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 1k5d_1_K 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 0.000 175.560 175.510 0.084 0.000 1.280 22 N CA 0.000 53.085 53.050 0.059 0.000 0.885 22 N CB 0.000 38.514 38.487 0.046 0.000 1.341 23 H N 0.566 119.636 119.070 -0.001 0.000 2.357 23 H HA 0.104 4.660 4.556 -0.001 0.000 0.301 23 H C -0.646 174.685 175.328 0.005 0.000 1.082 23 H CA 2.217 58.265 56.048 -0.000 0.000 1.342 23 H CB 0.220 29.978 29.762 -0.006 0.000 1.389 23 H HN 0.565 nan 8.280 nan 0.000 0.511 24 D N -0.696 119.699 120.400 -0.008 0.000 2.329 24 D HA 0.159 4.798 4.640 -0.001 0.000 0.217 24 D C -2.846 173.443 176.300 -0.019 0.000 1.317 24 D CA -0.940 53.029 54.000 -0.051 0.000 0.928 24 D CB 0.358 41.090 40.800 -0.112 0.000 1.544 24 D HN 0.038 nan 8.370 nan 0.000 0.499 25 P HA 0.230 nan 4.420 nan 0.000 0.266 25 P C -0.907 176.239 177.300 -0.256 0.000 1.195 25 P CA -0.041 62.981 63.100 -0.130 0.000 0.768 25 P CB 0.648 32.386 31.700 0.062 0.000 0.838 26 Q N 1.742 121.223 119.800 -0.531 0.000 2.312 26 Q HA 0.680 5.019 4.340 -0.001 0.000 0.263 26 Q C -1.345 174.211 176.000 -0.740 0.000 0.995 26 Q CA -0.130 55.433 55.803 -0.400 0.000 0.853 26 Q CB 0.698 29.311 28.738 -0.208 0.000 1.300 26 Q HN 0.286 nan 8.270 nan 0.000 0.448 27 F N -0.173 119.776 119.950 -0.002 0.000 2.643 27 F HA 0.385 4.912 4.527 -0.000 0.000 0.314 27 F C -0.281 175.517 175.800 -0.002 0.000 1.096 27 F CA -1.137 56.861 58.000 -0.002 0.000 0.953 27 F CB 1.424 40.422 39.000 -0.004 0.000 1.345 27 F HN 0.441 nan 8.300 nan 0.000 0.468 28 E N 1.044 121.359 120.200 0.192 0.000 2.227 28 E HA 0.555 4.904 4.350 -0.001 0.000 0.282 28 E C -2.726 173.933 176.600 0.097 0.000 1.015 28 E CA -1.919 54.544 56.400 0.105 0.000 0.823 28 E CB 0.545 30.287 29.700 0.070 0.000 1.081 28 E HN 0.213 nan 8.360 nan 0.000 0.396 29 P HA 0.021 nan 4.420 nan 0.000 0.267 29 P C -0.081 177.236 177.300 0.027 0.000 1.200 29 P CA 0.002 63.127 63.100 0.041 0.000 0.772 29 P CB 0.629 32.347 31.700 0.030 0.000 0.855 30 I N 0.636 121.212 120.570 0.011 0.000 3.228 30 I HA 0.014 4.184 4.170 -0.001 0.000 0.279 30 I C 0.611 176.729 176.117 0.001 0.000 1.221 30 I CA 0.421 61.723 61.300 0.004 0.000 1.458 30 I CB 0.250 38.244 38.000 -0.010 0.000 1.105 30 I HN 0.155 nan 8.210 nan 0.000 0.445 31 V N -3.360 116.555 119.914 0.001 0.000 3.159 31 V HA 0.539 4.659 4.120 -0.001 0.000 0.308 31 V C -0.607 175.488 176.094 0.003 0.000 1.190 31 V CA -0.795 61.505 62.300 0.000 0.000 1.037 31 V CB 1.846 33.666 31.823 -0.004 0.000 1.060 31 V HN -0.067 nan 8.190 nan 0.000 0.437 32 S N 1.496 117.197 115.700 0.002 0.000 2.640 32 S HA 0.786 5.256 4.470 -0.001 0.000 0.320 32 S C -1.006 173.595 174.600 0.002 0.000 1.097 32 S CA -0.535 57.667 58.200 0.003 0.000 1.092 32 S CB 0.211 63.414 63.200 0.005 0.000 0.988 32 S HN 0.702 nan 8.310 nan 0.000 0.470 33 L N 5.377 126.601 121.223 0.001 0.000 2.333 33 L HA 0.539 4.879 4.340 -0.001 0.000 0.280 33 L C -2.034 174.837 176.870 0.001 0.000 1.004 33 L CA -1.900 52.940 54.840 -0.000 0.000 0.820 33 L CB 1.329 43.387 42.059 -0.002 0.000 1.247 33 L HN 0.480 nan 8.230 nan 0.000 0.416 34 P HA 0.111 nan 4.420 nan 0.000 0.272 34 P C -0.483 176.818 177.300 0.001 0.000 1.223 34 P CA -0.494 62.607 63.100 0.002 0.000 0.784 34 P CB 0.567 32.268 31.700 0.002 0.000 0.923 35 E N 1.487 121.688 120.200 0.002 0.000 2.442 35 E HA 0.025 4.374 4.350 -0.001 0.000 0.262 35 E C -0.515 176.085 176.600 0.001 0.000 1.004 35 E CA 0.470 56.870 56.400 0.001 0.000 0.928 35 E CB 0.314 30.015 29.700 0.002 0.000 0.937 35 E HN 0.342 nan 8.360 nan 0.000 0.446 36 Q N 2.314 122.114 119.800 0.001 0.000 2.416 36 Q HA 0.302 4.642 4.340 -0.001 0.000 0.281 36 Q C -1.311 174.690 176.000 0.001 0.000 1.067 36 Q CA -0.690 55.114 55.803 0.001 0.000 0.809 36 Q CB 1.397 30.136 28.738 0.001 0.000 1.418 36 Q HN 0.594 nan 8.270 nan 0.000 0.411 37 E N 3.478 123.679 120.200 0.003 0.000 2.102 37 E HA 0.309 4.658 4.350 -0.001 0.000 0.263 37 E C -0.567 176.035 176.600 0.003 0.000 0.894 37 E CA -0.392 56.010 56.400 0.003 0.000 0.746 37 E CB 1.060 30.762 29.700 0.004 0.000 1.129 37 E HN 0.503 nan 8.360 nan 0.000 0.416 38 I N -0.160 120.411 120.570 0.002 0.000 2.440 38 I HA 0.390 4.559 4.170 -0.001 0.000 0.294 38 I C -0.172 175.947 176.117 0.004 0.000 0.995 38 I CA -0.854 60.448 61.300 0.003 0.000 1.306 38 I CB 0.947 38.948 38.000 0.001 0.000 1.407 38 I HN 0.022 nan 8.210 nan 0.000 0.501 39 K N 4.066 124.469 120.400 0.005 0.000 2.118 39 K HA 0.293 4.613 4.320 -0.001 0.000 0.267 39 K C 0.593 177.196 176.600 0.005 0.000 0.991 39 K CA -0.559 55.732 56.287 0.006 0.000 0.916 39 K CB 1.632 34.137 32.500 0.008 0.000 1.041 39 K HN 0.697 nan 8.250 nan 0.000 0.455 40 T N 1.032 115.589 114.554 0.004 0.000 3.043 40 T HA -0.015 4.335 4.350 -0.001 0.000 0.263 40 T C 0.368 175.069 174.700 0.000 0.000 1.094 40 T CA -0.007 62.094 62.100 0.002 0.000 1.127 40 T CB -0.100 68.769 68.868 0.001 0.000 0.905 40 T HN 0.433 nan 8.240 nan 0.000 0.490 41 L N 0.989 122.212 121.223 -0.000 0.000 3.608 41 L HA -0.149 4.190 4.340 -0.001 0.000 0.422 41 L C 0.755 177.612 176.870 -0.021 0.000 1.260 41 L CA 0.859 55.694 54.840 -0.008 0.000 0.889 41 L CB -1.787 40.271 42.059 -0.001 0.000 1.821 41 L HN 0.450 nan 8.230 nan 0.000 0.884 42 E N -1.914 118.278 120.200 -0.013 0.000 2.948 42 E HA 0.127 4.476 4.350 -0.001 0.000 0.186 42 E C 1.108 177.709 176.600 0.002 0.000 0.951 42 E CA 0.159 56.551 56.400 -0.013 0.000 1.308 42 E CB 0.505 30.202 29.700 -0.005 0.000 1.037 42 E HN 0.449 nan 8.360 nan 0.000 0.469 43 E N 0.280 120.484 120.200 0.007 0.000 2.122 43 E HA -0.055 4.294 4.350 -0.001 0.000 0.190 43 E C 0.486 177.110 176.600 0.040 0.000 0.977 43 E CA 0.910 57.323 56.400 0.021 0.000 0.820 43 E CB 0.200 29.913 29.700 0.021 0.000 0.770 43 E HN 0.165 nan 8.360 nan 0.000 0.462 44 D N 1.445 121.875 120.400 0.050 0.000 2.323 44 D HA -0.034 4.606 4.640 -0.001 0.000 0.239 44 D C 0.662 177.047 176.300 0.142 0.000 1.129 44 D CA 0.114 54.187 54.000 0.121 0.000 0.865 44 D CB -0.486 40.436 40.800 0.203 0.000 0.913 44 D HN 0.419 nan 8.370 nan 0.000 0.517 45 E N 0.454 120.695 120.200 0.068 0.000 4.507 45 E HA -0.192 4.158 4.350 -0.001 0.000 0.582 45 E C 0.702 177.352 176.600 0.083 0.000 1.208 45 E CA 0.454 56.889 56.400 0.058 0.000 3.975 45 E CB 0.338 30.060 29.700 0.037 0.000 1.535 45 E HN -0.059 nan 8.360 nan 0.000 0.296 46 E N -0.604 119.632 120.200 0.060 0.000 2.317 46 E HA -0.041 4.309 4.350 -0.001 0.000 0.291 46 E C -1.026 175.603 176.600 0.049 0.000 1.067 46 E CA 0.621 57.055 56.400 0.057 0.000 2.215 46 E CB -0.271 29.468 29.700 0.065 0.000 2.290 46 E HN 0.608 nan 8.360 nan 0.000 1.171 47 E N 1.095 121.329 120.200 0.055 0.000 4.670 47 E HA -0.137 4.212 4.350 -0.001 0.000 0.176 47 E C 0.321 176.967 176.600 0.076 0.000 1.332 47 E CA 0.549 56.985 56.400 0.061 0.000 1.078 47 E CB -1.351 28.373 29.700 0.041 0.000 1.040 47 E HN 0.294 nan 8.360 nan 0.000 0.376 48 L N 2.399 123.684 121.223 0.102 0.000 2.209 48 L HA 0.283 4.622 4.340 -0.001 0.000 0.207 48 L C 0.976 177.987 176.870 0.235 0.000 1.094 48 L CA 0.647 55.560 54.840 0.122 0.000 0.790 48 L CB 0.094 42.204 42.059 0.085 0.000 0.932 48 L HN 0.326 nan 8.230 nan 0.000 0.447 49 F N 0.615 120.600 119.950 0.058 0.000 2.591 49 F HA 0.573 5.099 4.527 -0.001 0.000 0.309 49 F C -0.763 175.110 175.800 0.122 0.000 1.098 49 F CA -1.228 56.831 58.000 0.097 0.000 0.937 49 F CB 1.627 40.709 39.000 0.137 0.000 1.250 49 F HN -0.286 nan 8.300 nan 0.000 0.447 50 K N 7.079 127.086 120.400 -0.656 0.000 2.553 50 K HA 0.680 5.000 4.320 -0.001 0.000 0.250 50 K C -2.047 174.165 176.600 -0.646 0.000 0.953 50 K CA -0.688 55.317 56.287 -0.471 0.000 0.800 50 K CB 1.877 34.261 32.500 -0.193 0.000 1.243 50 K HN 0.928 nan 8.250 nan 0.000 0.435 51 M N 3.376 122.730 119.600 -0.410 0.000 2.449 51 M HA 0.287 4.767 4.480 -0.001 0.000 0.291 51 M C -1.551 174.754 176.300 0.008 0.000 1.148 51 M CA -0.729 54.458 55.300 -0.188 0.000 0.925 51 M CB 1.647 34.134 32.600 -0.188 0.000 1.767 51 M HN 0.727 nan 8.290 nan 0.000 0.503 52 R N 3.323 123.837 120.500 0.025 0.000 2.698 52 R HA 0.755 5.094 4.340 -0.001 0.000 0.266 52 R C -1.319 174.966 176.300 -0.025 0.000 1.026 52 R CA 1.169 57.270 56.100 0.001 0.000 1.102 52 R CB 0.547 30.850 30.300 0.006 0.000 0.978 52 R HN 0.872 nan 8.270 nan 0.000 0.436 53 A N 2.756 125.486 122.820 -0.149 0.000 2.490 53 A HA 0.432 4.752 4.320 -0.001 0.000 0.292 53 A C -1.669 175.755 177.584 -0.266 0.000 1.047 53 A CA -0.800 51.028 52.037 -0.347 0.000 0.632 53 A CB 0.861 19.388 19.000 -0.788 0.000 1.323 53 A HN 0.740 nan 8.150 nan 0.000 0.448 54 K N 0.692 120.922 120.400 -0.282 0.000 2.376 54 K HA 0.662 4.982 4.320 -0.001 0.000 0.257 54 K C -1.656 174.817 176.600 -0.213 0.000 0.939 54 K CA -0.584 55.564 56.287 -0.233 0.000 0.809 54 K CB 1.376 33.767 32.500 -0.182 0.000 1.121 54 K HN 0.700 nan 8.250 nan 0.000 0.425 55 L N 4.388 125.456 121.223 -0.258 0.000 2.344 55 L HA 0.605 4.944 4.340 -0.001 0.000 0.272 55 L C -1.585 175.106 176.870 -0.298 0.000 1.035 55 L CA -0.071 54.694 54.840 -0.125 0.000 0.807 55 L CB 0.830 42.863 42.059 -0.043 0.000 1.237 55 L HN 0.601 nan 8.230 nan 0.000 0.442 56 F N 3.215 123.137 119.950 -0.047 0.000 2.556 56 F HA 0.601 5.128 4.527 -0.001 0.000 0.314 56 F C 0.127 176.067 175.800 0.233 0.000 1.106 56 F CA -0.755 57.283 58.000 0.064 0.000 0.911 56 F CB 1.505 40.487 39.000 -0.030 0.000 1.190 56 F HN 0.298 nan 8.300 nan 0.000 0.448 57 R N 1.580 122.338 120.500 0.430 0.000 2.573 57 R HA 0.486 4.826 4.340 -0.001 0.000 0.272 57 R C -1.577 174.950 176.300 0.379 0.000 1.009 57 R CA -0.740 55.543 56.100 0.305 0.000 1.059 57 R CB 1.697 32.073 30.300 0.127 0.000 1.112 57 R HN 0.660 nan 8.270 nan 0.000 0.517 58 F N 1.415 121.333 119.950 -0.053 0.000 2.458 58 F HA 0.391 4.918 4.527 -0.001 0.000 0.336 58 F C 0.798 176.401 175.800 -0.328 0.000 1.114 58 F CA 0.336 58.033 58.000 -0.505 0.000 0.987 58 F CB 1.302 39.704 39.000 -0.998 0.000 1.130 58 F HN 0.882 nan 8.300 nan 0.000 0.458 59 A N 3.281 125.433 122.820 -1.114 0.000 5.393 59 A HA -0.089 4.230 4.320 -0.001 0.000 0.664 59 A C 0.869 178.305 177.584 -0.247 0.000 1.527 59 A CA 2.276 53.907 52.037 -0.678 0.000 2.095 59 A CB -1.735 16.783 19.000 -0.803 0.000 1.597 59 A HN 1.848 nan 8.150 nan 0.000 0.761 60 S N -4.117 111.503 115.700 -0.134 0.000 3.559 60 S HA 0.159 4.629 4.470 -0.001 0.000 0.281 60 S C -0.049 174.529 174.600 -0.036 0.000 1.212 60 S CA 1.050 59.219 58.200 -0.051 0.000 1.782 60 S CB -0.757 62.407 63.200 -0.059 0.000 1.394 60 S HN 1.640 nan 8.310 nan 0.000 0.285 61 E N 1.276 121.456 120.200 -0.032 0.000 2.359 61 E HA 0.346 4.696 4.350 -0.001 0.000 0.187 61 E C 0.725 177.304 176.600 -0.036 0.000 1.081 61 E CA 0.513 56.899 56.400 -0.024 0.000 0.929 61 E CB -0.557 29.133 29.700 -0.016 0.000 1.086 61 E HN 0.415 nan 8.360 nan 0.000 0.462 62 N N 0.864 119.530 118.700 -0.057 0.000 2.354 62 N HA -0.043 4.696 4.740 -0.001 0.000 0.179 62 N C 0.019 175.495 175.510 -0.056 0.000 1.021 62 N CA 1.010 54.022 53.050 -0.065 0.000 0.887 62 N CB 0.207 38.635 38.487 -0.098 0.000 0.974 62 N HN 0.148 nan 8.380 nan 0.000 0.437 63 D N -2.329 118.040 120.400 -0.052 0.000 2.946 63 D HA -0.122 4.517 4.640 -0.001 0.000 0.202 63 D C -1.148 175.123 176.300 -0.049 0.000 1.068 63 D CA 0.703 54.681 54.000 -0.036 0.000 1.011 63 D CB -0.631 40.153 40.800 -0.026 0.000 1.105 63 D HN 0.090 nan 8.370 nan 0.000 0.425 64 L N -0.122 121.052 121.223 -0.081 0.000 2.599 64 L HA 0.389 4.728 4.340 -0.001 0.000 0.241 64 L C -2.199 174.566 176.870 -0.174 0.000 1.207 64 L CA -1.785 52.997 54.840 -0.096 0.000 0.987 64 L CB -0.377 41.630 42.059 -0.086 0.000 1.318 64 L HN -0.223 nan 8.230 nan 0.000 0.458 65 P HA -0.004 nan 4.420 nan 0.000 0.249 65 P C -0.166 176.827 177.300 -0.511 0.000 1.140 65 P CA 1.109 64.004 63.100 -0.341 0.000 0.803 65 P CB 0.394 32.099 31.700 0.009 0.000 0.745 66 E N 1.651 121.339 120.200 -0.852 0.000 2.413 66 E HA 0.317 4.666 4.350 -0.001 0.000 0.277 66 E C -1.169 174.985 176.600 -0.745 0.000 0.958 66 E CA -0.690 55.358 56.400 -0.587 0.000 0.779 66 E CB 1.317 30.856 29.700 -0.268 0.000 1.278 66 E HN 0.294 nan 8.360 nan 0.000 0.456 67 W N 2.122 123.277 121.300 -0.242 0.000 2.308 67 W HA 0.327 4.986 4.660 -0.001 0.000 0.311 67 W C 0.024 176.582 176.519 0.065 0.000 1.088 67 W CA -0.472 56.834 57.345 -0.065 0.000 1.309 67 W CB 0.889 30.348 29.460 -0.001 0.000 1.229 67 W HN 0.029 nan 8.180 nan 0.000 0.427 68 K N 2.796 123.366 120.400 0.283 0.000 2.159 68 K HA 0.234 4.553 4.320 -0.001 0.000 0.266 68 K C 0.013 176.727 176.600 0.190 0.000 0.975 68 K CA -0.849 55.543 56.287 0.176 0.000 0.865 68 K CB 1.475 34.001 32.500 0.043 0.000 1.087 68 K HN 0.393 nan 8.250 nan 0.000 0.446 69 E N 1.586 121.797 120.200 0.018 0.000 2.413 69 E HA -0.056 4.293 4.350 -0.001 0.000 0.263 69 E C 0.588 177.079 176.600 -0.182 0.000 1.015 69 E CA 0.179 56.403 56.400 -0.293 0.000 0.916 69 E CB 0.840 30.349 29.700 -0.317 0.000 0.947 69 E HN 0.302 nan 8.360 nan 0.000 0.440 70 R N 1.055 121.418 120.500 -0.229 0.000 2.394 70 R HA 0.216 4.556 4.340 -0.001 0.000 0.220 70 R C -0.307 175.917 176.300 -0.127 0.000 0.887 70 R CA 0.600 56.633 56.100 -0.113 0.000 1.034 70 R CB 1.146 31.423 30.300 -0.038 0.000 1.179 70 R HN 0.620 nan 8.270 nan 0.000 0.561 71 G N -1.434 107.246 108.800 -0.199 0.000 2.358 71 G HA2 0.200 4.159 3.960 -0.001 0.000 0.303 71 G HA3 0.200 4.159 3.960 -0.001 0.000 0.303 71 G C -1.485 173.303 174.900 -0.187 0.000 1.537 71 G CA -0.687 44.319 45.100 -0.157 0.000 0.928 71 G HN -0.081 nan 8.290 nan 0.000 0.656 72 T N 0.377 114.844 114.554 -0.146 0.000 2.840 72 T HA 0.868 5.217 4.350 -0.001 0.000 0.287 72 T C 0.522 175.164 174.700 -0.097 0.000 0.991 72 T CA 0.580 62.597 62.100 -0.138 0.000 0.964 72 T CB 1.270 70.061 68.868 -0.129 0.000 0.954 72 T HN 1.955 nan 8.240 nan 0.000 0.438 73 G N 2.298 111.042 108.800 -0.094 0.000 2.356 73 G HA2 0.372 4.331 3.960 -0.001 0.000 0.281 73 G HA3 0.372 4.331 3.960 -0.001 0.000 0.281 73 G C -2.097 172.765 174.900 -0.063 0.000 1.246 73 G CA -0.757 44.303 45.100 -0.067 0.000 0.889 73 G HN 0.464 nan 8.290 nan 0.000 0.486 74 D N 1.042 121.416 120.400 -0.043 0.000 2.280 74 D HA 0.486 5.126 4.640 -0.001 0.000 0.243 74 D C 0.587 176.878 176.300 -0.016 0.000 1.129 74 D CA 0.021 53.998 54.000 -0.037 0.000 0.848 74 D CB 1.697 42.474 40.800 -0.039 0.000 1.107 74 D HN 0.325 nan 8.370 nan 0.000 0.471 75 V N 2.426 122.343 119.914 0.004 0.000 2.686 75 V HA 0.437 4.556 4.120 -0.001 0.000 0.295 75 V C 0.477 176.632 176.094 0.103 0.000 1.057 75 V CA -0.484 61.864 62.300 0.079 0.000 1.012 75 V CB 1.061 32.962 31.823 0.130 0.000 1.006 75 V HN 0.331 nan 8.190 nan 0.000 0.477 76 K N 3.346 123.839 120.400 0.154 0.000 2.523 76 K HA 0.650 4.970 4.320 -0.001 0.000 0.257 76 K C -1.692 175.033 176.600 0.208 0.000 0.932 76 K CA -0.737 55.640 56.287 0.150 0.000 0.812 76 K CB 2.631 35.168 32.500 0.062 0.000 1.326 76 K HN 0.467 nan 8.250 nan 0.000 0.433 77 L N 3.829 125.200 121.223 0.245 0.000 2.317 77 L HA 0.600 4.939 4.340 -0.001 0.000 0.281 77 L C -0.881 176.055 176.870 0.110 0.000 1.024 77 L CA -0.869 54.079 54.840 0.181 0.000 0.810 77 L CB 0.915 43.095 42.059 0.201 0.000 1.240 77 L HN 0.358 nan 8.230 nan 0.000 0.427 78 L N 3.619 124.884 121.223 0.070 0.000 2.436 78 L HA 0.554 4.894 4.340 -0.001 0.000 0.268 78 L C -0.684 176.225 176.870 0.064 0.000 0.974 78 L CA -0.613 54.263 54.840 0.061 0.000 0.826 78 L CB 2.369 44.456 42.059 0.046 0.000 1.291 78 L HN 0.488 nan 8.230 nan 0.000 0.406 79 K N 1.623 122.065 120.400 0.070 0.000 2.259 79 K HA 0.407 4.726 4.320 -0.001 0.000 0.252 79 K C -1.013 175.674 176.600 0.145 0.000 0.936 79 K CA -0.646 55.693 56.287 0.085 0.000 0.810 79 K CB 1.579 34.107 32.500 0.047 0.000 1.143 79 K HN 0.683 nan 8.250 nan 0.000 0.427 80 H N 2.827 121.920 119.070 0.038 0.000 2.582 80 H HA 0.093 4.649 4.556 -0.001 0.000 0.345 80 H C 0.362 175.701 175.328 0.018 0.000 1.104 80 H CA -0.090 55.979 56.048 0.035 0.000 1.390 80 H CB 1.229 31.019 29.762 0.047 0.000 1.461 80 H HN 0.623 nan 8.280 nan 0.000 0.551 81 K N 2.325 122.761 120.400 0.060 0.000 2.044 81 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 81 K C 1.624 178.054 176.600 -0.283 0.000 1.049 81 K CA 0.750 56.986 56.287 -0.086 0.000 0.945 81 K CB 0.277 32.773 32.500 -0.006 0.000 0.724 81 K HN 0.621 nan 8.250 nan 0.000 0.440 82 E N 1.321 121.123 120.200 -0.663 0.000 2.338 82 E HA -0.047 4.303 4.350 -0.001 0.000 0.197 82 E C 0.442 176.799 176.600 -0.405 0.000 1.007 82 E CA 1.131 57.211 56.400 -0.533 0.000 0.849 82 E CB 0.105 29.466 29.700 -0.565 0.000 0.774 82 E HN 0.297 nan 8.360 nan 0.000 0.506 83 K N -2.061 118.078 120.400 -0.435 0.000 1.961 83 K HA 0.534 4.853 4.320 -0.001 0.000 0.247 83 K C 0.957 177.518 176.600 -0.065 0.000 0.976 83 K CA -0.135 56.063 56.287 -0.148 0.000 0.828 83 K CB 0.935 33.424 32.500 -0.019 0.000 1.585 83 K HN -0.052 nan 8.250 nan 0.000 0.537 84 G N -0.174 108.613 108.800 -0.021 0.000 2.833 84 G HA2 0.254 4.213 3.960 -0.001 0.000 0.214 84 G HA3 0.254 4.213 3.960 -0.001 0.000 0.214 84 G C 0.184 175.089 174.900 0.008 0.000 1.075 84 G CA 0.163 45.255 45.100 -0.014 0.000 0.799 84 G HN 0.602 nan 8.290 nan 0.000 0.541 85 A N 0.463 123.291 122.820 0.015 0.000 2.616 85 A HA 0.347 4.666 4.320 -0.001 0.000 0.234 85 A C -0.088 177.557 177.584 0.101 0.000 1.024 85 A CA 0.704 52.745 52.037 0.006 0.000 0.758 85 A CB -0.150 18.851 19.000 0.002 0.000 0.939 85 A HN 0.344 nan 8.150 nan 0.000 0.510 86 I N 2.210 122.840 120.570 0.101 0.000 2.608 86 I HA 0.617 4.786 4.170 -0.001 0.000 0.295 86 I C 0.260 176.480 176.117 0.172 0.000 1.049 86 I CA -0.700 60.655 61.300 0.093 0.000 1.063 86 I CB 2.203 40.193 38.000 -0.017 0.000 1.248 86 I HN 0.990 nan 8.210 nan 0.000 0.424 87 R N 5.189 125.757 120.500 0.113 0.000 2.817 87 R HA 0.742 5.081 4.340 -0.001 0.000 0.268 87 R C -1.992 174.312 176.300 0.008 0.000 1.027 87 R CA -0.961 55.181 56.100 0.070 0.000 0.928 87 R CB 2.088 32.376 30.300 -0.021 0.000 1.228 87 R HN 0.550 nan 8.270 nan 0.000 0.469 88 L N 1.915 123.099 121.223 -0.065 0.000 2.309 88 L HA 0.594 4.933 4.340 -0.001 0.000 0.282 88 L C -1.491 175.334 176.870 -0.074 0.000 1.036 88 L CA -1.240 53.585 54.840 -0.025 0.000 0.806 88 L CB 1.624 43.672 42.059 -0.018 0.000 1.220 88 L HN 0.657 nan 8.230 nan 0.000 0.429 89 L N 5.942 127.180 121.223 0.024 0.000 2.470 89 L HA 0.597 4.936 4.340 -0.001 0.000 0.268 89 L C -1.219 175.679 176.870 0.047 0.000 0.964 89 L CA -0.091 54.760 54.840 0.018 0.000 0.839 89 L CB 1.761 43.826 42.059 0.009 0.000 1.276 89 L HN 0.747 nan 8.230 nan 0.000 0.403 90 M N 4.430 124.056 119.600 0.043 0.000 2.457 90 M HA 0.637 5.117 4.480 -0.001 0.000 0.300 90 M C -1.463 174.844 176.300 0.012 0.000 1.141 90 M CA -0.510 54.809 55.300 0.033 0.000 0.901 90 M CB 2.181 34.809 32.600 0.048 0.000 1.687 90 M HN 0.653 nan 8.290 nan 0.000 0.449 91 R N 2.732 123.229 120.500 -0.005 0.000 2.686 91 R HA 0.562 4.901 4.340 -0.001 0.000 0.286 91 R C -1.040 175.243 176.300 -0.028 0.000 0.969 91 R CA -0.950 55.141 56.100 -0.015 0.000 0.898 91 R CB 2.398 32.690 30.300 -0.013 0.000 1.183 91 R HN 0.707 nan 8.270 nan 0.000 0.456 92 R N 1.272 121.752 120.500 -0.034 0.000 2.594 92 R HA 0.095 4.435 4.340 -0.001 0.000 0.272 92 R C -0.397 175.878 176.300 -0.040 0.000 1.074 92 R CA -0.548 55.525 56.100 -0.045 0.000 1.105 92 R CB 0.377 30.647 30.300 -0.049 0.000 1.008 92 R HN 0.458 nan 8.270 nan 0.000 0.472 93 D N 1.861 122.234 120.400 -0.045 0.000 2.368 93 D HA 0.009 4.648 4.640 -0.001 0.000 0.240 93 D C 0.973 177.252 176.300 -0.034 0.000 1.169 93 D CA 0.079 54.056 54.000 -0.038 0.000 0.906 93 D CB 0.637 41.413 40.800 -0.040 0.000 1.187 93 D HN 0.345 nan 8.370 nan 0.000 0.435 94 K N -0.744 119.638 120.400 -0.029 0.000 8.476 94 K HA -0.295 4.025 4.320 -0.001 0.000 0.488 94 K C 1.604 178.189 176.600 -0.026 0.000 0.381 94 K CA 2.428 58.700 56.287 -0.026 0.000 1.931 94 K CB -1.674 30.810 32.500 -0.027 0.000 0.770 94 K HN 0.496 nan 8.250 nan 0.000 0.953 95 T N -0.826 113.710 114.554 -0.029 0.000 3.014 95 T HA 0.088 4.437 4.350 -0.001 0.000 0.263 95 T C 0.533 175.217 174.700 -0.026 0.000 1.078 95 T CA 1.152 63.235 62.100 -0.028 0.000 1.135 95 T CB -0.010 68.839 68.868 -0.032 0.000 0.895 95 T HN 0.269 nan 8.240 nan 0.000 0.480 96 L N 0.243 121.451 121.223 -0.026 0.000 4.496 96 L HA -0.139 4.200 4.340 -0.001 0.000 0.419 96 L C 0.173 177.030 176.870 -0.022 0.000 1.139 96 L CA 0.763 55.589 54.840 -0.023 0.000 0.975 96 L CB -1.693 40.354 42.059 -0.019 0.000 2.099 96 L HN 0.308 nan 8.230 nan 0.000 0.818 97 K N 0.283 120.667 120.400 -0.026 0.000 2.295 97 K HA 0.416 4.735 4.320 -0.001 0.000 0.270 97 K C 0.666 177.253 176.600 -0.023 0.000 1.011 97 K CA -0.524 55.747 56.287 -0.027 0.000 0.953 97 K CB 0.822 33.303 32.500 -0.033 0.000 0.956 97 K HN 0.161 nan 8.250 nan 0.000 0.477 98 I N 1.959 122.517 120.570 -0.020 0.000 2.496 98 I HA -0.060 4.109 4.170 -0.001 0.000 0.285 98 I C 1.265 177.378 176.117 -0.006 0.000 1.080 98 I CA -0.235 61.060 61.300 -0.008 0.000 1.404 98 I CB 0.404 38.403 38.000 -0.001 0.000 1.403 98 I HN 0.712 nan 8.210 nan 0.000 0.539 99 C N 3.415 122.719 119.300 0.006 0.000 3.385 99 C HA 0.815 5.274 4.460 -0.001 0.000 0.288 99 C C 0.433 175.457 174.990 0.056 0.000 1.429 99 C CA -0.422 58.603 59.018 0.012 0.000 1.778 99 C CB -1.079 26.654 27.740 -0.013 0.000 2.503 99 C HN 0.814 nan 8.230 nan 0.000 0.646 100 A N 1.436 124.303 122.820 0.079 0.000 2.547 100 A HA 0.657 4.976 4.320 -0.001 0.000 0.300 100 A C -1.411 176.227 177.584 0.090 0.000 1.061 100 A CA 0.016 52.140 52.037 0.146 0.000 0.808 100 A CB 0.348 19.465 19.000 0.196 0.000 1.304 100 A HN 0.447 nan 8.150 nan 0.000 0.393 101 N N 1.549 120.319 118.700 0.116 0.000 2.875 101 N HA 0.517 5.257 4.740 -0.001 0.000 0.253 101 N C -1.239 174.322 175.510 0.085 0.000 1.296 101 N CA -0.199 52.869 53.050 0.029 0.000 0.816 101 N CB 0.550 39.082 38.487 0.075 0.000 1.504 101 N HN 1.031 nan 8.380 nan 0.000 0.582 102 H N -0.021 119.100 119.070 0.086 0.000 3.037 102 H HA 0.480 5.035 4.556 -0.001 0.000 0.355 102 H C -1.355 174.009 175.328 0.060 0.000 1.263 102 H CA -0.787 55.295 56.048 0.056 0.000 1.129 102 H CB 0.174 30.049 29.762 0.188 0.000 1.861 102 H HN 0.093 nan 8.280 nan 0.000 0.546 103 Y N 0.636 121.089 120.300 0.256 0.000 2.326 103 Y HA 0.252 4.801 4.550 -0.001 0.000 0.333 103 Y C 0.698 176.725 175.900 0.212 0.000 1.240 103 Y CA -0.480 57.714 58.100 0.157 0.000 1.365 103 Y CB 0.640 39.159 38.460 0.099 0.000 1.289 103 Y HN 0.512 nan 8.280 nan 0.000 0.548 104 I N 3.270 124.004 120.570 0.273 0.000 2.291 104 I HA 0.124 4.293 4.170 -0.001 0.000 0.292 104 I C 0.234 176.392 176.117 0.069 0.000 1.064 104 I CA -0.416 60.948 61.300 0.107 0.000 1.269 104 I CB 0.286 38.175 38.000 -0.185 0.000 1.418 104 I HN 0.678 nan 8.210 nan 0.000 0.485 105 T N 3.276 117.898 114.554 0.113 0.000 2.847 105 T HA 0.323 4.673 4.350 -0.001 0.000 0.279 105 T C -1.880 172.845 174.700 0.041 0.000 0.984 105 T CA -1.689 60.457 62.100 0.077 0.000 0.988 105 T CB 1.369 70.311 68.868 0.123 0.000 1.040 105 T HN 0.227 nan 8.240 nan 0.000 0.528 106 P HA 0.008 nan 4.420 nan 0.000 0.215 106 P C 0.707 178.029 177.300 0.037 0.000 1.157 106 P CA 0.753 63.861 63.100 0.014 0.000 0.868 106 P CB -0.024 31.682 31.700 0.010 0.000 0.788 107 M N -0.332 119.307 119.600 0.066 0.000 3.690 107 M HA 0.253 4.733 4.480 -0.001 0.000 0.209 107 M C -0.331 176.030 176.300 0.102 0.000 1.403 107 M CA 0.347 55.695 55.300 0.081 0.000 1.621 107 M CB -1.056 31.605 32.600 0.101 0.000 1.056 107 M HN -0.160 nan 8.290 nan 0.000 0.593 108 M N 1.926 121.593 119.600 0.111 0.000 2.277 108 M HA 0.366 4.845 4.480 -0.001 0.000 0.282 108 M C -1.003 175.411 176.300 0.190 0.000 1.074 108 M CA -0.313 55.091 55.300 0.174 0.000 0.954 108 M CB 1.412 34.152 32.600 0.234 0.000 1.672 108 M HN 0.394 nan 8.290 nan 0.000 0.471 109 E N 4.928 125.201 120.200 0.123 0.000 2.646 109 E HA 0.565 4.914 4.350 -0.001 0.000 0.181 109 E C -1.108 175.375 176.600 -0.194 0.000 0.715 109 E CA -0.449 55.952 56.400 0.001 0.000 1.031 109 E CB 0.954 30.645 29.700 -0.016 0.000 1.878 109 E HN 0.746 nan 8.360 nan 0.000 0.370 110 L N 0.585 121.669 121.223 -0.232 0.000 2.685 110 L HA 0.326 4.665 4.340 -0.001 0.000 0.297 110 L C -0.605 176.241 176.870 -0.041 0.000 1.367 110 L CA -0.529 54.156 54.840 -0.258 0.000 0.703 110 L CB 0.685 42.275 42.059 -0.781 0.000 1.039 110 L HN 0.229 nan 8.230 nan 0.000 0.529 111 K N 1.347 121.794 120.400 0.079 0.000 2.530 111 K HA 0.060 4.379 4.320 -0.001 0.000 0.280 111 K C -2.272 174.504 176.600 0.292 0.000 1.004 111 K CA -1.212 55.158 56.287 0.138 0.000 1.071 111 K CB -0.112 32.457 32.500 0.116 0.000 0.876 111 K HN -0.030 nan 8.250 nan 0.000 0.487 112 P HA -0.072 nan 4.420 nan 0.000 0.270 112 P C -0.793 176.618 177.300 0.186 0.000 1.227 112 P CA -0.162 63.164 63.100 0.377 0.000 0.788 112 P CB 0.448 32.338 31.700 0.317 0.000 0.926 113 N N 0.786 119.535 118.700 0.081 0.000 2.546 113 N HA 0.434 5.174 4.740 -0.001 0.000 0.238 113 N C 0.513 176.020 175.510 -0.005 0.000 0.984 113 N CA 0.136 53.197 53.050 0.017 0.000 0.935 113 N CB -0.067 38.361 38.487 -0.099 0.000 1.122 113 N HN 0.503 nan 8.380 nan 0.000 0.510 114 A N 2.742 125.581 122.820 0.032 0.000 5.228 114 A HA -0.297 4.022 4.320 -0.001 0.000 0.354 114 A C 1.362 178.947 177.584 0.002 0.000 1.628 114 A CA 1.847 53.899 52.037 0.024 0.000 0.701 114 A CB -2.038 16.977 19.000 0.025 0.000 1.503 114 A HN 0.802 nan 8.150 nan 0.000 0.412 115 G N -2.237 106.552 108.800 -0.018 0.000 2.935 115 G HA2 0.499 4.458 3.960 -0.001 0.000 0.157 115 G HA3 0.499 4.458 3.960 -0.001 0.000 0.157 115 G C 0.851 175.715 174.900 -0.060 0.000 1.712 115 G CA 1.662 46.744 45.100 -0.030 0.000 1.071 115 G HN 2.686 nan 8.290 nan 0.000 0.539 116 S N -1.389 114.265 115.700 -0.077 0.000 3.667 116 S HA -0.181 4.288 4.470 -0.001 0.000 0.749 116 S C 0.225 174.749 174.600 -0.126 0.000 1.786 116 S CA 1.427 59.559 58.200 -0.115 0.000 1.763 116 S CB -0.486 62.613 63.200 -0.168 0.000 0.356 116 S HN 1.264 nan 8.310 nan 0.000 0.963 117 D N 0.074 120.375 120.400 -0.165 0.000 2.523 117 D HA 0.177 4.817 4.640 -0.001 0.000 0.269 117 D C 0.607 176.735 176.300 -0.286 0.000 1.374 117 D CA -0.266 53.625 54.000 -0.182 0.000 0.820 117 D CB -0.150 40.602 40.800 -0.080 0.000 1.211 117 D HN 0.507 nan 8.370 nan 0.000 0.502 118 R N 0.632 120.946 120.500 -0.310 0.000 2.565 118 R HA 0.569 4.908 4.340 -0.001 0.000 0.347 118 R C 0.136 176.201 176.300 -0.391 0.000 1.010 118 R CA -0.066 55.869 56.100 -0.275 0.000 1.126 118 R CB 1.637 31.890 30.300 -0.078 0.000 1.331 118 R HN 0.121 nan 8.270 nan 0.000 0.552 119 A N 0.449 122.903 122.820 -0.610 0.000 2.371 119 A HA 0.732 5.051 4.320 -0.001 0.000 0.311 119 A C -1.562 175.703 177.584 -0.532 0.000 1.068 119 A CA -0.630 51.109 52.037 -0.497 0.000 0.744 119 A CB 0.793 19.589 19.000 -0.341 0.000 1.239 119 A HN 0.314 nan 8.150 nan 0.000 0.435 120 W N 0.979 122.374 121.300 0.159 0.000 2.781 120 W HA 0.607 5.267 4.660 -0.001 0.000 0.345 120 W C -0.334 176.347 176.519 0.269 0.000 1.085 120 W CA -1.121 56.344 57.345 0.201 0.000 1.198 120 W CB 2.342 31.958 29.460 0.259 0.000 1.423 120 W HN 0.769 nan 8.180 nan 0.000 0.532 121 V N 0.531 120.776 119.914 0.553 0.000 2.760 121 V HA 0.849 4.968 4.120 -0.001 0.000 0.309 121 V C -1.274 175.133 176.094 0.522 0.000 1.077 121 V CA -0.877 61.682 62.300 0.432 0.000 0.910 121 V CB 1.027 32.994 31.823 0.241 0.000 1.008 121 V HN 0.891 nan 8.190 nan 0.000 0.424 122 W N 2.826 124.199 121.300 0.122 0.000 3.018 122 W HA 0.705 5.365 4.660 -0.001 0.000 0.382 122 W C -1.327 175.221 176.519 0.049 0.000 1.161 122 W CA -0.770 56.613 57.345 0.062 0.000 1.144 122 W CB 1.421 30.899 29.460 0.030 0.000 1.499 122 W HN 0.852 nan 8.180 nan 0.000 0.596 123 N N -0.499 118.297 118.700 0.159 0.000 2.328 123 N HA 0.752 5.491 4.740 -0.001 0.000 0.299 123 N C -1.657 173.813 175.510 -0.066 0.000 1.179 123 N CA -0.503 52.509 53.050 -0.062 0.000 0.793 123 N CB 2.282 40.741 38.487 -0.046 0.000 1.366 123 N HN 0.511 nan 8.380 nan 0.000 0.493 124 T N 0.778 115.196 114.554 -0.227 0.000 3.032 124 T HA 0.238 4.587 4.350 -0.001 0.000 0.312 124 T C -0.121 174.453 174.700 -0.210 0.000 1.078 124 T CA -0.561 61.377 62.100 -0.270 0.000 1.028 124 T CB 1.161 69.776 68.868 -0.422 0.000 1.091 124 T HN 0.504 nan 8.240 nan 0.000 0.457 125 H N 0.943 120.042 119.070 0.048 0.000 2.548 125 H HA 0.474 5.029 4.556 -0.001 0.000 0.268 125 H C 0.851 176.220 175.328 0.068 0.000 0.975 125 H CA 0.245 56.325 56.048 0.054 0.000 1.195 125 H CB 0.448 30.248 29.762 0.064 0.000 1.397 125 H HN 0.669 nan 8.280 nan 0.000 0.572 126 A N 1.318 124.233 122.820 0.159 0.000 2.686 126 A HA 0.209 4.528 4.320 -0.001 0.000 0.299 126 A C -1.259 176.443 177.584 0.197 0.000 1.151 126 A CA -0.741 51.400 52.037 0.172 0.000 0.851 126 A CB 0.672 19.780 19.000 0.179 0.000 1.448 126 A HN 0.087 nan 8.150 nan 0.000 0.404 127 D N 0.370 120.883 120.400 0.188 0.000 2.283 127 D HA 0.565 5.204 4.640 -0.001 0.000 0.248 127 D C -0.264 176.234 176.300 0.330 0.000 1.072 127 D CA 0.076 54.239 54.000 0.272 0.000 0.929 127 D CB 0.599 41.526 40.800 0.212 0.000 1.182 127 D HN 0.261 nan 8.370 nan 0.000 0.433 128 F N 2.059 122.069 119.950 0.099 0.000 2.814 128 F HA 0.434 4.961 4.527 -0.001 0.000 0.326 128 F C 1.292 177.114 175.800 0.036 0.000 1.159 128 F CA -0.311 57.719 58.000 0.049 0.000 1.234 128 F CB 0.028 39.039 39.000 0.018 0.000 1.016 128 F HN 0.478 nan 8.300 nan 0.000 0.510 129 A N -0.576 122.284 122.820 0.066 0.000 1.978 129 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 129 A C 1.602 179.115 177.584 -0.119 0.000 1.170 129 A CA 2.025 54.059 52.037 -0.005 0.000 0.636 129 A CB -0.307 18.714 19.000 0.035 0.000 0.810 129 A HN 0.325 nan 8.150 nan 0.000 0.448 130 D N -0.307 119.983 120.400 -0.183 0.000 2.427 130 D HA 0.172 4.812 4.640 -0.001 0.000 0.224 130 D C -0.365 175.685 176.300 -0.416 0.000 1.157 130 D CA 0.078 53.947 54.000 -0.219 0.000 0.828 130 D CB -0.128 40.593 40.800 -0.131 0.000 0.974 130 D HN 0.568 nan 8.370 nan 0.000 0.498 131 E N -0.072 119.633 120.200 -0.825 0.000 2.539 131 E HA -0.225 4.125 4.350 -0.001 0.000 0.253 131 E C -0.254 175.683 176.600 -1.105 0.000 1.145 131 E CA 0.277 55.760 56.400 -1.527 0.000 0.738 131 E CB -1.838 27.481 29.700 -0.636 0.000 1.308 131 E HN 0.246 nan 8.360 nan 0.000 0.409 132 C N 0.096 118.962 119.300 -0.724 0.000 2.642 132 C HA 0.391 4.851 4.460 -0.001 0.000 0.344 132 C C -2.662 172.414 174.990 0.143 0.000 1.110 132 C CA -1.993 56.960 59.018 -0.108 0.000 1.298 132 C CB 1.140 28.831 27.740 -0.081 0.000 1.827 132 C HN -0.027 nan 8.230 nan 0.000 0.467 133 P HA 0.220 nan 4.420 nan 0.000 0.261 133 P C -1.082 176.323 177.300 0.174 0.000 1.203 133 P CA 0.714 63.997 63.100 0.305 0.000 0.767 133 P CB 0.030 31.865 31.700 0.225 0.000 0.785 134 K N 4.804 125.302 120.400 0.163 0.000 2.535 134 K HA 0.385 4.704 4.320 -0.001 0.000 0.250 134 K C -2.852 173.805 176.600 0.095 0.000 0.948 134 K CA -2.198 54.152 56.287 0.105 0.000 0.796 134 K CB 2.151 34.694 32.500 0.072 0.000 1.216 134 K HN 0.138 nan 8.250 nan 0.000 0.432 135 P HA 0.084 nan 4.420 nan 0.000 0.268 135 P C -0.981 176.336 177.300 0.029 0.000 1.208 135 P CA 0.102 63.244 63.100 0.070 0.000 0.777 135 P CB 0.603 32.352 31.700 0.081 0.000 0.875 136 E N 1.090 121.278 120.200 -0.020 0.000 2.372 136 E HA 0.536 4.886 4.350 -0.001 0.000 0.279 136 E C -1.848 174.680 176.600 -0.119 0.000 0.946 136 E CA -0.616 55.755 56.400 -0.049 0.000 0.769 136 E CB 1.162 30.835 29.700 -0.046 0.000 1.230 136 E HN 0.191 nan 8.360 nan 0.000 0.442 137 L N 5.138 126.307 121.223 -0.090 0.000 2.384 137 L HA 0.471 4.810 4.340 -0.001 0.000 0.261 137 L C -0.997 175.844 176.870 -0.049 0.000 1.024 137 L CA -0.346 54.418 54.840 -0.126 0.000 0.899 137 L CB 0.139 42.115 42.059 -0.138 0.000 1.243 137 L HN 0.506 nan 8.230 nan 0.000 0.449 138 L N 3.238 124.244 121.223 -0.362 0.000 2.567 138 L HA 0.856 5.195 4.340 -0.001 0.000 0.238 138 L C 0.177 176.868 176.870 -0.298 0.000 1.168 138 L CA -0.739 53.856 54.840 -0.409 0.000 0.817 138 L CB 0.772 42.217 42.059 -1.023 0.000 1.409 138 L HN 0.600 nan 8.230 nan 0.000 0.502 139 A N 1.012 123.659 122.820 -0.288 0.000 2.562 139 A HA 0.552 4.871 4.320 -0.001 0.000 0.305 139 A C -1.437 176.183 177.584 0.061 0.000 1.059 139 A CA -0.329 51.615 52.037 -0.154 0.000 0.835 139 A CB 0.919 19.487 19.000 -0.721 0.000 1.299 139 A HN 0.607 nan 8.150 nan 0.000 0.392 140 I N 2.296 123.012 120.570 0.243 0.000 2.509 140 I HA 0.728 4.897 4.170 -0.001 0.000 0.293 140 I C -0.216 175.824 176.117 -0.128 0.000 1.020 140 I CA -0.807 60.541 61.300 0.080 0.000 1.088 140 I CB 1.399 39.445 38.000 0.076 0.000 1.267 140 I HN 0.852 nan 8.210 nan 0.000 0.430 141 R N 6.076 126.431 120.500 -0.242 0.000 2.664 141 R HA 0.617 4.957 4.340 -0.001 0.000 0.286 141 R C -1.973 174.042 176.300 -0.474 0.000 0.967 141 R CA -0.335 55.615 56.100 -0.249 0.000 0.933 141 R CB 1.477 31.718 30.300 -0.098 0.000 1.146 141 R HN 0.529 nan 8.270 nan 0.000 0.468 142 F N 1.876 121.770 119.950 -0.092 0.000 2.631 142 F HA 0.290 4.817 4.527 -0.001 0.000 0.328 142 F C 0.938 176.715 175.800 -0.039 0.000 1.067 142 F CA -0.965 57.007 58.000 -0.046 0.000 0.969 142 F CB 1.083 40.075 39.000 -0.013 0.000 1.332 142 F HN 0.416 nan 8.300 nan 0.000 0.490 143 L N 1.334 122.672 121.223 0.192 0.000 1.994 143 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 143 L C 0.332 177.249 176.870 0.078 0.000 1.071 143 L CA 1.982 56.880 54.840 0.097 0.000 0.745 143 L CB -0.576 41.533 42.059 0.084 0.000 0.892 143 L HN 0.467 nan 8.230 nan 0.000 0.431 144 N N -1.314 117.444 118.700 0.097 0.000 2.404 144 N HA 0.370 5.109 4.740 -0.001 0.000 0.297 144 N C 0.561 176.097 175.510 0.043 0.000 1.163 144 N CA 0.293 53.376 53.050 0.055 0.000 0.864 144 N CB 1.549 40.064 38.487 0.048 0.000 1.247 144 N HN 0.160 nan 8.380 nan 0.000 0.510 145 A N 0.456 123.283 122.820 0.011 0.000 2.119 145 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 145 A C 1.609 179.207 177.584 0.023 0.000 1.153 145 A CA 1.239 53.270 52.037 -0.011 0.000 0.692 145 A CB -0.413 18.576 19.000 -0.019 0.000 0.799 145 A HN 0.800 nan 8.150 nan 0.000 0.458 146 E N 0.070 120.287 120.200 0.029 0.000 2.158 146 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 146 E C 1.487 178.104 176.600 0.028 0.000 0.982 146 E CA 1.190 57.611 56.400 0.035 0.000 0.823 146 E CB -0.361 29.359 29.700 0.033 0.000 0.766 146 E HN 0.494 nan 8.360 nan 0.000 0.468 147 N N 0.950 119.658 118.700 0.013 0.000 2.250 147 N HA -0.013 4.727 4.740 -0.001 0.000 0.181 147 N C 1.825 177.192 175.510 -0.237 0.000 1.017 147 N CA 1.300 54.324 53.050 -0.043 0.000 0.866 147 N CB -0.193 38.309 38.487 0.026 0.000 0.985 147 N HN 0.343 nan 8.380 nan 0.000 0.429 148 A N 1.489 124.209 122.820 -0.167 0.000 1.978 148 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 148 A C 2.177 179.983 177.584 0.370 0.000 1.170 148 A CA 1.231 53.241 52.037 -0.045 0.000 0.636 148 A CB -0.229 18.697 19.000 -0.123 0.000 0.810 148 A HN 0.191 nan 8.150 nan 0.000 0.448 149 Q N -0.025 119.896 119.800 0.202 0.000 2.096 149 Q HA -0.085 4.255 4.340 -0.001 0.000 0.197 149 Q C 1.944 177.931 176.000 -0.022 0.000 0.964 149 Q CA 1.577 57.468 55.803 0.148 0.000 0.838 149 Q CB -0.395 28.401 28.738 0.097 0.000 0.906 149 Q HN 0.760 nan 8.270 nan 0.000 0.444 150 K N 0.022 120.398 120.400 -0.040 0.000 2.103 150 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 150 K C 1.951 178.331 176.600 -0.366 0.000 1.048 150 K CA 1.323 57.552 56.287 -0.096 0.000 0.930 150 K CB -0.283 32.252 32.500 0.057 0.000 0.716 150 K HN 0.103 nan 8.250 nan 0.000 0.444 151 F N 2.443 122.080 119.950 -0.522 0.000 2.149 151 F HA -0.069 4.457 4.527 -0.001 0.000 0.294 151 F C 2.275 177.804 175.800 -0.451 0.000 1.095 151 F CA 1.222 58.740 58.000 -0.804 0.000 1.276 151 F CB -0.104 38.625 39.000 -0.451 0.000 1.023 151 F HN -0.201 nan 8.300 nan 0.000 0.480 152 K N -0.293 119.828 120.400 -0.465 0.000 2.032 152 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 152 K C 2.284 178.562 176.600 -0.537 0.000 1.048 152 K CA 2.021 57.890 56.287 -0.696 0.000 0.927 152 K CB -0.854 31.253 32.500 -0.656 0.000 0.712 152 K HN 0.377 nan 8.250 nan 0.000 0.441 153 T N 0.448 114.777 114.554 -0.375 0.000 2.684 153 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 153 T C 1.876 176.388 174.700 -0.314 0.000 1.036 153 T CA 1.977 63.907 62.100 -0.284 0.000 1.148 153 T CB -0.135 68.616 68.868 -0.195 0.000 0.863 153 T HN 0.190 nan 8.240 nan 0.000 0.436 154 K N 0.021 120.170 120.400 -0.419 0.000 2.063 154 K HA 0.012 4.331 4.320 -0.001 0.000 0.208 154 K C 1.861 178.225 176.600 -0.393 0.000 1.048 154 K CA 1.446 57.489 56.287 -0.406 0.000 0.928 154 K CB -0.879 31.258 32.500 -0.606 0.000 0.713 154 K HN 0.495 nan 8.250 nan 0.000 0.442 155 F N 1.261 120.786 119.950 -0.708 0.000 2.102 155 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 155 F C 2.009 177.549 175.800 -0.433 0.000 1.105 155 F CA 1.633 59.241 58.000 -0.654 0.000 1.239 155 F CB -0.121 38.263 39.000 -1.027 0.000 0.991 155 F HN 0.065 nan 8.300 nan 0.000 0.474 156 E N 0.637 120.741 120.200 -0.160 0.000 2.033 156 E HA -0.294 4.056 4.350 -0.001 0.000 0.199 156 E C 2.145 178.642 176.600 -0.172 0.000 1.011 156 E CA 2.109 58.424 56.400 -0.142 0.000 0.815 156 E CB -0.573 29.023 29.700 -0.173 0.000 0.755 156 E HN 0.714 nan 8.360 nan 0.000 0.451 157 E N -0.477 119.614 120.200 -0.181 0.000 2.160 157 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 157 E C 2.100 178.601 176.600 -0.166 0.000 0.991 157 E CA 1.472 57.782 56.400 -0.151 0.000 0.810 157 E CB -0.521 29.099 29.700 -0.133 0.000 0.742 157 E HN 0.253 nan 8.360 nan 0.000 0.466 158 C N 1.254 120.414 119.300 -0.234 0.000 2.466 158 C HA 0.021 4.480 4.460 -0.001 0.000 0.278 158 C C 2.722 177.562 174.990 -0.250 0.000 1.288 158 C CA 0.660 59.529 59.018 -0.248 0.000 1.722 158 C CB -0.916 26.620 27.740 -0.340 0.000 2.017 158 C HN 0.465 nan 8.230 nan 0.000 0.488 159 R N 2.125 122.441 120.500 -0.308 0.000 2.073 159 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 159 R C 2.169 178.394 176.300 -0.126 0.000 1.134 159 R CA 1.934 57.900 56.100 -0.222 0.000 0.952 159 R CB -0.669 29.523 30.300 -0.179 0.000 0.850 159 R HN 0.583 nan 8.270 nan 0.000 0.433 160 K N 0.755 121.086 120.400 -0.114 0.000 2.032 160 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 160 K C 1.992 178.547 176.600 -0.076 0.000 1.048 160 K CA 1.924 58.162 56.287 -0.082 0.000 0.927 160 K CB -0.217 32.235 32.500 -0.080 0.000 0.712 160 K HN 0.272 nan 8.250 nan 0.000 0.441 161 E N 0.281 120.428 120.200 -0.089 0.000 2.209 161 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 161 E C 1.828 178.387 176.600 -0.068 0.000 0.993 161 E CA 1.200 57.556 56.400 -0.074 0.000 0.819 161 E CB -0.009 29.643 29.700 -0.079 0.000 0.745 161 E HN 0.437 nan 8.360 nan 0.000 0.477 162 I N 0.370 120.894 120.570 -0.078 0.000 2.480 162 I HA -0.147 4.023 4.170 -0.001 0.000 0.251 162 I C 2.548 178.633 176.117 -0.053 0.000 1.124 162 I CA 0.725 61.985 61.300 -0.068 0.000 1.444 162 I CB -0.214 37.740 38.000 -0.077 0.000 1.098 162 I HN 0.147 nan 8.210 nan 0.000 0.428 163 E N 1.719 121.890 120.200 -0.048 0.000 2.077 163 E HA -0.261 4.089 4.350 -0.001 0.000 0.193 163 E C 1.887 178.467 176.600 -0.033 0.000 0.989 163 E CA 1.497 57.876 56.400 -0.034 0.000 0.800 163 E CB 0.043 29.725 29.700 -0.030 0.000 0.746 163 E HN 0.513 nan 8.360 nan 0.000 0.452 164 E N 0.627 120.804 120.200 -0.038 0.000 2.077 164 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 164 E C 2.155 178.734 176.600 -0.035 0.000 0.989 164 E CA 0.622 57.002 56.400 -0.035 0.000 0.800 164 E CB -0.199 29.478 29.700 -0.038 0.000 0.746 164 E HN 0.184 nan 8.360 nan 0.000 0.452 165 R N 1.575 122.051 120.500 -0.040 0.000 2.446 165 R HA -0.186 4.153 4.340 -0.001 0.000 0.206 165 R C 0.636 176.915 176.300 -0.036 0.000 1.011 165 R CA 1.968 58.043 56.100 -0.041 0.000 0.780 165 R CB -0.637 29.634 30.300 -0.049 0.000 0.782 165 R HN 0.122 nan 8.270 nan 0.000 0.428 166 E N 2.855 123.033 120.200 -0.038 0.000 2.415 166 E HA 0.001 4.351 4.350 -0.001 0.000 0.260 166 E C -0.358 176.226 176.600 -0.026 0.000 1.016 166 E CA 0.147 56.527 56.400 -0.033 0.000 0.924 166 E CB 0.388 30.067 29.700 -0.035 0.000 0.961 166 E HN 0.260 nan 8.360 nan 0.000 0.459 167 K N 0.000 120.386 120.400 -0.024 0.000 2.780 167 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 167 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 167 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543