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 3n1t_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEETIFSKII RREIPSDIVY QDDLVTAFRD ISPQAPTHIL IIPNILIPTV DATA SEQUENCE NDVSAEHEQA LGRMITVAAK IAEQEGIAED GYRLIMNTNR HGGQEVYHIA DATA SEQUENCE MHLLGGRPLG PMLAHKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 E N 1.538 121.735 120.200 -0.006 0.000 2.283 3 E HA 0.503 4.846 4.350 -0.012 0.000 0.267 3 E C -0.583 176.034 176.600 0.029 0.000 1.045 3 E CA -0.690 55.716 56.400 0.010 0.000 0.884 3 E CB 1.159 30.863 29.700 0.007 0.000 1.106 3 E HN 0.599 nan 8.360 nan 0.000 0.408 4 E N 0.937 121.161 120.200 0.040 0.000 2.390 4 E HA 0.086 4.429 4.350 -0.012 0.000 0.261 4 E C 0.031 176.663 176.600 0.053 0.000 1.076 4 E CA 0.013 56.455 56.400 0.069 0.000 0.905 4 E CB 0.970 30.714 29.700 0.074 0.000 0.984 4 E HN 0.644 nan 8.360 nan 0.000 0.427 5 T N -1.765 112.825 114.554 0.060 0.000 2.923 5 T HA 0.274 4.617 4.350 -0.012 0.000 0.281 5 T C 1.390 176.093 174.700 0.005 0.000 0.995 5 T CA -0.738 61.346 62.100 -0.026 0.000 0.985 5 T CB 0.427 69.177 68.868 -0.196 0.000 1.114 5 T HN 0.456 nan 8.240 nan 0.000 0.548 6 I N -1.024 119.537 120.570 -0.015 0.000 2.530 6 I HA -0.047 4.117 4.170 -0.012 0.000 0.257 6 I C 1.840 178.048 176.117 0.151 0.000 1.179 6 I CA 1.171 62.504 61.300 0.055 0.000 1.440 6 I CB -0.968 37.075 38.000 0.072 0.000 1.087 6 I HN 0.359 nan 8.210 nan 0.000 0.440 7 F N 1.548 121.440 119.950 -0.096 0.000 2.216 7 F HA -0.144 4.375 4.527 -0.013 0.000 0.300 7 F C 2.712 178.419 175.800 -0.156 0.000 1.085 7 F CA 0.809 58.697 58.000 -0.187 0.000 1.326 7 F CB -1.338 37.473 39.000 -0.315 0.000 1.027 7 F HN 0.075 nan 8.300 nan 0.000 0.497 8 S N -0.167 115.619 115.700 0.145 0.000 2.368 8 S HA -0.176 4.287 4.470 -0.012 0.000 0.225 8 S C 1.984 176.611 174.600 0.045 0.000 1.030 8 S CA 1.211 59.480 58.200 0.116 0.000 0.999 8 S CB -0.084 63.196 63.200 0.134 0.000 0.844 8 S HN 0.170 nan 8.310 nan 0.000 0.459 9 K N 1.424 121.836 120.400 0.020 0.000 2.155 9 K HA 0.178 4.491 4.320 -0.012 0.000 0.203 9 K C 1.721 178.282 176.600 -0.066 0.000 1.052 9 K CA 0.693 56.970 56.287 -0.016 0.000 0.948 9 K CB -0.541 31.950 32.500 -0.016 0.000 0.728 9 K HN 0.361 nan 8.250 nan 0.000 0.448 10 I N 0.261 120.757 120.570 -0.123 0.000 2.142 10 I HA -0.285 3.878 4.170 -0.012 0.000 0.240 10 I C 1.993 178.013 176.117 -0.160 0.000 1.078 10 I CA 1.286 62.437 61.300 -0.249 0.000 1.343 10 I CB -0.285 37.360 38.000 -0.591 0.000 1.046 10 I HN 0.027 nan 8.210 nan 0.000 0.405 11 I N 0.442 120.956 120.570 -0.094 0.000 2.163 11 I HA -0.299 3.864 4.170 -0.012 0.000 0.243 11 I C 2.363 178.470 176.117 -0.016 0.000 1.085 11 I CA 1.584 62.870 61.300 -0.024 0.000 1.347 11 I CB -0.382 37.641 38.000 0.038 0.000 1.044 11 I HN 0.136 nan 8.210 nan 0.000 0.408 12 R N 0.738 121.232 120.500 -0.010 0.000 2.339 12 R HA 0.071 4.404 4.340 -0.012 0.000 0.199 12 R C 0.220 176.507 176.300 -0.023 0.000 1.018 12 R CA 0.078 56.174 56.100 -0.007 0.000 1.036 12 R CB -0.113 30.190 30.300 0.005 0.000 0.899 12 R HN 0.284 nan 8.270 nan 0.000 0.473 13 R N 0.117 120.591 120.500 -0.043 0.000 3.525 13 R HA -0.204 4.129 4.340 -0.012 0.000 0.276 13 R C -0.175 176.101 176.300 -0.040 0.000 1.116 13 R CA 0.823 56.894 56.100 -0.049 0.000 0.745 13 R CB -1.643 28.633 30.300 -0.040 0.000 1.185 13 R HN 0.465 nan 8.270 nan 0.000 0.454 14 E N 0.137 120.315 120.200 -0.037 0.000 2.479 14 E HA 0.189 4.532 4.350 -0.012 0.000 0.193 14 E C 0.689 177.269 176.600 -0.033 0.000 1.049 14 E CA 0.358 56.742 56.400 -0.027 0.000 0.870 14 E CB 0.475 30.165 29.700 -0.017 0.000 0.944 14 E HN 0.354 nan 8.360 nan 0.000 0.492 15 I N 1.013 121.554 120.570 -0.048 0.000 2.802 15 I HA 0.295 4.458 4.170 -0.012 0.000 0.298 15 I C -2.703 173.375 176.117 -0.065 0.000 1.176 15 I CA -2.741 58.527 61.300 -0.053 0.000 1.025 15 I CB 2.221 40.182 38.000 -0.064 0.000 1.243 15 I HN -0.229 nan 8.210 nan 0.000 0.424 16 P HA 0.207 nan 4.420 nan 0.000 0.265 16 P C -1.261 175.990 177.300 -0.083 0.000 1.193 16 P CA 0.140 63.205 63.100 -0.058 0.000 0.765 16 P CB 0.628 32.302 31.700 -0.043 0.000 0.823 17 S N 0.413 116.063 115.700 -0.084 0.000 2.611 17 S HA 0.512 4.975 4.470 -0.012 0.000 0.268 17 S C -1.758 172.799 174.600 -0.071 0.000 1.156 17 S CA -0.862 57.272 58.200 -0.109 0.000 0.817 17 S CB 1.653 64.746 63.200 -0.179 0.000 1.122 17 S HN 0.295 nan 8.310 nan 0.000 0.466 18 D N 1.121 121.486 120.400 -0.058 0.000 2.408 18 D HA 0.410 5.043 4.640 -0.012 0.000 0.261 18 D C -0.767 175.539 176.300 0.009 0.000 1.190 18 D CA -0.441 53.547 54.000 -0.021 0.000 0.910 18 D CB 0.345 41.141 40.800 -0.007 0.000 1.097 18 D HN 0.508 nan 8.370 nan 0.000 0.522 19 I N 3.888 124.460 120.570 0.004 0.000 2.471 19 I HA 0.001 4.164 4.170 -0.012 0.000 0.286 19 I C 1.760 177.911 176.117 0.057 0.000 1.079 19 I CA -0.002 61.327 61.300 0.050 0.000 1.398 19 I CB 1.054 39.065 38.000 0.018 0.000 1.403 19 I HN 0.262 nan 8.210 nan 0.000 0.530 20 V N 8.828 128.797 119.914 0.092 0.000 2.591 20 V HA -0.030 4.084 4.120 -0.012 0.000 0.249 20 V C -0.206 175.972 176.094 0.140 0.000 1.053 20 V CA 1.219 63.569 62.300 0.082 0.000 1.068 20 V CB -0.124 31.731 31.823 0.054 0.000 0.689 20 V HN 0.729 nan 8.190 nan 0.000 0.462 21 Y N 0.265 120.562 120.300 -0.005 0.000 2.521 21 Y HA 0.584 5.127 4.550 -0.011 0.000 0.328 21 Y C -0.904 174.996 175.900 0.000 0.000 1.151 21 Y CA -1.006 57.088 58.100 -0.011 0.000 1.054 21 Y CB 1.204 39.648 38.460 -0.026 0.000 1.338 21 Y HN 0.287 nan 8.280 nan 0.000 0.453 22 Q N 4.508 124.048 119.800 -0.433 0.000 2.320 22 Q HA 0.454 4.787 4.340 -0.012 0.000 0.272 22 Q C -2.018 173.743 176.000 -0.399 0.000 1.023 22 Q CA -0.636 55.048 55.803 -0.198 0.000 0.855 22 Q CB 2.128 30.820 28.738 -0.075 0.000 1.367 22 Q HN 0.826 nan 8.270 nan 0.000 0.406 23 D N 0.918 121.263 120.400 -0.092 0.000 2.846 23 D HA 0.251 4.884 4.640 -0.012 0.000 0.273 23 D C 0.008 176.324 176.300 0.026 0.000 1.145 23 D CA -0.253 53.714 54.000 -0.054 0.000 1.091 23 D CB 0.199 41.028 40.800 0.049 0.000 1.364 23 D HN 0.390 nan 8.370 nan 0.000 0.613 24 D N -1.093 119.330 120.400 0.039 0.000 2.178 24 D HA -0.043 4.590 4.640 -0.012 0.000 0.201 24 D C 1.512 177.850 176.300 0.064 0.000 0.980 24 D CA 0.982 55.008 54.000 0.043 0.000 0.842 24 D CB 0.139 40.963 40.800 0.040 0.000 0.948 24 D HN 0.131 nan 8.370 nan 0.000 0.472 25 L N -0.769 120.507 121.223 0.088 0.000 2.467 25 L HA 0.245 4.578 4.340 -0.012 0.000 0.213 25 L C 0.500 177.434 176.870 0.108 0.000 1.053 25 L CA 0.332 55.228 54.840 0.093 0.000 0.847 25 L CB 0.385 42.497 42.059 0.089 0.000 1.075 25 L HN -0.190 nan 8.230 nan 0.000 0.479 26 V N -1.465 118.533 119.914 0.139 0.000 3.078 26 V HA 0.671 4.784 4.120 -0.012 0.000 0.311 26 V C -1.008 175.192 176.094 0.177 0.000 1.138 26 V CA -0.249 62.136 62.300 0.141 0.000 1.007 26 V CB 2.508 34.393 31.823 0.104 0.000 1.045 26 V HN 0.215 nan 8.190 nan 0.000 0.432 27 T N 3.689 118.327 114.554 0.140 0.000 2.893 27 T HA 0.851 5.194 4.350 -0.012 0.000 0.293 27 T C -0.774 173.983 174.700 0.096 0.000 1.027 27 T CA -0.059 62.136 62.100 0.158 0.000 0.988 27 T CB 1.607 70.561 68.868 0.143 0.000 1.043 27 T HN 1.170 nan 8.240 nan 0.000 0.461 28 A N 2.706 125.599 122.820 0.121 0.000 2.386 28 A HA 1.005 5.318 4.320 -0.012 0.000 0.311 28 A C -1.276 176.336 177.584 0.047 0.000 1.068 28 A CA -0.870 51.123 52.037 -0.074 0.000 0.743 28 A CB 0.866 19.830 19.000 -0.059 0.000 1.258 28 A HN 0.888 nan 8.150 nan 0.000 0.429 29 F N -1.158 118.708 119.950 -0.140 0.000 2.719 29 F HA 0.668 5.188 4.527 -0.011 0.000 0.309 29 F C -0.403 175.305 175.800 -0.153 0.000 1.138 29 F CA -1.189 56.727 58.000 -0.140 0.000 0.943 29 F CB 1.052 39.946 39.000 -0.178 0.000 1.304 29 F HN 0.574 nan 8.300 nan 0.000 0.445 30 R N 1.624 122.160 120.500 0.060 0.000 2.590 30 R HA 0.092 4.425 4.340 -0.012 0.000 0.274 30 R C -0.301 175.973 176.300 -0.042 0.000 1.061 30 R CA -0.344 55.738 56.100 -0.030 0.000 1.081 30 R CB 0.305 30.606 30.300 0.003 0.000 0.984 30 R HN 0.705 nan 8.270 nan 0.000 0.448 31 D N 2.290 122.556 120.400 -0.224 0.000 2.399 31 D HA -0.062 4.571 4.640 -0.012 0.000 0.241 31 D C 0.968 177.199 176.300 -0.116 0.000 1.133 31 D CA 0.127 53.956 54.000 -0.284 0.000 0.890 31 D CB 0.955 41.258 40.800 -0.828 0.000 1.201 31 D HN 0.485 nan 8.370 nan 0.000 0.432 32 I N 1.536 122.089 120.570 -0.029 0.000 2.676 32 I HA -0.144 4.019 4.170 -0.012 0.000 0.259 32 I C 0.306 176.422 176.117 -0.002 0.000 1.194 32 I CA 0.794 62.098 61.300 0.007 0.000 1.473 32 I CB 0.259 38.285 38.000 0.044 0.000 1.096 32 I HN 0.078 nan 8.210 nan 0.000 0.443 33 S N 1.858 117.545 115.700 -0.021 0.000 2.216 33 S HA 0.382 4.845 4.470 -0.012 0.000 0.156 33 S C -2.450 172.176 174.600 0.042 0.000 1.665 33 S CA -0.913 57.299 58.200 0.020 0.000 1.262 33 S CB 0.992 64.221 63.200 0.048 0.000 1.207 33 S HN 0.027 nan 8.310 nan 0.000 0.427 34 P HA 0.191 nan 4.420 nan 0.000 0.267 34 P C 0.123 177.592 177.300 0.281 0.000 1.205 34 P CA 0.021 63.231 63.100 0.184 0.000 0.765 34 P CB 0.499 32.263 31.700 0.106 0.000 0.828 35 Q N 1.087 121.167 119.800 0.467 0.000 2.282 35 Q HA 0.423 4.756 4.340 -0.012 0.000 0.206 35 Q C 0.234 176.255 176.000 0.033 0.000 0.878 35 Q CA -0.023 55.863 55.803 0.138 0.000 0.944 35 Q CB 0.660 29.419 28.738 0.036 0.000 1.100 35 Q HN 0.542 nan 8.270 nan 0.000 0.509 36 A N 0.080 122.935 122.820 0.059 0.000 2.602 36 A HA 0.481 4.794 4.320 -0.012 0.000 0.290 36 A C -2.407 175.214 177.584 0.063 0.000 1.114 36 A CA -1.171 50.883 52.037 0.028 0.000 0.683 36 A CB 0.609 19.597 19.000 -0.021 0.000 1.281 36 A HN -0.187 nan 8.150 nan 0.000 0.416 37 P HA -0.037 nan 4.420 nan 0.000 0.216 37 P C 0.468 177.796 177.300 0.047 0.000 1.150 37 P CA 1.582 64.706 63.100 0.040 0.000 0.843 37 P CB 0.128 31.844 31.700 0.027 0.000 0.787 38 T N -0.294 114.288 114.554 0.048 0.000 2.758 38 T HA 0.283 4.626 4.350 -0.012 0.000 0.285 38 T C -0.773 173.994 174.700 0.110 0.000 0.981 38 T CA -0.307 61.824 62.100 0.051 0.000 0.965 38 T CB 0.239 69.115 68.868 0.013 0.000 0.927 38 T HN 0.119 nan 8.240 nan 0.000 0.448 39 H N 3.742 122.806 119.070 -0.011 0.000 3.162 39 H HA 0.500 5.050 4.556 -0.010 0.000 0.309 39 H C -1.241 174.058 175.328 -0.047 0.000 1.156 39 H CA -0.596 55.450 56.048 -0.003 0.000 1.586 39 H CB 0.332 30.110 29.762 0.028 0.000 1.740 39 H HN 0.472 nan 8.280 nan 0.000 0.525 40 I N 5.779 126.416 120.570 0.112 0.000 2.465 40 I HA 0.230 4.393 4.170 -0.012 0.000 0.291 40 I C -0.520 175.470 176.117 -0.213 0.000 1.014 40 I CA -0.860 60.376 61.300 -0.106 0.000 1.093 40 I CB 2.271 40.206 38.000 -0.109 0.000 1.267 40 I HN 0.397 nan 8.210 nan 0.000 0.431 41 L N 6.680 127.593 121.223 -0.517 0.000 2.312 41 L HA 0.501 4.834 4.340 -0.012 0.000 0.281 41 L C -0.804 175.677 176.870 -0.649 0.000 1.070 41 L CA -0.650 53.779 54.840 -0.685 0.000 0.805 41 L CB 1.221 42.629 42.059 -1.085 0.000 1.174 41 L HN 0.406 nan 8.230 nan 0.000 0.434 42 I N 4.823 125.151 120.570 -0.404 0.000 2.389 42 I HA 0.476 4.639 4.170 -0.012 0.000 0.288 42 I C -0.127 175.881 176.117 -0.182 0.000 0.999 42 I CA -0.209 60.934 61.300 -0.263 0.000 1.129 42 I CB 1.662 39.555 38.000 -0.178 0.000 1.288 42 I HN 0.429 nan 8.210 nan 0.000 0.444 43 I N 4.647 125.150 120.570 -0.113 0.000 2.865 43 I HA 0.784 4.947 4.170 -0.012 0.000 0.302 43 I C -2.867 173.321 176.117 0.118 0.000 1.140 43 I CA -2.354 58.959 61.300 0.022 0.000 1.021 43 I CB 2.943 40.933 38.000 -0.017 0.000 1.233 43 I HN 0.224 nan 8.210 nan 0.000 0.427 44 P HA 0.238 nan 4.420 nan 0.000 0.277 44 P C -0.710 176.743 177.300 0.255 0.000 1.240 44 P CA -0.138 63.066 63.100 0.173 0.000 0.798 44 P CB 0.917 32.671 31.700 0.090 0.000 0.979 45 N N 0.381 119.182 118.700 0.168 0.000 2.494 45 N HA 0.034 4.767 4.740 -0.012 0.000 0.182 45 N C 0.839 176.450 175.510 0.167 0.000 1.076 45 N CA -0.036 53.112 53.050 0.164 0.000 0.908 45 N CB 0.084 38.637 38.487 0.109 0.000 0.967 45 N HN 0.458 nan 8.380 nan 0.000 0.449 46 I N 1.615 122.257 120.570 0.120 0.000 2.385 46 I HA 0.140 4.303 4.170 -0.012 0.000 0.294 46 I C -0.483 175.585 176.117 -0.082 0.000 0.988 46 I CA -0.793 60.536 61.300 0.049 0.000 1.265 46 I CB 1.032 39.049 38.000 0.028 0.000 1.388 46 I HN -0.120 nan 8.210 nan 0.000 0.480 47 L N 8.997 130.160 121.223 -0.101 0.000 2.597 47 L HA 0.261 4.594 4.340 -0.012 0.000 0.271 47 L C -0.862 175.813 176.870 -0.324 0.000 1.157 47 L CA 0.871 55.515 54.840 -0.326 0.000 0.928 47 L CB -0.282 41.721 42.059 -0.093 0.000 1.216 47 L HN 0.404 nan 8.230 nan 0.000 0.481 48 I N 8.126 128.409 120.570 -0.477 0.000 2.420 48 I HA 0.277 4.440 4.170 -0.012 0.000 0.282 48 I C -1.666 174.334 176.117 -0.196 0.000 1.019 48 I CA -1.625 59.501 61.300 -0.291 0.000 1.130 48 I CB 1.565 39.362 38.000 -0.338 0.000 1.262 48 I HN 0.472 nan 8.210 nan 0.000 0.454 49 P HA -0.066 nan 4.420 nan 0.000 0.215 49 P C 0.242 177.612 177.300 0.117 0.000 1.153 49 P CA 1.373 64.491 63.100 0.031 0.000 0.853 49 P CB 0.294 32.002 31.700 0.014 0.000 0.788 50 T N -2.600 111.993 114.554 0.066 0.000 2.868 50 T HA 0.203 4.546 4.350 -0.012 0.000 0.306 50 T C 0.966 175.694 174.700 0.046 0.000 1.224 50 T CA -0.617 61.541 62.100 0.096 0.000 1.012 50 T CB 1.763 70.698 68.868 0.112 0.000 1.221 50 T HN -0.452 nan 8.240 nan 0.000 0.499 51 V N 2.241 122.188 119.914 0.055 0.000 2.568 51 V HA -0.170 3.943 4.120 -0.012 0.000 0.253 51 V C 2.032 178.150 176.094 0.040 0.000 1.072 51 V CA 1.950 64.275 62.300 0.042 0.000 1.084 51 V CB -0.829 31.023 31.823 0.048 0.000 0.676 51 V HN 0.778 nan 8.190 nan 0.000 0.469 52 N N 0.168 118.891 118.700 0.040 0.000 2.443 52 N HA -0.136 4.597 4.740 -0.012 0.000 0.184 52 N C 0.986 176.517 175.510 0.034 0.000 1.037 52 N CA 1.002 54.071 53.050 0.032 0.000 0.896 52 N CB -0.050 38.450 38.487 0.023 0.000 0.959 52 N HN 0.540 nan 8.380 nan 0.000 0.442 53 D N 0.658 121.079 120.400 0.035 0.000 2.339 53 D HA 0.000 4.633 4.640 -0.012 0.000 0.217 53 D C 0.470 176.832 176.300 0.103 0.000 1.050 53 D CA 0.122 54.150 54.000 0.046 0.000 0.856 53 D CB 0.249 41.059 40.800 0.017 0.000 0.922 53 D HN 0.115 nan 8.370 nan 0.000 0.518 54 V N -0.674 119.305 119.914 0.107 0.000 2.811 54 V HA 0.450 4.563 4.120 -0.012 0.000 0.302 54 V C 0.293 176.527 176.094 0.234 0.000 1.063 54 V CA -0.364 62.081 62.300 0.242 0.000 1.088 54 V CB 1.402 33.313 31.823 0.147 0.000 0.982 54 V HN -0.124 nan 8.190 nan 0.000 0.485 55 S N 2.147 118.008 115.700 0.269 0.000 2.704 55 S HA 0.791 5.254 4.470 -0.012 0.000 0.296 55 S C 1.186 175.745 174.600 -0.068 0.000 1.138 55 S CA -0.211 57.981 58.200 -0.014 0.000 0.875 55 S CB 1.531 64.640 63.200 -0.153 0.000 1.151 55 S HN 1.404 nan 8.310 nan 0.000 0.500 56 A N 1.436 124.215 122.820 -0.068 0.000 1.903 56 A HA -0.249 4.064 4.320 -0.012 0.000 0.219 56 A C 1.865 179.398 177.584 -0.085 0.000 1.191 56 A CA 2.390 54.395 52.037 -0.052 0.000 0.638 56 A CB -1.205 17.770 19.000 -0.042 0.000 0.823 56 A HN 0.965 nan 8.150 nan 0.000 0.451 57 E N -0.750 119.339 120.200 -0.184 0.000 2.333 57 E HA -0.236 4.107 4.350 -0.012 0.000 0.198 57 E C 1.252 177.773 176.600 -0.131 0.000 1.007 57 E CA 1.510 57.802 56.400 -0.180 0.000 0.845 57 E CB -0.639 28.926 29.700 -0.226 0.000 0.766 57 E HN 0.882 nan 8.360 nan 0.000 0.507 58 H N 0.240 119.318 119.070 0.012 0.000 2.539 58 H HA 0.145 4.695 4.556 -0.011 0.000 0.267 58 H C 1.265 176.604 175.328 0.018 0.000 0.982 58 H CA 0.288 56.345 56.048 0.016 0.000 1.146 58 H CB 0.337 30.107 29.762 0.014 0.000 1.382 58 H HN 0.270 nan 8.280 nan 0.000 0.577 59 E N 0.865 121.123 120.200 0.096 0.000 2.153 59 E HA -0.227 4.116 4.350 -0.012 0.000 0.194 59 E C 1.865 178.500 176.600 0.059 0.000 0.988 59 E CA 0.798 57.239 56.400 0.069 0.000 0.811 59 E CB 0.131 29.854 29.700 0.039 0.000 0.746 59 E HN 0.408 nan 8.360 nan 0.000 0.466 60 Q N 0.576 120.409 119.800 0.056 0.000 2.050 60 Q HA -0.148 4.185 4.340 -0.012 0.000 0.202 60 Q C 2.024 178.058 176.000 0.056 0.000 0.980 60 Q CA 1.803 57.636 55.803 0.049 0.000 0.840 60 Q CB -0.193 28.571 28.738 0.044 0.000 0.898 60 Q HN 0.271 nan 8.270 nan 0.000 0.424 61 A N -0.044 122.820 122.820 0.074 0.000 1.902 61 A HA -0.151 4.163 4.320 -0.012 0.000 0.217 61 A C 2.039 179.656 177.584 0.056 0.000 1.181 61 A CA 1.341 53.421 52.037 0.071 0.000 0.623 61 A CB -0.763 18.289 19.000 0.087 0.000 0.818 61 A HN 0.435 nan 8.150 nan 0.000 0.443 62 L N -0.676 120.585 121.223 0.063 0.000 2.046 62 L HA -0.125 4.208 4.340 -0.012 0.000 0.208 62 L C 2.854 179.743 176.870 0.032 0.000 1.077 62 L CA 1.152 56.020 54.840 0.046 0.000 0.747 62 L CB -0.880 41.213 42.059 0.057 0.000 0.896 62 L HN 0.477 nan 8.230 nan 0.000 0.432 63 G N -0.206 108.614 108.800 0.033 0.000 2.421 63 G HA2 -0.324 3.629 3.960 -0.012 0.000 0.216 63 G HA3 -0.324 3.629 3.960 -0.012 0.000 0.216 63 G C 1.676 176.582 174.900 0.010 0.000 1.171 63 G CA 0.797 45.910 45.100 0.022 0.000 0.775 63 G HN 0.177 nan 8.290 nan 0.000 0.543 64 R N 0.318 120.827 120.500 0.015 0.000 2.117 64 R HA -0.001 4.332 4.340 -0.012 0.000 0.243 64 R C 2.595 178.874 176.300 -0.035 0.000 1.143 64 R CA 1.660 57.760 56.100 -0.000 0.000 0.968 64 R CB -0.586 29.732 30.300 0.031 0.000 0.863 64 R HN 0.448 nan 8.270 nan 0.000 0.444 65 M N -0.746 118.843 119.600 -0.019 0.000 2.108 65 M HA -0.170 4.303 4.480 -0.012 0.000 0.261 65 M C 2.046 178.310 176.300 -0.061 0.000 1.066 65 M CA 1.766 57.040 55.300 -0.043 0.000 1.107 65 M CB -0.291 32.300 32.600 -0.015 0.000 1.356 65 M HN 0.141 nan 8.290 nan 0.000 0.406 66 I N -0.477 120.075 120.570 -0.031 0.000 2.333 66 I HA -0.207 3.956 4.170 -0.012 0.000 0.246 66 I C 2.689 178.783 176.117 -0.040 0.000 1.106 66 I CA 1.600 62.888 61.300 -0.020 0.000 1.411 66 I CB -0.700 37.305 38.000 0.009 0.000 1.082 66 I HN 0.426 nan 8.210 nan 0.000 0.420 67 T N -1.230 113.296 114.554 -0.047 0.000 2.821 67 T HA -0.088 4.255 4.350 -0.012 0.000 0.267 67 T C 1.865 176.487 174.700 -0.130 0.000 1.046 67 T CA 1.069 63.134 62.100 -0.058 0.000 1.139 67 T CB -0.838 68.008 68.868 -0.037 0.000 0.871 67 T HN 0.111 nan 8.240 nan 0.000 0.454 68 V N 2.354 122.145 119.914 -0.206 0.000 2.307 68 V HA -0.055 4.058 4.120 -0.012 0.000 0.245 68 V C 3.304 179.210 176.094 -0.314 0.000 1.045 68 V CA 1.574 63.637 62.300 -0.395 0.000 1.024 68 V CB -1.520 29.950 31.823 -0.588 0.000 0.651 68 V HN 0.690 nan 8.190 nan 0.000 0.449 69 A N 0.178 122.869 122.820 -0.216 0.000 1.927 69 A HA -0.260 4.053 4.320 -0.012 0.000 0.220 69 A C 2.422 179.861 177.584 -0.242 0.000 1.185 69 A CA 2.564 54.482 52.037 -0.199 0.000 0.639 69 A CB -0.897 18.035 19.000 -0.113 0.000 0.820 69 A HN 0.618 nan 8.150 nan 0.000 0.451 70 A N -0.717 122.008 122.820 -0.158 0.000 1.933 70 A HA -0.150 4.163 4.320 -0.012 0.000 0.218 70 A C 2.142 179.636 177.584 -0.149 0.000 1.175 70 A CA 1.766 53.728 52.037 -0.124 0.000 0.628 70 A CB -0.391 18.606 19.000 -0.006 0.000 0.814 70 A HN 0.548 nan 8.150 nan 0.000 0.444 71 K N -0.467 119.843 120.400 -0.151 0.000 2.025 71 K HA -0.044 4.269 4.320 -0.012 0.000 0.207 71 K C 1.853 178.371 176.600 -0.136 0.000 1.049 71 K CA 1.551 57.763 56.287 -0.125 0.000 0.933 71 K CB -0.371 32.043 32.500 -0.143 0.000 0.714 71 K HN 0.549 nan 8.250 nan 0.000 0.438 72 I N 1.028 121.485 120.570 -0.188 0.000 2.226 72 I HA -0.249 3.914 4.170 -0.012 0.000 0.245 72 I C 2.529 178.536 176.117 -0.184 0.000 1.100 72 I CA 0.960 62.163 61.300 -0.161 0.000 1.374 72 I CB -0.448 37.447 38.000 -0.176 0.000 1.057 72 I HN 0.123 nan 8.210 nan 0.000 0.413 73 A N 0.552 123.193 122.820 -0.299 0.000 1.908 73 A HA -0.279 4.034 4.320 -0.012 0.000 0.218 73 A C 2.363 179.829 177.584 -0.197 0.000 1.181 73 A CA 2.096 53.901 52.037 -0.386 0.000 0.627 73 A CB -0.643 17.818 19.000 -0.897 0.000 0.818 73 A HN 0.553 nan 8.150 nan 0.000 0.445 74 E N -0.353 119.764 120.200 -0.140 0.000 2.047 74 E HA -0.250 4.093 4.350 -0.012 0.000 0.191 74 E C 2.106 178.679 176.600 -0.044 0.000 0.987 74 E CA 1.285 57.649 56.400 -0.060 0.000 0.799 74 E CB -0.235 29.444 29.700 -0.037 0.000 0.752 74 E HN 0.742 nan 8.360 nan 0.000 0.449 75 Q N 0.181 119.952 119.800 -0.049 0.000 2.181 75 Q HA -0.153 4.180 4.340 -0.012 0.000 0.205 75 Q C 1.816 177.799 176.000 -0.028 0.000 0.980 75 Q CA 1.417 57.203 55.803 -0.028 0.000 0.862 75 Q CB 0.051 28.778 28.738 -0.018 0.000 0.905 75 Q HN 0.360 nan 8.270 nan 0.000 0.429 76 E N -0.876 119.295 120.200 -0.048 0.000 2.482 76 E HA -0.012 4.331 4.350 -0.012 0.000 0.196 76 E C 0.724 177.311 176.600 -0.023 0.000 1.047 76 E CA 0.430 56.807 56.400 -0.038 0.000 0.869 76 E CB 0.272 29.937 29.700 -0.057 0.000 0.836 76 E HN 0.518 nan 8.360 nan 0.000 0.520 77 G N 2.267 111.055 108.800 -0.020 0.000 2.160 77 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.251 77 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.251 77 G C 0.784 175.690 174.900 0.010 0.000 1.008 77 G CA 0.645 45.743 45.100 -0.002 0.000 0.724 77 G HN 0.476 nan 8.290 nan 0.000 0.514 78 I N -3.621 116.952 120.570 0.005 0.000 4.082 78 I HA 0.671 4.834 4.170 -0.012 0.000 0.337 78 I C 2.096 178.288 176.117 0.124 0.000 1.352 78 I CA 0.689 62.018 61.300 0.048 0.000 1.097 78 I CB 0.023 38.047 38.000 0.040 0.000 1.048 78 I HN 0.110 nan 8.210 nan 0.000 0.393 79 A N 2.938 125.814 122.820 0.093 0.000 1.902 79 A HA -0.222 4.091 4.320 -0.012 0.000 0.217 79 A C 2.417 180.114 177.584 0.188 0.000 1.181 79 A CA 2.145 54.305 52.037 0.206 0.000 0.623 79 A CB -0.644 18.418 19.000 0.103 0.000 0.818 79 A HN 0.725 nan 8.150 nan 0.000 0.443 80 E N -0.349 119.909 120.200 0.097 0.000 2.046 80 E HA -0.222 4.121 4.350 -0.012 0.000 0.190 80 E C 1.009 177.638 176.600 0.049 0.000 0.982 80 E CA 1.392 57.828 56.400 0.059 0.000 0.800 80 E CB -0.574 29.148 29.700 0.037 0.000 0.756 80 E HN 0.467 nan 8.360 nan 0.000 0.449 81 D N 1.290 121.724 120.400 0.056 0.000 2.117 81 D HA 0.073 4.706 4.640 -0.012 0.000 0.197 81 D C 1.112 177.434 176.300 0.036 0.000 0.987 81 D CA 1.814 55.839 54.000 0.041 0.000 0.829 81 D CB -0.085 40.741 40.800 0.043 0.000 0.961 81 D HN 0.448 nan 8.370 nan 0.000 0.460 82 G N -0.830 108.024 108.800 0.091 0.000 2.392 82 G HA2 0.250 4.203 3.960 -0.012 0.000 0.677 82 G HA3 0.250 4.203 3.960 -0.012 0.000 0.677 82 G C -1.468 173.509 174.900 0.129 0.000 1.334 82 G CA -0.488 44.618 45.100 0.011 0.000 0.961 82 G HN 0.246 nan 8.290 nan 0.000 0.616 83 Y N -2.681 117.607 120.300 -0.020 0.000 2.779 83 Y HA 0.874 5.417 4.550 -0.012 0.000 0.340 83 Y C -0.625 175.259 175.900 -0.027 0.000 1.252 83 Y CA -1.429 56.657 58.100 -0.024 0.000 1.072 83 Y CB 1.017 39.463 38.460 -0.024 0.000 1.343 83 Y HN 0.792 nan 8.280 nan 0.000 0.450 84 R N 1.029 121.613 120.500 0.139 0.000 2.670 84 R HA 0.764 5.097 4.340 -0.012 0.000 0.289 84 R C -2.114 174.269 176.300 0.139 0.000 0.965 84 R CA -0.934 55.201 56.100 0.060 0.000 0.899 84 R CB 1.486 31.787 30.300 0.001 0.000 1.173 84 R HN 0.658 nan 8.270 nan 0.000 0.456 85 L N 5.013 126.300 121.223 0.107 0.000 2.313 85 L HA 0.555 4.888 4.340 -0.012 0.000 0.283 85 L C -0.501 176.410 176.870 0.067 0.000 1.013 85 L CA -0.204 54.698 54.840 0.103 0.000 0.816 85 L CB 1.536 43.658 42.059 0.105 0.000 1.236 85 L HN 0.511 nan 8.230 nan 0.000 0.419 86 I N 3.546 124.170 120.570 0.089 0.000 2.582 86 I HA 0.545 4.708 4.170 -0.012 0.000 0.292 86 I C -0.628 175.578 176.117 0.147 0.000 1.066 86 I CA -0.505 60.833 61.300 0.063 0.000 1.053 86 I CB 2.206 40.190 38.000 -0.026 0.000 1.241 86 I HN 0.492 nan 8.210 nan 0.000 0.421 87 M N 5.255 124.919 119.600 0.107 0.000 2.395 87 M HA 0.452 4.925 4.480 -0.012 0.000 0.307 87 M C -1.138 175.216 176.300 0.089 0.000 1.091 87 M CA -0.706 54.678 55.300 0.140 0.000 0.919 87 M CB 2.195 34.854 32.600 0.098 0.000 1.662 87 M HN 0.407 nan 8.290 nan 0.000 0.440 88 N N 1.663 120.425 118.700 0.104 0.000 2.372 88 N HA 0.496 5.230 4.740 -0.012 0.000 0.291 88 N C -1.047 174.499 175.510 0.059 0.000 1.024 88 N CA -0.219 52.865 53.050 0.056 0.000 0.873 88 N CB 2.312 40.820 38.487 0.036 0.000 1.206 88 N HN 0.647 nan 8.380 nan 0.000 0.486 89 T N 1.165 115.751 114.554 0.053 0.000 2.881 89 T HA 0.429 4.772 4.350 -0.012 0.000 0.290 89 T C -0.072 174.671 174.700 0.072 0.000 1.000 89 T CA -0.328 61.811 62.100 0.066 0.000 0.978 89 T CB 0.565 69.475 68.868 0.071 0.000 0.997 89 T HN 0.569 nan 8.240 nan 0.000 0.443 90 N N 2.442 121.208 118.700 0.110 0.000 4.875 90 N HA -0.173 4.560 4.740 -0.012 0.000 0.299 90 N C 1.137 176.703 175.510 0.094 0.000 0.905 90 N CA 0.758 53.890 53.050 0.136 0.000 1.035 90 N CB -0.408 38.128 38.487 0.081 0.000 0.829 90 N HN 0.799 nan 8.380 nan 0.000 0.545 91 R N -0.361 120.187 120.500 0.081 0.000 2.083 91 R HA -0.127 4.206 4.340 -0.012 0.000 0.237 91 R C 1.507 177.923 176.300 0.193 0.000 1.137 91 R CA 1.763 57.931 56.100 0.113 0.000 0.951 91 R CB -0.439 29.921 30.300 0.099 0.000 0.851 91 R HN 0.501 nan 8.270 nan 0.000 0.434 92 H N -1.187 117.890 119.070 0.012 0.000 2.491 92 H HA 0.022 4.572 4.556 -0.009 0.000 0.290 92 H C 1.889 177.205 175.328 -0.020 0.000 1.050 92 H CA 1.232 57.274 56.048 -0.010 0.000 1.309 92 H CB -0.369 29.384 29.762 -0.016 0.000 1.392 92 H HN 0.371 nan 8.280 nan 0.000 0.554 93 G N -1.110 107.760 108.800 0.117 0.000 2.683 93 G HA2 0.186 4.139 3.960 -0.012 0.000 0.213 93 G HA3 0.186 4.139 3.960 -0.012 0.000 0.213 93 G C 1.193 176.107 174.900 0.022 0.000 1.142 93 G CA 0.411 45.541 45.100 0.050 0.000 0.793 93 G HN 0.625 nan 8.290 nan 0.000 0.534 94 G N -0.369 108.452 108.800 0.035 0.000 2.160 94 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.244 94 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.244 94 G C 0.207 175.099 174.900 -0.014 0.000 1.022 94 G CA 0.386 45.495 45.100 0.014 0.000 0.741 94 G HN 0.764 nan 8.290 nan 0.000 0.508 95 Q N -0.078 119.703 119.800 -0.032 0.000 2.239 95 Q HA 0.260 4.593 4.340 -0.012 0.000 0.286 95 Q C 1.239 177.095 176.000 -0.240 0.000 1.102 95 Q CA 0.674 56.407 55.803 -0.117 0.000 0.936 95 Q CB 0.229 28.879 28.738 -0.147 0.000 1.127 95 Q HN 0.677 nan 8.270 nan 0.000 0.380 96 E N 2.320 122.405 120.200 -0.192 0.000 2.307 96 E HA 0.073 4.416 4.350 -0.012 0.000 0.195 96 E C -0.459 175.946 176.600 -0.325 0.000 0.975 96 E CA 0.170 56.452 56.400 -0.197 0.000 0.878 96 E CB 0.928 30.590 29.700 -0.064 0.000 0.845 96 E HN 0.335 nan 8.360 nan 0.000 0.488 97 V N 1.416 121.104 119.914 -0.375 0.000 2.487 97 V HA 0.151 4.264 4.120 -0.012 0.000 0.298 97 V C -1.102 174.729 176.094 -0.438 0.000 1.028 97 V CA -0.683 61.365 62.300 -0.420 0.000 0.860 97 V CB 1.033 32.528 31.823 -0.547 0.000 0.991 97 V HN 0.141 nan 8.190 nan 0.000 0.427 98 Y N 3.909 124.145 120.300 -0.106 0.000 2.930 98 Y HA 0.361 4.905 4.550 -0.011 0.000 0.386 98 Y C 0.498 176.397 175.900 -0.002 0.000 1.185 98 Y CA -0.073 58.002 58.100 -0.041 0.000 1.922 98 Y CB -0.414 38.024 38.460 -0.036 0.000 2.006 98 Y HN 0.706 nan 8.280 nan 0.000 0.431 99 H N 0.301 119.345 119.070 -0.044 0.000 2.934 99 H HA 0.427 4.976 4.556 -0.012 0.000 0.340 99 H C -0.151 175.234 175.328 0.095 0.000 1.008 99 H CA -1.279 54.792 56.048 0.038 0.000 1.317 99 H CB 1.012 30.803 29.762 0.049 0.000 1.670 99 H HN 0.305 nan 8.280 nan 0.000 0.516 100 I N 2.641 123.356 120.570 0.242 0.000 2.815 100 I HA 0.436 4.599 4.170 -0.012 0.000 0.291 100 I C -0.494 175.787 176.117 0.274 0.000 1.209 100 I CA 0.171 61.592 61.300 0.202 0.000 1.431 100 I CB 0.601 38.655 38.000 0.090 0.000 1.351 100 I HN 0.597 nan 8.210 nan 0.000 0.585 101 A N 7.091 130.010 122.820 0.165 0.000 2.488 101 A HA 0.630 4.943 4.320 -0.012 0.000 0.298 101 A C -0.709 176.873 177.584 -0.004 0.000 1.044 101 A CA -0.743 51.328 52.037 0.056 0.000 0.693 101 A CB 1.643 20.668 19.000 0.041 0.000 1.272 101 A HN 0.905 nan 8.150 nan 0.000 0.402 102 M N 3.670 123.233 119.600 -0.062 0.000 2.113 102 M HA 0.378 4.851 4.480 -0.012 0.000 0.352 102 M C -0.962 175.280 176.300 -0.096 0.000 1.170 102 M CA -0.233 55.059 55.300 -0.013 0.000 1.053 102 M CB 0.497 33.091 32.600 -0.011 0.000 1.601 102 M HN 0.775 nan 8.290 nan 0.000 0.459 103 H N 5.516 124.590 119.070 0.007 0.000 2.604 103 H HA 0.245 4.795 4.556 -0.009 0.000 0.306 103 H C -0.991 174.335 175.328 -0.004 0.000 1.075 103 H CA -0.582 55.483 56.048 0.028 0.000 1.357 103 H CB 1.220 31.005 29.762 0.040 0.000 1.426 103 H HN 0.575 nan 8.280 nan 0.000 0.470 104 L N 5.774 127.041 121.223 0.072 0.000 2.261 104 L HA 0.290 4.623 4.340 -0.012 0.000 0.289 104 L C -1.229 175.662 176.870 0.035 0.000 1.059 104 L CA -0.171 54.686 54.840 0.028 0.000 0.816 104 L CB 0.092 42.106 42.059 -0.075 0.000 1.191 104 L HN 0.430 nan 8.230 nan 0.000 0.431 105 L N 6.016 127.254 121.223 0.026 0.000 2.341 105 L HA 0.983 5.316 4.340 -0.012 0.000 0.278 105 L C 0.410 177.308 176.870 0.046 0.000 1.005 105 L CA -0.159 54.663 54.840 -0.030 0.000 0.818 105 L CB 1.699 43.684 42.059 -0.124 0.000 1.259 105 L HN 0.805 nan 8.230 nan 0.000 0.418 106 G N 0.062 108.883 108.800 0.035 0.000 2.428 106 G HA2 0.480 4.433 3.960 -0.012 0.000 0.305 106 G HA3 0.480 4.433 3.960 -0.012 0.000 0.305 106 G C 0.098 175.022 174.900 0.040 0.000 1.260 106 G CA 0.234 45.373 45.100 0.064 0.000 0.853 106 G HN 0.875 nan 8.290 nan 0.000 0.480 107 G N -1.086 107.741 108.800 0.044 0.000 2.175 107 G HA2 0.150 4.103 3.960 -0.012 0.000 0.244 107 G HA3 0.150 4.103 3.960 -0.012 0.000 0.244 107 G C 0.262 175.176 174.900 0.024 0.000 0.982 107 G CA 1.387 46.505 45.100 0.030 0.000 0.641 107 G HN 1.818 nan 8.290 nan 0.000 0.527 108 R N -1.581 118.932 120.500 0.023 0.000 2.728 108 R HA 0.586 4.919 4.340 -0.012 0.000 0.274 108 R C -3.358 172.948 176.300 0.010 0.000 1.032 108 R CA -1.632 54.476 56.100 0.014 0.000 0.866 108 R CB 0.024 30.330 30.300 0.010 0.000 1.263 108 R HN -0.001 nan 8.270 nan 0.000 0.475 109 P HA 0.066 nan 4.420 nan 0.000 0.261 109 P C -0.034 177.262 177.300 -0.007 0.000 1.183 109 P CA -0.017 63.082 63.100 -0.003 0.000 0.761 109 P CB 0.454 32.151 31.700 -0.004 0.000 0.785 110 L N 2.015 123.231 121.223 -0.012 0.000 2.592 110 L HA 0.229 4.562 4.340 -0.012 0.000 0.227 110 L C 1.406 178.264 176.870 -0.020 0.000 1.127 110 L CA 0.368 55.198 54.840 -0.017 0.000 0.884 110 L CB -0.772 41.274 42.059 -0.021 0.000 1.065 110 L HN 0.722 nan 8.230 nan 0.000 0.457 111 G N 1.132 109.921 108.800 -0.017 0.000 2.642 111 G HA2 -0.214 3.739 3.960 -0.012 0.000 0.231 111 G HA3 -0.214 3.739 3.960 -0.012 0.000 0.231 111 G C -2.416 172.473 174.900 -0.018 0.000 1.338 111 G CA -0.569 44.522 45.100 -0.016 0.000 0.883 111 G HN 0.142 nan 8.290 nan 0.000 0.570 112 P HA 0.276 nan 4.420 nan 0.000 0.274 112 P C 1.108 178.398 177.300 -0.017 0.000 1.231 112 P CA -0.148 62.944 63.100 -0.014 0.000 0.790 112 P CB 0.923 32.619 31.700 -0.006 0.000 0.951 113 M N 1.501 121.090 119.600 -0.019 0.000 2.149 113 M HA -0.055 4.418 4.480 -0.012 0.000 0.261 113 M C -0.235 176.052 176.300 -0.021 0.000 1.064 113 M CA 1.746 57.032 55.300 -0.024 0.000 1.102 113 M CB 0.055 32.641 32.600 -0.023 0.000 1.369 113 M HN 0.153 nan 8.290 nan 0.000 0.408 114 L N 0.200 121.417 121.223 -0.010 0.000 2.372 114 L HA 0.369 4.702 4.340 -0.012 0.000 0.274 114 L C 0.848 177.730 176.870 0.021 0.000 0.988 114 L CA -0.062 54.778 54.840 -0.001 0.000 0.833 114 L CB 0.830 42.889 42.059 -0.001 0.000 1.236 114 L HN 0.167 nan 8.230 nan 0.000 0.410 115 A N 2.694 125.529 122.820 0.025 0.000 1.969 115 A HA -0.133 4.181 4.320 -0.012 0.000 0.218 115 A C 0.868 178.500 177.584 0.079 0.000 1.169 115 A CA 1.015 53.073 52.037 0.035 0.000 0.635 115 A CB -0.383 18.630 19.000 0.022 0.000 0.810 115 A HN 0.745 nan 8.150 nan 0.000 0.445 116 H N -0.009 119.045 119.070 -0.026 0.000 2.787 116 H HA 0.432 4.984 4.556 -0.006 0.000 0.275 116 H C 0.563 175.875 175.328 -0.026 0.000 1.183 116 H CA -0.241 55.791 56.048 -0.027 0.000 1.290 116 H CB 0.655 30.398 29.762 -0.032 0.000 1.438 116 H HN 0.321 nan 8.280 nan 0.000 0.487 117 K N 2.984 123.535 120.400 0.251 0.000 2.314 117 K HA 0.113 4.426 4.320 -0.012 0.000 0.198 117 K C 1.168 177.853 176.600 0.142 0.000 1.045 117 K CA 0.489 56.859 56.287 0.138 0.000 0.988 117 K CB 0.103 32.638 32.500 0.057 0.000 0.783 117 K HN 0.796 nan 8.250 nan 0.000 0.484 118 G N 0.000 108.928 108.800 0.214 0.000 5.446 118 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 118 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 118 G CA 0.000 45.191 45.100 0.151 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925