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 2eui_1_E DATA FIRST_RESID 2 DATA SEQUENCE RIVQATLEHL DLLAPLFVKY REFYGXLSYP ESSRKFLEKR LRRKESVIYL DATA SEQUENCE ALADEEDRLL GFCQLYPSFS SLSLKRVWIL NDIYVAEEAR RQLVADHLLQ DATA SEQUENCE HAKQXARETH AVRXRVSTSV DNEVAQKVYE SIGFREDQEF KNYTLPISDE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.221 176.300 -0.132 0.000 0.893 2 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 2 R CB 0.000 30.254 30.300 -0.077 0.000 0.687 3 I N 4.236 124.712 120.570 -0.156 0.000 2.493 3 I HA 0.618 4.788 4.170 -0.001 0.000 0.298 3 I C -0.268 175.706 176.117 -0.238 0.000 0.998 3 I CA -0.916 60.220 61.300 -0.273 0.000 1.137 3 I CB 1.809 39.478 38.000 -0.553 0.000 1.310 3 I HN 0.357 nan 8.210 nan 0.000 0.445 4 V N 4.448 124.252 119.914 -0.183 0.000 2.852 4 V HA 0.236 4.356 4.120 -0.001 0.000 0.300 4 V C -0.183 175.956 176.094 0.074 0.000 1.205 4 V CA -0.890 61.392 62.300 -0.030 0.000 0.940 4 V CB 1.934 33.771 31.823 0.023 0.000 1.047 4 V HN 0.830 nan 8.190 nan 0.000 0.429 5 Q N 2.807 122.711 119.800 0.173 0.000 2.330 5 Q HA 0.529 4.868 4.340 -0.001 0.000 0.279 5 Q C 0.321 176.353 176.000 0.054 0.000 1.024 5 Q CA 0.084 55.949 55.803 0.102 0.000 0.900 5 Q CB 1.236 30.015 28.738 0.068 0.000 1.221 5 Q HN 1.076 nan 8.270 nan 0.000 0.396 6 A N 3.795 126.598 122.820 -0.028 0.000 2.477 6 A HA 0.285 4.604 4.320 -0.001 0.000 0.246 6 A C 0.075 177.713 177.584 0.089 0.000 1.078 6 A CA 0.118 52.194 52.037 0.064 0.000 0.770 6 A CB 0.948 19.900 19.000 -0.079 0.000 1.011 6 A HN 0.781 nan 8.150 nan 0.000 0.494 7 T N 1.008 115.688 114.554 0.209 0.000 2.927 7 T HA 0.413 4.762 4.350 -0.001 0.000 0.286 7 T C 0.946 175.626 174.700 -0.033 0.000 1.040 7 T CA -0.581 61.520 62.100 0.002 0.000 1.010 7 T CB 0.646 69.444 68.868 -0.118 0.000 1.177 7 T HN 0.400 nan 8.240 nan 0.000 0.546 8 L N 1.637 122.821 121.223 -0.064 0.000 2.275 8 L HA 0.155 4.494 4.340 -0.001 0.000 0.215 8 L C 2.054 178.883 176.870 -0.069 0.000 1.119 8 L CA 1.676 56.482 54.840 -0.057 0.000 0.790 8 L CB -0.800 41.227 42.059 -0.052 0.000 0.919 8 L HN 0.655 nan 8.230 nan 0.000 0.443 9 E N -1.773 118.344 120.200 -0.138 0.000 2.347 9 E HA -0.119 4.231 4.350 -0.001 0.000 0.196 9 E C 1.599 178.115 176.600 -0.140 0.000 1.008 9 E CA 0.811 57.109 56.400 -0.170 0.000 0.852 9 E CB -0.155 29.385 29.700 -0.266 0.000 0.783 9 E HN 0.614 nan 8.360 nan 0.000 0.505 10 H N -1.285 117.761 119.070 -0.040 0.000 2.575 10 H HA 0.117 4.673 4.556 -0.001 0.000 0.267 10 H C 1.488 176.784 175.328 -0.052 0.000 0.966 10 H CA -0.286 55.736 56.048 -0.044 0.000 1.165 10 H CB 0.414 30.143 29.762 -0.055 0.000 1.433 10 H HN 0.023 nan 8.280 nan 0.000 0.544 11 L N 1.052 122.307 121.223 0.053 0.000 2.089 11 L HA -0.212 4.127 4.340 -0.001 0.000 0.213 11 L C 0.968 177.848 176.870 0.018 0.000 1.079 11 L CA 1.766 56.609 54.840 0.006 0.000 0.758 11 L CB -0.111 41.942 42.059 -0.011 0.000 0.891 11 L HN 0.268 nan 8.230 nan 0.000 0.433 12 D N -1.377 119.042 120.400 0.031 0.000 2.325 12 D HA 0.012 4.651 4.640 -0.001 0.000 0.234 12 D C 1.593 177.919 176.300 0.043 0.000 1.122 12 D CA 0.319 54.340 54.000 0.036 0.000 0.850 12 D CB 0.685 41.504 40.800 0.031 0.000 0.921 12 D HN 0.304 nan 8.370 nan 0.000 0.513 13 L N -0.508 120.742 121.223 0.045 0.000 2.730 13 L HA 0.180 4.520 4.340 -0.001 0.000 0.236 13 L C 1.391 178.273 176.870 0.021 0.000 1.061 13 L CA 0.351 55.216 54.840 0.043 0.000 0.898 13 L CB 0.109 42.202 42.059 0.057 0.000 1.270 13 L HN -0.095 nan 8.230 nan 0.000 0.500 14 L N 0.220 121.434 121.223 -0.015 0.000 2.145 14 L HA 0.333 4.672 4.340 -0.001 0.000 0.201 14 L C 2.466 179.312 176.870 -0.040 0.000 1.075 14 L CA 1.855 56.641 54.840 -0.091 0.000 0.773 14 L CB -0.779 41.164 42.059 -0.195 0.000 0.936 14 L HN 0.179 nan 8.230 nan 0.000 0.451 15 A N 1.358 124.179 122.820 0.001 0.000 1.881 15 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 15 A C 0.067 177.745 177.584 0.156 0.000 1.215 15 A CA 2.631 54.724 52.037 0.095 0.000 0.648 15 A CB -2.492 16.557 19.000 0.083 0.000 0.832 15 A HN 0.525 nan 8.150 nan 0.000 0.455 16 P HA -0.151 nan 4.420 nan 0.000 0.215 16 P C 1.626 179.009 177.300 0.139 0.000 1.157 16 P CA 1.366 64.532 63.100 0.111 0.000 0.868 16 P CB -0.203 31.549 31.700 0.087 0.000 0.788 17 L N -1.506 119.815 121.223 0.163 0.000 2.275 17 L HA -0.013 4.326 4.340 -0.001 0.000 0.215 17 L C 2.370 179.432 176.870 0.319 0.000 1.119 17 L CA 1.261 56.252 54.840 0.251 0.000 0.790 17 L CB -1.611 40.638 42.059 0.316 0.000 0.919 17 L HN -0.212 nan 8.230 nan 0.000 0.443 18 F N -0.897 119.075 119.950 0.036 0.000 2.146 18 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 18 F C 2.131 178.027 175.800 0.161 0.000 1.096 18 F CA 1.753 59.774 58.000 0.035 0.000 1.275 18 F CB -0.609 38.320 39.000 -0.119 0.000 1.008 18 F HN -0.070 nan 8.300 nan 0.000 0.480 19 V N 0.776 120.714 119.914 0.040 0.000 2.307 19 V HA -0.302 3.818 4.120 -0.001 0.000 0.245 19 V C 2.409 178.452 176.094 -0.085 0.000 1.045 19 V CA 2.182 64.431 62.300 -0.084 0.000 1.024 19 V CB -0.784 31.048 31.823 0.015 0.000 0.651 19 V HN 0.231 nan 8.190 nan 0.000 0.449 20 K N -0.642 119.749 120.400 -0.015 0.000 2.089 20 K HA -0.283 4.037 4.320 -0.001 0.000 0.210 20 K C 2.180 178.651 176.600 -0.215 0.000 1.048 20 K CA 2.388 58.653 56.287 -0.038 0.000 0.926 20 K CB -0.531 32.012 32.500 0.072 0.000 0.714 20 K HN 0.599 nan 8.250 nan 0.000 0.448 21 Y N 1.932 121.877 120.300 -0.592 0.000 2.070 21 Y HA -0.253 4.297 4.550 -0.001 0.000 0.280 21 Y C 2.046 177.850 175.900 -0.160 0.000 1.148 21 Y CA 1.583 59.240 58.100 -0.740 0.000 1.125 21 Y CB -0.276 37.907 38.460 -0.461 0.000 0.975 21 Y HN -0.080 nan 8.280 nan 0.000 0.492 22 R N 0.350 120.573 120.500 -0.460 0.000 2.127 22 R HA -0.170 4.170 4.340 -0.001 0.000 0.238 22 R C 2.163 178.334 176.300 -0.215 0.000 1.134 22 R CA 1.805 57.622 56.100 -0.473 0.000 0.975 22 R CB -0.351 29.680 30.300 -0.449 0.000 0.865 22 R HN 0.576 nan 8.270 nan 0.000 0.447 23 E N 0.105 120.220 120.200 -0.142 0.000 2.047 23 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 23 E C 1.701 178.276 176.600 -0.042 0.000 0.987 23 E CA 0.959 57.313 56.400 -0.077 0.000 0.799 23 E CB -0.234 29.439 29.700 -0.046 0.000 0.752 23 E HN 0.228 nan 8.360 nan 0.000 0.449 24 F N 0.535 120.390 119.950 -0.160 0.000 2.192 24 F HA -0.241 4.285 4.527 -0.001 0.000 0.301 24 F C 1.170 176.780 175.800 -0.316 0.000 1.079 24 F CA 1.360 59.249 58.000 -0.184 0.000 1.303 24 F CB -0.023 38.904 39.000 -0.120 0.000 1.024 24 F HN 0.001 nan 8.300 nan 0.000 0.494 25 Y N 0.750 120.974 120.300 -0.126 0.000 2.583 25 Y HA 0.406 4.956 4.550 -0.001 0.000 0.294 25 Y C 1.000 176.795 175.900 -0.175 0.000 1.170 25 Y CA 0.138 58.133 58.100 -0.175 0.000 1.265 25 Y CB -0.160 38.198 38.460 -0.170 0.000 1.119 25 Y HN 0.215 nan 8.280 nan 0.000 0.522 29 S N 1.342 116.916 115.700 -0.210 0.000 2.506 29 S HA 0.208 4.677 4.470 -0.001 0.000 0.291 29 S C -0.617 173.878 174.600 -0.176 0.000 1.230 29 S CA 0.012 58.128 58.200 -0.140 0.000 1.107 29 S CB -0.146 62.995 63.200 -0.098 0.000 0.942 29 S HN 0.387 nan 8.310 nan 0.000 0.502 30 Y N 4.320 124.597 120.300 -0.038 0.000 2.921 30 Y HA 0.331 4.880 4.550 -0.001 0.000 0.346 30 Y C -1.715 174.200 175.900 0.025 0.000 1.182 30 Y CA -2.105 55.992 58.100 -0.005 0.000 1.319 30 Y CB 0.307 38.764 38.460 -0.005 0.000 1.403 30 Y HN 0.535 nan 8.280 nan 0.000 0.554 31 P HA -0.315 nan 4.420 nan 0.000 0.222 31 P C 1.072 178.460 177.300 0.147 0.000 1.147 31 P CA 2.350 65.521 63.100 0.119 0.000 0.958 31 P CB 0.468 32.215 31.700 0.078 0.000 0.788 32 E N -1.065 119.223 120.200 0.147 0.000 2.028 32 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 32 E C 2.145 178.831 176.600 0.142 0.000 0.988 32 E CA 1.363 57.840 56.400 0.128 0.000 0.799 32 E CB -0.590 29.174 29.700 0.106 0.000 0.755 32 E HN 0.160 nan 8.360 nan 0.000 0.447 33 S N 0.662 116.452 115.700 0.149 0.000 2.442 33 S HA -0.111 4.359 4.470 -0.001 0.000 0.236 33 S C 2.039 176.760 174.600 0.200 0.000 1.007 33 S CA 0.895 59.159 58.200 0.107 0.000 0.965 33 S CB -0.089 63.072 63.200 -0.066 0.000 0.773 33 S HN 0.123 nan 8.310 nan 0.000 0.504 34 S N 0.991 116.837 115.700 0.243 0.000 2.395 34 S HA 0.038 4.507 4.470 -0.001 0.000 0.225 34 S C 1.865 176.688 174.600 0.371 0.000 1.027 34 S CA 0.595 59.018 58.200 0.372 0.000 0.965 34 S CB -0.103 63.298 63.200 0.335 0.000 0.812 34 S HN 0.461 nan 8.310 nan 0.000 0.482 35 R N 1.801 122.442 120.500 0.234 0.000 2.066 35 R HA -0.061 4.279 4.340 -0.001 0.000 0.232 35 R C 2.208 178.579 176.300 0.118 0.000 1.131 35 R CA 1.536 57.723 56.100 0.146 0.000 0.955 35 R CB -0.208 30.155 30.300 0.105 0.000 0.851 35 R HN 0.093 nan 8.270 nan 0.000 0.432 36 K N -0.003 120.475 120.400 0.130 0.000 2.103 36 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 36 K C 1.722 178.386 176.600 0.107 0.000 1.048 36 K CA 1.729 58.073 56.287 0.095 0.000 0.930 36 K CB -0.622 31.931 32.500 0.089 0.000 0.716 36 K HN 0.253 nan 8.250 nan 0.000 0.444 37 F N 0.719 120.694 119.950 0.042 0.000 2.075 37 F HA -0.123 4.403 4.527 -0.001 0.000 0.297 37 F C 1.635 177.422 175.800 -0.020 0.000 1.113 37 F CA 1.663 59.691 58.000 0.047 0.000 1.218 37 F CB -0.223 38.864 39.000 0.145 0.000 0.984 37 F HN -0.017 nan 8.300 nan 0.000 0.472 38 L N 0.134 121.433 121.223 0.127 0.000 2.012 38 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 38 L C 2.568 179.350 176.870 -0.145 0.000 1.073 38 L CA 1.964 56.729 54.840 -0.125 0.000 0.748 38 L CB -1.025 40.873 42.059 -0.269 0.000 0.891 38 L HN 0.252 nan 8.230 nan 0.000 0.431 39 E N 0.622 120.771 120.200 -0.084 0.000 2.097 39 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 39 E C 2.179 178.723 176.600 -0.094 0.000 1.000 39 E CA 1.571 57.926 56.400 -0.074 0.000 0.804 39 E CB 0.110 29.788 29.700 -0.035 0.000 0.740 39 E HN 0.420 nan 8.360 nan 0.000 0.454 40 K N -0.156 120.171 120.400 -0.122 0.000 2.002 40 K HA -0.115 4.205 4.320 -0.001 0.000 0.209 40 K C 2.267 178.775 176.600 -0.153 0.000 1.048 40 K CA 1.052 57.259 56.287 -0.134 0.000 0.930 40 K CB -0.087 32.313 32.500 -0.167 0.000 0.714 40 K HN 0.018 nan 8.250 nan 0.000 0.438 41 R N 1.045 121.407 120.500 -0.231 0.000 2.103 41 R HA -0.128 4.212 4.340 -0.001 0.000 0.242 41 R C 2.375 178.610 176.300 -0.109 0.000 1.142 41 R CA 1.234 57.229 56.100 -0.175 0.000 0.960 41 R CB -1.022 29.153 30.300 -0.208 0.000 0.858 41 R HN 0.262 nan 8.270 nan 0.000 0.439 42 L N 0.061 121.213 121.223 -0.119 0.000 1.994 42 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 42 L C 2.940 179.772 176.870 -0.064 0.000 1.071 42 L CA 1.392 56.177 54.840 -0.092 0.000 0.745 42 L CB -0.396 41.607 42.059 -0.094 0.000 0.892 42 L HN 0.151 nan 8.230 nan 0.000 0.431 43 R N 0.150 120.612 120.500 -0.063 0.000 2.066 43 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 43 R C 2.213 178.491 176.300 -0.036 0.000 1.131 43 R CA 1.331 57.404 56.100 -0.045 0.000 0.955 43 R CB 0.011 30.284 30.300 -0.044 0.000 0.851 43 R HN 0.273 nan 8.270 nan 0.000 0.432 44 R N 0.532 121.007 120.500 -0.043 0.000 2.313 44 R HA 0.066 4.405 4.340 -0.001 0.000 0.199 44 R C -0.148 176.146 176.300 -0.011 0.000 0.958 44 R CA 0.184 56.267 56.100 -0.028 0.000 1.047 44 R CB 0.161 30.438 30.300 -0.040 0.000 0.955 44 R HN 0.114 nan 8.270 nan 0.000 0.481 45 K N 0.843 121.236 120.400 -0.012 0.000 3.419 45 K HA -0.224 4.096 4.320 -0.001 0.000 0.272 45 K C -0.382 176.243 176.600 0.043 0.000 0.973 45 K CA 0.757 57.052 56.287 0.013 0.000 0.749 45 K CB -1.113 31.404 32.500 0.029 0.000 1.403 45 K HN 0.467 nan 8.250 nan 0.000 0.456 46 E N -0.255 119.968 120.200 0.038 0.000 2.498 46 E HA 0.020 4.369 4.350 -0.001 0.000 0.203 46 E C 0.481 177.193 176.600 0.186 0.000 1.013 46 E CA 0.363 56.816 56.400 0.089 0.000 0.927 46 E CB 0.651 30.378 29.700 0.046 0.000 1.012 46 E HN 0.519 nan 8.360 nan 0.000 0.482 47 S N -0.734 115.026 115.700 0.101 0.000 2.705 47 S HA 0.575 5.045 4.470 -0.001 0.000 0.280 47 S C -1.033 173.529 174.600 -0.064 0.000 1.174 47 S CA -0.822 57.392 58.200 0.023 0.000 0.823 47 S CB 2.095 65.192 63.200 -0.172 0.000 1.162 47 S HN -0.110 nan 8.310 nan 0.000 0.487 48 V N 1.451 121.245 119.914 -0.199 0.000 2.524 48 V HA 0.521 4.640 4.120 -0.001 0.000 0.297 48 V C -0.952 174.840 176.094 -0.504 0.000 1.035 48 V CA -0.451 61.623 62.300 -0.377 0.000 0.867 48 V CB 1.047 32.542 31.823 -0.546 0.000 1.004 48 V HN 0.837 nan 8.190 nan 0.000 0.426 49 I N 4.717 125.004 120.570 -0.472 0.000 2.441 49 I HA 0.521 4.690 4.170 -0.001 0.000 0.295 49 I C -1.182 174.676 176.117 -0.432 0.000 0.994 49 I CA -0.738 60.340 61.300 -0.369 0.000 1.144 49 I CB 1.837 39.685 38.000 -0.253 0.000 1.314 49 I HN 0.455 nan 8.210 nan 0.000 0.445 50 Y N 5.893 126.165 120.300 -0.046 0.000 2.335 50 Y HA 0.538 5.087 4.550 -0.001 0.000 0.338 50 Y C -0.236 175.626 175.900 -0.064 0.000 0.977 50 Y CA -0.792 57.249 58.100 -0.099 0.000 1.114 50 Y CB 1.461 39.842 38.460 -0.133 0.000 1.182 50 Y HN 0.272 nan 8.280 nan 0.000 0.463 51 L N 3.473 124.717 121.223 0.035 0.000 2.295 51 L HA 0.760 5.100 4.340 -0.001 0.000 0.285 51 L C 0.055 176.891 176.870 -0.057 0.000 1.035 51 L CA -1.165 53.654 54.840 -0.035 0.000 0.806 51 L CB 1.443 43.372 42.059 -0.217 0.000 1.214 51 L HN 0.698 nan 8.230 nan 0.000 0.426 52 A N 5.688 128.494 122.820 -0.023 0.000 2.294 52 A HA 0.666 4.986 4.320 -0.001 0.000 0.316 52 A C -0.423 177.130 177.584 -0.052 0.000 1.359 52 A CA -0.412 51.596 52.037 -0.048 0.000 0.956 52 A CB 0.087 19.073 19.000 -0.023 0.000 1.155 52 A HN 0.653 nan 8.150 nan 0.000 0.544 53 L N 2.282 123.462 121.223 -0.070 0.000 2.317 53 L HA 0.640 4.979 4.340 -0.001 0.000 0.281 53 L C 0.625 177.465 176.870 -0.049 0.000 1.024 53 L CA -0.678 54.129 54.840 -0.055 0.000 0.810 53 L CB 1.872 43.899 42.059 -0.053 0.000 1.240 53 L HN 0.699 nan 8.230 nan 0.000 0.427 54 A N 2.029 124.829 122.820 -0.033 0.000 2.302 54 A HA 0.172 4.492 4.320 -0.001 0.000 0.295 54 A C 0.648 178.216 177.584 -0.026 0.000 1.235 54 A CA -0.358 51.660 52.037 -0.032 0.000 0.876 54 A CB 0.114 19.102 19.000 -0.020 0.000 1.133 54 A HN 0.965 nan 8.150 nan 0.000 0.533 55 D N 1.317 121.697 120.400 -0.033 0.000 3.429 55 D HA -0.320 4.320 4.640 -0.001 0.000 0.531 55 D C 1.371 177.663 176.300 -0.014 0.000 0.590 55 D CA 2.243 56.228 54.000 -0.025 0.000 1.167 55 D CB -0.074 40.711 40.800 -0.024 0.000 0.278 55 D HN 0.814 nan 8.370 nan 0.000 0.206 56 E N 1.070 121.265 120.200 -0.010 0.000 2.271 56 E HA -0.230 4.120 4.350 -0.001 0.000 0.209 56 E C 0.124 176.725 176.600 0.001 0.000 1.046 56 E CA 2.137 58.535 56.400 -0.004 0.000 0.840 56 E CB -0.044 29.654 29.700 -0.003 0.000 0.738 56 E HN 0.418 nan 8.360 nan 0.000 0.470 57 E N -2.252 117.949 120.200 0.001 0.000 2.445 57 E HA 0.345 4.694 4.350 -0.001 0.000 0.273 57 E C 0.019 176.625 176.600 0.009 0.000 0.961 57 E CA -0.257 56.148 56.400 0.008 0.000 0.807 57 E CB 0.007 29.712 29.700 0.009 0.000 1.362 57 E HN -0.208 nan 8.360 nan 0.000 0.453 58 D N 0.089 120.500 120.400 0.019 0.000 2.158 58 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 58 D C -0.102 176.202 176.300 0.007 0.000 0.995 58 D CA 0.972 54.985 54.000 0.021 0.000 0.846 58 D CB -0.126 40.700 40.800 0.043 0.000 0.941 58 D HN 0.221 nan 8.370 nan 0.000 0.456 59 R N 0.543 121.050 120.500 0.011 0.000 3.701 59 R HA -0.184 4.156 4.340 -0.001 0.000 0.137 59 R C -0.538 175.766 176.300 0.007 0.000 0.381 59 R CA -0.254 55.853 56.100 0.012 0.000 0.700 59 R CB -0.759 29.545 30.300 0.007 0.000 1.380 59 R HN 0.174 nan 8.270 nan 0.000 0.416 60 L N 4.611 125.843 121.223 0.016 0.000 2.600 60 L HA -0.022 4.318 4.340 -0.001 0.000 0.278 60 L C 0.994 177.889 176.870 0.043 0.000 1.139 60 L CA 0.656 55.508 54.840 0.021 0.000 0.933 60 L CB 0.427 42.507 42.059 0.035 0.000 1.266 60 L HN 0.556 nan 8.230 nan 0.000 0.471 61 L N 4.788 126.023 121.223 0.020 0.000 2.492 61 L HA 0.327 4.666 4.340 -0.001 0.000 0.223 61 L C 1.117 177.992 176.870 0.009 0.000 1.132 61 L CA 0.485 55.330 54.840 0.008 0.000 0.850 61 L CB -0.626 41.423 42.059 -0.015 0.000 0.966 61 L HN 0.846 nan 8.230 nan 0.000 0.454 62 G N -0.487 108.344 108.800 0.052 0.000 2.322 62 G HA2 0.404 4.363 3.960 -0.001 0.000 0.295 62 G HA3 0.404 4.363 3.960 -0.001 0.000 0.295 62 G C -1.877 173.117 174.900 0.157 0.000 1.369 62 G CA -0.318 44.814 45.100 0.053 0.000 0.821 62 G HN -0.057 nan 8.290 nan 0.000 0.536 63 F N -1.814 118.143 119.950 0.011 0.000 2.858 63 F HA 0.801 5.328 4.527 -0.001 0.000 0.319 63 F C -0.562 175.229 175.800 -0.015 0.000 1.166 63 F CA -1.069 56.927 58.000 -0.008 0.000 0.899 63 F CB 0.899 39.890 39.000 -0.016 0.000 1.332 63 F HN 1.454 nan 8.300 nan 0.000 0.461 64 C N 0.728 120.129 119.300 0.169 0.000 3.285 64 C HA 0.839 5.299 4.460 -0.001 0.000 0.325 64 C C -1.573 173.543 174.990 0.210 0.000 1.304 64 C CA -0.442 58.591 59.018 0.024 0.000 1.319 64 C CB 1.351 29.100 27.740 0.015 0.000 1.640 64 C HN 1.328 nan 8.230 nan 0.000 0.477 65 Q N 1.043 120.899 119.800 0.092 0.000 2.372 65 Q HA 0.847 5.187 4.340 -0.001 0.000 0.273 65 Q C -2.009 173.897 176.000 -0.156 0.000 1.078 65 Q CA -0.604 55.161 55.803 -0.063 0.000 0.806 65 Q CB 1.882 30.585 28.738 -0.059 0.000 1.332 65 Q HN 0.816 nan 8.270 nan 0.000 0.435 66 L N 2.989 124.070 121.223 -0.237 0.000 2.386 66 L HA 0.521 4.860 4.340 -0.001 0.000 0.271 66 L C -1.391 175.423 176.870 -0.093 0.000 0.993 66 L CA -0.580 54.202 54.840 -0.096 0.000 0.819 66 L CB 1.560 43.618 42.059 -0.002 0.000 1.294 66 L HN 0.596 nan 8.230 nan 0.000 0.414 67 Y N 2.914 123.364 120.300 0.249 0.000 2.361 67 Y HA 0.499 5.048 4.550 -0.001 0.000 0.332 67 Y C -2.090 173.883 175.900 0.121 0.000 1.101 67 Y CA -2.482 55.731 58.100 0.189 0.000 1.137 67 Y CB 1.212 39.734 38.460 0.105 0.000 1.207 67 Y HN 0.333 nan 8.280 nan 0.000 0.463 68 P HA 0.200 nan 4.420 nan 0.000 0.279 68 P C -0.566 176.439 177.300 -0.492 0.000 1.239 68 P CA -0.021 62.754 63.100 -0.542 0.000 0.789 68 P CB 2.089 33.486 31.700 -0.504 0.000 0.933 69 S N 1.551 116.754 115.700 -0.829 0.000 2.688 69 S HA 0.823 5.293 4.470 -0.001 0.000 0.275 69 S C -1.718 172.253 174.600 -1.047 0.000 1.175 69 S CA -0.483 57.348 58.200 -0.616 0.000 0.818 69 S CB 0.616 63.648 63.200 -0.280 0.000 1.157 69 S HN 0.275 nan 8.310 nan 0.000 0.482 70 F N 0.424 120.276 119.950 -0.163 0.000 2.692 70 F HA 0.686 5.213 4.527 -0.000 0.000 0.320 70 F C -0.078 175.662 175.800 -0.100 0.000 1.123 70 F CA -0.713 57.205 58.000 -0.138 0.000 0.961 70 F CB 1.866 40.801 39.000 -0.109 0.000 1.383 70 F HN 0.442 nan 8.300 nan 0.000 0.483 71 S N -0.199 115.599 115.700 0.165 0.000 2.774 71 S HA 0.357 4.827 4.470 -0.001 0.000 0.297 71 S C 0.046 174.700 174.600 0.089 0.000 1.143 71 S CA -0.449 57.801 58.200 0.084 0.000 1.090 71 S CB 1.074 64.309 63.200 0.059 0.000 1.019 71 S HN 0.584 nan 8.310 nan 0.000 0.482 72 S N 4.461 120.201 115.700 0.068 0.000 2.402 72 S HA -0.058 4.412 4.470 -0.001 0.000 0.229 72 S C 1.727 176.355 174.600 0.048 0.000 1.021 72 S CA 0.870 59.094 58.200 0.040 0.000 0.974 72 S CB -0.281 62.935 63.200 0.026 0.000 0.800 72 S HN 0.647 nan 8.310 nan 0.000 0.484 73 L N 1.502 122.767 121.223 0.070 0.000 1.989 73 L HA -0.019 4.321 4.340 -0.001 0.000 0.211 73 L C 2.354 179.263 176.870 0.066 0.000 1.071 73 L CA 1.723 56.608 54.840 0.075 0.000 0.749 73 L CB -1.176 40.951 42.059 0.113 0.000 0.890 73 L HN 0.184 nan 8.230 nan 0.000 0.431 74 S N -1.588 114.158 115.700 0.076 0.000 2.528 74 S HA 0.176 4.645 4.470 -0.001 0.000 0.219 74 S C 1.020 175.654 174.600 0.057 0.000 0.985 74 S CA -0.069 58.172 58.200 0.067 0.000 0.914 74 S CB 0.026 63.274 63.200 0.079 0.000 0.776 74 S HN 0.354 nan 8.310 nan 0.000 0.526 75 L N -0.092 121.164 121.223 0.055 0.000 4.040 75 L HA -0.254 4.086 4.340 -0.001 0.000 0.410 75 L C -0.192 176.720 176.870 0.071 0.000 1.187 75 L CA 0.742 55.609 54.840 0.045 0.000 0.956 75 L CB -1.499 40.575 42.059 0.025 0.000 2.022 75 L HN 0.272 nan 8.230 nan 0.000 0.897 76 K N -0.304 120.154 120.400 0.097 0.000 2.350 76 K HA 0.694 5.014 4.320 -0.001 0.000 0.241 76 K C -0.011 176.674 176.600 0.142 0.000 0.994 76 K CA -1.178 55.179 56.287 0.117 0.000 0.839 76 K CB 2.026 34.585 32.500 0.099 0.000 1.244 76 K HN -0.065 nan 8.250 nan 0.000 0.443 77 R N 0.485 121.050 120.500 0.110 0.000 2.679 77 R HA 0.285 4.625 4.340 -0.001 0.000 0.269 77 R C -0.991 175.172 176.300 -0.229 0.000 1.076 77 R CA -0.053 55.986 56.100 -0.101 0.000 1.160 77 R CB 0.606 30.823 30.300 -0.139 0.000 1.054 77 R HN 0.369 nan 8.270 nan 0.000 0.507 78 V N 2.320 121.911 119.914 -0.538 0.000 2.971 78 V HA 0.472 4.591 4.120 -0.001 0.000 0.309 78 V C -1.403 174.353 176.094 -0.563 0.000 1.130 78 V CA -0.724 61.358 62.300 -0.364 0.000 0.964 78 V CB 1.895 33.570 31.823 -0.246 0.000 1.029 78 V HN 0.804 nan 8.190 nan 0.000 0.427 79 W N 3.465 124.720 121.300 -0.076 0.000 2.739 79 W HA 0.754 5.414 4.660 -0.000 0.000 0.331 79 W C -0.588 175.936 176.519 0.007 0.000 1.049 79 W CA -0.379 56.941 57.345 -0.042 0.000 1.234 79 W CB 1.698 31.151 29.460 -0.012 0.000 1.404 79 W HN 0.321 nan 8.180 nan 0.000 0.477 80 I N 4.738 125.472 120.570 0.273 0.000 2.339 80 I HA 0.193 4.362 4.170 -0.001 0.000 0.290 80 I C -0.415 175.819 176.117 0.195 0.000 0.994 80 I CA -1.110 60.307 61.300 0.194 0.000 1.191 80 I CB 0.914 39.008 38.000 0.156 0.000 1.343 80 I HN 0.112 nan 8.210 nan 0.000 0.458 81 L N 7.423 128.718 121.223 0.121 0.000 2.313 81 L HA 0.246 4.586 4.340 -0.001 0.000 0.282 81 L C 0.550 177.440 176.870 0.034 0.000 1.092 81 L CA 0.837 55.708 54.840 0.051 0.000 0.831 81 L CB 0.141 42.171 42.059 -0.049 0.000 1.159 81 L HN 0.595 nan 8.230 nan 0.000 0.442 82 N N 1.520 120.269 118.700 0.081 0.000 2.564 82 N HA 0.122 4.862 4.740 -0.001 0.000 0.202 82 N C -0.874 174.727 175.510 0.152 0.000 1.052 82 N CA -0.094 53.049 53.050 0.156 0.000 0.872 82 N CB 0.835 39.529 38.487 0.345 0.000 1.303 82 N HN 0.637 nan 8.380 nan 0.000 0.440 83 D N 0.737 121.192 120.400 0.091 0.000 2.646 83 D HA 0.389 5.029 4.640 -0.001 0.000 0.245 83 D C -1.177 174.996 176.300 -0.210 0.000 1.099 83 D CA -0.324 53.657 54.000 -0.031 0.000 0.849 83 D CB 2.918 43.713 40.800 -0.008 0.000 1.448 83 D HN 0.017 nan 8.370 nan 0.000 0.489 84 I N 1.783 122.160 120.570 -0.322 0.000 2.651 84 I HA 0.366 4.536 4.170 -0.001 0.000 0.287 84 I C -2.500 173.428 176.117 -0.315 0.000 1.244 84 I CA -0.544 60.568 61.300 -0.313 0.000 1.061 84 I CB 1.470 39.452 38.000 -0.031 0.000 1.286 84 I HN 0.324 nan 8.210 nan 0.000 0.434 85 Y N 6.733 126.578 120.300 -0.760 0.000 2.396 85 Y HA 0.725 5.275 4.550 -0.001 0.000 0.332 85 Y C -1.610 174.067 175.900 -0.372 0.000 1.034 85 Y CA -0.776 57.014 58.100 -0.517 0.000 1.057 85 Y CB 1.876 40.011 38.460 -0.543 0.000 1.220 85 Y HN 0.331 nan 8.280 nan 0.000 0.440 86 V N 5.929 125.444 119.914 -0.665 0.000 2.398 86 V HA 0.661 4.781 4.120 -0.001 0.000 0.286 86 V C 0.320 176.028 176.094 -0.644 0.000 1.026 86 V CA -0.749 61.275 62.300 -0.459 0.000 0.868 86 V CB 1.032 32.667 31.823 -0.314 0.000 0.982 86 V HN 0.991 nan 8.190 nan 0.000 0.443 87 A N 3.081 125.717 122.820 -0.307 0.000 2.587 87 A HA 0.048 4.367 4.320 -0.001 0.000 0.235 87 A C 1.483 178.943 177.584 -0.206 0.000 1.044 87 A CA 0.575 52.512 52.037 -0.167 0.000 0.754 87 A CB -0.186 18.824 19.000 0.018 0.000 0.968 87 A HN 1.079 nan 8.150 nan 0.000 0.509 88 E N 1.366 121.474 120.200 -0.155 0.000 2.197 88 E HA -0.263 4.087 4.350 -0.001 0.000 0.205 88 E C 0.537 177.095 176.600 -0.071 0.000 1.029 88 E CA 2.103 58.441 56.400 -0.103 0.000 0.828 88 E CB 0.016 29.718 29.700 0.005 0.000 0.737 88 E HN 0.801 nan 8.360 nan 0.000 0.464 89 E N -0.352 119.823 120.200 -0.042 0.000 2.368 89 E HA 0.355 4.704 4.350 -0.001 0.000 0.283 89 E C -1.262 175.314 176.600 -0.040 0.000 1.476 89 E CA 0.073 56.455 56.400 -0.029 0.000 1.786 89 E CB 1.039 30.735 29.700 -0.005 0.000 1.518 89 E HN 0.326 nan 8.360 nan 0.000 0.456 90 A N 1.351 124.132 122.820 -0.065 0.000 2.565 90 A HA 0.341 4.660 4.320 -0.001 0.000 0.298 90 A C -0.946 176.591 177.584 -0.079 0.000 1.062 90 A CA -1.164 50.836 52.037 -0.062 0.000 0.723 90 A CB 0.797 19.760 19.000 -0.062 0.000 1.282 90 A HN 0.399 nan 8.150 nan 0.000 0.400 91 R N 1.887 122.353 120.500 -0.058 0.000 2.446 91 R HA 0.183 4.522 4.340 -0.001 0.000 0.314 91 R C 0.924 177.178 176.300 -0.077 0.000 1.003 91 R CA 0.253 56.316 56.100 -0.062 0.000 1.018 91 R CB 0.317 30.593 30.300 -0.040 0.000 0.945 91 R HN 0.888 nan 8.270 nan 0.000 0.419 92 R N 2.577 123.012 120.500 -0.108 0.000 2.096 92 R HA -0.266 4.073 4.340 -0.001 0.000 0.235 92 R C 1.663 177.902 176.300 -0.101 0.000 1.127 92 R CA 1.729 57.750 56.100 -0.131 0.000 0.968 92 R CB -0.213 29.983 30.300 -0.173 0.000 0.861 92 R HN 0.714 nan 8.270 nan 0.000 0.440 93 Q N 0.873 120.622 119.800 -0.085 0.000 2.030 93 Q HA -0.166 4.174 4.340 -0.001 0.000 0.204 93 Q C 1.960 177.917 176.000 -0.072 0.000 0.986 93 Q CA 1.962 57.718 55.803 -0.078 0.000 0.843 93 Q CB -0.438 28.259 28.738 -0.069 0.000 0.904 93 Q HN 0.419 nan 8.270 nan 0.000 0.420 94 L N -0.576 120.618 121.223 -0.048 0.000 1.933 94 L HA -0.187 4.152 4.340 -0.001 0.000 0.220 94 L C 2.217 179.114 176.870 0.045 0.000 1.078 94 L CA 2.060 56.893 54.840 -0.012 0.000 0.773 94 L CB -1.198 40.885 42.059 0.040 0.000 0.890 94 L HN 0.202 nan 8.230 nan 0.000 0.434 95 V N 0.277 120.222 119.914 0.051 0.000 2.250 95 V HA -0.394 3.726 4.120 -0.001 0.000 0.250 95 V C 2.803 178.910 176.094 0.022 0.000 1.060 95 V CA 2.166 64.497 62.300 0.052 0.000 1.030 95 V CB -1.405 30.406 31.823 -0.019 0.000 0.643 95 V HN 0.721 nan 8.190 nan 0.000 0.445 96 A N -0.422 122.376 122.820 -0.037 0.000 1.908 96 A HA -0.330 3.990 4.320 -0.001 0.000 0.218 96 A C 2.030 179.606 177.584 -0.013 0.000 1.181 96 A CA 2.359 54.371 52.037 -0.041 0.000 0.627 96 A CB -0.786 18.168 19.000 -0.078 0.000 0.818 96 A HN 0.681 nan 8.150 nan 0.000 0.445 97 D N -1.748 118.622 120.400 -0.050 0.000 2.117 97 D HA -0.194 4.446 4.640 -0.001 0.000 0.197 97 D C 1.872 178.118 176.300 -0.090 0.000 0.987 97 D CA 1.348 55.297 54.000 -0.086 0.000 0.829 97 D CB -0.133 40.565 40.800 -0.169 0.000 0.961 97 D HN 0.557 nan 8.370 nan 0.000 0.460 98 H N -0.230 118.830 119.070 -0.017 0.000 2.387 98 H HA -0.045 4.511 4.556 -0.001 0.000 0.299 98 H C 2.333 177.649 175.328 -0.020 0.000 1.090 98 H CA 0.832 56.868 56.048 -0.019 0.000 1.332 98 H CB -0.247 29.496 29.762 -0.031 0.000 1.386 98 H HN 0.268 nan 8.280 nan 0.000 0.516 99 L N 0.123 121.400 121.223 0.090 0.000 2.017 99 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 99 L C 2.631 179.524 176.870 0.039 0.000 1.073 99 L CA 0.743 55.600 54.840 0.028 0.000 0.745 99 L CB -0.346 41.727 42.059 0.023 0.000 0.894 99 L HN 0.154 nan 8.230 nan 0.000 0.432 100 L N -1.139 120.122 121.223 0.064 0.000 2.017 100 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 100 L C 2.837 179.738 176.870 0.052 0.000 1.073 100 L CA 0.977 55.876 54.840 0.098 0.000 0.745 100 L CB -0.577 41.572 42.059 0.150 0.000 0.894 100 L HN 0.310 nan 8.230 nan 0.000 0.432 101 Q N -0.686 119.129 119.800 0.025 0.000 2.077 101 Q HA -0.274 4.066 4.340 -0.001 0.000 0.206 101 Q C 2.197 178.165 176.000 -0.053 0.000 0.989 101 Q CA 1.674 57.469 55.803 -0.013 0.000 0.853 101 Q CB -0.730 28.002 28.738 -0.009 0.000 0.907 101 Q HN 0.567 nan 8.270 nan 0.000 0.418 102 H N 0.238 119.217 119.070 -0.151 0.000 2.319 102 H HA -0.080 4.476 4.556 -0.001 0.000 0.299 102 H C 1.798 176.890 175.328 -0.393 0.000 1.092 102 H CA 1.798 57.669 56.048 -0.294 0.000 1.302 102 H CB 0.182 29.700 29.762 -0.407 0.000 1.373 102 H HN 0.229 nan 8.280 nan 0.000 0.497 103 A N 1.050 123.758 122.820 -0.187 0.000 1.908 103 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 103 A C 2.501 180.008 177.584 -0.129 0.000 1.181 103 A CA 1.898 53.867 52.037 -0.113 0.000 0.627 103 A CB -0.557 18.485 19.000 0.070 0.000 0.818 103 A HN 0.450 nan 8.150 nan 0.000 0.445 104 K N -0.895 119.447 120.400 -0.097 0.000 2.103 104 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 104 K C 1.383 177.897 176.600 -0.143 0.000 1.048 104 K CA 1.048 57.272 56.287 -0.105 0.000 0.930 104 K CB -0.089 32.359 32.500 -0.087 0.000 0.716 104 K HN 0.437 nan 8.250 nan 0.000 0.444 108 R N 0.998 121.446 120.500 -0.087 0.000 2.061 108 R HA -0.056 4.284 4.340 -0.001 0.000 0.230 108 R C 1.742 177.910 176.300 -0.221 0.000 1.140 108 R CA 1.686 57.722 56.100 -0.106 0.000 0.940 108 R CB -0.400 29.840 30.300 -0.099 0.000 0.839 108 R HN 0.667 nan 8.270 nan 0.000 0.429 109 E N 0.123 120.195 120.200 -0.214 0.000 2.219 109 E HA -0.182 4.168 4.350 -0.001 0.000 0.198 109 E C 1.540 177.896 176.600 -0.406 0.000 0.998 109 E CA 1.750 57.986 56.400 -0.274 0.000 0.818 109 E CB -0.122 29.486 29.700 -0.153 0.000 0.741 109 E HN 0.498 nan 8.360 nan 0.000 0.477 110 T N -2.612 111.807 114.554 -0.224 0.000 3.122 110 T HA 0.007 4.356 4.350 -0.001 0.000 0.250 110 T C 0.098 174.815 174.700 0.028 0.000 1.067 110 T CA -0.277 61.802 62.100 -0.036 0.000 0.966 110 T CB 0.024 69.037 68.868 0.241 0.000 1.002 110 T HN 0.171 nan 8.240 nan 0.000 0.542 111 H N 0.355 119.490 119.070 0.108 0.000 2.756 111 H HA -0.117 4.439 4.556 -0.000 0.000 0.315 111 H C 0.518 175.905 175.328 0.099 0.000 1.210 111 H CA 0.474 56.574 56.048 0.087 0.000 1.150 111 H CB -2.168 27.637 29.762 0.072 0.000 1.463 111 H HN 0.803 nan 8.280 nan 0.000 0.427 112 A N 0.433 123.358 122.820 0.174 0.000 2.354 112 A HA 0.452 4.772 4.320 -0.001 0.000 0.269 112 A C 1.627 179.276 177.584 0.108 0.000 1.109 112 A CA -0.020 52.107 52.037 0.151 0.000 0.800 112 A CB 0.762 19.912 19.000 0.251 0.000 1.045 112 A HN 0.136 nan 8.150 nan 0.000 0.489 113 V N 1.954 121.915 119.914 0.078 0.000 2.343 113 V HA -0.063 4.056 4.120 -0.001 0.000 0.247 113 V C 1.194 177.323 176.094 0.058 0.000 1.051 113 V CA 2.170 64.512 62.300 0.069 0.000 1.036 113 V CB -1.570 30.293 31.823 0.067 0.000 0.654 113 V HN 1.051 nan 8.190 nan 0.000 0.451 117 V N 1.389 121.249 119.914 -0.090 0.000 3.049 117 V HA 0.743 4.862 4.120 -0.001 0.000 0.309 117 V C -1.211 174.709 176.094 -0.290 0.000 1.148 117 V CA -0.322 61.728 62.300 -0.416 0.000 0.990 117 V CB 2.692 33.760 31.823 -1.259 0.000 1.039 117 V HN 0.795 nan 8.190 nan 0.000 0.430 118 S N 2.479 118.050 115.700 -0.216 0.000 2.542 118 S HA 0.819 5.289 4.470 -0.001 0.000 0.293 118 S C -0.675 173.930 174.600 0.008 0.000 1.089 118 S CA -0.458 57.699 58.200 -0.072 0.000 0.961 118 S CB 1.941 65.131 63.200 -0.016 0.000 1.062 118 S HN 0.971 nan 8.310 nan 0.000 0.483 119 T N 0.754 115.358 114.554 0.083 0.000 2.883 119 T HA 0.540 4.889 4.350 -0.001 0.000 0.301 119 T C -0.807 173.965 174.700 0.121 0.000 1.158 119 T CA -0.421 61.781 62.100 0.171 0.000 1.007 119 T CB 1.649 70.683 68.868 0.276 0.000 1.186 119 T HN 0.506 nan 8.240 nan 0.000 0.499 120 S N 1.307 117.086 115.700 0.132 0.000 2.548 120 S HA 0.206 4.676 4.470 -0.001 0.000 0.277 120 S C 1.973 176.621 174.600 0.079 0.000 1.315 120 S CA -0.143 58.117 58.200 0.100 0.000 1.050 120 S CB 0.419 63.687 63.200 0.112 0.000 0.918 120 S HN 0.805 nan 8.310 nan 0.000 0.497 121 V N 2.456 122.407 119.914 0.061 0.000 2.613 121 V HA -0.166 3.953 4.120 -0.001 0.000 0.259 121 V C 1.606 177.726 176.094 0.044 0.000 1.099 121 V CA 2.121 64.450 62.300 0.049 0.000 1.115 121 V CB -0.941 30.905 31.823 0.039 0.000 0.686 121 V HN 0.736 nan 8.190 nan 0.000 0.481 122 D N 0.661 121.088 120.400 0.046 0.000 2.084 122 D HA -0.050 4.589 4.640 -0.001 0.000 0.199 122 D C 1.035 177.358 176.300 0.038 0.000 0.981 122 D CA 1.038 55.060 54.000 0.037 0.000 0.841 122 D CB -0.827 39.994 40.800 0.035 0.000 0.997 122 D HN 0.576 nan 8.370 nan 0.000 0.454 123 N N 2.139 120.873 118.700 0.056 0.000 2.111 123 N HA -0.123 4.617 4.740 -0.001 0.000 0.281 123 N C 0.893 176.412 175.510 0.016 0.000 1.384 123 N CA 0.163 53.242 53.050 0.048 0.000 0.994 123 N CB 0.438 38.973 38.487 0.079 0.000 1.411 123 N HN 0.078 nan 8.380 nan 0.000 0.485 124 E N 1.200 121.402 120.200 0.003 0.000 2.076 124 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 124 E C 2.041 178.618 176.600 -0.038 0.000 0.979 124 E CA 0.851 57.245 56.400 -0.010 0.000 0.807 124 E CB -0.318 29.378 29.700 -0.007 0.000 0.761 124 E HN 0.552 nan 8.360 nan 0.000 0.454 125 V N 0.163 120.048 119.914 -0.049 0.000 2.261 125 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 125 V C 2.399 178.393 176.094 -0.168 0.000 1.047 125 V CA 1.983 64.231 62.300 -0.086 0.000 1.015 125 V CB -1.401 30.378 31.823 -0.074 0.000 0.642 125 V HN 0.149 nan 8.190 nan 0.000 0.446 126 A N 0.210 122.906 122.820 -0.206 0.000 1.859 126 A HA -0.346 3.974 4.320 -0.001 0.000 0.217 126 A C 2.255 179.516 177.584 -0.537 0.000 1.198 126 A CA 2.665 54.414 52.037 -0.480 0.000 0.629 126 A CB -1.001 17.817 19.000 -0.304 0.000 0.830 126 A HN 0.709 nan 8.150 nan 0.000 0.446 127 Q N -0.968 118.718 119.800 -0.189 0.000 2.152 127 Q HA -0.227 4.113 4.340 -0.001 0.000 0.206 127 Q C 2.215 178.196 176.000 -0.031 0.000 0.985 127 Q CA 1.889 57.672 55.803 -0.034 0.000 0.863 127 Q CB -0.187 28.567 28.738 0.027 0.000 0.904 127 Q HN 0.688 nan 8.270 nan 0.000 0.422 128 K N 0.225 120.582 120.400 -0.072 0.000 2.167 128 K HA -0.069 4.251 4.320 -0.001 0.000 0.203 128 K C 1.938 178.508 176.600 -0.049 0.000 1.052 128 K CA 0.575 56.840 56.287 -0.037 0.000 0.956 128 K CB 0.246 32.722 32.500 -0.041 0.000 0.735 128 K HN 0.042 nan 8.250 nan 0.000 0.451 129 V N 0.898 120.721 119.914 -0.152 0.000 2.237 129 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 129 V C 2.077 178.167 176.094 -0.007 0.000 1.046 129 V CA 1.687 63.893 62.300 -0.156 0.000 1.007 129 V CB -0.676 30.949 31.823 -0.331 0.000 0.638 129 V HN 0.249 nan 8.190 nan 0.000 0.445 130 Y N 0.765 121.079 120.300 0.022 0.000 2.256 130 Y HA -0.158 4.391 4.550 -0.001 0.000 0.288 130 Y C 2.510 178.554 175.900 0.240 0.000 1.155 130 Y CA 1.020 59.169 58.100 0.082 0.000 1.203 130 Y CB -0.772 37.578 38.460 -0.183 0.000 0.980 130 Y HN 0.411 nan 8.280 nan 0.000 0.530 131 E N -0.488 119.870 120.200 0.262 0.000 2.216 131 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 131 E C 2.206 178.885 176.600 0.132 0.000 0.988 131 E CA 0.957 57.474 56.400 0.195 0.000 0.834 131 E CB -0.104 29.670 29.700 0.124 0.000 0.772 131 E HN 0.490 nan 8.360 nan 0.000 0.479 132 S N 1.171 116.931 115.700 0.101 0.000 2.447 132 S HA -0.105 4.364 4.470 -0.001 0.000 0.233 132 S C 1.997 176.635 174.600 0.063 0.000 1.006 132 S CA 0.738 58.972 58.200 0.056 0.000 0.957 132 S CB -0.504 62.708 63.200 0.021 0.000 0.773 132 S HN 0.454 nan 8.310 nan 0.000 0.507 133 I N -3.352 117.291 120.570 0.121 0.000 3.956 133 I HA 0.625 4.794 4.170 -0.001 0.000 0.333 133 I C 1.332 177.469 176.117 0.033 0.000 1.302 133 I CA 0.241 61.593 61.300 0.086 0.000 1.122 133 I CB 0.282 38.362 38.000 0.135 0.000 1.013 133 I HN 0.365 nan 8.210 nan 0.000 0.405 134 G N 1.032 109.869 108.800 0.063 0.000 2.336 134 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.194 134 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.194 134 G C -0.040 174.850 174.900 -0.018 0.000 0.999 134 G CA -0.567 44.521 45.100 -0.020 0.000 0.669 134 G HN 0.261 nan 8.290 nan 0.000 0.482 135 F N 1.894 121.882 119.950 0.063 0.000 2.578 135 F HA 0.643 5.169 4.527 -0.001 0.000 0.376 135 F C 1.112 176.952 175.800 0.066 0.000 1.085 135 F CA 0.235 58.272 58.000 0.061 0.000 1.260 135 F CB 0.664 39.710 39.000 0.077 0.000 1.095 135 F HN -0.006 nan 8.300 nan 0.000 0.573 136 R N 1.355 121.992 120.500 0.229 0.000 2.854 136 R HA 0.234 4.573 4.340 -0.001 0.000 0.271 136 R C -0.974 175.417 176.300 0.152 0.000 0.994 136 R CA -1.296 54.898 56.100 0.155 0.000 0.945 136 R CB 1.103 31.460 30.300 0.094 0.000 1.194 136 R HN 0.585 nan 8.270 nan 0.000 0.476 137 E N 2.074 122.343 120.200 0.116 0.000 2.383 137 E HA -0.097 4.253 4.350 -0.001 0.000 0.257 137 E C -0.522 176.133 176.600 0.093 0.000 1.079 137 E CA 0.078 56.536 56.400 0.098 0.000 0.934 137 E CB 0.364 30.108 29.700 0.073 0.000 0.978 137 E HN 0.416 nan 8.360 nan 0.000 0.462 138 D N 4.099 124.564 120.400 0.108 0.000 2.583 138 D HA -0.178 4.462 4.640 -0.001 0.000 0.232 138 D C -0.061 176.295 176.300 0.094 0.000 1.128 138 D CA 0.885 54.960 54.000 0.125 0.000 0.859 138 D CB 0.661 41.550 40.800 0.148 0.000 1.169 138 D HN 0.731 nan 8.370 nan 0.000 0.481 139 Q N 1.304 121.152 119.800 0.081 0.000 1.983 139 Q HA 0.165 4.505 4.340 -0.001 0.000 0.204 139 Q C 0.105 176.083 176.000 -0.036 0.000 0.789 139 Q CA -0.372 55.447 55.803 0.026 0.000 1.007 139 Q CB 0.106 28.853 28.738 0.015 0.000 1.229 139 Q HN 0.451 nan 8.270 nan 0.000 0.431 140 E N 0.169 120.327 120.200 -0.070 0.000 2.389 140 E HA 0.198 4.548 4.350 -0.001 0.000 0.199 140 E C -0.586 175.638 176.600 -0.627 0.000 0.978 140 E CA 0.397 56.590 56.400 -0.346 0.000 0.912 140 E CB 0.549 29.978 29.700 -0.452 0.000 0.907 140 E HN 0.160 nan 8.360 nan 0.000 0.494 141 F N 0.723 120.669 119.950 -0.006 0.000 2.579 141 F HA 0.397 4.924 4.527 -0.001 0.000 0.324 141 F C 0.016 175.780 175.800 -0.060 0.000 1.058 141 F CA -1.077 56.911 58.000 -0.020 0.000 0.944 141 F CB 1.462 40.457 39.000 -0.007 0.000 1.245 141 F HN -0.387 nan 8.300 nan 0.000 0.477 142 K N 1.835 122.291 120.400 0.095 0.000 2.425 142 K HA 0.430 4.749 4.320 -0.001 0.000 0.259 142 K C -1.499 174.956 176.600 -0.242 0.000 0.978 142 K CA -0.563 55.644 56.287 -0.134 0.000 0.883 142 K CB 0.489 32.855 32.500 -0.224 0.000 1.110 142 K HN 0.655 nan 8.250 nan 0.000 0.436 143 N N 3.001 121.573 118.700 -0.212 0.000 2.434 143 N HA 0.255 4.994 4.740 -0.001 0.000 0.272 143 N C -1.384 174.003 175.510 -0.204 0.000 1.040 143 N CA -0.165 52.797 53.050 -0.146 0.000 0.956 143 N CB 0.678 39.143 38.487 -0.037 0.000 1.108 143 N HN 0.359 nan 8.380 nan 0.000 0.481 144 Y N -0.394 119.930 120.300 0.040 0.000 2.621 144 Y HA 0.678 5.228 4.550 -0.001 0.000 0.334 144 Y C 0.631 176.544 175.900 0.022 0.000 1.074 144 Y CA -0.940 57.179 58.100 0.031 0.000 1.149 144 Y CB 2.157 40.635 38.460 0.030 0.000 1.302 144 Y HN 0.262 nan 8.280 nan 0.000 0.501 145 T N 2.210 116.892 114.554 0.213 0.000 2.909 145 T HA 0.582 4.932 4.350 -0.001 0.000 0.299 145 T C -2.015 172.731 174.700 0.076 0.000 1.073 145 T CA -0.673 61.493 62.100 0.111 0.000 0.999 145 T CB 0.809 69.724 68.868 0.079 0.000 1.098 145 T HN 0.598 nan 8.240 nan 0.000 0.477 146 L N 5.606 126.855 121.223 0.044 0.000 2.457 146 L HA 0.495 4.834 4.340 -0.001 0.000 0.266 146 L C -2.362 174.517 176.870 0.016 0.000 0.979 146 L CA -1.888 52.964 54.840 0.021 0.000 0.857 146 L CB 1.952 44.013 42.059 0.003 0.000 1.213 146 L HN 0.572 nan 8.230 nan 0.000 0.418 147 P HA 0.126 nan 4.420 nan 0.000 0.263 147 P C 0.103 177.407 177.300 0.006 0.000 1.195 147 P CA -0.149 62.958 63.100 0.011 0.000 0.762 147 P CB 0.913 32.620 31.700 0.012 0.000 0.799 148 I N 0.042 120.615 120.570 0.005 0.000 4.412 148 I HA 0.095 4.264 4.170 -0.001 0.000 0.236 148 I C 1.138 177.256 176.117 0.002 0.000 1.046 148 I CA 0.616 61.917 61.300 0.002 0.000 1.677 148 I CB -1.015 36.986 38.000 0.001 0.000 1.542 148 I HN 0.284 nan 8.210 nan 0.000 0.459 149 S N 0.603 116.304 115.700 0.002 0.000 2.730 149 S HA 0.237 4.706 4.470 -0.001 0.000 0.284 149 S C -0.140 174.462 174.600 0.003 0.000 1.153 149 S CA -0.739 57.463 58.200 0.002 0.000 0.995 149 S CB 0.627 63.828 63.200 0.001 0.000 1.058 149 S HN 0.246 nan 8.310 nan 0.000 0.552 150 D N 0.952 121.354 120.400 0.003 0.000 2.181 150 D HA 0.285 4.924 4.640 -0.001 0.000 0.262 150 D C 0.048 176.350 176.300 0.004 0.000 1.222 150 D CA -0.011 53.992 54.000 0.005 0.000 0.993 150 D CB 0.102 40.906 40.800 0.007 0.000 1.160 150 D HN 0.652 nan 8.370 nan 0.000 0.528 151 E N 0.000 120.204 120.200 0.007 0.000 2.725 151 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 151 E CA 0.000 56.403 56.400 0.006 0.000 0.976 151 E CB 0.000 29.701 29.700 0.001 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440