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 2h5i_1_A DATA FIRST_RESID 29 DATA SEQUENCE SGISLDNSYK MDYPEMGLCI IINNKNFHKS TGMTSRSGTD VDAANLRETF DATA SEQUENCE RNLKYEVRNK NDLTREEIVE LMRDVSKEDH SKRSSFVCVL LSHGEEGIIF DATA SEQUENCE GTNGPVDLKK ITNFFRGDRC RSLTGKPKLF IIQACRGTEL DCGIET 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.598 174.600 -0.003 0.000 1.055 29 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 29 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 30 G N -0.112 108.686 108.800 -0.003 0.000 2.525 30 G HA2 0.548 4.508 3.960 -0.000 0.000 0.287 30 G HA3 0.548 4.508 3.960 -0.000 0.000 0.287 30 G C -0.138 174.761 174.900 -0.003 0.000 1.350 30 G CA -0.906 44.193 45.100 -0.003 0.000 1.039 30 G HN 0.632 nan 8.290 nan 0.000 0.513 31 I N 0.744 121.313 120.570 -0.003 0.000 2.826 31 I HA 0.106 4.276 4.170 -0.000 0.000 0.295 31 I C 0.908 177.023 176.117 -0.003 0.000 1.213 31 I CA 0.088 61.386 61.300 -0.003 0.000 1.436 31 I CB -0.169 37.830 38.000 -0.003 0.000 1.348 31 I HN 0.399 nan 8.210 nan 0.000 0.570 32 S N 7.217 122.915 115.700 -0.003 0.000 2.557 32 S HA 0.804 5.274 4.470 -0.000 0.000 0.291 32 S C -0.832 173.765 174.600 -0.005 0.000 1.116 32 S CA -0.956 57.242 58.200 -0.004 0.000 0.992 32 S CB 1.727 64.924 63.200 -0.004 0.000 1.028 32 S HN 0.404 nan 8.310 nan 0.000 0.484 33 L N 2.542 123.761 121.223 -0.006 0.000 2.334 33 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 33 L C -0.105 176.759 176.870 -0.011 0.000 1.020 33 L CA -0.806 54.029 54.840 -0.009 0.000 0.812 33 L CB 1.348 43.401 42.059 -0.009 0.000 1.264 33 L HN 0.871 nan 8.230 nan 0.000 0.439 34 D N -0.300 120.089 120.400 -0.017 0.000 2.980 34 D HA 0.067 4.707 4.640 -0.000 0.000 0.333 34 D C -0.198 176.073 176.300 -0.049 0.000 1.356 34 D CA -0.304 53.681 54.000 -0.025 0.000 0.847 34 D CB 0.178 40.966 40.800 -0.019 0.000 1.122 34 D HN 0.377 nan 8.370 nan 0.000 0.475 35 N N 0.288 118.959 118.700 -0.049 0.000 2.280 35 N HA -0.002 4.738 4.740 -0.000 0.000 0.192 35 N C 0.108 175.557 175.510 -0.102 0.000 1.109 35 N CA 0.157 53.165 53.050 -0.070 0.000 0.855 35 N CB 0.877 39.339 38.487 -0.043 0.000 0.974 35 N HN 0.417 nan 8.380 nan 0.000 0.482 36 S N -0.750 114.897 115.700 -0.088 0.000 2.548 36 S HA 0.463 4.933 4.470 -0.000 0.000 0.286 36 S C -0.734 173.830 174.600 -0.059 0.000 1.098 36 S CA -0.804 57.347 58.200 -0.082 0.000 0.930 36 S CB 1.254 64.454 63.200 0.001 0.000 1.070 36 S HN -0.022 nan 8.310 nan 0.000 0.480 37 Y N 1.849 122.183 120.300 0.056 0.000 2.597 37 Y HA 0.234 4.783 4.550 -0.000 0.000 0.336 37 Y C 1.141 177.093 175.900 0.087 0.000 1.216 37 Y CA 0.130 58.275 58.100 0.076 0.000 1.463 37 Y CB 0.588 39.097 38.460 0.082 0.000 1.303 37 Y HN 0.750 nan 8.280 nan 0.000 0.576 38 K N 3.511 124.087 120.400 0.293 0.000 2.412 38 K HA 0.090 4.410 4.320 -0.000 0.000 0.284 38 K C -0.163 176.592 176.600 0.258 0.000 1.046 38 K CA 0.002 56.417 56.287 0.213 0.000 0.999 38 K CB 0.183 32.791 32.500 0.181 0.000 0.941 38 K HN 0.667 nan 8.250 nan 0.000 0.474 39 M N 4.138 123.845 119.600 0.179 0.000 2.596 39 M HA 0.031 4.511 4.480 -0.000 0.000 0.364 39 M C -0.457 175.921 176.300 0.130 0.000 1.158 39 M CA 0.001 55.403 55.300 0.171 0.000 0.940 39 M CB 0.488 33.162 32.600 0.124 0.000 1.388 39 M HN 0.636 nan 8.290 nan 0.000 0.522 40 D N -0.758 119.706 120.400 0.107 0.000 2.670 40 D HA 0.070 4.710 4.640 -0.000 0.000 0.255 40 D C -0.071 176.240 176.300 0.019 0.000 1.286 40 D CA -0.317 53.709 54.000 0.043 0.000 0.830 40 D CB -0.300 40.498 40.800 -0.003 0.000 1.065 40 D HN 0.065 nan 8.370 nan 0.000 0.486 41 Y N 1.098 121.402 120.300 0.006 0.000 2.394 41 Y HA 0.129 4.679 4.550 -0.000 0.000 0.351 41 Y C -0.747 175.149 175.900 -0.007 0.000 1.272 41 Y CA -1.197 56.906 58.100 0.006 0.000 1.508 41 Y CB -0.091 38.377 38.460 0.014 0.000 1.369 41 Y HN -0.088 nan 8.280 nan 0.000 0.639 42 P HA -0.111 nan 4.420 nan 0.000 0.220 42 P C -0.860 176.473 177.300 0.054 0.000 1.148 42 P CA 1.536 64.683 63.100 0.079 0.000 0.803 42 P CB 0.311 32.053 31.700 0.070 0.000 0.782 43 E N -1.857 118.378 120.200 0.060 0.000 2.288 43 E HA 0.270 4.620 4.350 -0.000 0.000 0.268 43 E C 0.690 177.261 176.600 -0.049 0.000 0.885 43 E CA -0.784 55.614 56.400 -0.003 0.000 0.767 43 E CB 1.279 30.978 29.700 -0.002 0.000 1.220 43 E HN -0.208 nan 8.360 nan 0.000 0.427 44 M N 0.841 120.340 119.600 -0.170 0.000 2.175 44 M HA 0.056 4.536 4.480 -0.000 0.000 0.264 44 M C 0.926 177.032 176.300 -0.323 0.000 1.063 44 M CA 1.468 56.550 55.300 -0.364 0.000 1.119 44 M CB -0.938 31.182 32.600 -0.800 0.000 1.377 44 M HN 0.859 nan 8.290 nan 0.000 0.415 45 G N -0.408 108.289 108.800 -0.171 0.000 2.347 45 G HA2 0.044 4.004 3.960 -0.000 0.000 0.341 45 G HA3 0.044 4.004 3.960 -0.000 0.000 0.341 45 G C -1.213 173.821 174.900 0.224 0.000 1.287 45 G CA -1.042 44.108 45.100 0.082 0.000 0.984 45 G HN 0.215 nan 8.290 nan 0.000 0.526 46 L N -0.579 120.814 121.223 0.285 0.000 2.395 46 L HA 0.566 4.905 4.340 -0.000 0.000 0.269 46 L C 0.528 177.408 176.870 0.017 0.000 1.133 46 L CA -0.629 54.337 54.840 0.209 0.000 0.812 46 L CB 1.517 43.756 42.059 0.300 0.000 1.125 46 L HN 0.713 nan 8.230 nan 0.000 0.452 47 C N 5.322 124.556 119.300 -0.110 0.000 2.321 47 C HA 0.485 4.945 4.460 -0.000 0.000 0.323 47 C C -0.059 174.735 174.990 -0.327 0.000 1.191 47 C CA -0.719 58.038 59.018 -0.435 0.000 1.455 47 C CB -0.526 26.889 27.740 -0.543 0.000 2.083 47 C HN 0.521 nan 8.230 nan 0.000 0.442 48 I N 7.262 127.606 120.570 -0.377 0.000 2.325 48 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 48 I C 0.226 176.205 176.117 -0.229 0.000 1.019 48 I CA -0.373 60.804 61.300 -0.205 0.000 1.302 48 I CB 0.948 38.894 38.000 -0.089 0.000 1.401 48 I HN 0.558 nan 8.210 nan 0.000 0.485 49 I N 7.320 127.799 120.570 -0.151 0.000 2.355 49 I HA 0.388 4.558 4.170 -0.000 0.000 0.288 49 I C -0.042 176.036 176.117 -0.066 0.000 0.999 49 I CA -0.369 60.853 61.300 -0.130 0.000 1.163 49 I CB 1.461 39.392 38.000 -0.114 0.000 1.316 49 I HN 0.314 nan 8.210 nan 0.000 0.454 50 I N 5.749 126.292 120.570 -0.045 0.000 2.328 50 I HA 0.231 4.400 4.170 -0.000 0.000 0.287 50 I C -0.235 175.877 176.117 -0.008 0.000 1.012 50 I CA -0.359 60.934 61.300 -0.013 0.000 1.195 50 I CB 1.107 39.117 38.000 0.016 0.000 1.350 50 I HN 0.515 nan 8.210 nan 0.000 0.464 51 N N 5.932 124.622 118.700 -0.016 0.000 2.621 51 N HA 0.239 4.979 4.740 -0.000 0.000 0.237 51 N C -1.031 174.458 175.510 -0.034 0.000 0.997 51 N CA -0.420 52.621 53.050 -0.016 0.000 0.918 51 N CB 0.480 38.955 38.487 -0.020 0.000 1.122 51 N HN 0.355 nan 8.380 nan 0.000 0.510 52 N N 2.344 121.030 118.700 -0.024 0.000 2.457 52 N HA 0.167 4.907 4.740 -0.000 0.000 0.250 52 N C 0.529 175.976 175.510 -0.105 0.000 0.982 52 N CA -0.166 52.807 53.050 -0.128 0.000 0.941 52 N CB 1.803 40.222 38.487 -0.114 0.000 1.120 52 N HN 0.588 nan 8.380 nan 0.000 0.505 53 K N 1.679 121.980 120.400 -0.165 0.000 2.306 53 K HA 0.236 4.556 4.320 -0.000 0.000 0.200 53 K C -0.381 176.220 176.600 0.001 0.000 1.083 53 K CA 0.393 56.666 56.287 -0.022 0.000 0.959 53 K CB 0.456 32.947 32.500 -0.015 0.000 0.994 53 K HN 0.349 nan 8.250 nan 0.000 0.492 54 N N 0.605 119.186 118.700 -0.198 0.000 2.342 54 N HA 0.238 4.978 4.740 -0.000 0.000 0.293 54 N C -1.383 173.975 175.510 -0.252 0.000 1.026 54 N CA -0.320 52.695 53.050 -0.059 0.000 0.857 54 N CB 1.384 39.864 38.487 -0.013 0.000 1.256 54 N HN -0.070 nan 8.380 nan 0.000 0.484 55 F N 0.127 120.142 119.950 0.108 0.000 2.507 55 F HA 0.329 4.856 4.527 -0.000 0.000 0.327 55 F C 1.290 177.203 175.800 0.190 0.000 1.068 55 F CA -0.719 57.359 58.000 0.130 0.000 0.965 55 F CB 0.895 39.945 39.000 0.084 0.000 1.192 55 F HN 0.252 nan 8.300 nan 0.000 0.476 56 H N 3.059 122.230 119.070 0.168 0.000 2.897 56 H HA 0.016 4.572 4.556 -0.000 0.000 0.347 56 H C 0.917 176.302 175.328 0.094 0.000 1.068 56 H CA -0.388 55.720 56.048 0.100 0.000 1.426 56 H CB 1.129 30.939 29.762 0.080 0.000 1.410 56 H HN 0.560 nan 8.280 nan 0.000 0.597 57 K N 1.629 122.124 120.400 0.159 0.000 2.074 57 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 57 K C 1.717 178.364 176.600 0.078 0.000 1.048 57 K CA 1.397 57.739 56.287 0.091 0.000 0.926 57 K CB -0.499 32.028 32.500 0.045 0.000 0.713 57 K HN 0.306 nan 8.250 nan 0.000 0.444 58 S N 1.350 117.107 115.700 0.096 0.000 2.474 58 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 58 S C 1.944 176.576 174.600 0.054 0.000 0.997 58 S CA 1.617 59.858 58.200 0.069 0.000 0.949 58 S CB -0.489 62.760 63.200 0.082 0.000 0.766 58 S HN 0.724 nan 8.310 nan 0.000 0.517 59 T N -1.120 113.477 114.554 0.071 0.000 3.023 59 T HA 0.195 4.545 4.350 -0.000 0.000 0.266 59 T C 1.646 176.307 174.700 -0.065 0.000 1.093 59 T CA 0.990 63.096 62.100 0.011 0.000 1.129 59 T CB -0.552 68.324 68.868 0.014 0.000 0.899 59 T HN 0.520 nan 8.240 nan 0.000 0.491 60 G N 1.544 110.318 108.800 -0.043 0.000 2.179 60 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 60 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 60 G C -0.012 174.782 174.900 -0.176 0.000 1.010 60 G CA 0.455 45.504 45.100 -0.085 0.000 0.736 60 G HN 0.607 nan 8.290 nan 0.000 0.513 61 M N 1.575 121.038 119.600 -0.230 0.000 2.233 61 M HA 0.389 4.869 4.480 -0.000 0.000 0.355 61 M C 1.245 177.416 176.300 -0.215 0.000 1.191 61 M CA -0.050 54.973 55.300 -0.462 0.000 1.101 61 M CB 1.175 33.264 32.600 -0.851 0.000 1.592 61 M HN 0.374 nan 8.290 nan 0.000 0.461 62 T N -0.403 114.048 114.554 -0.173 0.000 2.828 62 T HA 0.230 4.579 4.350 -0.000 0.000 0.290 62 T C 0.368 175.199 174.700 0.219 0.000 1.019 62 T CA -0.915 61.211 62.100 0.043 0.000 1.031 62 T CB 1.225 70.115 68.868 0.037 0.000 1.001 62 T HN 0.613 nan 8.240 nan 0.000 0.531 63 S N -0.064 115.751 115.700 0.192 0.000 2.549 63 S HA 0.209 4.679 4.470 -0.000 0.000 0.279 63 S C 0.362 175.054 174.600 0.155 0.000 1.321 63 S CA -0.741 57.590 58.200 0.219 0.000 1.054 63 S CB -0.156 63.125 63.200 0.134 0.000 0.899 63 S HN 0.617 nan 8.310 nan 0.000 0.497 64 R N 3.457 124.046 120.500 0.147 0.000 3.570 64 R HA 0.198 4.538 4.340 -0.000 0.000 0.233 64 R C -0.129 176.192 176.300 0.036 0.000 1.492 64 R CA -0.203 55.925 56.100 0.047 0.000 1.504 64 R CB 0.270 30.567 30.300 -0.004 0.000 1.314 64 R HN 0.458 nan 8.270 nan 0.000 0.687 65 S N 0.515 116.237 115.700 0.036 0.000 2.546 65 S HA 0.194 4.664 4.470 -0.000 0.000 0.290 65 S C 1.424 176.033 174.600 0.015 0.000 1.290 65 S CA 0.892 59.108 58.200 0.026 0.000 1.069 65 S CB 1.122 64.337 63.200 0.024 0.000 0.846 65 S HN 0.907 nan 8.310 nan 0.000 0.495 66 G N 2.305 111.113 108.800 0.013 0.000 2.238 66 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 66 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 66 G C 0.952 175.856 174.900 0.007 0.000 0.996 66 G CA 0.432 45.537 45.100 0.008 0.000 0.632 66 G HN 0.697 nan 8.290 nan 0.000 0.503 67 T N 0.331 114.890 114.554 0.007 0.000 2.995 67 T HA 0.039 4.389 4.350 -0.000 0.000 0.269 67 T C 1.908 176.610 174.700 0.004 0.000 1.091 67 T CA 1.980 64.084 62.100 0.005 0.000 1.128 67 T CB -0.308 68.564 68.868 0.007 0.000 0.891 67 T HN 0.333 nan 8.240 nan 0.000 0.492 68 D N 0.676 121.079 120.400 0.004 0.000 2.219 68 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 68 D C 2.180 178.483 176.300 0.004 0.000 0.970 68 D CA 0.601 54.602 54.000 0.003 0.000 0.851 68 D CB -0.272 40.530 40.800 0.003 0.000 0.943 68 D HN 0.317 nan 8.370 nan 0.000 0.488 69 V N 1.546 121.463 119.914 0.005 0.000 2.287 69 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 69 V C 1.944 178.042 176.094 0.007 0.000 1.053 69 V CA 1.750 64.053 62.300 0.006 0.000 1.027 69 V CB -0.403 31.424 31.823 0.005 0.000 0.646 69 V HN 0.047 nan 8.190 nan 0.000 0.447 70 D N 0.447 120.851 120.400 0.007 0.000 2.104 70 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 70 D C 2.236 178.543 176.300 0.011 0.000 0.994 70 D CA 1.773 55.779 54.000 0.009 0.000 0.830 70 D CB -0.454 40.350 40.800 0.007 0.000 0.959 70 D HN 0.424 nan 8.370 nan 0.000 0.452 71 A N 0.738 123.561 122.820 0.005 0.000 1.933 71 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 71 A C 2.262 179.851 177.584 0.010 0.000 1.175 71 A CA 2.245 54.283 52.037 0.002 0.000 0.628 71 A CB -0.649 18.348 19.000 -0.005 0.000 0.814 71 A HN 0.244 nan 8.150 nan 0.000 0.444 72 A N -0.141 122.685 122.820 0.010 0.000 1.929 72 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 72 A C 2.008 179.604 177.584 0.020 0.000 1.176 72 A CA 1.749 53.794 52.037 0.013 0.000 0.628 72 A CB -0.568 18.438 19.000 0.009 0.000 0.816 72 A HN 0.527 nan 8.150 nan 0.000 0.444 73 N N 0.285 118.997 118.700 0.019 0.000 2.120 73 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 73 N C 1.571 177.105 175.510 0.039 0.000 1.024 73 N CA 1.438 54.499 53.050 0.019 0.000 0.852 73 N CB -0.414 38.080 38.487 0.012 0.000 1.003 73 N HN 0.475 nan 8.380 nan 0.000 0.424 74 L N 0.317 121.577 121.223 0.062 0.000 2.056 74 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 74 L C 2.649 179.624 176.870 0.175 0.000 1.078 74 L CA 0.907 55.833 54.840 0.144 0.000 0.749 74 L CB -0.373 41.752 42.059 0.109 0.000 0.901 74 L HN 0.173 nan 8.230 nan 0.000 0.433 75 R N 0.329 120.882 120.500 0.089 0.000 2.081 75 R HA -0.244 4.096 4.340 -0.000 0.000 0.235 75 R C 2.233 178.585 176.300 0.086 0.000 1.131 75 R CA 1.913 58.061 56.100 0.079 0.000 0.960 75 R CB -0.048 30.274 30.300 0.037 0.000 0.856 75 R HN 0.230 nan 8.270 nan 0.000 0.436 76 E N -0.388 119.845 120.200 0.055 0.000 2.107 76 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 76 E C 1.593 178.205 176.600 0.019 0.000 0.982 76 E CA 1.956 58.376 56.400 0.034 0.000 0.809 76 E CB -0.119 29.590 29.700 0.015 0.000 0.756 76 E HN 0.273 nan 8.360 nan 0.000 0.459 77 T N -0.286 114.268 114.554 -0.001 0.000 2.737 77 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 77 T C 1.295 175.892 174.700 -0.172 0.000 1.038 77 T CA 1.398 63.427 62.100 -0.118 0.000 1.144 77 T CB -0.403 68.350 68.868 -0.192 0.000 0.866 77 T HN 0.160 nan 8.240 nan 0.000 0.434 78 F N 0.980 120.920 119.950 -0.018 0.000 2.456 78 F HA 0.206 4.733 4.527 0.000 0.000 0.298 78 F C 2.481 178.337 175.800 0.093 0.000 1.104 78 F CA 0.289 58.296 58.000 0.011 0.000 1.435 78 F CB -0.215 38.718 39.000 -0.112 0.000 1.078 78 F HN -0.043 nan 8.300 nan 0.000 0.546 79 R N 0.643 121.253 120.500 0.184 0.000 2.081 79 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 79 R C 1.792 178.143 176.300 0.085 0.000 1.131 79 R CA 1.654 57.828 56.100 0.123 0.000 0.960 79 R CB -0.274 30.071 30.300 0.076 0.000 0.856 79 R HN 0.166 nan 8.270 nan 0.000 0.436 80 N N 0.543 119.271 118.700 0.046 0.000 2.459 80 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 80 N C 1.303 176.827 175.510 0.023 0.000 1.046 80 N CA 0.745 53.805 53.050 0.017 0.000 0.904 80 N CB 0.114 38.593 38.487 -0.013 0.000 0.964 80 N HN 0.313 nan 8.380 nan 0.000 0.444 81 L N 0.557 121.817 121.223 0.061 0.000 2.591 81 L HA 0.113 4.453 4.340 -0.000 0.000 0.228 81 L C 0.102 177.030 176.870 0.096 0.000 1.133 81 L CA 0.069 54.970 54.840 0.102 0.000 0.880 81 L CB 0.066 42.227 42.059 0.169 0.000 1.033 81 L HN -0.096 nan 8.230 nan 0.000 0.450 82 K N -1.792 118.656 120.400 0.080 0.000 3.291 82 K HA -0.201 4.119 4.320 -0.000 0.000 0.290 82 K C -0.728 175.843 176.600 -0.048 0.000 1.235 82 K CA 0.728 57.019 56.287 0.007 0.000 0.848 82 K CB -2.764 29.708 32.500 -0.047 0.000 1.295 82 K HN 0.204 nan 8.250 nan 0.000 0.497 83 Y N 1.324 121.670 120.300 0.076 0.000 2.304 83 Y HA 0.155 4.705 4.550 -0.000 0.000 0.327 83 Y C 1.375 177.298 175.900 0.040 0.000 1.209 83 Y CA -0.238 57.901 58.100 0.065 0.000 1.299 83 Y CB 0.700 39.216 38.460 0.095 0.000 1.249 83 Y HN 0.064 nan 8.280 nan 0.000 0.519 84 E N 2.917 123.211 120.200 0.157 0.000 1.944 84 E HA 0.237 4.587 4.350 -0.000 0.000 0.272 84 E C -1.323 175.330 176.600 0.088 0.000 1.195 84 E CA -0.287 56.170 56.400 0.096 0.000 0.926 84 E CB 0.189 29.929 29.700 0.067 0.000 1.051 84 E HN 0.389 nan 8.360 nan 0.000 0.404 85 V N 5.528 125.483 119.914 0.068 0.000 2.546 85 V HA 0.320 4.440 4.120 -0.000 0.000 0.284 85 V C 0.278 176.375 176.094 0.005 0.000 1.050 85 V CA -0.324 61.989 62.300 0.021 0.000 0.981 85 V CB 1.298 33.139 31.823 0.030 0.000 0.990 85 V HN 0.631 nan 8.190 nan 0.000 0.474 86 R N 3.468 123.956 120.500 -0.020 0.000 2.439 86 R HA 0.460 4.800 4.340 -0.000 0.000 0.310 86 R C -1.033 175.252 176.300 -0.026 0.000 0.955 86 R CA -0.626 55.468 56.100 -0.010 0.000 0.853 86 R CB 1.406 31.710 30.300 0.006 0.000 1.171 86 R HN 0.657 nan 8.270 nan 0.000 0.449 87 N N 1.859 120.549 118.700 -0.017 0.000 2.421 87 N HA 0.283 5.023 4.740 -0.000 0.000 0.285 87 N C -1.038 174.463 175.510 -0.015 0.000 1.027 87 N CA -0.505 52.532 53.050 -0.022 0.000 0.918 87 N CB 1.021 39.499 38.487 -0.016 0.000 1.152 87 N HN 0.078 nan 8.380 nan 0.000 0.485 88 K N 1.525 121.915 120.400 -0.017 0.000 2.378 88 K HA 0.447 4.767 4.320 -0.000 0.000 0.252 88 K C -1.055 175.535 176.600 -0.017 0.000 0.931 88 K CA -0.636 55.645 56.287 -0.011 0.000 0.794 88 K CB 1.543 34.041 32.500 -0.003 0.000 1.181 88 K HN 0.595 nan 8.250 nan 0.000 0.425 89 N N 1.397 120.085 118.700 -0.020 0.000 2.321 89 N HA 0.226 4.966 4.740 -0.000 0.000 0.299 89 N C -1.465 174.018 175.510 -0.045 0.000 1.048 89 N CA -0.678 52.352 53.050 -0.032 0.000 0.836 89 N CB 1.115 39.585 38.487 -0.028 0.000 1.269 89 N HN 0.402 nan 8.380 nan 0.000 0.486 90 D N 1.365 121.717 120.400 -0.079 0.000 2.803 90 D HA -0.165 4.475 4.640 -0.000 0.000 0.233 90 D C -0.874 175.381 176.300 -0.074 0.000 1.182 90 D CA 0.891 54.820 54.000 -0.120 0.000 0.726 90 D CB -0.610 40.128 40.800 -0.103 0.000 0.987 90 D HN 0.399 nan 8.370 nan 0.000 0.412 91 L N 0.451 121.639 121.223 -0.059 0.000 2.334 91 L HA 0.359 4.698 4.340 -0.000 0.000 0.277 91 L C 1.655 178.510 176.870 -0.025 0.000 1.075 91 L CA -0.714 54.113 54.840 -0.023 0.000 0.804 91 L CB 1.300 43.360 42.059 0.001 0.000 1.174 91 L HN 0.137 nan 8.230 nan 0.000 0.438 92 T N -1.282 113.265 114.554 -0.012 0.000 2.766 92 T HA 0.141 4.491 4.350 -0.000 0.000 0.295 92 T C 1.256 175.962 174.700 0.010 0.000 1.024 92 T CA -0.585 61.501 62.100 -0.024 0.000 1.018 92 T CB 0.809 69.669 68.868 -0.013 0.000 1.002 92 T HN 0.780 nan 8.240 nan 0.000 0.532 93 R N 0.752 121.262 120.500 0.016 0.000 2.096 93 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 93 R C 1.707 178.030 176.300 0.038 0.000 1.127 93 R CA 1.688 57.810 56.100 0.035 0.000 0.968 93 R CB -0.647 29.673 30.300 0.033 0.000 0.861 93 R HN 0.702 nan 8.270 nan 0.000 0.440 94 E N 1.269 121.487 120.200 0.030 0.000 2.077 94 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 94 E C 1.896 178.514 176.600 0.031 0.000 0.989 94 E CA 1.772 58.192 56.400 0.033 0.000 0.800 94 E CB -0.050 29.667 29.700 0.028 0.000 0.746 94 E HN 0.543 nan 8.360 nan 0.000 0.452 95 E N 0.100 120.316 120.200 0.026 0.000 2.153 95 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 95 E C 2.012 178.630 176.600 0.029 0.000 0.988 95 E CA 0.714 57.127 56.400 0.021 0.000 0.811 95 E CB -0.069 29.641 29.700 0.018 0.000 0.746 95 E HN 0.276 nan 8.360 nan 0.000 0.466 96 I N 0.294 120.890 120.570 0.045 0.000 2.202 96 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 96 I C 2.239 178.406 176.117 0.084 0.000 1.091 96 I CA 0.765 62.106 61.300 0.068 0.000 1.368 96 I CB -0.090 37.958 38.000 0.080 0.000 1.058 96 I HN 0.002 nan 8.210 nan 0.000 0.410 97 V N 0.707 120.675 119.914 0.091 0.000 2.427 97 V HA -0.212 3.907 4.120 -0.000 0.000 0.248 97 V C 2.420 178.511 176.094 -0.005 0.000 1.051 97 V CA 1.618 63.994 62.300 0.126 0.000 1.048 97 V CB -0.634 31.286 31.823 0.162 0.000 0.666 97 V HN 0.411 nan 8.190 nan 0.000 0.456 98 E N -0.120 120.069 120.200 -0.018 0.000 2.150 98 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 98 E C 2.119 178.660 176.600 -0.097 0.000 0.985 98 E CA 0.880 57.237 56.400 -0.072 0.000 0.814 98 E CB -0.356 29.324 29.700 -0.033 0.000 0.752 98 E HN 0.475 nan 8.360 nan 0.000 0.466 99 L N 0.449 121.648 121.223 -0.041 0.000 2.017 99 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 99 L C 2.290 179.139 176.870 -0.034 0.000 1.073 99 L CA 1.615 56.444 54.840 -0.018 0.000 0.745 99 L CB -0.486 41.592 42.059 0.031 0.000 0.894 99 L HN 0.007 nan 8.230 nan 0.000 0.432 100 M N -0.639 118.942 119.600 -0.031 0.000 2.117 100 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 100 M C 2.428 178.428 176.300 -0.500 0.000 1.065 100 M CA 1.607 56.899 55.300 -0.015 0.000 1.114 100 M CB -0.551 32.163 32.600 0.190 0.000 1.361 100 M HN 0.222 nan 8.290 nan 0.000 0.408 101 R N 0.092 120.050 120.500 -0.905 0.000 2.080 101 R HA -0.192 4.147 4.340 -0.000 0.000 0.236 101 R C 1.577 177.583 176.300 -0.489 0.000 1.137 101 R CA 2.136 57.599 56.100 -1.063 0.000 0.943 101 R CB -0.438 29.372 30.300 -0.817 0.000 0.846 101 R HN 0.319 nan 8.270 nan 0.000 0.431 102 D N -0.137 120.093 120.400 -0.283 0.000 2.144 102 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 102 D C 1.951 178.184 176.300 -0.111 0.000 0.984 102 D CA 1.096 55.002 54.000 -0.158 0.000 0.834 102 D CB -0.168 40.574 40.800 -0.096 0.000 0.955 102 D HN 0.123 nan 8.370 nan 0.000 0.465 103 V N 1.314 121.188 119.914 -0.066 0.000 2.427 103 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 103 V C 2.517 178.631 176.094 0.033 0.000 1.051 103 V CA 1.880 64.210 62.300 0.050 0.000 1.048 103 V CB -0.580 31.368 31.823 0.209 0.000 0.666 103 V HN 0.278 nan 8.190 nan 0.000 0.456 104 S N -0.490 115.074 115.700 -0.227 0.000 2.481 104 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 104 S C 1.668 176.167 174.600 -0.169 0.000 0.996 104 S CA 0.770 58.726 58.200 -0.408 0.000 0.942 104 S CB -0.313 62.354 63.200 -0.889 0.000 0.768 104 S HN 0.626 nan 8.310 nan 0.000 0.520 105 K N 0.974 121.295 120.400 -0.133 0.000 2.404 105 K HA 0.223 4.543 4.320 -0.000 0.000 0.194 105 K C 0.175 176.743 176.600 -0.054 0.000 1.023 105 K CA 0.015 56.252 56.287 -0.082 0.000 1.094 105 K CB 0.255 32.696 32.500 -0.099 0.000 0.841 105 K HN 0.600 nan 8.250 nan 0.000 0.523 106 E N 1.319 121.484 120.200 -0.057 0.000 2.391 106 E HA -0.028 4.321 4.350 -0.000 0.000 0.255 106 E C -0.447 176.050 176.600 -0.171 0.000 1.187 106 E CA -0.198 56.108 56.400 -0.156 0.000 0.941 106 E CB 0.493 30.013 29.700 -0.299 0.000 1.010 106 E HN -0.047 nan 8.360 nan 0.000 0.458 107 D N 0.608 120.894 120.400 -0.190 0.000 2.339 107 D HA 0.030 4.670 4.640 -0.000 0.000 0.241 107 D C -0.112 176.067 176.300 -0.202 0.000 1.183 107 D CA -0.020 53.908 54.000 -0.119 0.000 0.859 107 D CB 0.282 41.043 40.800 -0.064 0.000 1.067 107 D HN 0.419 nan 8.370 nan 0.000 0.484 108 H N 2.323 121.376 119.070 -0.030 0.000 2.517 108 H HA 0.102 4.658 4.556 -0.000 0.000 0.282 108 H C 1.388 176.678 175.328 -0.063 0.000 1.023 108 H CA -0.127 55.898 56.048 -0.039 0.000 1.169 108 H CB 0.565 30.300 29.762 -0.045 0.000 1.454 108 H HN 0.310 nan 8.280 nan 0.000 0.556 109 S N 0.972 116.701 115.700 0.048 0.000 2.387 109 S HA -0.125 4.344 4.470 -0.000 0.000 0.230 109 S C 1.789 176.418 174.600 0.047 0.000 1.035 109 S CA 1.240 59.464 58.200 0.040 0.000 1.014 109 S CB 0.028 63.262 63.200 0.057 0.000 0.836 109 S HN 0.481 nan 8.310 nan 0.000 0.466 110 K N 0.726 121.158 120.400 0.052 0.000 2.437 110 K HA 0.170 4.490 4.320 -0.000 0.000 0.198 110 K C 0.005 176.634 176.600 0.048 0.000 1.024 110 K CA 0.090 56.447 56.287 0.117 0.000 1.148 110 K CB 0.320 32.873 32.500 0.089 0.000 0.860 110 K HN 0.263 nan 8.250 nan 0.000 0.515 111 R N 0.097 120.541 120.500 -0.093 0.000 2.460 111 R HA 0.222 4.562 4.340 -0.000 0.000 0.303 111 R C 0.687 176.778 176.300 -0.349 0.000 0.968 111 R CA -0.288 55.748 56.100 -0.108 0.000 0.889 111 R CB 1.501 31.822 30.300 0.035 0.000 1.123 111 R HN -0.098 nan 8.270 nan 0.000 0.455 112 S N 0.377 115.949 115.700 -0.213 0.000 2.414 112 S HA -0.052 4.417 4.470 -0.000 0.000 0.227 112 S C 0.676 175.196 174.600 -0.134 0.000 1.022 112 S CA 0.882 58.964 58.200 -0.197 0.000 0.958 112 S CB 0.109 63.338 63.200 0.048 0.000 0.797 112 S HN 0.797 nan 8.310 nan 0.000 0.493 113 S N -0.380 115.293 115.700 -0.045 0.000 2.672 113 S HA 0.725 5.195 4.470 -0.000 0.000 0.271 113 S C -1.634 173.049 174.600 0.138 0.000 1.171 113 S CA -0.936 57.275 58.200 0.019 0.000 0.817 113 S CB 1.383 64.624 63.200 0.068 0.000 1.150 113 S HN 0.134 nan 8.310 nan 0.000 0.478 114 F N 0.635 120.522 119.950 -0.104 0.000 2.569 114 F HA 0.775 5.302 4.527 -0.000 0.000 0.312 114 F C -1.733 173.860 175.800 -0.344 0.000 1.109 114 F CA -0.643 57.241 58.000 -0.194 0.000 0.919 114 F CB 1.938 40.745 39.000 -0.322 0.000 1.211 114 F HN 0.612 nan 8.300 nan 0.000 0.446 115 V N 5.053 124.228 119.914 -1.231 0.000 2.638 115 V HA 0.485 4.604 4.120 -0.000 0.000 0.306 115 V C -1.088 174.088 176.094 -1.530 0.000 1.052 115 V CA -0.888 60.668 62.300 -1.240 0.000 0.885 115 V CB 1.610 32.788 31.823 -1.076 0.000 0.999 115 V HN 1.002 nan 8.190 nan 0.000 0.424 116 C N 5.824 124.333 119.300 -1.319 0.000 2.396 116 C HA 0.846 5.306 4.460 -0.000 0.000 0.321 116 C C -0.592 174.086 174.990 -0.520 0.000 1.233 116 C CA -0.177 58.310 59.018 -0.885 0.000 1.440 116 C CB 0.774 28.034 27.740 -0.801 0.000 2.110 116 C HN 0.725 nan 8.230 nan 0.000 0.473 117 V N 7.333 127.029 119.914 -0.363 0.000 2.417 117 V HA 0.515 4.634 4.120 -0.000 0.000 0.291 117 V C -0.320 175.717 176.094 -0.094 0.000 1.024 117 V CA -0.373 61.799 62.300 -0.214 0.000 0.861 117 V CB 1.521 33.201 31.823 -0.237 0.000 0.985 117 V HN 0.771 nan 8.190 nan 0.000 0.436 118 L N 6.188 127.396 121.223 -0.024 0.000 2.325 118 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 118 L C -0.838 176.048 176.870 0.026 0.000 1.004 118 L CA -0.396 54.458 54.840 0.022 0.000 0.823 118 L CB 1.505 43.603 42.059 0.064 0.000 1.236 118 L HN 0.445 nan 8.230 nan 0.000 0.415 119 L N 3.205 124.446 121.223 0.030 0.000 2.318 119 L HA 0.704 5.044 4.340 -0.000 0.000 0.277 119 L C -0.078 176.833 176.870 0.068 0.000 1.008 119 L CA -0.008 54.851 54.840 0.033 0.000 0.846 119 L CB 1.502 43.568 42.059 0.012 0.000 1.220 119 L HN 0.661 nan 8.230 nan 0.000 0.423 120 S N 0.128 115.878 115.700 0.084 0.000 2.683 120 S HA 0.434 4.904 4.470 -0.000 0.000 0.269 120 S C -1.077 173.565 174.600 0.071 0.000 1.165 120 S CA -0.727 57.570 58.200 0.162 0.000 0.840 120 S CB 1.094 64.461 63.200 0.279 0.000 1.169 120 S HN 0.589 nan 8.310 nan 0.000 0.490 121 H N 0.124 119.293 119.070 0.166 0.000 2.671 121 H HA 0.560 5.116 4.556 -0.000 0.000 0.372 121 H C 0.637 176.156 175.328 0.318 0.000 1.227 121 H CA 0.870 56.954 56.048 0.060 0.000 1.426 121 H CB 0.758 30.337 29.762 -0.306 0.000 1.480 121 H HN 0.864 nan 8.280 nan 0.000 0.611 122 G N 0.131 109.193 108.800 0.437 0.000 2.608 122 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 122 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 122 G C -1.253 173.817 174.900 0.284 0.000 1.425 122 G CA -0.641 44.675 45.100 0.360 0.000 0.787 122 G HN 0.529 nan 8.290 nan 0.000 0.484 123 E N -1.003 119.289 120.200 0.153 0.000 2.446 123 E HA 0.384 4.734 4.350 -0.000 0.000 0.269 123 E C -1.188 175.431 176.600 0.031 0.000 0.977 123 E CA -0.977 55.479 56.400 0.094 0.000 0.854 123 E CB 2.118 31.876 29.700 0.097 0.000 1.545 123 E HN 0.424 nan 8.360 nan 0.000 0.448 124 E N 0.059 120.271 120.200 0.019 0.000 2.493 124 E HA 0.161 4.511 4.350 -0.000 0.000 0.255 124 E C 0.598 177.186 176.600 -0.019 0.000 0.999 124 E CA 1.630 58.031 56.400 0.001 0.000 0.934 124 E CB -0.018 29.683 29.700 0.001 0.000 0.940 124 E HN 0.706 nan 8.360 nan 0.000 0.473 125 G N 3.818 112.602 108.800 -0.027 0.000 2.162 125 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 125 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 125 G C 0.228 175.087 174.900 -0.068 0.000 0.976 125 G CA 0.352 45.425 45.100 -0.046 0.000 0.655 125 G HN 0.507 nan 8.290 nan 0.000 0.533 126 I N -0.393 120.130 120.570 -0.078 0.000 2.769 126 I HA 0.696 4.866 4.170 -0.000 0.000 0.298 126 I C -0.765 175.268 176.117 -0.140 0.000 1.128 126 I CA -1.256 59.953 61.300 -0.150 0.000 1.031 126 I CB 2.134 39.996 38.000 -0.230 0.000 1.235 126 I HN 0.062 nan 8.210 nan 0.000 0.423 127 I N 4.330 124.802 120.570 -0.163 0.000 2.608 127 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 127 I C -1.431 174.612 176.117 -0.124 0.000 1.049 127 I CA -0.170 61.099 61.300 -0.051 0.000 1.063 127 I CB 1.677 39.697 38.000 0.034 0.000 1.248 127 I HN 0.216 nan 8.210 nan 0.000 0.424 128 F N 4.990 125.021 119.950 0.135 0.000 2.408 128 F HA 0.633 5.160 4.527 -0.000 0.000 0.344 128 F C 1.117 177.049 175.800 0.219 0.000 1.112 128 F CA 0.018 58.123 58.000 0.175 0.000 1.096 128 F CB 1.390 40.515 39.000 0.209 0.000 1.129 128 F HN 0.543 nan 8.300 nan 0.000 0.486 129 G N 0.484 109.462 108.800 0.296 0.000 2.621 129 G HA2 0.279 4.239 3.960 -0.000 0.000 0.271 129 G HA3 0.279 4.239 3.960 -0.000 0.000 0.271 129 G C 0.891 175.938 174.900 0.245 0.000 1.236 129 G CA -0.009 45.208 45.100 0.195 0.000 0.958 129 G HN 0.712 nan 8.290 nan 0.000 0.512 130 T N -1.896 112.660 114.554 0.003 0.000 3.007 130 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 130 T C 1.277 175.893 174.700 -0.141 0.000 1.107 130 T CA 1.386 63.418 62.100 -0.113 0.000 1.118 130 T CB -0.141 68.584 68.868 -0.238 0.000 0.889 130 T HN 0.575 nan 8.240 nan 0.000 0.506 131 N N 0.846 119.427 118.700 -0.199 0.000 2.197 131 N HA 0.420 5.160 4.740 -0.000 0.000 0.228 131 N C 0.518 176.047 175.510 0.032 0.000 1.212 131 N CA 0.081 52.993 53.050 -0.230 0.000 0.883 131 N CB 0.783 39.035 38.487 -0.393 0.000 1.107 131 N HN 0.645 nan 8.380 nan 0.000 0.519 132 G N 0.430 109.340 108.800 0.184 0.000 2.361 132 G HA2 0.157 4.117 3.960 -0.000 0.000 0.305 132 G HA3 0.157 4.117 3.960 -0.000 0.000 0.305 132 G C -3.607 171.425 174.900 0.220 0.000 1.367 132 G CA -0.897 44.360 45.100 0.260 0.000 0.951 132 G HN 0.038 nan 8.290 nan 0.000 0.615 133 P HA 0.604 nan 4.420 nan 0.000 0.279 133 P C -0.695 176.502 177.300 -0.171 0.000 1.252 133 P CA -0.454 62.434 63.100 -0.353 0.000 0.811 133 P CB 2.016 33.401 31.700 -0.526 0.000 1.035 134 V N 1.822 121.621 119.914 -0.192 0.000 2.577 134 V HA 0.195 4.315 4.120 -0.000 0.000 0.303 134 V C -0.196 175.831 176.094 -0.112 0.000 1.042 134 V CA -0.683 61.561 62.300 -0.094 0.000 0.872 134 V CB 1.542 33.352 31.823 -0.022 0.000 0.998 134 V HN 0.464 nan 8.190 nan 0.000 0.423 135 D N 3.528 123.874 120.400 -0.090 0.000 2.425 135 D HA 0.182 4.821 4.640 -0.000 0.000 0.247 135 D C 1.240 177.496 176.300 -0.074 0.000 1.147 135 D CA 0.065 54.011 54.000 -0.090 0.000 0.879 135 D CB 1.723 42.474 40.800 -0.082 0.000 1.179 135 D HN 0.368 nan 8.370 nan 0.000 0.456 136 L N 2.113 123.289 121.223 -0.077 0.000 2.127 136 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 136 L C 2.208 179.013 176.870 -0.109 0.000 1.089 136 L CA 1.168 55.960 54.840 -0.079 0.000 0.757 136 L CB -0.225 41.784 42.059 -0.084 0.000 0.899 136 L HN 0.265 nan 8.230 nan 0.000 0.434 137 K N 0.566 120.900 120.400 -0.110 0.000 2.211 137 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 137 K C 2.027 178.538 176.600 -0.149 0.000 1.050 137 K CA 1.225 57.435 56.287 -0.128 0.000 0.945 137 K CB -0.051 32.385 32.500 -0.107 0.000 0.732 137 K HN 0.090 nan 8.250 nan 0.000 0.451 138 K N 0.061 120.379 120.400 -0.137 0.000 2.097 138 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 138 K C 1.805 178.279 176.600 -0.211 0.000 1.050 138 K CA 1.369 57.538 56.287 -0.197 0.000 0.938 138 K CB -0.058 32.374 32.500 -0.114 0.000 0.718 138 K HN 0.106 nan 8.250 nan 0.000 0.442 139 I N 0.860 121.422 120.570 -0.013 0.000 2.202 139 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 139 I C 2.373 178.624 176.117 0.224 0.000 1.091 139 I CA 1.680 63.105 61.300 0.209 0.000 1.368 139 I CB -0.454 37.671 38.000 0.208 0.000 1.058 139 I HN 0.340 nan 8.210 nan 0.000 0.410 140 T N -1.988 112.537 114.554 -0.047 0.000 2.995 140 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 140 T C 1.649 176.379 174.700 0.051 0.000 1.091 140 T CA 0.816 62.851 62.100 -0.108 0.000 1.128 140 T CB -0.413 68.174 68.868 -0.468 0.000 0.891 140 T HN 0.164 nan 8.240 nan 0.000 0.492 141 N N 1.177 119.815 118.700 -0.103 0.000 2.223 141 N HA 0.032 4.772 4.740 -0.000 0.000 0.185 141 N C 1.151 176.559 175.510 -0.170 0.000 1.016 141 N CA 0.695 53.645 53.050 -0.168 0.000 0.863 141 N CB -0.667 37.647 38.487 -0.289 0.000 0.983 141 N HN 0.439 nan 8.380 nan 0.000 0.429 142 F N -0.465 119.442 119.950 -0.073 0.000 2.373 142 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 142 F C 1.225 176.725 175.800 -0.500 0.000 1.080 142 F CA 0.686 58.494 58.000 -0.321 0.000 1.417 142 F CB -0.519 38.172 39.000 -0.516 0.000 1.070 142 F HN -0.000 nan 8.300 nan 0.000 0.546 143 F N -0.864 119.154 119.950 0.115 0.000 2.664 143 F HA 0.238 4.765 4.527 -0.000 0.000 0.303 143 F C 1.131 176.941 175.800 0.016 0.000 1.092 143 F CA -0.626 57.396 58.000 0.037 0.000 1.305 143 F CB -0.362 38.698 39.000 0.099 0.000 1.054 143 F HN -0.392 nan 8.300 nan 0.000 0.565 144 R N 0.281 120.844 120.500 0.105 0.000 2.758 144 R HA 0.024 4.364 4.340 -0.000 0.000 0.263 144 R C 1.817 178.144 176.300 0.045 0.000 1.010 144 R CA 0.545 56.680 56.100 0.058 0.000 1.114 144 R CB 0.126 30.430 30.300 0.006 0.000 0.985 144 R HN 0.358 nan 8.270 nan 0.000 0.439 145 G N 1.708 110.534 108.800 0.043 0.000 2.507 145 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.221 145 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.221 145 G C 0.767 175.679 174.900 0.020 0.000 1.119 145 G CA 1.302 46.424 45.100 0.035 0.000 0.751 145 G HN 0.824 nan 8.290 nan 0.000 0.574 146 D N -0.532 119.874 120.400 0.011 0.000 2.354 146 D HA 0.036 4.676 4.640 -0.000 0.000 0.209 146 D C 2.169 178.466 176.300 -0.005 0.000 1.015 146 D CA 0.135 54.137 54.000 0.003 0.000 0.867 146 D CB -0.244 40.556 40.800 -0.001 0.000 0.933 146 D HN 0.359 nan 8.370 nan 0.000 0.520 147 R N -0.850 119.643 120.500 -0.011 0.000 2.307 147 R HA 0.243 4.583 4.340 -0.000 0.000 0.200 147 R C 0.079 176.354 176.300 -0.041 0.000 0.893 147 R CA 0.024 56.110 56.100 -0.023 0.000 1.042 147 R CB 0.683 30.965 30.300 -0.029 0.000 1.059 147 R HN 0.087 nan 8.270 nan 0.000 0.530 148 C N 2.360 121.636 119.300 -0.041 0.000 2.492 148 C HA 0.386 4.846 4.460 -0.000 0.000 0.284 148 C C 1.307 176.286 174.990 -0.018 0.000 1.082 148 C CA -0.796 58.189 59.018 -0.056 0.000 1.555 148 C CB 0.055 27.727 27.740 -0.114 0.000 1.798 148 C HN 0.324 nan 8.230 nan 0.000 0.413 149 R N 1.821 122.319 120.500 -0.003 0.000 2.148 149 R HA -0.046 4.294 4.340 -0.000 0.000 0.227 149 R C 2.143 178.455 176.300 0.019 0.000 1.103 149 R CA 1.528 57.635 56.100 0.011 0.000 0.983 149 R CB -0.571 29.738 30.300 0.014 0.000 0.874 149 R HN 0.837 nan 8.270 nan 0.000 0.451 150 S N -0.109 115.609 115.700 0.030 0.000 2.607 150 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 150 S C 1.629 176.234 174.600 0.007 0.000 0.969 150 S CA 0.325 58.551 58.200 0.044 0.000 0.927 150 S CB -0.106 63.150 63.200 0.092 0.000 0.772 150 S HN 0.197 nan 8.310 nan 0.000 0.533 151 L N 1.145 122.347 121.223 -0.035 0.000 2.766 151 L HA 0.219 4.559 4.340 -0.000 0.000 0.242 151 L C 0.099 176.959 176.870 -0.017 0.000 1.136 151 L CA -0.194 54.604 54.840 -0.070 0.000 0.933 151 L CB 0.023 41.998 42.059 -0.140 0.000 1.241 151 L HN 0.137 nan 8.230 nan 0.000 0.522 152 T N 0.718 115.278 114.554 0.010 0.000 2.908 152 T HA 0.229 4.579 4.350 -0.000 0.000 0.301 152 T C 1.275 176.008 174.700 0.054 0.000 1.019 152 T CA 1.086 63.207 62.100 0.036 0.000 1.152 152 T CB 0.812 69.703 68.868 0.039 0.000 0.966 152 T HN 0.576 nan 8.240 nan 0.000 0.540 153 G N 2.841 111.688 108.800 0.080 0.000 2.176 153 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 153 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 153 G C 0.023 175.011 174.900 0.147 0.000 0.979 153 G CA 0.119 45.298 45.100 0.132 0.000 0.641 153 G HN 0.675 nan 8.290 nan 0.000 0.530 154 K N 1.219 121.635 120.400 0.026 0.000 2.203 154 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 154 K C -2.618 173.844 176.600 -0.229 0.000 0.944 154 K CA -2.101 54.123 56.287 -0.106 0.000 0.829 154 K CB 2.406 34.840 32.500 -0.110 0.000 1.125 154 K HN -0.001 nan 8.250 nan 0.000 0.430 155 P HA 0.098 nan 4.420 nan 0.000 0.276 155 P C -1.350 175.854 177.300 -0.159 0.000 1.235 155 P CA -0.249 62.593 63.100 -0.431 0.000 0.772 155 P CB 0.536 31.844 31.700 -0.653 0.000 0.871 156 K N 2.825 123.191 120.400 -0.057 0.000 2.425 156 K HA 0.421 4.741 4.320 -0.000 0.000 0.259 156 K C -0.696 175.895 176.600 -0.015 0.000 0.978 156 K CA -0.858 55.436 56.287 0.011 0.000 0.883 156 K CB 1.162 33.758 32.500 0.161 0.000 1.110 156 K HN 0.285 nan 8.250 nan 0.000 0.436 157 L N 4.343 125.421 121.223 -0.241 0.000 2.287 157 L HA 0.520 4.860 4.340 -0.000 0.000 0.287 157 L C -1.629 174.957 176.870 -0.474 0.000 1.022 157 L CA -0.313 54.388 54.840 -0.232 0.000 0.814 157 L CB 0.230 42.146 42.059 -0.238 0.000 1.217 157 L HN 0.398 nan 8.230 nan 0.000 0.420 158 F N 6.036 125.896 119.950 -0.151 0.000 2.449 158 F HA 0.542 5.069 4.527 -0.000 0.000 0.342 158 F C 0.003 175.734 175.800 -0.114 0.000 1.127 158 F CA -0.433 57.476 58.000 -0.152 0.000 0.975 158 F CB 1.404 40.347 39.000 -0.095 0.000 1.146 158 F HN 0.263 nan 8.300 nan 0.000 0.444 159 I N 5.382 125.936 120.570 -0.026 0.000 2.362 159 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 159 I C -0.760 175.362 176.117 0.009 0.000 0.994 159 I CA -0.438 60.851 61.300 -0.018 0.000 1.158 159 I CB 1.346 39.302 38.000 -0.073 0.000 1.315 159 I HN 0.419 nan 8.210 nan 0.000 0.451 160 I N 6.144 126.732 120.570 0.031 0.000 2.448 160 I HA 0.211 4.380 4.170 -0.000 0.000 0.281 160 I C -0.413 175.722 176.117 0.030 0.000 1.027 160 I CA -0.582 60.740 61.300 0.037 0.000 1.111 160 I CB 1.610 39.638 38.000 0.047 0.000 1.236 160 I HN 0.458 nan 8.210 nan 0.000 0.452 161 Q N 6.397 126.213 119.800 0.027 0.000 2.465 161 Q HA 0.806 5.146 4.340 -0.000 0.000 0.237 161 Q C -1.160 174.860 176.000 0.034 0.000 1.051 161 Q CA -0.291 55.526 55.803 0.025 0.000 0.874 161 Q CB 1.179 29.927 28.738 0.015 0.000 1.207 161 Q HN 0.761 nan 8.270 nan 0.000 0.508 162 A N 2.282 125.127 122.820 0.042 0.000 2.597 162 A HA 0.524 4.844 4.320 -0.000 0.000 0.292 162 A C -0.857 176.765 177.584 0.063 0.000 1.057 162 A CA -0.785 51.289 52.037 0.062 0.000 0.674 162 A CB 0.564 19.618 19.000 0.089 0.000 1.278 162 A HN 0.663 nan 8.150 nan 0.000 0.416 163 C N 0.354 119.704 119.300 0.083 0.000 2.689 163 C HA 0.405 4.864 4.460 -0.000 0.000 0.409 163 C C 1.566 176.597 174.990 0.068 0.000 1.293 163 C CA 0.136 59.198 59.018 0.073 0.000 2.136 163 C CB -0.202 27.589 27.740 0.086 0.000 2.719 163 C HN 0.813 nan 8.230 nan 0.000 0.644 164 R N 1.068 121.597 120.500 0.048 0.000 2.629 164 R HA 0.417 4.757 4.340 -0.000 0.000 0.386 164 R C 0.536 176.855 176.300 0.031 0.000 1.071 164 R CA 0.408 56.530 56.100 0.036 0.000 1.104 164 R CB 0.515 30.830 30.300 0.024 0.000 1.370 164 R HN 1.045 nan 8.270 nan 0.000 0.574 165 G N -0.039 108.784 108.800 0.038 0.000 2.320 165 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.274 165 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.274 165 G C -0.065 174.849 174.900 0.024 0.000 1.324 165 G CA -0.141 44.977 45.100 0.029 0.000 0.957 165 G HN 0.009 nan 8.290 nan 0.000 0.481 166 T N -1.658 112.906 114.554 0.016 0.000 3.288 166 T HA 0.500 4.850 4.350 -0.000 0.000 0.293 166 T C 0.226 174.930 174.700 0.008 0.000 1.008 166 T CA 0.302 62.408 62.100 0.010 0.000 0.929 166 T CB 0.350 69.221 68.868 0.004 0.000 1.152 166 T HN 0.537 nan 8.240 nan 0.000 0.517 167 E N 1.208 121.414 120.200 0.009 0.000 2.349 167 E HA 0.566 4.915 4.350 -0.000 0.000 0.265 167 E C -0.780 175.825 176.600 0.007 0.000 1.064 167 E CA -0.561 55.844 56.400 0.007 0.000 0.886 167 E CB 1.219 30.923 29.700 0.007 0.000 1.036 167 E HN 0.358 nan 8.360 nan 0.000 0.413 168 L N 1.634 122.860 121.223 0.006 0.000 2.365 168 L HA 0.297 4.637 4.340 -0.000 0.000 0.273 168 L C -0.408 176.465 176.870 0.005 0.000 1.000 168 L CA -0.843 54.000 54.840 0.006 0.000 0.819 168 L CB 1.758 43.819 42.059 0.004 0.000 1.284 168 L HN 0.436 nan 8.230 nan 0.000 0.418 169 D N 1.457 121.860 120.400 0.006 0.000 2.317 169 D HA 0.155 4.795 4.640 -0.000 0.000 0.234 169 D C 0.431 176.733 176.300 0.004 0.000 1.112 169 D CA -0.372 53.631 54.000 0.005 0.000 0.840 169 D CB 1.687 42.490 40.800 0.006 0.000 1.078 169 D HN 0.569 nan 8.370 nan 0.000 0.486 170 C N 3.187 122.489 119.300 0.003 0.000 2.500 170 C HA 0.354 4.814 4.460 -0.000 0.000 0.273 170 C C 1.389 176.381 174.990 0.003 0.000 1.428 170 C CA 0.431 59.451 59.018 0.003 0.000 1.766 170 C CB -1.436 26.305 27.740 0.002 0.000 1.817 170 C HN 0.877 nan 8.230 nan 0.000 0.543 171 G N 0.665 109.467 108.800 0.003 0.000 2.860 171 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.553 171 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.553 171 G C -1.107 173.794 174.900 0.003 0.000 1.439 171 G CA -0.072 45.030 45.100 0.003 0.000 0.879 171 G HN 0.477 nan 8.290 nan 0.000 0.545 172 I N -0.184 120.388 120.570 0.003 0.000 2.656 172 I HA 0.592 4.762 4.170 -0.000 0.000 0.292 172 I C -0.011 176.107 176.117 0.002 0.000 1.144 172 I CA -1.012 60.289 61.300 0.002 0.000 1.038 172 I CB 1.933 39.934 38.000 0.002 0.000 1.244 172 I HN 0.745 nan 8.210 nan 0.000 0.420 173 E N 3.818 124.019 120.200 0.002 0.000 2.392 173 E HA 0.405 4.755 4.350 -0.000 0.000 0.264 173 E C -0.193 176.408 176.600 0.002 0.000 1.024 173 E CA 0.072 56.473 56.400 0.002 0.000 0.903 173 E CB 0.640 30.340 29.700 0.001 0.000 0.963 173 E HN 0.702 nan 8.360 nan 0.000 0.432 174 T N 0.000 114.555 114.554 0.002 0.000 3.816 174 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 174 T CA 0.000 62.101 62.100 0.002 0.000 1.349 174 T CB 0.000 68.869 68.868 0.002 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658