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 3l4l_1_A DATA FIRST_RESID 25 DATA SEQUENCE NESVIEScSN AVQGAANDEL KVHYRANEFP DDPVTHcFVR cIGLELNLYD DATA SEQUENCE DKYGVDLQAN WENLGNSDDA DEEFVAKHRA cLEAKNLETI EDLcERAYSA DATA SEQUENCE FQcLREDYEM YQNXXXXXXX XXXXXXXXEL WSHP 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.548 175.510 0.064 0.000 1.280 25 N CA 0.000 53.084 53.050 0.057 0.000 0.885 25 N CB 0.000 38.513 38.487 0.043 0.000 1.341 26 E N 0.188 120.427 120.200 0.064 0.000 2.097 26 E HA -0.247 4.103 4.350 -0.001 0.000 0.196 26 E C 1.528 178.169 176.600 0.068 0.000 1.000 26 E CA 2.120 58.562 56.400 0.071 0.000 0.804 26 E CB -0.234 29.500 29.700 0.056 0.000 0.740 26 E HN 0.515 nan 8.360 nan 0.000 0.454 27 S N 0.252 115.981 115.700 0.049 0.000 2.359 27 S HA -0.170 4.299 4.470 -0.001 0.000 0.222 27 S C 2.101 176.725 174.600 0.040 0.000 1.038 27 S CA 1.545 59.770 58.200 0.041 0.000 1.051 27 S CB -0.410 62.808 63.200 0.030 0.000 0.944 27 S HN 0.263 nan 8.310 nan 0.000 0.433 28 V N 2.443 122.372 119.914 0.026 0.000 2.490 28 V HA -0.123 3.997 4.120 -0.001 0.000 0.250 28 V C 2.359 178.455 176.094 0.003 0.000 1.061 28 V CA 1.318 63.615 62.300 -0.005 0.000 1.064 28 V CB -0.578 31.224 31.823 -0.035 0.000 0.670 28 V HN 0.491 nan 8.190 nan 0.000 0.461 29 I N -0.104 120.510 120.570 0.072 0.000 2.179 29 I HA -0.131 4.038 4.170 -0.001 0.000 0.242 29 I C 2.627 178.893 176.117 0.249 0.000 1.088 29 I CA 1.454 62.880 61.300 0.210 0.000 1.357 29 I CB -1.149 37.018 38.000 0.277 0.000 1.051 29 I HN 0.365 nan 8.210 nan 0.000 0.409 30 E N 0.712 121.005 120.200 0.156 0.000 2.051 30 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 30 E C 2.378 179.050 176.600 0.119 0.000 0.991 30 E CA 1.253 57.733 56.400 0.132 0.000 0.799 30 E CB -0.323 29.429 29.700 0.086 0.000 0.748 30 E HN 0.353 nan 8.360 nan 0.000 0.449 31 S N 0.419 116.168 115.700 0.082 0.000 2.368 31 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 31 S C 2.202 176.842 174.600 0.066 0.000 1.029 31 S CA 0.938 59.172 58.200 0.058 0.000 0.988 31 S CB -0.304 62.913 63.200 0.028 0.000 0.838 31 S HN 0.323 nan 8.310 nan 0.000 0.462 32 c N 1.936 120.569 118.600 0.055 0.000 2.435 32 c HA -0.016 4.554 4.570 -0.001 0.000 0.279 32 c C 3.213 177.451 174.090 0.248 0.000 1.321 32 c CA 0.972 57.317 56.329 0.027 0.000 1.752 32 c CB -1.406 40.925 42.510 -0.298 0.000 1.959 32 c HN 0.784 nan 8.230 nan 0.000 0.500 33 S N 1.318 117.240 115.700 0.370 0.000 2.423 33 S HA -0.125 4.345 4.470 -0.001 0.000 0.231 33 S C 1.513 176.220 174.600 0.178 0.000 1.014 33 S CA 1.494 59.889 58.200 0.325 0.000 0.965 33 S CB -0.457 62.894 63.200 0.253 0.000 0.785 33 S HN 0.642 nan 8.310 nan 0.000 0.495 34 N N 1.823 120.602 118.700 0.132 0.000 2.368 34 N HA 0.256 4.996 4.740 -0.001 0.000 0.176 34 N C 1.871 177.424 175.510 0.073 0.000 1.021 34 N CA 1.133 54.233 53.050 0.085 0.000 0.888 34 N CB -0.536 37.990 38.487 0.064 0.000 0.995 34 N HN 0.589 nan 8.380 nan 0.000 0.437 35 A N 0.610 123.475 122.820 0.074 0.000 2.014 35 A HA 0.057 4.377 4.320 -0.001 0.000 0.218 35 A C 0.899 178.519 177.584 0.060 0.000 1.163 35 A CA 0.552 52.620 52.037 0.051 0.000 0.652 35 A CB 0.021 19.039 19.000 0.030 0.000 0.808 35 A HN 0.023 nan 8.150 nan 0.000 0.449 36 V N 1.204 121.175 119.914 0.095 0.000 2.370 36 V HA 0.199 4.318 4.120 -0.001 0.000 0.279 36 V C 0.204 176.350 176.094 0.087 0.000 1.029 36 V CA -0.658 61.702 62.300 0.099 0.000 0.870 36 V CB 1.062 32.982 31.823 0.161 0.000 0.984 36 V HN 0.617 nan 8.190 nan 0.000 0.451 37 Q N 3.477 123.312 119.800 0.058 0.000 2.263 37 Q HA 0.307 4.646 4.340 -0.001 0.000 0.289 37 Q C 1.269 177.295 176.000 0.043 0.000 1.061 37 Q CA 1.325 57.154 55.803 0.043 0.000 0.927 37 Q CB 0.243 28.998 28.738 0.029 0.000 1.154 37 Q HN 1.174 nan 8.270 nan 0.000 0.378 38 G N 2.618 111.439 108.800 0.035 0.000 2.225 38 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.254 38 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.254 38 G C 0.668 175.588 174.900 0.034 0.000 0.988 38 G CA 0.369 45.483 45.100 0.023 0.000 0.625 38 G HN 0.963 nan 8.290 nan 0.000 0.527 39 A N 0.107 122.972 122.820 0.074 0.000 2.169 39 A HA 0.671 4.991 4.320 -0.001 0.000 0.212 39 A C 1.905 179.531 177.584 0.069 0.000 1.153 39 A CA 1.713 53.812 52.037 0.105 0.000 0.756 39 A CB -0.164 18.968 19.000 0.220 0.000 0.813 39 A HN 1.873 nan 8.150 nan 0.000 0.471 40 A N 0.687 123.540 122.820 0.054 0.000 3.135 40 A HA 0.425 4.745 4.320 -0.001 0.000 0.253 40 A C 0.058 177.639 177.584 -0.005 0.000 1.638 40 A CA -0.270 51.789 52.037 0.036 0.000 1.295 40 A CB -1.201 17.823 19.000 0.041 0.000 1.106 40 A HN 0.447 nan 8.150 nan 0.000 0.648 41 N N -0.131 118.544 118.700 -0.041 0.000 2.399 41 N HA 0.285 5.024 4.740 -0.001 0.000 0.284 41 N C 0.162 175.603 175.510 -0.116 0.000 1.025 41 N CA -0.534 52.473 53.050 -0.072 0.000 0.885 41 N CB 1.314 39.752 38.487 -0.082 0.000 1.339 41 N HN 0.147 nan 8.380 nan 0.000 0.487 42 D N 1.652 121.996 120.400 -0.094 0.000 2.106 42 D HA -0.226 4.413 4.640 -0.001 0.000 0.191 42 D C 1.085 177.289 176.300 -0.159 0.000 0.997 42 D CA 1.419 55.354 54.000 -0.108 0.000 0.834 42 D CB 0.151 40.902 40.800 -0.081 0.000 0.956 42 D HN 0.781 nan 8.370 nan 0.000 0.448 43 E N -0.115 119.996 120.200 -0.148 0.000 2.106 43 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 43 E C 2.317 178.793 176.600 -0.206 0.000 0.984 43 E CA 0.390 56.692 56.400 -0.164 0.000 0.806 43 E CB -0.015 29.627 29.700 -0.097 0.000 0.750 43 E HN 0.213 nan 8.360 nan 0.000 0.458 44 L N 0.369 121.426 121.223 -0.277 0.000 2.072 44 L HA -0.124 4.215 4.340 -0.001 0.000 0.205 44 L C 2.472 178.723 176.870 -1.031 0.000 1.079 44 L CA 1.107 55.599 54.840 -0.581 0.000 0.752 44 L CB -0.215 41.492 42.059 -0.587 0.000 0.906 44 L HN 0.030 nan 8.230 nan 0.000 0.436 45 K N -0.470 119.549 120.400 -0.636 0.000 2.211 45 K HA -0.112 4.208 4.320 -0.001 0.000 0.203 45 K C 2.013 178.441 176.600 -0.287 0.000 1.050 45 K CA 0.768 56.806 56.287 -0.415 0.000 0.945 45 K CB -0.067 32.341 32.500 -0.154 0.000 0.732 45 K HN 0.096 nan 8.250 nan 0.000 0.451 46 V N 1.247 120.976 119.914 -0.309 0.000 2.295 46 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 46 V C 2.172 178.078 176.094 -0.313 0.000 1.049 46 V CA 1.728 63.857 62.300 -0.285 0.000 1.024 46 V CB -0.539 31.083 31.823 -0.335 0.000 0.648 46 V HN 0.395 nan 8.190 nan 0.000 0.447 47 H N -1.151 117.722 119.070 -0.328 0.000 2.319 47 H HA -0.166 4.390 4.556 -0.001 0.000 0.299 47 H C 2.384 177.554 175.328 -0.263 0.000 1.092 47 H CA 2.253 58.122 56.048 -0.298 0.000 1.302 47 H CB -0.440 29.121 29.762 -0.334 0.000 1.373 47 H HN 0.455 nan 8.280 nan 0.000 0.497 48 Y N 1.090 121.287 120.300 -0.171 0.000 2.181 48 Y HA -0.128 4.421 4.550 -0.000 0.000 0.288 48 Y C 2.657 178.514 175.900 -0.073 0.000 1.146 48 Y CA 0.664 58.651 58.100 -0.189 0.000 1.164 48 Y CB -0.655 37.747 38.460 -0.096 0.000 0.982 48 Y HN 0.071 nan 8.280 nan 0.000 0.515 49 R N -0.290 120.270 120.500 0.099 0.000 2.235 49 R HA 0.087 4.426 4.340 -0.001 0.000 0.213 49 R C 1.780 178.093 176.300 0.020 0.000 1.059 49 R CA 0.761 56.905 56.100 0.073 0.000 0.997 49 R CB -0.220 30.102 30.300 0.036 0.000 0.884 49 R HN 0.202 nan 8.270 nan 0.000 0.462 50 A N 0.645 123.443 122.820 -0.037 0.000 2.415 50 A HA 0.106 4.425 4.320 -0.001 0.000 0.248 50 A C -0.077 177.471 177.584 -0.060 0.000 1.299 50 A CA -0.274 51.736 52.037 -0.046 0.000 0.899 50 A CB -0.410 18.547 19.000 -0.072 0.000 0.997 50 A HN 0.465 nan 8.150 nan 0.000 0.506 51 N N 0.316 118.954 118.700 -0.103 0.000 2.708 51 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 51 N C -0.545 174.767 175.510 -0.331 0.000 1.097 51 N CA 1.148 54.113 53.050 -0.141 0.000 0.710 51 N CB -0.800 37.775 38.487 0.147 0.000 1.032 51 N HN 0.889 nan 8.380 nan 0.000 0.551 52 E N 0.184 120.068 120.200 -0.527 0.000 2.187 52 E HA 0.472 4.821 4.350 -0.001 0.000 0.268 52 E C -0.994 175.294 176.600 -0.519 0.000 0.896 52 E CA -0.696 55.518 56.400 -0.311 0.000 0.766 52 E CB 1.029 30.725 29.700 -0.007 0.000 1.142 52 E HN 0.099 nan 8.360 nan 0.000 0.408 53 F N 2.064 122.185 119.950 0.286 0.000 2.552 53 F HA 0.322 4.849 4.527 -0.000 0.000 0.369 53 F C -2.322 173.676 175.800 0.329 0.000 1.112 53 F CA -2.314 55.889 58.000 0.339 0.000 1.129 53 F CB 1.339 40.528 39.000 0.315 0.000 1.360 53 F HN 0.263 nan 8.300 nan 0.000 0.473 54 P HA -0.054 nan 4.420 nan 0.000 0.268 54 P C -0.161 177.200 177.300 0.101 0.000 1.208 54 P CA -0.103 63.045 63.100 0.080 0.000 0.777 54 P CB 0.751 32.361 31.700 -0.151 0.000 0.875 55 D N 1.881 122.328 120.400 0.078 0.000 2.558 55 D HA 0.084 4.724 4.640 -0.001 0.000 0.221 55 D C -0.736 175.435 176.300 -0.215 0.000 1.143 55 D CA -0.061 53.936 54.000 -0.005 0.000 1.010 55 D CB -0.965 39.953 40.800 0.197 0.000 1.068 55 D HN 0.353 nan 8.370 nan 0.000 0.511 56 D N -0.321 119.766 120.400 -0.522 0.000 2.581 56 D HA 0.382 5.022 4.640 -0.001 0.000 0.232 56 D C -2.277 173.471 176.300 -0.920 0.000 1.143 56 D CA -1.602 52.074 54.000 -0.541 0.000 0.881 56 D CB 1.799 42.443 40.800 -0.259 0.000 1.500 56 D HN -0.186 nan 8.370 nan 0.000 0.458 57 P HA -0.122 nan 4.420 nan 0.000 0.217 57 P C 1.398 178.568 177.300 -0.217 0.000 1.150 57 P CA 0.545 63.395 63.100 -0.416 0.000 0.832 57 P CB 0.200 31.801 31.700 -0.164 0.000 0.787 58 V N -0.507 119.319 119.914 -0.147 0.000 2.307 58 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 58 V C 2.339 178.462 176.094 0.048 0.000 1.045 58 V CA 2.500 64.790 62.300 -0.018 0.000 1.024 58 V CB -1.837 29.991 31.823 0.007 0.000 0.651 58 V HN 0.161 nan 8.190 nan 0.000 0.449 59 T N -1.065 113.499 114.554 0.018 0.000 2.746 59 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 59 T C 1.644 176.413 174.700 0.114 0.000 1.039 59 T CA 1.917 64.100 62.100 0.139 0.000 1.142 59 T CB -0.432 68.549 68.868 0.188 0.000 0.866 59 T HN 0.656 nan 8.240 nan 0.000 0.444 60 H N -0.264 118.728 119.070 -0.130 0.000 2.289 60 H HA -0.128 4.427 4.556 -0.001 0.000 0.296 60 H C 2.558 177.870 175.328 -0.027 0.000 1.091 60 H CA 1.271 57.240 56.048 -0.132 0.000 1.274 60 H CB -0.305 29.354 29.762 -0.171 0.000 1.364 60 H HN 0.364 nan 8.280 nan 0.000 0.490 61 c N 0.272 118.948 118.600 0.126 0.000 2.450 61 c HA -0.116 4.454 4.570 -0.001 0.000 0.279 61 c C 2.579 176.695 174.090 0.042 0.000 1.335 61 c CA 0.297 56.668 56.329 0.070 0.000 1.749 61 c CB -1.147 41.404 42.510 0.069 0.000 1.963 61 c HN 0.505 nan 8.230 nan 0.000 0.501 62 F N 1.588 121.484 119.950 -0.090 0.000 2.102 62 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 62 F C 2.238 177.875 175.800 -0.272 0.000 1.105 62 F CA 1.676 59.566 58.000 -0.183 0.000 1.239 62 F CB -0.479 38.339 39.000 -0.304 0.000 0.991 62 F HN 0.011 nan 8.300 nan 0.000 0.474 63 V N 1.259 121.036 119.914 -0.228 0.000 2.332 63 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 63 V C 2.611 178.439 176.094 -0.444 0.000 1.055 63 V CA 2.314 64.312 62.300 -0.503 0.000 1.038 63 V CB -0.831 30.725 31.823 -0.445 0.000 0.651 63 V HN 0.362 nan 8.190 nan 0.000 0.450 64 R N -0.460 119.881 120.500 -0.266 0.000 2.083 64 R HA -0.244 4.096 4.340 -0.001 0.000 0.237 64 R C 2.444 178.651 176.300 -0.156 0.000 1.137 64 R CA 2.308 58.288 56.100 -0.199 0.000 0.951 64 R CB -0.929 29.323 30.300 -0.079 0.000 0.851 64 R HN 0.587 nan 8.270 nan 0.000 0.434 65 c N 0.490 118.967 118.600 -0.205 0.000 2.413 65 c HA -0.078 4.492 4.570 -0.001 0.000 0.276 65 c C 2.606 176.539 174.090 -0.262 0.000 1.248 65 c CA 0.510 56.718 56.329 -0.202 0.000 1.742 65 c CB -0.957 41.419 42.510 -0.223 0.000 2.017 65 c HN 0.597 nan 8.230 nan 0.000 0.481 66 I N 1.408 121.709 120.570 -0.449 0.000 2.252 66 I HA -0.042 4.128 4.170 -0.001 0.000 0.245 66 I C 2.801 178.783 176.117 -0.225 0.000 1.102 66 I CA 1.933 62.989 61.300 -0.406 0.000 1.385 66 I CB -2.092 35.554 38.000 -0.589 0.000 1.064 66 I HN 0.518 nan 8.210 nan 0.000 0.414 67 G N 1.183 109.863 108.800 -0.200 0.000 2.418 67 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 67 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 67 G C 1.837 176.802 174.900 0.109 0.000 1.158 67 G CA 0.398 45.489 45.100 -0.015 0.000 0.771 67 G HN 0.302 nan 8.290 nan 0.000 0.545 68 L N 0.053 121.331 121.223 0.092 0.000 2.056 68 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 68 L C 2.954 179.858 176.870 0.056 0.000 1.078 68 L CA 1.004 55.906 54.840 0.103 0.000 0.749 68 L CB -0.354 41.748 42.059 0.071 0.000 0.901 68 L HN 0.155 nan 8.230 nan 0.000 0.433 69 E N 0.326 120.526 120.200 -0.001 0.000 2.106 69 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 69 E C 2.165 178.771 176.600 0.010 0.000 0.984 69 E CA 1.059 57.454 56.400 -0.008 0.000 0.806 69 E CB -0.049 29.623 29.700 -0.048 0.000 0.750 69 E HN 0.501 nan 8.360 nan 0.000 0.458 70 L N 0.897 122.124 121.223 0.006 0.000 2.591 70 L HA 0.059 4.399 4.340 -0.001 0.000 0.228 70 L C 0.018 176.924 176.870 0.059 0.000 1.133 70 L CA -0.039 54.814 54.840 0.021 0.000 0.880 70 L CB -0.283 41.775 42.059 -0.000 0.000 1.033 70 L HN 0.048 nan 8.230 nan 0.000 0.450 71 N N -0.024 118.737 118.700 0.101 0.000 2.747 71 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 71 N C 0.694 176.297 175.510 0.156 0.000 1.107 71 N CA 0.721 53.873 53.050 0.172 0.000 0.707 71 N CB -1.488 37.084 38.487 0.142 0.000 1.054 71 N HN 0.381 nan 8.380 nan 0.000 0.555 72 L N -1.856 119.457 121.223 0.151 0.000 2.477 72 L HA 0.158 4.497 4.340 -0.001 0.000 0.220 72 L C 0.510 177.535 176.870 0.259 0.000 1.106 72 L CA 0.457 55.372 54.840 0.126 0.000 0.851 72 L CB 0.072 42.209 42.059 0.130 0.000 0.994 72 L HN 0.274 nan 8.230 nan 0.000 0.462 73 Y N -0.447 119.996 120.300 0.238 0.000 2.571 73 Y HA 0.472 5.022 4.550 -0.000 0.000 0.341 73 Y C -1.790 174.311 175.900 0.334 0.000 1.076 73 Y CA -1.483 56.798 58.100 0.301 0.000 1.029 73 Y CB 1.852 40.389 38.460 0.127 0.000 1.308 73 Y HN -0.172 nan 8.280 nan 0.000 0.461 74 D N 3.049 123.020 120.400 -0.715 0.000 2.947 74 D HA 0.165 4.805 4.640 -0.001 0.000 0.224 74 D C -0.566 175.186 176.300 -0.914 0.000 1.230 74 D CA -0.289 53.362 54.000 -0.581 0.000 0.871 74 D CB 2.120 42.639 40.800 -0.469 0.000 1.671 74 D HN 0.749 nan 8.370 nan 0.000 0.507 75 D N 2.029 122.152 120.400 -0.461 0.000 2.149 75 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 75 D C 1.448 177.542 176.300 -0.342 0.000 0.990 75 D CA 1.135 54.973 54.000 -0.269 0.000 0.839 75 D CB 0.506 41.246 40.800 -0.100 0.000 0.948 75 D HN 0.445 nan 8.370 nan 0.000 0.460 76 K N -0.608 119.515 120.400 -0.462 0.000 2.168 76 K HA -0.044 4.276 4.320 -0.001 0.000 0.201 76 K C 1.347 177.548 176.600 -0.665 0.000 1.049 76 K CA 0.328 56.252 56.287 -0.605 0.000 0.974 76 K CB 0.159 32.146 32.500 -0.854 0.000 0.792 76 K HN 0.027 nan 8.250 nan 0.000 0.463 77 Y N 0.503 120.585 120.300 -0.363 0.000 2.457 77 Y HA 0.270 4.819 4.550 -0.001 0.000 0.263 77 Y C 1.179 177.036 175.900 -0.072 0.000 1.164 77 Y CA 0.254 58.181 58.100 -0.288 0.000 1.274 77 Y CB 0.483 38.527 38.460 -0.692 0.000 1.097 77 Y HN 0.380 nan 8.280 nan 0.000 0.523 78 G N 0.232 108.913 108.800 -0.197 0.000 2.512 78 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.254 78 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.254 78 G C -0.686 174.323 174.900 0.183 0.000 1.199 78 G CA -0.400 44.610 45.100 -0.149 0.000 0.941 78 G HN 0.012 nan 8.290 nan 0.000 0.569 79 V N 1.842 121.974 119.914 0.363 0.000 2.465 79 V HA 0.469 4.588 4.120 -0.001 0.000 0.279 79 V C 0.144 176.338 176.094 0.166 0.000 1.045 79 V CA 0.274 62.782 62.300 0.345 0.000 0.938 79 V CB 1.610 33.590 31.823 0.262 0.000 0.986 79 V HN 0.748 nan 8.190 nan 0.000 0.467 80 D N 4.125 124.386 120.400 -0.232 0.000 2.393 80 D HA 0.219 4.859 4.640 -0.001 0.000 0.232 80 D C 0.846 176.979 176.300 -0.279 0.000 1.192 80 D CA 0.017 53.562 54.000 -0.759 0.000 0.882 80 D CB 0.984 40.870 40.800 -1.524 0.000 1.038 80 D HN 0.437 nan 8.370 nan 0.000 0.499 81 L N 2.757 123.903 121.223 -0.128 0.000 2.156 81 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 81 L C 2.217 179.169 176.870 0.136 0.000 1.095 81 L CA 0.615 55.505 54.840 0.082 0.000 0.770 81 L CB -0.199 41.933 42.059 0.121 0.000 0.914 81 L HN 0.405 nan 8.230 nan 0.000 0.439 82 Q N 0.663 120.446 119.800 -0.028 0.000 2.046 82 Q HA -0.157 4.183 4.340 -0.001 0.000 0.200 82 Q C 2.243 178.249 176.000 0.010 0.000 0.975 82 Q CA 2.107 57.901 55.803 -0.014 0.000 0.836 82 Q CB -0.259 28.428 28.738 -0.085 0.000 0.896 82 Q HN 0.394 nan 8.270 nan 0.000 0.428 83 A N 0.643 123.408 122.820 -0.093 0.000 1.908 83 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 83 A C 1.975 179.558 177.584 -0.001 0.000 1.181 83 A CA 1.746 53.741 52.037 -0.069 0.000 0.627 83 A CB -0.781 18.134 19.000 -0.142 0.000 0.818 83 A HN 0.540 nan 8.150 nan 0.000 0.445 84 N N -1.197 117.529 118.700 0.044 0.000 2.188 84 N HA -0.165 4.575 4.740 -0.001 0.000 0.184 84 N C 1.696 177.196 175.510 -0.017 0.000 1.018 84 N CA 1.243 54.351 53.050 0.095 0.000 0.858 84 N CB -0.371 38.217 38.487 0.167 0.000 0.989 84 N HN 0.831 nan 8.380 nan 0.000 0.426 85 W N 2.606 123.755 121.300 -0.251 0.000 2.318 85 W HA -0.212 4.447 4.660 -0.001 0.000 0.313 85 W C 1.325 177.614 176.519 -0.384 0.000 1.221 85 W CA 1.385 58.400 57.345 -0.550 0.000 1.266 85 W CB 0.027 29.148 29.460 -0.564 0.000 1.150 85 W HN 0.173 nan 8.180 nan 0.000 0.496 86 E N -0.219 119.878 120.200 -0.171 0.000 2.152 86 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 86 E C 1.667 178.121 176.600 -0.243 0.000 0.983 86 E CA 1.011 57.276 56.400 -0.225 0.000 0.818 86 E CB -0.475 29.183 29.700 -0.070 0.000 0.758 86 E HN 0.119 nan 8.360 nan 0.000 0.467 87 N N 0.450 119.051 118.700 -0.165 0.000 2.515 87 N HA -0.042 4.698 4.740 -0.001 0.000 0.185 87 N C 0.752 176.107 175.510 -0.258 0.000 1.109 87 N CA 0.407 53.409 53.050 -0.080 0.000 0.903 87 N CB 0.196 38.752 38.487 0.115 0.000 0.969 87 N HN 0.083 nan 8.380 nan 0.000 0.450 88 L N -0.965 119.906 121.223 -0.588 0.000 2.791 88 L HA 0.351 4.690 4.340 -0.001 0.000 0.239 88 L C 0.893 176.982 176.870 -1.301 0.000 1.203 88 L CA 0.015 54.196 54.840 -1.098 0.000 1.002 88 L CB -0.016 41.501 42.059 -0.904 0.000 1.295 88 L HN 0.176 nan 8.230 nan 0.000 0.504 89 G N 0.059 108.359 108.800 -0.833 0.000 2.149 89 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.235 89 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.235 89 G C -0.255 174.372 174.900 -0.456 0.000 1.018 89 G CA -0.157 44.657 45.100 -0.476 0.000 0.728 89 G HN 0.531 nan 8.290 nan 0.000 0.508 90 N N -0.616 117.725 118.700 -0.598 0.000 2.319 90 N HA 0.638 5.378 4.740 -0.001 0.000 0.305 90 N C 0.804 176.132 175.510 -0.303 0.000 1.103 90 N CA -0.281 52.412 53.050 -0.595 0.000 0.815 90 N CB 1.681 39.356 38.487 -1.355 0.000 1.288 90 N HN 0.254 nan 8.380 nan 0.000 0.493 91 S N -1.655 113.963 115.700 -0.137 0.000 2.603 91 S HA 0.110 4.580 4.470 -0.001 0.000 0.232 91 S C -0.096 174.530 174.600 0.044 0.000 1.016 91 S CA -0.484 57.691 58.200 -0.040 0.000 0.976 91 S CB -0.257 62.922 63.200 -0.035 0.000 0.921 91 S HN 0.674 nan 8.310 nan 0.000 0.516 92 D N 0.818 121.297 120.400 0.132 0.000 2.487 92 D HA 0.344 4.983 4.640 -0.001 0.000 0.262 92 D C -0.916 175.514 176.300 0.216 0.000 1.130 92 D CA -0.619 53.480 54.000 0.166 0.000 1.038 92 D CB -0.075 40.818 40.800 0.155 0.000 1.142 92 D HN -0.166 nan 8.370 nan 0.000 0.575 93 D N -0.508 119.925 120.400 0.055 0.000 2.455 93 D HA 0.350 4.990 4.640 -0.001 0.000 0.241 93 D C 0.020 176.088 176.300 -0.387 0.000 1.138 93 D CA 0.096 54.038 54.000 -0.097 0.000 0.877 93 D CB 0.585 41.322 40.800 -0.105 0.000 1.187 93 D HN 0.538 nan 8.370 nan 0.000 0.451 94 A N 2.922 125.269 122.820 -0.790 0.000 2.540 94 A HA 0.004 4.324 4.320 -0.001 0.000 0.239 94 A C 0.148 177.078 177.584 -1.090 0.000 1.061 94 A CA -0.241 50.738 52.037 -1.763 0.000 0.758 94 A CB 0.137 18.500 19.000 -1.063 0.000 0.991 94 A HN 0.411 nan 8.150 nan 0.000 0.502 95 D N 1.206 120.808 120.400 -1.330 0.000 2.525 95 D HA -0.020 4.620 4.640 -0.001 0.000 0.235 95 D C 1.341 177.458 176.300 -0.305 0.000 1.137 95 D CA 0.520 54.194 54.000 -0.544 0.000 0.868 95 D CB 0.563 41.161 40.800 -0.337 0.000 1.180 95 D HN 0.777 nan 8.370 nan 0.000 0.465 96 E N 2.028 122.123 120.200 -0.175 0.000 2.097 96 E HA -0.252 4.097 4.350 -0.001 0.000 0.196 96 E C 1.391 177.953 176.600 -0.064 0.000 1.000 96 E CA 1.133 57.471 56.400 -0.105 0.000 0.804 96 E CB 0.231 29.885 29.700 -0.077 0.000 0.740 96 E HN 0.567 nan 8.360 nan 0.000 0.454 97 E N 0.175 120.348 120.200 -0.044 0.000 2.208 97 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 97 E C 2.037 178.633 176.600 -0.006 0.000 0.988 97 E CA 0.640 57.025 56.400 -0.026 0.000 0.828 97 E CB -0.755 28.938 29.700 -0.012 0.000 0.763 97 E HN 0.394 nan 8.360 nan 0.000 0.478 98 F N 2.469 122.351 119.950 -0.114 0.000 2.102 98 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 98 F C 2.194 178.004 175.800 0.016 0.000 1.105 98 F CA 1.442 59.426 58.000 -0.026 0.000 1.239 98 F CB -0.120 38.849 39.000 -0.050 0.000 0.991 98 F HN -0.173 nan 8.300 nan 0.000 0.474 99 V N 0.676 120.649 119.914 0.098 0.000 2.261 99 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 99 V C 2.776 178.835 176.094 -0.058 0.000 1.047 99 V CA 1.870 64.184 62.300 0.024 0.000 1.015 99 V CB -1.646 30.178 31.823 0.002 0.000 0.642 99 V HN 0.489 nan 8.190 nan 0.000 0.446 100 A N 1.225 124.004 122.820 -0.069 0.000 1.883 100 A HA -0.294 4.026 4.320 -0.001 0.000 0.217 100 A C 2.295 179.804 177.584 -0.125 0.000 1.186 100 A CA 2.515 54.504 52.037 -0.080 0.000 0.624 100 A CB -0.586 18.373 19.000 -0.069 0.000 0.822 100 A HN 0.738 nan 8.150 nan 0.000 0.444 101 K N -1.684 118.596 120.400 -0.201 0.000 2.057 101 K HA -0.213 4.107 4.320 -0.001 0.000 0.207 101 K C 1.861 178.248 176.600 -0.356 0.000 1.049 101 K CA 1.669 57.780 56.287 -0.294 0.000 0.931 101 K CB -0.596 31.676 32.500 -0.380 0.000 0.714 101 K HN 0.569 nan 8.250 nan 0.000 0.440 102 H N 0.993 119.908 119.070 -0.259 0.000 2.363 102 H HA 0.095 4.651 4.556 -0.001 0.000 0.301 102 H C 2.274 177.531 175.328 -0.119 0.000 1.074 102 H CA 1.112 57.013 56.048 -0.244 0.000 1.354 102 H CB -0.013 29.497 29.762 -0.419 0.000 1.397 102 H HN 0.259 nan 8.280 nan 0.000 0.516 103 R N 0.535 121.038 120.500 0.006 0.000 2.096 103 R HA -0.132 4.207 4.340 -0.001 0.000 0.240 103 R C 2.460 178.753 176.300 -0.013 0.000 1.139 103 R CA 1.278 57.382 56.100 0.006 0.000 0.952 103 R CB -0.320 29.969 30.300 -0.018 0.000 0.854 103 R HN 0.235 nan 8.270 nan 0.000 0.436 104 A N 0.570 123.364 122.820 -0.043 0.000 1.873 104 A HA -0.212 4.107 4.320 -0.001 0.000 0.215 104 A C 2.470 180.039 177.584 -0.026 0.000 1.186 104 A CA 1.529 53.541 52.037 -0.043 0.000 0.616 104 A CB -1.099 17.864 19.000 -0.062 0.000 0.823 104 A HN 0.577 nan 8.150 nan 0.000 0.442 105 c N -0.371 118.207 118.600 -0.037 0.000 2.413 105 c HA -0.101 4.469 4.570 -0.001 0.000 0.276 105 c C 2.644 176.755 174.090 0.035 0.000 1.236 105 c CA 1.354 57.676 56.329 -0.013 0.000 1.735 105 c CB -1.611 40.886 42.510 -0.022 0.000 2.031 105 c HN 0.579 nan 8.230 nan 0.000 0.474 106 L N 0.388 121.655 121.223 0.074 0.000 2.093 106 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 106 L C 2.709 179.672 176.870 0.154 0.000 1.085 106 L CA 1.901 56.828 54.840 0.146 0.000 0.755 106 L CB -0.784 41.419 42.059 0.240 0.000 0.904 106 L HN 0.430 nan 8.230 nan 0.000 0.435 107 E N 0.218 120.463 120.200 0.075 0.000 2.110 107 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 107 E C 2.209 178.837 176.600 0.047 0.000 0.988 107 E CA 1.092 57.513 56.400 0.035 0.000 0.804 107 E CB -0.168 29.514 29.700 -0.030 0.000 0.745 107 E HN 0.499 nan 8.360 nan 0.000 0.458 108 A N 1.235 124.076 122.820 0.034 0.000 2.172 108 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 108 A C 1.659 179.266 177.584 0.038 0.000 1.154 108 A CA 0.851 52.904 52.037 0.026 0.000 0.701 108 A CB -0.083 18.923 19.000 0.010 0.000 0.789 108 A HN 0.035 nan 8.150 nan 0.000 0.465 109 K N -0.106 120.329 120.400 0.059 0.000 2.426 109 K HA 0.027 4.347 4.320 -0.001 0.000 0.193 109 K C -0.345 176.295 176.600 0.066 0.000 1.028 109 K CA 0.179 56.501 56.287 0.058 0.000 1.047 109 K CB 0.006 32.543 32.500 0.062 0.000 0.821 109 K HN 0.463 nan 8.250 nan 0.000 0.513 110 N N 1.555 120.305 118.700 0.083 0.000 2.725 110 N HA -0.194 4.545 4.740 -0.001 0.000 0.251 110 N C 0.705 176.263 175.510 0.080 0.000 1.031 110 N CA 0.438 53.536 53.050 0.080 0.000 0.720 110 N CB -1.692 36.825 38.487 0.050 0.000 0.930 110 N HN 0.259 nan 8.380 nan 0.000 0.543 111 L N 0.435 121.722 121.223 0.107 0.000 2.079 111 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 111 L C 2.500 179.391 176.870 0.034 0.000 1.081 111 L CA 1.748 56.622 54.840 0.057 0.000 0.752 111 L CB -0.333 41.729 42.059 0.005 0.000 0.896 111 L HN 0.371 nan 8.230 nan 0.000 0.433 112 E N 0.357 120.590 120.200 0.055 0.000 2.409 112 E HA -0.203 4.146 4.350 -0.001 0.000 0.198 112 E C 1.639 178.253 176.600 0.023 0.000 1.024 112 E CA 1.654 58.073 56.400 0.032 0.000 0.861 112 E CB -0.442 29.293 29.700 0.057 0.000 0.788 112 E HN 0.577 nan 8.360 nan 0.000 0.521 113 T N -1.459 113.113 114.554 0.030 0.000 3.040 113 T HA 0.259 4.608 4.350 -0.001 0.000 0.250 113 T C 1.042 175.754 174.700 0.020 0.000 1.058 113 T CA -0.412 61.702 62.100 0.023 0.000 0.988 113 T CB -0.302 68.582 68.868 0.026 0.000 0.993 113 T HN 0.063 nan 8.240 nan 0.000 0.519 114 I N 2.393 122.975 120.570 0.021 0.000 2.322 114 I HA 0.283 4.453 4.170 -0.001 0.000 0.292 114 I C 1.464 177.590 176.117 0.015 0.000 1.060 114 I CA -0.360 60.951 61.300 0.019 0.000 1.309 114 I CB 1.315 39.327 38.000 0.020 0.000 1.415 114 I HN 0.220 nan 8.210 nan 0.000 0.492 115 E N 4.236 124.444 120.200 0.014 0.000 2.107 115 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 115 E C 0.774 177.382 176.600 0.013 0.000 0.982 115 E CA 0.580 56.986 56.400 0.010 0.000 0.809 115 E CB 0.302 30.007 29.700 0.010 0.000 0.756 115 E HN 0.593 nan 8.360 nan 0.000 0.459 116 D N 0.458 120.869 120.400 0.019 0.000 2.339 116 D HA -0.034 4.606 4.640 -0.001 0.000 0.256 116 D C 1.187 177.503 176.300 0.027 0.000 1.214 116 D CA -0.035 53.980 54.000 0.025 0.000 0.877 116 D CB 0.993 41.814 40.800 0.035 0.000 1.111 116 D HN 0.208 nan 8.370 nan 0.000 0.478 117 L N 3.134 124.376 121.223 0.032 0.000 2.131 117 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 117 L C 2.542 179.440 176.870 0.047 0.000 1.092 117 L CA 0.749 55.616 54.840 0.046 0.000 0.759 117 L CB -0.313 41.772 42.059 0.044 0.000 0.903 117 L HN 0.549 nan 8.230 nan 0.000 0.435 118 c N -0.546 118.078 118.600 0.041 0.000 2.466 118 c HA -0.130 4.440 4.570 -0.001 0.000 0.278 118 c C 2.733 176.824 174.090 0.001 0.000 1.288 118 c CA 0.482 56.836 56.329 0.041 0.000 1.722 118 c CB -0.594 41.967 42.510 0.085 0.000 2.017 118 c HN 0.536 nan 8.230 nan 0.000 0.488 119 E N 0.997 121.184 120.200 -0.022 0.000 2.110 119 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 119 E C 2.452 179.004 176.600 -0.079 0.000 0.988 119 E CA 0.915 57.224 56.400 -0.152 0.000 0.804 119 E CB -0.214 29.446 29.700 -0.066 0.000 0.745 119 E HN 0.535 nan 8.360 nan 0.000 0.458 120 R N 0.050 120.539 120.500 -0.018 0.000 2.073 120 R HA -0.146 4.194 4.340 -0.001 0.000 0.234 120 R C 2.235 178.518 176.300 -0.029 0.000 1.134 120 R CA 1.357 57.465 56.100 0.013 0.000 0.952 120 R CB -0.283 30.053 30.300 0.060 0.000 0.850 120 R HN 0.186 nan 8.270 nan 0.000 0.433 121 A N -0.071 122.677 122.820 -0.120 0.000 1.902 121 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 121 A C 2.039 179.432 177.584 -0.319 0.000 1.181 121 A CA 1.315 53.032 52.037 -0.534 0.000 0.623 121 A CB -0.896 17.757 19.000 -0.579 0.000 0.818 121 A HN 0.615 nan 8.150 nan 0.000 0.443 122 Y N 0.430 120.572 120.300 -0.263 0.000 2.181 122 Y HA -0.170 4.379 4.550 -0.001 0.000 0.288 122 Y C 2.950 178.816 175.900 -0.057 0.000 1.146 122 Y CA 1.807 59.813 58.100 -0.156 0.000 1.164 122 Y CB -0.223 38.078 38.460 -0.265 0.000 0.982 122 Y HN 0.344 nan 8.280 nan 0.000 0.515 123 S N -0.147 115.547 115.700 -0.010 0.000 2.368 123 S HA -0.224 4.246 4.470 -0.001 0.000 0.225 123 S C 2.214 176.783 174.600 -0.052 0.000 1.030 123 S CA 1.266 59.450 58.200 -0.028 0.000 0.999 123 S CB -0.736 62.469 63.200 0.010 0.000 0.844 123 S HN 0.608 nan 8.310 nan 0.000 0.459 124 A N 0.444 123.240 122.820 -0.041 0.000 1.898 124 A HA 0.019 4.338 4.320 -0.001 0.000 0.216 124 A C 1.998 179.567 177.584 -0.024 0.000 1.181 124 A CA 1.460 53.502 52.037 0.007 0.000 0.620 124 A CB -1.095 17.957 19.000 0.088 0.000 0.819 124 A HN 0.716 nan 8.150 nan 0.000 0.442 125 F N 0.999 120.804 119.950 -0.242 0.000 2.202 125 F HA -0.243 4.283 4.527 -0.001 0.000 0.301 125 F C 2.363 178.041 175.800 -0.204 0.000 1.082 125 F CA 2.069 59.918 58.000 -0.251 0.000 1.313 125 F CB -0.193 38.570 39.000 -0.395 0.000 1.024 125 F HN 0.332 nan 8.300 nan 0.000 0.495 126 Q N -0.760 118.832 119.800 -0.346 0.000 2.226 126 Q HA -0.223 4.116 4.340 -0.001 0.000 0.204 126 Q C 2.343 178.191 176.000 -0.253 0.000 0.975 126 Q CA 1.537 57.129 55.803 -0.351 0.000 0.866 126 Q CB -0.593 28.026 28.738 -0.198 0.000 0.915 126 Q HN 0.483 nan 8.270 nan 0.000 0.440 127 c N 0.128 118.629 118.600 -0.165 0.000 2.432 127 c HA -0.033 4.537 4.570 -0.001 0.000 0.280 127 c C 2.045 176.114 174.090 -0.036 0.000 1.353 127 c CA 0.392 56.694 56.329 -0.045 0.000 1.766 127 c CB -0.470 42.066 42.510 0.044 0.000 1.924 127 c HN 0.489 nan 8.230 nan 0.000 0.509 128 L N -0.023 121.063 121.223 -0.228 0.000 2.590 128 L HA 0.129 4.469 4.340 -0.001 0.000 0.227 128 L C 2.472 179.228 176.870 -0.190 0.000 1.099 128 L CA 0.704 55.410 54.840 -0.223 0.000 0.872 128 L CB -1.086 40.883 42.059 -0.151 0.000 1.088 128 L HN 0.380 nan 8.230 nan 0.000 0.479 129 R N 1.123 121.348 120.500 -0.459 0.000 2.119 129 R HA -0.244 4.096 4.340 -0.001 0.000 0.246 129 R C 1.912 178.210 176.300 -0.003 0.000 1.146 129 R CA 2.182 58.066 56.100 -0.359 0.000 0.962 129 R CB 0.226 30.296 30.300 -0.384 0.000 0.863 129 R HN 0.327 nan 8.270 nan 0.000 0.442 130 E N 0.262 120.463 120.200 0.001 0.000 2.072 130 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 130 E C 1.546 178.202 176.600 0.093 0.000 0.985 130 E CA 1.779 58.216 56.400 0.061 0.000 0.801 130 E CB -0.166 29.561 29.700 0.046 0.000 0.750 130 E HN 0.496 nan 8.360 nan 0.000 0.452 131 D N -0.290 120.156 120.400 0.078 0.000 2.123 131 D HA -0.192 4.448 4.640 -0.001 0.000 0.196 131 D C 1.427 177.744 176.300 0.028 0.000 0.992 131 D CA 1.103 55.135 54.000 0.054 0.000 0.833 131 D CB -0.205 40.615 40.800 0.035 0.000 0.954 131 D HN 0.193 nan 8.370 nan 0.000 0.455 132 Y N 1.236 121.615 120.300 0.132 0.000 2.242 132 Y HA -0.072 4.477 4.550 -0.001 0.000 0.291 132 Y C 2.214 178.246 175.900 0.221 0.000 1.137 132 Y CA 0.883 59.110 58.100 0.212 0.000 1.181 132 Y CB -0.170 38.427 38.460 0.228 0.000 0.989 132 Y HN 0.032 nan 8.280 nan 0.000 0.527 133 E N -0.403 119.976 120.200 0.298 0.000 2.072 133 E HA -0.257 4.093 4.350 -0.001 0.000 0.191 133 E C 2.207 178.899 176.600 0.154 0.000 0.985 133 E CA 1.356 57.880 56.400 0.207 0.000 0.801 133 E CB -0.283 29.512 29.700 0.159 0.000 0.750 133 E HN 0.466 nan 8.360 nan 0.000 0.452 134 M N 0.207 119.892 119.600 0.143 0.000 2.117 134 M HA -0.221 4.259 4.480 -0.001 0.000 0.262 134 M C 2.290 178.672 176.300 0.137 0.000 1.065 134 M CA 1.473 56.842 55.300 0.114 0.000 1.114 134 M CB -0.132 32.529 32.600 0.101 0.000 1.361 134 M HN 0.125 nan 8.290 nan 0.000 0.408 135 Y N 1.082 121.401 120.300 0.031 0.000 2.200 135 Y HA -0.212 4.337 4.550 -0.000 0.000 0.290 135 Y C 1.977 177.907 175.900 0.049 0.000 1.137 135 Y CA 1.979 60.087 58.100 0.013 0.000 1.163 135 Y CB -0.551 37.901 38.460 -0.013 0.000 0.988 135 Y HN 0.370 nan 8.280 nan 0.000 0.518 136 Q N 0.744 120.529 119.800 -0.024 0.000 2.436 136 Q HA -0.021 4.319 4.340 -0.001 0.000 0.209 136 Q C -0.001 175.960 176.000 -0.065 0.000 0.965 136 Q CA 0.602 56.342 55.803 -0.106 0.000 0.910 136 Q CB -0.050 28.724 28.738 0.061 0.000 0.980 136 Q HN 0.475 nan 8.270 nan 0.000 0.491 154 L N 2.335 123.378 121.223 -0.300 0.000 2.784 154 L HA 0.439 4.779 4.340 -0.001 0.000 0.241 154 L C -0.790 176.005 176.870 -0.126 0.000 1.352 154 L CA -0.547 54.209 54.840 -0.141 0.000 0.911 154 L CB 0.230 42.241 42.059 -0.080 0.000 1.227 154 L HN 0.468 nan 8.230 nan 0.000 0.501 155 W N 0.661 121.985 121.300 0.041 0.000 2.295 155 W HA -0.026 4.635 4.660 0.001 0.000 0.335 155 W C 1.791 178.375 176.519 0.108 0.000 1.351 155 W CA 0.051 57.442 57.345 0.076 0.000 1.273 155 W CB 0.587 30.082 29.460 0.058 0.000 1.214 155 W HN 0.445 nan 8.180 nan 0.000 0.563 156 S N 0.928 116.866 115.700 0.396 0.000 2.489 156 S HA -0.126 4.344 4.470 -0.001 0.000 0.228 156 S C 0.285 175.053 174.600 0.281 0.000 0.995 156 S CA 0.689 59.076 58.200 0.312 0.000 0.934 156 S CB -0.265 63.151 63.200 0.360 0.000 0.771 156 S HN 0.569 nan 8.310 nan 0.000 0.522 157 H N 1.773 120.973 119.070 0.216 0.000 2.386 157 H HA 0.533 5.088 4.556 -0.001 0.000 0.232 157 H C -2.717 172.740 175.328 0.215 0.000 1.416 157 H CA -2.096 54.046 56.048 0.157 0.000 1.285 157 H CB 0.070 29.888 29.762 0.093 0.000 1.625 157 H HN 0.304 nan 8.280 nan 0.000 0.521 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.236 63.100 0.226 0.000 0.800 158 P CB 0.000 31.782 31.700 0.137 0.000 0.726