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 1su9_1_B DATA FIRST_RESID 39 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWCEPCKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPG 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.595 174.600 -0.009 0.000 1.055 39 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 39 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 40 D N 2.262 122.648 120.400 -0.024 0.000 2.417 40 D HA 0.362 5.003 4.640 0.002 0.000 0.250 40 D C 0.378 176.642 176.300 -0.059 0.000 1.166 40 D CA 0.241 54.224 54.000 -0.028 0.000 0.881 40 D CB 1.111 41.892 40.800 -0.032 0.000 1.164 40 D HN 0.690 nan 8.370 nan 0.000 0.467 41 A N 4.519 127.321 122.820 -0.030 0.000 2.492 41 A HA 0.299 4.619 4.320 0.002 0.000 0.254 41 A C -2.064 175.463 177.584 -0.095 0.000 1.091 41 A CA -0.978 51.026 52.037 -0.055 0.000 0.768 41 A CB -0.080 18.993 19.000 0.122 0.000 1.028 41 A HN 0.301 nan 8.150 nan 0.000 0.498 42 P HA 0.046 nan 4.420 nan 0.000 0.264 42 P C -0.026 177.338 177.300 0.105 0.000 1.193 42 P CA -0.005 62.989 63.100 -0.176 0.000 0.763 42 P CB 0.421 31.879 31.700 -0.403 0.000 0.810 43 N N 2.555 121.288 118.700 0.055 0.000 2.415 43 N HA 0.401 5.142 4.740 0.002 0.000 0.248 43 N C -0.936 174.678 175.510 0.174 0.000 1.271 43 N CA 0.149 53.209 53.050 0.018 0.000 0.913 43 N CB 0.088 38.551 38.487 -0.040 0.000 1.129 43 N HN 0.292 nan 8.380 nan 0.000 0.444 44 F N -1.080 118.919 119.950 0.082 0.000 2.678 44 F HA 0.602 5.130 4.527 0.002 0.000 0.308 44 F C -1.890 173.934 175.800 0.041 0.000 1.118 44 F CA -1.178 56.866 58.000 0.075 0.000 0.959 44 F CB 0.625 39.688 39.000 0.105 0.000 1.305 44 F HN 0.082 nan 8.300 nan 0.000 0.443 45 V N 3.985 124.081 119.914 0.303 0.000 2.447 45 V HA 0.681 4.802 4.120 0.002 0.000 0.292 45 V C -0.542 175.684 176.094 0.219 0.000 1.021 45 V CA -0.446 61.966 62.300 0.187 0.000 0.850 45 V CB 1.282 33.156 31.823 0.086 0.000 1.005 45 V HN 0.843 nan 8.190 nan 0.000 0.426 46 L N 2.994 124.357 121.223 0.234 0.000 2.403 46 L HA 0.651 4.992 4.340 0.002 0.000 0.253 46 L C -0.451 176.484 176.870 0.108 0.000 1.045 46 L CA -0.797 54.130 54.840 0.144 0.000 0.845 46 L CB 3.108 45.230 42.059 0.104 0.000 1.447 46 L HN 0.497 nan 8.230 nan 0.000 0.411 47 E N 0.677 120.920 120.200 0.071 0.000 2.175 47 E HA 0.218 4.568 4.350 0.002 0.000 0.278 47 E C -1.320 175.317 176.600 0.062 0.000 0.969 47 E CA -0.751 55.686 56.400 0.063 0.000 0.796 47 E CB 1.660 31.389 29.700 0.049 0.000 1.104 47 E HN 0.495 nan 8.360 nan 0.000 0.395 48 D N 0.665 121.107 120.400 0.069 0.000 2.414 48 D HA -0.068 4.573 4.640 0.002 0.000 0.251 48 D C 1.074 177.416 176.300 0.071 0.000 1.252 48 D CA -0.326 53.718 54.000 0.074 0.000 0.999 48 D CB 0.191 41.038 40.800 0.078 0.000 1.093 48 D HN 0.395 nan 8.370 nan 0.000 0.515 49 T N -3.071 111.533 114.554 0.083 0.000 3.139 49 T HA -0.098 4.253 4.350 0.002 0.000 0.267 49 T C 0.692 175.438 174.700 0.077 0.000 1.164 49 T CA 0.502 62.655 62.100 0.088 0.000 1.075 49 T CB -0.441 68.493 68.868 0.110 0.000 0.904 49 T HN 0.352 nan 8.240 nan 0.000 0.540 50 N N 0.606 119.346 118.700 0.066 0.000 2.205 50 N HA 0.258 4.999 4.740 0.002 0.000 0.201 50 N C 1.469 177.008 175.510 0.049 0.000 1.128 50 N CA 0.677 53.762 53.050 0.057 0.000 0.867 50 N CB 0.856 39.375 38.487 0.053 0.000 0.996 50 N HN 0.637 nan 8.380 nan 0.000 0.503 51 G N 1.103 109.933 108.800 0.049 0.000 2.175 51 G HA2 -0.270 3.691 3.960 0.002 0.000 0.244 51 G HA3 -0.270 3.691 3.960 0.002 0.000 0.244 51 G C 0.125 175.050 174.900 0.042 0.000 0.982 51 G CA -0.124 45.002 45.100 0.042 0.000 0.641 51 G HN 0.331 nan 8.290 nan 0.000 0.527 52 K N 0.824 121.252 120.400 0.047 0.000 2.276 52 K HA 0.416 4.737 4.320 0.002 0.000 0.283 52 K C 0.820 177.450 176.600 0.051 0.000 1.044 52 K CA -0.772 55.543 56.287 0.046 0.000 0.944 52 K CB 0.413 32.942 32.500 0.048 0.000 1.012 52 K HN 0.291 nan 8.250 nan 0.000 0.472 53 R N 4.937 125.464 120.500 0.045 0.000 2.401 53 R HA 0.150 4.491 4.340 0.002 0.000 0.299 53 R C -0.725 175.605 176.300 0.051 0.000 1.064 53 R CA 0.094 56.223 56.100 0.048 0.000 1.000 53 R CB 0.284 30.605 30.300 0.036 0.000 0.973 53 R HN 0.560 nan 8.270 nan 0.000 0.438 54 I N 3.850 124.463 120.570 0.071 0.000 2.447 54 I HA 0.217 4.388 4.170 0.002 0.000 0.287 54 I C -0.673 175.465 176.117 0.034 0.000 1.023 54 I CA -0.595 60.745 61.300 0.067 0.000 1.083 54 I CB 2.033 40.107 38.000 0.123 0.000 1.245 54 I HN 0.662 nan 8.210 nan 0.000 0.434 55 E N 5.325 125.485 120.200 -0.066 0.000 2.199 55 E HA 0.224 4.575 4.350 0.002 0.000 0.265 55 E C 0.277 176.680 176.600 -0.328 0.000 0.882 55 E CA -0.676 55.609 56.400 -0.192 0.000 0.759 55 E CB 1.968 31.604 29.700 -0.105 0.000 1.148 55 E HN 0.576 nan 8.360 nan 0.000 0.412 56 L N 4.171 124.977 121.223 -0.695 0.000 2.051 56 L HA -0.238 4.102 4.340 0.002 0.000 0.214 56 L C 2.051 178.764 176.870 -0.262 0.000 1.076 56 L CA 2.831 57.311 54.840 -0.600 0.000 0.758 56 L CB -0.713 40.851 42.059 -0.824 0.000 0.890 56 L HN 0.774 nan 8.230 nan 0.000 0.433 57 S N -1.760 113.816 115.700 -0.207 0.000 2.402 57 S HA -0.209 4.261 4.470 0.002 0.000 0.233 57 S C 1.621 176.174 174.600 -0.078 0.000 1.030 57 S CA 1.351 59.484 58.200 -0.111 0.000 1.003 57 S CB -0.789 62.360 63.200 -0.086 0.000 0.813 57 S HN 0.556 nan 8.310 nan 0.000 0.477 58 D N 1.171 121.521 120.400 -0.082 0.000 2.363 58 D HA 0.156 4.797 4.640 0.002 0.000 0.220 58 D C 1.377 177.658 176.300 -0.033 0.000 0.994 58 D CA 0.424 54.395 54.000 -0.047 0.000 0.890 58 D CB -0.062 40.715 40.800 -0.037 0.000 0.906 58 D HN 0.439 nan 8.370 nan 0.000 0.530 59 L N 0.194 121.390 121.223 -0.046 0.000 2.592 59 L HA 0.089 4.430 4.340 0.002 0.000 0.227 59 L C 0.789 177.655 176.870 -0.006 0.000 1.127 59 L CA 0.032 54.862 54.840 -0.016 0.000 0.884 59 L CB 0.197 42.248 42.059 -0.013 0.000 1.065 59 L HN -0.286 nan 8.230 nan 0.000 0.457 60 K N 0.415 120.805 120.400 -0.017 0.000 2.448 60 K HA 0.221 4.542 4.320 0.002 0.000 0.278 60 K C 1.059 177.660 176.600 0.003 0.000 1.009 60 K CA 0.870 57.154 56.287 -0.006 0.000 0.995 60 K CB 0.602 33.094 32.500 -0.013 0.000 0.917 60 K HN 0.213 nan 8.250 nan 0.000 0.481 61 G N 2.308 111.114 108.800 0.010 0.000 2.278 61 G HA2 -0.215 3.746 3.960 0.002 0.000 0.210 61 G HA3 -0.215 3.746 3.960 0.002 0.000 0.210 61 G C -0.213 174.699 174.900 0.021 0.000 1.000 61 G CA -0.338 44.770 45.100 0.013 0.000 0.635 61 G HN 0.505 nan 8.290 nan 0.000 0.495 62 K N 0.462 120.877 120.400 0.026 0.000 2.267 62 K HA 0.600 4.921 4.320 0.002 0.000 0.246 62 K C 0.449 177.076 176.600 0.045 0.000 0.954 62 K CA -0.324 55.986 56.287 0.038 0.000 0.824 62 K CB 2.062 34.589 32.500 0.045 0.000 1.167 62 K HN 0.293 nan 8.250 nan 0.000 0.431 63 G N 0.394 109.225 108.800 0.053 0.000 2.476 63 G HA2 0.427 4.388 3.960 0.002 0.000 0.269 63 G HA3 0.427 4.388 3.960 0.002 0.000 0.269 63 G C -0.802 174.143 174.900 0.075 0.000 1.195 63 G CA -0.400 44.733 45.100 0.056 0.000 0.843 63 G HN 0.263 nan 8.290 nan 0.000 0.545 64 V N 1.764 121.729 119.914 0.085 0.000 2.443 64 V HA 0.293 4.414 4.120 0.002 0.000 0.293 64 V C -0.998 175.171 176.094 0.124 0.000 1.021 64 V CA -0.701 61.663 62.300 0.107 0.000 0.848 64 V CB 1.537 33.419 31.823 0.100 0.000 0.998 64 V HN 0.673 nan 8.190 nan 0.000 0.424 65 F N 6.431 126.355 119.950 -0.044 0.000 2.377 65 F HA 0.602 5.130 4.527 0.000 0.000 0.360 65 F C -0.362 175.379 175.800 -0.097 0.000 1.147 65 F CA -0.495 57.454 58.000 -0.085 0.000 1.170 65 F CB 0.778 39.683 39.000 -0.158 0.000 1.339 65 F HN 0.444 nan 8.300 nan 0.000 0.552 66 L N 7.816 128.950 121.223 -0.149 0.000 2.264 66 L HA 0.411 4.752 4.340 0.002 0.000 0.289 66 L C -0.744 176.023 176.870 -0.171 0.000 1.044 66 L CA -0.105 54.655 54.840 -0.133 0.000 0.807 66 L CB 0.799 42.829 42.059 -0.048 0.000 1.192 66 L HN 0.740 nan 8.230 nan 0.000 0.425 67 N N 2.627 121.200 118.700 -0.212 0.000 2.321 67 N HA 0.563 5.304 4.740 0.002 0.000 0.290 67 N C -1.628 173.802 175.510 -0.133 0.000 1.212 67 N CA -0.785 52.230 53.050 -0.057 0.000 0.767 67 N CB 1.394 39.872 38.487 -0.015 0.000 1.494 67 N HN 0.283 nan 8.380 nan 0.000 0.479 68 F N 1.370 121.387 119.950 0.112 0.000 2.467 68 F HA 0.575 5.103 4.527 0.001 0.000 0.336 68 F C -0.412 175.477 175.800 0.149 0.000 1.123 68 F CA -0.572 57.475 58.000 0.077 0.000 0.964 68 F CB 1.205 40.208 39.000 0.005 0.000 1.136 68 F HN 0.524 nan 8.300 nan 0.000 0.447 69 W N 1.635 122.912 121.300 -0.038 0.000 3.042 69 W HA 0.871 5.532 4.660 0.002 0.000 0.342 69 W C -1.289 174.939 176.519 -0.485 0.000 1.240 69 W CA -1.979 55.225 57.345 -0.235 0.000 1.166 69 W CB 1.437 30.775 29.460 -0.204 0.000 1.469 69 W HN 0.782 nan 8.180 nan 0.000 0.579 70 G N -0.140 108.168 108.800 -0.821 0.000 2.612 70 G HA2 0.426 4.387 3.960 0.002 0.000 0.298 70 G HA3 0.426 4.387 3.960 0.002 0.000 0.298 70 G C 0.442 174.621 174.900 -1.201 0.000 1.336 70 G CA -0.080 44.074 45.100 -1.577 0.000 0.953 70 G HN 0.747 nan 8.290 nan 0.000 0.482 71 T N -2.501 111.533 114.554 -0.867 0.000 2.977 71 T HA -0.149 4.202 4.350 0.002 0.000 0.271 71 T C 1.666 176.328 174.700 -0.062 0.000 1.105 71 T CA 1.863 63.714 62.100 -0.415 0.000 1.116 71 T CB -0.346 68.544 68.868 0.037 0.000 0.878 71 T HN 0.786 nan 8.240 nan 0.000 0.509 72 W N 0.380 121.680 121.300 -0.000 0.000 3.003 72 W HA 0.503 5.163 4.660 0.001 0.000 0.257 72 W C 0.044 176.583 176.519 0.033 0.000 1.308 72 W CA -1.633 55.736 57.345 0.040 0.000 1.529 72 W CB -0.866 28.601 29.460 0.011 0.000 1.115 72 W HN 0.038 nan 8.180 nan 0.000 0.659 73 C N 4.257 123.326 119.300 -0.386 0.000 2.610 73 C HA 0.068 4.529 4.460 0.002 0.000 0.382 73 C C 1.941 176.886 174.990 -0.074 0.000 1.287 73 C CA -0.371 58.529 59.018 -0.198 0.000 1.640 73 C CB -0.257 27.284 27.740 -0.331 0.000 2.335 73 C HN 0.329 nan 8.230 nan 0.000 0.577 74 E N 3.637 123.847 120.200 0.016 0.000 2.085 74 E HA -0.147 4.204 4.350 0.002 0.000 0.194 74 E C -0.329 176.246 176.600 -0.042 0.000 0.994 74 E CA 1.635 58.038 56.400 0.004 0.000 0.801 74 E CB -1.163 28.563 29.700 0.043 0.000 0.743 74 E HN 0.599 nan 8.360 nan 0.000 0.453 75 P HA -0.073 nan 4.420 nan 0.000 0.218 75 P C 1.235 178.500 177.300 -0.059 0.000 1.149 75 P CA 0.998 64.091 63.100 -0.011 0.000 0.817 75 P CB -0.003 31.714 31.700 0.027 0.000 0.785 76 C N -0.586 118.630 119.300 -0.140 0.000 2.450 76 C HA -0.032 4.429 4.460 0.002 0.000 0.279 76 C C 2.390 177.124 174.990 -0.427 0.000 1.335 76 C CA 0.655 59.491 59.018 -0.304 0.000 1.749 76 C CB -1.269 26.120 27.740 -0.585 0.000 1.963 76 C HN 0.291 nan 8.230 nan 0.000 0.501 77 K N 1.116 121.262 120.400 -0.422 0.000 2.097 77 K HA -0.130 4.191 4.320 0.002 0.000 0.206 77 K C 2.012 178.264 176.600 -0.580 0.000 1.049 77 K CA 1.237 56.994 56.287 -0.883 0.000 0.933 77 K CB -0.090 32.072 32.500 -0.563 0.000 0.717 77 K HN 0.563 nan 8.250 nan 0.000 0.442 78 K N 0.723 120.937 120.400 -0.311 0.000 2.098 78 K HA -0.066 4.255 4.320 0.002 0.000 0.203 78 K C 1.920 178.190 176.600 -0.551 0.000 1.051 78 K CA 1.018 57.123 56.287 -0.304 0.000 0.957 78 K CB 0.124 32.554 32.500 -0.117 0.000 0.738 78 K HN 0.163 nan 8.250 nan 0.000 0.447 79 E N 0.133 120.186 120.200 -0.245 0.000 2.158 79 E HA -0.061 4.290 4.350 0.002 0.000 0.191 79 E C 1.667 178.307 176.600 0.066 0.000 0.982 79 E CA 0.508 56.863 56.400 -0.075 0.000 0.823 79 E CB -0.002 29.806 29.700 0.179 0.000 0.766 79 E HN 0.105 nan 8.360 nan 0.000 0.468 80 F N 0.860 120.704 119.950 -0.176 0.000 2.126 80 F HA -0.094 4.433 4.527 0.000 0.000 0.299 80 F C -0.707 175.114 175.800 0.035 0.000 1.096 80 F CA 0.570 58.562 58.000 -0.015 0.000 1.255 80 F CB -1.614 37.383 39.000 -0.005 0.000 0.997 80 F HN 0.068 nan 8.300 nan 0.000 0.479 81 P HA -0.159 nan 4.420 nan 0.000 0.217 81 P C 1.396 178.781 177.300 0.142 0.000 1.150 81 P CA 1.436 64.570 63.100 0.057 0.000 0.832 81 P CB -0.197 31.479 31.700 -0.039 0.000 0.787 82 Y N -1.266 119.096 120.300 0.104 0.000 2.200 82 Y HA -0.071 4.480 4.550 0.002 0.000 0.290 82 Y C 2.440 178.359 175.900 0.033 0.000 1.137 82 Y CA 0.623 58.761 58.100 0.064 0.000 1.163 82 Y CB -1.703 36.789 38.460 0.053 0.000 0.988 82 Y HN -0.078 nan 8.280 nan 0.000 0.518 83 M N -0.416 119.257 119.600 0.122 0.000 2.108 83 M HA -0.218 4.263 4.480 0.002 0.000 0.261 83 M C 2.480 178.807 176.300 0.045 0.000 1.066 83 M CA 1.882 57.105 55.300 -0.129 0.000 1.107 83 M CB -0.498 31.810 32.600 -0.486 0.000 1.356 83 M HN 0.280 nan 8.290 nan 0.000 0.406 84 A N 0.352 123.317 122.820 0.243 0.000 1.877 84 A HA -0.214 4.107 4.320 0.002 0.000 0.216 84 A C 1.848 179.588 177.584 0.259 0.000 1.186 84 A CA 2.289 54.519 52.037 0.322 0.000 0.620 84 A CB -1.008 18.119 19.000 0.211 0.000 0.822 84 A HN 0.534 nan 8.150 nan 0.000 0.443 85 N N -0.619 118.204 118.700 0.206 0.000 2.120 85 N HA -0.165 4.576 4.740 0.002 0.000 0.188 85 N C 1.876 177.501 175.510 0.193 0.000 1.024 85 N CA 1.723 54.877 53.050 0.174 0.000 0.852 85 N CB -0.185 38.398 38.487 0.160 0.000 1.003 85 N HN 0.399 nan 8.380 nan 0.000 0.424 86 Q N -0.994 118.940 119.800 0.223 0.000 2.172 86 Q HA -0.110 4.231 4.340 0.002 0.000 0.200 86 Q C 1.515 177.756 176.000 0.401 0.000 0.964 86 Q CA 0.740 56.734 55.803 0.318 0.000 0.855 86 Q CB -0.511 28.400 28.738 0.288 0.000 0.918 86 Q HN 0.558 nan 8.270 nan 0.000 0.444 87 Y N 2.103 122.495 120.300 0.152 0.000 2.274 87 Y HA -0.187 4.364 4.550 0.001 0.000 0.290 87 Y C 1.856 177.836 175.900 0.133 0.000 1.145 87 Y CA 1.341 59.520 58.100 0.133 0.000 1.203 87 Y CB 0.055 38.586 38.460 0.118 0.000 0.984 87 Y HN 0.004 nan 8.280 nan 0.000 0.533 88 K N -1.430 119.051 120.400 0.136 0.000 2.152 88 K HA -0.256 4.065 4.320 0.002 0.000 0.206 88 K C 1.850 178.437 176.600 -0.022 0.000 1.048 88 K CA 1.730 58.027 56.287 0.017 0.000 0.933 88 K CB -0.309 32.233 32.500 0.070 0.000 0.721 88 K HN 0.469 nan 8.250 nan 0.000 0.447 89 H N -0.721 118.302 119.070 -0.078 0.000 2.399 89 H HA 0.050 4.608 4.556 0.003 0.000 0.300 89 H C 1.400 176.549 175.328 -0.298 0.000 1.048 89 H CA 1.162 57.085 56.048 -0.208 0.000 1.370 89 H CB 0.094 29.687 29.762 -0.282 0.000 1.428 89 H HN 0.026 nan 8.280 nan 0.000 0.534 90 F N 0.783 120.625 119.950 -0.181 0.000 2.512 90 F HA 0.140 4.667 4.527 -0.000 0.000 0.296 90 F C 2.439 178.094 175.800 -0.242 0.000 1.110 90 F CA 0.626 58.489 58.000 -0.228 0.000 1.446 90 F CB -0.076 38.889 39.000 -0.059 0.000 1.092 90 F HN 0.122 nan 8.300 nan 0.000 0.554 91 K N 0.771 121.034 120.400 -0.228 0.000 2.020 91 K HA -0.224 4.097 4.320 0.002 0.000 0.212 91 K C 2.147 178.637 176.600 -0.183 0.000 1.050 91 K CA 2.046 58.114 56.287 -0.364 0.000 0.929 91 K CB -0.326 31.686 32.500 -0.814 0.000 0.714 91 K HN 0.291 nan 8.250 nan 0.000 0.443 92 S N -0.022 115.560 115.700 -0.197 0.000 2.555 92 S HA -0.069 4.402 4.470 0.002 0.000 0.230 92 S C 1.334 175.866 174.600 -0.115 0.000 0.978 92 S CA 0.551 58.668 58.200 -0.138 0.000 0.934 92 S CB 0.033 63.149 63.200 -0.141 0.000 0.766 92 S HN 0.408 nan 8.310 nan 0.000 0.533 93 Q N 0.403 120.130 119.800 -0.120 0.000 2.319 93 Q HA 0.334 4.675 4.340 0.002 0.000 0.202 93 Q C 1.001 177.007 176.000 0.009 0.000 0.896 93 Q CA 0.221 55.979 55.803 -0.074 0.000 0.942 93 Q CB 0.506 29.166 28.738 -0.130 0.000 1.083 93 Q HN 0.758 nan 8.270 nan 0.000 0.510 94 G N 0.538 109.347 108.800 0.016 0.000 2.134 94 G HA2 -0.202 3.759 3.960 0.002 0.000 0.209 94 G HA3 -0.202 3.759 3.960 0.002 0.000 0.209 94 G C -0.132 174.810 174.900 0.070 0.000 0.993 94 G CA -0.223 44.901 45.100 0.039 0.000 0.669 94 G HN 0.188 nan 8.290 nan 0.000 0.519 95 V N 0.804 120.779 119.914 0.101 0.000 2.357 95 V HA 0.638 4.759 4.120 0.002 0.000 0.284 95 V C 0.220 176.413 176.094 0.164 0.000 1.018 95 V CA -0.682 61.679 62.300 0.102 0.000 0.841 95 V CB 1.624 33.468 31.823 0.035 0.000 0.991 95 V HN 0.411 nan 8.190 nan 0.000 0.437 96 E N 4.462 124.760 120.200 0.163 0.000 2.250 96 E HA 0.635 4.986 4.350 0.002 0.000 0.269 96 E C -1.025 175.669 176.600 0.157 0.000 1.018 96 E CA -0.389 56.148 56.400 0.228 0.000 0.873 96 E CB 1.492 31.287 29.700 0.159 0.000 1.134 96 E HN 0.572 nan 8.360 nan 0.000 0.403 97 I N 2.671 123.276 120.570 0.057 0.000 2.465 97 I HA 0.364 4.535 4.170 0.002 0.000 0.291 97 I C -1.061 175.001 176.117 -0.092 0.000 1.014 97 I CA -1.116 60.103 61.300 -0.134 0.000 1.093 97 I CB 1.972 39.610 38.000 -0.603 0.000 1.267 97 I HN 0.215 nan 8.210 nan 0.000 0.431 98 V N 5.605 125.484 119.914 -0.058 0.000 2.398 98 V HA 0.447 4.568 4.120 0.002 0.000 0.282 98 V C 0.067 176.094 176.094 -0.111 0.000 1.014 98 V CA -0.570 61.713 62.300 -0.028 0.000 0.838 98 V CB 1.546 33.404 31.823 0.058 0.000 1.018 98 V HN 0.806 nan 8.190 nan 0.000 0.432 99 A N 5.191 127.990 122.820 -0.035 0.000 2.366 99 A HA 0.673 4.994 4.320 0.002 0.000 0.322 99 A C -0.207 177.527 177.584 0.249 0.000 1.397 99 A CA -0.354 51.728 52.037 0.075 0.000 0.984 99 A CB 0.455 19.494 19.000 0.065 0.000 1.149 99 A HN 0.664 nan 8.150 nan 0.000 0.540 100 V N 4.880 124.735 119.914 -0.099 0.000 2.405 100 V HA 0.064 4.185 4.120 0.002 0.000 0.264 100 V C 0.785 176.663 176.094 -0.360 0.000 1.048 100 V CA -0.608 61.490 62.300 -0.336 0.000 0.966 100 V CB 0.379 31.625 31.823 -0.962 0.000 1.015 100 V HN 0.920 nan 8.190 nan 0.000 0.477 101 N N 4.021 122.442 118.700 -0.465 0.000 2.514 101 N HA 0.098 4.839 4.740 0.002 0.000 0.277 101 N C 0.374 175.566 175.510 -0.530 0.000 1.126 101 N CA -0.486 51.949 53.050 -1.025 0.000 0.978 101 N CB 2.001 39.917 38.487 -0.952 0.000 1.106 101 N HN 0.563 nan 8.380 nan 0.000 0.461 102 V N 1.637 121.261 119.914 -0.484 0.000 2.743 102 V HA 0.355 4.476 4.120 0.002 0.000 0.356 102 V C 1.201 177.242 176.094 -0.089 0.000 1.594 102 V CA 0.106 62.302 62.300 -0.173 0.000 1.652 102 V CB -0.824 30.972 31.823 -0.046 0.000 1.389 102 V HN 0.905 nan 8.190 nan 0.000 0.514 103 G N 0.535 109.265 108.800 -0.116 0.000 2.132 103 G HA2 -0.209 3.752 3.960 0.002 0.000 0.234 103 G HA3 -0.209 3.752 3.960 0.002 0.000 0.234 103 G C -0.080 174.796 174.900 -0.040 0.000 0.989 103 G CA 0.269 45.337 45.100 -0.055 0.000 0.676 103 G HN 0.709 nan 8.290 nan 0.000 0.522 104 E N 0.562 120.712 120.200 -0.083 0.000 2.312 104 E HA 0.535 4.886 4.350 0.002 0.000 0.259 104 E C 1.089 177.674 176.600 -0.024 0.000 1.122 104 E CA 0.002 56.382 56.400 -0.034 0.000 0.922 104 E CB 0.729 30.394 29.700 -0.059 0.000 1.109 104 E HN 0.519 nan 8.360 nan 0.000 0.442 105 S N 0.357 116.064 115.700 0.011 0.000 2.579 105 S HA 0.036 4.507 4.470 0.002 0.000 0.275 105 S C 0.796 175.419 174.600 0.038 0.000 1.345 105 S CA -0.389 57.825 58.200 0.023 0.000 1.031 105 S CB 0.985 64.206 63.200 0.034 0.000 0.892 105 S HN 0.462 nan 8.310 nan 0.000 0.529 106 K N 0.531 120.957 120.400 0.042 0.000 2.103 106 K HA -0.126 4.195 4.320 0.002 0.000 0.207 106 K C 1.782 178.447 176.600 0.108 0.000 1.048 106 K CA 1.438 57.767 56.287 0.069 0.000 0.930 106 K CB -0.482 32.049 32.500 0.052 0.000 0.716 106 K HN 0.656 nan 8.250 nan 0.000 0.444 107 I N 1.017 121.634 120.570 0.079 0.000 2.353 107 I HA -0.158 4.013 4.170 0.002 0.000 0.248 107 I C 2.019 178.230 176.117 0.157 0.000 1.119 107 I CA 1.037 62.392 61.300 0.092 0.000 1.417 107 I CB -0.281 37.744 38.000 0.042 0.000 1.078 107 I HN 0.073 nan 8.210 nan 0.000 0.421 108 A N -0.256 122.644 122.820 0.133 0.000 1.898 108 A HA -0.119 4.202 4.320 0.002 0.000 0.216 108 A C 2.350 180.069 177.584 0.225 0.000 1.181 108 A CA 2.061 54.194 52.037 0.160 0.000 0.620 108 A CB -1.204 17.864 19.000 0.113 0.000 0.819 108 A HN 0.301 nan 8.150 nan 0.000 0.442 109 V N 0.050 120.080 119.914 0.193 0.000 2.307 109 V HA -0.267 3.854 4.120 0.002 0.000 0.245 109 V C 2.574 178.878 176.094 0.351 0.000 1.045 109 V CA 2.137 64.606 62.300 0.281 0.000 1.024 109 V CB -1.040 30.895 31.823 0.186 0.000 0.651 109 V HN 0.816 nan 8.190 nan 0.000 0.449 110 H N 1.046 120.226 119.070 0.184 0.000 2.319 110 H HA -0.184 4.374 4.556 0.002 0.000 0.299 110 H C 2.149 177.566 175.328 0.148 0.000 1.092 110 H CA 2.453 58.588 56.048 0.145 0.000 1.302 110 H CB -0.301 29.516 29.762 0.090 0.000 1.373 110 H HN 0.552 nan 8.280 nan 0.000 0.497 111 N N -0.729 118.162 118.700 0.318 0.000 2.166 111 N HA -0.147 4.594 4.740 0.002 0.000 0.186 111 N C 1.859 177.458 175.510 0.148 0.000 1.019 111 N CA 0.984 54.163 53.050 0.214 0.000 0.856 111 N CB -0.205 38.413 38.487 0.219 0.000 0.993 111 N HN 0.183 nan 8.380 nan 0.000 0.426 112 F N 1.660 121.690 119.950 0.134 0.000 2.146 112 F HA -0.019 4.509 4.527 0.001 0.000 0.298 112 F C 2.234 178.114 175.800 0.134 0.000 1.096 112 F CA 1.168 59.286 58.000 0.197 0.000 1.275 112 F CB -0.103 39.082 39.000 0.308 0.000 1.008 112 F HN -0.057 nan 8.300 nan 0.000 0.480 113 M N 0.054 119.839 119.600 0.309 0.000 2.108 113 M HA -0.246 4.234 4.480 0.002 0.000 0.261 113 M C 2.333 178.570 176.300 -0.105 0.000 1.066 113 M CA 1.911 57.264 55.300 0.090 0.000 1.107 113 M CB -0.491 32.116 32.600 0.011 0.000 1.356 113 M HN 0.081 nan 8.290 nan 0.000 0.406 114 K N -0.034 120.256 120.400 -0.184 0.000 2.025 114 K HA -0.097 4.224 4.320 0.002 0.000 0.207 114 K C 1.933 178.388 176.600 -0.243 0.000 1.049 114 K CA 1.605 57.761 56.287 -0.218 0.000 0.933 114 K CB 0.043 32.404 32.500 -0.230 0.000 0.714 114 K HN 0.160 nan 8.250 nan 0.000 0.438 115 S N -0.014 115.486 115.700 -0.333 0.000 2.399 115 S HA -0.117 4.354 4.470 0.002 0.000 0.231 115 S C 0.754 174.844 174.600 -0.849 0.000 1.022 115 S CA 1.035 58.873 58.200 -0.603 0.000 0.983 115 S CB -0.161 62.561 63.200 -0.797 0.000 0.803 115 S HN 0.357 nan 8.310 nan 0.000 0.480 116 Y N 0.636 120.732 120.300 -0.340 0.000 2.681 116 Y HA 0.404 4.954 4.550 0.001 0.000 0.267 116 Y C 1.411 177.210 175.900 -0.168 0.000 1.166 116 Y CA -0.661 57.266 58.100 -0.290 0.000 1.209 116 Y CB -0.170 38.025 38.460 -0.442 0.000 1.161 116 Y HN 0.220 nan 8.280 nan 0.000 0.534 117 G N 0.895 109.636 108.800 -0.098 0.000 2.356 117 G HA2 -0.285 3.676 3.960 0.002 0.000 0.296 117 G HA3 -0.285 3.676 3.960 0.002 0.000 0.296 117 G C -0.006 174.819 174.900 -0.126 0.000 1.022 117 G CA 0.262 45.310 45.100 -0.087 0.000 0.961 117 G HN 0.174 nan 8.290 nan 0.000 0.510 118 V N 0.929 120.710 119.914 -0.222 0.000 2.529 118 V HA 0.219 4.340 4.120 0.002 0.000 0.292 118 V C 1.123 176.915 176.094 -0.503 0.000 1.028 118 V CA 0.731 62.684 62.300 -0.577 0.000 1.074 118 V CB 1.110 32.538 31.823 -0.660 0.000 0.958 118 V HN 0.754 nan 8.190 nan 0.000 0.481 119 N N 3.452 121.831 118.700 -0.536 0.000 2.194 119 N HA 0.138 4.879 4.740 0.002 0.000 0.231 119 N C -0.574 174.872 175.510 -0.108 0.000 1.247 119 N CA -0.365 52.578 53.050 -0.179 0.000 0.884 119 N CB 0.340 38.859 38.487 0.053 0.000 1.146 119 N HN 0.467 nan 8.380 nan 0.000 0.516 120 F N -1.155 118.652 119.950 -0.239 0.000 2.618 120 F HA 0.862 5.389 4.527 0.001 0.000 0.332 120 F C -2.769 172.868 175.800 -0.271 0.000 1.061 120 F CA -3.192 54.501 58.000 -0.511 0.000 0.974 120 F CB -0.268 38.135 39.000 -0.995 0.000 1.310 120 F HN -0.331 nan 8.300 nan 0.000 0.491 121 P HA 0.246 nan 4.420 nan 0.000 0.267 121 P C -1.074 176.327 177.300 0.168 0.000 1.205 121 P CA -0.034 63.126 63.100 0.100 0.000 0.765 121 P CB 1.023 32.776 31.700 0.088 0.000 0.828 122 V N 4.907 124.908 119.914 0.144 0.000 2.531 122 V HA 0.393 4.513 4.120 0.002 0.000 0.301 122 V C 0.289 176.476 176.094 0.154 0.000 1.034 122 V CA -0.648 61.786 62.300 0.222 0.000 0.865 122 V CB 2.042 34.041 31.823 0.293 0.000 0.995 122 V HN 0.381 nan 8.190 nan 0.000 0.424 123 V N 3.504 123.484 119.914 0.110 0.000 2.994 123 V HA 0.709 4.830 4.120 0.002 0.000 0.318 123 V C -0.606 175.480 176.094 -0.013 0.000 1.085 123 V CA -1.011 61.312 62.300 0.038 0.000 0.998 123 V CB 2.083 33.905 31.823 -0.002 0.000 1.063 123 V HN 0.628 nan 8.190 nan 0.000 0.447 124 L N 1.810 123.021 121.223 -0.021 0.000 2.276 124 L HA 0.483 4.823 4.340 0.002 0.000 0.286 124 L C -0.445 176.388 176.870 -0.062 0.000 1.024 124 L CA -0.268 54.539 54.840 -0.054 0.000 0.826 124 L CB 1.179 43.227 42.059 -0.019 0.000 1.211 124 L HN 0.717 nan 8.230 nan 0.000 0.422 125 D N 1.781 122.123 120.400 -0.098 0.000 2.713 125 D HA 0.007 4.648 4.640 0.002 0.000 0.229 125 D C 1.639 177.916 176.300 -0.038 0.000 1.136 125 D CA -0.042 53.920 54.000 -0.063 0.000 1.010 125 D CB 0.652 41.416 40.800 -0.060 0.000 1.084 125 D HN 0.661 nan 8.370 nan 0.000 0.495 126 T N -0.337 114.203 114.554 -0.024 0.000 2.685 126 T HA -0.313 4.038 4.350 0.002 0.000 0.268 126 T C 1.032 175.729 174.700 -0.005 0.000 1.034 126 T CA 1.763 63.855 62.100 -0.014 0.000 1.149 126 T CB -0.182 68.685 68.868 -0.002 0.000 0.860 126 T HN 0.364 nan 8.240 nan 0.000 0.449 127 D N -0.086 120.315 120.400 0.002 0.000 2.440 127 D HA 0.224 4.865 4.640 0.002 0.000 0.216 127 D C 0.793 177.099 176.300 0.010 0.000 1.150 127 D CA -0.597 53.407 54.000 0.006 0.000 0.832 127 D CB -0.384 40.422 40.800 0.011 0.000 0.992 127 D HN 0.507 nan 8.370 nan 0.000 0.502 128 R N -0.534 119.972 120.500 0.011 0.000 3.953 128 R HA -0.262 4.079 4.340 0.002 0.000 0.340 128 R C 1.102 177.419 176.300 0.027 0.000 1.195 128 R CA 1.151 57.264 56.100 0.021 0.000 0.929 128 R CB -2.199 28.110 30.300 0.016 0.000 1.402 128 R HN 0.333 nan 8.270 nan 0.000 0.540 129 Q N 0.051 119.871 119.800 0.032 0.000 2.079 129 Q HA -0.086 4.255 4.340 0.002 0.000 0.200 129 Q C 1.901 177.941 176.000 0.068 0.000 0.974 129 Q CA 1.773 57.601 55.803 0.042 0.000 0.840 129 Q CB 0.168 28.933 28.738 0.045 0.000 0.898 129 Q HN 0.342 nan 8.270 nan 0.000 0.430 130 V N 1.315 121.281 119.914 0.086 0.000 2.427 130 V HA -0.248 3.873 4.120 0.002 0.000 0.248 130 V C 2.194 178.387 176.094 0.165 0.000 1.051 130 V CA 1.351 63.739 62.300 0.145 0.000 1.048 130 V CB -0.565 31.279 31.823 0.034 0.000 0.666 130 V HN 0.390 nan 8.190 nan 0.000 0.456 131 L N 0.085 121.371 121.223 0.106 0.000 2.012 131 L HA -0.239 4.102 4.340 0.002 0.000 0.210 131 L C 2.316 179.110 176.870 -0.127 0.000 1.073 131 L CA 2.155 56.924 54.840 -0.118 0.000 0.748 131 L CB -0.497 41.546 42.059 -0.027 0.000 0.891 131 L HN 0.319 nan 8.230 nan 0.000 0.431 132 D N 0.265 120.647 120.400 -0.031 0.000 2.117 132 D HA -0.154 4.487 4.640 0.002 0.000 0.198 132 D C 2.262 178.550 176.300 -0.021 0.000 0.982 132 D CA 1.444 55.428 54.000 -0.026 0.000 0.828 132 D CB -0.196 40.600 40.800 -0.007 0.000 0.967 132 D HN 0.535 nan 8.370 nan 0.000 0.464 133 A N 0.058 122.893 122.820 0.024 0.000 1.940 133 A HA -0.213 4.108 4.320 0.002 0.000 0.219 133 A C 1.623 179.147 177.584 -0.100 0.000 1.176 133 A CA 1.192 53.234 52.037 0.009 0.000 0.631 133 A CB -0.854 18.213 19.000 0.113 0.000 0.814 133 A HN 0.269 nan 8.150 nan 0.000 0.446 134 Y N -1.057 119.106 120.300 -0.227 0.000 2.466 134 Y HA 0.206 4.757 4.550 0.001 0.000 0.272 134 Y C 0.523 176.298 175.900 -0.208 0.000 1.169 134 Y CA -0.157 57.733 58.100 -0.350 0.000 1.285 134 Y CB -0.132 37.891 38.460 -0.729 0.000 1.078 134 Y HN 0.483 nan 8.280 nan 0.000 0.523 135 D N -0.004 120.358 120.400 -0.063 0.000 2.686 135 D HA -0.168 4.473 4.640 0.002 0.000 0.235 135 D C -0.881 175.408 176.300 -0.019 0.000 1.160 135 D CA 0.269 54.247 54.000 -0.037 0.000 0.645 135 D CB -0.879 39.908 40.800 -0.023 0.000 1.039 135 D HN -0.047 nan 8.370 nan 0.000 0.423 136 V N 0.835 120.691 119.914 -0.096 0.000 2.530 136 V HA 0.386 4.507 4.120 0.002 0.000 0.282 136 V C 1.230 177.289 176.094 -0.057 0.000 1.048 136 V CA 0.681 62.918 62.300 -0.105 0.000 0.997 136 V CB 1.515 33.131 31.823 -0.345 0.000 0.987 136 V HN 0.338 nan 8.190 nan 0.000 0.477 137 S N 4.896 120.582 115.700 -0.023 0.000 3.200 137 S HA 0.330 4.801 4.470 0.002 0.000 0.209 137 S C -1.835 172.775 174.600 0.017 0.000 0.869 137 S CA -0.019 58.179 58.200 -0.004 0.000 0.820 137 S CB -0.030 63.168 63.200 -0.003 0.000 0.834 137 S HN 0.746 nan 8.310 nan 0.000 0.622 138 P HA 0.368 nan 4.420 nan 0.000 0.275 138 P C -1.404 175.926 177.300 0.050 0.000 1.228 138 P CA -0.073 63.049 63.100 0.036 0.000 0.786 138 P CB 0.748 32.459 31.700 0.019 0.000 0.927 139 L N 4.345 125.620 121.223 0.087 0.000 2.341 139 L HA 0.478 4.819 4.340 0.002 0.000 0.278 139 L C -1.781 175.126 176.870 0.062 0.000 1.005 139 L CA -1.984 52.907 54.840 0.086 0.000 0.818 139 L CB 2.090 44.216 42.059 0.112 0.000 1.259 139 L HN 0.333 nan 8.230 nan 0.000 0.418 140 P HA 0.406 nan 4.420 nan 0.000 0.280 140 P C -0.973 176.362 177.300 0.059 0.000 1.272 140 P CA -0.383 62.770 63.100 0.088 0.000 0.819 140 P CB 1.814 33.584 31.700 0.117 0.000 1.122 141 T N 0.066 114.672 114.554 0.086 0.000 2.916 141 T HA 0.442 4.793 4.350 0.002 0.000 0.298 141 T C -0.815 173.857 174.700 -0.046 0.000 1.031 141 T CA -0.236 61.836 62.100 -0.048 0.000 0.993 141 T CB 1.276 70.095 68.868 -0.082 0.000 1.045 141 T HN 0.306 nan 8.240 nan 0.000 0.454 142 T N 3.151 117.526 114.554 -0.297 0.000 2.824 142 T HA 0.644 4.995 4.350 0.002 0.000 0.282 142 T C -1.078 173.291 174.700 -0.552 0.000 0.993 142 T CA -0.443 61.435 62.100 -0.370 0.000 0.967 142 T CB 0.415 68.968 68.868 -0.525 0.000 0.960 142 T HN 0.328 nan 8.240 nan 0.000 0.441 143 F N 2.550 122.361 119.950 -0.233 0.000 2.444 143 F HA 0.502 5.031 4.527 0.003 0.000 0.342 143 F C 0.064 175.735 175.800 -0.214 0.000 1.121 143 F CA -1.146 56.776 58.000 -0.130 0.000 0.997 143 F CB 1.081 40.137 39.000 0.093 0.000 1.130 143 F HN 0.211 nan 8.300 nan 0.000 0.454 144 L N 5.527 126.715 121.223 -0.058 0.000 2.255 144 L HA 0.480 4.821 4.340 0.002 0.000 0.289 144 L C -0.502 176.400 176.870 0.053 0.000 1.046 144 L CA -0.306 54.499 54.840 -0.058 0.000 0.816 144 L CB 0.692 42.686 42.059 -0.108 0.000 1.197 144 L HN 0.541 nan 8.230 nan 0.000 0.427 145 I N 4.014 124.631 120.570 0.078 0.000 2.362 145 I HA 0.214 4.385 4.170 0.002 0.000 0.289 145 I C 0.400 176.556 176.117 0.065 0.000 0.994 145 I CA -0.465 60.890 61.300 0.092 0.000 1.158 145 I CB 1.454 39.526 38.000 0.120 0.000 1.315 145 I HN 0.695 nan 8.210 nan 0.000 0.451 146 N N 6.231 124.963 118.700 0.053 0.000 2.347 146 N HA 0.249 4.990 4.740 0.002 0.000 0.253 146 N C -2.200 173.333 175.510 0.038 0.000 1.274 146 N CA -1.400 51.676 53.050 0.043 0.000 0.941 146 N CB 0.593 39.102 38.487 0.036 0.000 1.200 146 N HN 0.194 nan 8.380 nan 0.000 0.514 147 P HA -0.100 nan 4.420 nan 0.000 0.221 147 P C 0.289 177.601 177.300 0.020 0.000 1.145 147 P CA 1.284 64.400 63.100 0.027 0.000 0.795 147 P CB 0.103 31.819 31.700 0.026 0.000 0.775 148 E N -1.528 118.683 120.200 0.020 0.000 2.482 148 E HA 0.168 4.519 4.350 0.002 0.000 0.196 148 E C 1.470 178.077 176.600 0.012 0.000 1.047 148 E CA 0.785 57.194 56.400 0.014 0.000 0.869 148 E CB -0.866 28.842 29.700 0.014 0.000 0.836 148 E HN 0.159 nan 8.360 nan 0.000 0.520 149 G N 0.498 109.309 108.800 0.019 0.000 2.132 149 G HA2 -0.232 3.728 3.960 0.002 0.000 0.234 149 G HA3 -0.232 3.728 3.960 0.002 0.000 0.234 149 G C -0.132 174.784 174.900 0.027 0.000 0.989 149 G CA -0.071 45.041 45.100 0.020 0.000 0.676 149 G HN 0.027 nan 8.290 nan 0.000 0.522 150 K N 0.326 120.745 120.400 0.032 0.000 2.164 150 K HA 0.633 4.954 4.320 0.002 0.000 0.258 150 K C 0.269 176.903 176.600 0.056 0.000 0.951 150 K CA -0.898 55.410 56.287 0.034 0.000 0.844 150 K CB 2.432 34.947 32.500 0.024 0.000 1.099 150 K HN 0.095 nan 8.250 nan 0.000 0.435 151 V N 3.216 123.172 119.914 0.070 0.000 2.439 151 V HA -0.013 4.108 4.120 0.002 0.000 0.271 151 V C 1.457 177.592 176.094 0.068 0.000 1.040 151 V CA -0.145 62.221 62.300 0.110 0.000 1.002 151 V CB 0.658 32.583 31.823 0.171 0.000 1.000 151 V HN 0.666 nan 8.190 nan 0.000 0.477 152 V N 1.965 121.909 119.914 0.049 0.000 3.590 152 V HA 0.428 4.549 4.120 0.002 0.000 0.265 152 V C 0.518 176.609 176.094 -0.005 0.000 1.239 152 V CA 0.555 62.869 62.300 0.023 0.000 1.117 152 V CB -0.329 31.508 31.823 0.024 0.000 0.818 152 V HN 0.770 nan 8.190 nan 0.000 0.451 153 K N -0.242 120.139 120.400 -0.032 0.000 2.598 153 K HA 0.602 4.923 4.320 0.002 0.000 0.271 153 K C -2.203 174.286 176.600 -0.183 0.000 0.947 153 K CA -0.523 55.698 56.287 -0.110 0.000 0.854 153 K CB 2.906 35.300 32.500 -0.176 0.000 1.401 153 K HN -0.032 nan 8.250 nan 0.000 0.415 154 V N 3.348 123.120 119.914 -0.237 0.000 2.444 154 V HA 0.429 4.550 4.120 0.002 0.000 0.294 154 V C -0.715 175.151 176.094 -0.380 0.000 1.022 154 V CA -0.838 61.216 62.300 -0.410 0.000 0.850 154 V CB 1.615 33.226 31.823 -0.354 0.000 0.992 154 V HN 0.478 nan 8.190 nan 0.000 0.426 155 V N 4.333 123.977 119.914 -0.449 0.000 2.384 155 V HA 0.423 4.544 4.120 0.002 0.000 0.287 155 V C 0.928 176.883 176.094 -0.232 0.000 1.020 155 V CA 0.127 62.239 62.300 -0.313 0.000 0.850 155 V CB 1.637 33.246 31.823 -0.356 0.000 0.987 155 V HN 1.014 nan 8.190 nan 0.000 0.436 156 T N 0.254 114.725 114.554 -0.138 0.000 3.003 156 T HA 0.290 4.641 4.350 0.002 0.000 0.261 156 T C 0.805 175.492 174.700 -0.021 0.000 1.003 156 T CA 0.430 62.480 62.100 -0.084 0.000 0.917 156 T CB 0.531 69.353 68.868 -0.077 0.000 1.084 156 T HN 0.750 nan 8.240 nan 0.000 0.522 157 G N 1.933 110.732 108.800 -0.001 0.000 2.522 157 G HA2 0.497 4.458 3.960 0.002 0.000 0.304 157 G HA3 0.497 4.458 3.960 0.002 0.000 0.304 157 G C 0.095 175.036 174.900 0.069 0.000 1.210 157 G CA -0.277 44.845 45.100 0.037 0.000 0.960 157 G HN 0.473 nan 8.290 nan 0.000 0.497 158 T N -1.845 112.756 114.554 0.079 0.000 2.860 158 T HA 0.541 4.891 4.350 0.002 0.000 0.299 158 T C 0.169 174.952 174.700 0.139 0.000 1.045 158 T CA -0.132 62.031 62.100 0.105 0.000 1.071 158 T CB 0.758 69.682 68.868 0.093 0.000 0.985 158 T HN 0.325 nan 8.240 nan 0.000 0.537 159 M N 2.189 121.896 119.600 0.179 0.000 2.464 159 M HA 0.389 4.870 4.480 0.002 0.000 0.308 159 M C 0.273 176.684 176.300 0.185 0.000 1.127 159 M CA -0.925 54.494 55.300 0.198 0.000 0.913 159 M CB 2.749 35.520 32.600 0.286 0.000 1.689 159 M HN 0.973 nan 8.290 nan 0.000 0.445 160 T N -2.761 111.834 114.554 0.069 0.000 2.881 160 T HA 0.281 4.632 4.350 0.002 0.000 0.278 160 T C 0.794 175.405 174.700 -0.148 0.000 0.982 160 T CA -0.665 61.398 62.100 -0.061 0.000 0.989 160 T CB 1.593 70.403 68.868 -0.097 0.000 1.058 160 T HN 0.839 nan 8.240 nan 0.000 0.529 161 E N 0.268 120.199 120.200 -0.449 0.000 2.110 161 E HA -0.127 4.224 4.350 0.002 0.000 0.193 161 E C 2.120 178.644 176.600 -0.127 0.000 0.988 161 E CA 1.079 57.289 56.400 -0.316 0.000 0.804 161 E CB -0.222 29.191 29.700 -0.477 0.000 0.745 161 E HN 0.679 nan 8.360 nan 0.000 0.458 162 S N 0.312 115.921 115.700 -0.152 0.000 2.370 162 S HA -0.188 4.283 4.470 0.002 0.000 0.226 162 S C 1.873 176.420 174.600 -0.088 0.000 1.033 162 S CA 1.420 59.563 58.200 -0.095 0.000 1.011 162 S CB -0.159 62.974 63.200 -0.111 0.000 0.852 162 S HN 0.310 nan 8.310 nan 0.000 0.457 163 M N 0.497 120.002 119.600 -0.158 0.000 2.132 163 M HA -0.023 4.458 4.480 0.002 0.000 0.263 163 M C 1.967 178.019 176.300 -0.414 0.000 1.065 163 M CA 1.389 56.471 55.300 -0.363 0.000 1.122 163 M CB -0.531 31.897 32.600 -0.286 0.000 1.365 163 M HN 0.248 nan 8.290 nan 0.000 0.411 164 I N -0.914 119.610 120.570 -0.076 0.000 2.226 164 I HA -0.325 3.846 4.170 0.002 0.000 0.245 164 I C 2.496 178.607 176.117 -0.010 0.000 1.100 164 I CA 1.503 62.842 61.300 0.066 0.000 1.374 164 I CB -0.566 37.465 38.000 0.052 0.000 1.057 164 I HN 0.337 nan 8.210 nan 0.000 0.413 165 H N 1.205 120.250 119.070 -0.042 0.000 2.321 165 H HA -0.203 4.354 4.556 0.003 0.000 0.300 165 H C 1.825 177.180 175.328 0.044 0.000 1.087 165 H CA 2.124 58.224 56.048 0.087 0.000 1.319 165 H CB -0.022 29.793 29.762 0.089 0.000 1.379 165 H HN 0.220 nan 8.280 nan 0.000 0.501 166 D N -0.454 119.941 120.400 -0.009 0.000 2.144 166 D HA -0.154 4.487 4.640 0.002 0.000 0.199 166 D C 1.842 178.122 176.300 -0.034 0.000 0.984 166 D CA 0.990 54.956 54.000 -0.057 0.000 0.834 166 D CB -0.398 40.334 40.800 -0.113 0.000 0.955 166 D HN 0.457 nan 8.370 nan 0.000 0.465 167 Y N 0.560 120.857 120.300 -0.005 0.000 2.224 167 Y HA -0.031 4.521 4.550 0.003 0.000 0.289 167 Y C 2.479 178.336 175.900 -0.071 0.000 1.146 167 Y CA 0.536 58.647 58.100 0.018 0.000 1.182 167 Y CB -0.657 37.891 38.460 0.148 0.000 0.983 167 Y HN -0.016 nan 8.280 nan 0.000 0.524 168 M N -0.730 118.787 119.600 -0.138 0.000 2.319 168 M HA -0.188 4.293 4.480 0.002 0.000 0.265 168 M C 1.667 177.667 176.300 -0.500 0.000 1.068 168 M CA 1.290 56.259 55.300 -0.552 0.000 1.118 168 M CB -0.444 31.283 32.600 -1.455 0.000 1.395 168 M HN 0.298 nan 8.290 nan 0.000 0.435 169 N N 0.149 118.681 118.700 -0.279 0.000 2.331 169 N HA -0.110 4.631 4.740 0.002 0.000 0.180 169 N C 1.428 176.953 175.510 0.024 0.000 1.019 169 N CA 0.501 53.548 53.050 -0.005 0.000 0.881 169 N CB 0.148 38.661 38.487 0.044 0.000 0.972 169 N HN 0.118 nan 8.380 nan 0.000 0.435 170 L N 1.016 122.256 121.223 0.028 0.000 2.131 170 L HA -0.060 4.281 4.340 0.002 0.000 0.210 170 L C 1.582 178.478 176.870 0.043 0.000 1.092 170 L CA 1.437 56.313 54.840 0.059 0.000 0.759 170 L CB -0.304 41.819 42.059 0.105 0.000 0.903 170 L HN 0.306 nan 8.230 nan 0.000 0.435 171 I N -4.470 116.114 120.570 0.023 0.000 4.009 171 I HA 0.184 4.354 4.170 0.002 0.000 0.331 171 I C 0.720 176.854 176.117 0.028 0.000 1.462 171 I CA -0.416 60.901 61.300 0.028 0.000 1.117 171 I CB -0.192 37.830 38.000 0.037 0.000 1.091 171 I HN -0.076 nan 8.210 nan 0.000 0.410 172 K N 2.818 123.239 120.400 0.035 0.000 2.368 172 K HA 0.251 4.572 4.320 0.002 0.000 0.282 172 K C -1.585 175.053 176.600 0.063 0.000 1.035 172 K CA -1.148 55.185 56.287 0.076 0.000 0.973 172 K CB 1.234 33.824 32.500 0.149 0.000 0.957 172 K HN -0.096 nan 8.250 nan 0.000 0.474 173 P HA -0.098 nan 4.420 nan 0.000 0.216 173 P C 0.213 177.536 177.300 0.038 0.000 1.150 173 P CA 0.783 63.907 63.100 0.040 0.000 0.837 173 P CB 0.100 31.820 31.700 0.033 0.000 0.786 174 G N 0.000 108.825 108.800 0.042 0.000 5.446 174 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 174 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 174 G CA 0.000 45.121 45.100 0.036 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925