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 1fq9_1_A DATA FIRST_RESID 16 DATA SEQUENCE HFKDPKRLYC KNGGFFLRIH PDGRVDGVRE KSDPHIKLQL QAEERGVVSI DATA SEQUENCE KGVSANRYLA MKEDGRLLAS KSVTDECFFF ERLESNNYNT YRSRKYTSWY DATA SEQUENCE VALKRTGQYK LGSKTGPGQK AILFLPMSA 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.353 175.328 0.042 0.000 0.993 16 H CA 0.000 56.074 56.048 0.043 0.000 1.023 16 H CB 0.000 29.731 29.762 -0.051 0.000 1.292 17 F N 3.349 123.398 119.950 0.164 0.000 2.451 17 F HA 0.158 4.685 4.527 0.000 0.000 0.299 17 F C 1.769 177.768 175.800 0.330 0.000 1.101 17 F CA 1.228 59.350 58.000 0.203 0.000 1.436 17 F CB -0.458 38.570 39.000 0.047 0.000 1.074 17 F HN 0.434 nan 8.300 nan 0.000 0.553 18 K N 0.494 120.791 120.400 -0.172 0.000 2.314 18 K HA 0.081 4.401 4.320 0.000 0.000 0.198 18 K C 0.463 176.901 176.600 -0.269 0.000 1.045 18 K CA 0.922 56.939 56.287 -0.450 0.000 0.988 18 K CB -0.993 31.054 32.500 -0.754 0.000 0.783 18 K HN 0.378 nan 8.250 nan 0.000 0.484 19 D N 0.786 121.060 120.400 -0.211 0.000 2.344 19 D HA 0.261 4.901 4.640 0.000 0.000 0.244 19 D C -2.371 173.898 176.300 -0.053 0.000 1.134 19 D CA -1.978 51.939 54.000 -0.139 0.000 0.930 19 D CB 0.854 41.593 40.800 -0.101 0.000 1.175 19 D HN 0.055 nan 8.370 nan 0.000 0.437 20 P HA 0.205 nan 4.420 nan 0.000 0.273 20 P C -0.323 176.967 177.300 -0.016 0.000 1.250 20 P CA -0.132 62.946 63.100 -0.038 0.000 0.793 20 P CB 0.842 32.507 31.700 -0.058 0.000 1.011 21 K N 0.788 121.183 120.400 -0.009 0.000 2.480 21 K HA 0.543 4.863 4.320 0.000 0.000 0.258 21 K C -0.468 176.136 176.600 0.006 0.000 0.990 21 K CA -0.841 55.457 56.287 0.017 0.000 0.857 21 K CB 2.511 35.046 32.500 0.058 0.000 1.384 21 K HN 0.290 nan 8.250 nan 0.000 0.446 22 R N 1.113 121.641 120.500 0.046 0.000 2.589 22 R HA 0.474 4.815 4.340 0.000 0.000 0.293 22 R C -0.826 175.626 176.300 0.254 0.000 0.963 22 R CA -0.722 55.424 56.100 0.077 0.000 0.905 22 R CB 1.111 31.377 30.300 -0.057 0.000 1.144 22 R HN 0.370 nan 8.270 nan 0.000 0.459 23 L N 4.089 125.504 121.223 0.319 0.000 2.313 23 L HA 0.296 4.637 4.340 0.000 0.000 0.273 23 L C -0.915 176.338 176.870 0.639 0.000 1.028 23 L CA -0.707 54.372 54.840 0.398 0.000 0.871 23 L CB 0.681 42.803 42.059 0.106 0.000 1.242 23 L HN 0.571 nan 8.230 nan 0.000 0.434 24 Y N 3.859 124.425 120.300 0.444 0.000 2.486 24 Y HA 0.147 4.697 4.550 0.000 0.000 0.348 24 Y C 0.364 176.357 175.900 0.155 0.000 1.000 24 Y CA -0.290 57.892 58.100 0.137 0.000 1.253 24 Y CB 0.787 39.234 38.460 -0.022 0.000 1.140 24 Y HN 0.622 nan 8.280 nan 0.000 0.526 25 C N 8.238 127.413 119.300 -0.209 0.000 2.576 25 C HA 0.154 4.614 4.460 0.000 0.000 0.401 25 C C 1.880 176.548 174.990 -0.538 0.000 1.314 25 C CA -0.487 58.181 59.018 -0.582 0.000 1.855 25 C CB -0.639 26.745 27.740 -0.594 0.000 2.537 25 C HN 1.156 nan 8.230 nan 0.000 0.578 26 K N 3.905 124.093 120.400 -0.353 0.000 2.160 26 K HA -0.195 4.125 4.320 0.000 0.000 0.206 26 K C 0.847 177.295 176.600 -0.253 0.000 1.047 26 K CA 1.532 57.682 56.287 -0.228 0.000 0.930 26 K CB -0.186 32.082 32.500 -0.388 0.000 0.720 26 K HN 0.784 nan 8.250 nan 0.000 0.450 27 N N 0.188 118.721 118.700 -0.277 0.000 2.819 27 N HA 0.063 4.803 4.740 0.000 0.000 0.284 27 N C -0.104 175.382 175.510 -0.041 0.000 1.196 27 N CA 0.968 53.916 53.050 -0.170 0.000 1.114 27 N CB 0.133 38.507 38.487 -0.187 0.000 1.437 27 N HN 0.434 nan 8.380 nan 0.000 0.518 28 G N 1.160 109.951 108.800 -0.014 0.000 2.176 28 G HA2 -0.181 3.779 3.960 0.000 0.000 0.232 28 G HA3 -0.181 3.779 3.960 0.000 0.000 0.232 28 G C 0.769 175.589 174.900 -0.134 0.000 0.986 28 G CA 0.034 45.212 45.100 0.129 0.000 0.643 28 G HN 1.303 nan 8.290 nan 0.000 0.522 29 G N -1.101 107.452 108.800 -0.411 0.000 2.160 29 G HA2 -0.157 3.803 3.960 0.000 0.000 0.251 29 G HA3 -0.157 3.803 3.960 0.000 0.000 0.251 29 G C 0.201 174.552 174.900 -0.914 0.000 1.008 29 G CA 0.457 44.990 45.100 -0.945 0.000 0.724 29 G HN 1.246 nan 8.290 nan 0.000 0.514 30 F N -0.070 119.545 119.950 -0.558 0.000 2.410 30 F HA 0.658 5.185 4.527 0.000 0.000 0.348 30 F C 0.803 176.448 175.800 -0.258 0.000 1.106 30 F CA -1.044 56.778 58.000 -0.298 0.000 1.163 30 F CB 0.556 39.484 39.000 -0.121 0.000 1.129 30 F HN -0.007 nan 8.300 nan 0.000 0.516 31 F N 3.547 123.599 119.950 0.169 0.000 2.412 31 F HA 0.282 4.809 4.527 0.000 0.000 0.348 31 F C 0.181 176.098 175.800 0.194 0.000 1.102 31 F CA -0.747 57.371 58.000 0.197 0.000 1.196 31 F CB 0.673 39.764 39.000 0.152 0.000 1.144 31 F HN 0.193 nan 8.300 nan 0.000 0.541 32 L N 5.058 126.512 121.223 0.386 0.000 2.462 32 L HA 0.215 4.555 4.340 0.000 0.000 0.272 32 L C 0.018 176.956 176.870 0.112 0.000 1.166 32 L CA 0.338 55.298 54.840 0.201 0.000 0.880 32 L CB 0.047 42.114 42.059 0.013 0.000 1.142 32 L HN 0.691 nan 8.230 nan 0.000 0.473 33 R N 5.597 126.129 120.500 0.053 0.000 2.599 33 R HA 0.643 4.983 4.340 0.000 0.000 0.295 33 R C -1.496 174.705 176.300 -0.165 0.000 0.963 33 R CA -0.667 55.405 56.100 -0.047 0.000 0.883 33 R CB 1.063 31.326 30.300 -0.062 0.000 1.171 33 R HN 0.743 nan 8.270 nan 0.000 0.450 34 I N 4.905 125.374 120.570 -0.167 0.000 2.382 34 I HA 0.292 4.462 4.170 0.000 0.000 0.286 34 I C 0.024 175.998 176.117 -0.238 0.000 1.002 34 I CA -0.928 60.268 61.300 -0.173 0.000 1.135 34 I CB 1.285 39.218 38.000 -0.111 0.000 1.288 34 I HN 0.521 nan 8.210 nan 0.000 0.448 35 H N 6.674 125.677 119.070 -0.111 0.000 2.615 35 H HA 0.138 4.694 4.556 0.000 0.000 0.363 35 H C -1.676 173.512 175.328 -0.234 0.000 1.148 35 H CA -1.724 54.159 56.048 -0.275 0.000 1.401 35 H CB 0.850 30.509 29.762 -0.171 0.000 1.461 35 H HN 0.325 nan 8.280 nan 0.000 0.588 36 P HA -0.124 nan 4.420 nan 0.000 0.222 36 P C 0.699 177.980 177.300 -0.032 0.000 1.147 36 P CA 1.314 64.361 63.100 -0.088 0.000 0.790 36 P CB 0.193 31.842 31.700 -0.085 0.000 0.780 37 D N -2.442 117.948 120.400 -0.016 0.000 2.340 37 D HA 0.119 4.759 4.640 0.000 0.000 0.220 37 D C 1.446 177.758 176.300 0.020 0.000 1.039 37 D CA 0.626 54.623 54.000 -0.005 0.000 0.866 37 D CB -0.722 40.063 40.800 -0.026 0.000 0.913 37 D HN 0.188 nan 8.370 nan 0.000 0.523 38 G N -0.125 108.700 108.800 0.040 0.000 2.213 38 G HA2 -0.283 3.677 3.960 0.000 0.000 0.226 38 G HA3 -0.283 3.677 3.960 0.000 0.000 0.226 38 G C 0.360 175.317 174.900 0.095 0.000 0.992 38 G CA -0.270 44.861 45.100 0.052 0.000 0.632 38 G HN 0.402 nan 8.290 nan 0.000 0.511 39 R N 0.026 120.615 120.500 0.149 0.000 2.643 39 R HA 0.479 4.819 4.340 0.000 0.000 0.270 39 R C -0.212 176.267 176.300 0.298 0.000 1.061 39 R CA 0.336 56.578 56.100 0.236 0.000 1.107 39 R CB 1.093 31.517 30.300 0.207 0.000 0.999 39 R HN 0.141 nan 8.270 nan 0.000 0.460 40 V N 3.160 123.233 119.914 0.265 0.000 2.588 40 V HA 0.348 4.468 4.120 0.000 0.000 0.304 40 V C -0.437 175.818 176.094 0.267 0.000 1.042 40 V CA -0.646 61.765 62.300 0.185 0.000 0.877 40 V CB 1.664 33.556 31.823 0.114 0.000 0.996 40 V HN 1.007 nan 8.190 nan 0.000 0.425 41 D N 2.829 123.324 120.400 0.159 0.000 3.145 41 D HA 0.570 5.210 4.640 0.000 0.000 0.345 41 D C -0.225 176.157 176.300 0.137 0.000 1.391 41 D CA -0.131 53.964 54.000 0.157 0.000 0.930 41 D CB 1.408 42.306 40.800 0.162 0.000 1.451 41 D HN 0.768 nan 8.370 nan 0.000 0.555 42 G N -1.289 107.607 108.800 0.159 0.000 2.533 42 G HA2 0.655 4.615 3.960 0.000 0.000 0.304 42 G HA3 0.655 4.615 3.960 0.000 0.000 0.304 42 G C -1.018 174.127 174.900 0.409 0.000 1.263 42 G CA -0.770 44.501 45.100 0.285 0.000 0.964 42 G HN 0.936 nan 8.290 nan 0.000 0.479 43 V N -0.579 119.573 119.914 0.397 0.000 2.733 43 V HA 0.502 4.622 4.120 0.000 0.000 0.306 43 V C 0.654 176.883 176.094 0.226 0.000 1.084 43 V CA -1.067 61.413 62.300 0.300 0.000 0.905 43 V CB 1.805 33.768 31.823 0.234 0.000 1.010 43 V HN 0.799 nan 8.190 nan 0.000 0.424 44 R N 0.148 120.632 120.500 -0.026 0.000 2.200 44 R HA 0.131 4.471 4.340 0.000 0.000 0.208 44 R C 0.170 176.596 176.300 0.211 0.000 1.033 44 R CA 0.278 56.313 56.100 -0.107 0.000 1.000 44 R CB 0.261 30.334 30.300 -0.378 0.000 0.906 44 R HN 0.726 nan 8.270 nan 0.000 0.462 45 E N 1.853 122.160 120.200 0.179 0.000 2.292 45 E HA -0.081 4.269 4.350 0.000 0.000 0.265 45 E C 0.318 177.013 176.600 0.157 0.000 1.093 45 E CA 0.295 56.787 56.400 0.152 0.000 0.922 45 E CB 1.075 30.822 29.700 0.078 0.000 1.001 45 E HN 0.127 nan 8.360 nan 0.000 0.444 46 K N 2.126 122.617 120.400 0.152 0.000 2.360 46 K HA -0.118 4.202 4.320 0.000 0.000 0.201 46 K C 1.329 177.812 176.600 -0.195 0.000 1.046 46 K CA 1.196 57.395 56.287 -0.146 0.000 0.945 46 K CB 0.204 32.698 32.500 -0.010 0.000 0.750 46 K HN 0.331 nan 8.250 nan 0.000 0.464 47 S N -0.496 115.152 115.700 -0.086 0.000 2.593 47 S HA -0.024 4.446 4.470 0.000 0.000 0.217 47 S C 0.110 174.645 174.600 -0.107 0.000 0.966 47 S CA -0.353 57.791 58.200 -0.093 0.000 0.914 47 S CB -0.194 62.974 63.200 -0.053 0.000 0.776 47 S HN 0.289 nan 8.310 nan 0.000 0.523 48 D N 3.746 124.087 120.400 -0.099 0.000 2.533 48 D HA 0.066 4.706 4.640 0.000 0.000 0.236 48 D C -1.033 175.148 176.300 -0.199 0.000 1.137 48 D CA -1.088 52.851 54.000 -0.101 0.000 0.867 48 D CB 0.947 41.730 40.800 -0.027 0.000 1.170 48 D HN 0.113 nan 8.370 nan 0.000 0.474 49 P HA -0.093 nan 4.420 nan 0.000 0.242 49 P C -0.236 176.724 177.300 -0.568 0.000 1.197 49 P CA 0.885 63.700 63.100 -0.475 0.000 0.765 49 P CB 0.308 31.671 31.700 -0.562 0.000 0.936 50 H N -0.394 118.642 119.070 -0.056 0.000 2.567 50 H HA 0.290 4.846 4.556 0.000 0.000 0.267 50 H C 1.421 176.689 175.328 -0.100 0.000 1.148 50 H CA -0.117 55.883 56.048 -0.079 0.000 1.031 50 H CB 0.128 29.835 29.762 -0.090 0.000 1.691 50 H HN 0.297 nan 8.280 nan 0.000 0.588 51 I N -2.215 118.325 120.570 -0.050 0.000 4.018 51 I HA 0.285 4.455 4.170 0.000 0.000 0.337 51 I C 0.167 176.230 176.117 -0.091 0.000 1.327 51 I CA -0.297 60.966 61.300 -0.061 0.000 1.100 51 I CB 0.236 38.176 38.000 -0.100 0.000 1.025 51 I HN -0.237 nan 8.210 nan 0.000 0.396 52 K N 3.214 123.557 120.400 -0.096 0.000 2.310 52 K HA 0.532 4.852 4.320 0.000 0.000 0.290 52 K C -0.803 175.749 176.600 -0.080 0.000 1.077 52 K CA -0.094 56.137 56.287 -0.092 0.000 0.922 52 K CB 0.893 33.337 32.500 -0.093 0.000 1.057 52 K HN 0.300 nan 8.250 nan 0.000 0.479 53 L N 2.525 123.702 121.223 -0.078 0.000 2.325 53 L HA 0.380 4.720 4.340 0.000 0.000 0.278 53 L C -0.231 176.594 176.870 -0.074 0.000 1.023 53 L CA -1.151 53.632 54.840 -0.094 0.000 0.811 53 L CB 1.501 43.488 42.059 -0.119 0.000 1.249 53 L HN 0.411 nan 8.230 nan 0.000 0.431 54 Q N 3.107 122.860 119.800 -0.079 0.000 2.431 54 Q HA 0.436 4.776 4.340 0.000 0.000 0.249 54 Q C -1.317 174.676 176.000 -0.011 0.000 1.025 54 Q CA -0.116 55.662 55.803 -0.041 0.000 0.835 54 Q CB 0.838 29.546 28.738 -0.049 0.000 1.207 54 Q HN 0.505 nan 8.270 nan 0.000 0.490 55 L N 3.230 124.466 121.223 0.022 0.000 2.290 55 L HA 0.448 4.788 4.340 0.000 0.000 0.284 55 L C -0.048 176.898 176.870 0.127 0.000 1.078 55 L CA -0.625 54.251 54.840 0.060 0.000 0.815 55 L CB 1.035 43.139 42.059 0.075 0.000 1.162 55 L HN 0.590 nan 8.230 nan 0.000 0.435 56 Q N 2.739 122.631 119.800 0.153 0.000 2.365 56 Q HA 0.673 5.013 4.340 0.000 0.000 0.269 56 Q C -1.060 175.062 176.000 0.205 0.000 1.061 56 Q CA -0.465 55.450 55.803 0.186 0.000 0.816 56 Q CB 2.231 31.081 28.738 0.186 0.000 1.325 56 Q HN 0.697 nan 8.270 nan 0.000 0.446 57 A N 2.554 125.488 122.820 0.190 0.000 2.309 57 A HA 0.467 4.787 4.320 0.000 0.000 0.298 57 A C 0.146 177.815 177.584 0.142 0.000 1.165 57 A CA -0.337 51.798 52.037 0.164 0.000 0.821 57 A CB 0.855 19.927 19.000 0.121 0.000 1.102 57 A HN 0.888 nan 8.150 nan 0.000 0.500 58 E N 0.616 120.888 120.200 0.121 0.000 2.460 58 E HA 0.151 4.501 4.350 0.000 0.000 0.200 58 E C 0.096 176.672 176.600 -0.040 0.000 1.011 58 E CA 1.027 57.442 56.400 0.025 0.000 0.912 58 E CB 0.157 29.781 29.700 -0.126 0.000 0.953 58 E HN 0.842 nan 8.360 nan 0.000 0.494 59 E N -2.110 118.090 120.200 -0.002 0.000 2.352 59 E HA 0.125 4.475 4.350 0.000 0.000 0.278 59 E C -1.059 175.557 176.600 0.026 0.000 1.197 59 E CA -0.892 55.503 56.400 -0.008 0.000 0.931 59 E CB -0.073 29.598 29.700 -0.048 0.000 1.237 59 E HN -0.099 nan 8.360 nan 0.000 0.417 60 R N 0.342 120.857 120.500 0.025 0.000 2.695 60 R HA 0.083 4.423 4.340 0.000 0.000 0.304 60 R C 1.229 177.581 176.300 0.086 0.000 0.836 60 R CA 2.518 58.644 56.100 0.043 0.000 1.135 60 R CB -0.581 29.737 30.300 0.030 0.000 0.882 60 R HN 0.949 nan 8.270 nan 0.000 0.413 61 G N 1.924 110.787 108.800 0.105 0.000 2.189 61 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 61 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 61 G C -0.094 174.932 174.900 0.210 0.000 0.975 61 G CA 0.261 45.461 45.100 0.166 0.000 0.644 61 G HN 0.508 nan 8.290 nan 0.000 0.537 62 V N 0.895 120.892 119.914 0.138 0.000 2.487 62 V HA 0.755 4.875 4.120 0.000 0.000 0.298 62 V C 0.470 176.670 176.094 0.176 0.000 1.028 62 V CA -0.259 62.093 62.300 0.088 0.000 0.860 62 V CB 1.746 33.538 31.823 -0.053 0.000 0.991 62 V HN 1.139 nan 8.190 nan 0.000 0.427 63 V N 1.985 122.061 119.914 0.269 0.000 3.074 63 V HA 0.973 5.093 4.120 0.000 0.000 0.314 63 V C -0.159 176.155 176.094 0.365 0.000 1.117 63 V CA -0.551 61.935 62.300 0.312 0.000 1.014 63 V CB 2.241 34.236 31.823 0.286 0.000 1.057 63 V HN 0.933 nan 8.190 nan 0.000 0.438 64 S N 2.315 118.176 115.700 0.269 0.000 2.593 64 S HA 0.825 5.295 4.470 0.000 0.000 0.297 64 S C -0.662 174.007 174.600 0.115 0.000 1.112 64 S CA -0.761 57.510 58.200 0.118 0.000 1.043 64 S CB 1.397 64.645 63.200 0.079 0.000 1.054 64 S HN 0.857 nan 8.310 nan 0.000 0.516 65 I N 1.708 122.310 120.570 0.054 0.000 2.439 65 I HA 0.423 4.593 4.170 0.000 0.000 0.283 65 I C -0.363 175.702 176.117 -0.088 0.000 1.023 65 I CA -0.452 60.791 61.300 -0.095 0.000 1.100 65 I CB 1.813 39.619 38.000 -0.323 0.000 1.238 65 I HN 0.676 nan 8.210 nan 0.000 0.445 66 K N 5.107 125.421 120.400 -0.142 0.000 2.274 66 K HA 0.563 4.883 4.320 0.000 0.000 0.262 66 K C 0.050 176.496 176.600 -0.257 0.000 0.961 66 K CA -0.512 55.573 56.287 -0.338 0.000 0.833 66 K CB 1.740 33.937 32.500 -0.505 0.000 1.102 66 K HN 0.749 nan 8.250 nan 0.000 0.436 67 G N 2.726 111.377 108.800 -0.249 0.000 2.354 67 G HA2 0.108 4.069 3.960 0.000 0.000 0.266 67 G HA3 0.108 4.069 3.960 0.000 0.000 0.266 67 G C 0.940 175.747 174.900 -0.155 0.000 1.242 67 G CA -0.605 44.398 45.100 -0.162 0.000 0.923 67 G HN 0.506 nan 8.290 nan 0.000 0.476 68 V N 2.853 122.700 119.914 -0.112 0.000 2.295 68 V HA -0.224 3.896 4.120 0.000 0.000 0.246 68 V C 3.053 179.110 176.094 -0.061 0.000 1.049 68 V CA 2.569 64.813 62.300 -0.093 0.000 1.024 68 V CB -0.478 31.300 31.823 -0.075 0.000 0.648 68 V HN 0.794 nan 8.190 nan 0.000 0.447 69 S N 0.476 116.165 115.700 -0.018 0.000 2.345 69 S HA -0.130 4.340 4.470 0.000 0.000 0.220 69 S C 2.050 176.668 174.600 0.031 0.000 1.031 69 S CA 1.558 59.781 58.200 0.038 0.000 0.996 69 S CB -0.416 62.870 63.200 0.145 0.000 0.882 69 S HN 0.575 nan 8.310 nan 0.000 0.445 70 A N 1.089 123.915 122.820 0.009 0.000 2.121 70 A HA 0.112 4.432 4.320 0.000 0.000 0.218 70 A C 1.089 178.635 177.584 -0.063 0.000 1.154 70 A CA 1.142 53.157 52.037 -0.038 0.000 0.679 70 A CB -1.102 17.856 19.000 -0.070 0.000 0.795 70 A HN 0.794 nan 8.150 nan 0.000 0.458 71 N N -0.981 117.660 118.700 -0.097 0.000 2.705 71 N HA -0.168 4.572 4.740 0.000 0.000 0.255 71 N C -0.285 175.129 175.510 -0.160 0.000 1.008 71 N CA 1.107 54.076 53.050 -0.134 0.000 0.742 71 N CB -0.917 37.533 38.487 -0.063 0.000 0.906 71 N HN 0.715 nan 8.380 nan 0.000 0.541 72 R N -0.244 120.109 120.500 -0.245 0.000 2.817 72 R HA 0.469 4.809 4.340 0.000 0.000 0.268 72 R C -1.172 174.905 176.300 -0.372 0.000 1.027 72 R CA -0.693 55.298 56.100 -0.181 0.000 0.928 72 R CB 1.046 31.311 30.300 -0.058 0.000 1.228 72 R HN 0.089 nan 8.270 nan 0.000 0.469 73 Y N 0.786 121.060 120.300 -0.044 0.000 2.352 73 Y HA 0.311 4.861 4.550 0.000 0.000 0.339 73 Y C -0.143 175.728 175.900 -0.047 0.000 0.992 73 Y CA -1.026 57.035 58.100 -0.064 0.000 1.100 73 Y CB 1.402 39.804 38.460 -0.095 0.000 1.192 73 Y HN 0.332 nan 8.280 nan 0.000 0.458 74 L N 3.834 125.098 121.223 0.069 0.000 2.500 74 L HA 0.598 4.938 4.340 0.000 0.000 0.272 74 L C -0.339 176.664 176.870 0.223 0.000 1.149 74 L CA 0.110 54.977 54.840 0.045 0.000 0.897 74 L CB -0.669 41.307 42.059 -0.139 0.000 1.178 74 L HN 0.653 nan 8.230 nan 0.000 0.473 75 A N 6.456 129.389 122.820 0.189 0.000 2.414 75 A HA 0.702 5.022 4.320 0.000 0.000 0.306 75 A C -0.778 176.924 177.584 0.197 0.000 1.054 75 A CA -0.691 51.461 52.037 0.192 0.000 0.724 75 A CB 1.272 20.311 19.000 0.065 0.000 1.267 75 A HN 0.822 nan 8.150 nan 0.000 0.418 76 M N 3.109 122.844 119.600 0.224 0.000 2.101 76 M HA 0.353 4.833 4.480 0.000 0.000 0.340 76 M C -0.391 176.106 176.300 0.329 0.000 1.057 76 M CA -0.612 54.841 55.300 0.255 0.000 0.984 76 M CB 0.825 33.659 32.600 0.390 0.000 1.560 76 M HN 0.640 nan 8.290 nan 0.000 0.435 77 K N 2.671 123.192 120.400 0.201 0.000 2.120 77 K HA 0.075 4.395 4.320 0.000 0.000 0.245 77 K C 1.082 177.678 176.600 -0.006 0.000 1.024 77 K CA -0.272 56.122 56.287 0.178 0.000 0.906 77 K CB 0.326 32.872 32.500 0.075 0.000 1.051 77 K HN 0.698 nan 8.250 nan 0.000 0.491 78 E N 1.631 121.730 120.200 -0.168 0.000 2.160 78 E HA -0.238 4.112 4.350 0.000 0.000 0.195 78 E C 0.707 177.215 176.600 -0.153 0.000 0.991 78 E CA 1.827 57.890 56.400 -0.561 0.000 0.810 78 E CB -0.410 29.174 29.700 -0.194 0.000 0.742 78 E HN 0.640 nan 8.360 nan 0.000 0.466 79 D N 0.218 120.589 120.400 -0.049 0.000 2.363 79 D HA 0.051 4.691 4.640 0.000 0.000 0.220 79 D C 1.306 177.503 176.300 -0.171 0.000 0.994 79 D CA 0.998 54.975 54.000 -0.038 0.000 0.890 79 D CB -0.298 40.484 40.800 -0.029 0.000 0.906 79 D HN 0.419 nan 8.370 nan 0.000 0.530 80 G N 0.943 109.677 108.800 -0.111 0.000 2.130 80 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 80 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 80 G C 0.088 174.889 174.900 -0.165 0.000 0.999 80 G CA -0.041 44.906 45.100 -0.254 0.000 0.686 80 G HN 0.735 nan 8.290 nan 0.000 0.515 81 R N -0.157 120.274 120.500 -0.115 0.000 2.540 81 R HA 0.826 5.166 4.340 0.000 0.000 0.287 81 R C 0.123 176.210 176.300 -0.356 0.000 0.980 81 R CA -0.988 54.963 56.100 -0.249 0.000 0.966 81 R CB 1.287 31.581 30.300 -0.010 0.000 1.106 81 R HN 0.179 nan 8.270 nan 0.000 0.480 82 L N 2.733 123.441 121.223 -0.858 0.000 2.375 82 L HA 0.651 4.991 4.340 0.000 0.000 0.268 82 L C -0.455 176.299 176.870 -0.194 0.000 1.058 82 L CA -1.223 53.341 54.840 -0.459 0.000 0.803 82 L CB 1.101 42.848 42.059 -0.521 0.000 1.212 82 L HN 0.737 nan 8.230 nan 0.000 0.451 83 L N -0.298 120.899 121.223 -0.042 0.000 3.002 83 L HA 0.812 5.152 4.340 0.000 0.000 0.267 83 L C -1.417 175.477 176.870 0.040 0.000 0.997 83 L CA -0.771 54.088 54.840 0.032 0.000 0.961 83 L CB 1.522 43.608 42.059 0.046 0.000 1.502 83 L HN 0.545 nan 8.230 nan 0.000 0.408 84 A N 0.889 123.735 122.820 0.044 0.000 2.311 84 A HA 0.808 5.128 4.320 0.000 0.000 0.306 84 A C -0.156 177.464 177.584 0.060 0.000 1.189 84 A CA -0.040 52.024 52.037 0.044 0.000 0.791 84 A CB 1.138 20.140 19.000 0.004 0.000 1.172 84 A HN 1.065 nan 8.150 nan 0.000 0.481 85 S N 1.175 116.930 115.700 0.092 0.000 2.593 85 S HA 0.227 4.697 4.470 0.000 0.000 0.269 85 S C 1.211 175.897 174.600 0.144 0.000 1.334 85 S CA -0.115 58.143 58.200 0.096 0.000 1.015 85 S CB 0.962 64.207 63.200 0.075 0.000 0.912 85 S HN 0.661 nan 8.310 nan 0.000 0.541 86 K N 1.626 122.091 120.400 0.109 0.000 2.228 86 K HA 0.116 4.436 4.320 0.000 0.000 0.202 86 K C 0.434 177.147 176.600 0.189 0.000 1.051 86 K CA 0.741 57.099 56.287 0.117 0.000 0.960 86 K CB -0.048 32.492 32.500 0.067 0.000 0.743 86 K HN 0.648 nan 8.250 nan 0.000 0.458 87 S N -1.208 114.569 115.700 0.128 0.000 2.568 87 S HA 0.523 4.993 4.470 0.000 0.000 0.293 87 S C -0.382 174.161 174.600 -0.095 0.000 1.089 87 S CA -1.162 57.067 58.200 0.049 0.000 0.945 87 S CB 1.820 65.029 63.200 0.015 0.000 1.077 87 S HN -0.163 nan 8.310 nan 0.000 0.485 88 V N 2.362 122.081 119.914 -0.325 0.000 2.811 88 V HA 0.576 4.697 4.120 0.000 0.000 0.302 88 V C 0.946 176.928 176.094 -0.187 0.000 1.063 88 V CA 0.394 62.428 62.300 -0.443 0.000 1.088 88 V CB 0.775 32.265 31.823 -0.555 0.000 0.982 88 V HN 1.195 nan 8.190 nan 0.000 0.485 89 T N -0.569 113.882 114.554 -0.171 0.000 2.864 89 T HA 0.272 4.622 4.350 0.000 0.000 0.299 89 T C 0.547 175.232 174.700 -0.024 0.000 1.166 89 T CA -0.166 61.896 62.100 -0.063 0.000 1.007 89 T CB 1.821 70.658 68.868 -0.051 0.000 1.219 89 T HN 0.730 nan 8.240 nan 0.000 0.506 90 D N 0.148 120.567 120.400 0.031 0.000 2.389 90 D HA -0.121 4.519 4.640 0.000 0.000 0.221 90 D C 0.791 177.061 176.300 -0.049 0.000 0.974 90 D CA 0.813 54.859 54.000 0.077 0.000 0.923 90 D CB -0.032 40.753 40.800 -0.025 0.000 0.892 90 D HN 0.842 nan 8.370 nan 0.000 0.518 91 E N -0.928 119.185 120.200 -0.145 0.000 2.463 91 E HA 0.112 4.462 4.350 0.000 0.000 0.193 91 E C 0.573 176.966 176.600 -0.346 0.000 1.041 91 E CA -0.216 56.040 56.400 -0.239 0.000 0.879 91 E CB 0.357 30.004 29.700 -0.088 0.000 0.997 91 E HN 0.284 nan 8.360 nan 0.000 0.478 92 C N 0.799 119.826 119.300 -0.454 0.000 2.780 92 C HA 0.300 4.760 4.460 0.000 0.000 0.287 92 C C -0.070 174.443 174.990 -0.794 0.000 1.288 92 C CA -0.545 58.173 59.018 -0.499 0.000 1.713 92 C CB -1.376 26.035 27.740 -0.549 0.000 1.955 92 C HN 0.137 nan 8.230 nan 0.000 0.613 93 F N 0.518 120.203 119.950 -0.442 0.000 2.458 93 F HA 0.670 5.197 4.527 0.000 0.000 0.336 93 F C -0.143 175.227 175.800 -0.717 0.000 1.114 93 F CA -1.001 56.781 58.000 -0.364 0.000 0.987 93 F CB 0.713 39.520 39.000 -0.321 0.000 1.130 93 F HN -0.002 nan 8.300 nan 0.000 0.458 94 F N 1.474 121.411 119.950 -0.020 0.000 2.603 94 F HA 0.527 5.054 4.527 0.000 0.000 0.317 94 F C -0.840 174.889 175.800 -0.117 0.000 1.066 94 F CA -1.201 56.761 58.000 -0.063 0.000 0.941 94 F CB 1.512 40.599 39.000 0.145 0.000 1.291 94 F HN 0.147 nan 8.300 nan 0.000 0.472 95 F N 1.295 121.416 119.950 0.284 0.000 2.404 95 F HA 0.207 4.734 4.527 0.000 0.000 0.359 95 F C 0.494 176.380 175.800 0.143 0.000 1.134 95 F CA -0.410 57.690 58.000 0.166 0.000 1.160 95 F CB 0.553 39.599 39.000 0.077 0.000 1.186 95 F HN 0.417 nan 8.300 nan 0.000 0.526 96 E N 5.174 125.532 120.200 0.264 0.000 2.223 96 E HA 0.220 4.570 4.350 0.000 0.000 0.282 96 E C -0.438 176.183 176.600 0.035 0.000 1.046 96 E CA -0.517 55.903 56.400 0.033 0.000 0.857 96 E CB 0.717 30.517 29.700 0.166 0.000 1.055 96 E HN 0.572 nan 8.360 nan 0.000 0.409 97 R N 5.068 125.535 120.500 -0.055 0.000 2.532 97 R HA 0.222 4.562 4.340 0.000 0.000 0.297 97 R C -1.473 174.830 176.300 0.005 0.000 0.984 97 R CA -0.912 55.201 56.100 0.022 0.000 0.884 97 R CB 0.970 31.316 30.300 0.076 0.000 1.182 97 R HN 0.454 nan 8.270 nan 0.000 0.442 98 L N 4.950 126.192 121.223 0.031 0.000 2.312 98 L HA 0.272 4.612 4.340 0.000 0.000 0.287 98 L C -0.145 176.759 176.870 0.056 0.000 1.091 98 L CA 0.179 55.046 54.840 0.045 0.000 0.846 98 L CB 0.444 42.528 42.059 0.043 0.000 1.219 98 L HN 0.584 nan 8.230 nan 0.000 0.439 99 E N 2.015 122.260 120.200 0.075 0.000 2.410 99 E HA 0.020 4.370 4.350 0.000 0.000 0.255 99 E C 1.215 177.858 176.600 0.072 0.000 1.194 99 E CA 0.663 57.108 56.400 0.075 0.000 0.955 99 E CB 0.605 30.356 29.700 0.086 0.000 0.988 99 E HN 0.729 nan 8.360 nan 0.000 0.461 100 S N 0.717 116.453 115.700 0.059 0.000 2.469 100 S HA -0.178 4.292 4.470 0.000 0.000 0.238 100 S C 0.976 175.617 174.600 0.068 0.000 0.998 100 S CA 1.150 59.382 58.200 0.052 0.000 0.957 100 S CB -0.243 62.980 63.200 0.038 0.000 0.764 100 S HN 0.528 nan 8.310 nan 0.000 0.514 101 N N 1.232 119.992 118.700 0.099 0.000 2.268 101 N HA 0.091 4.831 4.740 0.000 0.000 0.204 101 N C -0.022 175.616 175.510 0.214 0.000 1.124 101 N CA 0.051 53.187 53.050 0.144 0.000 0.838 101 N CB -0.785 37.785 38.487 0.139 0.000 0.994 101 N HN 0.268 nan 8.380 nan 0.000 0.489 102 N N -1.291 117.494 118.700 0.140 0.000 2.901 102 N HA -0.192 4.548 4.740 0.000 0.000 0.248 102 N C -1.338 174.172 175.510 0.000 0.000 1.044 102 N CA 0.616 53.700 53.050 0.057 0.000 0.847 102 N CB -1.592 36.886 38.487 -0.015 0.000 1.127 102 N HN 0.479 nan 8.380 nan 0.000 0.562 103 Y N 0.297 120.628 120.300 0.051 0.000 2.568 103 Y HA 0.527 5.077 4.550 0.000 0.000 0.327 103 Y C 0.926 176.874 175.900 0.079 0.000 1.163 103 Y CA -0.782 57.364 58.100 0.077 0.000 1.219 103 Y CB 1.031 39.523 38.460 0.053 0.000 1.308 103 Y HN -0.127 nan 8.280 nan 0.000 0.503 104 N N -0.313 118.554 118.700 0.278 0.000 2.443 104 N HA 0.523 5.263 4.740 0.000 0.000 0.293 104 N C -1.287 174.301 175.510 0.129 0.000 1.159 104 N CA -0.694 52.431 53.050 0.126 0.000 0.904 104 N CB 1.666 40.201 38.487 0.081 0.000 1.214 104 N HN 0.557 nan 8.380 nan 0.000 0.513 105 T N -1.705 112.807 114.554 -0.070 0.000 2.881 105 T HA 0.466 4.816 4.350 0.000 0.000 0.290 105 T C -1.302 173.334 174.700 -0.108 0.000 1.000 105 T CA -0.596 61.569 62.100 0.109 0.000 0.978 105 T CB 0.318 69.337 68.868 0.250 0.000 0.997 105 T HN 0.264 nan 8.240 nan 0.000 0.443 106 Y N 1.686 122.224 120.300 0.397 0.000 2.721 106 Y HA 0.491 5.041 4.550 0.000 0.000 0.328 106 Y C 0.791 176.944 175.900 0.422 0.000 1.003 106 Y CA -1.019 57.248 58.100 0.278 0.000 1.275 106 Y CB 0.977 39.390 38.460 -0.079 0.000 1.097 106 Y HN 0.589 nan 8.280 nan 0.000 0.514 107 R N 1.812 122.577 120.500 0.441 0.000 2.254 107 R HA 0.324 4.664 4.340 0.000 0.000 0.318 107 R C 0.179 176.685 176.300 0.343 0.000 1.031 107 R CA -0.326 55.890 56.100 0.193 0.000 0.905 107 R CB 0.776 31.014 30.300 -0.103 0.000 1.050 107 R HN 0.573 nan 8.270 nan 0.000 0.456 108 S N 3.160 119.025 115.700 0.275 0.000 2.546 108 S HA -0.040 4.430 4.470 0.000 0.000 0.290 108 S C 1.289 175.809 174.600 -0.133 0.000 1.262 108 S CA -0.015 58.150 58.200 -0.058 0.000 1.083 108 S CB 0.509 63.727 63.200 0.029 0.000 0.859 108 S HN 0.799 nan 8.310 nan 0.000 0.495 109 R N 4.009 124.268 120.500 -0.401 0.000 2.148 109 R HA -0.050 4.290 4.340 0.000 0.000 0.227 109 R C 2.116 178.274 176.300 -0.237 0.000 1.103 109 R CA 1.588 57.455 56.100 -0.389 0.000 0.983 109 R CB -0.084 29.759 30.300 -0.761 0.000 0.874 109 R HN 0.734 nan 8.270 nan 0.000 0.451 110 K N -0.557 119.583 120.400 -0.434 0.000 2.020 110 K HA -0.076 4.244 4.320 0.000 0.000 0.206 110 K C 0.032 176.257 176.600 -0.625 0.000 1.038 110 K CA 0.890 56.811 56.287 -0.610 0.000 0.947 110 K CB 0.127 32.044 32.500 -0.971 0.000 0.744 110 K HN 0.108 nan 8.250 nan 0.000 0.442 111 Y N 1.931 122.079 120.300 -0.254 0.000 2.903 111 Y HA 0.066 4.616 4.550 0.000 0.000 0.387 111 Y C 1.011 176.644 175.900 -0.445 0.000 1.189 111 Y CA -0.161 57.641 58.100 -0.496 0.000 1.856 111 Y CB -0.676 37.362 38.460 -0.703 0.000 1.917 111 Y HN 0.238 nan 8.280 nan 0.000 0.448 112 T N -3.278 111.168 114.554 -0.180 0.000 3.041 112 T HA -0.304 4.046 4.350 0.000 0.000 0.262 112 T C 1.344 175.969 174.700 -0.124 0.000 1.166 112 T CA 1.882 63.932 62.100 -0.083 0.000 1.139 112 T CB -0.473 68.362 68.868 -0.056 0.000 0.755 112 T HN 0.512 nan 8.240 nan 0.000 0.608 113 S N -2.411 113.164 115.700 -0.207 0.000 2.559 113 S HA 0.360 4.830 4.470 0.000 0.000 0.226 113 S C -0.229 174.525 174.600 0.257 0.000 1.000 113 S CA -1.105 57.072 58.200 -0.038 0.000 0.948 113 S CB 0.071 63.266 63.200 -0.008 0.000 0.870 113 S HN 0.540 nan 8.310 nan 0.000 0.497 114 W N 1.198 122.495 121.300 -0.004 0.000 2.627 114 W HA 0.688 5.348 4.660 0.000 0.000 0.339 114 W C -0.707 175.816 176.519 0.006 0.000 1.058 114 W CA -2.118 55.276 57.345 0.083 0.000 1.223 114 W CB 0.213 29.763 29.460 0.151 0.000 1.389 114 W HN 0.019 nan 8.180 nan 0.000 0.541 115 Y N -0.412 120.149 120.300 0.435 0.000 2.621 115 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 115 Y C 0.236 176.339 175.900 0.338 0.000 1.074 115 Y CA -1.435 56.893 58.100 0.379 0.000 1.149 115 Y CB 0.740 39.384 38.460 0.306 0.000 1.302 115 Y HN -0.077 nan 8.280 nan 0.000 0.501 116 V N 1.902 122.118 119.914 0.504 0.000 2.498 116 V HA 0.738 4.858 4.120 0.000 0.000 0.279 116 V C -0.026 176.343 176.094 0.457 0.000 1.048 116 V CA -0.198 62.280 62.300 0.297 0.000 0.967 116 V CB 0.365 32.176 31.823 -0.020 0.000 0.988 116 V HN 0.848 nan 8.190 nan 0.000 0.473 117 A N 5.413 128.463 122.820 0.384 0.000 2.610 117 A HA 0.898 5.218 4.320 0.000 0.000 0.291 117 A C -1.552 176.211 177.584 0.298 0.000 1.086 117 A CA -0.609 51.672 52.037 0.407 0.000 0.677 117 A CB 1.490 20.627 19.000 0.228 0.000 1.278 117 A HN 0.660 nan 8.150 nan 0.000 0.414 118 L N 1.099 122.422 121.223 0.166 0.000 2.381 118 L HA 0.486 4.826 4.340 0.000 0.000 0.268 118 L C 0.050 176.849 176.870 -0.118 0.000 0.997 118 L CA -0.859 54.004 54.840 0.038 0.000 0.818 118 L CB 2.239 44.319 42.059 0.034 0.000 1.310 118 L HN 0.730 nan 8.230 nan 0.000 0.416 119 K N 1.719 122.008 120.400 -0.186 0.000 2.138 119 K HA 0.210 4.530 4.320 0.000 0.000 0.251 119 K C 0.668 177.047 176.600 -0.368 0.000 1.015 119 K CA -0.709 55.445 56.287 -0.221 0.000 0.917 119 K CB 0.832 33.213 32.500 -0.199 0.000 1.021 119 K HN 0.540 nan 8.250 nan 0.000 0.485 120 R N 0.433 120.780 120.500 -0.255 0.000 2.328 120 R HA -0.045 4.295 4.340 0.000 0.000 0.206 120 R C 0.763 176.901 176.300 -0.270 0.000 0.990 120 R CA 0.802 56.774 56.100 -0.214 0.000 1.085 120 R CB -0.847 29.418 30.300 -0.059 0.000 0.998 120 R HN 0.682 nan 8.270 nan 0.000 0.484 121 T N -4.757 109.543 114.554 -0.423 0.000 3.044 121 T HA 0.305 4.655 4.350 0.000 0.000 0.260 121 T C 1.180 175.586 174.700 -0.490 0.000 1.019 121 T CA 0.257 62.176 62.100 -0.302 0.000 0.921 121 T CB 0.484 69.249 68.868 -0.173 0.000 1.053 121 T HN 0.356 nan 8.240 nan 0.000 0.533 122 G N 1.082 109.181 108.800 -1.168 0.000 2.176 122 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 122 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 122 G C -0.234 174.474 174.900 -0.319 0.000 0.979 122 G CA 0.023 44.592 45.100 -0.885 0.000 0.641 122 G HN 0.690 nan 8.290 nan 0.000 0.530 123 Q N -0.526 119.089 119.800 -0.308 0.000 2.297 123 Q HA 0.602 4.942 4.340 0.000 0.000 0.268 123 Q C 0.486 176.379 176.000 -0.179 0.000 1.045 123 Q CA -1.171 54.497 55.803 -0.226 0.000 0.861 123 Q CB 1.321 29.886 28.738 -0.287 0.000 1.344 123 Q HN 0.568 nan 8.270 nan 0.000 0.452 124 Y N -0.334 119.943 120.300 -0.038 0.000 2.223 124 Y HA 0.280 4.830 4.550 0.000 0.000 0.352 124 Y C -0.311 175.571 175.900 -0.031 0.000 1.293 124 Y CA -0.639 57.455 58.100 -0.011 0.000 1.601 124 Y CB 0.346 38.822 38.460 0.027 0.000 1.407 124 Y HN 0.452 nan 8.280 nan 0.000 0.639 125 K N 1.541 122.181 120.400 0.400 0.000 2.426 125 K HA 0.401 4.721 4.320 0.000 0.000 0.254 125 K C -1.367 175.376 176.600 0.240 0.000 0.936 125 K CA -0.673 55.748 56.287 0.223 0.000 0.801 125 K CB 1.044 33.597 32.500 0.087 0.000 1.139 125 K HN 0.899 nan 8.250 nan 0.000 0.424 126 L N 4.235 125.553 121.223 0.158 0.000 2.601 126 L HA -0.064 4.276 4.340 0.000 0.000 0.277 126 L C 1.726 178.476 176.870 -0.201 0.000 1.219 126 L CA 0.506 55.334 54.840 -0.020 0.000 0.915 126 L CB 0.464 42.469 42.059 -0.091 0.000 1.160 126 L HN 1.114 nan 8.230 nan 0.000 0.494 127 G N 1.870 110.498 108.800 -0.286 0.000 2.503 127 G HA2 -0.340 3.620 3.960 0.000 0.000 0.221 127 G HA3 -0.340 3.620 3.960 0.000 0.000 0.221 127 G C 1.536 175.789 174.900 -1.078 0.000 1.131 127 G CA 1.015 45.899 45.100 -0.360 0.000 0.756 127 G HN 0.777 nan 8.290 nan 0.000 0.572 128 S N -0.125 114.638 115.700 -1.561 0.000 2.528 128 S HA -0.005 4.465 4.470 0.000 0.000 0.244 128 S C 1.666 175.977 174.600 -0.482 0.000 0.982 128 S CA 1.396 58.819 58.200 -1.295 0.000 0.953 128 S CB -0.070 62.629 63.200 -0.835 0.000 0.754 128 S HN 0.535 nan 8.310 nan 0.000 0.529 129 K N 1.393 121.594 120.400 -0.332 0.000 2.402 129 K HA 0.122 4.442 4.320 0.000 0.000 0.204 129 K C 0.197 176.770 176.600 -0.045 0.000 1.056 129 K CA 0.218 56.427 56.287 -0.130 0.000 1.069 129 K CB 0.891 33.334 32.500 -0.095 0.000 0.888 129 K HN 0.559 nan 8.250 nan 0.000 0.546 130 T N -1.029 113.515 114.554 -0.016 0.000 2.913 130 T HA 0.637 4.987 4.350 0.000 0.000 0.287 130 T C 0.409 175.230 174.700 0.202 0.000 1.008 130 T CA -0.689 61.485 62.100 0.123 0.000 1.067 130 T CB 1.940 70.967 68.868 0.265 0.000 0.996 130 T HN 0.137 nan 8.240 nan 0.000 0.513 131 G N 1.563 110.441 108.800 0.130 0.000 2.703 131 G HA2 0.534 4.494 3.960 0.000 0.000 0.294 131 G HA3 0.534 4.494 3.960 0.000 0.000 0.294 131 G C -2.561 172.316 174.900 -0.038 0.000 1.451 131 G CA -1.417 43.759 45.100 0.126 0.000 0.869 131 G HN 0.391 nan 8.290 nan 0.000 0.516 132 P HA -0.177 nan 4.420 nan 0.000 0.219 132 P C 1.943 179.185 177.300 -0.096 0.000 1.158 132 P CA 2.276 65.334 63.100 -0.070 0.000 0.895 132 P CB 0.297 32.029 31.700 0.054 0.000 0.792 133 G N -1.694 107.074 108.800 -0.054 0.000 2.848 133 G HA2 -0.090 3.870 3.960 0.000 0.000 0.208 133 G HA3 -0.090 3.870 3.960 0.000 0.000 0.208 133 G C 0.449 175.297 174.900 -0.087 0.000 1.152 133 G CA -0.003 45.061 45.100 -0.060 0.000 0.789 133 G HN 0.352 nan 8.290 nan 0.000 0.531 134 Q N -0.164 119.572 119.800 -0.107 0.000 2.354 134 Q HA 0.282 4.622 4.340 0.000 0.000 0.244 134 Q C 0.620 176.526 176.000 -0.158 0.000 0.969 134 Q CA -0.112 55.622 55.803 -0.116 0.000 0.885 134 Q CB 1.227 29.908 28.738 -0.096 0.000 1.241 134 Q HN 0.132 nan 8.270 nan 0.000 0.461 135 K N 0.766 121.072 120.400 -0.157 0.000 2.305 135 K HA -0.006 4.314 4.320 0.000 0.000 0.199 135 K C 1.759 178.220 176.600 -0.233 0.000 1.047 135 K CA 0.752 56.915 56.287 -0.207 0.000 0.976 135 K CB 0.108 32.498 32.500 -0.184 0.000 0.765 135 K HN 0.646 nan 8.250 nan 0.000 0.474 136 A N 2.133 124.846 122.820 -0.177 0.000 1.972 136 A HA -0.133 4.187 4.320 0.000 0.000 0.219 136 A C 2.112 179.591 177.584 -0.175 0.000 1.169 136 A CA 1.229 53.166 52.037 -0.167 0.000 0.635 136 A CB -0.692 18.260 19.000 -0.079 0.000 0.810 136 A HN 0.450 nan 8.150 nan 0.000 0.446 137 I N -2.831 117.660 120.570 -0.132 0.000 3.059 137 I HA 0.182 4.352 4.170 0.000 0.000 0.270 137 I C 0.125 176.232 176.117 -0.018 0.000 1.238 137 I CA -0.019 61.279 61.300 -0.004 0.000 1.478 137 I CB -0.284 37.605 38.000 -0.184 0.000 1.097 137 I HN 0.004 nan 8.210 nan 0.000 0.455 138 L N 2.215 123.303 121.223 -0.226 0.000 2.410 138 L HA 0.302 4.642 4.340 0.000 0.000 0.273 138 L C -0.921 175.799 176.870 -0.250 0.000 1.144 138 L CA 0.295 55.052 54.840 -0.139 0.000 0.863 138 L CB 0.162 42.038 42.059 -0.305 0.000 1.140 138 L HN 0.064 nan 8.230 nan 0.000 0.463 139 F N 3.389 123.524 119.950 0.309 0.000 2.563 139 F HA 0.479 5.006 4.527 0.000 0.000 0.316 139 F C -0.321 175.702 175.800 0.372 0.000 1.076 139 F CA -0.759 57.453 58.000 0.355 0.000 0.921 139 F CB 2.053 41.283 39.000 0.383 0.000 1.209 139 F HN 0.178 nan 8.300 nan 0.000 0.462 140 L N 6.284 127.817 121.223 0.516 0.000 2.316 140 L HA 0.587 4.928 4.340 0.000 0.000 0.280 140 L C -2.504 174.549 176.870 0.306 0.000 1.006 140 L CA -2.406 52.602 54.840 0.281 0.000 0.836 140 L CB 1.132 43.284 42.059 0.154 0.000 1.221 140 L HN 0.194 nan 8.230 nan 0.000 0.418 141 P HA 0.228 nan 4.420 nan 0.000 0.276 141 P C -1.178 176.215 177.300 0.154 0.000 1.230 141 P CA -0.174 63.058 63.100 0.219 0.000 0.776 141 P CB 0.998 32.819 31.700 0.203 0.000 0.888 142 M N 1.599 121.293 119.600 0.156 0.000 2.457 142 M HA 0.244 4.724 4.480 0.000 0.000 0.300 142 M C 0.641 176.982 176.300 0.069 0.000 1.141 142 M CA -0.687 54.677 55.300 0.106 0.000 0.901 142 M CB 2.431 35.116 32.600 0.142 0.000 1.687 142 M HN 0.318 nan 8.290 nan 0.000 0.449 143 S N 1.775 117.501 115.700 0.044 0.000 2.572 143 S HA 0.720 5.190 4.470 0.000 0.000 0.267 143 S C -0.153 174.445 174.600 -0.004 0.000 1.361 143 S CA -0.076 58.139 58.200 0.025 0.000 1.009 143 S CB 0.762 63.974 63.200 0.021 0.000 0.888 143 S HN 0.933 nan 8.310 nan 0.000 0.553 144 A N 0.000 122.809 122.820 -0.019 0.000 2.254 144 A HA 0.000 4.320 4.320 0.000 0.000 0.244 144 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 144 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486