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 163l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQAKRWDEAA 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 0.000 175.764 176.300 -0.893 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.876 0.000 0.988 1 M CB 0.000 31.657 32.600 -1.572 0.000 1.302 2 N N 2.234 120.500 118.700 -0.724 0.000 3.039 2 N HA 0.482 5.221 4.740 -0.001 0.000 0.257 2 N C -0.083 175.265 175.510 -0.270 0.000 1.497 2 N CA -0.706 52.135 53.050 -0.347 0.000 0.861 2 N CB 0.271 38.720 38.487 -0.063 0.000 1.479 2 N HN 0.605 nan 8.380 nan 0.000 0.547 3 I N -0.251 120.280 120.570 -0.064 0.000 2.194 3 I HA -0.072 4.097 4.170 -0.001 0.000 0.246 3 I C 1.179 177.141 176.117 -0.258 0.000 1.093 3 I CA 1.486 62.689 61.300 -0.162 0.000 1.355 3 I CB -0.598 37.264 38.000 -0.231 0.000 1.046 3 I HN 0.605 nan 8.210 nan 0.000 0.413 4 F N 0.832 120.710 119.950 -0.120 0.000 2.113 4 F HA -0.151 4.376 4.527 -0.001 0.000 0.297 4 F C 2.536 178.381 175.800 0.076 0.000 1.103 4 F CA 1.803 59.784 58.000 -0.032 0.000 1.248 4 F CB -0.728 38.222 39.000 -0.083 0.000 0.999 4 F HN 0.100 nan 8.300 nan 0.000 0.475 5 E N -0.152 120.113 120.200 0.108 0.000 2.110 5 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 5 E C 2.217 178.753 176.600 -0.108 0.000 0.988 5 E CA 1.238 57.627 56.400 -0.018 0.000 0.804 5 E CB -0.253 29.354 29.700 -0.155 0.000 0.745 5 E HN 0.404 nan 8.360 nan 0.000 0.458 6 M N 0.651 120.103 119.600 -0.247 0.000 2.067 6 M HA -0.194 4.286 4.480 -0.001 0.000 0.260 6 M C 2.143 178.350 176.300 -0.155 0.000 1.069 6 M CA 1.540 56.618 55.300 -0.370 0.000 1.117 6 M CB -0.037 32.306 32.600 -0.428 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.226 120.934 121.223 -0.105 0.000 2.131 7 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 7 L C 2.602 179.417 176.870 -0.091 0.000 1.092 7 L CA 1.125 55.901 54.840 -0.107 0.000 0.759 7 L CB -0.601 41.317 42.059 -0.235 0.000 0.903 7 L HN 0.349 nan 8.230 nan 0.000 0.435 8 R N 0.796 121.275 120.500 -0.036 0.000 2.096 8 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 8 R C 2.003 178.271 176.300 -0.053 0.000 1.127 8 R CA 1.588 57.614 56.100 -0.124 0.000 0.968 8 R CB -0.452 29.829 30.300 -0.031 0.000 0.861 8 R HN 0.278 nan 8.270 nan 0.000 0.440 9 I N 0.386 120.964 120.570 0.014 0.000 2.286 9 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 9 I C 1.418 177.586 176.117 0.085 0.000 1.104 9 I CA 1.436 62.777 61.300 0.069 0.000 1.397 9 I CB -0.242 37.860 38.000 0.170 0.000 1.072 9 I HN 0.187 nan 8.210 nan 0.000 0.417 10 D N 0.350 120.821 120.400 0.118 0.000 2.183 10 D HA -0.124 4.515 4.640 -0.001 0.000 0.203 10 D C 2.057 178.405 176.300 0.081 0.000 0.969 10 D CA 1.041 55.117 54.000 0.126 0.000 0.842 10 D CB 0.006 40.913 40.800 0.179 0.000 0.957 10 D HN 0.325 nan 8.370 nan 0.000 0.484 11 E N -0.122 120.100 120.200 0.038 0.000 2.340 11 E HA 0.220 4.569 4.350 -0.001 0.000 0.198 11 E C 1.373 177.979 176.600 0.010 0.000 0.961 11 E CA 0.501 56.938 56.400 0.061 0.000 0.905 11 E CB 0.758 30.494 29.700 0.060 0.000 0.884 11 E HN 0.185 nan 8.360 nan 0.000 0.491 12 G N 1.570 110.342 108.800 -0.047 0.000 2.693 12 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.226 12 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.226 12 G C -0.910 173.927 174.900 -0.104 0.000 1.354 12 G CA -0.112 44.941 45.100 -0.079 0.000 0.873 12 G HN 0.204 nan 8.290 nan 0.000 0.562 13 L N -0.364 120.794 121.223 -0.107 0.000 2.470 13 L HA 0.893 5.232 4.340 -0.001 0.000 0.268 13 L C -0.238 176.577 176.870 -0.092 0.000 0.964 13 L CA -0.638 54.151 54.840 -0.084 0.000 0.839 13 L CB 1.828 43.843 42.059 -0.073 0.000 1.276 13 L HN 0.830 nan 8.230 nan 0.000 0.403 14 R N 5.384 125.852 120.500 -0.052 0.000 2.538 14 R HA 0.482 4.822 4.340 -0.001 0.000 0.292 14 R C -0.071 176.280 176.300 0.086 0.000 1.008 14 R CA -0.694 55.379 56.100 -0.044 0.000 0.896 14 R CB 1.909 32.057 30.300 -0.253 0.000 1.187 14 R HN 0.728 nan 8.270 nan 0.000 0.440 15 L N 1.506 122.765 121.223 0.060 0.000 2.592 15 L HA 0.195 4.534 4.340 -0.001 0.000 0.227 15 L C 0.027 176.950 176.870 0.088 0.000 1.127 15 L CA 0.737 55.619 54.840 0.070 0.000 0.884 15 L CB -0.025 42.057 42.059 0.038 0.000 1.065 15 L HN 0.348 nan 8.230 nan 0.000 0.457 16 K N 0.049 120.522 120.400 0.121 0.000 2.328 16 K HA 0.491 4.811 4.320 -0.001 0.000 0.246 16 K C -0.337 176.388 176.600 0.208 0.000 0.955 16 K CA -0.671 55.692 56.287 0.126 0.000 0.817 16 K CB 2.570 35.132 32.500 0.103 0.000 1.208 16 K HN -0.128 nan 8.250 nan 0.000 0.432 17 I N 3.558 124.216 120.570 0.146 0.000 2.845 17 I HA -0.091 4.078 4.170 -0.001 0.000 0.296 17 I C -0.215 176.060 176.117 0.262 0.000 1.216 17 I CA 0.555 61.941 61.300 0.145 0.000 1.438 17 I CB -0.195 37.823 38.000 0.031 0.000 1.342 17 I HN 0.580 nan 8.210 nan 0.000 0.577 18 Y N 4.082 124.491 120.300 0.182 0.000 2.677 18 Y HA 0.629 5.178 4.550 -0.001 0.000 0.334 18 Y C -1.162 174.846 175.900 0.179 0.000 1.154 18 Y CA -1.597 56.601 58.100 0.163 0.000 1.070 18 Y CB 0.890 39.406 38.460 0.093 0.000 1.294 18 Y HN 0.248 nan 8.280 nan 0.000 0.475 19 K N 2.127 122.635 120.400 0.180 0.000 2.159 19 K HA 0.214 4.533 4.320 -0.001 0.000 0.266 19 K C -0.863 175.780 176.600 0.072 0.000 0.975 19 K CA -0.783 55.483 56.287 -0.036 0.000 0.865 19 K CB 1.274 33.710 32.500 -0.108 0.000 1.087 19 K HN 0.871 nan 8.250 nan 0.000 0.446 20 D N 0.543 120.916 120.400 -0.045 0.000 2.398 20 D HA -0.076 4.563 4.640 -0.001 0.000 0.264 20 D C 1.159 177.468 176.300 0.016 0.000 1.263 20 D CA -0.133 53.911 54.000 0.074 0.000 1.037 20 D CB 0.001 40.840 40.800 0.064 0.000 1.101 20 D HN 0.563 nan 8.370 nan 0.000 0.551 21 T N -3.019 111.557 114.554 0.037 0.000 2.929 21 T HA -0.125 4.225 4.350 -0.001 0.000 0.271 21 T C 1.021 175.666 174.700 -0.092 0.000 1.085 21 T CA 0.893 62.988 62.100 -0.008 0.000 1.125 21 T CB -0.236 68.646 68.868 0.023 0.000 0.874 21 T HN 0.407 nan 8.240 nan 0.000 0.494 22 E N 0.854 120.942 120.200 -0.187 0.000 2.479 22 E HA 0.252 4.602 4.350 -0.001 0.000 0.193 22 E C 1.576 177.788 176.600 -0.647 0.000 1.049 22 E CA 0.539 56.704 56.400 -0.392 0.000 0.870 22 E CB 0.177 29.579 29.700 -0.497 0.000 0.944 22 E HN 0.737 nan 8.360 nan 0.000 0.492 23 G N 1.235 109.752 108.800 -0.471 0.000 2.131 23 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.223 23 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.223 23 G C -0.353 174.261 174.900 -0.477 0.000 0.990 23 G CA -0.163 44.683 45.100 -0.423 0.000 0.671 23 G HN 0.120 nan 8.290 nan 0.000 0.521 24 Y N -0.318 119.864 120.300 -0.197 0.000 2.334 24 Y HA 0.639 5.188 4.550 -0.001 0.000 0.328 24 Y C 0.738 176.476 175.900 -0.270 0.000 1.130 24 Y CA -2.087 55.872 58.100 -0.236 0.000 1.163 24 Y CB 0.496 38.882 38.460 -0.124 0.000 1.207 24 Y HN 0.159 nan 8.280 nan 0.000 0.471 25 Y N 1.424 121.782 120.300 0.098 0.000 2.632 25 Y HA 0.251 4.801 4.550 -0.001 0.000 0.329 25 Y C 0.678 176.492 175.900 -0.143 0.000 1.174 25 Y CA 0.252 58.322 58.100 -0.050 0.000 1.469 25 Y CB 0.166 38.615 38.460 -0.020 0.000 1.242 25 Y HN 0.510 nan 8.280 nan 0.000 0.540 26 T N 4.402 118.851 114.554 -0.176 0.000 2.864 26 T HA 0.705 5.054 4.350 -0.001 0.000 0.299 26 T C -1.286 173.182 174.700 -0.387 0.000 1.166 26 T CA -0.703 61.184 62.100 -0.355 0.000 1.007 26 T CB 2.102 70.576 68.868 -0.657 0.000 1.219 26 T HN 0.491 nan 8.240 nan 0.000 0.506 27 I N -0.399 120.134 120.570 -0.061 0.000 3.102 27 I HA 0.607 4.776 4.170 -0.001 0.000 0.310 27 I C 0.585 176.892 176.117 0.316 0.000 1.246 27 I CA 0.398 61.807 61.300 0.182 0.000 0.979 27 I CB 1.659 39.748 38.000 0.150 0.000 1.267 27 I HN 0.924 nan 8.210 nan 0.000 0.451 28 G N 4.422 113.406 108.800 0.306 0.000 2.556 28 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.283 28 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.283 28 G C -0.093 174.916 174.900 0.181 0.000 1.177 28 G CA 0.322 45.541 45.100 0.199 0.000 0.978 28 G HN 0.742 nan 8.290 nan 0.000 0.554 29 I N 2.735 123.368 120.570 0.105 0.000 2.325 29 I HA 0.474 4.643 4.170 -0.001 0.000 0.285 29 I C 1.403 177.644 176.117 0.207 0.000 1.128 29 I CA 0.841 62.116 61.300 -0.041 0.000 1.261 29 I CB 0.210 37.853 38.000 -0.594 0.000 1.529 29 I HN 1.801 nan 8.210 nan 0.000 0.557 30 G N 2.713 111.707 108.800 0.323 0.000 2.198 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G C 0.159 175.217 174.900 0.264 0.000 1.025 30 G CA 0.013 45.340 45.100 0.378 0.000 0.769 30 G HN 0.734 nan 8.290 nan 0.000 0.507 31 H N -0.285 118.878 119.070 0.156 0.000 2.911 31 H HA 0.526 5.081 4.556 -0.001 0.000 0.273 31 H C 0.690 176.017 175.328 -0.002 0.000 1.157 31 H CA -0.801 55.283 56.048 0.061 0.000 1.402 31 H CB 0.370 30.189 29.762 0.096 0.000 1.463 31 H HN 0.397 nan 8.280 nan 0.000 0.475 32 L N 5.520 126.494 121.223 -0.415 0.000 2.455 32 L HA 0.068 4.407 4.340 -0.001 0.000 0.272 32 L C -0.189 176.490 176.870 -0.318 0.000 1.174 32 L CA 0.485 55.155 54.840 -0.284 0.000 0.869 32 L CB 0.285 42.200 42.059 -0.240 0.000 1.130 32 L HN 0.862 nan 8.230 nan 0.000 0.474 33 L N 3.037 124.197 121.223 -0.105 0.000 2.200 33 L HA 0.260 4.599 4.340 -0.001 0.000 0.200 33 L C 0.874 177.722 176.870 -0.036 0.000 1.072 33 L CA 0.791 55.621 54.840 -0.017 0.000 0.787 33 L CB -0.035 42.060 42.059 0.061 0.000 0.957 33 L HN 0.817 nan 8.230 nan 0.000 0.459 34 T N -2.005 112.533 114.554 -0.027 0.000 2.786 34 T HA 0.229 4.579 4.350 -0.001 0.000 0.316 34 T C -0.510 174.115 174.700 -0.125 0.000 1.503 34 T CA -0.618 61.448 62.100 -0.057 0.000 1.019 34 T CB 1.622 70.499 68.868 0.016 0.000 1.415 34 T HN -0.022 nan 8.240 nan 0.000 0.496 35 K N 0.827 121.080 120.400 -0.245 0.000 2.367 35 K HA 0.255 4.574 4.320 -0.001 0.000 0.194 35 K C 0.874 177.420 176.600 -0.089 0.000 1.027 35 K CA -0.078 55.933 56.287 -0.460 0.000 1.075 35 K CB 0.437 32.509 32.500 -0.713 0.000 0.845 35 K HN 0.449 nan 8.250 nan 0.000 0.529 36 S N 1.823 117.524 115.700 0.002 0.000 2.560 36 S HA 0.081 4.551 4.470 -0.001 0.000 0.284 36 S C -1.888 172.813 174.600 0.169 0.000 1.327 36 S CA -1.252 56.990 58.200 0.072 0.000 1.055 36 S CB 0.616 63.850 63.200 0.057 0.000 0.868 36 S HN -0.069 nan 8.310 nan 0.000 0.506 37 P HA 0.116 nan 4.420 nan 0.000 0.245 37 P C -0.199 177.270 177.300 0.282 0.000 1.212 37 P CA 0.237 63.441 63.100 0.173 0.000 0.774 37 P CB 0.065 31.826 31.700 0.103 0.000 0.999 38 S N 0.269 116.115 115.700 0.243 0.000 2.442 38 S HA 0.237 4.706 4.470 -0.001 0.000 0.297 38 S C 0.899 175.526 174.600 0.046 0.000 1.131 38 S CA -0.707 57.588 58.200 0.157 0.000 1.092 38 S CB 0.397 63.638 63.200 0.068 0.000 0.998 38 S HN -0.120 nan 8.310 nan 0.000 0.478 39 L N 5.714 126.882 121.223 -0.092 0.000 2.201 39 L HA 0.109 4.448 4.340 -0.001 0.000 0.212 39 L C 1.732 178.439 176.870 -0.271 0.000 1.105 39 L CA 1.763 56.327 54.840 -0.460 0.000 0.775 39 L CB -0.786 41.083 42.059 -0.316 0.000 0.913 39 L HN 0.658 nan 8.230 nan 0.000 0.440 40 N N 0.136 118.760 118.700 -0.127 0.000 2.216 40 N HA -0.051 4.688 4.740 -0.001 0.000 0.183 40 N C 1.862 177.327 175.510 -0.075 0.000 1.017 40 N CA 1.371 54.370 53.050 -0.085 0.000 0.861 40 N CB -0.287 38.175 38.487 -0.042 0.000 0.986 40 N HN 0.496 nan 8.380 nan 0.000 0.428 41 A N 0.971 123.757 122.820 -0.057 0.000 1.908 41 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 41 A C 2.337 179.890 177.584 -0.051 0.000 1.181 41 A CA 1.998 54.016 52.037 -0.032 0.000 0.627 41 A CB -0.819 18.182 19.000 0.003 0.000 0.818 41 A HN 0.313 nan 8.150 nan 0.000 0.445 42 A N -0.422 122.331 122.820 -0.113 0.000 1.902 42 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 42 A C 2.097 179.619 177.584 -0.103 0.000 1.181 42 A CA 1.967 53.928 52.037 -0.127 0.000 0.623 42 A CB -0.391 18.394 19.000 -0.359 0.000 0.818 42 A HN 0.509 nan 8.150 nan 0.000 0.443 43 K N -0.357 119.967 120.400 -0.126 0.000 2.097 43 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 43 K C 2.435 179.010 176.600 -0.043 0.000 1.050 43 K CA 1.356 57.595 56.287 -0.079 0.000 0.938 43 K CB -0.171 32.282 32.500 -0.078 0.000 0.718 43 K HN 0.476 nan 8.250 nan 0.000 0.442 44 S N 0.593 116.270 115.700 -0.039 0.000 2.387 44 S HA -0.118 4.352 4.470 -0.001 0.000 0.226 44 S C 1.758 176.352 174.600 -0.010 0.000 1.026 44 S CA 0.986 59.173 58.200 -0.022 0.000 0.972 44 S CB -0.093 63.095 63.200 -0.019 0.000 0.814 44 S HN 0.174 nan 8.310 nan 0.000 0.477 45 E N 0.984 121.180 120.200 -0.007 0.000 2.106 45 E HA -0.083 4.266 4.350 -0.001 0.000 0.192 45 E C 2.063 178.678 176.600 0.025 0.000 0.984 45 E CA 0.822 57.230 56.400 0.013 0.000 0.806 45 E CB -0.615 29.097 29.700 0.019 0.000 0.750 45 E HN 0.498 nan 8.360 nan 0.000 0.458 46 L N 1.843 123.075 121.223 0.015 0.000 2.046 46 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 46 L C 1.490 178.363 176.870 0.004 0.000 1.077 46 L CA 1.887 56.738 54.840 0.018 0.000 0.747 46 L CB -0.419 41.646 42.059 0.009 0.000 0.896 46 L HN -0.089 nan 8.230 nan 0.000 0.432 47 D N -0.424 119.975 120.400 -0.002 0.000 2.144 47 D HA -0.212 4.428 4.640 -0.001 0.000 0.200 47 D C 2.113 178.412 176.300 -0.002 0.000 0.978 47 D CA 1.341 55.339 54.000 -0.004 0.000 0.833 47 D CB -0.048 40.748 40.800 -0.007 0.000 0.961 47 D HN 0.417 nan 8.370 nan 0.000 0.470 48 K N 0.794 121.195 120.400 0.001 0.000 2.057 48 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 48 K C 1.962 178.564 176.600 0.004 0.000 1.049 48 K CA 1.339 57.628 56.287 0.004 0.000 0.931 48 K CB -0.023 32.481 32.500 0.008 0.000 0.714 48 K HN 0.016 nan 8.250 nan 0.000 0.440 49 A N 0.936 123.760 122.820 0.006 0.000 1.930 49 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 49 A C 1.966 179.533 177.584 -0.029 0.000 1.175 49 A CA 1.176 53.208 52.037 -0.009 0.000 0.627 49 A CB -0.306 18.683 19.000 -0.020 0.000 0.815 49 A HN 0.312 nan 8.150 nan 0.000 0.443 50 I N -1.605 118.951 120.570 -0.023 0.000 2.703 50 I HA 0.116 4.285 4.170 -0.001 0.000 0.259 50 I C 1.777 177.887 176.117 -0.011 0.000 1.151 50 I CA 1.413 62.701 61.300 -0.020 0.000 1.470 50 I CB -1.424 36.566 38.000 -0.016 0.000 1.112 50 I HN 0.526 nan 8.210 nan 0.000 0.437 51 G N 2.809 111.605 108.800 -0.007 0.000 2.142 51 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.225 51 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.225 51 G C 0.316 175.214 174.900 -0.004 0.000 1.015 51 G CA 0.385 45.482 45.100 -0.004 0.000 0.716 51 G HN 0.611 nan 8.290 nan 0.000 0.508 52 R N -2.219 118.279 120.500 -0.004 0.000 2.728 52 R HA 0.490 4.829 4.340 -0.001 0.000 0.274 52 R C -1.163 175.135 176.300 -0.004 0.000 1.030 52 R CA -1.011 55.087 56.100 -0.003 0.000 0.876 52 R CB 0.148 30.447 30.300 -0.002 0.000 1.259 52 R HN 0.004 nan 8.270 nan 0.000 0.468 53 N N 0.685 119.383 118.700 -0.004 0.000 2.448 53 N HA 0.054 4.793 4.740 -0.001 0.000 0.250 53 N C 0.538 176.046 175.510 -0.004 0.000 1.136 53 N CA 0.308 53.355 53.050 -0.004 0.000 0.953 53 N CB 1.280 39.765 38.487 -0.004 0.000 1.251 53 N HN 0.672 nan 8.380 nan 0.000 0.502 54 T N -0.178 114.373 114.554 -0.004 0.000 3.051 54 T HA 0.045 4.394 4.350 -0.001 0.000 0.255 54 T C 0.906 175.604 174.700 -0.002 0.000 1.085 54 T CA 0.005 62.104 62.100 -0.002 0.000 1.109 54 T CB -0.093 68.775 68.868 0.001 0.000 0.921 54 T HN 0.482 nan 8.240 nan 0.000 0.488 55 N N 0.873 119.568 118.700 -0.007 0.000 2.741 55 N HA -0.161 4.578 4.740 -0.001 0.000 0.250 55 N C 0.934 176.440 175.510 -0.007 0.000 1.115 55 N CA 1.474 54.519 53.050 -0.008 0.000 0.724 55 N CB -1.600 36.885 38.487 -0.004 0.000 1.090 55 N HN 1.175 nan 8.380 nan 0.000 0.558 56 G N -2.903 105.892 108.800 -0.009 0.000 2.148 56 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.254 56 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.254 56 G C -0.090 174.822 174.900 0.020 0.000 0.981 56 G CA 0.451 45.549 45.100 -0.004 0.000 0.670 56 G HN 0.925 nan 8.290 nan 0.000 0.528 57 V N 1.310 121.235 119.914 0.019 0.000 2.789 57 V HA 0.824 4.944 4.120 -0.001 0.000 0.311 57 V C 0.365 176.473 176.094 0.025 0.000 1.073 57 V CA -0.397 61.920 62.300 0.028 0.000 0.921 57 V CB 2.040 33.876 31.823 0.022 0.000 1.009 57 V HN 0.803 nan 8.190 nan 0.000 0.426 58 I N 0.357 120.946 120.570 0.032 0.000 3.174 58 I HA 0.889 5.059 4.170 -0.001 0.000 0.313 58 I C 0.153 176.285 176.117 0.025 0.000 1.155 58 I CA -0.639 60.676 61.300 0.025 0.000 0.977 58 I CB 2.513 40.529 38.000 0.027 0.000 1.248 58 I HN 0.671 nan 8.210 nan 0.000 0.453 59 T N -0.878 113.688 114.554 0.020 0.000 2.862 59 T HA 0.334 4.683 4.350 -0.001 0.000 0.276 59 T C 0.760 175.474 174.700 0.023 0.000 0.974 59 T CA -0.334 61.777 62.100 0.018 0.000 0.966 59 T CB 1.679 70.554 68.868 0.013 0.000 1.072 59 T HN 0.896 nan 8.240 nan 0.000 0.538 60 K N 0.065 120.477 120.400 0.019 0.000 2.057 60 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 60 K C 1.613 178.231 176.600 0.030 0.000 1.049 60 K CA 1.776 58.076 56.287 0.022 0.000 0.931 60 K CB -0.412 32.097 32.500 0.014 0.000 0.714 60 K HN 0.610 nan 8.250 nan 0.000 0.440 61 D N 0.577 120.991 120.400 0.023 0.000 2.117 61 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 61 D C 1.631 177.950 176.300 0.032 0.000 0.987 61 D CA 1.232 55.246 54.000 0.024 0.000 0.829 61 D CB -0.003 40.805 40.800 0.014 0.000 0.961 61 D HN 0.351 nan 8.370 nan 0.000 0.460 62 E N 0.184 120.400 120.200 0.026 0.000 2.077 62 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 62 E C 2.071 178.692 176.600 0.035 0.000 0.989 62 E CA 0.931 57.344 56.400 0.022 0.000 0.800 62 E CB -0.045 29.663 29.700 0.012 0.000 0.746 62 E HN 0.209 nan 8.360 nan 0.000 0.452 63 A N 1.327 124.177 122.820 0.050 0.000 1.902 63 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 63 A C 1.914 179.581 177.584 0.138 0.000 1.181 63 A CA 1.529 53.612 52.037 0.077 0.000 0.623 63 A CB -0.397 18.642 19.000 0.064 0.000 0.818 63 A HN 0.152 nan 8.150 nan 0.000 0.443 64 E N -0.686 119.595 120.200 0.134 0.000 2.150 64 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 64 E C 2.054 178.773 176.600 0.198 0.000 0.985 64 E CA 1.309 57.835 56.400 0.209 0.000 0.814 64 E CB -0.066 29.718 29.700 0.140 0.000 0.752 64 E HN 0.659 nan 8.360 nan 0.000 0.466 65 K N 0.784 121.252 120.400 0.114 0.000 2.057 65 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 65 K C 2.014 178.676 176.600 0.102 0.000 1.050 65 K CA 0.796 57.133 56.287 0.083 0.000 0.935 65 K CB 0.024 32.546 32.500 0.037 0.000 0.715 65 K HN 0.063 nan 8.250 nan 0.000 0.439 66 L N 0.181 121.454 121.223 0.084 0.000 2.083 66 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 66 L C 2.392 179.418 176.870 0.261 0.000 1.083 66 L CA 0.947 55.813 54.840 0.043 0.000 0.752 66 L CB -0.508 41.472 42.059 -0.132 0.000 0.899 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 F N 1.506 121.553 119.950 0.162 0.000 2.102 67 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 67 F C 2.446 178.438 175.800 0.320 0.000 1.105 67 F CA 1.423 59.590 58.000 0.279 0.000 1.239 67 F CB -0.537 38.617 39.000 0.256 0.000 0.991 67 F HN 0.114 nan 8.300 nan 0.000 0.474 68 N N 0.512 119.353 118.700 0.234 0.000 2.104 68 N HA -0.201 4.538 4.740 -0.001 0.000 0.190 68 N C 1.858 177.448 175.510 0.134 0.000 1.024 68 N CA 1.614 54.759 53.050 0.159 0.000 0.853 68 N CB -0.552 37.981 38.487 0.077 0.000 1.008 68 N HN 0.528 nan 8.380 nan 0.000 0.424 69 Q N 0.310 120.189 119.800 0.131 0.000 2.084 69 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 69 Q C 1.070 177.143 176.000 0.122 0.000 0.978 69 Q CA 1.052 56.917 55.803 0.104 0.000 0.844 69 Q CB 0.007 28.797 28.738 0.087 0.000 0.898 69 Q HN 0.328 nan 8.270 nan 0.000 0.426 70 D N -0.133 120.386 120.400 0.199 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 70 D C 1.972 178.400 176.300 0.213 0.000 0.978 70 D CA 0.790 54.919 54.000 0.215 0.000 0.833 70 D CB -0.059 40.945 40.800 0.340 0.000 0.961 70 D HN 0.034 nan 8.370 nan 0.000 0.470 71 V N 1.012 121.018 119.914 0.153 0.000 2.307 71 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 71 V C 2.129 178.210 176.094 -0.021 0.000 1.045 71 V CA 1.796 64.073 62.300 -0.039 0.000 1.024 71 V CB -0.456 31.039 31.823 -0.547 0.000 0.651 71 V HN 0.084 nan 8.190 nan 0.000 0.449 72 D N 0.315 120.727 120.400 0.019 0.000 2.123 72 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 72 D C 2.104 178.409 176.300 0.008 0.000 0.992 72 D CA 1.641 55.654 54.000 0.022 0.000 0.833 72 D CB -0.156 40.672 40.800 0.046 0.000 0.954 72 D HN 0.374 nan 8.370 nan 0.000 0.455 73 A N 0.281 123.114 122.820 0.022 0.000 1.930 73 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 73 A C 2.343 179.919 177.584 -0.014 0.000 1.175 73 A CA 2.083 54.123 52.037 0.004 0.000 0.627 73 A CB -0.932 18.074 19.000 0.011 0.000 0.815 73 A HN 0.309 nan 8.150 nan 0.000 0.443 74 A N -0.495 122.329 122.820 0.006 0.000 1.902 74 A HA 0.012 4.332 4.320 -0.001 0.000 0.217 74 A C 2.230 179.782 177.584 -0.053 0.000 1.181 74 A CA 1.738 53.775 52.037 -0.000 0.000 0.623 74 A CB -0.959 18.092 19.000 0.085 0.000 0.818 74 A HN 0.365 nan 8.150 nan 0.000 0.443 75 V N 0.232 120.106 119.914 -0.067 0.000 2.255 75 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 75 V C 2.737 178.730 176.094 -0.168 0.000 1.051 75 V CA 2.160 64.374 62.300 -0.145 0.000 1.018 75 V CB -0.790 30.972 31.823 -0.102 0.000 0.641 75 V HN 0.468 nan 8.190 nan 0.000 0.445 76 R N 0.183 120.624 120.500 -0.097 0.000 2.096 76 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 76 R C 2.410 178.659 176.300 -0.086 0.000 1.127 76 R CA 1.471 57.520 56.100 -0.084 0.000 0.968 76 R CB -1.089 29.184 30.300 -0.045 0.000 0.861 76 R HN 0.607 nan 8.270 nan 0.000 0.440 77 G N 0.911 109.665 108.800 -0.076 0.000 2.408 77 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 77 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 77 G C 1.597 176.446 174.900 -0.086 0.000 1.150 77 G CA 0.302 45.362 45.100 -0.067 0.000 0.776 77 G HN 0.202 nan 8.290 nan 0.000 0.542 78 I N 0.456 120.948 120.570 -0.130 0.000 2.179 78 I HA -0.157 4.012 4.170 -0.001 0.000 0.242 78 I C 2.639 178.657 176.117 -0.164 0.000 1.088 78 I CA 0.855 62.058 61.300 -0.162 0.000 1.357 78 I CB -0.160 37.658 38.000 -0.304 0.000 1.051 78 I HN 0.126 nan 8.210 nan 0.000 0.409 79 L N -0.043 121.055 121.223 -0.208 0.000 2.191 79 L HA -0.162 4.178 4.340 -0.001 0.000 0.212 79 L C 2.439 179.265 176.870 -0.073 0.000 1.103 79 L CA 1.160 55.912 54.840 -0.147 0.000 0.769 79 L CB -0.548 41.425 42.059 -0.143 0.000 0.908 79 L HN 0.201 nan 8.230 nan 0.000 0.438 80 R N -0.601 119.860 120.500 -0.066 0.000 2.276 80 R HA 0.048 4.387 4.340 -0.001 0.000 0.196 80 R C 0.731 177.014 176.300 -0.030 0.000 0.961 80 R CA -0.108 55.968 56.100 -0.039 0.000 1.024 80 R CB -0.107 30.172 30.300 -0.035 0.000 0.940 80 R HN 0.246 nan 8.270 nan 0.000 0.480 81 N N 1.071 119.751 118.700 -0.034 0.000 2.422 81 N HA 0.063 4.802 4.740 -0.001 0.000 0.264 81 N C 0.526 176.032 175.510 -0.007 0.000 1.063 81 N CA 0.096 53.135 53.050 -0.020 0.000 0.959 81 N CB 1.644 40.118 38.487 -0.022 0.000 1.087 81 N HN 0.040 nan 8.380 nan 0.000 0.483 82 A N 4.373 127.192 122.820 -0.002 0.000 2.024 82 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 82 A C 1.775 179.366 177.584 0.012 0.000 1.164 82 A CA 1.464 53.504 52.037 0.005 0.000 0.643 82 A CB 0.015 19.017 19.000 0.004 0.000 0.806 82 A HN 0.692 nan 8.150 nan 0.000 0.451 83 K N -0.718 119.690 120.400 0.012 0.000 2.284 83 K HA 0.312 4.631 4.320 -0.001 0.000 0.198 83 K C 1.560 178.176 176.600 0.027 0.000 1.048 83 K CA 0.466 56.764 56.287 0.018 0.000 0.987 83 K CB -0.083 32.428 32.500 0.018 0.000 0.800 83 K HN 0.459 nan 8.250 nan 0.000 0.486 84 L N 0.263 121.500 121.223 0.024 0.000 2.168 84 L HA 0.080 4.419 4.340 -0.001 0.000 0.203 84 L C 2.317 179.230 176.870 0.071 0.000 1.078 84 L CA 0.632 55.496 54.840 0.040 0.000 0.780 84 L CB -0.271 41.796 42.059 0.014 0.000 0.939 84 L HN 0.078 nan 8.230 nan 0.000 0.451 85 K N 0.832 121.259 120.400 0.044 0.000 2.059 85 K HA -0.197 4.123 4.320 -0.001 0.000 0.212 85 K C -0.607 176.065 176.600 0.120 0.000 1.050 85 K CA 1.934 58.262 56.287 0.068 0.000 0.927 85 K CB -0.790 31.727 32.500 0.029 0.000 0.714 85 K HN 0.166 nan 8.250 nan 0.000 0.447 86 P HA -0.101 nan 4.420 nan 0.000 0.218 86 P C 1.417 178.771 177.300 0.089 0.000 1.149 86 P CA 0.902 64.047 63.100 0.075 0.000 0.817 86 P CB 0.027 31.753 31.700 0.045 0.000 0.785 87 V N -0.965 119.009 119.914 0.101 0.000 2.270 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 87 V C 2.455 178.635 176.094 0.145 0.000 1.043 87 V CA 1.691 64.054 62.300 0.106 0.000 1.014 87 V CB -1.566 30.312 31.823 0.091 0.000 0.645 87 V HN -0.014 nan 8.190 nan 0.000 0.447 88 Y N 1.504 121.836 120.300 0.053 0.000 2.114 88 Y HA -0.290 4.259 4.550 -0.003 0.000 0.282 88 Y C 2.387 178.317 175.900 0.051 0.000 1.165 88 Y CA 2.187 60.321 58.100 0.056 0.000 1.148 88 Y CB -0.336 38.146 38.460 0.037 0.000 0.972 88 Y HN 0.306 nan 8.280 nan 0.000 0.504 89 D N -0.871 119.642 120.400 0.188 0.000 2.178 89 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 89 D C 2.383 178.698 176.300 0.024 0.000 0.980 89 D CA 1.585 55.644 54.000 0.097 0.000 0.842 89 D CB -0.426 40.443 40.800 0.114 0.000 0.948 89 D HN 0.493 nan 8.370 nan 0.000 0.472 90 S N -0.635 115.088 115.700 0.039 0.000 2.489 90 S HA 0.009 4.479 4.470 -0.001 0.000 0.228 90 S C 1.010 175.641 174.600 0.051 0.000 0.995 90 S CA -0.046 58.179 58.200 0.041 0.000 0.934 90 S CB -0.127 63.103 63.200 0.051 0.000 0.771 90 S HN 0.084 nan 8.310 nan 0.000 0.522 91 L N 2.768 123.994 121.223 0.006 0.000 2.399 91 L HA 0.398 4.737 4.340 -0.001 0.000 0.265 91 L C 0.557 177.382 176.870 -0.075 0.000 1.089 91 L CA -1.011 53.838 54.840 0.014 0.000 0.802 91 L CB 0.576 42.621 42.059 -0.023 0.000 1.180 91 L HN 0.353 nan 8.230 nan 0.000 0.454 92 D N 0.930 121.289 120.400 -0.068 0.000 2.384 92 D HA 0.071 4.711 4.640 -0.001 0.000 0.244 92 D C 0.765 176.962 176.300 -0.171 0.000 1.251 92 D CA -0.104 53.831 54.000 -0.108 0.000 0.961 92 D CB 1.335 42.066 40.800 -0.114 0.000 1.116 92 D HN 0.570 nan 8.370 nan 0.000 0.484 93 A N 0.642 123.376 122.820 -0.143 0.000 1.902 93 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 93 A C 2.390 179.859 177.584 -0.192 0.000 1.181 93 A CA 1.582 53.539 52.037 -0.133 0.000 0.623 93 A CB -0.892 18.081 19.000 -0.046 0.000 0.818 93 A HN 0.441 nan 8.150 nan 0.000 0.443 94 V N 0.008 119.737 119.914 -0.309 0.000 2.307 94 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 94 V C 2.586 178.336 176.094 -0.573 0.000 1.045 94 V CA 2.190 64.123 62.300 -0.612 0.000 1.024 94 V CB -0.840 30.510 31.823 -0.788 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.238 120.000 120.500 -0.436 0.000 2.152 95 R HA -0.101 4.238 4.340 -0.001 0.000 0.232 95 R C 2.492 178.646 176.300 -0.244 0.000 1.117 95 R CA 1.124 57.011 56.100 -0.356 0.000 0.981 95 R CB -0.338 29.840 30.300 -0.204 0.000 0.870 95 R HN 0.491 nan 8.270 nan 0.000 0.451 96 R N 0.402 120.761 120.500 -0.235 0.000 2.096 96 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 96 R C 2.324 178.583 176.300 -0.069 0.000 1.127 96 R CA 1.364 57.335 56.100 -0.214 0.000 0.968 96 R CB -0.332 29.697 30.300 -0.451 0.000 0.861 96 R HN 0.199 nan 8.270 nan 0.000 0.440 97 A N 1.189 123.930 122.820 -0.132 0.000 1.933 97 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 97 A C 2.353 179.843 177.584 -0.157 0.000 1.175 97 A CA 1.659 53.653 52.037 -0.072 0.000 0.628 97 A CB -0.574 18.460 19.000 0.058 0.000 0.814 97 A HN 0.399 nan 8.150 nan 0.000 0.444 98 A N -0.688 121.910 122.820 -0.370 0.000 1.933 98 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 98 A C 2.111 179.506 177.584 -0.315 0.000 1.175 98 A CA 1.668 53.375 52.037 -0.551 0.000 0.628 98 A CB -0.520 17.642 19.000 -1.396 0.000 0.814 98 A HN 0.606 nan 8.150 nan 0.000 0.444 99 L N -0.094 121.081 121.223 -0.079 0.000 2.093 99 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 99 L C 2.185 179.117 176.870 0.104 0.000 1.085 99 L CA 1.504 56.464 54.840 0.199 0.000 0.755 99 L CB -0.345 41.906 42.059 0.319 0.000 0.904 99 L HN 0.434 nan 8.230 nan 0.000 0.435 100 I N -0.396 120.228 120.570 0.090 0.000 2.226 100 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 100 I C 2.353 178.506 176.117 0.061 0.000 1.100 100 I CA 1.288 62.630 61.300 0.068 0.000 1.374 100 I CB -0.650 37.378 38.000 0.047 0.000 1.057 100 I HN 0.427 nan 8.210 nan 0.000 0.413 101 N N 1.514 120.225 118.700 0.018 0.000 2.069 101 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 101 N C 1.957 177.534 175.510 0.112 0.000 1.031 101 N CA 1.825 54.903 53.050 0.047 0.000 0.852 101 N CB -0.107 38.395 38.487 0.026 0.000 1.018 101 N HN 0.289 nan 8.380 nan 0.000 0.423 102 M N -0.106 119.510 119.600 0.026 0.000 2.159 102 M HA -0.114 4.365 4.480 -0.001 0.000 0.263 102 M C 2.191 178.448 176.300 -0.072 0.000 1.063 102 M CA 0.976 56.210 55.300 -0.110 0.000 1.110 102 M CB -0.093 32.314 32.600 -0.322 0.000 1.374 102 M HN -0.052 nan 8.290 nan 0.000 0.411 103 V N -0.287 119.624 119.914 -0.004 0.000 2.427 103 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 103 V C 2.072 178.205 176.094 0.064 0.000 1.051 103 V CA 1.600 63.900 62.300 0.001 0.000 1.048 103 V CB -0.700 31.125 31.823 0.003 0.000 0.666 103 V HN 0.368 nan 8.190 nan 0.000 0.456 104 F N 0.705 120.643 119.950 -0.020 0.000 2.134 104 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 104 F C 2.546 178.367 175.800 0.035 0.000 1.097 104 F CA 2.351 60.361 58.000 0.018 0.000 1.264 104 F CB -0.123 38.904 39.000 0.046 0.000 1.001 104 F HN 0.129 nan 8.300 nan 0.000 0.479 105 Q N 0.103 120.088 119.800 0.308 0.000 2.049 105 Q HA -0.179 4.161 4.340 -0.001 0.000 0.198 105 Q C 2.037 178.087 176.000 0.084 0.000 0.971 105 Q CA 1.942 57.881 55.803 0.227 0.000 0.833 105 Q CB -0.111 28.791 28.738 0.273 0.000 0.896 105 Q HN 0.627 nan 8.270 nan 0.000 0.434 106 M N -2.239 117.371 119.600 0.016 0.000 2.313 106 M HA 0.377 4.857 4.480 -0.001 0.000 0.273 106 M C 0.375 176.657 176.300 -0.029 0.000 1.049 106 M CA 0.628 55.922 55.300 -0.010 0.000 1.004 106 M CB 1.257 33.829 32.600 -0.047 0.000 1.461 106 M HN 0.109 nan 8.290 nan 0.000 0.514 107 G N 2.229 110.999 108.800 -0.050 0.000 2.716 107 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.686 107 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.686 107 G C -0.061 174.812 174.900 -0.045 0.000 1.337 107 G CA 0.095 45.163 45.100 -0.054 0.000 0.829 107 G HN 0.625 nan 8.290 nan 0.000 0.599 108 E N -0.214 119.962 120.200 -0.041 0.000 2.118 108 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 108 E C 2.377 178.967 176.600 -0.017 0.000 0.992 108 E CA 2.054 58.434 56.400 -0.033 0.000 0.804 108 E CB -0.181 29.498 29.700 -0.034 0.000 0.741 108 E HN 0.626 nan 8.360 nan 0.000 0.458 109 T N -0.128 114.420 114.554 -0.009 0.000 2.821 109 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 109 T C 1.696 176.417 174.700 0.035 0.000 1.046 109 T CA 1.033 63.138 62.100 0.009 0.000 1.139 109 T CB -0.522 68.349 68.868 0.006 0.000 0.871 109 T HN 0.402 nan 8.240 nan 0.000 0.454 110 G N 1.439 110.259 108.800 0.033 0.000 2.459 110 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 110 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 110 G C 1.691 176.663 174.900 0.120 0.000 1.183 110 G CA 1.076 46.225 45.100 0.081 0.000 0.776 110 G HN 0.440 nan 8.290 nan 0.000 0.552 111 V N 1.710 121.612 119.914 -0.021 0.000 2.343 111 V HA -0.118 4.001 4.120 -0.001 0.000 0.247 111 V C 3.324 179.444 176.094 0.043 0.000 1.051 111 V CA 1.862 64.090 62.300 -0.121 0.000 1.036 111 V CB -0.987 30.712 31.823 -0.206 0.000 0.654 111 V HN 0.480 nan 8.190 nan 0.000 0.451 112 A N 0.763 123.612 122.820 0.048 0.000 2.024 112 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 112 A C 2.285 179.928 177.584 0.098 0.000 1.164 112 A CA 1.783 53.854 52.037 0.057 0.000 0.643 112 A CB -0.975 18.043 19.000 0.029 0.000 0.806 112 A HN 0.572 nan 8.150 nan 0.000 0.451 113 G N -2.054 106.838 108.800 0.153 0.000 2.650 113 G HA2 0.102 4.061 3.960 -0.001 0.000 0.214 113 G HA3 0.102 4.061 3.960 -0.001 0.000 0.214 113 G C 0.377 175.363 174.900 0.143 0.000 1.136 113 G CA 0.011 45.190 45.100 0.131 0.000 0.789 113 G HN 0.370 nan 8.290 nan 0.000 0.536 114 F N 2.202 122.134 119.950 -0.031 0.000 2.833 114 F HA 0.238 4.763 4.527 -0.003 0.000 0.327 114 F C 2.011 177.791 175.800 -0.033 0.000 1.184 114 F CA -0.580 57.402 58.000 -0.030 0.000 1.328 114 F CB -0.625 38.343 39.000 -0.054 0.000 1.440 114 F HN -0.077 nan 8.300 nan 0.000 0.569 115 T N -0.231 114.377 114.554 0.089 0.000 2.620 115 T HA -0.291 4.058 4.350 -0.001 0.000 0.267 115 T C 2.037 176.755 174.700 0.029 0.000 1.044 115 T CA 2.048 64.175 62.100 0.045 0.000 1.161 115 T CB -0.104 68.771 68.868 0.012 0.000 0.862 115 T HN 0.364 nan 8.240 nan 0.000 0.438 116 N N 0.946 119.654 118.700 0.014 0.000 2.120 116 N HA -0.037 4.702 4.740 -0.001 0.000 0.188 116 N C 2.200 177.715 175.510 0.010 0.000 1.024 116 N CA 1.154 54.205 53.050 0.001 0.000 0.852 116 N CB -0.578 37.900 38.487 -0.015 0.000 1.003 116 N HN 0.308 nan 8.380 nan 0.000 0.424 117 S N 1.400 117.129 115.700 0.049 0.000 2.368 117 S HA 0.049 4.518 4.470 -0.001 0.000 0.224 117 S C 2.187 176.774 174.600 -0.023 0.000 1.029 117 S CA 0.532 58.754 58.200 0.036 0.000 0.988 117 S CB -0.251 63.027 63.200 0.130 0.000 0.838 117 S HN 0.233 nan 8.310 nan 0.000 0.462 118 L N 1.342 122.568 121.223 0.005 0.000 2.042 118 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 118 L C 2.772 179.626 176.870 -0.026 0.000 1.076 118 L CA 1.427 56.256 54.840 -0.018 0.000 0.749 118 L CB -0.530 41.539 42.059 0.015 0.000 0.893 118 L HN 0.291 nan 8.230 nan 0.000 0.432 119 R N 0.478 120.965 120.500 -0.021 0.000 2.092 119 R HA -0.161 4.179 4.340 -0.001 0.000 0.231 119 R C 2.206 178.467 176.300 -0.065 0.000 1.119 119 R CA 1.504 57.583 56.100 -0.035 0.000 0.970 119 R CB -0.175 30.109 30.300 -0.027 0.000 0.864 119 R HN 0.298 nan 8.270 nan 0.000 0.440 120 M N 0.521 120.079 119.600 -0.071 0.000 2.200 120 M HA -0.093 4.386 4.480 -0.001 0.000 0.265 120 M C 2.211 178.417 176.300 -0.156 0.000 1.066 120 M CA 1.350 56.585 55.300 -0.108 0.000 1.127 120 M CB -0.048 32.504 32.600 -0.080 0.000 1.379 120 M HN 0.154 nan 8.290 nan 0.000 0.420 121 L N -0.417 120.743 121.223 -0.104 0.000 2.046 121 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 121 L C 2.620 179.438 176.870 -0.086 0.000 1.077 121 L CA 1.451 56.260 54.840 -0.051 0.000 0.747 121 L CB -0.636 41.392 42.059 -0.051 0.000 0.896 121 L HN 0.384 nan 8.230 nan 0.000 0.432 122 Q N 0.029 119.791 119.800 -0.063 0.000 2.135 122 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 122 Q C 2.016 177.942 176.000 -0.124 0.000 0.981 122 Q CA 1.710 57.483 55.803 -0.050 0.000 0.856 122 Q CB -0.061 28.662 28.738 -0.025 0.000 0.902 122 Q HN 0.520 nan 8.270 nan 0.000 0.425 123 A N 0.229 122.941 122.820 -0.181 0.000 2.235 123 A HA -0.002 4.318 4.320 -0.001 0.000 0.208 123 A C 0.248 177.601 177.584 -0.385 0.000 1.172 123 A CA 0.613 52.519 52.037 -0.218 0.000 0.786 123 A CB -0.074 18.823 19.000 -0.171 0.000 0.804 123 A HN 0.447 nan 8.150 nan 0.000 0.479 124 K N -1.149 118.845 120.400 -0.677 0.000 3.129 124 K HA -0.174 4.145 4.320 -0.001 0.000 0.273 124 K C -0.585 175.208 176.600 -1.345 0.000 1.123 124 K CA 0.879 56.304 56.287 -1.437 0.000 0.800 124 K CB -1.433 30.534 32.500 -0.889 0.000 1.238 124 K HN 0.593 nan 8.250 nan 0.000 0.492 125 R N 0.364 120.387 120.500 -0.795 0.000 2.825 125 R HA 0.115 4.455 4.340 -0.001 0.000 0.261 125 R C 0.710 176.853 176.300 -0.262 0.000 1.341 125 R CA -0.369 55.466 56.100 -0.441 0.000 1.353 125 R CB -0.149 30.006 30.300 -0.242 0.000 1.191 125 R HN 0.270 nan 8.270 nan 0.000 0.590 126 W N 0.851 122.149 121.300 -0.003 0.000 2.333 126 W HA -0.184 4.476 4.660 0.000 0.000 0.316 126 W C 1.182 177.710 176.519 0.015 0.000 1.215 126 W CA 0.574 57.925 57.345 0.011 0.000 1.278 126 W CB -0.073 29.404 29.460 0.029 0.000 1.154 126 W HN 0.385 nan 8.180 nan 0.000 0.486 127 D N 0.173 120.699 120.400 0.210 0.000 2.144 127 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 127 D C 1.752 178.098 176.300 0.077 0.000 0.978 127 D CA 1.489 55.566 54.000 0.128 0.000 0.833 127 D CB -0.492 40.362 40.800 0.091 0.000 0.961 127 D HN 0.281 nan 8.370 nan 0.000 0.470 128 E N 0.393 120.617 120.200 0.039 0.000 2.072 128 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 128 E C 2.091 178.704 176.600 0.023 0.000 0.985 128 E CA 1.015 57.422 56.400 0.012 0.000 0.801 128 E CB -0.070 29.616 29.700 -0.023 0.000 0.750 128 E HN 0.220 nan 8.360 nan 0.000 0.452 129 A N 1.281 124.123 122.820 0.037 0.000 1.933 129 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 129 A C 2.351 179.978 177.584 0.071 0.000 1.175 129 A CA 1.586 53.643 52.037 0.034 0.000 0.628 129 A CB -0.598 18.417 19.000 0.026 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.444 130 A N -0.642 122.243 122.820 0.110 0.000 1.930 130 A HA 0.032 4.352 4.320 -0.001 0.000 0.217 130 A C 2.224 179.847 177.584 0.065 0.000 1.175 130 A CA 1.683 53.796 52.037 0.127 0.000 0.627 130 A CB -0.809 18.276 19.000 0.143 0.000 0.815 130 A HN 0.344 nan 8.150 nan 0.000 0.443 131 V N 1.036 120.972 119.914 0.036 0.000 2.307 131 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 131 V C 2.515 178.600 176.094 -0.015 0.000 1.045 131 V CA 2.134 64.429 62.300 -0.009 0.000 1.024 131 V CB -0.862 30.957 31.823 -0.007 0.000 0.651 131 V HN 0.749 nan 8.190 nan 0.000 0.449 132 N N 0.143 118.853 118.700 0.016 0.000 2.166 132 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 132 N C 1.898 177.461 175.510 0.087 0.000 1.019 132 N CA 1.407 54.473 53.050 0.026 0.000 0.856 132 N CB -0.084 38.420 38.487 0.028 0.000 0.993 132 N HN 0.426 nan 8.380 nan 0.000 0.426 133 L N 0.796 122.115 121.223 0.160 0.000 2.131 133 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 133 L C 2.513 179.573 176.870 0.317 0.000 1.092 133 L CA 1.158 56.216 54.840 0.362 0.000 0.759 133 L CB -0.364 41.947 42.059 0.419 0.000 0.903 133 L HN 0.182 nan 8.230 nan 0.000 0.435 134 A N -0.394 122.421 122.820 -0.008 0.000 2.066 134 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 134 A C 1.346 178.744 177.584 -0.310 0.000 1.157 134 A CA 0.782 52.528 52.037 -0.484 0.000 0.670 134 A CB -0.246 18.261 19.000 -0.822 0.000 0.804 134 A HN 0.284 nan 8.150 nan 0.000 0.453 135 K N 1.803 122.152 120.400 -0.085 0.000 2.502 135 K HA 0.226 4.546 4.320 -0.001 0.000 0.244 135 K C -0.567 176.055 176.600 0.038 0.000 1.249 135 K CA 0.233 56.503 56.287 -0.028 0.000 1.193 135 K CB -0.208 32.271 32.500 -0.035 0.000 1.674 135 K HN 0.499 nan 8.250 nan 0.000 0.302 136 S N -1.129 114.658 115.700 0.144 0.000 2.579 136 S HA 0.295 4.764 4.470 -0.001 0.000 0.272 136 S C 0.595 175.352 174.600 0.262 0.000 1.141 136 S CA -1.172 57.142 58.200 0.189 0.000 0.843 136 S CB 2.151 65.599 63.200 0.414 0.000 1.122 136 S HN 0.465 nan 8.310 nan 0.000 0.468 137 R N -0.110 120.521 120.500 0.217 0.000 2.091 137 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 137 R C 1.873 178.354 176.300 0.302 0.000 1.136 137 R CA 2.133 58.361 56.100 0.213 0.000 0.959 137 R CB -0.511 29.893 30.300 0.174 0.000 0.856 137 R HN 0.804 nan 8.270 nan 0.000 0.437 138 W N 0.706 122.145 121.300 0.233 0.000 2.302 138 W HA -0.332 4.328 4.660 0.000 0.000 0.320 138 W C 1.909 178.569 176.519 0.234 0.000 1.241 138 W CA 2.093 59.589 57.345 0.253 0.000 1.264 138 W CB -1.016 28.669 29.460 0.375 0.000 1.154 138 W HN 0.242 nan 8.180 nan 0.000 0.483 139 Y N 1.356 121.659 120.300 0.004 0.000 2.242 139 Y HA -0.183 4.366 4.550 -0.001 0.000 0.291 139 Y C 2.140 177.952 175.900 -0.146 0.000 1.137 139 Y CA 2.649 60.584 58.100 -0.275 0.000 1.181 139 Y CB -0.881 37.527 38.460 -0.088 0.000 0.989 139 Y HN 0.030 nan 8.280 nan 0.000 0.527 140 N N -0.635 118.121 118.700 0.093 0.000 2.270 140 N HA -0.158 4.581 4.740 -0.001 0.000 0.181 140 N C 1.660 177.125 175.510 -0.076 0.000 1.016 140 N CA 1.251 54.301 53.050 -0.000 0.000 0.870 140 N CB -0.039 38.507 38.487 0.098 0.000 0.979 140 N HN 0.352 nan 8.380 nan 0.000 0.431 141 Q N -0.354 119.426 119.800 -0.033 0.000 2.096 141 Q HA 0.036 4.376 4.340 -0.001 0.000 0.197 141 Q C 0.459 176.405 176.000 -0.089 0.000 0.964 141 Q CA 1.099 56.883 55.803 -0.032 0.000 0.838 141 Q CB -0.067 28.695 28.738 0.039 0.000 0.906 141 Q HN 0.416 nan 8.270 nan 0.000 0.444 142 T N -1.421 113.036 114.554 -0.161 0.000 3.401 142 T HA 0.296 4.645 4.350 -0.001 0.000 0.341 142 T C -2.316 172.160 174.700 -0.374 0.000 1.674 142 T CA -1.599 60.385 62.100 -0.194 0.000 1.600 142 T CB 1.362 70.176 68.868 -0.090 0.000 0.974 142 T HN -0.095 nan 8.240 nan 0.000 0.672 143 P HA -0.068 nan 4.420 nan 0.000 0.217 143 P C 1.234 178.265 177.300 -0.449 0.000 1.150 143 P CA 0.995 63.702 63.100 -0.656 0.000 0.832 143 P CB 0.235 31.550 31.700 -0.641 0.000 0.787 144 N N -0.073 118.461 118.700 -0.277 0.000 2.106 144 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 144 N C 2.010 177.418 175.510 -0.170 0.000 1.029 144 N CA 0.940 53.874 53.050 -0.193 0.000 0.848 144 N CB -0.738 37.667 38.487 -0.137 0.000 1.007 144 N HN 0.176 nan 8.380 nan 0.000 0.423 145 R N 0.897 121.310 120.500 -0.145 0.000 2.066 145 R HA -0.001 4.338 4.340 -0.001 0.000 0.232 145 R C 2.040 178.288 176.300 -0.087 0.000 1.131 145 R CA 1.318 57.383 56.100 -0.058 0.000 0.955 145 R CB -0.213 30.106 30.300 0.032 0.000 0.851 145 R HN 0.163 nan 8.270 nan 0.000 0.432 146 A N 1.506 124.115 122.820 -0.351 0.000 1.883 146 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 146 A C 2.010 179.472 177.584 -0.205 0.000 1.186 146 A CA 1.823 53.456 52.037 -0.674 0.000 0.624 146 A CB -0.407 17.782 19.000 -1.351 0.000 0.822 146 A HN 0.372 nan 8.150 nan 0.000 0.444 147 K N -0.708 119.612 120.400 -0.134 0.000 2.063 147 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 147 K C 2.320 178.926 176.600 0.009 0.000 1.048 147 K CA 1.509 57.802 56.287 0.011 0.000 0.928 147 K CB -0.216 32.272 32.500 -0.019 0.000 0.713 147 K HN 0.404 nan 8.250 nan 0.000 0.442 148 R N 0.485 120.952 120.500 -0.054 0.000 2.073 148 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 148 R C 2.339 178.704 176.300 0.109 0.000 1.134 148 R CA 1.364 57.404 56.100 -0.099 0.000 0.952 148 R CB -0.441 29.648 30.300 -0.351 0.000 0.850 148 R HN 0.028 nan 8.270 nan 0.000 0.433 149 V N 1.300 121.342 119.914 0.214 0.000 2.358 149 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 149 V C 2.260 178.500 176.094 0.243 0.000 1.047 149 V CA 1.578 64.033 62.300 0.257 0.000 1.035 149 V CB -0.361 31.727 31.823 0.443 0.000 0.658 149 V HN 0.266 nan 8.190 nan 0.000 0.452 150 I N 0.072 120.853 120.570 0.352 0.000 2.226 150 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 150 I C 2.534 178.798 176.117 0.244 0.000 1.100 150 I CA 1.873 63.405 61.300 0.387 0.000 1.374 150 I CB -0.616 37.572 38.000 0.313 0.000 1.057 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N -0.044 114.593 114.554 0.138 0.000 2.833 151 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 151 T C 1.872 176.588 174.700 0.027 0.000 1.054 151 T CA 1.905 64.050 62.100 0.075 0.000 1.135 151 T CB -0.285 68.607 68.868 0.040 0.000 0.869 151 T HN 0.398 nan 8.240 nan 0.000 0.466 152 T N 1.567 116.124 114.554 0.005 0.000 2.777 152 T HA -0.020 4.330 4.350 -0.001 0.000 0.266 152 T C 1.535 176.102 174.700 -0.221 0.000 1.040 152 T CA 0.945 62.953 62.100 -0.153 0.000 1.141 152 T CB -0.426 68.322 68.868 -0.199 0.000 0.868 152 T HN 0.263 nan 8.240 nan 0.000 0.444 153 F N 1.291 121.182 119.950 -0.098 0.000 2.186 153 F HA 0.118 4.645 4.527 -0.001 0.000 0.299 153 F C 2.572 178.237 175.800 -0.225 0.000 1.090 153 F CA 0.521 58.429 58.000 -0.153 0.000 1.307 153 F CB -0.421 38.598 39.000 0.033 0.000 1.019 153 F HN -0.027 nan 8.300 nan 0.000 0.489 154 R N -0.166 120.409 120.500 0.125 0.000 2.073 154 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 154 R C 2.193 178.429 176.300 -0.108 0.000 1.134 154 R CA 2.113 58.260 56.100 0.078 0.000 0.952 154 R CB -0.408 29.961 30.300 0.115 0.000 0.850 154 R HN 0.419 nan 8.270 nan 0.000 0.433 155 T N -4.496 109.971 114.554 -0.145 0.000 3.040 155 T HA 0.165 4.515 4.350 -0.001 0.000 0.252 155 T C 1.297 175.824 174.700 -0.288 0.000 1.064 155 T CA 0.611 62.608 62.100 -0.172 0.000 1.110 155 T CB 0.578 69.390 68.868 -0.093 0.000 0.921 155 T HN 0.386 nan 8.240 nan 0.000 0.480 156 G N 1.809 110.380 108.800 -0.382 0.000 2.160 156 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.251 156 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.251 156 G C 0.224 174.895 174.900 -0.381 0.000 1.008 156 G CA 0.776 45.613 45.100 -0.438 0.000 0.724 156 G HN 1.246 nan 8.290 nan 0.000 0.514 157 T N -4.784 109.575 114.554 -0.325 0.000 2.858 157 T HA 0.598 4.947 4.350 -0.001 0.000 0.285 157 T C 0.301 174.845 174.700 -0.260 0.000 1.052 157 T CA -0.539 61.402 62.100 -0.263 0.000 1.009 157 T CB 1.335 70.155 68.868 -0.080 0.000 1.241 157 T HN 0.301 nan 8.240 nan 0.000 0.542 158 W N 0.300 121.601 121.300 0.001 0.000 3.325 158 W HA 0.258 4.917 4.660 -0.001 0.000 0.370 158 W C 0.766 177.346 176.519 0.101 0.000 1.169 158 W CA -0.598 56.783 57.345 0.060 0.000 1.874 158 W CB 0.131 29.607 29.460 0.026 0.000 1.076 158 W HN 0.724 nan 8.180 nan 0.000 0.684 159 D N 0.860 121.390 120.400 0.218 0.000 2.190 159 D HA -0.222 4.417 4.640 -0.001 0.000 0.200 159 D C 2.206 178.577 176.300 0.118 0.000 0.992 159 D CA 1.674 55.761 54.000 0.146 0.000 0.854 159 D CB -0.494 40.349 40.800 0.071 0.000 0.936 159 D HN 0.204 nan 8.370 nan 0.000 0.462 160 A N -0.625 122.259 122.820 0.107 0.000 2.172 160 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 160 A C 1.222 178.681 177.584 -0.209 0.000 1.154 160 A CA 0.747 52.744 52.037 -0.067 0.000 0.701 160 A CB -0.502 18.418 19.000 -0.134 0.000 0.789 160 A HN 0.275 nan 8.150 nan 0.000 0.465 161 Y N -0.634 119.731 120.300 0.108 0.000 2.467 161 Y HA 0.229 4.778 4.550 -0.001 0.000 0.250 161 Y C 0.973 176.896 175.900 0.038 0.000 1.155 161 Y CA -0.159 57.988 58.100 0.078 0.000 1.249 161 Y CB 0.467 38.992 38.460 0.108 0.000 1.146 161 Y HN -0.020 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.489 120.400 0.148 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.087 0.000 0.838 162 K CB 0.000 32.556 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543