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 1l61_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPNLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI 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 0.000 175.733 176.300 -0.946 0.000 1.140 1 M CA 0.000 54.769 55.300 -0.885 0.000 0.988 1 M CB 0.000 31.762 32.600 -1.396 0.000 1.302 2 N N 1.962 120.207 118.700 -0.759 0.000 3.039 2 N HA 0.503 5.242 4.740 -0.002 0.000 0.257 2 N C -0.115 175.240 175.510 -0.259 0.000 1.497 2 N CA -0.772 52.063 53.050 -0.358 0.000 0.861 2 N CB 0.366 38.812 38.487 -0.068 0.000 1.479 2 N HN 0.600 nan 8.380 nan 0.000 0.547 3 I N -0.338 120.211 120.570 -0.034 0.000 2.208 3 I HA -0.042 4.127 4.170 -0.002 0.000 0.245 3 I C 1.138 177.128 176.117 -0.211 0.000 1.097 3 I CA 1.455 62.685 61.300 -0.117 0.000 1.363 3 I CB -0.488 37.416 38.000 -0.160 0.000 1.051 3 I HN 0.609 nan 8.210 nan 0.000 0.413 4 F N 0.903 120.777 119.950 -0.127 0.000 2.102 4 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 4 F C 2.514 178.358 175.800 0.073 0.000 1.105 4 F CA 1.852 59.824 58.000 -0.046 0.000 1.239 4 F CB -0.724 38.227 39.000 -0.080 0.000 0.991 4 F HN 0.114 nan 8.300 nan 0.000 0.474 5 E N -0.251 120.015 120.200 0.110 0.000 2.150 5 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 5 E C 2.201 178.746 176.600 -0.091 0.000 0.985 5 E CA 1.051 57.446 56.400 -0.007 0.000 0.814 5 E CB -0.239 29.383 29.700 -0.130 0.000 0.752 5 E HN 0.419 nan 8.360 nan 0.000 0.466 6 M N 0.678 120.148 119.600 -0.216 0.000 2.067 6 M HA -0.183 4.296 4.480 -0.002 0.000 0.260 6 M C 2.083 178.291 176.300 -0.153 0.000 1.069 6 M CA 1.554 56.642 55.300 -0.354 0.000 1.117 6 M CB -0.009 32.331 32.600 -0.432 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.169 120.997 121.223 -0.095 0.000 2.141 7 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 7 L C 2.626 179.452 176.870 -0.073 0.000 1.094 7 L CA 1.099 55.886 54.840 -0.088 0.000 0.763 7 L CB -0.610 41.328 42.059 -0.203 0.000 0.908 7 L HN 0.341 nan 8.230 nan 0.000 0.437 8 R N 0.774 121.258 120.500 -0.027 0.000 2.120 8 R HA -0.151 4.188 4.340 -0.002 0.000 0.234 8 R C 1.979 178.247 176.300 -0.054 0.000 1.123 8 R CA 1.606 57.631 56.100 -0.125 0.000 0.975 8 R CB -0.461 29.817 30.300 -0.036 0.000 0.866 8 R HN 0.296 nan 8.270 nan 0.000 0.446 9 I N 0.184 120.761 120.570 0.012 0.000 2.233 9 I HA -0.201 3.968 4.170 -0.002 0.000 0.243 9 I C 1.454 177.623 176.117 0.087 0.000 1.093 9 I CA 1.406 62.747 61.300 0.069 0.000 1.380 9 I CB -0.249 37.849 38.000 0.163 0.000 1.067 9 I HN 0.169 nan 8.210 nan 0.000 0.413 10 D N 0.423 120.897 120.400 0.123 0.000 2.178 10 D HA -0.131 4.508 4.640 -0.002 0.000 0.202 10 D C 2.063 178.416 176.300 0.089 0.000 0.974 10 D CA 1.087 55.166 54.000 0.132 0.000 0.841 10 D CB 0.001 40.911 40.800 0.183 0.000 0.953 10 D HN 0.341 nan 8.370 nan 0.000 0.478 11 E N -0.162 120.068 120.200 0.051 0.000 2.340 11 E HA 0.233 4.582 4.350 -0.002 0.000 0.198 11 E C 1.379 177.987 176.600 0.014 0.000 0.961 11 E CA 0.524 56.967 56.400 0.071 0.000 0.905 11 E CB 0.815 30.570 29.700 0.093 0.000 0.884 11 E HN 0.184 nan 8.360 nan 0.000 0.491 12 G N 1.645 110.420 108.800 -0.043 0.000 2.741 12 G HA2 -0.210 3.750 3.960 -0.002 0.000 0.222 12 G HA3 -0.210 3.750 3.960 -0.002 0.000 0.222 12 G C -0.989 173.852 174.900 -0.098 0.000 1.364 12 G CA -0.150 44.905 45.100 -0.075 0.000 0.866 12 G HN 0.185 nan 8.290 nan 0.000 0.555 13 L N -0.145 121.017 121.223 -0.102 0.000 2.476 13 L HA 0.862 5.201 4.340 -0.002 0.000 0.269 13 L C -0.175 176.647 176.870 -0.081 0.000 0.965 13 L CA -0.640 54.153 54.840 -0.078 0.000 0.845 13 L CB 1.681 43.698 42.059 -0.070 0.000 1.259 13 L HN 0.803 nan 8.230 nan 0.000 0.403 14 R N 5.472 125.948 120.500 -0.040 0.000 2.575 14 R HA 0.496 4.835 4.340 -0.002 0.000 0.293 14 R C -0.006 176.345 176.300 0.085 0.000 0.983 14 R CA -0.728 55.351 56.100 -0.036 0.000 0.887 14 R CB 1.970 32.132 30.300 -0.230 0.000 1.184 14 R HN 0.715 nan 8.270 nan 0.000 0.445 15 L N 1.371 122.629 121.223 0.059 0.000 2.592 15 L HA 0.170 4.509 4.340 -0.002 0.000 0.227 15 L C 0.396 177.318 176.870 0.086 0.000 1.127 15 L CA 0.428 55.309 54.840 0.068 0.000 0.884 15 L CB -0.085 41.996 42.059 0.036 0.000 1.065 15 L HN 0.368 nan 8.230 nan 0.000 0.457 16 K N 0.712 121.182 120.400 0.117 0.000 2.318 16 K HA 0.434 4.753 4.320 -0.002 0.000 0.249 16 K C -0.275 176.445 176.600 0.201 0.000 0.942 16 K CA -0.581 55.778 56.287 0.120 0.000 0.808 16 K CB 1.463 34.016 32.500 0.089 0.000 1.189 16 K HN -0.120 nan 8.250 nan 0.000 0.428 17 I N 5.184 125.838 120.570 0.140 0.000 2.845 17 I HA -0.037 4.132 4.170 -0.002 0.000 0.296 17 I C -0.114 176.154 176.117 0.251 0.000 1.216 17 I CA 0.583 61.965 61.300 0.137 0.000 1.438 17 I CB -0.240 37.773 38.000 0.022 0.000 1.342 17 I HN 0.669 nan 8.210 nan 0.000 0.577 18 Y N 4.155 124.557 120.300 0.169 0.000 2.677 18 Y HA 0.644 5.193 4.550 -0.002 0.000 0.334 18 Y C -1.163 174.845 175.900 0.181 0.000 1.154 18 Y CA -1.536 56.657 58.100 0.155 0.000 1.070 18 Y CB 1.034 39.548 38.460 0.091 0.000 1.294 18 Y HN 0.260 nan 8.280 nan 0.000 0.475 19 K N 2.245 122.758 120.400 0.189 0.000 2.159 19 K HA 0.206 4.525 4.320 -0.002 0.000 0.266 19 K C -0.890 175.773 176.600 0.105 0.000 0.975 19 K CA -0.859 55.424 56.287 -0.008 0.000 0.865 19 K CB 1.233 33.683 32.500 -0.084 0.000 1.087 19 K HN 0.846 nan 8.250 nan 0.000 0.446 20 D N 0.701 121.088 120.400 -0.021 0.000 2.398 20 D HA -0.072 4.567 4.640 -0.002 0.000 0.264 20 D C 1.147 177.467 176.300 0.034 0.000 1.263 20 D CA -0.132 53.924 54.000 0.093 0.000 1.037 20 D CB 0.153 40.994 40.800 0.068 0.000 1.101 20 D HN 0.571 nan 8.370 nan 0.000 0.551 21 T N -2.710 111.875 114.554 0.052 0.000 2.881 21 T HA -0.141 4.208 4.350 -0.002 0.000 0.270 21 T C 1.101 175.755 174.700 -0.076 0.000 1.068 21 T CA 0.976 63.080 62.100 0.006 0.000 1.131 21 T CB -0.233 68.657 68.868 0.036 0.000 0.871 21 T HN 0.405 nan 8.240 nan 0.000 0.479 22 E N 0.873 120.977 120.200 -0.160 0.000 2.474 22 E HA 0.238 4.587 4.350 -0.002 0.000 0.194 22 E C 1.632 177.870 176.600 -0.605 0.000 1.041 22 E CA 0.601 56.786 56.400 -0.358 0.000 0.874 22 E CB 0.146 29.579 29.700 -0.445 0.000 0.914 22 E HN 0.762 nan 8.360 nan 0.000 0.498 23 G N 1.026 109.555 108.800 -0.452 0.000 2.144 23 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 23 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 23 G C -0.139 174.483 174.900 -0.464 0.000 0.988 23 G CA -0.116 44.735 45.100 -0.415 0.000 0.659 23 G HN 0.258 nan 8.290 nan 0.000 0.522 24 Y N -0.558 119.631 120.300 -0.186 0.000 2.352 24 Y HA 0.584 5.133 4.550 -0.002 0.000 0.326 24 Y C 0.962 176.709 175.900 -0.255 0.000 1.166 24 Y CA -1.384 56.574 58.100 -0.237 0.000 1.182 24 Y CB 0.833 39.217 38.460 -0.126 0.000 1.216 24 Y HN 0.152 nan 8.280 nan 0.000 0.474 25 Y N 1.913 122.261 120.300 0.080 0.000 2.650 25 Y HA 0.105 4.654 4.550 -0.002 0.000 0.331 25 Y C 0.438 176.251 175.900 -0.145 0.000 1.165 25 Y CA 0.325 58.392 58.100 -0.055 0.000 1.473 25 Y CB 0.356 38.806 38.460 -0.017 0.000 1.224 25 Y HN 0.563 nan 8.280 nan 0.000 0.533 26 T N 4.872 119.315 114.554 -0.185 0.000 2.883 26 T HA 0.675 5.024 4.350 -0.002 0.000 0.296 26 T C -1.235 173.257 174.700 -0.347 0.000 1.117 26 T CA -0.736 61.161 62.100 -0.339 0.000 1.006 26 T CB 2.173 70.669 68.868 -0.620 0.000 1.191 26 T HN 0.520 nan 8.240 nan 0.000 0.508 27 I N -0.503 120.049 120.570 -0.031 0.000 3.093 27 I HA 0.580 4.749 4.170 -0.002 0.000 0.308 27 I C 0.581 176.878 176.117 0.299 0.000 1.303 27 I CA 0.306 61.722 61.300 0.194 0.000 0.975 27 I CB 1.631 39.716 38.000 0.142 0.000 1.286 27 I HN 0.909 nan 8.210 nan 0.000 0.459 28 G N 4.491 113.457 108.800 0.277 0.000 2.561 28 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.289 28 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.289 28 G C -0.093 174.908 174.900 0.169 0.000 1.169 28 G CA 0.374 45.582 45.100 0.181 0.000 0.980 28 G HN 0.735 nan 8.290 nan 0.000 0.550 29 I N 2.678 123.311 120.570 0.105 0.000 2.325 29 I HA 0.486 4.655 4.170 -0.002 0.000 0.285 29 I C 1.404 177.664 176.117 0.239 0.000 1.128 29 I CA 0.838 62.121 61.300 -0.029 0.000 1.261 29 I CB 0.267 37.902 38.000 -0.609 0.000 1.529 29 I HN 1.799 nan 8.210 nan 0.000 0.557 30 G N 2.429 111.427 108.800 0.329 0.000 2.198 30 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.260 30 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.260 30 G C 0.208 175.259 174.900 0.252 0.000 1.025 30 G CA 0.035 45.361 45.100 0.378 0.000 0.769 30 G HN 0.734 nan 8.290 nan 0.000 0.507 31 H N -0.246 118.916 119.070 0.155 0.000 3.004 31 H HA 0.490 5.045 4.556 -0.002 0.000 0.267 31 H C 0.829 176.149 175.328 -0.013 0.000 1.165 31 H CA -0.711 55.369 56.048 0.053 0.000 1.450 31 H CB 0.254 30.071 29.762 0.091 0.000 1.488 31 H HN 0.403 nan 8.280 nan 0.000 0.478 32 L N 5.412 126.378 121.223 -0.427 0.000 2.540 32 L HA 0.010 4.349 4.340 -0.002 0.000 0.276 32 L C -0.137 176.539 176.870 -0.323 0.000 1.212 32 L CA 0.574 55.234 54.840 -0.301 0.000 0.893 32 L CB 0.264 42.179 42.059 -0.240 0.000 1.138 32 L HN 0.862 nan 8.230 nan 0.000 0.491 33 L N 3.052 124.210 121.223 -0.107 0.000 2.269 33 L HA 0.272 4.611 4.340 -0.002 0.000 0.200 33 L C 0.792 177.641 176.870 -0.035 0.000 1.069 33 L CA 0.742 55.571 54.840 -0.018 0.000 0.804 33 L CB 0.011 42.105 42.059 0.059 0.000 0.987 33 L HN 0.805 nan 8.230 nan 0.000 0.468 34 T N -1.844 112.695 114.554 -0.025 0.000 2.893 34 T HA 0.199 4.548 4.350 -0.002 0.000 0.337 34 T C -0.359 174.273 174.700 -0.114 0.000 1.587 34 T CA -0.647 61.422 62.100 -0.052 0.000 1.066 34 T CB 1.467 70.349 68.868 0.023 0.000 1.414 34 T HN -0.002 nan 8.240 nan 0.000 0.488 35 K N 1.127 121.368 120.400 -0.265 0.000 2.400 35 K HA 0.157 4.477 4.320 -0.002 0.000 0.194 35 K C 1.051 177.602 176.600 -0.082 0.000 1.033 35 K CA 0.051 56.037 56.287 -0.501 0.000 1.021 35 K CB 0.243 32.306 32.500 -0.729 0.000 0.808 35 K HN 0.541 nan 8.250 nan 0.000 0.505 36 S N 2.136 117.839 115.700 0.006 0.000 2.562 36 S HA 0.099 4.568 4.470 -0.002 0.000 0.281 36 S C -1.745 172.964 174.600 0.182 0.000 1.333 36 S CA -1.262 56.987 58.200 0.082 0.000 1.052 36 S CB 0.826 64.064 63.200 0.063 0.000 0.884 36 S HN -0.082 nan 8.310 nan 0.000 0.506 37 P HA 0.024 nan 4.420 nan 0.000 0.237 37 P C -0.059 177.423 177.300 0.303 0.000 1.178 37 P CA 0.369 63.571 63.100 0.170 0.000 0.766 37 P CB -0.211 31.545 31.700 0.092 0.000 0.876 38 N N 1.035 119.879 118.700 0.240 0.000 2.408 38 N HA 0.032 4.771 4.740 -0.002 0.000 0.257 38 N C 0.984 176.533 175.510 0.065 0.000 1.064 38 N CA -0.271 52.873 53.050 0.157 0.000 0.952 38 N CB 0.842 39.372 38.487 0.072 0.000 1.093 38 N HN -0.169 nan 8.380 nan 0.000 0.490 39 L N 5.093 126.286 121.223 -0.050 0.000 2.261 39 L HA -0.094 4.245 4.340 -0.002 0.000 0.216 39 L C 1.495 178.209 176.870 -0.260 0.000 1.114 39 L CA 1.540 56.137 54.840 -0.404 0.000 0.777 39 L CB -0.327 41.548 42.059 -0.306 0.000 0.910 39 L HN 0.575 nan 8.230 nan 0.000 0.440 40 N N -0.265 118.365 118.700 -0.116 0.000 2.300 40 N HA -0.016 4.724 4.740 -0.002 0.000 0.179 40 N C 1.782 177.252 175.510 -0.067 0.000 1.016 40 N CA 1.179 54.182 53.050 -0.079 0.000 0.876 40 N CB -0.133 38.331 38.487 -0.039 0.000 0.979 40 N HN 0.490 nan 8.380 nan 0.000 0.432 41 A N 0.922 123.713 122.820 -0.047 0.000 2.067 41 A HA 0.118 4.437 4.320 -0.002 0.000 0.219 41 A C 2.294 179.853 177.584 -0.041 0.000 1.158 41 A CA 1.482 53.504 52.037 -0.024 0.000 0.661 41 A CB -0.341 18.665 19.000 0.009 0.000 0.801 41 A HN 0.297 nan 8.150 nan 0.000 0.452 42 A N 0.113 122.868 122.820 -0.109 0.000 1.872 42 A HA -0.062 4.257 4.320 -0.002 0.000 0.214 42 A C 2.073 179.592 177.584 -0.109 0.000 1.187 42 A CA 1.558 53.510 52.037 -0.141 0.000 0.614 42 A CB -0.340 18.425 19.000 -0.393 0.000 0.826 42 A HN 0.489 nan 8.150 nan 0.000 0.442 43 K N -0.197 120.127 120.400 -0.126 0.000 2.097 43 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 43 K C 2.408 178.982 176.600 -0.043 0.000 1.050 43 K CA 1.312 57.552 56.287 -0.078 0.000 0.938 43 K CB -0.181 32.273 32.500 -0.077 0.000 0.718 43 K HN 0.449 nan 8.250 nan 0.000 0.442 44 S N 1.017 116.694 115.700 -0.039 0.000 2.345 44 S HA -0.155 4.314 4.470 -0.002 0.000 0.220 44 S C 1.857 176.451 174.600 -0.010 0.000 1.031 44 S CA 1.158 59.346 58.200 -0.022 0.000 0.996 44 S CB -0.087 63.101 63.200 -0.020 0.000 0.882 44 S HN 0.178 nan 8.310 nan 0.000 0.445 45 E N 0.911 121.107 120.200 -0.007 0.000 2.085 45 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 45 E C 2.083 178.696 176.600 0.023 0.000 0.994 45 E CA 0.898 57.305 56.400 0.012 0.000 0.801 45 E CB -0.694 29.018 29.700 0.019 0.000 0.743 45 E HN 0.472 nan 8.360 nan 0.000 0.453 46 L N 1.946 123.177 121.223 0.013 0.000 1.989 46 L HA -0.191 4.148 4.340 -0.002 0.000 0.211 46 L C 1.588 178.460 176.870 0.002 0.000 1.071 46 L CA 1.991 56.840 54.840 0.015 0.000 0.749 46 L CB -0.603 41.458 42.059 0.003 0.000 0.890 46 L HN -0.068 nan 8.230 nan 0.000 0.431 47 D N -0.494 119.904 120.400 -0.004 0.000 2.144 47 D HA -0.226 4.413 4.640 -0.002 0.000 0.199 47 D C 2.146 178.445 176.300 -0.003 0.000 0.984 47 D CA 1.353 55.350 54.000 -0.005 0.000 0.834 47 D CB -0.061 40.734 40.800 -0.008 0.000 0.955 47 D HN 0.411 nan 8.370 nan 0.000 0.465 48 K N 0.709 121.109 120.400 0.001 0.000 2.026 48 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 48 K C 1.990 178.593 176.600 0.004 0.000 1.048 48 K CA 1.385 57.674 56.287 0.004 0.000 0.929 48 K CB -0.053 32.452 32.500 0.008 0.000 0.713 48 K HN 0.021 nan 8.250 nan 0.000 0.439 49 A N 0.917 123.741 122.820 0.006 0.000 1.902 49 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 49 A C 1.942 179.510 177.584 -0.026 0.000 1.181 49 A CA 1.301 53.334 52.037 -0.008 0.000 0.623 49 A CB -0.333 18.659 19.000 -0.013 0.000 0.818 49 A HN 0.326 nan 8.150 nan 0.000 0.443 50 I N -1.610 118.947 120.570 -0.021 0.000 3.228 50 I HA 0.130 4.299 4.170 -0.002 0.000 0.279 50 I C 1.769 177.880 176.117 -0.009 0.000 1.221 50 I CA 1.255 62.544 61.300 -0.018 0.000 1.458 50 I CB -1.400 36.592 38.000 -0.015 0.000 1.105 50 I HN 0.518 nan 8.210 nan 0.000 0.445 51 G N 2.918 111.714 108.800 -0.006 0.000 2.149 51 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.235 51 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.235 51 G C 0.345 175.243 174.900 -0.003 0.000 1.018 51 G CA 0.471 45.569 45.100 -0.004 0.000 0.728 51 G HN 0.613 nan 8.290 nan 0.000 0.508 52 R N -2.042 118.456 120.500 -0.003 0.000 2.712 52 R HA 0.493 4.833 4.340 -0.002 0.000 0.272 52 R C -1.095 175.203 176.300 -0.004 0.000 1.032 52 R CA -0.953 55.145 56.100 -0.003 0.000 0.874 52 R CB 0.248 30.547 30.300 -0.002 0.000 1.256 52 R HN 0.019 nan 8.270 nan 0.000 0.468 53 N N 0.576 119.274 118.700 -0.004 0.000 2.399 53 N HA 0.052 4.792 4.740 -0.002 0.000 0.259 53 N C 0.493 176.000 175.510 -0.004 0.000 1.160 53 N CA 0.297 53.344 53.050 -0.005 0.000 0.946 53 N CB 1.226 39.710 38.487 -0.004 0.000 1.156 53 N HN 0.674 nan 8.380 nan 0.000 0.489 54 T N -0.220 114.331 114.554 -0.005 0.000 3.037 54 T HA 0.077 4.426 4.350 -0.002 0.000 0.251 54 T C 0.824 175.523 174.700 -0.003 0.000 1.079 54 T CA -0.234 61.864 62.100 -0.002 0.000 1.067 54 T CB -0.058 68.810 68.868 -0.000 0.000 0.948 54 T HN 0.481 nan 8.240 nan 0.000 0.496 55 N N 1.296 119.991 118.700 -0.008 0.000 2.721 55 N HA -0.180 4.559 4.740 -0.002 0.000 0.249 55 N C 1.019 176.524 175.510 -0.009 0.000 1.072 55 N CA 1.356 54.400 53.050 -0.010 0.000 0.710 55 N CB -1.633 36.851 38.487 -0.005 0.000 0.993 55 N HN 1.102 nan 8.380 nan 0.000 0.547 56 G N -2.989 105.804 108.800 -0.012 0.000 2.168 56 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.263 56 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.263 56 G C -0.038 174.872 174.900 0.016 0.000 0.977 56 G CA 0.525 45.621 45.100 -0.007 0.000 0.659 56 G HN 0.791 nan 8.290 nan 0.000 0.533 57 V N 1.777 121.700 119.914 0.016 0.000 2.604 57 V HA 0.790 4.909 4.120 -0.002 0.000 0.305 57 V C 0.486 176.594 176.094 0.022 0.000 1.043 57 V CA -0.383 61.932 62.300 0.025 0.000 0.888 57 V CB 1.865 33.700 31.823 0.021 0.000 0.995 57 V HN 0.707 nan 8.190 nan 0.000 0.429 58 I N 1.142 121.730 120.570 0.029 0.000 3.108 58 I HA 0.882 5.051 4.170 -0.002 0.000 0.312 58 I C 0.213 176.345 176.117 0.024 0.000 1.095 58 I CA -0.584 60.730 61.300 0.024 0.000 1.000 58 I CB 2.573 40.588 38.000 0.026 0.000 1.229 58 I HN 0.649 nan 8.210 nan 0.000 0.454 59 T N -0.875 113.691 114.554 0.019 0.000 2.862 59 T HA 0.308 4.657 4.350 -0.002 0.000 0.276 59 T C 0.793 175.507 174.700 0.022 0.000 0.974 59 T CA -0.504 61.606 62.100 0.018 0.000 0.966 59 T CB 1.717 70.593 68.868 0.013 0.000 1.072 59 T HN 0.890 nan 8.240 nan 0.000 0.538 60 K N 0.057 120.469 120.400 0.019 0.000 2.063 60 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 60 K C 1.453 178.072 176.600 0.032 0.000 1.048 60 K CA 1.890 58.191 56.287 0.023 0.000 0.928 60 K CB -0.337 32.172 32.500 0.015 0.000 0.713 60 K HN 0.593 nan 8.250 nan 0.000 0.442 61 D N 0.709 121.124 120.400 0.026 0.000 2.117 61 D HA -0.154 4.486 4.640 -0.002 0.000 0.197 61 D C 1.721 178.042 176.300 0.036 0.000 0.987 61 D CA 1.220 55.237 54.000 0.028 0.000 0.829 61 D CB -0.128 40.682 40.800 0.017 0.000 0.961 61 D HN 0.370 nan 8.370 nan 0.000 0.460 62 E N 0.453 120.669 120.200 0.028 0.000 2.077 62 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 62 E C 2.083 178.705 176.600 0.036 0.000 0.989 62 E CA 1.004 57.418 56.400 0.023 0.000 0.800 62 E CB -0.043 29.664 29.700 0.013 0.000 0.746 62 E HN 0.204 nan 8.360 nan 0.000 0.452 63 A N 1.189 124.039 122.820 0.050 0.000 1.933 63 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 63 A C 1.880 179.544 177.584 0.133 0.000 1.175 63 A CA 1.452 53.533 52.037 0.074 0.000 0.628 63 A CB -0.331 18.706 19.000 0.060 0.000 0.814 63 A HN 0.160 nan 8.150 nan 0.000 0.444 64 E N -0.646 119.633 120.200 0.131 0.000 2.152 64 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 64 E C 2.035 178.758 176.600 0.206 0.000 0.983 64 E CA 1.155 57.681 56.400 0.211 0.000 0.818 64 E CB -0.070 29.718 29.700 0.148 0.000 0.758 64 E HN 0.659 nan 8.360 nan 0.000 0.467 65 K N 1.092 121.564 120.400 0.119 0.000 2.026 65 K HA -0.139 4.181 4.320 -0.002 0.000 0.208 65 K C 2.051 178.718 176.600 0.112 0.000 1.048 65 K CA 0.941 57.282 56.287 0.091 0.000 0.929 65 K CB -0.034 32.493 32.500 0.045 0.000 0.713 65 K HN 0.052 nan 8.250 nan 0.000 0.439 66 L N 0.101 121.380 121.223 0.092 0.000 2.042 66 L HA -0.187 4.153 4.340 -0.002 0.000 0.210 66 L C 2.388 179.417 176.870 0.264 0.000 1.076 66 L CA 1.486 56.359 54.840 0.054 0.000 0.749 66 L CB -0.505 41.464 42.059 -0.149 0.000 0.893 66 L HN 0.271 nan 8.230 nan 0.000 0.432 67 F N 0.998 121.047 119.950 0.164 0.000 2.095 67 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 67 F C 2.497 178.474 175.800 0.296 0.000 1.104 67 F CA 1.285 59.444 58.000 0.265 0.000 1.232 67 F CB -0.028 39.116 39.000 0.240 0.000 0.987 67 F HN 0.170 nan 8.300 nan 0.000 0.475 68 N N 0.638 119.485 118.700 0.244 0.000 2.104 68 N HA -0.223 4.516 4.740 -0.002 0.000 0.190 68 N C 1.692 177.277 175.510 0.125 0.000 1.024 68 N CA 1.705 54.859 53.050 0.173 0.000 0.853 68 N CB -0.636 37.921 38.487 0.116 0.000 1.008 68 N HN 0.521 nan 8.380 nan 0.000 0.424 69 Q N 0.276 120.152 119.800 0.126 0.000 2.084 69 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 69 Q C 1.130 177.196 176.000 0.110 0.000 0.978 69 Q CA 1.134 56.996 55.803 0.099 0.000 0.844 69 Q CB -0.021 28.769 28.738 0.087 0.000 0.898 69 Q HN 0.343 nan 8.270 nan 0.000 0.426 70 D N -0.088 120.422 120.400 0.183 0.000 2.117 70 D HA -0.115 4.524 4.640 -0.002 0.000 0.198 70 D C 1.974 178.394 176.300 0.201 0.000 0.982 70 D CA 0.861 54.986 54.000 0.209 0.000 0.828 70 D CB -0.130 40.873 40.800 0.337 0.000 0.967 70 D HN 0.042 nan 8.370 nan 0.000 0.464 71 V N 1.005 120.974 119.914 0.092 0.000 2.307 71 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 71 V C 2.135 178.194 176.094 -0.059 0.000 1.045 71 V CA 1.891 64.122 62.300 -0.114 0.000 1.024 71 V CB -0.491 30.923 31.823 -0.682 0.000 0.651 71 V HN 0.107 nan 8.190 nan 0.000 0.449 72 D N 0.387 120.780 120.400 -0.012 0.000 2.104 72 D HA -0.179 4.460 4.640 -0.002 0.000 0.194 72 D C 2.107 178.407 176.300 0.001 0.000 0.994 72 D CA 1.674 55.680 54.000 0.010 0.000 0.830 72 D CB -0.183 40.641 40.800 0.040 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.354 123.183 122.820 0.015 0.000 1.933 73 A HA 0.034 4.353 4.320 -0.002 0.000 0.218 73 A C 2.364 179.938 177.584 -0.016 0.000 1.175 73 A CA 2.188 54.225 52.037 0.001 0.000 0.628 73 A CB -1.070 17.936 19.000 0.011 0.000 0.814 73 A HN 0.345 nan 8.150 nan 0.000 0.444 74 A N -0.391 122.432 122.820 0.005 0.000 1.858 74 A HA -0.038 4.281 4.320 -0.002 0.000 0.216 74 A C 2.238 179.787 177.584 -0.059 0.000 1.190 74 A CA 1.915 53.953 52.037 0.001 0.000 0.617 74 A CB -1.127 17.926 19.000 0.089 0.000 0.827 74 A HN 0.430 nan 8.150 nan 0.000 0.443 75 V N 0.038 119.906 119.914 -0.077 0.000 2.252 75 V HA -0.325 3.794 4.120 -0.002 0.000 0.249 75 V C 2.664 178.650 176.094 -0.179 0.000 1.056 75 V CA 2.466 64.672 62.300 -0.156 0.000 1.022 75 V CB -0.888 30.874 31.823 -0.102 0.000 0.641 75 V HN 0.528 nan 8.190 nan 0.000 0.445 76 R N -0.013 120.426 120.500 -0.102 0.000 2.096 76 R HA -0.098 4.241 4.340 -0.002 0.000 0.235 76 R C 2.479 178.728 176.300 -0.084 0.000 1.127 76 R CA 1.386 57.437 56.100 -0.082 0.000 0.968 76 R CB -0.806 29.467 30.300 -0.045 0.000 0.861 76 R HN 0.618 nan 8.270 nan 0.000 0.440 77 G N 1.006 109.760 108.800 -0.077 0.000 2.418 77 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 77 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 77 G C 1.424 176.269 174.900 -0.091 0.000 1.158 77 G CA 0.538 45.596 45.100 -0.069 0.000 0.771 77 G HN 0.165 nan 8.290 nan 0.000 0.545 78 I N 0.439 120.925 120.570 -0.139 0.000 2.179 78 I HA -0.140 4.029 4.170 -0.002 0.000 0.242 78 I C 2.589 178.598 176.117 -0.180 0.000 1.088 78 I CA 0.804 61.996 61.300 -0.181 0.000 1.357 78 I CB -0.130 37.670 38.000 -0.334 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N -0.186 120.913 121.223 -0.206 0.000 2.275 79 L HA -0.128 4.211 4.340 -0.002 0.000 0.215 79 L C 2.359 179.186 176.870 -0.072 0.000 1.119 79 L CA 1.042 55.796 54.840 -0.142 0.000 0.790 79 L CB -0.473 41.506 42.059 -0.133 0.000 0.919 79 L HN 0.162 nan 8.230 nan 0.000 0.443 80 R N -0.580 119.881 120.500 -0.065 0.000 2.300 80 R HA 0.072 4.411 4.340 -0.002 0.000 0.199 80 R C 0.613 176.894 176.300 -0.031 0.000 0.920 80 R CA -0.147 55.929 56.100 -0.040 0.000 1.046 80 R CB 0.099 30.377 30.300 -0.037 0.000 0.984 80 R HN 0.230 nan 8.270 nan 0.000 0.493 81 N N 0.597 119.274 118.700 -0.037 0.000 2.434 81 N HA 0.082 4.822 4.740 -0.002 0.000 0.272 81 N C 0.379 175.881 175.510 -0.013 0.000 1.040 81 N CA 0.096 53.132 53.050 -0.024 0.000 0.956 81 N CB 1.776 40.246 38.487 -0.029 0.000 1.108 81 N HN 0.016 nan 8.380 nan 0.000 0.481 82 A N 4.159 126.976 122.820 -0.006 0.000 2.067 82 A HA -0.095 4.225 4.320 -0.002 0.000 0.219 82 A C 1.824 179.413 177.584 0.007 0.000 1.158 82 A CA 1.334 53.372 52.037 0.001 0.000 0.661 82 A CB 0.031 19.032 19.000 0.001 0.000 0.801 82 A HN 0.698 nan 8.150 nan 0.000 0.452 83 K N -0.766 119.638 120.400 0.006 0.000 2.284 83 K HA 0.311 4.630 4.320 -0.002 0.000 0.198 83 K C 1.541 178.152 176.600 0.020 0.000 1.048 83 K CA 0.434 56.729 56.287 0.012 0.000 0.987 83 K CB -0.024 32.483 32.500 0.013 0.000 0.800 83 K HN 0.451 nan 8.250 nan 0.000 0.486 84 L N 0.116 121.349 121.223 0.015 0.000 2.253 84 L HA 0.074 4.413 4.340 -0.002 0.000 0.205 84 L C 2.276 179.182 176.870 0.060 0.000 1.078 84 L CA 0.568 55.425 54.840 0.029 0.000 0.805 84 L CB -0.199 41.861 42.059 0.001 0.000 0.963 84 L HN 0.083 nan 8.230 nan 0.000 0.459 85 K N 0.894 121.315 120.400 0.035 0.000 2.044 85 K HA -0.178 4.141 4.320 -0.002 0.000 0.210 85 K C -0.614 176.053 176.600 0.113 0.000 1.049 85 K CA 1.660 57.982 56.287 0.058 0.000 0.927 85 K CB -0.717 31.794 32.500 0.018 0.000 0.713 85 K HN 0.164 nan 8.250 nan 0.000 0.443 86 P HA -0.107 nan 4.420 nan 0.000 0.218 86 P C 1.451 178.803 177.300 0.087 0.000 1.149 86 P CA 0.914 64.056 63.100 0.071 0.000 0.817 86 P CB 0.011 31.736 31.700 0.041 0.000 0.785 87 V N -1.057 118.916 119.914 0.097 0.000 2.270 87 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 87 V C 2.439 178.624 176.094 0.153 0.000 1.043 87 V CA 1.725 64.087 62.300 0.104 0.000 1.014 87 V CB -1.565 30.310 31.823 0.086 0.000 0.645 87 V HN 0.002 nan 8.190 nan 0.000 0.447 88 Y N 1.317 121.648 120.300 0.051 0.000 2.165 88 Y HA -0.282 4.267 4.550 -0.003 0.000 0.286 88 Y C 2.429 178.360 175.900 0.053 0.000 1.155 88 Y CA 2.107 60.242 58.100 0.057 0.000 1.164 88 Y CB -0.206 38.277 38.460 0.039 0.000 0.978 88 Y HN 0.296 nan 8.280 nan 0.000 0.513 89 D N -0.824 119.694 120.400 0.196 0.000 2.178 89 D HA -0.165 4.474 4.640 -0.002 0.000 0.201 89 D C 2.360 178.679 176.300 0.031 0.000 0.980 89 D CA 1.588 55.649 54.000 0.101 0.000 0.842 89 D CB -0.391 40.475 40.800 0.109 0.000 0.948 89 D HN 0.484 nan 8.370 nan 0.000 0.472 90 S N -0.625 115.102 115.700 0.045 0.000 2.489 90 S HA 0.015 4.484 4.470 -0.002 0.000 0.228 90 S C 1.040 175.671 174.600 0.052 0.000 0.995 90 S CA -0.085 58.142 58.200 0.044 0.000 0.934 90 S CB -0.117 63.113 63.200 0.051 0.000 0.771 90 S HN 0.091 nan 8.310 nan 0.000 0.522 91 L N 2.910 124.141 121.223 0.013 0.000 2.421 91 L HA 0.370 4.709 4.340 -0.002 0.000 0.263 91 L C 0.596 177.428 176.870 -0.063 0.000 1.122 91 L CA -0.913 53.938 54.840 0.019 0.000 0.804 91 L CB 0.528 42.579 42.059 -0.013 0.000 1.150 91 L HN 0.400 nan 8.230 nan 0.000 0.457 92 D N 1.057 121.423 120.400 -0.056 0.000 2.398 92 D HA 0.086 4.725 4.640 -0.002 0.000 0.247 92 D C 0.768 176.972 176.300 -0.161 0.000 1.227 92 D CA -0.148 53.792 54.000 -0.099 0.000 0.980 92 D CB 1.406 42.144 40.800 -0.104 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.671 123.410 122.820 -0.135 0.000 1.940 93 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 93 A C 2.359 179.839 177.584 -0.174 0.000 1.176 93 A CA 1.640 53.605 52.037 -0.120 0.000 0.631 93 A CB -0.881 18.098 19.000 -0.035 0.000 0.814 93 A HN 0.443 nan 8.150 nan 0.000 0.446 94 V N -0.195 119.544 119.914 -0.293 0.000 2.323 94 V HA -0.227 3.892 4.120 -0.002 0.000 0.244 94 V C 2.575 178.337 176.094 -0.554 0.000 1.041 94 V CA 2.107 64.053 62.300 -0.590 0.000 1.025 94 V CB -0.814 30.519 31.823 -0.816 0.000 0.656 94 V HN 0.522 nan 8.190 nan 0.000 0.451 95 R N -0.190 120.065 120.500 -0.410 0.000 2.120 95 R HA -0.093 4.246 4.340 -0.002 0.000 0.234 95 R C 2.512 178.685 176.300 -0.212 0.000 1.123 95 R CA 1.144 57.050 56.100 -0.323 0.000 0.975 95 R CB -0.334 29.879 30.300 -0.145 0.000 0.866 95 R HN 0.469 nan 8.270 nan 0.000 0.446 96 R N 0.420 120.795 120.500 -0.208 0.000 2.105 96 R HA -0.119 4.220 4.340 -0.002 0.000 0.239 96 R C 2.337 178.606 176.300 -0.053 0.000 1.135 96 R CA 1.464 57.448 56.100 -0.193 0.000 0.967 96 R CB -0.374 29.671 30.300 -0.425 0.000 0.861 96 R HN 0.215 nan 8.270 nan 0.000 0.442 97 A N 1.181 123.928 122.820 -0.121 0.000 1.902 97 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 97 A C 2.379 179.879 177.584 -0.139 0.000 1.181 97 A CA 1.712 53.715 52.037 -0.058 0.000 0.623 97 A CB -0.690 18.352 19.000 0.069 0.000 0.818 97 A HN 0.411 nan 8.150 nan 0.000 0.443 98 A N -0.645 121.959 122.820 -0.360 0.000 1.908 98 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 98 A C 2.151 179.550 177.584 -0.309 0.000 1.181 98 A CA 1.830 53.518 52.037 -0.583 0.000 0.627 98 A CB -0.577 17.507 19.000 -1.527 0.000 0.818 98 A HN 0.658 nan 8.150 nan 0.000 0.445 99 L N -0.251 120.953 121.223 -0.031 0.000 2.072 99 L HA -0.015 4.324 4.340 -0.002 0.000 0.205 99 L C 2.215 179.157 176.870 0.120 0.000 1.079 99 L CA 1.492 56.479 54.840 0.246 0.000 0.752 99 L CB -0.331 41.946 42.059 0.364 0.000 0.906 99 L HN 0.432 nan 8.230 nan 0.000 0.436 100 I N -0.265 120.368 120.570 0.105 0.000 2.286 100 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 100 I C 2.344 178.496 176.117 0.058 0.000 1.115 100 I CA 1.299 62.643 61.300 0.073 0.000 1.392 100 I CB -0.608 37.423 38.000 0.050 0.000 1.065 100 I HN 0.438 nan 8.210 nan 0.000 0.418 101 N N 1.530 120.244 118.700 0.023 0.000 2.084 101 N HA -0.193 4.546 4.740 -0.002 0.000 0.190 101 N C 1.966 177.543 175.510 0.112 0.000 1.030 101 N CA 1.788 54.869 53.050 0.051 0.000 0.849 101 N CB -0.127 38.381 38.487 0.036 0.000 1.012 101 N HN 0.268 nan 8.380 nan 0.000 0.423 102 M N 0.031 119.652 119.600 0.035 0.000 2.108 102 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 102 M C 2.226 178.477 176.300 -0.081 0.000 1.066 102 M CA 1.199 56.429 55.300 -0.116 0.000 1.107 102 M CB -0.259 32.149 32.600 -0.320 0.000 1.356 102 M HN -0.040 nan 8.290 nan 0.000 0.406 103 V N -0.137 119.768 119.914 -0.016 0.000 2.343 103 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 103 V C 2.119 178.252 176.094 0.066 0.000 1.051 103 V CA 1.892 64.190 62.300 -0.003 0.000 1.036 103 V CB -0.799 31.022 31.823 -0.003 0.000 0.654 103 V HN 0.384 nan 8.190 nan 0.000 0.451 104 F N 0.536 120.473 119.950 -0.021 0.000 2.171 104 F HA -0.219 4.307 4.527 -0.002 0.000 0.300 104 F C 2.517 178.337 175.800 0.034 0.000 1.090 104 F CA 2.300 60.308 58.000 0.014 0.000 1.293 104 F CB -0.128 38.897 39.000 0.041 0.000 1.013 104 F HN 0.132 nan 8.300 nan 0.000 0.486 105 Q N 0.024 119.994 119.800 0.283 0.000 2.062 105 Q HA -0.141 4.198 4.340 -0.002 0.000 0.196 105 Q C 1.949 177.999 176.000 0.084 0.000 0.967 105 Q CA 1.810 57.745 55.803 0.221 0.000 0.832 105 Q CB -0.040 28.857 28.738 0.264 0.000 0.899 105 Q HN 0.619 nan 8.270 nan 0.000 0.442 106 M N -2.351 117.257 119.600 0.013 0.000 2.306 106 M HA 0.395 4.875 4.480 -0.002 0.000 0.292 106 M C 0.392 176.672 176.300 -0.032 0.000 1.018 106 M CA 0.456 55.749 55.300 -0.013 0.000 1.007 106 M CB 1.344 33.914 32.600 -0.050 0.000 1.510 106 M HN 0.112 nan 8.290 nan 0.000 0.537 107 G N 2.184 110.954 108.800 -0.050 0.000 2.819 107 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.682 107 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.682 107 G C 0.002 174.872 174.900 -0.050 0.000 1.481 107 G CA 0.169 45.236 45.100 -0.055 0.000 0.904 107 G HN 0.637 nan 8.290 nan 0.000 0.563 108 E N -0.487 119.686 120.200 -0.044 0.000 2.077 108 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 108 E C 2.476 179.062 176.600 -0.023 0.000 0.989 108 E CA 2.075 58.452 56.400 -0.039 0.000 0.800 108 E CB -0.251 29.426 29.700 -0.039 0.000 0.746 108 E HN 0.637 nan 8.360 nan 0.000 0.452 109 T N 0.019 114.564 114.554 -0.015 0.000 2.708 109 T HA -0.108 4.241 4.350 -0.002 0.000 0.266 109 T C 1.756 176.474 174.700 0.030 0.000 1.037 109 T CA 1.247 63.350 62.100 0.004 0.000 1.146 109 T CB -0.728 68.140 68.868 0.001 0.000 0.865 109 T HN 0.412 nan 8.240 nan 0.000 0.435 110 G N 1.342 110.160 108.800 0.030 0.000 2.459 110 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 110 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 110 G C 1.722 176.700 174.900 0.129 0.000 1.183 110 G CA 1.098 46.249 45.100 0.085 0.000 0.776 110 G HN 0.432 nan 8.290 nan 0.000 0.552 111 V N 1.752 121.642 119.914 -0.039 0.000 2.287 111 V HA -0.158 3.962 4.120 -0.002 0.000 0.248 111 V C 3.346 179.449 176.094 0.015 0.000 1.053 111 V CA 2.036 64.236 62.300 -0.166 0.000 1.027 111 V CB -1.038 30.643 31.823 -0.237 0.000 0.646 111 V HN 0.487 nan 8.190 nan 0.000 0.447 112 A N 0.526 123.363 122.820 0.027 0.000 2.076 112 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 112 A C 2.257 179.896 177.584 0.091 0.000 1.160 112 A CA 1.720 53.784 52.037 0.045 0.000 0.653 112 A CB -0.952 18.061 19.000 0.021 0.000 0.801 112 A HN 0.584 nan 8.150 nan 0.000 0.455 113 G N -1.887 107.003 108.800 0.149 0.000 2.650 113 G HA2 0.072 4.031 3.960 -0.002 0.000 0.214 113 G HA3 0.072 4.031 3.960 -0.002 0.000 0.214 113 G C 0.603 175.599 174.900 0.161 0.000 1.136 113 G CA -0.046 45.135 45.100 0.135 0.000 0.789 113 G HN 0.494 nan 8.290 nan 0.000 0.536 114 F N 2.204 122.132 119.950 -0.037 0.000 2.783 114 F HA 0.142 4.667 4.527 -0.003 0.000 0.338 114 F C 2.036 177.813 175.800 -0.039 0.000 1.178 114 F CA -0.618 57.358 58.000 -0.038 0.000 1.343 114 F CB -0.164 38.798 39.000 -0.063 0.000 1.496 114 F HN -0.041 nan 8.300 nan 0.000 0.583 115 T N -0.261 114.348 114.554 0.091 0.000 2.592 115 T HA -0.303 4.046 4.350 -0.002 0.000 0.267 115 T C 1.915 176.629 174.700 0.024 0.000 1.060 115 T CA 1.969 64.093 62.100 0.041 0.000 1.167 115 T CB -0.165 68.710 68.868 0.012 0.000 0.863 115 T HN 0.392 nan 8.240 nan 0.000 0.431 116 N N 1.020 119.727 118.700 0.011 0.000 2.120 116 N HA -0.040 4.699 4.740 -0.002 0.000 0.188 116 N C 2.208 177.720 175.510 0.004 0.000 1.024 116 N CA 1.254 54.303 53.050 -0.002 0.000 0.852 116 N CB -0.670 37.807 38.487 -0.016 0.000 1.003 116 N HN 0.329 nan 8.380 nan 0.000 0.424 117 S N 1.298 117.022 115.700 0.040 0.000 2.368 117 S HA 0.038 4.507 4.470 -0.002 0.000 0.224 117 S C 2.161 176.741 174.600 -0.034 0.000 1.029 117 S CA 0.539 58.755 58.200 0.027 0.000 0.988 117 S CB -0.292 62.977 63.200 0.116 0.000 0.838 117 S HN 0.230 nan 8.310 nan 0.000 0.462 118 L N 1.111 122.330 121.223 -0.008 0.000 2.042 118 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 118 L C 2.795 179.642 176.870 -0.038 0.000 1.076 118 L CA 1.452 56.273 54.840 -0.031 0.000 0.749 118 L CB -0.449 41.612 42.059 0.003 0.000 0.893 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 R N 0.168 120.649 120.500 -0.031 0.000 2.075 119 R HA -0.155 4.184 4.340 -0.002 0.000 0.232 119 R C 2.318 178.573 176.300 -0.074 0.000 1.126 119 R CA 1.425 57.499 56.100 -0.043 0.000 0.963 119 R CB -0.129 30.150 30.300 -0.034 0.000 0.858 119 R HN 0.275 nan 8.270 nan 0.000 0.435 120 M N 0.416 119.970 119.600 -0.077 0.000 2.175 120 M HA -0.147 4.332 4.480 -0.002 0.000 0.264 120 M C 2.161 178.358 176.300 -0.171 0.000 1.063 120 M CA 1.479 56.711 55.300 -0.113 0.000 1.119 120 M CB -0.113 32.438 32.600 -0.082 0.000 1.377 120 M HN 0.177 nan 8.290 nan 0.000 0.415 121 L N -0.471 120.677 121.223 -0.126 0.000 2.017 121 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 121 L C 2.627 179.421 176.870 -0.127 0.000 1.073 121 L CA 1.457 56.243 54.840 -0.090 0.000 0.745 121 L CB -0.736 41.278 42.059 -0.075 0.000 0.894 121 L HN 0.388 nan 8.230 nan 0.000 0.432 122 Q N 0.040 119.788 119.800 -0.086 0.000 2.135 122 Q HA -0.249 4.090 4.340 -0.002 0.000 0.204 122 Q C 1.995 177.915 176.000 -0.133 0.000 0.981 122 Q CA 1.510 57.274 55.803 -0.066 0.000 0.856 122 Q CB 0.085 28.802 28.738 -0.035 0.000 0.902 122 Q HN 0.559 nan 8.270 nan 0.000 0.425 123 Q N -0.118 119.568 119.800 -0.190 0.000 2.444 123 Q HA 0.005 4.344 4.340 -0.002 0.000 0.206 123 Q C -0.436 175.332 176.000 -0.386 0.000 0.948 123 Q CA 0.274 55.943 55.803 -0.223 0.000 0.946 123 Q CB 0.378 29.007 28.738 -0.181 0.000 1.027 123 Q HN 0.208 nan 8.270 nan 0.000 0.513 124 K N 0.408 120.412 120.400 -0.660 0.000 3.117 124 K HA -0.200 4.119 4.320 -0.002 0.000 0.269 124 K C -0.738 175.066 176.600 -1.327 0.000 1.098 124 K CA 0.573 56.013 56.287 -1.412 0.000 0.785 124 K CB -1.495 30.472 32.500 -0.889 0.000 1.242 124 K HN 0.267 nan 8.250 nan 0.000 0.491 125 R N 0.379 120.406 120.500 -0.788 0.000 2.825 125 R HA 0.118 4.457 4.340 -0.002 0.000 0.261 125 R C 0.700 176.841 176.300 -0.264 0.000 1.341 125 R CA -0.384 55.450 56.100 -0.445 0.000 1.353 125 R CB -0.148 30.009 30.300 -0.237 0.000 1.191 125 R HN 0.282 nan 8.270 nan 0.000 0.590 126 W N 0.878 122.178 121.300 0.000 0.000 2.335 126 W HA -0.168 4.492 4.660 -0.000 0.000 0.311 126 W C 1.176 177.707 176.519 0.020 0.000 1.213 126 W CA 0.473 57.827 57.345 0.015 0.000 1.274 126 W CB -0.069 29.411 29.460 0.032 0.000 1.148 126 W HN 0.386 nan 8.180 nan 0.000 0.498 127 D N 0.369 120.901 120.400 0.219 0.000 2.117 127 D HA -0.157 4.483 4.640 -0.002 0.000 0.197 127 D C 1.794 178.143 176.300 0.081 0.000 0.987 127 D CA 1.623 55.703 54.000 0.133 0.000 0.829 127 D CB -0.538 40.317 40.800 0.092 0.000 0.961 127 D HN 0.319 nan 8.370 nan 0.000 0.460 128 E N 0.634 120.858 120.200 0.040 0.000 2.106 128 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 128 E C 2.093 178.706 176.600 0.023 0.000 0.984 128 E CA 0.957 57.365 56.400 0.012 0.000 0.806 128 E CB -0.089 29.598 29.700 -0.022 0.000 0.750 128 E HN 0.209 nan 8.360 nan 0.000 0.458 129 A N 1.735 124.577 122.820 0.036 0.000 1.902 129 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 129 A C 2.441 180.073 177.584 0.078 0.000 1.181 129 A CA 1.665 53.725 52.037 0.039 0.000 0.623 129 A CB -0.723 18.302 19.000 0.041 0.000 0.818 129 A HN 0.292 nan 8.150 nan 0.000 0.443 130 A N -0.619 122.272 122.820 0.119 0.000 1.902 130 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 130 A C 2.242 179.866 177.584 0.066 0.000 1.181 130 A CA 1.834 53.951 52.037 0.134 0.000 0.623 130 A CB -0.904 18.184 19.000 0.147 0.000 0.818 130 A HN 0.382 nan 8.150 nan 0.000 0.443 131 V N 1.081 121.017 119.914 0.036 0.000 2.307 131 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 131 V C 2.521 178.605 176.094 -0.016 0.000 1.045 131 V CA 2.123 64.418 62.300 -0.009 0.000 1.024 131 V CB -0.877 30.942 31.823 -0.006 0.000 0.651 131 V HN 0.764 nan 8.190 nan 0.000 0.449 132 N N 0.164 118.873 118.700 0.015 0.000 2.188 132 N HA -0.114 4.625 4.740 -0.002 0.000 0.184 132 N C 1.891 177.446 175.510 0.074 0.000 1.018 132 N CA 1.249 54.312 53.050 0.022 0.000 0.858 132 N CB -0.049 38.451 38.487 0.021 0.000 0.989 132 N HN 0.432 nan 8.380 nan 0.000 0.426 133 L N 0.846 122.157 121.223 0.146 0.000 2.131 133 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 133 L C 2.479 179.537 176.870 0.313 0.000 1.092 133 L CA 1.142 56.188 54.840 0.343 0.000 0.759 133 L CB -0.370 41.941 42.059 0.419 0.000 0.903 133 L HN 0.170 nan 8.230 nan 0.000 0.435 134 A N -0.511 122.303 122.820 -0.009 0.000 2.121 134 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 134 A C 1.309 178.723 177.584 -0.283 0.000 1.154 134 A CA 0.821 52.571 52.037 -0.478 0.000 0.679 134 A CB -0.260 18.227 19.000 -0.854 0.000 0.795 134 A HN 0.270 nan 8.150 nan 0.000 0.458 135 K N 1.710 122.069 120.400 -0.068 0.000 2.518 135 K HA 0.254 4.573 4.320 -0.002 0.000 0.244 135 K C -0.690 175.926 176.600 0.026 0.000 1.232 135 K CA 0.172 56.446 56.287 -0.022 0.000 1.189 135 K CB -0.025 32.454 32.500 -0.034 0.000 1.737 135 K HN 0.478 nan 8.250 nan 0.000 0.333 136 S N -1.050 114.724 115.700 0.124 0.000 2.537 136 S HA 0.272 4.741 4.470 -0.002 0.000 0.270 136 S C 0.564 175.314 174.600 0.251 0.000 1.142 136 S CA -1.161 57.139 58.200 0.167 0.000 0.870 136 S CB 2.078 65.498 63.200 0.366 0.000 1.112 136 S HN 0.498 nan 8.310 nan 0.000 0.466 137 R N 0.235 120.855 120.500 0.200 0.000 2.103 137 R HA -0.163 4.176 4.340 -0.002 0.000 0.242 137 R C 1.817 178.296 176.300 0.299 0.000 1.142 137 R CA 2.253 58.475 56.100 0.202 0.000 0.960 137 R CB -0.517 29.880 30.300 0.162 0.000 0.858 137 R HN 0.805 nan 8.270 nan 0.000 0.439 138 W N 0.734 122.163 121.300 0.216 0.000 2.290 138 W HA -0.340 4.320 4.660 -0.000 0.000 0.323 138 W C 1.944 178.598 176.519 0.226 0.000 1.260 138 W CA 2.157 59.650 57.345 0.247 0.000 1.266 138 W CB -1.091 28.597 29.460 0.379 0.000 1.149 138 W HN 0.242 nan 8.180 nan 0.000 0.482 139 Y N 1.440 121.761 120.300 0.035 0.000 2.200 139 Y HA -0.222 4.327 4.550 -0.001 0.000 0.290 139 Y C 2.228 178.046 175.900 -0.137 0.000 1.137 139 Y CA 2.722 60.663 58.100 -0.264 0.000 1.163 139 Y CB -0.983 37.431 38.460 -0.076 0.000 0.988 139 Y HN 0.046 nan 8.280 nan 0.000 0.518 140 N N -0.565 118.207 118.700 0.121 0.000 2.166 140 N HA -0.186 4.553 4.740 -0.002 0.000 0.186 140 N C 1.699 177.173 175.510 -0.059 0.000 1.019 140 N CA 1.447 54.514 53.050 0.028 0.000 0.856 140 N CB -0.099 38.450 38.487 0.104 0.000 0.993 140 N HN 0.343 nan 8.380 nan 0.000 0.426 141 Q N -0.405 119.383 119.800 -0.019 0.000 2.096 141 Q HA 0.028 4.367 4.340 -0.002 0.000 0.197 141 Q C 0.549 176.499 176.000 -0.084 0.000 0.964 141 Q CA 1.194 56.984 55.803 -0.022 0.000 0.838 141 Q CB -0.210 28.558 28.738 0.050 0.000 0.906 141 Q HN 0.455 nan 8.270 nan 0.000 0.444 142 T N -1.852 112.604 114.554 -0.163 0.000 3.504 142 T HA 0.294 4.643 4.350 -0.002 0.000 0.286 142 T C -2.310 172.163 174.700 -0.379 0.000 1.530 142 T CA -1.585 60.398 62.100 -0.196 0.000 1.652 142 T CB 1.298 70.108 68.868 -0.097 0.000 0.895 142 T HN -0.101 nan 8.240 nan 0.000 0.674 143 P HA -0.132 nan 4.420 nan 0.000 0.216 143 P C 1.295 178.305 177.300 -0.483 0.000 1.153 143 P CA 1.215 63.908 63.100 -0.677 0.000 0.858 143 P CB 0.191 31.541 31.700 -0.584 0.000 0.789 144 N N -0.301 118.224 118.700 -0.291 0.000 2.142 144 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 144 N C 2.019 177.421 175.510 -0.179 0.000 1.023 144 N CA 0.962 53.891 53.050 -0.201 0.000 0.852 144 N CB -0.699 37.704 38.487 -0.139 0.000 0.998 144 N HN 0.215 nan 8.380 nan 0.000 0.424 145 R N 1.021 121.427 120.500 -0.157 0.000 2.075 145 R HA 0.019 4.358 4.340 -0.002 0.000 0.232 145 R C 2.073 178.306 176.300 -0.112 0.000 1.126 145 R CA 1.299 57.356 56.100 -0.073 0.000 0.963 145 R CB -0.214 30.100 30.300 0.022 0.000 0.858 145 R HN 0.135 nan 8.270 nan 0.000 0.435 146 A N 1.495 124.079 122.820 -0.392 0.000 1.883 146 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 146 A C 2.036 179.487 177.584 -0.222 0.000 1.186 146 A CA 1.830 53.435 52.037 -0.721 0.000 0.624 146 A CB -0.442 17.777 19.000 -1.301 0.000 0.822 146 A HN 0.387 nan 8.150 nan 0.000 0.444 147 K N -0.775 119.542 120.400 -0.137 0.000 2.103 147 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 147 K C 2.339 178.941 176.600 0.002 0.000 1.048 147 K CA 1.465 57.761 56.287 0.015 0.000 0.930 147 K CB -0.189 32.298 32.500 -0.022 0.000 0.716 147 K HN 0.409 nan 8.250 nan 0.000 0.444 148 R N 0.321 120.781 120.500 -0.067 0.000 2.081 148 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 148 R C 2.299 178.638 176.300 0.065 0.000 1.131 148 R CA 1.302 57.324 56.100 -0.131 0.000 0.960 148 R CB -0.390 29.678 30.300 -0.387 0.000 0.856 148 R HN 0.026 nan 8.270 nan 0.000 0.436 149 V N 1.255 121.279 119.914 0.184 0.000 2.358 149 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 149 V C 2.241 178.476 176.094 0.235 0.000 1.047 149 V CA 1.564 64.014 62.300 0.250 0.000 1.035 149 V CB -0.336 31.751 31.823 0.440 0.000 0.658 149 V HN 0.262 nan 8.190 nan 0.000 0.452 150 I N -0.063 120.703 120.570 0.327 0.000 2.315 150 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 150 I C 2.505 178.762 176.117 0.232 0.000 1.117 150 I CA 1.683 63.206 61.300 0.372 0.000 1.404 150 I CB -0.501 37.683 38.000 0.307 0.000 1.071 150 I HN 0.286 nan 8.210 nan 0.000 0.419 151 T N -0.152 114.481 114.554 0.131 0.000 2.867 151 T HA -0.140 4.210 4.350 -0.002 0.000 0.268 151 T C 1.887 176.600 174.700 0.021 0.000 1.057 151 T CA 1.792 63.933 62.100 0.068 0.000 1.136 151 T CB -0.221 68.664 68.868 0.028 0.000 0.874 151 T HN 0.361 nan 8.240 nan 0.000 0.466 152 T N 1.357 115.911 114.554 0.001 0.000 2.746 152 T HA 0.009 4.358 4.350 -0.002 0.000 0.267 152 T C 1.556 176.128 174.700 -0.213 0.000 1.039 152 T CA 1.020 63.035 62.100 -0.142 0.000 1.142 152 T CB -0.466 68.302 68.868 -0.167 0.000 0.866 152 T HN 0.401 nan 8.240 nan 0.000 0.444 153 F N 0.824 120.726 119.950 -0.080 0.000 2.186 153 F HA 0.041 4.568 4.527 -0.001 0.000 0.299 153 F C 2.809 178.489 175.800 -0.198 0.000 1.090 153 F CA 0.642 58.569 58.000 -0.122 0.000 1.307 153 F CB -0.040 38.994 39.000 0.058 0.000 1.019 153 F HN -0.059 nan 8.300 nan 0.000 0.489 154 R N 0.023 120.592 120.500 0.115 0.000 2.075 154 R HA -0.141 4.199 4.340 -0.002 0.000 0.232 154 R C 2.194 178.430 176.300 -0.107 0.000 1.126 154 R CA 1.980 58.126 56.100 0.077 0.000 0.963 154 R CB -0.359 30.009 30.300 0.113 0.000 0.858 154 R HN 0.352 nan 8.270 nan 0.000 0.435 155 T N -4.813 109.648 114.554 -0.154 0.000 3.023 155 T HA 0.171 4.520 4.350 -0.002 0.000 0.249 155 T C 1.286 175.810 174.700 -0.293 0.000 1.050 155 T CA 0.631 62.622 62.100 -0.182 0.000 1.088 155 T CB 0.696 69.504 68.868 -0.099 0.000 0.946 155 T HN 0.351 nan 8.240 nan 0.000 0.480 156 G N 1.784 110.353 108.800 -0.385 0.000 2.153 156 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.252 156 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.252 156 G C 0.239 174.912 174.900 -0.379 0.000 0.994 156 G CA 0.841 45.679 45.100 -0.437 0.000 0.698 156 G HN 1.285 nan 8.290 nan 0.000 0.521 157 T N -4.548 109.813 114.554 -0.321 0.000 2.888 157 T HA 0.587 4.936 4.350 -0.002 0.000 0.288 157 T C 0.301 174.851 174.700 -0.250 0.000 1.063 157 T CA -0.554 61.391 62.100 -0.258 0.000 1.010 157 T CB 1.360 70.178 68.868 -0.083 0.000 1.214 157 T HN 0.317 nan 8.240 nan 0.000 0.533 158 W N 0.439 121.744 121.300 0.007 0.000 3.305 158 W HA 0.260 4.919 4.660 -0.001 0.000 0.392 158 W C 0.813 177.392 176.519 0.101 0.000 1.121 158 W CA -0.608 56.779 57.345 0.070 0.000 1.909 158 W CB 0.054 29.536 29.460 0.036 0.000 1.065 158 W HN 0.730 nan 8.180 nan 0.000 0.714 159 D N 0.852 121.376 120.400 0.206 0.000 2.158 159 D HA -0.214 4.425 4.640 -0.002 0.000 0.197 159 D C 2.214 178.577 176.300 0.106 0.000 0.995 159 D CA 1.688 55.770 54.000 0.136 0.000 0.846 159 D CB -0.514 40.325 40.800 0.064 0.000 0.941 159 D HN 0.216 nan 8.370 nan 0.000 0.456 160 A N -0.516 122.351 122.820 0.078 0.000 2.121 160 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 160 A C 1.313 178.759 177.584 -0.229 0.000 1.154 160 A CA 0.766 52.746 52.037 -0.096 0.000 0.679 160 A CB -0.551 18.342 19.000 -0.179 0.000 0.795 160 A HN 0.275 nan 8.150 nan 0.000 0.458 161 Y N -0.286 120.078 120.300 0.106 0.000 2.458 161 Y HA 0.240 4.789 4.550 -0.002 0.000 0.256 161 Y C 0.869 176.798 175.900 0.048 0.000 1.159 161 Y CA 0.052 58.204 58.100 0.087 0.000 1.261 161 Y CB 0.327 38.866 38.460 0.133 0.000 1.119 161 Y HN 0.156 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.153 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543