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 3ota_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.590 177.584 0.010 0.000 1.274 0 A CA 0.000 52.044 52.037 0.011 0.000 0.836 0 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 V N 3.730 123.654 119.914 0.018 0.000 3.565 3 V HA 0.466 4.586 4.120 0.000 0.000 0.260 3 V C 0.773 176.873 176.094 0.010 0.000 1.231 3 V CA 1.152 63.459 62.300 0.012 0.000 1.100 3 V CB 0.922 32.752 31.823 0.012 0.000 0.807 3 V HN 0.877 nan 8.190 nan 0.000 0.454 4 G N -0.097 108.711 108.800 0.014 0.000 2.667 4 G HA2 0.547 4.507 3.960 0.000 0.000 0.294 4 G HA3 0.547 4.507 3.960 0.000 0.000 0.294 4 G C -2.378 172.527 174.900 0.009 0.000 1.467 4 G CA -0.414 44.691 45.100 0.009 0.000 0.852 4 G HN 0.004 nan 8.290 nan 0.000 0.521 5 L N 0.872 122.095 121.223 -0.001 0.000 2.436 5 L HA 0.950 5.290 4.340 0.000 0.000 0.268 5 L C -0.021 176.838 176.870 -0.018 0.000 0.974 5 L CA -0.153 54.684 54.840 -0.005 0.000 0.826 5 L CB 2.135 44.191 42.059 -0.006 0.000 1.291 5 L HN 1.172 nan 8.230 nan 0.000 0.406 6 G N 1.238 110.022 108.800 -0.026 0.000 2.667 6 G HA2 0.639 4.599 3.960 0.000 0.000 0.298 6 G HA3 0.639 4.599 3.960 0.000 0.000 0.298 6 G C -1.603 173.271 174.900 -0.043 0.000 1.377 6 G CA -0.405 44.669 45.100 -0.044 0.000 0.964 6 G HN 0.674 nan 8.290 nan 0.000 0.493 7 T N -0.416 114.112 114.554 -0.043 0.000 2.894 7 T HA 0.627 4.977 4.350 0.000 0.000 0.309 7 T C -2.121 172.560 174.700 -0.031 0.000 1.208 7 T CA -0.453 61.627 62.100 -0.033 0.000 1.016 7 T CB 2.309 71.164 68.868 -0.021 0.000 1.192 7 T HN 0.675 nan 8.240 nan 0.000 0.491 8 D N 1.542 121.933 120.400 -0.016 0.000 2.717 8 D HA 0.565 5.205 4.640 0.000 0.000 0.223 8 D C -1.558 174.768 176.300 0.044 0.000 1.240 8 D CA -0.471 53.533 54.000 0.007 0.000 0.801 8 D CB 1.671 42.461 40.800 -0.016 0.000 1.556 8 D HN 0.598 nan 8.370 nan 0.000 0.462 9 I N 1.947 122.562 120.570 0.074 0.000 2.498 9 I HA 0.823 4.993 4.170 0.000 0.000 0.290 9 I C -1.565 174.664 176.117 0.187 0.000 1.032 9 I CA -0.597 60.766 61.300 0.106 0.000 1.073 9 I CB 1.437 39.458 38.000 0.035 0.000 1.251 9 I HN 0.534 nan 8.210 nan 0.000 0.426 10 A N 6.029 128.996 122.820 0.245 0.000 2.371 10 A HA 0.454 4.774 4.320 0.000 0.000 0.311 10 A C -0.821 176.920 177.584 0.263 0.000 1.068 10 A CA -0.602 51.592 52.037 0.262 0.000 0.744 10 A CB 1.292 20.473 19.000 0.301 0.000 1.239 10 A HN 0.784 nan 8.150 nan 0.000 0.435 11 E N 2.714 123.034 120.200 0.200 0.000 2.180 11 E HA 0.274 4.624 4.350 0.000 0.000 0.283 11 E C 0.358 176.948 176.600 -0.018 0.000 1.061 11 E CA -0.336 56.111 56.400 0.078 0.000 0.861 11 E CB 0.313 30.058 29.700 0.075 0.000 1.056 11 E HN 0.621 nan 8.360 nan 0.000 0.407 12 I N 4.064 124.598 120.570 -0.060 0.000 2.208 12 I HA -0.283 3.887 4.170 0.000 0.000 0.245 12 I C 2.337 178.429 176.117 -0.042 0.000 1.097 12 I CA 1.181 62.461 61.300 -0.034 0.000 1.363 12 I CB -0.257 37.718 38.000 -0.042 0.000 1.051 12 I HN 0.703 nan 8.210 nan 0.000 0.413 13 E N 1.390 121.556 120.200 -0.058 0.000 2.160 13 E HA -0.251 4.099 4.350 0.000 0.000 0.195 13 E C 2.327 178.891 176.600 -0.060 0.000 0.991 13 E CA 1.187 57.560 56.400 -0.044 0.000 0.810 13 E CB 0.071 29.755 29.700 -0.028 0.000 0.742 13 E HN 0.442 nan 8.360 nan 0.000 0.466 14 R N -0.159 120.298 120.500 -0.071 0.000 2.092 14 R HA -0.080 4.260 4.340 0.000 0.000 0.231 14 R C 2.457 178.661 176.300 -0.159 0.000 1.119 14 R CA 1.200 57.237 56.100 -0.105 0.000 0.970 14 R CB -0.095 30.148 30.300 -0.094 0.000 0.864 14 R HN 0.110 nan 8.270 nan 0.000 0.440 15 V N 1.359 121.199 119.914 -0.123 0.000 2.358 15 V HA -0.213 3.907 4.120 0.000 0.000 0.246 15 V C 1.975 178.031 176.094 -0.064 0.000 1.047 15 V CA 1.770 64.013 62.300 -0.094 0.000 1.035 15 V CB -0.436 31.393 31.823 0.011 0.000 0.658 15 V HN 0.332 nan 8.190 nan 0.000 0.452 16 E N 0.199 120.380 120.200 -0.031 0.000 2.085 16 E HA -0.257 4.093 4.350 0.000 0.000 0.194 16 E C 2.290 178.856 176.600 -0.057 0.000 0.994 16 E CA 1.384 57.775 56.400 -0.014 0.000 0.801 16 E CB -0.191 29.504 29.700 -0.008 0.000 0.743 16 E HN 0.580 nan 8.360 nan 0.000 0.453 17 K N 0.472 120.816 120.400 -0.094 0.000 2.057 17 K HA -0.115 4.205 4.320 0.000 0.000 0.207 17 K C 2.218 178.713 176.600 -0.175 0.000 1.049 17 K CA 1.082 57.303 56.287 -0.111 0.000 0.931 17 K CB -0.144 32.292 32.500 -0.106 0.000 0.714 17 K HN 0.058 nan 8.250 nan 0.000 0.440 18 A N 1.472 124.106 122.820 -0.309 0.000 1.902 18 A HA -0.128 4.192 4.320 0.000 0.000 0.217 18 A C 2.126 179.497 177.584 -0.355 0.000 1.181 18 A CA 1.227 52.943 52.037 -0.535 0.000 0.623 18 A CB -0.611 17.638 19.000 -1.252 0.000 0.818 18 A HN 0.154 nan 8.150 nan 0.000 0.443 19 L N -0.865 120.261 121.223 -0.163 0.000 2.083 19 L HA -0.182 4.158 4.340 0.000 0.000 0.209 19 L C 3.045 179.932 176.870 0.028 0.000 1.083 19 L CA 1.007 55.881 54.840 0.057 0.000 0.752 19 L CB -0.487 41.673 42.059 0.169 0.000 0.899 19 L HN 0.440 nan 8.230 nan 0.000 0.433 20 A N -0.059 122.752 122.820 -0.016 0.000 2.015 20 A HA -0.163 4.158 4.320 0.000 0.000 0.219 20 A C 2.352 179.925 177.584 -0.019 0.000 1.163 20 A CA 1.341 53.370 52.037 -0.012 0.000 0.646 20 A CB -0.309 18.677 19.000 -0.025 0.000 0.806 20 A HN 0.370 nan 8.150 nan 0.000 0.448 21 R N -1.509 118.964 120.500 -0.045 0.000 2.087 21 R HA 0.142 4.482 4.340 0.000 0.000 0.216 21 R C 1.625 177.917 176.300 -0.014 0.000 1.114 21 R CA 1.307 57.384 56.100 -0.039 0.000 1.002 21 R CB -0.041 30.219 30.300 -0.067 0.000 0.903 21 R HN 0.392 nan 8.270 nan 0.000 0.445 22 S N -0.587 115.107 115.700 -0.010 0.000 2.559 22 S HA 0.227 4.697 4.470 0.000 0.000 0.226 22 S C 0.868 175.535 174.600 0.112 0.000 1.030 22 S CA 0.222 58.450 58.200 0.046 0.000 0.956 22 S CB 1.202 64.432 63.200 0.051 0.000 0.900 22 S HN 0.604 nan 8.310 nan 0.000 0.510 23 G N 2.711 111.588 108.800 0.128 0.000 2.672 23 G HA2 -0.464 3.496 3.960 0.000 0.000 0.324 23 G HA3 -0.464 3.496 3.960 0.000 0.000 0.324 23 G C 0.788 175.826 174.900 0.230 0.000 1.286 23 G CA 1.131 46.339 45.100 0.180 0.000 1.004 23 G HN 0.444 nan 8.290 nan 0.000 0.548 24 E N 0.681 121.001 120.200 0.199 0.000 2.118 24 E HA -0.108 4.242 4.350 0.000 0.000 0.195 24 E C 2.360 179.039 176.600 0.132 0.000 0.992 24 E CA 1.955 58.475 56.400 0.199 0.000 0.804 24 E CB -0.329 29.482 29.700 0.185 0.000 0.741 24 E HN 0.451 nan 8.360 nan 0.000 0.458 25 N N -0.471 118.306 118.700 0.128 0.000 2.223 25 N HA -0.161 4.580 4.740 0.000 0.000 0.185 25 N C 1.483 177.069 175.510 0.126 0.000 1.016 25 N CA 1.095 54.211 53.050 0.110 0.000 0.863 25 N CB -0.377 38.172 38.487 0.102 0.000 0.983 25 N HN 0.265 nan 8.380 nan 0.000 0.429 26 F N 1.471 121.422 119.950 0.001 0.000 2.118 26 F HA 0.141 4.668 4.527 0.000 0.000 0.293 26 F C 2.203 177.954 175.800 -0.082 0.000 1.102 26 F CA 1.043 59.022 58.000 -0.036 0.000 1.247 26 F CB -0.635 38.343 39.000 -0.038 0.000 1.017 26 F HN -0.006 nan 8.300 nan 0.000 0.475 27 A N 1.590 124.292 122.820 -0.197 0.000 1.940 27 A HA -0.255 4.065 4.320 0.000 0.000 0.219 27 A C 2.244 179.602 177.584 -0.378 0.000 1.176 27 A CA 2.080 53.832 52.037 -0.474 0.000 0.631 27 A CB -1.001 17.672 19.000 -0.546 0.000 0.814 27 A HN 0.625 nan 8.150 nan 0.000 0.446 28 R N -0.810 119.592 120.500 -0.162 0.000 2.280 28 R HA 0.068 4.408 4.340 0.000 0.000 0.207 28 R C 1.825 178.159 176.300 0.057 0.000 1.043 28 R CA 0.978 57.058 56.100 -0.033 0.000 1.006 28 R CB -0.299 30.023 30.300 0.038 0.000 0.885 28 R HN 0.434 nan 8.270 nan 0.000 0.467 29 R N 0.364 120.794 120.500 -0.116 0.000 2.148 29 R HA 0.119 4.459 4.340 0.000 0.000 0.223 29 R C 1.685 177.833 176.300 -0.253 0.000 1.088 29 R CA 1.215 57.217 56.100 -0.163 0.000 0.985 29 R CB -0.009 30.179 30.300 -0.187 0.000 0.880 29 R HN 0.332 nan 8.270 nan 0.000 0.451 30 I N -0.090 120.269 120.570 -0.353 0.000 3.172 30 I HA 0.040 4.210 4.170 0.000 0.000 0.278 30 I C 0.482 176.569 176.117 -0.052 0.000 1.174 30 I CA 0.192 61.224 61.300 -0.447 0.000 1.445 30 I CB 0.424 38.019 38.000 -0.674 0.000 1.175 30 I HN -0.061 nan 8.210 nan 0.000 0.447 31 L N 1.216 122.414 121.223 -0.042 0.000 2.322 31 L HA 0.333 4.673 4.340 0.000 0.000 0.279 31 L C 0.530 177.381 176.870 -0.030 0.000 1.036 31 L CA -0.648 54.185 54.840 -0.012 0.000 0.807 31 L CB 1.614 43.581 42.059 -0.153 0.000 1.226 31 L HN 0.164 nan 8.230 nan 0.000 0.433 32 T N -3.005 111.504 114.554 -0.076 0.000 2.766 32 T HA 0.048 4.398 4.350 0.000 0.000 0.295 32 T C 0.756 175.351 174.700 -0.175 0.000 1.024 32 T CA -0.669 61.275 62.100 -0.260 0.000 1.018 32 T CB 0.927 69.711 68.868 -0.140 0.000 1.002 32 T HN 0.513 nan 8.240 nan 0.000 0.532 33 D N 0.371 120.663 120.400 -0.180 0.000 2.149 33 D HA -0.109 4.531 4.640 0.000 0.000 0.198 33 D C 2.184 178.456 176.300 -0.048 0.000 0.990 33 D CA 1.448 55.392 54.000 -0.092 0.000 0.839 33 D CB -0.442 40.316 40.800 -0.069 0.000 0.948 33 D HN 0.611 nan 8.370 nan 0.000 0.460 34 S N 0.328 116.005 115.700 -0.039 0.000 2.368 34 S HA -0.157 4.313 4.470 0.000 0.000 0.224 34 S C 1.732 176.345 174.600 0.023 0.000 1.029 34 S CA 1.040 59.239 58.200 -0.002 0.000 0.988 34 S CB -0.019 63.184 63.200 0.005 0.000 0.838 34 S HN 0.212 nan 8.310 nan 0.000 0.462 35 E N 0.533 120.749 120.200 0.026 0.000 2.204 35 E HA -0.016 4.334 4.350 0.000 0.000 0.194 35 E C 2.002 178.632 176.600 0.051 0.000 0.989 35 E CA 0.764 57.221 56.400 0.095 0.000 0.824 35 E CB -0.192 29.579 29.700 0.117 0.000 0.756 35 E HN 0.485 nan 8.360 nan 0.000 0.477 36 L N 1.053 122.238 121.223 -0.064 0.000 2.131 36 L HA -0.207 4.134 4.340 0.000 0.000 0.210 36 L C 2.189 178.882 176.870 -0.296 0.000 1.092 36 L CA 1.128 55.830 54.840 -0.230 0.000 0.759 36 L CB -0.301 41.615 42.059 -0.237 0.000 0.903 36 L HN 0.183 nan 8.230 nan 0.000 0.435 37 E N -0.240 119.912 120.200 -0.081 0.000 2.051 37 E HA -0.264 4.086 4.350 0.000 0.000 0.192 37 E C 2.163 178.751 176.600 -0.019 0.000 0.991 37 E CA 1.267 57.668 56.400 0.001 0.000 0.799 37 E CB -0.108 29.616 29.700 0.040 0.000 0.748 37 E HN 0.616 nan 8.360 nan 0.000 0.449 38 Q N 0.043 119.843 119.800 0.001 0.000 2.119 38 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 38 Q C 2.030 177.827 176.000 -0.338 0.000 0.972 38 Q CA 1.115 56.911 55.803 -0.012 0.000 0.847 38 Q CB -0.267 28.609 28.738 0.230 0.000 0.903 38 Q HN 0.229 nan 8.270 nan 0.000 0.433 39 F N 1.297 120.821 119.950 -0.711 0.000 2.095 39 F HA -0.253 4.274 4.527 0.000 0.000 0.298 39 F C 1.851 177.339 175.800 -0.521 0.000 1.104 39 F CA 1.974 59.314 58.000 -1.100 0.000 1.232 39 F CB -0.389 38.190 39.000 -0.702 0.000 0.987 39 F HN 0.114 nan 8.300 nan 0.000 0.475 40 H N -0.823 118.041 119.070 -0.343 0.000 2.421 40 H HA -0.035 4.521 4.556 0.000 0.000 0.298 40 H C 2.210 177.352 175.328 -0.309 0.000 1.087 40 H CA 0.608 56.452 56.048 -0.341 0.000 1.330 40 H CB -0.178 29.517 29.762 -0.112 0.000 1.388 40 H HN 0.387 nan 8.280 nan 0.000 0.526 41 A N 0.535 123.275 122.820 -0.134 0.000 2.119 41 A HA -0.011 4.309 4.320 0.000 0.000 0.216 41 A C 1.401 178.890 177.584 -0.158 0.000 1.152 41 A CA 0.151 52.121 52.037 -0.112 0.000 0.708 41 A CB 0.004 18.969 19.000 -0.058 0.000 0.805 41 A HN 0.254 nan 8.150 nan 0.000 0.460 42 S N -0.418 115.114 115.700 -0.279 0.000 2.572 42 S HA 0.221 4.691 4.470 0.000 0.000 0.279 42 S C 0.661 175.151 174.600 -0.183 0.000 1.341 42 S CA -0.148 57.920 58.200 -0.221 0.000 1.043 42 S CB 0.554 63.563 63.200 -0.320 0.000 0.887 42 S HN 0.422 nan 8.310 nan 0.000 0.516 43 K N 1.604 121.949 120.400 -0.093 0.000 2.373 43 K HA 0.135 4.455 4.320 0.000 0.000 0.202 43 K C -0.001 176.570 176.600 -0.047 0.000 1.025 43 K CA -0.039 56.203 56.287 -0.075 0.000 1.115 43 K CB 0.364 32.836 32.500 -0.047 0.000 0.858 43 K HN 0.730 nan 8.250 nan 0.000 0.525 44 Q N -0.082 119.703 119.800 -0.024 0.000 3.300 44 Q HA 0.217 4.557 4.340 0.000 0.000 0.271 44 Q C -0.071 175.971 176.000 0.070 0.000 0.926 44 Q CA -0.263 55.552 55.803 0.020 0.000 0.788 44 Q CB 0.804 29.569 28.738 0.044 0.000 1.385 44 Q HN 0.018 nan 8.270 nan 0.000 0.424 45 Q N 0.867 120.665 119.800 -0.004 0.000 2.119 45 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 45 Q C 1.861 178.054 176.000 0.321 0.000 0.972 45 Q CA 1.695 57.515 55.803 0.029 0.000 0.847 45 Q CB 0.098 28.628 28.738 -0.346 0.000 0.903 45 Q HN 0.800 nan 8.270 nan 0.000 0.433 46 G N 1.306 110.229 108.800 0.206 0.000 2.440 46 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 46 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 46 G C 1.377 176.395 174.900 0.196 0.000 1.154 46 G CA 0.583 45.802 45.100 0.199 0.000 0.767 46 G HN 0.211 nan 8.290 nan 0.000 0.552 47 R N -0.752 119.848 120.500 0.166 0.000 2.075 47 R HA 0.042 4.382 4.340 0.000 0.000 0.232 47 R C 2.341 178.766 176.300 0.208 0.000 1.126 47 R CA 1.079 57.265 56.100 0.144 0.000 0.963 47 R CB -0.677 29.681 30.300 0.096 0.000 0.858 47 R HN 0.417 nan 8.270 nan 0.000 0.435 48 F N 1.684 121.709 119.950 0.125 0.000 2.065 48 F HA -0.265 4.262 4.527 0.000 0.000 0.298 48 F C 2.105 178.013 175.800 0.179 0.000 1.112 48 F CA 1.405 59.503 58.000 0.163 0.000 1.212 48 F CB -0.162 38.966 39.000 0.214 0.000 0.975 48 F HN -0.042 nan 8.300 nan 0.000 0.476 49 L N 0.624 122.181 121.223 0.556 0.000 2.109 49 L HA 0.036 4.376 4.340 0.000 0.000 0.207 49 L C 2.430 179.415 176.870 0.192 0.000 1.086 49 L CA 1.875 56.916 54.840 0.336 0.000 0.760 49 L CB -1.363 40.856 42.059 0.266 0.000 0.910 49 L HN 0.178 nan 8.230 nan 0.000 0.437 50 A N -0.585 122.342 122.820 0.178 0.000 1.902 50 A HA -0.242 4.078 4.320 0.000 0.000 0.217 50 A C 2.351 180.034 177.584 0.165 0.000 1.181 50 A CA 1.966 54.094 52.037 0.151 0.000 0.623 50 A CB -0.484 18.581 19.000 0.108 0.000 0.818 50 A HN 0.490 nan 8.150 nan 0.000 0.443 51 K N -0.950 119.504 120.400 0.091 0.000 2.057 51 K HA -0.095 4.225 4.320 0.000 0.000 0.206 51 K C 2.297 178.904 176.600 0.012 0.000 1.050 51 K CA 1.122 57.431 56.287 0.036 0.000 0.935 51 K CB -0.138 32.345 32.500 -0.029 0.000 0.715 51 K HN 0.228 nan 8.250 nan 0.000 0.439 52 R N 0.209 120.696 120.500 -0.022 0.000 2.075 52 R HA -0.094 4.246 4.340 0.000 0.000 0.232 52 R C 2.139 178.468 176.300 0.047 0.000 1.126 52 R CA 1.095 57.179 56.100 -0.026 0.000 0.963 52 R CB -0.831 29.448 30.300 -0.035 0.000 0.858 52 R HN 0.225 nan 8.270 nan 0.000 0.435 53 F N 1.599 121.521 119.950 -0.046 0.000 2.069 53 F HA -0.232 4.295 4.527 0.000 0.000 0.298 53 F C 2.304 178.132 175.800 0.047 0.000 1.113 53 F CA 1.739 59.727 58.000 -0.021 0.000 1.214 53 F CB -0.380 38.602 39.000 -0.031 0.000 0.978 53 F HN 0.063 nan 8.300 nan 0.000 0.474 54 A N 0.231 123.159 122.820 0.179 0.000 1.902 54 A HA -0.082 4.238 4.320 0.000 0.000 0.217 54 A C 2.391 179.936 177.584 -0.065 0.000 1.181 54 A CA 1.854 53.930 52.037 0.066 0.000 0.623 54 A CB -1.589 17.483 19.000 0.120 0.000 0.818 54 A HN 0.522 nan 8.150 nan 0.000 0.443 55 A N -0.160 122.622 122.820 -0.063 0.000 1.902 55 A HA -0.172 4.148 4.320 0.000 0.000 0.217 55 A C 2.130 179.576 177.584 -0.230 0.000 1.181 55 A CA 1.848 53.817 52.037 -0.113 0.000 0.623 55 A CB -0.420 18.528 19.000 -0.087 0.000 0.818 55 A HN 0.553 nan 8.150 nan 0.000 0.443 56 K N -0.400 119.849 120.400 -0.252 0.000 2.103 56 K HA -0.090 4.230 4.320 0.000 0.000 0.204 56 K C 1.972 178.187 176.600 -0.642 0.000 1.052 56 K CA 1.284 57.274 56.287 -0.494 0.000 0.945 56 K CB -0.152 32.275 32.500 -0.121 0.000 0.722 56 K HN 0.562 nan 8.250 nan 0.000 0.443 57 E N 0.857 120.798 120.200 -0.431 0.000 2.051 57 E HA -0.187 4.163 4.350 0.000 0.000 0.192 57 E C 2.166 178.575 176.600 -0.319 0.000 0.991 57 E CA 1.099 57.255 56.400 -0.406 0.000 0.799 57 E CB -0.142 29.340 29.700 -0.364 0.000 0.748 57 E HN 0.301 nan 8.360 nan 0.000 0.449 58 A N 1.803 124.474 122.820 -0.248 0.000 1.883 58 A HA -0.178 4.142 4.320 0.000 0.000 0.217 58 A C 2.448 179.902 177.584 -0.218 0.000 1.186 58 A CA 2.042 53.971 52.037 -0.179 0.000 0.624 58 A CB -0.667 18.261 19.000 -0.120 0.000 0.822 58 A HN 0.298 nan 8.150 nan 0.000 0.444 59 A N 0.166 122.779 122.820 -0.345 0.000 1.933 59 A HA -0.091 4.229 4.320 0.000 0.000 0.218 59 A C 2.515 179.930 177.584 -0.282 0.000 1.175 59 A CA 2.375 54.210 52.037 -0.337 0.000 0.628 59 A CB -0.966 17.711 19.000 -0.539 0.000 0.814 59 A HN 1.073 nan 8.150 nan 0.000 0.444 60 S N -0.156 115.264 115.700 -0.466 0.000 2.402 60 S HA -0.138 4.332 4.470 0.000 0.000 0.229 60 S C 1.792 176.337 174.600 -0.092 0.000 1.021 60 S CA 1.416 59.515 58.200 -0.168 0.000 0.974 60 S CB -0.311 62.741 63.200 -0.247 0.000 0.800 60 S HN 0.610 nan 8.310 nan 0.000 0.484 61 K N 1.424 121.749 120.400 -0.126 0.000 2.103 61 K HA 0.216 4.536 4.320 0.000 0.000 0.204 61 K C 2.505 179.078 176.600 -0.045 0.000 1.052 61 K CA 0.946 57.188 56.287 -0.075 0.000 0.945 61 K CB -0.451 32.004 32.500 -0.076 0.000 0.722 61 K HN 0.483 nan 8.250 nan 0.000 0.443 62 A N 1.313 124.105 122.820 -0.046 0.000 1.972 62 A HA -0.104 4.216 4.320 0.000 0.000 0.219 62 A C 2.005 179.591 177.584 0.004 0.000 1.169 62 A CA 1.166 53.192 52.037 -0.017 0.000 0.635 62 A CB -0.513 18.479 19.000 -0.014 0.000 0.810 62 A HN 0.166 nan 8.150 nan 0.000 0.446 63 L N -1.652 119.584 121.223 0.021 0.000 2.376 63 L HA 0.079 4.419 4.340 0.000 0.000 0.219 63 L C 1.857 178.734 176.870 0.011 0.000 1.133 63 L CA 0.748 55.609 54.840 0.034 0.000 0.816 63 L CB -0.219 41.888 42.059 0.079 0.000 0.933 63 L HN 0.612 nan 8.230 nan 0.000 0.449 64 G N -0.520 108.280 108.800 -0.001 0.000 2.157 64 G HA2 -0.304 3.656 3.960 0.000 0.000 0.239 64 G HA3 -0.304 3.656 3.960 0.000 0.000 0.239 64 G C 0.819 175.712 174.900 -0.012 0.000 0.982 64 G CA 0.641 45.736 45.100 -0.009 0.000 0.650 64 G HN 0.362 nan 8.290 nan 0.000 0.527 65 T N -2.319 112.228 114.554 -0.012 0.000 2.969 65 T HA 0.534 4.884 4.350 0.000 0.000 0.250 65 T C 2.136 176.816 174.700 -0.034 0.000 1.021 65 T CA 1.454 63.542 62.100 -0.019 0.000 1.003 65 T CB 0.852 69.711 68.868 -0.014 0.000 1.040 65 T HN 2.275 nan 8.240 nan 0.000 0.492 66 G N 2.330 111.101 108.800 -0.048 0.000 2.697 66 G HA2 -0.147 3.813 3.960 0.000 0.000 0.240 66 G HA3 -0.147 3.813 3.960 0.000 0.000 0.240 66 G C -0.332 174.502 174.900 -0.110 0.000 1.346 66 G CA -0.312 44.734 45.100 -0.089 0.000 0.887 66 G HN 0.490 nan 8.290 nan 0.000 0.569 67 I N 2.370 122.833 120.570 -0.178 0.000 2.227 67 I HA 0.553 4.723 4.170 0.000 0.000 0.297 67 I C 1.074 177.117 176.117 -0.124 0.000 1.173 67 I CA 1.101 62.262 61.300 -0.232 0.000 1.356 67 I CB -1.198 36.531 38.000 -0.452 0.000 1.485 67 I HN 1.347 nan 8.210 nan 0.000 0.604 68 A N 4.846 127.617 122.820 -0.082 0.000 2.483 68 A HA 0.549 4.869 4.320 0.000 0.000 0.294 68 A C -0.260 177.300 177.584 -0.041 0.000 1.077 68 A CA -0.448 51.559 52.037 -0.050 0.000 0.633 68 A CB 0.933 19.911 19.000 -0.037 0.000 1.318 68 A HN 0.350 nan 8.150 nan 0.000 0.455 69 Q N -1.236 118.546 119.800 -0.030 0.000 2.481 69 Q HA -0.239 4.101 4.340 0.000 0.000 0.272 69 Q C 1.111 177.090 176.000 -0.033 0.000 1.157 69 Q CA 2.300 58.086 55.803 -0.027 0.000 0.935 69 Q CB -2.256 26.467 28.738 -0.025 0.000 1.338 69 Q HN 2.848 nan 8.270 nan 0.000 0.494 70 G N -2.259 106.519 108.800 -0.037 0.000 2.225 70 G HA2 -0.334 3.626 3.960 0.000 0.000 0.254 70 G HA3 -0.334 3.626 3.960 0.000 0.000 0.254 70 G C 0.223 175.087 174.900 -0.061 0.000 0.988 70 G CA 0.059 45.134 45.100 -0.042 0.000 0.625 70 G HN 0.422 nan 8.290 nan 0.000 0.527 71 V N 2.690 122.564 119.914 -0.067 0.000 2.470 71 V HA 0.574 4.694 4.120 0.000 0.000 0.276 71 V C 0.998 177.035 176.094 -0.096 0.000 1.040 71 V CA 0.713 62.960 62.300 -0.089 0.000 1.008 71 V CB 0.940 32.733 31.823 -0.049 0.000 0.990 71 V HN 0.835 nan 8.190 nan 0.000 0.477 72 T N 1.291 115.780 114.554 -0.109 0.000 2.930 72 T HA 0.512 4.862 4.350 0.000 0.000 0.290 72 T C 0.706 175.393 174.700 -0.022 0.000 1.052 72 T CA -0.548 61.494 62.100 -0.097 0.000 1.017 72 T CB 1.138 69.965 68.868 -0.069 0.000 1.137 72 T HN 0.188 nan 8.240 nan 0.000 0.511 73 F N 0.077 120.051 119.950 0.040 0.000 2.202 73 F HA -0.049 4.478 4.527 0.000 0.000 0.301 73 F C 2.482 178.418 175.800 0.228 0.000 1.082 73 F CA 1.566 59.651 58.000 0.142 0.000 1.313 73 F CB -0.558 38.437 39.000 -0.007 0.000 1.024 73 F HN 0.759 nan 8.300 nan 0.000 0.495 74 H N -1.248 117.943 119.070 0.201 0.000 2.559 74 H HA -0.094 4.462 4.556 0.000 0.000 0.273 74 H C 0.981 176.296 175.328 -0.023 0.000 1.000 74 H CA 0.279 56.379 56.048 0.085 0.000 1.195 74 H CB -0.051 29.737 29.762 0.044 0.000 1.368 74 H HN 0.178 nan 8.280 nan 0.000 0.592 75 D N 0.086 120.459 120.400 -0.046 0.000 2.363 75 D HA -0.018 4.622 4.640 0.000 0.000 0.220 75 D C -0.407 175.562 176.300 -0.552 0.000 0.994 75 D CA 0.646 54.420 54.000 -0.376 0.000 0.890 75 D CB 0.090 40.499 40.800 -0.651 0.000 0.906 75 D HN 0.216 nan 8.370 nan 0.000 0.530 76 F N -0.042 119.929 119.950 0.034 0.000 2.482 76 F HA 0.384 4.911 4.527 0.000 0.000 0.331 76 F C 0.428 176.242 175.800 0.025 0.000 1.115 76 F CA -0.739 57.269 58.000 0.013 0.000 0.955 76 F CB 1.991 40.994 39.000 0.005 0.000 1.136 76 F HN -0.483 nan 8.300 nan 0.000 0.452 77 T N 4.642 119.288 114.554 0.153 0.000 2.809 77 T HA 0.582 4.932 4.350 0.000 0.000 0.284 77 T C -0.519 174.212 174.700 0.050 0.000 0.992 77 T CA -0.399 61.753 62.100 0.086 0.000 0.957 77 T CB 1.017 69.907 68.868 0.037 0.000 0.942 77 T HN 0.215 nan 8.240 nan 0.000 0.439 78 I N 3.621 124.207 120.570 0.026 0.000 2.336 78 I HA 0.476 4.646 4.170 0.000 0.000 0.292 78 I C 0.723 176.795 176.117 -0.075 0.000 0.991 78 I CA 0.146 61.410 61.300 -0.060 0.000 1.227 78 I CB 1.404 39.345 38.000 -0.099 0.000 1.366 78 I HN 0.747 nan 8.210 nan 0.000 0.466 79 S N 4.501 120.106 115.700 -0.157 0.000 2.900 79 S HA 0.657 5.127 4.470 0.000 0.000 0.320 79 S C -0.774 173.607 174.600 -0.366 0.000 1.130 79 S CA -0.838 57.304 58.200 -0.097 0.000 0.863 79 S CB 1.804 65.004 63.200 -0.000 0.000 1.295 79 S HN 0.555 nan 8.310 nan 0.000 0.596 80 H N 0.293 119.376 119.070 0.022 0.000 2.930 80 H HA 0.426 4.982 4.556 0.000 0.000 0.371 80 H C -1.266 174.073 175.328 0.018 0.000 1.169 80 H CA -0.538 55.521 56.048 0.017 0.000 1.157 80 H CB 1.797 31.571 29.762 0.020 0.000 1.789 80 H HN 0.863 nan 8.280 nan 0.000 0.547 81 D N -0.032 120.442 120.400 0.124 0.000 2.447 81 D HA 0.016 4.656 4.640 0.000 0.000 0.265 81 D C 1.127 177.477 176.300 0.083 0.000 1.250 81 D CA -0.648 53.400 54.000 0.081 0.000 1.046 81 D CB 1.046 41.876 40.800 0.050 0.000 1.095 81 D HN 0.604 nan 8.370 nan 0.000 0.555 82 K N -0.559 119.874 120.400 0.055 0.000 2.360 82 K HA -0.041 4.279 4.320 0.000 0.000 0.201 82 K C 1.521 178.145 176.600 0.039 0.000 1.046 82 K CA 1.006 57.319 56.287 0.044 0.000 0.945 82 K CB -0.390 32.129 32.500 0.032 0.000 0.750 82 K HN 0.372 nan 8.250 nan 0.000 0.464 83 L N 0.059 121.309 121.223 0.044 0.000 2.607 83 L HA 0.243 4.583 4.340 0.000 0.000 0.228 83 L C 1.025 177.921 176.870 0.045 0.000 1.123 83 L CA 0.386 55.249 54.840 0.038 0.000 0.890 83 L CB 0.285 42.365 42.059 0.035 0.000 1.103 83 L HN 0.630 nan 8.230 nan 0.000 0.468 84 G N 0.515 109.357 108.800 0.069 0.000 2.179 84 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 84 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 84 G C 0.328 175.336 174.900 0.181 0.000 0.990 84 G CA -0.165 44.986 45.100 0.085 0.000 0.646 84 G HN 0.291 nan 8.290 nan 0.000 0.517 85 K N 2.122 122.602 120.400 0.133 0.000 2.412 85 K HA 0.351 4.671 4.320 0.000 0.000 0.281 85 K C -1.934 174.724 176.600 0.096 0.000 1.027 85 K CA -1.138 55.214 56.287 0.108 0.000 0.989 85 K CB 0.820 33.357 32.500 0.062 0.000 0.935 85 K HN 0.156 nan 8.250 nan 0.000 0.475 86 P HA 0.125 nan 4.420 nan 0.000 0.275 86 P C -0.992 176.207 177.300 -0.169 0.000 1.227 86 P CA -0.067 62.894 63.100 -0.232 0.000 0.781 86 P CB 0.786 32.389 31.700 -0.161 0.000 0.906 87 L N 2.662 123.746 121.223 -0.231 0.000 2.381 87 L HA 0.538 4.878 4.340 0.000 0.000 0.268 87 L C -0.314 176.490 176.870 -0.109 0.000 0.997 87 L CA -1.172 53.593 54.840 -0.125 0.000 0.818 87 L CB 2.121 44.127 42.059 -0.089 0.000 1.310 87 L HN 0.225 nan 8.230 nan 0.000 0.416 88 L N 4.109 125.293 121.223 -0.065 0.000 2.325 88 L HA 0.643 4.983 4.340 0.000 0.000 0.281 88 L C -0.952 175.916 176.870 -0.004 0.000 1.004 88 L CA 0.008 54.837 54.840 -0.020 0.000 0.823 88 L CB 1.368 43.428 42.059 0.001 0.000 1.236 88 L HN 0.392 nan 8.230 nan 0.000 0.415 89 I N 5.790 126.369 120.570 0.014 0.000 2.509 89 I HA 0.398 4.568 4.170 0.000 0.000 0.293 89 I C -0.679 175.437 176.117 -0.001 0.000 1.020 89 I CA -0.704 60.596 61.300 -0.002 0.000 1.088 89 I CB 1.892 39.884 38.000 -0.013 0.000 1.267 89 I HN 0.490 nan 8.210 nan 0.000 0.430 90 L N 5.110 126.310 121.223 -0.037 0.000 2.344 90 L HA 0.639 4.979 4.340 0.000 0.000 0.272 90 L C 0.182 176.977 176.870 -0.126 0.000 1.035 90 L CA -0.275 54.496 54.840 -0.115 0.000 0.807 90 L CB 1.775 43.763 42.059 -0.118 0.000 1.237 90 L HN 0.725 nan 8.230 nan 0.000 0.442 91 S N -0.266 115.321 115.700 -0.189 0.000 2.705 91 S HA 0.867 5.337 4.470 0.000 0.000 0.280 91 S C 0.098 174.598 174.600 -0.167 0.000 1.174 91 S CA -0.242 57.876 58.200 -0.138 0.000 0.823 91 S CB 1.346 64.489 63.200 -0.095 0.000 1.162 91 S HN 1.133 nan 8.310 nan 0.000 0.487 92 G N 1.369 110.102 108.800 -0.111 0.000 2.614 92 G HA2 -0.395 3.565 3.960 0.000 0.000 0.303 92 G HA3 -0.395 3.565 3.960 0.000 0.000 0.303 92 G C 0.720 175.550 174.900 -0.117 0.000 1.270 92 G CA 1.261 46.300 45.100 -0.101 0.000 0.988 92 G HN 1.127 nan 8.290 nan 0.000 0.551 93 Q N 0.359 120.086 119.800 -0.121 0.000 2.167 93 Q HA 0.274 4.614 4.340 0.000 0.000 0.202 93 Q C 2.950 178.868 176.000 -0.136 0.000 0.970 93 Q CA 2.932 58.671 55.803 -0.107 0.000 0.855 93 Q CB -0.803 27.882 28.738 -0.088 0.000 0.911 93 Q HN 1.302 nan 8.270 nan 0.000 0.438 94 A N 0.300 122.984 122.820 -0.228 0.000 1.883 94 A HA -0.108 4.212 4.320 0.000 0.000 0.217 94 A C 2.286 179.767 177.584 -0.170 0.000 1.186 94 A CA 1.993 53.871 52.037 -0.266 0.000 0.624 94 A CB -1.192 17.424 19.000 -0.640 0.000 0.822 94 A HN 0.518 nan 8.150 nan 0.000 0.444 95 A N -0.512 122.208 122.820 -0.166 0.000 1.930 95 A HA -0.091 4.229 4.320 0.000 0.000 0.217 95 A C 1.963 179.503 177.584 -0.073 0.000 1.175 95 A CA 2.065 54.038 52.037 -0.106 0.000 0.627 95 A CB -0.436 18.505 19.000 -0.098 0.000 0.815 95 A HN 0.549 nan 8.150 nan 0.000 0.443 96 E N 0.476 120.633 120.200 -0.072 0.000 2.051 96 E HA -0.142 4.208 4.350 0.000 0.000 0.192 96 E C 1.818 178.392 176.600 -0.043 0.000 0.991 96 E CA 1.416 57.785 56.400 -0.052 0.000 0.799 96 E CB -0.456 29.214 29.700 -0.049 0.000 0.748 96 E HN 0.583 nan 8.360 nan 0.000 0.449 97 L N -0.145 121.049 121.223 -0.048 0.000 2.046 97 L HA -0.122 4.218 4.340 0.000 0.000 0.208 97 L C 2.544 179.399 176.870 -0.025 0.000 1.077 97 L CA 1.134 55.954 54.840 -0.034 0.000 0.747 97 L CB -0.652 41.388 42.059 -0.032 0.000 0.896 97 L HN 0.232 nan 8.230 nan 0.000 0.432 98 A N -0.924 121.878 122.820 -0.030 0.000 1.933 98 A HA -0.232 4.088 4.320 0.000 0.000 0.218 98 A C 2.544 180.116 177.584 -0.020 0.000 1.175 98 A CA 2.013 54.038 52.037 -0.019 0.000 0.628 98 A CB -0.647 18.340 19.000 -0.022 0.000 0.814 98 A HN 0.365 nan 8.150 nan 0.000 0.444 99 S N -0.675 115.010 115.700 -0.026 0.000 2.368 99 S HA -0.237 4.233 4.470 0.000 0.000 0.225 99 S C 2.132 176.722 174.600 -0.017 0.000 1.030 99 S CA 1.771 59.957 58.200 -0.022 0.000 0.999 99 S CB -0.363 62.822 63.200 -0.026 0.000 0.844 99 S HN 0.694 nan 8.310 nan 0.000 0.459 100 Q N 0.064 119.853 119.800 -0.018 0.000 2.167 100 Q HA 0.053 4.394 4.340 0.000 0.000 0.202 100 Q C 1.896 177.889 176.000 -0.011 0.000 0.970 100 Q CA 1.130 56.925 55.803 -0.014 0.000 0.855 100 Q CB -0.201 28.528 28.738 -0.016 0.000 0.911 100 Q HN 0.517 nan 8.270 nan 0.000 0.438 101 L N 0.308 121.525 121.223 -0.010 0.000 2.599 101 L HA -0.019 4.321 4.340 0.000 0.000 0.230 101 L C 0.143 177.010 176.870 -0.004 0.000 1.141 101 L CA 0.198 55.035 54.840 -0.005 0.000 0.877 101 L CB -0.095 41.962 42.059 -0.003 0.000 1.009 101 L HN 0.269 nan 8.230 nan 0.000 0.447 102 Q N -0.902 118.894 119.800 -0.007 0.000 2.487 102 Q HA -0.168 4.172 4.340 0.000 0.000 0.279 102 Q C -0.188 175.809 176.000 -0.005 0.000 1.228 102 Q CA -0.036 55.763 55.803 -0.006 0.000 0.873 102 Q CB -2.045 26.691 28.738 -0.004 0.000 1.260 102 Q HN 0.234 nan 8.270 nan 0.000 0.471 103 V N 1.191 121.101 119.914 -0.006 0.000 2.485 103 V HA -0.055 4.065 4.120 0.000 0.000 0.287 103 V C 1.393 177.479 176.094 -0.013 0.000 1.022 103 V CA 0.941 63.237 62.300 -0.006 0.000 1.067 103 V CB 1.107 32.926 31.823 -0.007 0.000 0.967 103 V HN 0.306 nan 8.190 nan 0.000 0.479 104 E N 2.851 123.044 120.200 -0.012 0.000 2.485 104 E HA 0.195 4.546 4.350 0.000 0.000 0.213 104 E C -0.126 176.453 176.600 -0.036 0.000 0.923 104 E CA 0.108 56.497 56.400 -0.018 0.000 1.054 104 E CB 0.704 30.399 29.700 -0.007 0.000 1.077 104 E HN 0.697 nan 8.360 nan 0.000 0.509 105 N N 0.572 119.243 118.700 -0.048 0.000 2.287 105 N HA 0.394 5.134 4.740 0.000 0.000 0.289 105 N C -0.884 174.505 175.510 -0.202 0.000 1.066 105 N CA -0.317 52.654 53.050 -0.132 0.000 0.841 105 N CB 2.506 40.943 38.487 -0.083 0.000 1.599 105 N HN -0.095 nan 8.380 nan 0.000 0.476 106 I N 1.973 122.347 120.570 -0.326 0.000 2.465 106 I HA 0.305 4.475 4.170 0.000 0.000 0.291 106 I C -0.569 175.281 176.117 -0.444 0.000 1.014 106 I CA -0.624 60.525 61.300 -0.252 0.000 1.093 106 I CB 1.570 39.501 38.000 -0.115 0.000 1.267 106 I HN 0.274 nan 8.210 nan 0.000 0.431 107 H N 6.144 125.210 119.070 -0.008 0.000 2.538 107 H HA 0.636 5.192 4.556 0.000 0.000 0.353 107 H C -1.271 174.046 175.328 -0.020 0.000 1.109 107 H CA -0.814 55.227 56.048 -0.012 0.000 1.192 107 H CB 2.974 32.730 29.762 -0.010 0.000 1.555 107 H HN 0.322 nan 8.280 nan 0.000 0.518 108 L N 1.537 122.805 121.223 0.075 0.000 2.455 108 L HA 0.522 4.862 4.340 0.000 0.000 0.264 108 L C -0.960 175.922 176.870 0.021 0.000 0.968 108 L CA -0.235 54.617 54.840 0.020 0.000 0.827 108 L CB 2.305 44.349 42.059 -0.025 0.000 1.317 108 L HN 0.517 nan 8.230 nan 0.000 0.407 109 S N 4.571 120.278 115.700 0.013 0.000 2.548 109 S HA 0.878 5.348 4.470 0.000 0.000 0.286 109 S C -1.100 173.505 174.600 0.008 0.000 1.098 109 S CA -0.534 57.675 58.200 0.014 0.000 0.930 109 S CB 1.050 64.261 63.200 0.018 0.000 1.070 109 S HN 0.596 nan 8.310 nan 0.000 0.480 110 I N 2.171 122.751 120.570 0.016 0.000 2.647 110 I HA 0.584 4.754 4.170 0.000 0.000 0.295 110 I C -0.527 175.607 176.117 0.029 0.000 1.078 110 I CA -0.522 60.790 61.300 0.019 0.000 1.048 110 I CB 2.371 40.380 38.000 0.015 0.000 1.239 110 I HN 0.565 nan 8.210 nan 0.000 0.421 111 S N 3.458 119.179 115.700 0.036 0.000 2.541 111 S HA 0.647 5.117 4.470 0.000 0.000 0.271 111 S C -2.102 172.532 174.600 0.056 0.000 1.133 111 S CA -0.629 57.596 58.200 0.042 0.000 0.876 111 S CB 1.576 64.800 63.200 0.039 0.000 1.105 111 S HN 0.748 nan 8.310 nan 0.000 0.470 112 D N 1.246 121.679 120.400 0.055 0.000 2.581 112 D HA 0.675 5.315 4.640 0.000 0.000 0.232 112 D C -0.318 176.020 176.300 0.062 0.000 1.143 112 D CA -0.551 53.491 54.000 0.070 0.000 0.881 112 D CB 1.359 42.196 40.800 0.062 0.000 1.500 112 D HN 0.564 nan 8.370 nan 0.000 0.458 113 E N 0.054 120.301 120.200 0.079 0.000 2.504 113 E HA 0.405 4.755 4.350 0.000 0.000 0.235 113 E C 1.098 177.700 176.600 0.003 0.000 0.827 113 E CA -0.938 55.495 56.400 0.055 0.000 0.903 113 E CB 1.028 30.783 29.700 0.091 0.000 1.622 113 E HN 0.269 nan 8.360 nan 0.000 0.392 114 R N -0.717 119.753 120.500 -0.051 0.000 2.096 114 R HA -0.184 4.156 4.340 0.000 0.000 0.240 114 R C 1.310 177.387 176.300 -0.371 0.000 1.139 114 R CA 2.281 58.238 56.100 -0.237 0.000 0.952 114 R CB -0.416 29.674 30.300 -0.350 0.000 0.854 114 R HN 0.677 nan 8.270 nan 0.000 0.436 115 H N -2.960 116.032 119.070 -0.129 0.000 2.654 115 H HA 0.207 4.763 4.556 0.000 0.000 0.264 115 H C -0.546 174.406 175.328 -0.626 0.000 0.954 115 H CA 0.206 56.010 56.048 -0.406 0.000 1.199 115 H CB 0.594 30.003 29.762 -0.589 0.000 1.446 115 H HN 0.110 nan 8.280 nan 0.000 0.516 116 Y N -0.301 120.071 120.300 0.120 0.000 2.477 116 Y HA 0.641 5.191 4.550 0.000 0.000 0.347 116 Y C -0.190 175.751 175.900 0.067 0.000 0.981 116 Y CA -1.319 56.835 58.100 0.091 0.000 1.033 116 Y CB 1.781 40.292 38.460 0.084 0.000 1.245 116 Y HN 0.035 nan 8.280 nan 0.000 0.455 120 T N 0.606 115.152 114.554 -0.014 0.000 2.893 120 T HA 0.679 5.029 4.350 0.000 0.000 0.293 120 T C -1.069 173.623 174.700 -0.014 0.000 1.027 120 T CA -0.473 61.617 62.100 -0.016 0.000 0.988 120 T CB 1.703 70.567 68.868 -0.008 0.000 1.043 120 T HN 1.055 nan 8.240 nan 0.000 0.461 121 V N 3.492 123.395 119.914 -0.018 0.000 2.709 121 V HA 0.603 4.723 4.120 0.000 0.000 0.308 121 V C -0.777 175.329 176.094 0.019 0.000 1.062 121 V CA -0.780 61.518 62.300 -0.003 0.000 0.901 121 V CB 1.862 33.662 31.823 -0.038 0.000 1.003 121 V HN 0.771 nan 8.190 nan 0.000 0.425 122 I N 5.154 125.763 120.570 0.065 0.000 2.465 122 I HA 0.513 4.683 4.170 0.000 0.000 0.291 122 I C -0.898 175.284 176.117 0.107 0.000 1.014 122 I CA -0.561 60.786 61.300 0.079 0.000 1.093 122 I CB 2.014 40.064 38.000 0.084 0.000 1.267 122 I HN 0.314 nan 8.210 nan 0.000 0.431 123 L N 6.217 127.482 121.223 0.069 0.000 2.307 123 L HA 0.561 4.901 4.340 0.000 0.000 0.284 123 L C -0.321 176.587 176.870 0.064 0.000 1.023 123 L CA -0.533 54.339 54.840 0.053 0.000 0.810 123 L CB 1.604 43.681 42.059 0.029 0.000 1.231 123 L HN 0.653 nan 8.230 nan 0.000 0.423 124 E N 2.818 123.058 120.200 0.066 0.000 2.343 124 E HA 0.680 5.030 4.350 0.000 0.000 0.270 124 E C -1.190 175.431 176.600 0.034 0.000 0.895 124 E CA -1.165 55.273 56.400 0.062 0.000 0.767 124 E CB 2.314 32.078 29.700 0.106 0.000 1.248 124 E HN 0.621 nan 8.360 nan 0.000 0.440 125 R N 0.000 120.516 120.500 0.026 0.000 2.786 125 R HA 0.000 4.340 4.340 0.000 0.000 0.208 125 R CA 0.000 56.109 56.100 0.015 0.000 0.921 125 R CB 0.000 30.305 30.300 0.009 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535