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 1e6l_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKELKFLVVD AFSTMRRIVR NLLKELGFNN VEEAEDGVDA LNKLQAGGYG DATA SEQUENCE FVISDWNMPN MDGLELLKTI RADGAMSALP VLMVTAEAKK ENIIAAAQAG DATA SEQUENCE ASGYVVKPFT AATLEEKLNK IFEKLGM 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.389 176.300 0.148 0.000 2.045 3 D CA 0.000 54.006 54.000 0.010 0.000 0.868 3 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 4 K N 0.906 121.346 120.400 0.066 0.000 2.515 4 K HA 0.028 4.349 4.320 0.001 0.000 0.196 4 K C 0.702 177.422 176.600 0.201 0.000 1.038 4 K CA 0.779 57.064 56.287 -0.003 0.000 0.967 4 K CB 0.118 32.474 32.500 -0.242 0.000 0.780 4 K HN 0.378 nan 8.250 nan 0.000 0.483 5 E N 0.359 120.660 120.200 0.168 0.000 2.474 5 E HA 0.003 4.354 4.350 0.001 0.000 0.195 5 E C 0.326 177.041 176.600 0.193 0.000 1.039 5 E CA -0.349 56.145 56.400 0.156 0.000 0.881 5 E CB -0.197 29.546 29.700 0.072 0.000 0.970 5 E HN 0.056 nan 8.360 nan 0.000 0.486 6 L N 2.035 123.414 121.223 0.260 0.000 2.559 6 L HA -0.050 4.291 4.340 0.001 0.000 0.282 6 L C 0.392 177.387 176.870 0.208 0.000 1.232 6 L CA 0.691 55.626 54.840 0.159 0.000 0.885 6 L CB 0.359 42.484 42.059 0.110 0.000 1.131 6 L HN -0.190 nan 8.230 nan 0.000 0.498 7 K N 4.512 124.962 120.400 0.083 0.000 2.262 7 K HA 0.299 4.619 4.320 0.001 0.000 0.282 7 K C -1.230 175.482 176.600 0.187 0.000 1.066 7 K CA -0.420 55.956 56.287 0.148 0.000 0.901 7 K CB 0.331 32.815 32.500 -0.028 0.000 1.089 7 K HN 0.398 nan 8.250 nan 0.000 0.476 8 F N 3.978 124.067 119.950 0.231 0.000 2.399 8 F HA 0.366 4.895 4.527 0.002 0.000 0.334 8 F C -0.111 175.860 175.800 0.284 0.000 1.097 8 F CA -0.936 57.214 58.000 0.249 0.000 1.076 8 F CB 1.144 40.218 39.000 0.124 0.000 1.162 8 F HN 0.326 nan 8.300 nan 0.000 0.495 9 L N 3.990 125.415 121.223 0.335 0.000 2.325 9 L HA 0.655 4.995 4.340 0.001 0.000 0.281 9 L C -1.251 175.700 176.870 0.135 0.000 1.004 9 L CA -0.500 54.411 54.840 0.118 0.000 0.823 9 L CB 1.399 43.292 42.059 -0.276 0.000 1.236 9 L HN 0.338 nan 8.230 nan 0.000 0.415 10 V N 6.100 126.094 119.914 0.134 0.000 2.350 10 V HA 0.434 4.555 4.120 0.001 0.000 0.276 10 V C -0.322 175.809 176.094 0.062 0.000 1.028 10 V CA -0.610 61.763 62.300 0.122 0.000 0.860 10 V CB 1.534 33.435 31.823 0.130 0.000 0.990 10 V HN 0.504 nan 8.190 nan 0.000 0.453 11 V N 4.554 124.494 119.914 0.043 0.000 2.347 11 V HA 0.605 4.726 4.120 0.001 0.000 0.280 11 V C -0.427 175.670 176.094 0.005 0.000 1.021 11 V CA -0.265 62.037 62.300 0.003 0.000 0.847 11 V CB 1.416 33.223 31.823 -0.026 0.000 0.990 11 V HN 0.923 nan 8.190 nan 0.000 0.444 12 D N 3.231 123.623 120.400 -0.014 0.000 2.886 12 D HA 0.439 5.080 4.640 0.001 0.000 0.216 12 D C 0.579 176.812 176.300 -0.112 0.000 1.256 12 D CA -0.030 53.943 54.000 -0.046 0.000 0.844 12 D CB 2.682 43.499 40.800 0.027 0.000 1.669 12 D HN 0.437 nan 8.370 nan 0.000 0.513 13 A N 2.900 125.541 122.820 -0.297 0.000 2.019 13 A HA -0.005 4.315 4.320 0.001 0.000 0.219 13 A C 0.545 177.976 177.584 -0.256 0.000 1.164 13 A CA 0.968 52.757 52.037 -0.413 0.000 0.644 13 A CB -0.233 18.313 19.000 -0.757 0.000 0.805 13 A HN 0.347 nan 8.150 nan 0.000 0.449 14 F N 0.393 120.358 119.950 0.026 0.000 2.385 14 F HA 0.319 4.847 4.527 0.002 0.000 0.360 14 F C 1.705 177.518 175.800 0.022 0.000 1.122 14 F CA -1.023 56.990 58.000 0.022 0.000 1.090 14 F CB 0.838 39.851 39.000 0.022 0.000 1.150 14 F HN 0.171 nan 8.300 nan 0.000 0.472 15 S N 0.625 116.454 115.700 0.215 0.000 2.365 15 S HA -0.249 4.222 4.470 0.001 0.000 0.225 15 S C 1.870 176.529 174.600 0.098 0.000 1.039 15 S CA 2.056 60.328 58.200 0.121 0.000 1.033 15 S CB -0.922 62.332 63.200 0.090 0.000 0.887 15 S HN 0.658 nan 8.310 nan 0.000 0.447 16 T N 1.893 116.501 114.554 0.090 0.000 2.720 16 T HA -0.065 4.285 4.350 0.001 0.000 0.268 16 T C 1.762 176.498 174.700 0.059 0.000 1.037 16 T CA 1.825 63.956 62.100 0.051 0.000 1.144 16 T CB -0.458 68.421 68.868 0.019 0.000 0.864 16 T HN 0.332 nan 8.240 nan 0.000 0.444 17 M N 0.948 120.611 119.600 0.105 0.000 2.175 17 M HA 0.035 4.515 4.480 0.001 0.000 0.264 17 M C 2.115 178.465 176.300 0.084 0.000 1.063 17 M CA 1.400 56.758 55.300 0.096 0.000 1.119 17 M CB -0.272 32.426 32.600 0.163 0.000 1.377 17 M HN 0.031 nan 8.290 nan 0.000 0.415 18 R N -0.939 119.616 120.500 0.092 0.000 2.092 18 R HA -0.061 4.279 4.340 0.001 0.000 0.231 18 R C 2.251 178.590 176.300 0.064 0.000 1.119 18 R CA 1.196 57.343 56.100 0.080 0.000 0.970 18 R CB -0.363 29.982 30.300 0.074 0.000 0.864 18 R HN 0.399 nan 8.270 nan 0.000 0.440 19 R N 0.553 121.084 120.500 0.052 0.000 2.092 19 R HA -0.059 4.281 4.340 0.001 0.000 0.231 19 R C 2.312 178.625 176.300 0.022 0.000 1.119 19 R CA 1.049 57.171 56.100 0.036 0.000 0.970 19 R CB -0.408 29.910 30.300 0.030 0.000 0.864 19 R HN 0.253 nan 8.270 nan 0.000 0.440 20 I N 0.396 120.972 120.570 0.009 0.000 2.127 20 I HA -0.289 3.882 4.170 0.001 0.000 0.241 20 I C 2.377 178.490 176.117 -0.007 0.000 1.075 20 I CA 1.330 62.615 61.300 -0.025 0.000 1.334 20 I CB -0.298 37.658 38.000 -0.073 0.000 1.040 20 I HN -0.084 nan 8.210 nan 0.000 0.405 21 V N 0.711 120.646 119.914 0.035 0.000 2.332 21 V HA -0.312 3.808 4.120 0.001 0.000 0.248 21 V C 2.585 178.714 176.094 0.058 0.000 1.055 21 V CA 2.028 64.389 62.300 0.101 0.000 1.038 21 V CB -0.881 31.044 31.823 0.169 0.000 0.651 21 V HN 0.427 nan 8.190 nan 0.000 0.450 22 R N 0.327 120.855 120.500 0.046 0.000 2.091 22 R HA -0.175 4.166 4.340 0.001 0.000 0.238 22 R C 2.175 178.487 176.300 0.019 0.000 1.136 22 R CA 1.913 58.032 56.100 0.031 0.000 0.959 22 R CB -0.304 30.023 30.300 0.045 0.000 0.856 22 R HN 0.580 nan 8.270 nan 0.000 0.437 23 N N 0.505 119.216 118.700 0.018 0.000 2.270 23 N HA -0.113 4.628 4.740 0.001 0.000 0.181 23 N C 1.888 177.406 175.510 0.014 0.000 1.016 23 N CA 0.971 54.028 53.050 0.012 0.000 0.870 23 N CB 0.012 38.502 38.487 0.005 0.000 0.979 23 N HN 0.286 nan 8.380 nan 0.000 0.431 24 L N 0.872 122.109 121.223 0.022 0.000 2.141 24 L HA -0.094 4.247 4.340 0.001 0.000 0.209 24 L C 2.245 179.138 176.870 0.038 0.000 1.094 24 L CA 0.728 55.594 54.840 0.042 0.000 0.763 24 L CB -0.333 41.783 42.059 0.095 0.000 0.908 24 L HN 0.127 nan 8.230 nan 0.000 0.437 25 L N -0.256 120.969 121.223 0.005 0.000 2.109 25 L HA -0.189 4.152 4.340 0.001 0.000 0.207 25 L C 2.676 179.579 176.870 0.055 0.000 1.086 25 L CA 1.128 55.960 54.840 -0.014 0.000 0.760 25 L CB -0.387 41.550 42.059 -0.202 0.000 0.910 25 L HN 0.218 nan 8.230 nan 0.000 0.437 26 K N 0.589 121.003 120.400 0.023 0.000 2.057 26 K HA -0.261 4.060 4.320 0.001 0.000 0.207 26 K C 2.059 178.658 176.600 -0.003 0.000 1.049 26 K CA 1.695 57.991 56.287 0.014 0.000 0.931 26 K CB 0.001 32.509 32.500 0.013 0.000 0.714 26 K HN 0.268 nan 8.250 nan 0.000 0.440 27 E N 0.569 120.773 120.200 0.006 0.000 2.118 27 E HA -0.194 4.157 4.350 0.001 0.000 0.195 27 E C 1.665 178.259 176.600 -0.010 0.000 0.992 27 E CA 1.077 57.477 56.400 -0.000 0.000 0.804 27 E CB -0.027 29.680 29.700 0.011 0.000 0.741 27 E HN 0.368 nan 8.360 nan 0.000 0.458 28 L N -0.841 120.386 121.223 0.007 0.000 2.554 28 L HA 0.179 4.519 4.340 0.001 0.000 0.226 28 L C 1.538 178.293 176.870 -0.191 0.000 1.137 28 L CA 0.570 55.403 54.840 -0.011 0.000 0.863 28 L CB 0.198 42.340 42.059 0.138 0.000 0.985 28 L HN 0.530 nan 8.230 nan 0.000 0.451 29 G N -0.374 108.311 108.800 -0.192 0.000 2.184 29 G HA2 -0.254 3.706 3.960 0.001 0.000 0.206 29 G HA3 -0.254 3.706 3.960 0.001 0.000 0.206 29 G C -0.018 174.640 174.900 -0.404 0.000 0.995 29 G CA -0.623 44.283 45.100 -0.322 0.000 0.651 29 G HN 0.162 nan 8.290 nan 0.000 0.511 30 F N 2.128 122.049 119.950 -0.049 0.000 2.313 30 F HA 0.470 4.999 4.527 0.002 0.000 0.369 30 F C 1.108 176.883 175.800 -0.041 0.000 1.109 30 F CA -0.973 57.004 58.000 -0.039 0.000 1.132 30 F CB 0.944 39.837 39.000 -0.178 0.000 1.291 30 F HN -0.058 nan 8.300 nan 0.000 0.496 31 N N 1.485 120.270 118.700 0.142 0.000 2.299 31 N HA -0.006 4.735 4.740 0.001 0.000 0.187 31 N C -0.248 175.339 175.510 0.128 0.000 1.099 31 N CA 0.178 53.288 53.050 0.098 0.000 0.867 31 N CB 0.251 38.770 38.487 0.053 0.000 0.974 31 N HN 0.435 nan 8.380 nan 0.000 0.477 32 N N 1.742 120.559 118.700 0.194 0.000 3.034 32 N HA 0.162 4.902 4.740 0.001 0.000 0.265 32 N C -0.679 174.994 175.510 0.271 0.000 1.166 32 N CA 0.143 53.311 53.050 0.196 0.000 1.081 32 N CB 1.212 39.807 38.487 0.181 0.000 1.378 32 N HN -0.113 nan 8.380 nan 0.000 0.520 33 V N 0.576 120.620 119.914 0.217 0.000 2.864 33 V HA 0.465 4.585 4.120 0.001 0.000 0.314 33 V C 0.019 176.245 176.094 0.220 0.000 1.073 33 V CA -0.711 61.739 62.300 0.249 0.000 0.956 33 V CB 2.647 34.563 31.823 0.155 0.000 1.023 33 V HN 0.310 nan 8.190 nan 0.000 0.435 34 E N 1.325 121.682 120.200 0.262 0.000 2.416 34 E HA 0.631 4.981 4.350 0.001 0.000 0.273 34 E C -1.379 175.319 176.600 0.163 0.000 0.935 34 E CA -0.589 55.949 56.400 0.230 0.000 0.784 34 E CB 2.290 32.217 29.700 0.378 0.000 1.301 34 E HN 0.736 nan 8.360 nan 0.000 0.454 35 E N 0.362 120.630 120.200 0.113 0.000 2.288 35 E HA 0.801 5.152 4.350 0.001 0.000 0.268 35 E C -1.354 175.269 176.600 0.038 0.000 0.885 35 E CA -1.304 55.140 56.400 0.073 0.000 0.767 35 E CB 2.079 31.820 29.700 0.069 0.000 1.220 35 E HN 0.450 nan 8.360 nan 0.000 0.427 36 A N 1.407 124.235 122.820 0.013 0.000 2.454 36 A HA 0.363 4.684 4.320 0.001 0.000 0.302 36 A C 0.168 177.745 177.584 -0.013 0.000 1.079 36 A CA -0.569 51.460 52.037 -0.013 0.000 0.731 36 A CB 1.572 20.541 19.000 -0.050 0.000 1.299 36 A HN 0.814 nan 8.150 nan 0.000 0.413 37 E N 0.210 120.399 120.200 -0.019 0.000 2.340 37 E HA 0.039 4.390 4.350 0.001 0.000 0.194 37 E C -0.039 176.525 176.600 -0.060 0.000 0.996 37 E CA 0.919 57.303 56.400 -0.028 0.000 0.869 37 E CB 0.212 29.904 29.700 -0.012 0.000 0.835 37 E HN 0.834 nan 8.360 nan 0.000 0.493 38 D N -3.390 116.974 120.400 -0.060 0.000 2.792 38 D HA 0.031 4.671 4.640 0.001 0.000 0.335 38 D C 0.897 177.154 176.300 -0.072 0.000 1.353 38 D CA -0.132 53.822 54.000 -0.077 0.000 0.839 38 D CB 0.251 41.008 40.800 -0.072 0.000 1.396 38 D HN -0.021 nan 8.370 nan 0.000 0.479 39 G N 0.005 108.758 108.800 -0.080 0.000 2.446 39 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 39 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 39 G C 1.537 176.397 174.900 -0.068 0.000 1.168 39 G CA 1.717 46.770 45.100 -0.079 0.000 0.771 39 G HN 0.307 nan 8.290 nan 0.000 0.551 40 V N 1.449 121.328 119.914 -0.058 0.000 2.295 40 V HA -0.180 3.940 4.120 0.001 0.000 0.246 40 V C 2.514 178.582 176.094 -0.043 0.000 1.049 40 V CA 2.255 64.527 62.300 -0.047 0.000 1.024 40 V CB -0.512 31.288 31.823 -0.039 0.000 0.648 40 V HN 0.427 nan 8.190 nan 0.000 0.447 41 D N 0.362 120.736 120.400 -0.042 0.000 2.144 41 D HA -0.143 4.497 4.640 0.001 0.000 0.199 41 D C 2.094 178.363 176.300 -0.052 0.000 0.984 41 D CA 1.601 55.580 54.000 -0.036 0.000 0.834 41 D CB -0.113 40.670 40.800 -0.028 0.000 0.955 41 D HN 0.373 nan 8.370 nan 0.000 0.465 42 A N 0.292 123.070 122.820 -0.070 0.000 1.858 42 A HA -0.100 4.221 4.320 0.001 0.000 0.216 42 A C 2.542 180.059 177.584 -0.112 0.000 1.190 42 A CA 1.347 53.321 52.037 -0.105 0.000 0.617 42 A CB -0.952 17.986 19.000 -0.104 0.000 0.827 42 A HN 0.358 nan 8.150 nan 0.000 0.443 43 L N -0.319 120.855 121.223 -0.082 0.000 2.042 43 L HA -0.234 4.107 4.340 0.001 0.000 0.210 43 L C 2.403 179.246 176.870 -0.045 0.000 1.076 43 L CA 1.379 56.180 54.840 -0.065 0.000 0.749 43 L CB -0.744 41.283 42.059 -0.053 0.000 0.893 43 L HN 0.363 nan 8.230 nan 0.000 0.432 44 N N 0.366 119.045 118.700 -0.034 0.000 2.069 44 N HA -0.184 4.556 4.740 0.001 0.000 0.191 44 N C 1.807 177.318 175.510 0.002 0.000 1.031 44 N CA 1.361 54.404 53.050 -0.013 0.000 0.852 44 N CB -0.147 38.335 38.487 -0.008 0.000 1.018 44 N HN 0.305 nan 8.380 nan 0.000 0.423 45 K N 0.420 120.811 120.400 -0.015 0.000 2.057 45 K HA 0.037 4.358 4.320 0.001 0.000 0.206 45 K C 2.071 178.700 176.600 0.049 0.000 1.050 45 K CA 0.637 56.936 56.287 0.019 0.000 0.935 45 K CB -0.188 32.287 32.500 -0.042 0.000 0.715 45 K HN 0.094 nan 8.250 nan 0.000 0.439 46 L N 1.191 122.370 121.223 -0.074 0.000 2.127 46 L HA -0.248 4.093 4.340 0.001 0.000 0.211 46 L C 2.404 179.329 176.870 0.092 0.000 1.089 46 L CA 1.262 56.086 54.840 -0.027 0.000 0.757 46 L CB -0.365 41.631 42.059 -0.106 0.000 0.899 46 L HN 0.261 nan 8.230 nan 0.000 0.434 47 Q N -0.367 119.464 119.800 0.051 0.000 2.135 47 Q HA -0.229 4.111 4.340 0.001 0.000 0.204 47 Q C 2.402 178.443 176.000 0.067 0.000 0.981 47 Q CA 1.579 57.411 55.803 0.048 0.000 0.856 47 Q CB -0.306 28.447 28.738 0.025 0.000 0.902 47 Q HN 0.600 nan 8.270 nan 0.000 0.425 48 A N 0.623 123.501 122.820 0.096 0.000 2.070 48 A HA 0.141 4.462 4.320 0.001 0.000 0.220 48 A C 1.170 178.800 177.584 0.077 0.000 1.159 48 A CA 1.134 53.221 52.037 0.084 0.000 0.656 48 A CB -0.839 18.222 19.000 0.101 0.000 0.800 48 A HN 0.479 nan 8.150 nan 0.000 0.453 49 G N -3.176 105.702 108.800 0.129 0.000 2.760 49 G HA2 0.342 4.302 3.960 0.001 0.000 0.246 49 G HA3 0.342 4.302 3.960 0.001 0.000 0.246 49 G C 1.093 175.996 174.900 0.005 0.000 1.359 49 G CA 0.479 45.638 45.100 0.098 0.000 0.861 49 G HN 2.121 nan 8.290 nan 0.000 0.541 50 G N -2.486 106.292 108.800 -0.037 0.000 2.176 50 G HA2 -0.117 3.844 3.960 0.001 0.000 0.253 50 G HA3 -0.117 3.844 3.960 0.001 0.000 0.253 50 G C 0.454 175.211 174.900 -0.238 0.000 0.979 50 G CA 1.224 46.229 45.100 -0.157 0.000 0.641 50 G HN 1.646 nan 8.290 nan 0.000 0.530 51 Y N -0.109 120.194 120.300 0.005 0.000 2.307 51 Y HA 0.518 5.068 4.550 0.000 0.000 0.324 51 Y C 1.529 177.415 175.900 -0.023 0.000 1.238 51 Y CA 0.641 58.740 58.100 -0.002 0.000 1.280 51 Y CB 1.894 40.355 38.460 0.000 0.000 1.248 51 Y HN 0.128 nan 8.280 nan 0.000 0.508 52 G N 0.875 109.741 108.800 0.110 0.000 3.443 52 G HA2 0.191 4.151 3.960 0.001 0.000 0.252 52 G HA3 0.191 4.151 3.960 0.001 0.000 0.252 52 G C -1.064 173.858 174.900 0.036 0.000 1.015 52 G CA 0.168 45.292 45.100 0.039 0.000 0.891 52 G HN 0.400 nan 8.290 nan 0.000 0.510 53 F N 0.601 120.409 119.950 -0.237 0.000 2.654 53 F HA 0.550 5.080 4.527 0.004 0.000 0.314 53 F C -1.494 174.201 175.800 -0.176 0.000 1.116 53 F CA -0.840 56.962 58.000 -0.330 0.000 1.017 53 F CB 1.996 40.500 39.000 -0.826 0.000 1.285 53 F HN -0.112 nan 8.300 nan 0.000 0.448 54 V N 6.494 126.293 119.914 -0.192 0.000 2.540 54 V HA 0.542 4.662 4.120 0.001 0.000 0.302 54 V C -0.362 175.756 176.094 0.040 0.000 1.035 54 V CA -0.647 61.629 62.300 -0.039 0.000 0.873 54 V CB 1.901 33.645 31.823 -0.132 0.000 0.992 54 V HN 0.547 nan 8.190 nan 0.000 0.428 55 I N 3.644 124.319 120.570 0.174 0.000 2.389 55 I HA 0.564 4.735 4.170 0.001 0.000 0.288 55 I C -0.137 176.042 176.117 0.104 0.000 0.999 55 I CA -0.073 61.334 61.300 0.179 0.000 1.129 55 I CB 1.904 40.057 38.000 0.255 0.000 1.288 55 I HN 0.617 nan 8.210 nan 0.000 0.444 56 S N 4.163 119.912 115.700 0.081 0.000 2.536 56 S HA 0.350 4.821 4.470 0.001 0.000 0.287 56 S C -0.981 173.678 174.600 0.099 0.000 1.101 56 S CA -0.660 57.576 58.200 0.060 0.000 0.950 56 S CB 1.834 65.044 63.200 0.015 0.000 1.056 56 S HN 0.646 nan 8.310 nan 0.000 0.481 57 D N 1.689 122.140 120.400 0.085 0.000 2.357 57 D HA 0.210 4.850 4.640 0.001 0.000 0.242 57 D C 0.513 176.909 176.300 0.159 0.000 1.153 57 D CA -0.122 53.954 54.000 0.127 0.000 0.918 57 D CB 0.469 41.314 40.800 0.075 0.000 1.181 57 D HN 0.645 nan 8.370 nan 0.000 0.435 58 W N 1.561 122.865 121.300 0.007 0.000 2.453 58 W HA 0.035 4.693 4.660 -0.003 0.000 0.289 58 W C -0.064 176.441 176.519 -0.023 0.000 1.215 58 W CA 0.555 57.895 57.345 -0.007 0.000 1.297 58 W CB -0.058 29.402 29.460 -0.001 0.000 1.113 58 W HN 0.513 nan 8.180 nan 0.000 0.551 59 N N -0.067 118.729 118.700 0.160 0.000 2.626 59 N HA 0.337 5.077 4.740 0.001 0.000 0.249 59 N C -1.109 174.368 175.510 -0.055 0.000 1.021 59 N CA -0.192 52.867 53.050 0.016 0.000 0.886 59 N CB 0.634 39.195 38.487 0.122 0.000 1.149 59 N HN -0.150 nan 8.380 nan 0.000 0.517 60 M N 1.067 120.595 119.600 -0.121 0.000 2.472 60 M HA 0.518 4.998 4.480 0.001 0.000 0.331 60 M C -2.301 173.920 176.300 -0.133 0.000 1.170 60 M CA -2.085 53.116 55.300 -0.165 0.000 1.009 60 M CB 1.617 34.120 32.600 -0.161 0.000 1.672 60 M HN 0.240 nan 8.290 nan 0.000 0.453 61 P HA 0.140 nan 4.420 nan 0.000 0.268 61 P C -0.519 176.733 177.300 -0.080 0.000 1.208 61 P CA 0.263 63.317 63.100 -0.077 0.000 0.777 61 P CB 0.372 32.037 31.700 -0.058 0.000 0.875 62 N N -1.014 117.648 118.700 -0.064 0.000 1.298 62 N HA -0.264 4.477 4.740 0.001 0.000 0.150 62 N C 0.232 175.690 175.510 -0.087 0.000 0.831 62 N CA 0.737 53.748 53.050 -0.065 0.000 0.997 62 N CB -1.488 36.964 38.487 -0.058 0.000 1.257 62 N HN 0.497 nan 8.380 nan 0.000 0.511 63 M N 3.124 122.670 119.600 -0.089 0.000 2.307 63 M HA 0.008 4.489 4.480 0.001 0.000 0.346 63 M C -0.177 176.041 176.300 -0.136 0.000 1.552 63 M CA -0.067 55.168 55.300 -0.107 0.000 1.116 63 M CB -0.026 32.518 32.600 -0.093 0.000 1.889 63 M HN 0.470 nan 8.290 nan 0.000 0.460 64 D N 3.690 123.982 120.400 -0.180 0.000 2.387 64 D HA 0.233 4.874 4.640 0.001 0.000 0.251 64 D C 1.085 177.222 176.300 -0.271 0.000 1.141 64 D CA -0.285 53.569 54.000 -0.244 0.000 0.987 64 D CB 0.500 41.094 40.800 -0.342 0.000 1.116 64 D HN 0.658 nan 8.370 nan 0.000 0.491 65 G N -0.168 108.450 108.800 -0.304 0.000 2.469 65 G HA2 -0.278 3.682 3.960 0.001 0.000 0.219 65 G HA3 -0.278 3.682 3.960 0.001 0.000 0.219 65 G C 1.273 176.008 174.900 -0.275 0.000 1.150 65 G CA 0.976 45.933 45.100 -0.238 0.000 0.763 65 G HN 0.437 nan 8.290 nan 0.000 0.561 66 L N 0.597 121.526 121.223 -0.490 0.000 2.093 66 L HA 0.071 4.412 4.340 0.001 0.000 0.208 66 L C 2.538 179.286 176.870 -0.202 0.000 1.085 66 L CA 2.398 57.042 54.840 -0.327 0.000 0.755 66 L CB -0.560 41.237 42.059 -0.438 0.000 0.904 66 L HN 0.452 nan 8.230 nan 0.000 0.435 67 E N -1.029 119.042 120.200 -0.216 0.000 2.107 67 E HA -0.228 4.123 4.350 0.001 0.000 0.191 67 E C 2.185 178.715 176.600 -0.117 0.000 0.982 67 E CA 1.049 57.361 56.400 -0.147 0.000 0.809 67 E CB -0.144 29.469 29.700 -0.144 0.000 0.756 67 E HN 0.428 nan 8.360 nan 0.000 0.459 68 L N 0.939 122.087 121.223 -0.125 0.000 2.017 68 L HA -0.147 4.194 4.340 0.001 0.000 0.208 68 L C 2.249 179.067 176.870 -0.086 0.000 1.073 68 L CA 1.436 56.217 54.840 -0.100 0.000 0.745 68 L CB -0.679 41.320 42.059 -0.101 0.000 0.894 68 L HN 0.283 nan 8.230 nan 0.000 0.432 69 L N -0.075 121.097 121.223 -0.085 0.000 1.989 69 L HA -0.229 4.111 4.340 0.001 0.000 0.211 69 L C 2.455 179.290 176.870 -0.058 0.000 1.071 69 L CA 1.960 56.760 54.840 -0.066 0.000 0.749 69 L CB -0.833 41.198 42.059 -0.047 0.000 0.890 69 L HN 0.268 nan 8.230 nan 0.000 0.431 70 K N -1.272 119.092 120.400 -0.059 0.000 2.211 70 K HA -0.126 4.194 4.320 0.001 0.000 0.204 70 K C 1.806 178.377 176.600 -0.048 0.000 1.047 70 K CA 1.739 57.997 56.287 -0.049 0.000 0.935 70 K CB -0.290 32.180 32.500 -0.050 0.000 0.728 70 K HN 0.466 nan 8.250 nan 0.000 0.452 71 T N 1.348 115.869 114.554 -0.055 0.000 2.851 71 T HA -0.011 4.340 4.350 0.001 0.000 0.262 71 T C 1.906 176.578 174.700 -0.047 0.000 1.043 71 T CA 0.758 62.828 62.100 -0.050 0.000 1.140 71 T CB -0.067 68.769 68.868 -0.054 0.000 0.872 71 T HN 0.102 nan 8.240 nan 0.000 0.446 72 I N 0.761 121.298 120.570 -0.055 0.000 2.142 72 I HA -0.166 4.004 4.170 0.001 0.000 0.240 72 I C 2.798 178.887 176.117 -0.046 0.000 1.078 72 I CA 1.059 62.326 61.300 -0.054 0.000 1.343 72 I CB -0.191 37.768 38.000 -0.069 0.000 1.046 72 I HN 0.011 nan 8.210 nan 0.000 0.405 73 R N 0.730 121.202 120.500 -0.045 0.000 2.139 73 R HA -0.146 4.195 4.340 0.001 0.000 0.243 73 R C 2.104 178.386 176.300 -0.029 0.000 1.145 73 R CA 1.584 57.661 56.100 -0.037 0.000 0.976 73 R CB -0.885 29.395 30.300 -0.034 0.000 0.866 73 R HN 0.422 nan 8.270 nan 0.000 0.449 74 A N 0.626 123.428 122.820 -0.029 0.000 2.072 74 A HA -0.047 4.274 4.320 0.001 0.000 0.216 74 A C 0.767 178.338 177.584 -0.022 0.000 1.156 74 A CA -0.006 52.017 52.037 -0.024 0.000 0.701 74 A CB -0.027 18.957 19.000 -0.025 0.000 0.816 74 A HN 0.119 nan 8.150 nan 0.000 0.458 75 D N 0.164 120.549 120.400 -0.024 0.000 2.339 75 D HA 0.276 4.916 4.640 0.001 0.000 0.256 75 D C 1.391 177.681 176.300 -0.016 0.000 1.214 75 D CA 0.580 54.568 54.000 -0.019 0.000 0.877 75 D CB 1.370 42.157 40.800 -0.022 0.000 1.111 75 D HN 0.087 nan 8.370 nan 0.000 0.478 76 G N 3.658 112.451 108.800 -0.012 0.000 2.491 76 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 76 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 76 G C 1.434 176.330 174.900 -0.007 0.000 1.180 76 G CA 1.163 46.258 45.100 -0.009 0.000 0.774 76 G HN 0.635 nan 8.290 nan 0.000 0.562 77 A N 0.805 123.623 122.820 -0.004 0.000 1.978 77 A HA 0.044 4.364 4.320 0.001 0.000 0.220 77 A C 2.264 179.849 177.584 0.001 0.000 1.170 77 A CA 2.061 54.099 52.037 0.001 0.000 0.636 77 A CB -0.359 18.644 19.000 0.005 0.000 0.810 77 A HN 0.691 nan 8.150 nan 0.000 0.448 78 M N -1.623 117.973 119.600 -0.006 0.000 2.502 78 M HA 0.233 4.713 4.480 0.001 0.000 0.351 78 M C 1.022 177.307 176.300 -0.025 0.000 1.118 78 M CA 0.633 55.927 55.300 -0.011 0.000 0.952 78 M CB 0.171 32.764 32.600 -0.012 0.000 1.424 78 M HN 0.202 nan 8.290 nan 0.000 0.529 79 S N 0.934 116.621 115.700 -0.021 0.000 2.440 79 S HA -0.014 4.457 4.470 0.001 0.000 0.238 79 S C 1.609 176.191 174.600 -0.031 0.000 1.010 79 S CA 1.132 59.317 58.200 -0.026 0.000 0.972 79 S CB -0.380 62.809 63.200 -0.019 0.000 0.774 79 S HN 0.671 nan 8.310 nan 0.000 0.501 80 A N 0.346 123.149 122.820 -0.029 0.000 2.390 80 A HA 0.524 4.845 4.320 0.001 0.000 0.232 80 A C 0.648 178.201 177.584 -0.052 0.000 1.233 80 A CA -0.514 51.504 52.037 -0.032 0.000 0.907 80 A CB -0.157 18.833 19.000 -0.016 0.000 0.967 80 A HN 0.479 nan 8.150 nan 0.000 0.512 81 L N 1.561 122.745 121.223 -0.065 0.000 2.578 81 L HA 0.079 4.419 4.340 0.001 0.000 0.279 81 L C -2.309 174.444 176.870 -0.196 0.000 1.227 81 L CA -1.086 53.691 54.840 -0.106 0.000 0.900 81 L CB 0.654 42.654 42.059 -0.099 0.000 1.144 81 L HN 0.114 nan 8.230 nan 0.000 0.496 82 P HA 0.141 nan 4.420 nan 0.000 0.276 82 P C -1.109 175.727 177.300 -0.773 0.000 1.230 82 P CA -0.142 62.633 63.100 -0.541 0.000 0.776 82 P CB 1.117 32.398 31.700 -0.699 0.000 0.888 83 V N 4.962 124.559 119.914 -0.528 0.000 2.443 83 V HA 0.276 4.397 4.120 0.001 0.000 0.293 83 V C -0.350 175.597 176.094 -0.246 0.000 1.021 83 V CA -0.657 61.417 62.300 -0.377 0.000 0.848 83 V CB 1.706 33.418 31.823 -0.185 0.000 0.998 83 V HN 0.355 nan 8.190 nan 0.000 0.424 84 L N 6.541 127.668 121.223 -0.161 0.000 2.264 84 L HA 0.622 4.963 4.340 0.001 0.000 0.289 84 L C -0.150 176.750 176.870 0.051 0.000 1.044 84 L CA 0.126 54.970 54.840 0.005 0.000 0.807 84 L CB 1.173 43.322 42.059 0.151 0.000 1.192 84 L HN 0.503 nan 8.230 nan 0.000 0.425 85 M N 5.232 124.884 119.600 0.087 0.000 2.277 85 M HA 0.420 4.901 4.480 0.001 0.000 0.350 85 M C -0.661 175.727 176.300 0.147 0.000 1.180 85 M CA -0.467 54.924 55.300 0.152 0.000 1.103 85 M CB 1.504 34.242 32.600 0.230 0.000 1.577 85 M HN 0.278 nan 8.290 nan 0.000 0.459 86 V N 1.698 121.715 119.914 0.171 0.000 2.513 86 V HA 0.703 4.823 4.120 0.001 0.000 0.299 86 V C 0.081 176.288 176.094 0.187 0.000 1.035 86 V CA -0.463 61.940 62.300 0.172 0.000 0.889 86 V CB 1.923 33.878 31.823 0.220 0.000 0.988 86 V HN 0.979 nan 8.190 nan 0.000 0.440 87 T N 2.341 116.986 114.554 0.153 0.000 2.864 87 T HA 0.672 5.023 4.350 0.001 0.000 0.299 87 T C 0.610 175.368 174.700 0.098 0.000 1.166 87 T CA 0.450 62.603 62.100 0.089 0.000 1.007 87 T CB 2.057 70.863 68.868 -0.104 0.000 1.219 87 T HN 0.728 nan 8.240 nan 0.000 0.506 88 A N 1.576 124.438 122.820 0.070 0.000 1.956 88 A HA 0.409 4.729 4.320 0.001 0.000 0.212 88 A C 0.471 178.068 177.584 0.023 0.000 1.188 88 A CA 0.446 52.523 52.037 0.067 0.000 0.675 88 A CB 0.143 19.189 19.000 0.075 0.000 0.845 88 A HN 0.637 nan 8.150 nan 0.000 0.455 89 E N 0.308 120.488 120.200 -0.032 0.000 2.182 89 E HA 0.539 4.890 4.350 0.001 0.000 0.258 89 E C -1.072 175.429 176.600 -0.164 0.000 0.879 89 E CA -0.318 56.039 56.400 -0.071 0.000 0.754 89 E CB 1.391 31.052 29.700 -0.065 0.000 1.162 89 E HN 0.318 nan 8.360 nan 0.000 0.419 90 A N 4.120 126.861 122.820 -0.132 0.000 2.354 90 A HA 0.439 4.760 4.320 0.001 0.000 0.281 90 A C -0.057 177.397 177.584 -0.217 0.000 1.174 90 A CA -0.189 51.709 52.037 -0.232 0.000 0.828 90 A CB 0.299 19.242 19.000 -0.094 0.000 1.099 90 A HN 0.400 nan 8.150 nan 0.000 0.516 91 K N 2.453 122.677 120.400 -0.294 0.000 2.482 91 K HA 0.238 4.558 4.320 0.001 0.000 0.251 91 K C 0.156 176.622 176.600 -0.223 0.000 0.936 91 K CA -0.772 55.390 56.287 -0.208 0.000 0.791 91 K CB 2.543 34.932 32.500 -0.184 0.000 1.213 91 K HN 0.686 nan 8.250 nan 0.000 0.428 92 K N 1.454 121.765 120.400 -0.150 0.000 2.189 92 K HA -0.267 4.053 4.320 0.001 0.000 0.207 92 K C 0.857 177.386 176.600 -0.119 0.000 1.046 92 K CA 1.976 58.189 56.287 -0.125 0.000 0.928 92 K CB 0.231 32.688 32.500 -0.072 0.000 0.720 92 K HN 0.458 nan 8.250 nan 0.000 0.458 93 E N 0.099 120.233 120.200 -0.111 0.000 2.047 93 E HA -0.140 4.211 4.350 0.001 0.000 0.191 93 E C 1.663 178.209 176.600 -0.090 0.000 0.987 93 E CA 1.407 57.762 56.400 -0.075 0.000 0.799 93 E CB -0.102 29.566 29.700 -0.053 0.000 0.752 93 E HN 0.341 nan 8.360 nan 0.000 0.449 94 N N 0.279 118.856 118.700 -0.206 0.000 2.171 94 N HA -0.030 4.711 4.740 0.001 0.000 0.184 94 N C 1.873 177.220 175.510 -0.271 0.000 1.021 94 N CA 0.796 53.660 53.050 -0.310 0.000 0.854 94 N CB -0.134 37.860 38.487 -0.821 0.000 0.994 94 N HN 0.180 nan 8.380 nan 0.000 0.426 95 I N 1.093 121.454 120.570 -0.347 0.000 2.179 95 I HA -0.207 3.964 4.170 0.001 0.000 0.242 95 I C 1.963 178.001 176.117 -0.131 0.000 1.088 95 I CA 1.048 62.144 61.300 -0.340 0.000 1.357 95 I CB -0.267 37.468 38.000 -0.443 0.000 1.051 95 I HN 0.019 nan 8.210 nan 0.000 0.409 96 I N 0.859 121.376 120.570 -0.089 0.000 2.286 96 I HA -0.260 3.911 4.170 0.001 0.000 0.248 96 I C 2.830 178.948 176.117 0.002 0.000 1.115 96 I CA 1.228 62.510 61.300 -0.030 0.000 1.392 96 I CB -0.536 37.449 38.000 -0.026 0.000 1.065 96 I HN 0.187 nan 8.210 nan 0.000 0.418 97 A N 0.918 123.749 122.820 0.019 0.000 1.902 97 A HA -0.155 4.166 4.320 0.001 0.000 0.217 97 A C 2.559 180.196 177.584 0.089 0.000 1.181 97 A CA 1.916 53.993 52.037 0.067 0.000 0.623 97 A CB -0.780 18.295 19.000 0.126 0.000 0.818 97 A HN 0.428 nan 8.150 nan 0.000 0.443 98 A N -0.214 122.673 122.820 0.112 0.000 1.898 98 A HA 0.211 4.532 4.320 0.001 0.000 0.216 98 A C 2.516 180.140 177.584 0.067 0.000 1.181 98 A CA 1.969 54.085 52.037 0.131 0.000 0.620 98 A CB -1.047 18.049 19.000 0.160 0.000 0.819 98 A HN 1.045 nan 8.150 nan 0.000 0.442 99 A N -0.674 122.171 122.820 0.042 0.000 1.883 99 A HA -0.277 4.043 4.320 0.001 0.000 0.217 99 A C 2.215 179.814 177.584 0.025 0.000 1.186 99 A CA 1.933 53.990 52.037 0.033 0.000 0.624 99 A CB -0.680 18.335 19.000 0.025 0.000 0.822 99 A HN 0.649 nan 8.150 nan 0.000 0.444 100 Q N -0.874 118.939 119.800 0.023 0.000 2.224 100 Q HA -0.043 4.298 4.340 0.001 0.000 0.203 100 Q C 1.870 177.878 176.000 0.014 0.000 0.970 100 Q CA 1.182 56.994 55.803 0.016 0.000 0.865 100 Q CB -0.243 28.504 28.738 0.016 0.000 0.922 100 Q HN 0.623 nan 8.270 nan 0.000 0.445 101 A N -0.718 122.115 122.820 0.020 0.000 2.218 101 A HA 0.298 4.618 4.320 0.001 0.000 0.209 101 A C 1.371 178.956 177.584 0.002 0.000 1.168 101 A CA 0.846 52.888 52.037 0.010 0.000 0.804 101 A CB 0.017 19.026 19.000 0.014 0.000 0.834 101 A HN 0.567 nan 8.150 nan 0.000 0.482 102 G N -2.073 106.730 108.800 0.006 0.000 2.154 102 G HA2 0.188 4.149 3.960 0.001 0.000 0.186 102 G HA3 0.188 4.149 3.960 0.001 0.000 0.186 102 G C 0.373 175.266 174.900 -0.012 0.000 1.000 102 G CA 0.042 45.138 45.100 -0.006 0.000 0.664 102 G HN 1.471 nan 8.290 nan 0.000 0.513 103 A N 0.413 123.238 122.820 0.010 0.000 2.531 103 A HA 0.628 4.949 4.320 0.001 0.000 0.236 103 A C 1.589 179.167 177.584 -0.009 0.000 1.062 103 A CA 1.283 53.325 52.037 0.009 0.000 0.760 103 A CB 0.355 19.392 19.000 0.062 0.000 0.995 103 A HN 1.035 nan 8.150 nan 0.000 0.501 104 S N 0.822 116.491 115.700 -0.052 0.000 2.461 104 S HA 0.364 4.834 4.470 0.001 0.000 0.228 104 S C 0.949 175.537 174.600 -0.020 0.000 1.005 104 S CA 0.740 58.906 58.200 -0.058 0.000 0.942 104 S CB -0.068 63.051 63.200 -0.135 0.000 0.776 104 S HN 1.570 nan 8.310 nan 0.000 0.514 105 G N 0.079 108.882 108.800 0.005 0.000 0.000 105 G HA2 0.513 4.473 3.960 0.001 0.000 0.000 105 G HA3 0.513 4.473 3.960 0.001 0.000 0.000 105 G C -2.065 172.891 174.900 0.094 0.000 0.000 105 G CA -0.815 44.299 45.100 0.023 0.000 0.000 105 G HN 0.283 nan 8.290 nan 0.000 0.000 106 Y N -1.812 118.457 120.300 -0.052 0.000 2.562 106 Y HA 0.842 5.391 4.550 -0.002 0.000 0.345 106 Y C -1.446 174.400 175.900 -0.090 0.000 1.045 106 Y CA -1.700 56.363 58.100 -0.061 0.000 1.028 106 Y CB 2.077 40.493 38.460 -0.073 0.000 1.297 106 Y HN 0.982 nan 8.280 nan 0.000 0.463 107 V N 3.906 123.813 119.914 -0.011 0.000 2.808 107 V HA 0.639 4.760 4.120 0.001 0.000 0.308 107 V C -1.495 174.643 176.094 0.073 0.000 1.099 107 V CA -0.778 61.427 62.300 -0.159 0.000 0.920 107 V CB 2.055 33.634 31.823 -0.407 0.000 1.014 107 V HN 0.868 nan 8.190 nan 0.000 0.425 108 V N 7.510 127.495 119.914 0.119 0.000 2.498 108 V HA 0.414 4.535 4.120 0.001 0.000 0.279 108 V C 0.318 176.576 176.094 0.274 0.000 1.048 108 V CA -0.529 61.882 62.300 0.186 0.000 0.967 108 V CB 1.384 33.299 31.823 0.154 0.000 0.988 108 V HN 0.958 nan 8.190 nan 0.000 0.473 109 K N 6.391 126.964 120.400 0.288 0.000 2.098 109 K HA 0.660 4.980 4.320 0.001 0.000 0.261 109 K C -2.612 174.064 176.600 0.127 0.000 0.987 109 K CA -1.626 54.833 56.287 0.287 0.000 0.916 109 K CB 0.909 33.538 32.500 0.216 0.000 1.039 109 K HN 0.434 nan 8.250 nan 0.000 0.455 110 P HA 0.212 nan 4.420 nan 0.000 0.282 110 P C -1.199 176.122 177.300 0.034 0.000 1.249 110 P CA -0.419 62.647 63.100 -0.057 0.000 0.806 110 P CB 0.376 32.026 31.700 -0.085 0.000 0.984 111 F N -1.518 118.440 119.950 0.013 0.000 2.629 111 F HA 0.724 5.253 4.527 0.003 0.000 0.316 111 F C -0.087 175.714 175.800 0.001 0.000 1.081 111 F CA -0.997 57.005 58.000 0.004 0.000 0.954 111 F CB 0.881 39.881 39.000 -0.000 0.000 1.337 111 F HN 0.368 nan 8.300 nan 0.000 0.474 112 T N -1.658 113.033 114.554 0.228 0.000 2.923 112 T HA 0.651 5.002 4.350 0.001 0.000 0.281 112 T C 0.963 175.787 174.700 0.207 0.000 0.995 112 T CA -0.258 61.920 62.100 0.129 0.000 0.985 112 T CB 1.377 70.290 68.868 0.075 0.000 1.114 112 T HN 1.034 nan 8.240 nan 0.000 0.548 113 A N 0.231 123.123 122.820 0.121 0.000 1.972 113 A HA 0.237 4.557 4.320 0.001 0.000 0.219 113 A C 2.526 180.159 177.584 0.081 0.000 1.169 113 A CA 1.640 53.742 52.037 0.109 0.000 0.635 113 A CB -1.503 17.537 19.000 0.067 0.000 0.810 113 A HN 1.165 nan 8.150 nan 0.000 0.446 114 A N -1.028 121.832 122.820 0.065 0.000 1.930 114 A HA -0.058 4.263 4.320 0.001 0.000 0.217 114 A C 2.283 179.886 177.584 0.032 0.000 1.175 114 A CA 2.186 54.249 52.037 0.043 0.000 0.627 114 A CB -1.079 17.942 19.000 0.034 0.000 0.815 114 A HN 0.409 nan 8.150 nan 0.000 0.443 115 T N -0.074 114.511 114.554 0.052 0.000 2.857 115 T HA -0.078 4.272 4.350 0.001 0.000 0.266 115 T C 1.816 176.483 174.700 -0.055 0.000 1.048 115 T CA 1.393 63.502 62.100 0.015 0.000 1.139 115 T CB -0.277 68.634 68.868 0.072 0.000 0.874 115 T HN 0.305 nan 8.240 nan 0.000 0.455 116 L N 1.441 122.649 121.223 -0.025 0.000 2.093 116 L HA 0.057 4.397 4.340 0.001 0.000 0.208 116 L C 2.403 179.209 176.870 -0.107 0.000 1.085 116 L CA 1.819 56.575 54.840 -0.140 0.000 0.755 116 L CB -0.574 41.465 42.059 -0.034 0.000 0.904 116 L HN 0.255 nan 8.230 nan 0.000 0.435 117 E N -0.612 119.572 120.200 -0.026 0.000 2.077 117 E HA -0.293 4.057 4.350 0.001 0.000 0.193 117 E C 2.087 178.672 176.600 -0.025 0.000 0.989 117 E CA 1.284 57.685 56.400 0.002 0.000 0.800 117 E CB -0.157 29.576 29.700 0.055 0.000 0.746 117 E HN 0.670 nan 8.360 nan 0.000 0.452 118 E N 0.204 120.384 120.200 -0.034 0.000 2.058 118 E HA -0.239 4.111 4.350 0.001 0.000 0.194 118 E C 1.944 178.497 176.600 -0.079 0.000 0.997 118 E CA 1.336 57.711 56.400 -0.041 0.000 0.801 118 E CB 0.152 29.825 29.700 -0.045 0.000 0.746 118 E HN 0.073 nan 8.360 nan 0.000 0.450 119 K N 0.393 120.716 120.400 -0.127 0.000 2.057 119 K HA -0.124 4.196 4.320 0.001 0.000 0.206 119 K C 2.368 178.857 176.600 -0.185 0.000 1.050 119 K CA 0.765 56.955 56.287 -0.163 0.000 0.935 119 K CB -0.550 31.822 32.500 -0.214 0.000 0.715 119 K HN 0.272 nan 8.250 nan 0.000 0.439 120 L N 1.515 122.587 121.223 -0.252 0.000 1.970 120 L HA -0.268 4.072 4.340 0.001 0.000 0.212 120 L C 2.144 178.718 176.870 -0.494 0.000 1.071 120 L CA 1.359 55.893 54.840 -0.511 0.000 0.751 120 L CB -0.653 41.102 42.059 -0.507 0.000 0.889 120 L HN 0.204 nan 8.230 nan 0.000 0.432 121 N N 0.211 118.831 118.700 -0.134 0.000 2.036 121 N HA -0.257 4.483 4.740 0.001 0.000 0.195 121 N C 1.723 177.264 175.510 0.051 0.000 1.037 121 N CA 1.421 54.516 53.050 0.076 0.000 0.855 121 N CB -0.382 38.163 38.487 0.097 0.000 1.033 121 N HN 0.269 nan 8.380 nan 0.000 0.423 122 K N 0.661 121.054 120.400 -0.012 0.000 2.113 122 K HA -0.077 4.244 4.320 0.001 0.000 0.208 122 K C 1.930 178.536 176.600 0.010 0.000 1.047 122 K CA 1.008 57.294 56.287 -0.002 0.000 0.928 122 K CB -0.097 32.381 32.500 -0.036 0.000 0.716 122 K HN 0.170 nan 8.250 nan 0.000 0.446 123 I N -0.106 120.444 120.570 -0.033 0.000 2.333 123 I HA -0.191 3.980 4.170 0.001 0.000 0.246 123 I C 1.813 178.004 176.117 0.123 0.000 1.106 123 I CA 0.462 61.767 61.300 0.008 0.000 1.411 123 I CB -0.212 37.786 38.000 -0.003 0.000 1.082 123 I HN 0.037 nan 8.210 nan 0.000 0.420 124 F N 1.959 121.971 119.950 0.102 0.000 2.095 124 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 124 F C 2.671 178.508 175.800 0.062 0.000 1.104 124 F CA 1.718 59.771 58.000 0.089 0.000 1.232 124 F CB -1.017 38.028 39.000 0.075 0.000 0.987 124 F HN 0.262 nan 8.300 nan 0.000 0.475 125 E N 0.145 120.496 120.200 0.252 0.000 2.152 125 E HA -0.207 4.144 4.350 0.001 0.000 0.192 125 E C 2.131 178.794 176.600 0.104 0.000 0.983 125 E CA 1.171 57.657 56.400 0.145 0.000 0.818 125 E CB -0.495 29.270 29.700 0.108 0.000 0.758 125 E HN 0.388 nan 8.360 nan 0.000 0.467 126 K N 0.820 121.277 120.400 0.096 0.000 2.001 126 K HA -0.045 4.275 4.320 0.001 0.000 0.208 126 K C 1.788 178.430 176.600 0.070 0.000 1.048 126 K CA 0.925 57.251 56.287 0.065 0.000 0.932 126 K CB 0.037 32.565 32.500 0.047 0.000 0.715 126 K HN 0.146 nan 8.250 nan 0.000 0.437 127 L N 1.313 122.595 121.223 0.099 0.000 2.693 127 L HA 0.035 4.376 4.340 0.001 0.000 0.242 127 L C 0.954 177.879 176.870 0.092 0.000 1.157 127 L CA 1.158 56.055 54.840 0.094 0.000 0.929 127 L CB -1.152 40.983 42.059 0.127 0.000 1.103 127 L HN 0.645 nan 8.230 nan 0.000 0.430 128 G N 1.406 110.257 108.800 0.086 0.000 2.280 128 G HA2 -0.354 3.606 3.960 0.001 0.000 0.282 128 G HA3 -0.354 3.606 3.960 0.001 0.000 0.282 128 G C 0.580 175.516 174.900 0.059 0.000 1.000 128 G CA 1.224 46.363 45.100 0.065 0.000 0.751 128 G HN 0.573 nan 8.290 nan 0.000 0.515 129 M N 0.000 119.651 119.600 0.085 0.000 2.572 129 M HA 0.000 4.481 4.480 0.001 0.000 0.227 129 M CA 0.000 55.321 55.300 0.036 0.000 0.988 129 M CB 0.000 32.639 32.600 0.066 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411