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 3ct0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYVSNKYLT MSEMKVNAQY ILNYLSSNGW TKQAICGMLG NMQSESTINP DATA SEQUENCE GLWQNLDEGN TSLGFGLVQW TPASNYINWA NSQGLPYKNM DSELKRIIWE DATA SEQUENCE VNNNAQWINL RDMTFKEYIK STKTPRELAM IFLASYERPA NPNQPERGDQ DATA SEQUENCE AEYWYKNLS 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 0.000 176.176 176.300 -0.207 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.129 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 V N 1.044 120.766 119.914 -0.321 0.000 3.078 2 V HA 0.686 4.805 4.120 -0.001 0.000 0.311 2 V C -1.673 174.194 176.094 -0.379 0.000 1.138 2 V CA -0.773 61.336 62.300 -0.318 0.000 1.007 2 V CB 2.038 33.606 31.823 -0.425 0.000 1.045 2 V HN 0.799 nan 8.190 nan 0.000 0.432 3 Y N 1.274 121.504 120.300 -0.117 0.000 2.326 3 Y HA 0.739 5.288 4.550 -0.002 0.000 0.337 3 Y C 0.152 175.991 175.900 -0.102 0.000 1.023 3 Y CA -0.551 57.498 58.100 -0.085 0.000 1.143 3 Y CB 1.863 40.289 38.460 -0.056 0.000 1.183 3 Y HN 0.521 nan 8.280 nan 0.000 0.485 4 V N 3.711 123.640 119.914 0.026 0.000 2.462 4 V HA 0.631 4.750 4.120 -0.001 0.000 0.288 4 V C -0.808 175.301 176.094 0.025 0.000 1.020 4 V CA -0.591 61.701 62.300 -0.013 0.000 0.857 4 V CB 1.091 32.879 31.823 -0.059 0.000 1.013 4 V HN 0.837 nan 8.190 nan 0.000 0.431 5 S N 2.564 118.282 115.700 0.029 0.000 2.611 5 S HA 0.443 4.912 4.470 -0.001 0.000 0.268 5 S C -0.802 173.827 174.600 0.048 0.000 1.156 5 S CA -0.867 57.366 58.200 0.055 0.000 0.817 5 S CB 1.821 65.057 63.200 0.060 0.000 1.122 5 S HN 0.458 nan 8.310 nan 0.000 0.466 6 N N 1.387 120.142 118.700 0.091 0.000 3.324 6 N HA 0.325 5.064 4.740 -0.001 0.000 0.302 6 N C -0.778 174.703 175.510 -0.049 0.000 1.360 6 N CA -0.320 52.788 53.050 0.097 0.000 1.190 6 N CB -0.580 38.049 38.487 0.236 0.000 1.462 6 N HN 0.714 nan 8.380 nan 0.000 0.532 7 K N -0.268 120.048 120.400 -0.139 0.000 2.551 7 K HA 0.224 4.543 4.320 -0.001 0.000 0.269 7 K C -1.371 175.071 176.600 -0.263 0.000 0.949 7 K CA -0.797 55.369 56.287 -0.202 0.000 0.849 7 K CB 0.680 33.150 32.500 -0.051 0.000 1.411 7 K HN -0.101 nan 8.250 nan 0.000 0.432 8 Y N 2.170 122.481 120.300 0.019 0.000 2.465 8 Y HA 0.184 4.734 4.550 0.001 0.000 0.331 8 Y C 0.377 176.263 175.900 -0.024 0.000 1.102 8 Y CA -0.607 57.492 58.100 -0.001 0.000 1.358 8 Y CB 0.689 39.151 38.460 0.003 0.000 1.213 8 Y HN 0.203 nan 8.280 nan 0.000 0.525 9 L N 3.735 125.018 121.223 0.101 0.000 2.375 9 L HA 0.286 4.625 4.340 -0.001 0.000 0.271 9 L C 0.742 177.617 176.870 0.007 0.000 1.107 9 L CA -0.760 54.075 54.840 -0.008 0.000 0.806 9 L CB 1.108 43.137 42.059 -0.050 0.000 1.146 9 L HN 0.702 nan 8.230 nan 0.000 0.447 10 T N -1.369 113.156 114.554 -0.048 0.000 2.788 10 T HA 0.123 4.472 4.350 -0.001 0.000 0.287 10 T C 1.339 176.045 174.700 0.009 0.000 1.007 10 T CA -0.805 61.282 62.100 -0.022 0.000 1.005 10 T CB 0.832 69.675 68.868 -0.042 0.000 1.012 10 T HN 0.417 nan 8.240 nan 0.000 0.530 11 M N 0.615 120.233 119.600 0.030 0.000 2.149 11 M HA -0.075 4.404 4.480 -0.001 0.000 0.261 11 M C 2.501 178.896 176.300 0.159 0.000 1.064 11 M CA 1.383 56.739 55.300 0.093 0.000 1.102 11 M CB -1.954 30.666 32.600 0.034 0.000 1.369 11 M HN 0.742 nan 8.290 nan 0.000 0.408 12 S N 0.271 116.017 115.700 0.077 0.000 2.371 12 S HA -0.109 4.360 4.470 -0.001 0.000 0.224 12 S C 1.829 176.448 174.600 0.031 0.000 1.029 12 S CA 1.057 59.304 58.200 0.077 0.000 0.978 12 S CB -0.141 63.081 63.200 0.037 0.000 0.833 12 S HN 0.526 nan 8.310 nan 0.000 0.466 13 E N 1.087 121.217 120.200 -0.118 0.000 2.077 13 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 13 E C 2.099 178.640 176.600 -0.098 0.000 0.989 13 E CA 1.049 57.240 56.400 -0.348 0.000 0.800 13 E CB -0.215 29.055 29.700 -0.716 0.000 0.746 13 E HN 0.451 nan 8.360 nan 0.000 0.452 14 M N 0.685 120.285 119.600 -0.000 0.000 2.108 14 M HA -0.198 4.282 4.480 -0.001 0.000 0.261 14 M C 2.440 178.708 176.300 -0.054 0.000 1.066 14 M CA 1.355 56.667 55.300 0.020 0.000 1.107 14 M CB -0.273 32.444 32.600 0.195 0.000 1.356 14 M HN -0.033 nan 8.290 nan 0.000 0.406 15 K N 0.487 120.999 120.400 0.187 0.000 2.097 15 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 15 K C 1.689 178.329 176.600 0.067 0.000 1.049 15 K CA 1.288 57.693 56.287 0.196 0.000 0.933 15 K CB -0.005 32.733 32.500 0.396 0.000 0.717 15 K HN 0.124 nan 8.250 nan 0.000 0.442 16 V N 2.013 121.992 119.914 0.109 0.000 2.255 16 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 16 V C 1.897 178.041 176.094 0.084 0.000 1.051 16 V CA 2.154 64.534 62.300 0.133 0.000 1.018 16 V CB -0.716 31.261 31.823 0.258 0.000 0.641 16 V HN 0.425 nan 8.190 nan 0.000 0.445 17 N N 0.471 119.200 118.700 0.048 0.000 2.104 17 N HA -0.126 4.613 4.740 -0.001 0.000 0.190 17 N C 1.803 177.264 175.510 -0.083 0.000 1.024 17 N CA 1.692 54.730 53.050 -0.020 0.000 0.853 17 N CB -0.631 37.823 38.487 -0.055 0.000 1.008 17 N HN 0.505 nan 8.380 nan 0.000 0.424 18 A N 0.474 123.147 122.820 -0.245 0.000 1.898 18 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 18 A C 2.221 179.696 177.584 -0.182 0.000 1.181 18 A CA 1.590 53.387 52.037 -0.401 0.000 0.620 18 A CB -0.685 17.729 19.000 -0.976 0.000 0.819 18 A HN 0.268 nan 8.150 nan 0.000 0.442 19 Q N -1.406 118.347 119.800 -0.077 0.000 2.084 19 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 19 Q C 1.804 177.809 176.000 0.009 0.000 0.978 19 Q CA 2.200 57.997 55.803 -0.010 0.000 0.844 19 Q CB -0.657 28.100 28.738 0.031 0.000 0.898 19 Q HN 0.710 nan 8.270 nan 0.000 0.426 20 Y N 0.228 120.493 120.300 -0.057 0.000 2.081 20 Y HA -0.257 4.293 4.550 0.000 0.000 0.280 20 Y C 1.777 177.656 175.900 -0.035 0.000 1.163 20 Y CA 2.187 60.265 58.100 -0.037 0.000 1.135 20 Y CB -0.250 38.181 38.460 -0.048 0.000 0.970 20 Y HN 0.184 nan 8.280 nan 0.000 0.498 21 I N -0.316 120.306 120.570 0.086 0.000 2.226 21 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 21 I C 2.590 178.650 176.117 -0.095 0.000 1.100 21 I CA 1.272 62.557 61.300 -0.024 0.000 1.374 21 I CB -0.458 37.483 38.000 -0.097 0.000 1.057 21 I HN 0.351 nan 8.210 nan 0.000 0.413 22 L N 0.792 121.960 121.223 -0.091 0.000 2.056 22 L HA -0.233 4.106 4.340 -0.001 0.000 0.207 22 L C 2.148 178.968 176.870 -0.083 0.000 1.078 22 L CA 2.001 56.798 54.840 -0.073 0.000 0.749 22 L CB -0.488 41.545 42.059 -0.042 0.000 0.901 22 L HN 0.383 nan 8.230 nan 0.000 0.433 23 N N -1.313 117.319 118.700 -0.114 0.000 2.084 23 N HA -0.282 4.457 4.740 -0.001 0.000 0.190 23 N C 1.845 177.256 175.510 -0.164 0.000 1.030 23 N CA 1.491 54.456 53.050 -0.143 0.000 0.849 23 N CB -0.301 38.072 38.487 -0.190 0.000 1.012 23 N HN 0.266 nan 8.380 nan 0.000 0.423 24 Y N 1.801 121.896 120.300 -0.342 0.000 2.097 24 Y HA -0.131 4.418 4.550 -0.001 0.000 0.282 24 Y C 1.979 177.741 175.900 -0.231 0.000 1.152 24 Y CA 1.448 59.367 58.100 -0.301 0.000 1.136 24 Y CB -0.272 37.987 38.460 -0.335 0.000 0.975 24 Y HN 0.007 nan 8.280 nan 0.000 0.498 25 L N -1.227 119.949 121.223 -0.079 0.000 2.240 25 L HA -0.153 4.186 4.340 -0.001 0.000 0.211 25 L C 2.393 179.181 176.870 -0.137 0.000 1.106 25 L CA 0.964 55.632 54.840 -0.286 0.000 0.793 25 L CB -0.539 41.103 42.059 -0.694 0.000 0.927 25 L HN 0.095 nan 8.230 nan 0.000 0.446 26 S N -0.291 115.366 115.700 -0.071 0.000 2.383 26 S HA -0.179 4.290 4.470 -0.001 0.000 0.229 26 S C 2.122 176.708 174.600 -0.024 0.000 1.030 26 S CA 1.687 59.885 58.200 -0.004 0.000 1.002 26 S CB -0.177 63.013 63.200 -0.018 0.000 0.829 26 S HN 0.404 nan 8.310 nan 0.000 0.467 27 S N 1.778 117.416 115.700 -0.103 0.000 2.474 27 S HA 0.067 4.536 4.470 -0.001 0.000 0.235 27 S C 1.082 175.630 174.600 -0.086 0.000 0.997 27 S CA 0.461 58.589 58.200 -0.119 0.000 0.949 27 S CB -0.165 62.909 63.200 -0.210 0.000 0.766 27 S HN 0.502 nan 8.310 nan 0.000 0.517 28 N N 0.628 119.296 118.700 -0.054 0.000 2.273 28 N HA 0.201 4.940 4.740 -0.001 0.000 0.231 28 N C 0.815 176.460 175.510 0.226 0.000 1.134 28 N CA 0.457 53.540 53.050 0.054 0.000 0.856 28 N CB 0.937 39.452 38.487 0.046 0.000 1.068 28 N HN 0.469 nan 8.380 nan 0.000 0.510 29 G N 0.605 109.510 108.800 0.175 0.000 2.136 29 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.242 29 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.242 29 G C -0.455 174.591 174.900 0.243 0.000 0.989 29 G CA -0.303 44.895 45.100 0.163 0.000 0.682 29 G HN 0.261 nan 8.290 nan 0.000 0.522 30 W N 1.499 122.790 121.300 -0.015 0.000 2.261 30 W HA 0.585 5.245 4.660 -0.001 0.000 0.323 30 W C 1.317 177.829 176.519 -0.011 0.000 1.243 30 W CA -0.099 57.241 57.345 -0.008 0.000 1.210 30 W CB 0.359 29.832 29.460 0.022 0.000 1.149 30 W HN 0.434 nan 8.180 nan 0.000 0.562 31 T N -0.831 113.825 114.554 0.170 0.000 2.900 31 T HA 0.084 4.434 4.350 -0.001 0.000 0.307 31 T C 1.163 175.963 174.700 0.166 0.000 1.065 31 T CA -0.446 61.724 62.100 0.117 0.000 1.105 31 T CB 1.121 70.009 68.868 0.033 0.000 0.979 31 T HN 0.590 nan 8.240 nan 0.000 0.544 32 K N 0.858 121.355 120.400 0.162 0.000 2.103 32 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 32 K C 2.312 179.081 176.600 0.282 0.000 1.048 32 K CA 1.580 57.994 56.287 0.211 0.000 0.930 32 K CB -0.156 32.466 32.500 0.204 0.000 0.716 32 K HN 0.680 nan 8.250 nan 0.000 0.444 33 Q N 0.050 119.976 119.800 0.210 0.000 2.050 33 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 33 Q C 2.058 178.067 176.000 0.015 0.000 0.980 33 Q CA 2.000 57.827 55.803 0.040 0.000 0.840 33 Q CB -0.337 28.346 28.738 -0.093 0.000 0.898 33 Q HN 0.423 nan 8.270 nan 0.000 0.424 34 A N 0.317 123.115 122.820 -0.037 0.000 1.902 34 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 34 A C 2.107 179.841 177.584 0.251 0.000 1.181 34 A CA 1.358 53.307 52.037 -0.147 0.000 0.623 34 A CB -0.715 18.118 19.000 -0.278 0.000 0.818 34 A HN 0.357 nan 8.150 nan 0.000 0.443 35 I N -0.762 119.996 120.570 0.313 0.000 2.202 35 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 35 I C 2.468 178.672 176.117 0.145 0.000 1.091 35 I CA 1.071 62.525 61.300 0.257 0.000 1.368 35 I CB -0.498 37.592 38.000 0.150 0.000 1.058 35 I HN 0.361 nan 8.210 nan 0.000 0.410 36 C N 0.994 120.403 119.300 0.183 0.000 2.425 36 C HA -0.089 4.370 4.460 -0.001 0.000 0.277 36 C C 2.993 178.086 174.990 0.172 0.000 1.280 36 C CA 0.987 60.132 59.018 0.213 0.000 1.744 36 C CB -1.755 26.190 27.740 0.341 0.000 1.989 36 C HN 0.680 nan 8.230 nan 0.000 0.491 37 G N 0.061 108.952 108.800 0.152 0.000 2.440 37 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 37 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.218 37 G C 1.617 176.538 174.900 0.035 0.000 1.154 37 G CA 1.088 46.287 45.100 0.165 0.000 0.767 37 G HN 0.567 nan 8.290 nan 0.000 0.552 38 M N -0.160 119.385 119.600 -0.092 0.000 2.156 38 M HA 0.141 4.620 4.480 -0.001 0.000 0.264 38 M C 2.444 178.535 176.300 -0.348 0.000 1.067 38 M CA 1.038 55.971 55.300 -0.612 0.000 1.131 38 M CB -0.161 32.044 32.600 -0.660 0.000 1.368 38 M HN 0.190 nan 8.290 nan 0.000 0.416 39 L N -0.048 121.083 121.223 -0.153 0.000 2.043 39 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 39 L C 2.579 179.472 176.870 0.038 0.000 1.075 39 L CA 1.475 56.236 54.840 -0.131 0.000 0.752 39 L CB -1.372 40.580 42.059 -0.178 0.000 0.891 39 L HN 0.530 nan 8.230 nan 0.000 0.432 40 G N -0.649 108.249 108.800 0.164 0.000 2.432 40 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.219 40 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.219 40 G C 1.420 176.378 174.900 0.098 0.000 1.135 40 G CA 0.689 45.914 45.100 0.207 0.000 0.767 40 G HN 0.375 nan 8.290 nan 0.000 0.550 41 N N 0.206 118.915 118.700 0.015 0.000 2.135 41 N HA -0.021 4.718 4.740 -0.001 0.000 0.186 41 N C 2.388 177.891 175.510 -0.011 0.000 1.027 41 N CA 1.007 54.070 53.050 0.021 0.000 0.849 41 N CB -0.210 38.320 38.487 0.071 0.000 1.002 41 N HN 0.296 nan 8.380 nan 0.000 0.425 42 M N 1.070 120.618 119.600 -0.086 0.000 2.213 42 M HA -0.198 4.282 4.480 -0.001 0.000 0.263 42 M C 2.345 178.624 176.300 -0.035 0.000 1.062 42 M CA 1.301 56.541 55.300 -0.099 0.000 1.105 42 M CB -0.287 32.209 32.600 -0.174 0.000 1.385 42 M HN 0.174 nan 8.290 nan 0.000 0.417 43 Q N 0.307 120.126 119.800 0.032 0.000 2.050 43 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 43 Q C 1.916 177.953 176.000 0.062 0.000 0.980 43 Q CA 2.185 58.047 55.803 0.098 0.000 0.840 43 Q CB 0.051 28.936 28.738 0.245 0.000 0.898 43 Q HN 0.406 nan 8.270 nan 0.000 0.424 44 S N 0.598 116.326 115.700 0.047 0.000 2.383 44 S HA -0.108 4.361 4.470 -0.001 0.000 0.227 44 S C 1.645 176.263 174.600 0.029 0.000 1.026 44 S CA 1.082 59.299 58.200 0.027 0.000 0.981 44 S CB -0.148 63.066 63.200 0.023 0.000 0.818 44 S HN 0.406 nan 8.310 nan 0.000 0.472 45 E N 1.370 121.582 120.200 0.019 0.000 2.047 45 E HA -0.046 4.303 4.350 -0.001 0.000 0.191 45 E C 1.770 178.390 176.600 0.033 0.000 0.987 45 E CA 1.498 57.905 56.400 0.012 0.000 0.799 45 E CB -0.155 29.527 29.700 -0.030 0.000 0.752 45 E HN 0.642 nan 8.360 nan 0.000 0.449 46 S N -1.597 114.117 115.700 0.022 0.000 2.911 46 S HA 0.009 4.478 4.470 -0.001 0.000 0.261 46 S C 0.540 175.177 174.600 0.061 0.000 1.021 46 S CA 0.530 58.744 58.200 0.023 0.000 1.222 46 S CB -0.036 63.107 63.200 -0.095 0.000 1.171 46 S HN 0.121 nan 8.310 nan 0.000 0.669 47 T N 1.943 116.550 114.554 0.088 0.000 3.897 47 T HA -0.265 4.084 4.350 -0.001 0.000 0.353 47 T C 0.506 175.210 174.700 0.007 0.000 0.758 47 T CA 0.819 62.968 62.100 0.081 0.000 1.883 47 T CB -3.044 65.913 68.868 0.147 0.000 1.849 47 T HN 1.486 nan 8.240 nan 0.000 0.791 48 I N -2.384 118.158 120.570 -0.046 0.000 6.379 48 I HA -0.224 3.945 4.170 -0.001 0.000 0.126 48 I C 0.266 176.319 176.117 -0.107 0.000 1.821 48 I CA 0.880 62.112 61.300 -0.114 0.000 2.063 48 I CB -1.940 35.950 38.000 -0.183 0.000 3.472 48 I HN 0.662 nan 8.210 nan 0.000 0.177 49 N N 2.417 121.052 118.700 -0.107 0.000 2.479 49 N HA 0.376 5.115 4.740 -0.001 0.000 0.261 49 N C -1.696 173.698 175.510 -0.195 0.000 0.979 49 N CA -2.287 50.695 53.050 -0.114 0.000 0.930 49 N CB 1.770 40.202 38.487 -0.091 0.000 1.172 49 N HN -0.154 nan 8.380 nan 0.000 0.499 50 P HA 0.089 nan 4.420 nan 0.000 0.230 50 P C 0.878 177.954 177.300 -0.373 0.000 1.158 50 P CA 0.631 63.580 63.100 -0.251 0.000 0.769 50 P CB 0.254 31.863 31.700 -0.151 0.000 0.807 51 G N -1.043 107.610 108.800 -0.246 0.000 3.042 51 G HA2 0.084 4.044 3.960 -0.001 0.000 0.212 51 G HA3 0.084 4.044 3.960 -0.001 0.000 0.212 51 G C 0.075 174.865 174.900 -0.184 0.000 1.166 51 G CA -0.098 44.920 45.100 -0.136 0.000 0.767 51 G HN 0.247 nan 8.290 nan 0.000 0.546 52 L N 0.815 121.796 121.223 -0.403 0.000 2.276 52 L HA 0.586 4.925 4.340 -0.001 0.000 0.286 52 L C -0.746 176.002 176.870 -0.203 0.000 1.061 52 L CA -1.121 53.590 54.840 -0.215 0.000 0.807 52 L CB 0.802 42.742 42.059 -0.198 0.000 1.177 52 L HN 0.129 nan 8.230 nan 0.000 0.429 53 W N 3.946 125.297 121.300 0.085 0.000 2.438 53 W HA 0.360 5.016 4.660 -0.008 0.000 0.324 53 W C 0.108 176.695 176.519 0.113 0.000 1.119 53 W CA -0.258 57.215 57.345 0.214 0.000 1.221 53 W CB 0.782 30.390 29.460 0.248 0.000 1.253 53 W HN 0.455 nan 8.180 nan 0.000 0.555 54 Q N 2.600 122.618 119.800 0.364 0.000 2.304 54 Q HA -0.142 4.197 4.340 -0.001 0.000 0.301 54 Q C 0.469 176.616 176.000 0.244 0.000 1.063 54 Q CA 1.192 57.148 55.803 0.256 0.000 0.947 54 Q CB -0.100 28.772 28.738 0.224 0.000 1.201 54 Q HN 0.757 nan 8.270 nan 0.000 0.389 55 N N 2.680 121.511 118.700 0.218 0.000 2.713 55 N HA -0.256 4.483 4.740 -0.001 0.000 0.251 55 N C -0.427 175.185 175.510 0.170 0.000 1.117 55 N CA 0.557 53.723 53.050 0.194 0.000 0.770 55 N CB -1.096 37.475 38.487 0.140 0.000 1.137 55 N HN 0.737 nan 8.380 nan 0.000 0.566 56 L N -2.053 119.265 121.223 0.159 0.000 4.001 56 L HA -0.238 4.101 4.340 -0.001 0.000 0.413 56 L C -0.025 176.902 176.870 0.095 0.000 1.185 56 L CA 0.781 55.683 54.840 0.104 0.000 0.963 56 L CB -1.214 40.863 42.059 0.031 0.000 1.976 56 L HN 0.342 nan 8.230 nan 0.000 0.939 57 D N 1.863 122.340 120.400 0.128 0.000 2.558 57 D HA 0.123 4.762 4.640 -0.001 0.000 0.221 57 D C 0.648 176.819 176.300 -0.215 0.000 1.143 57 D CA -0.030 53.975 54.000 0.008 0.000 1.010 57 D CB 0.319 41.154 40.800 0.059 0.000 1.068 57 D HN 0.315 nan 8.370 nan 0.000 0.511 58 E N 1.116 121.070 120.200 -0.410 0.000 2.480 58 E HA 0.209 4.558 4.350 -0.001 0.000 0.258 58 E C 1.079 176.993 176.600 -1.143 0.000 0.984 58 E CA 0.728 56.483 56.400 -1.075 0.000 0.930 58 E CB 0.174 29.573 29.700 -0.502 0.000 0.936 58 E HN 0.638 nan 8.360 nan 0.000 0.466 59 G N 4.094 111.643 108.800 -2.085 0.000 2.176 59 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.253 59 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.253 59 G C 0.177 174.712 174.900 -0.609 0.000 0.979 59 G CA 0.179 44.621 45.100 -1.095 0.000 0.641 59 G HN 0.616 nan 8.290 nan 0.000 0.530 60 N N 1.540 119.938 118.700 -0.504 0.000 2.482 60 N HA 0.349 5.088 4.740 -0.001 0.000 0.242 60 N C 1.639 177.295 175.510 0.244 0.000 1.100 60 N CA 0.680 53.699 53.050 -0.053 0.000 0.946 60 N CB 0.675 39.172 38.487 0.017 0.000 1.227 60 N HN 0.398 nan 8.380 nan 0.000 0.508 61 T N -1.086 113.591 114.554 0.205 0.000 3.148 61 T HA -0.069 4.280 4.350 -0.001 0.000 0.253 61 T C 1.620 176.430 174.700 0.183 0.000 1.134 61 T CA 0.648 62.908 62.100 0.268 0.000 1.051 61 T CB -0.203 68.737 68.868 0.120 0.000 0.959 61 T HN 0.344 nan 8.240 nan 0.000 0.525 62 S N 0.344 116.134 115.700 0.150 0.000 2.489 62 S HA 0.266 4.735 4.470 -0.001 0.000 0.228 62 S C 0.717 175.406 174.600 0.149 0.000 0.995 62 S CA -0.378 57.895 58.200 0.120 0.000 0.934 62 S CB -0.469 62.779 63.200 0.082 0.000 0.771 62 S HN 0.538 nan 8.310 nan 0.000 0.522 63 L N 0.009 121.357 121.223 0.209 0.000 2.464 63 L HA 0.678 5.017 4.340 -0.001 0.000 0.264 63 L C 1.045 178.077 176.870 0.269 0.000 1.062 63 L CA -0.998 53.971 54.840 0.215 0.000 0.935 63 L CB 0.257 42.448 42.059 0.220 0.000 1.603 63 L HN 0.228 nan 8.230 nan 0.000 0.528 64 G N -0.565 108.387 108.800 0.254 0.000 2.444 64 G HA2 0.442 4.401 3.960 -0.001 0.000 0.268 64 G HA3 0.442 4.401 3.960 -0.001 0.000 0.268 64 G C -1.557 173.525 174.900 0.303 0.000 1.203 64 G CA 0.064 45.309 45.100 0.242 0.000 0.835 64 G HN 0.340 nan 8.290 nan 0.000 0.543 65 F N 0.761 120.756 119.950 0.076 0.000 2.619 65 F HA 0.628 5.157 4.527 0.002 0.000 0.308 65 F C 0.427 176.250 175.800 0.039 0.000 1.097 65 F CA 0.699 58.637 58.000 -0.103 0.000 0.953 65 F CB 1.711 40.462 39.000 -0.416 0.000 1.287 65 F HN 1.395 nan 8.300 nan 0.000 0.446 66 G N 3.822 111.919 108.800 -1.172 0.000 2.725 66 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.220 66 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.220 66 G C 0.396 175.092 174.900 -0.340 0.000 1.357 66 G CA -0.306 44.309 45.100 -0.807 0.000 0.866 66 G HN 1.051 nan 8.290 nan 0.000 0.548 67 L N -0.220 120.873 121.223 -0.217 0.000 2.021 67 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 67 L C 2.892 179.582 176.870 -0.300 0.000 1.074 67 L CA 2.531 57.231 54.840 -0.234 0.000 0.760 67 L CB -0.711 41.242 42.059 -0.177 0.000 0.889 67 L HN 1.042 nan 8.230 nan 0.000 0.433 68 V N -4.715 114.874 119.914 -0.541 0.000 3.542 68 V HA 0.178 4.297 4.120 -0.001 0.000 0.296 68 V C 0.498 176.370 176.094 -0.370 0.000 1.364 68 V CA -0.434 61.582 62.300 -0.474 0.000 1.118 68 V CB 0.112 31.587 31.823 -0.581 0.000 0.972 68 V HN 0.507 nan 8.190 nan 0.000 0.430 69 Q N -0.052 119.580 119.800 -0.281 0.000 2.459 69 Q HA -0.187 4.152 4.340 -0.001 0.000 0.322 69 Q C -0.488 175.506 176.000 -0.011 0.000 1.427 69 Q CA 0.834 56.595 55.803 -0.070 0.000 0.861 69 Q CB -1.497 27.229 28.738 -0.020 0.000 1.137 69 Q HN 0.871 nan 8.270 nan 0.000 0.394 70 W N 0.909 122.253 121.300 0.074 0.000 2.443 70 W HA 0.033 4.694 4.660 0.001 0.000 0.335 70 W C 0.526 177.114 176.519 0.115 0.000 1.382 70 W CA 0.664 58.071 57.345 0.103 0.000 1.305 70 W CB 0.283 29.829 29.460 0.144 0.000 1.283 70 W HN 0.075 nan 8.180 nan 0.000 0.567 71 T N 5.633 120.349 114.554 0.270 0.000 2.879 71 T HA 0.266 4.615 4.350 -0.001 0.000 0.290 71 T C -2.029 172.762 174.700 0.153 0.000 0.993 71 T CA -1.162 61.051 62.100 0.189 0.000 0.975 71 T CB 2.175 71.115 68.868 0.120 0.000 0.981 71 T HN 0.124 nan 8.240 nan 0.000 0.439 72 P HA 0.270 nan 4.420 nan 0.000 0.271 72 P C 0.927 178.345 177.300 0.198 0.000 1.216 72 P CA -0.355 62.838 63.100 0.155 0.000 0.776 72 P CB 0.773 32.539 31.700 0.110 0.000 0.881 73 A N 3.658 126.616 122.820 0.231 0.000 1.954 73 A HA -0.289 4.030 4.320 -0.001 0.000 0.222 73 A C 2.303 179.946 177.584 0.099 0.000 1.199 73 A CA 2.869 55.040 52.037 0.223 0.000 0.657 73 A CB -1.806 17.292 19.000 0.163 0.000 0.823 73 A HN 0.718 nan 8.150 nan 0.000 0.463 74 S N 0.138 115.869 115.700 0.052 0.000 2.402 74 S HA -0.299 4.170 4.470 -0.001 0.000 0.233 74 S C 1.590 176.181 174.600 -0.016 0.000 1.030 74 S CA 1.655 59.841 58.200 -0.023 0.000 1.003 74 S CB -1.129 62.069 63.200 -0.003 0.000 0.813 74 S HN 0.769 nan 8.310 nan 0.000 0.477 75 N N 0.488 119.221 118.700 0.056 0.000 2.036 75 N HA -0.182 4.558 4.740 -0.001 0.000 0.195 75 N C 1.740 177.247 175.510 -0.004 0.000 1.037 75 N CA 1.829 54.913 53.050 0.057 0.000 0.855 75 N CB -0.382 38.182 38.487 0.129 0.000 1.033 75 N HN 0.640 nan 8.380 nan 0.000 0.423 76 Y N 1.507 121.712 120.300 -0.159 0.000 2.163 76 Y HA -0.069 4.480 4.550 -0.000 0.000 0.288 76 Y C 2.107 177.912 175.900 -0.159 0.000 1.136 76 Y CA 1.184 59.072 58.100 -0.354 0.000 1.147 76 Y CB -0.151 37.862 38.460 -0.745 0.000 0.987 76 Y HN -0.010 nan 8.280 nan 0.000 0.509 77 I N 0.945 121.225 120.570 -0.483 0.000 2.179 77 I HA -0.354 3.816 4.170 -0.001 0.000 0.242 77 I C 1.955 177.808 176.117 -0.439 0.000 1.088 77 I CA 1.935 62.856 61.300 -0.632 0.000 1.357 77 I CB -0.646 36.982 38.000 -0.620 0.000 1.051 77 I HN 0.359 nan 8.210 nan 0.000 0.409 78 N N -0.155 118.382 118.700 -0.272 0.000 2.060 78 N HA -0.302 4.437 4.740 -0.001 0.000 0.195 78 N C 1.669 177.061 175.510 -0.196 0.000 1.028 78 N CA 1.879 54.817 53.050 -0.187 0.000 0.861 78 N CB -0.328 38.099 38.487 -0.100 0.000 1.029 78 N HN 0.424 nan 8.380 nan 0.000 0.428 79 W N 1.816 122.875 121.300 -0.400 0.000 2.355 79 W HA -0.107 4.553 4.660 0.000 0.000 0.309 79 W C 2.459 178.722 176.519 -0.426 0.000 1.206 79 W CA 1.786 58.867 57.345 -0.441 0.000 1.284 79 W CB -0.460 28.662 29.460 -0.564 0.000 1.145 79 W HN 0.037 nan 8.180 nan 0.000 0.502 80 A N 0.997 123.546 122.820 -0.451 0.000 1.873 80 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 80 A C 1.914 179.225 177.584 -0.455 0.000 1.193 80 A CA 2.240 53.951 52.037 -0.543 0.000 0.629 80 A CB -1.252 17.483 19.000 -0.442 0.000 0.826 80 A HN 0.469 nan 8.150 nan 0.000 0.447 81 N N 0.274 118.768 118.700 -0.342 0.000 2.069 81 N HA -0.104 4.635 4.740 -0.001 0.000 0.191 81 N C 1.977 177.328 175.510 -0.266 0.000 1.031 81 N CA 1.702 54.605 53.050 -0.245 0.000 0.852 81 N CB -0.604 37.763 38.487 -0.200 0.000 1.018 81 N HN 0.456 nan 8.380 nan 0.000 0.423 82 S N 0.908 116.420 115.700 -0.313 0.000 2.399 82 S HA -0.052 4.418 4.470 -0.001 0.000 0.231 82 S C 1.597 175.989 174.600 -0.348 0.000 1.022 82 S CA 0.842 58.873 58.200 -0.282 0.000 0.983 82 S CB -0.036 63.014 63.200 -0.249 0.000 0.803 82 S HN 0.356 nan 8.310 nan 0.000 0.480 83 Q N -0.118 119.354 119.800 -0.547 0.000 2.403 83 Q HA 0.177 4.516 4.340 -0.001 0.000 0.203 83 Q C 1.357 177.143 176.000 -0.357 0.000 0.932 83 Q CA 0.567 56.035 55.803 -0.558 0.000 0.945 83 Q CB 0.127 28.245 28.738 -1.033 0.000 1.045 83 Q HN 0.643 nan 8.270 nan 0.000 0.511 84 G N 1.116 109.745 108.800 -0.285 0.000 2.147 84 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 84 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 84 G C -0.048 174.758 174.900 -0.157 0.000 1.005 84 G CA 0.104 45.096 45.100 -0.181 0.000 0.713 84 G HN 0.265 nan 8.290 nan 0.000 0.515 85 L N 1.261 122.362 121.223 -0.203 0.000 2.334 85 L HA 0.526 4.865 4.340 -0.001 0.000 0.275 85 L C -1.635 175.188 176.870 -0.079 0.000 1.036 85 L CA -2.411 52.351 54.840 -0.130 0.000 0.807 85 L CB 1.729 43.696 42.059 -0.154 0.000 1.231 85 L HN -0.065 nan 8.230 nan 0.000 0.438 86 P HA 0.025 nan 4.420 nan 0.000 0.276 86 P C -0.305 176.998 177.300 0.005 0.000 1.235 86 P CA -0.202 62.884 63.100 -0.023 0.000 0.772 86 P CB 0.521 32.191 31.700 -0.049 0.000 0.871 87 Y N 2.492 122.765 120.300 -0.044 0.000 2.263 87 Y HA 0.087 4.630 4.550 -0.012 0.000 0.292 87 Y C 1.131 177.187 175.900 0.260 0.000 1.130 87 Y CA 0.675 58.771 58.100 -0.006 0.000 1.179 87 Y CB -0.264 38.054 38.460 -0.238 0.000 0.998 87 Y HN 0.127 nan 8.280 nan 0.000 0.532 88 K N 2.654 122.640 120.400 -0.691 0.000 2.187 88 K HA 0.100 4.419 4.320 -0.001 0.000 0.242 88 K C -1.046 175.490 176.600 -0.107 0.000 1.179 88 K CA -0.075 56.024 56.287 -0.314 0.000 1.097 88 K CB -0.571 31.622 32.500 -0.511 0.000 1.634 88 K HN 0.436 nan 8.250 nan 0.000 0.335 89 N N 3.769 122.473 118.700 0.007 0.000 2.554 89 N HA 0.001 4.740 4.740 -0.001 0.000 0.271 89 N C 0.281 175.777 175.510 -0.022 0.000 1.081 89 N CA -0.274 52.760 53.050 -0.026 0.000 0.994 89 N CB 1.311 39.791 38.487 -0.011 0.000 1.641 89 N HN 0.275 nan 8.380 nan 0.000 0.511 90 M N 3.040 122.576 119.600 -0.106 0.000 2.082 90 M HA -0.113 4.366 4.480 -0.001 0.000 0.258 90 M C 0.810 177.033 176.300 -0.129 0.000 1.071 90 M CA 2.139 57.345 55.300 -0.157 0.000 1.103 90 M CB -0.443 31.963 32.600 -0.323 0.000 1.307 90 M HN 0.556 nan 8.290 nan 0.000 0.409 91 D N -0.478 119.853 120.400 -0.115 0.000 2.144 91 D HA -0.104 4.535 4.640 -0.001 0.000 0.199 91 D C 2.065 178.366 176.300 0.001 0.000 0.984 91 D CA 1.674 55.597 54.000 -0.129 0.000 0.834 91 D CB -0.405 40.399 40.800 0.006 0.000 0.955 91 D HN 0.411 nan 8.370 nan 0.000 0.465 92 S N 0.625 116.378 115.700 0.090 0.000 2.370 92 S HA -0.177 4.292 4.470 -0.001 0.000 0.226 92 S C 1.800 176.581 174.600 0.302 0.000 1.033 92 S CA 1.043 59.385 58.200 0.236 0.000 1.011 92 S CB -0.211 63.137 63.200 0.248 0.000 0.852 92 S HN 0.404 nan 8.310 nan 0.000 0.457 93 E N 0.829 121.111 120.200 0.137 0.000 2.106 93 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 93 E C 1.998 178.663 176.600 0.108 0.000 0.984 93 E CA 0.759 57.156 56.400 -0.005 0.000 0.806 93 E CB -0.253 29.444 29.700 -0.006 0.000 0.750 93 E HN 0.427 nan 8.360 nan 0.000 0.458 94 L N 0.865 122.092 121.223 0.007 0.000 2.093 94 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 94 L C 2.292 179.234 176.870 0.121 0.000 1.085 94 L CA 1.093 55.907 54.840 -0.042 0.000 0.755 94 L CB -0.261 41.551 42.059 -0.411 0.000 0.904 94 L HN 0.025 nan 8.230 nan 0.000 0.435 95 K N -0.174 120.339 120.400 0.188 0.000 2.097 95 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 95 K C 2.223 179.006 176.600 0.304 0.000 1.049 95 K CA 1.097 57.596 56.287 0.353 0.000 0.933 95 K CB -0.113 32.662 32.500 0.459 0.000 0.717 95 K HN 0.019 nan 8.250 nan 0.000 0.442 96 R N 1.730 122.268 120.500 0.064 0.000 2.083 96 R HA -0.073 4.266 4.340 -0.001 0.000 0.237 96 R C 1.837 178.217 176.300 0.134 0.000 1.137 96 R CA 1.483 57.326 56.100 -0.429 0.000 0.951 96 R CB -0.594 29.372 30.300 -0.557 0.000 0.851 96 R HN 0.172 nan 8.270 nan 0.000 0.434 97 I N -0.103 120.678 120.570 0.351 0.000 2.226 97 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 97 I C 2.183 178.557 176.117 0.428 0.000 1.100 97 I CA 1.371 62.978 61.300 0.512 0.000 1.374 97 I CB -0.269 37.992 38.000 0.435 0.000 1.057 97 I HN 0.155 nan 8.210 nan 0.000 0.413 98 I N -0.422 120.359 120.570 0.350 0.000 2.226 98 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 98 I C 2.449 178.731 176.117 0.276 0.000 1.100 98 I CA 1.671 63.165 61.300 0.322 0.000 1.374 98 I CB -0.354 37.835 38.000 0.315 0.000 1.057 98 I HN 0.406 nan 8.210 nan 0.000 0.413 99 W N 2.085 123.453 121.300 0.112 0.000 2.363 99 W HA -0.204 4.458 4.660 0.003 0.000 0.296 99 W C 2.320 178.870 176.519 0.052 0.000 1.212 99 W CA 1.568 58.964 57.345 0.085 0.000 1.260 99 W CB -0.021 29.452 29.460 0.021 0.000 1.131 99 W HN 0.062 nan 8.180 nan 0.000 0.530 100 E N -0.281 120.167 120.200 0.413 0.000 2.072 100 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 100 E C 2.120 178.759 176.600 0.065 0.000 0.985 100 E CA 1.878 58.475 56.400 0.329 0.000 0.801 100 E CB -0.532 29.565 29.700 0.661 0.000 0.750 100 E HN 0.133 nan 8.360 nan 0.000 0.452 101 V N 2.193 122.003 119.914 -0.174 0.000 2.287 101 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 101 V C 1.959 177.886 176.094 -0.277 0.000 1.053 101 V CA 1.753 63.722 62.300 -0.552 0.000 1.027 101 V CB -0.525 30.878 31.823 -0.701 0.000 0.646 101 V HN 0.329 nan 8.190 nan 0.000 0.447 102 N N 0.649 119.230 118.700 -0.199 0.000 2.223 102 N HA -0.126 4.613 4.740 -0.001 0.000 0.185 102 N C 1.189 176.549 175.510 -0.250 0.000 1.016 102 N CA 1.663 54.599 53.050 -0.189 0.000 0.863 102 N CB -0.242 38.167 38.487 -0.130 0.000 0.983 102 N HN 0.635 nan 8.380 nan 0.000 0.429 103 N N 0.452 118.924 118.700 -0.380 0.000 2.204 103 N HA 0.031 4.770 4.740 -0.001 0.000 0.219 103 N C -0.572 174.796 175.510 -0.236 0.000 1.151 103 N CA -0.187 52.610 53.050 -0.421 0.000 0.867 103 N CB 0.335 38.286 38.487 -0.894 0.000 1.043 103 N HN 0.009 nan 8.380 nan 0.000 0.516 104 N N 0.898 119.526 118.700 -0.119 0.000 2.705 104 N HA -0.233 4.506 4.740 -0.001 0.000 0.255 104 N C -1.037 174.521 175.510 0.080 0.000 1.008 104 N CA 0.611 53.677 53.050 0.028 0.000 0.742 104 N CB -0.980 37.519 38.487 0.019 0.000 0.906 104 N HN 0.411 nan 8.380 nan 0.000 0.541 105 A N 0.234 123.119 122.820 0.109 0.000 2.294 105 A HA 0.673 4.992 4.320 -0.001 0.000 0.330 105 A C 1.168 178.899 177.584 0.246 0.000 1.133 105 A CA 0.837 52.980 52.037 0.175 0.000 0.836 105 A CB 0.947 20.097 19.000 0.250 0.000 1.190 105 A HN 0.681 nan 8.150 nan 0.000 0.492 106 Q N -0.679 119.190 119.800 0.115 0.000 3.582 106 Q HA -0.176 4.163 4.340 -0.001 0.000 0.212 106 Q C 0.079 175.965 176.000 -0.190 0.000 2.682 106 Q CA 2.295 58.035 55.803 -0.106 0.000 0.372 106 Q CB -1.458 27.099 28.738 -0.301 0.000 0.312 106 Q HN 0.870 nan 8.270 nan 0.000 0.562 107 W N 2.303 123.455 121.300 -0.246 0.000 2.251 107 W HA 0.467 5.125 4.660 -0.002 0.000 0.327 107 W C -0.381 176.028 176.519 -0.184 0.000 1.361 107 W CA 0.230 57.391 57.345 -0.307 0.000 1.234 107 W CB -0.011 29.296 29.460 -0.254 0.000 1.212 107 W HN 0.323 nan 8.180 nan 0.000 0.557 108 I N 6.235 126.541 120.570 -0.439 0.000 2.406 108 I HA 0.017 4.186 4.170 -0.001 0.000 0.290 108 I C 0.364 176.269 176.117 -0.353 0.000 0.999 108 I CA -0.763 60.385 61.300 -0.254 0.000 1.124 108 I CB 1.445 39.310 38.000 -0.225 0.000 1.289 108 I HN 0.301 nan 8.210 nan 0.000 0.441 109 N N 7.168 125.845 118.700 -0.040 0.000 2.549 109 N HA 0.177 4.916 4.740 -0.001 0.000 0.267 109 N C 0.300 175.790 175.510 -0.033 0.000 1.182 109 N CA 0.277 53.362 53.050 0.058 0.000 1.019 109 N CB 0.412 39.016 38.487 0.195 0.000 1.380 109 N HN 0.625 nan 8.380 nan 0.000 0.505 110 L N 1.717 122.865 121.223 -0.126 0.000 2.590 110 L HA 0.246 4.585 4.340 -0.001 0.000 0.227 110 L C 1.228 178.066 176.870 -0.053 0.000 1.099 110 L CA 0.170 54.948 54.840 -0.104 0.000 0.872 110 L CB 0.233 42.194 42.059 -0.162 0.000 1.088 110 L HN 0.209 nan 8.230 nan 0.000 0.479 111 R N -0.100 120.389 120.500 -0.018 0.000 2.629 111 R HA 0.115 4.454 4.340 -0.001 0.000 0.386 111 R C -0.387 175.955 176.300 0.070 0.000 1.071 111 R CA -0.085 56.028 56.100 0.022 0.000 1.104 111 R CB -0.061 30.253 30.300 0.023 0.000 1.370 111 R HN 0.012 nan 8.270 nan 0.000 0.574 112 D N 1.328 121.772 120.400 0.074 0.000 2.689 112 D HA -0.217 4.422 4.640 -0.001 0.000 0.237 112 D C -0.747 175.626 176.300 0.122 0.000 1.148 112 D CA 0.981 55.032 54.000 0.084 0.000 0.656 112 D CB -0.662 40.171 40.800 0.055 0.000 1.050 112 D HN 0.342 nan 8.370 nan 0.000 0.426 113 M N 0.754 120.475 119.600 0.202 0.000 2.277 113 M HA 0.316 4.795 4.480 -0.001 0.000 0.282 113 M C -0.245 176.270 176.300 0.358 0.000 1.074 113 M CA -0.478 54.971 55.300 0.248 0.000 0.954 113 M CB 1.628 34.413 32.600 0.309 0.000 1.672 113 M HN 0.108 nan 8.290 nan 0.000 0.471 114 T N 1.078 115.717 114.554 0.141 0.000 2.849 114 T HA 0.275 4.624 4.350 -0.001 0.000 0.284 114 T C 0.734 175.124 174.700 -0.516 0.000 1.004 114 T CA -0.524 61.554 62.100 -0.037 0.000 1.021 114 T CB 0.651 69.489 68.868 -0.051 0.000 1.013 114 T HN 0.587 nan 8.240 nan 0.000 0.527 115 F N 1.221 120.381 119.950 -1.317 0.000 2.171 115 F HA 0.065 4.591 4.527 -0.002 0.000 0.300 115 F C 2.262 177.648 175.800 -0.690 0.000 1.090 115 F CA 1.107 58.213 58.000 -1.489 0.000 1.293 115 F CB -0.737 37.674 39.000 -0.983 0.000 1.013 115 F HN 0.642 nan 8.300 nan 0.000 0.486 116 K N -0.061 120.180 120.400 -0.265 0.000 2.148 116 K HA -0.158 4.161 4.320 -0.001 0.000 0.204 116 K C 1.927 178.407 176.600 -0.200 0.000 1.050 116 K CA 1.498 57.633 56.287 -0.254 0.000 0.942 116 K CB -0.159 32.229 32.500 -0.188 0.000 0.724 116 K HN 0.313 nan 8.250 nan 0.000 0.446 117 E N -0.113 120.003 120.200 -0.141 0.000 2.077 117 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 117 E C 1.795 178.337 176.600 -0.097 0.000 0.989 117 E CA 1.307 57.653 56.400 -0.089 0.000 0.800 117 E CB -0.206 29.480 29.700 -0.024 0.000 0.746 117 E HN 0.321 nan 8.360 nan 0.000 0.452 118 Y N 1.927 122.103 120.300 -0.206 0.000 2.114 118 Y HA -0.250 4.300 4.550 -0.001 0.000 0.282 118 Y C 2.170 177.953 175.900 -0.196 0.000 1.165 118 Y CA 2.099 60.112 58.100 -0.144 0.000 1.148 118 Y CB -0.194 38.144 38.460 -0.203 0.000 0.972 118 Y HN 0.095 nan 8.280 nan 0.000 0.504 119 I N -2.171 118.178 120.570 -0.369 0.000 2.928 119 I HA -0.062 4.107 4.170 -0.001 0.000 0.266 119 I C 1.222 177.100 176.117 -0.399 0.000 1.234 119 I CA 1.092 61.989 61.300 -0.671 0.000 1.483 119 I CB -0.245 36.869 38.000 -1.477 0.000 1.097 119 I HN -0.022 nan 8.210 nan 0.000 0.455 120 K N 1.281 121.509 120.400 -0.287 0.000 2.374 120 K HA 0.277 4.596 4.320 -0.001 0.000 0.196 120 K C 0.671 177.186 176.600 -0.141 0.000 1.023 120 K CA 0.065 56.251 56.287 -0.169 0.000 1.103 120 K CB 0.135 32.556 32.500 -0.131 0.000 0.848 120 K HN 0.275 nan 8.250 nan 0.000 0.528 121 S N 1.518 117.098 115.700 -0.199 0.000 2.565 121 S HA 0.098 4.567 4.470 -0.001 0.000 0.276 121 S C 0.854 175.380 174.600 -0.123 0.000 1.326 121 S CA -0.216 57.889 58.200 -0.158 0.000 1.045 121 S CB 0.579 63.662 63.200 -0.195 0.000 0.918 121 S HN 0.405 nan 8.310 nan 0.000 0.505 122 T N 1.665 116.172 114.554 -0.078 0.000 3.215 122 T HA 0.348 4.697 4.350 -0.001 0.000 0.271 122 T C 0.288 174.948 174.700 -0.067 0.000 1.012 122 T CA -0.531 61.533 62.100 -0.059 0.000 0.899 122 T CB -0.179 68.674 68.868 -0.026 0.000 1.089 122 T HN 0.503 nan 8.240 nan 0.000 0.552 123 K N 2.363 122.720 120.400 -0.072 0.000 2.188 123 K HA 0.272 4.591 4.320 -0.001 0.000 0.246 123 K C 0.793 177.336 176.600 -0.096 0.000 1.026 123 K CA -0.038 56.214 56.287 -0.059 0.000 0.871 123 K CB 0.170 32.653 32.500 -0.029 0.000 1.042 123 K HN 0.473 nan 8.250 nan 0.000 0.509 124 T N -1.158 113.344 114.554 -0.087 0.000 2.926 124 T HA 0.056 4.405 4.350 -0.001 0.000 0.307 124 T C -1.973 172.651 174.700 -0.127 0.000 1.059 124 T CA -1.528 60.487 62.100 -0.140 0.000 1.122 124 T CB 0.754 69.564 68.868 -0.096 0.000 0.972 124 T HN 0.248 nan 8.240 nan 0.000 0.545 125 P HA -0.174 nan 4.420 nan 0.000 0.217 125 P C 1.669 178.974 177.300 0.008 0.000 1.151 125 P CA 1.150 64.199 63.100 -0.086 0.000 0.849 125 P CB 0.025 31.655 31.700 -0.116 0.000 0.787 126 R N 0.326 120.821 120.500 -0.008 0.000 2.080 126 R HA -0.186 4.154 4.340 -0.001 0.000 0.236 126 R C 2.109 178.439 176.300 0.050 0.000 1.137 126 R CA 1.942 58.058 56.100 0.027 0.000 0.943 126 R CB -0.478 29.830 30.300 0.012 0.000 0.846 126 R HN 0.191 nan 8.270 nan 0.000 0.431 127 E N 0.367 120.588 120.200 0.036 0.000 2.077 127 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 127 E C 2.111 178.786 176.600 0.124 0.000 0.989 127 E CA 1.497 57.933 56.400 0.060 0.000 0.800 127 E CB -0.139 29.585 29.700 0.039 0.000 0.746 127 E HN 0.358 nan 8.360 nan 0.000 0.452 128 L N 0.607 121.911 121.223 0.135 0.000 2.093 128 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 128 L C 2.594 179.709 176.870 0.408 0.000 1.085 128 L CA 0.872 55.891 54.840 0.298 0.000 0.755 128 L CB -0.503 41.643 42.059 0.145 0.000 0.904 128 L HN 0.158 nan 8.230 nan 0.000 0.435 129 A N -0.194 122.774 122.820 0.247 0.000 1.883 129 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 129 A C 2.260 179.961 177.584 0.196 0.000 1.186 129 A CA 1.758 53.923 52.037 0.213 0.000 0.624 129 A CB -0.394 18.688 19.000 0.137 0.000 0.822 129 A HN 0.268 nan 8.150 nan 0.000 0.444 130 M N -0.378 119.307 119.600 0.143 0.000 2.159 130 M HA 0.002 4.481 4.480 -0.001 0.000 0.263 130 M C 2.064 178.411 176.300 0.079 0.000 1.063 130 M CA 0.945 56.300 55.300 0.092 0.000 1.110 130 M CB -1.305 31.331 32.600 0.061 0.000 1.374 130 M HN 0.425 nan 8.290 nan 0.000 0.411 131 I N -1.305 119.354 120.570 0.147 0.000 2.252 131 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 131 I C 2.337 178.432 176.117 -0.036 0.000 1.102 131 I CA 1.080 62.448 61.300 0.113 0.000 1.385 131 I CB -0.467 37.713 38.000 0.300 0.000 1.064 131 I HN 0.086 nan 8.210 nan 0.000 0.414 132 F N 1.291 121.203 119.950 -0.062 0.000 2.134 132 F HA -0.263 4.262 4.527 -0.002 0.000 0.299 132 F C 2.270 177.925 175.800 -0.241 0.000 1.097 132 F CA 1.475 59.313 58.000 -0.270 0.000 1.264 132 F CB -0.193 38.700 39.000 -0.178 0.000 1.001 132 F HN -0.043 nan 8.300 nan 0.000 0.479 133 L N 0.941 122.207 121.223 0.071 0.000 1.990 133 L HA -0.173 4.166 4.340 -0.001 0.000 0.213 133 L C 2.348 179.105 176.870 -0.188 0.000 1.072 133 L CA 2.423 57.250 54.840 -0.022 0.000 0.755 133 L CB -1.447 40.627 42.059 0.026 0.000 0.889 133 L HN 0.136 nan 8.230 nan 0.000 0.432 134 A N -2.035 120.655 122.820 -0.216 0.000 1.968 134 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 134 A C 2.276 179.597 177.584 -0.437 0.000 1.169 134 A CA 1.694 53.577 52.037 -0.258 0.000 0.638 134 A CB -0.537 18.352 19.000 -0.186 0.000 0.812 134 A HN 0.564 nan 8.150 nan 0.000 0.446 135 S N -2.871 112.396 115.700 -0.721 0.000 2.475 135 S HA 0.124 4.593 4.470 -0.001 0.000 0.224 135 S C 1.611 175.471 174.600 -1.233 0.000 1.042 135 S CA 0.779 58.267 58.200 -1.187 0.000 0.935 135 S CB -0.254 61.661 63.200 -2.142 0.000 0.801 135 S HN 0.688 nan 8.310 nan 0.000 0.509 136 Y N 1.620 121.143 120.300 -1.295 0.000 2.576 136 Y HA 0.294 4.843 4.550 -0.002 0.000 0.282 136 Y C 2.077 177.565 175.900 -0.687 0.000 1.139 136 Y CA 0.601 58.040 58.100 -1.101 0.000 1.265 136 Y CB 0.088 37.504 38.460 -1.739 0.000 1.376 136 Y HN -0.031 nan 8.280 nan 0.000 0.511 137 E N 0.920 120.938 120.200 -0.302 0.000 2.021 137 E HA -0.039 4.311 4.350 -0.001 0.000 0.189 137 E C 0.147 176.653 176.600 -0.157 0.000 0.980 137 E CA 1.097 57.435 56.400 -0.102 0.000 0.803 137 E CB -0.185 29.519 29.700 0.007 0.000 0.766 137 E HN 0.339 nan 8.360 nan 0.000 0.449 138 R N 1.272 121.666 120.500 -0.177 0.000 3.264 138 R HA -0.115 4.225 4.340 -0.001 0.000 0.251 138 R C -2.125 174.118 176.300 -0.095 0.000 0.971 138 R CA 0.248 56.256 56.100 -0.154 0.000 0.658 138 R CB -1.979 28.206 30.300 -0.192 0.000 1.095 138 R HN 0.282 nan 8.270 nan 0.000 0.443 139 P HA 0.162 nan 4.420 nan 0.000 0.276 139 P C 0.811 178.090 177.300 -0.034 0.000 1.252 139 P CA 0.227 63.305 63.100 -0.037 0.000 0.802 139 P CB 0.834 32.523 31.700 -0.020 0.000 1.035 140 A N 1.855 124.662 122.820 -0.021 0.000 1.915 140 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 140 A C 1.268 178.840 177.584 -0.020 0.000 1.198 140 A CA 1.842 53.868 52.037 -0.019 0.000 0.647 140 A CB -1.212 17.784 19.000 -0.008 0.000 0.825 140 A HN 0.735 nan 8.150 nan 0.000 0.456 141 N N -0.279 118.412 118.700 -0.016 0.000 2.414 141 N HA 0.279 5.018 4.740 -0.001 0.000 0.256 141 N C -1.922 173.576 175.510 -0.021 0.000 1.029 141 N CA -2.262 50.778 53.050 -0.016 0.000 0.948 141 N CB 1.603 40.084 38.487 -0.011 0.000 1.102 141 N HN 0.083 nan 8.380 nan 0.000 0.496 142 P HA 0.100 nan 4.420 nan 0.000 0.232 142 P C -0.720 176.566 177.300 -0.022 0.000 1.170 142 P CA 0.489 63.571 63.100 -0.030 0.000 0.824 142 P CB 0.330 32.007 31.700 -0.038 0.000 0.896 143 N N 1.312 120.002 118.700 -0.017 0.000 2.807 143 N HA 0.134 4.873 4.740 -0.001 0.000 0.259 143 N C -0.166 175.339 175.510 -0.008 0.000 1.149 143 N CA -0.024 53.019 53.050 -0.011 0.000 1.042 143 N CB -0.165 38.315 38.487 -0.011 0.000 1.367 143 N HN 0.166 nan 8.380 nan 0.000 0.516 144 Q N 1.469 121.267 119.800 -0.004 0.000 2.815 144 Q HA 0.144 4.483 4.340 -0.001 0.000 0.329 144 Q C -1.633 174.371 176.000 0.006 0.000 1.037 144 Q CA -1.677 54.125 55.803 -0.001 0.000 1.002 144 Q CB 1.094 29.833 28.738 0.002 0.000 1.274 144 Q HN 0.447 nan 8.270 nan 0.000 0.452 145 P HA -0.266 nan 4.420 nan 0.000 0.219 145 P C 1.165 178.469 177.300 0.008 0.000 1.146 145 P CA 1.237 64.341 63.100 0.007 0.000 0.808 145 P CB 0.204 31.905 31.700 0.002 0.000 0.779 146 E N 1.518 121.718 120.200 -0.001 0.000 2.169 146 E HA -0.265 4.084 4.350 -0.001 0.000 0.202 146 E C 1.888 178.492 176.600 0.008 0.000 1.016 146 E CA 1.290 57.686 56.400 -0.008 0.000 0.817 146 E CB -0.739 28.951 29.700 -0.017 0.000 0.736 146 E HN 0.261 nan 8.360 nan 0.000 0.462 147 R N 0.333 120.848 120.500 0.025 0.000 2.120 147 R HA -0.054 4.285 4.340 -0.001 0.000 0.234 147 R C 2.644 178.983 176.300 0.066 0.000 1.123 147 R CA 1.174 57.305 56.100 0.051 0.000 0.975 147 R CB -0.428 29.909 30.300 0.061 0.000 0.866 147 R HN 0.419 nan 8.270 nan 0.000 0.446 148 G N 1.145 109.977 108.800 0.052 0.000 2.394 148 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.215 148 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.215 148 G C 0.847 175.774 174.900 0.046 0.000 1.165 148 G CA 0.616 45.748 45.100 0.054 0.000 0.784 148 G HN 0.170 nan 8.290 nan 0.000 0.535 149 D N 0.747 121.163 120.400 0.026 0.000 2.116 149 D HA -0.131 4.508 4.640 -0.001 0.000 0.193 149 D C 2.645 178.956 176.300 0.020 0.000 0.998 149 D CA 1.141 55.150 54.000 0.016 0.000 0.836 149 D CB -0.329 40.465 40.800 -0.010 0.000 0.951 149 D HN 0.396 nan 8.370 nan 0.000 0.449 150 Q N 0.430 120.233 119.800 0.004 0.000 2.084 150 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 150 Q C 2.270 178.344 176.000 0.123 0.000 0.978 150 Q CA 1.510 57.304 55.803 -0.015 0.000 0.844 150 Q CB -0.176 28.582 28.738 0.034 0.000 0.898 150 Q HN 0.248 nan 8.270 nan 0.000 0.426 151 A N 1.249 124.177 122.820 0.178 0.000 1.908 151 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 151 A C 1.944 179.659 177.584 0.217 0.000 1.181 151 A CA 1.453 53.631 52.037 0.235 0.000 0.627 151 A CB -0.329 18.765 19.000 0.156 0.000 0.818 151 A HN 0.218 nan 8.150 nan 0.000 0.445 152 E N -1.326 118.954 120.200 0.133 0.000 2.106 152 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 152 E C 1.801 178.482 176.600 0.136 0.000 0.984 152 E CA 1.291 57.765 56.400 0.123 0.000 0.806 152 E CB -0.525 29.214 29.700 0.064 0.000 0.750 152 E HN 0.813 nan 8.360 nan 0.000 0.458 153 Y N 0.176 120.423 120.300 -0.088 0.000 2.097 153 Y HA -0.258 4.291 4.550 -0.002 0.000 0.282 153 Y C 2.047 177.810 175.900 -0.227 0.000 1.152 153 Y CA 1.878 59.829 58.100 -0.248 0.000 1.136 153 Y CB -0.621 37.551 38.460 -0.479 0.000 0.975 153 Y HN 0.016 nan 8.280 nan 0.000 0.498 154 W N -1.488 119.990 121.300 0.296 0.000 2.358 154 W HA -0.232 4.428 4.660 -0.000 0.000 0.303 154 W C 2.397 178.976 176.519 0.101 0.000 1.208 154 W CA 1.338 58.789 57.345 0.177 0.000 1.274 154 W CB -1.034 28.533 29.460 0.177 0.000 1.138 154 W HN 0.139 nan 8.180 nan 0.000 0.515 155 Y N 1.662 122.092 120.300 0.217 0.000 2.207 155 Y HA -0.308 4.240 4.550 -0.002 0.000 0.287 155 Y C 2.586 178.511 175.900 0.041 0.000 1.156 155 Y CA 2.280 60.448 58.100 0.114 0.000 1.182 155 Y CB -0.333 38.178 38.460 0.085 0.000 0.979 155 Y HN -0.141 nan 8.280 nan 0.000 0.521 156 K N -0.179 120.265 120.400 0.073 0.000 2.025 156 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 156 K C 1.532 178.048 176.600 -0.139 0.000 1.049 156 K CA 1.741 57.989 56.287 -0.065 0.000 0.933 156 K CB -0.116 32.327 32.500 -0.095 0.000 0.714 156 K HN 0.338 nan 8.250 nan 0.000 0.438 157 N N 0.106 118.713 118.700 -0.156 0.000 2.356 157 N HA 0.064 4.803 4.740 -0.001 0.000 0.178 157 N C 0.296 175.806 175.510 -0.001 0.000 1.075 157 N CA 0.233 53.188 53.050 -0.157 0.000 0.889 157 N CB 0.421 38.670 38.487 -0.396 0.000 0.999 157 N HN 0.099 nan 8.380 nan 0.000 0.464 158 L N 0.475 121.739 121.223 0.068 0.000 2.454 158 L HA 0.271 4.610 4.340 -0.001 0.000 0.256 158 L C 0.693 177.547 176.870 -0.028 0.000 1.136 158 L CA -0.363 54.516 54.840 0.065 0.000 0.804 158 L CB 1.035 43.158 42.059 0.106 0.000 1.181 158 L HN -0.142 nan 8.230 nan 0.000 0.469 159 S N 0.000 115.685 115.700 -0.024 0.000 2.498 159 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 159 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 159 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517