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 3kea_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXDLSRINTW KSKQLKSFLS SKDTFKADVH GHSASYYAIA DNNVRLVCTL DATA SEQUENCE LNAGALKNLL ENEFPLHQAA TLEDTKIVKI LLFSGLDDSQ FDDKGNTALY DATA SEQUENCE YAVDSGNXQT VKLFVKKNWR LXFYGKTGWK TSFYHAVXLN DVSIVSYFLS DATA SEQUENCE EIPSTFDLAI LLSCIHITIK NGHVDXXILL LDYXTSTNTN NSLLFIPDIK DATA SEQUENCE LAIDNKDIEX LQALFKYDIN IYSANLENVL LDDAEIAKXI IEKHVEYKSD DATA SEQUENCE SYTKDLDIVK NNKLDEIISK NKELRLXYVN CVK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.912 174.900 0.021 0.000 0.946 0 G CA 0.000 45.105 45.100 0.009 0.000 0.502 3 L N 2.276 123.527 121.223 0.047 0.000 2.607 3 L HA 0.125 4.465 4.340 -0.000 0.000 0.228 3 L C 2.106 178.566 176.870 -0.683 0.000 1.123 3 L CA 0.429 55.171 54.840 -0.164 0.000 0.890 3 L CB -0.125 41.964 42.059 0.049 0.000 1.103 3 L HN 0.428 nan 8.230 nan 0.000 0.468 4 S N 0.169 115.394 115.700 -0.791 0.000 2.493 4 S HA -0.155 4.315 4.470 -0.000 0.000 0.243 4 S C 1.728 175.901 174.600 -0.711 0.000 0.991 4 S CA 0.747 58.186 58.200 -1.269 0.000 0.957 4 S CB -0.259 62.580 63.200 -0.602 0.000 0.756 4 S HN 0.495 nan 8.310 nan 0.000 0.521 5 R N -0.104 120.123 120.500 -0.456 0.000 2.432 5 R HA 0.472 4.811 4.340 -0.000 0.000 0.260 5 R C 1.667 177.650 176.300 -0.529 0.000 0.935 5 R CA 0.098 56.033 56.100 -0.275 0.000 1.080 5 R CB -0.290 30.004 30.300 -0.010 0.000 1.155 5 R HN 0.415 nan 8.270 nan 0.000 0.531 6 I N 1.461 121.441 120.570 -0.984 0.000 2.315 6 I HA -0.342 3.828 4.170 -0.000 0.000 0.251 6 I C 1.120 176.729 176.117 -0.847 0.000 1.125 6 I CA 1.466 61.765 61.300 -1.669 0.000 1.392 6 I CB 0.073 37.308 38.000 -1.274 0.000 1.065 6 I HN 0.252 nan 8.210 nan 0.000 0.424 7 N N 0.164 118.604 118.700 -0.433 0.000 2.520 7 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 7 N C 1.487 176.935 175.510 -0.103 0.000 1.068 7 N CA 1.675 54.605 53.050 -0.200 0.000 0.911 7 N CB -0.120 38.292 38.487 -0.126 0.000 0.961 7 N HN 0.584 nan 8.380 nan 0.000 0.446 8 T N -4.083 110.419 114.554 -0.085 0.000 3.023 8 T HA 0.094 4.444 4.350 -0.000 0.000 0.253 8 T C 0.384 175.212 174.700 0.213 0.000 1.038 8 T CA -0.556 61.579 62.100 0.059 0.000 0.962 8 T CB -0.057 68.847 68.868 0.060 0.000 1.018 8 T HN -0.041 nan 8.240 nan 0.000 0.521 9 W N 4.043 125.317 121.300 -0.042 0.000 2.193 9 W HA 0.454 5.114 4.660 -0.000 0.000 0.338 9 W C 0.754 177.264 176.519 -0.015 0.000 1.310 9 W CA -1.706 55.617 57.345 -0.037 0.000 1.243 9 W CB 0.437 29.866 29.460 -0.051 0.000 1.165 9 W HN 0.295 nan 8.180 nan 0.000 0.566 10 K N 0.504 121.020 120.400 0.193 0.000 2.109 10 K HA 0.353 4.673 4.320 -0.000 0.000 0.243 10 K C 1.089 177.756 176.600 0.112 0.000 1.006 10 K CA -0.122 56.233 56.287 0.114 0.000 0.917 10 K CB 1.131 33.665 32.500 0.056 0.000 1.081 10 K HN 0.273 nan 8.250 nan 0.000 0.468 11 S N 0.711 116.462 115.700 0.085 0.000 2.368 11 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 11 S C 1.681 176.322 174.600 0.068 0.000 1.044 11 S CA 1.940 60.188 58.200 0.081 0.000 1.062 11 S CB -0.499 62.735 63.200 0.056 0.000 0.931 11 S HN 0.747 nan 8.310 nan 0.000 0.440 12 K N 0.951 121.371 120.400 0.033 0.000 2.020 12 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 12 K C 2.475 179.070 176.600 -0.007 0.000 1.050 12 K CA 1.903 58.195 56.287 0.008 0.000 0.929 12 K CB -0.256 32.236 32.500 -0.013 0.000 0.714 12 K HN 0.437 nan 8.250 nan 0.000 0.443 13 Q N 0.222 119.992 119.800 -0.050 0.000 2.119 13 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 13 Q C 2.193 178.174 176.000 -0.032 0.000 0.972 13 Q CA 1.183 56.885 55.803 -0.169 0.000 0.847 13 Q CB -0.026 28.461 28.738 -0.418 0.000 0.903 13 Q HN 0.339 nan 8.270 nan 0.000 0.433 14 L N 1.159 122.495 121.223 0.188 0.000 2.027 14 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 14 L C 2.294 179.334 176.870 0.285 0.000 1.074 14 L CA 1.859 56.938 54.840 0.399 0.000 0.745 14 L CB -0.483 41.797 42.059 0.368 0.000 0.898 14 L HN 0.069 nan 8.230 nan 0.000 0.433 15 K N -1.166 119.331 120.400 0.162 0.000 2.063 15 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 15 K C 2.330 178.979 176.600 0.082 0.000 1.048 15 K CA 1.565 57.916 56.287 0.106 0.000 0.928 15 K CB -0.216 32.325 32.500 0.067 0.000 0.713 15 K HN 0.429 nan 8.250 nan 0.000 0.442 16 S N 0.127 115.872 115.700 0.074 0.000 2.355 16 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 16 S C 1.748 176.398 174.600 0.082 0.000 1.031 16 S CA 1.015 59.243 58.200 0.047 0.000 0.993 16 S CB -0.434 62.773 63.200 0.013 0.000 0.859 16 S HN 0.417 nan 8.310 nan 0.000 0.453 17 F N 2.162 122.109 119.950 -0.005 0.000 2.126 17 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 17 F C 1.754 177.551 175.800 -0.005 0.000 1.096 17 F CA 1.429 59.447 58.000 0.030 0.000 1.255 17 F CB -0.459 38.662 39.000 0.202 0.000 0.997 17 F HN 0.201 nan 8.300 nan 0.000 0.479 18 L N -0.908 120.280 121.223 -0.060 0.000 2.376 18 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 18 L C 2.307 179.044 176.870 -0.221 0.000 1.133 18 L CA 0.876 55.585 54.840 -0.218 0.000 0.816 18 L CB -0.613 41.447 42.059 0.003 0.000 0.933 18 L HN 0.069 nan 8.230 nan 0.000 0.449 19 S N -0.588 115.033 115.700 -0.131 0.000 2.436 19 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 19 S C 1.184 175.696 174.600 -0.146 0.000 1.014 19 S CA 0.510 58.648 58.200 -0.103 0.000 0.950 19 S CB -0.041 63.132 63.200 -0.046 0.000 0.784 19 S HN 0.580 nan 8.310 nan 0.000 0.504 20 S N 2.333 117.914 115.700 -0.198 0.000 2.596 20 S HA 0.122 4.592 4.470 -0.000 0.000 0.260 20 S C 1.081 175.542 174.600 -0.232 0.000 1.336 20 S CA -0.578 57.513 58.200 -0.181 0.000 0.993 20 S CB 0.408 63.523 63.200 -0.142 0.000 0.923 20 S HN 0.410 nan 8.310 nan 0.000 0.567 21 K N -0.022 120.288 120.400 -0.150 0.000 2.486 21 K HA -0.023 4.297 4.320 -0.000 0.000 0.194 21 K C -0.290 176.217 176.600 -0.154 0.000 1.033 21 K CA 0.891 57.101 56.287 -0.128 0.000 1.004 21 K CB -0.294 32.169 32.500 -0.062 0.000 0.798 21 K HN 0.537 nan 8.250 nan 0.000 0.495 22 D N 1.149 121.425 120.400 -0.206 0.000 2.349 22 D HA -0.037 4.603 4.640 -0.000 0.000 0.214 22 D C 1.378 177.465 176.300 -0.354 0.000 1.063 22 D CA 0.490 54.400 54.000 -0.149 0.000 0.847 22 D CB 0.403 41.225 40.800 0.035 0.000 0.933 22 D HN 0.224 nan 8.370 nan 0.000 0.513 23 T N -0.861 113.240 114.554 -0.756 0.000 2.929 23 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 23 T C 0.594 174.859 174.700 -0.725 0.000 1.085 23 T CA 0.946 62.322 62.100 -1.207 0.000 1.125 23 T CB -0.118 67.884 68.868 -1.443 0.000 0.874 23 T HN -0.004 nan 8.240 nan 0.000 0.494 24 F N 0.650 120.568 119.950 -0.052 0.000 2.735 24 F HA 0.553 5.080 4.527 -0.000 0.000 0.304 24 F C 0.502 176.329 175.800 0.045 0.000 1.119 24 F CA -1.142 56.871 58.000 0.022 0.000 1.280 24 F CB 0.155 39.155 39.000 -0.001 0.000 0.994 24 F HN -0.227 nan 8.300 nan 0.000 0.520 25 K N 1.305 121.804 120.400 0.165 0.000 2.098 25 K HA 0.691 5.011 4.320 -0.000 0.000 0.257 25 K C 0.181 176.872 176.600 0.152 0.000 0.999 25 K CA -0.345 56.022 56.287 0.133 0.000 0.924 25 K CB 1.212 33.772 32.500 0.100 0.000 1.028 25 K HN 0.118 nan 8.250 nan 0.000 0.466 26 A N 1.847 124.724 122.820 0.095 0.000 2.340 26 A HA 0.248 4.568 4.320 -0.000 0.000 0.268 26 A C 0.069 177.709 177.584 0.092 0.000 1.100 26 A CA -0.434 51.647 52.037 0.073 0.000 0.803 26 A CB 0.110 19.104 19.000 -0.010 0.000 1.043 26 A HN 0.763 nan 8.150 nan 0.000 0.488 27 D N 0.204 120.683 120.400 0.132 0.000 2.425 27 D HA 0.167 4.807 4.640 -0.000 0.000 0.274 27 D C 1.362 177.682 176.300 0.034 0.000 1.242 27 D CA 0.387 54.468 54.000 0.135 0.000 1.060 27 D CB -0.391 40.559 40.800 0.250 0.000 1.112 27 D HN 0.583 nan 8.370 nan 0.000 0.561 28 V N -2.369 117.526 119.914 -0.030 0.000 2.759 28 V HA -0.123 3.997 4.120 -0.000 0.000 0.256 28 V C 1.569 177.507 176.094 -0.260 0.000 1.080 28 V CA 1.559 63.760 62.300 -0.165 0.000 1.101 28 V CB -1.545 30.131 31.823 -0.246 0.000 0.698 28 V HN 0.516 nan 8.190 nan 0.000 0.477 29 H N 1.137 120.230 119.070 0.038 0.000 2.553 29 H HA 0.489 5.045 4.556 -0.000 0.000 0.265 29 H C 1.852 177.032 175.328 -0.248 0.000 0.964 29 H CA 0.613 56.658 56.048 -0.004 0.000 1.156 29 H CB 0.413 30.282 29.762 0.179 0.000 1.411 29 H HN 0.621 nan 8.280 nan 0.000 0.558 30 G N 0.499 109.203 108.800 -0.160 0.000 2.132 30 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.234 30 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.234 30 G C -0.427 174.158 174.900 -0.525 0.000 0.989 30 G CA -0.298 44.611 45.100 -0.318 0.000 0.676 30 G HN 0.466 nan 8.290 nan 0.000 0.522 31 H N 0.355 119.332 119.070 -0.155 0.000 2.569 31 H HA 0.671 5.227 4.556 -0.000 0.000 0.357 31 H C 0.694 175.966 175.328 -0.092 0.000 1.153 31 H CA 0.103 55.922 56.048 -0.383 0.000 1.193 31 H CB 1.852 31.031 29.762 -0.971 0.000 1.602 31 H HN 0.441 nan 8.280 nan 0.000 0.523 32 S N 0.584 116.329 115.700 0.075 0.000 2.681 32 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 32 S C 1.435 176.197 174.600 0.270 0.000 1.209 32 S CA -0.183 58.136 58.200 0.198 0.000 0.988 32 S CB 1.349 64.659 63.200 0.182 0.000 1.006 32 S HN 0.722 nan 8.310 nan 0.000 0.558 33 A N 1.071 124.091 122.820 0.334 0.000 1.902 33 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 33 A C 2.443 180.164 177.584 0.228 0.000 1.181 33 A CA 1.984 54.206 52.037 0.308 0.000 0.623 33 A CB -1.620 17.586 19.000 0.344 0.000 0.818 33 A HN 0.904 nan 8.150 nan 0.000 0.443 34 S N -1.907 113.917 115.700 0.208 0.000 2.359 34 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 34 S C 1.820 176.469 174.600 0.082 0.000 1.035 34 S CA 1.732 60.011 58.200 0.133 0.000 1.018 34 S CB -0.568 62.702 63.200 0.117 0.000 0.876 34 S HN 0.670 nan 8.310 nan 0.000 0.448 35 Y N 0.772 121.042 120.300 -0.051 0.000 2.081 35 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 35 Y C 1.955 177.710 175.900 -0.241 0.000 1.163 35 Y CA 2.348 60.342 58.100 -0.178 0.000 1.135 35 Y CB -0.716 37.585 38.460 -0.265 0.000 0.970 35 Y HN 0.385 nan 8.280 nan 0.000 0.498 36 Y N -0.342 120.035 120.300 0.130 0.000 2.274 36 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 36 Y C 2.592 178.420 175.900 -0.120 0.000 1.145 36 Y CA 1.030 59.109 58.100 -0.034 0.000 1.203 36 Y CB -1.150 37.286 38.460 -0.040 0.000 0.984 36 Y HN 0.268 nan 8.280 nan 0.000 0.533 37 A N 0.184 123.032 122.820 0.047 0.000 1.873 37 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 37 A C 2.248 179.804 177.584 -0.046 0.000 1.186 37 A CA 1.534 53.569 52.037 -0.003 0.000 0.616 37 A CB -0.979 18.033 19.000 0.019 0.000 0.823 37 A HN 0.441 nan 8.150 nan 0.000 0.442 38 I N -0.141 120.379 120.570 -0.084 0.000 2.179 38 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 38 I C 2.985 179.000 176.117 -0.170 0.000 1.088 38 I CA 1.113 62.340 61.300 -0.120 0.000 1.357 38 I CB -0.374 37.544 38.000 -0.136 0.000 1.051 38 I HN 0.357 nan 8.210 nan 0.000 0.409 39 A N 0.156 122.808 122.820 -0.279 0.000 1.940 39 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 39 A C 1.695 179.200 177.584 -0.131 0.000 1.176 39 A CA 2.166 54.040 52.037 -0.272 0.000 0.631 39 A CB -0.575 18.192 19.000 -0.388 0.000 0.814 39 A HN 0.359 nan 8.150 nan 0.000 0.446 40 D N -1.064 119.284 120.400 -0.087 0.000 2.328 40 D HA 0.043 4.683 4.640 -0.000 0.000 0.226 40 D C 0.489 176.762 176.300 -0.047 0.000 1.066 40 D CA 0.382 54.350 54.000 -0.054 0.000 0.861 40 D CB -0.287 40.489 40.800 -0.040 0.000 0.912 40 D HN 0.407 nan 8.370 nan 0.000 0.521 41 N N 1.163 119.831 118.700 -0.053 0.000 2.727 41 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 41 N C -0.835 174.660 175.510 -0.025 0.000 1.048 41 N CA 0.199 53.226 53.050 -0.038 0.000 0.714 41 N CB -1.379 37.088 38.487 -0.033 0.000 0.959 41 N HN 0.058 nan 8.380 nan 0.000 0.544 42 N N 0.415 119.101 118.700 -0.025 0.000 2.868 42 N HA 0.177 4.917 4.740 -0.000 0.000 0.252 42 N C 1.206 176.715 175.510 -0.002 0.000 1.130 42 N CA -0.104 52.938 53.050 -0.014 0.000 1.026 42 N CB 0.270 38.746 38.487 -0.019 0.000 1.335 42 N HN 0.121 nan 8.380 nan 0.000 0.516 43 V N 2.602 122.517 119.914 0.001 0.000 2.287 43 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 43 V C 2.486 178.591 176.094 0.019 0.000 1.053 43 V CA 1.566 63.872 62.300 0.010 0.000 1.027 43 V CB -0.424 31.405 31.823 0.010 0.000 0.646 43 V HN 0.507 nan 8.190 nan 0.000 0.447 44 R N 0.319 120.830 120.500 0.017 0.000 2.083 44 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 44 R C 2.019 178.340 176.300 0.034 0.000 1.137 44 R CA 1.869 57.984 56.100 0.024 0.000 0.951 44 R CB -1.012 29.301 30.300 0.021 0.000 0.851 44 R HN 0.434 nan 8.270 nan 0.000 0.434 45 L N -0.179 121.062 121.223 0.030 0.000 2.027 45 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 45 L C 2.109 179.011 176.870 0.053 0.000 1.074 45 L CA 1.561 56.425 54.840 0.041 0.000 0.745 45 L CB -0.765 41.305 42.059 0.018 0.000 0.898 45 L HN 0.077 nan 8.230 nan 0.000 0.433 46 V N -0.681 119.257 119.914 0.040 0.000 2.250 46 V HA -0.448 3.671 4.120 -0.000 0.000 0.250 46 V C 2.670 178.799 176.094 0.058 0.000 1.060 46 V CA 2.245 64.573 62.300 0.047 0.000 1.030 46 V CB -0.961 30.881 31.823 0.032 0.000 0.643 46 V HN 0.680 nan 8.190 nan 0.000 0.445 47 C N -0.842 118.488 119.300 0.050 0.000 2.446 47 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 47 C C 2.947 177.972 174.990 0.060 0.000 1.275 47 C CA 1.549 60.597 59.018 0.049 0.000 1.727 47 C CB -1.301 26.462 27.740 0.037 0.000 2.010 47 C HN 0.655 nan 8.230 nan 0.000 0.486 48 T N 1.753 116.348 114.554 0.068 0.000 2.720 48 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 48 T C 1.669 176.438 174.700 0.115 0.000 1.037 48 T CA 1.323 63.474 62.100 0.085 0.000 1.144 48 T CB -0.303 68.618 68.868 0.089 0.000 0.864 48 T HN 0.485 nan 8.240 nan 0.000 0.444 49 L N 0.440 121.740 121.223 0.129 0.000 2.046 49 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 49 L C 2.501 179.456 176.870 0.140 0.000 1.077 49 L CA 1.072 56.020 54.840 0.180 0.000 0.747 49 L CB -0.696 41.474 42.059 0.185 0.000 0.896 49 L HN 0.254 nan 8.230 nan 0.000 0.432 50 L N -0.230 121.043 121.223 0.084 0.000 2.046 50 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 50 L C 2.308 179.205 176.870 0.045 0.000 1.077 50 L CA 1.053 55.920 54.840 0.045 0.000 0.747 50 L CB -0.761 41.322 42.059 0.040 0.000 0.896 50 L HN 0.373 nan 8.230 nan 0.000 0.432 51 N N 0.662 119.398 118.700 0.061 0.000 2.223 51 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 51 N C 1.701 177.257 175.510 0.078 0.000 1.016 51 N CA 1.451 54.536 53.050 0.057 0.000 0.863 51 N CB -0.242 38.279 38.487 0.055 0.000 0.983 51 N HN 0.304 nan 8.380 nan 0.000 0.429 52 A N -0.366 122.529 122.820 0.125 0.000 2.208 52 A HA 0.414 4.734 4.320 -0.000 0.000 0.209 52 A C 1.348 179.068 177.584 0.227 0.000 1.161 52 A CA 0.811 52.965 52.037 0.194 0.000 0.782 52 A CB -0.229 18.926 19.000 0.258 0.000 0.816 52 A HN 0.319 nan 8.150 nan 0.000 0.477 53 G N -2.098 106.735 108.800 0.055 0.000 2.145 53 G HA2 0.066 4.026 3.960 -0.000 0.000 0.176 53 G HA3 0.066 4.026 3.960 -0.000 0.000 0.176 53 G C 0.948 175.519 174.900 -0.548 0.000 1.013 53 G CA 0.671 45.688 45.100 -0.137 0.000 0.689 53 G HN 1.230 nan 8.290 nan 0.000 0.506 54 A N -0.275 122.276 122.820 -0.449 0.000 1.933 54 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 54 A C 2.327 179.669 177.584 -0.404 0.000 1.175 54 A CA 1.767 53.446 52.037 -0.597 0.000 0.628 54 A CB -0.249 18.695 19.000 -0.092 0.000 0.814 54 A HN 0.905 nan 8.150 nan 0.000 0.444 55 L N -1.292 119.797 121.223 -0.224 0.000 2.478 55 L HA -0.053 4.287 4.340 -0.000 0.000 0.223 55 L C 1.944 178.725 176.870 -0.147 0.000 1.140 55 L CA 0.879 55.636 54.840 -0.138 0.000 0.842 55 L CB -0.238 41.784 42.059 -0.061 0.000 0.953 55 L HN 0.340 nan 8.230 nan 0.000 0.452 56 K N 0.135 120.413 120.400 -0.204 0.000 2.426 56 K HA 0.045 4.365 4.320 -0.000 0.000 0.193 56 K C 0.345 176.838 176.600 -0.179 0.000 1.028 56 K CA 0.419 56.612 56.287 -0.157 0.000 1.047 56 K CB 0.141 32.562 32.500 -0.132 0.000 0.821 56 K HN 0.298 nan 8.250 nan 0.000 0.513 57 N N 0.495 119.024 118.700 -0.286 0.000 2.433 57 N HA 0.170 4.910 4.740 -0.000 0.000 0.270 57 N C -1.019 174.405 175.510 -0.144 0.000 1.354 57 N CA -0.210 52.706 53.050 -0.223 0.000 0.889 57 N CB 0.633 38.916 38.487 -0.341 0.000 1.285 57 N HN -0.082 nan 8.380 nan 0.000 0.503 58 L N 1.099 122.243 121.223 -0.131 0.000 2.456 58 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 58 L C 0.411 177.226 176.870 -0.092 0.000 1.189 58 L CA -0.330 54.448 54.840 -0.104 0.000 0.846 58 L CB 0.521 42.508 42.059 -0.119 0.000 1.111 58 L HN 0.047 nan 8.230 nan 0.000 0.475 59 L N 2.224 123.393 121.223 -0.090 0.000 2.475 59 L HA 0.099 4.439 4.340 -0.000 0.000 0.253 59 L C 1.637 178.405 176.870 -0.171 0.000 1.198 59 L CA -0.450 54.332 54.840 -0.096 0.000 0.814 59 L CB 0.258 42.273 42.059 -0.074 0.000 1.134 59 L HN 0.651 nan 8.230 nan 0.000 0.478 60 E N 1.096 121.217 120.200 -0.132 0.000 2.347 60 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 60 E C 0.478 176.955 176.600 -0.205 0.000 1.008 60 E CA 0.910 57.231 56.400 -0.133 0.000 0.852 60 E CB -0.393 29.277 29.700 -0.051 0.000 0.783 60 E HN 0.785 nan 8.360 nan 0.000 0.505 61 N N 0.868 119.433 118.700 -0.225 0.000 2.203 61 N HA 0.024 4.764 4.740 -0.000 0.000 0.207 61 N C -0.221 175.044 175.510 -0.408 0.000 1.130 61 N CA -0.112 52.825 53.050 -0.188 0.000 0.861 61 N CB 0.474 38.933 38.487 -0.047 0.000 1.005 61 N HN 0.067 nan 8.380 nan 0.000 0.507 62 E N 0.512 120.336 120.200 -0.627 0.000 2.156 62 E HA 0.277 4.627 4.350 -0.000 0.000 0.279 62 E C -1.301 174.832 176.600 -0.779 0.000 0.965 62 E CA -0.511 55.605 56.400 -0.474 0.000 0.789 62 E CB 1.051 30.651 29.700 -0.166 0.000 1.098 62 E HN 0.122 nan 8.360 nan 0.000 0.397 63 F N 3.926 123.912 119.950 0.060 0.000 2.564 63 F HA 0.281 4.808 4.527 -0.000 0.000 0.361 63 F C -1.872 174.036 175.800 0.180 0.000 1.161 63 F CA -1.972 56.093 58.000 0.108 0.000 1.198 63 F CB 1.263 40.224 39.000 -0.065 0.000 1.424 63 F HN 0.336 nan 8.300 nan 0.000 0.517 64 P HA -0.160 nan 4.420 nan 0.000 0.218 64 P C 1.956 179.360 177.300 0.172 0.000 1.149 64 P CA 0.816 64.008 63.100 0.154 0.000 0.817 64 P CB 0.538 32.294 31.700 0.093 0.000 0.785 65 L N -1.008 120.351 121.223 0.228 0.000 2.027 65 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 65 L C 2.163 179.122 176.870 0.148 0.000 1.074 65 L CA 2.060 57.000 54.840 0.166 0.000 0.745 65 L CB -1.299 40.828 42.059 0.112 0.000 0.898 65 L HN 0.002 nan 8.230 nan 0.000 0.433 66 H N -1.302 117.883 119.070 0.193 0.000 2.387 66 H HA -0.175 4.380 4.556 -0.000 0.000 0.299 66 H C 2.189 177.528 175.328 0.017 0.000 1.099 66 H CA 1.868 58.012 56.048 0.160 0.000 1.315 66 H CB -0.094 29.739 29.762 0.118 0.000 1.380 66 H HN 0.478 nan 8.280 nan 0.000 0.513 67 Q N 0.175 120.057 119.800 0.137 0.000 2.049 67 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 67 Q C 2.404 178.408 176.000 0.006 0.000 0.971 67 Q CA 1.062 56.869 55.803 0.008 0.000 0.833 67 Q CB -0.094 28.626 28.738 -0.030 0.000 0.896 67 Q HN 0.511 nan 8.270 nan 0.000 0.434 68 A N 0.553 123.400 122.820 0.046 0.000 2.019 68 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 68 A C 2.149 179.773 177.584 0.066 0.000 1.164 68 A CA 1.385 53.444 52.037 0.036 0.000 0.644 68 A CB -0.624 18.405 19.000 0.048 0.000 0.805 68 A HN 0.507 nan 8.150 nan 0.000 0.449 69 A N -0.230 122.673 122.820 0.139 0.000 2.067 69 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 69 A C 2.261 179.938 177.584 0.154 0.000 1.158 69 A CA 2.075 54.235 52.037 0.205 0.000 0.661 69 A CB -1.073 18.137 19.000 0.351 0.000 0.801 69 A HN 0.770 nan 8.150 nan 0.000 0.452 70 T N -2.266 112.351 114.554 0.106 0.000 3.088 70 T HA 0.293 4.643 4.350 -0.000 0.000 0.259 70 T C 0.546 175.262 174.700 0.027 0.000 1.122 70 T CA -0.057 62.088 62.100 0.074 0.000 1.095 70 T CB -0.525 68.369 68.868 0.044 0.000 0.930 70 T HN 0.229 nan 8.240 nan 0.000 0.508 71 L N 1.714 122.943 121.223 0.010 0.000 2.371 71 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 71 L C 1.847 178.708 176.870 -0.015 0.000 1.124 71 L CA -0.408 54.424 54.840 -0.013 0.000 0.816 71 L CB 1.135 43.179 42.059 -0.024 0.000 1.129 71 L HN 0.192 nan 8.230 nan 0.000 0.448 72 E N 1.289 121.475 120.200 -0.023 0.000 2.072 72 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 72 E C 0.432 177.009 176.600 -0.039 0.000 0.985 72 E CA 0.554 56.935 56.400 -0.031 0.000 0.801 72 E CB 0.269 29.950 29.700 -0.032 0.000 0.750 72 E HN 0.626 nan 8.360 nan 0.000 0.452 73 D N 0.410 120.789 120.400 -0.035 0.000 2.401 73 D HA -0.056 4.584 4.640 -0.000 0.000 0.254 73 D C 0.434 176.709 176.300 -0.042 0.000 1.192 73 D CA 0.411 54.390 54.000 -0.036 0.000 0.885 73 D CB 1.398 42.182 40.800 -0.027 0.000 1.147 73 D HN 0.170 nan 8.370 nan 0.000 0.478 74 T N 1.027 115.547 114.554 -0.056 0.000 3.194 74 T HA -0.013 4.337 4.350 -0.000 0.000 0.251 74 T C 1.520 176.184 174.700 -0.061 0.000 1.132 74 T CA 0.079 62.130 62.100 -0.081 0.000 1.028 74 T CB 0.201 68.999 68.868 -0.118 0.000 0.976 74 T HN 0.196 nan 8.240 nan 0.000 0.535 75 K N 1.581 121.963 120.400 -0.029 0.000 2.025 75 K HA 0.049 4.369 4.320 -0.000 0.000 0.207 75 K C 1.931 178.540 176.600 0.015 0.000 1.049 75 K CA 1.105 57.392 56.287 0.000 0.000 0.933 75 K CB -0.537 31.968 32.500 0.008 0.000 0.714 75 K HN 0.288 nan 8.250 nan 0.000 0.438 76 I N 0.574 121.147 120.570 0.006 0.000 2.286 76 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 76 I C 2.174 178.304 176.117 0.021 0.000 1.115 76 I CA 0.960 62.272 61.300 0.020 0.000 1.392 76 I CB -1.089 36.916 38.000 0.009 0.000 1.065 76 I HN -0.020 nan 8.210 nan 0.000 0.418 77 V N 1.196 121.103 119.914 -0.012 0.000 2.295 77 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 77 V C 2.568 178.624 176.094 -0.063 0.000 1.049 77 V CA 1.802 64.080 62.300 -0.036 0.000 1.024 77 V CB -0.650 31.088 31.823 -0.141 0.000 0.648 77 V HN 0.359 nan 8.190 nan 0.000 0.447 78 K N -0.200 120.153 120.400 -0.077 0.000 2.044 78 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 78 K C 1.982 178.623 176.600 0.069 0.000 1.049 78 K CA 1.680 57.919 56.287 -0.081 0.000 0.927 78 K CB -0.351 32.153 32.500 0.007 0.000 0.713 78 K HN 0.277 nan 8.250 nan 0.000 0.443 79 I N 1.214 121.879 120.570 0.158 0.000 2.163 79 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 79 I C 2.220 178.445 176.117 0.180 0.000 1.085 79 I CA 1.592 63.028 61.300 0.227 0.000 1.347 79 I CB -1.190 36.887 38.000 0.128 0.000 1.044 79 I HN 0.181 nan 8.210 nan 0.000 0.408 80 L N -0.174 121.110 121.223 0.101 0.000 2.131 80 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 80 L C 2.619 179.536 176.870 0.078 0.000 1.092 80 L CA 0.973 55.865 54.840 0.087 0.000 0.759 80 L CB -0.443 41.665 42.059 0.081 0.000 0.903 80 L HN 0.209 nan 8.230 nan 0.000 0.435 81 L N -1.603 119.637 121.223 0.028 0.000 2.072 81 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 81 L C 2.430 179.289 176.870 -0.018 0.000 1.079 81 L CA 1.234 56.056 54.840 -0.029 0.000 0.752 81 L CB -0.436 41.542 42.059 -0.136 0.000 0.906 81 L HN 0.115 nan 8.230 nan 0.000 0.436 82 F N -0.325 119.641 119.950 0.028 0.000 2.202 82 F HA -0.230 4.297 4.527 -0.000 0.000 0.301 82 F C 2.550 178.362 175.800 0.020 0.000 1.082 82 F CA 1.039 59.051 58.000 0.021 0.000 1.313 82 F CB -0.089 38.919 39.000 0.014 0.000 1.024 82 F HN 0.000 nan 8.300 nan 0.000 0.495 83 S N -0.836 114.990 115.700 0.210 0.000 2.561 83 S HA 0.121 4.591 4.470 -0.000 0.000 0.225 83 S C 1.586 176.237 174.600 0.085 0.000 0.977 83 S CA 0.827 59.099 58.200 0.121 0.000 0.926 83 S CB -0.172 63.082 63.200 0.091 0.000 0.769 83 S HN 0.628 nan 8.310 nan 0.000 0.533 84 G N 0.789 109.640 108.800 0.084 0.000 2.163 84 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.213 84 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.213 84 G C 0.010 174.938 174.900 0.046 0.000 0.991 84 G CA -0.470 44.664 45.100 0.058 0.000 0.653 84 G HN 0.396 nan 8.290 nan 0.000 0.518 85 L N 0.872 122.128 121.223 0.055 0.000 2.483 85 L HA 0.299 4.639 4.340 -0.000 0.000 0.276 85 L C 0.510 177.412 176.870 0.053 0.000 1.213 85 L CA -0.020 54.857 54.840 0.061 0.000 0.843 85 L CB 0.514 42.623 42.059 0.082 0.000 1.107 85 L HN 0.229 nan 8.230 nan 0.000 0.487 86 D N 1.119 121.548 120.400 0.047 0.000 2.313 86 D HA 0.039 4.679 4.640 -0.000 0.000 0.239 86 D C 0.638 176.944 176.300 0.009 0.000 1.142 86 D CA -0.461 53.552 54.000 0.022 0.000 0.847 86 D CB 1.089 41.890 40.800 0.002 0.000 1.082 86 D HN 0.472 nan 8.370 nan 0.000 0.480 87 D N 1.109 121.508 120.400 -0.001 0.000 2.348 87 D HA -0.153 4.487 4.640 -0.000 0.000 0.216 87 D C 1.125 177.351 176.300 -0.124 0.000 0.970 87 D CA 0.703 54.659 54.000 -0.073 0.000 0.889 87 D CB -0.281 40.519 40.800 0.000 0.000 0.912 87 D HN 0.222 nan 8.370 nan 0.000 0.524 88 S N -1.727 113.946 115.700 -0.045 0.000 2.557 88 S HA 0.009 4.479 4.470 -0.000 0.000 0.223 88 S C 0.801 175.318 174.600 -0.139 0.000 0.969 88 S CA -0.719 57.475 58.200 -0.010 0.000 0.927 88 S CB -0.274 62.935 63.200 0.016 0.000 0.806 88 S HN 0.259 nan 8.310 nan 0.000 0.489 89 Q N 0.931 120.689 119.800 -0.070 0.000 2.337 89 Q HA 0.211 4.551 4.340 -0.000 0.000 0.270 89 Q C -1.157 174.938 176.000 0.158 0.000 1.002 89 Q CA -0.055 55.722 55.803 -0.044 0.000 0.888 89 Q CB 0.286 29.106 28.738 0.137 0.000 1.222 89 Q HN 0.356 nan 8.270 nan 0.000 0.400 90 F N 2.622 122.580 119.950 0.013 0.000 2.377 90 F HA 0.160 4.687 4.527 0.000 0.000 0.328 90 F C 0.755 176.318 175.800 -0.395 0.000 1.094 90 F CA -1.301 56.640 58.000 -0.098 0.000 1.093 90 F CB 0.519 39.440 39.000 -0.133 0.000 1.214 90 F HN 0.594 nan 8.300 nan 0.000 0.518 91 D N -0.282 119.788 120.400 -0.550 0.000 2.496 91 D HA 0.106 4.746 4.640 -0.000 0.000 0.283 91 D C 0.342 176.214 176.300 -0.714 0.000 1.214 91 D CA -0.374 52.746 54.000 -1.466 0.000 1.089 91 D CB -0.220 39.541 40.800 -1.731 0.000 1.141 91 D HN 0.462 nan 8.370 nan 0.000 0.580 92 D N -1.959 118.091 120.400 -0.583 0.000 2.378 92 D HA -0.044 4.596 4.640 -0.000 0.000 0.227 92 D C 0.582 176.804 176.300 -0.130 0.000 1.012 92 D CA 0.544 54.455 54.000 -0.148 0.000 0.905 92 D CB -0.203 40.629 40.800 0.054 0.000 0.895 92 D HN 0.345 nan 8.370 nan 0.000 0.532 93 K N -0.600 119.682 120.400 -0.197 0.000 2.438 93 K HA 0.340 4.660 4.320 -0.000 0.000 0.205 93 K C 0.891 177.328 176.600 -0.273 0.000 1.033 93 K CA 0.143 56.326 56.287 -0.173 0.000 1.089 93 K CB 1.122 33.552 32.500 -0.117 0.000 0.857 93 K HN 0.139 nan 8.250 nan 0.000 0.522 94 G N 2.082 110.700 108.800 -0.304 0.000 2.147 94 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 94 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 94 G C -0.532 173.960 174.900 -0.680 0.000 1.005 94 G CA -0.226 44.584 45.100 -0.482 0.000 0.713 94 G HN 0.273 nan 8.290 nan 0.000 0.515 95 N N 0.591 119.009 118.700 -0.470 0.000 2.417 95 N HA 0.616 5.356 4.740 -0.000 0.000 0.300 95 N C 0.657 176.168 175.510 0.001 0.000 1.102 95 N CA 0.293 53.037 53.050 -0.509 0.000 0.886 95 N CB 1.587 39.499 38.487 -0.959 0.000 1.203 95 N HN 0.462 nan 8.380 nan 0.000 0.496 96 T N -2.380 112.219 114.554 0.075 0.000 2.788 96 T HA 0.447 4.797 4.350 -0.000 0.000 0.280 96 T C 1.364 176.116 174.700 0.086 0.000 0.984 96 T CA -0.441 61.779 62.100 0.200 0.000 0.972 96 T CB 0.808 69.739 68.868 0.105 0.000 1.039 96 T HN 0.434 nan 8.240 nan 0.000 0.530 97 A N 0.122 122.730 122.820 -0.353 0.000 1.930 97 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 97 A C 2.150 179.705 177.584 -0.047 0.000 1.175 97 A CA 1.222 53.090 52.037 -0.281 0.000 0.627 97 A CB -1.042 17.666 19.000 -0.485 0.000 0.815 97 A HN 0.789 nan 8.150 nan 0.000 0.443 98 L N -1.148 119.890 121.223 -0.308 0.000 2.079 98 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 98 L C 2.242 179.205 176.870 0.154 0.000 1.081 98 L CA 2.439 57.272 54.840 -0.011 0.000 0.752 98 L CB -1.000 41.008 42.059 -0.085 0.000 0.896 98 L HN 0.569 nan 8.230 nan 0.000 0.433 99 Y N -1.314 118.947 120.300 -0.065 0.000 2.165 99 Y HA -0.341 4.209 4.550 -0.000 0.000 0.286 99 Y C 2.082 177.898 175.900 -0.139 0.000 1.155 99 Y CA 2.062 60.069 58.100 -0.155 0.000 1.164 99 Y CB -0.336 37.893 38.460 -0.385 0.000 0.978 99 Y HN 0.280 nan 8.280 nan 0.000 0.513 100 Y N -0.413 120.075 120.300 0.313 0.000 2.395 100 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 100 Y C 2.540 178.520 175.900 0.134 0.000 1.123 100 Y CA 0.740 58.976 58.100 0.227 0.000 1.227 100 Y CB -0.930 37.686 38.460 0.261 0.000 1.012 100 Y HN 0.251 nan 8.280 nan 0.000 0.552 101 A N -0.357 122.633 122.820 0.283 0.000 1.898 101 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 101 A C 2.370 180.013 177.584 0.098 0.000 1.181 101 A CA 1.820 53.977 52.037 0.198 0.000 0.620 101 A CB -1.124 18.035 19.000 0.265 0.000 0.819 101 A HN 0.218 nan 8.150 nan 0.000 0.442 102 V N 0.467 120.426 119.914 0.075 0.000 2.261 102 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 102 V C 2.327 178.394 176.094 -0.045 0.000 1.047 102 V CA 2.504 64.798 62.300 -0.010 0.000 1.015 102 V CB -0.855 30.977 31.823 0.016 0.000 0.642 102 V HN 0.672 nan 8.190 nan 0.000 0.446 103 D N -0.225 120.160 120.400 -0.024 0.000 2.218 103 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 103 D C 2.068 178.398 176.300 0.049 0.000 0.976 103 D CA 1.341 55.358 54.000 0.029 0.000 0.853 103 D CB 0.007 40.842 40.800 0.058 0.000 0.939 103 D HN 0.415 nan 8.370 nan 0.000 0.481 104 S N -1.302 114.438 115.700 0.066 0.000 2.548 104 S HA 0.258 4.728 4.470 -0.000 0.000 0.215 104 S C 1.381 175.980 174.600 -0.003 0.000 0.976 104 S CA 0.414 58.643 58.200 0.049 0.000 0.908 104 S CB 0.709 63.956 63.200 0.079 0.000 0.781 104 S HN 0.465 nan 8.310 nan 0.000 0.519 105 G N 2.416 111.198 108.800 -0.031 0.000 2.273 105 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 105 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 105 G C -0.210 174.651 174.900 -0.064 0.000 1.047 105 G CA 0.165 45.223 45.100 -0.070 0.000 0.869 105 G HN 0.552 nan 8.290 nan 0.000 0.502 109 T N 1.222 115.697 114.554 -0.132 0.000 2.857 109 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 109 T C 1.961 176.612 174.700 -0.081 0.000 1.048 109 T CA 1.489 63.486 62.100 -0.171 0.000 1.139 109 T CB -0.003 68.805 68.868 -0.100 0.000 0.874 109 T HN 0.011 nan 8.240 nan 0.000 0.455 110 V N 1.829 121.748 119.914 0.008 0.000 2.255 110 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 110 V C 2.441 178.598 176.094 0.104 0.000 1.051 110 V CA 1.740 64.110 62.300 0.117 0.000 1.018 110 V CB -0.498 31.323 31.823 -0.003 0.000 0.641 110 V HN 0.468 nan 8.190 nan 0.000 0.445 111 K N -0.401 119.924 120.400 -0.125 0.000 2.152 111 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 111 K C 2.123 178.743 176.600 0.033 0.000 1.048 111 K CA 1.405 57.630 56.287 -0.103 0.000 0.933 111 K CB -0.327 31.998 32.500 -0.292 0.000 0.721 111 K HN 0.399 nan 8.250 nan 0.000 0.447 112 L N -0.047 121.130 121.223 -0.077 0.000 2.017 112 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 112 L C 1.899 178.727 176.870 -0.069 0.000 1.073 112 L CA 1.418 56.166 54.840 -0.153 0.000 0.745 112 L CB -0.107 41.736 42.059 -0.361 0.000 0.894 112 L HN 0.053 nan 8.230 nan 0.000 0.432 113 F N -1.062 118.915 119.950 0.046 0.000 2.206 113 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 113 F C 2.291 178.127 175.800 0.060 0.000 1.090 113 F CA 0.992 59.014 58.000 0.037 0.000 1.323 113 F CB -0.770 38.256 39.000 0.043 0.000 1.028 113 F HN -0.156 nan 8.300 nan 0.000 0.492 114 V N -0.147 119.967 119.914 0.335 0.000 2.548 114 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 114 V C 2.168 178.404 176.094 0.237 0.000 1.055 114 V CA 1.549 64.025 62.300 0.293 0.000 1.065 114 V CB -0.581 31.516 31.823 0.456 0.000 0.681 114 V HN 0.246 nan 8.190 nan 0.000 0.462 115 K N -0.131 120.396 120.400 0.211 0.000 2.148 115 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 115 K C 2.245 178.914 176.600 0.115 0.000 1.050 115 K CA 1.062 57.441 56.287 0.153 0.000 0.942 115 K CB -0.131 32.436 32.500 0.112 0.000 0.724 115 K HN 0.378 nan 8.250 nan 0.000 0.446 116 K N 0.838 121.300 120.400 0.103 0.000 1.985 116 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 116 K C 0.512 177.147 176.600 0.057 0.000 1.047 116 K CA 1.266 57.598 56.287 0.074 0.000 0.932 116 K CB -0.014 32.541 32.500 0.090 0.000 0.716 116 K HN 0.275 nan 8.250 nan 0.000 0.439 117 N N -0.965 117.756 118.700 0.035 0.000 2.493 117 N HA -0.030 4.710 4.740 -0.000 0.000 0.279 117 N C 0.242 175.667 175.510 -0.143 0.000 1.082 117 N CA -0.711 52.299 53.050 -0.067 0.000 0.963 117 N CB 0.089 38.465 38.487 -0.184 0.000 1.627 117 N HN 0.225 nan 8.380 nan 0.000 0.499 118 W N 3.001 124.236 121.300 -0.108 0.000 2.392 118 W HA -0.012 4.648 4.660 -0.000 0.000 0.279 118 W C 0.655 176.984 176.519 -0.317 0.000 1.225 118 W CA 0.217 57.455 57.345 -0.178 0.000 1.233 118 W CB -0.586 28.779 29.460 -0.157 0.000 1.122 118 W HN 0.461 nan 8.180 nan 0.000 0.561 119 R N 0.887 120.678 120.500 -1.181 0.000 2.152 119 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 119 R C 1.616 177.217 176.300 -1.166 0.000 1.117 119 R CA 0.522 55.838 56.100 -1.308 0.000 0.981 119 R CB -0.521 29.024 30.300 -1.259 0.000 0.870 119 R HN 0.201 nan 8.270 nan 0.000 0.451 123 Y N 1.788 122.151 120.300 0.104 0.000 2.308 123 Y HA 0.727 5.277 4.550 -0.000 0.000 0.329 123 Y C 0.619 176.591 175.900 0.120 0.000 1.111 123 Y CA -1.436 56.762 58.100 0.163 0.000 1.179 123 Y CB 1.168 39.736 38.460 0.179 0.000 1.201 123 Y HN 0.120 nan 8.280 nan 0.000 0.483 124 G N 2.047 110.956 108.800 0.183 0.000 2.377 124 G HA2 0.132 4.092 3.960 -0.000 0.000 0.297 124 G HA3 0.132 4.092 3.960 -0.000 0.000 0.297 124 G C 0.021 174.616 174.900 -0.509 0.000 1.547 124 G CA -0.931 43.946 45.100 -0.372 0.000 0.833 124 G HN 0.468 nan 8.290 nan 0.000 0.583 125 K N -0.941 118.952 120.400 -0.845 0.000 2.103 125 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 125 K C 0.802 177.281 176.600 -0.201 0.000 1.048 125 K CA 1.703 57.717 56.287 -0.455 0.000 0.930 125 K CB -0.072 32.181 32.500 -0.411 0.000 0.716 125 K HN 0.548 nan 8.250 nan 0.000 0.444 126 T N -2.268 112.179 114.554 -0.179 0.000 2.930 126 T HA 0.276 4.626 4.350 -0.000 0.000 0.290 126 T C 0.916 175.608 174.700 -0.014 0.000 1.052 126 T CA -0.374 61.664 62.100 -0.103 0.000 1.017 126 T CB 1.750 70.536 68.868 -0.136 0.000 1.137 126 T HN 0.193 nan 8.240 nan 0.000 0.511 127 G N -0.269 108.544 108.800 0.022 0.000 2.450 127 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 127 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 127 G C 0.740 175.713 174.900 0.122 0.000 1.130 127 G CA 0.530 45.696 45.100 0.110 0.000 0.760 127 G HN 0.741 nan 8.290 nan 0.000 0.557 128 W N 0.542 121.669 121.300 -0.287 0.000 2.937 128 W HA 0.319 4.979 4.660 -0.000 0.000 0.245 128 W C 2.062 178.585 176.519 0.008 0.000 1.306 128 W CA 0.024 57.136 57.345 -0.388 0.000 1.470 128 W CB 0.233 29.533 29.460 -0.267 0.000 1.132 128 W HN 0.192 nan 8.180 nan 0.000 0.675 129 K N -0.327 120.185 120.400 0.186 0.000 2.358 129 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 129 K C 0.991 177.666 176.600 0.125 0.000 1.025 129 K CA 0.251 56.578 56.287 0.067 0.000 1.104 129 K CB 0.239 32.626 32.500 -0.188 0.000 0.855 129 K HN -0.086 nan 8.250 nan 0.000 0.531 130 T N -1.966 112.732 114.554 0.239 0.000 2.918 130 T HA 0.089 4.439 4.350 -0.000 0.000 0.302 130 T C 1.206 176.107 174.700 0.334 0.000 1.045 130 T CA -0.392 61.869 62.100 0.268 0.000 1.114 130 T CB 1.627 70.691 68.868 0.327 0.000 0.965 130 T HN -0.136 nan 8.240 nan 0.000 0.540 131 S N 1.324 117.154 115.700 0.216 0.000 2.382 131 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 131 S C 1.267 176.019 174.600 0.253 0.000 1.027 131 S CA 0.867 59.192 58.200 0.208 0.000 0.991 131 S CB -0.726 62.545 63.200 0.119 0.000 0.823 131 S HN 0.714 nan 8.310 nan 0.000 0.469 132 F N 0.950 120.844 119.950 -0.094 0.000 2.102 132 F HA -0.166 4.361 4.527 0.000 0.000 0.298 132 F C 2.148 178.068 175.800 0.201 0.000 1.105 132 F CA 1.539 59.530 58.000 -0.015 0.000 1.239 132 F CB -0.478 38.333 39.000 -0.316 0.000 0.991 132 F HN 0.250 nan 8.300 nan 0.000 0.474 133 Y N -0.506 119.978 120.300 0.306 0.000 2.242 133 Y HA -0.229 4.321 4.550 -0.000 0.000 0.291 133 Y C 2.657 178.604 175.900 0.079 0.000 1.137 133 Y CA 2.196 60.415 58.100 0.198 0.000 1.181 133 Y CB -0.823 37.780 38.460 0.239 0.000 0.989 133 Y HN 0.226 nan 8.280 nan 0.000 0.527 134 H N -0.046 119.063 119.070 0.066 0.000 2.353 134 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 134 H C 2.220 177.406 175.328 -0.237 0.000 1.090 134 H CA 1.603 57.589 56.048 -0.103 0.000 1.327 134 H CB -0.453 29.217 29.762 -0.153 0.000 1.383 134 H HN 0.392 nan 8.280 nan 0.000 0.508 135 A N 0.661 123.378 122.820 -0.172 0.000 1.892 135 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 135 A C 1.566 178.913 177.584 -0.395 0.000 1.188 135 A CA 1.359 53.218 52.037 -0.298 0.000 0.631 135 A CB -0.964 17.906 19.000 -0.217 0.000 0.822 135 A HN 0.217 nan 8.150 nan 0.000 0.447 139 N N 1.990 120.408 118.700 -0.470 0.000 2.721 139 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 139 N C -0.101 175.187 175.510 -0.369 0.000 1.072 139 N CA 0.884 53.611 53.050 -0.538 0.000 0.710 139 N CB -0.869 37.075 38.487 -0.906 0.000 0.993 139 N HN 0.372 nan 8.380 nan 0.000 0.547 140 D N 0.260 120.460 120.400 -0.334 0.000 2.517 140 D HA 0.176 4.816 4.640 -0.000 0.000 0.220 140 D C 1.313 177.458 176.300 -0.258 0.000 1.158 140 D CA -0.198 53.634 54.000 -0.280 0.000 0.992 140 D CB 0.251 40.879 40.800 -0.287 0.000 1.058 140 D HN 0.126 nan 8.370 nan 0.000 0.516 141 V N 2.588 122.374 119.914 -0.214 0.000 2.490 141 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 141 V C 2.286 178.292 176.094 -0.147 0.000 1.061 141 V CA 1.710 63.909 62.300 -0.168 0.000 1.064 141 V CB -0.191 31.556 31.823 -0.128 0.000 0.670 141 V HN 0.452 nan 8.190 nan 0.000 0.461 142 S N 0.062 115.672 115.700 -0.150 0.000 2.356 142 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 142 S C 1.908 176.407 174.600 -0.167 0.000 1.032 142 S CA 1.493 59.614 58.200 -0.131 0.000 1.005 142 S CB -0.249 62.872 63.200 -0.132 0.000 0.867 142 S HN 0.465 nan 8.310 nan 0.000 0.449 143 I N 1.583 121.991 120.570 -0.270 0.000 2.179 143 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 143 I C 2.288 178.085 176.117 -0.534 0.000 1.088 143 I CA 1.164 62.194 61.300 -0.449 0.000 1.357 143 I CB -1.201 36.463 38.000 -0.561 0.000 1.051 143 I HN 0.180 nan 8.210 nan 0.000 0.409 144 V N 0.190 119.872 119.914 -0.387 0.000 2.358 144 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 144 V C 2.703 178.763 176.094 -0.057 0.000 1.047 144 V CA 1.954 64.100 62.300 -0.257 0.000 1.035 144 V CB -0.650 30.991 31.823 -0.303 0.000 0.658 144 V HN 0.382 nan 8.190 nan 0.000 0.452 145 S N -1.253 114.414 115.700 -0.055 0.000 2.370 145 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 145 S C 1.946 176.577 174.600 0.051 0.000 1.033 145 S CA 2.016 60.224 58.200 0.014 0.000 1.011 145 S CB -0.379 62.824 63.200 0.004 0.000 0.852 145 S HN 0.716 nan 8.310 nan 0.000 0.457 146 Y N 1.025 121.276 120.300 -0.080 0.000 2.163 146 Y HA -0.074 4.475 4.550 -0.000 0.000 0.288 146 Y C 1.762 177.723 175.900 0.101 0.000 1.136 146 Y CA 1.557 59.632 58.100 -0.042 0.000 1.147 146 Y CB -0.710 37.670 38.460 -0.133 0.000 0.987 146 Y HN 0.243 nan 8.280 nan 0.000 0.509 147 F N 0.410 120.290 119.950 -0.117 0.000 2.091 147 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 147 F C 2.324 178.064 175.800 -0.100 0.000 1.103 147 F CA 1.467 59.398 58.000 -0.115 0.000 1.228 147 F CB -1.371 37.714 39.000 0.142 0.000 0.984 147 F HN 0.101 nan 8.300 nan 0.000 0.477 148 L N -0.260 121.090 121.223 0.211 0.000 2.131 148 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 148 L C 2.443 179.325 176.870 0.021 0.000 1.092 148 L CA 1.485 56.390 54.840 0.109 0.000 0.759 148 L CB -0.860 41.273 42.059 0.122 0.000 0.903 148 L HN 0.223 nan 8.230 nan 0.000 0.435 149 S N -1.282 114.391 115.700 -0.046 0.000 2.547 149 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 149 S C 1.441 175.952 174.600 -0.148 0.000 0.980 149 S CA 0.672 58.826 58.200 -0.076 0.000 0.941 149 S CB -0.087 63.072 63.200 -0.069 0.000 0.763 149 S HN 0.415 nan 8.310 nan 0.000 0.532 150 E N 0.412 120.484 120.200 -0.213 0.000 2.526 150 E HA 0.352 4.702 4.350 -0.000 0.000 0.208 150 E C -0.077 176.327 176.600 -0.327 0.000 0.997 150 E CA -0.161 56.094 56.400 -0.240 0.000 0.961 150 E CB 0.450 29.987 29.700 -0.271 0.000 1.030 150 E HN 0.610 nan 8.360 nan 0.000 0.483 151 I N 4.836 125.236 120.570 -0.283 0.000 2.452 151 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 151 I C -1.908 173.941 176.117 -0.446 0.000 1.079 151 I CA -1.622 59.404 61.300 -0.458 0.000 1.387 151 I CB 0.387 38.315 38.000 -0.120 0.000 1.404 151 I HN -0.246 nan 8.210 nan 0.000 0.522 152 P HA 0.043 nan 4.420 nan 0.000 0.271 152 P C 0.729 177.944 177.300 -0.142 0.000 1.218 152 P CA -0.296 62.571 63.100 -0.389 0.000 0.780 152 P CB 0.958 32.400 31.700 -0.430 0.000 0.901 153 S N 1.364 117.024 115.700 -0.068 0.000 2.402 153 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 153 S C 1.363 175.971 174.600 0.014 0.000 1.030 153 S CA 1.872 60.065 58.200 -0.013 0.000 1.003 153 S CB -1.904 61.285 63.200 -0.017 0.000 0.813 153 S HN 0.575 nan 8.310 nan 0.000 0.477 154 T N 0.125 114.692 114.554 0.022 0.000 3.118 154 T HA 0.142 4.492 4.350 -0.000 0.000 0.269 154 T C -0.065 174.721 174.700 0.143 0.000 1.166 154 T CA 0.497 62.638 62.100 0.068 0.000 1.073 154 T CB -0.749 68.171 68.868 0.087 0.000 0.884 154 T HN 0.525 nan 8.240 nan 0.000 0.550 155 F N 2.819 122.750 119.950 -0.031 0.000 2.565 155 F HA 0.426 4.953 4.527 -0.000 0.000 0.313 155 F C -1.542 174.264 175.800 0.011 0.000 1.091 155 F CA -1.670 56.335 58.000 0.009 0.000 0.915 155 F CB 1.695 40.706 39.000 0.019 0.000 1.208 155 F HN -0.031 nan 8.300 nan 0.000 0.453 156 D N 6.515 126.489 120.400 -0.709 0.000 2.381 156 D HA 0.177 4.817 4.640 -0.000 0.000 0.235 156 D C -0.561 175.283 176.300 -0.760 0.000 1.068 156 D CA -0.342 53.363 54.000 -0.492 0.000 0.832 156 D CB 1.681 42.252 40.800 -0.382 0.000 1.101 156 D HN 0.718 nan 8.370 nan 0.000 0.515 157 L N 2.284 123.433 121.223 -0.123 0.000 2.615 157 L HA 0.103 4.443 4.340 -0.000 0.000 0.271 157 L C 1.366 178.128 176.870 -0.180 0.000 1.183 157 L CA -0.148 54.620 54.840 -0.119 0.000 0.933 157 L CB 0.669 42.712 42.059 -0.027 0.000 1.199 157 L HN 0.697 nan 8.230 nan 0.000 0.487 158 A N 6.138 128.806 122.820 -0.253 0.000 1.897 158 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 158 A C 1.668 179.238 177.584 -0.023 0.000 1.181 158 A CA 1.336 53.293 52.037 -0.133 0.000 0.620 158 A CB -0.356 18.570 19.000 -0.123 0.000 0.821 158 A HN 0.890 nan 8.150 nan 0.000 0.443 159 I N -2.365 118.206 120.570 0.002 0.000 3.646 159 I HA 0.130 4.300 4.170 -0.000 0.000 0.301 159 I C 1.655 177.898 176.117 0.210 0.000 1.276 159 I CA 0.142 61.523 61.300 0.135 0.000 1.254 159 I CB -0.252 37.883 38.000 0.225 0.000 1.020 159 I HN 0.129 nan 8.210 nan 0.000 0.473 160 L N 1.408 122.728 121.223 0.162 0.000 2.137 160 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 160 L C 2.163 179.162 176.870 0.214 0.000 1.085 160 L CA 1.985 56.950 54.840 0.208 0.000 0.760 160 L CB -0.383 41.789 42.059 0.190 0.000 0.893 160 L HN 0.388 nan 8.230 nan 0.000 0.434 161 L N -1.964 119.377 121.223 0.196 0.000 2.179 161 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 161 L C 2.344 179.348 176.870 0.223 0.000 1.096 161 L CA 0.979 55.936 54.840 0.195 0.000 0.779 161 L CB -0.494 41.678 42.059 0.187 0.000 0.922 161 L HN 0.207 nan 8.230 nan 0.000 0.443 162 S N -0.811 115.041 115.700 0.255 0.000 2.383 162 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 162 S C 2.126 176.966 174.600 0.400 0.000 1.026 162 S CA 1.126 59.517 58.200 0.317 0.000 0.981 162 S CB -0.480 62.892 63.200 0.288 0.000 0.818 162 S HN 0.431 nan 8.310 nan 0.000 0.472 163 C N 1.561 121.084 119.300 0.373 0.000 2.453 163 C HA 0.078 4.538 4.460 -0.000 0.000 0.277 163 C C 2.501 177.582 174.990 0.152 0.000 1.262 163 C CA 0.152 59.330 59.018 0.266 0.000 1.718 163 C CB -1.292 26.636 27.740 0.314 0.000 2.031 163 C HN 0.533 nan 8.230 nan 0.000 0.480 164 I N -0.026 120.639 120.570 0.158 0.000 2.163 164 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 164 I C 2.765 178.923 176.117 0.069 0.000 1.085 164 I CA 1.793 63.147 61.300 0.088 0.000 1.347 164 I CB -0.725 37.320 38.000 0.074 0.000 1.044 164 I HN 0.549 nan 8.210 nan 0.000 0.408 165 H N 0.845 119.944 119.070 0.048 0.000 2.289 165 H HA -0.243 4.313 4.556 -0.000 0.000 0.296 165 H C 2.314 177.644 175.328 0.002 0.000 1.091 165 H CA 2.408 58.475 56.048 0.032 0.000 1.274 165 H CB -0.091 29.715 29.762 0.074 0.000 1.364 165 H HN 0.258 nan 8.280 nan 0.000 0.490 166 I N 0.933 121.482 120.570 -0.035 0.000 2.315 166 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 166 I C 2.348 178.359 176.117 -0.176 0.000 1.117 166 I CA 1.394 62.611 61.300 -0.137 0.000 1.404 166 I CB -0.453 37.499 38.000 -0.080 0.000 1.071 166 I HN 0.244 nan 8.210 nan 0.000 0.419 167 T N 1.256 115.751 114.554 -0.098 0.000 2.652 167 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 167 T C 2.007 176.602 174.700 -0.176 0.000 1.039 167 T CA 2.026 64.082 62.100 -0.073 0.000 1.153 167 T CB -0.267 68.593 68.868 -0.015 0.000 0.863 167 T HN 0.225 nan 8.240 nan 0.000 0.428 168 I N 0.994 121.466 120.570 -0.164 0.000 2.179 168 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 168 I C 2.639 178.621 176.117 -0.225 0.000 1.088 168 I CA 1.342 62.542 61.300 -0.167 0.000 1.357 168 I CB -0.786 37.135 38.000 -0.132 0.000 1.051 168 I HN 0.277 nan 8.210 nan 0.000 0.409 169 K N 1.066 121.281 120.400 -0.308 0.000 2.089 169 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 169 K C 1.233 177.669 176.600 -0.273 0.000 1.048 169 K CA 1.688 57.790 56.287 -0.308 0.000 0.926 169 K CB 0.011 32.251 32.500 -0.434 0.000 0.714 169 K HN 0.361 nan 8.250 nan 0.000 0.448 170 N N -0.962 117.509 118.700 -0.382 0.000 2.214 170 N HA 0.063 4.803 4.740 -0.000 0.000 0.214 170 N C 0.189 175.291 175.510 -0.679 0.000 1.132 170 N CA 0.816 53.563 53.050 -0.505 0.000 0.856 170 N CB 1.426 39.574 38.487 -0.565 0.000 1.020 170 N HN 0.387 nan 8.380 nan 0.000 0.509 171 G N 1.150 109.676 108.800 -0.457 0.000 2.182 171 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 171 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 171 G C -0.511 174.288 174.900 -0.168 0.000 1.042 171 G CA -0.173 44.773 45.100 -0.258 0.000 0.775 171 G HN 0.615 nan 8.290 nan 0.000 0.501 172 H N -0.088 118.936 119.070 -0.077 0.000 2.882 172 H HA 0.366 4.922 4.556 -0.000 0.000 0.258 172 H C 1.718 177.009 175.328 -0.063 0.000 1.579 172 H CA -0.208 55.794 56.048 -0.077 0.000 1.340 172 H CB 1.069 30.769 29.762 -0.104 0.000 1.645 172 H HN 0.374 nan 8.280 nan 0.000 0.541 173 V N -0.141 119.809 119.914 0.059 0.000 2.453 173 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 173 V C 0.857 176.967 176.094 0.025 0.000 1.048 173 V CA 1.036 63.353 62.300 0.029 0.000 1.049 173 V CB 0.107 31.944 31.823 0.023 0.000 0.672 173 V HN 0.463 nan 8.190 nan 0.000 0.457 178 L N 1.286 122.523 121.223 0.023 0.000 2.012 178 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 178 L C 2.423 179.347 176.870 0.090 0.000 1.073 178 L CA 1.826 56.700 54.840 0.056 0.000 0.748 178 L CB -0.416 41.664 42.059 0.036 0.000 0.891 178 L HN 0.306 nan 8.230 nan 0.000 0.431 179 L N -0.714 120.546 121.223 0.062 0.000 2.083 179 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 179 L C 2.501 179.427 176.870 0.093 0.000 1.083 179 L CA 1.081 55.994 54.840 0.122 0.000 0.752 179 L CB -0.430 41.685 42.059 0.094 0.000 0.899 179 L HN 0.263 nan 8.230 nan 0.000 0.433 180 L N -0.594 120.563 121.223 -0.111 0.000 2.093 180 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 180 L C 2.194 178.942 176.870 -0.202 0.000 1.085 180 L CA 0.944 55.570 54.840 -0.357 0.000 0.755 180 L CB -0.516 40.931 42.059 -1.020 0.000 0.904 180 L HN 0.248 nan 8.230 nan 0.000 0.435 181 D N -1.050 119.343 120.400 -0.012 0.000 2.144 181 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 181 D C 0.898 177.288 176.300 0.149 0.000 0.978 181 D CA 0.778 54.877 54.000 0.165 0.000 0.833 181 D CB -0.117 40.791 40.800 0.180 0.000 0.961 181 D HN 0.185 nan 8.370 nan 0.000 0.470 185 S N 2.042 117.712 115.700 -0.050 0.000 2.489 185 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 185 S C 1.685 176.216 174.600 -0.114 0.000 0.995 185 S CA 1.416 59.583 58.200 -0.056 0.000 0.934 185 S CB -0.617 62.571 63.200 -0.021 0.000 0.771 185 S HN 0.638 nan 8.310 nan 0.000 0.522 186 T N -1.093 113.325 114.554 -0.225 0.000 3.176 186 T HA 0.297 4.647 4.350 -0.000 0.000 0.263 186 T C 0.230 174.841 174.700 -0.147 0.000 1.021 186 T CA -0.531 61.429 62.100 -0.232 0.000 0.905 186 T CB -0.572 68.033 68.868 -0.440 0.000 1.057 186 T HN 0.237 nan 8.240 nan 0.000 0.558 187 N N 3.044 121.696 118.700 -0.081 0.000 2.895 187 N HA 0.067 4.807 4.740 -0.000 0.000 0.277 187 N C 1.409 176.917 175.510 -0.003 0.000 1.185 187 N CA 0.212 53.248 53.050 -0.023 0.000 1.106 187 N CB 0.443 38.952 38.487 0.037 0.000 1.422 187 N HN 0.519 nan 8.380 nan 0.000 0.521 188 T N -1.480 113.056 114.554 -0.029 0.000 2.951 188 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 188 T C 1.254 175.942 174.700 -0.020 0.000 1.073 188 T CA 0.737 62.823 62.100 -0.023 0.000 1.134 188 T CB -0.185 68.661 68.868 -0.037 0.000 0.884 188 T HN 0.449 nan 8.240 nan 0.000 0.479 189 N N 1.669 120.352 118.700 -0.027 0.000 2.322 189 N HA -0.021 4.718 4.740 -0.000 0.000 0.194 189 N C 0.025 175.503 175.510 -0.052 0.000 1.126 189 N CA -0.035 52.991 53.050 -0.040 0.000 0.845 189 N CB -0.931 37.527 38.487 -0.047 0.000 0.976 189 N HN 0.384 nan 8.380 nan 0.000 0.475 190 N N 0.472 119.161 118.700 -0.018 0.000 2.716 190 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 190 N C -0.632 174.798 175.510 -0.134 0.000 1.033 190 N CA 1.087 54.125 53.050 -0.020 0.000 0.727 190 N CB -1.321 37.112 38.487 -0.091 0.000 0.950 190 N HN 0.733 nan 8.380 nan 0.000 0.541 191 S N -0.897 114.776 115.700 -0.045 0.000 2.730 191 S HA 0.659 5.129 4.470 -0.000 0.000 0.284 191 S C 0.664 175.283 174.600 0.032 0.000 1.153 191 S CA -0.978 57.188 58.200 -0.056 0.000 0.995 191 S CB 1.718 64.894 63.200 -0.039 0.000 1.058 191 S HN 0.233 nan 8.310 nan 0.000 0.552 192 L N 0.854 122.090 121.223 0.021 0.000 2.461 192 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 192 L C -0.118 176.823 176.870 0.119 0.000 1.197 192 L CA -0.452 54.432 54.840 0.074 0.000 0.836 192 L CB -0.062 42.022 42.059 0.042 0.000 1.105 192 L HN 0.560 nan 8.230 nan 0.000 0.477 193 L N 2.887 124.192 121.223 0.136 0.000 2.360 193 L HA 0.147 4.487 4.340 -0.000 0.000 0.276 193 L C -0.147 176.820 176.870 0.161 0.000 1.121 193 L CA -0.121 54.799 54.840 0.133 0.000 0.845 193 L CB 0.286 42.402 42.059 0.094 0.000 1.143 193 L HN 0.384 nan 8.230 nan 0.000 0.452 194 F N 5.375 125.343 119.950 0.030 0.000 2.434 194 F HA 0.309 4.836 4.527 0.000 0.000 0.358 194 F C -0.118 175.698 175.800 0.026 0.000 1.136 194 F CA -0.432 57.586 58.000 0.030 0.000 1.157 194 F CB 0.264 39.281 39.000 0.029 0.000 1.167 194 F HN 0.215 nan 8.300 nan 0.000 0.539 195 I N 10.216 130.541 120.570 -0.408 0.000 2.328 195 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 195 I C -1.391 174.360 176.117 -0.611 0.000 1.012 195 I CA -2.472 58.599 61.300 -0.383 0.000 1.195 195 I CB 1.219 39.089 38.000 -0.216 0.000 1.350 195 I HN 0.412 nan 8.210 nan 0.000 0.464 196 P HA -0.139 nan 4.420 nan 0.000 0.213 196 P C 0.235 177.406 177.300 -0.215 0.000 1.170 196 P CA 1.514 64.325 63.100 -0.482 0.000 0.898 196 P CB 0.276 31.879 31.700 -0.162 0.000 0.787 197 D N -0.556 119.784 120.400 -0.099 0.000 2.538 197 D HA 0.090 4.730 4.640 -0.000 0.000 0.234 197 D C 1.610 177.875 176.300 -0.058 0.000 1.191 197 D CA -0.176 53.808 54.000 -0.026 0.000 0.828 197 D CB -0.154 40.680 40.800 0.056 0.000 0.981 197 D HN 0.169 nan 8.370 nan 0.000 0.490 198 I N 1.345 121.857 120.570 -0.096 0.000 2.248 198 I HA -0.365 3.805 4.170 -0.000 0.000 0.248 198 I C 1.728 177.830 176.117 -0.025 0.000 1.107 198 I CA 1.642 62.895 61.300 -0.077 0.000 1.373 198 I CB 0.213 38.144 38.000 -0.116 0.000 1.055 198 I HN -0.133 nan 8.210 nan 0.000 0.418 199 K N 0.585 120.975 120.400 -0.015 0.000 2.113 199 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 199 K C 1.933 178.538 176.600 0.008 0.000 1.047 199 K CA 1.645 57.937 56.287 0.007 0.000 0.928 199 K CB -0.767 31.741 32.500 0.014 0.000 0.716 199 K HN 0.364 nan 8.250 nan 0.000 0.446 200 L N 0.317 121.539 121.223 -0.002 0.000 2.046 200 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 200 L C 2.508 179.365 176.870 -0.021 0.000 1.077 200 L CA 1.299 56.131 54.840 -0.012 0.000 0.747 200 L CB -0.485 41.555 42.059 -0.032 0.000 0.896 200 L HN 0.372 nan 8.230 nan 0.000 0.432 201 A N 0.030 122.838 122.820 -0.020 0.000 1.929 201 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 201 A C 2.058 179.652 177.584 0.016 0.000 1.176 201 A CA 1.031 53.062 52.037 -0.009 0.000 0.628 201 A CB -0.385 18.613 19.000 -0.003 0.000 0.816 201 A HN 0.286 nan 8.150 nan 0.000 0.444 202 I N 0.947 121.536 120.570 0.031 0.000 2.127 202 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 202 I C 1.793 177.920 176.117 0.017 0.000 1.075 202 I CA 1.786 63.108 61.300 0.037 0.000 1.334 202 I CB -1.744 36.282 38.000 0.043 0.000 1.040 202 I HN 0.277 nan 8.210 nan 0.000 0.405 203 D N 1.059 121.465 120.400 0.011 0.000 2.149 203 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 203 D C 1.833 178.132 176.300 -0.001 0.000 0.990 203 D CA 1.047 55.050 54.000 0.006 0.000 0.839 203 D CB -0.361 40.443 40.800 0.006 0.000 0.948 203 D HN 0.377 nan 8.370 nan 0.000 0.460 204 N N 0.661 119.356 118.700 -0.007 0.000 2.416 204 N HA -0.072 4.668 4.740 -0.000 0.000 0.177 204 N C 0.304 175.808 175.510 -0.010 0.000 1.036 204 N CA 0.168 53.210 53.050 -0.015 0.000 0.901 204 N CB 0.087 38.556 38.487 -0.029 0.000 0.976 204 N HN 0.205 nan 8.380 nan 0.000 0.444 205 K N 1.611 122.010 120.400 -0.002 0.000 3.689 205 K HA -0.176 4.144 4.320 -0.000 0.000 0.276 205 K C -1.103 175.496 176.600 -0.002 0.000 0.932 205 K CA 0.252 56.539 56.287 0.001 0.000 0.758 205 K CB -1.113 31.386 32.500 -0.003 0.000 1.500 205 K HN 0.159 nan 8.250 nan 0.000 0.448 206 D N 2.204 122.604 120.400 -0.000 0.000 2.411 206 D HA 0.075 4.715 4.640 -0.000 0.000 0.225 206 D C 1.474 177.781 176.300 0.012 0.000 1.156 206 D CA -0.531 53.468 54.000 -0.003 0.000 0.874 206 D CB 0.569 41.360 40.800 -0.014 0.000 1.034 206 D HN 0.158 nan 8.370 nan 0.000 0.502 207 I N 2.303 122.878 120.570 0.008 0.000 2.226 207 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 207 I C 1.493 177.625 176.117 0.025 0.000 1.100 207 I CA 0.908 62.215 61.300 0.012 0.000 1.374 207 I CB -0.810 37.189 38.000 -0.002 0.000 1.057 207 I HN 0.551 nan 8.210 nan 0.000 0.413 211 Q N 0.994 120.897 119.800 0.171 0.000 2.135 211 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 211 Q C 2.181 178.286 176.000 0.175 0.000 0.981 211 Q CA 2.159 58.051 55.803 0.149 0.000 0.856 211 Q CB -0.063 28.716 28.738 0.069 0.000 0.902 211 Q HN 0.595 nan 8.270 nan 0.000 0.425 212 A N 0.526 123.437 122.820 0.151 0.000 1.873 212 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 212 A C 2.040 179.767 177.584 0.238 0.000 1.186 212 A CA 0.941 53.084 52.037 0.176 0.000 0.616 212 A CB -0.652 18.426 19.000 0.129 0.000 0.823 212 A HN 0.287 nan 8.150 nan 0.000 0.442 213 L N -1.977 119.330 121.223 0.141 0.000 2.013 213 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 213 L C 2.208 179.090 176.870 0.019 0.000 1.073 213 L CA 1.462 56.317 54.840 0.025 0.000 0.753 213 L CB -0.514 41.462 42.059 -0.139 0.000 0.890 213 L HN 0.398 nan 8.230 nan 0.000 0.432 214 F N -0.260 119.748 119.950 0.097 0.000 2.802 214 F HA -0.060 4.467 4.527 -0.000 0.000 0.300 214 F C 2.135 177.953 175.800 0.030 0.000 1.168 214 F CA 0.702 58.731 58.000 0.048 0.000 1.433 214 F CB -0.314 38.680 39.000 -0.010 0.000 1.115 214 F HN -0.063 nan 8.300 nan 0.000 0.582 215 K N -0.971 119.531 120.400 0.171 0.000 2.366 215 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 215 K C -0.234 176.256 176.600 -0.184 0.000 1.044 215 K CA 0.581 56.848 56.287 -0.035 0.000 0.973 215 K CB 0.087 32.502 32.500 -0.142 0.000 0.767 215 K HN 0.194 nan 8.250 nan 0.000 0.475 216 Y N 0.396 120.710 120.300 0.024 0.000 2.534 216 Y HA 0.119 4.669 4.550 -0.000 0.000 0.329 216 Y C 0.288 176.235 175.900 0.080 0.000 1.154 216 Y CA -1.169 56.950 58.100 0.030 0.000 1.192 216 Y CB 0.904 39.371 38.460 0.011 0.000 1.275 216 Y HN -0.134 nan 8.280 nan 0.000 0.491 217 D N 2.808 123.376 120.400 0.280 0.000 2.688 217 D HA 0.144 4.784 4.640 -0.000 0.000 0.228 217 D C -0.122 176.357 176.300 0.299 0.000 1.116 217 D CA 0.204 54.412 54.000 0.346 0.000 1.023 217 D CB -0.685 40.288 40.800 0.289 0.000 1.100 217 D HN 0.389 nan 8.370 nan 0.000 0.487 218 I N -2.040 118.691 120.570 0.268 0.000 2.581 218 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 218 I C 0.654 176.881 176.117 0.182 0.000 1.047 218 I CA -0.822 60.554 61.300 0.127 0.000 1.374 218 I CB 0.829 38.781 38.000 -0.079 0.000 1.423 218 I HN -0.223 nan 8.210 nan 0.000 0.549 219 N N 5.469 124.244 118.700 0.126 0.000 2.421 219 N HA 0.148 4.888 4.740 -0.000 0.000 0.260 219 N C 0.597 176.157 175.510 0.083 0.000 1.173 219 N CA -0.267 52.885 53.050 0.170 0.000 0.960 219 N CB 0.465 39.086 38.487 0.223 0.000 1.273 219 N HN 0.794 nan 8.380 nan 0.000 0.497 220 I N 0.362 120.928 120.570 -0.007 0.000 3.564 220 I HA 0.050 4.220 4.170 -0.000 0.000 0.294 220 I C 0.159 176.135 176.117 -0.236 0.000 1.289 220 I CA 0.357 61.558 61.300 -0.166 0.000 1.325 220 I CB -0.219 37.666 38.000 -0.191 0.000 1.039 220 I HN 0.215 nan 8.210 nan 0.000 0.474 221 Y N 1.390 121.786 120.300 0.161 0.000 2.522 221 Y HA 0.136 4.686 4.550 0.000 0.000 0.277 221 Y C 2.480 178.448 175.900 0.114 0.000 1.104 221 Y CA 0.555 58.734 58.100 0.132 0.000 1.260 221 Y CB -0.204 38.334 38.460 0.130 0.000 1.151 221 Y HN 0.221 nan 8.280 nan 0.000 0.539 222 S N -0.307 115.556 115.700 0.271 0.000 2.685 222 S HA 0.492 4.962 4.470 -0.000 0.000 0.240 222 S C 1.092 175.812 174.600 0.199 0.000 0.967 222 S CA 0.156 58.499 58.200 0.239 0.000 1.009 222 S CB -0.135 63.241 63.200 0.294 0.000 0.776 222 S HN 0.278 nan 8.310 nan 0.000 0.467 223 A N 1.147 124.044 122.820 0.130 0.000 2.469 223 A HA 0.410 4.730 4.320 -0.000 0.000 0.245 223 A C 0.393 178.019 177.584 0.070 0.000 1.221 223 A CA -0.630 51.453 52.037 0.076 0.000 0.946 223 A CB -0.190 18.823 19.000 0.022 0.000 1.049 223 A HN 0.401 nan 8.150 nan 0.000 0.529 224 N N 0.006 118.758 118.700 0.086 0.000 2.669 224 N HA -0.152 4.588 4.740 -0.000 0.000 0.266 224 N C 0.314 175.855 175.510 0.052 0.000 1.024 224 N CA 0.619 53.711 53.050 0.071 0.000 0.766 224 N CB -1.375 37.150 38.487 0.062 0.000 0.898 224 N HN 0.557 nan 8.380 nan 0.000 0.548 225 L N 0.148 121.400 121.223 0.047 0.000 2.567 225 L HA -0.011 4.329 4.340 -0.000 0.000 0.225 225 L C 2.157 179.042 176.870 0.024 0.000 1.119 225 L CA 0.351 55.210 54.840 0.032 0.000 0.871 225 L CB 0.015 42.088 42.059 0.023 0.000 1.036 225 L HN 0.437 nan 8.230 nan 0.000 0.459 226 E N -0.291 119.926 120.200 0.029 0.000 2.274 226 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 226 E C 0.926 177.537 176.600 0.019 0.000 0.996 226 E CA 0.678 57.090 56.400 0.020 0.000 0.840 226 E CB -0.217 29.501 29.700 0.030 0.000 0.772 226 E HN 0.512 nan 8.360 nan 0.000 0.491 227 N N 1.544 120.259 118.700 0.025 0.000 2.381 227 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 227 N C 1.935 177.455 175.510 0.017 0.000 1.025 227 N CA 1.525 54.588 53.050 0.022 0.000 0.888 227 N CB 0.409 38.911 38.487 0.025 0.000 0.965 227 N HN 0.312 nan 8.380 nan 0.000 0.438 228 V N -1.818 118.106 119.914 0.017 0.000 3.621 228 V HA 0.215 4.335 4.120 -0.000 0.000 0.285 228 V C 1.667 177.765 176.094 0.007 0.000 1.346 228 V CA 0.243 62.552 62.300 0.014 0.000 1.104 228 V CB -0.543 31.292 31.823 0.020 0.000 0.913 228 V HN 0.029 nan 8.190 nan 0.000 0.432 229 L N -0.072 121.154 121.223 0.005 0.000 2.362 229 L HA 0.114 4.453 4.340 -0.000 0.000 0.219 229 L C 1.919 178.789 176.870 -0.000 0.000 1.134 229 L CA 1.303 56.143 54.840 -0.001 0.000 0.807 229 L CB -0.114 41.945 42.059 -0.001 0.000 0.927 229 L HN 0.361 nan 8.230 nan 0.000 0.447 230 L N -1.443 119.782 121.223 0.002 0.000 2.667 230 L HA 0.105 4.445 4.340 -0.000 0.000 0.232 230 L C 1.090 177.961 176.870 0.001 0.000 1.138 230 L CA -0.286 54.555 54.840 0.002 0.000 0.921 230 L CB 0.001 42.062 42.059 0.004 0.000 1.180 230 L HN 0.078 nan 8.230 nan 0.000 0.487 231 D N 0.313 120.713 120.400 0.001 0.000 2.255 231 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 231 D C 0.324 176.622 176.300 -0.003 0.000 0.997 231 D CA 1.066 55.066 54.000 0.001 0.000 0.906 231 D CB 0.369 41.172 40.800 0.004 0.000 1.047 231 D HN 0.143 nan 8.370 nan 0.000 0.458 232 D N -1.213 119.183 120.400 -0.007 0.000 2.593 232 D HA 0.512 5.151 4.640 -0.000 0.000 0.251 232 D C 0.240 176.527 176.300 -0.022 0.000 1.140 232 D CA -0.473 53.519 54.000 -0.013 0.000 0.855 232 D CB 1.804 42.596 40.800 -0.012 0.000 1.267 232 D HN -0.014 nan 8.370 nan 0.000 0.532 233 A N 3.468 126.274 122.820 -0.023 0.000 1.929 233 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 233 A C 1.827 179.385 177.584 -0.043 0.000 1.176 233 A CA 1.114 53.135 52.037 -0.027 0.000 0.628 233 A CB -0.475 18.512 19.000 -0.020 0.000 0.816 233 A HN 0.766 nan 8.150 nan 0.000 0.444 234 E N 0.052 120.225 120.200 -0.045 0.000 2.085 234 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 234 E C 1.799 178.342 176.600 -0.094 0.000 0.994 234 E CA 1.513 57.876 56.400 -0.062 0.000 0.801 234 E CB -0.208 29.462 29.700 -0.050 0.000 0.743 234 E HN 0.677 nan 8.360 nan 0.000 0.453 235 I N 0.619 121.140 120.570 -0.081 0.000 2.333 235 I HA -0.156 4.014 4.170 -0.000 0.000 0.246 235 I C 2.613 178.651 176.117 -0.132 0.000 1.106 235 I CA 0.709 61.943 61.300 -0.110 0.000 1.411 235 I CB -0.375 37.596 38.000 -0.049 0.000 1.082 235 I HN 0.164 nan 8.210 nan 0.000 0.420 236 A N 1.011 123.783 122.820 -0.079 0.000 1.908 236 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 236 A C 1.718 179.249 177.584 -0.089 0.000 1.181 236 A CA 1.212 53.211 52.037 -0.064 0.000 0.627 236 A CB -0.470 18.510 19.000 -0.033 0.000 0.818 236 A HN 0.347 nan 8.150 nan 0.000 0.445 240 I N 1.942 122.482 120.570 -0.050 0.000 2.179 240 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 240 I C 2.425 178.523 176.117 -0.031 0.000 1.088 240 I CA 1.987 63.298 61.300 0.019 0.000 1.357 240 I CB -0.105 37.910 38.000 0.024 0.000 1.051 240 I HN 0.299 nan 8.210 nan 0.000 0.409 241 E N 0.892 121.027 120.200 -0.109 0.000 2.118 241 E HA -0.314 4.036 4.350 -0.000 0.000 0.195 241 E C 2.070 178.583 176.600 -0.145 0.000 0.992 241 E CA 1.464 57.781 56.400 -0.139 0.000 0.804 241 E CB 0.130 29.736 29.700 -0.157 0.000 0.741 241 E HN 0.151 nan 8.360 nan 0.000 0.458 242 K N -0.262 120.056 120.400 -0.138 0.000 2.001 242 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 242 K C 2.050 178.448 176.600 -0.336 0.000 1.048 242 K CA 1.905 58.049 56.287 -0.239 0.000 0.932 242 K CB -0.542 31.929 32.500 -0.047 0.000 0.715 242 K HN 0.179 nan 8.250 nan 0.000 0.437 243 H N -0.234 118.744 119.070 -0.153 0.000 2.319 243 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 243 H C 1.701 177.078 175.328 0.081 0.000 1.097 243 H CA 2.335 58.433 56.048 0.082 0.000 1.285 243 H CB -0.390 29.456 29.762 0.140 0.000 1.368 243 H HN 0.019 nan 8.280 nan 0.000 0.495 244 V N 0.740 120.581 119.914 -0.121 0.000 2.287 244 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 244 V C 2.368 178.369 176.094 -0.155 0.000 1.053 244 V CA 2.335 64.484 62.300 -0.251 0.000 1.027 244 V CB -0.560 31.044 31.823 -0.366 0.000 0.646 244 V HN 0.521 nan 8.190 nan 0.000 0.447 245 E N -0.957 119.159 120.200 -0.139 0.000 2.058 245 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 245 E C 2.210 178.846 176.600 0.060 0.000 0.997 245 E CA 1.704 58.056 56.400 -0.080 0.000 0.801 245 E CB -0.193 29.416 29.700 -0.152 0.000 0.746 245 E HN 0.661 nan 8.360 nan 0.000 0.450 246 Y N 0.740 121.057 120.300 0.029 0.000 2.333 246 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 246 Y C 1.865 177.772 175.900 0.012 0.000 1.144 246 Y CA 0.820 58.964 58.100 0.074 0.000 1.228 246 Y CB -0.147 38.427 38.460 0.191 0.000 0.985 246 Y HN -0.059 nan 8.280 nan 0.000 0.542 247 K N -0.440 120.011 120.400 0.085 0.000 2.432 247 K HA -0.013 4.307 4.320 -0.000 0.000 0.196 247 K C 1.606 178.226 176.600 0.033 0.000 1.038 247 K CA 1.109 57.405 56.287 0.015 0.000 0.986 247 K CB 0.052 32.513 32.500 -0.065 0.000 0.782 247 K HN 0.269 nan 8.250 nan 0.000 0.485 248 S N -0.607 115.119 115.700 0.042 0.000 2.540 248 S HA 0.051 4.521 4.470 -0.000 0.000 0.222 248 S C 0.140 174.776 174.600 0.061 0.000 1.008 248 S CA -0.493 57.730 58.200 0.038 0.000 0.939 248 S CB 0.276 63.484 63.200 0.014 0.000 0.865 248 S HN 0.018 nan 8.310 nan 0.000 0.499 249 D N 2.852 123.314 120.400 0.103 0.000 2.277 249 D HA 0.324 4.964 4.640 -0.000 0.000 0.249 249 D C 1.309 177.683 176.300 0.123 0.000 1.134 249 D CA 0.154 54.231 54.000 0.128 0.000 0.863 249 D CB 1.805 42.728 40.800 0.205 0.000 1.143 249 D HN 0.210 nan 8.370 nan 0.000 0.458 250 S N 3.396 119.160 115.700 0.106 0.000 2.419 250 S HA -0.245 4.225 4.470 -0.000 0.000 0.233 250 S C 1.979 176.647 174.600 0.114 0.000 1.016 250 S CA 0.491 58.743 58.200 0.087 0.000 0.974 250 S CB -0.579 62.662 63.200 0.068 0.000 0.786 250 S HN 0.664 nan 8.310 nan 0.000 0.492 251 Y N 3.413 123.724 120.300 0.017 0.000 2.421 251 Y HA -0.087 4.463 4.550 -0.000 0.000 0.292 251 Y C 2.456 178.347 175.900 -0.016 0.000 1.136 251 Y CA 1.538 59.642 58.100 0.006 0.000 1.255 251 Y CB -0.131 38.342 38.460 0.022 0.000 0.991 251 Y HN 0.599 nan 8.280 nan 0.000 0.552 252 T N -4.333 110.276 114.554 0.093 0.000 2.992 252 T HA 0.050 4.400 4.350 -0.000 0.000 0.255 252 T C 1.572 176.259 174.700 -0.022 0.000 0.938 252 T CA 0.138 62.229 62.100 -0.016 0.000 0.895 252 T CB -0.288 68.574 68.868 -0.010 0.000 1.221 252 T HN 0.327 nan 8.240 nan 0.000 0.512 253 K N 1.576 121.991 120.400 0.025 0.000 2.209 253 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 253 K C 0.849 177.439 176.600 -0.017 0.000 1.048 253 K CA 1.525 57.823 56.287 0.017 0.000 0.940 253 K CB -0.183 32.337 32.500 0.033 0.000 0.729 253 K HN 0.240 nan 8.250 nan 0.000 0.451 254 D N 1.024 121.403 120.400 -0.034 0.000 2.363 254 D HA 0.148 4.788 4.640 -0.000 0.000 0.214 254 D C 0.185 176.442 176.300 -0.070 0.000 1.093 254 D CA -0.066 53.907 54.000 -0.045 0.000 0.837 254 D CB 0.321 41.099 40.800 -0.036 0.000 0.948 254 D HN 0.170 nan 8.370 nan 0.000 0.507 255 L N 1.426 122.592 121.223 -0.095 0.000 2.456 255 L HA 0.002 4.341 4.340 -0.000 0.000 0.272 255 L C 1.847 178.649 176.870 -0.115 0.000 1.189 255 L CA -0.151 54.617 54.840 -0.119 0.000 0.846 255 L CB 0.923 42.890 42.059 -0.154 0.000 1.111 255 L HN -0.136 nan 8.230 nan 0.000 0.475 256 D N 2.051 122.390 120.400 -0.102 0.000 2.149 256 D HA -0.211 4.429 4.640 -0.000 0.000 0.198 256 D C 1.895 178.121 176.300 -0.124 0.000 0.990 256 D CA 1.456 55.402 54.000 -0.091 0.000 0.839 256 D CB 0.322 41.080 40.800 -0.071 0.000 0.948 256 D HN 0.543 nan 8.370 nan 0.000 0.460 257 I N 0.049 120.524 120.570 -0.159 0.000 2.361 257 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 257 I C 2.237 178.054 176.117 -0.499 0.000 1.133 257 I CA 0.785 61.943 61.300 -0.236 0.000 1.413 257 I CB 0.086 37.994 38.000 -0.153 0.000 1.073 257 I HN -0.114 nan 8.210 nan 0.000 0.424 258 V N 0.120 119.778 119.914 -0.427 0.000 2.500 258 V HA -0.120 4.000 4.120 -0.000 0.000 0.243 258 V C 2.498 178.483 176.094 -0.181 0.000 1.039 258 V CA 1.115 63.158 62.300 -0.429 0.000 1.053 258 V CB -0.713 30.988 31.823 -0.203 0.000 0.695 258 V HN 0.246 nan 8.190 nan 0.000 0.463 259 K N 1.265 121.593 120.400 -0.119 0.000 2.032 259 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 259 K C 0.708 177.288 176.600 -0.034 0.000 1.048 259 K CA 1.563 57.819 56.287 -0.052 0.000 0.927 259 K CB -0.502 31.970 32.500 -0.047 0.000 0.712 259 K HN 0.550 nan 8.250 nan 0.000 0.441 260 N N 1.741 120.406 118.700 -0.059 0.000 2.908 260 N HA 0.032 4.772 4.740 -0.000 0.000 0.316 260 N C -0.858 174.637 175.510 -0.026 0.000 1.619 260 N CA -0.422 52.611 53.050 -0.028 0.000 1.045 260 N CB 0.222 38.694 38.487 -0.024 0.000 1.357 260 N HN 0.251 nan 8.380 nan 0.000 0.501 261 N N -0.580 118.114 118.700 -0.011 0.000 2.515 261 N HA 0.152 4.892 4.740 -0.000 0.000 0.279 261 N C 0.132 175.694 175.510 0.087 0.000 1.164 261 N CA -0.577 52.498 53.050 0.042 0.000 0.982 261 N CB 1.066 39.614 38.487 0.102 0.000 1.170 261 N HN 0.040 nan 8.380 nan 0.000 0.474 262 K N 0.675 121.139 120.400 0.108 0.000 2.387 262 K HA 0.156 4.476 4.320 -0.000 0.000 0.198 262 K C 0.477 177.112 176.600 0.057 0.000 1.022 262 K CA -0.078 56.253 56.287 0.074 0.000 1.128 262 K CB 0.019 32.560 32.500 0.068 0.000 0.853 262 K HN 0.352 nan 8.250 nan 0.000 0.523 263 L N 1.400 122.656 121.223 0.055 0.000 2.049 263 L HA -0.112 4.228 4.340 -0.000 0.000 0.203 263 L C 1.634 178.480 176.870 -0.040 0.000 1.074 263 L CA 1.707 56.523 54.840 -0.039 0.000 0.749 263 L CB -0.295 41.630 42.059 -0.223 0.000 0.907 263 L HN 0.124 nan 8.230 nan 0.000 0.439 264 D N -0.460 119.941 120.400 0.002 0.000 2.203 264 D HA -0.256 4.384 4.640 -0.000 0.000 0.199 264 D C 2.054 178.358 176.300 0.007 0.000 0.997 264 D CA 1.250 55.279 54.000 0.048 0.000 0.863 264 D CB 0.070 40.943 40.800 0.121 0.000 0.928 264 D HN 0.344 nan 8.370 nan 0.000 0.458 265 E N 0.738 120.946 120.200 0.014 0.000 2.051 265 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 265 E C 2.132 178.731 176.600 -0.002 0.000 0.991 265 E CA 0.855 57.259 56.400 0.006 0.000 0.799 265 E CB -0.296 29.412 29.700 0.014 0.000 0.748 265 E HN 0.266 nan 8.360 nan 0.000 0.449 266 I N 0.286 120.856 120.570 0.000 0.000 2.406 266 I HA -0.154 4.016 4.170 -0.000 0.000 0.249 266 I C 2.231 178.346 176.117 -0.004 0.000 1.122 266 I CA 0.725 62.025 61.300 -0.000 0.000 1.431 266 I CB -0.296 37.706 38.000 0.004 0.000 1.087 266 I HN 0.189 nan 8.210 nan 0.000 0.424 267 I N 0.476 121.042 120.570 -0.007 0.000 2.226 267 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 267 I C 2.549 178.647 176.117 -0.032 0.000 1.100 267 I CA 1.282 62.580 61.300 -0.004 0.000 1.374 267 I CB -0.278 37.734 38.000 0.020 0.000 1.057 267 I HN 0.127 nan 8.210 nan 0.000 0.413 268 S N 0.393 116.064 115.700 -0.049 0.000 2.402 268 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 268 S C 1.880 176.461 174.600 -0.031 0.000 1.021 268 S CA 0.916 59.082 58.200 -0.056 0.000 0.974 268 S CB -0.081 63.086 63.200 -0.055 0.000 0.800 268 S HN 0.306 nan 8.310 nan 0.000 0.484 269 K N 1.317 121.706 120.400 -0.019 0.000 2.366 269 K HA 0.187 4.506 4.320 -0.000 0.000 0.198 269 K C -0.044 176.551 176.600 -0.007 0.000 1.044 269 K CA 0.396 56.677 56.287 -0.010 0.000 0.973 269 K CB -0.293 32.203 32.500 -0.005 0.000 0.767 269 K HN 0.361 nan 8.250 nan 0.000 0.475 270 N N 0.122 118.818 118.700 -0.006 0.000 2.319 270 N HA 0.113 4.853 4.740 -0.000 0.000 0.305 270 N C 0.572 176.083 175.510 0.001 0.000 1.103 270 N CA -0.480 52.570 53.050 -0.001 0.000 0.815 270 N CB 2.020 40.509 38.487 0.003 0.000 1.288 270 N HN -0.283 nan 8.380 nan 0.000 0.493 271 K N 1.139 121.541 120.400 0.003 0.000 2.098 271 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 271 K C 1.317 177.924 176.600 0.012 0.000 1.051 271 K CA 0.983 57.273 56.287 0.005 0.000 0.957 271 K CB 0.198 32.700 32.500 0.004 0.000 0.738 271 K HN 0.625 nan 8.250 nan 0.000 0.447 272 E N 1.230 121.436 120.200 0.011 0.000 2.077 272 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 272 E C 1.962 178.576 176.600 0.024 0.000 0.989 272 E CA 1.197 57.605 56.400 0.014 0.000 0.800 272 E CB -0.242 29.463 29.700 0.008 0.000 0.746 272 E HN 0.213 nan 8.360 nan 0.000 0.452 273 L N -0.025 121.214 121.223 0.026 0.000 2.131 273 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 273 L C 2.848 179.764 176.870 0.077 0.000 1.092 273 L CA 1.267 56.134 54.840 0.045 0.000 0.759 273 L CB -0.477 41.603 42.059 0.035 0.000 0.903 273 L HN 0.143 nan 8.230 nan 0.000 0.435 274 R N -0.184 120.345 120.500 0.048 0.000 2.066 274 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 274 R C 1.103 177.455 176.300 0.087 0.000 1.131 274 R CA 0.537 56.667 56.100 0.050 0.000 0.955 274 R CB -0.387 29.917 30.300 0.007 0.000 0.851 274 R HN 0.088 nan 8.270 nan 0.000 0.432 278 V N 1.575 121.669 119.914 0.300 0.000 2.759 278 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 278 V C 0.942 177.076 176.094 0.068 0.000 1.080 278 V CA 2.867 65.285 62.300 0.197 0.000 1.101 278 V CB -0.638 31.279 31.823 0.156 0.000 0.698 278 V HN 0.564 nan 8.190 nan 0.000 0.477 279 N N -1.385 117.337 118.700 0.038 0.000 2.446 279 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 279 N C 1.645 177.134 175.510 -0.035 0.000 1.054 279 N CA 1.252 54.303 53.050 0.001 0.000 0.905 279 N CB -0.192 38.295 38.487 0.001 0.000 0.973 279 N HN 0.515 nan 8.380 nan 0.000 0.448 280 C N -0.592 118.665 119.300 -0.072 0.000 2.475 280 C HA 0.046 4.506 4.460 -0.000 0.000 0.279 280 C C 2.521 177.439 174.990 -0.121 0.000 1.322 280 C CA 0.252 59.197 59.018 -0.122 0.000 1.734 280 C CB -0.638 26.983 27.740 -0.200 0.000 2.005 280 C HN 0.261 nan 8.230 nan 0.000 0.495 281 V N 0.649 120.493 119.914 -0.117 0.000 2.594 281 V HA -0.084 4.036 4.120 -0.000 0.000 0.253 281 V C 0.950 177.025 176.094 -0.031 0.000 1.069 281 V CA 1.768 64.026 62.300 -0.071 0.000 1.082 281 V CB -0.500 31.320 31.823 -0.006 0.000 0.680 281 V HN 0.483 nan 8.190 nan 0.000 0.469 282 K N 0.000 120.386 120.400 -0.023 0.000 2.780 282 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 282 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 282 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543