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 1k5g_1_H DATA FIRST_RESID 22 DATA SEQUENCE NHDPQFEPIV SLPEQEIKTL EEDEEELFKM RAKLFRFASE NDLPEWKERG DATA SEQUENCE TGDVKLLKHK EKGAIRLLMR RDKTLKICAN HYITPMMELK PNAGSDRAWV DATA SEQUENCE WNTHADFADE CPKPELLAIR FLNAENAQKF KTKFEECRKE IEEREK 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.562 175.510 0.087 0.000 1.280 22 N CA 0.000 53.084 53.050 0.057 0.000 0.885 22 N CB 0.000 38.507 38.487 0.034 0.000 1.341 23 H N 0.892 119.957 119.070 -0.008 0.000 2.265 23 H HA -0.048 4.508 4.556 0.000 0.000 0.295 23 H C -0.287 175.040 175.328 -0.002 0.000 1.084 23 H CA 2.754 58.798 56.048 -0.006 0.000 1.261 23 H CB 0.117 29.872 29.762 -0.012 0.000 1.360 23 H HN 0.591 nan 8.280 nan 0.000 0.487 24 D N -0.635 119.778 120.400 0.021 0.000 2.584 24 D HA 0.217 4.858 4.640 0.000 0.000 0.238 24 D C -2.831 173.455 176.300 -0.023 0.000 1.302 24 D CA -1.329 52.648 54.000 -0.039 0.000 0.884 24 D CB 0.450 41.200 40.800 -0.083 0.000 1.456 24 D HN 0.067 nan 8.370 nan 0.000 0.528 25 P HA 0.075 nan 4.420 nan 0.000 0.261 25 P C -0.874 176.259 177.300 -0.278 0.000 1.165 25 P CA 0.201 63.214 63.100 -0.146 0.000 0.759 25 P CB 0.538 32.258 31.700 0.033 0.000 0.772 26 Q N 2.336 121.834 119.800 -0.504 0.000 2.307 26 Q HA 0.602 4.942 4.340 0.000 0.000 0.262 26 Q C -1.446 174.140 176.000 -0.690 0.000 0.961 26 Q CA -0.086 55.479 55.803 -0.397 0.000 0.882 26 Q CB 0.459 29.072 28.738 -0.210 0.000 1.264 26 Q HN 0.279 nan 8.270 nan 0.000 0.446 27 F N 1.198 121.149 119.950 0.001 0.000 2.556 27 F HA 0.308 4.835 4.527 0.000 0.000 0.314 27 F C -0.148 175.652 175.800 -0.000 0.000 1.106 27 F CA -1.066 56.934 58.000 -0.000 0.000 0.911 27 F CB 1.656 40.655 39.000 -0.002 0.000 1.190 27 F HN 0.441 nan 8.300 nan 0.000 0.448 28 E N 2.539 122.837 120.200 0.164 0.000 2.180 28 E HA 0.398 4.748 4.350 0.000 0.000 0.283 28 E C -2.526 174.131 176.600 0.096 0.000 1.061 28 E CA -1.875 54.583 56.400 0.096 0.000 0.861 28 E CB 0.116 29.851 29.700 0.059 0.000 1.056 28 E HN 0.269 nan 8.360 nan 0.000 0.407 29 P HA -0.143 nan 4.420 nan 0.000 0.265 29 P C 0.011 177.331 177.300 0.033 0.000 1.151 29 P CA 0.490 63.619 63.100 0.048 0.000 0.755 29 P CB 0.477 32.197 31.700 0.035 0.000 0.756 30 I N 1.430 122.010 120.570 0.017 0.000 2.852 30 I HA -0.028 4.142 4.170 0.000 0.000 0.264 30 I C 0.991 177.111 176.117 0.004 0.000 1.179 30 I CA 0.610 61.914 61.300 0.006 0.000 1.480 30 I CB 0.150 38.144 38.000 -0.011 0.000 1.111 30 I HN 0.194 nan 8.210 nan 0.000 0.441 31 V N -3.629 116.287 119.914 0.003 0.000 3.160 31 V HA 0.541 4.661 4.120 0.000 0.000 0.310 31 V C -0.543 175.555 176.094 0.005 0.000 1.181 31 V CA -0.730 61.571 62.300 0.002 0.000 1.047 31 V CB 1.905 33.727 31.823 -0.002 0.000 1.068 31 V HN -0.087 nan 8.190 nan 0.000 0.441 32 S N 1.505 117.207 115.700 0.004 0.000 2.667 32 S HA 0.717 5.187 4.470 0.000 0.000 0.304 32 S C -0.940 173.662 174.600 0.003 0.000 1.135 32 S CA -0.533 57.670 58.200 0.005 0.000 1.125 32 S CB -0.111 63.092 63.200 0.006 0.000 0.996 32 S HN 0.686 nan 8.310 nan 0.000 0.474 33 L N 5.605 126.830 121.223 0.003 0.000 2.298 33 L HA 0.484 4.824 4.340 0.000 0.000 0.284 33 L C -1.986 174.885 176.870 0.002 0.000 1.013 33 L CA -1.886 52.955 54.840 0.002 0.000 0.824 33 L CB 1.284 43.343 42.059 -0.000 0.000 1.221 33 L HN 0.472 nan 8.230 nan 0.000 0.418 34 P HA 0.046 nan 4.420 nan 0.000 0.266 34 P C -0.268 177.033 177.300 0.003 0.000 1.195 34 P CA -0.338 62.764 63.100 0.003 0.000 0.768 34 P CB 0.568 32.270 31.700 0.003 0.000 0.838 35 E N 1.834 122.036 120.200 0.003 0.000 2.459 35 E HA 0.002 4.352 4.350 0.000 0.000 0.264 35 E C -0.423 176.178 176.600 0.003 0.000 1.055 35 E CA 0.545 56.947 56.400 0.003 0.000 0.957 35 E CB 0.348 30.049 29.700 0.003 0.000 0.952 35 E HN 0.381 nan 8.360 nan 0.000 0.448 36 Q N 1.687 121.489 119.800 0.002 0.000 2.391 36 Q HA 0.229 4.569 4.340 0.000 0.000 0.279 36 Q C -1.463 174.539 176.000 0.003 0.000 1.028 36 Q CA -0.656 55.148 55.803 0.003 0.000 0.836 36 Q CB 1.407 30.147 28.738 0.003 0.000 1.414 36 Q HN 0.595 nan 8.270 nan 0.000 0.397 37 E N 3.059 123.262 120.200 0.004 0.000 2.046 37 E HA 0.235 4.585 4.350 0.000 0.000 0.279 37 E C -0.724 175.879 176.600 0.006 0.000 0.989 37 E CA -0.517 55.886 56.400 0.005 0.000 0.798 37 E CB 0.431 30.135 29.700 0.006 0.000 1.086 37 E HN 0.323 nan 8.360 nan 0.000 0.399 38 I N 1.280 121.853 120.570 0.005 0.000 2.312 38 I HA 0.256 4.426 4.170 0.000 0.000 0.291 38 I C 0.235 176.355 176.117 0.006 0.000 1.031 38 I CA -0.885 60.418 61.300 0.005 0.000 1.293 38 I CB 0.213 38.215 38.000 0.002 0.000 1.403 38 I HN 0.027 nan 8.210 nan 0.000 0.484 39 K N 3.630 124.035 120.400 0.008 0.000 2.102 39 K HA 0.472 4.792 4.320 0.000 0.000 0.244 39 K C 0.625 177.230 176.600 0.009 0.000 1.021 39 K CA -0.269 56.023 56.287 0.010 0.000 0.913 39 K CB 0.909 33.416 32.500 0.012 0.000 1.062 39 K HN 0.697 nan 8.250 nan 0.000 0.485 40 T N 0.202 114.761 114.554 0.008 0.000 2.985 40 T HA 0.099 4.449 4.350 0.000 0.000 0.254 40 T C 0.138 174.841 174.700 0.005 0.000 1.021 40 T CA -0.310 61.794 62.100 0.007 0.000 0.957 40 T CB 0.089 68.961 68.868 0.006 0.000 1.047 40 T HN 0.393 nan 8.240 nan 0.000 0.511 41 L N 1.330 122.556 121.223 0.005 0.000 4.001 41 L HA -0.176 4.164 4.340 0.000 0.000 0.413 41 L C 0.946 177.805 176.870 -0.019 0.000 1.185 41 L CA 1.090 55.928 54.840 -0.004 0.000 0.963 41 L CB -1.836 40.225 42.059 0.003 0.000 1.976 41 L HN 0.438 nan 8.230 nan 0.000 0.939 42 E N -1.512 118.684 120.200 -0.008 0.000 2.714 42 E HA 0.105 4.455 4.350 0.000 0.000 0.219 42 E C 1.329 177.932 176.600 0.006 0.000 0.979 42 E CA 0.062 56.457 56.400 -0.007 0.000 1.092 42 E CB 0.502 30.203 29.700 0.002 0.000 1.049 42 E HN 0.482 nan 8.360 nan 0.000 0.487 43 E N 0.625 120.832 120.200 0.011 0.000 2.072 43 E HA -0.092 4.258 4.350 0.000 0.000 0.190 43 E C 0.416 177.044 176.600 0.046 0.000 0.982 43 E CA 1.005 57.421 56.400 0.027 0.000 0.803 43 E CB 0.195 29.912 29.700 0.028 0.000 0.755 43 E HN 0.188 nan 8.360 nan 0.000 0.453 44 D N 1.504 121.939 120.400 0.058 0.000 2.504 44 D HA -0.025 4.615 4.640 0.000 0.000 0.243 44 D C 0.636 177.022 176.300 0.143 0.000 1.203 44 D CA 0.096 54.179 54.000 0.138 0.000 0.847 44 D CB -0.530 40.430 40.800 0.267 0.000 0.973 44 D HN 0.448 nan 8.370 nan 0.000 0.490 45 E N 0.690 120.933 120.200 0.072 0.000 4.479 45 E HA -0.118 4.233 4.350 0.000 0.000 0.582 45 E C 0.564 177.216 176.600 0.086 0.000 0.647 45 E CA 0.300 56.737 56.400 0.062 0.000 3.960 45 E CB 0.329 30.054 29.700 0.042 0.000 2.109 45 E HN -0.124 nan 8.360 nan 0.000 0.296 46 E N -1.172 119.068 120.200 0.065 0.000 1.547 46 E HA -0.111 4.239 4.350 0.000 0.000 0.237 46 E C -0.713 175.920 176.600 0.055 0.000 1.060 46 E CA 0.761 57.198 56.400 0.061 0.000 1.460 46 E CB -0.562 29.179 29.700 0.068 0.000 4.261 46 E HN 0.621 nan 8.360 nan 0.000 0.827 47 E N 1.852 122.090 120.200 0.063 0.000 2.313 47 E HA -0.202 4.148 4.350 0.000 0.000 0.190 47 E C 0.803 177.451 176.600 0.080 0.000 1.406 47 E CA 0.498 56.939 56.400 0.067 0.000 0.668 47 E CB -1.402 28.325 29.700 0.045 0.000 1.135 47 E HN 0.299 nan 8.360 nan 0.000 0.375 48 L N 0.890 122.177 121.223 0.105 0.000 1.994 48 L HA 0.052 4.392 4.340 0.000 0.000 0.208 48 L C 1.419 178.420 176.870 0.219 0.000 1.071 48 L CA 1.245 56.161 54.840 0.126 0.000 0.745 48 L CB -0.250 41.871 42.059 0.102 0.000 0.892 48 L HN 0.305 nan 8.230 nan 0.000 0.431 49 F N 0.589 120.580 119.950 0.068 0.000 2.532 49 F HA 0.567 5.094 4.527 0.000 0.000 0.321 49 F C -0.208 175.667 175.800 0.126 0.000 1.089 49 F CA -1.191 56.872 58.000 0.105 0.000 0.926 49 F CB 1.485 40.580 39.000 0.158 0.000 1.168 49 F HN -0.215 nan 8.300 nan 0.000 0.459 50 K N 7.545 127.533 120.400 -0.688 0.000 2.619 50 K HA 0.571 4.891 4.320 0.000 0.000 0.251 50 K C -2.070 174.150 176.600 -0.633 0.000 0.987 50 K CA -0.626 55.396 56.287 -0.441 0.000 0.844 50 K CB 1.579 33.962 32.500 -0.196 0.000 1.237 50 K HN 0.929 nan 8.250 nan 0.000 0.447 51 M N 3.746 123.129 119.600 -0.362 0.000 2.426 51 M HA 0.350 4.830 4.480 0.000 0.000 0.289 51 M C -1.749 174.596 176.300 0.076 0.000 1.168 51 M CA -0.661 54.549 55.300 -0.150 0.000 0.933 51 M CB 1.794 34.311 32.600 -0.138 0.000 1.750 51 M HN 0.694 nan 8.290 nan 0.000 0.494 52 R N 3.280 123.828 120.500 0.079 0.000 2.441 52 R HA 0.918 5.258 4.340 0.000 0.000 0.284 52 R C -1.135 175.205 176.300 0.066 0.000 1.070 52 R CA -0.005 56.128 56.100 0.056 0.000 1.047 52 R CB 1.243 31.556 30.300 0.022 0.000 1.016 52 R HN 0.778 nan 8.270 nan 0.000 0.477 53 A N 1.748 124.520 122.820 -0.079 0.000 2.586 53 A HA 0.437 4.757 4.320 0.000 0.000 0.291 53 A C -1.574 175.882 177.584 -0.213 0.000 1.062 53 A CA -1.051 50.822 52.037 -0.273 0.000 0.666 53 A CB 1.269 19.732 19.000 -0.895 0.000 1.281 53 A HN 0.774 nan 8.150 nan 0.000 0.421 54 K N 0.664 120.950 120.400 -0.190 0.000 2.211 54 K HA 0.582 4.902 4.320 0.000 0.000 0.275 54 K C -1.296 175.286 176.600 -0.031 0.000 1.024 54 K CA -0.522 55.702 56.287 -0.105 0.000 0.887 54 K CB 0.913 33.403 32.500 -0.017 0.000 1.084 54 K HN 0.629 nan 8.250 nan 0.000 0.463 55 L N 5.093 126.263 121.223 -0.089 0.000 2.325 55 L HA 0.564 4.904 4.340 0.000 0.000 0.278 55 L C -1.607 175.236 176.870 -0.046 0.000 1.023 55 L CA -0.148 54.712 54.840 0.033 0.000 0.811 55 L CB 0.760 42.836 42.059 0.027 0.000 1.249 55 L HN 0.536 nan 8.230 nan 0.000 0.431 56 F N 3.657 123.563 119.950 -0.074 0.000 2.561 56 F HA 0.669 5.196 4.527 0.000 0.000 0.321 56 F C 0.326 176.231 175.800 0.175 0.000 1.065 56 F CA -0.744 57.276 58.000 0.033 0.000 0.934 56 F CB 1.408 40.383 39.000 -0.041 0.000 1.215 56 F HN 0.325 nan 8.300 nan 0.000 0.471 57 R N 1.106 121.856 120.500 0.417 0.000 2.668 57 R HA 0.450 4.790 4.340 0.000 0.000 0.279 57 R C -1.685 174.831 176.300 0.360 0.000 0.976 57 R CA -0.856 55.423 56.100 0.299 0.000 0.978 57 R CB 1.822 32.193 30.300 0.119 0.000 1.133 57 R HN 0.651 nan 8.270 nan 0.000 0.484 58 F N 1.861 121.784 119.950 -0.045 0.000 2.388 58 F HA 0.280 4.807 4.527 0.000 0.000 0.358 58 F C 1.112 176.727 175.800 -0.309 0.000 1.122 58 F CA 0.480 58.210 58.000 -0.451 0.000 1.056 58 F CB 1.205 39.714 39.000 -0.819 0.000 1.155 58 F HN 0.869 nan 8.300 nan 0.000 0.461 59 A N 3.531 125.772 122.820 -0.965 0.000 1.742 59 A HA -0.385 3.935 4.320 0.000 0.000 0.355 59 A C 1.461 178.889 177.584 -0.260 0.000 5.205 59 A CA 3.011 54.671 52.037 -0.629 0.000 1.025 59 A CB -1.817 16.687 19.000 -0.827 0.000 0.587 59 A HN 2.132 nan 8.150 nan 0.000 0.479 60 S N -3.219 112.397 115.700 -0.139 0.000 4.058 60 S HA -0.163 4.307 4.470 0.000 0.000 0.631 60 S C -0.199 174.378 174.600 -0.038 0.000 1.839 60 S CA 1.570 59.745 58.200 -0.041 0.000 3.193 60 S CB -1.514 61.658 63.200 -0.046 0.000 0.279 60 S HN 2.265 nan 8.310 nan 0.000 0.898 61 E N 2.074 122.255 120.200 -0.033 0.000 2.232 61 E HA 0.470 4.820 4.350 0.000 0.000 0.296 61 E C 0.144 176.719 176.600 -0.042 0.000 1.372 61 E CA 0.179 56.563 56.400 -0.027 0.000 1.527 61 E CB -0.698 28.993 29.700 -0.015 0.000 1.424 61 E HN 0.453 nan 8.360 nan 0.000 0.485 62 N N 1.157 119.819 118.700 -0.062 0.000 2.159 62 N HA 0.104 4.844 4.740 0.000 0.000 0.217 62 N C -0.459 175.013 175.510 -0.063 0.000 1.223 62 N CA 0.222 53.230 53.050 -0.071 0.000 0.896 62 N CB 0.682 39.106 38.487 -0.104 0.000 1.064 62 N HN 0.211 nan 8.380 nan 0.000 0.518 63 D N -0.991 119.377 120.400 -0.053 0.000 2.921 63 D HA -0.177 4.463 4.640 0.000 0.000 0.202 63 D C -0.984 175.286 176.300 -0.051 0.000 1.082 63 D CA 0.964 54.941 54.000 -0.038 0.000 1.014 63 D CB -0.621 40.162 40.800 -0.028 0.000 1.120 63 D HN 0.128 nan 8.370 nan 0.000 0.416 64 L N 0.301 121.473 121.223 -0.084 0.000 2.335 64 L HA 0.373 4.713 4.340 0.000 0.000 0.268 64 L C -2.144 174.613 176.870 -0.188 0.000 1.037 64 L CA -1.633 53.146 54.840 -0.102 0.000 0.895 64 L CB 0.847 42.851 42.059 -0.092 0.000 1.266 64 L HN -0.261 nan 8.230 nan 0.000 0.439 65 P HA 0.026 nan 4.420 nan 0.000 0.248 65 P C -0.450 176.542 177.300 -0.512 0.000 1.254 65 P CA 0.577 63.477 63.100 -0.334 0.000 1.252 65 P CB 0.094 31.808 31.700 0.024 0.000 1.465 66 E N 0.984 120.746 120.200 -0.730 0.000 2.299 66 E HA 0.351 4.701 4.350 0.000 0.000 0.265 66 E C -0.908 175.271 176.600 -0.701 0.000 0.911 66 E CA -0.771 55.329 56.400 -0.500 0.000 0.789 66 E CB 1.396 30.954 29.700 -0.238 0.000 1.246 66 E HN 0.273 nan 8.360 nan 0.000 0.427 67 W N 1.833 123.009 121.300 -0.207 0.000 2.291 67 W HA 0.302 4.962 4.660 0.000 0.000 0.312 67 W C -0.048 176.508 176.519 0.062 0.000 1.061 67 W CA -0.531 56.791 57.345 -0.038 0.000 1.296 67 W CB 0.956 30.474 29.460 0.097 0.000 1.223 67 W HN 0.051 nan 8.180 nan 0.000 0.421 68 K N 2.982 123.530 120.400 0.247 0.000 2.183 68 K HA 0.205 4.525 4.320 0.000 0.000 0.274 68 K C 0.111 176.762 176.600 0.085 0.000 1.009 68 K CA -0.743 55.615 56.287 0.119 0.000 0.888 68 K CB 1.363 33.869 32.500 0.009 0.000 1.078 68 K HN 0.412 nan 8.250 nan 0.000 0.459 69 E N 1.428 121.563 120.200 -0.109 0.000 2.437 69 E HA -0.109 4.241 4.350 0.000 0.000 0.263 69 E C 0.702 177.154 176.600 -0.247 0.000 1.030 69 E CA 0.309 56.446 56.400 -0.438 0.000 0.934 69 E CB 0.707 30.151 29.700 -0.427 0.000 0.943 69 E HN 0.316 nan 8.360 nan 0.000 0.444 70 R N 0.604 120.936 120.500 -0.279 0.000 2.276 70 R HA 0.248 4.588 4.340 0.000 0.000 0.195 70 R C -0.264 175.956 176.300 -0.134 0.000 0.908 70 R CA 0.825 56.846 56.100 -0.131 0.000 1.083 70 R CB 1.243 31.514 30.300 -0.049 0.000 1.182 70 R HN 0.569 nan 8.270 nan 0.000 0.608 71 G N -1.526 107.162 108.800 -0.187 0.000 2.355 71 G HA2 0.321 4.281 3.960 0.000 0.000 0.296 71 G HA3 0.321 4.281 3.960 0.000 0.000 0.296 71 G C -1.575 173.233 174.900 -0.153 0.000 1.507 71 G CA -0.566 44.450 45.100 -0.141 0.000 0.823 71 G HN -0.070 nan 8.290 nan 0.000 0.569 72 T N 0.263 114.748 114.554 -0.116 0.000 2.906 72 T HA 0.820 5.170 4.350 0.000 0.000 0.302 72 T C 0.352 175.013 174.700 -0.066 0.000 1.002 72 T CA 0.251 62.291 62.100 -0.101 0.000 0.988 72 T CB 1.200 70.010 68.868 -0.097 0.000 0.972 72 T HN 1.745 nan 8.240 nan 0.000 0.447 73 G N 1.799 110.565 108.800 -0.056 0.000 2.427 73 G HA2 0.474 4.435 3.960 0.000 0.000 0.306 73 G HA3 0.474 4.435 3.960 0.000 0.000 0.306 73 G C -2.092 172.796 174.900 -0.021 0.000 1.280 73 G CA -0.840 44.240 45.100 -0.033 0.000 0.837 73 G HN 0.427 nan 8.290 nan 0.000 0.482 74 D N 0.832 121.227 120.400 -0.008 0.000 2.317 74 D HA 0.438 5.078 4.640 0.000 0.000 0.252 74 D C 0.573 176.888 176.300 0.026 0.000 1.174 74 D CA 0.088 54.090 54.000 0.003 0.000 0.866 74 D CB 1.644 42.440 40.800 -0.008 0.000 1.127 74 D HN 0.253 nan 8.370 nan 0.000 0.467 75 V N 3.116 123.066 119.914 0.059 0.000 2.607 75 V HA 0.348 4.468 4.120 0.000 0.000 0.289 75 V C 0.551 176.739 176.094 0.158 0.000 1.053 75 V CA -0.383 61.991 62.300 0.123 0.000 0.996 75 V CB 1.024 32.950 31.823 0.171 0.000 0.995 75 V HN 0.335 nan 8.190 nan 0.000 0.476 76 K N 3.738 124.250 120.400 0.186 0.000 2.464 76 K HA 0.670 4.990 4.320 0.000 0.000 0.253 76 K C -1.644 175.100 176.600 0.239 0.000 0.933 76 K CA -0.738 55.660 56.287 0.186 0.000 0.801 76 K CB 2.571 35.127 32.500 0.094 0.000 1.271 76 K HN 0.453 nan 8.250 nan 0.000 0.430 77 L N 4.159 125.542 121.223 0.267 0.000 2.305 77 L HA 0.524 4.864 4.340 0.000 0.000 0.284 77 L C -0.982 175.970 176.870 0.137 0.000 1.013 77 L CA -0.705 54.265 54.840 0.217 0.000 0.819 77 L CB 0.878 43.084 42.059 0.245 0.000 1.227 77 L HN 0.338 nan 8.230 nan 0.000 0.417 78 L N 3.941 125.226 121.223 0.102 0.000 2.365 78 L HA 0.598 4.938 4.340 0.000 0.000 0.273 78 L C -0.466 176.457 176.870 0.088 0.000 1.000 78 L CA -0.698 54.192 54.840 0.084 0.000 0.819 78 L CB 2.199 44.297 42.059 0.065 0.000 1.284 78 L HN 0.504 nan 8.230 nan 0.000 0.418 79 K N 1.331 121.782 120.400 0.085 0.000 2.203 79 K HA 0.375 4.695 4.320 0.000 0.000 0.251 79 K C -1.063 175.630 176.600 0.155 0.000 0.944 79 K CA -0.664 55.680 56.287 0.095 0.000 0.829 79 K CB 1.618 34.151 32.500 0.055 0.000 1.125 79 K HN 0.666 nan 8.250 nan 0.000 0.430 80 H N 3.595 122.689 119.070 0.041 0.000 2.652 80 H HA 0.117 4.673 4.556 0.000 0.000 0.298 80 H C 0.404 175.743 175.328 0.018 0.000 1.076 80 H CA -0.317 55.754 56.048 0.038 0.000 1.360 80 H CB 1.087 30.877 29.762 0.048 0.000 1.421 80 H HN 0.652 nan 8.280 nan 0.000 0.464 81 K N 3.136 123.616 120.400 0.134 0.000 2.001 81 K HA -0.201 4.119 4.320 0.000 0.000 0.214 81 K C 1.722 178.201 176.600 -0.203 0.000 1.050 81 K CA 1.540 57.813 56.287 -0.023 0.000 0.934 81 K CB 0.125 32.640 32.500 0.026 0.000 0.718 81 K HN 0.686 nan 8.250 nan 0.000 0.443 82 E N 1.520 121.418 120.200 -0.502 0.000 2.007 82 E HA -0.166 4.184 4.350 0.000 0.000 0.203 82 E C 1.510 177.880 176.600 -0.384 0.000 1.020 82 E CA 1.532 57.627 56.400 -0.508 0.000 0.845 82 E CB -0.193 29.077 29.700 -0.717 0.000 0.779 82 E HN 0.308 nan 8.360 nan 0.000 0.466 83 K N -1.092 119.020 120.400 -0.480 0.000 3.013 83 K HA 0.234 4.554 4.320 0.000 0.000 0.321 83 K C 1.709 178.260 176.600 -0.081 0.000 1.004 83 K CA 0.424 56.616 56.287 -0.158 0.000 1.441 83 K CB -0.089 32.403 32.500 -0.014 0.000 1.653 83 K HN 0.233 nan 8.250 nan 0.000 0.661 84 G N -0.533 108.257 108.800 -0.016 0.000 2.633 84 G HA2 0.222 4.182 3.960 0.000 0.000 0.198 84 G HA3 0.222 4.182 3.960 0.000 0.000 0.198 84 G C -0.206 174.707 174.900 0.021 0.000 1.198 84 G CA 0.257 45.352 45.100 -0.008 0.000 0.685 84 G HN 0.629 nan 8.290 nan 0.000 0.868 85 A N 0.468 123.284 122.820 -0.006 0.000 2.608 85 A HA 0.193 4.513 4.320 0.000 0.000 0.247 85 A C -0.051 177.588 177.584 0.091 0.000 0.972 85 A CA 0.831 52.842 52.037 -0.043 0.000 0.838 85 A CB -0.469 18.438 19.000 -0.155 0.000 0.856 85 A HN 0.448 nan 8.150 nan 0.000 0.478 86 I N 2.841 123.468 120.570 0.095 0.000 2.498 86 I HA 0.580 4.750 4.170 0.000 0.000 0.290 86 I C 0.369 176.622 176.117 0.226 0.000 1.032 86 I CA -0.643 60.729 61.300 0.121 0.000 1.073 86 I CB 2.024 40.028 38.000 0.006 0.000 1.251 86 I HN 0.982 nan 8.210 nan 0.000 0.426 87 R N 5.683 126.303 120.500 0.200 0.000 2.888 87 R HA 0.763 5.103 4.340 0.000 0.000 0.264 87 R C -1.797 174.566 176.300 0.105 0.000 1.045 87 R CA -0.972 55.232 56.100 0.174 0.000 0.962 87 R CB 2.087 32.406 30.300 0.031 0.000 1.210 87 R HN 0.531 nan 8.270 nan 0.000 0.479 88 L N 1.936 123.192 121.223 0.055 0.000 2.307 88 L HA 0.558 4.898 4.340 0.000 0.000 0.284 88 L C -1.523 175.315 176.870 -0.054 0.000 1.023 88 L CA -1.314 53.563 54.840 0.062 0.000 0.810 88 L CB 1.660 43.789 42.059 0.117 0.000 1.231 88 L HN 0.647 nan 8.230 nan 0.000 0.423 89 L N 5.862 127.107 121.223 0.037 0.000 2.441 89 L HA 0.533 4.873 4.340 0.000 0.000 0.270 89 L C -1.219 175.680 176.870 0.049 0.000 0.973 89 L CA -0.016 54.833 54.840 0.016 0.000 0.842 89 L CB 1.645 43.712 42.059 0.014 0.000 1.239 89 L HN 0.677 nan 8.230 nan 0.000 0.406 90 M N 4.234 123.859 119.600 0.042 0.000 2.528 90 M HA 0.626 5.106 4.480 0.000 0.000 0.321 90 M C -0.970 175.341 176.300 0.019 0.000 1.153 90 M CA -0.644 54.682 55.300 0.043 0.000 0.951 90 M CB 2.204 34.840 32.600 0.060 0.000 1.705 90 M HN 0.598 nan 8.290 nan 0.000 0.451 91 R N 1.821 122.326 120.500 0.008 0.000 2.686 91 R HA 0.543 4.883 4.340 0.000 0.000 0.283 91 R C -1.162 175.128 176.300 -0.016 0.000 0.978 91 R CA -0.941 55.156 56.100 -0.005 0.000 0.897 91 R CB 2.499 32.796 30.300 -0.004 0.000 1.192 91 R HN 0.669 nan 8.270 nan 0.000 0.457 92 R N 0.975 121.460 120.500 -0.025 0.000 2.531 92 R HA 0.154 4.495 4.340 0.000 0.000 0.273 92 R C -0.402 175.879 176.300 -0.031 0.000 1.070 92 R CA -0.776 55.303 56.100 -0.036 0.000 1.112 92 R CB 0.439 30.712 30.300 -0.044 0.000 1.049 92 R HN 0.448 nan 8.270 nan 0.000 0.508 93 D N 1.607 121.987 120.400 -0.034 0.000 2.378 93 D HA -0.005 4.635 4.640 0.000 0.000 0.238 93 D C 0.890 177.174 176.300 -0.027 0.000 1.180 93 D CA 0.247 54.230 54.000 -0.029 0.000 0.895 93 D CB 0.613 41.395 40.800 -0.030 0.000 1.192 93 D HN 0.372 nan 8.370 nan 0.000 0.438 94 K N -0.642 119.744 120.400 -0.023 0.000 10.031 94 K HA -0.302 4.018 4.320 0.000 0.000 0.514 94 K C 1.651 178.238 176.600 -0.022 0.000 0.374 94 K CA 2.464 58.739 56.287 -0.021 0.000 1.951 94 K CB -1.796 30.690 32.500 -0.023 0.000 0.736 94 K HN 0.502 nan 8.250 nan 0.000 1.121 95 T N -0.540 113.999 114.554 -0.025 0.000 2.904 95 T HA -0.012 4.339 4.350 0.000 0.000 0.267 95 T C 0.810 175.496 174.700 -0.023 0.000 1.059 95 T CA 1.627 63.712 62.100 -0.025 0.000 1.137 95 T CB -0.098 68.752 68.868 -0.030 0.000 0.879 95 T HN 0.314 nan 8.240 nan 0.000 0.467 96 L N -0.384 120.825 121.223 -0.022 0.000 4.884 96 L HA -0.150 4.190 4.340 0.000 0.000 0.430 96 L C 0.414 177.273 176.870 -0.019 0.000 1.087 96 L CA 0.872 55.701 54.840 -0.018 0.000 1.033 96 L CB -1.589 40.461 42.059 -0.014 0.000 2.030 96 L HN 0.293 nan 8.230 nan 0.000 0.762 97 K N 0.406 120.791 120.400 -0.024 0.000 2.355 97 K HA 0.331 4.651 4.320 0.000 0.000 0.270 97 K C 0.662 177.249 176.600 -0.023 0.000 1.003 97 K CA -0.410 55.861 56.287 -0.027 0.000 0.957 97 K CB 0.555 33.035 32.500 -0.033 0.000 0.939 97 K HN 0.161 nan 8.250 nan 0.000 0.482 98 I N 2.501 123.058 120.570 -0.022 0.000 2.517 98 I HA -0.089 4.081 4.170 0.000 0.000 0.285 98 I C 1.366 177.477 176.117 -0.011 0.000 1.106 98 I CA -0.160 61.133 61.300 -0.012 0.000 1.402 98 I CB 0.274 38.268 38.000 -0.009 0.000 1.399 98 I HN 0.689 nan 8.210 nan 0.000 0.535 99 C N 3.863 123.163 119.300 0.000 0.000 3.104 99 C HA 0.796 5.256 4.460 0.000 0.000 0.284 99 C C 0.555 175.570 174.990 0.042 0.000 1.326 99 C CA -0.369 58.653 59.018 0.005 0.000 1.725 99 C CB -1.211 26.521 27.740 -0.013 0.000 2.156 99 C HN 0.815 nan 8.230 nan 0.000 0.638 100 A N 1.325 124.176 122.820 0.051 0.000 2.562 100 A HA 0.629 4.949 4.320 0.000 0.000 0.305 100 A C -1.290 176.299 177.584 0.009 0.000 1.059 100 A CA -0.016 52.070 52.037 0.082 0.000 0.835 100 A CB 0.209 19.290 19.000 0.134 0.000 1.299 100 A HN 0.424 nan 8.150 nan 0.000 0.392 101 N N 1.390 120.088 118.700 -0.003 0.000 2.969 101 N HA 0.472 5.212 4.740 0.000 0.000 0.230 101 N C -1.167 174.343 175.510 -0.001 0.000 1.397 101 N CA -0.177 52.847 53.050 -0.044 0.000 0.762 101 N CB 0.374 38.889 38.487 0.047 0.000 1.495 101 N HN 1.003 nan 8.380 nan 0.000 0.583 102 H N -0.533 118.598 119.070 0.101 0.000 2.985 102 H HA 0.540 5.096 4.556 0.000 0.000 0.360 102 H C -1.249 174.116 175.328 0.062 0.000 1.221 102 H CA -0.751 55.338 56.048 0.067 0.000 1.121 102 H CB 0.191 30.077 29.762 0.207 0.000 1.854 102 H HN 0.038 nan 8.280 nan 0.000 0.551 103 Y N 0.268 120.765 120.300 0.329 0.000 2.300 103 Y HA 0.320 4.870 4.550 0.000 0.000 0.328 103 Y C 0.606 176.658 175.900 0.254 0.000 1.270 103 Y CA -0.721 57.507 58.100 0.214 0.000 1.352 103 Y CB 0.706 39.239 38.460 0.121 0.000 1.286 103 Y HN 0.504 nan 8.280 nan 0.000 0.536 104 I N 2.479 123.244 120.570 0.325 0.000 2.315 104 I HA 0.236 4.406 4.170 0.000 0.000 0.291 104 I C 0.222 176.384 176.117 0.075 0.000 1.006 104 I CA -0.524 60.857 61.300 0.135 0.000 1.265 104 I CB 0.790 38.718 38.000 -0.121 0.000 1.387 104 I HN 0.619 nan 8.210 nan 0.000 0.475 105 T N 2.527 117.133 114.554 0.087 0.000 2.923 105 T HA 0.423 4.773 4.350 0.000 0.000 0.281 105 T C -2.007 172.706 174.700 0.022 0.000 0.995 105 T CA -1.842 60.297 62.100 0.065 0.000 0.985 105 T CB 1.750 70.696 68.868 0.131 0.000 1.114 105 T HN 0.217 nan 8.240 nan 0.000 0.548 106 P HA 0.029 nan 4.420 nan 0.000 0.214 106 P C 0.607 177.920 177.300 0.021 0.000 1.163 106 P CA 0.783 63.885 63.100 0.002 0.000 0.883 106 P CB -0.058 31.646 31.700 0.007 0.000 0.788 107 M N -0.199 119.434 119.600 0.055 0.000 3.436 107 M HA 0.237 4.717 4.480 0.000 0.000 0.240 107 M C -0.165 176.174 176.300 0.065 0.000 1.469 107 M CA 0.607 55.946 55.300 0.065 0.000 1.622 107 M CB -1.132 31.527 32.600 0.098 0.000 1.098 107 M HN -0.080 nan 8.290 nan 0.000 0.568 108 M N 2.042 121.682 119.600 0.067 0.000 2.534 108 M HA 0.538 5.018 4.480 0.000 0.000 0.280 108 M C -1.854 174.525 176.300 0.132 0.000 1.217 108 M CA -0.342 55.025 55.300 0.112 0.000 0.893 108 M CB 2.212 34.899 32.600 0.145 0.000 1.730 108 M HN 0.414 nan 8.290 nan 0.000 0.483 109 E N 3.350 123.638 120.200 0.147 0.000 2.398 109 E HA 0.308 4.658 4.350 0.000 0.000 0.280 109 E C -2.265 174.315 176.600 -0.032 0.000 1.122 109 E CA -0.779 55.671 56.400 0.083 0.000 0.873 109 E CB 0.884 30.605 29.700 0.034 0.000 1.294 109 E HN 0.770 nan 8.360 nan 0.000 0.435 110 L N 1.126 122.231 121.223 -0.197 0.000 2.275 110 L HA 0.513 4.853 4.340 0.000 0.000 0.288 110 L C 0.083 176.982 176.870 0.048 0.000 1.046 110 L CA -0.628 54.100 54.840 -0.186 0.000 0.805 110 L CB 0.739 42.372 42.059 -0.711 0.000 1.193 110 L HN 0.351 nan 8.230 nan 0.000 0.426 111 K N 4.337 124.897 120.400 0.266 0.000 2.450 111 K HA 0.441 4.761 4.320 0.000 0.000 0.257 111 K C -2.565 174.262 176.600 0.379 0.000 0.953 111 K CA -1.995 54.458 56.287 0.277 0.000 0.844 111 K CB 1.582 34.187 32.500 0.175 0.000 1.103 111 K HN 0.197 nan 8.250 nan 0.000 0.429 112 P HA -0.140 nan 4.420 nan 0.000 0.264 112 P C -0.382 176.953 177.300 0.059 0.000 1.173 112 P CA 0.145 63.350 63.100 0.175 0.000 0.761 112 P CB 0.358 32.128 31.700 0.118 0.000 0.794 113 N N 2.698 121.359 118.700 -0.066 0.000 3.193 113 N HA 0.234 4.974 4.740 0.000 0.000 0.312 113 N C 0.906 176.382 175.510 -0.057 0.000 1.261 113 N CA 0.725 53.728 53.050 -0.078 0.000 1.208 113 N CB -1.054 37.301 38.487 -0.220 0.000 1.471 113 N HN 0.465 nan 8.380 nan 0.000 0.548 114 A N 0.388 123.204 122.820 -0.007 0.000 5.078 114 A HA -0.252 4.068 4.320 0.000 0.000 0.342 114 A C 1.148 178.713 177.584 -0.031 0.000 1.749 114 A CA 1.379 53.415 52.037 -0.002 0.000 0.700 114 A CB -2.118 16.891 19.000 0.015 0.000 1.446 114 A HN 0.710 nan 8.150 nan 0.000 0.395 115 G N -1.276 107.498 108.800 -0.042 0.000 2.539 115 G HA2 0.583 4.543 3.960 0.000 0.000 0.258 115 G HA3 0.583 4.543 3.960 0.000 0.000 0.258 115 G C 0.415 175.253 174.900 -0.103 0.000 1.202 115 G CA 1.562 46.627 45.100 -0.058 0.000 0.851 115 G HN 2.586 nan 8.290 nan 0.000 0.556 116 S N -0.610 115.027 115.700 -0.105 0.000 3.349 116 S HA -0.185 4.285 4.470 0.000 0.000 0.854 116 S C 0.515 174.993 174.600 -0.202 0.000 1.140 116 S CA 0.845 58.958 58.200 -0.146 0.000 1.044 116 S CB -0.252 62.842 63.200 -0.178 0.000 0.716 116 S HN 1.285 nan 8.310 nan 0.000 0.271 117 D N 2.459 122.718 120.400 -0.235 0.000 2.500 117 D HA 0.124 4.765 4.640 0.000 0.000 0.217 117 D C 1.050 177.027 176.300 -0.539 0.000 1.159 117 D CA -0.259 53.522 54.000 -0.364 0.000 0.828 117 D CB -0.082 40.602 40.800 -0.194 0.000 1.039 117 D HN 0.571 nan 8.370 nan 0.000 0.512 118 R N 0.823 121.115 120.500 -0.348 0.000 2.323 118 R HA 0.380 4.720 4.340 0.000 0.000 0.198 118 R C 0.691 176.788 176.300 -0.338 0.000 0.988 118 R CA 0.527 56.485 56.100 -0.237 0.000 1.041 118 R CB 0.343 30.586 30.300 -0.095 0.000 0.926 118 R HN 0.158 nan 8.270 nan 0.000 0.476 119 A N 0.035 122.479 122.820 -0.627 0.000 2.498 119 A HA 0.711 5.031 4.320 0.000 0.000 0.298 119 A C -1.796 175.350 177.584 -0.730 0.000 1.075 119 A CA -0.825 50.861 52.037 -0.585 0.000 0.714 119 A CB 0.944 19.692 19.000 -0.419 0.000 1.299 119 A HN 0.273 nan 8.150 nan 0.000 0.407 120 W N 0.502 121.876 121.300 0.123 0.000 3.033 120 W HA 0.612 5.272 4.660 0.000 0.000 0.336 120 W C -0.123 176.541 176.519 0.242 0.000 1.173 120 W CA -0.877 56.568 57.345 0.166 0.000 1.185 120 W CB 1.635 31.219 29.460 0.207 0.000 1.425 120 W HN 0.765 nan 8.180 nan 0.000 0.536 121 V N 0.069 120.254 119.914 0.451 0.000 3.177 121 V HA 1.003 5.123 4.120 0.000 0.000 0.319 121 V C -1.167 175.257 176.094 0.550 0.000 1.125 121 V CA -1.123 61.387 62.300 0.350 0.000 1.029 121 V CB 1.834 33.783 31.823 0.210 0.000 1.119 121 V HN 1.038 nan 8.190 nan 0.000 0.452 122 W N 0.225 121.588 121.300 0.105 0.000 3.138 122 W HA 0.508 5.168 4.660 0.000 0.000 0.332 122 W C -1.927 174.605 176.519 0.022 0.000 1.090 122 W CA -0.659 56.712 57.345 0.043 0.000 1.091 122 W CB 0.586 30.048 29.460 0.004 0.000 1.445 122 W HN 0.930 nan 8.180 nan 0.000 0.559 123 N N 0.281 119.092 118.700 0.186 0.000 2.430 123 N HA 0.775 5.515 4.740 0.000 0.000 0.298 123 N C -1.413 174.103 175.510 0.010 0.000 1.130 123 N CA -0.454 52.588 53.050 -0.013 0.000 0.894 123 N CB 1.818 40.269 38.487 -0.060 0.000 1.209 123 N HN 0.496 nan 8.380 nan 0.000 0.503 124 T N 1.555 116.037 114.554 -0.120 0.000 2.949 124 T HA 0.211 4.561 4.350 0.000 0.000 0.300 124 T C 0.391 175.044 174.700 -0.079 0.000 0.988 124 T CA -0.545 61.468 62.100 -0.144 0.000 0.993 124 T CB 0.972 69.676 68.868 -0.272 0.000 0.984 124 T HN 0.507 nan 8.240 nan 0.000 0.442 125 H N 1.616 120.724 119.070 0.064 0.000 2.489 125 H HA 0.192 4.748 4.556 0.000 0.000 0.295 125 H C 0.988 176.365 175.328 0.082 0.000 1.082 125 H CA 0.867 56.956 56.048 0.067 0.000 1.295 125 H CB 0.317 30.121 29.762 0.070 0.000 1.380 125 H HN 0.691 nan 8.280 nan 0.000 0.548 126 A N 1.064 124.007 122.820 0.205 0.000 2.541 126 A HA 0.270 4.590 4.320 0.000 0.000 0.285 126 A C -1.269 176.456 177.584 0.235 0.000 1.058 126 A CA -0.761 51.395 52.037 0.198 0.000 0.886 126 A CB 1.247 20.358 19.000 0.185 0.000 1.411 126 A HN 0.108 nan 8.150 nan 0.000 0.403 127 D N 0.584 121.134 120.400 0.250 0.000 2.340 127 D HA 0.662 5.302 4.640 0.000 0.000 0.251 127 D C -0.473 176.049 176.300 0.369 0.000 1.080 127 D CA -0.037 54.164 54.000 0.335 0.000 0.971 127 D CB 0.774 41.753 40.800 0.298 0.000 1.137 127 D HN 0.269 nan 8.370 nan 0.000 0.475 128 F N 1.204 121.213 119.950 0.098 0.000 2.777 128 F HA 0.441 4.968 4.527 0.000 0.000 0.361 128 F C 1.052 176.868 175.800 0.027 0.000 1.254 128 F CA -0.310 57.717 58.000 0.046 0.000 1.181 128 F CB 0.107 39.114 39.000 0.012 0.000 1.082 128 F HN 0.449 nan 8.300 nan 0.000 0.510 129 A N -0.677 122.177 122.820 0.056 0.000 1.969 129 A HA -0.088 4.232 4.320 0.000 0.000 0.218 129 A C 1.477 178.991 177.584 -0.118 0.000 1.169 129 A CA 1.834 53.863 52.037 -0.013 0.000 0.635 129 A CB -0.231 18.785 19.000 0.026 0.000 0.810 129 A HN 0.302 nan 8.150 nan 0.000 0.445 130 D N -0.203 120.094 120.400 -0.172 0.000 2.427 130 D HA 0.180 4.820 4.640 0.000 0.000 0.224 130 D C -0.350 175.714 176.300 -0.392 0.000 1.157 130 D CA 0.022 53.898 54.000 -0.207 0.000 0.828 130 D CB -0.133 40.595 40.800 -0.119 0.000 0.974 130 D HN 0.549 nan 8.370 nan 0.000 0.498 131 E N -0.264 119.468 120.200 -0.780 0.000 2.539 131 E HA -0.227 4.123 4.350 0.000 0.000 0.253 131 E C -0.438 175.513 176.600 -1.083 0.000 1.145 131 E CA 0.324 55.837 56.400 -1.479 0.000 0.738 131 E CB -1.658 27.649 29.700 -0.655 0.000 1.308 131 E HN 0.224 nan 8.360 nan 0.000 0.409 132 C N 0.049 118.963 119.300 -0.643 0.000 2.607 132 C HA 0.306 4.766 4.460 0.000 0.000 0.350 132 C C -2.513 172.586 174.990 0.182 0.000 1.101 132 C CA -1.839 57.146 59.018 -0.055 0.000 1.282 132 C CB 1.080 28.790 27.740 -0.050 0.000 1.825 132 C HN 0.009 nan 8.230 nan 0.000 0.460 133 P HA 0.113 nan 4.420 nan 0.000 0.256 133 P C -0.862 176.553 177.300 0.193 0.000 1.189 133 P CA 0.850 64.146 63.100 0.327 0.000 0.808 133 P CB -0.043 31.795 31.700 0.231 0.000 0.793 134 K N 4.860 125.368 120.400 0.180 0.000 2.427 134 K HA 0.406 4.726 4.320 0.000 0.000 0.252 134 K C -2.791 173.879 176.600 0.117 0.000 0.931 134 K CA -2.360 54.000 56.287 0.122 0.000 0.793 134 K CB 2.059 34.611 32.500 0.088 0.000 1.211 134 K HN 0.078 nan 8.250 nan 0.000 0.426 135 P HA 0.124 nan 4.420 nan 0.000 0.273 135 P C -1.127 176.206 177.300 0.054 0.000 1.319 135 P CA 0.022 63.171 63.100 0.083 0.000 0.885 135 P CB 0.512 32.260 31.700 0.079 0.000 1.015 136 E N 2.378 122.601 120.200 0.039 0.000 2.183 136 E HA 0.474 4.824 4.350 0.000 0.000 0.271 136 E C -1.130 175.434 176.600 -0.060 0.000 0.919 136 E CA -0.712 55.696 56.400 0.013 0.000 0.781 136 E CB 1.050 30.778 29.700 0.046 0.000 1.140 136 E HN 0.254 nan 8.360 nan 0.000 0.402 137 L N 6.043 127.235 121.223 -0.050 0.000 2.335 137 L HA 0.419 4.759 4.340 0.000 0.000 0.268 137 L C -1.162 175.674 176.870 -0.055 0.000 1.037 137 L CA -0.352 54.425 54.840 -0.105 0.000 0.895 137 L CB 0.040 42.037 42.059 -0.104 0.000 1.266 137 L HN 0.524 nan 8.230 nan 0.000 0.439 138 L N 4.025 125.037 121.223 -0.351 0.000 2.642 138 L HA 0.862 5.202 4.340 0.000 0.000 0.229 138 L C 0.119 176.782 176.870 -0.344 0.000 1.179 138 L CA -0.688 53.908 54.840 -0.407 0.000 0.834 138 L CB 0.852 42.333 42.059 -0.963 0.000 1.515 138 L HN 0.654 nan 8.230 nan 0.000 0.512 139 A N 0.963 123.546 122.820 -0.396 0.000 2.549 139 A HA 0.482 4.802 4.320 0.000 0.000 0.306 139 A C -1.413 176.122 177.584 -0.081 0.000 1.053 139 A CA -0.362 51.521 52.037 -0.257 0.000 0.892 139 A CB 0.630 19.221 19.000 -0.681 0.000 1.329 139 A HN 0.579 nan 8.150 nan 0.000 0.388 140 I N 2.223 122.900 120.570 0.177 0.000 2.603 140 I HA 0.809 4.979 4.170 0.000 0.000 0.300 140 I C -0.178 175.833 176.117 -0.176 0.000 1.017 140 I CA -0.958 60.374 61.300 0.054 0.000 1.098 140 I CB 1.408 39.476 38.000 0.113 0.000 1.279 140 I HN 0.813 nan 8.210 nan 0.000 0.437 141 R N 6.280 126.583 120.500 -0.328 0.000 2.561 141 R HA 0.514 4.855 4.340 0.000 0.000 0.297 141 R C -2.085 173.945 176.300 -0.450 0.000 0.969 141 R CA -0.433 55.472 56.100 -0.325 0.000 0.879 141 R CB 1.390 31.554 30.300 -0.227 0.000 1.178 141 R HN 0.515 nan 8.270 nan 0.000 0.445 142 F N 2.716 122.634 119.950 -0.054 0.000 2.497 142 F HA 0.283 4.810 4.527 0.000 0.000 0.331 142 F C 1.285 177.077 175.800 -0.013 0.000 1.060 142 F CA -0.950 57.045 58.000 -0.010 0.000 0.989 142 F CB 0.870 39.895 39.000 0.041 0.000 1.245 142 F HN 0.431 nan 8.300 nan 0.000 0.486 143 L N 1.379 122.731 121.223 0.215 0.000 1.971 143 L HA -0.111 4.229 4.340 0.000 0.000 0.215 143 L C 0.308 177.235 176.870 0.095 0.000 1.072 143 L CA 2.001 56.910 54.840 0.115 0.000 0.758 143 L CB -0.582 41.539 42.059 0.102 0.000 0.889 143 L HN 0.481 nan 8.230 nan 0.000 0.433 144 N N -1.382 117.389 118.700 0.117 0.000 2.314 144 N HA 0.341 5.082 4.740 0.000 0.000 0.304 144 N C 0.767 176.326 175.510 0.082 0.000 1.073 144 N CA 0.368 53.464 53.050 0.077 0.000 0.822 144 N CB 1.717 40.241 38.487 0.062 0.000 1.280 144 N HN 0.217 nan 8.380 nan 0.000 0.489 145 A N 1.755 124.601 122.820 0.044 0.000 1.986 145 A HA -0.254 4.066 4.320 0.000 0.000 0.220 145 A C 1.631 179.260 177.584 0.075 0.000 1.171 145 A CA 1.883 53.939 52.037 0.031 0.000 0.640 145 A CB -0.402 18.598 19.000 -0.001 0.000 0.811 145 A HN 0.784 nan 8.150 nan 0.000 0.451 146 E N 0.208 120.448 120.200 0.067 0.000 2.274 146 E HA -0.096 4.254 4.350 0.000 0.000 0.194 146 E C 1.497 178.138 176.600 0.069 0.000 0.996 146 E CA 1.093 57.536 56.400 0.071 0.000 0.840 146 E CB -0.555 29.176 29.700 0.053 0.000 0.772 146 E HN 0.555 nan 8.360 nan 0.000 0.491 147 N N 0.799 119.533 118.700 0.057 0.000 2.216 147 N HA -0.018 4.723 4.740 0.000 0.000 0.183 147 N C 1.680 177.112 175.510 -0.131 0.000 1.017 147 N CA 1.406 54.457 53.050 0.002 0.000 0.861 147 N CB -0.171 38.335 38.487 0.033 0.000 0.986 147 N HN 0.357 nan 8.380 nan 0.000 0.428 148 A N 1.287 124.116 122.820 0.014 0.000 1.933 148 A HA -0.145 4.175 4.320 0.000 0.000 0.218 148 A C 2.174 180.036 177.584 0.462 0.000 1.175 148 A CA 1.114 53.339 52.037 0.314 0.000 0.628 148 A CB -0.291 18.959 19.000 0.416 0.000 0.814 148 A HN 0.185 nan 8.150 nan 0.000 0.444 149 Q N 0.098 120.077 119.800 0.299 0.000 2.046 149 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 149 Q C 1.923 177.891 176.000 -0.053 0.000 0.975 149 Q CA 1.681 57.565 55.803 0.134 0.000 0.836 149 Q CB -0.438 28.366 28.738 0.111 0.000 0.896 149 Q HN 0.732 nan 8.270 nan 0.000 0.428 150 K N -0.268 120.110 120.400 -0.037 0.000 2.211 150 K HA -0.157 4.163 4.320 0.000 0.000 0.204 150 K C 1.877 178.248 176.600 -0.381 0.000 1.047 150 K CA 1.107 57.338 56.287 -0.092 0.000 0.935 150 K CB -0.199 32.342 32.500 0.069 0.000 0.728 150 K HN 0.087 nan 8.250 nan 0.000 0.452 151 F N 1.976 121.579 119.950 -0.578 0.000 2.123 151 F HA -0.024 4.503 4.527 0.000 0.000 0.289 151 F C 2.254 177.710 175.800 -0.573 0.000 1.099 151 F CA 1.120 58.598 58.000 -0.871 0.000 1.234 151 F CB -0.235 38.377 39.000 -0.646 0.000 1.034 151 F HN -0.253 nan 8.300 nan 0.000 0.479 152 K N -0.326 119.667 120.400 -0.678 0.000 2.074 152 K HA -0.237 4.084 4.320 0.000 0.000 0.209 152 K C 2.258 178.521 176.600 -0.563 0.000 1.048 152 K CA 1.990 57.759 56.287 -0.865 0.000 0.926 152 K CB -0.712 31.145 32.500 -1.071 0.000 0.713 152 K HN 0.409 nan 8.250 nan 0.000 0.444 153 T N 0.432 114.735 114.554 -0.419 0.000 2.622 153 T HA -0.178 4.172 4.350 0.000 0.000 0.266 153 T C 1.855 176.359 174.700 -0.327 0.000 1.047 153 T CA 2.050 63.970 62.100 -0.300 0.000 1.159 153 T CB -0.135 68.609 68.868 -0.207 0.000 0.863 153 T HN 0.170 nan 8.240 nan 0.000 0.422 154 K N -0.227 119.920 120.400 -0.421 0.000 2.211 154 K HA 0.086 4.406 4.320 0.000 0.000 0.203 154 K C 1.781 178.130 176.600 -0.418 0.000 1.050 154 K CA 0.971 57.022 56.287 -0.393 0.000 0.945 154 K CB -0.618 31.578 32.500 -0.507 0.000 0.732 154 K HN 0.504 nan 8.250 nan 0.000 0.451 155 F N 0.599 120.113 119.950 -0.726 0.000 2.234 155 F HA -0.043 4.484 4.527 0.000 0.000 0.296 155 F C 2.072 177.586 175.800 -0.477 0.000 1.089 155 F CA 1.169 58.743 58.000 -0.710 0.000 1.343 155 F CB 0.057 38.375 39.000 -1.137 0.000 1.040 155 F HN 0.045 nan 8.300 nan 0.000 0.498 156 E N 0.978 121.005 120.200 -0.287 0.000 2.028 156 E HA -0.224 4.126 4.350 0.000 0.000 0.190 156 E C 2.066 178.519 176.600 -0.245 0.000 0.984 156 E CA 1.834 58.093 56.400 -0.234 0.000 0.800 156 E CB -0.526 29.054 29.700 -0.199 0.000 0.758 156 E HN 0.641 nan 8.360 nan 0.000 0.448 157 E N -0.610 119.455 120.200 -0.225 0.000 2.401 157 E HA -0.170 4.181 4.350 0.000 0.000 0.199 157 E C 2.023 178.504 176.600 -0.199 0.000 1.023 157 E CA 0.991 57.283 56.400 -0.179 0.000 0.859 157 E CB -0.451 29.161 29.700 -0.147 0.000 0.780 157 E HN 0.279 nan 8.360 nan 0.000 0.523 158 C N 0.922 120.051 119.300 -0.284 0.000 2.507 158 C HA 0.127 4.588 4.460 0.000 0.000 0.280 158 C C 2.854 177.638 174.990 -0.344 0.000 1.345 158 C CA 0.595 59.427 59.018 -0.309 0.000 1.736 158 C CB -0.835 26.659 27.740 -0.410 0.000 2.060 158 C HN 0.533 nan 8.230 nan 0.000 0.498 159 R N 1.139 121.380 120.500 -0.433 0.000 2.075 159 R HA -0.129 4.211 4.340 0.000 0.000 0.232 159 R C 2.312 178.490 176.300 -0.203 0.000 1.126 159 R CA 1.814 57.702 56.100 -0.353 0.000 0.963 159 R CB -0.542 29.561 30.300 -0.327 0.000 0.858 159 R HN 0.551 nan 8.270 nan 0.000 0.435 160 K N 1.021 121.313 120.400 -0.178 0.000 1.987 160 K HA -0.247 4.073 4.320 0.000 0.000 0.216 160 K C 1.920 178.456 176.600 -0.107 0.000 1.051 160 K CA 2.221 58.434 56.287 -0.123 0.000 0.942 160 K CB -0.299 32.133 32.500 -0.114 0.000 0.722 160 K HN 0.246 nan 8.250 nan 0.000 0.444 161 E N 0.087 120.219 120.200 -0.113 0.000 2.339 161 E HA -0.207 4.143 4.350 0.000 0.000 0.201 161 E C 1.709 178.258 176.600 -0.085 0.000 1.015 161 E CA 1.251 57.596 56.400 -0.091 0.000 0.841 161 E CB -0.038 29.608 29.700 -0.090 0.000 0.754 161 E HN 0.474 nan 8.360 nan 0.000 0.508 162 I N -0.571 119.939 120.570 -0.100 0.000 2.731 162 I HA -0.083 4.088 4.170 0.000 0.000 0.260 162 I C 2.412 178.487 176.117 -0.071 0.000 1.138 162 I CA 0.367 61.614 61.300 -0.088 0.000 1.461 162 I CB -0.155 37.784 38.000 -0.102 0.000 1.128 162 I HN 0.076 nan 8.210 nan 0.000 0.438 163 E N 1.761 121.919 120.200 -0.070 0.000 2.047 163 E HA -0.219 4.131 4.350 0.000 0.000 0.191 163 E C 1.942 178.514 176.600 -0.046 0.000 0.987 163 E CA 1.231 57.600 56.400 -0.051 0.000 0.799 163 E CB 0.132 29.803 29.700 -0.048 0.000 0.752 163 E HN 0.410 nan 8.360 nan 0.000 0.449 164 E N 0.585 120.755 120.200 -0.050 0.000 2.118 164 E HA -0.243 4.107 4.350 0.000 0.000 0.195 164 E C 2.105 178.679 176.600 -0.042 0.000 0.992 164 E CA 0.658 57.032 56.400 -0.043 0.000 0.804 164 E CB -0.163 29.509 29.700 -0.045 0.000 0.741 164 E HN 0.185 nan 8.360 nan 0.000 0.458 165 R N 1.667 122.138 120.500 -0.048 0.000 2.326 165 R HA -0.178 4.162 4.340 0.000 0.000 0.216 165 R C 0.895 177.170 176.300 -0.042 0.000 1.064 165 R CA 1.864 57.936 56.100 -0.047 0.000 0.827 165 R CB -0.570 29.696 30.300 -0.056 0.000 0.809 165 R HN 0.080 nan 8.270 nan 0.000 0.430 166 E N 2.704 122.878 120.200 -0.042 0.000 2.415 166 E HA -0.008 4.343 4.350 0.000 0.000 0.263 166 E C -0.452 176.130 176.600 -0.030 0.000 0.995 166 E CA 0.078 56.456 56.400 -0.036 0.000 0.915 166 E CB 0.525 30.203 29.700 -0.036 0.000 0.951 166 E HN 0.230 nan 8.360 nan 0.000 0.449 167 K N 0.000 120.384 120.400 -0.027 0.000 2.780 167 K HA 0.000 4.320 4.320 0.000 0.000 0.191 167 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 167 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543