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 1l67_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSEADKAI 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 0.000 175.719 176.300 -0.968 0.000 1.140 1 M CA 0.000 54.767 55.300 -0.888 0.000 0.988 1 M CB 0.000 31.719 32.600 -1.468 0.000 1.302 2 N N 1.730 119.959 118.700 -0.786 0.000 2.934 2 N HA 0.484 5.223 4.740 -0.001 0.000 0.253 2 N C -0.130 175.195 175.510 -0.308 0.000 1.466 2 N CA -0.680 52.124 53.050 -0.410 0.000 0.858 2 N CB 0.302 38.727 38.487 -0.104 0.000 1.459 2 N HN 0.616 nan 8.380 nan 0.000 0.532 3 I N -0.223 120.282 120.570 -0.108 0.000 2.208 3 I HA -0.046 4.123 4.170 -0.001 0.000 0.245 3 I C 1.235 177.184 176.117 -0.279 0.000 1.097 3 I CA 1.453 62.639 61.300 -0.190 0.000 1.363 3 I CB -0.527 37.329 38.000 -0.239 0.000 1.051 3 I HN 0.615 nan 8.210 nan 0.000 0.413 4 F N 0.890 120.732 119.950 -0.180 0.000 2.102 4 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 4 F C 2.518 178.339 175.800 0.034 0.000 1.105 4 F CA 1.921 59.837 58.000 -0.140 0.000 1.239 4 F CB -0.627 38.270 39.000 -0.171 0.000 0.991 4 F HN 0.115 nan 8.300 nan 0.000 0.474 5 E N -0.262 119.999 120.200 0.101 0.000 2.150 5 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 5 E C 2.181 178.726 176.600 -0.092 0.000 0.985 5 E CA 1.085 57.480 56.400 -0.008 0.000 0.814 5 E CB -0.224 29.395 29.700 -0.135 0.000 0.752 5 E HN 0.432 nan 8.360 nan 0.000 0.466 6 M N 0.643 120.105 119.600 -0.228 0.000 2.077 6 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 6 M C 2.088 178.297 176.300 -0.152 0.000 1.070 6 M CA 1.512 56.588 55.300 -0.374 0.000 1.125 6 M CB 0.002 32.328 32.600 -0.456 0.000 1.339 6 M HN 0.126 nan 8.290 nan 0.000 0.409 7 L N -0.139 121.029 121.223 -0.092 0.000 2.131 7 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 7 L C 2.608 179.459 176.870 -0.032 0.000 1.092 7 L CA 1.100 55.897 54.840 -0.071 0.000 0.759 7 L CB -0.586 41.353 42.059 -0.199 0.000 0.903 7 L HN 0.355 nan 8.230 nan 0.000 0.435 8 R N 0.719 121.246 120.500 0.044 0.000 2.115 8 R HA -0.125 4.215 4.340 -0.001 0.000 0.230 8 R C 2.026 178.312 176.300 -0.022 0.000 1.111 8 R CA 1.485 57.550 56.100 -0.059 0.000 0.976 8 R CB -0.376 29.940 30.300 0.027 0.000 0.870 8 R HN 0.260 nan 8.270 nan 0.000 0.445 9 I N 0.483 121.075 120.570 0.037 0.000 2.286 9 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 9 I C 1.441 177.616 176.117 0.097 0.000 1.104 9 I CA 1.416 62.767 61.300 0.085 0.000 1.397 9 I CB -0.230 37.882 38.000 0.186 0.000 1.072 9 I HN 0.194 nan 8.210 nan 0.000 0.417 10 D N 0.439 120.918 120.400 0.132 0.000 2.117 10 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 10 D C 2.089 178.443 176.300 0.089 0.000 0.982 10 D CA 1.137 55.218 54.000 0.135 0.000 0.828 10 D CB -0.061 40.852 40.800 0.189 0.000 0.967 10 D HN 0.326 nan 8.370 nan 0.000 0.464 11 E N -0.019 120.213 120.200 0.053 0.000 2.307 11 E HA 0.210 4.559 4.350 -0.001 0.000 0.195 11 E C 1.401 178.005 176.600 0.007 0.000 0.975 11 E CA 0.540 56.981 56.400 0.068 0.000 0.878 11 E CB 0.599 30.342 29.700 0.071 0.000 0.845 11 E HN 0.204 nan 8.360 nan 0.000 0.488 12 G N 1.539 110.312 108.800 -0.045 0.000 2.741 12 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.222 12 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.222 12 G C -0.899 173.937 174.900 -0.106 0.000 1.364 12 G CA -0.097 44.956 45.100 -0.077 0.000 0.866 12 G HN 0.211 nan 8.290 nan 0.000 0.555 13 L N -0.331 120.826 121.223 -0.110 0.000 2.438 13 L HA 0.897 5.236 4.340 -0.001 0.000 0.270 13 L C -0.200 176.613 176.870 -0.095 0.000 0.972 13 L CA -0.678 54.109 54.840 -0.089 0.000 0.831 13 L CB 1.845 43.860 42.059 -0.072 0.000 1.273 13 L HN 0.843 nan 8.230 nan 0.000 0.405 14 R N 5.337 125.801 120.500 -0.059 0.000 2.574 14 R HA 0.482 4.821 4.340 -0.001 0.000 0.288 14 R C -0.124 176.216 176.300 0.066 0.000 1.004 14 R CA -0.719 55.348 56.100 -0.055 0.000 0.895 14 R CB 1.945 32.097 30.300 -0.247 0.000 1.191 14 R HN 0.738 nan 8.270 nan 0.000 0.444 15 L N 1.254 122.507 121.223 0.050 0.000 2.592 15 L HA 0.175 4.515 4.340 -0.001 0.000 0.227 15 L C 0.446 177.367 176.870 0.085 0.000 1.127 15 L CA 0.446 55.324 54.840 0.064 0.000 0.884 15 L CB -0.068 42.012 42.059 0.035 0.000 1.065 15 L HN 0.351 nan 8.230 nan 0.000 0.457 16 K N 0.676 121.145 120.400 0.114 0.000 2.318 16 K HA 0.435 4.755 4.320 -0.001 0.000 0.249 16 K C -0.246 176.476 176.600 0.203 0.000 0.942 16 K CA -0.594 55.765 56.287 0.120 0.000 0.808 16 K CB 1.466 34.020 32.500 0.089 0.000 1.189 16 K HN -0.136 nan 8.250 nan 0.000 0.428 17 I N 4.896 125.556 120.570 0.150 0.000 2.948 17 I HA -0.073 4.097 4.170 -0.001 0.000 0.303 17 I C -0.143 176.136 176.117 0.270 0.000 1.224 17 I CA 0.809 62.203 61.300 0.156 0.000 1.442 17 I CB -0.116 37.913 38.000 0.049 0.000 1.328 17 I HN 0.689 nan 8.210 nan 0.000 0.578 18 Y N 3.758 124.163 120.300 0.175 0.000 2.689 18 Y HA 0.625 5.174 4.550 -0.001 0.000 0.333 18 Y C -1.237 174.763 175.900 0.166 0.000 1.190 18 Y CA -1.528 56.664 58.100 0.154 0.000 1.063 18 Y CB 0.970 39.483 38.460 0.088 0.000 1.294 18 Y HN 0.237 nan 8.280 nan 0.000 0.466 19 K N 2.183 122.678 120.400 0.160 0.000 2.185 19 K HA 0.209 4.529 4.320 -0.001 0.000 0.269 19 K C -0.916 175.721 176.600 0.062 0.000 0.987 19 K CA -0.828 55.429 56.287 -0.051 0.000 0.865 19 K CB 1.223 33.656 32.500 -0.113 0.000 1.090 19 K HN 0.835 nan 8.250 nan 0.000 0.450 20 D N 0.711 121.072 120.400 -0.064 0.000 2.356 20 D HA -0.088 4.551 4.640 -0.001 0.000 0.258 20 D C 1.188 177.503 176.300 0.026 0.000 1.279 20 D CA -0.059 53.985 54.000 0.074 0.000 1.016 20 D CB 0.007 40.848 40.800 0.068 0.000 1.107 20 D HN 0.567 nan 8.370 nan 0.000 0.544 21 T N -3.099 111.482 114.554 0.045 0.000 2.881 21 T HA -0.131 4.218 4.350 -0.001 0.000 0.270 21 T C 1.050 175.704 174.700 -0.077 0.000 1.068 21 T CA 0.917 63.019 62.100 0.004 0.000 1.131 21 T CB -0.256 68.632 68.868 0.034 0.000 0.871 21 T HN 0.428 nan 8.240 nan 0.000 0.479 22 E N 0.835 120.938 120.200 -0.161 0.000 2.474 22 E HA 0.261 4.610 4.350 -0.001 0.000 0.195 22 E C 1.573 177.812 176.600 -0.601 0.000 1.039 22 E CA 0.485 56.673 56.400 -0.353 0.000 0.881 22 E CB 0.191 29.652 29.700 -0.397 0.000 0.970 22 E HN 0.739 nan 8.360 nan 0.000 0.486 23 G N 1.230 109.771 108.800 -0.431 0.000 2.157 23 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.248 23 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.248 23 G C -0.041 174.553 174.900 -0.510 0.000 0.979 23 G CA 0.080 44.927 45.100 -0.422 0.000 0.650 23 G HN 0.303 nan 8.290 nan 0.000 0.529 24 Y N -0.657 119.526 120.300 -0.196 0.000 2.320 24 Y HA 0.559 5.108 4.550 -0.001 0.000 0.324 24 Y C 1.014 176.744 175.900 -0.284 0.000 1.190 24 Y CA -1.313 56.640 58.100 -0.244 0.000 1.215 24 Y CB 0.733 39.116 38.460 -0.129 0.000 1.221 24 Y HN 0.153 nan 8.280 nan 0.000 0.486 25 Y N 1.733 122.082 120.300 0.082 0.000 2.569 25 Y HA 0.126 4.676 4.550 -0.001 0.000 0.332 25 Y C 0.414 176.224 175.900 -0.149 0.000 1.120 25 Y CA 0.326 58.390 58.100 -0.060 0.000 1.416 25 Y CB 0.367 38.815 38.460 -0.020 0.000 1.210 25 Y HN 0.540 nan 8.280 nan 0.000 0.528 26 T N 4.858 119.301 114.554 -0.185 0.000 2.883 26 T HA 0.670 5.019 4.350 -0.001 0.000 0.296 26 T C -1.219 173.281 174.700 -0.332 0.000 1.117 26 T CA -0.746 61.146 62.100 -0.348 0.000 1.006 26 T CB 2.125 70.579 68.868 -0.691 0.000 1.191 26 T HN 0.531 nan 8.240 nan 0.000 0.508 27 I N -0.424 120.143 120.570 -0.005 0.000 3.093 27 I HA 0.563 4.732 4.170 -0.001 0.000 0.308 27 I C 0.517 176.825 176.117 0.319 0.000 1.303 27 I CA 0.238 61.673 61.300 0.225 0.000 0.975 27 I CB 1.647 39.741 38.000 0.158 0.000 1.286 27 I HN 0.923 nan 8.210 nan 0.000 0.459 28 G N 4.635 113.607 108.800 0.287 0.000 2.531 28 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.274 28 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.274 28 G C -0.167 174.828 174.900 0.159 0.000 1.159 28 G CA 0.262 45.470 45.100 0.181 0.000 0.969 28 G HN 0.710 nan 8.290 nan 0.000 0.554 29 I N 2.727 123.351 120.570 0.090 0.000 2.325 29 I HA 0.468 4.637 4.170 -0.001 0.000 0.285 29 I C 1.465 177.706 176.117 0.207 0.000 1.128 29 I CA 0.871 62.135 61.300 -0.060 0.000 1.261 29 I CB 0.143 37.759 38.000 -0.640 0.000 1.529 29 I HN 1.814 nan 8.210 nan 0.000 0.557 30 G N 2.701 111.689 108.800 0.312 0.000 2.179 30 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.257 30 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.257 30 G C 0.230 175.289 174.900 0.264 0.000 1.010 30 G CA 0.070 45.399 45.100 0.382 0.000 0.736 30 G HN 0.733 nan 8.290 nan 0.000 0.513 31 H N -0.194 118.973 119.070 0.162 0.000 2.934 31 H HA 0.512 5.068 4.556 -0.001 0.000 0.273 31 H C 0.748 176.073 175.328 -0.006 0.000 1.121 31 H CA -0.756 55.324 56.048 0.054 0.000 1.451 31 H CB 0.307 30.121 29.762 0.088 0.000 1.469 31 H HN 0.357 nan 8.280 nan 0.000 0.476 32 L N 5.473 126.432 121.223 -0.440 0.000 2.499 32 L HA 0.029 4.368 4.340 -0.001 0.000 0.273 32 L C -0.097 176.568 176.870 -0.341 0.000 1.195 32 L CA 0.548 55.201 54.840 -0.312 0.000 0.882 32 L CB 0.285 42.187 42.059 -0.262 0.000 1.133 32 L HN 0.871 nan 8.230 nan 0.000 0.483 33 L N 2.869 124.020 121.223 -0.121 0.000 2.269 33 L HA 0.267 4.606 4.340 -0.001 0.000 0.200 33 L C 0.737 177.581 176.870 -0.044 0.000 1.069 33 L CA 0.649 55.469 54.840 -0.033 0.000 0.804 33 L CB 0.029 42.119 42.059 0.051 0.000 0.987 33 L HN 0.787 nan 8.230 nan 0.000 0.468 34 T N -1.695 112.841 114.554 -0.031 0.000 2.893 34 T HA 0.200 4.550 4.350 -0.001 0.000 0.337 34 T C -0.446 174.191 174.700 -0.105 0.000 1.587 34 T CA -0.627 61.443 62.100 -0.050 0.000 1.066 34 T CB 1.536 70.421 68.868 0.029 0.000 1.414 34 T HN -0.018 nan 8.240 nan 0.000 0.488 35 K N 1.199 121.453 120.400 -0.244 0.000 2.404 35 K HA 0.192 4.512 4.320 -0.001 0.000 0.194 35 K C 0.971 177.538 176.600 -0.055 0.000 1.023 35 K CA -0.079 55.942 56.287 -0.444 0.000 1.094 35 K CB 0.374 32.457 32.500 -0.695 0.000 0.841 35 K HN 0.528 nan 8.250 nan 0.000 0.523 36 S N 1.417 117.134 115.700 0.029 0.000 2.585 36 S HA 0.136 4.606 4.470 -0.001 0.000 0.273 36 S C -1.815 172.906 174.600 0.202 0.000 1.339 36 S CA -1.255 57.002 58.200 0.095 0.000 1.028 36 S CB 0.872 64.112 63.200 0.068 0.000 0.906 36 S HN -0.127 nan 8.310 nan 0.000 0.528 37 P HA 0.084 nan 4.420 nan 0.000 0.233 37 P C 0.228 177.720 177.300 0.321 0.000 1.167 37 P CA 0.397 63.617 63.100 0.199 0.000 0.770 37 P CB -0.046 31.722 31.700 0.113 0.000 0.837 38 S N 0.204 116.041 115.700 0.227 0.000 2.474 38 S HA 0.156 4.625 4.470 -0.001 0.000 0.276 38 S C 1.063 175.661 174.600 -0.004 0.000 1.227 38 S CA -0.671 57.607 58.200 0.130 0.000 1.050 38 S CB 0.033 63.266 63.200 0.054 0.000 0.939 38 S HN -0.122 nan 8.310 nan 0.000 0.490 39 L N 5.974 127.119 121.223 -0.130 0.000 2.265 39 L HA 0.022 4.362 4.340 -0.001 0.000 0.215 39 L C 1.764 178.460 176.870 -0.291 0.000 1.117 39 L CA 1.727 56.275 54.840 -0.486 0.000 0.782 39 L CB -0.526 41.351 42.059 -0.304 0.000 0.914 39 L HN 0.668 nan 8.230 nan 0.000 0.441 40 N N -0.060 118.558 118.700 -0.137 0.000 2.207 40 N HA -0.024 4.715 4.740 -0.001 0.000 0.182 40 N C 1.844 177.306 175.510 -0.080 0.000 1.020 40 N CA 1.261 54.257 53.050 -0.091 0.000 0.858 40 N CB -0.231 38.228 38.487 -0.047 0.000 0.991 40 N HN 0.474 nan 8.380 nan 0.000 0.427 41 A N 1.263 124.047 122.820 -0.060 0.000 1.978 41 A HA -0.006 4.314 4.320 -0.001 0.000 0.220 41 A C 2.355 179.904 177.584 -0.059 0.000 1.170 41 A CA 1.809 53.824 52.037 -0.036 0.000 0.636 41 A CB -0.591 18.407 19.000 -0.002 0.000 0.810 41 A HN 0.316 nan 8.150 nan 0.000 0.448 42 A N -0.175 122.564 122.820 -0.135 0.000 1.898 42 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 42 A C 2.107 179.617 177.584 -0.123 0.000 1.181 42 A CA 1.768 53.703 52.037 -0.170 0.000 0.620 42 A CB -0.392 18.325 19.000 -0.472 0.000 0.819 42 A HN 0.529 nan 8.150 nan 0.000 0.442 43 K N -0.487 119.831 120.400 -0.137 0.000 2.097 43 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 43 K C 2.430 179.004 176.600 -0.045 0.000 1.050 43 K CA 1.255 57.492 56.287 -0.082 0.000 0.938 43 K CB -0.199 32.254 32.500 -0.079 0.000 0.718 43 K HN 0.418 nan 8.250 nan 0.000 0.442 44 S N 0.889 116.564 115.700 -0.042 0.000 2.356 44 S HA -0.154 4.315 4.470 -0.001 0.000 0.223 44 S C 1.794 176.388 174.600 -0.010 0.000 1.032 44 S CA 1.227 59.413 58.200 -0.023 0.000 1.005 44 S CB -0.083 63.104 63.200 -0.021 0.000 0.867 44 S HN 0.209 nan 8.310 nan 0.000 0.449 45 E N 1.195 121.390 120.200 -0.007 0.000 2.077 45 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 45 E C 2.353 178.970 176.600 0.028 0.000 0.989 45 E CA 1.126 57.535 56.400 0.015 0.000 0.800 45 E CB -0.669 29.044 29.700 0.021 0.000 0.746 45 E HN 0.576 nan 8.360 nan 0.000 0.452 46 A N 2.000 124.831 122.820 0.018 0.000 1.877 46 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 46 A C 1.841 179.429 177.584 0.007 0.000 1.186 46 A CA 1.875 53.925 52.037 0.022 0.000 0.620 46 A CB -0.424 18.584 19.000 0.014 0.000 0.822 46 A HN 0.085 nan 8.150 nan 0.000 0.443 47 D N -0.574 119.825 120.400 -0.001 0.000 2.144 47 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 47 D C 1.878 178.177 176.300 -0.001 0.000 0.984 47 D CA 1.631 55.629 54.000 -0.003 0.000 0.834 47 D CB -0.225 40.571 40.800 -0.006 0.000 0.955 47 D HN 0.667 nan 8.370 nan 0.000 0.465 48 K N 0.853 121.254 120.400 0.003 0.000 2.097 48 K HA -0.038 4.281 4.320 -0.001 0.000 0.205 48 K C 1.994 178.597 176.600 0.005 0.000 1.050 48 K CA 1.162 57.452 56.287 0.005 0.000 0.938 48 K CB 0.009 32.515 32.500 0.009 0.000 0.718 48 K HN -0.002 nan 8.250 nan 0.000 0.442 49 A N 1.146 123.971 122.820 0.008 0.000 1.933 49 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 49 A C 1.965 179.530 177.584 -0.032 0.000 1.175 49 A CA 1.247 53.278 52.037 -0.010 0.000 0.628 49 A CB -0.332 18.658 19.000 -0.018 0.000 0.814 49 A HN 0.321 nan 8.150 nan 0.000 0.444 50 I N -1.791 118.765 120.570 -0.024 0.000 2.867 50 I HA 0.123 4.293 4.170 -0.001 0.000 0.265 50 I C 1.790 177.901 176.117 -0.010 0.000 1.162 50 I CA 1.414 62.702 61.300 -0.020 0.000 1.471 50 I CB -1.379 36.613 38.000 -0.015 0.000 1.123 50 I HN 0.531 nan 8.210 nan 0.000 0.440 51 G N 2.726 111.522 108.800 -0.006 0.000 2.130 51 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 51 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 51 G C 0.327 175.225 174.900 -0.003 0.000 0.999 51 G CA 0.339 45.437 45.100 -0.004 0.000 0.686 51 G HN 0.612 nan 8.290 nan 0.000 0.515 52 R N -2.007 118.492 120.500 -0.003 0.000 2.728 52 R HA 0.492 4.831 4.340 -0.001 0.000 0.274 52 R C -1.078 175.220 176.300 -0.003 0.000 1.030 52 R CA -0.922 55.176 56.100 -0.003 0.000 0.876 52 R CB 0.127 30.425 30.300 -0.002 0.000 1.259 52 R HN 0.014 nan 8.270 nan 0.000 0.468 53 N N 0.663 119.361 118.700 -0.003 0.000 2.400 53 N HA 0.028 4.768 4.740 -0.001 0.000 0.267 53 N C 0.638 176.146 175.510 -0.003 0.000 1.208 53 N CA 0.458 53.506 53.050 -0.004 0.000 0.951 53 N CB 1.208 39.693 38.487 -0.004 0.000 1.227 53 N HN 0.670 nan 8.380 nan 0.000 0.488 54 T N -0.058 114.494 114.554 -0.004 0.000 3.051 54 T HA 0.044 4.394 4.350 -0.001 0.000 0.255 54 T C 0.939 175.638 174.700 -0.001 0.000 1.085 54 T CA -0.041 62.059 62.100 -0.001 0.000 1.109 54 T CB -0.047 68.823 68.868 0.002 0.000 0.921 54 T HN 0.493 nan 8.240 nan 0.000 0.488 55 N N 1.146 119.842 118.700 -0.007 0.000 2.714 55 N HA -0.172 4.568 4.740 -0.001 0.000 0.250 55 N C 0.940 176.446 175.510 -0.007 0.000 1.117 55 N CA 1.458 54.502 53.050 -0.008 0.000 0.719 55 N CB -1.657 36.827 38.487 -0.004 0.000 1.081 55 N HN 1.155 nan 8.380 nan 0.000 0.557 56 G N -2.698 106.097 108.800 -0.008 0.000 2.153 56 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.252 56 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.252 56 G C -0.097 174.816 174.900 0.022 0.000 0.994 56 G CA 0.512 45.611 45.100 -0.002 0.000 0.698 56 G HN 0.797 nan 8.290 nan 0.000 0.521 57 V N 1.592 121.518 119.914 0.020 0.000 2.656 57 V HA 0.792 4.912 4.120 -0.001 0.000 0.307 57 V C 0.540 176.649 176.094 0.025 0.000 1.051 57 V CA -0.401 61.916 62.300 0.029 0.000 0.893 57 V CB 1.878 33.715 31.823 0.023 0.000 0.999 57 V HN 0.661 nan 8.190 nan 0.000 0.426 58 I N 1.135 121.724 120.570 0.032 0.000 3.206 58 I HA 0.888 5.058 4.170 -0.001 0.000 0.313 58 I C 0.165 176.297 176.117 0.025 0.000 1.103 58 I CA -0.655 60.660 61.300 0.025 0.000 0.985 58 I CB 2.515 40.532 38.000 0.028 0.000 1.240 58 I HN 0.638 nan 8.210 nan 0.000 0.464 59 T N -1.417 113.149 114.554 0.019 0.000 2.912 59 T HA 0.326 4.675 4.350 -0.001 0.000 0.280 59 T C 0.756 175.469 174.700 0.021 0.000 0.989 59 T CA -0.557 61.553 62.100 0.017 0.000 0.995 59 T CB 1.903 70.778 68.868 0.012 0.000 1.077 59 T HN 0.879 nan 8.240 nan 0.000 0.531 60 K N 0.195 120.605 120.400 0.017 0.000 2.044 60 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 60 K C 1.502 178.118 176.600 0.027 0.000 1.049 60 K CA 2.103 58.402 56.287 0.019 0.000 0.927 60 K CB -0.396 32.111 32.500 0.012 0.000 0.713 60 K HN 0.631 nan 8.250 nan 0.000 0.443 61 D N 0.625 121.038 120.400 0.021 0.000 2.092 61 D HA -0.171 4.469 4.640 -0.001 0.000 0.193 61 D C 1.793 178.111 176.300 0.030 0.000 0.994 61 D CA 1.374 55.387 54.000 0.022 0.000 0.828 61 D CB -0.173 40.634 40.800 0.012 0.000 0.963 61 D HN 0.349 nan 8.370 nan 0.000 0.450 62 E N 0.267 120.481 120.200 0.023 0.000 2.058 62 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 62 E C 2.091 178.710 176.600 0.032 0.000 0.997 62 E CA 1.094 57.505 56.400 0.019 0.000 0.801 62 E CB -0.107 29.601 29.700 0.012 0.000 0.746 62 E HN 0.225 nan 8.360 nan 0.000 0.450 63 A N 1.305 124.151 122.820 0.044 0.000 1.883 63 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 63 A C 1.932 179.590 177.584 0.123 0.000 1.186 63 A CA 1.746 53.823 52.037 0.066 0.000 0.624 63 A CB -0.479 18.552 19.000 0.052 0.000 0.822 63 A HN 0.178 nan 8.150 nan 0.000 0.444 64 E N -0.784 119.493 120.200 0.127 0.000 2.150 64 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 64 E C 2.050 178.771 176.600 0.202 0.000 0.985 64 E CA 1.246 57.773 56.400 0.211 0.000 0.814 64 E CB -0.060 29.723 29.700 0.138 0.000 0.752 64 E HN 0.683 nan 8.360 nan 0.000 0.466 65 K N 0.928 121.397 120.400 0.115 0.000 2.057 65 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 65 K C 2.001 178.665 176.600 0.107 0.000 1.050 65 K CA 0.818 57.156 56.287 0.085 0.000 0.935 65 K CB 0.004 32.528 32.500 0.040 0.000 0.715 65 K HN 0.062 nan 8.250 nan 0.000 0.439 66 L N 0.267 121.542 121.223 0.087 0.000 2.046 66 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 66 L C 2.380 179.405 176.870 0.258 0.000 1.077 66 L CA 1.445 56.312 54.840 0.046 0.000 0.747 66 L CB -0.469 41.508 42.059 -0.135 0.000 0.896 66 L HN 0.281 nan 8.230 nan 0.000 0.432 67 F N 0.931 120.976 119.950 0.158 0.000 2.095 67 F HA -0.301 4.226 4.527 -0.001 0.000 0.298 67 F C 2.531 178.516 175.800 0.307 0.000 1.104 67 F CA 1.242 59.406 58.000 0.274 0.000 1.232 67 F CB -0.026 39.123 39.000 0.248 0.000 0.987 67 F HN 0.194 nan 8.300 nan 0.000 0.475 68 N N 0.653 119.528 118.700 0.292 0.000 2.104 68 N HA -0.238 4.501 4.740 -0.001 0.000 0.190 68 N C 1.659 177.264 175.510 0.157 0.000 1.024 68 N CA 1.782 54.947 53.050 0.192 0.000 0.853 68 N CB -0.634 37.913 38.487 0.100 0.000 1.008 68 N HN 0.538 nan 8.380 nan 0.000 0.424 69 Q N 0.298 120.187 119.800 0.148 0.000 2.119 69 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 69 Q C 1.120 177.199 176.000 0.131 0.000 0.972 69 Q CA 1.033 56.904 55.803 0.113 0.000 0.847 69 Q CB 0.011 28.803 28.738 0.089 0.000 0.903 69 Q HN 0.339 nan 8.270 nan 0.000 0.433 70 D N -0.060 120.468 120.400 0.213 0.000 2.144 70 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 70 D C 1.953 178.397 176.300 0.240 0.000 0.978 70 D CA 0.813 54.955 54.000 0.236 0.000 0.833 70 D CB -0.052 40.958 40.800 0.350 0.000 0.961 70 D HN 0.051 nan 8.370 nan 0.000 0.470 71 V N 1.035 121.049 119.914 0.166 0.000 2.358 71 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 71 V C 2.142 178.219 176.094 -0.028 0.000 1.047 71 V CA 1.791 64.067 62.300 -0.040 0.000 1.035 71 V CB -0.461 31.026 31.823 -0.559 0.000 0.658 71 V HN 0.084 nan 8.190 nan 0.000 0.452 72 D N 0.365 120.773 120.400 0.013 0.000 2.106 72 D HA -0.196 4.443 4.640 -0.001 0.000 0.191 72 D C 2.133 178.437 176.300 0.007 0.000 0.997 72 D CA 1.778 55.789 54.000 0.018 0.000 0.834 72 D CB -0.201 40.625 40.800 0.044 0.000 0.956 72 D HN 0.365 nan 8.370 nan 0.000 0.448 73 A N 0.428 123.263 122.820 0.026 0.000 1.908 73 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 73 A C 2.377 179.957 177.584 -0.007 0.000 1.181 73 A CA 2.449 54.492 52.037 0.010 0.000 0.627 73 A CB -1.186 17.826 19.000 0.021 0.000 0.818 73 A HN 0.346 nan 8.150 nan 0.000 0.445 74 A N -0.421 122.410 122.820 0.018 0.000 1.851 74 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 74 A C 2.253 179.808 177.584 -0.048 0.000 1.195 74 A CA 2.076 54.123 52.037 0.016 0.000 0.622 74 A CB -1.210 17.857 19.000 0.112 0.000 0.831 74 A HN 0.474 nan 8.150 nan 0.000 0.444 75 V N -0.045 119.826 119.914 -0.072 0.000 2.252 75 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 75 V C 2.642 178.631 176.094 -0.175 0.000 1.056 75 V CA 2.479 64.684 62.300 -0.158 0.000 1.022 75 V CB -0.905 30.844 31.823 -0.123 0.000 0.641 75 V HN 0.534 nan 8.190 nan 0.000 0.445 76 R N 0.038 120.478 120.500 -0.100 0.000 2.120 76 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 76 R C 2.440 178.691 176.300 -0.082 0.000 1.123 76 R CA 1.334 57.385 56.100 -0.082 0.000 0.975 76 R CB -0.756 29.517 30.300 -0.044 0.000 0.866 76 R HN 0.630 nan 8.270 nan 0.000 0.446 77 G N 0.902 109.658 108.800 -0.074 0.000 2.402 77 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 77 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 77 G C 1.416 176.268 174.900 -0.081 0.000 1.162 77 G CA 0.471 45.533 45.100 -0.063 0.000 0.777 77 G HN 0.160 nan 8.290 nan 0.000 0.539 78 I N 0.533 121.028 120.570 -0.125 0.000 2.179 78 I HA -0.152 4.017 4.170 -0.001 0.000 0.242 78 I C 2.605 178.627 176.117 -0.158 0.000 1.088 78 I CA 0.867 62.073 61.300 -0.156 0.000 1.357 78 I CB -0.194 37.625 38.000 -0.301 0.000 1.051 78 I HN 0.120 nan 8.210 nan 0.000 0.409 79 L N -0.142 120.960 121.223 -0.203 0.000 2.265 79 L HA -0.151 4.189 4.340 -0.001 0.000 0.215 79 L C 2.408 179.236 176.870 -0.069 0.000 1.117 79 L CA 1.066 55.823 54.840 -0.139 0.000 0.782 79 L CB -0.559 41.420 42.059 -0.134 0.000 0.914 79 L HN 0.170 nan 8.230 nan 0.000 0.441 80 R N -0.465 119.998 120.500 -0.062 0.000 2.280 80 R HA 0.073 4.412 4.340 -0.001 0.000 0.195 80 R C 0.604 176.889 176.300 -0.026 0.000 0.935 80 R CA -0.131 55.947 56.100 -0.036 0.000 1.033 80 R CB 0.099 30.379 30.300 -0.034 0.000 0.964 80 R HN 0.250 nan 8.270 nan 0.000 0.489 81 N N 0.497 119.180 118.700 -0.029 0.000 2.434 81 N HA 0.081 4.820 4.740 -0.001 0.000 0.272 81 N C 0.386 175.894 175.510 -0.003 0.000 1.040 81 N CA 0.121 53.161 53.050 -0.015 0.000 0.956 81 N CB 1.814 40.290 38.487 -0.017 0.000 1.108 81 N HN 0.000 nan 8.380 nan 0.000 0.481 82 A N 4.184 127.005 122.820 0.001 0.000 2.019 82 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 82 A C 1.854 179.447 177.584 0.014 0.000 1.164 82 A CA 1.377 53.418 52.037 0.008 0.000 0.644 82 A CB -0.005 18.998 19.000 0.006 0.000 0.805 82 A HN 0.718 nan 8.150 nan 0.000 0.449 83 K N -0.668 119.741 120.400 0.015 0.000 2.211 83 K HA 0.276 4.596 4.320 -0.001 0.000 0.201 83 K C 1.614 178.233 176.600 0.032 0.000 1.052 83 K CA 0.524 56.824 56.287 0.022 0.000 0.973 83 K CB -0.096 32.417 32.500 0.022 0.000 0.766 83 K HN 0.462 nan 8.250 nan 0.000 0.466 84 L N 0.226 121.467 121.223 0.030 0.000 2.202 84 L HA 0.035 4.375 4.340 -0.001 0.000 0.205 84 L C 2.314 179.232 176.870 0.080 0.000 1.083 84 L CA 0.729 55.597 54.840 0.047 0.000 0.790 84 L CB -0.264 41.809 42.059 0.023 0.000 0.942 84 L HN 0.078 nan 8.230 nan 0.000 0.452 85 K N 0.647 121.078 120.400 0.052 0.000 2.074 85 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 85 K C -0.570 176.105 176.600 0.125 0.000 1.048 85 K CA 1.719 58.051 56.287 0.075 0.000 0.926 85 K CB -0.691 31.828 32.500 0.032 0.000 0.713 85 K HN 0.178 nan 8.250 nan 0.000 0.444 86 P HA -0.102 nan 4.420 nan 0.000 0.217 86 P C 1.420 178.775 177.300 0.091 0.000 1.151 86 P CA 0.909 64.054 63.100 0.076 0.000 0.828 86 P CB 0.050 31.778 31.700 0.047 0.000 0.788 87 V N -0.988 118.987 119.914 0.102 0.000 2.261 87 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 87 V C 2.380 178.560 176.094 0.143 0.000 1.047 87 V CA 1.801 64.166 62.300 0.107 0.000 1.015 87 V CB -1.598 30.284 31.823 0.099 0.000 0.642 87 V HN 0.000 nan 8.190 nan 0.000 0.446 88 Y N 1.454 121.789 120.300 0.058 0.000 2.114 88 Y HA -0.325 4.223 4.550 -0.002 0.000 0.282 88 Y C 2.455 178.388 175.900 0.055 0.000 1.165 88 Y CA 2.293 60.429 58.100 0.060 0.000 1.148 88 Y CB -0.351 38.134 38.460 0.041 0.000 0.972 88 Y HN 0.300 nan 8.280 nan 0.000 0.504 89 D N -0.899 119.607 120.400 0.177 0.000 2.182 89 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 89 D C 2.380 178.697 176.300 0.027 0.000 0.986 89 D CA 1.617 55.676 54.000 0.097 0.000 0.847 89 D CB -0.443 40.424 40.800 0.112 0.000 0.942 89 D HN 0.482 nan 8.370 nan 0.000 0.467 90 S N -0.789 114.935 115.700 0.039 0.000 2.496 90 S HA 0.023 4.493 4.470 -0.001 0.000 0.224 90 S C 0.976 175.606 174.600 0.050 0.000 0.996 90 S CA -0.113 58.113 58.200 0.043 0.000 0.927 90 S CB -0.058 63.174 63.200 0.053 0.000 0.774 90 S HN 0.083 nan 8.310 nan 0.000 0.524 91 L N 2.764 123.988 121.223 0.002 0.000 2.399 91 L HA 0.405 4.744 4.340 -0.001 0.000 0.265 91 L C 0.553 177.377 176.870 -0.077 0.000 1.089 91 L CA -0.987 53.858 54.840 0.009 0.000 0.802 91 L CB 0.658 42.695 42.059 -0.036 0.000 1.180 91 L HN 0.383 nan 8.230 nan 0.000 0.454 92 D N 0.933 121.290 120.400 -0.072 0.000 2.414 92 D HA 0.094 4.733 4.640 -0.001 0.000 0.251 92 D C 0.788 176.990 176.300 -0.164 0.000 1.252 92 D CA -0.143 53.793 54.000 -0.106 0.000 0.999 92 D CB 1.277 42.013 40.800 -0.108 0.000 1.093 92 D HN 0.561 nan 8.370 nan 0.000 0.515 93 A N 0.389 123.131 122.820 -0.131 0.000 1.908 93 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 93 A C 2.400 179.883 177.584 -0.169 0.000 1.181 93 A CA 1.723 53.691 52.037 -0.115 0.000 0.627 93 A CB -0.963 18.021 19.000 -0.026 0.000 0.818 93 A HN 0.436 nan 8.150 nan 0.000 0.445 94 V N -0.033 119.710 119.914 -0.286 0.000 2.261 94 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 94 V C 2.602 178.366 176.094 -0.550 0.000 1.047 94 V CA 2.269 64.220 62.300 -0.581 0.000 1.015 94 V CB -0.863 30.486 31.823 -0.790 0.000 0.642 94 V HN 0.538 nan 8.190 nan 0.000 0.446 95 R N -0.276 119.965 120.500 -0.431 0.000 2.120 95 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 95 R C 2.515 178.664 176.300 -0.252 0.000 1.123 95 R CA 1.192 57.073 56.100 -0.364 0.000 0.975 95 R CB -0.356 29.817 30.300 -0.213 0.000 0.866 95 R HN 0.485 nan 8.270 nan 0.000 0.446 96 R N 0.479 120.834 120.500 -0.241 0.000 2.091 96 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 96 R C 2.365 178.627 176.300 -0.063 0.000 1.136 96 R CA 1.483 57.443 56.100 -0.234 0.000 0.959 96 R CB -0.414 29.611 30.300 -0.459 0.000 0.856 96 R HN 0.213 nan 8.270 nan 0.000 0.437 97 A N 1.208 123.958 122.820 -0.117 0.000 1.940 97 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 97 A C 2.366 179.868 177.584 -0.138 0.000 1.176 97 A CA 1.744 53.749 52.037 -0.052 0.000 0.631 97 A CB -0.630 18.429 19.000 0.099 0.000 0.814 97 A HN 0.421 nan 8.150 nan 0.000 0.446 98 A N -0.606 122.003 122.820 -0.351 0.000 1.902 98 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 98 A C 2.143 179.557 177.584 -0.282 0.000 1.181 98 A CA 1.733 53.438 52.037 -0.554 0.000 0.623 98 A CB -0.578 17.546 19.000 -1.459 0.000 0.818 98 A HN 0.671 nan 8.150 nan 0.000 0.443 99 L N -0.119 121.078 121.223 -0.044 0.000 2.093 99 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 99 L C 2.202 179.144 176.870 0.120 0.000 1.085 99 L CA 1.497 56.473 54.840 0.227 0.000 0.755 99 L CB -0.329 41.937 42.059 0.345 0.000 0.904 99 L HN 0.436 nan 8.230 nan 0.000 0.435 100 I N -0.294 120.339 120.570 0.104 0.000 2.226 100 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 100 I C 2.371 178.529 176.117 0.068 0.000 1.100 100 I CA 1.372 62.717 61.300 0.075 0.000 1.374 100 I CB -0.659 37.370 38.000 0.048 0.000 1.057 100 I HN 0.447 nan 8.210 nan 0.000 0.413 101 N N 1.526 120.243 118.700 0.029 0.000 2.043 101 N HA -0.213 4.527 4.740 -0.001 0.000 0.193 101 N C 1.974 177.554 175.510 0.118 0.000 1.037 101 N CA 1.892 54.975 53.050 0.056 0.000 0.851 101 N CB -0.155 38.353 38.487 0.035 0.000 1.027 101 N HN 0.266 nan 8.380 nan 0.000 0.422 102 M N 0.056 119.680 119.600 0.041 0.000 2.080 102 M HA -0.159 4.320 4.480 -0.001 0.000 0.260 102 M C 2.245 178.507 176.300 -0.063 0.000 1.068 102 M CA 1.270 56.508 55.300 -0.103 0.000 1.109 102 M CB -0.260 32.155 32.600 -0.310 0.000 1.342 102 M HN -0.037 nan 8.290 nan 0.000 0.405 103 V N -0.178 119.735 119.914 -0.003 0.000 2.343 103 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 103 V C 2.106 178.249 176.094 0.082 0.000 1.051 103 V CA 1.899 64.207 62.300 0.013 0.000 1.036 103 V CB -0.842 30.989 31.823 0.013 0.000 0.654 103 V HN 0.385 nan 8.190 nan 0.000 0.451 104 F N 0.610 120.555 119.950 -0.009 0.000 2.134 104 F HA -0.225 4.302 4.527 -0.002 0.000 0.299 104 F C 2.561 178.387 175.800 0.044 0.000 1.097 104 F CA 2.341 60.357 58.000 0.027 0.000 1.264 104 F CB -0.169 38.865 39.000 0.056 0.000 1.001 104 F HN 0.128 nan 8.300 nan 0.000 0.479 105 Q N 0.043 120.030 119.800 0.311 0.000 2.049 105 Q HA -0.163 4.177 4.340 -0.001 0.000 0.198 105 Q C 1.941 177.995 176.000 0.089 0.000 0.971 105 Q CA 1.953 57.894 55.803 0.229 0.000 0.833 105 Q CB -0.071 28.829 28.738 0.270 0.000 0.896 105 Q HN 0.624 nan 8.270 nan 0.000 0.434 106 M N -2.547 117.065 119.600 0.020 0.000 2.306 106 M HA 0.409 4.888 4.480 -0.001 0.000 0.292 106 M C 0.351 176.639 176.300 -0.021 0.000 1.018 106 M CA 0.461 55.760 55.300 -0.002 0.000 1.007 106 M CB 1.425 34.008 32.600 -0.028 0.000 1.510 106 M HN 0.101 nan 8.290 nan 0.000 0.537 107 G N 2.048 110.825 108.800 -0.039 0.000 2.733 107 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.686 107 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.686 107 G C -0.080 174.799 174.900 -0.034 0.000 1.373 107 G CA 0.072 45.146 45.100 -0.044 0.000 0.838 107 G HN 0.576 nan 8.290 nan 0.000 0.588 108 E N -0.364 119.817 120.200 -0.031 0.000 2.085 108 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 108 E C 2.497 179.093 176.600 -0.007 0.000 0.994 108 E CA 2.112 58.498 56.400 -0.023 0.000 0.801 108 E CB -0.189 29.495 29.700 -0.027 0.000 0.743 108 E HN 0.643 nan 8.360 nan 0.000 0.453 109 T N -0.079 114.473 114.554 -0.004 0.000 2.708 109 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 109 T C 1.728 176.452 174.700 0.040 0.000 1.037 109 T CA 1.255 63.362 62.100 0.013 0.000 1.146 109 T CB -0.748 68.123 68.868 0.005 0.000 0.865 109 T HN 0.409 nan 8.240 nan 0.000 0.435 110 G N 1.380 110.207 108.800 0.045 0.000 2.480 110 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.216 110 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.216 110 G C 1.726 176.729 174.900 0.172 0.000 1.200 110 G CA 1.125 46.288 45.100 0.105 0.000 0.782 110 G HN 0.429 nan 8.290 nan 0.000 0.554 111 V N 1.810 121.741 119.914 0.028 0.000 2.332 111 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 111 V C 3.355 179.505 176.094 0.093 0.000 1.055 111 V CA 2.093 64.357 62.300 -0.061 0.000 1.038 111 V CB -1.052 30.668 31.823 -0.171 0.000 0.651 111 V HN 0.501 nan 8.190 nan 0.000 0.450 112 A N 0.558 123.419 122.820 0.069 0.000 2.024 112 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 112 A C 2.289 179.933 177.584 0.100 0.000 1.164 112 A CA 1.759 53.837 52.037 0.067 0.000 0.643 112 A CB -0.988 18.033 19.000 0.035 0.000 0.806 112 A HN 0.582 nan 8.150 nan 0.000 0.451 113 G N -1.988 106.898 108.800 0.143 0.000 2.679 113 G HA2 0.052 4.011 3.960 -0.001 0.000 0.212 113 G HA3 0.052 4.011 3.960 -0.001 0.000 0.212 113 G C 0.580 175.537 174.900 0.096 0.000 1.137 113 G CA -0.011 45.149 45.100 0.100 0.000 0.787 113 G HN 0.471 nan 8.290 nan 0.000 0.534 114 F N 2.156 122.085 119.950 -0.035 0.000 2.783 114 F HA 0.146 4.672 4.527 -0.002 0.000 0.338 114 F C 2.062 177.841 175.800 -0.035 0.000 1.178 114 F CA -0.470 57.508 58.000 -0.036 0.000 1.343 114 F CB -0.191 38.771 39.000 -0.063 0.000 1.496 114 F HN -0.035 nan 8.300 nan 0.000 0.583 115 T N -0.398 114.199 114.554 0.071 0.000 2.592 115 T HA -0.303 4.047 4.350 -0.001 0.000 0.267 115 T C 1.936 176.651 174.700 0.025 0.000 1.060 115 T CA 1.946 64.067 62.100 0.036 0.000 1.167 115 T CB -0.142 68.730 68.868 0.006 0.000 0.863 115 T HN 0.393 nan 8.240 nan 0.000 0.431 116 N N 0.851 119.558 118.700 0.012 0.000 2.188 116 N HA -0.006 4.733 4.740 -0.001 0.000 0.184 116 N C 2.222 177.737 175.510 0.009 0.000 1.018 116 N CA 1.041 54.092 53.050 0.001 0.000 0.858 116 N CB -0.527 37.953 38.487 -0.012 0.000 0.989 116 N HN 0.319 nan 8.380 nan 0.000 0.426 117 S N 1.488 117.216 115.700 0.046 0.000 2.368 117 S HA 0.042 4.511 4.470 -0.001 0.000 0.224 117 S C 2.177 176.763 174.600 -0.023 0.000 1.029 117 S CA 0.544 58.765 58.200 0.034 0.000 0.988 117 S CB -0.277 62.995 63.200 0.120 0.000 0.838 117 S HN 0.230 nan 8.310 nan 0.000 0.462 118 L N 1.195 122.421 121.223 0.004 0.000 2.042 118 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 118 L C 2.775 179.629 176.870 -0.026 0.000 1.076 118 L CA 1.465 56.293 54.840 -0.020 0.000 0.749 118 L CB -0.479 41.590 42.059 0.016 0.000 0.893 118 L HN 0.280 nan 8.230 nan 0.000 0.432 119 R N 0.234 120.722 120.500 -0.021 0.000 2.096 119 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 119 R C 2.255 178.516 176.300 -0.065 0.000 1.127 119 R CA 1.398 57.477 56.100 -0.034 0.000 0.968 119 R CB -0.110 30.173 30.300 -0.028 0.000 0.861 119 R HN 0.310 nan 8.270 nan 0.000 0.440 120 M N 0.277 119.835 119.600 -0.069 0.000 2.254 120 M HA -0.096 4.384 4.480 -0.001 0.000 0.265 120 M C 2.108 178.314 176.300 -0.157 0.000 1.066 120 M CA 1.262 56.499 55.300 -0.106 0.000 1.123 120 M CB -0.003 32.551 32.600 -0.076 0.000 1.388 120 M HN 0.171 nan 8.290 nan 0.000 0.425 121 L N -0.364 120.796 121.223 -0.104 0.000 2.056 121 L HA -0.226 4.113 4.340 -0.001 0.000 0.207 121 L C 2.596 179.411 176.870 -0.092 0.000 1.078 121 L CA 1.369 56.179 54.840 -0.049 0.000 0.749 121 L CB -0.626 41.420 42.059 -0.022 0.000 0.901 121 L HN 0.368 nan 8.230 nan 0.000 0.433 122 Q N -0.033 119.728 119.800 -0.064 0.000 2.135 122 Q HA -0.264 4.076 4.340 -0.001 0.000 0.204 122 Q C 2.049 177.974 176.000 -0.125 0.000 0.981 122 Q CA 1.582 57.354 55.803 -0.051 0.000 0.856 122 Q CB 0.067 28.789 28.738 -0.027 0.000 0.902 122 Q HN 0.533 nan 8.270 nan 0.000 0.425 123 Q N -0.219 119.470 119.800 -0.185 0.000 2.482 123 Q HA -0.017 4.323 4.340 -0.001 0.000 0.209 123 Q C -0.385 175.375 176.000 -0.398 0.000 0.961 123 Q CA 0.384 56.052 55.803 -0.226 0.000 0.945 123 Q CB 0.383 29.011 28.738 -0.183 0.000 1.012 123 Q HN 0.224 nan 8.270 nan 0.000 0.515 124 K N 0.128 120.115 120.400 -0.688 0.000 3.192 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.278 124 K C -0.675 175.105 176.600 -1.368 0.000 1.164 124 K CA 0.541 55.965 56.287 -1.438 0.000 0.816 124 K CB -1.430 30.562 32.500 -0.845 0.000 1.256 124 K HN 0.242 nan 8.250 nan 0.000 0.497 125 R N 0.396 120.394 120.500 -0.836 0.000 3.070 125 R HA 0.121 4.460 4.340 -0.001 0.000 0.252 125 R C 0.723 176.870 176.300 -0.255 0.000 1.370 125 R CA -0.391 55.434 56.100 -0.458 0.000 1.482 125 R CB -0.139 30.009 30.300 -0.253 0.000 1.220 125 R HN 0.270 nan 8.270 nan 0.000 0.622 126 W N 0.915 122.215 121.300 -0.000 0.000 2.317 126 W HA -0.220 4.440 4.660 0.000 0.000 0.318 126 W C 1.229 177.758 176.519 0.017 0.000 1.227 126 W CA 0.559 57.913 57.345 0.015 0.000 1.269 126 W CB -0.098 29.380 29.460 0.030 0.000 1.155 126 W HN 0.378 nan 8.180 nan 0.000 0.484 127 D N 0.224 120.753 120.400 0.214 0.000 2.117 127 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 127 D C 1.830 178.176 176.300 0.076 0.000 0.987 127 D CA 1.757 55.833 54.000 0.126 0.000 0.829 127 D CB -0.617 40.236 40.800 0.088 0.000 0.961 127 D HN 0.334 nan 8.370 nan 0.000 0.460 128 E N 0.717 120.940 120.200 0.038 0.000 2.106 128 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 128 E C 2.112 178.725 176.600 0.022 0.000 0.984 128 E CA 0.990 57.397 56.400 0.012 0.000 0.806 128 E CB -0.138 29.549 29.700 -0.021 0.000 0.750 128 E HN 0.219 nan 8.360 nan 0.000 0.458 129 A N 1.779 124.620 122.820 0.034 0.000 1.933 129 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 129 A C 2.441 180.068 177.584 0.071 0.000 1.175 129 A CA 1.651 53.709 52.037 0.035 0.000 0.628 129 A CB -0.661 18.363 19.000 0.040 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.444 130 A N -0.596 122.291 122.820 0.111 0.000 1.902 130 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 130 A C 2.235 179.857 177.584 0.062 0.000 1.181 130 A CA 1.756 53.867 52.037 0.124 0.000 0.623 130 A CB -0.908 18.177 19.000 0.141 0.000 0.818 130 A HN 0.371 nan 8.150 nan 0.000 0.443 131 V N 1.096 121.029 119.914 0.032 0.000 2.295 131 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 131 V C 2.520 178.607 176.094 -0.012 0.000 1.049 131 V CA 2.173 64.466 62.300 -0.012 0.000 1.024 131 V CB -0.930 30.888 31.823 -0.008 0.000 0.648 131 V HN 0.741 nan 8.190 nan 0.000 0.447 132 N N 0.186 118.898 118.700 0.020 0.000 2.120 132 N HA -0.155 4.584 4.740 -0.001 0.000 0.188 132 N C 1.907 177.475 175.510 0.097 0.000 1.024 132 N CA 1.549 54.620 53.050 0.035 0.000 0.852 132 N CB -0.107 38.401 38.487 0.035 0.000 1.003 132 N HN 0.424 nan 8.380 nan 0.000 0.424 133 L N 0.823 122.145 121.223 0.164 0.000 2.127 133 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 133 L C 2.530 179.600 176.870 0.332 0.000 1.089 133 L CA 1.183 56.242 54.840 0.364 0.000 0.757 133 L CB -0.398 41.907 42.059 0.410 0.000 0.899 133 L HN 0.188 nan 8.230 nan 0.000 0.434 134 A N -0.350 122.477 122.820 0.011 0.000 2.067 134 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 134 A C 1.291 178.720 177.584 -0.258 0.000 1.158 134 A CA 0.815 52.585 52.037 -0.445 0.000 0.661 134 A CB -0.268 18.235 19.000 -0.828 0.000 0.801 134 A HN 0.288 nan 8.150 nan 0.000 0.452 135 K N 1.868 122.234 120.400 -0.057 0.000 2.307 135 K HA 0.253 4.572 4.320 -0.001 0.000 0.240 135 K C -0.675 175.963 176.600 0.063 0.000 1.214 135 K CA 0.190 56.471 56.287 -0.009 0.000 1.149 135 K CB -0.119 32.370 32.500 -0.019 0.000 1.668 135 K HN 0.489 nan 8.250 nan 0.000 0.314 136 S N -0.807 114.993 115.700 0.167 0.000 2.579 136 S HA 0.299 4.768 4.470 -0.001 0.000 0.272 136 S C 0.574 175.333 174.600 0.265 0.000 1.141 136 S CA -1.193 57.135 58.200 0.214 0.000 0.843 136 S CB 2.110 65.584 63.200 0.456 0.000 1.122 136 S HN 0.511 nan 8.310 nan 0.000 0.468 137 R N -0.156 120.473 120.500 0.214 0.000 2.105 137 R HA -0.143 4.196 4.340 -0.001 0.000 0.239 137 R C 1.850 178.331 176.300 0.302 0.000 1.135 137 R CA 2.118 58.343 56.100 0.208 0.000 0.967 137 R CB -0.453 29.948 30.300 0.168 0.000 0.861 137 R HN 0.800 nan 8.270 nan 0.000 0.442 138 W N 0.601 122.032 121.300 0.219 0.000 2.301 138 W HA -0.333 4.327 4.660 0.000 0.000 0.325 138 W C 1.921 178.571 176.519 0.219 0.000 1.250 138 W CA 2.111 59.602 57.345 0.244 0.000 1.261 138 W CB -1.049 28.632 29.460 0.367 0.000 1.157 138 W HN 0.213 nan 8.180 nan 0.000 0.473 139 Y N 1.523 121.848 120.300 0.042 0.000 2.181 139 Y HA -0.244 4.306 4.550 -0.001 0.000 0.288 139 Y C 2.166 177.988 175.900 -0.130 0.000 1.146 139 Y CA 2.718 60.665 58.100 -0.255 0.000 1.164 139 Y CB -0.930 37.483 38.460 -0.078 0.000 0.982 139 Y HN 0.049 nan 8.280 nan 0.000 0.515 140 N N -0.612 118.168 118.700 0.134 0.000 2.244 140 N HA -0.172 4.567 4.740 -0.001 0.000 0.183 140 N C 1.676 177.152 175.510 -0.057 0.000 1.016 140 N CA 1.335 54.405 53.050 0.033 0.000 0.866 140 N CB -0.067 38.487 38.487 0.112 0.000 0.980 140 N HN 0.359 nan 8.380 nan 0.000 0.430 141 Q N -0.354 119.434 119.800 -0.019 0.000 2.062 141 Q HA 0.035 4.374 4.340 -0.001 0.000 0.196 141 Q C 0.527 176.476 176.000 -0.086 0.000 0.967 141 Q CA 1.160 56.950 55.803 -0.020 0.000 0.832 141 Q CB -0.264 28.506 28.738 0.054 0.000 0.899 141 Q HN 0.427 nan 8.270 nan 0.000 0.442 142 T N -1.330 113.127 114.554 -0.162 0.000 3.401 142 T HA 0.301 4.650 4.350 -0.001 0.000 0.341 142 T C -2.291 172.176 174.700 -0.389 0.000 1.674 142 T CA -1.638 60.342 62.100 -0.200 0.000 1.600 142 T CB 1.373 70.186 68.868 -0.091 0.000 0.974 142 T HN -0.084 nan 8.240 nan 0.000 0.672 143 P HA -0.084 nan 4.420 nan 0.000 0.217 143 P C 1.218 178.230 177.300 -0.479 0.000 1.150 143 P CA 1.026 63.717 63.100 -0.683 0.000 0.832 143 P CB 0.245 31.588 31.700 -0.594 0.000 0.787 144 N N -0.083 118.442 118.700 -0.291 0.000 2.142 144 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 144 N C 2.030 177.430 175.510 -0.184 0.000 1.023 144 N CA 0.937 53.864 53.050 -0.204 0.000 0.852 144 N CB -0.682 37.721 38.487 -0.141 0.000 0.998 144 N HN 0.189 nan 8.380 nan 0.000 0.424 145 R N 1.068 121.472 120.500 -0.159 0.000 2.073 145 R HA -0.011 4.329 4.340 -0.001 0.000 0.234 145 R C 2.098 178.330 176.300 -0.112 0.000 1.134 145 R CA 1.474 57.531 56.100 -0.071 0.000 0.952 145 R CB -0.304 30.007 30.300 0.018 0.000 0.850 145 R HN 0.127 nan 8.270 nan 0.000 0.433 146 A N 1.421 124.005 122.820 -0.395 0.000 1.873 146 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 146 A C 2.065 179.507 177.584 -0.236 0.000 1.193 146 A CA 2.049 53.649 52.037 -0.729 0.000 0.629 146 A CB -0.542 17.658 19.000 -1.333 0.000 0.826 146 A HN 0.437 nan 8.150 nan 0.000 0.447 147 K N -0.755 119.552 120.400 -0.155 0.000 2.103 147 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 147 K C 2.320 178.916 176.600 -0.007 0.000 1.048 147 K CA 1.641 57.929 56.287 0.001 0.000 0.930 147 K CB -0.208 32.276 32.500 -0.027 0.000 0.716 147 K HN 0.441 nan 8.250 nan 0.000 0.444 148 R N 0.333 120.787 120.500 -0.077 0.000 2.081 148 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 148 R C 2.332 178.667 176.300 0.058 0.000 1.131 148 R CA 1.275 57.295 56.100 -0.133 0.000 0.960 148 R CB -0.476 29.566 30.300 -0.430 0.000 0.856 148 R HN 0.014 nan 8.270 nan 0.000 0.436 149 V N 1.509 121.529 119.914 0.177 0.000 2.295 149 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 149 V C 2.278 178.517 176.094 0.243 0.000 1.049 149 V CA 1.703 64.159 62.300 0.260 0.000 1.024 149 V CB -0.371 31.736 31.823 0.474 0.000 0.648 149 V HN 0.265 nan 8.190 nan 0.000 0.447 150 I N -0.037 120.738 120.570 0.342 0.000 2.286 150 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 150 I C 2.489 178.749 176.117 0.238 0.000 1.115 150 I CA 1.841 63.371 61.300 0.384 0.000 1.392 150 I CB -0.582 37.605 38.000 0.311 0.000 1.065 150 I HN 0.313 nan 8.210 nan 0.000 0.418 151 T N -0.178 114.453 114.554 0.128 0.000 2.821 151 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 151 T C 1.888 176.594 174.700 0.010 0.000 1.046 151 T CA 1.813 63.950 62.100 0.062 0.000 1.139 151 T CB -0.283 68.599 68.868 0.023 0.000 0.871 151 T HN 0.375 nan 8.240 nan 0.000 0.454 152 T N 1.580 116.124 114.554 -0.016 0.000 2.720 152 T HA -0.030 4.319 4.350 -0.001 0.000 0.268 152 T C 1.577 176.129 174.700 -0.245 0.000 1.037 152 T CA 1.119 63.115 62.100 -0.173 0.000 1.144 152 T CB -0.533 68.213 68.868 -0.203 0.000 0.864 152 T HN 0.396 nan 8.240 nan 0.000 0.444 153 F N 0.839 120.725 119.950 -0.107 0.000 2.146 153 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 153 F C 2.853 178.518 175.800 -0.225 0.000 1.096 153 F CA 0.751 58.660 58.000 -0.151 0.000 1.275 153 F CB -0.094 38.926 39.000 0.033 0.000 1.008 153 F HN -0.061 nan 8.300 nan 0.000 0.480 154 R N 0.092 120.659 120.500 0.112 0.000 2.073 154 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 154 R C 2.310 178.543 176.300 -0.111 0.000 1.134 154 R CA 2.062 58.208 56.100 0.077 0.000 0.952 154 R CB -0.469 29.897 30.300 0.109 0.000 0.850 154 R HN 0.372 nan 8.270 nan 0.000 0.433 155 T N -4.276 110.186 114.554 -0.154 0.000 3.031 155 T HA 0.130 4.480 4.350 -0.001 0.000 0.254 155 T C 1.336 175.853 174.700 -0.305 0.000 1.060 155 T CA 0.782 62.769 62.100 -0.189 0.000 1.135 155 T CB 0.394 69.198 68.868 -0.107 0.000 0.896 155 T HN 0.394 nan 8.240 nan 0.000 0.472 156 G N 1.732 110.293 108.800 -0.399 0.000 2.160 156 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.251 156 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.251 156 G C 0.241 174.902 174.900 -0.399 0.000 1.008 156 G CA 0.855 45.683 45.100 -0.452 0.000 0.724 156 G HN 1.284 nan 8.290 nan 0.000 0.514 157 T N -4.680 109.664 114.554 -0.350 0.000 2.888 157 T HA 0.593 4.942 4.350 -0.001 0.000 0.288 157 T C 0.396 174.901 174.700 -0.325 0.000 1.063 157 T CA -0.520 61.401 62.100 -0.298 0.000 1.010 157 T CB 1.390 70.193 68.868 -0.109 0.000 1.214 157 T HN 0.289 nan 8.240 nan 0.000 0.533 158 W N 0.261 121.563 121.300 0.003 0.000 3.330 158 W HA 0.238 4.898 4.660 -0.000 0.000 0.348 158 W C 0.956 177.535 176.519 0.101 0.000 1.205 158 W CA -0.585 56.800 57.345 0.066 0.000 1.841 158 W CB 0.124 29.602 29.460 0.031 0.000 1.084 158 W HN 0.736 nan 8.180 nan 0.000 0.665 159 D N 0.927 121.446 120.400 0.199 0.000 2.149 159 D HA -0.237 4.403 4.640 -0.001 0.000 0.194 159 D C 2.213 178.581 176.300 0.113 0.000 1.001 159 D CA 1.816 55.897 54.000 0.136 0.000 0.849 159 D CB -0.610 40.225 40.800 0.059 0.000 0.939 159 D HN 0.203 nan 8.370 nan 0.000 0.449 160 A N -0.557 122.316 122.820 0.089 0.000 2.172 160 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 160 A C 1.301 178.758 177.584 -0.212 0.000 1.154 160 A CA 0.855 52.843 52.037 -0.082 0.000 0.701 160 A CB -0.556 18.340 19.000 -0.172 0.000 0.789 160 A HN 0.295 nan 8.150 nan 0.000 0.465 161 Y N -0.513 119.854 120.300 0.111 0.000 2.467 161 Y HA 0.245 4.795 4.550 -0.001 0.000 0.250 161 Y C 0.879 176.814 175.900 0.058 0.000 1.155 161 Y CA -0.083 58.073 58.100 0.093 0.000 1.249 161 Y CB 0.378 38.922 38.460 0.139 0.000 1.146 161 Y HN 0.145 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.500 120.400 0.167 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.349 56.287 0.102 0.000 0.838 162 K CB 0.000 32.560 32.500 0.100 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543