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 3q63_1_F DATA FIRST_RESID 6 DATA SEQUENCE TENRTVVVER QISHPPEKLW RALTQPHLIE EWLXKNDFKP AVGHRFNISA DATA SEQUENCE DWGGVLDCEV LAVEPNKTLS YTWNLAHQDP AFDLRSVVTF TLTPTPTGTH DATA SEQUENCE LRXEQSGFRP DQRRAYGGAK XGWPQFFEKL EQLLDRTDL 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.699 174.700 -0.002 0.000 1.109 6 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 6 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 7 E N 0.829 121.029 120.200 -0.000 0.000 2.276 7 E HA 0.254 4.604 4.350 0.001 0.000 0.193 7 E C 0.416 177.016 176.600 0.000 0.000 0.983 7 E CA -0.034 56.364 56.400 -0.003 0.000 0.861 7 E CB 0.258 29.958 29.700 -0.000 0.000 0.817 7 E HN 0.616 nan 8.360 nan 0.000 0.485 8 N N 0.525 119.233 118.700 0.013 0.000 2.503 8 N HA 0.161 4.901 4.740 0.001 0.000 0.267 8 N C -0.576 174.962 175.510 0.046 0.000 1.214 8 N CA -0.168 52.904 53.050 0.037 0.000 0.959 8 N CB 0.856 39.364 38.487 0.035 0.000 1.142 8 N HN -0.032 nan 8.380 nan 0.000 0.455 9 R N 0.190 120.747 120.500 0.095 0.000 2.668 9 R HA 0.434 4.774 4.340 0.001 0.000 0.279 9 R C -0.340 176.154 176.300 0.324 0.000 0.976 9 R CA -0.690 55.467 56.100 0.095 0.000 0.978 9 R CB 1.782 31.976 30.300 -0.177 0.000 1.133 9 R HN 0.537 nan 8.270 nan 0.000 0.484 10 T N -1.191 113.544 114.554 0.302 0.000 2.876 10 T HA 0.391 4.742 4.350 0.001 0.000 0.289 10 T C -0.569 174.318 174.700 0.312 0.000 1.014 10 T CA -0.676 61.623 62.100 0.332 0.000 0.986 10 T CB 1.564 70.505 68.868 0.122 0.000 1.021 10 T HN 0.171 nan 8.240 nan 0.000 0.458 11 V N 4.377 124.440 119.914 0.249 0.000 2.432 11 V HA 0.529 4.649 4.120 0.001 0.000 0.275 11 V C -0.071 175.966 176.094 -0.096 0.000 1.043 11 V CA -0.500 61.814 62.300 0.022 0.000 0.925 11 V CB 1.222 33.018 31.823 -0.046 0.000 0.985 11 V HN 0.841 nan 8.190 nan 0.000 0.466 12 V N 5.775 125.623 119.914 -0.109 0.000 2.540 12 V HA 0.591 4.712 4.120 0.001 0.000 0.302 12 V C -0.359 175.611 176.094 -0.207 0.000 1.035 12 V CA -0.545 61.657 62.300 -0.162 0.000 0.873 12 V CB 2.015 33.786 31.823 -0.087 0.000 0.992 12 V HN 0.588 nan 8.190 nan 0.000 0.428 13 V N 4.349 124.079 119.914 -0.307 0.000 2.638 13 V HA 0.555 4.675 4.120 0.001 0.000 0.306 13 V C -0.512 175.356 176.094 -0.377 0.000 1.052 13 V CA -0.608 61.441 62.300 -0.417 0.000 0.885 13 V CB 2.084 33.469 31.823 -0.731 0.000 0.999 13 V HN 0.965 nan 8.190 nan 0.000 0.424 14 E N 4.411 124.448 120.200 -0.273 0.000 2.266 14 E HA 0.758 5.109 4.350 0.001 0.000 0.268 14 E C -1.196 175.316 176.600 -0.146 0.000 0.879 14 E CA -1.065 55.228 56.400 -0.177 0.000 0.762 14 E CB 2.891 32.568 29.700 -0.039 0.000 1.199 14 E HN 0.423 nan 8.360 nan 0.000 0.422 15 R N 1.586 122.010 120.500 -0.128 0.000 2.707 15 R HA 0.267 4.608 4.340 0.001 0.000 0.272 15 R C -1.264 174.999 176.300 -0.062 0.000 1.011 15 R CA -1.031 55.061 56.100 -0.014 0.000 0.893 15 R CB 1.979 32.384 30.300 0.175 0.000 1.233 15 R HN 0.430 nan 8.270 nan 0.000 0.464 16 Q N 2.306 122.121 119.800 0.024 0.000 2.331 16 Q HA 0.442 4.782 4.340 0.001 0.000 0.257 16 Q C -0.932 175.094 176.000 0.044 0.000 0.957 16 Q CA -0.042 55.793 55.803 0.053 0.000 0.923 16 Q CB 0.711 29.497 28.738 0.080 0.000 1.212 16 Q HN 0.543 nan 8.270 nan 0.000 0.443 17 I N 2.810 123.405 120.570 0.041 0.000 2.354 17 I HA 0.240 4.411 4.170 0.001 0.000 0.292 17 I C 0.113 176.240 176.117 0.017 0.000 0.989 17 I CA -0.633 60.700 61.300 0.055 0.000 1.188 17 I CB 1.887 39.925 38.000 0.063 0.000 1.342 17 I HN 0.567 nan 8.210 nan 0.000 0.457 18 S N 5.461 121.117 115.700 -0.074 0.000 3.122 18 S HA 0.187 4.657 4.470 0.001 0.000 0.249 18 S C -0.224 174.027 174.600 -0.583 0.000 1.334 18 S CA -0.132 57.913 58.200 -0.258 0.000 1.251 18 S CB -0.987 62.045 63.200 -0.280 0.000 1.034 18 S HN 0.427 nan 8.310 nan 0.000 0.478 19 H N 1.029 120.098 119.070 -0.002 0.000 2.996 19 H HA 0.336 4.893 4.556 0.001 0.000 0.368 19 H C -2.856 172.474 175.328 0.003 0.000 1.185 19 H CA -1.784 54.262 56.048 -0.004 0.000 1.160 19 H CB 1.661 31.412 29.762 -0.018 0.000 1.820 19 H HN 0.084 nan 8.280 nan 0.000 0.547 20 P HA 0.042 nan 4.420 nan 0.000 0.270 20 P C -2.197 175.152 177.300 0.082 0.000 1.223 20 P CA -1.143 62.003 63.100 0.077 0.000 0.785 20 P CB 0.914 32.652 31.700 0.063 0.000 0.923 21 P HA -0.180 nan 4.420 nan 0.000 0.215 21 P C 1.336 178.700 177.300 0.107 0.000 1.153 21 P CA 1.663 64.807 63.100 0.074 0.000 0.853 21 P CB -0.027 31.696 31.700 0.038 0.000 0.788 22 E N -0.267 119.981 120.200 0.079 0.000 2.085 22 E HA -0.196 4.155 4.350 0.001 0.000 0.194 22 E C 1.947 178.632 176.600 0.140 0.000 0.994 22 E CA 1.302 57.765 56.400 0.106 0.000 0.801 22 E CB -0.677 29.060 29.700 0.062 0.000 0.743 22 E HN 0.235 nan 8.360 nan 0.000 0.453 23 K N 0.002 120.455 120.400 0.089 0.000 2.025 23 K HA -0.117 4.204 4.320 0.001 0.000 0.207 23 K C 2.001 178.603 176.600 0.003 0.000 1.049 23 K CA 0.876 57.190 56.287 0.044 0.000 0.933 23 K CB -0.163 32.358 32.500 0.034 0.000 0.714 23 K HN 0.081 nan 8.250 nan 0.000 0.438 24 L N 0.781 122.013 121.223 0.015 0.000 2.093 24 L HA -0.167 4.174 4.340 0.001 0.000 0.208 24 L C 1.924 178.766 176.870 -0.048 0.000 1.085 24 L CA 1.602 56.403 54.840 -0.067 0.000 0.755 24 L CB -0.662 41.372 42.059 -0.043 0.000 0.904 24 L HN 0.427 nan 8.230 nan 0.000 0.435 25 W N 0.746 121.986 121.300 -0.100 0.000 2.358 25 W HA -0.228 4.433 4.660 0.001 0.000 0.303 25 W C 2.399 178.879 176.519 -0.066 0.000 1.208 25 W CA 1.693 58.992 57.345 -0.077 0.000 1.274 25 W CB -0.082 29.361 29.460 -0.027 0.000 1.138 25 W HN 0.189 nan 8.180 nan 0.000 0.515 26 R N 0.151 120.664 120.500 0.023 0.000 2.081 26 R HA -0.131 4.210 4.340 0.001 0.000 0.235 26 R C 2.451 178.657 176.300 -0.157 0.000 1.131 26 R CA 1.677 57.744 56.100 -0.055 0.000 0.960 26 R CB -0.891 29.425 30.300 0.028 0.000 0.856 26 R HN 0.112 nan 8.270 nan 0.000 0.436 27 A N 0.770 123.493 122.820 -0.161 0.000 2.067 27 A HA -0.056 4.264 4.320 0.001 0.000 0.219 27 A C 1.948 179.481 177.584 -0.086 0.000 1.158 27 A CA 0.999 52.952 52.037 -0.140 0.000 0.661 27 A CB -0.218 18.657 19.000 -0.208 0.000 0.801 27 A HN 0.186 nan 8.150 nan 0.000 0.452 28 L N -0.806 120.231 121.223 -0.310 0.000 2.529 28 L HA 0.036 4.377 4.340 0.001 0.000 0.223 28 L C 2.005 178.528 176.870 -0.578 0.000 1.113 28 L CA 1.263 55.854 54.840 -0.414 0.000 0.861 28 L CB 0.085 41.713 42.059 -0.718 0.000 1.012 28 L HN 0.561 nan 8.230 nan 0.000 0.461 29 T N -5.526 108.711 114.554 -0.528 0.000 3.004 29 T HA 0.171 4.521 4.350 0.001 0.000 0.266 29 T C 0.645 175.319 174.700 -0.042 0.000 0.986 29 T CA -0.308 61.580 62.100 -0.353 0.000 0.902 29 T CB 0.311 68.918 68.868 -0.434 0.000 1.118 29 T HN 0.086 nan 8.240 nan 0.000 0.522 30 Q N 1.876 121.606 119.800 -0.117 0.000 2.314 30 Q HA 0.327 4.668 4.340 0.001 0.000 0.259 30 Q C -2.113 173.840 176.000 -0.078 0.000 0.951 30 Q CA -2.490 53.293 55.803 -0.033 0.000 0.909 30 Q CB 2.144 30.860 28.738 -0.037 0.000 1.236 30 Q HN 0.038 nan 8.270 nan 0.000 0.444 31 P HA -0.317 nan 4.420 nan 0.000 0.216 31 P C 1.112 178.388 177.300 -0.041 0.000 1.167 31 P CA 1.708 64.803 63.100 -0.008 0.000 0.914 31 P CB -0.029 31.695 31.700 0.039 0.000 0.793 32 H N -1.335 117.702 119.070 -0.054 0.000 2.456 32 H HA -0.054 4.503 4.556 0.001 0.000 0.296 32 H C 1.707 177.007 175.328 -0.047 0.000 1.079 32 H CA 1.106 57.125 56.048 -0.049 0.000 1.322 32 H CB -1.080 28.664 29.762 -0.031 0.000 1.388 32 H HN 0.092 nan 8.280 nan 0.000 0.538 33 L N 0.877 121.725 121.223 -0.624 0.000 2.127 33 L HA 0.077 4.418 4.340 0.001 0.000 0.203 33 L C 2.829 179.593 176.870 -0.177 0.000 1.080 33 L CA 0.755 55.356 54.840 -0.398 0.000 0.768 33 L CB -0.579 41.236 42.059 -0.407 0.000 0.924 33 L HN 0.174 nan 8.230 nan 0.000 0.444 34 I N -0.568 119.846 120.570 -0.259 0.000 2.264 34 I HA -0.322 3.849 4.170 0.001 0.000 0.248 34 I C 2.427 178.099 176.117 -0.741 0.000 1.111 34 I CA 1.374 62.331 61.300 -0.571 0.000 1.382 34 I CB -0.304 37.393 38.000 -0.504 0.000 1.060 34 I HN 0.399 nan 8.210 nan 0.000 0.418 35 E N 0.931 120.898 120.200 -0.388 0.000 2.160 35 E HA -0.243 4.108 4.350 0.001 0.000 0.195 35 E C 1.942 178.411 176.600 -0.217 0.000 0.991 35 E CA 1.028 57.260 56.400 -0.281 0.000 0.810 35 E CB 0.167 29.780 29.700 -0.145 0.000 0.742 35 E HN 0.393 nan 8.360 nan 0.000 0.466 36 E N 0.061 120.168 120.200 -0.155 0.000 2.106 36 E HA -0.164 4.187 4.350 0.001 0.000 0.192 36 E C 1.823 178.469 176.600 0.076 0.000 0.984 36 E CA 1.292 57.683 56.400 -0.015 0.000 0.806 36 E CB -0.273 29.453 29.700 0.043 0.000 0.750 36 E HN 0.658 nan 8.360 nan 0.000 0.458 37 W N -0.225 121.062 121.300 -0.023 0.000 2.993 37 W HA 0.347 5.008 4.660 0.001 0.000 0.290 37 W C 0.581 177.162 176.519 0.103 0.000 1.203 37 W CA -0.435 56.935 57.345 0.042 0.000 1.582 37 W CB -0.265 29.194 29.460 -0.001 0.000 1.033 37 W HN -0.115 nan 8.180 nan 0.000 0.594 41 N N 1.380 120.031 118.700 -0.081 0.000 2.961 41 N HA 0.283 5.024 4.740 0.001 0.000 0.245 41 N C -1.593 173.939 175.510 0.037 0.000 1.404 41 N CA -0.633 52.414 53.050 -0.005 0.000 0.880 41 N CB 1.599 40.081 38.487 -0.009 0.000 1.461 41 N HN 0.462 nan 8.380 nan 0.000 0.510 42 D N -0.290 120.185 120.400 0.126 0.000 2.891 42 D HA 0.163 4.804 4.640 0.001 0.000 0.332 42 D C -0.441 175.910 176.300 0.085 0.000 1.369 42 D CA -0.380 53.679 54.000 0.099 0.000 0.827 42 D CB -0.644 40.220 40.800 0.106 0.000 1.141 42 D HN 0.340 nan 8.370 nan 0.000 0.464 43 F N 1.854 121.630 119.950 -0.291 0.000 2.506 43 F HA 0.333 4.861 4.527 0.001 0.000 0.351 43 F C 0.044 175.524 175.800 -0.534 0.000 1.136 43 F CA 0.281 57.818 58.000 -0.772 0.000 1.298 43 F CB 0.643 39.126 39.000 -0.863 0.000 1.145 43 F HN -0.207 nan 8.300 nan 0.000 0.593 44 K N 5.714 125.010 120.400 -1.839 0.000 2.513 44 K HA 0.268 4.589 4.320 0.001 0.000 0.251 44 K C -2.586 173.076 176.600 -1.564 0.000 0.939 44 K CA -1.781 53.644 56.287 -1.435 0.000 0.793 44 K CB 2.164 33.789 32.500 -1.459 0.000 1.241 44 K HN 0.233 nan 8.250 nan 0.000 0.431 45 P HA 0.063 nan 4.420 nan 0.000 0.232 45 P C -1.399 175.820 177.300 -0.136 0.000 1.738 45 P CA 0.139 63.072 63.100 -0.277 0.000 0.948 45 P CB 0.168 31.908 31.700 0.067 0.000 1.943 46 A N 0.359 123.053 122.820 -0.210 0.000 2.381 46 A HA 0.433 4.754 4.320 0.001 0.000 0.299 46 A C -0.292 177.318 177.584 0.043 0.000 1.049 46 A CA -0.659 51.344 52.037 -0.056 0.000 0.715 46 A CB 1.236 20.178 19.000 -0.098 0.000 1.222 46 A HN -0.021 nan 8.150 nan 0.000 0.428 47 V N 2.266 122.232 119.914 0.088 0.000 2.617 47 V HA 0.374 4.495 4.120 0.001 0.000 0.304 47 V C 1.643 177.805 176.094 0.113 0.000 1.040 47 V CA 2.096 64.468 62.300 0.120 0.000 1.149 47 V CB 0.323 32.210 31.823 0.107 0.000 0.914 47 V HN 2.141 nan 8.190 nan 0.000 0.487 48 G N 2.641 111.522 108.800 0.135 0.000 2.234 48 G HA2 -0.249 3.712 3.960 0.001 0.000 0.235 48 G HA3 -0.249 3.712 3.960 0.001 0.000 0.235 48 G C 0.386 175.364 174.900 0.129 0.000 0.997 48 G CA 0.262 45.430 45.100 0.113 0.000 0.623 48 G HN 0.974 nan 8.290 nan 0.000 0.514 49 H N 2.042 121.142 119.070 0.050 0.000 3.004 49 H HA 0.390 4.947 4.556 0.001 0.000 0.316 49 H C 0.308 175.735 175.328 0.165 0.000 1.014 49 H CA 0.297 56.369 56.048 0.039 0.000 1.454 49 H CB 0.316 30.021 29.762 -0.094 0.000 1.472 49 H HN 0.361 nan 8.280 nan 0.000 0.571 50 R N 5.520 125.781 120.500 -0.398 0.000 2.393 50 R HA 0.337 4.677 4.340 0.001 0.000 0.310 50 R C -0.691 175.417 176.300 -0.320 0.000 0.968 50 R CA -0.482 55.480 56.100 -0.231 0.000 0.867 50 R CB 1.125 31.332 30.300 -0.156 0.000 1.124 50 R HN 0.506 nan 8.270 nan 0.000 0.450 51 F N -0.780 118.977 119.950 -0.322 0.000 3.129 51 F HA 0.586 5.114 4.527 0.001 0.000 0.326 51 F C -1.331 174.391 175.800 -0.131 0.000 1.202 51 F CA -1.328 56.546 58.000 -0.210 0.000 0.929 51 F CB 1.540 40.496 39.000 -0.073 0.000 1.473 51 F HN 0.282 nan 8.300 nan 0.000 0.512 52 N N -0.261 118.404 118.700 -0.058 0.000 2.455 52 N HA 0.729 5.470 4.740 0.001 0.000 0.278 52 N C -1.812 173.629 175.510 -0.115 0.000 1.291 52 N CA -0.887 52.026 53.050 -0.228 0.000 0.780 52 N CB 3.009 41.400 38.487 -0.160 0.000 1.520 52 N HN 0.782 nan 8.380 nan 0.000 0.486 53 I N -1.622 118.789 120.570 -0.266 0.000 2.478 53 I HA 0.760 4.931 4.170 0.001 0.000 0.287 53 I C -0.862 175.062 176.117 -0.321 0.000 1.042 53 I CA -0.672 60.467 61.300 -0.268 0.000 1.067 53 I CB 1.800 39.561 38.000 -0.398 0.000 1.233 53 I HN 0.519 nan 8.210 nan 0.000 0.431 54 S N 4.088 119.620 115.700 -0.281 0.000 2.595 54 S HA 0.953 5.423 4.470 0.001 0.000 0.281 54 S C -0.500 173.888 174.600 -0.354 0.000 1.117 54 S CA -0.686 57.314 58.200 -0.333 0.000 0.873 54 S CB 1.975 65.007 63.200 -0.281 0.000 1.108 54 S HN 1.098 nan 8.310 nan 0.000 0.477 55 A N 0.549 123.053 122.820 -0.526 0.000 2.299 55 A HA 0.640 4.961 4.320 0.001 0.000 0.332 55 A C 0.459 177.738 177.584 -0.509 0.000 1.131 55 A CA -0.696 50.999 52.037 -0.570 0.000 0.844 55 A CB 0.260 18.663 19.000 -0.995 0.000 1.251 55 A HN 0.863 nan 8.150 nan 0.000 0.486 56 D N 0.640 120.872 120.400 -0.279 0.000 2.263 56 D HA -0.132 4.509 4.640 0.001 0.000 0.208 56 D C 1.308 177.570 176.300 -0.063 0.000 0.971 56 D CA 1.488 55.418 54.000 -0.117 0.000 0.867 56 D CB -0.048 40.757 40.800 0.009 0.000 0.929 56 D HN 0.858 nan 8.370 nan 0.000 0.492 57 W N -0.105 121.176 121.300 -0.032 0.000 3.256 57 W HA 0.379 5.040 4.660 0.001 0.000 0.269 57 W C 0.881 177.377 176.519 -0.038 0.000 1.310 57 W CA 0.495 57.821 57.345 -0.032 0.000 1.673 57 W CB -0.221 29.222 29.460 -0.029 0.000 1.115 57 W HN 0.091 nan 8.180 nan 0.000 0.686 58 G N 0.402 108.988 108.800 -0.357 0.000 2.391 58 G HA2 -0.198 3.763 3.960 0.001 0.000 0.204 58 G HA3 -0.198 3.763 3.960 0.001 0.000 0.204 58 G C 0.744 175.359 174.900 -0.475 0.000 1.012 58 G CA -0.405 44.530 45.100 -0.275 0.000 0.651 58 G HN 0.574 nan 8.290 nan 0.000 0.494 59 G N -0.152 108.016 108.800 -1.054 0.000 2.414 59 G HA2 0.555 4.515 3.960 0.001 0.000 0.236 59 G HA3 0.555 4.515 3.960 0.001 0.000 0.236 59 G C -0.254 174.301 174.900 -0.575 0.000 1.293 59 G CA 0.940 45.533 45.100 -0.844 0.000 0.869 59 G HN 1.486 nan 8.290 nan 0.000 0.556 60 V N 3.639 123.349 119.914 -0.340 0.000 2.969 60 V HA 0.670 4.790 4.120 0.001 0.000 0.304 60 V C -0.911 175.036 176.094 -0.245 0.000 1.192 60 V CA -0.934 61.188 62.300 -0.297 0.000 0.962 60 V CB 1.917 33.596 31.823 -0.240 0.000 1.045 60 V HN 0.692 nan 8.190 nan 0.000 0.428 61 L N 4.107 125.146 121.223 -0.307 0.000 2.333 61 L HA 0.696 5.037 4.340 0.001 0.000 0.269 61 L C -0.945 175.739 176.870 -0.311 0.000 1.010 61 L CA -0.860 53.799 54.840 -0.302 0.000 0.818 61 L CB 2.212 43.994 42.059 -0.461 0.000 1.306 61 L HN 0.564 nan 8.230 nan 0.000 0.430 62 D N 1.072 121.329 120.400 -0.239 0.000 2.198 62 D HA 0.445 5.086 4.640 0.001 0.000 0.245 62 D C -0.924 175.198 176.300 -0.297 0.000 1.079 62 D CA -0.063 53.787 54.000 -0.250 0.000 0.854 62 D CB 1.934 42.645 40.800 -0.148 0.000 1.148 62 D HN 0.381 nan 8.370 nan 0.000 0.456 63 C N 1.596 120.595 119.300 -0.502 0.000 2.898 63 C HA 0.605 5.065 4.460 0.001 0.000 0.304 63 C C -0.371 174.360 174.990 -0.433 0.000 1.237 63 C CA -0.833 57.848 59.018 -0.561 0.000 1.529 63 C CB 1.686 28.698 27.740 -1.214 0.000 2.021 63 C HN 0.552 nan 8.230 nan 0.000 0.474 64 E N 0.407 120.591 120.200 -0.027 0.000 2.275 64 E HA 0.485 4.835 4.350 0.001 0.000 0.270 64 E C -1.154 175.690 176.600 0.406 0.000 0.882 64 E CA -0.519 55.982 56.400 0.168 0.000 0.758 64 E CB 1.560 31.320 29.700 0.100 0.000 1.195 64 E HN 0.412 nan 8.360 nan 0.000 0.419 65 V N 4.714 124.917 119.914 0.482 0.000 2.521 65 V HA 0.031 4.151 4.120 0.001 0.000 0.286 65 V C 0.916 177.207 176.094 0.329 0.000 1.034 65 V CA 0.396 62.991 62.300 0.491 0.000 1.045 65 V CB 0.276 32.309 31.823 0.350 0.000 0.974 65 V HN 0.724 nan 8.190 nan 0.000 0.480 66 L N 3.839 125.258 121.223 0.326 0.000 2.286 66 L HA 0.514 4.854 4.340 0.001 0.000 0.203 66 L C 0.914 177.893 176.870 0.182 0.000 1.068 66 L CA 0.858 55.826 54.840 0.214 0.000 0.811 66 L CB 0.060 42.225 42.059 0.177 0.000 0.989 66 L HN 0.738 nan 8.230 nan 0.000 0.467 67 A N -0.398 122.550 122.820 0.214 0.000 2.549 67 A HA 0.719 5.039 4.320 0.001 0.000 0.297 67 A C -1.438 176.297 177.584 0.252 0.000 1.061 67 A CA -0.367 51.783 52.037 0.189 0.000 0.690 67 A CB 2.020 21.108 19.000 0.146 0.000 1.287 67 A HN -0.185 nan 8.150 nan 0.000 0.402 68 V N 1.265 121.318 119.914 0.233 0.000 2.655 68 V HA 0.592 4.713 4.120 0.001 0.000 0.301 68 V C -1.064 175.166 176.094 0.225 0.000 1.082 68 V CA -0.280 62.211 62.300 0.318 0.000 0.899 68 V CB 1.750 33.759 31.823 0.310 0.000 1.014 68 V HN 0.939 nan 8.190 nan 0.000 0.429 69 E N 5.719 126.048 120.200 0.215 0.000 2.580 69 E HA 0.470 4.821 4.350 0.001 0.000 0.248 69 E C -2.883 173.536 176.600 -0.301 0.000 1.018 69 E CA -2.185 54.218 56.400 0.005 0.000 0.775 69 E CB 1.928 31.638 29.700 0.017 0.000 1.378 69 E HN 0.350 nan 8.360 nan 0.000 0.401 70 P HA -0.151 nan 4.420 nan 0.000 0.255 70 P C -0.427 176.156 177.300 -1.195 0.000 1.132 70 P CA 0.795 63.262 63.100 -1.054 0.000 0.766 70 P CB 0.196 31.616 31.700 -0.467 0.000 0.715 71 N N 0.985 118.456 118.700 -2.048 0.000 2.753 71 N HA -0.229 4.512 4.740 0.001 0.000 0.251 71 N C 0.694 176.002 175.510 -0.337 0.000 1.097 71 N CA 1.434 53.996 53.050 -0.814 0.000 0.786 71 N CB -0.845 37.371 38.487 -0.453 0.000 1.137 71 N HN 0.553 nan 8.380 nan 0.000 0.566 72 K N -0.992 119.207 120.400 -0.335 0.000 2.606 72 K HA 0.114 4.435 4.320 0.001 0.000 0.199 72 K C 0.116 176.790 176.600 0.123 0.000 1.403 72 K CA 0.870 57.124 56.287 -0.055 0.000 1.011 72 K CB 0.947 33.396 32.500 -0.085 0.000 1.623 72 K HN 0.093 nan 8.250 nan 0.000 0.512 73 T N 0.363 115.040 114.554 0.204 0.000 2.982 73 T HA 0.514 4.865 4.350 0.001 0.000 0.321 73 T C -2.302 172.685 174.700 0.479 0.000 1.229 73 T CA -0.671 61.617 62.100 0.314 0.000 1.044 73 T CB 1.304 70.276 68.868 0.173 0.000 1.184 73 T HN 0.023 nan 8.240 nan 0.000 0.477 74 L N 3.570 125.058 121.223 0.441 0.000 2.438 74 L HA 0.878 5.219 4.340 0.001 0.000 0.270 74 L C -1.012 176.030 176.870 0.286 0.000 0.972 74 L CA -0.022 55.073 54.840 0.424 0.000 0.831 74 L CB 2.135 44.388 42.059 0.323 0.000 1.273 74 L HN 0.646 nan 8.230 nan 0.000 0.405 75 S N 3.892 119.748 115.700 0.261 0.000 2.547 75 S HA 0.876 5.346 4.470 0.001 0.000 0.281 75 S C -1.491 173.276 174.600 0.278 0.000 1.118 75 S CA -0.318 57.940 58.200 0.096 0.000 0.947 75 S CB 0.813 64.057 63.200 0.072 0.000 1.053 75 S HN 0.649 nan 8.310 nan 0.000 0.482 76 Y N -0.266 120.191 120.300 0.262 0.000 2.670 76 Y HA 0.721 5.272 4.550 0.001 0.000 0.334 76 Y C -0.077 175.980 175.900 0.261 0.000 1.185 76 Y CA -1.150 57.157 58.100 0.345 0.000 1.053 76 Y CB 0.464 39.295 38.460 0.619 0.000 1.298 76 Y HN 0.556 nan 8.280 nan 0.000 0.459 77 T N -2.455 112.394 114.554 0.492 0.000 2.899 77 T HA 0.459 4.810 4.350 0.001 0.000 0.284 77 T C -1.459 173.577 174.700 0.560 0.000 1.004 77 T CA -0.220 62.089 62.100 0.349 0.000 1.043 77 T CB 0.974 69.956 68.868 0.190 0.000 1.013 77 T HN 0.639 nan 8.240 nan 0.000 0.518 78 W N 2.451 123.814 121.300 0.106 0.000 2.533 78 W HA 0.491 5.151 4.660 0.001 0.000 0.291 78 W C -0.823 175.717 176.519 0.034 0.000 1.013 78 W CA -0.938 56.464 57.345 0.096 0.000 1.436 78 W CB 0.710 30.273 29.460 0.172 0.000 1.291 78 W HN 0.666 nan 8.180 nan 0.000 0.396 79 N N 2.938 121.714 118.700 0.126 0.000 2.328 79 N HA 0.604 5.344 4.740 0.001 0.000 0.299 79 N C -1.860 173.667 175.510 0.028 0.000 1.179 79 N CA -0.738 52.357 53.050 0.076 0.000 0.793 79 N CB 2.626 41.139 38.487 0.043 0.000 1.366 79 N HN 0.214 nan 8.380 nan 0.000 0.493 80 L N 1.160 122.421 121.223 0.062 0.000 2.580 80 L HA 0.486 4.826 4.340 0.001 0.000 0.266 80 L C -1.175 175.759 176.870 0.105 0.000 0.955 80 L CA -0.428 54.452 54.840 0.066 0.000 0.886 80 L CB 1.229 43.344 42.059 0.095 0.000 1.263 80 L HN 0.643 nan 8.230 nan 0.000 0.406 81 A N 4.637 127.504 122.820 0.078 0.000 2.309 81 A HA 0.616 4.937 4.320 0.001 0.000 0.290 81 A C -0.853 176.813 177.584 0.136 0.000 1.206 81 A CA -0.129 51.960 52.037 0.087 0.000 0.850 81 A CB 0.135 19.155 19.000 0.034 0.000 1.118 81 A HN 0.805 nan 8.150 nan 0.000 0.523 82 H N 1.528 120.644 119.070 0.077 0.000 3.046 82 H HA 0.238 4.795 4.556 0.001 0.000 0.363 82 H C 0.229 175.618 175.328 0.102 0.000 1.203 82 H CA -0.333 55.773 56.048 0.097 0.000 1.169 82 H CB 1.729 31.589 29.762 0.164 0.000 1.851 82 H HN 0.762 nan 8.280 nan 0.000 0.546 83 Q N 0.775 120.634 119.800 0.098 0.000 2.170 83 Q HA -0.069 4.272 4.340 0.001 0.000 0.203 83 Q C 0.095 176.273 176.000 0.298 0.000 0.976 83 Q CA 1.083 56.980 55.803 0.157 0.000 0.858 83 Q CB 0.319 29.085 28.738 0.047 0.000 0.907 83 Q HN 0.352 nan 8.270 nan 0.000 0.433 84 D N 0.365 121.122 120.400 0.595 0.000 2.317 84 D HA 0.019 4.659 4.640 0.001 0.000 0.252 84 D C -1.667 174.736 176.300 0.171 0.000 1.174 84 D CA -2.130 52.064 54.000 0.323 0.000 0.866 84 D CB 1.312 42.324 40.800 0.355 0.000 1.127 84 D HN -0.025 nan 8.370 nan 0.000 0.467 85 P HA -0.123 nan 4.420 nan 0.000 0.221 85 P C 0.824 178.101 177.300 -0.037 0.000 1.145 85 P CA 0.617 63.739 63.100 0.037 0.000 0.795 85 P CB 0.276 31.990 31.700 0.024 0.000 0.775 86 A N -1.688 121.020 122.820 -0.187 0.000 2.167 86 A HA 0.041 4.362 4.320 0.001 0.000 0.214 86 A C 1.422 178.697 177.584 -0.515 0.000 1.151 86 A CA 0.719 52.523 52.037 -0.388 0.000 0.735 86 A CB -1.004 17.632 19.000 -0.607 0.000 0.802 86 A HN 0.105 nan 8.150 nan 0.000 0.467 87 F N -0.970 118.953 119.950 -0.044 0.000 2.746 87 F HA 0.215 4.743 4.527 0.001 0.000 0.313 87 F C 0.279 176.101 175.800 0.037 0.000 1.095 87 F CA -1.132 56.818 58.000 -0.084 0.000 1.224 87 F CB 0.107 38.843 39.000 -0.439 0.000 1.060 87 F HN 0.070 nan 8.300 nan 0.000 0.584 88 D N 1.984 122.517 120.400 0.222 0.000 2.367 88 D HA 0.194 4.835 4.640 0.001 0.000 0.255 88 D C -0.690 175.705 176.300 0.158 0.000 1.300 88 D CA 0.320 54.441 54.000 0.202 0.000 0.959 88 D CB 0.207 41.105 40.800 0.162 0.000 1.064 88 D HN -0.030 nan 8.370 nan 0.000 0.509 89 L N 4.032 125.354 121.223 0.165 0.000 2.317 89 L HA 0.552 4.893 4.340 0.001 0.000 0.281 89 L C -0.742 176.183 176.870 0.092 0.000 1.024 89 L CA -0.529 54.398 54.840 0.145 0.000 0.810 89 L CB 1.292 43.473 42.059 0.203 0.000 1.240 89 L HN 0.350 nan 8.230 nan 0.000 0.427 90 R N 3.407 123.930 120.500 0.039 0.000 2.500 90 R HA 0.680 5.021 4.340 0.001 0.000 0.299 90 R C -1.572 174.692 176.300 -0.059 0.000 1.038 90 R CA -0.017 56.093 56.100 0.016 0.000 0.903 90 R CB 1.162 31.472 30.300 0.018 0.000 1.177 90 R HN 0.889 nan 8.270 nan 0.000 0.455 91 S N 1.339 117.019 115.700 -0.033 0.000 2.638 91 S HA 0.627 5.098 4.470 0.001 0.000 0.274 91 S C -1.296 173.283 174.600 -0.034 0.000 1.157 91 S CA -0.738 57.385 58.200 -0.129 0.000 0.826 91 S CB 2.246 65.259 63.200 -0.312 0.000 1.139 91 S HN 0.171 nan 8.310 nan 0.000 0.474 92 V N 1.329 121.178 119.914 -0.108 0.000 2.531 92 V HA 0.601 4.721 4.120 0.001 0.000 0.301 92 V C -0.827 175.121 176.094 -0.245 0.000 1.034 92 V CA -0.644 61.598 62.300 -0.097 0.000 0.865 92 V CB 1.671 33.451 31.823 -0.071 0.000 0.995 92 V HN 0.827 nan 8.190 nan 0.000 0.424 93 V N 3.872 123.567 119.914 -0.366 0.000 2.370 93 V HA 0.576 4.697 4.120 0.001 0.000 0.283 93 V C 0.118 175.779 176.094 -0.721 0.000 1.023 93 V CA -0.092 61.788 62.300 -0.699 0.000 0.857 93 V CB 1.942 33.163 31.823 -1.004 0.000 0.985 93 V HN 0.975 nan 8.190 nan 0.000 0.443 94 T N 5.773 119.903 114.554 -0.707 0.000 2.881 94 T HA 0.602 4.953 4.350 0.001 0.000 0.291 94 T C -0.786 173.590 174.700 -0.539 0.000 0.990 94 T CA -0.195 61.618 62.100 -0.479 0.000 0.976 94 T CB 0.711 69.439 68.868 -0.234 0.000 0.970 94 T HN 0.249 nan 8.240 nan 0.000 0.438 95 F N 1.832 121.692 119.950 -0.150 0.000 2.421 95 F HA 0.558 5.086 4.527 0.001 0.000 0.337 95 F C 0.996 176.803 175.800 0.012 0.000 1.105 95 F CA -0.635 57.312 58.000 -0.087 0.000 1.049 95 F CB 1.704 40.654 39.000 -0.084 0.000 1.139 95 F HN 0.322 nan 8.300 nan 0.000 0.479 96 T N 4.812 119.486 114.554 0.200 0.000 2.906 96 T HA 0.519 4.870 4.350 0.001 0.000 0.302 96 T C -0.794 174.012 174.700 0.177 0.000 1.002 96 T CA -0.507 61.692 62.100 0.166 0.000 0.988 96 T CB 0.712 69.646 68.868 0.110 0.000 0.972 96 T HN 0.141 nan 8.240 nan 0.000 0.447 97 L N 3.351 124.680 121.223 0.177 0.000 2.275 97 L HA 0.535 4.875 4.340 0.001 0.000 0.288 97 L C 0.524 177.469 176.870 0.126 0.000 1.046 97 L CA -0.078 54.853 54.840 0.152 0.000 0.805 97 L CB 1.375 43.529 42.059 0.159 0.000 1.193 97 L HN 0.583 nan 8.230 nan 0.000 0.426 98 T N 4.267 118.912 114.554 0.152 0.000 2.864 98 T HA 0.379 4.730 4.350 0.001 0.000 0.310 98 T C -2.538 172.219 174.700 0.095 0.000 1.040 98 T CA -1.307 60.860 62.100 0.111 0.000 0.977 98 T CB 1.290 70.225 68.868 0.112 0.000 0.976 98 T HN 0.207 nan 8.240 nan 0.000 0.459 99 P HA 0.169 nan 4.420 nan 0.000 0.265 99 P C 0.023 177.346 177.300 0.037 0.000 1.193 99 P CA 0.094 63.219 63.100 0.042 0.000 0.765 99 P CB 0.441 32.153 31.700 0.019 0.000 0.823 100 T N -0.036 114.542 114.554 0.039 0.000 2.887 100 T HA 0.493 4.843 4.350 0.001 0.000 0.292 100 T C -2.215 172.495 174.700 0.017 0.000 1.087 100 T CA -2.212 59.905 62.100 0.028 0.000 1.009 100 T CB 1.246 70.140 68.868 0.042 0.000 1.203 100 T HN -0.017 nan 8.240 nan 0.000 0.518 101 P HA -0.066 nan 4.420 nan 0.000 0.216 101 P C 1.473 178.773 177.300 -0.000 0.000 1.150 101 P CA 1.599 64.701 63.100 0.003 0.000 0.843 101 P CB -0.079 31.622 31.700 0.001 0.000 0.787 102 T N -5.928 108.626 114.554 0.000 0.000 3.086 102 T HA 0.510 4.861 4.350 0.001 0.000 0.250 102 T C 0.950 175.638 174.700 -0.021 0.000 1.074 102 T CA 0.496 62.588 62.100 -0.013 0.000 0.988 102 T CB 0.260 69.119 68.868 -0.014 0.000 0.988 102 T HN 0.226 nan 8.240 nan 0.000 0.530 103 G N 0.527 109.329 108.800 0.002 0.000 2.520 103 G HA2 0.393 4.354 3.960 0.001 0.000 0.067 103 G HA3 0.393 4.354 3.960 0.001 0.000 0.067 103 G C -1.325 173.600 174.900 0.043 0.000 0.977 103 G CA -0.083 45.024 45.100 0.012 0.000 1.152 103 G HN 0.452 nan 8.290 nan 0.000 0.479 104 T N 0.761 115.350 114.554 0.059 0.000 2.952 104 T HA 0.543 4.894 4.350 0.001 0.000 0.305 104 T C -1.330 173.433 174.700 0.105 0.000 1.064 104 T CA -0.510 61.639 62.100 0.082 0.000 1.008 104 T CB 1.734 70.645 68.868 0.071 0.000 1.078 104 T HN 0.750 nan 8.240 nan 0.000 0.459 105 H N 3.245 122.341 119.070 0.042 0.000 2.562 105 H HA 0.579 5.135 4.556 0.001 0.000 0.314 105 H C -1.405 173.965 175.328 0.071 0.000 1.079 105 H CA -0.639 55.440 56.048 0.051 0.000 1.349 105 H CB 0.977 30.761 29.762 0.037 0.000 1.432 105 H HN 0.418 nan 8.280 nan 0.000 0.479 106 L N 6.032 127.049 121.223 -0.343 0.000 2.341 106 L HA 0.466 4.807 4.340 0.001 0.000 0.278 106 L C -0.508 176.260 176.870 -0.171 0.000 1.005 106 L CA -0.481 54.280 54.840 -0.132 0.000 0.818 106 L CB 1.334 43.381 42.059 -0.021 0.000 1.259 106 L HN 0.761 nan 8.230 nan 0.000 0.418 110 Q N 2.616 122.225 119.800 -0.318 0.000 2.357 110 Q HA 0.464 4.805 4.340 0.001 0.000 0.266 110 Q C -0.988 174.992 176.000 -0.033 0.000 1.021 110 Q CA -0.328 55.341 55.803 -0.223 0.000 0.784 110 Q CB 1.230 29.916 28.738 -0.087 0.000 1.243 110 Q HN 0.589 nan 8.270 nan 0.000 0.465 111 S N 1.673 117.297 115.700 -0.126 0.000 2.747 111 S HA 0.894 5.364 4.470 0.001 0.000 0.300 111 S C 0.723 175.194 174.600 -0.214 0.000 1.121 111 S CA -0.014 58.142 58.200 -0.072 0.000 0.995 111 S CB 1.741 64.910 63.200 -0.053 0.000 1.113 111 S HN 1.092 nan 8.310 nan 0.000 0.547 112 G N -0.780 107.942 108.800 -0.130 0.000 2.179 112 G HA2 -0.166 3.795 3.960 0.001 0.000 0.220 112 G HA3 -0.166 3.795 3.960 0.001 0.000 0.220 112 G C -0.300 174.501 174.900 -0.165 0.000 0.990 112 G CA -0.501 44.503 45.100 -0.160 0.000 0.646 112 G HN 0.579 nan 8.290 nan 0.000 0.517 113 F N 3.225 123.232 119.950 0.096 0.000 2.502 113 F HA 0.459 4.987 4.527 0.001 0.000 0.371 113 F C 1.588 177.417 175.800 0.048 0.000 1.083 113 F CA -0.295 57.771 58.000 0.110 0.000 1.174 113 F CB 0.457 39.578 39.000 0.202 0.000 1.096 113 F HN 0.028 nan 8.300 nan 0.000 0.545 114 R N 5.535 126.149 120.500 0.189 0.000 2.784 114 R HA 0.049 4.389 4.340 0.001 0.000 0.266 114 R C -1.315 175.032 176.300 0.078 0.000 1.044 114 R CA -1.130 55.030 56.100 0.100 0.000 1.151 114 R CB -0.008 30.336 30.300 0.074 0.000 1.037 114 R HN 0.353 nan 8.270 nan 0.000 0.478 115 P HA -0.184 nan 4.420 nan 0.000 0.222 115 P C 0.178 177.471 177.300 -0.012 0.000 1.147 115 P CA 1.540 64.631 63.100 -0.014 0.000 0.790 115 P CB 0.050 31.738 31.700 -0.020 0.000 0.780 116 D N -1.206 119.200 120.400 0.010 0.000 2.340 116 D HA -0.087 4.554 4.640 0.001 0.000 0.220 116 D C 0.953 177.260 176.300 0.011 0.000 1.039 116 D CA 0.234 54.236 54.000 0.003 0.000 0.866 116 D CB -0.622 40.180 40.800 0.004 0.000 0.913 116 D HN 0.173 nan 8.370 nan 0.000 0.523 117 Q N 0.400 120.228 119.800 0.047 0.000 3.035 117 Q HA 0.302 4.643 4.340 0.001 0.000 0.354 117 Q C 0.681 176.725 176.000 0.073 0.000 1.247 117 Q CA -0.328 55.523 55.803 0.079 0.000 1.068 117 Q CB 0.610 29.462 28.738 0.190 0.000 1.424 117 Q HN 0.236 nan 8.270 nan 0.000 0.486 118 R N 0.268 120.781 120.500 0.021 0.000 2.148 118 R HA -0.075 4.266 4.340 0.001 0.000 0.223 118 R C 2.134 178.461 176.300 0.045 0.000 1.088 118 R CA 0.881 56.997 56.100 0.027 0.000 0.985 118 R CB 0.144 30.443 30.300 -0.002 0.000 0.880 118 R HN 0.292 nan 8.270 nan 0.000 0.451 119 R N 0.639 121.145 120.500 0.010 0.000 2.057 119 R HA -0.058 4.283 4.340 0.001 0.000 0.229 119 R C 2.068 178.378 176.300 0.017 0.000 1.136 119 R CA 1.472 57.571 56.100 -0.002 0.000 0.952 119 R CB -0.231 30.040 30.300 -0.049 0.000 0.848 119 R HN 0.174 nan 8.270 nan 0.000 0.430 120 A N 0.242 123.096 122.820 0.057 0.000 1.940 120 A HA -0.230 4.090 4.320 0.001 0.000 0.219 120 A C 2.026 179.509 177.584 -0.169 0.000 1.176 120 A CA 1.397 53.510 52.037 0.126 0.000 0.631 120 A CB -0.868 18.347 19.000 0.357 0.000 0.814 120 A HN 0.630 nan 8.150 nan 0.000 0.446 121 Y N 0.646 120.674 120.300 -0.453 0.000 2.163 121 Y HA -0.027 4.523 4.550 0.001 0.000 0.288 121 Y C 2.485 178.146 175.900 -0.398 0.000 1.136 121 Y CA 1.556 59.188 58.100 -0.780 0.000 1.147 121 Y CB -0.814 37.381 38.460 -0.442 0.000 0.987 121 Y HN 0.221 nan 8.280 nan 0.000 0.509 122 G N -0.646 108.057 108.800 -0.161 0.000 2.422 122 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 122 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 122 G C 1.877 176.680 174.900 -0.162 0.000 1.146 122 G CA 0.760 45.766 45.100 -0.156 0.000 0.769 122 G HN 0.622 nan 8.290 nan 0.000 0.547 123 G N 1.090 109.828 108.800 -0.103 0.000 2.418 123 G HA2 0.051 4.012 3.960 0.001 0.000 0.217 123 G HA3 0.051 4.012 3.960 0.001 0.000 0.217 123 G C 2.057 176.934 174.900 -0.039 0.000 1.158 123 G CA 1.512 46.591 45.100 -0.035 0.000 0.771 123 G HN 0.621 nan 8.290 nan 0.000 0.545 124 A N 0.252 123.027 122.820 -0.075 0.000 1.902 124 A HA 0.087 4.408 4.320 0.001 0.000 0.217 124 A C 1.780 179.384 177.584 0.033 0.000 1.181 124 A CA 1.062 53.140 52.037 0.068 0.000 0.623 124 A CB -0.197 18.836 19.000 0.055 0.000 0.818 124 A HN 0.234 nan 8.150 nan 0.000 0.443 128 W N 1.879 123.236 121.300 0.095 0.000 2.358 128 W HA 0.105 4.766 4.660 0.001 0.000 0.303 128 W C -0.416 176.231 176.519 0.215 0.000 1.208 128 W CA 2.102 59.637 57.345 0.317 0.000 1.274 128 W CB -0.814 28.759 29.460 0.188 0.000 1.138 128 W HN 0.282 nan 8.180 nan 0.000 0.515 129 P HA -0.260 nan 4.420 nan 0.000 0.216 129 P C 1.394 178.796 177.300 0.170 0.000 1.150 129 P CA 1.913 65.079 63.100 0.110 0.000 0.837 129 P CB -0.182 31.527 31.700 0.015 0.000 0.786 130 Q N -1.594 118.234 119.800 0.047 0.000 2.079 130 Q HA -0.157 4.183 4.340 0.001 0.000 0.200 130 Q C 1.779 177.864 176.000 0.142 0.000 0.974 130 Q CA 1.388 57.188 55.803 -0.005 0.000 0.840 130 Q CB -0.396 28.221 28.738 -0.203 0.000 0.898 130 Q HN 0.116 nan 8.270 nan 0.000 0.430 131 F N -0.411 119.724 119.950 0.308 0.000 2.134 131 F HA -0.165 4.363 4.527 0.001 0.000 0.299 131 F C 1.918 177.988 175.800 0.449 0.000 1.097 131 F CA 0.865 59.124 58.000 0.433 0.000 1.264 131 F CB -0.729 38.577 39.000 0.510 0.000 1.001 131 F HN 0.100 nan 8.300 nan 0.000 0.479 132 F N 0.522 120.725 119.950 0.423 0.000 2.134 132 F HA -0.177 4.351 4.527 0.001 0.000 0.299 132 F C 2.502 178.368 175.800 0.111 0.000 1.097 132 F CA 1.632 59.750 58.000 0.198 0.000 1.264 132 F CB -0.807 38.295 39.000 0.170 0.000 1.001 132 F HN -0.045 nan 8.300 nan 0.000 0.479 133 E N 0.745 121.133 120.200 0.313 0.000 2.077 133 E HA -0.184 4.166 4.350 0.001 0.000 0.193 133 E C 2.037 178.729 176.600 0.153 0.000 0.989 133 E CA 1.523 58.034 56.400 0.185 0.000 0.800 133 E CB -0.138 29.647 29.700 0.141 0.000 0.746 133 E HN 0.095 nan 8.360 nan 0.000 0.452 134 K N 0.157 120.683 120.400 0.209 0.000 2.057 134 K HA -0.151 4.169 4.320 0.001 0.000 0.207 134 K C 2.246 178.942 176.600 0.160 0.000 1.049 134 K CA 1.150 57.567 56.287 0.217 0.000 0.931 134 K CB -0.758 31.949 32.500 0.346 0.000 0.714 134 K HN 0.231 nan 8.250 nan 0.000 0.440 135 L N 2.238 123.502 121.223 0.069 0.000 2.012 135 L HA -0.173 4.168 4.340 0.001 0.000 0.210 135 L C 2.054 178.808 176.870 -0.193 0.000 1.073 135 L CA 1.825 56.503 54.840 -0.271 0.000 0.748 135 L CB -0.409 41.175 42.059 -0.792 0.000 0.891 135 L HN 0.180 nan 8.230 nan 0.000 0.431 136 E N -0.706 119.441 120.200 -0.089 0.000 2.072 136 E HA -0.282 4.069 4.350 0.001 0.000 0.191 136 E C 2.057 178.661 176.600 0.007 0.000 0.985 136 E CA 1.370 57.757 56.400 -0.023 0.000 0.801 136 E CB -0.188 29.543 29.700 0.051 0.000 0.750 136 E HN 0.792 nan 8.360 nan 0.000 0.452 137 Q N 0.787 120.606 119.800 0.031 0.000 2.224 137 Q HA -0.150 4.191 4.340 0.001 0.000 0.203 137 Q C 2.247 178.256 176.000 0.015 0.000 0.970 137 Q CA 0.908 56.735 55.803 0.040 0.000 0.865 137 Q CB -0.257 28.515 28.738 0.057 0.000 0.922 137 Q HN 0.199 nan 8.270 nan 0.000 0.445 138 L N 1.001 122.222 121.223 -0.003 0.000 2.027 138 L HA -0.074 4.267 4.340 0.001 0.000 0.206 138 L C 2.124 178.938 176.870 -0.095 0.000 1.074 138 L CA 1.558 56.387 54.840 -0.019 0.000 0.745 138 L CB -0.391 41.675 42.059 0.011 0.000 0.898 138 L HN 0.274 nan 8.230 nan 0.000 0.433 139 L N -0.517 120.586 121.223 -0.200 0.000 2.131 139 L HA -0.182 4.159 4.340 0.001 0.000 0.210 139 L C 2.068 178.729 176.870 -0.348 0.000 1.092 139 L CA 1.047 55.626 54.840 -0.434 0.000 0.759 139 L CB -0.791 40.796 42.059 -0.788 0.000 0.903 139 L HN 0.304 nan 8.230 nan 0.000 0.435 140 D N -0.370 119.982 120.400 -0.081 0.000 2.162 140 D HA -0.122 4.519 4.640 0.001 0.000 0.203 140 D C 2.255 178.580 176.300 0.041 0.000 0.967 140 D CA 0.763 54.811 54.000 0.080 0.000 0.840 140 D CB 0.017 40.886 40.800 0.114 0.000 0.972 140 D HN 0.193 nan 8.370 nan 0.000 0.482 141 R N 0.574 121.081 120.500 0.012 0.000 2.115 141 R HA -0.069 4.271 4.340 0.001 0.000 0.226 141 R C 1.617 177.924 176.300 0.012 0.000 1.100 141 R CA 1.596 57.707 56.100 0.018 0.000 0.980 141 R CB -0.038 30.274 30.300 0.020 0.000 0.875 141 R HN 0.167 nan 8.270 nan 0.000 0.445 142 T N -2.135 112.414 114.554 -0.010 0.000 3.144 142 T HA 0.054 4.405 4.350 0.001 0.000 0.249 142 T C 0.112 174.814 174.700 0.003 0.000 1.089 142 T CA -0.376 61.721 62.100 -0.006 0.000 0.989 142 T CB 0.076 68.929 68.868 -0.025 0.000 0.992 142 T HN -0.000 nan 8.240 nan 0.000 0.540 143 D N 0.938 121.350 120.400 0.021 0.000 2.255 143 D HA 0.380 5.021 4.640 0.001 0.000 0.249 143 D C 0.441 176.773 176.300 0.053 0.000 1.078 143 D CA -0.749 53.287 54.000 0.061 0.000 0.896 143 D CB 0.788 41.673 40.800 0.142 0.000 1.194 143 D HN 0.184 nan 8.370 nan 0.000 0.429 144 L N 0.000 121.253 121.223 0.051 0.000 2.949 144 L HA 0.000 4.341 4.340 0.001 0.000 0.249 144 L CA 0.000 54.863 54.840 0.038 0.000 0.813 144 L CB 0.000 42.080 42.059 0.034 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502