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 1ky1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKMKPVYDS MDAVRRAAMI DATA SEQUENCE NMVFQMGETG VAGFTNSMRM MQQKRWDEAA VNMAKSRWYN 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 0.000 175.749 176.300 -0.919 0.000 1.140 1 M CA 0.000 54.789 55.300 -0.852 0.000 0.988 1 M CB 0.000 31.818 32.600 -1.303 0.000 1.302 2 N N 2.649 120.901 118.700 -0.746 0.000 3.243 2 N HA 0.513 5.252 4.740 -0.001 0.000 0.280 2 N C -0.047 175.312 175.510 -0.251 0.000 1.545 2 N CA -0.797 52.036 53.050 -0.362 0.000 0.854 2 N CB 0.318 38.760 38.487 -0.075 0.000 1.612 2 N HN 0.530 nan 8.380 nan 0.000 0.577 3 I N -0.431 120.110 120.570 -0.049 0.000 2.264 3 I HA 0.008 4.177 4.170 -0.001 0.000 0.248 3 I C 1.058 177.056 176.117 -0.199 0.000 1.111 3 I CA 1.424 62.642 61.300 -0.136 0.000 1.382 3 I CB -0.462 37.406 38.000 -0.220 0.000 1.060 3 I HN 0.597 nan 8.210 nan 0.000 0.418 4 F N 0.945 120.839 119.950 -0.093 0.000 2.113 4 F HA -0.130 4.397 4.527 -0.001 0.000 0.297 4 F C 2.458 178.321 175.800 0.104 0.000 1.103 4 F CA 1.736 59.739 58.000 0.005 0.000 1.248 4 F CB -0.673 38.283 39.000 -0.073 0.000 0.999 4 F HN 0.101 nan 8.300 nan 0.000 0.475 5 E N -0.085 120.182 120.200 0.113 0.000 2.106 5 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 5 E C 2.164 178.709 176.600 -0.091 0.000 0.984 5 E CA 1.139 57.534 56.400 -0.009 0.000 0.806 5 E CB -0.300 29.322 29.700 -0.130 0.000 0.750 5 E HN 0.435 nan 8.360 nan 0.000 0.458 6 M N 0.848 120.318 119.600 -0.218 0.000 2.067 6 M HA -0.178 4.301 4.480 -0.001 0.000 0.260 6 M C 2.120 178.345 176.300 -0.126 0.000 1.069 6 M CA 1.582 56.682 55.300 -0.334 0.000 1.117 6 M CB 0.006 32.361 32.600 -0.408 0.000 1.334 6 M HN 0.136 nan 8.290 nan 0.000 0.407 7 L N -0.264 120.912 121.223 -0.079 0.000 2.201 7 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 7 L C 2.588 179.386 176.870 -0.120 0.000 1.105 7 L CA 0.860 55.637 54.840 -0.105 0.000 0.775 7 L CB -0.506 41.425 42.059 -0.213 0.000 0.913 7 L HN 0.338 nan 8.230 nan 0.000 0.440 8 R N 0.732 121.189 120.500 -0.073 0.000 2.115 8 R HA -0.112 4.227 4.340 -0.001 0.000 0.230 8 R C 1.950 178.208 176.300 -0.070 0.000 1.111 8 R CA 1.475 57.472 56.100 -0.172 0.000 0.976 8 R CB -0.409 29.851 30.300 -0.066 0.000 0.870 8 R HN 0.269 nan 8.270 nan 0.000 0.445 9 I N 0.342 120.916 120.570 0.007 0.000 2.286 9 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 9 I C 1.426 177.586 176.117 0.071 0.000 1.104 9 I CA 1.392 62.729 61.300 0.062 0.000 1.397 9 I CB -0.232 37.867 38.000 0.165 0.000 1.072 9 I HN 0.157 nan 8.210 nan 0.000 0.417 10 D N 0.401 120.866 120.400 0.108 0.000 2.178 10 D HA -0.136 4.503 4.640 -0.001 0.000 0.202 10 D C 2.058 178.396 176.300 0.064 0.000 0.974 10 D CA 1.100 55.167 54.000 0.112 0.000 0.841 10 D CB 0.018 40.917 40.800 0.166 0.000 0.953 10 D HN 0.321 nan 8.370 nan 0.000 0.478 11 E N -0.329 119.883 120.200 0.019 0.000 2.340 11 E HA 0.235 4.584 4.350 -0.001 0.000 0.198 11 E C 1.295 177.895 176.600 0.001 0.000 0.961 11 E CA 0.488 56.914 56.400 0.044 0.000 0.905 11 E CB 0.876 30.599 29.700 0.039 0.000 0.884 11 E HN 0.181 nan 8.360 nan 0.000 0.491 12 G N 1.605 110.373 108.800 -0.054 0.000 2.782 12 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.228 12 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.228 12 G C -0.977 173.865 174.900 -0.096 0.000 1.372 12 G CA -0.137 44.915 45.100 -0.080 0.000 0.862 12 G HN 0.167 nan 8.290 nan 0.000 0.547 13 L N 0.183 121.348 121.223 -0.097 0.000 2.439 13 L HA 0.866 5.205 4.340 -0.001 0.000 0.270 13 L C -0.107 176.721 176.870 -0.069 0.000 0.972 13 L CA -0.730 54.068 54.840 -0.070 0.000 0.836 13 L CB 1.577 43.598 42.059 -0.063 0.000 1.255 13 L HN 0.797 nan 8.230 nan 0.000 0.404 14 R N 5.690 126.179 120.500 -0.017 0.000 2.575 14 R HA 0.475 4.814 4.340 -0.001 0.000 0.293 14 R C -0.264 176.101 176.300 0.108 0.000 0.983 14 R CA -0.681 55.414 56.100 -0.009 0.000 0.887 14 R CB 1.994 32.189 30.300 -0.174 0.000 1.184 14 R HN 0.742 nan 8.270 nan 0.000 0.445 15 L N 1.086 122.356 121.223 0.077 0.000 2.607 15 L HA 0.187 4.527 4.340 -0.001 0.000 0.228 15 L C 0.315 177.244 176.870 0.099 0.000 1.123 15 L CA 0.181 55.070 54.840 0.083 0.000 0.890 15 L CB -0.052 42.035 42.059 0.046 0.000 1.103 15 L HN 0.312 nan 8.230 nan 0.000 0.468 16 K N 0.977 121.460 120.400 0.137 0.000 2.375 16 K HA 0.428 4.747 4.320 -0.001 0.000 0.249 16 K C -0.426 176.304 176.600 0.216 0.000 0.942 16 K CA -0.608 55.760 56.287 0.136 0.000 0.806 16 K CB 1.233 33.794 32.500 0.102 0.000 1.227 16 K HN -0.081 nan 8.250 nan 0.000 0.430 17 I N 5.009 125.668 120.570 0.149 0.000 2.919 17 I HA -0.062 4.107 4.170 -0.001 0.000 0.303 17 I C -0.082 176.186 176.117 0.252 0.000 1.221 17 I CA 0.715 62.101 61.300 0.143 0.000 1.444 17 I CB -0.289 37.737 38.000 0.044 0.000 1.331 17 I HN 0.669 nan 8.210 nan 0.000 0.572 18 Y N 4.533 124.944 120.300 0.185 0.000 2.644 18 Y HA 0.613 5.163 4.550 -0.001 0.000 0.338 18 Y C -1.133 174.859 175.900 0.154 0.000 1.119 18 Y CA -1.597 56.594 58.100 0.152 0.000 1.060 18 Y CB 0.990 39.502 38.460 0.088 0.000 1.294 18 Y HN 0.245 nan 8.280 nan 0.000 0.472 19 K N 2.809 123.294 120.400 0.142 0.000 2.211 19 K HA 0.165 4.484 4.320 -0.001 0.000 0.275 19 K C -0.696 175.946 176.600 0.070 0.000 1.024 19 K CA -0.649 55.609 56.287 -0.049 0.000 0.887 19 K CB 1.139 33.587 32.500 -0.086 0.000 1.084 19 K HN 0.907 nan 8.250 nan 0.000 0.463 20 D N 1.097 121.464 120.400 -0.054 0.000 2.325 20 D HA -0.074 4.565 4.640 -0.001 0.000 0.262 20 D C 0.948 177.248 176.300 0.000 0.000 1.263 20 D CA 0.001 54.041 54.000 0.067 0.000 1.020 20 D CB 0.031 40.867 40.800 0.060 0.000 1.117 20 D HN 0.522 nan 8.370 nan 0.000 0.545 21 T N -3.083 111.478 114.554 0.012 0.000 3.072 21 T HA -0.034 4.315 4.350 -0.001 0.000 0.266 21 T C 1.015 175.642 174.700 -0.121 0.000 1.127 21 T CA 0.577 62.659 62.100 -0.030 0.000 1.107 21 T CB -0.151 68.722 68.868 0.008 0.000 0.910 21 T HN 0.432 nan 8.240 nan 0.000 0.513 22 E N 0.841 120.883 120.200 -0.263 0.000 2.474 22 E HA 0.260 4.609 4.350 -0.001 0.000 0.195 22 E C 1.469 177.641 176.600 -0.713 0.000 1.039 22 E CA 0.389 56.499 56.400 -0.484 0.000 0.881 22 E CB 0.372 29.717 29.700 -0.591 0.000 0.970 22 E HN 0.667 nan 8.360 nan 0.000 0.486 23 G N 1.434 109.910 108.800 -0.540 0.000 2.132 23 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.234 23 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.234 23 G C -0.113 174.502 174.900 -0.476 0.000 0.989 23 G CA -0.037 44.812 45.100 -0.418 0.000 0.676 23 G HN 0.277 nan 8.290 nan 0.000 0.522 24 Y N -0.882 119.281 120.300 -0.229 0.000 2.335 24 Y HA 0.585 5.134 4.550 -0.001 0.000 0.323 24 Y C 1.036 176.711 175.900 -0.374 0.000 1.224 24 Y CA -1.468 56.444 58.100 -0.313 0.000 1.241 24 Y CB 0.781 39.148 38.460 -0.154 0.000 1.235 24 Y HN 0.146 nan 8.280 nan 0.000 0.492 25 Y N 1.370 121.737 120.300 0.112 0.000 2.526 25 Y HA 0.160 4.709 4.550 -0.001 0.000 0.330 25 Y C 0.436 176.258 175.900 -0.130 0.000 1.156 25 Y CA 0.496 58.570 58.100 -0.042 0.000 1.419 25 Y CB 0.554 39.003 38.460 -0.018 0.000 1.250 25 Y HN 0.548 nan 8.280 nan 0.000 0.540 26 T N 4.488 118.956 114.554 -0.143 0.000 2.816 26 T HA 0.648 4.997 4.350 -0.001 0.000 0.299 26 T C -1.327 173.144 174.700 -0.382 0.000 1.230 26 T CA -0.711 61.192 62.100 -0.328 0.000 1.007 26 T CB 2.055 70.555 68.868 -0.613 0.000 1.289 26 T HN 0.550 nan 8.240 nan 0.000 0.508 27 I N -0.663 119.861 120.570 -0.076 0.000 3.181 27 I HA 0.591 4.760 4.170 -0.001 0.000 0.311 27 I C 0.558 176.859 176.117 0.307 0.000 1.287 27 I CA 0.346 61.747 61.300 0.169 0.000 0.958 27 I CB 1.624 39.708 38.000 0.140 0.000 1.294 27 I HN 0.937 nan 8.210 nan 0.000 0.467 28 G N 3.462 112.433 108.800 0.285 0.000 2.556 28 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.283 28 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.283 28 G C -0.174 174.834 174.900 0.180 0.000 1.177 28 G CA 0.320 45.535 45.100 0.192 0.000 0.978 28 G HN 0.742 nan 8.290 nan 0.000 0.554 29 I N 2.602 123.245 120.570 0.122 0.000 2.448 29 I HA 0.479 4.648 4.170 -0.001 0.000 0.284 29 I C 1.379 177.639 176.117 0.239 0.000 1.135 29 I CA 0.755 62.051 61.300 -0.007 0.000 1.207 29 I CB 0.216 37.918 38.000 -0.496 0.000 1.548 29 I HN 1.831 nan 8.210 nan 0.000 0.543 30 G N 2.684 111.683 108.800 0.333 0.000 2.176 30 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.252 30 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.252 30 G C 0.136 175.215 174.900 0.298 0.000 1.024 30 G CA 0.007 45.344 45.100 0.396 0.000 0.755 30 G HN 0.738 nan 8.290 nan 0.000 0.507 31 H N -0.326 118.844 119.070 0.168 0.000 2.846 31 H HA 0.539 5.094 4.556 -0.001 0.000 0.278 31 H C 0.654 175.987 175.328 0.008 0.000 1.117 31 H CA -0.821 55.267 56.048 0.066 0.000 1.406 31 H CB 0.489 30.311 29.762 0.100 0.000 1.445 31 H HN 0.369 nan 8.280 nan 0.000 0.469 32 L N 5.725 126.722 121.223 -0.378 0.000 2.462 32 L HA 0.061 4.400 4.340 -0.001 0.000 0.272 32 L C -0.140 176.573 176.870 -0.262 0.000 1.166 32 L CA 0.462 55.157 54.840 -0.242 0.000 0.880 32 L CB 0.281 42.218 42.059 -0.203 0.000 1.142 32 L HN 0.874 nan 8.230 nan 0.000 0.473 33 L N 3.160 124.341 121.223 -0.069 0.000 2.221 33 L HA 0.240 4.579 4.340 -0.001 0.000 0.202 33 L C 0.774 177.626 176.870 -0.030 0.000 1.074 33 L CA 0.702 55.537 54.840 -0.008 0.000 0.795 33 L CB -0.031 42.069 42.059 0.069 0.000 0.960 33 L HN 0.795 nan 8.230 nan 0.000 0.458 34 T N -1.751 112.798 114.554 -0.008 0.000 2.977 34 T HA 0.183 4.533 4.350 -0.001 0.000 0.345 34 T C -0.362 174.276 174.700 -0.104 0.000 1.562 34 T CA -0.648 61.430 62.100 -0.037 0.000 1.090 34 T CB 1.481 70.369 68.868 0.033 0.000 1.383 34 T HN -0.031 nan 8.240 nan 0.000 0.484 35 K N 1.327 121.577 120.400 -0.251 0.000 2.444 35 K HA 0.180 4.499 4.320 -0.001 0.000 0.193 35 K C 0.859 177.384 176.600 -0.124 0.000 1.024 35 K CA -0.052 55.938 56.287 -0.495 0.000 1.077 35 K CB 0.298 32.422 32.500 -0.627 0.000 0.833 35 K HN 0.520 nan 8.250 nan 0.000 0.517 36 S N 1.039 116.749 115.700 0.017 0.000 2.586 36 S HA 0.214 4.684 4.470 -0.001 0.000 0.274 36 S C -1.910 172.829 174.600 0.232 0.000 1.281 36 S CA -1.446 56.813 58.200 0.099 0.000 1.035 36 S CB 1.102 64.339 63.200 0.061 0.000 0.962 36 S HN -0.138 nan 8.310 nan 0.000 0.512 37 P HA 0.070 nan 4.420 nan 0.000 0.230 37 P C 0.271 177.755 177.300 0.308 0.000 1.158 37 P CA 0.399 63.624 63.100 0.209 0.000 0.769 37 P CB -0.067 31.701 31.700 0.115 0.000 0.807 38 S N 0.062 115.897 115.700 0.225 0.000 2.489 38 S HA 0.201 4.670 4.470 -0.001 0.000 0.277 38 S C 0.985 175.572 174.600 -0.021 0.000 1.230 38 S CA -0.679 57.589 58.200 0.112 0.000 1.053 38 S CB 0.136 63.361 63.200 0.042 0.000 0.955 38 S HN -0.129 nan 8.310 nan 0.000 0.488 39 L N 6.010 127.163 121.223 -0.117 0.000 2.240 39 L HA 0.142 4.481 4.340 -0.001 0.000 0.211 39 L C 1.776 178.476 176.870 -0.283 0.000 1.106 39 L CA 1.587 56.172 54.840 -0.425 0.000 0.793 39 L CB -0.545 41.352 42.059 -0.270 0.000 0.927 39 L HN 0.628 nan 8.230 nan 0.000 0.446 40 N N 0.305 118.922 118.700 -0.139 0.000 2.171 40 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 40 N C 1.882 177.337 175.510 -0.093 0.000 1.021 40 N CA 1.411 54.404 53.050 -0.096 0.000 0.854 40 N CB -0.362 38.094 38.487 -0.051 0.000 0.994 40 N HN 0.477 nan 8.380 nan 0.000 0.426 41 A N 1.324 124.096 122.820 -0.079 0.000 1.892 41 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 41 A C 2.385 179.918 177.584 -0.085 0.000 1.188 41 A CA 2.231 54.234 52.037 -0.057 0.000 0.631 41 A CB -0.898 18.088 19.000 -0.022 0.000 0.822 41 A HN 0.337 nan 8.150 nan 0.000 0.447 42 A N -0.563 122.151 122.820 -0.177 0.000 1.933 42 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 42 A C 2.101 179.597 177.584 -0.146 0.000 1.175 42 A CA 1.818 53.731 52.037 -0.207 0.000 0.628 42 A CB -0.403 18.260 19.000 -0.562 0.000 0.814 42 A HN 0.560 nan 8.150 nan 0.000 0.444 43 K N -0.343 119.965 120.400 -0.154 0.000 2.148 43 K HA -0.088 4.231 4.320 -0.001 0.000 0.204 43 K C 2.397 178.966 176.600 -0.051 0.000 1.050 43 K CA 1.257 57.489 56.287 -0.092 0.000 0.942 43 K CB -0.131 32.318 32.500 -0.085 0.000 0.724 43 K HN 0.499 nan 8.250 nan 0.000 0.446 44 S N 0.962 116.633 115.700 -0.048 0.000 2.371 44 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 44 S C 1.787 176.378 174.600 -0.016 0.000 1.029 44 S CA 0.978 59.161 58.200 -0.028 0.000 0.978 44 S CB -0.043 63.142 63.200 -0.026 0.000 0.833 44 S HN 0.162 nan 8.310 nan 0.000 0.466 45 E N 1.091 121.282 120.200 -0.015 0.000 2.085 45 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 45 E C 2.080 178.692 176.600 0.021 0.000 0.994 45 E CA 0.969 57.373 56.400 0.007 0.000 0.801 45 E CB -0.734 28.973 29.700 0.011 0.000 0.743 45 E HN 0.486 nan 8.360 nan 0.000 0.453 46 L N 1.880 123.110 121.223 0.010 0.000 2.042 46 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 46 L C 1.537 178.410 176.870 0.005 0.000 1.076 46 L CA 1.925 56.775 54.840 0.017 0.000 0.749 46 L CB -0.510 41.552 42.059 0.005 0.000 0.893 46 L HN -0.069 nan 8.230 nan 0.000 0.432 47 D N -0.618 119.781 120.400 -0.003 0.000 2.144 47 D HA -0.193 4.446 4.640 -0.001 0.000 0.200 47 D C 2.133 178.432 176.300 -0.001 0.000 0.978 47 D CA 1.149 55.146 54.000 -0.004 0.000 0.833 47 D CB 0.009 40.805 40.800 -0.007 0.000 0.961 47 D HN 0.398 nan 8.370 nan 0.000 0.470 48 K N 0.773 121.174 120.400 0.002 0.000 2.057 48 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 48 K C 1.943 178.548 176.600 0.007 0.000 1.049 48 K CA 1.362 57.652 56.287 0.005 0.000 0.931 48 K CB -0.008 32.496 32.500 0.008 0.000 0.714 48 K HN 0.010 nan 8.250 nan 0.000 0.440 49 A N 0.860 123.687 122.820 0.011 0.000 1.930 49 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 49 A C 1.966 179.539 177.584 -0.019 0.000 1.175 49 A CA 1.090 53.129 52.037 0.002 0.000 0.627 49 A CB -0.273 18.730 19.000 0.005 0.000 0.815 49 A HN 0.304 nan 8.150 nan 0.000 0.443 50 I N -1.543 119.018 120.570 -0.016 0.000 2.703 50 I HA 0.107 4.276 4.170 -0.001 0.000 0.259 50 I C 1.739 177.851 176.117 -0.008 0.000 1.151 50 I CA 1.451 62.741 61.300 -0.017 0.000 1.470 50 I CB -1.250 36.743 38.000 -0.013 0.000 1.112 50 I HN 0.522 nan 8.210 nan 0.000 0.437 51 G N 2.851 111.648 108.800 -0.005 0.000 2.142 51 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.225 51 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.225 51 G C 0.340 175.238 174.900 -0.002 0.000 1.015 51 G CA 0.438 45.537 45.100 -0.003 0.000 0.716 51 G HN 0.600 nan 8.290 nan 0.000 0.508 52 R N -2.100 118.399 120.500 -0.003 0.000 2.756 52 R HA 0.473 4.812 4.340 -0.001 0.000 0.273 52 R C -1.323 174.975 176.300 -0.003 0.000 1.030 52 R CA -0.849 55.249 56.100 -0.002 0.000 0.887 52 R CB 0.041 30.340 30.300 -0.001 0.000 1.274 52 R HN 0.037 nan 8.270 nan 0.000 0.461 53 N N 0.578 119.276 118.700 -0.003 0.000 2.555 53 N HA 0.071 4.810 4.740 -0.001 0.000 0.244 53 N C 0.672 176.180 175.510 -0.003 0.000 1.114 53 N CA 0.181 53.229 53.050 -0.004 0.000 0.963 53 N CB 1.312 39.797 38.487 -0.004 0.000 1.276 53 N HN 0.648 nan 8.380 nan 0.000 0.510 54 T N 0.317 114.869 114.554 -0.003 0.000 2.978 54 T HA -0.035 4.314 4.350 -0.001 0.000 0.262 54 T C 0.992 175.692 174.700 0.001 0.000 1.063 54 T CA 0.553 62.653 62.100 0.000 0.000 1.140 54 T CB -0.192 68.677 68.868 0.002 0.000 0.886 54 T HN 0.552 nan 8.240 nan 0.000 0.470 55 N N 0.615 119.313 118.700 -0.005 0.000 2.776 55 N HA -0.146 4.593 4.740 -0.001 0.000 0.250 55 N C 0.911 176.419 175.510 -0.003 0.000 1.112 55 N CA 1.514 54.561 53.050 -0.005 0.000 0.733 55 N CB -1.610 36.876 38.487 -0.001 0.000 1.097 55 N HN 1.227 nan 8.380 nan 0.000 0.558 56 G N -2.622 106.175 108.800 -0.005 0.000 2.162 56 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.260 56 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.260 56 G C -0.098 174.817 174.900 0.025 0.000 0.976 56 G CA 0.459 45.559 45.100 0.000 0.000 0.655 56 G HN 1.007 nan 8.290 nan 0.000 0.533 57 V N 1.498 121.426 119.914 0.023 0.000 2.686 57 V HA 0.769 4.888 4.120 -0.001 0.000 0.306 57 V C 0.344 176.454 176.094 0.026 0.000 1.065 57 V CA -0.358 61.961 62.300 0.031 0.000 0.894 57 V CB 1.927 33.765 31.823 0.026 0.000 1.004 57 V HN 0.771 nan 8.190 nan 0.000 0.424 58 I N 1.269 121.859 120.570 0.033 0.000 3.108 58 I HA 0.908 5.077 4.170 -0.001 0.000 0.312 58 I C 0.243 176.376 176.117 0.026 0.000 1.095 58 I CA -0.595 60.720 61.300 0.026 0.000 1.000 58 I CB 2.562 40.579 38.000 0.028 0.000 1.229 58 I HN 0.652 nan 8.210 nan 0.000 0.454 59 T N -0.905 113.662 114.554 0.021 0.000 2.862 59 T HA 0.319 4.669 4.350 -0.001 0.000 0.276 59 T C 0.786 175.501 174.700 0.024 0.000 0.974 59 T CA -0.352 61.760 62.100 0.019 0.000 0.966 59 T CB 1.632 70.509 68.868 0.014 0.000 1.072 59 T HN 0.906 nan 8.240 nan 0.000 0.538 60 K N 0.212 120.624 120.400 0.021 0.000 2.057 60 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 60 K C 1.744 178.362 176.600 0.031 0.000 1.049 60 K CA 1.903 58.204 56.287 0.024 0.000 0.931 60 K CB -0.360 32.150 32.500 0.015 0.000 0.714 60 K HN 0.635 nan 8.250 nan 0.000 0.440 61 D N 0.610 121.024 120.400 0.023 0.000 2.104 61 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 61 D C 1.736 178.055 176.300 0.031 0.000 0.994 61 D CA 1.404 55.419 54.000 0.024 0.000 0.830 61 D CB -0.006 40.802 40.800 0.013 0.000 0.959 61 D HN 0.444 nan 8.370 nan 0.000 0.452 62 E N 0.989 121.204 120.200 0.025 0.000 2.077 62 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 62 E C 2.236 178.855 176.600 0.032 0.000 0.989 62 E CA 0.835 57.247 56.400 0.020 0.000 0.800 62 E CB -0.075 29.632 29.700 0.012 0.000 0.746 62 E HN 0.171 nan 8.360 nan 0.000 0.452 63 A N 1.669 124.517 122.820 0.047 0.000 1.873 63 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 63 A C 1.981 179.646 177.584 0.134 0.000 1.193 63 A CA 1.867 53.948 52.037 0.074 0.000 0.629 63 A CB -0.575 18.464 19.000 0.065 0.000 0.826 63 A HN 0.191 nan 8.150 nan 0.000 0.447 64 E N -0.813 119.467 120.200 0.133 0.000 2.110 64 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 64 E C 2.124 178.835 176.600 0.185 0.000 0.988 64 E CA 1.283 57.806 56.400 0.204 0.000 0.804 64 E CB -0.099 29.679 29.700 0.131 0.000 0.745 64 E HN 0.653 nan 8.360 nan 0.000 0.458 65 K N 0.884 121.345 120.400 0.103 0.000 2.026 65 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 65 K C 2.118 178.772 176.600 0.090 0.000 1.048 65 K CA 0.924 57.253 56.287 0.071 0.000 0.929 65 K CB -0.034 32.485 32.500 0.031 0.000 0.713 65 K HN 0.075 nan 8.250 nan 0.000 0.439 66 L N 0.183 121.449 121.223 0.071 0.000 2.042 66 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 66 L C 2.463 179.469 176.870 0.227 0.000 1.076 66 L CA 1.147 56.005 54.840 0.030 0.000 0.749 66 L CB -0.555 41.404 42.059 -0.168 0.000 0.893 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 F N 1.500 121.540 119.950 0.151 0.000 2.134 67 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 67 F C 2.402 178.397 175.800 0.326 0.000 1.097 67 F CA 1.441 59.608 58.000 0.279 0.000 1.264 67 F CB -0.501 38.653 39.000 0.257 0.000 1.001 67 F HN 0.093 nan 8.300 nan 0.000 0.479 68 N N 0.640 119.464 118.700 0.207 0.000 2.069 68 N HA -0.216 4.523 4.740 -0.001 0.000 0.191 68 N C 1.876 177.465 175.510 0.132 0.000 1.031 68 N CA 1.785 54.927 53.050 0.153 0.000 0.852 68 N CB -0.646 37.885 38.487 0.074 0.000 1.018 68 N HN 0.522 nan 8.380 nan 0.000 0.423 69 Q N 0.195 120.069 119.800 0.125 0.000 2.084 69 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 69 Q C 1.068 177.137 176.000 0.114 0.000 0.978 69 Q CA 1.113 56.975 55.803 0.098 0.000 0.844 69 Q CB 0.019 28.805 28.738 0.081 0.000 0.898 69 Q HN 0.347 nan 8.270 nan 0.000 0.426 70 D N -0.308 120.203 120.400 0.185 0.000 2.149 70 D HA -0.097 4.542 4.640 -0.001 0.000 0.201 70 D C 1.905 178.325 176.300 0.200 0.000 0.972 70 D CA 0.745 54.857 54.000 0.188 0.000 0.835 70 D CB 0.007 40.960 40.800 0.254 0.000 0.966 70 D HN 0.043 nan 8.370 nan 0.000 0.476 71 V N 1.178 121.192 119.914 0.166 0.000 2.358 71 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 71 V C 2.145 178.229 176.094 -0.017 0.000 1.047 71 V CA 1.589 63.892 62.300 0.005 0.000 1.035 71 V CB -0.347 31.151 31.823 -0.542 0.000 0.658 71 V HN 0.093 nan 8.190 nan 0.000 0.452 72 D N 0.685 121.094 120.400 0.016 0.000 2.123 72 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 72 D C 2.127 178.431 176.300 0.007 0.000 0.992 72 D CA 1.798 55.810 54.000 0.020 0.000 0.833 72 D CB -0.102 40.726 40.800 0.047 0.000 0.954 72 D HN 0.368 nan 8.370 nan 0.000 0.455 73 A N 0.475 123.305 122.820 0.018 0.000 1.930 73 A HA 0.087 4.406 4.320 -0.001 0.000 0.217 73 A C 2.396 179.968 177.584 -0.020 0.000 1.175 73 A CA 2.195 54.231 52.037 -0.002 0.000 0.627 73 A CB -0.927 18.073 19.000 -0.000 0.000 0.815 73 A HN 0.320 nan 8.150 nan 0.000 0.443 74 A N -0.315 122.504 122.820 -0.002 0.000 1.865 74 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 74 A C 2.233 179.781 177.584 -0.060 0.000 1.191 74 A CA 1.915 53.948 52.037 -0.007 0.000 0.623 74 A CB -1.144 17.908 19.000 0.087 0.000 0.826 74 A HN 0.415 nan 8.150 nan 0.000 0.444 75 V N -0.029 119.842 119.914 -0.072 0.000 2.252 75 V HA -0.344 3.775 4.120 -0.001 0.000 0.249 75 V C 2.651 178.649 176.094 -0.161 0.000 1.056 75 V CA 2.546 64.761 62.300 -0.143 0.000 1.022 75 V CB -0.878 30.892 31.823 -0.088 0.000 0.641 75 V HN 0.548 nan 8.190 nan 0.000 0.445 76 R N 0.025 120.471 120.500 -0.091 0.000 2.120 76 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 76 R C 2.416 178.668 176.300 -0.080 0.000 1.123 76 R CA 1.317 57.372 56.100 -0.075 0.000 0.975 76 R CB -0.765 29.511 30.300 -0.039 0.000 0.866 76 R HN 0.630 nan 8.270 nan 0.000 0.446 77 G N 0.664 109.416 108.800 -0.079 0.000 2.408 77 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 77 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 77 G C 1.388 176.231 174.900 -0.094 0.000 1.150 77 G CA 0.464 45.521 45.100 -0.072 0.000 0.776 77 G HN 0.170 nan 8.290 nan 0.000 0.542 78 I N 0.376 120.855 120.570 -0.152 0.000 2.142 78 I HA -0.120 4.050 4.170 -0.001 0.000 0.240 78 I C 2.649 178.660 176.117 -0.178 0.000 1.078 78 I CA 0.782 61.961 61.300 -0.203 0.000 1.343 78 I CB -0.160 37.590 38.000 -0.418 0.000 1.046 78 I HN 0.107 nan 8.210 nan 0.000 0.405 79 L N 0.116 121.217 121.223 -0.203 0.000 2.191 79 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 79 L C 2.555 179.389 176.870 -0.060 0.000 1.103 79 L CA 1.176 55.942 54.840 -0.123 0.000 0.769 79 L CB -0.600 41.398 42.059 -0.101 0.000 0.908 79 L HN 0.234 nan 8.230 nan 0.000 0.438 80 R N -0.544 119.921 120.500 -0.059 0.000 2.200 80 R HA 0.024 4.363 4.340 -0.001 0.000 0.208 80 R C 0.834 177.118 176.300 -0.027 0.000 1.033 80 R CA -0.008 56.071 56.100 -0.035 0.000 1.000 80 R CB -0.342 29.938 30.300 -0.033 0.000 0.906 80 R HN 0.279 nan 8.270 nan 0.000 0.462 81 N N 1.238 119.917 118.700 -0.035 0.000 2.470 81 N HA 0.057 4.796 4.740 -0.001 0.000 0.268 81 N C 0.517 176.023 175.510 -0.008 0.000 1.136 81 N CA 0.161 53.199 53.050 -0.021 0.000 0.961 81 N CB 1.643 40.115 38.487 -0.025 0.000 1.067 81 N HN 0.043 nan 8.380 nan 0.000 0.468 82 A N 4.610 127.429 122.820 -0.002 0.000 1.930 82 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 82 A C 1.791 179.383 177.584 0.012 0.000 1.175 82 A CA 1.395 53.436 52.037 0.006 0.000 0.627 82 A CB -0.045 18.957 19.000 0.003 0.000 0.815 82 A HN 0.694 nan 8.150 nan 0.000 0.443 83 K N -1.185 119.222 120.400 0.012 0.000 2.361 83 K HA 0.281 4.601 4.320 -0.001 0.000 0.196 83 K C 1.730 178.348 176.600 0.030 0.000 1.039 83 K CA 0.688 56.985 56.287 0.018 0.000 1.001 83 K CB -0.060 32.449 32.500 0.015 0.000 0.795 83 K HN 0.505 nan 8.250 nan 0.000 0.495 84 M N -0.369 119.247 119.600 0.027 0.000 2.429 84 M HA 0.016 4.495 4.480 -0.001 0.000 0.265 84 M C 1.990 178.337 176.300 0.079 0.000 1.120 84 M CA 0.831 56.158 55.300 0.046 0.000 1.173 84 M CB 0.101 32.711 32.600 0.016 0.000 1.343 84 M HN -0.063 nan 8.290 nan 0.000 0.464 85 K N 0.958 121.389 120.400 0.051 0.000 2.089 85 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 85 K C -1.136 175.549 176.600 0.141 0.000 1.048 85 K CA 1.839 58.176 56.287 0.083 0.000 0.926 85 K CB -0.808 31.717 32.500 0.042 0.000 0.714 85 K HN 0.164 nan 8.250 nan 0.000 0.448 86 P HA -0.078 nan 4.420 nan 0.000 0.219 86 P C 1.315 178.674 177.300 0.099 0.000 1.150 86 P CA 0.844 63.995 63.100 0.086 0.000 0.814 86 P CB 0.070 31.801 31.700 0.051 0.000 0.787 87 V N -0.944 119.039 119.914 0.116 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 87 V C 2.475 178.667 176.094 0.165 0.000 1.045 87 V CA 1.616 63.988 62.300 0.121 0.000 1.024 87 V CB -1.540 30.354 31.823 0.118 0.000 0.651 87 V HN -0.006 nan 8.190 nan 0.000 0.449 88 Y N 1.591 121.931 120.300 0.067 0.000 2.165 88 Y HA -0.252 4.297 4.550 -0.003 0.000 0.286 88 Y C 2.305 178.242 175.900 0.062 0.000 1.155 88 Y CA 2.090 60.232 58.100 0.071 0.000 1.164 88 Y CB -0.275 38.215 38.460 0.050 0.000 0.978 88 Y HN 0.297 nan 8.280 nan 0.000 0.513 89 D N -0.814 119.674 120.400 0.148 0.000 2.264 89 D HA -0.126 4.513 4.640 -0.001 0.000 0.208 89 D C 2.299 178.600 176.300 0.002 0.000 0.966 89 D CA 1.404 55.433 54.000 0.049 0.000 0.864 89 D CB -0.346 40.514 40.800 0.099 0.000 0.933 89 D HN 0.499 nan 8.370 nan 0.000 0.499 90 S N -0.915 114.804 115.700 0.032 0.000 2.522 90 S HA 0.030 4.500 4.470 -0.001 0.000 0.227 90 S C 1.004 175.633 174.600 0.049 0.000 0.986 90 S CA 0.024 58.247 58.200 0.039 0.000 0.929 90 S CB -0.007 63.224 63.200 0.051 0.000 0.769 90 S HN 0.073 nan 8.310 nan 0.000 0.529 91 M N 2.880 122.482 119.600 0.004 0.000 2.444 91 M HA 0.326 4.805 4.480 -0.001 0.000 0.319 91 M C 0.108 176.362 176.300 -0.077 0.000 1.183 91 M CA -0.802 54.511 55.300 0.020 0.000 1.032 91 M CB 0.937 33.552 32.600 0.025 0.000 1.569 91 M HN 0.292 nan 8.290 nan 0.000 0.468 92 D N 1.007 121.365 120.400 -0.071 0.000 2.384 92 D HA 0.153 4.792 4.640 -0.001 0.000 0.244 92 D C 0.595 176.789 176.300 -0.176 0.000 1.251 92 D CA -0.262 53.669 54.000 -0.115 0.000 0.961 92 D CB 0.932 41.658 40.800 -0.122 0.000 1.116 92 D HN 0.681 nan 8.370 nan 0.000 0.484 93 A N 0.706 123.438 122.820 -0.147 0.000 1.972 93 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 93 A C 2.313 179.782 177.584 -0.193 0.000 1.169 93 A CA 1.138 53.095 52.037 -0.133 0.000 0.635 93 A CB -0.718 18.255 19.000 -0.045 0.000 0.810 93 A HN 0.434 nan 8.150 nan 0.000 0.446 94 V N -0.125 119.601 119.914 -0.313 0.000 2.323 94 V HA -0.219 3.900 4.120 -0.001 0.000 0.244 94 V C 2.606 178.349 176.094 -0.586 0.000 1.041 94 V CA 2.115 64.050 62.300 -0.608 0.000 1.025 94 V CB -0.719 30.648 31.823 -0.759 0.000 0.656 94 V HN 0.539 nan 8.190 nan 0.000 0.451 95 R N -0.284 119.949 120.500 -0.446 0.000 2.115 95 R HA -0.085 4.254 4.340 -0.001 0.000 0.230 95 R C 2.485 178.623 176.300 -0.269 0.000 1.111 95 R CA 1.120 56.989 56.100 -0.385 0.000 0.976 95 R CB -0.332 29.822 30.300 -0.243 0.000 0.870 95 R HN 0.454 nan 8.270 nan 0.000 0.445 96 R N 0.513 120.874 120.500 -0.232 0.000 2.105 96 R HA -0.101 4.238 4.340 -0.001 0.000 0.239 96 R C 2.344 178.623 176.300 -0.035 0.000 1.135 96 R CA 1.444 57.443 56.100 -0.169 0.000 0.967 96 R CB -0.365 29.694 30.300 -0.402 0.000 0.861 96 R HN 0.211 nan 8.270 nan 0.000 0.442 97 A N 1.127 123.869 122.820 -0.130 0.000 1.933 97 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 97 A C 2.359 179.841 177.584 -0.170 0.000 1.175 97 A CA 1.698 53.687 52.037 -0.079 0.000 0.628 97 A CB -0.644 18.382 19.000 0.044 0.000 0.814 97 A HN 0.411 nan 8.150 nan 0.000 0.444 98 A N -0.832 121.744 122.820 -0.406 0.000 1.908 98 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 98 A C 2.276 179.639 177.584 -0.367 0.000 1.181 98 A CA 1.911 53.566 52.037 -0.636 0.000 0.627 98 A CB -0.499 17.518 19.000 -1.638 0.000 0.818 98 A HN 0.575 nan 8.150 nan 0.000 0.445 99 M N -0.582 118.948 119.600 -0.117 0.000 2.132 99 M HA -0.078 4.401 4.480 -0.001 0.000 0.263 99 M C 1.927 178.295 176.300 0.113 0.000 1.065 99 M CA 1.620 57.045 55.300 0.209 0.000 1.122 99 M CB -0.313 32.501 32.600 0.357 0.000 1.365 99 M HN 0.458 nan 8.290 nan 0.000 0.411 100 I N 0.058 120.683 120.570 0.093 0.000 2.226 100 I HA -0.342 3.827 4.170 -0.001 0.000 0.245 100 I C 2.331 178.487 176.117 0.066 0.000 1.100 100 I CA 1.040 62.376 61.300 0.059 0.000 1.374 100 I CB -0.934 37.086 38.000 0.033 0.000 1.057 100 I HN 0.453 nan 8.210 nan 0.000 0.413 101 N N 1.477 120.191 118.700 0.023 0.000 2.069 101 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 101 N C 1.969 177.556 175.510 0.128 0.000 1.031 101 N CA 1.867 54.950 53.050 0.055 0.000 0.852 101 N CB -0.116 38.397 38.487 0.043 0.000 1.018 101 N HN 0.292 nan 8.380 nan 0.000 0.423 102 M N -0.014 119.619 119.600 0.055 0.000 2.086 102 M HA -0.138 4.341 4.480 -0.001 0.000 0.261 102 M C 2.265 178.536 176.300 -0.048 0.000 1.067 102 M CA 1.128 56.382 55.300 -0.077 0.000 1.116 102 M CB -0.246 32.179 32.600 -0.292 0.000 1.348 102 M HN -0.054 nan 8.290 nan 0.000 0.407 103 V N -0.079 119.839 119.914 0.006 0.000 2.407 103 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 103 V C 2.108 178.244 176.094 0.071 0.000 1.055 103 V CA 1.865 64.171 62.300 0.011 0.000 1.049 103 V CB -0.772 31.050 31.823 -0.001 0.000 0.662 103 V HN 0.370 nan 8.190 nan 0.000 0.455 104 F N 0.555 120.496 119.950 -0.015 0.000 2.095 104 F HA -0.268 4.258 4.527 -0.002 0.000 0.298 104 F C 2.649 178.472 175.800 0.038 0.000 1.104 104 F CA 2.444 60.457 58.000 0.022 0.000 1.232 104 F CB -0.145 38.887 39.000 0.054 0.000 0.987 104 F HN 0.105 nan 8.300 nan 0.000 0.475 105 Q N 0.042 120.035 119.800 0.321 0.000 2.123 105 Q HA -0.174 4.165 4.340 -0.001 0.000 0.199 105 Q C 1.916 177.975 176.000 0.099 0.000 0.966 105 Q CA 1.801 57.751 55.803 0.244 0.000 0.845 105 Q CB -0.036 28.874 28.738 0.286 0.000 0.907 105 Q HN 0.664 nan 8.270 nan 0.000 0.439 106 M N -2.800 116.817 119.600 0.028 0.000 2.292 106 M HA 0.371 4.850 4.480 -0.001 0.000 0.286 106 M C 0.497 176.787 176.300 -0.018 0.000 1.002 106 M CA 0.594 55.894 55.300 0.001 0.000 1.029 106 M CB 1.340 33.912 32.600 -0.047 0.000 1.537 106 M HN 0.060 nan 8.290 nan 0.000 0.543 107 G N 1.959 110.736 108.800 -0.038 0.000 2.755 107 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.686 107 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.686 107 G C -0.204 174.675 174.900 -0.034 0.000 1.427 107 G CA 0.040 45.112 45.100 -0.047 0.000 0.873 107 G HN 0.577 nan 8.290 nan 0.000 0.580 108 E N -0.197 119.982 120.200 -0.035 0.000 2.204 108 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 108 E C 2.639 179.235 176.600 -0.007 0.000 0.990 108 E CA 1.770 58.155 56.400 -0.025 0.000 0.821 108 E CB -0.090 29.593 29.700 -0.028 0.000 0.750 108 E HN 0.647 nan 8.360 nan 0.000 0.477 109 T N -0.547 114.004 114.554 -0.005 0.000 2.732 109 T HA -0.092 4.257 4.350 -0.001 0.000 0.261 109 T C 1.980 176.700 174.700 0.034 0.000 1.040 109 T CA 1.062 63.167 62.100 0.009 0.000 1.145 109 T CB -0.568 68.299 68.868 -0.001 0.000 0.866 109 T HN 0.310 nan 8.240 nan 0.000 0.427 110 G N 1.114 109.936 108.800 0.038 0.000 2.408 110 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.217 110 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.217 110 G C 1.631 176.618 174.900 0.146 0.000 1.150 110 G CA 0.640 45.790 45.100 0.083 0.000 0.776 110 G HN 0.445 nan 8.290 nan 0.000 0.542 111 V N 1.324 121.271 119.914 0.055 0.000 2.809 111 V HA 0.015 4.134 4.120 -0.001 0.000 0.256 111 V C 3.070 179.252 176.094 0.146 0.000 1.080 111 V CA 1.448 63.772 62.300 0.039 0.000 1.102 111 V CB -0.319 31.463 31.823 -0.069 0.000 0.705 111 V HN 0.444 nan 8.190 nan 0.000 0.475 112 A N 0.531 123.412 122.820 0.102 0.000 2.168 112 A HA 0.110 4.429 4.320 -0.001 0.000 0.215 112 A C 2.145 179.772 177.584 0.073 0.000 1.152 112 A CA 1.192 53.275 52.037 0.076 0.000 0.716 112 A CB -0.501 18.521 19.000 0.035 0.000 0.794 112 A HN 0.532 nan 8.150 nan 0.000 0.465 113 G N -2.376 106.480 108.800 0.092 0.000 3.088 113 G HA2 0.232 4.191 3.960 -0.001 0.000 0.212 113 G HA3 0.232 4.191 3.960 -0.001 0.000 0.212 113 G C 0.450 175.236 174.900 -0.190 0.000 1.173 113 G CA 0.021 45.094 45.100 -0.044 0.000 0.779 113 G HN 0.397 nan 8.290 nan 0.000 0.540 114 F N 0.647 120.573 119.950 -0.041 0.000 2.668 114 F HA 0.212 4.738 4.527 -0.002 0.000 0.297 114 F C 2.243 178.014 175.800 -0.048 0.000 1.124 114 F CA -0.139 57.830 58.000 -0.051 0.000 1.353 114 F CB 0.264 39.208 39.000 -0.093 0.000 0.992 114 F HN -0.034 nan 8.300 nan 0.000 0.524 115 T N 0.152 114.735 114.554 0.049 0.000 2.624 115 T HA -0.250 4.099 4.350 -0.001 0.000 0.268 115 T C 1.980 176.684 174.700 0.007 0.000 1.041 115 T CA 1.978 64.092 62.100 0.023 0.000 1.159 115 T CB -0.150 68.715 68.868 -0.005 0.000 0.863 115 T HN 0.272 nan 8.240 nan 0.000 0.434 116 N N 1.002 119.692 118.700 -0.016 0.000 2.120 116 N HA -0.043 4.696 4.740 -0.001 0.000 0.188 116 N C 2.193 177.696 175.510 -0.010 0.000 1.024 116 N CA 1.273 54.309 53.050 -0.022 0.000 0.852 116 N CB -0.595 37.869 38.487 -0.039 0.000 1.003 116 N HN 0.343 nan 8.380 nan 0.000 0.424 117 S N 1.242 116.954 115.700 0.021 0.000 2.382 117 S HA -0.012 4.457 4.470 -0.001 0.000 0.228 117 S C 2.049 176.640 174.600 -0.015 0.000 1.027 117 S CA 0.866 59.081 58.200 0.026 0.000 0.991 117 S CB -0.150 63.121 63.200 0.118 0.000 0.823 117 S HN 0.295 nan 8.310 nan 0.000 0.469 118 M N 0.995 120.599 119.600 0.007 0.000 2.132 118 M HA -0.081 4.398 4.480 -0.001 0.000 0.263 118 M C 2.540 178.827 176.300 -0.022 0.000 1.065 118 M CA 1.220 56.515 55.300 -0.008 0.000 1.122 118 M CB -0.365 32.251 32.600 0.026 0.000 1.365 118 M HN 0.243 nan 8.290 nan 0.000 0.411 119 R N 0.791 121.277 120.500 -0.023 0.000 2.120 119 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 119 R C 1.800 178.054 176.300 -0.077 0.000 1.123 119 R CA 1.527 57.603 56.100 -0.040 0.000 0.975 119 R CB -0.209 30.073 30.300 -0.030 0.000 0.866 119 R HN 0.386 nan 8.270 nan 0.000 0.446 120 M N -0.133 119.416 119.600 -0.085 0.000 2.200 120 M HA -0.084 4.395 4.480 -0.001 0.000 0.265 120 M C 2.382 178.551 176.300 -0.220 0.000 1.066 120 M CA 1.572 56.792 55.300 -0.133 0.000 1.127 120 M CB -0.097 32.443 32.600 -0.100 0.000 1.379 120 M HN 0.149 nan 8.290 nan 0.000 0.420 121 M N -0.427 119.077 119.600 -0.160 0.000 2.159 121 M HA -0.244 4.235 4.480 -0.001 0.000 0.263 121 M C 2.252 178.402 176.300 -0.250 0.000 1.063 121 M CA 1.692 56.871 55.300 -0.203 0.000 1.110 121 M CB -0.332 32.286 32.600 0.030 0.000 1.374 121 M HN 0.301 nan 8.290 nan 0.000 0.411 122 Q N 0.277 120.001 119.800 -0.127 0.000 2.124 122 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 122 Q C 1.539 177.441 176.000 -0.163 0.000 0.977 122 Q CA 1.435 57.181 55.803 -0.094 0.000 0.850 122 Q CB 0.091 28.801 28.738 -0.047 0.000 0.901 122 Q HN 0.568 nan 8.270 nan 0.000 0.429 123 Q N -0.308 119.365 119.800 -0.211 0.000 2.444 123 Q HA 0.004 4.343 4.340 -0.001 0.000 0.206 123 Q C -0.365 175.421 176.000 -0.356 0.000 0.948 123 Q CA 0.263 55.935 55.803 -0.219 0.000 0.946 123 Q CB 0.457 29.088 28.738 -0.178 0.000 1.027 123 Q HN 0.194 nan 8.270 nan 0.000 0.513 124 K N -0.024 119.991 120.400 -0.642 0.000 3.339 124 K HA -0.183 4.137 4.320 -0.001 0.000 0.299 124 K C -0.694 175.190 176.600 -1.195 0.000 1.270 124 K CA 0.551 56.117 56.287 -1.201 0.000 0.875 124 K CB -1.418 30.725 32.500 -0.595 0.000 1.298 124 K HN 0.286 nan 8.250 nan 0.000 0.485 125 R N 0.582 120.631 120.500 -0.751 0.000 2.891 125 R HA 0.083 4.422 4.340 -0.001 0.000 0.248 125 R C 0.729 176.859 176.300 -0.282 0.000 1.439 125 R CA -0.202 55.648 56.100 -0.417 0.000 1.288 125 R CB -0.239 29.918 30.300 -0.237 0.000 1.212 125 R HN 0.260 nan 8.270 nan 0.000 0.605 126 W N 1.107 122.411 121.300 0.006 0.000 2.353 126 W HA -0.149 4.511 4.660 0.000 0.000 0.319 126 W C 1.332 177.862 176.519 0.019 0.000 1.207 126 W CA 0.562 57.918 57.345 0.018 0.000 1.291 126 W CB -0.180 29.301 29.460 0.035 0.000 1.159 126 W HN 0.381 nan 8.180 nan 0.000 0.478 127 D N 0.343 120.880 120.400 0.229 0.000 2.149 127 D HA -0.190 4.449 4.640 -0.001 0.000 0.198 127 D C 1.796 178.148 176.300 0.087 0.000 0.990 127 D CA 1.838 55.921 54.000 0.139 0.000 0.839 127 D CB -0.387 40.473 40.800 0.100 0.000 0.948 127 D HN 0.338 nan 8.370 nan 0.000 0.460 128 E N 0.358 120.587 120.200 0.049 0.000 2.107 128 E HA -0.062 4.288 4.350 -0.001 0.000 0.191 128 E C 2.117 178.733 176.600 0.026 0.000 0.982 128 E CA 0.928 57.339 56.400 0.018 0.000 0.809 128 E CB -0.113 29.577 29.700 -0.016 0.000 0.756 128 E HN 0.243 nan 8.360 nan 0.000 0.459 129 A N 1.718 124.562 122.820 0.040 0.000 1.969 129 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 129 A C 2.420 180.049 177.584 0.074 0.000 1.169 129 A CA 1.470 53.530 52.037 0.039 0.000 0.635 129 A CB -0.568 18.452 19.000 0.034 0.000 0.810 129 A HN 0.281 nan 8.150 nan 0.000 0.445 130 A N -0.565 122.320 122.820 0.109 0.000 1.933 130 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 130 A C 2.219 179.844 177.584 0.067 0.000 1.175 130 A CA 1.779 53.890 52.037 0.124 0.000 0.628 130 A CB -0.786 18.297 19.000 0.139 0.000 0.814 130 A HN 0.352 nan 8.150 nan 0.000 0.444 131 V N 0.964 120.901 119.914 0.038 0.000 2.307 131 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 131 V C 2.519 178.601 176.094 -0.019 0.000 1.045 131 V CA 2.027 64.322 62.300 -0.008 0.000 1.024 131 V CB -0.886 30.936 31.823 -0.002 0.000 0.651 131 V HN 0.748 nan 8.190 nan 0.000 0.449 132 N N 0.111 118.817 118.700 0.010 0.000 2.104 132 N HA -0.189 4.550 4.740 -0.001 0.000 0.190 132 N C 1.875 177.424 175.510 0.066 0.000 1.024 132 N CA 1.787 54.845 53.050 0.013 0.000 0.853 132 N CB -0.113 38.382 38.487 0.014 0.000 1.008 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 M N 0.242 119.934 119.600 0.153 0.000 2.374 133 M HA -0.046 4.433 4.480 -0.001 0.000 0.264 133 M C 2.155 178.647 176.300 0.320 0.000 1.067 133 M CA 1.025 56.557 55.300 0.386 0.000 1.103 133 M CB -0.060 32.822 32.600 0.471 0.000 1.402 133 M HN 0.182 nan 8.290 nan 0.000 0.444 134 A N 0.386 123.199 122.820 -0.013 0.000 2.066 134 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 134 A C 1.177 178.557 177.584 -0.340 0.000 1.157 134 A CA 0.898 52.642 52.037 -0.487 0.000 0.670 134 A CB -0.371 18.138 19.000 -0.818 0.000 0.804 134 A HN 0.381 nan 8.150 nan 0.000 0.453 135 K N 1.865 122.200 120.400 -0.109 0.000 2.449 135 K HA 0.201 4.520 4.320 -0.001 0.000 0.237 135 K C -0.468 176.148 176.600 0.027 0.000 1.265 135 K CA 0.328 56.588 56.287 -0.046 0.000 1.193 135 K CB -0.360 32.111 32.500 -0.048 0.000 1.515 135 K HN 0.524 nan 8.250 nan 0.000 0.259 136 S N -1.148 114.631 115.700 0.131 0.000 2.570 136 S HA 0.281 4.750 4.470 -0.001 0.000 0.270 136 S C 0.568 175.331 174.600 0.271 0.000 1.149 136 S CA -1.171 57.150 58.200 0.203 0.000 0.837 136 S CB 2.026 65.480 63.200 0.424 0.000 1.124 136 S HN 0.473 nan 8.310 nan 0.000 0.465 137 R N -0.200 120.445 120.500 0.241 0.000 2.091 137 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 137 R C 1.911 178.405 176.300 0.323 0.000 1.136 137 R CA 2.089 58.329 56.100 0.233 0.000 0.959 137 R CB -0.521 29.894 30.300 0.192 0.000 0.856 137 R HN 0.793 nan 8.270 nan 0.000 0.437 138 W N 0.619 122.062 121.300 0.239 0.000 2.302 138 W HA -0.327 4.333 4.660 -0.000 0.000 0.320 138 W C 1.880 178.544 176.519 0.241 0.000 1.241 138 W CA 2.034 59.532 57.345 0.256 0.000 1.264 138 W CB -1.023 28.661 29.460 0.373 0.000 1.154 138 W HN 0.215 nan 8.180 nan 0.000 0.483 139 Y N 1.528 121.831 120.300 0.005 0.000 2.242 139 Y HA -0.209 4.341 4.550 -0.001 0.000 0.291 139 Y C 2.217 178.031 175.900 -0.143 0.000 1.137 139 Y CA 2.670 60.594 58.100 -0.292 0.000 1.181 139 Y CB -0.952 37.446 38.460 -0.104 0.000 0.989 139 Y HN 0.057 nan 8.280 nan 0.000 0.527 140 N N -0.516 118.279 118.700 0.158 0.000 2.120 140 N HA -0.204 4.535 4.740 -0.001 0.000 0.188 140 N C 1.703 177.195 175.510 -0.031 0.000 1.024 140 N CA 1.623 54.711 53.050 0.062 0.000 0.852 140 N CB -0.105 38.456 38.487 0.123 0.000 1.003 140 N HN 0.352 nan 8.380 nan 0.000 0.424 141 Q N -0.484 119.319 119.800 0.005 0.000 2.096 141 Q HA 0.017 4.356 4.340 -0.001 0.000 0.197 141 Q C 0.583 176.542 176.000 -0.067 0.000 0.964 141 Q CA 1.161 56.959 55.803 -0.008 0.000 0.838 141 Q CB -0.179 28.595 28.738 0.060 0.000 0.906 141 Q HN 0.458 nan 8.270 nan 0.000 0.444 142 T N -2.010 112.465 114.554 -0.133 0.000 3.410 142 T HA 0.314 4.663 4.350 -0.001 0.000 0.328 142 T C -2.379 172.118 174.700 -0.340 0.000 1.567 142 T CA -1.640 60.362 62.100 -0.164 0.000 1.626 142 T CB 1.487 70.327 68.868 -0.046 0.000 0.939 142 T HN -0.127 nan 8.240 nan 0.000 0.656 143 P HA -0.064 nan 4.420 nan 0.000 0.215 143 P C 1.376 178.400 177.300 -0.460 0.000 1.157 143 P CA 1.014 63.736 63.100 -0.630 0.000 0.863 143 P CB 0.196 31.542 31.700 -0.590 0.000 0.787 144 N N -0.223 118.307 118.700 -0.283 0.000 2.120 144 N HA -0.155 4.584 4.740 -0.001 0.000 0.188 144 N C 2.000 177.402 175.510 -0.179 0.000 1.024 144 N CA 0.912 53.842 53.050 -0.201 0.000 0.852 144 N CB -0.615 37.787 38.487 -0.142 0.000 1.003 144 N HN 0.168 nan 8.380 nan 0.000 0.424 145 R N 0.994 121.400 120.500 -0.157 0.000 2.062 145 R HA 0.006 4.346 4.340 -0.001 0.000 0.231 145 R C 2.042 178.275 176.300 -0.111 0.000 1.136 145 R CA 1.281 57.340 56.100 -0.069 0.000 0.948 145 R CB -0.293 30.034 30.300 0.045 0.000 0.845 145 R HN 0.153 nan 8.270 nan 0.000 0.430 146 A N 1.437 124.028 122.820 -0.381 0.000 1.892 146 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 146 A C 2.111 179.530 177.584 -0.275 0.000 1.188 146 A CA 1.862 53.451 52.037 -0.747 0.000 0.631 146 A CB -0.430 17.823 19.000 -1.246 0.000 0.822 146 A HN 0.348 nan 8.150 nan 0.000 0.447 147 K N -0.805 119.484 120.400 -0.183 0.000 2.063 147 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 147 K C 2.370 178.975 176.600 0.008 0.000 1.048 147 K CA 1.600 57.876 56.287 -0.019 0.000 0.928 147 K CB -0.177 32.287 32.500 -0.061 0.000 0.713 147 K HN 0.417 nan 8.250 nan 0.000 0.442 148 R N 0.106 120.577 120.500 -0.049 0.000 2.081 148 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 148 R C 2.250 178.632 176.300 0.137 0.000 1.131 148 R CA 1.345 57.395 56.100 -0.084 0.000 0.960 148 R CB -0.352 29.740 30.300 -0.348 0.000 0.856 148 R HN 0.045 nan 8.270 nan 0.000 0.436 149 V N 1.261 121.314 119.914 0.233 0.000 2.307 149 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 149 V C 2.255 178.560 176.094 0.352 0.000 1.045 149 V CA 1.605 64.093 62.300 0.313 0.000 1.024 149 V CB -0.340 31.782 31.823 0.497 0.000 0.651 149 V HN 0.251 nan 8.190 nan 0.000 0.449 150 I N 0.091 120.916 120.570 0.425 0.000 2.226 150 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 150 I C 2.528 178.820 176.117 0.293 0.000 1.100 150 I CA 1.850 63.420 61.300 0.450 0.000 1.374 150 I CB -0.614 37.583 38.000 0.330 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N -0.127 114.532 114.554 0.174 0.000 2.833 151 T HA -0.160 4.189 4.350 -0.001 0.000 0.269 151 T C 1.882 176.615 174.700 0.056 0.000 1.054 151 T CA 1.917 64.077 62.100 0.101 0.000 1.135 151 T CB -0.308 68.595 68.868 0.058 0.000 0.869 151 T HN 0.386 nan 8.240 nan 0.000 0.466 152 T N 1.403 115.986 114.554 0.048 0.000 2.777 152 T HA 0.023 4.372 4.350 -0.001 0.000 0.266 152 T C 1.582 176.168 174.700 -0.190 0.000 1.040 152 T CA 1.007 63.041 62.100 -0.111 0.000 1.141 152 T CB -0.478 68.302 68.868 -0.146 0.000 0.868 152 T HN 0.379 nan 8.240 nan 0.000 0.444 153 F N 0.985 120.882 119.950 -0.087 0.000 2.146 153 F HA 0.054 4.580 4.527 -0.001 0.000 0.298 153 F C 2.753 178.410 175.800 -0.239 0.000 1.096 153 F CA 0.807 58.713 58.000 -0.157 0.000 1.275 153 F CB -0.152 38.871 39.000 0.039 0.000 1.008 153 F HN -0.061 nan 8.300 nan 0.000 0.480 154 R N 0.261 120.856 120.500 0.157 0.000 2.083 154 R HA -0.171 4.168 4.340 -0.001 0.000 0.237 154 R C 2.226 178.466 176.300 -0.099 0.000 1.137 154 R CA 2.180 58.335 56.100 0.091 0.000 0.951 154 R CB -0.479 29.904 30.300 0.138 0.000 0.851 154 R HN 0.384 nan 8.270 nan 0.000 0.434 155 T N -4.282 110.194 114.554 -0.131 0.000 3.031 155 T HA 0.164 4.513 4.350 -0.001 0.000 0.254 155 T C 1.392 175.912 174.700 -0.300 0.000 1.060 155 T CA 0.603 62.602 62.100 -0.169 0.000 1.135 155 T CB 0.359 69.170 68.868 -0.095 0.000 0.896 155 T HN 0.417 nan 8.240 nan 0.000 0.472 156 G N 1.801 110.363 108.800 -0.397 0.000 2.153 156 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.252 156 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.252 156 G C 0.248 174.913 174.900 -0.390 0.000 0.994 156 G CA 0.814 45.640 45.100 -0.457 0.000 0.698 156 G HN 1.237 nan 8.290 nan 0.000 0.521 157 T N -4.483 109.878 114.554 -0.322 0.000 2.910 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.287 157 T C 0.468 175.015 174.700 -0.254 0.000 1.050 157 T CA -0.471 61.473 62.100 -0.260 0.000 1.011 157 T CB 1.352 70.169 68.868 -0.084 0.000 1.195 157 T HN 0.297 nan 8.240 nan 0.000 0.540 158 W N 0.259 121.559 121.300 0.001 0.000 3.388 158 W HA 0.240 4.899 4.660 -0.001 0.000 0.324 158 W C 0.963 177.549 176.519 0.110 0.000 1.250 158 W CA -0.585 56.798 57.345 0.062 0.000 1.809 158 W CB -0.003 29.471 29.460 0.025 0.000 1.083 158 W HN 0.724 nan 8.180 nan 0.000 0.685 159 D N 0.926 121.461 120.400 0.226 0.000 2.158 159 D HA -0.220 4.419 4.640 -0.001 0.000 0.197 159 D C 2.192 178.566 176.300 0.123 0.000 0.995 159 D CA 1.754 55.842 54.000 0.148 0.000 0.846 159 D CB -0.522 40.322 40.800 0.074 0.000 0.941 159 D HN 0.210 nan 8.370 nan 0.000 0.456 160 A N -0.730 122.160 122.820 0.116 0.000 2.168 160 A HA -0.101 4.219 4.320 -0.001 0.000 0.215 160 A C 1.296 178.768 177.584 -0.187 0.000 1.152 160 A CA 0.635 52.640 52.037 -0.053 0.000 0.716 160 A CB -0.451 18.478 19.000 -0.118 0.000 0.794 160 A HN 0.256 nan 8.150 nan 0.000 0.465 161 Y N -0.293 120.072 120.300 0.108 0.000 2.458 161 Y HA 0.234 4.783 4.550 -0.001 0.000 0.254 161 Y C 1.100 177.022 175.900 0.038 0.000 1.120 161 Y CA 0.072 58.219 58.100 0.079 0.000 1.282 161 Y CB 0.339 38.865 38.460 0.109 0.000 1.109 161 Y HN 0.111 nan 8.280 nan 0.000 0.526 162 K N 0.000 120.496 120.400 0.159 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543