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 1rsi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 Q N 0.412 120.227 119.800 0.024 0.000 2.198 2 Q HA 0.184 4.524 4.340 -0.000 0.000 0.209 2 Q C -0.686 175.337 176.000 0.038 0.000 0.848 2 Q CA -0.276 55.543 55.803 0.027 0.000 0.974 2 Q CB 0.843 29.594 28.738 0.023 0.000 1.115 2 Q HN 0.539 nan 8.270 nan 0.000 0.494 3 D N 2.064 122.487 120.400 0.039 0.000 2.399 3 D HA 0.124 4.764 4.640 -0.000 0.000 0.241 3 D C 0.212 176.549 176.300 0.062 0.000 1.133 3 D CA 0.724 54.754 54.000 0.049 0.000 0.890 3 D CB 1.072 41.896 40.800 0.039 0.000 1.201 3 D HN 0.112 nan 8.370 nan 0.000 0.432 4 T N -1.550 113.057 114.554 0.087 0.000 2.894 4 T HA 0.683 5.033 4.350 -0.000 0.000 0.309 4 T C -0.569 174.207 174.700 0.127 0.000 1.208 4 T CA -0.881 61.288 62.100 0.115 0.000 1.016 4 T CB 0.703 69.663 68.868 0.153 0.000 1.192 4 T HN 0.227 nan 8.240 nan 0.000 0.491 5 I N 2.955 123.583 120.570 0.097 0.000 2.465 5 I HA 0.669 4.839 4.170 -0.000 0.000 0.291 5 I C -0.976 175.180 176.117 0.065 0.000 1.014 5 I CA -1.131 60.169 61.300 0.000 0.000 1.093 5 I CB 1.505 39.510 38.000 0.008 0.000 1.267 5 I HN 0.786 nan 8.210 nan 0.000 0.431 6 F N 5.451 125.391 119.950 -0.016 0.000 2.603 6 F HA 0.854 5.381 4.527 -0.000 0.000 0.317 6 F C -1.704 174.057 175.800 -0.064 0.000 1.066 6 F CA -1.367 56.617 58.000 -0.026 0.000 0.941 6 F CB 1.157 40.142 39.000 -0.025 0.000 1.291 6 F HN 0.075 nan 8.300 nan 0.000 0.472 7 L N 3.089 124.457 121.223 0.241 0.000 2.406 7 L HA 0.466 4.806 4.340 -0.000 0.000 0.270 7 L C -0.719 176.275 176.870 0.207 0.000 0.982 7 L CA -0.418 54.518 54.840 0.160 0.000 0.843 7 L CB 1.996 44.153 42.059 0.162 0.000 1.225 7 L HN 0.608 nan 8.230 nan 0.000 0.412 8 K N 1.859 122.376 120.400 0.195 0.000 2.164 8 K HA 0.609 4.929 4.320 -0.000 0.000 0.258 8 K C 0.767 177.414 176.600 0.078 0.000 0.951 8 K CA -0.469 55.890 56.287 0.121 0.000 0.844 8 K CB 1.809 34.361 32.500 0.087 0.000 1.099 8 K HN 0.716 nan 8.250 nan 0.000 0.435 9 G N 2.752 111.588 108.800 0.059 0.000 2.379 9 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.297 9 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.297 9 G C 0.137 175.050 174.900 0.021 0.000 1.004 9 G CA 0.330 45.453 45.100 0.038 0.000 0.921 9 G HN 0.515 nan 8.290 nan 0.000 0.511 10 M N -0.636 118.995 119.600 0.051 0.000 2.245 10 M HA 0.307 4.787 4.480 -0.000 0.000 0.344 10 M C 1.034 177.185 176.300 -0.249 0.000 1.170 10 M CA 0.725 55.998 55.300 -0.044 0.000 1.135 10 M CB 0.573 33.256 32.600 0.138 0.000 1.574 10 M HN 0.258 nan 8.290 nan 0.000 0.452 11 R N 2.575 122.763 120.500 -0.521 0.000 2.561 11 R HA 0.672 5.011 4.340 -0.000 0.000 0.297 11 R C -1.689 174.227 176.300 -0.639 0.000 0.969 11 R CA -0.466 55.396 56.100 -0.395 0.000 0.879 11 R CB 1.669 31.891 30.300 -0.129 0.000 1.178 11 R HN 0.464 nan 8.270 nan 0.000 0.445 12 F N 1.081 121.127 119.950 0.159 0.000 2.588 12 F HA 0.315 4.841 4.527 -0.000 0.000 0.310 12 F C -0.693 175.227 175.800 0.199 0.000 1.082 12 F CA -1.023 57.071 58.000 0.158 0.000 0.929 12 F CB 1.354 40.406 39.000 0.087 0.000 1.254 12 F HN 0.362 nan 8.300 nan 0.000 0.455 13 Y N 1.497 121.944 120.300 0.245 0.000 2.404 13 Y HA 0.670 5.220 4.550 -0.000 0.000 0.344 13 Y C 0.105 176.011 175.900 0.010 0.000 0.970 13 Y CA -0.350 57.811 58.100 0.102 0.000 1.180 13 Y CB 0.764 39.234 38.460 0.017 0.000 1.138 13 Y HN 0.694 nan 8.280 nan 0.000 0.510 14 G N 3.200 111.850 108.800 -0.250 0.000 2.818 14 G HA2 0.296 4.255 3.960 -0.000 0.000 0.286 14 G HA3 0.296 4.255 3.960 -0.000 0.000 0.286 14 G C -1.572 172.894 174.900 -0.724 0.000 1.364 14 G CA -0.703 44.155 45.100 -0.403 0.000 0.938 14 G HN 0.558 nan 8.290 nan 0.000 0.490 15 Y N 0.336 120.407 120.300 -0.381 0.000 2.720 15 Y HA 0.294 4.844 4.550 -0.000 0.000 0.277 15 Y C 0.950 176.739 175.900 -0.185 0.000 1.144 15 Y CA -0.757 57.224 58.100 -0.199 0.000 1.221 15 Y CB -0.153 38.239 38.460 -0.114 0.000 1.163 15 Y HN 0.309 nan 8.280 nan 0.000 0.537 16 H N 0.453 119.653 119.070 0.215 0.000 2.679 16 H HA 0.636 5.191 4.556 -0.000 0.000 0.369 16 H C 0.737 176.231 175.328 0.278 0.000 1.178 16 H CA 0.415 56.567 56.048 0.174 0.000 1.419 16 H CB 1.237 30.959 29.762 -0.067 0.000 1.458 16 H HN 0.423 nan 8.280 nan 0.000 0.605 17 G N -1.377 107.598 108.800 0.292 0.000 2.312 17 G HA2 0.229 4.189 3.960 -0.000 0.000 0.347 17 G HA3 0.229 4.189 3.960 -0.000 0.000 0.347 17 G C 0.041 175.013 174.900 0.120 0.000 1.564 17 G CA -0.181 45.033 45.100 0.191 0.000 0.981 17 G HN 0.670 nan 8.290 nan 0.000 0.678 18 A N -0.123 122.747 122.820 0.082 0.000 2.208 18 A HA 0.547 4.867 4.320 -0.000 0.000 0.209 18 A C 0.962 178.571 177.584 0.043 0.000 1.161 18 A CA 1.281 53.349 52.037 0.053 0.000 0.782 18 A CB -0.075 18.946 19.000 0.036 0.000 0.816 18 A HN 1.779 nan 8.150 nan 0.000 0.477 19 L N -0.708 120.543 121.223 0.047 0.000 2.295 19 L HA 0.502 4.842 4.340 -0.000 0.000 0.285 19 L C 1.119 178.016 176.870 0.046 0.000 1.035 19 L CA 0.188 55.050 54.840 0.038 0.000 0.806 19 L CB 1.115 43.192 42.059 0.030 0.000 1.214 19 L HN 0.117 nan 8.230 nan 0.000 0.426 20 S N 3.315 119.037 115.700 0.037 0.000 2.368 20 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 20 S C 1.864 176.492 174.600 0.047 0.000 1.044 20 S CA 1.905 60.128 58.200 0.038 0.000 1.062 20 S CB -0.526 62.690 63.200 0.027 0.000 0.931 20 S HN 0.900 nan 8.310 nan 0.000 0.440 21 A N 1.143 123.989 122.820 0.043 0.000 1.917 21 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 21 A C 2.023 179.649 177.584 0.070 0.000 1.182 21 A CA 1.823 53.890 52.037 0.050 0.000 0.633 21 A CB -0.692 18.331 19.000 0.039 0.000 0.819 21 A HN 0.579 nan 8.150 nan 0.000 0.448 22 E N -0.157 120.082 120.200 0.065 0.000 2.049 22 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 22 E C 1.727 178.406 176.600 0.131 0.000 1.007 22 E CA 1.424 57.868 56.400 0.074 0.000 0.809 22 E CB -0.197 29.544 29.700 0.068 0.000 0.749 22 E HN 0.639 nan 8.360 nan 0.000 0.450 23 N N 0.545 119.326 118.700 0.135 0.000 2.309 23 N HA -0.174 4.566 4.740 -0.000 0.000 0.182 23 N C 1.672 177.299 175.510 0.195 0.000 1.018 23 N CA 0.799 53.956 53.050 0.177 0.000 0.876 23 N CB -0.190 38.358 38.487 0.103 0.000 0.972 23 N HN 0.338 nan 8.380 nan 0.000 0.434 24 E N 0.974 121.254 120.200 0.133 0.000 2.016 24 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 24 E C 1.969 178.688 176.600 0.198 0.000 0.985 24 E CA 0.625 57.079 56.400 0.091 0.000 0.802 24 E CB 0.029 29.766 29.700 0.063 0.000 0.762 24 E HN 0.185 nan 8.360 nan 0.000 0.448 25 I N 0.162 120.871 120.570 0.230 0.000 2.193 25 I HA 0.013 4.182 4.170 -0.000 0.000 0.240 25 I C 1.368 177.745 176.117 0.432 0.000 1.084 25 I CA 0.950 62.418 61.300 0.280 0.000 1.365 25 I CB -0.259 37.840 38.000 0.165 0.000 1.064 25 I HN 0.445 nan 8.210 nan 0.000 0.410 26 G N 0.860 109.802 108.800 0.238 0.000 2.685 26 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.387 26 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.387 26 G C -0.789 173.831 174.900 -0.467 0.000 1.324 26 G CA -0.034 44.920 45.100 -0.243 0.000 0.878 26 G HN 0.592 nan 8.290 nan 0.000 0.527 27 Q N -2.018 117.149 119.800 -1.056 0.000 2.907 27 Q HA 0.599 4.939 4.340 -0.000 0.000 0.310 27 Q C -1.387 174.046 176.000 -0.945 0.000 0.861 27 Q CA -1.197 54.068 55.803 -0.897 0.000 0.769 27 Q CB 0.860 29.281 28.738 -0.528 0.000 1.465 27 Q HN 0.893 nan 8.270 nan 0.000 0.449 28 I N 1.745 122.036 120.570 -0.465 0.000 2.342 28 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 28 I C -0.787 175.203 176.117 -0.213 0.000 1.010 28 I CA -0.271 60.931 61.300 -0.162 0.000 1.308 28 I CB 0.114 38.123 38.000 0.016 0.000 1.400 28 I HN 0.505 nan 8.210 nan 0.000 0.488 29 F N 5.666 125.622 119.950 0.011 0.000 2.427 29 F HA 0.382 4.908 4.527 -0.000 0.000 0.346 29 F C 0.634 176.498 175.800 0.107 0.000 1.120 29 F CA -0.680 57.361 58.000 0.068 0.000 1.033 29 F CB 1.284 40.357 39.000 0.121 0.000 1.126 29 F HN 0.313 nan 8.300 nan 0.000 0.462 30 K N 3.321 123.850 120.400 0.215 0.000 2.172 30 K HA 0.721 5.041 4.320 -0.000 0.000 0.276 30 K C -1.489 175.220 176.600 0.182 0.000 1.013 30 K CA -0.424 55.950 56.287 0.146 0.000 0.913 30 K CB 1.211 33.757 32.500 0.076 0.000 1.055 30 K HN 0.519 nan 8.250 nan 0.000 0.461 31 V N 3.533 123.556 119.914 0.182 0.000 2.638 31 V HA 0.283 4.403 4.120 -0.000 0.000 0.306 31 V C -1.094 175.087 176.094 0.145 0.000 1.052 31 V CA -1.017 61.396 62.300 0.189 0.000 0.885 31 V CB 1.942 33.941 31.823 0.293 0.000 0.999 31 V HN 0.801 nan 8.190 nan 0.000 0.424 32 D N 3.107 123.572 120.400 0.108 0.000 2.425 32 D HA 0.539 5.179 4.640 -0.000 0.000 0.240 32 D C -0.944 175.411 176.300 0.092 0.000 1.080 32 D CA -0.119 53.936 54.000 0.092 0.000 0.836 32 D CB 2.561 43.394 40.800 0.054 0.000 1.125 32 D HN 0.261 nan 8.370 nan 0.000 0.525 33 V N 2.497 122.480 119.914 0.116 0.000 2.444 33 V HA 0.389 4.509 4.120 -0.000 0.000 0.294 33 V C -0.090 176.079 176.094 0.125 0.000 1.022 33 V CA -0.328 62.035 62.300 0.104 0.000 0.850 33 V CB 2.021 33.906 31.823 0.104 0.000 0.992 33 V HN 0.483 nan 8.190 nan 0.000 0.426 34 T N 6.829 121.444 114.554 0.102 0.000 2.809 34 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 34 T C -0.509 174.243 174.700 0.086 0.000 0.992 34 T CA -0.353 61.820 62.100 0.121 0.000 0.957 34 T CB 0.977 69.901 68.868 0.093 0.000 0.942 34 T HN 0.337 nan 8.240 nan 0.000 0.439 35 L N 2.842 124.117 121.223 0.087 0.000 2.307 35 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 35 L C 0.436 177.340 176.870 0.057 0.000 1.023 35 L CA -0.997 53.877 54.840 0.057 0.000 0.810 35 L CB 1.554 43.631 42.059 0.030 0.000 1.231 35 L HN 0.410 nan 8.230 nan 0.000 0.423 36 K N 3.356 123.785 120.400 0.048 0.000 2.310 36 K HA 0.519 4.839 4.320 -0.000 0.000 0.290 36 K C -1.368 175.256 176.600 0.040 0.000 1.077 36 K CA -0.233 56.081 56.287 0.045 0.000 0.922 36 K CB 0.706 33.228 32.500 0.038 0.000 1.057 36 K HN 0.423 nan 8.250 nan 0.000 0.479 37 V N 3.355 123.292 119.914 0.038 0.000 2.851 37 V HA 0.082 4.201 4.120 -0.000 0.000 0.307 37 V C -0.702 175.410 176.094 0.031 0.000 1.129 37 V CA -1.163 61.156 62.300 0.033 0.000 0.932 37 V CB 1.912 33.750 31.823 0.025 0.000 1.024 37 V HN 0.760 nan 8.190 nan 0.000 0.426 38 D N 3.333 123.749 120.400 0.028 0.000 2.339 38 D HA 0.272 4.911 4.640 -0.000 0.000 0.256 38 D C 0.382 176.694 176.300 0.021 0.000 1.214 38 D CA 0.166 54.180 54.000 0.024 0.000 0.877 38 D CB 1.323 42.136 40.800 0.022 0.000 1.111 38 D HN 0.502 nan 8.370 nan 0.000 0.478 39 L N 2.807 124.043 121.223 0.021 0.000 2.769 39 L HA 0.035 4.375 4.340 -0.000 0.000 0.240 39 L C 2.130 179.008 176.870 0.013 0.000 1.163 39 L CA -0.189 54.660 54.840 0.016 0.000 0.962 39 L CB 0.114 42.184 42.059 0.018 0.000 1.258 39 L HN 0.270 nan 8.230 nan 0.000 0.513 40 S N -1.026 114.682 115.700 0.014 0.000 2.406 40 S HA -0.141 4.328 4.470 -0.000 0.000 0.228 40 S C 1.697 176.303 174.600 0.009 0.000 1.020 40 S CA 0.691 58.898 58.200 0.012 0.000 0.965 40 S CB -0.038 63.169 63.200 0.012 0.000 0.798 40 S HN 0.464 nan 8.310 nan 0.000 0.488 41 E N 1.522 121.727 120.200 0.009 0.000 2.072 41 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 41 E C 2.241 178.844 176.600 0.004 0.000 0.985 41 E CA 0.906 57.310 56.400 0.007 0.000 0.801 41 E CB -0.296 29.410 29.700 0.009 0.000 0.750 41 E HN 0.663 nan 8.360 nan 0.000 0.452 42 A N 0.534 123.356 122.820 0.003 0.000 1.969 42 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 42 A C 2.308 179.890 177.584 -0.003 0.000 1.169 42 A CA 1.513 53.548 52.037 -0.003 0.000 0.635 42 A CB -0.747 18.249 19.000 -0.007 0.000 0.810 42 A HN 0.387 nan 8.150 nan 0.000 0.445 43 G N -0.401 108.400 108.800 0.001 0.000 2.421 43 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 43 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 43 G C 1.710 176.611 174.900 0.002 0.000 1.143 43 G CA 0.943 46.044 45.100 0.002 0.000 0.784 43 G HN 0.604 nan 8.290 nan 0.000 0.541 44 R N 0.449 120.950 120.500 0.002 0.000 2.057 44 R HA -0.040 4.300 4.340 -0.000 0.000 0.224 44 R C 2.674 178.974 176.300 0.000 0.000 1.136 44 R CA 2.038 58.140 56.100 0.002 0.000 0.968 44 R CB -0.825 29.477 30.300 0.003 0.000 0.863 44 R HN 0.354 nan 8.270 nan 0.000 0.433 45 T N -2.155 112.399 114.554 -0.001 0.000 2.896 45 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 45 T C 0.868 175.565 174.700 -0.006 0.000 1.050 45 T CA 1.243 63.342 62.100 -0.002 0.000 1.140 45 T CB -0.236 68.632 68.868 -0.001 0.000 0.877 45 T HN 0.492 nan 8.240 nan 0.000 0.457 46 D N 0.277 120.672 120.400 -0.009 0.000 3.006 46 D HA -0.162 4.478 4.640 -0.000 0.000 0.205 46 D C -0.391 175.897 176.300 -0.019 0.000 1.075 46 D CA 0.650 54.642 54.000 -0.014 0.000 1.000 46 D CB -1.963 38.830 40.800 -0.012 0.000 1.097 46 D HN 0.500 nan 8.370 nan 0.000 0.426 47 N N 0.308 118.999 118.700 -0.015 0.000 2.422 47 N HA 0.167 4.907 4.740 -0.000 0.000 0.264 47 N C 1.392 176.889 175.510 -0.022 0.000 1.063 47 N CA 0.390 53.430 53.050 -0.015 0.000 0.959 47 N CB 1.543 40.026 38.487 -0.007 0.000 1.087 47 N HN 0.133 nan 8.380 nan 0.000 0.483 48 V N 5.135 125.029 119.914 -0.033 0.000 2.982 48 V HA -0.139 3.981 4.120 -0.000 0.000 0.265 48 V C 1.638 177.722 176.094 -0.015 0.000 1.122 48 V CA 1.292 63.562 62.300 -0.049 0.000 1.143 48 V CB -0.527 31.253 31.823 -0.073 0.000 0.726 48 V HN 0.656 nan 8.190 nan 0.000 0.507 49 I N 0.252 120.823 120.570 0.001 0.000 3.428 49 I HA 0.079 4.249 4.170 -0.000 0.000 0.286 49 I C 1.328 177.456 176.117 0.019 0.000 1.287 49 I CA 0.991 62.301 61.300 0.018 0.000 1.396 49 I CB -0.221 37.789 38.000 0.017 0.000 1.062 49 I HN 0.304 nan 8.210 nan 0.000 0.471 50 D N -0.368 120.037 120.400 0.009 0.000 2.368 50 D HA 0.133 4.773 4.640 -0.000 0.000 0.218 50 D C 0.695 177.002 176.300 0.011 0.000 1.112 50 D CA 0.307 54.314 54.000 0.011 0.000 0.834 50 D CB 0.523 41.326 40.800 0.006 0.000 0.953 50 D HN 0.215 nan 8.370 nan 0.000 0.505 51 T N -1.087 113.471 114.554 0.007 0.000 2.696 51 T HA 0.422 4.772 4.350 -0.000 0.000 0.291 51 T C -1.317 173.384 174.700 0.001 0.000 1.095 51 T CA -0.507 61.592 62.100 -0.002 0.000 1.026 51 T CB 1.571 70.423 68.868 -0.026 0.000 1.390 51 T HN -0.320 nan 8.240 nan 0.000 0.513 52 V N 2.250 122.147 119.914 -0.029 0.000 2.394 52 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 52 V C 0.030 176.070 176.094 -0.089 0.000 1.031 52 V CA -0.696 61.558 62.300 -0.076 0.000 0.881 52 V CB 0.755 32.471 31.823 -0.179 0.000 0.982 52 V HN 0.939 nan 8.190 nan 0.000 0.451 53 H N 4.419 123.373 119.070 -0.193 0.000 3.086 53 H HA 0.136 4.692 4.556 -0.000 0.000 0.265 53 H C 0.814 176.032 175.328 -0.183 0.000 1.092 53 H CA -0.370 55.536 56.048 -0.236 0.000 1.487 53 H CB 0.416 30.111 29.762 -0.112 0.000 1.514 53 H HN 0.734 nan 8.280 nan 0.000 0.497 54 Y N 2.512 122.822 120.300 0.016 0.000 2.293 54 Y HA 0.044 4.593 4.550 -0.000 0.000 0.291 54 Y C 2.237 178.246 175.900 0.180 0.000 1.137 54 Y CA 0.434 58.554 58.100 0.033 0.000 1.202 54 Y CB -0.754 37.670 38.460 -0.061 0.000 0.990 54 Y HN 0.625 nan 8.280 nan 0.000 0.537 55 G N 0.643 109.699 108.800 0.428 0.000 2.440 55 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 55 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 55 G C 1.502 176.657 174.900 0.426 0.000 1.154 55 G CA 1.157 46.521 45.100 0.439 0.000 0.767 55 G HN 0.526 nan 8.290 nan 0.000 0.552 56 E N -0.290 120.126 120.200 0.359 0.000 2.110 56 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 56 E C 2.752 179.469 176.600 0.194 0.000 0.988 56 E CA 0.831 57.304 56.400 0.122 0.000 0.804 56 E CB -0.025 29.643 29.700 -0.053 0.000 0.745 56 E HN 0.339 nan 8.360 nan 0.000 0.458 57 V N 0.834 120.862 119.914 0.190 0.000 2.427 57 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 57 V C 1.968 178.179 176.094 0.195 0.000 1.051 57 V CA 1.593 63.978 62.300 0.143 0.000 1.048 57 V CB -0.510 31.362 31.823 0.082 0.000 0.666 57 V HN 0.273 nan 8.190 nan 0.000 0.456 58 F N 1.319 121.356 119.950 0.145 0.000 2.171 58 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 58 F C 2.416 178.310 175.800 0.156 0.000 1.090 58 F CA 1.627 59.731 58.000 0.173 0.000 1.293 58 F CB -0.072 39.038 39.000 0.183 0.000 1.013 58 F HN 0.110 nan 8.300 nan 0.000 0.486 59 E N 0.539 120.863 120.200 0.207 0.000 2.072 59 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 59 E C 2.143 178.709 176.600 -0.056 0.000 0.985 59 E CA 1.186 57.630 56.400 0.074 0.000 0.801 59 E CB -0.506 29.279 29.700 0.141 0.000 0.750 59 E HN 0.483 nan 8.360 nan 0.000 0.452 60 E N 0.666 120.862 120.200 -0.006 0.000 2.058 60 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 60 E C 2.400 178.914 176.600 -0.143 0.000 0.997 60 E CA 0.656 57.033 56.400 -0.038 0.000 0.801 60 E CB -0.525 29.201 29.700 0.043 0.000 0.746 60 E HN 0.087 nan 8.360 nan 0.000 0.450 61 V N 1.732 121.543 119.914 -0.172 0.000 2.261 61 V HA -0.289 3.830 4.120 -0.000 0.000 0.246 61 V C 2.583 178.312 176.094 -0.609 0.000 1.047 61 V CA 2.203 64.326 62.300 -0.295 0.000 1.015 61 V CB -0.545 31.177 31.823 -0.169 0.000 0.642 61 V HN 0.267 nan 8.190 nan 0.000 0.446 62 K N 1.157 121.131 120.400 -0.711 0.000 2.020 62 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 62 K C 2.355 178.645 176.600 -0.517 0.000 1.050 62 K CA 2.313 58.095 56.287 -0.842 0.000 0.929 62 K CB -0.511 31.697 32.500 -0.488 0.000 0.714 62 K HN 0.566 nan 8.250 nan 0.000 0.443 63 S N 0.080 115.599 115.700 -0.301 0.000 2.419 63 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 63 S C 1.954 176.433 174.600 -0.201 0.000 1.019 63 S CA 1.411 59.501 58.200 -0.183 0.000 0.982 63 S CB -0.479 62.653 63.200 -0.113 0.000 0.789 63 S HN 0.429 nan 8.310 nan 0.000 0.490 64 I N 0.287 120.690 120.570 -0.278 0.000 2.494 64 I HA 0.009 4.179 4.170 -0.000 0.000 0.250 64 I C 2.478 178.400 176.117 -0.325 0.000 1.112 64 I CA 0.657 61.796 61.300 -0.268 0.000 1.438 64 I CB -0.226 37.607 38.000 -0.278 0.000 1.111 64 I HN 0.256 nan 8.210 nan 0.000 0.431 65 M N 0.130 119.429 119.600 -0.502 0.000 2.229 65 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 65 M C 1.404 177.575 176.300 -0.214 0.000 1.063 65 M CA 1.632 56.622 55.300 -0.517 0.000 1.114 65 M CB -0.952 31.029 32.600 -1.032 0.000 1.387 65 M HN 0.214 nan 8.290 nan 0.000 0.420 66 E N -0.372 119.690 120.200 -0.230 0.000 2.451 66 E HA 0.257 4.607 4.350 -0.000 0.000 0.194 66 E C 0.956 177.561 176.600 0.007 0.000 1.027 66 E CA -0.381 55.996 56.400 -0.038 0.000 0.914 66 E CB 0.412 30.117 29.700 0.008 0.000 1.054 66 E HN 0.388 nan 8.360 nan 0.000 0.461 67 G N 1.039 109.836 108.800 -0.005 0.000 2.736 67 G HA2 0.112 4.072 3.960 -0.000 0.000 0.229 67 G HA3 0.112 4.072 3.960 -0.000 0.000 0.229 67 G C -0.448 174.495 174.900 0.072 0.000 1.380 67 G CA -0.660 44.451 45.100 0.018 0.000 1.040 67 G HN 0.056 nan 8.290 nan 0.000 0.568 68 K N 0.150 120.582 120.400 0.054 0.000 2.548 68 K HA 0.150 4.470 4.320 -0.000 0.000 0.277 68 K C 0.248 176.933 176.600 0.142 0.000 1.001 68 K CA 0.246 56.574 56.287 0.069 0.000 1.102 68 K CB -0.017 32.512 32.500 0.048 0.000 0.848 68 K HN 0.453 nan 8.250 nan 0.000 0.487 69 A N 4.646 127.535 122.820 0.114 0.000 2.409 69 A HA 0.333 4.653 4.320 -0.000 0.000 0.267 69 A C 0.214 177.942 177.584 0.240 0.000 1.127 69 A CA -0.430 51.710 52.037 0.172 0.000 0.795 69 A CB 0.281 19.314 19.000 0.054 0.000 1.061 69 A HN 0.668 nan 8.150 nan 0.000 0.502 70 V N 1.206 121.348 119.914 0.380 0.000 3.369 70 V HA 0.524 4.644 4.120 -0.000 0.000 0.301 70 V C 0.801 177.003 176.094 0.180 0.000 1.184 70 V CA -0.661 61.769 62.300 0.216 0.000 1.013 70 V CB 0.937 32.908 31.823 0.247 0.000 1.230 70 V HN 0.781 nan 8.190 nan 0.000 0.464 71 N N -0.369 118.396 118.700 0.109 0.000 2.324 71 N HA 0.280 5.020 4.740 -0.000 0.000 0.192 71 N C 0.469 176.037 175.510 0.097 0.000 1.046 71 N CA 0.715 53.816 53.050 0.085 0.000 0.898 71 N CB -0.229 38.273 38.487 0.025 0.000 1.079 71 N HN 0.559 nan 8.380 nan 0.000 0.456 72 L N 1.708 122.974 121.223 0.072 0.000 2.379 72 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 72 L C 1.579 178.482 176.870 0.054 0.000 1.084 72 L CA -0.341 54.540 54.840 0.069 0.000 0.802 72 L CB 1.270 43.358 42.059 0.049 0.000 1.175 72 L HN 0.049 nan 8.230 nan 0.000 0.448 73 L N 0.570 121.825 121.223 0.054 0.000 2.313 73 L HA -0.089 4.250 4.340 -0.000 0.000 0.214 73 L C 1.909 178.778 176.870 -0.002 0.000 1.119 73 L CA 0.720 55.574 54.840 0.023 0.000 0.809 73 L CB -0.195 41.912 42.059 0.081 0.000 0.933 73 L HN 0.709 nan 8.230 nan 0.000 0.449 74 E N -0.730 119.486 120.200 0.027 0.000 2.106 74 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 74 E C 2.006 178.633 176.600 0.045 0.000 0.984 74 E CA 0.870 57.287 56.400 0.028 0.000 0.806 74 E CB -0.091 29.630 29.700 0.034 0.000 0.750 74 E HN 0.372 nan 8.360 nan 0.000 0.458 75 H N -0.272 118.760 119.070 -0.063 0.000 2.436 75 H HA 0.100 4.656 4.556 -0.000 0.000 0.294 75 H C 1.602 176.858 175.328 -0.120 0.000 1.048 75 H CA 1.042 57.043 56.048 -0.078 0.000 1.353 75 H CB 0.045 29.764 29.762 -0.071 0.000 1.414 75 H HN 0.099 nan 8.280 nan 0.000 0.536 76 L N -0.791 120.301 121.223 -0.219 0.000 2.095 76 L HA 0.018 4.357 4.340 -0.000 0.000 0.204 76 L C 2.659 179.384 176.870 -0.241 0.000 1.080 76 L CA 0.935 55.572 54.840 -0.340 0.000 0.759 76 L CB -0.437 41.373 42.059 -0.416 0.000 0.914 76 L HN 0.329 nan 8.230 nan 0.000 0.439 77 A N -0.423 122.311 122.820 -0.145 0.000 1.968 77 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 77 A C 2.154 179.689 177.584 -0.082 0.000 1.169 77 A CA 1.449 53.432 52.037 -0.091 0.000 0.638 77 A CB -0.263 18.712 19.000 -0.042 0.000 0.812 77 A HN 0.340 nan 8.150 nan 0.000 0.446 78 E N 0.118 120.265 120.200 -0.088 0.000 2.107 78 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 78 E C 2.173 178.710 176.600 -0.105 0.000 0.982 78 E CA 0.973 57.334 56.400 -0.066 0.000 0.809 78 E CB -0.135 29.551 29.700 -0.023 0.000 0.756 78 E HN 0.549 nan 8.360 nan 0.000 0.459 79 R N -0.181 120.202 120.500 -0.196 0.000 2.092 79 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 79 R C 2.322 178.536 176.300 -0.143 0.000 1.119 79 R CA 1.308 57.283 56.100 -0.208 0.000 0.970 79 R CB -0.227 29.872 30.300 -0.336 0.000 0.864 79 R HN 0.294 nan 8.270 nan 0.000 0.440 80 I N 0.323 120.811 120.570 -0.137 0.000 2.233 80 I HA -0.188 3.981 4.170 -0.000 0.000 0.243 80 I C 2.599 178.691 176.117 -0.042 0.000 1.093 80 I CA 1.048 62.291 61.300 -0.095 0.000 1.380 80 I CB -0.405 37.536 38.000 -0.099 0.000 1.067 80 I HN 0.134 nan 8.210 nan 0.000 0.413 81 A N 0.832 123.631 122.820 -0.035 0.000 1.908 81 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 81 A C 2.161 179.746 177.584 0.001 0.000 1.181 81 A CA 2.138 54.171 52.037 -0.006 0.000 0.627 81 A CB -0.941 18.055 19.000 -0.006 0.000 0.818 81 A HN 0.551 nan 8.150 nan 0.000 0.445 82 N N -0.703 117.986 118.700 -0.018 0.000 2.396 82 N HA -0.160 4.580 4.740 -0.000 0.000 0.180 82 N C 1.867 177.370 175.510 -0.011 0.000 1.028 82 N CA 1.250 54.292 53.050 -0.014 0.000 0.893 82 N CB -0.068 38.404 38.487 -0.026 0.000 0.967 82 N HN 0.458 nan 8.380 nan 0.000 0.440 83 R N 0.613 121.104 120.500 -0.015 0.000 2.161 83 R HA 0.205 4.544 4.340 -0.000 0.000 0.213 83 R C 2.011 178.340 176.300 0.048 0.000 1.055 83 R CA 0.626 56.721 56.100 -0.008 0.000 0.996 83 R CB -0.218 30.063 30.300 -0.031 0.000 0.901 83 R HN 0.215 nan 8.270 nan 0.000 0.456 84 I N 0.512 121.135 120.570 0.090 0.000 2.480 84 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 84 I C 1.304 177.557 176.117 0.227 0.000 1.124 84 I CA 0.591 62.019 61.300 0.214 0.000 1.444 84 I CB -0.205 37.879 38.000 0.139 0.000 1.098 84 I HN 0.199 nan 8.210 nan 0.000 0.428 85 N N 0.510 119.276 118.700 0.111 0.000 2.142 85 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 85 N C 2.002 177.543 175.510 0.051 0.000 1.023 85 N CA 1.330 54.431 53.050 0.085 0.000 0.852 85 N CB -0.247 38.268 38.487 0.047 0.000 0.998 85 N HN 0.154 nan 8.380 nan 0.000 0.424 86 S N 1.168 116.877 115.700 0.014 0.000 2.368 86 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 86 S C 1.770 176.316 174.600 -0.091 0.000 1.030 86 S CA 1.050 59.231 58.200 -0.031 0.000 0.999 86 S CB -0.132 63.045 63.200 -0.040 0.000 0.844 86 S HN 0.451 nan 8.310 nan 0.000 0.459 87 Q N -0.932 118.772 119.800 -0.159 0.000 2.398 87 Q HA 0.106 4.445 4.340 -0.000 0.000 0.204 87 Q C -0.753 174.829 176.000 -0.696 0.000 0.932 87 Q CA 0.535 56.070 55.803 -0.447 0.000 0.916 87 Q CB 0.317 28.693 28.738 -0.604 0.000 1.024 87 Q HN 0.550 nan 8.270 nan 0.000 0.504 88 Y N -0.382 119.918 120.300 -0.000 0.000 2.329 88 Y HA 0.226 4.776 4.550 -0.000 0.000 0.328 88 Y C 0.577 176.482 175.900 0.008 0.000 0.992 88 Y CA -0.912 57.191 58.100 0.006 0.000 1.151 88 Y CB 0.776 39.245 38.460 0.016 0.000 1.150 88 Y HN -0.070 nan 8.280 nan 0.000 0.450 89 N N 1.981 120.750 118.700 0.115 0.000 2.409 89 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 89 N C 1.409 176.969 175.510 0.083 0.000 1.032 89 N CA 0.599 53.692 53.050 0.072 0.000 0.898 89 N CB 0.249 38.760 38.487 0.039 0.000 0.971 89 N HN 0.693 nan 8.380 nan 0.000 0.441 90 R N 0.196 120.763 120.500 0.111 0.000 2.189 90 R HA 0.058 4.398 4.340 -0.000 0.000 0.218 90 R C 0.264 176.607 176.300 0.071 0.000 1.074 90 R CA 0.244 56.393 56.100 0.082 0.000 0.991 90 R CB 0.227 30.575 30.300 0.080 0.000 0.883 90 R HN -0.004 nan 8.270 nan 0.000 0.457 91 V N 2.518 122.489 119.914 0.095 0.000 2.352 91 V HA 0.006 4.126 4.120 -0.000 0.000 0.253 91 V C 1.291 177.421 176.094 0.061 0.000 1.083 91 V CA 0.303 62.646 62.300 0.072 0.000 0.993 91 V CB 0.738 32.615 31.823 0.089 0.000 1.111 91 V HN 0.290 nan 8.190 nan 0.000 0.490 92 M N 2.277 121.905 119.600 0.046 0.000 2.374 92 M HA 0.056 4.536 4.480 -0.000 0.000 0.264 92 M C 0.793 177.114 176.300 0.036 0.000 1.067 92 M CA 1.366 56.689 55.300 0.038 0.000 1.103 92 M CB 0.110 32.729 32.600 0.032 0.000 1.402 92 M HN 0.749 nan 8.290 nan 0.000 0.444 93 E N -0.738 119.485 120.200 0.038 0.000 2.388 93 E HA 0.247 4.597 4.350 -0.000 0.000 0.282 93 E C -1.545 175.078 176.600 0.038 0.000 1.026 93 E CA -0.488 55.933 56.400 0.035 0.000 0.820 93 E CB 1.852 31.570 29.700 0.029 0.000 1.226 93 E HN -0.133 nan 8.360 nan 0.000 0.432 94 T N 3.248 117.823 114.554 0.035 0.000 2.841 94 T HA 0.368 4.718 4.350 -0.000 0.000 0.285 94 T C -1.003 173.715 174.700 0.030 0.000 0.991 94 T CA -0.682 61.440 62.100 0.036 0.000 0.966 94 T CB 1.257 70.148 68.868 0.039 0.000 0.962 94 T HN 0.334 nan 8.240 nan 0.000 0.438 95 K N 3.118 123.538 120.400 0.034 0.000 2.274 95 K HA 0.657 4.977 4.320 -0.000 0.000 0.262 95 K C -1.375 175.244 176.600 0.032 0.000 0.961 95 K CA -0.622 55.682 56.287 0.029 0.000 0.833 95 K CB 0.995 33.512 32.500 0.029 0.000 1.102 95 K HN 0.360 nan 8.250 nan 0.000 0.436 96 V N 4.996 124.924 119.914 0.023 0.000 2.444 96 V HA 0.419 4.539 4.120 -0.000 0.000 0.294 96 V C -0.429 175.679 176.094 0.024 0.000 1.022 96 V CA -0.892 61.423 62.300 0.024 0.000 0.850 96 V CB 1.403 33.230 31.823 0.006 0.000 0.992 96 V HN 0.737 nan 8.190 nan 0.000 0.426 97 R N 5.135 125.656 120.500 0.036 0.000 2.343 97 R HA 0.703 5.043 4.340 -0.000 0.000 0.320 97 R C -1.389 174.944 176.300 0.055 0.000 0.956 97 R CA -0.504 55.618 56.100 0.037 0.000 0.836 97 R CB 1.082 31.402 30.300 0.032 0.000 1.151 97 R HN 0.722 nan 8.270 nan 0.000 0.450 98 I N 3.537 124.142 120.570 0.057 0.000 2.406 98 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 98 I C -0.443 175.732 176.117 0.096 0.000 0.999 98 I CA -0.682 60.674 61.300 0.093 0.000 1.124 98 I CB 2.416 40.469 38.000 0.088 0.000 1.289 98 I HN 0.552 nan 8.210 nan 0.000 0.441 99 T N 5.483 120.103 114.554 0.111 0.000 2.807 99 T HA 0.348 4.697 4.350 -0.000 0.000 0.279 99 T C -0.322 174.402 174.700 0.039 0.000 0.993 99 T CA -0.800 61.339 62.100 0.065 0.000 0.970 99 T CB 1.618 70.513 68.868 0.046 0.000 0.950 99 T HN 0.393 nan 8.240 nan 0.000 0.441 100 K N 2.485 122.871 120.400 -0.024 0.000 2.354 100 K HA 0.231 4.551 4.320 -0.000 0.000 0.257 100 K C 0.800 177.358 176.600 -0.070 0.000 1.062 100 K CA -0.278 55.927 56.287 -0.136 0.000 0.971 100 K CB 0.764 33.171 32.500 -0.156 0.000 1.305 100 K HN 0.632 nan 8.250 nan 0.000 0.449 101 E N 1.110 121.283 120.200 -0.045 0.000 2.285 101 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 101 E C -0.057 176.604 176.600 0.101 0.000 0.997 101 E CA 0.643 57.067 56.400 0.041 0.000 0.845 101 E CB 0.275 29.990 29.700 0.024 0.000 0.782 101 E HN 0.395 nan 8.360 nan 0.000 0.491 102 N N 1.460 120.169 118.700 0.015 0.000 2.723 102 N HA 0.168 4.908 4.740 -0.000 0.000 0.290 102 N C -2.618 172.890 175.510 -0.004 0.000 1.882 102 N CA -0.698 52.380 53.050 0.046 0.000 0.851 102 N CB 1.515 39.994 38.487 -0.013 0.000 1.234 102 N HN 0.102 nan 8.380 nan 0.000 0.491 103 P HA 0.344 nan 4.420 nan 0.000 0.276 103 P C -2.582 174.727 177.300 0.014 0.000 1.261 103 P CA -1.175 61.898 63.100 -0.045 0.000 0.800 103 P CB 0.317 31.957 31.700 -0.100 0.000 1.066 104 P HA 0.296 nan 4.420 nan 0.000 0.232 104 P C -0.446 176.866 177.300 0.020 0.000 1.738 104 P CA 0.518 63.625 63.100 0.011 0.000 0.948 104 P CB -0.697 31.005 31.700 0.004 0.000 1.943 105 I N 1.967 122.574 120.570 0.062 0.000 2.382 105 I HA 0.257 4.426 4.170 -0.000 0.000 0.285 105 I C -2.071 174.139 176.117 0.155 0.000 1.007 105 I CA -2.768 58.574 61.300 0.069 0.000 1.142 105 I CB 1.857 39.819 38.000 -0.063 0.000 1.289 105 I HN -0.174 nan 8.210 nan 0.000 0.453 106 P HA 0.151 nan 4.420 nan 0.000 0.257 106 P C 0.134 177.436 177.300 0.003 0.000 1.269 106 P CA 0.307 63.413 63.100 0.010 0.000 1.122 106 P CB 0.167 31.869 31.700 0.003 0.000 1.285 107 G N 1.742 110.479 108.800 -0.105 0.000 2.342 107 G HA2 0.288 4.247 3.960 -0.000 0.000 0.297 107 G HA3 0.288 4.247 3.960 -0.000 0.000 0.297 107 G C -2.064 172.406 174.900 -0.717 0.000 1.313 107 G CA -0.711 44.261 45.100 -0.212 0.000 0.830 107 G HN 0.383 nan 8.290 nan 0.000 0.506 108 H N -0.103 118.856 119.070 -0.186 0.000 2.708 108 H HA 0.662 5.218 4.556 -0.000 0.000 0.320 108 H C -0.796 174.397 175.328 -0.226 0.000 0.991 108 H CA -0.413 55.432 56.048 -0.337 0.000 1.243 108 H CB 1.215 30.886 29.762 -0.152 0.000 1.446 108 H HN 0.673 nan 8.280 nan 0.000 0.502 109 Y N -0.861 119.472 120.300 0.054 0.000 2.670 109 Y HA 0.358 4.908 4.550 -0.000 0.000 0.334 109 Y C -0.190 175.721 175.900 0.018 0.000 1.185 109 Y CA -1.401 56.716 58.100 0.028 0.000 1.053 109 Y CB 0.604 39.065 38.460 0.002 0.000 1.298 109 Y HN 0.234 nan 8.280 nan 0.000 0.459 110 D N 0.181 120.722 120.400 0.235 0.000 2.305 110 D HA 0.401 5.041 4.640 -0.000 0.000 0.206 110 D C 0.547 176.966 176.300 0.198 0.000 0.974 110 D CA 1.678 55.766 54.000 0.146 0.000 0.871 110 D CB 0.773 41.624 40.800 0.085 0.000 0.947 110 D HN 0.983 nan 8.370 nan 0.000 0.516 111 G N -0.575 108.382 108.800 0.262 0.000 2.340 111 G HA2 0.381 4.341 3.960 -0.000 0.000 0.300 111 G HA3 0.381 4.341 3.960 -0.000 0.000 0.300 111 G C -1.442 173.441 174.900 -0.029 0.000 1.488 111 G CA -0.337 44.841 45.100 0.130 0.000 0.878 111 G HN 0.189 nan 8.290 nan 0.000 0.618 112 V N -1.673 118.181 119.914 -0.100 0.000 2.914 112 V HA 1.094 5.213 4.120 -0.000 0.000 0.314 112 V C 0.444 176.504 176.094 -0.056 0.000 1.084 112 V CA 0.252 62.478 62.300 -0.124 0.000 0.963 112 V CB 1.427 33.117 31.823 -0.222 0.000 1.025 112 V HN 2.611 nan 8.190 nan 0.000 0.432 113 G N 2.049 110.828 108.800 -0.035 0.000 2.428 113 G HA2 0.700 4.660 3.960 -0.000 0.000 0.304 113 G HA3 0.700 4.660 3.960 -0.000 0.000 0.304 113 G C -1.646 173.256 174.900 0.003 0.000 1.303 113 G CA -0.091 45.009 45.100 -0.001 0.000 0.825 113 G HN 1.862 nan 8.290 nan 0.000 0.484 114 I N -2.938 117.642 120.570 0.017 0.000 3.074 114 I HA 0.952 5.122 4.170 -0.000 0.000 0.310 114 I C -0.870 175.256 176.117 0.015 0.000 1.153 114 I CA -1.124 60.184 61.300 0.012 0.000 0.993 114 I CB 2.677 40.685 38.000 0.014 0.000 1.237 114 I HN 0.713 nan 8.210 nan 0.000 0.443 115 E N 3.304 123.511 120.200 0.011 0.000 2.321 115 E HA 0.665 5.015 4.350 -0.000 0.000 0.281 115 E C -1.750 174.856 176.600 0.009 0.000 0.910 115 E CA -0.788 55.619 56.400 0.011 0.000 0.770 115 E CB 2.460 32.166 29.700 0.010 0.000 1.225 115 E HN 0.815 nan 8.360 nan 0.000 0.417 116 I N 0.492 121.067 120.570 0.009 0.000 2.785 116 I HA 0.744 4.914 4.170 -0.000 0.000 0.302 116 I C -1.388 174.735 176.117 0.010 0.000 1.069 116 I CA -1.012 60.292 61.300 0.007 0.000 1.045 116 I CB 2.168 40.171 38.000 0.004 0.000 1.236 116 I HN 0.211 nan 8.210 nan 0.000 0.429 117 V N 4.754 124.674 119.914 0.010 0.000 2.483 117 V HA 0.607 4.727 4.120 -0.000 0.000 0.297 117 V C -0.411 175.690 176.094 0.013 0.000 1.027 117 V CA -0.530 61.778 62.300 0.013 0.000 0.855 117 V CB 1.565 33.396 31.823 0.013 0.000 0.995 117 V HN 0.697 nan 8.190 nan 0.000 0.424 118 R N 3.280 123.789 120.500 0.015 0.000 2.435 118 R HA 0.366 4.706 4.340 -0.000 0.000 0.308 118 R C -0.108 176.203 176.300 0.019 0.000 0.975 118 R CA -0.558 55.550 56.100 0.014 0.000 0.867 118 R CB 2.457 32.764 30.300 0.011 0.000 1.171 118 R HN 1.029 nan 8.270 nan 0.000 0.470 119 E N 1.850 122.060 120.200 0.017 0.000 2.390 119 E HA 0.053 4.403 4.350 -0.000 0.000 0.261 119 E C -0.318 176.295 176.600 0.021 0.000 1.076 119 E CA -0.587 55.825 56.400 0.020 0.000 0.905 119 E CB 0.678 30.389 29.700 0.017 0.000 0.984 119 E HN 0.154 nan 8.360 nan 0.000 0.427 120 N N 2.085 120.801 118.700 0.026 0.000 2.444 120 N HA 0.132 4.872 4.740 -0.000 0.000 0.271 120 N C -1.193 174.329 175.510 0.021 0.000 1.069 120 N CA -0.238 52.829 53.050 0.027 0.000 0.965 120 N CB 0.837 39.347 38.487 0.039 0.000 1.092 120 N HN 0.423 nan 8.380 nan 0.000 0.476 121 K N 0.000 120.409 120.400 0.016 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.294 56.287 0.011 0.000 0.838 121 K CB 0.000 32.505 32.500 0.008 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543