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 2c41_1_E DATA FIRST_RESID 5 DATA SEQUENCE TTLKEQVLTT LKREQANAVV MYLNYKKYHW LTYGPLFRDL HLLFEEQGSE DATA SEQUENCE VFAMIDELAE RSLMLDGQPV ADPADYLKVA TVTPSSGQLT VKQMIEEAIA DATA SEQUENCE NHELIITEMH QDAEIATEAG DIGTADLYTR LVQTHQKHRW FLKEFLAKGD DATA SEQUENCE GLVS 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.704 174.700 0.006 0.000 1.109 5 T CA 0.000 62.103 62.100 0.005 0.000 1.349 5 T CB 0.000 68.871 68.868 0.005 0.000 0.612 6 T N -0.005 114.553 114.554 0.006 0.000 2.777 6 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 6 T C 2.010 176.716 174.700 0.010 0.000 1.040 6 T CA 1.308 63.412 62.100 0.007 0.000 1.141 6 T CB -0.733 68.139 68.868 0.006 0.000 0.868 6 T HN 0.537 nan 8.240 nan 0.000 0.444 7 L N -0.007 121.223 121.223 0.012 0.000 2.201 7 L HA 0.066 4.406 4.340 -0.000 0.000 0.212 7 L C 2.949 179.830 176.870 0.019 0.000 1.105 7 L CA 1.001 55.851 54.840 0.016 0.000 0.775 7 L CB -0.439 41.630 42.059 0.016 0.000 0.913 7 L HN 0.196 nan 8.230 nan 0.000 0.440 8 K N 0.694 121.103 120.400 0.014 0.000 2.026 8 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 8 K C 2.057 178.666 176.600 0.015 0.000 1.048 8 K CA 1.547 57.842 56.287 0.014 0.000 0.929 8 K CB -0.080 32.425 32.500 0.008 0.000 0.713 8 K HN 0.474 nan 8.250 nan 0.000 0.439 9 E N -0.094 120.113 120.200 0.012 0.000 2.150 9 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 9 E C 2.032 178.642 176.600 0.018 0.000 0.985 9 E CA 0.830 57.237 56.400 0.012 0.000 0.814 9 E CB -0.274 29.431 29.700 0.008 0.000 0.752 9 E HN 0.373 nan 8.360 nan 0.000 0.466 10 Q N 1.089 120.901 119.800 0.020 0.000 2.096 10 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 10 Q C 2.400 178.423 176.000 0.039 0.000 0.982 10 Q CA 1.684 57.502 55.803 0.024 0.000 0.850 10 Q CB 0.057 28.808 28.738 0.022 0.000 0.901 10 Q HN 0.236 nan 8.270 nan 0.000 0.422 11 V N 1.140 121.081 119.914 0.045 0.000 2.332 11 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 11 V C 2.332 178.468 176.094 0.070 0.000 1.055 11 V CA 1.605 63.947 62.300 0.071 0.000 1.038 11 V CB -0.540 31.317 31.823 0.057 0.000 0.651 11 V HN 0.385 nan 8.190 nan 0.000 0.450 12 L N 0.498 121.746 121.223 0.042 0.000 2.083 12 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 12 L C 2.851 179.745 176.870 0.040 0.000 1.083 12 L CA 2.097 56.957 54.840 0.034 0.000 0.752 12 L CB -1.151 40.918 42.059 0.017 0.000 0.899 12 L HN 0.623 nan 8.230 nan 0.000 0.433 13 T N -3.342 111.234 114.554 0.036 0.000 2.788 13 T HA -0.215 4.134 4.350 -0.000 0.000 0.268 13 T C 1.942 176.670 174.700 0.048 0.000 1.044 13 T CA 1.755 63.875 62.100 0.032 0.000 1.139 13 T CB -0.845 68.036 68.868 0.021 0.000 0.867 13 T HN 0.502 nan 8.240 nan 0.000 0.454 14 T N 0.836 115.431 114.554 0.068 0.000 2.746 14 T HA 0.051 4.401 4.350 -0.000 0.000 0.267 14 T C 2.072 176.864 174.700 0.153 0.000 1.039 14 T CA 1.132 63.284 62.100 0.086 0.000 1.142 14 T CB -0.865 68.061 68.868 0.097 0.000 0.866 14 T HN 0.407 nan 8.240 nan 0.000 0.444 15 L N 0.414 121.740 121.223 0.172 0.000 2.093 15 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 15 L C 3.080 180.014 176.870 0.108 0.000 1.085 15 L CA 1.402 56.340 54.840 0.162 0.000 0.755 15 L CB -0.414 41.693 42.059 0.080 0.000 0.904 15 L HN 0.250 nan 8.230 nan 0.000 0.435 16 K N -0.177 120.267 120.400 0.073 0.000 2.026 16 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 16 K C 2.233 178.876 176.600 0.072 0.000 1.048 16 K CA 1.480 57.801 56.287 0.056 0.000 0.929 16 K CB -0.239 32.277 32.500 0.026 0.000 0.713 16 K HN 0.200 nan 8.250 nan 0.000 0.439 17 R N 1.380 121.918 120.500 0.063 0.000 2.073 17 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 17 R C 2.029 178.372 176.300 0.071 0.000 1.134 17 R CA 1.503 57.637 56.100 0.056 0.000 0.952 17 R CB 0.044 30.362 30.300 0.030 0.000 0.850 17 R HN 0.137 nan 8.270 nan 0.000 0.433 18 E N 0.536 120.789 120.200 0.089 0.000 2.077 18 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 18 E C 1.919 178.591 176.600 0.121 0.000 0.989 18 E CA 1.226 57.692 56.400 0.111 0.000 0.800 18 E CB -0.224 29.608 29.700 0.220 0.000 0.746 18 E HN 0.532 nan 8.360 nan 0.000 0.452 19 Q N 0.533 120.408 119.800 0.124 0.000 2.050 19 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 19 Q C 2.115 178.202 176.000 0.144 0.000 0.980 19 Q CA 1.619 57.492 55.803 0.116 0.000 0.840 19 Q CB -0.101 28.706 28.738 0.115 0.000 0.898 19 Q HN 0.186 nan 8.270 nan 0.000 0.424 20 A N 1.116 124.052 122.820 0.193 0.000 1.908 20 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 20 A C 1.736 179.398 177.584 0.129 0.000 1.181 20 A CA 1.788 53.983 52.037 0.263 0.000 0.627 20 A CB -0.930 18.216 19.000 0.243 0.000 0.818 20 A HN 0.635 nan 8.150 nan 0.000 0.445 21 N N -0.010 118.745 118.700 0.092 0.000 2.104 21 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 21 N C 1.977 177.530 175.510 0.071 0.000 1.024 21 N CA 1.047 54.133 53.050 0.060 0.000 0.853 21 N CB -0.254 38.255 38.487 0.036 0.000 1.008 21 N HN 0.523 nan 8.380 nan 0.000 0.424 22 A N 0.827 123.700 122.820 0.089 0.000 1.902 22 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 22 A C 2.427 180.054 177.584 0.071 0.000 1.181 22 A CA 1.157 53.258 52.037 0.107 0.000 0.623 22 A CB -0.751 18.293 19.000 0.074 0.000 0.818 22 A HN 0.096 nan 8.150 nan 0.000 0.443 23 V N -0.342 119.559 119.914 -0.021 0.000 2.261 23 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 23 V C 2.582 178.667 176.094 -0.016 0.000 1.047 23 V CA 2.084 64.320 62.300 -0.106 0.000 1.015 23 V CB -0.854 30.674 31.823 -0.493 0.000 0.642 23 V HN 0.374 nan 8.190 nan 0.000 0.446 24 V N -0.744 119.155 119.914 -0.024 0.000 2.343 24 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 24 V C 2.342 178.414 176.094 -0.038 0.000 1.051 24 V CA 2.377 64.662 62.300 -0.025 0.000 1.036 24 V CB -0.661 31.159 31.823 -0.006 0.000 0.654 24 V HN 0.531 nan 8.190 nan 0.000 0.451 25 M N -0.516 119.091 119.600 0.012 0.000 2.159 25 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 25 M C 2.042 178.383 176.300 0.068 0.000 1.063 25 M CA 1.888 57.190 55.300 0.003 0.000 1.110 25 M CB -0.768 31.888 32.600 0.093 0.000 1.374 25 M HN 0.472 nan 8.290 nan 0.000 0.411 26 Y N 0.121 120.443 120.300 0.037 0.000 2.145 26 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 26 Y C 1.733 177.590 175.900 -0.071 0.000 1.145 26 Y CA 1.989 60.124 58.100 0.059 0.000 1.148 26 Y CB -0.548 37.963 38.460 0.084 0.000 0.981 26 Y HN 0.241 nan 8.280 nan 0.000 0.507 27 L N 0.284 121.364 121.223 -0.238 0.000 2.083 27 L HA -0.272 4.068 4.340 -0.000 0.000 0.209 27 L C 2.158 178.736 176.870 -0.485 0.000 1.083 27 L CA 1.850 56.467 54.840 -0.371 0.000 0.752 27 L CB -0.778 41.199 42.059 -0.137 0.000 0.899 27 L HN 0.365 nan 8.230 nan 0.000 0.433 28 N N -0.940 117.483 118.700 -0.462 0.000 2.069 28 N HA -0.250 4.490 4.740 -0.000 0.000 0.191 28 N C 1.910 176.678 175.510 -1.237 0.000 1.031 28 N CA 1.290 53.875 53.050 -0.775 0.000 0.852 28 N CB -0.192 37.927 38.487 -0.614 0.000 1.018 28 N HN 0.183 nan 8.380 nan 0.000 0.423 29 Y N 1.654 121.474 120.300 -0.799 0.000 2.207 29 Y HA -0.142 4.408 4.550 -0.000 0.000 0.287 29 Y C 2.238 177.679 175.900 -0.765 0.000 1.156 29 Y CA 1.125 58.844 58.100 -0.635 0.000 1.182 29 Y CB -0.013 38.259 38.460 -0.313 0.000 0.979 29 Y HN -0.065 nan 8.280 nan 0.000 0.521 30 K N 0.424 120.325 120.400 -0.832 0.000 2.057 30 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 30 K C 2.074 177.938 176.600 -1.225 0.000 1.049 30 K CA 1.388 56.926 56.287 -1.249 0.000 0.931 30 K CB -0.582 31.000 32.500 -1.531 0.000 0.714 30 K HN 0.320 nan 8.250 nan 0.000 0.440 31 K N 0.253 120.179 120.400 -0.791 0.000 2.020 31 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 31 K C 2.120 178.574 176.600 -0.244 0.000 1.050 31 K CA 1.763 57.837 56.287 -0.355 0.000 0.929 31 K CB -0.247 32.033 32.500 -0.367 0.000 0.714 31 K HN 0.009 nan 8.250 nan 0.000 0.443 32 Y N -0.072 119.970 120.300 -0.430 0.000 2.145 32 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 32 Y C 2.536 178.209 175.900 -0.380 0.000 1.145 32 Y CA 1.592 59.275 58.100 -0.695 0.000 1.148 32 Y CB -1.500 35.987 38.460 -1.621 0.000 0.981 32 Y HN 0.397 nan 8.280 nan 0.000 0.507 33 H N -0.755 118.188 119.070 -0.212 0.000 2.289 33 H HA -0.231 4.325 4.556 -0.000 0.000 0.296 33 H C 1.690 177.179 175.328 0.269 0.000 1.091 33 H CA 2.507 58.547 56.048 -0.014 0.000 1.274 33 H CB -0.433 29.097 29.762 -0.387 0.000 1.364 33 H HN 0.228 nan 8.280 nan 0.000 0.490 34 W N -0.090 121.285 121.300 0.124 0.000 2.453 34 W HA 0.060 4.720 4.660 -0.000 0.000 0.289 34 W C 1.865 178.483 176.519 0.165 0.000 1.215 34 W CA 0.472 57.882 57.345 0.109 0.000 1.297 34 W CB -0.517 28.988 29.460 0.075 0.000 1.113 34 W HN 0.262 nan 8.180 nan 0.000 0.551 35 L N -0.364 121.085 121.223 0.378 0.000 2.640 35 L HA 0.129 4.469 4.340 -0.000 0.000 0.230 35 L C 1.174 178.286 176.870 0.403 0.000 1.123 35 L CA 0.179 55.212 54.840 0.322 0.000 0.900 35 L CB -0.556 41.651 42.059 0.246 0.000 1.146 35 L HN -0.316 nan 8.230 nan 0.000 0.484 36 T N 0.501 115.303 114.554 0.413 0.000 2.903 36 T HA 0.176 4.526 4.350 -0.000 0.000 0.314 36 T C -0.612 174.442 174.700 0.590 0.000 1.078 36 T CA 0.216 62.570 62.100 0.423 0.000 1.114 36 T CB 0.326 69.457 68.868 0.438 0.000 0.987 36 T HN 0.273 nan 8.240 nan 0.000 0.548 37 Y N -0.144 120.358 120.300 0.336 0.000 2.725 37 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 37 Y C -0.041 175.977 175.900 0.197 0.000 1.242 37 Y CA -0.618 57.621 58.100 0.232 0.000 1.059 37 Y CB 0.583 39.099 38.460 0.092 0.000 1.306 37 Y HN 1.118 nan 8.280 nan 0.000 0.454 38 G N 0.273 109.240 108.800 0.278 0.000 2.631 38 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.504 38 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.504 38 G C -2.563 172.423 174.900 0.143 0.000 1.306 38 G CA -0.523 44.676 45.100 0.165 0.000 0.897 38 G HN 0.662 nan 8.290 nan 0.000 0.520 39 P HA 0.095 nan 4.420 nan 0.000 0.228 39 P C 1.500 178.863 177.300 0.106 0.000 1.151 39 P CA 0.816 63.973 63.100 0.095 0.000 0.770 39 P CB -0.013 31.727 31.700 0.066 0.000 0.786 40 L N -2.875 118.410 121.223 0.103 0.000 2.685 40 L HA 0.183 4.523 4.340 -0.000 0.000 0.233 40 L C 1.737 178.664 176.870 0.095 0.000 1.173 40 L CA -0.255 54.639 54.840 0.091 0.000 0.961 40 L CB -0.656 41.450 42.059 0.078 0.000 1.217 40 L HN -0.098 nan 8.230 nan 0.000 0.478 41 F N 1.739 121.703 119.950 0.024 0.000 2.043 41 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 41 F C 2.762 178.598 175.800 0.059 0.000 1.121 41 F CA 1.965 59.986 58.000 0.034 0.000 1.199 41 F CB -0.112 38.899 39.000 0.019 0.000 0.968 41 F HN 0.019 nan 8.300 nan 0.000 0.478 42 R N 0.133 120.599 120.500 -0.056 0.000 2.083 42 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 42 R C 2.130 178.352 176.300 -0.129 0.000 1.137 42 R CA 2.158 58.182 56.100 -0.128 0.000 0.951 42 R CB -0.889 29.444 30.300 0.053 0.000 0.851 42 R HN 0.361 nan 8.270 nan 0.000 0.434 43 D N 0.197 120.559 120.400 -0.062 0.000 2.104 43 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 43 D C 2.003 178.213 176.300 -0.151 0.000 0.994 43 D CA 1.362 55.338 54.000 -0.041 0.000 0.830 43 D CB -0.062 40.767 40.800 0.048 0.000 0.959 43 D HN 0.278 nan 8.370 nan 0.000 0.452 44 L N -0.941 120.136 121.223 -0.243 0.000 2.109 44 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 44 L C 2.369 179.002 176.870 -0.394 0.000 1.086 44 L CA 0.814 55.352 54.840 -0.504 0.000 0.760 44 L CB -0.425 41.359 42.059 -0.458 0.000 0.910 44 L HN 0.191 nan 8.230 nan 0.000 0.437 45 H N 0.400 119.224 119.070 -0.411 0.000 2.319 45 H HA -0.197 4.359 4.556 -0.000 0.000 0.297 45 H C 2.127 177.446 175.328 -0.014 0.000 1.097 45 H CA 1.925 57.792 56.048 -0.301 0.000 1.285 45 H CB -0.056 29.186 29.762 -0.866 0.000 1.368 45 H HN 0.145 nan 8.280 nan 0.000 0.495 46 L N -0.802 120.352 121.223 -0.114 0.000 2.027 46 L HA -0.138 4.201 4.340 -0.000 0.000 0.206 46 L C 2.541 179.290 176.870 -0.200 0.000 1.074 46 L CA 1.080 55.842 54.840 -0.130 0.000 0.745 46 L CB -0.502 41.511 42.059 -0.077 0.000 0.898 46 L HN 0.294 nan 8.230 nan 0.000 0.433 47 L N -0.327 120.729 121.223 -0.278 0.000 1.990 47 L HA -0.262 4.077 4.340 -0.000 0.000 0.213 47 L C 2.352 179.005 176.870 -0.362 0.000 1.072 47 L CA 1.988 56.608 54.840 -0.366 0.000 0.755 47 L CB -0.540 41.196 42.059 -0.537 0.000 0.889 47 L HN 0.041 nan 8.230 nan 0.000 0.432 48 F N -0.580 119.282 119.950 -0.146 0.000 2.171 48 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 48 F C 2.548 178.132 175.800 -0.361 0.000 1.090 48 F CA 0.976 58.921 58.000 -0.091 0.000 1.293 48 F CB -0.280 38.789 39.000 0.114 0.000 1.013 48 F HN 0.207 nan 8.300 nan 0.000 0.486 49 E N 0.877 120.913 120.200 -0.272 0.000 2.072 49 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 49 E C 1.826 178.190 176.600 -0.394 0.000 0.985 49 E CA 1.464 57.544 56.400 -0.533 0.000 0.801 49 E CB -0.133 29.168 29.700 -0.665 0.000 0.750 49 E HN 0.400 nan 8.360 nan 0.000 0.452 50 E N -0.004 119.990 120.200 -0.342 0.000 2.031 50 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 50 E C 2.281 178.632 176.600 -0.415 0.000 0.994 50 E CA 1.414 57.626 56.400 -0.312 0.000 0.800 50 E CB -0.128 29.412 29.700 -0.268 0.000 0.752 50 E HN 0.369 nan 8.360 nan 0.000 0.447 51 Q N -0.078 119.333 119.800 -0.650 0.000 2.119 51 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 51 Q C 2.403 177.779 176.000 -1.040 0.000 0.972 51 Q CA 1.136 56.276 55.803 -1.104 0.000 0.847 51 Q CB -0.238 27.654 28.738 -1.409 0.000 0.903 51 Q HN 0.336 nan 8.270 nan 0.000 0.433 52 G N 1.548 109.716 108.800 -1.054 0.000 2.440 52 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 52 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 52 G C 1.662 176.551 174.900 -0.018 0.000 1.154 52 G CA 1.381 46.196 45.100 -0.476 0.000 0.767 52 G HN 0.491 nan 8.290 nan 0.000 0.552 53 S N 0.395 116.021 115.700 -0.124 0.000 2.402 53 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 53 S C 1.983 176.603 174.600 0.033 0.000 1.021 53 S CA 1.621 59.800 58.200 -0.035 0.000 0.974 53 S CB -0.281 62.846 63.200 -0.121 0.000 0.800 53 S HN 0.582 nan 8.310 nan 0.000 0.484 54 E N 0.744 120.933 120.200 -0.018 0.000 2.107 54 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 54 E C 2.158 178.805 176.600 0.079 0.000 0.982 54 E CA 1.170 57.596 56.400 0.044 0.000 0.809 54 E CB -0.280 29.487 29.700 0.111 0.000 0.756 54 E HN 0.430 nan 8.360 nan 0.000 0.459 55 V N 1.275 121.264 119.914 0.125 0.000 2.358 55 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 55 V C 2.022 178.177 176.094 0.100 0.000 1.047 55 V CA 1.655 64.053 62.300 0.164 0.000 1.035 55 V CB -0.549 31.462 31.823 0.312 0.000 0.658 55 V HN 0.242 nan 8.190 nan 0.000 0.452 56 F N 1.842 121.740 119.950 -0.087 0.000 2.091 56 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 56 F C 2.292 177.959 175.800 -0.223 0.000 1.103 56 F CA 1.818 59.599 58.000 -0.366 0.000 1.228 56 F CB -0.423 38.192 39.000 -0.641 0.000 0.984 56 F HN 0.089 nan 8.300 nan 0.000 0.477 57 A N 0.323 123.096 122.820 -0.080 0.000 2.070 57 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 57 A C 2.177 179.651 177.584 -0.183 0.000 1.159 57 A CA 1.769 53.726 52.037 -0.134 0.000 0.656 57 A CB -0.832 18.168 19.000 -0.000 0.000 0.800 57 A HN 0.579 nan 8.150 nan 0.000 0.453 58 M N -0.867 118.656 119.600 -0.130 0.000 2.394 58 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 58 M C 1.832 178.062 176.300 -0.116 0.000 1.073 58 M CA 0.944 56.201 55.300 -0.071 0.000 1.111 58 M CB -0.493 32.127 32.600 0.034 0.000 1.401 58 M HN 0.383 nan 8.290 nan 0.000 0.448 59 I N 0.680 121.108 120.570 -0.237 0.000 2.127 59 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 59 I C 2.085 178.088 176.117 -0.189 0.000 1.075 59 I CA 1.757 62.915 61.300 -0.237 0.000 1.334 59 I CB -0.472 37.277 38.000 -0.418 0.000 1.040 59 I HN 0.280 nan 8.210 nan 0.000 0.405 60 D N 0.442 120.690 120.400 -0.254 0.000 2.144 60 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 60 D C 2.124 178.360 176.300 -0.105 0.000 0.978 60 D CA 1.119 55.020 54.000 -0.165 0.000 0.833 60 D CB 0.096 40.791 40.800 -0.175 0.000 0.961 60 D HN 0.293 nan 8.370 nan 0.000 0.470 61 E N -0.270 119.867 120.200 -0.105 0.000 2.051 61 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 61 E C 2.302 178.859 176.600 -0.071 0.000 0.991 61 E CA 0.727 57.080 56.400 -0.079 0.000 0.799 61 E CB -0.081 29.576 29.700 -0.072 0.000 0.748 61 E HN 0.396 nan 8.360 nan 0.000 0.449 62 L N 0.404 121.594 121.223 -0.055 0.000 2.109 62 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 62 L C 2.557 179.415 176.870 -0.020 0.000 1.086 62 L CA 0.806 55.627 54.840 -0.031 0.000 0.760 62 L CB -0.353 41.722 42.059 0.027 0.000 0.910 62 L HN 0.101 nan 8.230 nan 0.000 0.437 63 A N -0.018 122.792 122.820 -0.018 0.000 1.873 63 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 63 A C 2.175 179.747 177.584 -0.020 0.000 1.186 63 A CA 1.514 53.548 52.037 -0.005 0.000 0.616 63 A CB -0.392 18.608 19.000 -0.000 0.000 0.823 63 A HN 0.423 nan 8.150 nan 0.000 0.442 64 E N -0.972 119.207 120.200 -0.035 0.000 2.208 64 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 64 E C 2.170 178.746 176.600 -0.040 0.000 0.988 64 E CA 0.795 57.174 56.400 -0.035 0.000 0.828 64 E CB -0.109 29.567 29.700 -0.040 0.000 0.763 64 E HN 0.443 nan 8.360 nan 0.000 0.478 65 R N 1.173 121.641 120.500 -0.053 0.000 2.091 65 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 65 R C 2.229 178.501 176.300 -0.047 0.000 1.136 65 R CA 1.673 57.734 56.100 -0.066 0.000 0.959 65 R CB -0.521 29.714 30.300 -0.107 0.000 0.856 65 R HN -0.061 nan 8.270 nan 0.000 0.437 66 S N 0.207 115.888 115.700 -0.031 0.000 2.370 66 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 66 S C 1.777 176.366 174.600 -0.018 0.000 1.033 66 S CA 1.475 59.664 58.200 -0.018 0.000 1.011 66 S CB -0.268 62.928 63.200 -0.006 0.000 0.852 66 S HN 0.275 nan 8.310 nan 0.000 0.457 67 L N 0.696 121.907 121.223 -0.019 0.000 2.083 67 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 67 L C 2.399 179.257 176.870 -0.019 0.000 1.083 67 L CA 1.092 55.922 54.840 -0.017 0.000 0.752 67 L CB -0.476 41.573 42.059 -0.017 0.000 0.899 67 L HN 0.323 nan 8.230 nan 0.000 0.433 68 M N -0.858 118.727 119.600 -0.025 0.000 2.460 68 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 68 M C 1.278 177.564 176.300 -0.023 0.000 1.071 68 M CA 1.246 56.530 55.300 -0.026 0.000 1.096 68 M CB 0.044 32.624 32.600 -0.034 0.000 1.408 68 M HN 0.230 nan 8.290 nan 0.000 0.463 69 L N -0.319 120.891 121.223 -0.022 0.000 2.741 69 L HA 0.115 4.455 4.340 -0.000 0.000 0.237 69 L C -0.297 176.566 176.870 -0.012 0.000 1.178 69 L CA -0.323 54.507 54.840 -0.017 0.000 0.973 69 L CB -0.034 42.014 42.059 -0.018 0.000 1.255 69 L HN 0.208 nan 8.230 nan 0.000 0.498 70 D N -0.058 120.334 120.400 -0.012 0.000 3.012 70 D HA -0.143 4.497 4.640 -0.000 0.000 0.222 70 D C 0.628 176.923 176.300 -0.008 0.000 1.167 70 D CA 1.174 55.169 54.000 -0.010 0.000 0.854 70 D CB -1.081 39.715 40.800 -0.008 0.000 1.107 70 D HN 0.526 nan 8.370 nan 0.000 0.421 71 G N -1.130 107.665 108.800 -0.009 0.000 2.971 71 G HA2 0.656 4.616 3.960 -0.000 0.000 0.235 71 G HA3 0.656 4.616 3.960 -0.000 0.000 0.235 71 G C -0.526 174.368 174.900 -0.009 0.000 1.351 71 G CA -0.429 44.667 45.100 -0.008 0.000 1.039 71 G HN -0.038 nan 8.290 nan 0.000 0.563 72 Q N 0.255 120.049 119.800 -0.010 0.000 2.375 72 Q HA 0.373 4.713 4.340 -0.000 0.000 0.271 72 Q C -2.538 173.455 176.000 -0.013 0.000 1.074 72 Q CA -1.544 54.251 55.803 -0.013 0.000 0.808 72 Q CB 2.958 31.686 28.738 -0.017 0.000 1.327 72 Q HN 0.383 nan 8.270 nan 0.000 0.441 73 P HA 0.152 nan 4.420 nan 0.000 0.276 73 P C -0.145 177.136 177.300 -0.031 0.000 1.261 73 P CA -0.449 62.648 63.100 -0.006 0.000 0.800 73 P CB 0.710 32.415 31.700 0.007 0.000 1.066 74 V N 0.365 120.253 119.914 -0.042 0.000 2.673 74 V HA 0.222 4.341 4.120 -0.000 0.000 0.303 74 V C 1.401 177.387 176.094 -0.180 0.000 1.046 74 V CA 1.431 63.636 62.300 -0.158 0.000 1.126 74 V CB -0.136 31.554 31.823 -0.221 0.000 0.934 74 V HN 0.900 nan 8.190 nan 0.000 0.487 75 A N 2.848 125.521 122.820 -0.246 0.000 1.857 75 A HA 0.260 4.580 4.320 -0.000 0.000 0.198 75 A C 0.460 177.953 177.584 -0.151 0.000 1.775 75 A CA -0.212 51.746 52.037 -0.132 0.000 1.281 75 A CB 0.069 19.042 19.000 -0.046 0.000 1.355 75 A HN 0.667 nan 8.150 nan 0.000 0.417 76 D N 1.853 122.139 120.400 -0.190 0.000 2.401 76 D HA 0.303 4.943 4.640 -0.000 0.000 0.254 76 D C -1.741 174.460 176.300 -0.165 0.000 1.192 76 D CA -1.333 52.593 54.000 -0.123 0.000 0.885 76 D CB 1.061 41.803 40.800 -0.097 0.000 1.147 76 D HN 0.057 nan 8.370 nan 0.000 0.478 77 P HA -0.183 nan 4.420 nan 0.000 0.217 77 P C 1.015 178.394 177.300 0.131 0.000 1.148 77 P CA 1.269 64.484 63.100 0.190 0.000 0.828 77 P CB 0.254 32.065 31.700 0.185 0.000 0.783 78 A N -0.577 122.263 122.820 0.033 0.000 2.121 78 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 78 A C 1.753 179.332 177.584 -0.009 0.000 1.154 78 A CA 1.709 53.760 52.037 0.024 0.000 0.679 78 A CB -1.026 17.979 19.000 0.008 0.000 0.795 78 A HN 0.093 nan 8.150 nan 0.000 0.458 79 D N -1.708 118.630 120.400 -0.103 0.000 2.289 79 D HA -0.014 4.626 4.640 -0.000 0.000 0.207 79 D C 1.327 177.563 176.300 -0.108 0.000 0.966 79 D CA 0.681 54.596 54.000 -0.141 0.000 0.868 79 D CB -0.300 40.366 40.800 -0.224 0.000 0.943 79 D HN 0.529 nan 8.370 nan 0.000 0.514 80 Y N 0.548 120.858 120.300 0.017 0.000 2.114 80 Y HA -0.157 4.393 4.550 -0.000 0.000 0.282 80 Y C 2.053 177.963 175.900 0.017 0.000 1.165 80 Y CA 0.775 58.887 58.100 0.020 0.000 1.148 80 Y CB -0.474 38.003 38.460 0.027 0.000 0.972 80 Y HN -0.027 nan 8.280 nan 0.000 0.504 81 L N -0.139 121.186 121.223 0.171 0.000 2.478 81 L HA -0.075 4.265 4.340 -0.000 0.000 0.223 81 L C 1.834 178.740 176.870 0.059 0.000 1.140 81 L CA 1.272 56.171 54.840 0.098 0.000 0.842 81 L CB -0.677 41.428 42.059 0.077 0.000 0.953 81 L HN 0.137 nan 8.230 nan 0.000 0.452 82 K N -1.412 119.015 120.400 0.045 0.000 2.243 82 K HA 0.057 4.377 4.320 -0.000 0.000 0.201 82 K C 1.764 178.376 176.600 0.020 0.000 1.051 82 K CA 0.678 56.977 56.287 0.021 0.000 0.970 82 K CB 0.234 32.735 32.500 0.002 0.000 0.755 82 K HN 0.141 nan 8.250 nan 0.000 0.465 83 V N 0.903 120.836 119.914 0.031 0.000 2.922 83 V HA 0.137 4.256 4.120 -0.000 0.000 0.242 83 V C 0.808 176.930 176.094 0.048 0.000 1.094 83 V CA 0.150 62.468 62.300 0.030 0.000 1.106 83 V CB 0.307 32.141 31.823 0.018 0.000 0.799 83 V HN 0.167 nan 8.190 nan 0.000 0.474 84 A N 1.136 123.999 122.820 0.071 0.000 2.498 84 A HA 0.321 4.641 4.320 -0.000 0.000 0.239 84 A C 1.392 178.997 177.584 0.035 0.000 1.068 84 A CA 0.811 52.886 52.037 0.063 0.000 0.766 84 A CB 0.141 19.187 19.000 0.078 0.000 1.003 84 A HN 0.539 nan 8.150 nan 0.000 0.497 85 T N -0.352 114.216 114.554 0.022 0.000 3.014 85 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 85 T C 0.743 175.446 174.700 0.004 0.000 1.060 85 T CA 0.533 62.639 62.100 0.010 0.000 1.040 85 T CB -1.189 67.680 68.868 0.002 0.000 0.971 85 T HN 1.263 nan 8.240 nan 0.000 0.497 86 V N 1.677 121.592 119.914 0.001 0.000 2.872 86 V HA 0.345 4.465 4.120 -0.000 0.000 0.307 86 V C 0.099 176.189 176.094 -0.007 0.000 1.072 86 V CA -0.603 61.692 62.300 -0.010 0.000 1.148 86 V CB -0.021 31.790 31.823 -0.020 0.000 0.954 86 V HN 0.264 nan 8.190 nan 0.000 0.490 87 T N 6.978 121.525 114.554 -0.011 0.000 2.761 87 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 87 T C -2.199 172.491 174.700 -0.017 0.000 0.934 87 T CA -0.399 61.697 62.100 -0.007 0.000 1.091 87 T CB 0.679 69.546 68.868 -0.002 0.000 0.896 87 T HN 0.848 nan 8.240 nan 0.000 0.515 88 P HA 0.155 nan 4.420 nan 0.000 0.276 88 P C -0.070 177.215 177.300 -0.025 0.000 1.230 88 P CA -0.372 62.711 63.100 -0.028 0.000 0.776 88 P CB 0.724 32.418 31.700 -0.011 0.000 0.888 89 S N 2.100 117.770 115.700 -0.051 0.000 2.562 89 S HA 0.257 4.727 4.470 -0.000 0.000 0.281 89 S C 0.084 174.681 174.600 -0.005 0.000 1.333 89 S CA 0.070 58.259 58.200 -0.018 0.000 1.052 89 S CB -0.386 62.788 63.200 -0.045 0.000 0.884 89 S HN 0.509 nan 8.310 nan 0.000 0.506 90 S N 2.918 118.628 115.700 0.018 0.000 2.614 90 S HA 0.703 5.173 4.470 -0.000 0.000 0.288 90 S C -0.091 174.525 174.600 0.027 0.000 1.137 90 S CA 0.417 58.628 58.200 0.018 0.000 0.992 90 S CB 0.449 63.657 63.200 0.014 0.000 1.026 90 S HN 1.755 nan 8.310 nan 0.000 0.486 91 G N 3.787 112.603 108.800 0.027 0.000 2.828 91 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.463 91 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.463 91 G C -1.161 173.762 174.900 0.039 0.000 1.394 91 G CA -0.806 44.311 45.100 0.028 0.000 0.862 91 G HN 0.769 nan 8.290 nan 0.000 0.540 92 Q N -0.451 119.369 119.800 0.034 0.000 2.313 92 Q HA 0.525 4.865 4.340 -0.000 0.000 0.266 92 Q C 0.409 176.443 176.000 0.057 0.000 0.989 92 Q CA 0.401 56.229 55.803 0.041 0.000 0.890 92 Q CB 1.062 29.811 28.738 0.018 0.000 1.200 92 Q HN 0.503 nan 8.270 nan 0.000 0.396 93 L N 1.346 122.622 121.223 0.089 0.000 2.370 93 L HA 0.430 4.770 4.340 -0.000 0.000 0.266 93 L C 0.617 177.588 176.870 0.167 0.000 1.002 93 L CA -0.988 53.908 54.840 0.094 0.000 0.818 93 L CB 2.094 44.195 42.059 0.070 0.000 1.325 93 L HN 0.626 nan 8.230 nan 0.000 0.418 94 T N -1.636 113.009 114.554 0.150 0.000 2.813 94 T HA 0.202 4.551 4.350 -0.000 0.000 0.297 94 T C 1.260 176.004 174.700 0.073 0.000 1.036 94 T CA -0.752 61.478 62.100 0.217 0.000 1.044 94 T CB 1.287 70.242 68.868 0.145 0.000 0.993 94 T HN 0.257 nan 8.240 nan 0.000 0.535 95 V N 1.597 121.466 119.914 -0.076 0.000 2.332 95 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 95 V C 2.850 178.896 176.094 -0.081 0.000 1.055 95 V CA 2.289 64.505 62.300 -0.140 0.000 1.038 95 V CB -1.055 30.606 31.823 -0.271 0.000 0.651 95 V HN 1.042 nan 8.190 nan 0.000 0.450 96 K N -0.072 120.298 120.400 -0.049 0.000 2.044 96 K HA -0.285 4.035 4.320 -0.000 0.000 0.210 96 K C 2.258 178.833 176.600 -0.042 0.000 1.049 96 K CA 2.075 58.349 56.287 -0.022 0.000 0.927 96 K CB -0.192 32.311 32.500 0.005 0.000 0.713 96 K HN 0.553 nan 8.250 nan 0.000 0.443 97 Q N -0.135 119.641 119.800 -0.039 0.000 2.124 97 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 97 Q C 2.234 178.145 176.000 -0.148 0.000 0.977 97 Q CA 1.829 57.600 55.803 -0.054 0.000 0.850 97 Q CB -0.097 28.633 28.738 -0.013 0.000 0.901 97 Q HN 0.407 nan 8.270 nan 0.000 0.429 98 M N 0.103 119.557 119.600 -0.244 0.000 2.080 98 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 98 M C 2.143 178.030 176.300 -0.689 0.000 1.068 98 M CA 1.570 56.479 55.300 -0.652 0.000 1.109 98 M CB -0.336 31.815 32.600 -0.749 0.000 1.342 98 M HN 0.223 nan 8.290 nan 0.000 0.405 99 I N -0.146 120.235 120.570 -0.314 0.000 2.179 99 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 99 I C 2.210 178.277 176.117 -0.083 0.000 1.088 99 I CA 1.436 62.656 61.300 -0.134 0.000 1.357 99 I CB -0.468 37.516 38.000 -0.027 0.000 1.051 99 I HN 0.337 nan 8.210 nan 0.000 0.409 100 E N 0.529 120.687 120.200 -0.070 0.000 2.085 100 E HA -0.297 4.052 4.350 -0.000 0.000 0.194 100 E C 2.079 178.659 176.600 -0.034 0.000 0.994 100 E CA 1.468 57.854 56.400 -0.025 0.000 0.801 100 E CB -0.128 29.564 29.700 -0.015 0.000 0.743 100 E HN 0.465 nan 8.360 nan 0.000 0.453 101 E N 0.572 120.718 120.200 -0.090 0.000 2.051 101 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 101 E C 2.072 178.641 176.600 -0.052 0.000 0.991 101 E CA 1.031 57.393 56.400 -0.064 0.000 0.799 101 E CB -0.082 29.577 29.700 -0.068 0.000 0.748 101 E HN 0.231 nan 8.360 nan 0.000 0.449 102 A N 1.015 123.758 122.820 -0.128 0.000 1.883 102 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 102 A C 2.176 179.828 177.584 0.114 0.000 1.186 102 A CA 1.611 53.608 52.037 -0.067 0.000 0.624 102 A CB -0.729 18.205 19.000 -0.111 0.000 0.822 102 A HN 0.351 nan 8.150 nan 0.000 0.444 103 I N -0.269 120.388 120.570 0.145 0.000 2.163 103 I HA -0.304 3.865 4.170 -0.000 0.000 0.243 103 I C 3.003 179.215 176.117 0.159 0.000 1.085 103 I CA 1.139 62.563 61.300 0.207 0.000 1.347 103 I CB -0.395 37.693 38.000 0.147 0.000 1.044 103 I HN 0.364 nan 8.210 nan 0.000 0.408 104 A N 0.819 123.688 122.820 0.083 0.000 1.883 104 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 104 A C 2.054 179.668 177.584 0.050 0.000 1.186 104 A CA 2.488 54.560 52.037 0.057 0.000 0.624 104 A CB -1.143 17.875 19.000 0.029 0.000 0.822 104 A HN 0.524 nan 8.150 nan 0.000 0.444 105 N N -1.721 116.992 118.700 0.021 0.000 2.142 105 N HA -0.143 4.596 4.740 -0.000 0.000 0.186 105 N C 1.666 177.175 175.510 -0.002 0.000 1.023 105 N CA 1.212 54.247 53.050 -0.024 0.000 0.852 105 N CB -0.292 38.141 38.487 -0.089 0.000 0.998 105 N HN 0.720 nan 8.380 nan 0.000 0.424 106 H N 0.581 119.716 119.070 0.109 0.000 2.352 106 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 106 H C 1.747 177.124 175.328 0.081 0.000 1.097 106 H CA 1.257 57.403 56.048 0.162 0.000 1.311 106 H CB 0.192 30.120 29.762 0.277 0.000 1.377 106 H HN 0.305 nan 8.280 nan 0.000 0.504 107 E N 0.085 120.403 120.200 0.196 0.000 2.077 107 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 107 E C 2.087 178.721 176.600 0.057 0.000 0.989 107 E CA 0.844 57.313 56.400 0.115 0.000 0.800 107 E CB -0.046 29.710 29.700 0.093 0.000 0.746 107 E HN 0.266 nan 8.360 nan 0.000 0.452 108 L N 1.166 122.410 121.223 0.036 0.000 1.989 108 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 108 L C 2.098 178.955 176.870 -0.023 0.000 1.071 108 L CA 1.610 56.452 54.840 0.003 0.000 0.749 108 L CB -0.232 41.823 42.059 -0.005 0.000 0.890 108 L HN 0.104 nan 8.230 nan 0.000 0.431 109 I N -0.764 119.774 120.570 -0.054 0.000 2.226 109 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 109 I C 2.398 178.447 176.117 -0.114 0.000 1.100 109 I CA 1.646 62.857 61.300 -0.149 0.000 1.374 109 I CB -0.323 37.463 38.000 -0.356 0.000 1.057 109 I HN 0.265 nan 8.210 nan 0.000 0.413 110 I N 0.265 120.822 120.570 -0.022 0.000 2.163 110 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 110 I C 2.574 178.794 176.117 0.171 0.000 1.085 110 I CA 1.647 63.013 61.300 0.110 0.000 1.347 110 I CB -0.669 37.425 38.000 0.156 0.000 1.044 110 I HN 0.232 nan 8.210 nan 0.000 0.408 111 T N 0.165 114.753 114.554 0.058 0.000 2.652 111 T HA -0.220 4.129 4.350 -0.000 0.000 0.267 111 T C 1.779 176.494 174.700 0.026 0.000 1.039 111 T CA 1.627 63.741 62.100 0.023 0.000 1.153 111 T CB -0.328 68.535 68.868 -0.009 0.000 0.863 111 T HN 0.417 nan 8.240 nan 0.000 0.428 112 E N 0.556 120.741 120.200 -0.025 0.000 2.077 112 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 112 E C 2.281 178.778 176.600 -0.172 0.000 0.989 112 E CA 1.013 57.361 56.400 -0.086 0.000 0.800 112 E CB -0.222 29.419 29.700 -0.098 0.000 0.746 112 E HN 0.481 nan 8.360 nan 0.000 0.452 113 M N -0.277 119.223 119.600 -0.167 0.000 2.159 113 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 113 M C 1.946 178.101 176.300 -0.242 0.000 1.063 113 M CA 1.385 56.501 55.300 -0.307 0.000 1.110 113 M CB -0.285 32.221 32.600 -0.156 0.000 1.374 113 M HN 0.181 nan 8.290 nan 0.000 0.411 114 H N -0.080 118.925 119.070 -0.109 0.000 2.326 114 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 114 H C 2.129 177.414 175.328 -0.071 0.000 1.081 114 H CA 1.671 57.684 56.048 -0.058 0.000 1.334 114 H CB -0.117 29.627 29.762 -0.030 0.000 1.385 114 H HN 0.413 nan 8.280 nan 0.000 0.504 115 Q N 0.087 119.903 119.800 0.027 0.000 2.084 115 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 115 Q C 1.430 177.388 176.000 -0.070 0.000 0.978 115 Q CA 1.508 57.299 55.803 -0.020 0.000 0.844 115 Q CB 0.121 28.839 28.738 -0.032 0.000 0.898 115 Q HN 0.534 nan 8.270 nan 0.000 0.426 116 D N 0.271 120.555 120.400 -0.195 0.000 2.183 116 D HA -0.058 4.582 4.640 -0.000 0.000 0.203 116 D C 1.754 178.009 176.300 -0.076 0.000 0.969 116 D CA 1.098 54.941 54.000 -0.262 0.000 0.842 116 D CB -0.181 40.174 40.800 -0.741 0.000 0.957 116 D HN 0.247 nan 8.370 nan 0.000 0.484 117 A N 1.022 123.804 122.820 -0.062 0.000 1.902 117 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 117 A C 2.121 179.749 177.584 0.075 0.000 1.181 117 A CA 1.741 53.850 52.037 0.121 0.000 0.623 117 A CB -0.581 18.446 19.000 0.046 0.000 0.818 117 A HN 0.251 nan 8.150 nan 0.000 0.443 118 E N -0.218 120.002 120.200 0.035 0.000 2.077 118 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 118 E C 1.871 178.493 176.600 0.036 0.000 0.989 118 E CA 1.305 57.726 56.400 0.034 0.000 0.800 118 E CB -0.236 29.481 29.700 0.029 0.000 0.746 118 E HN 0.675 nan 8.360 nan 0.000 0.452 119 I N 0.984 121.575 120.570 0.035 0.000 2.163 119 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 119 I C 2.606 178.757 176.117 0.058 0.000 1.085 119 I CA 1.197 62.521 61.300 0.040 0.000 1.347 119 I CB -0.383 37.639 38.000 0.036 0.000 1.044 119 I HN 0.183 nan 8.210 nan 0.000 0.408 120 A N 0.192 123.068 122.820 0.093 0.000 1.902 120 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 120 A C 2.392 180.008 177.584 0.052 0.000 1.181 120 A CA 2.509 54.599 52.037 0.088 0.000 0.623 120 A CB -1.141 17.938 19.000 0.131 0.000 0.818 120 A HN 0.398 nan 8.150 nan 0.000 0.443 121 T N 0.038 114.623 114.554 0.051 0.000 2.708 121 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 121 T C 1.744 176.459 174.700 0.025 0.000 1.037 121 T CA 1.726 63.846 62.100 0.033 0.000 1.146 121 T CB -0.317 68.571 68.868 0.032 0.000 0.865 121 T HN 0.673 nan 8.240 nan 0.000 0.435 122 E N 1.086 121.302 120.200 0.027 0.000 2.118 122 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 122 E C 2.292 178.903 176.600 0.018 0.000 0.992 122 E CA 1.099 57.511 56.400 0.020 0.000 0.804 122 E CB -0.184 29.528 29.700 0.020 0.000 0.741 122 E HN 0.476 nan 8.360 nan 0.000 0.458 123 A N 0.069 122.903 122.820 0.022 0.000 2.206 123 A HA 0.194 4.514 4.320 -0.000 0.000 0.211 123 A C 1.815 179.407 177.584 0.013 0.000 1.158 123 A CA 0.884 52.931 52.037 0.018 0.000 0.761 123 A CB -0.353 18.661 19.000 0.023 0.000 0.801 123 A HN 0.357 nan 8.150 nan 0.000 0.473 124 G N -0.404 108.404 108.800 0.013 0.000 2.148 124 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 124 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 124 G C 0.055 174.958 174.900 0.005 0.000 0.981 124 G CA 0.405 45.510 45.100 0.008 0.000 0.670 124 G HN 0.562 nan 8.290 nan 0.000 0.528 125 D N 1.035 121.439 120.400 0.007 0.000 2.558 125 D HA 0.315 4.955 4.640 -0.000 0.000 0.221 125 D C 2.165 178.462 176.300 -0.005 0.000 1.143 125 D CA -0.182 53.817 54.000 -0.001 0.000 1.010 125 D CB -0.638 40.163 40.800 0.002 0.000 1.068 125 D HN 0.559 nan 8.370 nan 0.000 0.511 126 I N -0.231 120.334 120.570 -0.008 0.000 2.361 126 I HA 0.012 4.182 4.170 -0.000 0.000 0.251 126 I C 1.888 177.990 176.117 -0.025 0.000 1.133 126 I CA 0.920 62.214 61.300 -0.010 0.000 1.413 126 I CB -0.320 37.675 38.000 -0.008 0.000 1.073 126 I HN 0.204 nan 8.210 nan 0.000 0.424 127 G N 1.268 110.046 108.800 -0.037 0.000 2.421 127 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.216 127 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.216 127 G C 1.561 176.403 174.900 -0.097 0.000 1.171 127 G CA 1.455 46.520 45.100 -0.058 0.000 0.775 127 G HN 0.419 nan 8.290 nan 0.000 0.543 128 T N 1.658 116.145 114.554 -0.112 0.000 2.777 128 T HA 0.078 4.428 4.350 -0.000 0.000 0.266 128 T C 2.817 177.397 174.700 -0.201 0.000 1.040 128 T CA 1.366 63.334 62.100 -0.220 0.000 1.141 128 T CB -0.354 68.410 68.868 -0.173 0.000 0.868 128 T HN 0.365 nan 8.240 nan 0.000 0.444 129 A N 1.735 124.535 122.820 -0.033 0.000 1.908 129 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 129 A C 2.082 179.678 177.584 0.019 0.000 1.181 129 A CA 2.249 54.319 52.037 0.055 0.000 0.627 129 A CB -0.922 18.105 19.000 0.045 0.000 0.818 129 A HN 0.553 nan 8.150 nan 0.000 0.445 130 D N -0.870 119.513 120.400 -0.027 0.000 2.117 130 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 130 D C 1.783 178.055 176.300 -0.046 0.000 0.987 130 D CA 1.313 55.295 54.000 -0.029 0.000 0.829 130 D CB -0.179 40.600 40.800 -0.035 0.000 0.961 130 D HN 0.240 nan 8.370 nan 0.000 0.460 131 L N -0.161 120.993 121.223 -0.114 0.000 1.989 131 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 131 L C 1.978 178.804 176.870 -0.075 0.000 1.071 131 L CA 1.804 56.554 54.840 -0.150 0.000 0.749 131 L CB -1.202 40.687 42.059 -0.282 0.000 0.890 131 L HN 0.279 nan 8.230 nan 0.000 0.431 132 Y N -0.735 119.551 120.300 -0.023 0.000 2.207 132 Y HA -0.272 4.278 4.550 -0.000 0.000 0.287 132 Y C 2.475 178.337 175.900 -0.062 0.000 1.156 132 Y CA 1.349 59.428 58.100 -0.035 0.000 1.182 132 Y CB -0.599 37.834 38.460 -0.046 0.000 0.979 132 Y HN 0.241 nan 8.280 nan 0.000 0.521 133 T N -0.295 114.311 114.554 0.086 0.000 2.821 133 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 133 T C 1.839 176.542 174.700 0.005 0.000 1.046 133 T CA 1.369 63.470 62.100 0.002 0.000 1.139 133 T CB -0.205 68.660 68.868 -0.005 0.000 0.871 133 T HN 0.306 nan 8.240 nan 0.000 0.454 134 R N 0.627 121.136 120.500 0.014 0.000 2.057 134 R HA 0.074 4.414 4.340 -0.000 0.000 0.229 134 R C 2.341 178.656 176.300 0.026 0.000 1.136 134 R CA 1.062 57.167 56.100 0.009 0.000 0.952 134 R CB -0.378 29.919 30.300 -0.005 0.000 0.848 134 R HN 0.322 nan 8.270 nan 0.000 0.430 135 L N 0.356 121.614 121.223 0.060 0.000 2.083 135 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 135 L C 2.513 179.480 176.870 0.163 0.000 1.083 135 L CA 0.789 55.691 54.840 0.103 0.000 0.752 135 L CB -0.486 41.672 42.059 0.164 0.000 0.899 135 L HN 0.172 nan 8.230 nan 0.000 0.433 136 V N -0.037 119.961 119.914 0.141 0.000 2.490 136 V HA -0.314 3.805 4.120 -0.000 0.000 0.250 136 V C 2.422 178.592 176.094 0.127 0.000 1.061 136 V CA 1.800 64.189 62.300 0.148 0.000 1.064 136 V CB -0.179 31.644 31.823 0.001 0.000 0.670 136 V HN 0.549 nan 8.190 nan 0.000 0.461 137 Q N -0.999 118.837 119.800 0.059 0.000 2.124 137 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 137 Q C 2.203 178.189 176.000 -0.024 0.000 0.977 137 Q CA 2.086 57.909 55.803 0.034 0.000 0.850 137 Q CB -0.307 28.441 28.738 0.017 0.000 0.901 137 Q HN 0.629 nan 8.270 nan 0.000 0.429 138 T N -0.260 114.235 114.554 -0.098 0.000 2.777 138 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 138 T C 1.313 175.669 174.700 -0.573 0.000 1.040 138 T CA 1.486 63.383 62.100 -0.337 0.000 1.141 138 T CB -0.296 68.366 68.868 -0.343 0.000 0.868 138 T HN 0.402 nan 8.240 nan 0.000 0.444 139 H N 1.061 120.001 119.070 -0.216 0.000 2.387 139 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 139 H C 2.615 177.884 175.328 -0.098 0.000 1.099 139 H CA 1.433 57.423 56.048 -0.097 0.000 1.315 139 H CB -0.021 29.837 29.762 0.160 0.000 1.380 139 H HN 0.402 nan 8.280 nan 0.000 0.513 140 Q N 0.196 120.057 119.800 0.103 0.000 2.119 140 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 140 Q C 2.197 178.302 176.000 0.174 0.000 0.972 140 Q CA 1.119 57.002 55.803 0.133 0.000 0.847 140 Q CB 0.084 28.901 28.738 0.132 0.000 0.903 140 Q HN 0.382 nan 8.270 nan 0.000 0.433 141 K N 0.342 120.811 120.400 0.114 0.000 2.026 141 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 141 K C 1.680 178.441 176.600 0.268 0.000 1.048 141 K CA 1.499 57.954 56.287 0.279 0.000 0.929 141 K CB -0.082 32.489 32.500 0.119 0.000 0.713 141 K HN 0.405 nan 8.250 nan 0.000 0.439 142 H N -0.532 118.499 119.070 -0.066 0.000 2.352 142 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 142 H C 2.422 177.704 175.328 -0.076 0.000 1.097 142 H CA 1.389 57.323 56.048 -0.191 0.000 1.311 142 H CB 0.013 29.517 29.762 -0.430 0.000 1.377 142 H HN 0.211 nan 8.280 nan 0.000 0.504 143 R N 0.606 121.123 120.500 0.029 0.000 2.083 143 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 143 R C 2.282 178.754 176.300 0.287 0.000 1.137 143 R CA 1.875 58.068 56.100 0.155 0.000 0.951 143 R CB -0.435 29.967 30.300 0.170 0.000 0.851 143 R HN 0.439 nan 8.270 nan 0.000 0.434 144 W N 0.927 122.328 121.300 0.169 0.000 2.333 144 W HA -0.204 4.456 4.660 -0.000 0.000 0.316 144 W C 1.562 178.213 176.519 0.219 0.000 1.215 144 W CA 1.317 58.764 57.345 0.169 0.000 1.278 144 W CB -0.982 28.571 29.460 0.155 0.000 1.154 144 W HN 0.060 nan 8.180 nan 0.000 0.486 145 F N 0.687 120.433 119.950 -0.341 0.000 2.091 145 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 145 F C 2.500 178.292 175.800 -0.014 0.000 1.103 145 F CA 2.369 60.122 58.000 -0.412 0.000 1.228 145 F CB -1.267 37.587 39.000 -0.243 0.000 0.984 145 F HN -0.135 nan 8.300 nan 0.000 0.477 146 L N -0.512 120.878 121.223 0.278 0.000 2.046 146 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 146 L C 2.358 179.368 176.870 0.233 0.000 1.077 146 L CA 1.471 56.465 54.840 0.257 0.000 0.747 146 L CB -0.641 41.555 42.059 0.228 0.000 0.896 146 L HN 0.044 nan 8.230 nan 0.000 0.432 147 K N -0.368 120.145 120.400 0.189 0.000 2.103 147 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 147 K C 2.071 178.739 176.600 0.114 0.000 1.048 147 K CA 1.138 57.519 56.287 0.157 0.000 0.930 147 K CB -0.054 32.554 32.500 0.180 0.000 0.716 147 K HN 0.220 nan 8.250 nan 0.000 0.444 148 E N 0.258 120.485 120.200 0.046 0.000 2.110 148 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 148 E C 1.824 178.354 176.600 -0.117 0.000 0.988 148 E CA 1.164 57.513 56.400 -0.085 0.000 0.804 148 E CB -0.264 29.255 29.700 -0.303 0.000 0.745 148 E HN 0.307 nan 8.360 nan 0.000 0.458 149 F N 0.109 120.009 119.950 -0.084 0.000 2.333 149 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 149 F C 1.931 177.709 175.800 -0.036 0.000 1.083 149 F CA 0.488 58.447 58.000 -0.069 0.000 1.395 149 F CB 0.053 39.011 39.000 -0.070 0.000 1.056 149 F HN 0.033 nan 8.300 nan 0.000 0.529 150 L N -0.727 120.580 121.223 0.140 0.000 2.567 150 L HA 0.274 4.614 4.340 -0.000 0.000 0.225 150 L C 1.319 178.216 176.870 0.046 0.000 1.119 150 L CA -0.106 54.786 54.840 0.087 0.000 0.871 150 L CB -1.499 40.611 42.059 0.085 0.000 1.036 150 L HN -0.081 nan 8.230 nan 0.000 0.459 151 A N 0.680 123.513 122.820 0.021 0.000 2.445 151 A HA 0.417 4.737 4.320 -0.000 0.000 0.242 151 A C 0.558 178.138 177.584 -0.008 0.000 1.075 151 A CA -0.188 51.851 52.037 0.003 0.000 0.777 151 A CB 0.202 19.193 19.000 -0.014 0.000 1.013 151 A HN 0.273 nan 8.150 nan 0.000 0.493 152 K N 0.550 120.948 120.400 -0.004 0.000 2.331 152 K HA 0.722 5.042 4.320 -0.000 0.000 0.238 152 K C 0.489 177.082 176.600 -0.012 0.000 1.058 152 K CA -0.367 55.916 56.287 -0.007 0.000 0.871 152 K CB 0.799 33.300 32.500 0.003 0.000 1.292 152 K HN 1.867 nan 8.250 nan 0.000 0.470 153 G N 1.504 110.297 108.800 -0.011 0.000 2.198 153 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 153 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 153 G C 0.244 175.132 174.900 -0.019 0.000 1.042 153 G CA 0.777 45.870 45.100 -0.012 0.000 0.791 153 G HN 0.882 nan 8.290 nan 0.000 0.502 154 D N -1.161 119.222 120.400 -0.028 0.000 2.269 154 D HA 0.302 4.942 4.640 -0.000 0.000 0.208 154 D C 2.063 178.346 176.300 -0.029 0.000 0.963 154 D CA 1.381 55.358 54.000 -0.037 0.000 0.864 154 D CB -0.438 40.328 40.800 -0.056 0.000 0.936 154 D HN 1.612 nan 8.370 nan 0.000 0.505 155 G N -0.493 108.295 108.800 -0.021 0.000 2.176 155 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 155 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 155 G C 0.837 175.727 174.900 -0.015 0.000 0.979 155 G CA 0.547 45.637 45.100 -0.016 0.000 0.641 155 G HN 0.419 nan 8.290 nan 0.000 0.530 156 L N -0.670 120.542 121.223 -0.019 0.000 2.515 156 L HA 0.343 4.683 4.340 -0.000 0.000 0.202 156 L C 2.348 179.211 176.870 -0.012 0.000 1.056 156 L CA 1.179 56.009 54.840 -0.017 0.000 0.847 156 L CB 0.235 42.279 42.059 -0.024 0.000 1.131 156 L HN 0.544 nan 8.230 nan 0.000 0.484 157 V N -4.953 114.952 119.914 -0.014 0.000 3.382 157 V HA 0.383 4.503 4.120 -0.000 0.000 0.296 157 V C 0.327 176.418 176.094 -0.004 0.000 1.529 157 V CA 0.238 62.535 62.300 -0.006 0.000 1.048 157 V CB 0.204 32.024 31.823 -0.004 0.000 0.878 157 V HN 0.315 nan 8.190 nan 0.000 0.442 158 S N 0.000 115.694 115.700 -0.010 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 158 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 158 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517