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 3p5o_1_A DATA FIRST_RESID 42 DATA SEQUENCE SMNPPPPETS NPNKPKRQTN QLQYLLRVVL KTLWKHQFAW PFQQPVDAVK DATA SEQUENCE LNLPDYYKII KTPMDMGTIK KRLENNYYWN AQECIQDFNT MFTNCYIYNK DATA SEQUENCE PGDDIVLMAE ALEKLFLQKI NELPTEE 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.626 174.600 0.043 0.000 1.055 42 S CA 0.000 58.232 58.200 0.053 0.000 1.107 42 S CB 0.000 63.225 63.200 0.041 0.000 0.593 43 M N 1.959 121.577 119.600 0.030 0.000 2.368 43 M HA 0.494 4.973 4.480 -0.001 0.000 0.311 43 M C 0.040 176.340 176.300 0.000 0.000 1.168 43 M CA -0.526 54.779 55.300 0.007 0.000 1.044 43 M CB 0.321 32.914 32.600 -0.012 0.000 1.506 43 M HN 0.039 nan 8.290 nan 0.000 0.475 44 N N 1.991 120.670 118.700 -0.034 0.000 2.530 44 N HA 0.428 5.167 4.740 -0.001 0.000 0.277 44 N C -2.408 172.973 175.510 -0.214 0.000 1.168 44 N CA -0.965 52.016 53.050 -0.116 0.000 0.979 44 N CB 0.356 38.793 38.487 -0.085 0.000 1.141 44 N HN 0.403 nan 8.380 nan 0.000 0.459 45 P HA 0.309 nan 4.420 nan 0.000 0.274 45 P C -2.533 174.621 177.300 -0.243 0.000 1.256 45 P CA -0.961 61.938 63.100 -0.336 0.000 0.795 45 P CB -0.595 30.808 31.700 -0.494 0.000 1.038 46 P HA 0.155 nan 4.420 nan 0.000 0.267 46 P C -2.042 175.180 177.300 -0.130 0.000 1.200 46 P CA -0.646 62.383 63.100 -0.118 0.000 0.772 46 P CB -1.225 30.424 31.700 -0.085 0.000 0.855 47 P HA 0.255 nan 4.420 nan 0.000 0.274 47 P C -2.459 174.792 177.300 -0.082 0.000 1.246 47 P CA -1.265 61.782 63.100 -0.088 0.000 0.795 47 P CB -0.865 30.792 31.700 -0.072 0.000 1.006 48 P HA 0.111 nan 4.420 nan 0.000 0.269 48 P C -0.057 177.165 177.300 -0.131 0.000 1.215 48 P CA -0.012 63.037 63.100 -0.085 0.000 0.780 48 P CB 0.247 31.899 31.700 -0.081 0.000 0.898 49 E N 0.410 120.529 120.200 -0.134 0.000 2.376 49 E HA 0.055 4.404 4.350 -0.001 0.000 0.266 49 E C 0.182 176.519 176.600 -0.439 0.000 1.009 49 E CA 0.191 56.487 56.400 -0.173 0.000 0.902 49 E CB 0.271 29.944 29.700 -0.045 0.000 0.972 49 E HN 0.530 nan 8.360 nan 0.000 0.439 50 T N 0.031 114.357 114.554 -0.380 0.000 3.043 50 T HA 0.180 4.530 4.350 -0.001 0.000 0.272 50 T C 0.224 174.749 174.700 -0.292 0.000 0.990 50 T CA -0.399 61.389 62.100 -0.520 0.000 0.897 50 T CB 0.559 69.253 68.868 -0.291 0.000 1.111 50 T HN 0.160 nan 8.240 nan 0.000 0.529 51 S N 1.230 116.884 115.700 -0.076 0.000 2.572 51 S HA 0.643 5.112 4.470 -0.001 0.000 0.274 51 S C -2.088 172.605 174.600 0.154 0.000 1.150 51 S CA -0.609 57.646 58.200 0.091 0.000 0.944 51 S CB 1.275 64.487 63.200 0.020 0.000 1.071 51 S HN 0.288 nan 8.310 nan 0.000 0.479 52 N N 4.714 123.523 118.700 0.181 0.000 2.875 52 N HA 0.355 5.094 4.740 -0.001 0.000 0.253 52 N C -2.594 172.941 175.510 0.043 0.000 1.296 52 N CA -1.299 51.814 53.050 0.105 0.000 0.816 52 N CB 1.740 40.308 38.487 0.135 0.000 1.504 52 N HN 0.262 nan 8.380 nan 0.000 0.582 53 P HA -0.034 nan 4.420 nan 0.000 0.219 53 P C 0.789 178.089 177.300 0.000 0.000 1.146 53 P CA 0.916 64.025 63.100 0.016 0.000 0.808 53 P CB 0.394 32.102 31.700 0.015 0.000 0.779 54 N N -0.558 118.138 118.700 -0.006 0.000 2.381 54 N HA -0.101 4.639 4.740 -0.001 0.000 0.182 54 N C 0.793 176.276 175.510 -0.046 0.000 1.025 54 N CA 0.732 53.769 53.050 -0.022 0.000 0.888 54 N CB -0.265 38.211 38.487 -0.019 0.000 0.965 54 N HN 0.269 nan 8.380 nan 0.000 0.438 55 K N 2.036 122.397 120.400 -0.064 0.000 2.276 55 K HA 0.219 4.539 4.320 -0.001 0.000 0.285 55 K C -2.583 173.970 176.600 -0.080 0.000 1.062 55 K CA -1.760 54.455 56.287 -0.119 0.000 0.918 55 K CB 0.990 33.348 32.500 -0.236 0.000 1.055 55 K HN -0.160 nan 8.250 nan 0.000 0.477 56 P HA 0.053 nan 4.420 nan 0.000 0.268 56 P C -1.189 176.292 177.300 0.303 0.000 1.205 56 P CA -0.037 63.097 63.100 0.057 0.000 0.771 56 P CB 0.621 32.197 31.700 -0.206 0.000 0.858 57 K N 2.951 123.585 120.400 0.391 0.000 2.385 57 K HA 0.598 4.918 4.320 -0.001 0.000 0.248 57 K C -0.021 176.650 176.600 0.117 0.000 0.955 57 K CA -0.664 55.782 56.287 0.264 0.000 0.816 57 K CB 2.824 35.385 32.500 0.102 0.000 1.250 57 K HN 0.430 nan 8.250 nan 0.000 0.434 58 R N 0.390 120.846 120.500 -0.074 0.000 2.808 58 R HA 0.540 4.880 4.340 -0.001 0.000 0.272 58 R C -0.747 175.488 176.300 -0.108 0.000 0.995 58 R CA -0.799 55.151 56.100 -0.249 0.000 0.917 58 R CB 1.897 31.819 30.300 -0.631 0.000 1.217 58 R HN 0.678 nan 8.270 nan 0.000 0.471 59 Q N 0.863 120.603 119.800 -0.100 0.000 2.456 59 Q HA 0.394 4.734 4.340 -0.001 0.000 0.252 59 Q C -0.280 175.681 176.000 -0.066 0.000 1.042 59 Q CA -0.889 54.887 55.803 -0.045 0.000 0.766 59 Q CB 1.316 30.042 28.738 -0.019 0.000 1.196 59 Q HN 0.734 nan 8.270 nan 0.000 0.504 60 T N -2.028 112.490 114.554 -0.061 0.000 2.950 60 T HA 0.431 4.781 4.350 -0.001 0.000 0.288 60 T C 1.099 175.786 174.700 -0.021 0.000 1.035 60 T CA -0.114 61.946 62.100 -0.067 0.000 1.028 60 T CB 1.093 69.899 68.868 -0.104 0.000 1.109 60 T HN 0.595 nan 8.240 nan 0.000 0.514 61 N N 1.090 119.777 118.700 -0.021 0.000 2.166 61 N HA -0.205 4.535 4.740 -0.001 0.000 0.186 61 N C 1.464 176.993 175.510 0.031 0.000 1.019 61 N CA 1.243 54.296 53.050 0.005 0.000 0.856 61 N CB -0.446 38.035 38.487 -0.010 0.000 0.993 61 N HN 0.771 nan 8.380 nan 0.000 0.426 62 Q N 0.386 120.187 119.800 0.001 0.000 2.084 62 Q HA 0.055 4.395 4.340 -0.001 0.000 0.202 62 Q C 2.412 178.464 176.000 0.086 0.000 0.978 62 Q CA 1.088 56.900 55.803 0.015 0.000 0.844 62 Q CB -0.077 28.643 28.738 -0.030 0.000 0.898 62 Q HN 0.380 nan 8.270 nan 0.000 0.426 63 L N 0.437 121.693 121.223 0.055 0.000 2.093 63 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 63 L C 2.413 179.348 176.870 0.109 0.000 1.085 63 L CA 1.159 56.048 54.840 0.082 0.000 0.755 63 L CB -0.258 41.847 42.059 0.077 0.000 0.904 63 L HN 0.267 nan 8.230 nan 0.000 0.435 64 Q N -1.229 118.626 119.800 0.092 0.000 2.084 64 Q HA -0.267 4.072 4.340 -0.001 0.000 0.202 64 Q C 2.069 178.135 176.000 0.110 0.000 0.978 64 Q CA 1.959 57.814 55.803 0.085 0.000 0.844 64 Q CB -0.283 28.493 28.738 0.063 0.000 0.898 64 Q HN 0.485 nan 8.270 nan 0.000 0.426 65 Y N 0.960 121.266 120.300 0.010 0.000 2.181 65 Y HA -0.202 4.347 4.550 -0.000 0.000 0.288 65 Y C 1.767 177.679 175.900 0.020 0.000 1.146 65 Y CA 1.232 59.335 58.100 0.004 0.000 1.164 65 Y CB -0.049 38.402 38.460 -0.015 0.000 0.982 65 Y HN 0.019 nan 8.280 nan 0.000 0.515 66 L N -0.677 120.651 121.223 0.174 0.000 2.131 66 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 66 L C 2.220 179.152 176.870 0.102 0.000 1.092 66 L CA 0.942 55.860 54.840 0.130 0.000 0.759 66 L CB -0.484 41.689 42.059 0.191 0.000 0.903 66 L HN 0.358 nan 8.230 nan 0.000 0.435 67 L N -0.354 120.917 121.223 0.080 0.000 2.071 67 L HA -0.076 4.264 4.340 -0.001 0.000 0.201 67 L C 2.617 179.484 176.870 -0.006 0.000 1.076 67 L CA 1.503 56.380 54.840 0.061 0.000 0.755 67 L CB -0.474 41.619 42.059 0.056 0.000 0.915 67 L HN 0.017 nan 8.230 nan 0.000 0.445 68 R N -0.974 119.502 120.500 -0.040 0.000 2.092 68 R HA -0.024 4.316 4.340 -0.001 0.000 0.231 68 R C 1.675 177.898 176.300 -0.127 0.000 1.119 68 R CA 2.131 58.192 56.100 -0.064 0.000 0.970 68 R CB -0.494 29.782 30.300 -0.041 0.000 0.864 68 R HN 0.346 nan 8.270 nan 0.000 0.440 69 V N -1.522 118.225 119.914 -0.279 0.000 2.599 69 V HA 0.021 4.140 4.120 -0.001 0.000 0.237 69 V C 2.051 177.982 176.094 -0.272 0.000 1.081 69 V CA 0.945 63.013 62.300 -0.387 0.000 1.107 69 V CB -0.031 31.252 31.823 -0.900 0.000 0.808 69 V HN 0.062 nan 8.190 nan 0.000 0.486 70 V N 0.416 120.151 119.914 -0.297 0.000 2.255 70 V HA -0.166 3.954 4.120 -0.001 0.000 0.243 70 V C 2.375 178.485 176.094 0.028 0.000 1.038 70 V CA 1.795 64.004 62.300 -0.152 0.000 1.008 70 V CB -0.576 31.146 31.823 -0.167 0.000 0.645 70 V HN 0.422 nan 8.190 nan 0.000 0.449 71 L N 0.128 121.446 121.223 0.158 0.000 2.017 71 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 71 L C 2.504 179.525 176.870 0.252 0.000 1.073 71 L CA 2.206 57.242 54.840 0.326 0.000 0.745 71 L CB -0.884 41.349 42.059 0.290 0.000 0.894 71 L HN 0.286 nan 8.230 nan 0.000 0.432 72 K N -0.234 120.241 120.400 0.125 0.000 2.063 72 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 72 K C 2.049 178.753 176.600 0.173 0.000 1.048 72 K CA 1.859 58.220 56.287 0.123 0.000 0.928 72 K CB -0.851 31.670 32.500 0.035 0.000 0.713 72 K HN 0.349 nan 8.250 nan 0.000 0.442 73 T N 0.861 115.483 114.554 0.115 0.000 2.746 73 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 73 T C 1.586 176.397 174.700 0.185 0.000 1.039 73 T CA 1.074 63.242 62.100 0.114 0.000 1.142 73 T CB -0.153 68.743 68.868 0.047 0.000 0.866 73 T HN -0.035 nan 8.240 nan 0.000 0.444 74 L N -0.016 121.335 121.223 0.214 0.000 2.109 74 L HA 0.097 4.437 4.340 -0.001 0.000 0.207 74 L C 2.134 179.187 176.870 0.306 0.000 1.086 74 L CA 1.161 56.143 54.840 0.236 0.000 0.760 74 L CB -0.755 41.457 42.059 0.255 0.000 0.910 74 L HN 0.461 nan 8.230 nan 0.000 0.437 75 W N 1.838 123.237 121.300 0.164 0.000 2.363 75 W HA -0.231 4.428 4.660 -0.001 0.000 0.296 75 W C 2.097 178.714 176.519 0.163 0.000 1.212 75 W CA 1.960 59.401 57.345 0.161 0.000 1.260 75 W CB 0.070 29.608 29.460 0.130 0.000 1.131 75 W HN 0.344 nan 8.180 nan 0.000 0.530 76 K N -0.496 120.110 120.400 0.344 0.000 2.459 76 K HA -0.109 4.210 4.320 -0.001 0.000 0.193 76 K C 0.944 177.633 176.600 0.148 0.000 1.030 76 K CA 0.340 56.764 56.287 0.228 0.000 1.026 76 K CB -0.755 31.862 32.500 0.195 0.000 0.809 76 K HN -0.067 nan 8.250 nan 0.000 0.504 77 H N 2.884 121.998 119.070 0.072 0.000 2.790 77 H HA -0.045 4.510 4.556 -0.001 0.000 0.358 77 H C 0.901 176.242 175.328 0.022 0.000 1.103 77 H CA 0.895 56.955 56.048 0.020 0.000 1.426 77 H CB 1.288 31.068 29.762 0.030 0.000 1.424 77 H HN 0.400 nan 8.280 nan 0.000 0.599 78 Q N 2.845 122.481 119.800 -0.274 0.000 2.234 78 Q HA -0.131 4.209 4.340 -0.001 0.000 0.206 78 Q C 0.444 176.671 176.000 0.379 0.000 0.980 78 Q CA 1.493 57.271 55.803 -0.042 0.000 0.869 78 Q CB -0.054 28.514 28.738 -0.284 0.000 0.912 78 Q HN 0.400 nan 8.270 nan 0.000 0.436 79 F N 0.256 120.496 119.950 0.484 0.000 2.660 79 F HA 0.466 4.993 4.527 -0.001 0.000 0.302 79 F C 1.829 177.694 175.800 0.108 0.000 1.103 79 F CA -0.762 57.393 58.000 0.258 0.000 1.340 79 F CB -0.308 38.839 39.000 0.245 0.000 1.048 79 F HN 0.180 nan 8.300 nan 0.000 0.551 80 A N 1.134 124.141 122.820 0.310 0.000 1.968 80 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 80 A C 2.101 179.697 177.584 0.019 0.000 1.169 80 A CA 1.049 53.175 52.037 0.149 0.000 0.638 80 A CB -1.142 17.867 19.000 0.015 0.000 0.812 80 A HN 0.612 nan 8.150 nan 0.000 0.446 81 W N 0.475 121.778 121.300 0.004 0.000 2.325 81 W HA -0.109 4.551 4.660 -0.000 0.000 0.299 81 W C -1.517 174.909 176.519 -0.155 0.000 1.215 81 W CA 1.555 58.831 57.345 -0.115 0.000 1.244 81 W CB -2.335 27.079 29.460 -0.076 0.000 1.140 81 W HN 0.293 nan 8.180 nan 0.000 0.523 82 P HA -0.087 nan 4.420 nan 0.000 0.226 82 P C 0.901 177.748 177.300 -0.755 0.000 1.153 82 P CA 1.366 63.934 63.100 -0.887 0.000 0.777 82 P CB -0.589 30.247 31.700 -1.440 0.000 0.794 83 F N -1.273 118.516 119.950 -0.269 0.000 2.695 83 F HA 0.232 4.759 4.527 -0.000 0.000 0.303 83 F C 1.886 177.583 175.800 -0.172 0.000 1.091 83 F CA 0.155 58.034 58.000 -0.202 0.000 1.300 83 F CB -0.464 38.428 39.000 -0.179 0.000 1.071 83 F HN -0.140 nan 8.300 nan 0.000 0.578 84 Q N 0.745 120.482 119.800 -0.104 0.000 2.403 84 Q HA 0.037 4.376 4.340 -0.001 0.000 0.203 84 Q C 0.305 176.326 176.000 0.035 0.000 0.932 84 Q CA 0.239 55.920 55.803 -0.203 0.000 0.945 84 Q CB 0.288 28.692 28.738 -0.556 0.000 1.045 84 Q HN 0.354 nan 8.270 nan 0.000 0.511 85 Q N -1.302 118.503 119.800 0.009 0.000 2.575 85 Q HA 0.421 4.761 4.340 -0.001 0.000 0.290 85 Q C -3.149 172.839 176.000 -0.020 0.000 0.963 85 Q CA -2.602 53.216 55.803 0.025 0.000 0.783 85 Q CB 0.449 29.202 28.738 0.025 0.000 1.467 85 Q HN -0.254 nan 8.270 nan 0.000 0.402 86 P HA 0.030 nan 4.420 nan 0.000 0.265 86 P C -0.212 177.053 177.300 -0.059 0.000 1.187 86 P CA -0.188 62.906 63.100 -0.012 0.000 0.766 86 P CB 0.381 32.087 31.700 0.009 0.000 0.820 87 V N 3.579 123.418 119.914 -0.124 0.000 2.509 87 V HA -0.092 4.028 4.120 -0.001 0.000 0.297 87 V C 0.919 176.920 176.094 -0.155 0.000 1.014 87 V CA 0.813 62.918 62.300 -0.326 0.000 1.127 87 V CB -0.390 30.896 31.823 -0.895 0.000 0.925 87 V HN 0.550 nan 8.190 nan 0.000 0.480 88 D N 4.882 125.193 120.400 -0.148 0.000 2.468 88 D HA 0.373 5.013 4.640 -0.001 0.000 0.218 88 D C 0.880 177.132 176.300 -0.080 0.000 1.155 88 D CA 0.117 54.081 54.000 -0.060 0.000 0.924 88 D CB 1.426 42.197 40.800 -0.048 0.000 1.029 88 D HN 0.584 nan 8.370 nan 0.000 0.515 89 A N 3.198 126.012 122.820 -0.010 0.000 2.067 89 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 89 A C 2.079 179.667 177.584 0.008 0.000 1.158 89 A CA 0.781 52.803 52.037 -0.025 0.000 0.661 89 A CB -0.006 19.064 19.000 0.117 0.000 0.801 89 A HN 0.472 nan 8.150 nan 0.000 0.452 90 V N -0.252 119.673 119.914 0.018 0.000 2.255 90 V HA -0.166 3.953 4.120 -0.001 0.000 0.243 90 V C 2.475 178.569 176.094 -0.001 0.000 1.038 90 V CA 2.241 64.549 62.300 0.013 0.000 1.008 90 V CB -0.575 31.254 31.823 0.010 0.000 0.645 90 V HN 0.428 nan 8.190 nan 0.000 0.449 91 K N 0.114 120.507 120.400 -0.011 0.000 2.097 91 K HA 0.027 4.346 4.320 -0.001 0.000 0.205 91 K C 1.744 178.333 176.600 -0.017 0.000 1.050 91 K CA 1.239 57.518 56.287 -0.014 0.000 0.938 91 K CB -0.396 32.094 32.500 -0.017 0.000 0.718 91 K HN 0.386 nan 8.250 nan 0.000 0.442 92 L N 0.265 121.468 121.223 -0.034 0.000 2.599 92 L HA 0.056 4.395 4.340 -0.001 0.000 0.230 92 L C 0.179 177.040 176.870 -0.016 0.000 1.141 92 L CA -0.103 54.715 54.840 -0.037 0.000 0.877 92 L CB -0.551 41.454 42.059 -0.090 0.000 1.009 92 L HN 0.317 nan 8.230 nan 0.000 0.447 93 N N 1.245 119.942 118.700 -0.005 0.000 2.696 93 N HA -0.222 4.517 4.740 -0.001 0.000 0.256 93 N C -0.699 174.830 175.510 0.032 0.000 1.031 93 N CA 0.522 53.582 53.050 0.015 0.000 0.730 93 N CB -1.158 37.340 38.487 0.018 0.000 0.894 93 N HN 0.334 nan 8.380 nan 0.000 0.544 94 L N 0.799 122.036 121.223 0.023 0.000 2.679 94 L HA 0.341 4.680 4.340 -0.001 0.000 0.238 94 L C -1.198 175.718 176.870 0.077 0.000 1.330 94 L CA -1.408 53.466 54.840 0.057 0.000 0.935 94 L CB 1.045 43.082 42.059 -0.037 0.000 1.243 94 L HN 0.088 nan 8.230 nan 0.000 0.484 95 P HA -0.162 nan 4.420 nan 0.000 0.225 95 P C 0.588 177.953 177.300 0.109 0.000 1.148 95 P CA 1.123 64.278 63.100 0.090 0.000 0.779 95 P CB 0.199 31.941 31.700 0.069 0.000 0.780 96 D N -2.048 118.429 120.400 0.130 0.000 2.349 96 D HA -0.127 4.512 4.640 -0.001 0.000 0.214 96 D C 1.811 178.177 176.300 0.111 0.000 1.063 96 D CA -0.310 53.770 54.000 0.134 0.000 0.847 96 D CB -1.123 39.767 40.800 0.150 0.000 0.933 96 D HN 0.118 nan 8.370 nan 0.000 0.513 97 Y N 0.907 121.131 120.300 -0.127 0.000 2.128 97 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 97 Y C 1.159 176.806 175.900 -0.421 0.000 1.154 97 Y CA 1.769 59.558 58.100 -0.519 0.000 1.149 97 Y CB -0.256 37.677 38.460 -0.879 0.000 0.976 97 Y HN -0.114 nan 8.280 nan 0.000 0.505 98 Y N -0.240 120.076 120.300 0.027 0.000 2.490 98 Y HA 0.077 4.627 4.550 -0.001 0.000 0.281 98 Y C 2.067 177.946 175.900 -0.034 0.000 1.174 98 Y CA 0.530 58.622 58.100 -0.013 0.000 1.295 98 Y CB -0.213 38.285 38.460 0.064 0.000 1.062 98 Y HN 0.053 nan 8.280 nan 0.000 0.522 99 K N 1.008 121.455 120.400 0.078 0.000 2.062 99 K HA -0.034 4.286 4.320 -0.001 0.000 0.205 99 K C 1.427 178.028 176.600 0.002 0.000 1.051 99 K CA 1.630 57.945 56.287 0.047 0.000 0.941 99 K CB -0.378 32.153 32.500 0.051 0.000 0.719 99 K HN 0.333 nan 8.250 nan 0.000 0.440 100 I N 0.238 120.776 120.570 -0.053 0.000 2.494 100 I HA 0.033 4.202 4.170 -0.001 0.000 0.250 100 I C 0.153 176.189 176.117 -0.135 0.000 1.112 100 I CA 0.051 61.310 61.300 -0.068 0.000 1.438 100 I CB 0.218 38.212 38.000 -0.011 0.000 1.111 100 I HN -0.021 nan 8.210 nan 0.000 0.431 101 I N 2.367 122.762 120.570 -0.292 0.000 2.306 101 I HA 0.133 4.302 4.170 -0.001 0.000 0.288 101 I C 0.682 176.769 176.117 -0.049 0.000 1.036 101 I CA 0.098 61.229 61.300 -0.281 0.000 1.221 101 I CB 1.059 38.642 38.000 -0.694 0.000 1.385 101 I HN 0.112 nan 8.210 nan 0.000 0.472 102 K N 3.064 123.463 120.400 -0.001 0.000 2.353 102 K HA 0.131 4.451 4.320 -0.001 0.000 0.195 102 K C 0.658 177.292 176.600 0.055 0.000 1.031 102 K CA 0.364 56.679 56.287 0.047 0.000 1.079 102 K CB 0.439 32.955 32.500 0.027 0.000 0.857 102 K HN 0.640 nan 8.250 nan 0.000 0.535 103 T N 0.219 114.801 114.554 0.048 0.000 3.401 103 T HA 0.376 4.725 4.350 -0.001 0.000 0.341 103 T C -2.888 171.851 174.700 0.064 0.000 1.674 103 T CA -2.140 59.990 62.100 0.050 0.000 1.600 103 T CB 1.163 70.052 68.868 0.036 0.000 0.974 103 T HN -0.223 nan 8.240 nan 0.000 0.672 104 P HA 0.545 nan 4.420 nan 0.000 0.269 104 P C -0.537 176.808 177.300 0.073 0.000 1.209 104 P CA -0.521 62.679 63.100 0.167 0.000 0.776 104 P CB 0.515 32.407 31.700 0.320 0.000 0.876 105 M N 2.248 121.873 119.600 0.042 0.000 2.534 105 M HA 0.414 4.893 4.480 -0.001 0.000 0.280 105 M C -2.231 174.036 176.300 -0.055 0.000 1.217 105 M CA -0.438 54.843 55.300 -0.032 0.000 0.893 105 M CB 2.029 34.583 32.600 -0.077 0.000 1.730 105 M HN 0.523 nan 8.290 nan 0.000 0.483 106 D N 3.057 123.405 120.400 -0.086 0.000 2.639 106 D HA 0.295 4.935 4.640 -0.001 0.000 0.271 106 D C -0.244 176.005 176.300 -0.086 0.000 1.254 106 D CA -0.527 53.438 54.000 -0.058 0.000 0.810 106 D CB 0.933 41.728 40.800 -0.009 0.000 1.351 106 D HN 0.739 nan 8.370 nan 0.000 0.427 107 M N 0.382 119.982 119.600 -0.001 0.000 2.394 107 M HA 0.054 4.533 4.480 -0.001 0.000 0.264 107 M C 2.018 178.485 176.300 0.280 0.000 1.073 107 M CA 1.576 56.931 55.300 0.091 0.000 1.111 107 M CB -0.267 32.500 32.600 0.279 0.000 1.401 107 M HN 0.678 nan 8.290 nan 0.000 0.448 108 G N 0.519 109.489 108.800 0.285 0.000 2.459 108 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 108 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 108 G C 1.467 176.411 174.900 0.073 0.000 1.183 108 G CA 1.530 46.791 45.100 0.269 0.000 0.776 108 G HN 0.341 nan 8.290 nan 0.000 0.552 109 T N 1.335 115.890 114.554 0.002 0.000 2.708 109 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 109 T C 2.405 177.041 174.700 -0.108 0.000 1.037 109 T CA 1.113 63.165 62.100 -0.080 0.000 1.146 109 T CB -0.177 68.631 68.868 -0.099 0.000 0.865 109 T HN 0.244 nan 8.240 nan 0.000 0.435 110 I N 0.760 121.269 120.570 -0.102 0.000 2.226 110 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 110 I C 2.629 178.736 176.117 -0.017 0.000 1.100 110 I CA 1.295 62.539 61.300 -0.092 0.000 1.374 110 I CB -0.310 37.480 38.000 -0.350 0.000 1.057 110 I HN 0.183 nan 8.210 nan 0.000 0.413 111 K N 1.418 121.799 120.400 -0.032 0.000 2.032 111 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 111 K C 2.128 178.677 176.600 -0.085 0.000 1.048 111 K CA 1.624 57.859 56.287 -0.086 0.000 0.927 111 K CB 0.023 32.368 32.500 -0.258 0.000 0.712 111 K HN 0.200 nan 8.250 nan 0.000 0.441 112 K N 0.048 120.394 120.400 -0.090 0.000 2.057 112 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 112 K C 2.283 178.815 176.600 -0.114 0.000 1.049 112 K CA 1.418 57.646 56.287 -0.099 0.000 0.931 112 K CB -0.066 32.368 32.500 -0.109 0.000 0.714 112 K HN 0.142 nan 8.250 nan 0.000 0.440 113 R N 0.647 121.048 120.500 -0.166 0.000 2.096 113 R HA -0.069 4.271 4.340 -0.001 0.000 0.235 113 R C 2.340 178.598 176.300 -0.071 0.000 1.127 113 R CA 1.092 57.036 56.100 -0.259 0.000 0.968 113 R CB -0.288 29.693 30.300 -0.531 0.000 0.861 113 R HN 0.148 nan 8.270 nan 0.000 0.440 114 L N 0.394 121.673 121.223 0.093 0.000 2.044 114 L HA -0.138 4.201 4.340 -0.001 0.000 0.205 114 L C 2.142 179.061 176.870 0.081 0.000 1.075 114 L CA 1.382 56.332 54.840 0.185 0.000 0.747 114 L CB -0.296 41.881 42.059 0.197 0.000 0.903 114 L HN 0.190 nan 8.230 nan 0.000 0.435 115 E N -0.025 120.186 120.200 0.018 0.000 2.204 115 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 115 E C 0.915 177.516 176.600 0.002 0.000 0.989 115 E CA 0.713 57.109 56.400 -0.007 0.000 0.824 115 E CB 0.034 29.706 29.700 -0.046 0.000 0.756 115 E HN 0.447 nan 8.360 nan 0.000 0.477 116 N N 0.831 119.533 118.700 0.003 0.000 2.238 116 N HA 0.054 4.793 4.740 -0.001 0.000 0.222 116 N C -0.868 174.669 175.510 0.044 0.000 1.133 116 N CA 0.039 53.098 53.050 0.014 0.000 0.854 116 N CB 0.413 38.899 38.487 -0.001 0.000 1.041 116 N HN 0.108 nan 8.380 nan 0.000 0.510 117 N N 0.333 119.068 118.700 0.059 0.000 2.688 117 N HA -0.268 4.472 4.740 -0.001 0.000 0.258 117 N C 0.158 175.718 175.510 0.083 0.000 1.016 117 N CA 0.195 53.293 53.050 0.080 0.000 0.747 117 N CB -1.336 37.184 38.487 0.056 0.000 0.895 117 N HN 0.423 nan 8.380 nan 0.000 0.543 118 Y N -0.044 120.180 120.300 -0.126 0.000 2.420 118 Y HA 0.088 4.637 4.550 -0.001 0.000 0.292 118 Y C 0.232 176.048 175.900 -0.141 0.000 1.119 118 Y CA 0.707 58.684 58.100 -0.205 0.000 1.229 118 Y CB 0.272 38.494 38.460 -0.397 0.000 1.026 118 Y HN 0.229 nan 8.280 nan 0.000 0.554 119 Y N -0.886 119.492 120.300 0.130 0.000 2.316 119 Y HA 0.007 4.557 4.550 -0.000 0.000 0.324 119 Y C 1.182 177.153 175.900 0.119 0.000 1.267 119 Y CA -0.744 57.416 58.100 0.101 0.000 1.311 119 Y CB 0.226 38.776 38.460 0.150 0.000 1.267 119 Y HN 0.185 nan 8.280 nan 0.000 0.516 120 W N 2.019 123.404 121.300 0.141 0.000 2.574 120 W HA -0.009 4.650 4.660 -0.001 0.000 0.282 120 W C -0.650 175.919 176.519 0.082 0.000 1.197 120 W CA 1.233 58.621 57.345 0.071 0.000 1.376 120 W CB 0.385 29.862 29.460 0.027 0.000 1.091 120 W HN 0.809 nan 8.180 nan 0.000 0.569 121 N N -1.742 117.085 118.700 0.213 0.000 2.647 121 N HA 0.390 5.129 4.740 -0.001 0.000 0.266 121 N C 0.208 175.729 175.510 0.017 0.000 1.373 121 N CA 0.107 53.198 53.050 0.068 0.000 0.807 121 N CB 0.718 39.287 38.487 0.137 0.000 1.513 121 N HN -0.173 nan 8.380 nan 0.000 0.505 122 A N -0.499 122.314 122.820 -0.012 0.000 1.930 122 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 122 A C 1.956 179.524 177.584 -0.027 0.000 1.175 122 A CA 2.080 54.094 52.037 -0.038 0.000 0.627 122 A CB -1.115 17.880 19.000 -0.007 0.000 0.815 122 A HN 0.656 nan 8.150 nan 0.000 0.443 123 Q N -0.083 119.731 119.800 0.023 0.000 2.112 123 Q HA -0.257 4.083 4.340 -0.001 0.000 0.206 123 Q C 1.971 178.004 176.000 0.055 0.000 0.987 123 Q CA 2.275 58.111 55.803 0.055 0.000 0.858 123 Q CB -0.591 28.191 28.738 0.073 0.000 0.905 123 Q HN 0.870 nan 8.270 nan 0.000 0.420 124 E N -0.887 119.336 120.200 0.040 0.000 2.085 124 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 124 E C 2.321 178.887 176.600 -0.057 0.000 0.994 124 E CA 1.355 57.802 56.400 0.077 0.000 0.801 124 E CB -0.440 29.407 29.700 0.245 0.000 0.743 124 E HN 0.657 nan 8.360 nan 0.000 0.453 125 C N 0.556 119.592 119.300 -0.440 0.000 2.476 125 C HA -0.058 4.401 4.460 -0.001 0.000 0.278 125 C C 2.577 177.629 174.990 0.103 0.000 1.274 125 C CA 0.274 59.001 59.018 -0.485 0.000 1.713 125 C CB -0.885 26.438 27.740 -0.695 0.000 2.039 125 C HN 0.359 nan 8.230 nan 0.000 0.484 126 I N 0.900 121.585 120.570 0.192 0.000 2.208 126 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 126 I C 2.691 179.001 176.117 0.322 0.000 1.097 126 I CA 1.989 63.531 61.300 0.402 0.000 1.363 126 I CB -0.608 37.565 38.000 0.289 0.000 1.051 126 I HN 0.418 nan 8.210 nan 0.000 0.413 127 Q N 1.156 121.067 119.800 0.185 0.000 2.084 127 Q HA -0.238 4.102 4.340 -0.001 0.000 0.202 127 Q C 1.661 177.716 176.000 0.092 0.000 0.978 127 Q CA 1.917 57.804 55.803 0.140 0.000 0.844 127 Q CB -0.212 28.596 28.738 0.118 0.000 0.898 127 Q HN 0.409 nan 8.270 nan 0.000 0.426 128 D N -0.737 119.704 120.400 0.069 0.000 2.104 128 D HA -0.155 4.485 4.640 -0.001 0.000 0.194 128 D C 1.584 177.770 176.300 -0.190 0.000 0.994 128 D CA 1.098 55.075 54.000 -0.038 0.000 0.830 128 D CB -0.368 40.413 40.800 -0.030 0.000 0.959 128 D HN 0.274 nan 8.370 nan 0.000 0.452 129 F N 1.337 121.158 119.950 -0.215 0.000 2.095 129 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 129 F C 2.309 177.729 175.800 -0.634 0.000 1.104 129 F CA 0.998 58.648 58.000 -0.583 0.000 1.232 129 F CB -0.455 38.048 39.000 -0.827 0.000 0.987 129 F HN -0.050 nan 8.300 nan 0.000 0.475 130 N N -0.470 118.198 118.700 -0.054 0.000 2.166 130 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 130 N C 1.835 177.364 175.510 0.032 0.000 1.019 130 N CA 1.764 54.872 53.050 0.096 0.000 0.856 130 N CB -0.817 37.785 38.487 0.193 0.000 0.993 130 N HN 0.234 nan 8.380 nan 0.000 0.426 131 T N 1.704 116.244 114.554 -0.023 0.000 2.746 131 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 131 T C 1.931 176.575 174.700 -0.093 0.000 1.039 131 T CA 0.915 62.999 62.100 -0.028 0.000 1.142 131 T CB -0.117 68.743 68.868 -0.015 0.000 0.866 131 T HN 0.245 nan 8.240 nan 0.000 0.444 132 M N 0.100 119.564 119.600 -0.227 0.000 2.080 132 M HA -0.133 4.347 4.480 -0.001 0.000 0.260 132 M C 1.692 177.815 176.300 -0.296 0.000 1.068 132 M CA 1.933 57.056 55.300 -0.296 0.000 1.109 132 M CB -0.268 32.025 32.600 -0.512 0.000 1.342 132 M HN 0.200 nan 8.290 nan 0.000 0.405 133 F N 0.202 120.010 119.950 -0.236 0.000 2.113 133 F HA -0.140 4.387 4.527 -0.001 0.000 0.297 133 F C 2.578 178.040 175.800 -0.564 0.000 1.103 133 F CA 1.759 59.484 58.000 -0.459 0.000 1.248 133 F CB -1.599 37.204 39.000 -0.329 0.000 0.999 133 F HN 0.159 nan 8.300 nan 0.000 0.475 134 T N 0.252 114.798 114.554 -0.013 0.000 2.684 134 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 134 T C 1.798 176.512 174.700 0.024 0.000 1.036 134 T CA 1.613 63.758 62.100 0.075 0.000 1.148 134 T CB -0.428 68.507 68.868 0.112 0.000 0.863 134 T HN 0.144 nan 8.240 nan 0.000 0.436 135 N N 0.694 119.388 118.700 -0.009 0.000 2.094 135 N HA -0.111 4.629 4.740 -0.001 0.000 0.191 135 N C 2.132 177.673 175.510 0.050 0.000 1.023 135 N CA 0.970 54.025 53.050 0.009 0.000 0.857 135 N CB -1.078 37.419 38.487 0.018 0.000 1.013 135 N HN 0.410 nan 8.380 nan 0.000 0.426 136 C N 0.485 119.783 119.300 -0.002 0.000 2.429 136 C HA -0.118 4.342 4.460 -0.001 0.000 0.277 136 C C 2.378 177.433 174.990 0.108 0.000 1.262 136 C CA 0.441 59.489 59.018 0.050 0.000 1.733 136 C CB -1.345 26.399 27.740 0.008 0.000 2.010 136 C HN 0.396 nan 8.230 nan 0.000 0.483 137 Y N 0.943 121.328 120.300 0.143 0.000 2.242 137 Y HA 0.045 4.594 4.550 -0.001 0.000 0.291 137 Y C 2.300 178.237 175.900 0.062 0.000 1.137 137 Y CA 1.043 59.196 58.100 0.088 0.000 1.181 137 Y CB -0.939 37.563 38.460 0.070 0.000 0.989 137 Y HN 0.306 nan 8.280 nan 0.000 0.527 138 I N -1.575 119.111 120.570 0.194 0.000 2.202 138 I HA -0.328 3.841 4.170 -0.001 0.000 0.242 138 I C 2.249 178.414 176.117 0.080 0.000 1.091 138 I CA 1.560 62.925 61.300 0.108 0.000 1.368 138 I CB -0.433 37.608 38.000 0.069 0.000 1.058 138 I HN 0.127 nan 8.210 nan 0.000 0.410 139 Y N 1.707 121.996 120.300 -0.018 0.000 2.220 139 Y HA -0.022 4.527 4.550 -0.001 0.000 0.291 139 Y C 1.424 177.334 175.900 0.016 0.000 1.129 139 Y CA 0.946 59.020 58.100 -0.043 0.000 1.161 139 Y CB -0.027 38.399 38.460 -0.056 0.000 0.997 139 Y HN 0.138 nan 8.280 nan 0.000 0.522 140 N N 0.772 119.488 118.700 0.026 0.000 2.478 140 N HA 0.175 4.914 4.740 -0.001 0.000 0.275 140 N C -0.916 174.577 175.510 -0.029 0.000 1.221 140 N CA -0.463 52.571 53.050 -0.027 0.000 0.979 140 N CB 0.829 39.385 38.487 0.114 0.000 1.202 140 N HN 0.103 nan 8.380 nan 0.000 0.564 141 K N 0.962 121.343 120.400 -0.032 0.000 2.118 141 K HA 0.391 4.711 4.320 -0.001 0.000 0.267 141 K C -2.344 174.259 176.600 0.006 0.000 0.991 141 K CA -1.425 54.847 56.287 -0.025 0.000 0.916 141 K CB 0.368 32.845 32.500 -0.038 0.000 1.041 141 K HN 0.263 nan 8.250 nan 0.000 0.455 142 P HA -0.051 nan 4.420 nan 0.000 0.265 142 P C 0.625 177.921 177.300 -0.007 0.000 1.193 142 P CA 0.754 63.849 63.100 -0.009 0.000 0.765 142 P CB 0.469 32.155 31.700 -0.025 0.000 0.823 143 G N 1.685 110.482 108.800 -0.004 0.000 2.179 143 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.260 143 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.260 143 G C 0.072 174.972 174.900 0.000 0.000 0.977 143 G CA -0.177 44.920 45.100 -0.004 0.000 0.641 143 G HN 0.504 nan 8.290 nan 0.000 0.533 144 D N 0.830 121.235 120.400 0.008 0.000 2.423 144 D HA 0.270 4.909 4.640 -0.001 0.000 0.238 144 D C 1.387 177.682 176.300 -0.007 0.000 1.142 144 D CA -0.244 53.759 54.000 0.004 0.000 0.884 144 D CB 0.476 41.286 40.800 0.016 0.000 1.199 144 D HN 0.081 nan 8.370 nan 0.000 0.438 145 D N 0.970 121.353 120.400 -0.029 0.000 2.133 145 D HA -0.189 4.450 4.640 -0.001 0.000 0.192 145 D C 1.906 178.140 176.300 -0.111 0.000 1.001 145 D CA 0.782 54.736 54.000 -0.077 0.000 0.844 145 D CB -0.052 40.706 40.800 -0.071 0.000 0.944 145 D HN 0.346 nan 8.370 nan 0.000 0.447 146 I N 0.366 120.892 120.570 -0.074 0.000 2.361 146 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 146 I C 2.113 178.273 176.117 0.071 0.000 1.133 146 I CA 0.892 62.153 61.300 -0.065 0.000 1.413 146 I CB -0.045 37.906 38.000 -0.082 0.000 1.073 146 I HN -0.164 nan 8.210 nan 0.000 0.424 147 V N 0.431 120.405 119.914 0.100 0.000 2.358 147 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 147 V C 2.459 178.650 176.094 0.162 0.000 1.047 147 V CA 1.805 64.234 62.300 0.215 0.000 1.035 147 V CB -0.635 31.304 31.823 0.193 0.000 0.658 147 V HN 0.391 nan 8.190 nan 0.000 0.452 148 L N -1.094 120.153 121.223 0.040 0.000 2.083 148 L HA -0.221 4.119 4.340 -0.001 0.000 0.209 148 L C 2.517 179.370 176.870 -0.027 0.000 1.083 148 L CA 1.684 56.523 54.840 -0.001 0.000 0.752 148 L CB -0.529 41.501 42.059 -0.048 0.000 0.899 148 L HN 0.316 nan 8.230 nan 0.000 0.433 149 M N -0.490 119.028 119.600 -0.136 0.000 2.099 149 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 149 M C 2.605 178.956 176.300 0.086 0.000 1.067 149 M CA 1.882 57.103 55.300 -0.132 0.000 1.124 149 M CB -0.541 31.935 32.600 -0.205 0.000 1.353 149 M HN 0.300 nan 8.290 nan 0.000 0.410 150 A N 0.408 123.304 122.820 0.126 0.000 1.908 150 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 150 A C 1.935 179.490 177.584 -0.048 0.000 1.181 150 A CA 1.952 53.976 52.037 -0.021 0.000 0.627 150 A CB -0.790 18.255 19.000 0.074 0.000 0.818 150 A HN 0.555 nan 8.150 nan 0.000 0.445 151 E N -0.426 119.826 120.200 0.087 0.000 2.110 151 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 151 E C 2.312 178.879 176.600 -0.054 0.000 0.988 151 E CA 0.941 57.347 56.400 0.010 0.000 0.804 151 E CB -0.279 29.434 29.700 0.023 0.000 0.745 151 E HN 0.641 nan 8.360 nan 0.000 0.458 152 A N 1.047 123.879 122.820 0.020 0.000 1.898 152 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 152 A C 2.170 179.672 177.584 -0.137 0.000 1.181 152 A CA 0.957 53.009 52.037 0.025 0.000 0.620 152 A CB -0.531 18.616 19.000 0.245 0.000 0.819 152 A HN 0.120 nan 8.150 nan 0.000 0.442 153 L N -0.954 120.154 121.223 -0.192 0.000 2.056 153 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 153 L C 2.643 179.410 176.870 -0.171 0.000 1.078 153 L CA 1.737 56.463 54.840 -0.190 0.000 0.749 153 L CB -0.490 41.508 42.059 -0.103 0.000 0.901 153 L HN 0.570 nan 8.230 nan 0.000 0.433 154 E N 0.693 120.589 120.200 -0.507 0.000 2.106 154 E HA -0.274 4.076 4.350 -0.001 0.000 0.192 154 E C 2.213 178.692 176.600 -0.202 0.000 0.984 154 E CA 1.094 57.042 56.400 -0.752 0.000 0.806 154 E CB 0.135 29.191 29.700 -1.074 0.000 0.750 154 E HN 0.291 nan 8.360 nan 0.000 0.458 155 K N 0.413 120.728 120.400 -0.142 0.000 2.032 155 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 155 K C 2.200 178.784 176.600 -0.028 0.000 1.048 155 K CA 1.318 57.569 56.287 -0.061 0.000 0.927 155 K CB -0.093 32.384 32.500 -0.039 0.000 0.712 155 K HN 0.169 nan 8.250 nan 0.000 0.441 156 L N 0.128 121.340 121.223 -0.018 0.000 2.056 156 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 156 L C 2.397 179.278 176.870 0.018 0.000 1.078 156 L CA 0.978 55.821 54.840 0.006 0.000 0.749 156 L CB -0.501 41.569 42.059 0.018 0.000 0.901 156 L HN 0.214 nan 8.230 nan 0.000 0.433 157 F N 0.938 120.823 119.950 -0.108 0.000 2.065 157 F HA -0.283 4.243 4.527 -0.001 0.000 0.298 157 F C 2.184 177.928 175.800 -0.093 0.000 1.112 157 F CA 1.745 59.669 58.000 -0.128 0.000 1.212 157 F CB -0.339 38.623 39.000 -0.063 0.000 0.975 157 F HN -0.128 nan 8.300 nan 0.000 0.476 158 L N -0.066 121.077 121.223 -0.133 0.000 2.083 158 L HA -0.247 4.092 4.340 -0.001 0.000 0.209 158 L C 2.665 179.427 176.870 -0.181 0.000 1.083 158 L CA 1.790 56.506 54.840 -0.207 0.000 0.752 158 L CB -0.906 41.122 42.059 -0.050 0.000 0.899 158 L HN 0.321 nan 8.230 nan 0.000 0.433 159 Q N 0.018 119.753 119.800 -0.109 0.000 2.084 159 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 159 Q C 2.147 178.104 176.000 -0.072 0.000 0.978 159 Q CA 1.401 57.161 55.803 -0.071 0.000 0.844 159 Q CB 0.227 28.943 28.738 -0.036 0.000 0.898 159 Q HN 0.278 nan 8.270 nan 0.000 0.426 160 K N 0.589 120.930 120.400 -0.098 0.000 2.062 160 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 160 K C 2.122 178.725 176.600 0.005 0.000 1.051 160 K CA 1.278 57.547 56.287 -0.030 0.000 0.941 160 K CB -0.487 31.957 32.500 -0.093 0.000 0.719 160 K HN 0.529 nan 8.250 nan 0.000 0.440 161 I N -0.972 119.460 120.570 -0.230 0.000 2.830 161 I HA -0.096 4.074 4.170 -0.001 0.000 0.263 161 I C 1.821 177.834 176.117 -0.174 0.000 1.230 161 I CA 1.180 62.338 61.300 -0.237 0.000 1.480 161 I CB -0.402 37.282 38.000 -0.526 0.000 1.095 161 I HN -0.074 nan 8.210 nan 0.000 0.455 162 N N 2.186 120.797 118.700 -0.148 0.000 2.205 162 N HA -0.224 4.516 4.740 -0.001 0.000 0.186 162 N C 1.110 176.561 175.510 -0.099 0.000 1.015 162 N CA 1.524 54.511 53.050 -0.105 0.000 0.862 162 N CB -0.110 38.329 38.487 -0.079 0.000 0.986 162 N HN 0.571 nan 8.380 nan 0.000 0.429 163 E N -0.339 119.805 120.200 -0.094 0.000 2.609 163 E HA 0.069 4.418 4.350 -0.001 0.000 0.208 163 E C -0.750 175.634 176.600 -0.361 0.000 1.013 163 E CA -0.512 55.805 56.400 -0.138 0.000 1.093 163 E CB 0.240 29.911 29.700 -0.049 0.000 1.129 163 E HN 0.227 nan 8.360 nan 0.000 0.450 164 L N 3.482 124.478 121.223 -0.378 0.000 2.559 164 L HA 0.063 4.403 4.340 -0.001 0.000 0.274 164 L C -2.027 174.565 176.870 -0.463 0.000 1.205 164 L CA -1.020 53.478 54.840 -0.571 0.000 0.907 164 L CB 0.124 42.021 42.059 -0.270 0.000 1.153 164 L HN -0.026 nan 8.230 nan 0.000 0.490 165 P HA 0.152 nan 4.420 nan 0.000 0.272 165 P C -0.857 176.330 177.300 -0.187 0.000 1.230 165 P CA -0.469 62.450 63.100 -0.303 0.000 0.788 165 P CB 0.198 31.739 31.700 -0.265 0.000 0.949 166 T N -1.069 113.409 114.554 -0.128 0.000 2.926 166 T HA 0.119 4.469 4.350 -0.001 0.000 0.307 166 T C 0.379 175.033 174.700 -0.076 0.000 1.059 166 T CA -0.640 61.407 62.100 -0.088 0.000 1.122 166 T CB 0.138 68.967 68.868 -0.066 0.000 0.972 166 T HN 0.343 nan 8.240 nan 0.000 0.545 167 E N 1.718 121.881 120.200 -0.061 0.000 2.414 167 E HA 0.063 4.413 4.350 -0.001 0.000 0.263 167 E C 0.440 177.013 176.600 -0.045 0.000 1.000 167 E CA 0.103 56.471 56.400 -0.053 0.000 0.914 167 E CB 0.609 30.281 29.700 -0.046 0.000 0.948 167 E HN 0.622 nan 8.360 nan 0.000 0.444 168 E N 0.000 120.174 120.200 -0.043 0.000 2.725 168 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 168 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 168 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440