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 1kyo_1_O DATA FIRST_RESID 62 DATA SEQUENCE MTAAEHGLHA PAYAWSHNGP FETFDHASIR RGYQVYREVC AACHSLDRVA DATA SEQUENCE WRTLVGVSHT NEEVRNMAEE FEYDDEPDEQ GNPKKRPGKL SDYIPGPYPN DATA SEQUENCE EQAARAANQG ALPPDLSLIV KARHGGCDYI FSLLTGYPDE PPAGVALPPG DATA SEQUENCE SNYNPYFPGG SIAMARVLFD DMVEYEDGTP ATTSQMAKDV TTFLNWCAEP DATA SEQUENCE EHDERKRLGL KTVIILSSLY LLSIWVKKFK WAGIKTRKFV FNPPK 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 62 M HA 0.000 nan 4.480 nan 0.000 0.227 62 M C 0.000 176.071 176.300 -0.382 0.000 1.140 62 M CA 0.000 55.153 55.300 -0.245 0.000 0.988 62 M CB 0.000 32.394 32.600 -0.343 0.000 1.302 63 T N 1.890 116.286 114.554 -0.265 0.000 2.946 63 T HA 0.331 4.682 4.350 0.001 0.000 0.312 63 T C 1.160 175.714 174.700 -0.243 0.000 1.066 63 T CA 0.419 62.406 62.100 -0.188 0.000 1.138 63 T CB 1.042 69.847 68.868 -0.106 0.000 1.014 63 T HN 0.895 nan 8.240 nan 0.000 0.544 64 A N 3.608 126.369 122.820 -0.098 0.000 1.958 64 A HA 0.018 4.338 4.320 0.001 0.000 0.221 64 A C 2.718 180.303 177.584 0.001 0.000 1.178 64 A CA 2.252 54.285 52.037 -0.007 0.000 0.642 64 A CB -1.510 17.510 19.000 0.033 0.000 0.816 64 A HN 1.412 nan 8.150 nan 0.000 0.453 65 A N -0.532 122.280 122.820 -0.014 0.000 1.930 65 A HA -0.151 4.170 4.320 0.001 0.000 0.217 65 A C 1.926 179.503 177.584 -0.013 0.000 1.175 65 A CA 1.590 53.638 52.037 0.017 0.000 0.627 65 A CB -0.476 18.550 19.000 0.044 0.000 0.815 65 A HN 0.663 nan 8.150 nan 0.000 0.443 66 E N -1.033 119.119 120.200 -0.079 0.000 2.047 66 E HA -0.192 4.158 4.350 0.001 0.000 0.191 66 E C 2.006 178.573 176.600 -0.054 0.000 0.987 66 E CA 1.201 57.544 56.400 -0.096 0.000 0.799 66 E CB -0.310 29.296 29.700 -0.156 0.000 0.752 66 E HN 0.670 nan 8.360 nan 0.000 0.449 67 H N -0.145 118.898 119.070 -0.045 0.000 2.319 67 H HA 0.016 4.572 4.556 0.001 0.000 0.299 67 H C 1.181 176.475 175.328 -0.057 0.000 1.092 67 H CA 1.429 57.443 56.048 -0.057 0.000 1.302 67 H CB -0.422 29.324 29.762 -0.028 0.000 1.373 67 H HN 0.278 nan 8.280 nan 0.000 0.497 68 G N -0.501 108.367 108.800 0.113 0.000 2.697 68 G HA2 -0.178 3.782 3.960 0.001 0.000 0.686 68 G HA3 -0.178 3.782 3.960 0.001 0.000 0.686 68 G C -0.550 174.425 174.900 0.125 0.000 1.179 68 G CA -0.274 44.870 45.100 0.073 0.000 0.765 68 G HN 0.368 nan 8.290 nan 0.000 0.649 69 L N 2.392 123.669 121.223 0.089 0.000 2.485 69 L HA 0.164 4.505 4.340 0.001 0.000 0.275 69 L C 1.232 178.289 176.870 0.312 0.000 1.207 69 L CA -0.660 54.252 54.840 0.121 0.000 0.855 69 L CB 0.560 42.539 42.059 -0.133 0.000 1.114 69 L HN 0.832 nan 8.230 nan 0.000 0.485 70 H N 5.238 124.430 119.070 0.203 0.000 2.878 70 H HA 0.188 4.745 4.556 0.001 0.000 0.290 70 H C -0.379 175.130 175.328 0.301 0.000 1.065 70 H CA -0.416 55.757 56.048 0.209 0.000 1.477 70 H CB 1.035 30.868 29.762 0.118 0.000 1.484 70 H HN 0.704 nan 8.280 nan 0.000 0.504 71 A N 8.651 131.509 122.820 0.063 0.000 2.488 71 A HA 0.234 4.555 4.320 0.001 0.000 0.249 71 A C -1.912 175.677 177.584 0.009 0.000 1.083 71 A CA -1.073 51.010 52.037 0.076 0.000 0.768 71 A CB -0.161 18.875 19.000 0.060 0.000 1.017 71 A HN 0.691 nan 8.150 nan 0.000 0.496 72 P HA 0.319 nan 4.420 nan 0.000 0.275 72 P C -0.481 176.767 177.300 -0.087 0.000 1.270 72 P CA -0.175 62.932 63.100 0.012 0.000 0.791 72 P CB 0.792 32.387 31.700 -0.175 0.000 1.089 73 A N 0.714 123.466 122.820 -0.115 0.000 2.322 73 A HA 0.448 4.768 4.320 0.001 0.000 0.327 73 A C -0.735 176.743 177.584 -0.177 0.000 1.394 73 A CA -0.545 51.472 52.037 -0.033 0.000 0.921 73 A CB -0.688 18.346 19.000 0.057 0.000 1.153 73 A HN 0.363 nan 8.150 nan 0.000 0.523 74 Y N 1.205 121.472 120.300 -0.056 0.000 2.309 74 Y HA 0.351 4.902 4.550 0.001 0.000 0.327 74 Y C 1.205 176.900 175.900 -0.342 0.000 1.172 74 Y CA 0.218 58.110 58.100 -0.348 0.000 1.280 74 Y CB 1.205 39.182 38.460 -0.805 0.000 1.234 74 Y HN 0.734 nan 8.280 nan 0.000 0.512 75 A N 4.397 127.112 122.820 -0.176 0.000 3.030 75 A HA 0.103 4.423 4.320 0.001 0.000 0.273 75 A C -0.852 176.627 177.584 -0.174 0.000 1.841 75 A CA -0.594 51.378 52.037 -0.108 0.000 1.479 75 A CB -1.328 17.627 19.000 -0.074 0.000 1.048 75 A HN 0.731 nan 8.150 nan 0.000 0.612 76 W N 0.798 122.026 121.300 -0.120 0.000 2.193 76 W HA 0.185 4.845 4.660 0.000 0.000 0.338 76 W C 1.351 177.710 176.519 -0.266 0.000 1.310 76 W CA 0.498 57.672 57.345 -0.286 0.000 1.243 76 W CB 0.418 29.564 29.460 -0.523 0.000 1.165 76 W HN 0.693 nan 8.180 nan 0.000 0.566 77 S N 0.267 115.962 115.700 -0.007 0.000 2.555 77 S HA -0.197 4.274 4.470 0.001 0.000 0.230 77 S C 0.872 175.558 174.600 0.143 0.000 0.978 77 S CA 1.211 59.449 58.200 0.064 0.000 0.934 77 S CB -0.722 62.537 63.200 0.098 0.000 0.766 77 S HN 0.721 nan 8.310 nan 0.000 0.533 78 H N -0.405 118.849 119.070 0.306 0.000 2.705 78 H HA 0.403 4.959 4.556 0.001 0.000 0.269 78 H C -0.015 175.443 175.328 0.218 0.000 0.998 78 H CA -0.869 55.322 56.048 0.238 0.000 1.193 78 H CB -0.852 29.041 29.762 0.218 0.000 1.485 78 H HN 0.290 nan 8.280 nan 0.000 0.521 79 N N 1.346 120.186 118.700 0.234 0.000 2.452 79 N HA 0.388 5.128 4.740 0.001 0.000 0.266 79 N C -0.397 175.208 175.510 0.158 0.000 1.175 79 N CA 0.478 53.656 53.050 0.214 0.000 0.945 79 N CB 0.678 39.278 38.487 0.188 0.000 1.063 79 N HN 0.673 nan 8.380 nan 0.000 0.472 80 G N 3.030 111.899 108.800 0.115 0.000 2.621 80 G HA2 -0.073 3.888 3.960 0.001 0.000 0.355 80 G HA3 -0.073 3.888 3.960 0.001 0.000 0.355 80 G C -2.262 172.635 174.900 -0.006 0.000 1.509 80 G CA -0.918 44.232 45.100 0.084 0.000 1.000 80 G HN 0.285 nan 8.290 nan 0.000 0.646 81 P HA -0.112 nan 4.420 nan 0.000 0.221 81 P C 0.888 177.833 177.300 -0.592 0.000 1.141 81 P CA 1.289 64.117 63.100 -0.453 0.000 0.794 81 P CB -0.035 31.260 31.700 -0.675 0.000 0.764 82 F N -1.724 118.233 119.950 0.012 0.000 2.728 82 F HA 0.268 4.795 4.527 0.000 0.000 0.314 82 F C 0.937 176.762 175.800 0.041 0.000 1.094 82 F CA -0.471 57.539 58.000 0.016 0.000 1.217 82 F CB 0.034 39.045 39.000 0.018 0.000 1.056 82 F HN -0.269 nan 8.300 nan 0.000 0.577 83 E N 1.300 121.623 120.200 0.204 0.000 2.283 83 E HA 0.281 4.632 4.350 0.001 0.000 0.278 83 E C 0.385 177.119 176.600 0.222 0.000 1.027 83 E CA -0.277 56.245 56.400 0.203 0.000 0.843 83 E CB 0.941 30.766 29.700 0.208 0.000 1.062 83 E HN 0.122 nan 8.360 nan 0.000 0.401 84 T N -0.737 113.948 114.554 0.219 0.000 2.936 84 T HA 0.530 4.880 4.350 0.001 0.000 0.282 84 T C 0.428 175.285 174.700 0.262 0.000 1.003 84 T CA -0.731 61.511 62.100 0.236 0.000 1.005 84 T CB 0.408 69.406 68.868 0.218 0.000 1.097 84 T HN 0.266 nan 8.240 nan 0.000 0.532 85 F N 0.866 120.915 119.950 0.166 0.000 2.490 85 F HA 0.196 4.724 4.527 0.001 0.000 0.336 85 F C 1.201 177.159 175.800 0.263 0.000 1.178 85 F CA -0.641 57.416 58.000 0.094 0.000 1.301 85 F CB 0.527 39.458 39.000 -0.116 0.000 1.175 85 F HN 0.640 nan 8.300 nan 0.000 0.593 86 D N 1.683 122.348 120.400 0.440 0.000 2.441 86 D HA 0.065 4.706 4.640 0.001 0.000 0.221 86 D C 1.000 177.449 176.300 0.248 0.000 1.156 86 D CA 0.049 54.225 54.000 0.293 0.000 0.896 86 D CB 0.000 40.921 40.800 0.201 0.000 1.028 86 D HN 0.450 nan 8.370 nan 0.000 0.509 87 H N 2.599 121.696 119.070 0.045 0.000 2.457 87 H HA -0.154 4.403 4.556 0.001 0.000 0.297 87 H C 1.665 176.934 175.328 -0.097 0.000 1.092 87 H CA 0.958 56.976 56.048 -0.050 0.000 1.309 87 H CB 0.438 30.163 29.762 -0.062 0.000 1.382 87 H HN 0.548 nan 8.280 nan 0.000 0.535 88 A N 0.446 123.300 122.820 0.056 0.000 1.898 88 A HA -0.176 4.145 4.320 0.001 0.000 0.216 88 A C 2.586 180.123 177.584 -0.077 0.000 1.181 88 A CA 1.608 53.623 52.037 -0.037 0.000 0.620 88 A CB -0.586 18.396 19.000 -0.030 0.000 0.819 88 A HN 0.337 nan 8.150 nan 0.000 0.442 89 S N -0.480 115.203 115.700 -0.027 0.000 2.383 89 S HA -0.092 4.379 4.470 0.001 0.000 0.227 89 S C 1.888 176.464 174.600 -0.040 0.000 1.026 89 S CA 1.207 59.390 58.200 -0.029 0.000 0.981 89 S CB -0.567 62.669 63.200 0.060 0.000 0.818 89 S HN 0.488 nan 8.310 nan 0.000 0.472 90 I N 1.237 121.770 120.570 -0.061 0.000 2.099 90 I HA -0.217 3.954 4.170 0.001 0.000 0.239 90 I C 2.803 178.869 176.117 -0.086 0.000 1.066 90 I CA 1.675 62.924 61.300 -0.085 0.000 1.324 90 I CB -0.536 37.288 38.000 -0.294 0.000 1.037 90 I HN 0.324 nan 8.210 nan 0.000 0.401 91 R N 1.222 121.620 120.500 -0.169 0.000 2.113 91 R HA -0.230 4.111 4.340 0.001 0.000 0.244 91 R C 2.517 178.748 176.300 -0.114 0.000 1.142 91 R CA 1.861 57.827 56.100 -0.223 0.000 0.953 91 R CB -0.206 29.904 30.300 -0.316 0.000 0.860 91 R HN 0.297 nan 8.270 nan 0.000 0.438 92 R N -0.817 119.573 120.500 -0.183 0.000 2.073 92 R HA -0.100 4.240 4.340 0.001 0.000 0.234 92 R C 2.416 178.684 176.300 -0.053 0.000 1.134 92 R CA 1.419 57.352 56.100 -0.278 0.000 0.952 92 R CB -0.620 29.267 30.300 -0.688 0.000 0.850 92 R HN 0.451 nan 8.270 nan 0.000 0.433 93 G N 0.224 109.000 108.800 -0.040 0.000 2.442 93 G HA2 -0.340 3.620 3.960 0.001 0.000 0.219 93 G HA3 -0.340 3.620 3.960 0.001 0.000 0.219 93 G C 1.224 175.962 174.900 -0.269 0.000 1.141 93 G CA 0.794 45.897 45.100 0.006 0.000 0.763 93 G HN 0.350 nan 8.290 nan 0.000 0.554 94 Y N 1.086 121.011 120.300 -0.624 0.000 2.097 94 Y HA -0.263 4.288 4.550 0.001 0.000 0.282 94 Y C 2.955 178.714 175.900 -0.235 0.000 1.152 94 Y CA 2.419 59.996 58.100 -0.871 0.000 1.136 94 Y CB -0.657 37.541 38.460 -0.437 0.000 0.975 94 Y HN 0.357 nan 8.280 nan 0.000 0.498 95 Q N -0.410 119.299 119.800 -0.151 0.000 2.112 95 Q HA -0.204 4.136 4.340 0.001 0.000 0.206 95 Q C 2.124 178.062 176.000 -0.102 0.000 0.987 95 Q CA 2.735 58.492 55.803 -0.078 0.000 0.858 95 Q CB -0.320 28.509 28.738 0.152 0.000 0.905 95 Q HN 0.449 nan 8.270 nan 0.000 0.420 96 V N 0.302 120.213 119.914 -0.004 0.000 2.295 96 V HA -0.267 3.854 4.120 0.001 0.000 0.246 96 V C 2.026 178.087 176.094 -0.055 0.000 1.049 96 V CA 2.074 64.378 62.300 0.007 0.000 1.024 96 V CB -0.958 30.926 31.823 0.101 0.000 0.648 96 V HN 0.521 nan 8.190 nan 0.000 0.447 97 Y N 1.844 122.024 120.300 -0.200 0.000 2.114 97 Y HA -0.294 4.257 4.550 0.001 0.000 0.284 97 Y C 2.741 178.529 175.900 -0.188 0.000 1.143 97 Y CA 2.430 60.441 58.100 -0.148 0.000 1.135 97 Y CB -0.392 38.003 38.460 -0.107 0.000 0.980 97 Y HN 0.140 nan 8.280 nan 0.000 0.499 98 R N 0.937 121.119 120.500 -0.529 0.000 2.096 98 R HA -0.183 4.157 4.340 0.001 0.000 0.240 98 R C 1.935 178.053 176.300 -0.303 0.000 1.139 98 R CA 2.471 58.283 56.100 -0.480 0.000 0.952 98 R CB -0.605 29.421 30.300 -0.456 0.000 0.854 98 R HN 0.613 nan 8.270 nan 0.000 0.436 99 E N -1.256 118.811 120.200 -0.220 0.000 2.299 99 E HA 0.001 4.352 4.350 0.001 0.000 0.193 99 E C 1.360 177.881 176.600 -0.132 0.000 0.998 99 E CA 0.937 57.254 56.400 -0.139 0.000 0.851 99 E CB 0.492 30.136 29.700 -0.094 0.000 0.795 99 E HN 0.187 nan 8.360 nan 0.000 0.492 100 V N -0.681 119.141 119.914 -0.153 0.000 3.058 100 V HA -0.086 4.034 4.120 0.001 0.000 0.233 100 V C 1.931 177.963 176.094 -0.104 0.000 1.255 100 V CA 0.510 62.747 62.300 -0.105 0.000 1.267 100 V CB 0.347 32.129 31.823 -0.067 0.000 1.049 100 V HN 0.348 nan 8.190 nan 0.000 0.486 101 C N 1.218 120.434 119.300 -0.141 0.000 2.505 101 C HA 0.238 4.699 4.460 0.001 0.000 0.279 101 C C 2.926 177.805 174.990 -0.184 0.000 1.316 101 C CA 0.338 59.331 59.018 -0.042 0.000 1.720 101 C CB -1.124 26.705 27.740 0.148 0.000 2.050 101 C HN 0.540 nan 8.230 nan 0.000 0.493 102 A N 0.872 123.289 122.820 -0.673 0.000 2.298 102 A HA 0.098 4.418 4.320 0.001 0.000 0.215 102 A C 2.068 179.502 177.584 -0.251 0.000 1.193 102 A CA 1.708 53.370 52.037 -0.624 0.000 0.697 102 A CB -0.547 17.965 19.000 -0.813 0.000 0.774 102 A HN 0.675 nan 8.150 nan 0.000 0.492 103 A N -2.679 120.024 122.820 -0.194 0.000 2.218 103 A HA 0.239 4.559 4.320 0.001 0.000 0.209 103 A C 1.484 178.949 177.584 -0.198 0.000 1.168 103 A CA 1.183 53.116 52.037 -0.173 0.000 0.804 103 A CB -0.371 18.558 19.000 -0.119 0.000 0.834 103 A HN 0.645 nan 8.150 nan 0.000 0.482 104 C N -1.823 117.395 119.300 -0.136 0.000 4.304 104 C HA 0.315 4.775 4.460 0.001 0.000 0.455 104 C C 0.134 175.047 174.990 -0.128 0.000 1.625 104 C CA -0.581 58.386 59.018 -0.085 0.000 2.132 104 C CB -0.534 27.125 27.740 -0.135 0.000 3.225 104 C HN 0.535 nan 8.230 nan 0.000 0.669 105 H N 2.022 121.167 119.070 0.125 0.000 2.539 105 H HA 0.428 4.985 4.556 0.001 0.000 0.332 105 H C 0.031 175.509 175.328 0.251 0.000 1.031 105 H CA 0.284 56.456 56.048 0.207 0.000 1.206 105 H CB 1.844 31.758 29.762 0.253 0.000 1.446 105 H HN 0.381 nan 8.280 nan 0.000 0.496 106 S N 2.277 118.167 115.700 0.316 0.000 2.614 106 S HA 0.263 4.734 4.470 0.001 0.000 0.265 106 S C 0.374 175.096 174.600 0.203 0.000 1.303 106 S CA -0.717 57.621 58.200 0.231 0.000 1.000 106 S CB 1.291 64.587 63.200 0.161 0.000 0.935 106 S HN 0.418 nan 8.310 nan 0.000 0.551 107 L N 1.119 122.408 121.223 0.111 0.000 3.165 107 L HA 0.365 4.706 4.340 0.001 0.000 0.327 107 L C 0.297 177.154 176.870 -0.022 0.000 1.294 107 L CA 0.045 54.869 54.840 -0.026 0.000 0.838 107 L CB 0.267 42.238 42.059 -0.146 0.000 1.274 107 L HN 0.667 nan 8.230 nan 0.000 0.590 108 D N 0.335 120.753 120.400 0.029 0.000 2.220 108 D HA -0.211 4.430 4.640 0.001 0.000 0.198 108 D C 1.448 177.821 176.300 0.121 0.000 1.001 108 D CA 1.400 55.436 54.000 0.059 0.000 0.875 108 D CB 0.222 41.043 40.800 0.036 0.000 0.921 108 D HN 0.454 nan 8.370 nan 0.000 0.454 109 R N -0.013 120.519 120.500 0.054 0.000 2.334 109 R HA 0.144 4.484 4.340 0.001 0.000 0.220 109 R C -0.084 176.224 176.300 0.014 0.000 0.917 109 R CA 0.030 56.186 56.100 0.094 0.000 1.073 109 R CB 0.766 31.055 30.300 -0.018 0.000 1.056 109 R HN 0.008 nan 8.270 nan 0.000 0.506 110 V N 1.611 121.463 119.914 -0.103 0.000 2.313 110 V HA 0.412 4.533 4.120 0.001 0.000 0.278 110 V C 0.380 176.147 176.094 -0.544 0.000 1.017 110 V CA -1.060 61.051 62.300 -0.314 0.000 0.823 110 V CB 1.103 32.757 31.823 -0.280 0.000 1.010 110 V HN 0.176 nan 8.190 nan 0.000 0.443 111 A N 3.580 125.875 122.820 -0.875 0.000 2.351 111 A HA 0.459 4.780 4.320 0.001 0.000 0.257 111 A C 0.571 177.886 177.584 -0.449 0.000 1.087 111 A CA -0.281 51.162 52.037 -0.991 0.000 0.798 111 A CB 0.272 18.555 19.000 -1.195 0.000 1.033 111 A HN 0.877 nan 8.150 nan 0.000 0.488 112 W N 0.751 121.950 121.300 -0.168 0.000 2.317 112 W HA -0.288 4.373 4.660 0.001 0.000 0.318 112 W C 2.498 178.986 176.519 -0.052 0.000 1.227 112 W CA 2.018 59.324 57.345 -0.065 0.000 1.269 112 W CB -0.213 29.235 29.460 -0.022 0.000 1.155 112 W HN 0.862 nan 8.180 nan 0.000 0.484 113 R N 0.226 120.817 120.500 0.151 0.000 2.226 113 R HA -0.193 4.148 4.340 0.001 0.000 0.246 113 R C 1.679 178.037 176.300 0.096 0.000 1.161 113 R CA 1.855 58.013 56.100 0.098 0.000 0.997 113 R CB -1.908 28.423 30.300 0.051 0.000 0.870 113 R HN 0.299 nan 8.270 nan 0.000 0.465 114 T N -1.258 113.350 114.554 0.091 0.000 3.055 114 T HA 0.106 4.456 4.350 0.001 0.000 0.265 114 T C 1.715 176.616 174.700 0.335 0.000 1.111 114 T CA 0.336 62.557 62.100 0.201 0.000 1.118 114 T CB 0.039 69.001 68.868 0.155 0.000 0.909 114 T HN 0.070 nan 8.240 nan 0.000 0.501 115 L N 1.192 122.536 121.223 0.202 0.000 2.209 115 L HA 0.241 4.581 4.340 0.001 0.000 0.207 115 L C 1.058 177.969 176.870 0.069 0.000 1.094 115 L CA 0.434 55.311 54.840 0.062 0.000 0.790 115 L CB -1.152 40.907 42.059 -0.001 0.000 0.932 115 L HN 0.217 nan 8.230 nan 0.000 0.447 116 V N 1.647 121.621 119.914 0.100 0.000 2.475 116 V HA 0.289 4.410 4.120 0.001 0.000 0.292 116 V C 1.466 177.610 176.094 0.082 0.000 1.003 116 V CA 0.946 63.298 62.300 0.087 0.000 1.120 116 V CB -0.347 31.524 31.823 0.080 0.000 0.937 116 V HN 0.734 nan 8.190 nan 0.000 0.476 117 G N 3.418 112.258 108.800 0.067 0.000 2.157 117 G HA2 -0.217 3.744 3.960 0.001 0.000 0.248 117 G HA3 -0.217 3.744 3.960 0.001 0.000 0.248 117 G C 0.332 175.288 174.900 0.094 0.000 0.979 117 G CA 0.262 45.403 45.100 0.069 0.000 0.650 117 G HN 0.665 nan 8.290 nan 0.000 0.529 118 V N 0.047 119.993 119.914 0.054 0.000 2.950 118 V HA 0.258 4.379 4.120 0.001 0.000 0.231 118 V C 2.202 178.234 176.094 -0.104 0.000 1.205 118 V CA 2.467 64.765 62.300 -0.003 0.000 1.239 118 V CB 0.677 32.375 31.823 -0.209 0.000 1.050 118 V HN 0.963 nan 8.190 nan 0.000 0.498 119 S N -1.796 113.788 115.700 -0.194 0.000 2.631 119 S HA 0.317 4.788 4.470 0.001 0.000 0.246 119 S C 0.385 174.714 174.600 -0.450 0.000 1.068 119 S CA -0.222 57.797 58.200 -0.303 0.000 0.995 119 S CB 0.377 63.368 63.200 -0.349 0.000 0.944 119 S HN 0.605 nan 8.310 nan 0.000 0.529 120 H N 1.404 120.412 119.070 -0.103 0.000 2.960 120 H HA 0.703 5.260 4.556 0.001 0.000 0.303 120 H C -0.225 175.086 175.328 -0.028 0.000 1.412 120 H CA -0.202 55.809 56.048 -0.061 0.000 1.227 120 H CB 1.002 30.717 29.762 -0.078 0.000 1.912 120 H HN 0.262 nan 8.280 nan 0.000 0.583 121 T N -1.956 112.676 114.554 0.131 0.000 2.944 121 T HA 0.138 4.489 4.350 0.001 0.000 0.284 121 T C 1.137 175.874 174.700 0.061 0.000 1.010 121 T CA -0.855 61.286 62.100 0.069 0.000 1.025 121 T CB 1.256 70.152 68.868 0.046 0.000 1.079 121 T HN 0.603 nan 8.240 nan 0.000 0.516 122 N N 0.478 119.204 118.700 0.043 0.000 2.137 122 N HA -0.173 4.567 4.740 0.001 0.000 0.190 122 N C 1.410 176.932 175.510 0.020 0.000 1.017 122 N CA 1.656 54.726 53.050 0.034 0.000 0.859 122 N CB -0.158 38.346 38.487 0.028 0.000 1.002 122 N HN 0.664 nan 8.380 nan 0.000 0.428 123 E N 0.999 121.209 120.200 0.018 0.000 2.028 123 E HA -0.074 4.276 4.350 0.001 0.000 0.191 123 E C 1.919 178.519 176.600 -0.000 0.000 0.988 123 E CA 0.904 57.308 56.400 0.006 0.000 0.799 123 E CB -0.306 29.399 29.700 0.009 0.000 0.755 123 E HN 0.425 nan 8.360 nan 0.000 0.447 124 E N 0.113 120.326 120.200 0.021 0.000 2.065 124 E HA -0.217 4.134 4.350 0.001 0.000 0.201 124 E C 2.112 178.692 176.600 -0.035 0.000 1.016 124 E CA 1.734 58.147 56.400 0.022 0.000 0.818 124 E CB -0.193 29.565 29.700 0.097 0.000 0.749 124 E HN 0.074 nan 8.360 nan 0.000 0.453 125 V N 1.126 121.021 119.914 -0.030 0.000 2.295 125 V HA -0.278 3.843 4.120 0.001 0.000 0.246 125 V C 2.474 178.488 176.094 -0.134 0.000 1.049 125 V CA 2.102 64.366 62.300 -0.059 0.000 1.024 125 V CB -0.640 31.208 31.823 0.041 0.000 0.648 125 V HN 0.249 nan 8.190 nan 0.000 0.447 126 R N 0.525 120.974 120.500 -0.086 0.000 2.117 126 R HA -0.230 4.110 4.340 0.001 0.000 0.243 126 R C 2.042 178.255 176.300 -0.147 0.000 1.143 126 R CA 2.389 58.424 56.100 -0.108 0.000 0.968 126 R CB -0.422 29.847 30.300 -0.052 0.000 0.863 126 R HN 0.699 nan 8.270 nan 0.000 0.444 127 N N -0.318 118.311 118.700 -0.119 0.000 2.080 127 N HA -0.120 4.620 4.740 0.001 0.000 0.189 127 N C 1.910 177.320 175.510 -0.165 0.000 1.036 127 N CA 1.651 54.635 53.050 -0.110 0.000 0.846 127 N CB -0.093 38.356 38.487 -0.063 0.000 1.015 127 N HN 0.203 nan 8.380 nan 0.000 0.423 128 M N 0.791 120.269 119.600 -0.204 0.000 2.149 128 M HA -0.145 4.336 4.480 0.001 0.000 0.261 128 M C 2.370 178.377 176.300 -0.487 0.000 1.064 128 M CA 1.275 56.431 55.300 -0.240 0.000 1.102 128 M CB -0.352 32.149 32.600 -0.164 0.000 1.369 128 M HN 0.246 nan 8.290 nan 0.000 0.408 129 A N 0.370 122.709 122.820 -0.801 0.000 1.898 129 A HA -0.139 4.182 4.320 0.001 0.000 0.216 129 A C 1.834 179.294 177.584 -0.206 0.000 1.181 129 A CA 1.420 52.923 52.037 -0.890 0.000 0.620 129 A CB -0.647 17.815 19.000 -0.897 0.000 0.819 129 A HN 0.529 nan 8.150 nan 0.000 0.442 130 E N -0.003 120.097 120.200 -0.167 0.000 2.515 130 E HA -0.107 4.244 4.350 0.001 0.000 0.201 130 E C 0.962 177.512 176.600 -0.084 0.000 1.071 130 E CA 0.427 56.787 56.400 -0.067 0.000 0.880 130 E CB -0.067 29.591 29.700 -0.070 0.000 0.828 130 E HN 0.698 nan 8.360 nan 0.000 0.540 131 E N -0.367 119.740 120.200 -0.156 0.000 2.489 131 E HA 0.048 4.398 4.350 0.001 0.000 0.193 131 E C -0.378 175.885 176.600 -0.563 0.000 1.057 131 E CA 0.150 56.339 56.400 -0.351 0.000 0.866 131 E CB 0.347 29.771 29.700 -0.461 0.000 0.916 131 E HN 0.078 nan 8.360 nan 0.000 0.500 132 F N 0.419 120.339 119.950 -0.049 0.000 2.593 132 F HA 0.348 4.875 4.527 0.001 0.000 0.320 132 F C 0.148 175.892 175.800 -0.093 0.000 1.060 132 F CA -1.056 56.892 58.000 -0.087 0.000 0.940 132 F CB 1.685 40.613 39.000 -0.120 0.000 1.268 132 F HN -0.298 nan 8.300 nan 0.000 0.475 133 E N 1.166 121.389 120.200 0.037 0.000 2.171 133 E HA 0.423 4.773 4.350 0.001 0.000 0.271 133 E C -1.674 174.891 176.600 -0.058 0.000 0.916 133 E CA -0.671 55.752 56.400 0.039 0.000 0.774 133 E CB 1.895 31.617 29.700 0.038 0.000 1.128 133 E HN 0.460 nan 8.360 nan 0.000 0.403 134 Y N 0.513 120.884 120.300 0.118 0.000 2.562 134 Y HA 0.224 4.774 4.550 0.001 0.000 0.343 134 Y C 0.273 176.217 175.900 0.074 0.000 1.025 134 Y CA -1.225 56.937 58.100 0.103 0.000 1.082 134 Y CB 1.249 39.778 38.460 0.115 0.000 1.264 134 Y HN 0.370 nan 8.280 nan 0.000 0.478 135 D N 1.305 121.844 120.400 0.232 0.000 2.382 135 D HA 0.056 4.696 4.640 0.001 0.000 0.245 135 D C -0.747 175.624 176.300 0.119 0.000 1.120 135 D CA 0.352 54.435 54.000 0.138 0.000 0.890 135 D CB 1.334 42.196 40.800 0.103 0.000 1.201 135 D HN 0.504 nan 8.370 nan 0.000 0.433 136 D N 0.278 120.730 120.400 0.086 0.000 2.506 136 D HA 0.214 4.854 4.640 0.001 0.000 0.254 136 D C -0.692 175.637 176.300 0.048 0.000 1.089 136 D CA -0.538 53.500 54.000 0.064 0.000 1.050 136 D CB 1.128 41.962 40.800 0.058 0.000 1.221 136 D HN 0.058 nan 8.370 nan 0.000 0.589 137 E N 1.040 121.262 120.200 0.036 0.000 2.373 137 E HA 0.266 4.617 4.350 0.001 0.000 0.267 137 E C -1.848 174.768 176.600 0.027 0.000 1.032 137 E CA -1.160 55.258 56.400 0.029 0.000 0.889 137 E CB 0.361 30.075 29.700 0.023 0.000 0.984 137 E HN 0.234 nan 8.360 nan 0.000 0.425 138 P HA -0.097 nan 4.420 nan 0.000 0.266 138 P C -0.545 176.767 177.300 0.019 0.000 1.193 138 P CA -0.172 62.942 63.100 0.022 0.000 0.770 138 P CB 0.468 32.179 31.700 0.019 0.000 0.836 139 D N 1.748 122.159 120.400 0.018 0.000 2.223 139 D HA -0.097 4.544 4.640 0.001 0.000 0.250 139 D C 1.290 177.599 176.300 0.014 0.000 1.287 139 D CA 0.097 54.107 54.000 0.016 0.000 0.977 139 D CB -0.236 40.573 40.800 0.015 0.000 1.177 139 D HN 0.319 nan 8.370 nan 0.000 0.536 140 E N -0.750 119.457 120.200 0.012 0.000 2.118 140 E HA -0.226 4.124 4.350 0.001 0.000 0.195 140 E C 1.707 178.313 176.600 0.010 0.000 0.992 140 E CA 1.304 57.710 56.400 0.010 0.000 0.804 140 E CB -0.340 29.365 29.700 0.009 0.000 0.741 140 E HN 0.584 nan 8.360 nan 0.000 0.458 141 Q N -0.749 119.057 119.800 0.010 0.000 2.280 141 Q HA 0.219 4.559 4.340 0.001 0.000 0.202 141 Q C 0.776 176.783 176.000 0.010 0.000 0.903 141 Q CA 0.370 56.178 55.803 0.009 0.000 0.948 141 Q CB 0.783 29.527 28.738 0.009 0.000 1.058 141 Q HN 0.395 nan 8.270 nan 0.000 0.493 142 G N 0.952 109.759 108.800 0.012 0.000 2.159 142 G HA2 -0.278 3.682 3.960 0.001 0.000 0.256 142 G HA3 -0.278 3.682 3.960 0.001 0.000 0.256 142 G C -0.270 174.639 174.900 0.014 0.000 0.977 142 G CA -0.050 45.057 45.100 0.012 0.000 0.652 142 G HN 0.383 nan 8.290 nan 0.000 0.531 143 N N 2.389 121.097 118.700 0.014 0.000 2.514 143 N HA 0.496 5.236 4.740 0.001 0.000 0.277 143 N C -1.929 173.593 175.510 0.019 0.000 1.126 143 N CA -0.965 52.095 53.050 0.015 0.000 0.978 143 N CB 1.328 39.824 38.487 0.014 0.000 1.106 143 N HN 0.175 nan 8.380 nan 0.000 0.461 144 P HA 0.034 nan 4.420 nan 0.000 0.269 144 P C -1.191 176.126 177.300 0.028 0.000 1.215 144 P CA 0.109 63.224 63.100 0.026 0.000 0.780 144 P CB 0.556 32.272 31.700 0.027 0.000 0.898 145 K N 0.311 120.731 120.400 0.034 0.000 2.543 145 K HA 0.434 4.755 4.320 0.001 0.000 0.255 145 K C -0.592 176.037 176.600 0.049 0.000 0.934 145 K CA -1.205 55.104 56.287 0.036 0.000 0.810 145 K CB 1.558 34.077 32.500 0.031 0.000 1.315 145 K HN 0.039 nan 8.250 nan 0.000 0.433 146 K N 1.880 122.311 120.400 0.051 0.000 2.140 146 K HA 0.354 4.675 4.320 0.001 0.000 0.237 146 K C -0.172 176.473 176.600 0.076 0.000 1.045 146 K CA -0.441 55.887 56.287 0.069 0.000 0.896 146 K CB 0.708 33.244 32.500 0.059 0.000 1.122 146 K HN 0.858 nan 8.250 nan 0.000 0.503 147 R N 0.462 121.026 120.500 0.106 0.000 2.634 147 R HA 0.265 4.605 4.340 0.001 0.000 0.263 147 R C -3.011 173.380 176.300 0.152 0.000 1.060 147 R CA -1.308 54.856 56.100 0.107 0.000 0.898 147 R CB 2.149 32.511 30.300 0.104 0.000 1.253 147 R HN 0.296 nan 8.270 nan 0.000 0.461 148 P HA 0.142 nan 4.420 nan 0.000 0.276 148 P C 0.164 177.579 177.300 0.193 0.000 1.243 148 P CA 0.120 63.299 63.100 0.131 0.000 0.768 148 P CB 1.121 32.855 31.700 0.057 0.000 0.856 149 G N 3.989 113.009 108.800 0.368 0.000 2.647 149 G HA2 0.196 4.156 3.960 0.001 0.000 0.234 149 G HA3 0.196 4.156 3.960 0.001 0.000 0.234 149 G C -0.073 174.863 174.900 0.061 0.000 1.252 149 G CA -0.280 45.048 45.100 0.380 0.000 0.846 149 G HN 0.686 nan 8.290 nan 0.000 0.589 150 K N 0.246 120.620 120.400 -0.043 0.000 2.466 150 K HA 0.449 4.770 4.320 0.001 0.000 0.260 150 K C 0.990 177.585 176.600 -0.008 0.000 1.011 150 K CA -1.083 55.174 56.287 -0.049 0.000 0.871 150 K CB 1.241 33.727 32.500 -0.023 0.000 1.404 150 K HN 0.227 nan 8.250 nan 0.000 0.450 151 L N 0.914 122.148 121.223 0.019 0.000 2.089 151 L HA -0.268 4.072 4.340 0.001 0.000 0.213 151 L C 2.492 179.442 176.870 0.133 0.000 1.079 151 L CA 2.256 57.160 54.840 0.108 0.000 0.758 151 L CB -0.770 41.331 42.059 0.069 0.000 0.891 151 L HN 0.945 nan 8.230 nan 0.000 0.433 152 S N -1.989 113.755 115.700 0.073 0.000 2.474 152 S HA -0.064 4.407 4.470 0.001 0.000 0.235 152 S C 0.738 175.403 174.600 0.108 0.000 0.997 152 S CA 0.190 58.431 58.200 0.068 0.000 0.949 152 S CB -0.419 62.809 63.200 0.046 0.000 0.766 152 S HN 0.327 nan 8.310 nan 0.000 0.517 153 D N 0.361 120.828 120.400 0.111 0.000 2.411 153 D HA 0.315 4.955 4.640 0.001 0.000 0.251 153 D C -0.561 175.903 176.300 0.274 0.000 1.201 153 D CA -0.067 54.008 54.000 0.125 0.000 0.996 153 D CB 0.373 40.957 40.800 -0.360 0.000 1.101 153 D HN 0.350 nan 8.370 nan 0.000 0.504 154 Y N -0.412 119.899 120.300 0.018 0.000 2.457 154 Y HA 0.344 4.894 4.550 0.001 0.000 0.333 154 Y C 0.776 176.575 175.900 -0.169 0.000 1.119 154 Y CA -1.107 56.924 58.100 -0.115 0.000 1.143 154 Y CB 1.253 39.674 38.460 -0.066 0.000 1.230 154 Y HN 0.048 nan 8.280 nan 0.000 0.469 155 I N 5.774 126.073 120.570 -0.452 0.000 2.662 155 I HA -0.013 4.158 4.170 0.001 0.000 0.285 155 I C -1.964 174.094 176.117 -0.099 0.000 1.161 155 I CA -1.474 59.522 61.300 -0.507 0.000 1.415 155 I CB 0.214 37.847 38.000 -0.611 0.000 1.385 155 I HN 0.229 nan 8.210 nan 0.000 0.552 156 P HA 0.101 nan 4.420 nan 0.000 0.276 156 P C -0.015 177.234 177.300 -0.087 0.000 1.235 156 P CA -0.166 62.860 63.100 -0.123 0.000 0.772 156 P CB 0.930 32.403 31.700 -0.379 0.000 0.871 157 G N 3.858 112.655 108.800 -0.006 0.000 2.537 157 G HA2 0.313 4.273 3.960 0.001 0.000 0.273 157 G HA3 0.313 4.273 3.960 0.001 0.000 0.273 157 G C -1.127 173.746 174.900 -0.045 0.000 1.189 157 G CA -1.147 43.968 45.100 0.024 0.000 0.881 157 G HN 0.369 nan 8.290 nan 0.000 0.535 158 P HA 0.010 nan 4.420 nan 0.000 0.229 158 P C -0.578 176.437 177.300 -0.475 0.000 1.160 158 P CA 0.863 63.737 63.100 -0.376 0.000 0.777 158 P CB 0.187 31.510 31.700 -0.629 0.000 0.814 159 Y N 0.097 120.407 120.300 0.018 0.000 2.509 159 Y HA 0.365 4.916 4.550 0.001 0.000 0.341 159 Y C -0.857 175.052 175.900 0.016 0.000 1.038 159 Y CA -2.186 55.921 58.100 0.012 0.000 1.089 159 Y CB 0.835 39.297 38.460 0.003 0.000 1.241 159 Y HN -0.253 nan 8.280 nan 0.000 0.468 160 P HA 0.022 nan 4.420 nan 0.000 0.226 160 P C -0.927 176.426 177.300 0.089 0.000 1.161 160 P CA 0.935 64.096 63.100 0.103 0.000 0.804 160 P CB 0.587 32.335 31.700 0.080 0.000 0.829 161 N N -1.901 116.855 118.700 0.093 0.000 2.927 161 N HA 0.052 4.792 4.740 0.001 0.000 0.248 161 N C 0.547 176.065 175.510 0.014 0.000 1.443 161 N CA -0.820 52.259 53.050 0.049 0.000 0.870 161 N CB 0.666 39.170 38.487 0.029 0.000 1.444 161 N HN -0.280 nan 8.380 nan 0.000 0.519 162 E N -0.649 119.546 120.200 -0.008 0.000 2.110 162 E HA -0.269 4.081 4.350 0.001 0.000 0.193 162 E C 0.815 177.364 176.600 -0.084 0.000 0.988 162 E CA 1.609 57.981 56.400 -0.047 0.000 0.804 162 E CB 0.076 29.761 29.700 -0.025 0.000 0.745 162 E HN 0.583 nan 8.360 nan 0.000 0.458 163 Q N 0.303 120.071 119.800 -0.053 0.000 2.079 163 Q HA -0.055 4.286 4.340 0.001 0.000 0.200 163 Q C 2.018 177.968 176.000 -0.082 0.000 0.974 163 Q CA 1.747 57.516 55.803 -0.056 0.000 0.840 163 Q CB -0.469 28.253 28.738 -0.026 0.000 0.898 163 Q HN 0.396 nan 8.270 nan 0.000 0.430 164 A N 0.594 123.375 122.820 -0.065 0.000 1.902 164 A HA -0.123 4.198 4.320 0.001 0.000 0.217 164 A C 2.255 179.691 177.584 -0.246 0.000 1.181 164 A CA 1.892 53.898 52.037 -0.053 0.000 0.623 164 A CB -1.057 17.979 19.000 0.059 0.000 0.818 164 A HN 0.376 nan 8.150 nan 0.000 0.443 165 A N -0.315 122.215 122.820 -0.483 0.000 1.877 165 A HA -0.168 4.153 4.320 0.001 0.000 0.216 165 A C 2.253 179.482 177.584 -0.592 0.000 1.186 165 A CA 1.591 52.964 52.037 -1.108 0.000 0.620 165 A CB -0.485 18.042 19.000 -0.788 0.000 0.822 165 A HN 0.533 nan 8.150 nan 0.000 0.443 166 R N -0.641 119.677 120.500 -0.304 0.000 2.115 166 R HA -0.042 4.298 4.340 0.001 0.000 0.230 166 R C 2.427 178.643 176.300 -0.139 0.000 1.111 166 R CA 1.004 56.997 56.100 -0.178 0.000 0.976 166 R CB -0.393 29.843 30.300 -0.105 0.000 0.870 166 R HN 0.540 nan 8.270 nan 0.000 0.445 167 A N 1.226 123.966 122.820 -0.134 0.000 1.855 167 A HA -0.077 4.244 4.320 0.001 0.000 0.215 167 A C 2.251 179.796 177.584 -0.066 0.000 1.191 167 A CA 1.584 53.575 52.037 -0.076 0.000 0.613 167 A CB -0.610 18.360 19.000 -0.050 0.000 0.829 167 A HN 0.367 nan 8.150 nan 0.000 0.442 168 A N -0.965 121.802 122.820 -0.090 0.000 2.248 168 A HA -0.009 4.311 4.320 0.001 0.000 0.210 168 A C 1.097 178.667 177.584 -0.023 0.000 1.174 168 A CA 0.977 53.006 52.037 -0.013 0.000 0.750 168 A CB -0.336 18.741 19.000 0.129 0.000 0.780 168 A HN 0.518 nan 8.150 nan 0.000 0.478 169 N N 0.100 118.756 118.700 -0.073 0.000 2.517 169 N HA 0.097 4.837 4.740 0.001 0.000 0.285 169 N C -0.895 174.591 175.510 -0.039 0.000 1.528 169 N CA -0.070 52.950 53.050 -0.051 0.000 0.892 169 N CB 0.518 38.960 38.487 -0.076 0.000 1.356 169 N HN 0.443 nan 8.380 nan 0.000 0.495 170 Q N -0.269 119.513 119.800 -0.030 0.000 2.451 170 Q HA -0.248 4.093 4.340 0.001 0.000 0.305 170 Q C 0.826 176.814 176.000 -0.020 0.000 1.345 170 Q CA 0.796 56.588 55.803 -0.019 0.000 0.854 170 Q CB -1.726 27.008 28.738 -0.007 0.000 1.162 170 Q HN 0.703 nan 8.270 nan 0.000 0.440 171 G N -1.818 106.962 108.800 -0.033 0.000 2.284 171 G HA2 -0.328 3.633 3.960 0.001 0.000 0.247 171 G HA3 -0.328 3.633 3.960 0.001 0.000 0.247 171 G C 0.371 175.253 174.900 -0.030 0.000 1.012 171 G CA 0.230 45.313 45.100 -0.028 0.000 0.618 171 G HN 1.155 nan 8.290 nan 0.000 0.521 172 A N -0.342 122.460 122.820 -0.031 0.000 2.313 172 A HA 0.764 5.084 4.320 0.001 0.000 0.261 172 A C -0.129 177.425 177.584 -0.051 0.000 1.090 172 A CA 0.645 52.668 52.037 -0.023 0.000 0.807 172 A CB 0.998 19.990 19.000 -0.014 0.000 1.055 172 A HN 1.553 nan 8.150 nan 0.000 0.492 173 L N 1.537 122.744 121.223 -0.026 0.000 2.415 173 L HA 0.526 4.867 4.340 0.001 0.000 0.268 173 L C -2.565 174.310 176.870 0.008 0.000 0.984 173 L CA -1.603 53.212 54.840 -0.041 0.000 0.853 173 L CB 1.506 43.551 42.059 -0.023 0.000 1.215 173 L HN 0.370 nan 8.230 nan 0.000 0.419 174 P HA 0.227 nan 4.420 nan 0.000 0.264 174 P C -2.457 174.956 177.300 0.188 0.000 1.229 174 P CA -0.633 62.488 63.100 0.034 0.000 0.780 174 P CB -0.102 31.439 31.700 -0.265 0.000 0.808 175 P HA 0.014 nan 4.420 nan 0.000 0.269 175 P C -0.372 177.095 177.300 0.278 0.000 1.209 175 P CA -0.036 63.193 63.100 0.214 0.000 0.776 175 P CB 0.724 32.525 31.700 0.169 0.000 0.876 176 D N 1.735 122.239 120.400 0.173 0.000 2.417 176 D HA 0.000 4.641 4.640 0.001 0.000 0.250 176 D C 1.099 177.444 176.300 0.076 0.000 1.166 176 D CA -0.099 53.990 54.000 0.148 0.000 0.881 176 D CB 0.136 40.988 40.800 0.085 0.000 1.164 176 D HN 0.241 nan 8.370 nan 0.000 0.467 177 L N 2.998 124.250 121.223 0.049 0.000 2.622 177 L HA -0.050 4.290 4.340 0.001 0.000 0.233 177 L C 2.100 178.898 176.870 -0.119 0.000 1.156 177 L CA 0.031 54.835 54.840 -0.060 0.000 0.866 177 L CB -0.305 41.699 42.059 -0.092 0.000 0.980 177 L HN 0.447 nan 8.230 nan 0.000 0.448 178 S N 0.457 116.089 115.700 -0.114 0.000 2.407 178 S HA -0.140 4.330 4.470 0.001 0.000 0.235 178 S C 1.505 175.996 174.600 -0.181 0.000 1.036 178 S CA 1.335 59.431 58.200 -0.172 0.000 1.013 178 S CB -0.048 63.076 63.200 -0.127 0.000 0.820 178 S HN 0.444 nan 8.310 nan 0.000 0.476 179 L N -0.715 120.433 121.223 -0.125 0.000 3.410 179 L HA 0.368 4.708 4.340 0.001 0.000 0.309 179 L C 1.075 177.893 176.870 -0.086 0.000 1.254 179 L CA -0.113 54.656 54.840 -0.119 0.000 1.048 179 L CB 0.164 42.165 42.059 -0.096 0.000 1.442 179 L HN 0.103 nan 8.230 nan 0.000 0.615 180 I N 0.241 120.769 120.570 -0.070 0.000 2.248 180 I HA -0.267 3.904 4.170 0.001 0.000 0.248 180 I C 2.238 178.346 176.117 -0.014 0.000 1.107 180 I CA 1.606 62.892 61.300 -0.023 0.000 1.373 180 I CB 0.065 38.059 38.000 -0.010 0.000 1.055 180 I HN 0.048 nan 8.210 nan 0.000 0.418 181 V N 0.321 120.202 119.914 -0.055 0.000 2.295 181 V HA -0.317 3.804 4.120 0.001 0.000 0.246 181 V C 2.441 178.496 176.094 -0.065 0.000 1.049 181 V CA 2.006 64.272 62.300 -0.056 0.000 1.024 181 V CB -0.642 31.114 31.823 -0.112 0.000 0.648 181 V HN 0.402 nan 8.190 nan 0.000 0.447 182 K N -0.219 120.130 120.400 -0.085 0.000 2.296 182 K HA 0.108 4.429 4.320 0.001 0.000 0.200 182 K C 1.836 178.377 176.600 -0.098 0.000 1.048 182 K CA 0.973 57.202 56.287 -0.097 0.000 0.966 182 K CB -0.120 32.320 32.500 -0.100 0.000 0.754 182 K HN 0.447 nan 8.250 nan 0.000 0.466 183 A N 1.427 124.205 122.820 -0.070 0.000 2.259 183 A HA 0.044 4.364 4.320 0.001 0.000 0.208 183 A C 0.325 177.876 177.584 -0.055 0.000 1.201 183 A CA 0.289 52.293 52.037 -0.056 0.000 0.824 183 A CB 0.072 19.057 19.000 -0.026 0.000 0.838 183 A HN -0.006 nan 8.150 nan 0.000 0.485 184 R N -1.014 119.438 120.500 -0.081 0.000 2.836 184 R HA 0.423 4.764 4.340 0.001 0.000 0.269 184 R C -1.523 174.675 176.300 -0.171 0.000 1.010 184 R CA -0.772 55.259 56.100 -0.116 0.000 0.930 184 R CB 0.417 30.647 30.300 -0.116 0.000 1.218 184 R HN 0.384 nan 8.270 nan 0.000 0.473 185 H N -0.723 118.198 119.070 -0.248 0.000 2.548 185 H HA 0.386 4.943 4.556 0.001 0.000 0.331 185 H C 1.313 176.557 175.328 -0.139 0.000 1.093 185 H CA 1.579 57.523 56.048 -0.173 0.000 1.367 185 H CB 1.131 30.787 29.762 -0.177 0.000 1.455 185 H HN 0.857 nan 8.280 nan 0.000 0.519 186 G N 1.629 110.448 108.800 0.032 0.000 2.317 186 G HA2 -0.238 3.722 3.960 0.001 0.000 0.227 186 G HA3 -0.238 3.722 3.960 0.001 0.000 0.227 186 G C 1.151 176.109 174.900 0.097 0.000 1.042 186 G CA 0.460 45.608 45.100 0.080 0.000 0.623 186 G HN 1.318 nan 8.290 nan 0.000 0.509 187 G N -0.220 108.625 108.800 0.075 0.000 2.685 187 G HA2 -0.397 3.564 3.960 0.001 0.000 0.329 187 G HA3 -0.397 3.564 3.960 0.001 0.000 0.329 187 G C 1.670 176.601 174.900 0.051 0.000 1.271 187 G CA 2.543 47.664 45.100 0.036 0.000 1.003 187 G HN 1.525 nan 8.290 nan 0.000 0.549 188 C N 0.337 119.562 119.300 -0.125 0.000 2.385 188 C HA -0.084 4.376 4.460 0.001 0.000 0.275 188 C C 2.630 177.718 174.990 0.165 0.000 1.207 188 C CA 1.823 60.649 59.018 -0.320 0.000 1.760 188 C CB -1.464 25.564 27.740 -1.187 0.000 2.051 188 C HN 0.678 nan 8.230 nan 0.000 0.467 189 D N -1.011 119.576 120.400 0.313 0.000 2.104 189 D HA -0.151 4.490 4.640 0.001 0.000 0.194 189 D C 1.725 178.248 176.300 0.372 0.000 0.994 189 D CA 1.581 55.887 54.000 0.510 0.000 0.830 189 D CB -0.640 40.385 40.800 0.375 0.000 0.959 189 D HN 0.702 nan 8.370 nan 0.000 0.452 190 Y N 1.452 121.835 120.300 0.138 0.000 2.163 190 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 190 Y C 2.133 178.085 175.900 0.087 0.000 1.136 190 Y CA 1.108 59.252 58.100 0.073 0.000 1.147 190 Y CB -0.272 38.222 38.460 0.057 0.000 0.987 190 Y HN -0.166 nan 8.280 nan 0.000 0.509 191 I N 0.169 120.763 120.570 0.041 0.000 2.118 191 I HA -0.336 3.834 4.170 0.001 0.000 0.241 191 I C 2.449 178.537 176.117 -0.049 0.000 1.070 191 I CA 1.748 63.006 61.300 -0.069 0.000 1.327 191 I CB -1.723 36.319 38.000 0.070 0.000 1.034 191 I HN 0.373 nan 8.210 nan 0.000 0.405 192 F N 1.744 121.697 119.950 0.006 0.000 2.075 192 F HA -0.242 4.285 4.527 0.001 0.000 0.297 192 F C 2.757 178.465 175.800 -0.154 0.000 1.113 192 F CA 2.052 60.054 58.000 0.004 0.000 1.218 192 F CB -0.254 38.845 39.000 0.164 0.000 0.984 192 F HN -0.040 nan 8.300 nan 0.000 0.472 193 S N 0.750 116.490 115.700 0.068 0.000 2.419 193 S HA -0.181 4.289 4.470 0.001 0.000 0.235 193 S C 1.764 176.045 174.600 -0.531 0.000 1.019 193 S CA 1.266 59.271 58.200 -0.324 0.000 0.982 193 S CB -0.577 62.234 63.200 -0.648 0.000 0.789 193 S HN 0.411 nan 8.310 nan 0.000 0.490 194 L N 1.778 122.728 121.223 -0.455 0.000 2.007 194 L HA 0.081 4.421 4.340 0.001 0.000 0.205 194 L C 1.932 178.635 176.870 -0.278 0.000 1.073 194 L CA 1.584 56.193 54.840 -0.384 0.000 0.744 194 L CB -0.637 41.110 42.059 -0.520 0.000 0.898 194 L HN 0.246 nan 8.230 nan 0.000 0.435 195 L N -0.659 120.424 121.223 -0.234 0.000 2.129 195 L HA -0.227 4.114 4.340 0.001 0.000 0.212 195 L C 2.347 179.136 176.870 -0.134 0.000 1.087 195 L CA 1.894 56.654 54.840 -0.134 0.000 0.757 195 L CB -1.171 40.766 42.059 -0.202 0.000 0.896 195 L HN 0.576 nan 8.230 nan 0.000 0.434 196 T N -4.818 109.560 114.554 -0.293 0.000 3.033 196 T HA 0.038 4.388 4.350 0.001 0.000 0.248 196 T C 1.854 176.546 174.700 -0.014 0.000 1.040 196 T CA 0.528 62.496 62.100 -0.220 0.000 1.133 196 T CB -0.497 68.118 68.868 -0.422 0.000 0.895 196 T HN 0.293 nan 8.240 nan 0.000 0.465 197 G N 0.342 109.146 108.800 0.008 0.000 2.601 197 G HA2 -0.067 3.893 3.960 0.001 0.000 0.214 197 G HA3 -0.067 3.893 3.960 0.001 0.000 0.214 197 G C -0.089 174.858 174.900 0.077 0.000 1.132 197 G CA -0.129 45.104 45.100 0.221 0.000 0.761 197 G HN 0.636 nan 8.290 nan 0.000 0.550 198 Y N 2.325 122.661 120.300 0.060 0.000 2.624 198 Y HA 0.210 4.761 4.550 0.001 0.000 0.354 198 Y C -1.188 174.763 175.900 0.086 0.000 1.051 198 Y CA -2.061 56.071 58.100 0.054 0.000 1.377 198 Y CB 0.488 38.942 38.460 -0.009 0.000 1.168 198 Y HN 0.102 nan 8.280 nan 0.000 0.525 199 P HA 0.030 nan 4.420 nan 0.000 0.274 199 P C -0.194 177.221 177.300 0.192 0.000 1.256 199 P CA -0.247 62.973 63.100 0.199 0.000 0.795 199 P CB 1.420 33.235 31.700 0.191 0.000 1.038 200 D N -0.431 120.051 120.400 0.137 0.000 2.289 200 D HA 0.003 4.644 4.640 0.001 0.000 0.207 200 D C 0.128 176.485 176.300 0.095 0.000 0.966 200 D CA 1.178 55.248 54.000 0.116 0.000 0.868 200 D CB 0.696 41.550 40.800 0.090 0.000 0.943 200 D HN 0.508 nan 8.370 nan 0.000 0.514 201 E N 0.949 121.197 120.200 0.080 0.000 2.290 201 E HA 0.236 4.587 4.350 0.001 0.000 0.274 201 E C -2.545 174.053 176.600 -0.004 0.000 0.889 201 E CA -1.736 54.689 56.400 0.041 0.000 0.760 201 E CB 3.045 32.754 29.700 0.016 0.000 1.206 201 E HN -0.092 nan 8.360 nan 0.000 0.419 202 P HA 0.110 nan 4.420 nan 0.000 0.268 202 P C -2.422 174.695 177.300 -0.304 0.000 1.205 202 P CA -1.040 61.885 63.100 -0.293 0.000 0.771 202 P CB -0.245 31.318 31.700 -0.228 0.000 0.858 203 P HA -0.053 nan 4.420 nan 0.000 0.267 203 P C -0.043 177.149 177.300 -0.180 0.000 1.195 203 P CA 0.154 63.103 63.100 -0.251 0.000 0.773 203 P CB 0.195 31.735 31.700 -0.268 0.000 0.837 204 A N 1.716 124.473 122.820 -0.104 0.000 2.565 204 A HA 0.365 4.686 4.320 0.001 0.000 0.237 204 A C 1.554 179.096 177.584 -0.070 0.000 1.053 204 A CA 0.810 52.804 52.037 -0.071 0.000 0.755 204 A CB -1.361 17.612 19.000 -0.045 0.000 0.980 204 A HN 0.970 nan 8.150 nan 0.000 0.506 205 G N 0.835 109.603 108.800 -0.054 0.000 2.176 205 G HA2 -0.173 3.788 3.960 0.001 0.000 0.253 205 G HA3 -0.173 3.788 3.960 0.001 0.000 0.253 205 G C 0.230 175.105 174.900 -0.041 0.000 0.979 205 G CA 0.129 45.205 45.100 -0.040 0.000 0.641 205 G HN 1.466 nan 8.290 nan 0.000 0.530 206 V N 1.932 121.803 119.914 -0.071 0.000 2.372 206 V HA 0.585 4.706 4.120 0.001 0.000 0.261 206 V C 1.040 177.126 176.094 -0.015 0.000 1.055 206 V CA 0.125 62.391 62.300 -0.057 0.000 0.930 206 V CB 0.907 32.639 31.823 -0.151 0.000 1.031 206 V HN 1.049 nan 8.190 nan 0.000 0.479 207 A N 6.867 129.695 122.820 0.012 0.000 2.457 207 A HA 0.490 4.810 4.320 0.001 0.000 0.298 207 A C -0.495 177.119 177.584 0.050 0.000 1.288 207 A CA -0.138 51.914 52.037 0.025 0.000 0.956 207 A CB -0.236 18.778 19.000 0.024 0.000 1.135 207 A HN 0.687 nan 8.150 nan 0.000 0.535 208 L N 5.411 126.667 121.223 0.055 0.000 2.264 208 L HA 0.474 4.815 4.340 0.001 0.000 0.289 208 L C -2.093 174.817 176.870 0.067 0.000 1.044 208 L CA -1.656 53.234 54.840 0.084 0.000 0.807 208 L CB 1.012 43.133 42.059 0.103 0.000 1.192 208 L HN 0.428 nan 8.230 nan 0.000 0.425 209 P HA 0.116 nan 4.420 nan 0.000 0.264 209 P C -2.502 174.828 177.300 0.050 0.000 1.183 209 P CA -0.627 62.506 63.100 0.055 0.000 0.763 209 P CB -0.113 31.622 31.700 0.059 0.000 0.807 210 P HA 0.076 nan 4.420 nan 0.000 0.265 210 P C 0.948 178.267 177.300 0.031 0.000 1.193 210 P CA 1.173 64.292 63.100 0.032 0.000 0.765 210 P CB 0.288 32.002 31.700 0.024 0.000 0.823 211 G N 1.323 110.141 108.800 0.030 0.000 2.176 211 G HA2 -0.213 3.747 3.960 0.001 0.000 0.253 211 G HA3 -0.213 3.747 3.960 0.001 0.000 0.253 211 G C 0.386 175.305 174.900 0.032 0.000 0.979 211 G CA 0.044 45.159 45.100 0.025 0.000 0.641 211 G HN 0.577 nan 8.290 nan 0.000 0.530 212 S N 0.450 116.179 115.700 0.048 0.000 2.681 212 S HA 0.763 5.233 4.470 0.001 0.000 0.299 212 S C -0.149 174.504 174.600 0.087 0.000 1.113 212 S CA -0.755 57.482 58.200 0.062 0.000 1.013 212 S CB 1.355 64.601 63.200 0.077 0.000 1.076 212 S HN 0.449 nan 8.310 nan 0.000 0.534 213 N N 0.460 119.226 118.700 0.110 0.000 2.242 213 N HA 0.244 4.985 4.740 0.001 0.000 0.292 213 N C -1.795 173.840 175.510 0.209 0.000 1.125 213 N CA -0.483 52.671 53.050 0.173 0.000 0.783 213 N CB 1.880 40.484 38.487 0.194 0.000 1.558 213 N HN 0.604 nan 8.380 nan 0.000 0.472 214 Y N 1.570 121.953 120.300 0.137 0.000 2.313 214 Y HA 0.298 4.849 4.550 0.001 0.000 0.332 214 Y C -0.407 175.541 175.900 0.079 0.000 1.071 214 Y CA -0.067 58.094 58.100 0.102 0.000 1.169 214 Y CB 0.605 39.110 38.460 0.076 0.000 1.192 214 Y HN 0.452 nan 8.280 nan 0.000 0.487 215 N N 7.927 126.217 118.700 -0.683 0.000 2.397 215 N HA 0.274 5.015 4.740 0.001 0.000 0.291 215 N C -2.521 172.500 175.510 -0.815 0.000 1.065 215 N CA -2.021 50.661 53.050 -0.613 0.000 0.884 215 N CB 2.792 40.907 38.487 -0.620 0.000 1.551 215 N HN 0.358 nan 8.380 nan 0.000 0.487 216 P HA -0.054 nan 4.420 nan 0.000 0.220 216 P C 0.847 177.965 177.300 -0.303 0.000 1.152 216 P CA 1.110 63.931 63.100 -0.465 0.000 0.812 216 P CB 0.217 31.722 31.700 -0.325 0.000 0.792 217 Y N -1.404 118.871 120.300 -0.042 0.000 2.509 217 Y HA 0.025 4.576 4.550 0.001 0.000 0.293 217 Y C 1.454 177.473 175.900 0.198 0.000 1.133 217 Y CA -0.106 58.040 58.100 0.077 0.000 1.283 217 Y CB -0.718 37.765 38.460 0.038 0.000 1.001 217 Y HN -0.132 nan 8.280 nan 0.000 0.555 218 F N 2.862 122.857 119.950 0.075 0.000 2.427 218 F HA 0.355 4.882 4.527 0.001 0.000 0.352 218 F C -2.421 173.406 175.800 0.045 0.000 1.100 218 F CA -4.116 53.944 58.000 0.101 0.000 1.191 218 F CB 0.602 39.592 39.000 -0.016 0.000 1.128 218 F HN -0.250 nan 8.300 nan 0.000 0.533 219 P HA 0.186 nan 4.420 nan 0.000 0.263 219 P C 0.392 177.491 177.300 -0.335 0.000 1.195 219 P CA 1.427 64.299 63.100 -0.379 0.000 0.762 219 P CB 0.536 31.982 31.700 -0.423 0.000 0.799 220 G N 3.012 111.748 108.800 -0.108 0.000 2.225 220 G HA2 -0.204 3.757 3.960 0.001 0.000 0.254 220 G HA3 -0.204 3.757 3.960 0.001 0.000 0.254 220 G C 1.066 176.014 174.900 0.079 0.000 0.988 220 G CA 0.336 45.431 45.100 -0.008 0.000 0.625 220 G HN 0.976 nan 8.290 nan 0.000 0.527 221 G N -0.886 107.948 108.800 0.057 0.000 2.412 221 G HA2 -0.118 3.842 3.960 0.001 0.000 0.252 221 G HA3 -0.118 3.842 3.960 0.001 0.000 0.252 221 G C 0.788 175.701 174.900 0.022 0.000 1.038 221 G CA 1.662 46.713 45.100 -0.082 0.000 0.628 221 G HN 2.249 nan 8.290 nan 0.000 0.531 222 S N 0.748 116.577 115.700 0.215 0.000 2.464 222 S HA 0.665 5.135 4.470 0.001 0.000 0.313 222 S C 0.097 174.803 174.600 0.177 0.000 1.078 222 S CA -0.544 57.770 58.200 0.191 0.000 1.096 222 S CB -0.020 63.283 63.200 0.173 0.000 1.032 222 S HN 0.614 nan 8.310 nan 0.000 0.498 223 I N 4.491 125.013 120.570 -0.080 0.000 2.437 223 I HA 0.531 4.701 4.170 0.001 0.000 0.298 223 I C 1.012 177.028 176.117 -0.169 0.000 0.984 223 I CA -0.615 60.401 61.300 -0.474 0.000 1.214 223 I CB 1.621 39.099 38.000 -0.869 0.000 1.365 223 I HN 0.679 nan 8.210 nan 0.000 0.469 224 A N 7.389 130.123 122.820 -0.144 0.000 2.119 224 A HA 0.055 4.376 4.320 0.001 0.000 0.216 224 A C 1.031 178.597 177.584 -0.030 0.000 1.152 224 A CA 0.397 52.407 52.037 -0.044 0.000 0.708 224 A CB -0.126 18.862 19.000 -0.020 0.000 0.805 224 A HN 0.750 nan 8.150 nan 0.000 0.460 225 M N 0.698 120.272 119.600 -0.043 0.000 2.216 225 M HA 0.542 5.023 4.480 0.001 0.000 0.356 225 M C -0.062 176.261 176.300 0.037 0.000 1.205 225 M CA -0.325 54.982 55.300 0.011 0.000 1.122 225 M CB 1.055 33.687 32.600 0.054 0.000 1.571 225 M HN 0.260 nan 8.290 nan 0.000 0.464 226 A N 4.746 127.524 122.820 -0.069 0.000 2.256 226 A HA 0.529 4.850 4.320 0.001 0.000 0.318 226 A C -0.392 176.825 177.584 -0.612 0.000 1.103 226 A CA -0.817 51.072 52.037 -0.248 0.000 0.860 226 A CB 0.619 19.539 19.000 -0.133 0.000 1.182 226 A HN 0.944 nan 8.150 nan 0.000 0.501 227 R N -0.253 119.636 120.500 -1.018 0.000 2.522 227 R HA 0.233 4.574 4.340 0.001 0.000 0.284 227 R C 0.517 176.493 176.300 -0.540 0.000 1.032 227 R CA 0.778 56.240 56.100 -1.064 0.000 1.049 227 R CB 0.359 30.130 30.300 -0.881 0.000 0.956 227 R HN 0.837 nan 8.270 nan 0.000 0.422 228 V N 2.801 122.423 119.914 -0.487 0.000 3.562 228 V HA 0.269 4.390 4.120 0.001 0.000 0.270 228 V C 0.196 176.059 176.094 -0.384 0.000 1.418 228 V CA -0.127 62.003 62.300 -0.283 0.000 1.033 228 V CB 0.228 31.978 31.823 -0.123 0.000 0.820 228 V HN 0.492 nan 8.190 nan 0.000 0.441 229 L N 2.085 122.964 121.223 -0.573 0.000 2.255 229 L HA 0.621 4.962 4.340 0.001 0.000 0.289 229 L C -0.905 175.550 176.870 -0.692 0.000 1.046 229 L CA -0.063 54.505 54.840 -0.453 0.000 0.816 229 L CB 0.801 42.691 42.059 -0.280 0.000 1.197 229 L HN 0.179 nan 8.230 nan 0.000 0.427 230 F N 0.117 120.024 119.950 -0.072 0.000 2.588 230 F HA 0.294 4.822 4.527 0.001 0.000 0.314 230 F C 0.263 176.023 175.800 -0.066 0.000 1.069 230 F CA -1.118 56.844 58.000 -0.063 0.000 0.931 230 F CB 1.591 40.554 39.000 -0.062 0.000 1.260 230 F HN 0.398 nan 8.300 nan 0.000 0.465 231 D N 1.723 122.211 120.400 0.147 0.000 2.488 231 D HA 0.043 4.684 4.640 0.001 0.000 0.238 231 D C 0.031 176.342 176.300 0.019 0.000 1.138 231 D CA 1.178 55.209 54.000 0.051 0.000 0.873 231 D CB 0.208 41.035 40.800 0.045 0.000 1.183 231 D HN 0.490 nan 8.370 nan 0.000 0.458 232 D N 0.765 121.146 120.400 -0.030 0.000 3.059 232 D HA -0.254 4.387 4.640 0.001 0.000 0.213 232 D C 1.279 177.540 176.300 -0.066 0.000 1.144 232 D CA 0.880 54.846 54.000 -0.057 0.000 0.975 232 D CB -0.919 39.861 40.800 -0.033 0.000 1.125 232 D HN 0.664 nan 8.370 nan 0.000 0.412 233 M N -1.610 117.962 119.600 -0.047 0.000 2.748 233 M HA 0.114 4.594 4.480 0.001 0.000 0.241 233 M C -0.023 176.225 176.300 -0.087 0.000 1.080 233 M CA 0.826 56.103 55.300 -0.039 0.000 1.068 233 M CB 0.357 32.968 32.600 0.019 0.000 1.536 233 M HN -0.138 nan 8.290 nan 0.000 0.540 234 V N 0.398 120.221 119.914 -0.152 0.000 2.932 234 V HA 0.299 4.420 4.120 0.001 0.000 0.307 234 V C -1.153 174.807 176.094 -0.224 0.000 1.147 234 V CA -0.710 61.471 62.300 -0.199 0.000 0.951 234 V CB 2.373 34.015 31.823 -0.301 0.000 1.031 234 V HN 0.246 nan 8.190 nan 0.000 0.426 235 E N 2.878 123.003 120.200 -0.124 0.000 2.103 235 E HA 0.360 4.711 4.350 0.001 0.000 0.254 235 E C -1.119 175.504 176.600 0.037 0.000 0.940 235 E CA -0.435 55.930 56.400 -0.057 0.000 0.771 235 E CB 0.597 30.287 29.700 -0.016 0.000 1.153 235 E HN 0.654 nan 8.360 nan 0.000 0.428 236 Y N 2.669 122.973 120.300 0.006 0.000 2.745 236 Y HA -0.125 4.426 4.550 0.001 0.000 0.335 236 Y C 1.804 177.710 175.900 0.010 0.000 1.212 236 Y CA -0.075 58.030 58.100 0.008 0.000 1.535 236 Y CB 0.600 39.064 38.460 0.008 0.000 1.220 236 Y HN 0.668 nan 8.280 nan 0.000 0.531 237 E N 2.911 123.226 120.200 0.192 0.000 2.171 237 E HA -0.294 4.056 4.350 0.001 0.000 0.197 237 E C 1.178 177.816 176.600 0.064 0.000 0.997 237 E CA 1.660 58.120 56.400 0.100 0.000 0.810 237 E CB 0.027 29.777 29.700 0.084 0.000 0.738 237 E HN 0.878 nan 8.360 nan 0.000 0.467 238 D N -1.505 118.923 120.400 0.046 0.000 2.340 238 D HA 0.013 4.653 4.640 0.001 0.000 0.220 238 D C 1.318 177.638 176.300 0.033 0.000 1.039 238 D CA 0.913 54.919 54.000 0.010 0.000 0.866 238 D CB 0.540 41.312 40.800 -0.047 0.000 0.913 238 D HN 0.375 nan 8.370 nan 0.000 0.523 239 G N 0.335 109.180 108.800 0.076 0.000 2.317 239 G HA2 -0.290 3.670 3.960 0.001 0.000 0.227 239 G HA3 -0.290 3.670 3.960 0.001 0.000 0.227 239 G C 0.593 175.556 174.900 0.105 0.000 1.042 239 G CA 0.208 45.353 45.100 0.075 0.000 0.623 239 G HN 0.447 nan 8.290 nan 0.000 0.509 240 T N 4.323 118.946 114.554 0.115 0.000 2.830 240 T HA 0.347 4.697 4.350 0.001 0.000 0.282 240 T C -2.108 172.727 174.700 0.224 0.000 1.024 240 T CA 0.624 62.814 62.100 0.150 0.000 1.144 240 T CB 0.770 69.707 68.868 0.115 0.000 1.035 240 T HN 0.243 nan 8.240 nan 0.000 0.507 241 P HA 0.225 nan 4.420 nan 0.000 0.264 241 P C -0.502 176.862 177.300 0.107 0.000 1.229 241 P CA -0.182 62.974 63.100 0.094 0.000 0.780 241 P CB 0.253 31.991 31.700 0.063 0.000 0.808 242 A N 3.534 126.357 122.820 0.005 0.000 3.048 242 A HA 0.230 4.551 4.320 0.001 0.000 0.264 242 A C 0.889 178.428 177.584 -0.075 0.000 1.796 242 A CA -0.115 51.832 52.037 -0.149 0.000 1.445 242 A CB -1.213 17.491 19.000 -0.492 0.000 1.074 242 A HN 0.517 nan 8.150 nan 0.000 0.621 243 T N -2.195 112.363 114.554 0.006 0.000 2.868 243 T HA 0.226 4.577 4.350 0.001 0.000 0.292 243 T C 1.438 176.133 174.700 -0.009 0.000 1.028 243 T CA 0.336 62.440 62.100 0.006 0.000 1.059 243 T CB 1.055 69.940 68.868 0.027 0.000 0.991 243 T HN 0.576 nan 8.240 nan 0.000 0.531 244 T N 0.350 114.891 114.554 -0.022 0.000 2.737 244 T HA -0.204 4.147 4.350 0.001 0.000 0.269 244 T C 2.025 176.676 174.700 -0.082 0.000 1.040 244 T CA 2.205 64.265 62.100 -0.067 0.000 1.142 244 T CB -1.036 67.777 68.868 -0.093 0.000 0.861 244 T HN 0.842 nan 8.240 nan 0.000 0.456 245 S N -0.246 115.427 115.700 -0.045 0.000 2.470 245 S HA 0.001 4.472 4.470 0.001 0.000 0.225 245 S C 2.114 176.763 174.600 0.083 0.000 1.006 245 S CA 0.891 59.071 58.200 -0.033 0.000 0.934 245 S CB -0.378 62.848 63.200 0.042 0.000 0.778 245 S HN 0.581 nan 8.310 nan 0.000 0.517 246 Q N 1.358 121.207 119.800 0.082 0.000 2.137 246 Q HA 0.190 4.531 4.340 0.001 0.000 0.198 246 Q C 2.021 178.139 176.000 0.197 0.000 0.960 246 Q CA 1.500 57.386 55.803 0.138 0.000 0.847 246 Q CB -0.525 28.305 28.738 0.152 0.000 0.915 246 Q HN 0.644 nan 8.270 nan 0.000 0.448 247 M N -0.654 119.032 119.600 0.142 0.000 2.156 247 M HA -0.028 4.453 4.480 0.001 0.000 0.264 247 M C 2.179 178.560 176.300 0.135 0.000 1.067 247 M CA 1.295 56.692 55.300 0.162 0.000 1.131 247 M CB -0.369 32.238 32.600 0.012 0.000 1.368 247 M HN 0.335 nan 8.290 nan 0.000 0.416 248 A N 0.741 123.587 122.820 0.043 0.000 1.883 248 A HA -0.222 4.099 4.320 0.001 0.000 0.217 248 A C 2.234 179.982 177.584 0.273 0.000 1.186 248 A CA 1.974 54.012 52.037 0.002 0.000 0.624 248 A CB -0.762 18.007 19.000 -0.384 0.000 0.822 248 A HN 0.406 nan 8.150 nan 0.000 0.444 249 K N -0.514 120.112 120.400 0.377 0.000 2.063 249 K HA -0.215 4.105 4.320 0.001 0.000 0.208 249 K C 1.312 178.136 176.600 0.373 0.000 1.048 249 K CA 1.889 58.417 56.287 0.403 0.000 0.928 249 K CB -0.354 32.228 32.500 0.136 0.000 0.713 249 K HN 0.444 nan 8.250 nan 0.000 0.442 250 D N 0.428 120.983 120.400 0.258 0.000 2.117 250 D HA -0.128 4.512 4.640 0.001 0.000 0.198 250 D C 2.041 178.475 176.300 0.224 0.000 0.982 250 D CA 1.484 55.605 54.000 0.202 0.000 0.828 250 D CB -0.148 40.735 40.800 0.139 0.000 0.967 250 D HN 0.178 nan 8.370 nan 0.000 0.464 251 V N 0.314 120.369 119.914 0.236 0.000 2.307 251 V HA -0.195 3.926 4.120 0.001 0.000 0.245 251 V C 2.437 178.690 176.094 0.265 0.000 1.045 251 V CA 1.833 64.292 62.300 0.265 0.000 1.024 251 V CB -1.539 30.418 31.823 0.224 0.000 0.651 251 V HN 0.052 nan 8.190 nan 0.000 0.449 252 T N 0.655 115.355 114.554 0.242 0.000 2.721 252 T HA -0.225 4.126 4.350 0.001 0.000 0.268 252 T C 1.910 176.630 174.700 0.034 0.000 1.038 252 T CA 2.413 64.613 62.100 0.167 0.000 1.145 252 T CB -0.625 68.447 68.868 0.341 0.000 0.858 252 T HN 0.671 nan 8.240 nan 0.000 0.459 253 T N 1.404 116.044 114.554 0.143 0.000 2.904 253 T HA 0.025 4.376 4.350 0.001 0.000 0.267 253 T C 1.518 176.093 174.700 -0.209 0.000 1.059 253 T CA 0.726 62.811 62.100 -0.026 0.000 1.137 253 T CB -0.375 68.592 68.868 0.165 0.000 0.879 253 T HN 0.454 nan 8.240 nan 0.000 0.467 254 F N 1.865 121.731 119.950 -0.139 0.000 2.163 254 F HA 0.146 4.674 4.527 0.001 0.000 0.297 254 F C 1.786 177.563 175.800 -0.037 0.000 1.094 254 F CA 0.831 58.781 58.000 -0.083 0.000 1.290 254 F CB -0.490 38.523 39.000 0.021 0.000 1.017 254 F HN 0.007 nan 8.300 nan 0.000 0.483 255 L N 0.264 121.377 121.223 -0.183 0.000 2.141 255 L HA -0.220 4.121 4.340 0.001 0.000 0.209 255 L C 2.226 178.897 176.870 -0.333 0.000 1.094 255 L CA 1.775 56.423 54.840 -0.319 0.000 0.763 255 L CB -1.014 40.972 42.059 -0.122 0.000 0.908 255 L HN 0.350 nan 8.230 nan 0.000 0.437 256 N N -0.493 118.006 118.700 -0.336 0.000 2.106 256 N HA -0.248 4.493 4.740 0.001 0.000 0.188 256 N C 1.904 177.214 175.510 -0.333 0.000 1.029 256 N CA 1.141 53.986 53.050 -0.342 0.000 0.848 256 N CB -0.158 38.044 38.487 -0.475 0.000 1.007 256 N HN 0.316 nan 8.380 nan 0.000 0.423 257 W N 1.623 122.451 121.300 -0.787 0.000 2.333 257 W HA -0.223 4.438 4.660 0.001 0.000 0.316 257 W C 2.293 178.604 176.519 -0.347 0.000 1.215 257 W CA 1.145 58.163 57.345 -0.544 0.000 1.278 257 W CB -0.883 28.186 29.460 -0.651 0.000 1.154 257 W HN 0.097 nan 8.180 nan 0.000 0.486 258 C N 0.906 119.838 119.300 -0.614 0.000 2.385 258 C HA -0.252 4.208 4.460 0.001 0.000 0.275 258 C C 3.055 177.665 174.990 -0.634 0.000 1.207 258 C CA 2.129 60.651 59.018 -0.827 0.000 1.760 258 C CB -1.801 25.509 27.740 -0.717 0.000 2.051 258 C HN 0.555 nan 8.230 nan 0.000 0.467 259 A N -0.396 122.164 122.820 -0.434 0.000 1.898 259 A HA -0.052 4.268 4.320 0.001 0.000 0.214 259 A C 1.345 178.771 177.584 -0.263 0.000 1.183 259 A CA 1.019 52.878 52.037 -0.297 0.000 0.622 259 A CB -0.247 18.628 19.000 -0.208 0.000 0.824 259 A HN 0.740 nan 8.150 nan 0.000 0.444 260 E N -0.094 119.975 120.200 -0.218 0.000 3.312 260 E HA 0.129 4.479 4.350 0.001 0.000 0.215 260 E C -2.023 174.504 176.600 -0.122 0.000 1.160 260 E CA -1.703 54.627 56.400 -0.117 0.000 1.267 260 E CB 0.795 30.510 29.700 0.025 0.000 1.361 260 E HN 0.439 nan 8.360 nan 0.000 0.433 261 P HA -0.242 nan 4.420 nan 0.000 0.221 261 P C 1.197 178.460 177.300 -0.062 0.000 1.145 261 P CA 1.207 64.035 63.100 -0.453 0.000 0.795 261 P CB 0.382 31.663 31.700 -0.697 0.000 0.775 262 E N -0.003 120.160 120.200 -0.063 0.000 2.208 262 E HA -0.233 4.117 4.350 0.001 0.000 0.193 262 E C 1.843 178.449 176.600 0.010 0.000 0.988 262 E CA 0.647 57.035 56.400 -0.019 0.000 0.828 262 E CB -1.559 28.106 29.700 -0.059 0.000 0.763 262 E HN 0.326 nan 8.360 nan 0.000 0.478 263 H N 2.422 121.428 119.070 -0.107 0.000 1.885 263 H HA -0.270 4.287 4.556 0.001 0.000 0.178 263 H C 1.117 176.331 175.328 -0.190 0.000 1.138 263 H CA 3.065 58.972 56.048 -0.235 0.000 1.658 263 H CB -0.505 28.919 29.762 -0.564 0.000 1.994 263 H HN 0.208 nan 8.280 nan 0.000 0.856 264 D N 0.063 120.557 120.400 0.156 0.000 2.126 264 D HA -0.165 4.476 4.640 0.001 0.000 0.190 264 D C 2.349 178.669 176.300 0.032 0.000 1.001 264 D CA 1.842 55.931 54.000 0.148 0.000 0.841 264 D CB -0.575 40.381 40.800 0.260 0.000 0.949 264 D HN 0.498 nan 8.370 nan 0.000 0.446 265 E N 0.499 120.724 120.200 0.042 0.000 2.106 265 E HA -0.150 4.200 4.350 0.001 0.000 0.192 265 E C 2.013 178.590 176.600 -0.040 0.000 0.984 265 E CA 1.051 57.458 56.400 0.013 0.000 0.806 265 E CB -0.084 29.634 29.700 0.031 0.000 0.750 265 E HN 0.218 nan 8.360 nan 0.000 0.458 266 R N 0.440 120.891 120.500 -0.081 0.000 2.091 266 R HA -0.135 4.206 4.340 0.001 0.000 0.238 266 R C 2.065 178.278 176.300 -0.144 0.000 1.136 266 R CA 1.808 57.837 56.100 -0.118 0.000 0.959 266 R CB -0.103 30.102 30.300 -0.158 0.000 0.856 266 R HN 0.032 nan 8.270 nan 0.000 0.437 267 K N -0.165 120.120 120.400 -0.191 0.000 2.148 267 K HA -0.109 4.212 4.320 0.001 0.000 0.204 267 K C 2.283 178.820 176.600 -0.105 0.000 1.050 267 K CA 1.133 57.305 56.287 -0.192 0.000 0.942 267 K CB -0.058 32.293 32.500 -0.249 0.000 0.724 267 K HN 0.172 nan 8.250 nan 0.000 0.446 268 R N 0.906 121.373 120.500 -0.055 0.000 2.119 268 R HA -0.001 4.340 4.340 0.001 0.000 0.222 268 R C 2.006 178.294 176.300 -0.020 0.000 1.088 268 R CA 0.721 56.812 56.100 -0.014 0.000 0.984 268 R CB 0.032 30.338 30.300 0.011 0.000 0.884 268 R HN 0.136 nan 8.270 nan 0.000 0.447 269 L N -0.603 120.599 121.223 -0.036 0.000 2.217 269 L HA 0.029 4.370 4.340 0.001 0.000 0.211 269 L C 2.405 179.248 176.870 -0.044 0.000 1.107 269 L CA 0.964 55.785 54.840 -0.033 0.000 0.783 269 L CB -0.457 41.582 42.059 -0.034 0.000 0.919 269 L HN 0.376 nan 8.230 nan 0.000 0.442 270 G N 0.273 109.031 108.800 -0.070 0.000 2.408 270 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 270 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 270 G C 1.560 176.418 174.900 -0.070 0.000 1.150 270 G CA 0.342 45.391 45.100 -0.086 0.000 0.776 270 G HN 0.160 nan 8.290 nan 0.000 0.542 271 L N 0.682 121.873 121.223 -0.054 0.000 2.017 271 L HA 0.070 4.410 4.340 0.001 0.000 0.208 271 L C 2.767 179.643 176.870 0.009 0.000 1.073 271 L CA 1.867 56.700 54.840 -0.011 0.000 0.745 271 L CB -0.464 41.623 42.059 0.045 0.000 0.894 271 L HN 0.133 nan 8.230 nan 0.000 0.432 272 K N -1.490 118.913 120.400 0.005 0.000 2.152 272 K HA -0.139 4.182 4.320 0.001 0.000 0.206 272 K C 1.811 178.412 176.600 0.001 0.000 1.048 272 K CA 1.776 58.068 56.287 0.007 0.000 0.933 272 K CB -0.347 32.155 32.500 0.003 0.000 0.721 272 K HN 0.427 nan 8.250 nan 0.000 0.447 273 T N 0.822 115.369 114.554 -0.012 0.000 2.735 273 T HA -0.077 4.274 4.350 0.001 0.000 0.256 273 T C 2.095 176.789 174.700 -0.011 0.000 1.042 273 T CA 1.061 63.152 62.100 -0.015 0.000 1.147 273 T CB -0.239 68.611 68.868 -0.030 0.000 0.865 273 T HN -0.078 nan 8.240 nan 0.000 0.421 274 V N 1.793 121.697 119.914 -0.018 0.000 2.332 274 V HA -0.172 3.949 4.120 0.001 0.000 0.248 274 V C 2.432 178.535 176.094 0.015 0.000 1.055 274 V CA 1.525 63.818 62.300 -0.011 0.000 1.038 274 V CB -0.784 31.026 31.823 -0.023 0.000 0.651 274 V HN 0.463 nan 8.190 nan 0.000 0.450 275 I N -0.364 120.220 120.570 0.024 0.000 2.142 275 I HA -0.268 3.903 4.170 0.001 0.000 0.240 275 I C 2.308 178.445 176.117 0.033 0.000 1.078 275 I CA 1.954 63.276 61.300 0.035 0.000 1.343 275 I CB -0.386 37.637 38.000 0.038 0.000 1.046 275 I HN 0.222 nan 8.210 nan 0.000 0.405 276 I N 0.347 120.932 120.570 0.025 0.000 2.252 276 I HA -0.278 3.893 4.170 0.001 0.000 0.245 276 I C 2.458 178.596 176.117 0.035 0.000 1.102 276 I CA 1.385 62.699 61.300 0.025 0.000 1.385 276 I CB -0.240 37.769 38.000 0.016 0.000 1.064 276 I HN 0.214 nan 8.210 nan 0.000 0.414 277 L N -0.270 120.971 121.223 0.030 0.000 2.141 277 L HA -0.150 4.190 4.340 0.001 0.000 0.209 277 L C 2.605 179.521 176.870 0.076 0.000 1.094 277 L CA 0.993 55.856 54.840 0.038 0.000 0.763 277 L CB -0.305 41.758 42.059 0.007 0.000 0.908 277 L HN 0.167 nan 8.230 nan 0.000 0.437 278 S N -0.893 114.852 115.700 0.075 0.000 2.402 278 S HA -0.121 4.349 4.470 0.001 0.000 0.229 278 S C 2.144 176.829 174.600 0.142 0.000 1.021 278 S CA 1.287 59.560 58.200 0.123 0.000 0.974 278 S CB 0.050 63.303 63.200 0.089 0.000 0.800 278 S HN 0.389 nan 8.310 nan 0.000 0.484 279 S N 1.821 117.574 115.700 0.089 0.000 2.345 279 S HA 0.074 4.544 4.470 0.001 0.000 0.219 279 S C 1.749 176.392 174.600 0.072 0.000 1.031 279 S CA 0.560 58.798 58.200 0.062 0.000 0.984 279 S CB -0.400 62.821 63.200 0.035 0.000 0.874 279 S HN 0.234 nan 8.310 nan 0.000 0.451 280 L N 0.882 122.154 121.223 0.082 0.000 2.081 280 L HA -0.135 4.205 4.340 0.001 0.000 0.212 280 L C 2.170 179.124 176.870 0.140 0.000 1.080 280 L CA 1.847 56.740 54.840 0.088 0.000 0.754 280 L CB -1.459 40.649 42.059 0.082 0.000 0.893 280 L HN 0.387 nan 8.230 nan 0.000 0.433 281 Y N 0.103 120.419 120.300 0.027 0.000 2.133 281 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 281 Y C 2.509 178.437 175.900 0.047 0.000 1.134 281 Y CA 1.462 59.581 58.100 0.032 0.000 1.133 281 Y CB -0.443 38.031 38.460 0.022 0.000 0.987 281 Y HN 0.058 nan 8.280 nan 0.000 0.502 282 L N -0.934 120.214 121.223 -0.126 0.000 2.046 282 L HA -0.231 4.110 4.340 0.001 0.000 0.208 282 L C 2.413 179.237 176.870 -0.077 0.000 1.077 282 L CA 0.909 55.627 54.840 -0.204 0.000 0.747 282 L CB -0.749 41.274 42.059 -0.060 0.000 0.896 282 L HN 0.259 nan 8.230 nan 0.000 0.432 283 L N 0.009 121.227 121.223 -0.009 0.000 2.012 283 L HA -0.243 4.098 4.340 0.001 0.000 0.210 283 L C 2.955 179.874 176.870 0.082 0.000 1.073 283 L CA 2.238 57.097 54.840 0.032 0.000 0.748 283 L CB -0.809 41.258 42.059 0.014 0.000 0.891 283 L HN 0.421 nan 8.230 nan 0.000 0.431 284 S N -0.939 114.795 115.700 0.057 0.000 2.387 284 S HA -0.233 4.238 4.470 0.001 0.000 0.230 284 S C 2.077 176.723 174.600 0.076 0.000 1.035 284 S CA 1.637 59.887 58.200 0.083 0.000 1.014 284 S CB -1.004 62.254 63.200 0.096 0.000 0.836 284 S HN 0.454 nan 8.310 nan 0.000 0.466 285 I N -0.335 120.228 120.570 -0.012 0.000 2.142 285 I HA -0.160 4.010 4.170 0.001 0.000 0.240 285 I C 2.496 178.653 176.117 0.067 0.000 1.078 285 I CA 1.799 63.079 61.300 -0.034 0.000 1.343 285 I CB -0.509 37.396 38.000 -0.158 0.000 1.046 285 I HN 0.379 nan 8.210 nan 0.000 0.405 286 W N 1.260 122.538 121.300 -0.035 0.000 2.321 286 W HA -0.232 4.429 4.660 0.001 0.000 0.306 286 W C 2.478 179.049 176.519 0.088 0.000 1.217 286 W CA 1.820 59.175 57.345 0.017 0.000 1.257 286 W CB -0.212 29.244 29.460 -0.006 0.000 1.145 286 W HN -0.146 nan 8.180 nan 0.000 0.509 287 V N 1.001 121.186 119.914 0.451 0.000 2.343 287 V HA -0.321 3.800 4.120 0.001 0.000 0.247 287 V C 2.577 178.849 176.094 0.297 0.000 1.051 287 V CA 2.164 64.702 62.300 0.396 0.000 1.036 287 V CB -1.082 30.903 31.823 0.269 0.000 0.654 287 V HN 0.122 nan 8.190 nan 0.000 0.451 288 K N 1.026 121.551 120.400 0.208 0.000 2.032 288 K HA -0.213 4.108 4.320 0.001 0.000 0.209 288 K C 2.152 178.885 176.600 0.221 0.000 1.048 288 K CA 1.787 58.207 56.287 0.221 0.000 0.927 288 K CB -0.293 32.266 32.500 0.098 0.000 0.712 288 K HN 0.432 nan 8.250 nan 0.000 0.441 289 K N -0.409 120.019 120.400 0.047 0.000 2.057 289 K HA -0.160 4.160 4.320 0.001 0.000 0.207 289 K C 2.228 178.796 176.600 -0.054 0.000 1.049 289 K CA 1.598 57.854 56.287 -0.052 0.000 0.931 289 K CB -0.378 31.982 32.500 -0.234 0.000 0.714 289 K HN 0.147 nan 8.250 nan 0.000 0.440 290 F N 2.484 122.300 119.950 -0.223 0.000 2.095 290 F HA -0.232 4.295 4.527 0.000 0.000 0.298 290 F C 1.917 177.708 175.800 -0.015 0.000 1.104 290 F CA 1.645 59.536 58.000 -0.182 0.000 1.232 290 F CB 0.083 39.051 39.000 -0.053 0.000 0.987 290 F HN -0.131 nan 8.300 nan 0.000 0.475 291 K N -1.441 119.025 120.400 0.111 0.000 2.288 291 K HA -0.167 4.153 4.320 0.001 0.000 0.201 291 K C 1.519 178.058 176.600 -0.101 0.000 1.048 291 K CA 1.327 57.613 56.287 -0.001 0.000 0.956 291 K CB -0.345 32.234 32.500 0.130 0.000 0.746 291 K HN 0.376 nan 8.250 nan 0.000 0.461 292 W N 0.453 121.679 121.300 -0.124 0.000 3.077 292 W HA 0.176 4.838 4.660 0.004 0.000 0.266 292 W C 2.020 178.450 176.519 -0.149 0.000 1.300 292 W CA 0.205 57.484 57.345 -0.109 0.000 1.586 292 W CB 0.129 29.544 29.460 -0.074 0.000 1.103 292 W HN 0.030 nan 8.180 nan 0.000 0.652 293 A N 0.429 123.226 122.820 -0.038 0.000 1.948 293 A HA -0.170 4.151 4.320 0.001 0.000 0.220 293 A C 2.255 179.772 177.584 -0.112 0.000 1.177 293 A CA 2.142 54.110 52.037 -0.115 0.000 0.636 293 A CB -1.319 17.529 19.000 -0.254 0.000 0.815 293 A HN 0.313 nan 8.150 nan 0.000 0.449 294 G N -0.172 108.532 108.800 -0.159 0.000 2.421 294 G HA2 -0.132 3.829 3.960 0.001 0.000 0.216 294 G HA3 -0.132 3.829 3.960 0.001 0.000 0.216 294 G C 1.401 176.242 174.900 -0.098 0.000 1.171 294 G CA 1.111 46.123 45.100 -0.146 0.000 0.775 294 G HN 0.379 nan 8.290 nan 0.000 0.543 295 I N 0.810 121.333 120.570 -0.079 0.000 2.233 295 I HA -0.030 4.140 4.170 0.001 0.000 0.243 295 I C 2.529 178.693 176.117 0.078 0.000 1.093 295 I CA 0.928 62.219 61.300 -0.015 0.000 1.380 295 I CB -0.777 37.189 38.000 -0.057 0.000 1.067 295 I HN 0.105 nan 8.210 nan 0.000 0.413 296 K N 0.647 121.126 120.400 0.131 0.000 2.211 296 K HA -0.144 4.176 4.320 0.001 0.000 0.204 296 K C 1.622 178.251 176.600 0.049 0.000 1.047 296 K CA 1.762 58.117 56.287 0.113 0.000 0.935 296 K CB -0.504 32.055 32.500 0.098 0.000 0.728 296 K HN 0.504 nan 8.250 nan 0.000 0.452 297 T N -2.279 112.280 114.554 0.009 0.000 3.145 297 T HA 0.179 4.530 4.350 0.001 0.000 0.255 297 T C 0.632 175.310 174.700 -0.036 0.000 1.039 297 T CA -0.491 61.600 62.100 -0.014 0.000 0.928 297 T CB 0.231 69.079 68.868 -0.034 0.000 1.029 297 T HN -0.037 nan 8.240 nan 0.000 0.554 298 R N 1.326 121.802 120.500 -0.040 0.000 2.784 298 R HA 0.376 4.717 4.340 0.001 0.000 0.266 298 R C -0.553 175.675 176.300 -0.120 0.000 1.044 298 R CA 0.369 56.391 56.100 -0.130 0.000 1.151 298 R CB 0.350 30.574 30.300 -0.126 0.000 1.037 298 R HN 0.266 nan 8.270 nan 0.000 0.478 299 K N 2.490 122.734 120.400 -0.259 0.000 2.601 299 K HA 0.255 4.576 4.320 0.001 0.000 0.249 299 K C -1.577 174.874 176.600 -0.248 0.000 0.966 299 K CA -0.346 55.858 56.287 -0.138 0.000 0.827 299 K CB 1.261 33.719 32.500 -0.069 0.000 1.178 299 K HN 0.267 nan 8.250 nan 0.000 0.437 300 F N 2.148 122.105 119.950 0.010 0.000 2.422 300 F HA 0.499 5.026 4.527 -0.000 0.000 0.333 300 F C 0.299 176.123 175.800 0.040 0.000 1.095 300 F CA -0.948 57.063 58.000 0.019 0.000 1.038 300 F CB 1.656 40.659 39.000 0.005 0.000 1.156 300 F HN 0.116 nan 8.300 nan 0.000 0.483 301 V N 0.927 120.978 119.914 0.229 0.000 2.709 301 V HA 0.598 4.718 4.120 0.001 0.000 0.308 301 V C -1.585 174.672 176.094 0.272 0.000 1.062 301 V CA -0.882 61.535 62.300 0.195 0.000 0.901 301 V CB 1.804 33.693 31.823 0.110 0.000 1.003 301 V HN 0.583 nan 8.190 nan 0.000 0.425 302 F N 4.694 124.680 119.950 0.059 0.000 2.411 302 F HA 0.616 5.143 4.527 0.001 0.000 0.352 302 F C 0.130 175.946 175.800 0.027 0.000 1.123 302 F CA -1.235 56.791 58.000 0.042 0.000 1.044 302 F CB 1.391 40.410 39.000 0.032 0.000 1.135 302 F HN 0.679 nan 8.300 nan 0.000 0.461 303 N N 7.642 126.178 118.700 -0.275 0.000 2.776 303 N HA 0.232 4.972 4.740 0.001 0.000 0.245 303 N C -2.676 172.503 175.510 -0.552 0.000 1.121 303 N CA -1.223 51.622 53.050 -0.341 0.000 0.852 303 N CB 1.232 39.643 38.487 -0.126 0.000 1.142 303 N HN 0.300 nan 8.380 nan 0.000 0.514 304 P HA -0.004 nan 4.420 nan 0.000 0.253 304 P C -2.046 175.092 177.300 -0.270 0.000 1.159 304 P CA -0.331 62.381 63.100 -0.646 0.000 0.779 304 P CB -0.115 31.313 31.700 -0.454 0.000 0.745 305 P HA 0.169 nan 4.420 nan 0.000 0.271 305 P C -0.576 176.696 177.300 -0.047 0.000 1.216 305 P CA -0.099 62.962 63.100 -0.064 0.000 0.776 305 P CB 0.830 32.525 31.700 -0.008 0.000 0.881 306 K N 0.000 120.378 120.400 -0.037 0.000 2.780 306 K HA 0.000 4.321 4.320 0.001 0.000 0.191 306 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 306 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 306 K HN 0.000 nan 8.250 nan 0.000 0.543