0.308 38.794 38.487 -0.000 0.000 1.241 132 N HN 0.860 nan 8.380 nan 0.000 0.485 133 Q N 0.000 119.801 119.800 0.002 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 133 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481