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 3l5g_1_A DATA FIRST_RESID 26 DATA SEQUENCE ESVIEScSNA VQGAANDELK VHYRANEFPD DPVTHcFVRc IGLELNLYDD DATA SEQUENCE KYGVDLQANW ENLGNSDDAD EEFVAKHRAc LEAKNLETIE DLcERAYSAF DATA SEQUENCE QcLREDYEMY QNNXXXXXXX XXXXXXXELW SHP 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.641 176.600 0.069 0.000 1.382 26 E CA 0.000 56.441 56.400 0.068 0.000 0.976 26 E CB 0.000 29.741 29.700 0.069 0.000 0.812 27 S N 0.346 116.077 115.700 0.052 0.000 2.365 27 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 27 S C 1.690 176.318 174.600 0.046 0.000 1.039 27 S CA 2.143 60.370 58.200 0.045 0.000 1.033 27 S CB -0.169 63.051 63.200 0.033 0.000 0.887 27 S HN 0.345 nan 8.310 nan 0.000 0.447 28 V N 2.423 122.358 119.914 0.034 0.000 2.427 28 V HA -0.116 4.003 4.120 -0.001 0.000 0.248 28 V C 2.374 178.482 176.094 0.024 0.000 1.051 28 V CA 1.299 63.602 62.300 0.006 0.000 1.048 28 V CB -0.624 31.182 31.823 -0.029 0.000 0.666 28 V HN 0.472 nan 8.190 nan 0.000 0.456 29 I N 0.107 120.735 120.570 0.097 0.000 2.127 29 I HA -0.164 4.005 4.170 -0.001 0.000 0.241 29 I C 2.640 178.922 176.117 0.275 0.000 1.075 29 I CA 1.512 62.967 61.300 0.257 0.000 1.334 29 I CB -1.390 36.791 38.000 0.302 0.000 1.040 29 I HN 0.353 nan 8.210 nan 0.000 0.405 30 E N 0.791 121.093 120.200 0.169 0.000 2.058 30 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 30 E C 2.385 179.061 176.600 0.127 0.000 0.997 30 E CA 1.431 57.914 56.400 0.138 0.000 0.801 30 E CB -0.394 29.359 29.700 0.089 0.000 0.746 30 E HN 0.390 nan 8.360 nan 0.000 0.450 31 S N 0.370 116.126 115.700 0.093 0.000 2.368 31 S HA -0.118 4.351 4.470 -0.001 0.000 0.224 31 S C 2.208 176.854 174.600 0.078 0.000 1.029 31 S CA 0.931 59.171 58.200 0.067 0.000 0.988 31 S CB -0.305 62.916 63.200 0.036 0.000 0.838 31 S HN 0.323 nan 8.310 nan 0.000 0.462 32 c N 1.980 120.626 118.600 0.077 0.000 2.435 32 c HA -0.010 4.560 4.570 -0.001 0.000 0.279 32 c C 3.206 177.454 174.090 0.264 0.000 1.321 32 c CA 0.985 57.349 56.329 0.059 0.000 1.752 32 c CB -1.385 40.986 42.510 -0.232 0.000 1.959 32 c HN 0.780 nan 8.230 nan 0.000 0.500 33 S N 1.175 117.098 115.700 0.371 0.000 2.423 33 S HA -0.107 4.363 4.470 -0.001 0.000 0.231 33 S C 1.501 176.206 174.600 0.176 0.000 1.014 33 S CA 1.348 59.740 58.200 0.321 0.000 0.965 33 S CB -0.468 62.881 63.200 0.249 0.000 0.785 33 S HN 0.642 nan 8.310 nan 0.000 0.495 34 N N 1.804 120.584 118.700 0.133 0.000 2.376 34 N HA 0.239 4.978 4.740 -0.001 0.000 0.177 34 N C 1.759 177.314 175.510 0.075 0.000 1.024 34 N CA 1.106 54.208 53.050 0.086 0.000 0.893 34 N CB -0.386 38.140 38.487 0.066 0.000 0.980 34 N HN 0.610 nan 8.380 nan 0.000 0.439 35 A N 0.403 123.271 122.820 0.079 0.000 2.072 35 A HA 0.119 4.438 4.320 -0.001 0.000 0.216 35 A C 0.824 178.447 177.584 0.065 0.000 1.156 35 A CA 0.355 52.426 52.037 0.057 0.000 0.701 35 A CB 0.239 19.262 19.000 0.038 0.000 0.816 35 A HN 0.003 nan 8.150 nan 0.000 0.458 36 V N 1.309 121.282 119.914 0.099 0.000 2.370 36 V HA 0.250 4.370 4.120 -0.001 0.000 0.283 36 V C -0.072 176.076 176.094 0.090 0.000 1.023 36 V CA -0.754 61.608 62.300 0.104 0.000 0.857 36 V CB 1.176 33.099 31.823 0.167 0.000 0.985 36 V HN 0.514 nan 8.190 nan 0.000 0.443 37 Q N 3.270 123.107 119.800 0.061 0.000 2.263 37 Q HA 0.374 4.714 4.340 -0.001 0.000 0.289 37 Q C 1.226 177.252 176.000 0.043 0.000 1.061 37 Q CA 1.710 57.540 55.803 0.044 0.000 0.927 37 Q CB 0.398 29.154 28.738 0.030 0.000 1.154 37 Q HN 1.138 nan 8.270 nan 0.000 0.378 38 G N 2.602 111.423 108.800 0.034 0.000 2.253 38 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.251 38 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.251 38 G C 0.763 175.680 174.900 0.028 0.000 0.998 38 G CA 0.430 45.542 45.100 0.021 0.000 0.621 38 G HN 1.088 nan 8.290 nan 0.000 0.524 39 A N 0.298 123.160 122.820 0.070 0.000 2.167 39 A HA 0.644 4.964 4.320 -0.001 0.000 0.214 39 A C 1.980 179.597 177.584 0.055 0.000 1.151 39 A CA 1.755 53.850 52.037 0.097 0.000 0.735 39 A CB -0.251 18.882 19.000 0.221 0.000 0.802 39 A HN 1.881 nan 8.150 nan 0.000 0.467 40 A N 0.593 123.440 122.820 0.045 0.000 3.033 40 A HA 0.384 4.704 4.320 -0.001 0.000 0.250 40 A C 0.128 177.703 177.584 -0.016 0.000 1.633 40 A CA -0.265 51.787 52.037 0.026 0.000 1.290 40 A CB -1.207 17.815 19.000 0.036 0.000 1.048 40 A HN 0.452 nan 8.150 nan 0.000 0.648 41 N N -0.131 118.535 118.700 -0.056 0.000 2.407 41 N HA 0.278 5.018 4.740 -0.001 0.000 0.277 41 N C 0.225 175.658 175.510 -0.129 0.000 0.995 41 N CA -0.545 52.453 53.050 -0.086 0.000 0.903 41 N CB 1.198 39.626 38.487 -0.099 0.000 1.218 41 N HN 0.162 nan 8.380 nan 0.000 0.487 42 D N 1.729 122.068 120.400 -0.102 0.000 2.116 42 D HA -0.227 4.413 4.640 -0.001 0.000 0.193 42 D C 1.079 177.281 176.300 -0.164 0.000 0.998 42 D CA 1.370 55.301 54.000 -0.114 0.000 0.836 42 D CB 0.139 40.888 40.800 -0.084 0.000 0.951 42 D HN 0.780 nan 8.370 nan 0.000 0.449 43 E N 0.064 120.173 120.200 -0.153 0.000 2.107 43 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 43 E C 2.338 178.819 176.600 -0.198 0.000 0.982 43 E CA 0.279 56.580 56.400 -0.165 0.000 0.809 43 E CB -0.008 29.633 29.700 -0.097 0.000 0.756 43 E HN 0.212 nan 8.360 nan 0.000 0.459 44 L N 0.497 121.551 121.223 -0.282 0.000 2.056 44 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 44 L C 2.485 178.720 176.870 -1.058 0.000 1.078 44 L CA 1.211 55.688 54.840 -0.606 0.000 0.749 44 L CB -0.232 41.447 42.059 -0.635 0.000 0.901 44 L HN 0.044 nan 8.230 nan 0.000 0.433 45 K N -0.555 119.452 120.400 -0.654 0.000 2.217 45 K HA -0.080 4.240 4.320 -0.001 0.000 0.202 45 K C 2.018 178.447 176.600 -0.285 0.000 1.051 45 K CA 0.656 56.678 56.287 -0.442 0.000 0.952 45 K CB -0.002 32.388 32.500 -0.183 0.000 0.736 45 K HN 0.096 nan 8.250 nan 0.000 0.453 46 V N 1.347 121.079 119.914 -0.303 0.000 2.295 46 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 46 V C 2.174 178.089 176.094 -0.298 0.000 1.049 46 V CA 1.723 63.857 62.300 -0.276 0.000 1.024 46 V CB -0.579 31.052 31.823 -0.320 0.000 0.648 46 V HN 0.388 nan 8.190 nan 0.000 0.447 47 H N -1.037 117.840 119.070 -0.322 0.000 2.319 47 H HA -0.175 4.380 4.556 -0.001 0.000 0.299 47 H C 2.401 177.573 175.328 -0.259 0.000 1.092 47 H CA 2.298 58.171 56.048 -0.292 0.000 1.302 47 H CB -0.491 29.072 29.762 -0.332 0.000 1.373 47 H HN 0.448 nan 8.280 nan 0.000 0.497 48 Y N 1.097 121.272 120.300 -0.209 0.000 2.207 48 Y HA -0.147 4.403 4.550 -0.000 0.000 0.287 48 Y C 2.637 178.479 175.900 -0.096 0.000 1.156 48 Y CA 0.714 58.667 58.100 -0.244 0.000 1.182 48 Y CB -0.667 37.703 38.460 -0.150 0.000 0.979 48 Y HN 0.095 nan 8.280 nan 0.000 0.521 49 R N -0.394 120.156 120.500 0.085 0.000 2.236 49 R HA 0.129 4.468 4.340 -0.001 0.000 0.208 49 R C 1.834 178.146 176.300 0.020 0.000 1.036 49 R CA 0.712 56.852 56.100 0.067 0.000 1.001 49 R CB -0.174 30.146 30.300 0.033 0.000 0.896 49 R HN 0.197 nan 8.270 nan 0.000 0.464 50 A N 0.684 123.485 122.820 -0.033 0.000 2.379 50 A HA 0.106 4.425 4.320 -0.001 0.000 0.236 50 A C -0.127 177.436 177.584 -0.035 0.000 1.272 50 A CA -0.269 51.748 52.037 -0.033 0.000 0.886 50 A CB -0.337 18.627 19.000 -0.059 0.000 0.962 50 A HN 0.457 nan 8.150 nan 0.000 0.504 51 N N 0.296 118.948 118.700 -0.081 0.000 2.740 51 N HA -0.180 4.560 4.740 -0.001 0.000 0.248 51 N C -0.661 174.721 175.510 -0.213 0.000 1.062 51 N CA 1.098 54.102 53.050 -0.078 0.000 0.704 51 N CB -0.939 37.661 38.487 0.189 0.000 0.968 51 N HN 0.889 nan 8.380 nan 0.000 0.547 52 E N 0.056 119.965 120.200 -0.485 0.000 2.199 52 E HA 0.552 4.902 4.350 -0.001 0.000 0.269 52 E C -1.012 175.284 176.600 -0.508 0.000 0.899 52 E CA -0.778 55.469 56.400 -0.256 0.000 0.772 52 E CB 1.197 30.909 29.700 0.019 0.000 1.155 52 E HN 0.100 nan 8.360 nan 0.000 0.408 53 F N 1.770 121.889 119.950 0.281 0.000 2.676 53 F HA 0.324 4.851 4.527 -0.000 0.000 0.371 53 F C -2.384 173.619 175.800 0.339 0.000 1.141 53 F CA -2.247 55.952 58.000 0.332 0.000 1.133 53 F CB 1.388 40.571 39.000 0.304 0.000 1.376 53 F HN 0.274 nan 8.300 nan 0.000 0.491 54 P HA -0.039 nan 4.420 nan 0.000 0.269 54 P C -0.235 177.132 177.300 0.112 0.000 1.217 54 P CA -0.129 63.032 63.100 0.101 0.000 0.783 54 P CB 0.762 32.382 31.700 -0.134 0.000 0.898 55 D N 1.727 122.174 120.400 0.078 0.000 2.517 55 D HA 0.109 4.749 4.640 -0.001 0.000 0.220 55 D C -0.828 175.338 176.300 -0.223 0.000 1.158 55 D CA -0.077 53.903 54.000 -0.034 0.000 0.992 55 D CB -0.937 39.975 40.800 0.187 0.000 1.058 55 D HN 0.344 nan 8.370 nan 0.000 0.516 56 D N 0.286 120.375 120.400 -0.520 0.000 2.661 56 D HA 0.370 5.010 4.640 -0.001 0.000 0.228 56 D C -2.319 173.446 176.300 -0.892 0.000 1.183 56 D CA -1.606 52.082 54.000 -0.520 0.000 0.844 56 D CB 1.808 42.455 40.800 -0.255 0.000 1.555 56 D HN -0.159 nan 8.370 nan 0.000 0.453 57 P HA -0.128 nan 4.420 nan 0.000 0.218 57 P C 1.412 178.579 177.300 -0.221 0.000 1.148 57 P CA 0.543 63.381 63.100 -0.436 0.000 0.822 57 P CB 0.216 31.816 31.700 -0.168 0.000 0.784 58 V N -0.502 119.322 119.914 -0.149 0.000 2.307 58 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 58 V C 2.328 178.454 176.094 0.052 0.000 1.045 58 V CA 2.535 64.825 62.300 -0.017 0.000 1.024 58 V CB -1.802 30.024 31.823 0.006 0.000 0.651 58 V HN 0.165 nan 8.190 nan 0.000 0.449 59 T N -1.175 113.391 114.554 0.020 0.000 2.788 59 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 59 T C 1.630 176.412 174.700 0.137 0.000 1.044 59 T CA 1.789 63.980 62.100 0.152 0.000 1.139 59 T CB -0.419 68.569 68.868 0.200 0.000 0.867 59 T HN 0.658 nan 8.240 nan 0.000 0.454 60 H N -0.225 118.771 119.070 -0.123 0.000 2.289 60 H HA -0.132 4.423 4.556 -0.001 0.000 0.294 60 H C 2.551 177.870 175.328 -0.014 0.000 1.095 60 H CA 1.278 57.256 56.048 -0.116 0.000 1.256 60 H CB -0.307 29.360 29.762 -0.158 0.000 1.359 60 H HN 0.362 nan 8.280 nan 0.000 0.487 61 c N 0.291 118.975 118.600 0.140 0.000 2.450 61 c HA -0.117 4.453 4.570 -0.001 0.000 0.279 61 c C 2.591 176.717 174.090 0.060 0.000 1.335 61 c CA 0.306 56.684 56.329 0.082 0.000 1.749 61 c CB -1.141 41.416 42.510 0.077 0.000 1.963 61 c HN 0.502 nan 8.230 nan 0.000 0.501 62 F N 1.633 121.542 119.950 -0.069 0.000 2.102 62 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 62 F C 2.244 177.901 175.800 -0.239 0.000 1.105 62 F CA 1.737 59.644 58.000 -0.155 0.000 1.239 62 F CB -0.546 38.292 39.000 -0.269 0.000 0.991 62 F HN 0.014 nan 8.300 nan 0.000 0.474 63 V N 1.316 121.106 119.914 -0.208 0.000 2.332 63 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 63 V C 2.619 178.455 176.094 -0.431 0.000 1.055 63 V CA 2.336 64.351 62.300 -0.476 0.000 1.038 63 V CB -0.849 30.750 31.823 -0.374 0.000 0.651 63 V HN 0.375 nan 8.190 nan 0.000 0.450 64 R N -0.474 119.872 120.500 -0.256 0.000 2.083 64 R HA -0.240 4.099 4.340 -0.001 0.000 0.237 64 R C 2.435 178.639 176.300 -0.161 0.000 1.137 64 R CA 2.286 58.261 56.100 -0.208 0.000 0.951 64 R CB -0.906 29.343 30.300 -0.085 0.000 0.851 64 R HN 0.591 nan 8.270 nan 0.000 0.434 65 c N 0.450 118.929 118.600 -0.201 0.000 2.432 65 c HA -0.072 4.498 4.570 -0.001 0.000 0.277 65 c C 2.606 176.547 174.090 -0.249 0.000 1.249 65 c CA 0.445 56.659 56.329 -0.191 0.000 1.725 65 c CB -0.956 41.434 42.510 -0.200 0.000 2.028 65 c HN 0.595 nan 8.230 nan 0.000 0.477 66 I N 1.593 121.898 120.570 -0.441 0.000 2.179 66 I HA -0.063 4.107 4.170 -0.001 0.000 0.242 66 I C 2.841 178.821 176.117 -0.228 0.000 1.088 66 I CA 2.055 63.113 61.300 -0.404 0.000 1.357 66 I CB -2.127 35.510 38.000 -0.605 0.000 1.051 66 I HN 0.510 nan 8.210 nan 0.000 0.409 67 G N 0.887 109.555 108.800 -0.219 0.000 2.442 67 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.219 67 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.219 67 G C 1.867 176.827 174.900 0.101 0.000 1.141 67 G CA 0.444 45.520 45.100 -0.040 0.000 0.763 67 G HN 0.308 nan 8.290 nan 0.000 0.554 68 L N -0.043 121.231 121.223 0.085 0.000 2.027 68 L HA -0.024 4.316 4.340 -0.001 0.000 0.206 68 L C 2.978 179.884 176.870 0.061 0.000 1.074 68 L CA 1.014 55.920 54.840 0.110 0.000 0.745 68 L CB -0.338 41.768 42.059 0.079 0.000 0.898 68 L HN 0.141 nan 8.230 nan 0.000 0.433 69 E N 0.311 120.512 120.200 0.001 0.000 2.110 69 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 69 E C 2.094 178.702 176.600 0.012 0.000 0.988 69 E CA 1.120 57.517 56.400 -0.005 0.000 0.804 69 E CB -0.093 29.581 29.700 -0.044 0.000 0.745 69 E HN 0.490 nan 8.360 nan 0.000 0.458 70 L N 1.019 122.246 121.223 0.006 0.000 2.612 70 L HA 0.073 4.413 4.340 -0.001 0.000 0.230 70 L C 0.019 176.925 176.870 0.061 0.000 1.140 70 L CA -0.091 54.763 54.840 0.023 0.000 0.896 70 L CB -0.321 41.739 42.059 0.001 0.000 1.065 70 L HN 0.027 nan 8.230 nan 0.000 0.447 71 N N 0.055 118.817 118.700 0.102 0.000 2.725 71 N HA -0.216 4.524 4.740 -0.001 0.000 0.249 71 N C 0.714 176.321 175.510 0.163 0.000 1.103 71 N CA 0.772 53.928 53.050 0.177 0.000 0.707 71 N CB -1.457 37.121 38.487 0.152 0.000 1.043 71 N HN 0.405 nan 8.380 nan 0.000 0.553 72 L N -1.835 119.476 121.223 0.147 0.000 2.529 72 L HA 0.156 4.496 4.340 -0.001 0.000 0.223 72 L C 0.486 177.507 176.870 0.252 0.000 1.113 72 L CA 0.418 55.328 54.840 0.116 0.000 0.861 72 L CB 0.049 42.178 42.059 0.117 0.000 1.012 72 L HN 0.293 nan 8.230 nan 0.000 0.461 73 Y N -0.622 119.823 120.300 0.243 0.000 2.624 73 Y HA 0.445 4.994 4.550 -0.000 0.000 0.334 73 Y C -1.913 174.194 175.900 0.345 0.000 1.155 73 Y CA -1.456 56.834 58.100 0.317 0.000 1.046 73 Y CB 1.778 40.319 38.460 0.134 0.000 1.316 73 Y HN -0.170 nan 8.280 nan 0.000 0.457 74 D N 3.037 123.054 120.400 -0.639 0.000 2.977 74 D HA 0.162 4.801 4.640 -0.001 0.000 0.220 74 D C -0.586 175.179 176.300 -0.892 0.000 1.267 74 D CA -0.278 53.407 54.000 -0.526 0.000 0.884 74 D CB 2.043 42.579 40.800 -0.441 0.000 1.667 74 D HN 0.763 nan 8.370 nan 0.000 0.536 75 D N 2.139 122.273 120.400 -0.443 0.000 2.182 75 D HA -0.169 4.470 4.640 -0.001 0.000 0.201 75 D C 1.450 177.543 176.300 -0.345 0.000 0.986 75 D CA 1.131 54.970 54.000 -0.268 0.000 0.847 75 D CB 0.534 41.278 40.800 -0.093 0.000 0.942 75 D HN 0.455 nan 8.370 nan 0.000 0.467 76 K N -0.563 119.562 120.400 -0.459 0.000 2.141 76 K HA -0.051 4.269 4.320 -0.001 0.000 0.202 76 K C 1.404 177.622 176.600 -0.636 0.000 1.045 76 K CA 0.335 56.264 56.287 -0.596 0.000 0.971 76 K CB 0.135 32.120 32.500 -0.858 0.000 0.795 76 K HN 0.015 nan 8.250 nan 0.000 0.459 77 Y N 0.611 120.705 120.300 -0.342 0.000 2.466 77 Y HA 0.259 4.809 4.550 -0.001 0.000 0.272 77 Y C 1.239 177.125 175.900 -0.023 0.000 1.169 77 Y CA 0.271 58.218 58.100 -0.255 0.000 1.285 77 Y CB 0.367 38.441 38.460 -0.643 0.000 1.078 77 Y HN 0.407 nan 8.280 nan 0.000 0.523 78 G N 0.252 108.957 108.800 -0.158 0.000 2.527 78 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.268 78 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.268 78 G C -0.617 174.415 174.900 0.221 0.000 1.175 78 G CA -0.311 44.725 45.100 -0.107 0.000 0.962 78 G HN 0.012 nan 8.290 nan 0.000 0.560 79 V N 2.063 122.227 119.914 0.417 0.000 2.432 79 V HA 0.440 4.559 4.120 -0.001 0.000 0.275 79 V C 0.200 176.393 176.094 0.165 0.000 1.043 79 V CA 0.313 62.835 62.300 0.370 0.000 0.925 79 V CB 1.515 33.508 31.823 0.283 0.000 0.985 79 V HN 0.737 nan 8.190 nan 0.000 0.466 80 D N 4.471 124.721 120.400 -0.250 0.000 2.374 80 D HA 0.168 4.808 4.640 -0.001 0.000 0.240 80 D C 0.872 176.990 176.300 -0.303 0.000 1.229 80 D CA 0.097 53.605 54.000 -0.820 0.000 0.895 80 D CB 0.933 40.714 40.800 -1.698 0.000 1.046 80 D HN 0.447 nan 8.370 nan 0.000 0.498 81 L N 2.793 123.927 121.223 -0.148 0.000 2.156 81 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 81 L C 2.195 179.141 176.870 0.126 0.000 1.095 81 L CA 0.631 55.514 54.840 0.071 0.000 0.770 81 L CB -0.178 41.945 42.059 0.107 0.000 0.914 81 L HN 0.413 nan 8.230 nan 0.000 0.439 82 Q N 0.573 120.345 119.800 -0.046 0.000 2.079 82 Q HA -0.124 4.216 4.340 -0.001 0.000 0.200 82 Q C 2.196 178.195 176.000 -0.001 0.000 0.974 82 Q CA 1.961 57.745 55.803 -0.031 0.000 0.840 82 Q CB -0.203 28.473 28.738 -0.103 0.000 0.898 82 Q HN 0.387 nan 8.270 nan 0.000 0.430 83 A N 0.439 123.196 122.820 -0.105 0.000 1.972 83 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 83 A C 1.923 179.505 177.584 -0.005 0.000 1.169 83 A CA 1.534 53.526 52.037 -0.075 0.000 0.635 83 A CB -0.603 18.308 19.000 -0.149 0.000 0.810 83 A HN 0.498 nan 8.150 nan 0.000 0.446 84 N N -1.168 117.557 118.700 0.043 0.000 2.207 84 N HA -0.143 4.597 4.740 -0.001 0.000 0.182 84 N C 1.675 177.176 175.510 -0.016 0.000 1.020 84 N CA 1.052 54.160 53.050 0.096 0.000 0.858 84 N CB -0.341 38.251 38.487 0.175 0.000 0.991 84 N HN 0.817 nan 8.380 nan 0.000 0.427 85 W N 2.715 123.867 121.300 -0.246 0.000 2.304 85 W HA -0.223 4.437 4.660 -0.001 0.000 0.315 85 W C 1.322 177.609 176.519 -0.387 0.000 1.233 85 W CA 1.458 58.473 57.345 -0.549 0.000 1.261 85 W CB -0.016 29.096 29.460 -0.579 0.000 1.150 85 W HN 0.170 nan 8.180 nan 0.000 0.494 86 E N -0.284 119.817 120.200 -0.165 0.000 2.208 86 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 86 E C 1.652 178.107 176.600 -0.242 0.000 0.988 86 E CA 1.002 57.274 56.400 -0.213 0.000 0.828 86 E CB -0.463 29.203 29.700 -0.057 0.000 0.763 86 E HN 0.122 nan 8.360 nan 0.000 0.478 87 N N 0.432 119.028 118.700 -0.173 0.000 2.515 87 N HA -0.032 4.707 4.740 -0.001 0.000 0.185 87 N C 0.734 176.068 175.510 -0.295 0.000 1.109 87 N CA 0.358 53.352 53.050 -0.094 0.000 0.903 87 N CB 0.206 38.756 38.487 0.105 0.000 0.969 87 N HN 0.090 nan 8.380 nan 0.000 0.450 88 L N -0.958 119.881 121.223 -0.640 0.000 2.791 88 L HA 0.350 4.690 4.340 -0.001 0.000 0.239 88 L C 0.862 176.913 176.870 -1.365 0.000 1.203 88 L CA -0.008 54.121 54.840 -1.185 0.000 1.002 88 L CB -0.095 41.392 42.059 -0.954 0.000 1.295 88 L HN 0.163 nan 8.230 nan 0.000 0.504 89 G N 0.254 108.542 108.800 -0.853 0.000 2.171 89 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.238 89 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.238 89 G C -0.297 174.339 174.900 -0.440 0.000 1.039 89 G CA -0.145 44.683 45.100 -0.454 0.000 0.759 89 G HN 0.535 nan 8.290 nan 0.000 0.501 90 N N -0.715 117.643 118.700 -0.571 0.000 2.272 90 N HA 0.657 5.396 4.740 -0.001 0.000 0.305 90 N C 0.732 176.082 175.510 -0.267 0.000 1.103 90 N CA -0.297 52.423 53.050 -0.549 0.000 0.791 90 N CB 1.714 39.442 38.487 -1.265 0.000 1.356 90 N HN 0.261 nan 8.380 nan 0.000 0.486 91 S N -1.801 113.836 115.700 -0.104 0.000 2.666 91 S HA 0.133 4.603 4.470 -0.001 0.000 0.239 91 S C -0.221 174.414 174.600 0.059 0.000 1.031 91 S CA -0.532 57.657 58.200 -0.018 0.000 1.015 91 S CB -0.298 62.888 63.200 -0.024 0.000 0.981 91 S HN 0.664 nan 8.310 nan 0.000 0.547 92 D N 0.741 121.233 120.400 0.153 0.000 2.487 92 D HA 0.379 5.019 4.640 -0.001 0.000 0.262 92 D C -0.871 175.538 176.300 0.181 0.000 1.130 92 D CA -0.632 53.465 54.000 0.162 0.000 1.038 92 D CB -0.081 40.810 40.800 0.152 0.000 1.142 92 D HN -0.177 nan 8.370 nan 0.000 0.575 93 D N -0.617 119.793 120.400 0.016 0.000 2.472 93 D HA 0.357 4.997 4.640 -0.001 0.000 0.237 93 D C -0.045 175.974 176.300 -0.468 0.000 1.141 93 D CA 0.109 54.022 54.000 -0.144 0.000 0.875 93 D CB 0.532 41.252 40.800 -0.133 0.000 1.192 93 D HN 0.534 nan 8.370 nan 0.000 0.450 94 A N 2.745 125.062 122.820 -0.838 0.000 2.511 94 A HA 0.052 4.372 4.320 -0.001 0.000 0.242 94 A C 0.097 177.014 177.584 -1.113 0.000 1.069 94 A CA -0.386 50.591 52.037 -1.766 0.000 0.763 94 A CB 0.144 18.508 19.000 -1.060 0.000 1.001 94 A HN 0.416 nan 8.150 nan 0.000 0.498 95 D N 1.238 120.833 120.400 -1.343 0.000 2.548 95 D HA -0.055 4.585 4.640 -0.001 0.000 0.231 95 D C 1.292 177.414 176.300 -0.297 0.000 1.142 95 D CA 0.565 54.243 54.000 -0.535 0.000 0.866 95 D CB 0.527 41.145 40.800 -0.303 0.000 1.190 95 D HN 0.773 nan 8.370 nan 0.000 0.469 96 E N 1.705 121.804 120.200 -0.168 0.000 2.110 96 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 96 E C 1.400 177.966 176.600 -0.056 0.000 0.988 96 E CA 0.911 57.250 56.400 -0.102 0.000 0.804 96 E CB 0.259 29.913 29.700 -0.077 0.000 0.745 96 E HN 0.556 nan 8.360 nan 0.000 0.458 97 E N 0.140 120.319 120.200 -0.035 0.000 2.216 97 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 97 E C 1.988 178.590 176.600 0.004 0.000 0.988 97 E CA 0.497 56.886 56.400 -0.018 0.000 0.834 97 E CB -0.729 28.967 29.700 -0.008 0.000 0.772 97 E HN 0.354 nan 8.360 nan 0.000 0.479 98 F N 2.471 122.364 119.950 -0.095 0.000 2.075 98 F HA -0.194 4.332 4.527 -0.001 0.000 0.297 98 F C 2.231 178.044 175.800 0.022 0.000 1.113 98 F CA 1.544 59.541 58.000 -0.005 0.000 1.218 98 F CB -0.163 38.834 39.000 -0.005 0.000 0.984 98 F HN -0.173 nan 8.300 nan 0.000 0.472 99 V N 0.748 120.738 119.914 0.127 0.000 2.261 99 V HA -0.322 3.798 4.120 -0.001 0.000 0.246 99 V C 2.762 178.823 176.094 -0.054 0.000 1.047 99 V CA 1.866 64.187 62.300 0.035 0.000 1.015 99 V CB -1.687 30.141 31.823 0.008 0.000 0.642 99 V HN 0.509 nan 8.190 nan 0.000 0.446 100 A N 1.302 124.082 122.820 -0.067 0.000 1.865 100 A HA -0.304 4.016 4.320 -0.001 0.000 0.217 100 A C 2.301 179.808 177.584 -0.128 0.000 1.191 100 A CA 2.614 54.602 52.037 -0.082 0.000 0.623 100 A CB -0.612 18.346 19.000 -0.070 0.000 0.826 100 A HN 0.735 nan 8.150 nan 0.000 0.444 101 K N -1.737 118.541 120.400 -0.202 0.000 2.057 101 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 101 K C 1.877 178.258 176.600 -0.365 0.000 1.049 101 K CA 1.674 57.782 56.287 -0.297 0.000 0.931 101 K CB -0.620 31.652 32.500 -0.380 0.000 0.714 101 K HN 0.577 nan 8.250 nan 0.000 0.440 102 H N 1.022 119.938 119.070 -0.256 0.000 2.363 102 H HA 0.080 4.636 4.556 -0.001 0.000 0.301 102 H C 2.282 177.532 175.328 -0.130 0.000 1.074 102 H CA 1.191 57.091 56.048 -0.246 0.000 1.354 102 H CB -0.054 29.459 29.762 -0.416 0.000 1.397 102 H HN 0.262 nan 8.280 nan 0.000 0.516 103 R N 0.444 120.937 120.500 -0.010 0.000 2.096 103 R HA -0.132 4.208 4.340 -0.001 0.000 0.240 103 R C 2.479 178.754 176.300 -0.042 0.000 1.139 103 R CA 1.304 57.388 56.100 -0.025 0.000 0.952 103 R CB -0.228 30.045 30.300 -0.045 0.000 0.854 103 R HN 0.240 nan 8.270 nan 0.000 0.436 104 A N 0.367 123.151 122.820 -0.060 0.000 1.873 104 A HA -0.211 4.109 4.320 -0.001 0.000 0.215 104 A C 2.425 179.988 177.584 -0.035 0.000 1.186 104 A CA 1.488 53.492 52.037 -0.054 0.000 0.616 104 A CB -1.106 17.854 19.000 -0.067 0.000 0.823 104 A HN 0.579 nan 8.150 nan 0.000 0.442 105 c N -0.298 118.275 118.600 -0.045 0.000 2.393 105 c HA -0.137 4.433 4.570 -0.001 0.000 0.276 105 c C 2.651 176.760 174.090 0.032 0.000 1.215 105 c CA 1.420 57.740 56.329 -0.016 0.000 1.743 105 c CB -1.630 40.869 42.510 -0.019 0.000 2.044 105 c HN 0.591 nan 8.230 nan 0.000 0.464 106 L N 0.326 121.590 121.223 0.069 0.000 2.083 106 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 106 L C 2.679 179.641 176.870 0.154 0.000 1.083 106 L CA 2.027 56.956 54.840 0.149 0.000 0.752 106 L CB -0.754 41.454 42.059 0.248 0.000 0.899 106 L HN 0.462 nan 8.230 nan 0.000 0.433 107 E N -0.029 120.206 120.200 0.059 0.000 2.150 107 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 107 E C 2.235 178.865 176.600 0.050 0.000 0.985 107 E CA 0.922 57.344 56.400 0.037 0.000 0.814 107 E CB -0.127 29.552 29.700 -0.035 0.000 0.752 107 E HN 0.482 nan 8.360 nan 0.000 0.466 108 A N 1.058 123.898 122.820 0.033 0.000 2.121 108 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 108 A C 1.720 179.327 177.584 0.039 0.000 1.154 108 A CA 1.012 53.065 52.037 0.026 0.000 0.679 108 A CB -0.108 18.898 19.000 0.010 0.000 0.795 108 A HN 0.019 nan 8.150 nan 0.000 0.458 109 K N -0.328 120.108 120.400 0.060 0.000 2.444 109 K HA 0.060 4.380 4.320 -0.001 0.000 0.193 109 K C -0.148 176.491 176.600 0.065 0.000 1.024 109 K CA -0.029 56.293 56.287 0.058 0.000 1.077 109 K CB 0.075 32.612 32.500 0.062 0.000 0.833 109 K HN 0.393 nan 8.250 nan 0.000 0.517 110 N N 1.666 120.415 118.700 0.081 0.000 2.699 110 N HA -0.215 4.525 4.740 -0.001 0.000 0.256 110 N C 0.528 176.079 175.510 0.068 0.000 0.993 110 N CA 0.412 53.509 53.050 0.077 0.000 0.759 110 N CB -1.051 37.465 38.487 0.049 0.000 0.906 110 N HN 0.270 nan 8.380 nan 0.000 0.541 111 L N 0.087 121.360 121.223 0.083 0.000 2.081 111 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 111 L C 2.070 178.941 176.870 0.003 0.000 1.080 111 L CA 1.475 56.332 54.840 0.028 0.000 0.754 111 L CB -0.218 41.820 42.059 -0.036 0.000 0.893 111 L HN 0.173 nan 8.230 nan 0.000 0.433 112 E N -0.336 119.872 120.200 0.013 0.000 2.267 112 E HA -0.175 4.174 4.350 -0.001 0.000 0.197 112 E C 2.023 178.626 176.600 0.005 0.000 0.998 112 E CA 1.564 57.964 56.400 0.001 0.000 0.830 112 E CB -0.142 29.573 29.700 0.025 0.000 0.751 112 E HN 0.542 nan 8.360 nan 0.000 0.491 113 T N -2.381 112.183 114.554 0.017 0.000 3.107 113 T HA 0.188 4.538 4.350 -0.001 0.000 0.249 113 T C 0.667 175.375 174.700 0.013 0.000 1.096 113 T CA -0.220 61.888 62.100 0.014 0.000 1.012 113 T CB -0.092 68.787 68.868 0.019 0.000 0.977 113 T HN -0.059 nan 8.240 nan 0.000 0.527 114 I N 2.107 122.684 120.570 0.013 0.000 2.301 114 I HA 0.291 4.461 4.170 -0.001 0.000 0.292 114 I C 1.374 177.497 176.117 0.010 0.000 1.046 114 I CA -0.402 60.906 61.300 0.013 0.000 1.282 114 I CB 1.332 39.341 38.000 0.014 0.000 1.409 114 I HN 0.175 nan 8.210 nan 0.000 0.484 115 E N 3.479 123.685 120.200 0.011 0.000 2.107 115 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 115 E C 0.663 177.270 176.600 0.012 0.000 0.982 115 E CA 0.581 56.986 56.400 0.008 0.000 0.809 115 E CB 0.306 30.011 29.700 0.008 0.000 0.756 115 E HN 0.570 nan 8.360 nan 0.000 0.459 116 D N 0.278 120.689 120.400 0.018 0.000 2.371 116 D HA -0.038 4.601 4.640 -0.001 0.000 0.256 116 D C 1.068 177.384 176.300 0.026 0.000 1.193 116 D CA 0.120 54.135 54.000 0.025 0.000 0.881 116 D CB 1.008 41.830 40.800 0.036 0.000 1.143 116 D HN 0.152 nan 8.370 nan 0.000 0.473 117 L N 3.108 124.349 121.223 0.031 0.000 2.141 117 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 117 L C 2.520 179.417 176.870 0.046 0.000 1.094 117 L CA 0.620 55.487 54.840 0.045 0.000 0.763 117 L CB -0.274 41.811 42.059 0.045 0.000 0.908 117 L HN 0.525 nan 8.230 nan 0.000 0.437 118 c N -0.420 118.204 118.600 0.041 0.000 2.453 118 c HA -0.147 4.423 4.570 -0.001 0.000 0.277 118 c C 2.756 176.845 174.090 -0.001 0.000 1.262 118 c CA 0.676 57.030 56.329 0.041 0.000 1.718 118 c CB -0.613 41.950 42.510 0.089 0.000 2.031 118 c HN 0.547 nan 8.230 nan 0.000 0.480 119 E N 0.960 121.144 120.200 -0.026 0.000 2.077 119 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 119 E C 2.453 178.999 176.600 -0.089 0.000 0.989 119 E CA 0.966 57.263 56.400 -0.172 0.000 0.800 119 E CB -0.244 29.410 29.700 -0.077 0.000 0.746 119 E HN 0.519 nan 8.360 nan 0.000 0.452 120 R N 0.071 120.557 120.500 -0.024 0.000 2.083 120 R HA -0.172 4.167 4.340 -0.001 0.000 0.237 120 R C 2.246 178.531 176.300 -0.026 0.000 1.137 120 R CA 1.456 57.561 56.100 0.008 0.000 0.951 120 R CB -0.329 30.002 30.300 0.052 0.000 0.851 120 R HN 0.208 nan 8.270 nan 0.000 0.434 121 A N -0.133 122.619 122.820 -0.112 0.000 1.902 121 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 121 A C 2.038 179.438 177.584 -0.306 0.000 1.181 121 A CA 1.337 53.072 52.037 -0.503 0.000 0.623 121 A CB -0.867 17.774 19.000 -0.597 0.000 0.818 121 A HN 0.626 nan 8.150 nan 0.000 0.443 122 Y N 0.382 120.525 120.300 -0.262 0.000 2.200 122 Y HA -0.159 4.391 4.550 -0.001 0.000 0.290 122 Y C 2.941 178.804 175.900 -0.061 0.000 1.137 122 Y CA 1.783 59.788 58.100 -0.158 0.000 1.163 122 Y CB -0.275 38.031 38.460 -0.256 0.000 0.988 122 Y HN 0.334 nan 8.280 nan 0.000 0.518 123 S N -0.054 115.645 115.700 -0.002 0.000 2.370 123 S HA -0.252 4.217 4.470 -0.001 0.000 0.226 123 S C 2.253 176.824 174.600 -0.048 0.000 1.033 123 S CA 1.358 59.544 58.200 -0.023 0.000 1.011 123 S CB -0.840 62.367 63.200 0.011 0.000 0.852 123 S HN 0.636 nan 8.310 nan 0.000 0.457 124 A N 0.856 123.658 122.820 -0.031 0.000 1.865 124 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 124 A C 2.032 179.607 177.584 -0.014 0.000 1.191 124 A CA 1.815 53.865 52.037 0.021 0.000 0.623 124 A CB -1.358 17.699 19.000 0.094 0.000 0.826 124 A HN 0.722 nan 8.150 nan 0.000 0.444 125 F N 0.851 120.663 119.950 -0.231 0.000 2.192 125 F HA -0.284 4.242 4.527 -0.001 0.000 0.301 125 F C 2.418 178.093 175.800 -0.207 0.000 1.079 125 F CA 2.205 60.055 58.000 -0.249 0.000 1.303 125 F CB -0.204 38.555 39.000 -0.403 0.000 1.024 125 F HN 0.351 nan 8.300 nan 0.000 0.494 126 Q N -0.803 118.779 119.800 -0.364 0.000 2.234 126 Q HA -0.237 4.103 4.340 -0.001 0.000 0.206 126 Q C 2.375 178.213 176.000 -0.270 0.000 0.980 126 Q CA 1.541 57.119 55.803 -0.374 0.000 0.869 126 Q CB -0.551 28.060 28.738 -0.212 0.000 0.912 126 Q HN 0.506 nan 8.270 nan 0.000 0.436 127 c N -0.014 118.482 118.600 -0.173 0.000 2.422 127 c HA -0.080 4.490 4.570 -0.001 0.000 0.279 127 c C 2.105 176.176 174.090 -0.032 0.000 1.305 127 c CA 0.615 56.916 56.329 -0.047 0.000 1.757 127 c CB -0.572 41.967 42.510 0.049 0.000 1.962 127 c HN 0.448 nan 8.230 nan 0.000 0.499 128 L N -0.304 120.778 121.223 -0.234 0.000 2.640 128 L HA 0.159 4.499 4.340 -0.001 0.000 0.230 128 L C 2.414 179.180 176.870 -0.175 0.000 1.123 128 L CA 0.133 54.837 54.840 -0.227 0.000 0.900 128 L CB -0.494 41.454 42.059 -0.186 0.000 1.146 128 L HN 0.219 nan 8.230 nan 0.000 0.484 129 R N 0.803 121.086 120.500 -0.362 0.000 2.083 129 R HA -0.211 4.128 4.340 -0.001 0.000 0.237 129 R C 1.979 178.283 176.300 0.007 0.000 1.137 129 R CA 1.694 57.642 56.100 -0.253 0.000 0.951 129 R CB 0.105 30.240 30.300 -0.275 0.000 0.851 129 R HN 0.211 nan 8.270 nan 0.000 0.434 130 E N 0.339 120.544 120.200 0.010 0.000 2.070 130 E HA -0.213 4.137 4.350 -0.001 0.000 0.197 130 E C 1.501 178.155 176.600 0.091 0.000 1.004 130 E CA 2.187 58.621 56.400 0.057 0.000 0.805 130 E CB -0.152 29.575 29.700 0.046 0.000 0.744 130 E HN 0.506 nan 8.360 nan 0.000 0.451 131 D N -0.992 119.460 120.400 0.087 0.000 2.084 131 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 131 D C 1.598 177.921 176.300 0.039 0.000 0.985 131 D CA 1.007 55.048 54.000 0.070 0.000 0.826 131 D CB -0.248 40.597 40.800 0.075 0.000 0.978 131 D HN 0.181 nan 8.370 nan 0.000 0.456 132 Y N 1.514 121.892 120.300 0.129 0.000 2.165 132 Y HA -0.151 4.398 4.550 -0.001 0.000 0.286 132 Y C 2.252 178.284 175.900 0.220 0.000 1.155 132 Y CA 1.072 59.297 58.100 0.208 0.000 1.164 132 Y CB -0.252 38.346 38.460 0.230 0.000 0.978 132 Y HN 0.046 nan 8.280 nan 0.000 0.513 133 E N -0.466 119.908 120.200 0.291 0.000 2.051 133 E HA -0.272 4.078 4.350 -0.001 0.000 0.192 133 E C 2.264 178.956 176.600 0.153 0.000 0.991 133 E CA 1.373 57.896 56.400 0.205 0.000 0.799 133 E CB -0.330 29.463 29.700 0.155 0.000 0.748 133 E HN 0.466 nan 8.360 nan 0.000 0.449 134 M N 0.225 119.908 119.600 0.138 0.000 2.106 134 M HA -0.253 4.227 4.480 -0.001 0.000 0.259 134 M C 2.316 178.695 176.300 0.132 0.000 1.068 134 M CA 1.598 56.965 55.300 0.111 0.000 1.100 134 M CB -0.190 32.469 32.600 0.098 0.000 1.351 134 M HN 0.144 nan 8.290 nan 0.000 0.404 135 Y N 0.995 121.311 120.300 0.027 0.000 2.163 135 Y HA -0.241 4.309 4.550 -0.001 0.000 0.288 135 Y C 2.086 178.015 175.900 0.049 0.000 1.136 135 Y CA 2.101 60.206 58.100 0.009 0.000 1.147 135 Y CB -0.613 37.834 38.460 -0.022 0.000 0.987 135 Y HN 0.379 nan 8.280 nan 0.000 0.509 136 Q N -0.236 119.554 119.800 -0.016 0.000 2.291 136 Q HA -0.141 4.199 4.340 -0.001 0.000 0.205 136 Q C 1.482 177.436 176.000 -0.076 0.000 0.970 136 Q CA 1.198 56.942 55.803 -0.099 0.000 0.876 136 Q CB -0.090 28.694 28.738 0.077 0.000 0.935 136 Q HN 0.443 nan 8.270 nan 0.000 0.455 137 N N 0.359 119.048 118.700 -0.019 0.000 2.467 137 N HA -0.007 4.733 4.740 -0.001 0.000 0.184 137 N C -0.291 175.199 175.510 -0.034 0.000 1.106 137 N CA 0.228 53.271 53.050 -0.012 0.000 0.892 137 N CB 0.057 38.557 38.487 0.021 0.000 0.969 137 N HN 0.176 nan 8.380 nan 0.000 0.454 154 L N 2.191 123.245 121.223 -0.282 0.000 2.679 154 L HA 0.383 4.723 4.340 -0.001 0.000 0.238 154 L C -0.876 175.918 176.870 -0.127 0.000 1.330 154 L CA -0.575 54.184 54.840 -0.135 0.000 0.935 154 L CB 0.097 42.110 42.059 -0.077 0.000 1.243 154 L HN 0.452 nan 8.230 nan 0.000 0.484 155 W N 0.774 122.093 121.300 0.032 0.000 2.264 155 W HA 0.017 4.677 4.660 0.001 0.000 0.331 155 W C 1.787 178.356 176.519 0.084 0.000 1.364 155 W CA 0.060 57.446 57.345 0.068 0.000 1.253 155 W CB 0.645 30.133 29.460 0.047 0.000 1.215 155 W HN 0.489 nan 8.180 nan 0.000 0.561 156 S N 1.030 116.938 115.700 0.347 0.000 2.453 156 S HA -0.144 4.326 4.470 -0.001 0.000 0.231 156 S C 0.303 174.955 174.600 0.087 0.000 1.005 156 S CA 0.753 59.074 58.200 0.202 0.000 0.949 156 S CB -0.299 63.050 63.200 0.248 0.000 0.774 156 S HN 0.570 nan 8.310 nan 0.000 0.510 157 H N 2.079 121.279 119.070 0.217 0.000 2.317 157 H HA 0.537 5.093 4.556 -0.001 0.000 0.231 157 H C -2.675 172.783 175.328 0.217 0.000 1.442 157 H CA -1.898 54.246 56.048 0.161 0.000 1.336 157 H CB 0.219 30.043 29.762 0.103 0.000 1.533 157 H HN 0.320 nan 8.280 nan 0.000 0.522 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.228 63.100 0.213 0.000 0.800 158 P CB 0.000 31.769 31.700 0.116 0.000 0.726