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 2bxx_1_B DATA FIRST_RESID 27 DATA SEQUENCE HMSSGNASWF QAIKAKKLNT PPPKFEGSGV PDNENIKPSQ QHGYWRRQAR DATA SEQUENCE FKPGKGGRCP VPDAWYFYYT GTGPAADLNW GDTQDGIVWV AAKGADTKSR DATA SEQUENCE SNQGTRDPDK FDQYPLRFSD GGPDGNFRWD FIPL 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 27 H HA 0.000 nan 4.556 nan 0.000 0.296 27 H C 0.000 175.318 175.328 -0.017 0.000 0.993 27 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 27 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 28 M N 4.811 124.133 119.600 -0.462 0.000 2.023 28 M HA 0.385 4.872 4.480 0.012 0.000 0.325 28 M C -0.810 175.244 176.300 -0.411 0.000 0.963 28 M CA -0.567 54.554 55.300 -0.298 0.000 0.928 28 M CB 0.728 33.225 32.600 -0.172 0.000 1.429 28 M HN 0.635 nan 8.290 nan 0.000 0.404 29 S N 2.237 117.821 115.700 -0.194 0.000 2.457 29 S HA 0.016 4.494 4.470 0.012 0.000 0.294 29 S C 1.190 175.743 174.600 -0.078 0.000 1.201 29 S CA -0.133 58.032 58.200 -0.058 0.000 1.112 29 S CB 0.135 63.386 63.200 0.085 0.000 1.018 29 S HN 0.818 nan 8.310 nan 0.000 0.511 30 S N 2.270 117.915 115.700 -0.091 0.000 2.603 30 S HA 0.102 4.579 4.470 0.012 0.000 0.220 30 S C 1.105 175.667 174.600 -0.062 0.000 0.967 30 S CA -0.267 57.886 58.200 -0.078 0.000 0.920 30 S CB -0.312 62.842 63.200 -0.077 0.000 0.773 30 S HN 0.771 nan 8.310 nan 0.000 0.529 31 G N 3.715 112.487 108.800 -0.047 0.000 2.138 31 G HA2 0.139 4.106 3.960 0.012 0.000 0.256 31 G HA3 0.139 4.106 3.960 0.012 0.000 0.256 31 G C 0.713 175.569 174.900 -0.073 0.000 1.141 31 G CA 0.222 45.291 45.100 -0.052 0.000 0.967 31 G HN 0.733 nan 8.290 nan 0.000 0.435 32 N N 1.821 120.476 118.700 -0.075 0.000 1.073 32 N HA -0.226 4.521 4.740 0.012 0.000 0.127 32 N C 0.323 175.762 175.510 -0.119 0.000 0.605 32 N CA 1.028 54.025 53.050 -0.088 0.000 0.860 32 N CB -0.706 37.742 38.487 -0.064 0.000 1.302 32 N HN 2.127 nan 8.380 nan 0.000 0.586 33 A N -0.406 122.354 122.820 -0.100 0.000 2.020 33 A HA 0.393 4.720 4.320 0.012 0.000 0.257 33 A C -0.317 177.126 177.584 -0.235 0.000 0.898 33 A CA 0.250 52.184 52.037 -0.171 0.000 0.676 33 A CB -0.134 18.726 19.000 -0.233 0.000 0.812 33 A HN 1.176 nan 8.150 nan 0.000 0.333 34 S N 0.753 116.276 115.700 -0.295 0.000 2.560 34 S HA 0.283 4.760 4.470 0.012 0.000 0.284 34 S C 0.990 175.345 174.600 -0.408 0.000 1.327 34 S CA 0.716 58.617 58.200 -0.498 0.000 1.055 34 S CB -0.005 62.940 63.200 -0.424 0.000 0.868 34 S HN 0.766 nan 8.310 nan 0.000 0.506 35 W N 3.362 124.398 121.300 -0.441 0.000 2.421 35 W HA 0.110 4.777 4.660 0.011 0.000 0.270 35 W C 0.195 176.162 176.519 -0.920 0.000 1.233 35 W CA -0.178 56.688 57.345 -0.799 0.000 1.226 35 W CB 0.017 28.909 29.460 -0.947 0.000 1.121 35 W HN 0.526 nan 8.180 nan 0.000 0.579 36 F N 0.508 120.438 119.950 -0.033 0.000 2.523 36 F HA 0.217 4.752 4.527 0.012 0.000 0.329 36 F C 0.856 176.691 175.800 0.057 0.000 1.061 36 F CA -1.582 56.427 58.000 0.015 0.000 0.967 36 F CB 0.517 39.487 39.000 -0.049 0.000 1.218 36 F HN -0.253 nan 8.300 nan 0.000 0.480 37 Q N 1.636 121.610 119.800 0.290 0.000 2.540 37 Q HA 0.463 4.810 4.340 0.012 0.000 0.256 37 Q C -0.486 175.618 176.000 0.172 0.000 1.084 37 Q CA -0.600 55.344 55.803 0.234 0.000 0.956 37 Q CB 0.554 29.428 28.738 0.228 0.000 1.303 37 Q HN 0.722 nan 8.270 nan 0.000 0.509 38 A N 2.134 124.972 122.820 0.031 0.000 2.304 38 A HA 0.514 4.841 4.320 0.012 0.000 0.271 38 A C 0.260 177.886 177.584 0.071 0.000 1.091 38 A CA -0.902 51.002 52.037 -0.222 0.000 0.812 38 A CB 0.142 18.727 19.000 -0.693 0.000 1.056 38 A HN 0.758 nan 8.150 nan 0.000 0.489 39 I N -1.618 119.021 120.570 0.114 0.000 2.499 39 I HA 0.636 4.813 4.170 0.012 0.000 0.296 39 I C -0.455 175.831 176.117 0.281 0.000 0.992 39 I CA -0.674 60.735 61.300 0.181 0.000 1.297 39 I CB 1.352 39.297 38.000 -0.090 0.000 1.410 39 I HN 0.487 nan 8.210 nan 0.000 0.507 40 K N 4.288 124.915 120.400 0.378 0.000 2.324 40 K HA 0.669 4.997 4.320 0.012 0.000 0.253 40 K C -0.626 176.154 176.600 0.300 0.000 0.932 40 K CA -0.804 55.681 56.287 0.329 0.000 0.799 40 K CB 2.252 34.867 32.500 0.192 0.000 1.154 40 K HN 0.829 nan 8.250 nan 0.000 0.425 41 A N 2.301 125.215 122.820 0.156 0.000 2.498 41 A HA 0.049 4.377 4.320 0.012 0.000 0.239 41 A C 0.620 178.068 177.584 -0.227 0.000 1.068 41 A CA 0.156 51.959 52.037 -0.389 0.000 0.766 41 A CB 0.230 19.073 19.000 -0.262 0.000 1.003 41 A HN 0.855 nan 8.150 nan 0.000 0.497 42 K N 0.532 120.747 120.400 -0.308 0.000 2.228 42 K HA -0.040 4.287 4.320 0.012 0.000 0.202 42 K C 0.332 176.855 176.600 -0.127 0.000 1.051 42 K CA 1.464 57.652 56.287 -0.165 0.000 0.960 42 K CB -0.058 32.346 32.500 -0.161 0.000 0.743 42 K HN 0.830 nan 8.250 nan 0.000 0.458 43 K N -0.294 120.014 120.400 -0.154 0.000 2.522 43 K HA 0.334 4.661 4.320 0.012 0.000 0.275 43 K C -0.749 175.796 176.600 -0.092 0.000 1.006 43 K CA -0.902 55.324 56.287 -0.101 0.000 0.890 43 K CB 1.178 33.626 32.500 -0.087 0.000 1.475 43 K HN -0.213 nan 8.250 nan 0.000 0.441 44 L N 1.447 122.634 121.223 -0.060 0.000 2.482 44 L HA 0.057 4.404 4.340 0.012 0.000 0.273 44 L C 0.809 177.656 176.870 -0.038 0.000 1.228 44 L CA 0.290 55.104 54.840 -0.044 0.000 0.827 44 L CB -0.108 41.933 42.059 -0.030 0.000 1.099 44 L HN 1.005 nan 8.230 nan 0.000 0.494 45 N N 0.027 118.717 118.700 -0.017 0.000 2.746 45 N HA -0.157 4.590 4.740 0.012 0.000 0.250 45 N C -0.851 174.652 175.510 -0.011 0.000 1.055 45 N CA 0.192 53.240 53.050 -0.003 0.000 0.699 45 N CB -0.266 38.217 38.487 -0.006 0.000 0.919 45 N HN 0.717 nan 8.380 nan 0.000 0.548 46 T N 1.715 116.268 114.554 -0.002 0.000 2.794 46 T HA 0.485 4.842 4.350 0.012 0.000 0.280 46 T C -2.133 172.619 174.700 0.085 0.000 0.987 46 T CA -0.788 61.293 62.100 -0.031 0.000 0.993 46 T CB 1.802 70.555 68.868 -0.192 0.000 0.939 46 T HN 0.136 nan 8.240 nan 0.000 0.449 47 P HA 0.291 nan 4.420 nan 0.000 0.271 47 P C -2.556 174.840 177.300 0.161 0.000 1.233 47 P CA -1.315 61.847 63.100 0.102 0.000 0.789 47 P CB -0.448 31.273 31.700 0.035 0.000 0.951 48 P HA 0.093 nan 4.420 nan 0.000 0.268 48 P C -2.293 174.700 177.300 -0.512 0.000 1.208 48 P CA -0.848 62.097 63.100 -0.259 0.000 0.777 48 P CB -1.021 30.569 31.700 -0.183 0.000 0.875 49 P HA 0.113 nan 4.420 nan 0.000 0.271 49 P C -0.792 175.921 177.300 -0.978 0.000 1.216 49 P CA 0.208 62.503 63.100 -1.342 0.000 0.771 49 P CB 0.632 30.961 31.700 -2.286 0.000 0.864 50 K N 2.497 122.439 120.400 -0.762 0.000 2.138 50 K HA 0.552 4.879 4.320 0.012 0.000 0.263 50 K C -0.521 175.622 176.600 -0.760 0.000 0.965 50 K CA -0.446 55.528 56.287 -0.522 0.000 0.868 50 K CB 1.009 33.355 32.500 -0.257 0.000 1.083 50 K HN 0.319 nan 8.250 nan 0.000 0.443 51 F N 0.904 120.701 119.950 -0.256 0.000 2.482 51 F HA 0.183 4.716 4.527 0.010 0.000 0.331 51 F C 1.616 177.323 175.800 -0.154 0.000 1.115 51 F CA -0.697 57.138 58.000 -0.275 0.000 0.955 51 F CB 1.809 40.639 39.000 -0.284 0.000 1.136 51 F HN 0.693 nan 8.300 nan 0.000 0.452 52 E N 1.943 122.147 120.200 0.007 0.000 2.077 52 E HA -0.035 4.322 4.350 0.012 0.000 0.193 52 E C 1.328 177.959 176.600 0.052 0.000 0.989 52 E CA 1.344 57.752 56.400 0.013 0.000 0.800 52 E CB 0.103 29.801 29.700 -0.004 0.000 0.746 52 E HN 0.890 nan 8.360 nan 0.000 0.452 53 G N -0.634 108.210 108.800 0.073 0.000 3.134 53 G HA2 0.054 4.021 3.960 0.012 0.000 0.158 53 G HA3 0.054 4.021 3.960 0.012 0.000 0.158 53 G C 0.955 175.908 174.900 0.090 0.000 1.334 53 G CA 0.368 45.514 45.100 0.077 0.000 1.001 53 G HN 0.277 nan 8.290 nan 0.000 0.600 54 S N -1.098 114.648 115.700 0.077 0.000 2.368 54 S HA 0.202 4.679 4.470 0.012 0.000 0.225 54 S C 2.040 176.645 174.600 0.008 0.000 1.030 54 S CA 1.705 59.950 58.200 0.074 0.000 0.999 54 S CB -0.522 62.719 63.200 0.069 0.000 0.844 54 S HN 2.366 nan 8.310 nan 0.000 0.459 55 G N 0.118 108.861 108.800 -0.095 0.000 2.157 55 G HA2 -0.223 3.744 3.960 0.012 0.000 0.248 55 G HA3 -0.223 3.744 3.960 0.012 0.000 0.248 55 G C 0.107 174.864 174.900 -0.238 0.000 0.979 55 G CA 0.162 44.909 45.100 -0.589 0.000 0.650 55 G HN 1.270 nan 8.290 nan 0.000 0.529 56 V N 1.947 121.795 119.914 -0.109 0.000 2.432 56 V HA 0.654 4.782 4.120 0.012 0.000 0.275 56 V C -1.714 174.087 176.094 -0.488 0.000 1.043 56 V CA -2.080 60.005 62.300 -0.358 0.000 0.925 56 V CB 1.252 32.984 31.823 -0.152 0.000 0.985 56 V HN 0.093 nan 8.190 nan 0.000 0.466 57 P HA 0.130 nan 4.420 nan 0.000 0.267 57 P C -0.893 175.988 177.300 -0.699 0.000 1.200 57 P CA -0.118 62.271 63.100 -1.186 0.000 0.772 57 P CB 0.288 30.814 31.700 -1.956 0.000 0.855 58 D N 1.947 122.025 120.400 -0.537 0.000 2.533 58 D HA 0.086 4.733 4.640 0.012 0.000 0.236 58 D C 0.269 176.494 176.300 -0.126 0.000 1.137 58 D CA 1.313 55.163 54.000 -0.250 0.000 0.867 58 D CB -0.372 40.319 40.800 -0.182 0.000 1.170 58 D HN 0.208 nan 8.370 nan 0.000 0.474 59 N N 1.451 120.123 118.700 -0.046 0.000 2.537 59 N HA 0.013 4.760 4.740 0.012 0.000 0.281 59 N C 0.039 175.522 175.510 -0.044 0.000 1.097 59 N CA -0.366 52.692 53.050 0.013 0.000 0.964 59 N CB 1.338 39.938 38.487 0.189 0.000 1.588 59 N HN 0.120 nan 8.380 nan 0.000 0.511 60 E N 1.071 121.220 120.200 -0.086 0.000 2.299 60 E HA -0.027 4.330 4.350 0.012 0.000 0.193 60 E C 0.160 176.699 176.600 -0.102 0.000 0.998 60 E CA 0.436 56.784 56.400 -0.087 0.000 0.851 60 E CB 0.251 29.896 29.700 -0.091 0.000 0.795 60 E HN 0.400 nan 8.360 nan 0.000 0.492 61 N N 0.925 119.543 118.700 -0.136 0.000 2.378 61 N HA 0.068 4.815 4.740 0.012 0.000 0.243 61 N C -1.020 174.384 175.510 -0.176 0.000 1.137 61 N CA 0.047 53.001 53.050 -0.159 0.000 0.862 61 N CB 0.086 38.448 38.487 -0.207 0.000 1.116 61 N HN -0.050 nan 8.380 nan 0.000 0.499 62 I N 0.736 121.223 120.570 -0.139 0.000 2.534 62 I HA 0.250 4.427 4.170 0.012 0.000 0.288 62 I C 0.034 176.095 176.117 -0.093 0.000 1.077 62 I CA -0.800 60.405 61.300 -0.157 0.000 1.051 62 I CB 1.801 39.709 38.000 -0.153 0.000 1.234 62 I HN -0.180 nan 8.210 nan 0.000 0.425 63 K N 6.406 126.753 120.400 -0.087 0.000 2.319 63 K HA 0.215 4.542 4.320 0.012 0.000 0.265 63 K C -1.562 175.024 176.600 -0.023 0.000 1.000 63 K CA -1.452 54.806 56.287 -0.049 0.000 0.943 63 K CB 0.822 33.298 32.500 -0.041 0.000 0.950 63 K HN 0.221 nan 8.250 nan 0.000 0.485 64 P HA -0.163 nan 4.420 nan 0.000 0.216 64 P C 1.100 178.421 177.300 0.035 0.000 1.150 64 P CA 1.440 64.546 63.100 0.010 0.000 0.837 64 P CB 0.135 31.838 31.700 0.005 0.000 0.786 65 S N -0.867 114.853 115.700 0.034 0.000 2.442 65 S HA -0.176 4.301 4.470 0.012 0.000 0.236 65 S C 1.677 176.369 174.600 0.152 0.000 1.007 65 S CA 0.934 59.175 58.200 0.067 0.000 0.965 65 S CB -1.106 62.119 63.200 0.041 0.000 0.773 65 S HN 0.292 nan 8.310 nan 0.000 0.504 66 Q N 0.341 120.181 119.800 0.067 0.000 2.319 66 Q HA 0.212 4.559 4.340 0.012 0.000 0.202 66 Q C -0.000 175.904 176.000 -0.159 0.000 0.896 66 Q CA -0.024 55.747 55.803 -0.054 0.000 0.942 66 Q CB 0.179 28.845 28.738 -0.120 0.000 1.083 66 Q HN 0.472 nan 8.270 nan 0.000 0.510 67 Q N 2.265 122.098 119.800 0.055 0.000 3.026 67 Q HA 0.042 4.389 4.340 0.012 0.000 0.258 67 Q C -0.571 175.571 176.000 0.237 0.000 1.388 67 Q CA 0.387 56.271 55.803 0.134 0.000 1.000 67 Q CB -0.414 28.383 28.738 0.098 0.000 1.634 67 Q HN 0.418 nan 8.270 nan 0.000 0.571 68 H N -2.270 117.022 119.070 0.370 0.000 3.064 68 H HA 0.781 5.346 4.556 0.014 0.000 0.352 68 H C -0.585 175.092 175.328 0.583 0.000 1.260 68 H CA -0.617 55.685 56.048 0.423 0.000 1.160 68 H CB 1.530 31.424 29.762 0.219 0.000 1.879 68 H HN 0.337 nan 8.280 nan 0.000 0.544 69 G N 0.543 109.811 108.800 0.779 0.000 2.364 69 G HA2 0.371 4.338 3.960 0.012 0.000 0.286 69 G HA3 0.371 4.338 3.960 0.012 0.000 0.286 69 G C -2.160 172.977 174.900 0.394 0.000 1.241 69 G CA -0.366 44.974 45.100 0.400 0.000 0.887 69 G HN 0.876 nan 8.290 nan 0.000 0.484 70 Y N -2.433 117.670 120.300 -0.328 0.000 2.588 70 Y HA 0.804 5.362 4.550 0.013 0.000 0.343 70 Y C -1.754 173.923 175.900 -0.372 0.000 1.065 70 Y CA -2.339 55.516 58.100 -0.408 0.000 1.038 70 Y CB 1.312 39.165 38.460 -1.012 0.000 1.297 70 Y HN 0.569 nan 8.280 nan 0.000 0.467 71 W N 2.657 124.023 121.300 0.110 0.000 2.478 71 W HA 0.673 5.338 4.660 0.009 0.000 0.318 71 W C -0.137 176.694 176.519 0.520 0.000 1.062 71 W CA -0.622 56.900 57.345 0.296 0.000 1.210 71 W CB 1.720 31.376 29.460 0.327 0.000 1.325 71 W HN 0.534 nan 8.180 nan 0.000 0.496 72 R N 3.900 124.813 120.500 0.689 0.000 2.437 72 R HA 0.426 4.773 4.340 0.012 0.000 0.310 72 R C 0.066 176.400 176.300 0.056 0.000 0.955 72 R CA -0.944 55.398 56.100 0.405 0.000 0.851 72 R CB 1.072 31.612 30.300 0.399 0.000 1.161 72 R HN 0.610 nan 8.270 nan 0.000 0.446 73 R N 2.732 122.819 120.500 -0.688 0.000 2.590 73 R HA -0.032 4.315 4.340 0.012 0.000 0.274 73 R C -1.002 175.045 176.300 -0.422 0.000 1.061 73 R CA 0.160 55.518 56.100 -1.237 0.000 1.081 73 R CB 0.762 30.168 30.300 -1.489 0.000 0.984 73 R HN 0.565 nan 8.270 nan 0.000 0.448 74 Q N 3.057 122.687 119.800 -0.284 0.000 2.303 74 Q HA 0.374 4.721 4.340 0.012 0.000 0.267 74 Q C -1.577 174.376 176.000 -0.079 0.000 1.011 74 Q CA -0.385 55.389 55.803 -0.047 0.000 0.740 74 Q CB 2.047 30.901 28.738 0.194 0.000 1.250 74 Q HN 0.736 nan 8.270 nan 0.000 0.458 75 A N 4.620 127.385 122.820 -0.092 0.000 2.488 75 A HA 0.511 4.838 4.320 0.012 0.000 0.249 75 A C -0.367 177.052 177.584 -0.274 0.000 1.083 75 A CA -0.016 51.904 52.037 -0.195 0.000 0.768 75 A CB 0.264 19.175 19.000 -0.148 0.000 1.017 75 A HN 0.793 nan 8.150 nan 0.000 0.496 76 R N 0.725 120.959 120.500 -0.444 0.000 2.732 76 R HA 0.740 5.088 4.340 0.012 0.000 0.278 76 R C -1.497 174.388 176.300 -0.690 0.000 0.976 76 R CA -0.281 55.619 56.100 -0.333 0.000 0.963 76 R CB 1.463 31.702 30.300 -0.101 0.000 1.150 76 R HN 0.669 nan 8.270 nan 0.000 0.478 77 F N 0.664 120.641 119.950 0.045 0.000 2.626 77 F HA 0.466 5.000 4.527 0.012 0.000 0.311 77 F C -0.203 175.619 175.800 0.035 0.000 1.088 77 F CA -0.965 57.056 58.000 0.035 0.000 0.949 77 F CB 1.814 40.831 39.000 0.028 0.000 1.322 77 F HN 0.248 nan 8.300 nan 0.000 0.461 78 K N 1.564 122.103 120.400 0.233 0.000 2.532 78 K HA 0.524 4.852 4.320 0.012 0.000 0.265 78 K C -3.543 173.127 176.600 0.115 0.000 0.948 78 K CA -1.794 54.577 56.287 0.141 0.000 0.842 78 K CB 2.419 34.975 32.500 0.093 0.000 1.392 78 K HN 0.192 nan 8.250 nan 0.000 0.436 79 P HA 0.178 nan 4.420 nan 0.000 0.266 79 P C -0.175 177.155 177.300 0.049 0.000 1.195 79 P CA 0.324 63.456 63.100 0.054 0.000 0.768 79 P CB 0.731 32.454 31.700 0.039 0.000 0.838 80 G N 1.543 110.368 108.800 0.040 0.000 2.634 80 G HA2 0.343 4.311 3.960 0.012 0.000 0.309 80 G HA3 0.343 4.311 3.960 0.012 0.000 0.309 80 G C -1.305 173.610 174.900 0.025 0.000 1.299 80 G CA -0.651 44.470 45.100 0.034 0.000 0.798 80 G HN 0.217 nan 8.290 nan 0.000 0.490 81 K N 0.465 120.878 120.400 0.022 0.000 2.339 81 K HA 0.486 4.813 4.320 0.012 0.000 0.286 81 K C 1.045 177.654 176.600 0.015 0.000 1.050 81 K CA 0.634 56.931 56.287 0.016 0.000 0.956 81 K CB 0.737 33.245 32.500 0.014 0.000 0.990 81 K HN 1.719 nan 8.250 nan 0.000 0.475 82 G N 1.358 110.164 108.800 0.010 0.000 2.176 82 G HA2 -0.209 3.759 3.960 0.012 0.000 0.253 82 G HA3 -0.209 3.759 3.960 0.012 0.000 0.253 82 G C 0.481 175.383 174.900 0.003 0.000 0.979 82 G CA 0.471 45.575 45.100 0.006 0.000 0.641 82 G HN 1.150 nan 8.290 nan 0.000 0.530 83 G N -1.508 107.294 108.800 0.005 0.000 2.346 83 G HA2 0.400 4.367 3.960 0.012 0.000 0.294 83 G HA3 0.400 4.367 3.960 0.012 0.000 0.294 83 G C -0.563 174.343 174.900 0.010 0.000 1.294 83 G CA -0.203 44.894 45.100 -0.005 0.000 0.962 83 G HN 0.704 nan 8.290 nan 0.000 0.508 84 R N -0.885 119.612 120.500 -0.006 0.000 2.389 84 R HA 0.463 4.810 4.340 0.012 0.000 0.295 84 R C -0.245 176.130 176.300 0.126 0.000 1.075 84 R CA -0.037 56.088 56.100 0.040 0.000 1.005 84 R CB 0.584 30.865 30.300 -0.031 0.000 0.987 84 R HN 0.520 nan 8.270 nan 0.000 0.452 85 C N 5.441 124.843 119.300 0.170 0.000 2.330 85 C HA 0.355 4.822 4.460 0.012 0.000 0.344 85 C C -1.798 173.344 174.990 0.254 0.000 1.273 85 C CA -1.816 57.308 59.018 0.177 0.000 1.879 85 C CB 0.773 28.573 27.740 0.099 0.000 2.376 85 C HN 0.606 nan 8.230 nan 0.000 0.534 86 P HA 0.170 nan 4.420 nan 0.000 0.267 86 P C -0.708 176.550 177.300 -0.069 0.000 1.200 86 P CA 0.400 63.499 63.100 -0.001 0.000 0.772 86 P CB 0.588 32.289 31.700 0.002 0.000 0.855 87 V N 4.511 124.308 119.914 -0.194 0.000 2.823 87 V HA 0.350 4.477 4.120 0.012 0.000 0.312 87 V C -2.206 173.814 176.094 -0.124 0.000 1.072 87 V CA -2.309 59.926 62.300 -0.108 0.000 0.937 87 V CB 1.840 33.621 31.823 -0.069 0.000 1.013 87 V HN 0.459 nan 8.190 nan 0.000 0.430 88 P HA 0.040 nan 4.420 nan 0.000 0.266 88 P C -0.631 176.659 177.300 -0.015 0.000 1.193 88 P CA 0.001 63.073 63.100 -0.046 0.000 0.770 88 P CB 0.269 31.944 31.700 -0.042 0.000 0.836 89 D N 0.479 120.898 120.400 0.030 0.000 2.419 89 D HA 0.216 4.863 4.640 0.012 0.000 0.236 89 D C 0.293 176.698 176.300 0.175 0.000 1.165 89 D CA 0.686 54.727 54.000 0.067 0.000 0.882 89 D CB 0.346 41.239 40.800 0.155 0.000 1.201 89 D HN 0.294 nan 8.370 nan 0.000 0.443 90 A N 1.452 124.330 122.820 0.097 0.000 2.355 90 A HA 0.635 4.962 4.320 0.012 0.000 0.324 90 A C -1.450 176.174 177.584 0.068 0.000 1.117 90 A CA -0.743 51.377 52.037 0.139 0.000 0.785 90 A CB 0.903 19.938 19.000 0.057 0.000 1.254 90 A HN 0.502 nan 8.150 nan 0.000 0.453 91 W N 0.118 121.428 121.300 0.016 0.000 2.785 91 W HA 0.655 5.321 4.660 0.010 0.000 0.333 91 W C -1.244 175.368 176.519 0.156 0.000 1.062 91 W CA -0.035 57.413 57.345 0.172 0.000 1.233 91 W CB 1.399 30.942 29.460 0.137 0.000 1.413 91 W HN 0.591 nan 8.180 nan 0.000 0.489 92 Y N 2.145 122.770 120.300 0.541 0.000 2.446 92 Y HA 0.485 5.042 4.550 0.011 0.000 0.345 92 Y C -0.468 175.338 175.900 -0.156 0.000 0.984 92 Y CA -1.406 56.826 58.100 0.219 0.000 1.058 92 Y CB 1.592 40.079 38.460 0.045 0.000 1.220 92 Y HN 0.286 nan 8.280 nan 0.000 0.455 93 F N 3.255 122.749 119.950 -0.759 0.000 2.404 93 F HA 0.614 5.147 4.527 0.011 0.000 0.339 93 F C -1.627 173.502 175.800 -1.118 0.000 1.105 93 F CA -0.981 56.234 58.000 -1.308 0.000 1.087 93 F CB 0.492 38.340 39.000 -1.921 0.000 1.143 93 F HN 0.370 nan 8.300 nan 0.000 0.491 94 Y N 4.274 123.446 120.300 -1.881 0.000 2.492 94 Y HA 0.377 4.933 4.550 0.011 0.000 0.346 94 Y C -1.059 173.803 175.900 -1.730 0.000 0.997 94 Y CA -1.153 56.095 58.100 -1.420 0.000 1.025 94 Y CB 1.041 38.858 38.460 -1.071 0.000 1.263 94 Y HN 0.465 nan 8.280 nan 0.000 0.454 95 Y N 0.799 120.760 120.300 -0.565 0.000 2.480 95 Y HA 0.122 4.678 4.550 0.011 0.000 0.338 95 Y C 1.067 176.995 175.900 0.047 0.000 1.220 95 Y CA -0.080 57.906 58.100 -0.190 0.000 1.430 95 Y CB 0.496 38.977 38.460 0.035 0.000 1.311 95 Y HN 0.523 nan 8.280 nan 0.000 0.575 96 T N 2.151 116.977 114.554 0.453 0.000 2.933 96 T HA 0.244 4.601 4.350 0.012 0.000 0.306 96 T C 1.173 176.130 174.700 0.428 0.000 1.045 96 T CA 1.165 63.634 62.100 0.615 0.000 1.143 96 T CB -0.022 69.329 68.868 0.805 0.000 1.003 96 T HN 1.077 nan 8.240 nan 0.000 0.540 97 G N 2.196 111.225 108.800 0.383 0.000 2.176 97 G HA2 -0.241 3.726 3.960 0.012 0.000 0.253 97 G HA3 -0.241 3.726 3.960 0.012 0.000 0.253 97 G C 0.310 175.331 174.900 0.203 0.000 0.979 97 G CA 0.350 45.599 45.100 0.249 0.000 0.641 97 G HN 1.250 nan 8.290 nan 0.000 0.530 98 T N -2.385 112.312 114.554 0.238 0.000 2.926 98 T HA 0.920 5.277 4.350 0.012 0.000 0.289 98 T C 0.945 175.700 174.700 0.092 0.000 1.054 98 T CA 0.555 62.757 62.100 0.170 0.000 1.015 98 T CB 2.284 71.286 68.868 0.223 0.000 1.167 98 T HN 2.281 nan 8.240 nan 0.000 0.526 99 G N 1.602 110.373 108.800 -0.048 0.000 2.741 99 G HA2 -0.098 3.869 3.960 0.012 0.000 0.222 99 G HA3 -0.098 3.869 3.960 0.012 0.000 0.222 99 G C -2.068 172.634 174.900 -0.331 0.000 1.364 99 G CA -0.285 44.548 45.100 -0.445 0.000 0.866 99 G HN 0.726 nan 8.290 nan 0.000 0.555 100 P HA 0.073 nan 4.420 nan 0.000 0.218 100 P C 1.233 178.428 177.300 -0.175 0.000 1.146 100 P CA 2.746 65.697 63.100 -0.249 0.000 0.813 100 P CB 0.063 31.613 31.700 -0.250 0.000 0.778 101 A N -1.320 121.389 122.820 -0.184 0.000 2.827 101 A HA 0.593 4.920 4.320 0.012 0.000 0.300 101 A C 1.698 179.218 177.584 -0.107 0.000 1.237 101 A CA 0.259 52.145 52.037 -0.252 0.000 0.964 101 A CB -0.679 17.947 19.000 -0.624 0.000 1.143 101 A HN 0.085 nan 8.150 nan 0.000 0.554 102 A N 0.160 122.976 122.820 -0.008 0.000 1.978 102 A HA -0.168 4.159 4.320 0.012 0.000 0.220 102 A C 1.546 179.172 177.584 0.070 0.000 1.170 102 A CA 1.934 54.015 52.037 0.073 0.000 0.636 102 A CB -0.268 18.759 19.000 0.046 0.000 0.810 102 A HN 0.470 nan 8.150 nan 0.000 0.448 103 D N -0.233 120.182 120.400 0.024 0.000 2.224 103 D HA 0.031 4.678 4.640 0.012 0.000 0.205 103 D C 0.768 177.093 176.300 0.042 0.000 0.965 103 D CA 0.404 54.419 54.000 0.026 0.000 0.852 103 D CB -0.255 40.546 40.800 0.002 0.000 0.947 103 D HN 0.434 nan 8.370 nan 0.000 0.494 104 L N 1.393 122.648 121.223 0.053 0.000 2.439 104 L HA 0.120 4.467 4.340 0.012 0.000 0.269 104 L C 0.892 177.822 176.870 0.101 0.000 1.179 104 L CA -0.338 54.554 54.840 0.087 0.000 0.828 104 L CB 0.378 42.534 42.059 0.162 0.000 1.106 104 L HN -0.132 nan 8.230 nan 0.000 0.467 105 N N 0.391 119.088 118.700 -0.005 0.000 2.493 105 N HA 0.087 4.834 4.740 0.012 0.000 0.275 105 N C -0.743 174.515 175.510 -0.420 0.000 1.186 105 N CA -0.494 52.508 53.050 -0.080 0.000 0.978 105 N CB 0.945 39.393 38.487 -0.064 0.000 1.184 105 N HN 0.499 nan 8.380 nan 0.000 0.487 106 W N 0.771 121.705 121.300 -0.610 0.000 2.417 106 W HA 0.222 4.883 4.660 0.003 0.000 0.332 106 W C 1.270 177.087 176.519 -1.171 0.000 1.413 106 W CA 1.449 58.122 57.345 -1.120 0.000 1.299 106 W CB -0.113 29.058 29.460 -0.481 0.000 1.304 106 W HN 0.817 nan 8.180 nan 0.000 0.565 107 G N 3.180 110.394 108.800 -2.644 0.000 2.213 107 G HA2 -0.302 3.665 3.960 0.012 0.000 0.236 107 G HA3 -0.302 3.665 3.960 0.012 0.000 0.236 107 G C 0.021 174.472 174.900 -0.748 0.000 0.991 107 G CA -0.108 44.070 45.100 -1.537 0.000 0.629 107 G HN 0.519 nan 8.290 nan 0.000 0.517 108 D N 2.060 122.108 120.400 -0.588 0.000 2.488 108 D HA 0.394 5.041 4.640 0.012 0.000 0.238 108 D C 0.985 177.372 176.300 0.145 0.000 1.138 108 D CA 0.854 54.797 54.000 -0.096 0.000 0.873 108 D CB 0.684 41.474 40.800 -0.018 0.000 1.183 108 D HN 0.193 nan 8.370 nan 0.000 0.458 109 T N 3.143 117.745 114.554 0.080 0.000 2.853 109 T HA 0.233 4.590 4.350 0.012 0.000 0.298 109 T C 0.336 175.091 174.700 0.093 0.000 0.978 109 T CA 0.032 62.191 62.100 0.098 0.000 1.152 109 T CB 0.434 69.334 68.868 0.052 0.000 0.914 109 T HN 0.319 nan 8.240 nan 0.000 0.539 110 Q N 1.982 121.836 119.800 0.090 0.000 2.468 110 Q HA 0.158 4.505 4.340 0.012 0.000 0.263 110 Q C -1.831 174.185 176.000 0.027 0.000 0.979 110 Q CA -0.778 55.047 55.803 0.036 0.000 0.932 110 Q CB 1.406 30.143 28.738 -0.001 0.000 1.462 110 Q HN 0.548 nan 8.270 nan 0.000 0.403 111 D N 2.128 122.539 120.400 0.020 0.000 2.425 111 D HA 0.299 4.946 4.640 0.012 0.000 0.247 111 D C 0.924 177.232 176.300 0.013 0.000 1.147 111 D CA 1.719 55.738 54.000 0.031 0.000 0.879 111 D CB 1.128 41.942 40.800 0.023 0.000 1.179 111 D HN 0.914 nan 8.370 nan 0.000 0.456 112 G N 1.965 110.805 108.800 0.066 0.000 2.132 112 G HA2 -0.245 3.722 3.960 0.012 0.000 0.234 112 G HA3 -0.245 3.722 3.960 0.012 0.000 0.234 112 G C 0.152 175.102 174.900 0.084 0.000 0.989 112 G CA -0.346 44.759 45.100 0.009 0.000 0.676 112 G HN 0.519 nan 8.290 nan 0.000 0.522 113 I N 0.283 120.937 120.570 0.139 0.000 2.499 113 I HA 0.505 4.682 4.170 0.012 0.000 0.288 113 I C -0.259 175.855 176.117 -0.005 0.000 1.048 113 I CA -1.182 60.131 61.300 0.022 0.000 1.062 113 I CB 2.390 40.179 38.000 -0.351 0.000 1.238 113 I HN -0.111 nan 8.210 nan 0.000 0.426 114 V N 5.469 125.429 119.914 0.077 0.000 2.409 114 V HA 0.326 4.453 4.120 0.012 0.000 0.291 114 V C -0.917 175.159 176.094 -0.030 0.000 1.020 114 V CA -0.540 61.789 62.300 0.049 0.000 0.848 114 V CB 1.394 33.284 31.823 0.112 0.000 0.990 114 V HN 0.577 nan 8.190 nan 0.000 0.430 115 W N 4.625 125.947 121.300 0.036 0.000 2.315 115 W HA 0.627 5.296 4.660 0.015 0.000 0.316 115 W C -0.064 176.557 176.519 0.169 0.000 1.211 115 W CA -0.582 56.687 57.345 -0.126 0.000 1.201 115 W CB 1.559 30.480 29.460 -0.898 0.000 1.184 115 W HN 0.505 nan 8.180 nan 0.000 0.544 116 V N 0.713 121.031 119.914 0.673 0.000 2.709 116 V HA 0.980 5.107 4.120 0.012 0.000 0.308 116 V C -0.587 175.987 176.094 0.799 0.000 1.062 116 V CA -1.373 61.293 62.300 0.609 0.000 0.901 116 V CB 1.253 33.278 31.823 0.337 0.000 1.003 116 V HN 0.747 nan 8.190 nan 0.000 0.425 117 A N 2.813 125.956 122.820 0.538 0.000 2.517 117 A HA 0.998 5.325 4.320 0.012 0.000 0.297 117 A C -0.125 177.557 177.584 0.164 0.000 1.050 117 A CA -0.195 52.027 52.037 0.309 0.000 0.694 117 A CB 1.530 20.515 19.000 -0.024 0.000 1.277 117 A HN 2.290 nan 8.150 nan 0.000 0.400 118 A N 1.480 124.373 122.820 0.123 0.000 2.272 118 A HA 0.619 4.946 4.320 0.012 0.000 0.275 118 A C 0.587 178.194 177.584 0.039 0.000 1.096 118 A CA -0.370 51.712 52.037 0.075 0.000 0.822 118 A CB 0.241 19.280 19.000 0.065 0.000 1.088 118 A HN 0.946 nan 8.150 nan 0.000 0.495 119 K N -0.060 120.359 120.400 0.031 0.000 2.484 119 K HA 0.263 4.590 4.320 0.012 0.000 0.280 119 K C 0.895 177.500 176.600 0.007 0.000 1.013 119 K CA 1.098 57.393 56.287 0.014 0.000 1.029 119 K CB -0.252 32.258 32.500 0.017 0.000 0.902 119 K HN 1.777 nan 8.250 nan 0.000 0.481 120 G N 1.971 110.766 108.800 -0.009 0.000 2.143 120 G HA2 -0.282 3.685 3.960 0.012 0.000 0.248 120 G HA3 -0.282 3.685 3.960 0.012 0.000 0.248 120 G C 0.101 174.995 174.900 -0.010 0.000 0.991 120 G CA 0.195 45.288 45.100 -0.011 0.000 0.689 120 G HN 0.940 nan 8.290 nan 0.000 0.522 121 A N -0.159 122.649 122.820 -0.020 0.000 2.371 121 A HA 0.565 4.892 4.320 0.012 0.000 0.257 121 A C 0.213 177.745 177.584 -0.087 0.000 1.089 121 A CA 0.581 52.616 52.037 -0.003 0.000 0.794 121 A CB 0.645 19.645 19.000 0.001 0.000 1.029 121 A HN 0.571 nan 8.150 nan 0.000 0.488 122 D N 1.440 121.808 120.400 -0.053 0.000 2.462 122 D HA 0.254 4.901 4.640 0.012 0.000 0.249 122 D C 1.285 177.383 176.300 -0.336 0.000 1.117 122 D CA 0.252 54.168 54.000 -0.140 0.000 0.900 122 D CB 0.568 41.342 40.800 -0.043 0.000 1.039 122 D HN 0.473 nan 8.370 nan 0.000 0.516 123 T N 0.534 114.730 114.554 -0.597 0.000 3.098 123 T HA -0.081 4.276 4.350 0.012 0.000 0.266 123 T C 1.372 175.761 174.700 -0.518 0.000 1.145 123 T CA 0.724 62.225 62.100 -0.998 0.000 1.092 123 T CB -0.018 68.274 68.868 -0.961 0.000 0.908 123 T HN 0.266 nan 8.240 nan 0.000 0.526 124 K N 1.664 121.910 120.400 -0.257 0.000 2.243 124 K HA 0.087 4.414 4.320 0.012 0.000 0.201 124 K C 1.460 178.072 176.600 0.019 0.000 1.051 124 K CA 0.499 56.737 56.287 -0.081 0.000 0.970 124 K CB 0.036 32.501 32.500 -0.059 0.000 0.755 124 K HN 0.574 nan 8.250 nan 0.000 0.465 125 S N 1.229 116.963 115.700 0.058 0.000 2.584 125 S HA 0.182 4.659 4.470 0.012 0.000 0.270 125 S C 0.038 174.792 174.600 0.257 0.000 1.346 125 S CA -0.524 57.769 58.200 0.154 0.000 1.018 125 S CB 0.873 64.170 63.200 0.162 0.000 0.899 125 S HN 0.033 nan 8.310 nan 0.000 0.542 126 R N 1.172 121.757 120.500 0.142 0.000 2.538 126 R HA 0.333 4.680 4.340 0.012 0.000 0.292 126 R C 0.765 177.074 176.300 0.015 0.000 1.008 126 R CA -0.190 55.976 56.100 0.110 0.000 0.896 126 R CB 1.574 31.938 30.300 0.106 0.000 1.187 126 R HN 0.925 nan 8.270 nan 0.000 0.440 127 S N 1.056 116.720 115.700 -0.059 0.000 2.461 127 S HA -0.087 4.390 4.470 0.012 0.000 0.228 127 S C 0.389 174.932 174.600 -0.096 0.000 1.005 127 S CA 0.497 58.611 58.200 -0.144 0.000 0.942 127 S CB -0.242 62.750 63.200 -0.347 0.000 0.776 127 S HN 0.846 nan 8.310 nan 0.000 0.514 128 N N 0.993 119.674 118.700 -0.032 0.000 2.747 128 N HA -0.187 4.560 4.740 0.012 0.000 0.249 128 N C 0.392 175.905 175.510 0.005 0.000 1.107 128 N CA 0.899 53.952 53.050 0.005 0.000 0.707 128 N CB -1.166 37.324 38.487 0.004 0.000 1.054 128 N HN 0.646 nan 8.380 nan 0.000 0.555 129 Q N -0.415 119.385 119.800 0.000 0.000 2.352 129 Q HA 0.203 4.550 4.340 0.012 0.000 0.212 129 Q C 1.633 177.776 176.000 0.238 0.000 0.888 129 Q CA 0.379 56.200 55.803 0.029 0.000 0.934 129 Q CB 0.734 29.380 28.738 -0.153 0.000 1.093 129 Q HN 0.514 nan 8.270 nan 0.000 0.523 130 G N 1.743 110.676 108.800 0.223 0.000 2.566 130 G HA2 -0.355 3.612 3.960 0.012 0.000 0.280 130 G HA3 -0.355 3.612 3.960 0.012 0.000 0.280 130 G C 0.184 175.271 174.900 0.312 0.000 1.225 130 G CA 0.352 45.588 45.100 0.226 0.000 0.966 130 G HN 0.410 nan 8.290 nan 0.000 0.560 131 T N -2.342 112.253 114.554 0.069 0.000 2.905 131 T HA 0.715 5.072 4.350 0.012 0.000 0.283 131 T C 0.176 174.388 174.700 -0.813 0.000 1.031 131 T CA 0.019 61.943 62.100 -0.294 0.000 1.002 131 T CB 2.192 70.974 68.868 -0.143 0.000 1.200 131 T HN 0.877 nan 8.240 nan 0.000 0.560 132 R N 0.379 120.132 120.500 -1.245 0.000 2.349 132 R HA 0.307 4.654 4.340 0.012 0.000 0.299 132 R C -1.054 174.914 176.300 -0.553 0.000 1.027 132 R CA -0.527 54.733 56.100 -1.400 0.000 0.958 132 R CB 0.632 30.027 30.300 -1.507 0.000 1.047 132 R HN 0.716 nan 8.270 nan 0.000 0.468 133 D N 6.060 126.292 120.400 -0.280 0.000 2.411 133 D HA 0.140 4.787 4.640 0.012 0.000 0.225 133 D C -1.577 174.679 176.300 -0.073 0.000 1.156 133 D CA -2.392 51.545 54.000 -0.106 0.000 0.874 133 D CB 1.655 42.453 40.800 -0.004 0.000 1.034 133 D HN 0.357 nan 8.370 nan 0.000 0.502 134 P HA -0.099 nan 4.420 nan 0.000 0.222 134 P C 0.412 177.682 177.300 -0.050 0.000 1.147 134 P CA 0.713 63.770 63.100 -0.072 0.000 0.790 134 P CB 0.528 32.182 31.700 -0.076 0.000 0.780 135 D N -0.056 120.309 120.400 -0.059 0.000 2.317 135 D HA -0.041 4.606 4.640 0.012 0.000 0.211 135 D C 1.638 177.878 176.300 -0.099 0.000 0.966 135 D CA 0.913 54.874 54.000 -0.064 0.000 0.876 135 D CB 0.227 40.993 40.800 -0.058 0.000 0.927 135 D HN 0.384 nan 8.370 nan 0.000 0.519 136 K N -0.751 119.567 120.400 -0.136 0.000 2.325 136 K HA 0.148 4.475 4.320 0.012 0.000 0.203 136 K C 0.239 176.560 176.600 -0.466 0.000 1.128 136 K CA 0.204 56.291 56.287 -0.335 0.000 0.931 136 K CB 0.803 33.042 32.500 -0.434 0.000 1.125 136 K HN -0.068 nan 8.250 nan 0.000 0.487 137 F N 1.961 121.907 119.950 -0.005 0.000 2.508 137 F HA 0.276 4.810 4.527 0.012 0.000 0.325 137 F C 0.030 175.832 175.800 0.003 0.000 1.090 137 F CA -1.343 56.688 58.000 0.051 0.000 0.945 137 F CB 1.253 40.347 39.000 0.157 0.000 1.156 137 F HN -0.164 nan 8.300 nan 0.000 0.463 138 D N 1.094 121.637 120.400 0.239 0.000 2.329 138 D HA 0.105 4.752 4.640 0.012 0.000 0.246 138 D C -0.187 176.197 176.300 0.141 0.000 1.111 138 D CA -0.418 53.671 54.000 0.148 0.000 0.941 138 D CB 0.849 41.732 40.800 0.138 0.000 1.169 138 D HN 0.562 nan 8.370 nan 0.000 0.441 139 Q N 0.553 120.400 119.800 0.078 0.000 2.364 139 Q HA 0.073 4.420 4.340 0.012 0.000 0.267 139 Q C -0.655 175.447 176.000 0.170 0.000 0.999 139 Q CA -0.011 55.813 55.803 0.035 0.000 0.886 139 Q CB 0.294 29.076 28.738 0.073 0.000 1.243 139 Q HN 0.447 nan 8.270 nan 0.000 0.415 140 Y N 1.946 122.272 120.300 0.043 0.000 2.346 140 Y HA 0.233 4.790 4.550 0.011 0.000 0.330 140 Y C -1.686 174.313 175.900 0.165 0.000 1.178 140 Y CA -2.607 55.518 58.100 0.042 0.000 1.331 140 Y CB 0.646 39.016 38.460 -0.150 0.000 1.253 140 Y HN 0.557 nan 8.280 nan 0.000 0.529 141 P HA 0.051 nan 4.420 nan 0.000 0.271 141 P C -0.793 176.625 177.300 0.196 0.000 1.216 141 P CA 0.021 63.242 63.100 0.202 0.000 0.776 141 P CB 1.003 32.750 31.700 0.078 0.000 0.881 142 L N 4.417 125.694 121.223 0.089 0.000 2.290 142 L HA 0.328 4.675 4.340 0.012 0.000 0.284 142 L C 1.036 177.814 176.870 -0.152 0.000 1.078 142 L CA -0.154 54.518 54.840 -0.280 0.000 0.815 142 L CB 0.283 41.927 42.059 -0.692 0.000 1.162 142 L HN 0.262 nan 8.230 nan 0.000 0.435 143 R N 3.955 124.210 120.500 -0.409 0.000 2.686 143 R HA 0.494 4.841 4.340 0.012 0.000 0.283 143 R C -1.477 174.500 176.300 -0.539 0.000 0.978 143 R CA -0.641 55.346 56.100 -0.188 0.000 0.897 143 R CB 2.047 32.322 30.300 -0.040 0.000 1.192 143 R HN 0.316 nan 8.270 nan 0.000 0.457 144 F N 0.349 120.323 119.950 0.041 0.000 2.532 144 F HA 0.250 4.784 4.527 0.012 0.000 0.365 144 F C 1.236 177.059 175.800 0.039 0.000 1.112 144 F CA -0.398 57.599 58.000 -0.006 0.000 1.082 144 F CB 1.869 40.875 39.000 0.010 0.000 1.319 144 F HN 0.394 nan 8.300 nan 0.000 0.457 145 S N 0.394 116.170 115.700 0.127 0.000 2.423 145 S HA -0.158 4.320 4.470 0.012 0.000 0.231 145 S C 1.535 176.197 174.600 0.105 0.000 1.014 145 S CA 1.467 59.726 58.200 0.099 0.000 0.965 145 S CB -0.126 63.102 63.200 0.046 0.000 0.785 145 S HN 0.749 nan 8.310 nan 0.000 0.495 146 D N -0.113 120.356 120.400 0.115 0.000 2.342 146 D HA 0.336 4.983 4.640 0.012 0.000 0.221 146 D C 1.004 177.365 176.300 0.103 0.000 1.101 146 D CA 0.593 54.649 54.000 0.093 0.000 0.837 146 D CB 0.168 41.013 40.800 0.075 0.000 0.938 146 D HN 0.408 nan 8.370 nan 0.000 0.508 147 G N -0.926 107.958 108.800 0.139 0.000 1.969 147 G HA2 0.430 4.397 3.960 0.012 0.000 0.055 147 G HA3 0.430 4.397 3.960 0.012 0.000 0.055 147 G C 0.143 175.101 174.900 0.096 0.000 0.734 147 G CA 0.256 45.416 45.100 0.100 0.000 1.109 147 G HN 1.057 nan 8.290 nan 0.000 0.348 148 G N -0.412 108.337 108.800 -0.086 0.000 2.353 148 G HA2 0.521 4.488 3.960 0.012 0.000 0.424 148 G HA3 0.521 4.488 3.960 0.012 0.000 0.424 148 G C -3.347 171.308 174.900 -0.408 0.000 1.320 148 G CA 0.230 45.024 45.100 -0.511 0.000 0.995 148 G HN 0.976 nan 8.290 nan 0.000 0.580 149 P HA 0.243 nan 4.420 nan 0.000 0.274 149 P C -0.069 176.995 177.300 -0.393 0.000 1.237 149 P CA -0.135 62.446 63.100 -0.864 0.000 0.793 149 P CB 0.537 31.630 31.700 -1.013 0.000 0.977 150 D N 0.212 120.383 120.400 -0.381 0.000 2.354 150 D HA -0.043 4.604 4.640 0.012 0.000 0.238 150 D C 1.411 177.678 176.300 -0.055 0.000 1.250 150 D CA -0.237 53.662 54.000 -0.168 0.000 0.911 150 D CB 0.080 40.786 40.800 -0.156 0.000 1.163 150 D HN 0.468 nan 8.370 nan 0.000 0.456 151 G N 0.249 109.017 108.800 -0.054 0.000 2.653 151 G HA2 -0.241 3.726 3.960 0.012 0.000 0.212 151 G HA3 -0.241 3.726 3.960 0.012 0.000 0.212 151 G C 1.132 175.984 174.900 -0.080 0.000 1.138 151 G CA -0.012 45.058 45.100 -0.049 0.000 0.782 151 G HN 0.464 nan 8.290 nan 0.000 0.535 152 N N -0.144 118.494 118.700 -0.105 0.000 2.512 152 N HA 0.054 4.801 4.740 0.012 0.000 0.183 152 N C -0.319 174.858 175.510 -0.554 0.000 1.073 152 N CA 0.439 53.305 53.050 -0.306 0.000 0.911 152 N CB 0.035 38.300 38.487 -0.370 0.000 0.964 152 N HN 0.288 nan 8.380 nan 0.000 0.447 153 F N 0.137 120.015 119.950 -0.120 0.000 2.561 153 F HA 0.485 5.020 4.527 0.012 0.000 0.321 153 F C 0.672 176.489 175.800 0.028 0.000 1.065 153 F CA -1.095 56.863 58.000 -0.070 0.000 0.934 153 F CB 1.697 40.588 39.000 -0.181 0.000 1.215 153 F HN -0.208 nan 8.300 nan 0.000 0.471 154 R N 0.801 121.476 120.500 0.292 0.000 2.817 154 R HA 0.786 5.133 4.340 0.012 0.000 0.268 154 R C -2.245 174.333 176.300 0.464 0.000 1.027 154 R CA -1.057 55.183 56.100 0.233 0.000 0.928 154 R CB 2.383 32.712 30.300 0.049 0.000 1.228 154 R HN 0.843 nan 8.270 nan 0.000 0.469 155 W N -0.175 121.191 121.300 0.110 0.000 3.118 155 W HA 0.507 5.175 4.660 0.013 0.000 0.328 155 W C -1.600 174.996 176.519 0.128 0.000 1.239 155 W CA -0.981 56.439 57.345 0.124 0.000 1.176 155 W CB 0.734 30.285 29.460 0.153 0.000 1.433 155 W HN 0.336 nan 8.180 nan 0.000 0.562 156 D N 1.573 122.141 120.400 0.280 0.000 2.372 156 D HA 0.110 4.757 4.640 0.012 0.000 0.243 156 D C -0.721 175.692 176.300 0.188 0.000 1.121 156 D CA -0.052 54.055 54.000 0.179 0.000 0.898 156 D CB 0.684 41.593 40.800 0.183 0.000 1.202 156 D HN 0.374 nan 8.370 nan 0.000 0.428 157 F N 1.918 121.885 119.950 0.028 0.000 2.504 157 F HA 0.279 4.813 4.527 0.012 0.000 0.369 157 F C -0.270 175.593 175.800 0.105 0.000 1.082 157 F CA -0.051 57.975 58.000 0.044 0.000 1.216 157 F CB 0.120 39.120 39.000 0.001 0.000 1.108 157 F HN 0.144 nan 8.300 nan 0.000 0.554 158 I N 8.268 128.432 120.570 -0.676 0.000 2.533 158 I HA 0.320 4.497 4.170 0.012 0.000 0.290 158 I C -2.240 173.339 176.117 -0.898 0.000 1.056 158 I CA -2.194 58.776 61.300 -0.550 0.000 1.057 158 I CB 2.147 40.071 38.000 -0.126 0.000 1.240 158 I HN 0.452 nan 8.210 nan 0.000 0.423 159 P HA 0.275 nan 4.420 nan 0.000 0.275 159 P C -0.419 176.799 177.300 -0.136 0.000 1.228 159 P CA -0.319 62.578 63.100 -0.339 0.000 0.786 159 P CB 0.927 32.624 31.700 -0.006 0.000 0.927 160 L N 0.000 121.190 121.223 -0.054 0.000 2.949 160 L HA 0.000 4.347 4.340 0.012 0.000 0.249 160 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 160 L CB 0.000 42.061 42.059 0.004 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502