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 3htn_1_A DATA FIRST_RESID 43 DATA SEQUENCE NXYSYKKIGN KYIVSINNHT EIVKALNAFC KEKGILSGSI NGIGAIGELT DATA SEQUENCE LRFFNPKTKA YDDKTFREQX EISNLTGNIS SXNEQVYLHL HITVGRSDYS DATA SEQUENCE ALAGHLLSAI QNGAGEFVVE DYSERISRTY NPDLGLNIYD FER 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 43 N HA 0.000 nan 4.740 nan 0.000 0.220 43 N C 0.000 175.425 175.510 -0.142 0.000 1.280 43 N CA 0.000 52.962 53.050 -0.146 0.000 0.885 43 N CB 0.000 38.423 38.487 -0.106 0.000 1.341 46 S N 0.770 116.691 115.700 0.369 0.000 2.648 46 S HA 0.861 5.324 4.470 -0.011 0.000 0.305 46 S C -1.596 173.238 174.600 0.390 0.000 1.094 46 S CA -0.672 57.697 58.200 0.282 0.000 0.983 46 S CB 1.799 65.061 63.200 0.104 0.000 1.101 46 S HN 0.962 nan 8.310 nan 0.000 0.514 47 Y N -0.888 119.536 120.300 0.207 0.000 2.656 47 Y HA 0.749 5.291 4.550 -0.012 0.000 0.334 47 Y C -1.281 174.725 175.900 0.178 0.000 1.179 47 Y CA -1.198 57.001 58.100 0.165 0.000 1.050 47 Y CB 1.201 39.790 38.460 0.216 0.000 1.308 47 Y HN 0.572 nan 8.280 nan 0.000 0.456 48 K N 2.490 123.077 120.400 0.312 0.000 2.507 48 K HA 0.360 4.673 4.320 -0.011 0.000 0.252 48 K C -1.531 175.277 176.600 0.347 0.000 0.943 48 K CA -0.878 55.540 56.287 0.218 0.000 0.808 48 K CB 1.792 34.349 32.500 0.095 0.000 1.142 48 K HN 0.830 nan 8.250 nan 0.000 0.426 49 K N 5.177 125.781 120.400 0.339 0.000 2.322 49 K HA 0.257 4.570 4.320 -0.011 0.000 0.283 49 K C -0.853 175.744 176.600 -0.005 0.000 1.042 49 K CA -0.190 56.166 56.287 0.114 0.000 0.958 49 K CB 0.501 33.077 32.500 0.126 0.000 0.984 49 K HN 0.555 nan 8.250 nan 0.000 0.473 50 I N 5.181 125.690 120.570 -0.102 0.000 2.560 50 I HA 0.204 4.367 4.170 -0.011 0.000 0.278 50 I C 0.612 176.670 176.117 -0.099 0.000 1.089 50 I CA -0.549 60.714 61.300 -0.063 0.000 1.086 50 I CB 1.246 39.231 38.000 -0.024 0.000 1.202 50 I HN 1.090 nan 8.210 nan 0.000 0.471 51 G N 5.793 114.539 108.800 -0.089 0.000 2.596 51 G HA2 -0.391 3.562 3.960 -0.011 0.000 0.304 51 G HA3 -0.391 3.562 3.960 -0.011 0.000 0.304 51 G C 0.683 175.505 174.900 -0.131 0.000 1.189 51 G CA 0.827 45.879 45.100 -0.079 0.000 0.986 51 G HN 0.823 nan 8.290 nan 0.000 0.548 52 N N 1.628 120.276 118.700 -0.088 0.000 2.383 52 N HA 0.130 4.863 4.740 -0.011 0.000 0.192 52 N C 0.538 175.986 175.510 -0.105 0.000 1.141 52 N CA 1.056 54.063 53.050 -0.073 0.000 0.851 52 N CB 0.215 38.708 38.487 0.010 0.000 0.976 52 N HN 0.768 nan 8.380 nan 0.000 0.465 53 K N -0.455 119.843 120.400 -0.170 0.000 2.350 53 K HA 0.408 4.721 4.320 -0.011 0.000 0.241 53 K C -1.357 175.080 176.600 -0.272 0.000 0.994 53 K CA -0.672 55.546 56.287 -0.115 0.000 0.839 53 K CB 1.559 34.048 32.500 -0.019 0.000 1.244 53 K HN -0.079 nan 8.250 nan 0.000 0.443 54 Y N 0.766 121.114 120.300 0.081 0.000 2.442 54 Y HA 0.347 4.892 4.550 -0.009 0.000 0.344 54 Y C -0.367 175.542 175.900 0.016 0.000 0.976 54 Y CA -1.218 56.945 58.100 0.105 0.000 1.040 54 Y CB 1.310 39.881 38.460 0.186 0.000 1.228 54 Y HN 0.216 nan 8.280 nan 0.000 0.451 55 I N 4.603 125.285 120.570 0.188 0.000 2.312 55 I HA 0.268 4.431 4.170 -0.011 0.000 0.291 55 I C -0.372 175.786 176.117 0.069 0.000 1.031 55 I CA -0.875 60.477 61.300 0.088 0.000 1.293 55 I CB 0.643 38.682 38.000 0.065 0.000 1.403 55 I HN 0.273 nan 8.210 nan 0.000 0.484 56 V N 5.320 125.214 119.914 -0.034 0.000 2.384 56 V HA 0.346 4.459 4.120 -0.011 0.000 0.287 56 V C 0.359 176.477 176.094 0.041 0.000 1.020 56 V CA -0.552 61.682 62.300 -0.110 0.000 0.850 56 V CB 1.738 33.266 31.823 -0.491 0.000 0.987 56 V HN 0.803 nan 8.190 nan 0.000 0.436 57 S N 6.161 121.914 115.700 0.089 0.000 2.461 57 S HA 0.587 5.050 4.470 -0.011 0.000 0.322 57 S C -0.302 174.395 174.600 0.162 0.000 1.063 57 S CA -0.556 57.704 58.200 0.099 0.000 1.120 57 S CB -0.019 63.219 63.200 0.063 0.000 0.968 57 S HN 0.539 nan 8.310 nan 0.000 0.467 58 I N 4.394 125.080 120.570 0.193 0.000 2.575 58 I HA 0.170 4.333 4.170 -0.011 0.000 0.285 58 I C 0.512 176.706 176.117 0.128 0.000 1.085 58 I CA -0.760 60.661 61.300 0.202 0.000 1.403 58 I CB 0.532 38.660 38.000 0.213 0.000 1.409 58 I HN 0.545 nan 8.210 nan 0.000 0.557 59 N N 4.124 122.891 118.700 0.111 0.000 2.479 59 N HA 0.013 4.746 4.740 -0.011 0.000 0.257 59 N C -0.084 175.434 175.510 0.014 0.000 1.232 59 N CA -0.064 53.017 53.050 0.052 0.000 0.920 59 N CB 0.084 38.598 38.487 0.045 0.000 1.105 59 N HN 0.479 nan 8.380 nan 0.000 0.444 60 N N 1.094 119.759 118.700 -0.059 0.000 2.381 60 N HA -0.049 4.684 4.740 -0.011 0.000 0.241 60 N C -0.121 175.289 175.510 -0.167 0.000 1.279 60 N CA 0.423 53.338 53.050 -0.225 0.000 0.896 60 N CB 0.058 38.291 38.487 -0.423 0.000 1.118 60 N HN 0.452 nan 8.380 nan 0.000 0.438 61 H N -1.594 117.499 119.070 0.039 0.000 2.899 61 H HA -0.150 4.399 4.556 -0.011 0.000 0.282 61 H C -0.555 174.794 175.328 0.034 0.000 1.198 61 H CA 1.142 57.210 56.048 0.033 0.000 1.140 61 H CB -2.318 27.458 29.762 0.024 0.000 1.317 61 H HN 0.360 nan 8.280 nan 0.000 0.375 62 T N 0.963 115.580 114.554 0.105 0.000 2.856 62 T HA 0.232 4.575 4.350 -0.011 0.000 0.283 62 T C 0.441 175.182 174.700 0.069 0.000 1.008 62 T CA -0.840 61.311 62.100 0.085 0.000 0.997 62 T CB 2.872 71.787 68.868 0.079 0.000 0.992 62 T HN 0.142 nan 8.240 nan 0.000 0.454 63 E N 3.046 123.280 120.200 0.056 0.000 2.217 63 E HA 0.062 4.405 4.350 -0.011 0.000 0.279 63 E C 1.240 177.849 176.600 0.016 0.000 1.068 63 E CA -0.265 56.157 56.400 0.037 0.000 0.882 63 E CB 0.426 30.145 29.700 0.031 0.000 1.039 63 E HN 0.712 nan 8.360 nan 0.000 0.418 64 I N 2.162 122.727 120.570 -0.008 0.000 2.394 64 I HA -0.185 3.978 4.170 -0.011 0.000 0.251 64 I C 1.526 177.562 176.117 -0.135 0.000 1.136 64 I CA 0.512 61.765 61.300 -0.079 0.000 1.425 64 I CB -0.178 37.741 38.000 -0.135 0.000 1.079 64 I HN 0.178 nan 8.210 nan 0.000 0.425 65 V N 1.728 121.582 119.914 -0.100 0.000 2.307 65 V HA -0.251 3.862 4.120 -0.011 0.000 0.245 65 V C 2.782 178.830 176.094 -0.076 0.000 1.045 65 V CA 2.292 64.526 62.300 -0.111 0.000 1.024 65 V CB -0.924 30.847 31.823 -0.087 0.000 0.651 65 V HN 0.470 nan 8.190 nan 0.000 0.449 66 K N 0.425 120.804 120.400 -0.035 0.000 2.032 66 K HA -0.222 4.091 4.320 -0.011 0.000 0.209 66 K C 2.194 178.808 176.600 0.024 0.000 1.048 66 K CA 1.763 58.047 56.287 -0.005 0.000 0.927 66 K CB -0.348 32.160 32.500 0.014 0.000 0.712 66 K HN 0.423 nan 8.250 nan 0.000 0.441 67 A N 1.245 124.088 122.820 0.037 0.000 1.877 67 A HA -0.120 4.193 4.320 -0.011 0.000 0.216 67 A C 2.144 179.750 177.584 0.037 0.000 1.186 67 A CA 1.328 53.439 52.037 0.124 0.000 0.620 67 A CB -0.605 18.485 19.000 0.150 0.000 0.822 67 A HN 0.327 nan 8.150 nan 0.000 0.443 68 L N -0.713 120.452 121.223 -0.096 0.000 2.083 68 L HA -0.197 4.136 4.340 -0.011 0.000 0.209 68 L C 2.454 179.282 176.870 -0.071 0.000 1.083 68 L CA 1.695 56.441 54.840 -0.156 0.000 0.752 68 L CB -0.556 41.350 42.059 -0.254 0.000 0.899 68 L HN 0.572 nan 8.230 nan 0.000 0.433 69 N N -0.164 118.502 118.700 -0.058 0.000 2.188 69 N HA -0.158 4.575 4.740 -0.011 0.000 0.184 69 N C 1.848 177.346 175.510 -0.020 0.000 1.018 69 N CA 1.164 54.186 53.050 -0.045 0.000 0.858 69 N CB 0.012 38.469 38.487 -0.050 0.000 0.989 69 N HN 0.291 nan 8.380 nan 0.000 0.426 70 A N -0.231 122.609 122.820 0.035 0.000 1.930 70 A HA -0.100 4.213 4.320 -0.011 0.000 0.217 70 A C 2.018 179.635 177.584 0.055 0.000 1.175 70 A CA 0.940 53.030 52.037 0.088 0.000 0.627 70 A CB -1.026 18.096 19.000 0.205 0.000 0.815 70 A HN 0.503 nan 8.150 nan 0.000 0.443 71 F N 0.588 120.414 119.950 -0.207 0.000 2.075 71 F HA -0.247 4.273 4.527 -0.013 0.000 0.297 71 F C 2.473 178.047 175.800 -0.378 0.000 1.113 71 F CA 1.811 59.497 58.000 -0.523 0.000 1.218 71 F CB -0.696 37.766 39.000 -0.897 0.000 0.984 71 F HN 0.302 nan 8.300 nan 0.000 0.472 72 C N 0.751 119.894 119.300 -0.260 0.000 2.425 72 C HA -0.161 4.292 4.460 -0.011 0.000 0.277 72 C C 2.756 177.583 174.990 -0.271 0.000 1.280 72 C CA 1.395 60.251 59.018 -0.271 0.000 1.744 72 C CB -1.222 26.460 27.740 -0.096 0.000 1.989 72 C HN 0.537 nan 8.230 nan 0.000 0.491 73 K N 1.201 121.490 120.400 -0.185 0.000 2.026 73 K HA -0.215 4.099 4.320 -0.011 0.000 0.208 73 K C 2.152 178.643 176.600 -0.182 0.000 1.048 73 K CA 1.726 57.932 56.287 -0.135 0.000 0.929 73 K CB -0.338 32.119 32.500 -0.071 0.000 0.713 73 K HN 0.569 nan 8.250 nan 0.000 0.439 74 E N 0.273 120.334 120.200 -0.233 0.000 2.085 74 E HA -0.200 4.143 4.350 -0.011 0.000 0.194 74 E C 1.093 177.492 176.600 -0.334 0.000 0.994 74 E CA 1.217 57.473 56.400 -0.240 0.000 0.801 74 E CB 0.221 29.791 29.700 -0.216 0.000 0.743 74 E HN 0.112 nan 8.360 nan 0.000 0.453 75 K N -0.610 119.458 120.400 -0.553 0.000 2.404 75 K HA 0.080 4.393 4.320 -0.011 0.000 0.194 75 K C 0.823 177.258 176.600 -0.274 0.000 1.023 75 K CA 0.704 56.679 56.287 -0.521 0.000 1.094 75 K CB 0.581 32.500 32.500 -0.969 0.000 0.841 75 K HN 0.312 nan 8.250 nan 0.000 0.523 76 G N 2.413 111.086 108.800 -0.211 0.000 2.273 76 G HA2 -0.265 3.688 3.960 -0.011 0.000 0.280 76 G HA3 -0.265 3.688 3.960 -0.011 0.000 0.280 76 G C 0.077 174.928 174.900 -0.082 0.000 1.047 76 G CA -0.018 45.015 45.100 -0.112 0.000 0.869 76 G HN 0.331 nan 8.290 nan 0.000 0.502 77 I N 0.305 120.808 120.570 -0.113 0.000 2.452 77 I HA 0.158 4.321 4.170 -0.011 0.000 0.287 77 I C 1.834 177.937 176.117 -0.023 0.000 1.079 77 I CA -0.492 60.773 61.300 -0.058 0.000 1.387 77 I CB 0.844 38.799 38.000 -0.075 0.000 1.404 77 I HN 0.064 nan 8.210 nan 0.000 0.522 78 L N 4.993 126.223 121.223 0.011 0.000 2.202 78 L HA 0.063 4.396 4.340 -0.011 0.000 0.205 78 L C 0.843 177.753 176.870 0.065 0.000 1.083 78 L CA 0.522 55.385 54.840 0.039 0.000 0.790 78 L CB -0.287 41.802 42.059 0.050 0.000 0.942 78 L HN 0.773 nan 8.230 nan 0.000 0.452 79 S N -1.615 114.118 115.700 0.056 0.000 2.588 79 S HA 0.828 5.291 4.470 -0.011 0.000 0.269 79 S C -0.561 173.914 174.600 -0.208 0.000 1.157 79 S CA -0.121 58.115 58.200 0.059 0.000 0.824 79 S CB 2.316 65.652 63.200 0.227 0.000 1.126 79 S HN 0.245 nan 8.310 nan 0.000 0.464 80 G N 0.472 108.952 108.800 -0.533 0.000 2.344 80 G HA2 0.556 4.510 3.960 -0.011 0.000 0.282 80 G HA3 0.556 4.510 3.960 -0.011 0.000 0.282 80 G C -0.982 173.529 174.900 -0.649 0.000 1.281 80 G CA -0.004 44.364 45.100 -1.220 0.000 0.877 80 G HN 2.030 nan 8.290 nan 0.000 0.494 81 S N -1.284 114.170 115.700 -0.411 0.000 2.599 81 S HA 0.869 5.332 4.470 -0.011 0.000 0.287 81 S C -0.943 173.625 174.600 -0.054 0.000 1.105 81 S CA -0.799 57.337 58.200 -0.107 0.000 0.899 81 S CB 2.078 65.292 63.200 0.024 0.000 1.100 81 S HN 0.955 nan 8.310 nan 0.000 0.482 82 I N 1.688 122.247 120.570 -0.018 0.000 2.619 82 I HA 0.515 4.678 4.170 -0.011 0.000 0.292 82 I C -1.074 175.069 176.117 0.042 0.000 1.100 82 I CA -0.679 60.620 61.300 -0.001 0.000 1.043 82 I CB 2.176 40.142 38.000 -0.057 0.000 1.239 82 I HN 0.648 nan 8.210 nan 0.000 0.420 83 N N 3.743 122.505 118.700 0.102 0.000 2.324 83 N HA 0.759 5.492 4.740 -0.011 0.000 0.285 83 N C -0.716 174.908 175.510 0.191 0.000 1.076 83 N CA -0.467 52.656 53.050 0.120 0.000 0.864 83 N CB 3.058 41.585 38.487 0.067 0.000 1.632 83 N HN 0.912 nan 8.380 nan 0.000 0.478 84 G N 0.193 109.106 108.800 0.187 0.000 2.341 84 G HA2 0.543 4.496 3.960 -0.011 0.000 0.299 84 G HA3 0.543 4.496 3.960 -0.011 0.000 0.299 84 G C -1.689 173.130 174.900 -0.135 0.000 1.274 84 G CA -0.658 44.411 45.100 -0.050 0.000 0.853 84 G HN 0.582 nan 8.290 nan 0.000 0.493 85 I N -3.088 117.222 120.570 -0.434 0.000 3.191 85 I HA 1.014 5.177 4.170 -0.011 0.000 0.313 85 I C 0.190 176.090 176.117 -0.361 0.000 1.193 85 I CA -0.647 60.499 61.300 -0.257 0.000 0.968 85 I CB 2.049 39.955 38.000 -0.156 0.000 1.262 85 I HN 1.841 nan 8.210 nan 0.000 0.456 86 G N 1.109 109.816 108.800 -0.155 0.000 2.333 86 G HA2 0.655 4.608 3.960 -0.011 0.000 0.288 86 G HA3 0.655 4.608 3.960 -0.011 0.000 0.288 86 G C -2.186 172.698 174.900 -0.027 0.000 1.286 86 G CA -0.173 44.864 45.100 -0.105 0.000 0.865 86 G HN 1.339 nan 8.290 nan 0.000 0.506 87 A N -0.556 122.261 122.820 -0.006 0.000 2.475 87 A HA 0.944 5.257 4.320 -0.011 0.000 0.301 87 A C -0.441 177.156 177.584 0.022 0.000 1.059 87 A CA -0.213 51.826 52.037 0.004 0.000 0.710 87 A CB 1.203 20.198 19.000 -0.009 0.000 1.288 87 A HN 2.059 nan 8.150 nan 0.000 0.408 88 I N -1.655 118.931 120.570 0.026 0.000 2.969 88 I HA 0.857 5.020 4.170 -0.011 0.000 0.307 88 I C 0.372 176.515 176.117 0.043 0.000 1.149 88 I CA -0.827 60.498 61.300 0.042 0.000 1.008 88 I CB 2.411 40.443 38.000 0.053 0.000 1.232 88 I HN 0.613 nan 8.210 nan 0.000 0.435 89 G N 1.780 110.616 108.800 0.060 0.000 3.062 89 G HA2 0.267 4.220 3.960 -0.011 0.000 0.228 89 G HA3 0.267 4.220 3.960 -0.011 0.000 0.228 89 G C -0.018 174.927 174.900 0.074 0.000 1.094 89 G CA 0.123 45.262 45.100 0.065 0.000 0.782 89 G HN 0.755 nan 8.290 nan 0.000 0.541 90 E N -0.414 119.835 120.200 0.081 0.000 2.372 90 E HA 0.568 4.911 4.350 -0.011 0.000 0.279 90 E C -2.297 174.369 176.600 0.109 0.000 0.946 90 E CA -0.776 55.682 56.400 0.097 0.000 0.769 90 E CB 2.431 32.179 29.700 0.080 0.000 1.230 90 E HN 0.014 nan 8.360 nan 0.000 0.442 91 L N 2.131 123.450 121.223 0.159 0.000 2.482 91 L HA 0.565 4.899 4.340 -0.011 0.000 0.263 91 L C -1.609 175.397 176.870 0.227 0.000 0.957 91 L CA -0.014 54.930 54.840 0.174 0.000 0.836 91 L CB 2.450 44.613 42.059 0.174 0.000 1.324 91 L HN 0.520 nan 8.230 nan 0.000 0.406 92 T N 5.635 120.289 114.554 0.167 0.000 2.809 92 T HA 0.678 5.021 4.350 -0.011 0.000 0.284 92 T C -0.558 174.249 174.700 0.177 0.000 0.992 92 T CA -0.333 61.864 62.100 0.163 0.000 0.957 92 T CB 0.947 69.879 68.868 0.106 0.000 0.942 92 T HN 0.454 nan 8.240 nan 0.000 0.439 93 L N 2.499 123.859 121.223 0.229 0.000 2.330 93 L HA 0.697 5.030 4.340 -0.011 0.000 0.271 93 L C 0.204 177.216 176.870 0.236 0.000 1.013 93 L CA -1.169 53.809 54.840 0.230 0.000 0.816 93 L CB 1.999 44.216 42.059 0.263 0.000 1.287 93 L HN 0.406 nan 8.230 nan 0.000 0.435 94 R N 1.285 121.940 120.500 0.259 0.000 2.494 94 R HA 0.492 4.825 4.340 -0.011 0.000 0.305 94 R C -1.800 174.656 176.300 0.260 0.000 0.959 94 R CA -0.470 55.773 56.100 0.238 0.000 0.864 94 R CB 1.425 31.810 30.300 0.142 0.000 1.159 94 R HN 0.472 nan 8.270 nan 0.000 0.446 95 F N 5.412 125.454 119.950 0.152 0.000 2.427 95 F HA 0.399 4.919 4.527 -0.011 0.000 0.348 95 F C -1.473 174.455 175.800 0.213 0.000 1.125 95 F CA -0.940 57.147 58.000 0.145 0.000 0.989 95 F CB 1.004 40.066 39.000 0.103 0.000 1.165 95 F HN 0.498 nan 8.300 nan 0.000 0.442 96 F N 7.165 126.883 119.950 -0.387 0.000 2.410 96 F HA 0.394 4.914 4.527 -0.011 0.000 0.349 96 F C -0.413 175.230 175.800 -0.263 0.000 1.117 96 F CA -0.688 57.190 58.000 -0.203 0.000 1.104 96 F CB 0.616 39.482 39.000 -0.224 0.000 1.122 96 F HN 0.423 nan 8.300 nan 0.000 0.483 97 N N 8.378 126.670 118.700 -0.679 0.000 2.462 97 N HA 0.280 5.013 4.740 -0.011 0.000 0.242 97 N C -2.066 172.902 175.510 -0.904 0.000 1.010 97 N CA -2.428 50.309 53.050 -0.520 0.000 0.939 97 N CB 1.523 39.893 38.487 -0.195 0.000 1.127 97 N HN 0.330 nan 8.380 nan 0.000 0.509 98 P HA -0.113 nan 4.420 nan 0.000 0.223 98 P C 1.099 178.261 177.300 -0.229 0.000 1.151 98 P CA 0.725 63.565 63.100 -0.433 0.000 0.787 98 P CB 0.513 32.148 31.700 -0.109 0.000 0.788 99 K N 0.380 120.673 120.400 -0.179 0.000 2.031 99 K HA -0.042 4.272 4.320 -0.011 0.000 0.205 99 K C 2.149 178.695 176.600 -0.090 0.000 1.049 99 K CA 2.083 58.313 56.287 -0.094 0.000 0.939 99 K CB -1.638 30.827 32.500 -0.060 0.000 0.717 99 K HN 0.427 nan 8.250 nan 0.000 0.438 100 T N -2.631 111.852 114.554 -0.119 0.000 3.040 100 T HA 0.241 4.584 4.350 -0.011 0.000 0.250 100 T C 0.590 175.248 174.700 -0.071 0.000 1.058 100 T CA 0.253 62.307 62.100 -0.076 0.000 0.988 100 T CB 0.080 68.912 68.868 -0.061 0.000 0.993 100 T HN 0.338 nan 8.240 nan 0.000 0.519 101 K N 0.053 120.355 120.400 -0.163 0.000 3.529 101 K HA -0.130 4.183 4.320 -0.011 0.000 0.313 101 K C 0.587 177.218 176.600 0.052 0.000 1.316 101 K CA 0.918 57.162 56.287 -0.071 0.000 0.988 101 K CB -2.658 29.917 32.500 0.126 0.000 1.252 101 K HN 0.801 nan 8.250 nan 0.000 0.438 102 A N 0.789 123.588 122.820 -0.035 0.000 2.425 102 A HA 0.422 4.735 4.320 -0.011 0.000 0.242 102 A C 0.140 177.795 177.584 0.117 0.000 1.077 102 A CA 0.371 52.414 52.037 0.009 0.000 0.781 102 A CB -0.095 18.878 19.000 -0.045 0.000 1.020 102 A HN 0.391 nan 8.150 nan 0.000 0.494 103 Y N -0.375 119.975 120.300 0.083 0.000 2.562 103 Y HA 0.692 5.236 4.550 -0.011 0.000 0.345 103 Y C -0.968 175.001 175.900 0.115 0.000 1.045 103 Y CA -1.539 56.647 58.100 0.143 0.000 1.028 103 Y CB 1.564 40.164 38.460 0.234 0.000 1.297 103 Y HN 0.693 nan 8.280 nan 0.000 0.463 104 D N 1.021 121.567 120.400 0.244 0.000 2.738 104 D HA 0.298 4.931 4.640 -0.011 0.000 0.237 104 D C -1.601 174.829 176.300 0.217 0.000 1.123 104 D CA -0.584 53.496 54.000 0.133 0.000 0.856 104 D CB 2.732 43.576 40.800 0.073 0.000 1.552 104 D HN 0.577 nan 8.370 nan 0.000 0.480 105 D N 1.332 121.823 120.400 0.152 0.000 2.414 105 D HA 0.261 4.895 4.640 -0.011 0.000 0.232 105 D C -0.538 175.796 176.300 0.055 0.000 1.070 105 D CA -0.293 53.794 54.000 0.146 0.000 0.839 105 D CB 2.050 42.944 40.800 0.157 0.000 1.079 105 D HN 0.286 nan 8.370 nan 0.000 0.521 106 K N 1.183 121.609 120.400 0.044 0.000 2.235 106 K HA 0.459 4.772 4.320 -0.011 0.000 0.266 106 K C -0.867 175.634 176.600 -0.165 0.000 0.980 106 K CA -0.418 55.796 56.287 -0.122 0.000 0.849 106 K CB 0.999 33.384 32.500 -0.191 0.000 1.098 106 K HN 0.153 nan 8.250 nan 0.000 0.445 107 T N 4.631 119.033 114.554 -0.254 0.000 2.758 107 T HA 0.394 4.737 4.350 -0.011 0.000 0.285 107 T C -0.866 173.650 174.700 -0.306 0.000 0.981 107 T CA -0.375 61.641 62.100 -0.140 0.000 0.965 107 T CB 0.084 68.923 68.868 -0.048 0.000 0.927 107 T HN 0.276 nan 8.240 nan 0.000 0.448 108 F N 2.388 122.351 119.950 0.023 0.000 2.421 108 F HA 0.509 5.029 4.527 -0.011 0.000 0.337 108 F C 1.207 177.016 175.800 0.015 0.000 1.105 108 F CA -1.018 56.992 58.000 0.015 0.000 1.049 108 F CB 1.193 40.201 39.000 0.014 0.000 1.139 108 F HN 0.202 nan 8.300 nan 0.000 0.479 109 R N 3.500 124.095 120.500 0.158 0.000 2.402 109 R HA 0.333 4.666 4.340 -0.011 0.000 0.290 109 R C -0.983 175.370 176.300 0.087 0.000 1.321 109 R CA -0.459 55.699 56.100 0.097 0.000 1.283 109 R CB 0.999 31.328 30.300 0.049 0.000 1.111 109 R HN 0.886 nan 8.270 nan 0.000 0.578 110 E N 0.591 120.844 120.200 0.090 0.000 2.422 110 E HA 0.120 4.463 4.350 -0.011 0.000 0.280 110 E C -1.364 175.260 176.600 0.041 0.000 1.091 110 E CA -1.052 55.383 56.400 0.059 0.000 0.849 110 E CB 0.881 30.619 29.700 0.063 0.000 1.353 110 E HN 0.004 nan 8.360 nan 0.000 0.449 114 I N 2.592 123.165 120.570 0.004 0.000 2.347 114 I HA -0.015 4.148 4.170 -0.011 0.000 0.294 114 I C 1.711 177.832 176.117 0.006 0.000 1.090 114 I CA 0.227 61.538 61.300 0.018 0.000 1.314 114 I CB 0.360 38.394 38.000 0.058 0.000 1.423 114 I HN 0.475 nan 8.210 nan 0.000 0.503 115 S N 4.273 119.978 115.700 0.008 0.000 2.436 115 S HA -0.015 4.448 4.470 -0.011 0.000 0.228 115 S C 0.724 175.330 174.600 0.010 0.000 1.014 115 S CA 0.119 58.323 58.200 0.007 0.000 0.950 115 S CB 0.029 63.237 63.200 0.012 0.000 0.784 115 S HN 0.782 nan 8.310 nan 0.000 0.504 116 N N -0.254 118.461 118.700 0.025 0.000 2.521 116 N HA 0.254 4.987 4.740 -0.011 0.000 0.269 116 N C -2.190 173.358 175.510 0.064 0.000 1.079 116 N CA -0.430 52.642 53.050 0.038 0.000 0.980 116 N CB 1.845 40.351 38.487 0.032 0.000 1.667 116 N HN 0.342 nan 8.380 nan 0.000 0.498 117 L N 2.427 123.711 121.223 0.101 0.000 2.341 117 L HA 0.716 5.049 4.340 -0.011 0.000 0.278 117 L C -0.879 176.043 176.870 0.086 0.000 1.005 117 L CA -0.122 54.788 54.840 0.115 0.000 0.818 117 L CB 1.970 44.160 42.059 0.217 0.000 1.259 117 L HN 0.629 nan 8.230 nan 0.000 0.418 118 T N 2.920 117.497 114.554 0.038 0.000 2.982 118 T HA 0.815 5.158 4.350 -0.011 0.000 0.321 118 T C -0.703 173.961 174.700 -0.060 0.000 1.229 118 T CA 0.132 62.237 62.100 0.008 0.000 1.044 118 T CB 1.502 70.378 68.868 0.013 0.000 1.184 118 T HN 1.049 nan 8.240 nan 0.000 0.477 119 G N 2.800 111.561 108.800 -0.065 0.000 2.428 119 G HA2 0.563 4.516 3.960 -0.011 0.000 0.304 119 G HA3 0.563 4.516 3.960 -0.011 0.000 0.304 119 G C -1.957 172.917 174.900 -0.045 0.000 1.303 119 G CA -0.598 44.433 45.100 -0.116 0.000 0.825 119 G HN 1.057 nan 8.290 nan 0.000 0.484 120 N N -1.701 116.987 118.700 -0.020 0.000 2.455 120 N HA 0.761 5.494 4.740 -0.011 0.000 0.278 120 N C -1.241 174.322 175.510 0.089 0.000 1.291 120 N CA -0.880 52.213 53.050 0.072 0.000 0.780 120 N CB 1.960 40.567 38.487 0.200 0.000 1.520 120 N HN 0.579 nan 8.380 nan 0.000 0.486 121 I N 0.119 120.745 120.570 0.094 0.000 2.509 121 I HA 0.660 4.823 4.170 -0.011 0.000 0.293 121 I C -0.285 175.942 176.117 0.184 0.000 1.020 121 I CA -0.462 60.891 61.300 0.089 0.000 1.088 121 I CB 1.877 39.869 38.000 -0.012 0.000 1.267 121 I HN 0.914 nan 8.210 nan 0.000 0.430 122 S N 2.782 118.616 115.700 0.223 0.000 2.843 122 S HA 0.758 5.222 4.470 -0.011 0.000 0.301 122 S C -0.650 174.062 174.600 0.186 0.000 1.206 122 S CA -0.627 57.716 58.200 0.238 0.000 0.875 122 S CB 1.573 64.978 63.200 0.341 0.000 1.248 122 S HN 0.661 nan 8.310 nan 0.000 0.555 126 E N -2.056 118.151 120.200 0.011 0.000 2.971 126 E HA -0.124 4.219 4.350 -0.011 0.000 0.278 126 E C 0.097 176.707 176.600 0.017 0.000 1.009 126 E CA 1.946 58.352 56.400 0.011 0.000 0.862 126 E CB -2.832 26.870 29.700 0.005 0.000 1.436 126 E HN 1.810 nan 8.360 nan 0.000 0.434 127 Q N -2.021 117.798 119.800 0.032 0.000 2.456 127 Q HA 0.706 5.039 4.340 -0.011 0.000 0.283 127 Q C 0.273 176.309 176.000 0.060 0.000 1.084 127 Q CA -0.278 55.546 55.803 0.035 0.000 0.801 127 Q CB 2.188 30.948 28.738 0.037 0.000 1.434 127 Q HN 0.934 nan 8.270 nan 0.000 0.419 128 V N 1.766 121.703 119.914 0.040 0.000 2.694 128 V HA 0.090 4.204 4.120 -0.011 0.000 0.306 128 V C -0.564 175.590 176.094 0.100 0.000 1.054 128 V CA 0.538 62.868 62.300 0.050 0.000 1.161 128 V CB -0.081 31.740 31.823 -0.003 0.000 0.916 128 V HN 0.798 nan 8.190 nan 0.000 0.490 129 Y N 5.491 125.792 120.300 0.002 0.000 2.326 129 Y HA 0.593 5.135 4.550 -0.012 0.000 0.331 129 Y C -0.461 175.448 175.900 0.015 0.000 0.962 129 Y CA -0.747 57.355 58.100 0.004 0.000 1.167 129 Y CB 1.237 39.701 38.460 0.006 0.000 1.148 129 Y HN 0.487 nan 8.280 nan 0.000 0.463 130 L N 6.213 127.233 121.223 -0.338 0.000 2.309 130 L HA 0.417 4.750 4.340 -0.011 0.000 0.282 130 L C -0.655 176.063 176.870 -0.253 0.000 1.036 130 L CA -0.709 54.012 54.840 -0.198 0.000 0.806 130 L CB 1.502 43.455 42.059 -0.176 0.000 1.220 130 L HN 0.661 nan 8.230 nan 0.000 0.429 131 H N 5.012 123.986 119.070 -0.159 0.000 2.762 131 H HA 0.539 5.088 4.556 -0.012 0.000 0.310 131 H C -1.490 173.753 175.328 -0.142 0.000 1.004 131 H CA -0.697 55.278 56.048 -0.123 0.000 1.267 131 H CB 1.040 30.801 29.762 -0.000 0.000 1.437 131 H HN 0.455 nan 8.280 nan 0.000 0.498 132 L N 5.686 126.825 121.223 -0.140 0.000 2.385 132 L HA 0.415 4.748 4.340 -0.011 0.000 0.273 132 L C -0.354 176.478 176.870 -0.062 0.000 0.990 132 L CA -0.710 54.033 54.840 -0.162 0.000 0.821 132 L CB 2.381 44.352 42.059 -0.146 0.000 1.279 132 L HN 0.662 nan 8.230 nan 0.000 0.412 133 H N 2.957 121.885 119.070 -0.237 0.000 2.676 133 H HA 0.702 5.252 4.556 -0.010 0.000 0.352 133 H C -1.017 174.268 175.328 -0.072 0.000 1.193 133 H CA -0.893 55.068 56.048 -0.146 0.000 1.243 133 H CB 3.536 33.235 29.762 -0.106 0.000 1.751 133 H HN 0.409 nan 8.280 nan 0.000 0.567 134 I N 0.294 120.905 120.570 0.068 0.000 2.918 134 I HA 0.204 4.368 4.170 -0.011 0.000 0.301 134 I C -1.232 174.902 176.117 0.029 0.000 1.312 134 I CA -0.306 61.020 61.300 0.042 0.000 1.007 134 I CB 2.583 40.597 38.000 0.023 0.000 1.281 134 I HN 0.539 nan 8.210 nan 0.000 0.440 135 T N 5.381 119.949 114.554 0.025 0.000 2.841 135 T HA 0.599 4.942 4.350 -0.011 0.000 0.285 135 T C -0.866 173.831 174.700 -0.006 0.000 0.991 135 T CA -0.529 61.576 62.100 0.008 0.000 0.966 135 T CB 1.600 70.480 68.868 0.019 0.000 0.962 135 T HN 0.481 nan 8.240 nan 0.000 0.438 136 V N 0.293 120.184 119.914 -0.038 0.000 2.914 136 V HA 1.058 5.171 4.120 -0.011 0.000 0.314 136 V C 0.077 176.134 176.094 -0.060 0.000 1.084 136 V CA -0.931 61.338 62.300 -0.051 0.000 0.963 136 V CB 1.862 33.635 31.823 -0.084 0.000 1.025 136 V HN 0.971 nan 8.190 nan 0.000 0.432 137 G N 2.439 111.212 108.800 -0.045 0.000 2.379 137 G HA2 0.659 4.612 3.960 -0.011 0.000 0.327 137 G HA3 0.659 4.612 3.960 -0.011 0.000 0.327 137 G C -0.398 174.449 174.900 -0.089 0.000 1.145 137 G CA -0.978 44.096 45.100 -0.043 0.000 0.905 137 G HN 0.899 nan 8.290 nan 0.000 0.466 138 R N 0.587 121.018 120.500 -0.117 0.000 2.541 138 R HA 0.333 4.666 4.340 -0.011 0.000 0.254 138 R C 1.862 178.021 176.300 -0.234 0.000 1.130 138 R CA -0.020 55.994 56.100 -0.144 0.000 1.152 138 R CB 0.666 30.893 30.300 -0.121 0.000 1.222 138 R HN 0.616 nan 8.270 nan 0.000 0.579 139 S N -0.071 115.495 115.700 -0.223 0.000 2.474 139 S HA -0.132 4.331 4.470 -0.011 0.000 0.235 139 S C 0.973 175.275 174.600 -0.497 0.000 0.997 139 S CA 1.392 59.398 58.200 -0.323 0.000 0.949 139 S CB -0.275 62.818 63.200 -0.179 0.000 0.766 139 S HN 0.752 nan 8.310 nan 0.000 0.517 140 D N -0.812 119.387 120.400 -0.335 0.000 2.340 140 D HA 0.014 4.647 4.640 -0.011 0.000 0.217 140 D C 0.060 176.300 176.300 -0.099 0.000 1.081 140 D CA -0.434 53.438 54.000 -0.214 0.000 0.842 140 D CB -0.820 39.950 40.800 -0.050 0.000 0.934 140 D HN 0.449 nan 8.370 nan 0.000 0.511 141 Y N -0.561 119.730 120.300 -0.014 0.000 4.936 141 Y HA -0.308 4.235 4.550 -0.012 0.000 0.260 141 Y C 0.800 176.688 175.900 -0.020 0.000 0.928 141 Y CA 0.467 58.557 58.100 -0.016 0.000 1.869 141 Y CB -2.708 35.745 38.460 -0.012 0.000 1.344 141 Y HN 0.222 nan 8.280 nan 0.000 0.521 142 S N 0.687 116.416 115.700 0.048 0.000 2.572 142 S HA 0.726 5.189 4.470 -0.011 0.000 0.279 142 S C 0.388 174.981 174.600 -0.012 0.000 1.341 142 S CA -0.335 57.878 58.200 0.022 0.000 1.043 142 S CB 1.888 65.089 63.200 0.001 0.000 0.887 142 S HN 0.909 nan 8.310 nan 0.000 0.516 143 A N 2.815 125.628 122.820 -0.012 0.000 2.324 143 A HA 0.747 5.060 4.320 -0.011 0.000 0.330 143 A C -0.332 177.214 177.584 -0.064 0.000 1.165 143 A CA -0.994 51.023 52.037 -0.033 0.000 0.813 143 A CB 0.418 19.414 19.000 -0.006 0.000 1.197 143 A HN 0.878 nan 8.150 nan 0.000 0.484 144 L N 1.007 122.163 121.223 -0.111 0.000 2.333 144 L HA 0.874 5.208 4.340 -0.011 0.000 0.269 144 L C 0.220 177.041 176.870 -0.080 0.000 1.010 144 L CA -0.579 54.176 54.840 -0.141 0.000 0.818 144 L CB 2.114 43.969 42.059 -0.340 0.000 1.306 144 L HN 0.849 nan 8.230 nan 0.000 0.430 145 A N 0.886 123.685 122.820 -0.034 0.000 2.574 145 A HA 0.952 5.265 4.320 -0.011 0.000 0.297 145 A C -0.517 177.089 177.584 0.037 0.000 1.062 145 A CA 0.144 52.185 52.037 0.005 0.000 0.686 145 A CB 1.938 20.955 19.000 0.028 0.000 1.285 145 A HN 0.924 nan 8.150 nan 0.000 0.403 146 G N -0.444 108.360 108.800 0.007 0.000 2.333 146 G HA2 0.449 4.402 3.960 -0.011 0.000 0.288 146 G HA3 0.449 4.402 3.960 -0.011 0.000 0.288 146 G C -1.228 173.541 174.900 -0.218 0.000 1.286 146 G CA -0.341 44.741 45.100 -0.030 0.000 0.865 146 G HN 1.563 nan 8.290 nan 0.000 0.506 147 H N -0.193 118.661 119.070 -0.360 0.000 2.819 147 H HA 0.548 5.097 4.556 -0.011 0.000 0.303 147 H C 0.081 175.378 175.328 -0.052 0.000 1.058 147 H CA -0.393 55.437 56.048 -0.363 0.000 1.471 147 H CB 0.974 30.626 29.762 -0.183 0.000 1.480 147 H HN 0.526 nan 8.280 nan 0.000 0.517 148 L N 6.398 127.484 121.223 -0.228 0.000 2.319 148 L HA 0.133 4.466 4.340 -0.011 0.000 0.280 148 L C -0.304 176.528 176.870 -0.065 0.000 1.099 148 L CA 0.268 55.056 54.840 -0.087 0.000 0.828 148 L CB 0.425 42.430 42.059 -0.090 0.000 1.150 148 L HN 0.876 nan 8.230 nan 0.000 0.442 149 L N 2.641 123.901 121.223 0.061 0.000 2.286 149 L HA 0.321 4.654 4.340 -0.011 0.000 0.203 149 L C 0.630 177.513 176.870 0.023 0.000 1.068 149 L CA 0.401 55.280 54.840 0.064 0.000 0.811 149 L CB 0.101 42.227 42.059 0.111 0.000 0.989 149 L HN 0.730 nan 8.230 nan 0.000 0.467 150 S N -0.937 114.783 115.700 0.033 0.000 2.542 150 S HA 0.753 5.216 4.470 -0.011 0.000 0.276 150 S C -1.807 172.818 174.600 0.040 0.000 1.148 150 S CA -0.205 58.011 58.200 0.026 0.000 0.886 150 S CB 1.889 65.112 63.200 0.038 0.000 1.109 150 S HN 0.158 nan 8.310 nan 0.000 0.458 151 A N 3.781 126.619 122.820 0.030 0.000 2.488 151 A HA 0.716 5.030 4.320 -0.011 0.000 0.295 151 A C -1.400 176.213 177.584 0.048 0.000 1.045 151 A CA -0.575 51.490 52.037 0.048 0.000 0.703 151 A CB 0.963 19.990 19.000 0.045 0.000 1.271 151 A HN 0.776 nan 8.150 nan 0.000 0.400 152 I N 2.276 122.884 120.570 0.063 0.000 2.312 152 I HA 0.239 4.402 4.170 -0.011 0.000 0.290 152 I C 0.652 176.813 176.117 0.073 0.000 1.008 152 I CA -0.346 60.997 61.300 0.070 0.000 1.226 152 I CB 1.598 39.646 38.000 0.080 0.000 1.371 152 I HN 0.855 nan 8.210 nan 0.000 0.468 153 Q N 5.354 125.193 119.800 0.066 0.000 2.361 153 Q HA 0.012 4.345 4.340 -0.011 0.000 0.276 153 Q C -0.463 175.542 176.000 0.009 0.000 1.022 153 Q CA 0.472 56.301 55.803 0.042 0.000 0.898 153 Q CB 0.542 29.303 28.738 0.037 0.000 1.246 153 Q HN 0.560 nan 8.270 nan 0.000 0.410 154 N N 2.309 121.004 118.700 -0.008 0.000 2.710 154 N HA 0.415 5.148 4.740 -0.011 0.000 0.244 154 N C -0.927 174.557 175.510 -0.044 0.000 1.321 154 N CA 0.761 53.795 53.050 -0.027 0.000 0.758 154 N CB 0.945 39.468 38.487 0.060 0.000 1.284 154 N HN 0.830 nan 8.380 nan 0.000 0.530 155 G N 0.673 109.415 108.800 -0.097 0.000 2.217 155 G HA2 0.366 4.319 3.960 -0.011 0.000 0.126 155 G HA3 0.366 4.319 3.960 -0.011 0.000 0.126 155 G C -1.223 173.637 174.900 -0.067 0.000 1.293 155 G CA -0.153 44.908 45.100 -0.065 0.000 1.219 155 G HN 0.644 nan 8.290 nan 0.000 0.477 156 A N -0.629 122.162 122.820 -0.049 0.000 2.269 156 A HA 0.910 5.223 4.320 -0.011 0.000 0.319 156 A C 0.440 177.996 177.584 -0.048 0.000 1.110 156 A CA 0.450 52.456 52.037 -0.052 0.000 0.847 156 A CB 1.367 20.327 19.000 -0.067 0.000 1.161 156 A HN 2.420 nan 8.150 nan 0.000 0.497 157 G N 0.508 109.275 108.800 -0.054 0.000 2.564 157 G HA2 0.535 4.488 3.960 -0.011 0.000 0.282 157 G HA3 0.535 4.488 3.960 -0.011 0.000 0.282 157 G C -1.287 173.466 174.900 -0.244 0.000 1.469 157 G CA -0.365 44.706 45.100 -0.048 0.000 1.185 157 G HN 0.620 nan 8.290 nan 0.000 0.585 158 E N 1.877 121.620 120.200 -0.762 0.000 2.186 158 E HA 0.489 4.832 4.350 -0.011 0.000 0.255 158 E C -1.282 174.800 176.600 -0.863 0.000 0.881 158 E CA -0.474 55.597 56.400 -0.548 0.000 0.752 158 E CB 1.829 31.333 29.700 -0.328 0.000 1.176 158 E HN 0.355 nan 8.360 nan 0.000 0.421 159 F N 0.943 120.852 119.950 -0.069 0.000 2.551 159 F HA 0.422 4.941 4.527 -0.012 0.000 0.316 159 F C -0.159 175.589 175.800 -0.086 0.000 1.089 159 F CA -1.150 56.800 58.000 -0.084 0.000 0.915 159 F CB 1.518 40.446 39.000 -0.121 0.000 1.186 159 F HN 0.063 nan 8.300 nan 0.000 0.456 160 V N 3.544 123.521 119.914 0.106 0.000 2.370 160 V HA 0.493 4.607 4.120 -0.011 0.000 0.283 160 V C -0.608 175.525 176.094 0.065 0.000 1.023 160 V CA -0.769 61.568 62.300 0.062 0.000 0.857 160 V CB 1.515 33.363 31.823 0.042 0.000 0.985 160 V HN 0.523 nan 8.190 nan 0.000 0.443 161 V N 4.664 124.617 119.914 0.066 0.000 2.357 161 V HA 0.393 4.506 4.120 -0.011 0.000 0.284 161 V C 0.064 176.240 176.094 0.136 0.000 1.018 161 V CA -0.557 61.790 62.300 0.078 0.000 0.841 161 V CB 1.537 33.407 31.823 0.078 0.000 0.991 161 V HN 0.951 nan 8.190 nan 0.000 0.437 162 E N 3.275 123.502 120.200 0.044 0.000 2.197 162 E HA 0.307 4.650 4.350 -0.011 0.000 0.281 162 E C -1.139 175.423 176.600 -0.063 0.000 0.995 162 E CA -0.631 55.784 56.400 0.025 0.000 0.808 162 E CB 1.259 30.982 29.700 0.039 0.000 1.093 162 E HN 0.703 nan 8.360 nan 0.000 0.394 163 D N 3.820 124.242 120.400 0.037 0.000 2.329 163 D HA 0.069 4.702 4.640 -0.011 0.000 0.232 163 D C -0.237 176.130 176.300 0.111 0.000 1.088 163 D CA -0.326 53.696 54.000 0.038 0.000 0.835 163 D CB 0.481 41.377 40.800 0.159 0.000 1.078 163 D HN 0.435 nan 8.370 nan 0.000 0.495 164 Y N 1.834 122.168 120.300 0.056 0.000 2.561 164 Y HA 0.037 4.581 4.550 -0.009 0.000 0.291 164 Y C 1.593 177.506 175.900 0.021 0.000 1.141 164 Y CA -0.257 57.861 58.100 0.030 0.000 1.303 164 Y CB -0.540 37.933 38.460 0.022 0.000 1.015 164 Y HN 0.419 nan 8.280 nan 0.000 0.547 165 S N 0.500 116.300 115.700 0.167 0.000 3.587 165 S HA -0.178 4.285 4.470 -0.011 0.000 0.337 165 S C -0.236 174.417 174.600 0.089 0.000 1.119 165 S CA 0.856 59.117 58.200 0.101 0.000 0.976 165 S CB -1.220 62.026 63.200 0.076 0.000 0.922 165 S HN 0.495 nan 8.310 nan 0.000 0.503 166 E N 0.047 120.315 120.200 0.114 0.000 2.366 166 E HA 0.304 4.647 4.350 -0.011 0.000 0.278 166 E C -0.062 176.595 176.600 0.095 0.000 0.923 166 E CA -0.830 55.620 56.400 0.085 0.000 0.761 166 E CB 1.717 31.456 29.700 0.066 0.000 1.231 166 E HN 0.377 nan 8.360 nan 0.000 0.443 167 R N 2.799 123.341 120.500 0.069 0.000 2.389 167 R HA 0.401 4.734 4.340 -0.011 0.000 0.295 167 R C -0.526 175.833 176.300 0.099 0.000 1.075 167 R CA 0.153 56.298 56.100 0.076 0.000 1.005 167 R CB 0.269 30.602 30.300 0.055 0.000 0.987 167 R HN 0.435 nan 8.270 nan 0.000 0.452 168 I N 3.040 123.684 120.570 0.123 0.000 2.534 168 I HA 0.160 4.324 4.170 -0.011 0.000 0.286 168 I C -0.388 175.811 176.117 0.137 0.000 1.094 168 I CA -0.471 60.922 61.300 0.154 0.000 1.055 168 I CB 2.058 40.165 38.000 0.178 0.000 1.225 168 I HN 0.625 nan 8.210 nan 0.000 0.435 169 S N 5.799 121.555 115.700 0.094 0.000 2.748 169 S HA 0.724 5.188 4.470 -0.011 0.000 0.299 169 S C -0.450 174.152 174.600 0.003 0.000 1.119 169 S CA -0.498 57.726 58.200 0.039 0.000 0.997 169 S CB 1.636 64.843 63.200 0.012 0.000 1.223 169 S HN 0.607 nan 8.310 nan 0.000 0.541 170 R N -0.396 120.055 120.500 -0.082 0.000 2.739 170 R HA 0.539 4.872 4.340 -0.011 0.000 0.271 170 R C -1.672 174.542 176.300 -0.142 0.000 1.010 170 R CA -0.690 55.317 56.100 -0.156 0.000 0.897 170 R CB 2.140 32.239 30.300 -0.335 0.000 1.236 170 R HN 0.591 nan 8.270 nan 0.000 0.466 171 T N 1.282 115.754 114.554 -0.138 0.000 2.881 171 T HA 0.189 4.532 4.350 -0.011 0.000 0.290 171 T C -1.429 173.227 174.700 -0.072 0.000 1.000 171 T CA -0.567 61.484 62.100 -0.083 0.000 0.978 171 T CB 0.888 69.714 68.868 -0.071 0.000 0.997 171 T HN 0.410 nan 8.240 nan 0.000 0.443 172 Y N 4.218 124.430 120.300 -0.146 0.000 2.496 172 Y HA 0.245 4.788 4.550 -0.012 0.000 0.334 172 Y C 0.574 176.411 175.900 -0.104 0.000 1.080 172 Y CA -0.381 57.636 58.100 -0.139 0.000 1.355 172 Y CB 0.392 38.781 38.460 -0.119 0.000 1.193 172 Y HN 0.514 nan 8.280 nan 0.000 0.523 173 N N 9.096 127.477 118.700 -0.532 0.000 2.437 173 N HA 0.171 4.904 4.740 -0.011 0.000 0.243 173 N C -2.078 173.053 175.510 -0.631 0.000 1.041 173 N CA -2.232 50.567 53.050 -0.418 0.000 0.940 173 N CB 1.324 39.630 38.487 -0.300 0.000 1.133 173 N HN 0.442 nan 8.380 nan 0.000 0.506 174 P HA -0.027 nan 4.420 nan 0.000 0.223 174 P C 0.237 177.470 177.300 -0.111 0.000 1.151 174 P CA 0.809 63.815 63.100 -0.157 0.000 0.787 174 P CB 0.648 32.396 31.700 0.080 0.000 0.788 175 D N -0.040 120.291 120.400 -0.114 0.000 2.149 175 D HA -0.023 4.610 4.640 -0.011 0.000 0.201 175 D C 2.121 178.386 176.300 -0.059 0.000 0.972 175 D CA 0.965 54.929 54.000 -0.060 0.000 0.835 175 D CB -0.313 40.458 40.800 -0.049 0.000 0.966 175 D HN 0.252 nan 8.370 nan 0.000 0.476 176 L N -0.483 120.667 121.223 -0.122 0.000 2.249 176 L HA 0.156 4.489 4.340 -0.011 0.000 0.207 176 L C 1.500 178.337 176.870 -0.056 0.000 1.090 176 L CA 0.640 55.439 54.840 -0.070 0.000 0.802 176 L CB -0.186 41.803 42.059 -0.116 0.000 0.947 176 L HN 0.112 nan 8.230 nan 0.000 0.453 177 G N 1.022 109.645 108.800 -0.295 0.000 2.149 177 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.235 177 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.235 177 G C -0.153 174.472 174.900 -0.458 0.000 1.018 177 G CA -0.033 44.889 45.100 -0.297 0.000 0.728 177 G HN 0.205 nan 8.290 nan 0.000 0.508 178 L N -0.500 120.371 121.223 -0.587 0.000 2.354 178 L HA 0.513 4.847 4.340 -0.011 0.000 0.264 178 L C -0.506 176.147 176.870 -0.362 0.000 1.008 178 L CA -1.321 53.259 54.840 -0.433 0.000 0.819 178 L CB 1.755 43.593 42.059 -0.368 0.000 1.339 178 L HN -0.047 nan 8.230 nan 0.000 0.420 179 N N 3.104 121.663 118.700 -0.236 0.000 2.437 179 N HA 0.354 5.087 4.740 -0.011 0.000 0.243 179 N C -0.784 174.538 175.510 -0.313 0.000 1.041 179 N CA -0.259 52.645 53.050 -0.243 0.000 0.940 179 N CB 1.257 39.553 38.487 -0.318 0.000 1.133 179 N HN 0.298 nan 8.380 nan 0.000 0.506 180 I N 2.633 123.044 120.570 -0.264 0.000 2.392 180 I HA 0.217 4.380 4.170 -0.011 0.000 0.295 180 I C 0.431 176.429 176.117 -0.199 0.000 0.985 180 I CA -0.818 60.342 61.300 -0.234 0.000 1.221 180 I CB 0.327 38.218 38.000 -0.182 0.000 1.366 180 I HN 0.296 nan 8.210 nan 0.000 0.467 181 Y N 3.567 123.701 120.300 -0.276 0.000 2.987 181 Y HA -0.096 4.449 4.550 -0.009 0.000 0.339 181 Y C 0.829 176.397 175.900 -0.553 0.000 1.272 181 Y CA 0.685 58.529 58.100 -0.427 0.000 1.562 181 Y CB -0.111 38.010 38.460 -0.565 0.000 1.253 181 Y HN 0.395 nan 8.280 nan 0.000 0.604 182 D N 3.473 123.687 120.400 -0.310 0.000 2.473 182 D HA 0.154 4.787 4.640 -0.011 0.000 0.253 182 D C -0.460 175.713 176.300 -0.211 0.000 1.233 182 D CA -0.403 53.432 54.000 -0.275 0.000 0.908 182 D CB 0.182 40.906 40.800 -0.128 0.000 1.170 182 D HN 0.249 nan 8.370 nan 0.000 0.558 183 F N 1.344 121.285 119.950 -0.016 0.000 2.811 183 F HA 0.130 4.654 4.527 -0.006 0.000 0.301 183 F C 2.058 177.841 175.800 -0.029 0.000 1.151 183 F CA 0.091 58.064 58.000 -0.046 0.000 1.412 183 F CB 0.201 39.159 39.000 -0.070 0.000 1.113 183 F HN 0.319 nan 8.300 nan 0.000 0.579 184 E N 0.615 120.879 120.200 0.105 0.000 2.201 184 E HA 0.030 4.373 4.350 -0.011 0.000 0.193 184 E C 1.265 177.888 176.600 0.038 0.000 0.957 184 E CA 0.144 56.582 56.400 0.063 0.000 0.858 184 E CB -0.118 29.605 29.700 0.039 0.000 0.816 184 E HN 0.429 nan 8.360 nan 0.000 0.475 185 R N 0.000 120.513 120.500 0.022 0.000 2.786 185 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 185 R CA 0.000 56.107 56.100 0.012 0.000 0.921 185 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535