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 139l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFCQD VDAAVRGILR NAKLKPVYDS LDCVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.738 176.300 -0.936 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.870 0.000 0.988 1 M CB 0.000 31.713 32.600 -1.478 0.000 1.302 2 N N 2.167 120.401 118.700 -0.777 0.000 3.039 2 N HA 0.496 5.235 4.740 -0.001 0.000 0.257 2 N C -0.082 175.240 175.510 -0.315 0.000 1.497 2 N CA -0.733 52.079 53.050 -0.398 0.000 0.861 2 N CB 0.278 38.716 38.487 -0.081 0.000 1.479 2 N HN 0.552 nan 8.380 nan 0.000 0.547 3 I N -0.296 120.216 120.570 -0.096 0.000 2.194 3 I HA -0.051 4.118 4.170 -0.001 0.000 0.246 3 I C 1.151 177.116 176.117 -0.255 0.000 1.093 3 I CA 1.471 62.667 61.300 -0.174 0.000 1.355 3 I CB -0.571 37.296 38.000 -0.223 0.000 1.046 3 I HN 0.608 nan 8.210 nan 0.000 0.413 4 F N 0.957 120.841 119.950 -0.110 0.000 2.113 4 F HA -0.162 4.364 4.527 -0.001 0.000 0.297 4 F C 2.542 178.393 175.800 0.085 0.000 1.103 4 F CA 1.890 59.886 58.000 -0.007 0.000 1.248 4 F CB -0.742 38.236 39.000 -0.037 0.000 0.999 4 F HN 0.116 nan 8.300 nan 0.000 0.475 5 E N -0.218 120.045 120.200 0.104 0.000 2.106 5 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 5 E C 2.220 178.756 176.600 -0.108 0.000 0.984 5 E CA 1.237 57.626 56.400 -0.019 0.000 0.806 5 E CB -0.288 29.324 29.700 -0.146 0.000 0.750 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.711 120.160 119.600 -0.251 0.000 2.086 6 M HA -0.182 4.297 4.480 -0.001 0.000 0.261 6 M C 2.127 178.324 176.300 -0.171 0.000 1.067 6 M CA 1.489 56.553 55.300 -0.394 0.000 1.116 6 M CB 0.000 32.296 32.600 -0.507 0.000 1.348 6 M HN 0.118 nan 8.290 nan 0.000 0.407 7 L N -0.199 120.957 121.223 -0.112 0.000 2.141 7 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 7 L C 2.624 179.432 176.870 -0.104 0.000 1.094 7 L CA 1.196 55.969 54.840 -0.113 0.000 0.763 7 L CB -0.561 41.377 42.059 -0.203 0.000 0.908 7 L HN 0.348 nan 8.230 nan 0.000 0.437 8 R N 0.712 121.173 120.500 -0.065 0.000 2.105 8 R HA -0.168 4.171 4.340 -0.001 0.000 0.239 8 R C 2.048 178.305 176.300 -0.072 0.000 1.135 8 R CA 1.620 57.626 56.100 -0.157 0.000 0.967 8 R CB -0.403 29.850 30.300 -0.079 0.000 0.861 8 R HN 0.278 nan 8.270 nan 0.000 0.442 9 I N 0.467 121.036 120.570 -0.002 0.000 2.202 9 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 9 I C 1.481 177.643 176.117 0.075 0.000 1.091 9 I CA 1.420 62.754 61.300 0.056 0.000 1.368 9 I CB -0.259 37.835 38.000 0.158 0.000 1.058 9 I HN 0.199 nan 8.210 nan 0.000 0.410 10 D N 0.426 120.892 120.400 0.110 0.000 2.178 10 D HA -0.133 4.506 4.640 -0.001 0.000 0.202 10 D C 2.019 178.362 176.300 0.072 0.000 0.974 10 D CA 1.086 55.156 54.000 0.116 0.000 0.841 10 D CB -0.020 40.879 40.800 0.165 0.000 0.953 10 D HN 0.369 nan 8.370 nan 0.000 0.478 11 E N -0.171 120.045 120.200 0.028 0.000 2.389 11 E HA 0.234 4.583 4.350 -0.001 0.000 0.199 11 E C 1.364 177.967 176.600 0.005 0.000 0.978 11 E CA 0.462 56.893 56.400 0.051 0.000 0.912 11 E CB 0.952 30.684 29.700 0.052 0.000 0.907 11 E HN 0.179 nan 8.360 nan 0.000 0.494 12 G N 1.710 110.480 108.800 -0.050 0.000 2.741 12 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.222 12 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.222 12 G C -0.949 173.890 174.900 -0.103 0.000 1.364 12 G CA -0.131 44.921 45.100 -0.080 0.000 0.866 12 G HN 0.192 nan 8.290 nan 0.000 0.555 13 L N -0.371 120.788 121.223 -0.106 0.000 2.516 13 L HA 0.865 5.204 4.340 -0.001 0.000 0.267 13 L C -0.296 176.521 176.870 -0.088 0.000 0.957 13 L CA -0.632 54.158 54.840 -0.083 0.000 0.860 13 L CB 1.771 43.782 42.059 -0.079 0.000 1.265 13 L HN 0.843 nan 8.230 nan 0.000 0.403 14 R N 5.264 125.733 120.500 -0.053 0.000 2.575 14 R HA 0.526 4.865 4.340 -0.001 0.000 0.293 14 R C -0.043 176.305 176.300 0.081 0.000 0.983 14 R CA -0.718 55.352 56.100 -0.050 0.000 0.887 14 R CB 1.972 32.114 30.300 -0.264 0.000 1.184 14 R HN 0.722 nan 8.270 nan 0.000 0.445 15 L N 1.425 122.683 121.223 0.059 0.000 2.607 15 L HA 0.204 4.544 4.340 -0.001 0.000 0.228 15 L C 0.384 177.308 176.870 0.090 0.000 1.123 15 L CA 0.313 55.196 54.840 0.071 0.000 0.890 15 L CB -0.093 41.989 42.059 0.038 0.000 1.103 15 L HN 0.372 nan 8.230 nan 0.000 0.468 16 K N 0.673 121.147 120.400 0.123 0.000 2.318 16 K HA 0.454 4.773 4.320 -0.001 0.000 0.249 16 K C -0.337 176.392 176.600 0.214 0.000 0.942 16 K CA -0.588 55.775 56.287 0.128 0.000 0.808 16 K CB 1.549 34.105 32.500 0.094 0.000 1.189 16 K HN -0.121 nan 8.250 nan 0.000 0.428 17 I N 4.875 125.539 120.570 0.157 0.000 2.845 17 I HA -0.031 4.138 4.170 -0.001 0.000 0.296 17 I C -0.229 176.054 176.117 0.278 0.000 1.216 17 I CA 0.600 61.999 61.300 0.165 0.000 1.438 17 I CB -0.186 37.847 38.000 0.056 0.000 1.342 17 I HN 0.650 nan 8.210 nan 0.000 0.577 18 Y N 4.284 124.689 120.300 0.176 0.000 2.644 18 Y HA 0.641 5.190 4.550 -0.001 0.000 0.338 18 Y C -1.134 174.866 175.900 0.167 0.000 1.119 18 Y CA -1.641 56.552 58.100 0.156 0.000 1.060 18 Y CB 0.897 39.411 38.460 0.090 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.472 19 K N 2.198 122.686 120.400 0.146 0.000 2.159 19 K HA 0.208 4.528 4.320 -0.001 0.000 0.266 19 K C -0.811 175.831 176.600 0.070 0.000 0.975 19 K CA -0.790 55.461 56.287 -0.060 0.000 0.865 19 K CB 1.199 33.626 32.500 -0.121 0.000 1.087 19 K HN 0.877 nan 8.250 nan 0.000 0.446 20 D N 0.640 121.012 120.400 -0.047 0.000 2.398 20 D HA -0.075 4.564 4.640 -0.001 0.000 0.264 20 D C 1.145 177.456 176.300 0.017 0.000 1.263 20 D CA -0.116 53.928 54.000 0.073 0.000 1.037 20 D CB 0.087 40.924 40.800 0.061 0.000 1.101 20 D HN 0.576 nan 8.370 nan 0.000 0.551 21 T N -2.845 111.735 114.554 0.043 0.000 2.849 21 T HA -0.150 4.199 4.350 -0.001 0.000 0.270 21 T C 1.050 175.702 174.700 -0.080 0.000 1.066 21 T CA 1.000 63.101 62.100 0.002 0.000 1.130 21 T CB -0.236 68.654 68.868 0.036 0.000 0.864 21 T HN 0.419 nan 8.240 nan 0.000 0.481 22 E N 0.827 120.928 120.200 -0.166 0.000 2.474 22 E HA 0.259 4.608 4.350 -0.001 0.000 0.195 22 E C 1.593 177.818 176.600 -0.625 0.000 1.039 22 E CA 0.513 56.691 56.400 -0.372 0.000 0.881 22 E CB 0.135 29.571 29.700 -0.440 0.000 0.970 22 E HN 0.741 nan 8.360 nan 0.000 0.486 23 G N 1.277 109.814 108.800 -0.439 0.000 2.143 23 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.249 23 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.249 23 G C -0.280 174.333 174.900 -0.478 0.000 0.981 23 G CA 0.034 44.890 45.100 -0.407 0.000 0.665 23 G HN 0.146 nan 8.290 nan 0.000 0.528 24 Y N -0.335 119.841 120.300 -0.206 0.000 2.334 24 Y HA 0.618 5.167 4.550 -0.001 0.000 0.328 24 Y C 0.742 176.478 175.900 -0.273 0.000 1.130 24 Y CA -2.045 55.913 58.100 -0.237 0.000 1.163 24 Y CB 0.475 38.863 38.460 -0.120 0.000 1.207 24 Y HN 0.159 nan 8.280 nan 0.000 0.471 25 Y N 1.573 121.922 120.300 0.083 0.000 2.650 25 Y HA 0.237 4.786 4.550 -0.002 0.000 0.331 25 Y C 0.689 176.505 175.900 -0.141 0.000 1.165 25 Y CA 0.274 58.341 58.100 -0.054 0.000 1.473 25 Y CB 0.071 38.520 38.460 -0.019 0.000 1.224 25 Y HN 0.514 nan 8.280 nan 0.000 0.533 26 T N 4.545 118.992 114.554 -0.177 0.000 2.841 26 T HA 0.728 5.077 4.350 -0.001 0.000 0.296 26 T C -1.217 173.265 174.700 -0.364 0.000 1.166 26 T CA -0.721 61.182 62.100 -0.328 0.000 1.007 26 T CB 2.082 70.577 68.868 -0.622 0.000 1.253 26 T HN 0.513 nan 8.240 nan 0.000 0.511 27 I N -0.546 120.006 120.570 -0.031 0.000 3.093 27 I HA 0.574 4.743 4.170 -0.001 0.000 0.308 27 I C 0.492 176.808 176.117 0.332 0.000 1.303 27 I CA 0.313 61.743 61.300 0.216 0.000 0.975 27 I CB 1.642 39.742 38.000 0.165 0.000 1.286 27 I HN 0.918 nan 8.210 nan 0.000 0.459 28 G N 4.291 113.277 108.800 0.310 0.000 2.531 28 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.274 28 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.274 28 G C -0.138 174.876 174.900 0.189 0.000 1.159 28 G CA 0.271 45.493 45.100 0.204 0.000 0.969 28 G HN 0.733 nan 8.290 nan 0.000 0.554 29 I N 2.774 123.418 120.570 0.123 0.000 2.325 29 I HA 0.465 4.634 4.170 -0.001 0.000 0.285 29 I C 1.426 177.685 176.117 0.236 0.000 1.128 29 I CA 0.826 62.121 61.300 -0.009 0.000 1.261 29 I CB 0.101 37.800 38.000 -0.501 0.000 1.529 29 I HN 1.815 nan 8.210 nan 0.000 0.557 30 G N 2.605 111.609 108.800 0.340 0.000 2.198 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G C 0.167 175.240 174.900 0.290 0.000 1.025 30 G CA -0.026 45.311 45.100 0.395 0.000 0.769 30 G HN 0.731 nan 8.290 nan 0.000 0.507 31 H N -0.303 118.876 119.070 0.183 0.000 2.934 31 H HA 0.523 5.078 4.556 -0.001 0.000 0.273 31 H C 0.694 176.028 175.328 0.010 0.000 1.121 31 H CA -0.667 55.429 56.048 0.081 0.000 1.451 31 H CB 0.376 30.203 29.762 0.107 0.000 1.469 31 H HN 0.408 nan 8.280 nan 0.000 0.476 32 L N 5.432 126.369 121.223 -0.476 0.000 2.410 32 L HA 0.098 4.437 4.340 -0.001 0.000 0.273 32 L C -0.164 176.507 176.870 -0.333 0.000 1.152 32 L CA 0.376 55.032 54.840 -0.306 0.000 0.855 32 L CB 0.433 42.345 42.059 -0.245 0.000 1.129 32 L HN 0.855 nan 8.230 nan 0.000 0.463 33 L N 2.985 124.146 121.223 -0.102 0.000 2.316 33 L HA 0.304 4.643 4.340 -0.001 0.000 0.207 33 L C 0.747 177.598 176.870 -0.032 0.000 1.070 33 L CA 0.641 55.473 54.840 -0.014 0.000 0.820 33 L CB 0.029 42.127 42.059 0.066 0.000 0.992 33 L HN 0.813 nan 8.230 nan 0.000 0.466 34 T N -1.810 112.727 114.554 -0.028 0.000 2.831 34 T HA 0.181 4.530 4.350 -0.001 0.000 0.333 34 T C -0.583 174.049 174.700 -0.114 0.000 1.684 34 T CA -0.636 61.431 62.100 -0.055 0.000 1.049 34 T CB 1.387 70.266 68.868 0.018 0.000 1.518 34 T HN -0.019 nan 8.240 nan 0.000 0.491 35 K N 1.008 121.267 120.400 -0.234 0.000 2.404 35 K HA 0.212 4.532 4.320 -0.001 0.000 0.194 35 K C 0.940 177.510 176.600 -0.050 0.000 1.023 35 K CA -0.076 55.961 56.287 -0.417 0.000 1.094 35 K CB 0.387 32.504 32.500 -0.639 0.000 0.841 35 K HN 0.475 nan 8.250 nan 0.000 0.523 36 S N 1.634 117.350 115.700 0.027 0.000 2.585 36 S HA 0.117 4.586 4.470 -0.001 0.000 0.273 36 S C -1.777 172.944 174.600 0.202 0.000 1.339 36 S CA -1.328 56.928 58.200 0.094 0.000 1.028 36 S CB 0.753 63.994 63.200 0.069 0.000 0.906 36 S HN -0.081 nan 8.310 nan 0.000 0.528 37 P HA 0.103 nan 4.420 nan 0.000 0.236 37 P C 0.152 177.644 177.300 0.321 0.000 1.177 37 P CA 0.234 63.461 63.100 0.211 0.000 0.773 37 P CB -0.030 31.741 31.700 0.118 0.000 0.878 38 S N 0.398 116.225 115.700 0.212 0.000 2.481 38 S HA 0.143 4.612 4.470 -0.001 0.000 0.276 38 S C 1.115 175.712 174.600 -0.005 0.000 1.247 38 S CA -0.622 57.647 58.200 0.115 0.000 1.053 38 S CB -0.020 63.206 63.200 0.044 0.000 0.925 38 S HN -0.136 nan 8.310 nan 0.000 0.491 39 L N 6.208 127.343 121.223 -0.146 0.000 2.201 39 L HA 0.024 4.363 4.340 -0.001 0.000 0.212 39 L C 1.808 178.504 176.870 -0.290 0.000 1.105 39 L CA 1.719 56.255 54.840 -0.506 0.000 0.775 39 L CB -0.669 41.188 42.059 -0.338 0.000 0.913 39 L HN 0.643 nan 8.230 nan 0.000 0.440 40 N N 0.265 118.882 118.700 -0.138 0.000 2.106 40 N HA -0.109 4.630 4.740 -0.001 0.000 0.188 40 N C 1.867 177.330 175.510 -0.077 0.000 1.029 40 N CA 1.515 54.513 53.050 -0.088 0.000 0.848 40 N CB -0.404 38.056 38.487 -0.045 0.000 1.007 40 N HN 0.484 nan 8.380 nan 0.000 0.423 41 A N 1.196 123.981 122.820 -0.058 0.000 1.940 41 A HA -0.042 4.278 4.320 -0.001 0.000 0.219 41 A C 2.375 179.927 177.584 -0.053 0.000 1.176 41 A CA 2.019 54.036 52.037 -0.034 0.000 0.631 41 A CB -0.732 18.268 19.000 -0.000 0.000 0.814 41 A HN 0.340 nan 8.150 nan 0.000 0.446 42 A N -0.404 122.345 122.820 -0.119 0.000 1.898 42 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 42 A C 2.096 179.618 177.584 -0.103 0.000 1.181 42 A CA 1.758 53.717 52.037 -0.130 0.000 0.620 42 A CB -0.384 18.409 19.000 -0.346 0.000 0.819 42 A HN 0.527 nan 8.150 nan 0.000 0.442 43 K N -0.353 119.970 120.400 -0.129 0.000 2.147 43 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 43 K C 2.405 178.979 176.600 -0.044 0.000 1.049 43 K CA 1.272 57.511 56.287 -0.081 0.000 0.936 43 K CB -0.146 32.306 32.500 -0.080 0.000 0.722 43 K HN 0.464 nan 8.250 nan 0.000 0.446 44 S N 0.835 116.510 115.700 -0.041 0.000 2.355 44 S HA -0.132 4.337 4.470 -0.001 0.000 0.222 44 S C 1.807 176.401 174.600 -0.010 0.000 1.031 44 S CA 1.075 59.262 58.200 -0.022 0.000 0.993 44 S CB -0.061 63.127 63.200 -0.020 0.000 0.859 44 S HN 0.178 nan 8.310 nan 0.000 0.453 45 E N 0.928 121.124 120.200 -0.007 0.000 2.110 45 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 45 E C 2.050 178.665 176.600 0.025 0.000 0.988 45 E CA 0.792 57.200 56.400 0.013 0.000 0.804 45 E CB -0.595 29.117 29.700 0.020 0.000 0.745 45 E HN 0.485 nan 8.360 nan 0.000 0.458 46 L N 1.745 122.977 121.223 0.015 0.000 2.017 46 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 46 L C 1.527 178.400 176.870 0.005 0.000 1.073 46 L CA 1.887 56.740 54.840 0.020 0.000 0.745 46 L CB -0.447 41.619 42.059 0.012 0.000 0.894 46 L HN -0.086 nan 8.230 nan 0.000 0.432 47 D N -0.331 120.068 120.400 -0.002 0.000 2.144 47 D HA -0.228 4.411 4.640 -0.001 0.000 0.199 47 D C 2.091 178.389 176.300 -0.003 0.000 0.984 47 D CA 1.385 55.383 54.000 -0.004 0.000 0.834 47 D CB -0.057 40.739 40.800 -0.007 0.000 0.955 47 D HN 0.434 nan 8.370 nan 0.000 0.465 48 K N 0.897 121.297 120.400 0.001 0.000 2.057 48 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 48 K C 1.960 178.561 176.600 0.002 0.000 1.049 48 K CA 1.378 57.667 56.287 0.003 0.000 0.931 48 K CB -0.016 32.487 32.500 0.006 0.000 0.714 48 K HN 0.014 nan 8.250 nan 0.000 0.440 49 A N 0.843 123.665 122.820 0.004 0.000 1.968 49 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 49 A C 1.923 179.487 177.584 -0.033 0.000 1.169 49 A CA 1.047 53.076 52.037 -0.013 0.000 0.638 49 A CB -0.244 18.742 19.000 -0.023 0.000 0.812 49 A HN 0.317 nan 8.150 nan 0.000 0.446 50 I N -1.485 119.070 120.570 -0.025 0.000 3.035 50 I HA 0.124 4.293 4.170 -0.001 0.000 0.271 50 I C 1.732 177.842 176.117 -0.012 0.000 1.190 50 I CA 1.308 62.595 61.300 -0.022 0.000 1.472 50 I CB -1.406 36.585 38.000 -0.016 0.000 1.116 50 I HN 0.501 nan 8.210 nan 0.000 0.443 51 G N 3.028 111.823 108.800 -0.008 0.000 2.149 51 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.235 51 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.235 51 G C 0.328 175.226 174.900 -0.004 0.000 1.018 51 G CA 0.465 45.561 45.100 -0.005 0.000 0.728 51 G HN 0.615 nan 8.290 nan 0.000 0.508 52 R N -2.124 118.373 120.500 -0.004 0.000 2.728 52 R HA 0.452 4.791 4.340 -0.001 0.000 0.274 52 R C -1.188 175.110 176.300 -0.004 0.000 1.030 52 R CA -0.961 55.137 56.100 -0.003 0.000 0.876 52 R CB 0.140 30.438 30.300 -0.002 0.000 1.259 52 R HN 0.013 nan 8.270 nan 0.000 0.468 53 N N 0.763 119.461 118.700 -0.003 0.000 2.402 53 N HA 0.040 4.780 4.740 -0.001 0.000 0.259 53 N C 0.698 176.207 175.510 -0.003 0.000 1.167 53 N CA 0.416 53.464 53.050 -0.004 0.000 0.949 53 N CB 1.279 39.764 38.487 -0.004 0.000 1.212 53 N HN 0.662 nan 8.380 nan 0.000 0.493 54 T N -0.027 114.525 114.554 -0.003 0.000 3.044 54 T HA 0.026 4.375 4.350 -0.001 0.000 0.255 54 T C 0.941 175.642 174.700 0.000 0.000 1.073 54 T CA 0.130 62.230 62.100 0.000 0.000 1.125 54 T CB -0.080 68.790 68.868 0.003 0.000 0.908 54 T HN 0.507 nan 8.240 nan 0.000 0.480 55 N N 0.861 119.559 118.700 -0.005 0.000 2.776 55 N HA -0.158 4.581 4.740 -0.001 0.000 0.250 55 N C 0.952 176.459 175.510 -0.005 0.000 1.112 55 N CA 1.490 54.537 53.050 -0.006 0.000 0.733 55 N CB -1.594 36.891 38.487 -0.002 0.000 1.097 55 N HN 1.203 nan 8.380 nan 0.000 0.558 56 G N -3.027 105.770 108.800 -0.005 0.000 2.179 56 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.260 56 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.260 56 G C -0.085 174.830 174.900 0.024 0.000 0.977 56 G CA 0.427 45.527 45.100 0.000 0.000 0.641 56 G HN 0.917 nan 8.290 nan 0.000 0.533 57 V N 1.785 121.713 119.914 0.022 0.000 2.735 57 V HA 0.814 4.933 4.120 -0.001 0.000 0.310 57 V C 0.467 176.577 176.094 0.027 0.000 1.061 57 V CA -0.382 61.937 62.300 0.031 0.000 0.913 57 V CB 1.928 33.767 31.823 0.025 0.000 1.005 57 V HN 0.751 nan 8.190 nan 0.000 0.428 58 I N 0.656 121.247 120.570 0.034 0.000 3.239 58 I HA 0.888 5.058 4.170 -0.001 0.000 0.314 58 I C 0.201 176.333 176.117 0.026 0.000 1.126 58 I CA -0.635 60.681 61.300 0.027 0.000 0.973 58 I CB 2.510 40.528 38.000 0.030 0.000 1.252 58 I HN 0.660 nan 8.210 nan 0.000 0.463 59 T N -1.206 113.360 114.554 0.020 0.000 2.862 59 T HA 0.321 4.670 4.350 -0.001 0.000 0.276 59 T C 0.759 175.472 174.700 0.022 0.000 0.974 59 T CA -0.456 61.655 62.100 0.018 0.000 0.966 59 T CB 1.740 70.615 68.868 0.012 0.000 1.072 59 T HN 0.887 nan 8.240 nan 0.000 0.538 60 K N 0.028 120.438 120.400 0.018 0.000 2.057 60 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 60 K C 1.510 178.126 176.600 0.027 0.000 1.049 60 K CA 1.837 58.136 56.287 0.019 0.000 0.931 60 K CB -0.348 32.159 32.500 0.011 0.000 0.714 60 K HN 0.597 nan 8.250 nan 0.000 0.440 61 D N 0.674 121.086 120.400 0.021 0.000 2.117 61 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 61 D C 1.712 178.030 176.300 0.030 0.000 0.987 61 D CA 1.267 55.280 54.000 0.023 0.000 0.829 61 D CB -0.071 40.736 40.800 0.012 0.000 0.961 61 D HN 0.360 nan 8.370 nan 0.000 0.460 62 E N 0.407 120.622 120.200 0.024 0.000 2.077 62 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 62 E C 2.109 178.730 176.600 0.035 0.000 0.989 62 E CA 0.975 57.387 56.400 0.021 0.000 0.800 62 E CB -0.065 29.642 29.700 0.012 0.000 0.746 62 E HN 0.200 nan 8.360 nan 0.000 0.452 63 A N 1.404 124.253 122.820 0.048 0.000 1.908 63 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 63 A C 1.914 179.578 177.584 0.132 0.000 1.181 63 A CA 1.657 53.739 52.037 0.075 0.000 0.627 63 A CB -0.462 18.576 19.000 0.063 0.000 0.818 63 A HN 0.175 nan 8.150 nan 0.000 0.445 64 E N -0.750 119.526 120.200 0.127 0.000 2.204 64 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 64 E C 2.039 178.757 176.600 0.198 0.000 0.989 64 E CA 1.175 57.697 56.400 0.203 0.000 0.824 64 E CB -0.067 29.713 29.700 0.134 0.000 0.756 64 E HN 0.656 nan 8.360 nan 0.000 0.477 65 K N 0.810 121.278 120.400 0.113 0.000 2.057 65 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 65 K C 2.040 178.699 176.600 0.098 0.000 1.050 65 K CA 0.695 57.031 56.287 0.081 0.000 0.935 65 K CB 0.051 32.573 32.500 0.036 0.000 0.715 65 K HN 0.067 nan 8.250 nan 0.000 0.439 66 L N 0.202 121.474 121.223 0.080 0.000 2.083 66 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 66 L C 2.377 179.400 176.870 0.256 0.000 1.083 66 L CA 0.922 55.783 54.840 0.035 0.000 0.752 66 L CB -0.496 41.471 42.059 -0.154 0.000 0.899 66 L HN 0.206 nan 8.230 nan 0.000 0.433 67 F N 0.268 120.318 119.950 0.166 0.000 2.102 67 F HA -0.267 4.259 4.527 -0.001 0.000 0.298 67 F C 2.679 178.676 175.800 0.328 0.000 1.105 67 F CA 1.236 59.407 58.000 0.285 0.000 1.239 67 F CB -0.884 38.272 39.000 0.260 0.000 0.991 67 F HN 0.142 nan 8.300 nan 0.000 0.474 68 C N 0.899 120.333 119.300 0.223 0.000 2.393 68 C HA -0.243 4.216 4.460 -0.001 0.000 0.276 68 C C 2.787 177.849 174.990 0.120 0.000 1.215 68 C CA 1.900 61.009 59.018 0.150 0.000 1.743 68 C CB -1.325 26.468 27.740 0.088 0.000 2.044 68 C HN 0.631 nan 8.230 nan 0.000 0.464 69 Q N -0.014 119.858 119.800 0.119 0.000 2.096 69 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 69 Q C 1.820 177.883 176.000 0.106 0.000 0.982 69 Q CA 2.069 57.928 55.803 0.093 0.000 0.850 69 Q CB -0.247 28.535 28.738 0.075 0.000 0.901 69 Q HN 0.678 nan 8.270 nan 0.000 0.422 70 D N -0.200 120.307 120.400 0.179 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 70 D C 1.930 178.340 176.300 0.183 0.000 0.978 70 D CA 0.832 54.943 54.000 0.186 0.000 0.833 70 D CB -0.031 40.947 40.800 0.296 0.000 0.961 70 D HN 0.056 nan 8.370 nan 0.000 0.470 71 V N 1.000 120.978 119.914 0.108 0.000 2.379 71 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 71 V C 2.123 178.194 176.094 -0.038 0.000 1.044 71 V CA 1.506 63.770 62.300 -0.060 0.000 1.036 71 V CB -0.337 31.154 31.823 -0.554 0.000 0.664 71 V HN 0.062 nan 8.190 nan 0.000 0.453 72 D N 0.546 120.946 120.400 0.002 0.000 2.104 72 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 72 D C 2.152 178.450 176.300 -0.004 0.000 0.994 72 D CA 1.725 55.730 54.000 0.009 0.000 0.830 72 D CB -0.127 40.694 40.800 0.035 0.000 0.959 72 D HN 0.365 nan 8.370 nan 0.000 0.452 73 A N 0.434 123.259 122.820 0.008 0.000 1.933 73 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 73 A C 2.357 179.925 177.584 -0.026 0.000 1.175 73 A CA 2.238 54.270 52.037 -0.009 0.000 0.628 73 A CB -0.874 18.123 19.000 -0.004 0.000 0.814 73 A HN 0.300 nan 8.150 nan 0.000 0.444 74 A N -0.469 122.346 122.820 -0.008 0.000 1.877 74 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 74 A C 2.226 179.772 177.584 -0.064 0.000 1.186 74 A CA 1.842 53.872 52.037 -0.012 0.000 0.620 74 A CB -0.970 18.074 19.000 0.074 0.000 0.822 74 A HN 0.403 nan 8.150 nan 0.000 0.443 75 V N 0.161 120.028 119.914 -0.078 0.000 2.343 75 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 75 V C 2.622 178.611 176.094 -0.175 0.000 1.051 75 V CA 2.242 64.448 62.300 -0.156 0.000 1.036 75 V CB -0.878 30.881 31.823 -0.107 0.000 0.654 75 V HN 0.527 nan 8.190 nan 0.000 0.451 76 R N 0.269 120.708 120.500 -0.101 0.000 2.096 76 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 76 R C 2.487 178.733 176.300 -0.090 0.000 1.127 76 R CA 1.363 57.411 56.100 -0.086 0.000 0.968 76 R CB -0.796 29.475 30.300 -0.048 0.000 0.861 76 R HN 0.589 nan 8.270 nan 0.000 0.440 77 G N 1.324 110.075 108.800 -0.083 0.000 2.422 77 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 77 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 77 G C 1.460 176.303 174.900 -0.095 0.000 1.146 77 G CA 0.478 45.534 45.100 -0.075 0.000 0.769 77 G HN 0.150 nan 8.290 nan 0.000 0.547 78 I N 0.361 120.845 120.570 -0.143 0.000 2.179 78 I HA -0.128 4.042 4.170 -0.001 0.000 0.242 78 I C 2.620 178.627 176.117 -0.184 0.000 1.088 78 I CA 0.800 61.990 61.300 -0.185 0.000 1.357 78 I CB -0.149 37.649 38.000 -0.337 0.000 1.051 78 I HN 0.122 nan 8.210 nan 0.000 0.409 79 L N 0.136 121.231 121.223 -0.213 0.000 2.275 79 L HA -0.134 4.205 4.340 -0.001 0.000 0.215 79 L C 2.298 179.122 176.870 -0.077 0.000 1.119 79 L CA 1.088 55.839 54.840 -0.148 0.000 0.790 79 L CB -0.467 41.510 42.059 -0.136 0.000 0.919 79 L HN 0.228 nan 8.230 nan 0.000 0.443 80 R N -0.770 119.689 120.500 -0.069 0.000 2.300 80 R HA 0.069 4.408 4.340 -0.001 0.000 0.199 80 R C 0.642 176.922 176.300 -0.034 0.000 0.920 80 R CA -0.132 55.943 56.100 -0.042 0.000 1.046 80 R CB -0.144 30.133 30.300 -0.037 0.000 0.984 80 R HN 0.197 nan 8.270 nan 0.000 0.493 81 N N 1.130 119.806 118.700 -0.039 0.000 2.419 81 N HA 0.109 4.848 4.740 -0.001 0.000 0.264 81 N C 0.506 176.008 175.510 -0.013 0.000 1.031 81 N CA 0.061 53.096 53.050 -0.026 0.000 0.951 81 N CB 1.692 40.161 38.487 -0.029 0.000 1.101 81 N HN 0.047 nan 8.380 nan 0.000 0.488 82 A N 4.432 127.248 122.820 -0.006 0.000 2.019 82 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 82 A C 1.871 179.460 177.584 0.007 0.000 1.164 82 A CA 1.438 53.475 52.037 0.001 0.000 0.644 82 A CB -0.020 18.981 19.000 0.001 0.000 0.805 82 A HN 0.733 nan 8.150 nan 0.000 0.449 83 K N -0.590 119.814 120.400 0.007 0.000 2.186 83 K HA 0.243 4.562 4.320 -0.001 0.000 0.202 83 K C 1.642 178.255 176.600 0.021 0.000 1.052 83 K CA 0.646 56.941 56.287 0.013 0.000 0.965 83 K CB -0.128 32.380 32.500 0.014 0.000 0.746 83 K HN 0.453 nan 8.250 nan 0.000 0.457 84 L N 0.418 121.651 121.223 0.016 0.000 2.168 84 L HA 0.026 4.366 4.340 -0.001 0.000 0.203 84 L C 2.375 179.280 176.870 0.059 0.000 1.078 84 L CA 0.738 55.595 54.840 0.030 0.000 0.780 84 L CB -0.272 41.787 42.059 -0.000 0.000 0.939 84 L HN 0.095 nan 8.230 nan 0.000 0.451 85 K N 0.810 121.229 120.400 0.033 0.000 2.044 85 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 85 K C -0.612 176.058 176.600 0.117 0.000 1.049 85 K CA 1.762 58.085 56.287 0.060 0.000 0.927 85 K CB -0.776 31.736 32.500 0.020 0.000 0.713 85 K HN 0.158 nan 8.250 nan 0.000 0.443 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.419 178.772 177.300 0.087 0.000 1.149 86 P CA 0.958 64.101 63.100 0.072 0.000 0.817 86 P CB 0.003 31.728 31.700 0.042 0.000 0.785 87 V N -1.010 118.963 119.914 0.098 0.000 2.307 87 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 87 V C 2.491 178.677 176.094 0.153 0.000 1.045 87 V CA 1.693 64.055 62.300 0.104 0.000 1.024 87 V CB -1.563 30.312 31.823 0.087 0.000 0.651 87 V HN -0.011 nan 8.190 nan 0.000 0.449 88 Y N 1.441 121.771 120.300 0.049 0.000 2.165 88 Y HA -0.265 4.283 4.550 -0.003 0.000 0.286 88 Y C 2.362 178.292 175.900 0.050 0.000 1.155 88 Y CA 2.079 60.212 58.100 0.055 0.000 1.164 88 Y CB -0.275 38.208 38.460 0.037 0.000 0.978 88 Y HN 0.303 nan 8.280 nan 0.000 0.513 89 D N -0.803 119.721 120.400 0.206 0.000 2.178 89 D HA -0.168 4.472 4.640 -0.001 0.000 0.201 89 D C 2.389 178.707 176.300 0.031 0.000 0.980 89 D CA 1.618 55.682 54.000 0.107 0.000 0.842 89 D CB -0.413 40.457 40.800 0.117 0.000 0.948 89 D HN 0.491 nan 8.370 nan 0.000 0.472 90 S N -0.621 115.105 115.700 0.044 0.000 2.489 90 S HA 0.011 4.480 4.470 -0.001 0.000 0.228 90 S C 1.044 175.675 174.600 0.052 0.000 0.995 90 S CA -0.080 58.145 58.200 0.042 0.000 0.934 90 S CB -0.156 63.074 63.200 0.050 0.000 0.771 90 S HN 0.094 nan 8.310 nan 0.000 0.522 91 L N 2.988 124.220 121.223 0.014 0.000 2.421 91 L HA 0.345 4.684 4.340 -0.001 0.000 0.263 91 L C 0.640 177.470 176.870 -0.067 0.000 1.122 91 L CA -0.874 53.978 54.840 0.021 0.000 0.804 91 L CB 0.445 42.496 42.059 -0.013 0.000 1.150 91 L HN 0.402 nan 8.230 nan 0.000 0.457 92 D N -0.446 119.918 120.400 -0.060 0.000 2.384 92 D HA -0.041 4.598 4.640 -0.001 0.000 0.244 92 D C 0.924 177.125 176.300 -0.166 0.000 1.251 92 D CA -0.572 53.366 54.000 -0.103 0.000 0.961 92 D CB 1.074 41.809 40.800 -0.108 0.000 1.116 92 D HN 0.536 nan 8.370 nan 0.000 0.484 93 C N 0.505 119.720 119.300 -0.141 0.000 2.413 93 C HA -0.158 4.301 4.460 -0.001 0.000 0.276 93 C C 2.822 177.701 174.990 -0.184 0.000 1.236 93 C CA 0.661 59.601 59.018 -0.129 0.000 1.735 93 C CB -1.017 26.695 27.740 -0.046 0.000 2.031 93 C HN 0.548 nan 8.230 nan 0.000 0.474 94 V N 0.657 120.395 119.914 -0.294 0.000 2.295 94 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 94 V C 2.580 178.342 176.094 -0.553 0.000 1.049 94 V CA 2.154 64.100 62.300 -0.590 0.000 1.024 94 V CB -0.733 30.596 31.823 -0.824 0.000 0.648 94 V HN 0.499 nan 8.190 nan 0.000 0.447 95 R N -0.394 119.865 120.500 -0.402 0.000 2.115 95 R HA -0.078 4.261 4.340 -0.001 0.000 0.230 95 R C 2.523 178.695 176.300 -0.212 0.000 1.111 95 R CA 1.062 56.976 56.100 -0.311 0.000 0.976 95 R CB -0.318 29.885 30.300 -0.160 0.000 0.870 95 R HN 0.463 nan 8.270 nan 0.000 0.445 96 R N 0.353 120.725 120.500 -0.213 0.000 2.105 96 R HA -0.121 4.218 4.340 -0.001 0.000 0.239 96 R C 2.290 178.553 176.300 -0.062 0.000 1.135 96 R CA 1.466 57.446 56.100 -0.201 0.000 0.967 96 R CB -0.331 29.718 30.300 -0.418 0.000 0.861 96 R HN 0.211 nan 8.270 nan 0.000 0.442 97 A N 0.976 123.724 122.820 -0.121 0.000 1.933 97 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 97 A C 2.330 179.829 177.584 -0.143 0.000 1.175 97 A CA 1.642 53.642 52.037 -0.061 0.000 0.628 97 A CB -0.560 18.487 19.000 0.078 0.000 0.814 97 A HN 0.409 nan 8.150 nan 0.000 0.444 98 A N -0.683 121.925 122.820 -0.352 0.000 1.933 98 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 98 A C 2.099 179.489 177.584 -0.323 0.000 1.175 98 A CA 1.675 53.372 52.037 -0.567 0.000 0.628 98 A CB -0.510 17.630 19.000 -1.433 0.000 0.814 98 A HN 0.604 nan 8.150 nan 0.000 0.444 99 L N -0.184 120.995 121.223 -0.072 0.000 2.109 99 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 99 L C 2.164 179.097 176.870 0.105 0.000 1.086 99 L CA 1.493 56.457 54.840 0.207 0.000 0.760 99 L CB -0.392 41.869 42.059 0.336 0.000 0.910 99 L HN 0.421 nan 8.230 nan 0.000 0.437 100 I N -0.352 120.273 120.570 0.091 0.000 2.226 100 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 100 I C 2.368 178.520 176.117 0.059 0.000 1.100 100 I CA 1.262 62.604 61.300 0.069 0.000 1.374 100 I CB -0.575 37.455 38.000 0.050 0.000 1.057 100 I HN 0.418 nan 8.210 nan 0.000 0.413 101 N N 1.357 120.067 118.700 0.017 0.000 2.069 101 N HA -0.201 4.538 4.740 -0.001 0.000 0.191 101 N C 1.956 177.525 175.510 0.099 0.000 1.031 101 N CA 1.813 54.889 53.050 0.042 0.000 0.852 101 N CB -0.105 38.399 38.487 0.028 0.000 1.018 101 N HN 0.285 nan 8.380 nan 0.000 0.423 102 M N -0.086 119.523 119.600 0.016 0.000 2.117 102 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 102 M C 2.228 178.479 176.300 -0.082 0.000 1.065 102 M CA 1.072 56.296 55.300 -0.128 0.000 1.114 102 M CB -0.212 32.177 32.600 -0.352 0.000 1.361 102 M HN -0.060 nan 8.290 nan 0.000 0.408 103 V N -0.153 119.750 119.914 -0.019 0.000 2.427 103 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 103 V C 2.118 178.245 176.094 0.055 0.000 1.051 103 V CA 1.729 64.022 62.300 -0.012 0.000 1.048 103 V CB -0.757 31.061 31.823 -0.009 0.000 0.666 103 V HN 0.365 nan 8.190 nan 0.000 0.456 104 F N 0.633 120.568 119.950 -0.026 0.000 2.134 104 F HA -0.232 4.293 4.527 -0.002 0.000 0.299 104 F C 2.534 178.353 175.800 0.032 0.000 1.097 104 F CA 2.356 60.364 58.000 0.013 0.000 1.264 104 F CB -0.122 38.905 39.000 0.044 0.000 1.001 104 F HN 0.134 nan 8.300 nan 0.000 0.479 105 Q N -0.064 119.920 119.800 0.306 0.000 2.096 105 Q HA -0.136 4.203 4.340 -0.001 0.000 0.197 105 Q C 1.957 178.012 176.000 0.092 0.000 0.964 105 Q CA 1.699 57.645 55.803 0.240 0.000 0.838 105 Q CB -0.022 28.879 28.738 0.272 0.000 0.906 105 Q HN 0.629 nan 8.270 nan 0.000 0.444 106 M N -2.592 117.018 119.600 0.016 0.000 2.306 106 M HA 0.398 4.877 4.480 -0.001 0.000 0.292 106 M C 0.333 176.617 176.300 -0.028 0.000 1.018 106 M CA 0.548 55.843 55.300 -0.008 0.000 1.007 106 M CB 1.485 34.065 32.600 -0.033 0.000 1.510 106 M HN 0.075 nan 8.290 nan 0.000 0.537 107 G N 2.084 110.854 108.800 -0.050 0.000 2.705 107 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G C -0.119 174.751 174.900 -0.050 0.000 1.285 107 G CA 0.063 45.130 45.100 -0.055 0.000 0.800 107 G HN 0.585 nan 8.290 nan 0.000 0.611 108 E N -0.359 119.813 120.200 -0.047 0.000 2.110 108 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 108 E C 2.407 178.993 176.600 -0.023 0.000 0.988 108 E CA 1.987 58.362 56.400 -0.041 0.000 0.804 108 E CB -0.134 29.541 29.700 -0.041 0.000 0.745 108 E HN 0.608 nan 8.360 nan 0.000 0.458 109 T N -0.240 114.306 114.554 -0.015 0.000 2.777 109 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 109 T C 1.664 176.382 174.700 0.030 0.000 1.040 109 T CA 1.041 63.144 62.100 0.005 0.000 1.141 109 T CB -0.489 68.380 68.868 0.001 0.000 0.868 109 T HN 0.397 nan 8.240 nan 0.000 0.444 110 G N 1.214 110.030 108.800 0.027 0.000 2.459 110 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 110 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 110 G C 1.683 176.653 174.900 0.117 0.000 1.183 110 G CA 1.033 46.178 45.100 0.074 0.000 0.776 110 G HN 0.437 nan 8.290 nan 0.000 0.552 111 V N 1.567 121.464 119.914 -0.027 0.000 2.358 111 V HA -0.054 4.065 4.120 -0.001 0.000 0.246 111 V C 3.309 179.421 176.094 0.030 0.000 1.047 111 V CA 1.762 63.976 62.300 -0.144 0.000 1.035 111 V CB -0.850 30.838 31.823 -0.226 0.000 0.658 111 V HN 0.469 nan 8.190 nan 0.000 0.452 112 A N 0.702 123.542 122.820 0.033 0.000 2.076 112 A HA -0.114 4.205 4.320 -0.001 0.000 0.220 112 A C 2.226 179.862 177.584 0.087 0.000 1.160 112 A CA 1.770 53.834 52.037 0.045 0.000 0.653 112 A CB -0.901 18.111 19.000 0.020 0.000 0.801 112 A HN 0.572 nan 8.150 nan 0.000 0.455 113 G N -2.272 106.610 108.800 0.136 0.000 2.920 113 G HA2 0.171 4.130 3.960 -0.001 0.000 0.208 113 G HA3 0.171 4.130 3.960 -0.001 0.000 0.208 113 G C 0.321 175.317 174.900 0.160 0.000 1.159 113 G CA -0.101 45.075 45.100 0.126 0.000 0.784 113 G HN 0.354 nan 8.290 nan 0.000 0.535 114 F N 2.166 122.100 119.950 -0.028 0.000 2.913 114 F HA 0.223 4.748 4.527 -0.003 0.000 0.306 114 F C 2.040 177.822 175.800 -0.029 0.000 1.205 114 F CA -0.536 57.449 58.000 -0.026 0.000 1.359 114 F CB -0.615 38.356 39.000 -0.047 0.000 1.260 114 F HN -0.064 nan 8.300 nan 0.000 0.545 115 T N -0.294 114.318 114.554 0.097 0.000 2.620 115 T HA -0.291 4.058 4.350 -0.001 0.000 0.267 115 T C 2.025 176.744 174.700 0.031 0.000 1.044 115 T CA 2.031 64.160 62.100 0.049 0.000 1.161 115 T CB -0.096 68.783 68.868 0.018 0.000 0.862 115 T HN 0.342 nan 8.240 nan 0.000 0.438 116 N N 0.776 119.488 118.700 0.019 0.000 2.188 116 N HA -0.010 4.729 4.740 -0.001 0.000 0.184 116 N C 2.208 177.725 175.510 0.011 0.000 1.018 116 N CA 0.986 54.038 53.050 0.004 0.000 0.858 116 N CB -0.543 37.938 38.487 -0.011 0.000 0.989 116 N HN 0.290 nan 8.380 nan 0.000 0.426 117 S N 1.315 117.046 115.700 0.052 0.000 2.368 117 S HA 0.053 4.522 4.470 -0.001 0.000 0.224 117 S C 2.143 176.731 174.600 -0.020 0.000 1.029 117 S CA 0.507 58.733 58.200 0.045 0.000 0.988 117 S CB -0.218 63.075 63.200 0.154 0.000 0.838 117 S HN 0.232 nan 8.310 nan 0.000 0.462 118 L N 1.193 122.420 121.223 0.007 0.000 2.012 118 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 118 L C 2.769 179.619 176.870 -0.033 0.000 1.073 118 L CA 1.573 56.401 54.840 -0.021 0.000 0.748 118 L CB -0.519 41.548 42.059 0.014 0.000 0.891 118 L HN 0.293 nan 8.230 nan 0.000 0.431 119 R N 0.326 120.811 120.500 -0.025 0.000 2.081 119 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 119 R C 2.296 178.553 176.300 -0.072 0.000 1.131 119 R CA 1.587 57.663 56.100 -0.040 0.000 0.960 119 R CB -0.184 30.098 30.300 -0.030 0.000 0.856 119 R HN 0.285 nan 8.270 nan 0.000 0.436 120 M N 0.483 120.036 119.600 -0.077 0.000 2.159 120 M HA -0.154 4.325 4.480 -0.001 0.000 0.263 120 M C 2.218 178.416 176.300 -0.170 0.000 1.063 120 M CA 1.517 56.748 55.300 -0.115 0.000 1.110 120 M CB -0.129 32.422 32.600 -0.083 0.000 1.374 120 M HN 0.195 nan 8.290 nan 0.000 0.411 121 L N -0.500 120.649 121.223 -0.124 0.000 2.056 121 L HA -0.228 4.111 4.340 -0.001 0.000 0.207 121 L C 2.603 179.405 176.870 -0.114 0.000 1.078 121 L CA 1.356 56.143 54.840 -0.087 0.000 0.749 121 L CB -0.626 41.383 42.059 -0.082 0.000 0.901 121 L HN 0.384 nan 8.230 nan 0.000 0.433 122 Q N -0.073 119.677 119.800 -0.084 0.000 2.170 122 Q HA -0.235 4.104 4.340 -0.001 0.000 0.203 122 Q C 2.015 177.935 176.000 -0.132 0.000 0.976 122 Q CA 1.359 57.123 55.803 -0.065 0.000 0.858 122 Q CB 0.115 28.831 28.738 -0.036 0.000 0.907 122 Q HN 0.534 nan 8.270 nan 0.000 0.433 123 Q N -0.141 119.545 119.800 -0.190 0.000 2.444 123 Q HA -0.007 4.332 4.340 -0.001 0.000 0.206 123 Q C -0.411 175.352 176.000 -0.395 0.000 0.948 123 Q CA 0.343 56.010 55.803 -0.227 0.000 0.946 123 Q CB 0.403 29.030 28.738 -0.184 0.000 1.027 123 Q HN 0.218 nan 8.270 nan 0.000 0.513 124 K N -0.013 119.979 120.400 -0.680 0.000 3.129 124 K HA -0.200 4.119 4.320 -0.001 0.000 0.273 124 K C -0.584 175.171 176.600 -1.409 0.000 1.123 124 K CA 0.521 55.935 56.287 -1.455 0.000 0.800 124 K CB -1.447 30.519 32.500 -0.891 0.000 1.238 124 K HN 0.201 nan 8.250 nan 0.000 0.492 125 R N 0.499 120.495 120.500 -0.839 0.000 3.171 125 R HA 0.114 4.453 4.340 -0.001 0.000 0.241 125 R C 0.718 176.840 176.300 -0.296 0.000 1.421 125 R CA -0.333 55.489 56.100 -0.463 0.000 1.444 125 R CB -0.209 29.940 30.300 -0.252 0.000 1.247 125 R HN 0.272 nan 8.270 nan 0.000 0.636 126 W N 0.611 121.908 121.300 -0.004 0.000 2.333 126 W HA -0.187 4.473 4.660 -0.000 0.000 0.316 126 W C 1.251 177.780 176.519 0.016 0.000 1.215 126 W CA 0.572 57.923 57.345 0.010 0.000 1.278 126 W CB -0.103 29.374 29.460 0.028 0.000 1.154 126 W HN 0.367 nan 8.180 nan 0.000 0.486 127 D N 0.185 120.714 120.400 0.216 0.000 2.144 127 D HA -0.149 4.490 4.640 -0.001 0.000 0.199 127 D C 1.813 178.161 176.300 0.079 0.000 0.984 127 D CA 1.504 55.584 54.000 0.133 0.000 0.834 127 D CB -0.433 40.424 40.800 0.095 0.000 0.955 127 D HN 0.310 nan 8.370 nan 0.000 0.465 128 E N 0.363 120.587 120.200 0.040 0.000 2.072 128 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 128 E C 2.100 178.713 176.600 0.022 0.000 0.985 128 E CA 0.932 57.339 56.400 0.011 0.000 0.801 128 E CB -0.066 29.619 29.700 -0.025 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.452 129 A N 1.580 124.420 122.820 0.034 0.000 1.933 129 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 129 A C 2.398 180.030 177.584 0.080 0.000 1.175 129 A CA 1.580 53.638 52.037 0.036 0.000 0.628 129 A CB -0.604 18.407 19.000 0.019 0.000 0.814 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 A N -0.591 122.300 122.820 0.119 0.000 1.902 130 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 130 A C 2.241 179.867 177.584 0.071 0.000 1.181 130 A CA 1.817 53.936 52.037 0.136 0.000 0.623 130 A CB -0.877 18.209 19.000 0.143 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 0.996 120.934 119.914 0.040 0.000 2.307 131 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 131 V C 2.517 178.603 176.094 -0.012 0.000 1.045 131 V CA 2.103 64.399 62.300 -0.007 0.000 1.024 131 V CB -0.872 30.949 31.823 -0.004 0.000 0.651 131 V HN 0.744 nan 8.190 nan 0.000 0.449 132 N N 0.185 118.896 118.700 0.019 0.000 2.166 132 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 132 N C 1.879 177.440 175.510 0.085 0.000 1.019 132 N CA 1.401 54.468 53.050 0.028 0.000 0.856 132 N CB -0.081 38.422 38.487 0.026 0.000 0.993 132 N HN 0.424 nan 8.380 nan 0.000 0.426 133 L N 0.810 122.131 121.223 0.164 0.000 2.131 133 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 133 L C 2.515 179.585 176.870 0.334 0.000 1.092 133 L CA 1.116 56.181 54.840 0.375 0.000 0.759 133 L CB -0.353 41.993 42.059 0.479 0.000 0.903 133 L HN 0.164 nan 8.230 nan 0.000 0.435 134 A N -0.423 122.405 122.820 0.013 0.000 2.067 134 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 134 A C 1.340 178.761 177.584 -0.271 0.000 1.158 134 A CA 0.831 52.603 52.037 -0.441 0.000 0.661 134 A CB -0.280 18.228 19.000 -0.820 0.000 0.801 134 A HN 0.275 nan 8.150 nan 0.000 0.452 135 K N 1.815 122.169 120.400 -0.077 0.000 2.480 135 K HA 0.232 4.552 4.320 -0.001 0.000 0.241 135 K C -0.597 176.018 176.600 0.025 0.000 1.261 135 K CA 0.232 56.498 56.287 -0.033 0.000 1.193 135 K CB -0.186 32.290 32.500 -0.039 0.000 1.598 135 K HN 0.520 nan 8.250 nan 0.000 0.278 136 S N -1.059 114.716 115.700 0.124 0.000 2.596 136 S HA 0.290 4.759 4.470 -0.001 0.000 0.270 136 S C 0.562 175.304 174.600 0.238 0.000 1.155 136 S CA -1.186 57.108 58.200 0.155 0.000 0.827 136 S CB 2.006 65.416 63.200 0.350 0.000 1.130 136 S HN 0.487 nan 8.310 nan 0.000 0.467 137 R N -0.259 120.362 120.500 0.201 0.000 2.096 137 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 137 R C 1.855 178.341 176.300 0.309 0.000 1.127 137 R CA 1.931 58.157 56.100 0.211 0.000 0.968 137 R CB -0.485 29.915 30.300 0.165 0.000 0.861 137 R HN 0.789 nan 8.270 nan 0.000 0.440 138 W N 0.797 122.232 121.300 0.226 0.000 2.304 138 W HA -0.324 4.336 4.660 -0.000 0.000 0.315 138 W C 1.874 178.530 176.519 0.229 0.000 1.233 138 W CA 2.016 59.513 57.345 0.253 0.000 1.261 138 W CB -0.995 28.705 29.460 0.400 0.000 1.150 138 W HN 0.225 nan 8.180 nan 0.000 0.494 139 Y N 1.435 121.718 120.300 -0.028 0.000 2.200 139 Y HA -0.204 4.346 4.550 -0.001 0.000 0.290 139 Y C 2.147 177.952 175.900 -0.159 0.000 1.137 139 Y CA 2.673 60.587 58.100 -0.310 0.000 1.163 139 Y CB -0.904 37.485 38.460 -0.119 0.000 0.988 139 Y HN 0.012 nan 8.280 nan 0.000 0.518 140 N N -0.612 118.142 118.700 0.089 0.000 2.270 140 N HA -0.158 4.581 4.740 -0.001 0.000 0.181 140 N C 1.641 177.110 175.510 -0.067 0.000 1.016 140 N CA 1.290 54.349 53.050 0.015 0.000 0.870 140 N CB -0.040 38.511 38.487 0.107 0.000 0.979 140 N HN 0.366 nan 8.380 nan 0.000 0.431 141 Q N -0.486 119.296 119.800 -0.030 0.000 2.163 141 Q HA 0.054 4.393 4.340 -0.001 0.000 0.198 141 Q C 0.435 176.385 176.000 -0.084 0.000 0.954 141 Q CA 1.078 56.866 55.803 -0.025 0.000 0.851 141 Q CB -0.018 28.750 28.738 0.049 0.000 0.928 141 Q HN 0.417 nan 8.270 nan 0.000 0.459 142 T N -1.595 112.864 114.554 -0.158 0.000 3.410 142 T HA 0.298 4.647 4.350 -0.001 0.000 0.328 142 T C -2.349 172.118 174.700 -0.388 0.000 1.567 142 T CA -1.602 60.384 62.100 -0.190 0.000 1.626 142 T CB 1.413 70.237 68.868 -0.072 0.000 0.939 142 T HN -0.115 nan 8.240 nan 0.000 0.656 143 P HA -0.078 nan 4.420 nan 0.000 0.216 143 P C 1.299 178.319 177.300 -0.467 0.000 1.153 143 P CA 1.026 63.709 63.100 -0.696 0.000 0.848 143 P CB 0.218 31.550 31.700 -0.613 0.000 0.787 144 N N -0.115 118.415 118.700 -0.284 0.000 2.120 144 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 144 N C 2.012 177.419 175.510 -0.170 0.000 1.024 144 N CA 0.953 53.886 53.050 -0.195 0.000 0.852 144 N CB -0.705 37.700 38.487 -0.136 0.000 1.003 144 N HN 0.181 nan 8.380 nan 0.000 0.424 145 R N 0.908 121.320 120.500 -0.148 0.000 2.073 145 R HA -0.015 4.324 4.340 -0.001 0.000 0.234 145 R C 2.036 178.281 176.300 -0.093 0.000 1.134 145 R CA 1.404 57.465 56.100 -0.064 0.000 0.952 145 R CB -0.218 30.097 30.300 0.025 0.000 0.850 145 R HN 0.162 nan 8.270 nan 0.000 0.433 146 A N 1.365 123.975 122.820 -0.350 0.000 1.902 146 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 146 A C 1.997 179.466 177.584 -0.192 0.000 1.181 146 A CA 1.624 53.282 52.037 -0.631 0.000 0.623 146 A CB -0.361 17.836 19.000 -1.338 0.000 0.818 146 A HN 0.357 nan 8.150 nan 0.000 0.443 147 K N -0.655 119.662 120.400 -0.139 0.000 2.103 147 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 147 K C 2.312 178.915 176.600 0.006 0.000 1.048 147 K CA 1.499 57.788 56.287 0.005 0.000 0.930 147 K CB -0.199 32.280 32.500 -0.034 0.000 0.716 147 K HN 0.416 nan 8.250 nan 0.000 0.444 148 R N 0.425 120.891 120.500 -0.057 0.000 2.075 148 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 148 R C 2.351 178.706 176.300 0.091 0.000 1.126 148 R CA 1.150 57.182 56.100 -0.114 0.000 0.963 148 R CB -0.388 29.678 30.300 -0.390 0.000 0.858 148 R HN 0.009 nan 8.270 nan 0.000 0.435 149 V N 1.418 121.449 119.914 0.194 0.000 2.295 149 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 149 V C 2.270 178.495 176.094 0.217 0.000 1.049 149 V CA 1.698 64.144 62.300 0.243 0.000 1.024 149 V CB -0.368 31.712 31.823 0.428 0.000 0.648 149 V HN 0.261 nan 8.190 nan 0.000 0.447 150 I N 0.038 120.811 120.570 0.338 0.000 2.208 150 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 150 I C 2.511 178.775 176.117 0.244 0.000 1.097 150 I CA 1.912 63.444 61.300 0.386 0.000 1.363 150 I CB -0.597 37.591 38.000 0.314 0.000 1.051 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N -0.171 114.465 114.554 0.137 0.000 2.881 151 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 151 T C 1.857 176.576 174.700 0.031 0.000 1.068 151 T CA 1.803 63.949 62.100 0.076 0.000 1.131 151 T CB -0.282 68.609 68.868 0.038 0.000 0.871 151 T HN 0.392 nan 8.240 nan 0.000 0.479 152 T N 1.557 116.119 114.554 0.013 0.000 2.777 152 T HA -0.006 4.343 4.350 -0.001 0.000 0.266 152 T C 1.506 176.090 174.700 -0.194 0.000 1.040 152 T CA 0.930 62.952 62.100 -0.129 0.000 1.141 152 T CB -0.408 68.365 68.868 -0.159 0.000 0.868 152 T HN 0.287 nan 8.240 nan 0.000 0.444 153 F N 1.240 121.146 119.950 -0.073 0.000 2.186 153 F HA 0.133 4.660 4.527 -0.001 0.000 0.299 153 F C 2.542 178.218 175.800 -0.206 0.000 1.090 153 F CA 0.517 58.442 58.000 -0.125 0.000 1.307 153 F CB -0.386 38.649 39.000 0.059 0.000 1.019 153 F HN -0.026 nan 8.300 nan 0.000 0.489 154 R N -0.031 120.542 120.500 0.123 0.000 2.075 154 R HA -0.137 4.203 4.340 -0.001 0.000 0.232 154 R C 2.146 178.368 176.300 -0.130 0.000 1.126 154 R CA 2.066 58.210 56.100 0.072 0.000 0.963 154 R CB -0.363 30.005 30.300 0.113 0.000 0.858 154 R HN 0.393 nan 8.270 nan 0.000 0.435 155 T N -4.452 110.007 114.554 -0.160 0.000 3.037 155 T HA 0.197 4.546 4.350 -0.001 0.000 0.252 155 T C 1.314 175.826 174.700 -0.313 0.000 1.073 155 T CA 0.510 62.494 62.100 -0.193 0.000 1.091 155 T CB 0.615 69.420 68.868 -0.105 0.000 0.935 155 T HN 0.390 nan 8.240 nan 0.000 0.488 156 G N 1.790 110.349 108.800 -0.402 0.000 2.153 156 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 156 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 156 G C 0.238 174.899 174.900 -0.399 0.000 0.994 156 G CA 0.788 45.617 45.100 -0.451 0.000 0.698 156 G HN 1.241 nan 8.290 nan 0.000 0.521 157 T N -4.535 109.816 114.554 -0.338 0.000 2.910 157 T HA 0.595 4.944 4.350 -0.001 0.000 0.287 157 T C 0.409 174.940 174.700 -0.281 0.000 1.050 157 T CA -0.486 61.442 62.100 -0.287 0.000 1.011 157 T CB 1.362 70.173 68.868 -0.095 0.000 1.195 157 T HN 0.305 nan 8.240 nan 0.000 0.540 158 W N 0.202 121.504 121.300 0.003 0.000 3.325 158 W HA 0.252 4.912 4.660 -0.001 0.000 0.370 158 W C 0.909 177.488 176.519 0.099 0.000 1.169 158 W CA -0.616 56.767 57.345 0.064 0.000 1.874 158 W CB 0.054 29.534 29.460 0.034 0.000 1.076 158 W HN 0.719 nan 8.180 nan 0.000 0.684 159 D N 1.012 121.541 120.400 0.215 0.000 2.172 159 D HA -0.237 4.402 4.640 -0.001 0.000 0.196 159 D C 2.213 178.580 176.300 0.111 0.000 0.999 159 D CA 1.813 55.896 54.000 0.139 0.000 0.856 159 D CB -0.545 40.294 40.800 0.065 0.000 0.934 159 D HN 0.213 nan 8.370 nan 0.000 0.453 160 A N -0.615 122.264 122.820 0.098 0.000 2.121 160 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 160 A C 1.408 178.857 177.584 -0.226 0.000 1.154 160 A CA 0.884 52.870 52.037 -0.084 0.000 0.679 160 A CB -0.528 18.368 19.000 -0.173 0.000 0.795 160 A HN 0.291 nan 8.150 nan 0.000 0.458 161 Y N -0.309 120.056 120.300 0.107 0.000 2.442 161 Y HA 0.216 4.766 4.550 -0.002 0.000 0.250 161 Y C 1.035 176.956 175.900 0.036 0.000 1.113 161 Y CA 0.011 58.156 58.100 0.075 0.000 1.273 161 Y CB 0.388 38.908 38.460 0.100 0.000 1.138 161 Y HN 0.125 nan 8.280 nan 0.000 0.522 162 K N 0.000 120.498 120.400 0.164 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.323 56.287 0.059 0.000 0.838 162 K CB 0.000 32.545 32.500 0.076 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543