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 147l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM MQQKRWDEAA VNVAKSRWYN QTPNRAKRVI DATA SEQUENCE TTLRTGTWDA 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 0.000 175.807 176.300 -0.821 0.000 1.140 1 M CA 0.000 54.812 55.300 -0.814 0.000 0.988 1 M CB 0.000 31.735 32.600 -1.442 0.000 1.302 2 N N 2.063 120.367 118.700 -0.660 0.000 2.934 2 N HA 0.511 5.251 4.740 -0.000 0.000 0.253 2 N C -0.051 175.321 175.510 -0.229 0.000 1.466 2 N CA -0.720 52.142 53.050 -0.314 0.000 0.858 2 N CB 0.388 38.839 38.487 -0.061 0.000 1.459 2 N HN 0.597 nan 8.380 nan 0.000 0.532 3 I N -0.277 120.272 120.570 -0.034 0.000 2.194 3 I HA -0.095 4.074 4.170 -0.000 0.000 0.246 3 I C 1.178 177.179 176.117 -0.193 0.000 1.093 3 I CA 1.547 62.780 61.300 -0.112 0.000 1.355 3 I CB -0.467 37.434 38.000 -0.166 0.000 1.046 3 I HN 0.618 nan 8.210 nan 0.000 0.413 4 F N 0.936 120.819 119.950 -0.112 0.000 2.102 4 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 4 F C 2.529 178.379 175.800 0.083 0.000 1.105 4 F CA 1.976 59.949 58.000 -0.044 0.000 1.239 4 F CB -0.729 38.206 39.000 -0.107 0.000 0.991 4 F HN 0.116 nan 8.300 nan 0.000 0.474 5 E N -0.221 120.065 120.200 0.144 0.000 2.110 5 E HA -0.256 4.093 4.350 -0.000 0.000 0.193 5 E C 2.222 178.795 176.600 -0.044 0.000 0.988 5 E CA 1.269 57.684 56.400 0.025 0.000 0.804 5 E CB -0.291 29.346 29.700 -0.105 0.000 0.745 5 E HN 0.415 nan 8.360 nan 0.000 0.458 6 M N 0.742 120.238 119.600 -0.173 0.000 2.067 6 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 6 M C 2.155 178.418 176.300 -0.061 0.000 1.069 6 M CA 1.540 56.674 55.300 -0.277 0.000 1.117 6 M CB -0.036 32.345 32.600 -0.366 0.000 1.334 6 M HN 0.139 nan 8.290 nan 0.000 0.407 7 L N -0.226 120.974 121.223 -0.038 0.000 2.141 7 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 7 L C 2.580 179.418 176.870 -0.054 0.000 1.094 7 L CA 0.958 55.766 54.840 -0.054 0.000 0.763 7 L CB -0.563 41.387 42.059 -0.181 0.000 0.908 7 L HN 0.339 nan 8.230 nan 0.000 0.437 8 R N 0.761 121.266 120.500 0.008 0.000 2.152 8 R HA -0.124 4.215 4.340 -0.000 0.000 0.232 8 R C 1.913 178.197 176.300 -0.026 0.000 1.117 8 R CA 1.542 57.593 56.100 -0.081 0.000 0.981 8 R CB -0.423 29.885 30.300 0.013 0.000 0.870 8 R HN 0.313 nan 8.270 nan 0.000 0.451 9 I N 0.024 120.621 120.570 0.046 0.000 2.333 9 I HA -0.164 4.006 4.170 -0.000 0.000 0.246 9 I C 1.316 177.493 176.117 0.101 0.000 1.106 9 I CA 1.216 62.572 61.300 0.094 0.000 1.411 9 I CB -0.224 37.895 38.000 0.198 0.000 1.082 9 I HN 0.141 nan 8.210 nan 0.000 0.420 10 D N 0.503 120.988 120.400 0.141 0.000 2.183 10 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 10 D C 2.022 178.374 176.300 0.087 0.000 0.969 10 D CA 1.062 55.145 54.000 0.138 0.000 0.842 10 D CB 0.041 40.960 40.800 0.199 0.000 0.957 10 D HN 0.313 nan 8.370 nan 0.000 0.484 11 E N -0.168 120.060 120.200 0.047 0.000 2.340 11 E HA 0.230 4.580 4.350 -0.000 0.000 0.198 11 E C 1.346 177.951 176.600 0.008 0.000 0.961 11 E CA 0.473 56.907 56.400 0.057 0.000 0.905 11 E CB 0.785 30.519 29.700 0.058 0.000 0.884 11 E HN 0.176 nan 8.360 nan 0.000 0.491 12 G N 1.616 110.393 108.800 -0.038 0.000 2.782 12 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.228 12 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.228 12 G C -0.945 173.907 174.900 -0.081 0.000 1.372 12 G CA -0.125 44.937 45.100 -0.063 0.000 0.862 12 G HN 0.186 nan 8.290 nan 0.000 0.547 13 L N -0.017 121.158 121.223 -0.080 0.000 2.476 13 L HA 0.877 5.217 4.340 -0.000 0.000 0.269 13 L C -0.191 176.645 176.870 -0.056 0.000 0.965 13 L CA -0.653 54.154 54.840 -0.056 0.000 0.845 13 L CB 1.673 43.702 42.059 -0.049 0.000 1.259 13 L HN 0.830 nan 8.230 nan 0.000 0.403 14 R N 5.838 126.334 120.500 -0.008 0.000 2.538 14 R HA 0.448 4.788 4.340 -0.000 0.000 0.292 14 R C -0.221 176.139 176.300 0.101 0.000 1.008 14 R CA -0.721 55.376 56.100 -0.004 0.000 0.896 14 R CB 1.753 31.955 30.300 -0.163 0.000 1.187 14 R HN 0.706 nan 8.270 nan 0.000 0.440 15 L N 1.134 122.399 121.223 0.070 0.000 2.591 15 L HA 0.193 4.533 4.340 -0.000 0.000 0.228 15 L C 0.366 177.293 176.870 0.094 0.000 1.133 15 L CA 0.545 55.430 54.840 0.076 0.000 0.880 15 L CB -0.181 41.905 42.059 0.044 0.000 1.033 15 L HN 0.355 nan 8.230 nan 0.000 0.450 16 K N 0.517 120.998 120.400 0.134 0.000 2.371 16 K HA 0.470 4.790 4.320 -0.000 0.000 0.251 16 K C -0.251 176.482 176.600 0.222 0.000 0.934 16 K CA -0.617 55.754 56.287 0.140 0.000 0.798 16 K CB 1.796 34.366 32.500 0.116 0.000 1.204 16 K HN -0.131 nan 8.250 nan 0.000 0.427 17 I N 5.157 125.817 120.570 0.150 0.000 2.919 17 I HA -0.069 4.100 4.170 -0.000 0.000 0.303 17 I C -0.020 176.254 176.117 0.262 0.000 1.221 17 I CA 0.633 62.021 61.300 0.146 0.000 1.444 17 I CB -0.325 37.706 38.000 0.052 0.000 1.331 17 I HN 0.646 nan 8.210 nan 0.000 0.572 18 Y N 4.297 124.699 120.300 0.170 0.000 2.728 18 Y HA 0.644 5.194 4.550 -0.000 0.000 0.330 18 Y C -1.198 174.796 175.900 0.156 0.000 1.234 18 Y CA -1.526 56.662 58.100 0.146 0.000 1.070 18 Y CB 1.026 39.536 38.460 0.084 0.000 1.300 18 Y HN 0.263 nan 8.280 nan 0.000 0.467 19 K N 1.795 122.318 120.400 0.205 0.000 2.164 19 K HA 0.246 4.566 4.320 -0.000 0.000 0.258 19 K C -1.048 175.620 176.600 0.113 0.000 0.951 19 K CA -0.862 55.409 56.287 -0.028 0.000 0.844 19 K CB 1.375 33.801 32.500 -0.123 0.000 1.099 19 K HN 0.852 nan 8.250 nan 0.000 0.435 20 D N 0.423 120.808 120.400 -0.025 0.000 2.447 20 D HA 0.025 4.664 4.640 -0.000 0.000 0.265 20 D C 0.656 176.960 176.300 0.006 0.000 1.250 20 D CA -0.260 53.796 54.000 0.092 0.000 1.046 20 D CB 0.196 41.042 40.800 0.077 0.000 1.095 20 D HN 0.383 nan 8.370 nan 0.000 0.555 21 T N -0.488 114.078 114.554 0.020 0.000 2.849 21 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 21 T C 1.029 175.659 174.700 -0.116 0.000 1.066 21 T CA 1.221 63.304 62.100 -0.029 0.000 1.130 21 T CB -0.093 68.775 68.868 0.001 0.000 0.864 21 T HN 0.463 nan 8.240 nan 0.000 0.481 22 E N -0.005 120.061 120.200 -0.223 0.000 2.474 22 E HA 0.252 4.602 4.350 -0.000 0.000 0.195 22 E C 1.534 177.735 176.600 -0.664 0.000 1.039 22 E CA 0.380 56.520 56.400 -0.434 0.000 0.881 22 E CB 0.468 29.824 29.700 -0.574 0.000 0.970 22 E HN 0.560 nan 8.360 nan 0.000 0.486 23 G N 1.393 109.906 108.800 -0.479 0.000 2.141 23 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.231 23 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.231 23 G C -0.267 174.365 174.900 -0.447 0.000 0.984 23 G CA -0.119 44.732 45.100 -0.416 0.000 0.660 23 G HN 0.131 nan 8.290 nan 0.000 0.525 24 Y N -0.323 119.860 120.300 -0.194 0.000 2.301 24 Y HA 0.623 5.172 4.550 -0.000 0.000 0.325 24 Y C 0.771 176.525 175.900 -0.244 0.000 1.203 24 Y CA -1.944 56.028 58.100 -0.214 0.000 1.255 24 Y CB 0.372 38.771 38.460 -0.103 0.000 1.232 24 Y HN 0.151 nan 8.280 nan 0.000 0.501 25 Y N 1.510 121.855 120.300 0.075 0.000 2.544 25 Y HA 0.258 4.808 4.550 -0.001 0.000 0.330 25 Y C 0.610 176.417 175.900 -0.155 0.000 1.136 25 Y CA 0.123 58.186 58.100 -0.061 0.000 1.417 25 Y CB 0.174 38.620 38.460 -0.023 0.000 1.229 25 Y HN 0.556 nan 8.280 nan 0.000 0.532 26 T N 4.351 118.790 114.554 -0.190 0.000 2.841 26 T HA 0.735 5.085 4.350 -0.000 0.000 0.296 26 T C -1.282 173.176 174.700 -0.402 0.000 1.166 26 T CA -0.717 61.172 62.100 -0.352 0.000 1.007 26 T CB 2.200 70.706 68.868 -0.603 0.000 1.253 26 T HN 0.481 nan 8.240 nan 0.000 0.511 27 I N -0.928 119.590 120.570 -0.087 0.000 3.149 27 I HA 0.567 4.737 4.170 -0.000 0.000 0.310 27 I C 0.687 176.974 176.117 0.283 0.000 1.343 27 I CA 0.455 61.853 61.300 0.164 0.000 0.955 27 I CB 1.495 39.578 38.000 0.139 0.000 1.309 27 I HN 0.908 nan 8.210 nan 0.000 0.478 28 G N 3.774 112.732 108.800 0.264 0.000 2.596 28 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.304 28 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.304 28 G C 0.025 175.022 174.900 0.162 0.000 1.189 28 G CA 0.660 45.865 45.100 0.174 0.000 0.986 28 G HN 0.766 nan 8.290 nan 0.000 0.548 29 I N 2.617 123.248 120.570 0.102 0.000 2.448 29 I HA 0.502 4.672 4.170 -0.000 0.000 0.284 29 I C 1.311 177.545 176.117 0.195 0.000 1.135 29 I CA 0.920 62.204 61.300 -0.027 0.000 1.207 29 I CB 0.460 38.139 38.000 -0.534 0.000 1.548 29 I HN 1.723 nan 8.210 nan 0.000 0.543 30 G N 2.470 111.445 108.800 0.292 0.000 2.160 30 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.251 30 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.251 30 G C 0.204 175.260 174.900 0.262 0.000 1.008 30 G CA -0.008 45.302 45.100 0.350 0.000 0.724 30 G HN 0.692 nan 8.290 nan 0.000 0.514 31 H N -0.176 118.976 119.070 0.137 0.000 2.934 31 H HA 0.512 5.068 4.556 -0.000 0.000 0.273 31 H C 0.748 176.070 175.328 -0.010 0.000 1.121 31 H CA -0.742 55.332 56.048 0.044 0.000 1.451 31 H CB 0.341 30.148 29.762 0.075 0.000 1.469 31 H HN 0.393 nan 8.280 nan 0.000 0.476 32 L N 5.461 126.468 121.223 -0.360 0.000 2.499 32 L HA 0.036 4.376 4.340 -0.000 0.000 0.273 32 L C -0.168 176.505 176.870 -0.329 0.000 1.195 32 L CA 0.558 55.236 54.840 -0.270 0.000 0.882 32 L CB 0.229 42.155 42.059 -0.223 0.000 1.133 32 L HN 0.864 nan 8.230 nan 0.000 0.483 33 L N 3.054 124.201 121.223 -0.127 0.000 2.200 33 L HA 0.262 4.602 4.340 -0.000 0.000 0.200 33 L C 0.836 177.668 176.870 -0.064 0.000 1.072 33 L CA 0.803 55.605 54.840 -0.063 0.000 0.787 33 L CB -0.015 42.060 42.059 0.027 0.000 0.957 33 L HN 0.813 nan 8.230 nan 0.000 0.459 34 T N -1.810 112.728 114.554 -0.026 0.000 2.886 34 T HA 0.219 4.568 4.350 -0.000 0.000 0.330 34 T C -0.518 174.132 174.700 -0.082 0.000 1.488 34 T CA -0.655 61.416 62.100 -0.048 0.000 1.054 34 T CB 1.475 70.350 68.868 0.011 0.000 1.348 34 T HN 0.005 nan 8.240 nan 0.000 0.489 35 K N 1.251 121.512 120.400 -0.231 0.000 2.404 35 K HA 0.210 4.529 4.320 -0.000 0.000 0.194 35 K C 0.843 177.409 176.600 -0.057 0.000 1.023 35 K CA -0.138 55.885 56.287 -0.439 0.000 1.094 35 K CB 0.429 32.488 32.500 -0.735 0.000 0.841 35 K HN 0.468 nan 8.250 nan 0.000 0.523 36 S N 1.632 117.354 115.700 0.038 0.000 2.584 36 S HA 0.196 4.665 4.470 -0.000 0.000 0.273 36 S C -2.006 172.728 174.600 0.223 0.000 1.311 36 S CA -1.350 56.909 58.200 0.099 0.000 1.034 36 S CB 0.919 64.157 63.200 0.064 0.000 0.939 36 S HN -0.118 nan 8.310 nan 0.000 0.513 37 P HA 0.143 nan 4.420 nan 0.000 0.245 37 P C -0.157 177.328 177.300 0.309 0.000 1.212 37 P CA 0.192 63.422 63.100 0.216 0.000 0.774 37 P CB 0.026 31.796 31.700 0.116 0.000 0.999 38 S N 0.160 116.002 115.700 0.238 0.000 2.429 38 S HA 0.237 4.706 4.470 -0.000 0.000 0.302 38 S C 0.977 175.522 174.600 -0.090 0.000 1.115 38 S CA -0.681 57.584 58.200 0.108 0.000 1.095 38 S CB 0.330 63.552 63.200 0.036 0.000 0.987 38 S HN -0.125 nan 8.310 nan 0.000 0.474 39 L N 5.874 126.982 121.223 -0.192 0.000 2.127 39 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 39 L C 2.034 178.718 176.870 -0.309 0.000 1.089 39 L CA 1.796 56.337 54.840 -0.499 0.000 0.757 39 L CB -0.437 41.474 42.059 -0.246 0.000 0.899 39 L HN 0.707 nan 8.230 nan 0.000 0.434 40 N N -0.257 118.351 118.700 -0.154 0.000 2.106 40 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 40 N C 1.842 177.293 175.510 -0.098 0.000 1.029 40 N CA 1.437 54.426 53.050 -0.101 0.000 0.848 40 N CB -0.327 38.129 38.487 -0.053 0.000 1.007 40 N HN 0.478 nan 8.380 nan 0.000 0.423 41 A N 1.286 124.054 122.820 -0.086 0.000 1.940 41 A HA -0.017 4.302 4.320 -0.000 0.000 0.219 41 A C 2.371 179.903 177.584 -0.086 0.000 1.176 41 A CA 1.900 53.901 52.037 -0.060 0.000 0.631 41 A CB -0.626 18.359 19.000 -0.025 0.000 0.814 41 A HN 0.344 nan 8.150 nan 0.000 0.446 42 A N -0.329 122.388 122.820 -0.172 0.000 1.929 42 A HA -0.078 4.241 4.320 -0.000 0.000 0.216 42 A C 2.055 179.555 177.584 -0.140 0.000 1.176 42 A CA 1.711 53.635 52.037 -0.189 0.000 0.628 42 A CB -0.333 18.402 19.000 -0.442 0.000 0.816 42 A HN 0.516 nan 8.150 nan 0.000 0.444 43 K N -0.233 120.077 120.400 -0.151 0.000 2.148 43 K HA -0.070 4.249 4.320 -0.000 0.000 0.204 43 K C 2.364 178.932 176.600 -0.053 0.000 1.050 43 K CA 1.176 57.409 56.287 -0.091 0.000 0.942 43 K CB -0.179 32.273 32.500 -0.081 0.000 0.724 43 K HN 0.419 nan 8.250 nan 0.000 0.446 44 S N 0.918 116.587 115.700 -0.052 0.000 2.343 44 S HA -0.181 4.289 4.470 -0.000 0.000 0.219 44 S C 1.827 176.416 174.600 -0.019 0.000 1.033 44 S CA 1.248 59.430 58.200 -0.031 0.000 1.014 44 S CB -0.135 63.047 63.200 -0.029 0.000 0.915 44 S HN 0.197 nan 8.310 nan 0.000 0.435 45 E N 0.867 121.056 120.200 -0.019 0.000 2.070 45 E HA -0.165 4.184 4.350 -0.000 0.000 0.197 45 E C 2.116 178.728 176.600 0.019 0.000 1.004 45 E CA 1.147 57.548 56.400 0.001 0.000 0.805 45 E CB -0.759 28.941 29.700 -0.001 0.000 0.744 45 E HN 0.488 nan 8.360 nan 0.000 0.451 46 L N 1.999 123.229 121.223 0.010 0.000 2.012 46 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 46 L C 1.606 178.483 176.870 0.011 0.000 1.073 46 L CA 2.031 56.885 54.840 0.022 0.000 0.748 46 L CB -0.588 41.475 42.059 0.008 0.000 0.891 46 L HN -0.059 nan 8.230 nan 0.000 0.431 47 D N -0.343 120.057 120.400 -0.000 0.000 2.117 47 D HA -0.240 4.400 4.640 -0.000 0.000 0.197 47 D C 2.115 178.415 176.300 0.001 0.000 0.987 47 D CA 1.570 55.569 54.000 -0.001 0.000 0.829 47 D CB -0.108 40.688 40.800 -0.006 0.000 0.961 47 D HN 0.459 nan 8.370 nan 0.000 0.460 48 K N 0.899 121.301 120.400 0.004 0.000 2.057 48 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 48 K C 2.014 178.620 176.600 0.011 0.000 1.049 48 K CA 1.384 57.674 56.287 0.006 0.000 0.931 48 K CB -0.051 32.453 32.500 0.008 0.000 0.714 48 K HN 0.016 nan 8.250 nan 0.000 0.440 49 A N 0.893 123.724 122.820 0.018 0.000 1.930 49 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 49 A C 1.939 179.516 177.584 -0.011 0.000 1.175 49 A CA 1.233 53.278 52.037 0.014 0.000 0.627 49 A CB -0.306 18.715 19.000 0.035 0.000 0.815 49 A HN 0.330 nan 8.150 nan 0.000 0.443 50 I N -1.608 118.957 120.570 -0.009 0.000 3.228 50 I HA 0.127 4.297 4.170 -0.000 0.000 0.279 50 I C 1.816 177.930 176.117 -0.005 0.000 1.221 50 I CA 1.229 62.523 61.300 -0.011 0.000 1.458 50 I CB -1.247 36.749 38.000 -0.007 0.000 1.105 50 I HN 0.516 nan 8.210 nan 0.000 0.445 51 G N 2.715 111.514 108.800 -0.002 0.000 2.136 51 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 51 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 51 G C 0.418 175.317 174.900 -0.001 0.000 0.989 51 G CA 0.531 45.631 45.100 -0.001 0.000 0.682 51 G HN 0.580 nan 8.290 nan 0.000 0.522 52 R N -1.837 118.662 120.500 -0.001 0.000 2.766 52 R HA 0.510 4.850 4.340 -0.000 0.000 0.270 52 R C -1.010 175.289 176.300 -0.001 0.000 1.035 52 R CA -0.843 55.256 56.100 -0.001 0.000 0.911 52 R CB 0.254 30.554 30.300 0.000 0.000 1.243 52 R HN 0.029 nan 8.270 nan 0.000 0.460 53 N N 0.604 119.303 118.700 -0.002 0.000 2.448 53 N HA 0.028 4.768 4.740 -0.000 0.000 0.250 53 N C 0.787 176.296 175.510 -0.001 0.000 1.136 53 N CA 0.179 53.227 53.050 -0.003 0.000 0.953 53 N CB 1.192 39.678 38.487 -0.003 0.000 1.251 53 N HN 0.666 nan 8.380 nan 0.000 0.502 54 T N 0.614 115.167 114.554 -0.002 0.000 2.852 54 T HA -0.031 4.318 4.350 -0.000 0.000 0.256 54 T C 0.963 175.664 174.700 0.001 0.000 1.038 54 T CA 0.683 62.785 62.100 0.002 0.000 1.141 54 T CB -0.189 68.682 68.868 0.004 0.000 0.869 54 T HN 0.585 nan 8.240 nan 0.000 0.439 55 N N 0.531 119.228 118.700 -0.004 0.000 2.862 55 N HA -0.108 4.632 4.740 -0.000 0.000 0.248 55 N C 0.849 176.357 175.510 -0.003 0.000 1.116 55 N CA 1.497 54.543 53.050 -0.006 0.000 0.727 55 N CB -1.571 36.915 38.487 -0.002 0.000 1.083 55 N HN 1.300 nan 8.380 nan 0.000 0.555 56 G N -2.424 106.374 108.800 -0.004 0.000 2.162 56 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 56 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 56 G C -0.080 174.836 174.900 0.026 0.000 0.976 56 G CA 0.432 45.534 45.100 0.002 0.000 0.655 56 G HN 1.007 nan 8.290 nan 0.000 0.533 57 V N 1.845 121.774 119.914 0.024 0.000 2.709 57 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 57 V C 0.461 176.572 176.094 0.029 0.000 1.062 57 V CA -0.427 61.894 62.300 0.034 0.000 0.901 57 V CB 1.979 33.819 31.823 0.029 0.000 1.003 57 V HN 0.710 nan 8.190 nan 0.000 0.425 58 I N 0.869 121.461 120.570 0.037 0.000 3.206 58 I HA 0.868 5.038 4.170 -0.000 0.000 0.313 58 I C 0.189 176.324 176.117 0.029 0.000 1.103 58 I CA -0.624 60.694 61.300 0.030 0.000 0.985 58 I CB 2.524 40.542 38.000 0.030 0.000 1.240 58 I HN 0.662 nan 8.210 nan 0.000 0.464 59 T N -0.982 113.587 114.554 0.024 0.000 2.881 59 T HA 0.283 4.633 4.350 -0.000 0.000 0.278 59 T C 0.813 175.529 174.700 0.027 0.000 0.982 59 T CA -0.408 61.706 62.100 0.022 0.000 0.989 59 T CB 1.783 70.661 68.868 0.016 0.000 1.058 59 T HN 0.924 nan 8.240 nan 0.000 0.529 60 K N 0.230 120.645 120.400 0.025 0.000 2.057 60 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 60 K C 1.414 178.036 176.600 0.037 0.000 1.049 60 K CA 1.960 58.265 56.287 0.029 0.000 0.931 60 K CB -0.399 32.113 32.500 0.021 0.000 0.714 60 K HN 0.638 nan 8.250 nan 0.000 0.440 61 D N 0.921 121.338 120.400 0.028 0.000 2.104 61 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 61 D C 1.754 178.075 176.300 0.036 0.000 0.994 61 D CA 1.382 55.399 54.000 0.029 0.000 0.830 61 D CB -0.218 40.593 40.800 0.018 0.000 0.959 61 D HN 0.413 nan 8.370 nan 0.000 0.452 62 E N 0.470 120.687 120.200 0.028 0.000 2.110 62 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 62 E C 2.105 178.724 176.600 0.032 0.000 0.988 62 E CA 1.001 57.414 56.400 0.022 0.000 0.804 62 E CB -0.067 29.642 29.700 0.014 0.000 0.745 62 E HN 0.223 nan 8.360 nan 0.000 0.458 63 A N 1.240 124.089 122.820 0.048 0.000 1.902 63 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 63 A C 1.897 179.559 177.584 0.130 0.000 1.181 63 A CA 1.504 53.584 52.037 0.070 0.000 0.623 63 A CB -0.360 18.678 19.000 0.064 0.000 0.818 63 A HN 0.160 nan 8.150 nan 0.000 0.443 64 E N -0.747 119.534 120.200 0.136 0.000 2.150 64 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 64 E C 2.034 178.753 176.600 0.198 0.000 0.985 64 E CA 1.224 57.752 56.400 0.214 0.000 0.814 64 E CB -0.049 29.739 29.700 0.147 0.000 0.752 64 E HN 0.632 nan 8.360 nan 0.000 0.466 65 K N 0.858 121.325 120.400 0.112 0.000 2.025 65 K HA -0.093 4.226 4.320 -0.000 0.000 0.207 65 K C 2.012 178.668 176.600 0.094 0.000 1.049 65 K CA 0.802 57.137 56.287 0.079 0.000 0.933 65 K CB -0.002 32.519 32.500 0.035 0.000 0.714 65 K HN 0.035 nan 8.250 nan 0.000 0.438 66 L N 0.105 121.364 121.223 0.061 0.000 2.042 66 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 66 L C 2.389 179.389 176.870 0.216 0.000 1.076 66 L CA 1.150 55.991 54.840 0.001 0.000 0.749 66 L CB -0.567 41.371 42.059 -0.200 0.000 0.893 66 L HN 0.239 nan 8.230 nan 0.000 0.432 67 F N 1.542 121.574 119.950 0.136 0.000 2.102 67 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 67 F C 2.461 178.442 175.800 0.301 0.000 1.105 67 F CA 1.439 59.596 58.000 0.262 0.000 1.239 67 F CB -0.599 38.552 39.000 0.252 0.000 0.991 67 F HN 0.114 nan 8.300 nan 0.000 0.474 68 N N 0.587 119.430 118.700 0.238 0.000 2.104 68 N HA -0.209 4.530 4.740 -0.000 0.000 0.190 68 N C 1.843 177.430 175.510 0.129 0.000 1.024 68 N CA 1.727 54.874 53.050 0.161 0.000 0.853 68 N CB -0.598 37.947 38.487 0.095 0.000 1.008 68 N HN 0.529 nan 8.380 nan 0.000 0.424 69 Q N 0.297 120.173 119.800 0.126 0.000 2.124 69 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 69 Q C 1.053 177.123 176.000 0.117 0.000 0.977 69 Q CA 1.089 56.951 55.803 0.098 0.000 0.850 69 Q CB -0.007 28.774 28.738 0.073 0.000 0.901 69 Q HN 0.339 nan 8.270 nan 0.000 0.429 70 D N -0.113 120.404 120.400 0.195 0.000 2.149 70 D HA -0.093 4.546 4.640 -0.000 0.000 0.201 70 D C 1.954 178.390 176.300 0.226 0.000 0.972 70 D CA 0.744 54.873 54.000 0.215 0.000 0.835 70 D CB -0.040 40.948 40.800 0.313 0.000 0.966 70 D HN 0.031 nan 8.370 nan 0.000 0.476 71 V N 0.943 120.960 119.914 0.171 0.000 2.358 71 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 71 V C 2.072 178.154 176.094 -0.020 0.000 1.047 71 V CA 1.701 63.981 62.300 -0.033 0.000 1.035 71 V CB -0.384 31.085 31.823 -0.590 0.000 0.658 71 V HN 0.078 nan 8.190 nan 0.000 0.452 72 D N 0.325 120.737 120.400 0.019 0.000 2.097 72 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 72 D C 2.145 178.448 176.300 0.005 0.000 0.989 72 D CA 1.566 55.577 54.000 0.019 0.000 0.827 72 D CB -0.172 40.652 40.800 0.041 0.000 0.966 72 D HN 0.357 nan 8.370 nan 0.000 0.456 73 A N 0.384 123.215 122.820 0.018 0.000 1.940 73 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 73 A C 2.336 179.908 177.584 -0.020 0.000 1.176 73 A CA 2.224 54.260 52.037 -0.002 0.000 0.631 73 A CB -1.016 17.985 19.000 0.001 0.000 0.814 73 A HN 0.324 nan 8.150 nan 0.000 0.446 74 A N -0.480 122.343 122.820 0.004 0.000 1.877 74 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 74 A C 2.238 179.786 177.584 -0.059 0.000 1.186 74 A CA 1.867 53.903 52.037 -0.002 0.000 0.620 74 A CB -1.023 18.036 19.000 0.098 0.000 0.822 74 A HN 0.421 nan 8.150 nan 0.000 0.443 75 V N 0.069 119.939 119.914 -0.073 0.000 2.295 75 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 75 V C 2.647 178.634 176.094 -0.179 0.000 1.049 75 V CA 2.306 64.515 62.300 -0.151 0.000 1.024 75 V CB -0.881 30.879 31.823 -0.105 0.000 0.648 75 V HN 0.512 nan 8.190 nan 0.000 0.447 76 R N 0.115 120.552 120.500 -0.106 0.000 2.081 76 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 76 R C 2.519 178.760 176.300 -0.097 0.000 1.131 76 R CA 1.482 57.528 56.100 -0.091 0.000 0.960 76 R CB -0.926 29.342 30.300 -0.052 0.000 0.856 76 R HN 0.605 nan 8.270 nan 0.000 0.436 77 G N 1.348 110.095 108.800 -0.088 0.000 2.469 77 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.219 77 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.219 77 G C 1.455 176.290 174.900 -0.107 0.000 1.150 77 G CA 0.761 45.811 45.100 -0.084 0.000 0.763 77 G HN 0.180 nan 8.290 nan 0.000 0.561 78 I N 0.362 120.840 120.570 -0.154 0.000 2.142 78 I HA -0.141 4.029 4.170 -0.000 0.000 0.240 78 I C 2.676 178.676 176.117 -0.195 0.000 1.078 78 I CA 0.836 62.017 61.300 -0.198 0.000 1.343 78 I CB -0.195 37.596 38.000 -0.348 0.000 1.046 78 I HN 0.123 nan 8.210 nan 0.000 0.405 79 L N -0.045 121.040 121.223 -0.229 0.000 2.265 79 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 79 L C 2.371 179.188 176.870 -0.088 0.000 1.117 79 L CA 1.118 55.858 54.840 -0.165 0.000 0.782 79 L CB -0.494 41.470 42.059 -0.158 0.000 0.914 79 L HN 0.193 nan 8.230 nan 0.000 0.441 80 R N -0.639 119.813 120.500 -0.080 0.000 2.300 80 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 80 R C 0.651 176.925 176.300 -0.044 0.000 0.920 80 R CA -0.147 55.922 56.100 -0.052 0.000 1.046 80 R CB 0.049 30.320 30.300 -0.048 0.000 0.984 80 R HN 0.220 nan 8.270 nan 0.000 0.493 81 N N 0.540 119.209 118.700 -0.052 0.000 2.434 81 N HA 0.092 4.832 4.740 -0.000 0.000 0.272 81 N C 0.401 175.898 175.510 -0.023 0.000 1.040 81 N CA 0.067 53.094 53.050 -0.038 0.000 0.956 81 N CB 1.748 40.208 38.487 -0.046 0.000 1.108 81 N HN 0.019 nan 8.380 nan 0.000 0.481 82 A N 4.722 127.533 122.820 -0.014 0.000 1.972 82 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 82 A C 1.933 179.519 177.584 0.003 0.000 1.169 82 A CA 1.293 53.328 52.037 -0.004 0.000 0.635 82 A CB -0.036 18.962 19.000 -0.004 0.000 0.810 82 A HN 0.763 nan 8.150 nan 0.000 0.446 83 K N -0.792 119.609 120.400 0.001 0.000 2.166 83 K HA 0.203 4.523 4.320 -0.000 0.000 0.201 83 K C 1.742 178.352 176.600 0.016 0.000 1.052 83 K CA 0.680 56.973 56.287 0.010 0.000 0.969 83 K CB -0.132 32.374 32.500 0.010 0.000 0.761 83 K HN 0.440 nan 8.250 nan 0.000 0.459 84 L N 0.900 122.126 121.223 0.005 0.000 2.162 84 L HA -0.054 4.285 4.340 -0.000 0.000 0.205 84 L C 2.527 179.424 176.870 0.045 0.000 1.086 84 L CA 0.816 55.664 54.840 0.014 0.000 0.778 84 L CB -0.320 41.725 42.059 -0.023 0.000 0.928 84 L HN 0.112 nan 8.230 nan 0.000 0.446 85 K N 0.875 121.286 120.400 0.020 0.000 2.044 85 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 85 K C -0.598 176.062 176.600 0.100 0.000 1.049 85 K CA 1.812 58.124 56.287 0.041 0.000 0.927 85 K CB -0.798 31.707 32.500 0.007 0.000 0.713 85 K HN 0.171 nan 8.250 nan 0.000 0.443 86 P HA -0.097 nan 4.420 nan 0.000 0.219 86 P C 1.404 178.754 177.300 0.083 0.000 1.150 86 P CA 0.920 64.061 63.100 0.068 0.000 0.814 86 P CB 0.024 31.749 31.700 0.041 0.000 0.787 87 V N -0.984 118.987 119.914 0.094 0.000 2.307 87 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 87 V C 2.524 178.693 176.094 0.125 0.000 1.045 87 V CA 1.612 63.971 62.300 0.098 0.000 1.024 87 V CB -1.511 30.369 31.823 0.095 0.000 0.651 87 V HN -0.018 nan 8.190 nan 0.000 0.449 88 Y N 1.613 121.925 120.300 0.021 0.000 2.128 88 Y HA -0.259 4.290 4.550 -0.002 0.000 0.284 88 Y C 2.376 178.290 175.900 0.023 0.000 1.154 88 Y CA 2.087 60.197 58.100 0.018 0.000 1.149 88 Y CB -0.329 38.133 38.460 0.003 0.000 0.976 88 Y HN 0.314 nan 8.280 nan 0.000 0.505 89 D N -0.708 119.810 120.400 0.197 0.000 2.178 89 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 89 D C 2.296 178.609 176.300 0.021 0.000 0.980 89 D CA 1.604 55.666 54.000 0.103 0.000 0.842 89 D CB -0.470 40.396 40.800 0.111 0.000 0.948 89 D HN 0.493 nan 8.370 nan 0.000 0.472 90 S N -0.528 115.190 115.700 0.030 0.000 2.561 90 S HA 0.036 4.506 4.470 -0.000 0.000 0.225 90 S C 0.971 175.585 174.600 0.023 0.000 0.977 90 S CA -0.152 58.064 58.200 0.027 0.000 0.926 90 S CB -0.158 63.066 63.200 0.040 0.000 0.769 90 S HN 0.087 nan 8.310 nan 0.000 0.533 91 L N 2.604 123.803 121.223 -0.040 0.000 2.399 91 L HA 0.421 4.761 4.340 -0.000 0.000 0.265 91 L C 0.614 177.415 176.870 -0.115 0.000 1.089 91 L CA -1.052 53.760 54.840 -0.047 0.000 0.802 91 L CB 0.588 42.570 42.059 -0.129 0.000 1.180 91 L HN 0.347 nan 8.230 nan 0.000 0.454 92 D N 0.835 121.172 120.400 -0.105 0.000 2.414 92 D HA 0.084 4.724 4.640 -0.000 0.000 0.251 92 D C 0.737 176.930 176.300 -0.177 0.000 1.252 92 D CA -0.187 53.739 54.000 -0.124 0.000 0.999 92 D CB 1.278 42.005 40.800 -0.121 0.000 1.093 92 D HN 0.554 nan 8.370 nan 0.000 0.515 93 A N 0.137 122.875 122.820 -0.137 0.000 1.969 93 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 93 A C 2.361 179.852 177.584 -0.155 0.000 1.169 93 A CA 1.184 53.152 52.037 -0.116 0.000 0.635 93 A CB -0.760 18.223 19.000 -0.028 0.000 0.810 93 A HN 0.405 nan 8.150 nan 0.000 0.445 94 V N -0.038 119.712 119.914 -0.274 0.000 2.323 94 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 94 V C 2.578 178.383 176.094 -0.481 0.000 1.041 94 V CA 2.006 63.983 62.300 -0.538 0.000 1.025 94 V CB -0.805 30.564 31.823 -0.756 0.000 0.656 94 V HN 0.509 nan 8.190 nan 0.000 0.451 95 R N -0.010 120.249 120.500 -0.401 0.000 2.105 95 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 95 R C 2.501 178.665 176.300 -0.227 0.000 1.135 95 R CA 1.512 57.409 56.100 -0.338 0.000 0.967 95 R CB -0.393 29.670 30.300 -0.396 0.000 0.861 95 R HN 0.489 nan 8.270 nan 0.000 0.442 96 R N 0.280 120.632 120.500 -0.248 0.000 2.127 96 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 96 R C 2.325 178.601 176.300 -0.040 0.000 1.134 96 R CA 1.289 57.236 56.100 -0.255 0.000 0.975 96 R CB -0.365 29.631 30.300 -0.507 0.000 0.865 96 R HN 0.222 nan 8.270 nan 0.000 0.447 97 A N 1.354 124.139 122.820 -0.057 0.000 1.902 97 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 97 A C 2.392 179.987 177.584 0.018 0.000 1.181 97 A CA 1.698 53.754 52.037 0.032 0.000 0.623 97 A CB -0.619 18.454 19.000 0.122 0.000 0.818 97 A HN 0.394 nan 8.150 nan 0.000 0.443 98 A N -0.716 122.074 122.820 -0.049 0.000 1.902 98 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 98 A C 2.121 179.726 177.584 0.034 0.000 1.181 98 A CA 1.702 53.743 52.037 0.007 0.000 0.623 98 A CB -0.586 18.398 19.000 -0.027 0.000 0.818 98 A HN 0.574 nan 8.150 nan 0.000 0.443 99 L N 0.066 121.304 121.223 0.025 0.000 2.046 99 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 99 L C 2.255 179.155 176.870 0.049 0.000 1.077 99 L CA 1.690 56.553 54.840 0.040 0.000 0.747 99 L CB -0.403 41.724 42.059 0.113 0.000 0.896 99 L HN 0.452 nan 8.230 nan 0.000 0.432 100 I N -0.519 120.107 120.570 0.093 0.000 2.286 100 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 100 I C 2.353 178.514 176.117 0.073 0.000 1.115 100 I CA 1.289 62.634 61.300 0.075 0.000 1.392 100 I CB -0.600 37.440 38.000 0.067 0.000 1.065 100 I HN 0.442 nan 8.210 nan 0.000 0.418 101 N N 1.442 120.180 118.700 0.063 0.000 2.084 101 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 101 N C 1.983 177.571 175.510 0.130 0.000 1.030 101 N CA 1.733 54.840 53.050 0.097 0.000 0.849 101 N CB -0.099 38.463 38.487 0.124 0.000 1.012 101 N HN 0.263 nan 8.380 nan 0.000 0.423 102 M N 0.031 119.645 119.600 0.024 0.000 2.080 102 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 102 M C 2.239 178.462 176.300 -0.129 0.000 1.068 102 M CA 1.205 56.412 55.300 -0.155 0.000 1.109 102 M CB -0.223 32.145 32.600 -0.386 0.000 1.342 102 M HN -0.057 nan 8.290 nan 0.000 0.405 103 V N -0.360 119.514 119.914 -0.067 0.000 2.427 103 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 103 V C 2.084 178.200 176.094 0.037 0.000 1.051 103 V CA 1.731 63.996 62.300 -0.057 0.000 1.048 103 V CB -0.734 31.056 31.823 -0.055 0.000 0.666 103 V HN 0.380 nan 8.190 nan 0.000 0.456 104 F N 0.502 120.430 119.950 -0.037 0.000 2.171 104 F HA -0.213 4.314 4.527 -0.001 0.000 0.300 104 F C 2.545 178.362 175.800 0.029 0.000 1.090 104 F CA 2.256 60.262 58.000 0.010 0.000 1.293 104 F CB -0.070 38.962 39.000 0.053 0.000 1.013 104 F HN 0.116 nan 8.300 nan 0.000 0.486 105 Q N 0.032 120.012 119.800 0.300 0.000 2.049 105 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 105 Q C 2.032 178.076 176.000 0.074 0.000 0.971 105 Q CA 1.826 57.765 55.803 0.227 0.000 0.833 105 Q CB -0.066 28.851 28.738 0.299 0.000 0.896 105 Q HN 0.612 nan 8.270 nan 0.000 0.434 106 M N -2.358 117.226 119.600 -0.026 0.000 2.313 106 M HA 0.366 4.846 4.480 -0.000 0.000 0.273 106 M C 0.252 176.500 176.300 -0.087 0.000 1.049 106 M CA 0.706 55.968 55.300 -0.063 0.000 1.004 106 M CB 1.388 33.924 32.600 -0.107 0.000 1.461 106 M HN 0.098 nan 8.290 nan 0.000 0.514 107 G N 2.460 111.200 108.800 -0.100 0.000 2.719 107 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 107 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 107 G C -0.062 174.771 174.900 -0.112 0.000 1.201 107 G CA 0.063 45.103 45.100 -0.099 0.000 0.768 107 G HN 0.647 nan 8.290 nan 0.000 0.629 108 E N 0.063 120.205 120.200 -0.096 0.000 2.085 108 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 108 E C 2.251 178.800 176.600 -0.086 0.000 0.994 108 E CA 2.148 58.492 56.400 -0.094 0.000 0.801 108 E CB -0.264 29.391 29.700 -0.076 0.000 0.743 108 E HN 0.605 nan 8.360 nan 0.000 0.453 109 T N 0.185 114.700 114.554 -0.064 0.000 2.746 109 T HA -0.085 4.264 4.350 -0.000 0.000 0.267 109 T C 1.721 176.402 174.700 -0.031 0.000 1.039 109 T CA 1.207 63.284 62.100 -0.039 0.000 1.142 109 T CB -0.638 68.215 68.868 -0.025 0.000 0.866 109 T HN 0.451 nan 8.240 nan 0.000 0.444 110 G N 1.288 110.056 108.800 -0.053 0.000 2.480 110 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.216 110 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.216 110 G C 1.694 176.510 174.900 -0.141 0.000 1.200 110 G CA 1.070 46.147 45.100 -0.039 0.000 0.782 110 G HN 0.442 nan 8.290 nan 0.000 0.554 111 V N 1.646 121.362 119.914 -0.329 0.000 2.427 111 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 111 V C 3.295 179.235 176.094 -0.257 0.000 1.051 111 V CA 1.778 63.733 62.300 -0.575 0.000 1.048 111 V CB -0.873 30.663 31.823 -0.480 0.000 0.666 111 V HN 0.475 nan 8.190 nan 0.000 0.456 112 A N 0.717 123.471 122.820 -0.109 0.000 2.131 112 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 112 A C 2.296 179.915 177.584 0.058 0.000 1.158 112 A CA 1.655 53.679 52.037 -0.023 0.000 0.665 112 A CB -0.904 18.084 19.000 -0.020 0.000 0.795 112 A HN 0.554 nan 8.150 nan 0.000 0.460 113 G N -1.518 107.355 108.800 0.121 0.000 2.511 113 G HA2 0.046 4.005 3.960 -0.000 0.000 0.217 113 G HA3 0.046 4.005 3.960 -0.000 0.000 0.217 113 G C 0.465 175.570 174.900 0.341 0.000 1.133 113 G CA 0.039 45.267 45.100 0.214 0.000 0.792 113 G HN 0.372 nan 8.290 nan 0.000 0.539 114 F N 2.919 122.860 119.950 -0.015 0.000 2.665 114 F HA 0.166 4.692 4.527 -0.002 0.000 0.360 114 F C 2.078 177.879 175.800 0.002 0.000 1.168 114 F CA -0.594 57.403 58.000 -0.005 0.000 1.366 114 F CB -1.345 37.644 39.000 -0.019 0.000 1.592 114 F HN -0.050 nan 8.300 nan 0.000 0.610 115 T N -0.518 114.126 114.554 0.151 0.000 2.620 115 T HA -0.311 4.038 4.350 -0.000 0.000 0.267 115 T C 1.997 176.737 174.700 0.067 0.000 1.044 115 T CA 2.038 64.189 62.100 0.086 0.000 1.161 115 T CB -0.116 68.782 68.868 0.049 0.000 0.862 115 T HN 0.358 nan 8.240 nan 0.000 0.438 116 N N 0.978 119.706 118.700 0.046 0.000 2.188 116 N HA -0.022 4.717 4.740 -0.000 0.000 0.184 116 N C 2.216 177.754 175.510 0.047 0.000 1.018 116 N CA 1.160 54.227 53.050 0.029 0.000 0.858 116 N CB -0.512 37.976 38.487 0.002 0.000 0.989 116 N HN 0.346 nan 8.380 nan 0.000 0.426 117 S N 1.521 117.274 115.700 0.088 0.000 2.368 117 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 117 S C 2.200 176.869 174.600 0.115 0.000 1.029 117 S CA 0.546 58.819 58.200 0.122 0.000 0.988 117 S CB -0.278 63.054 63.200 0.220 0.000 0.838 117 S HN 0.230 nan 8.310 nan 0.000 0.462 118 L N 1.310 122.604 121.223 0.119 0.000 2.042 118 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 118 L C 2.772 179.673 176.870 0.051 0.000 1.076 118 L CA 1.478 56.370 54.840 0.088 0.000 0.749 118 L CB -0.511 41.596 42.059 0.078 0.000 0.893 118 L HN 0.300 nan 8.230 nan 0.000 0.432 119 R N 0.498 121.019 120.500 0.035 0.000 2.081 119 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 119 R C 2.282 178.566 176.300 -0.026 0.000 1.131 119 R CA 1.607 57.709 56.100 0.004 0.000 0.960 119 R CB -0.202 30.098 30.300 0.001 0.000 0.856 119 R HN 0.265 nan 8.270 nan 0.000 0.436 120 M N 0.048 119.636 119.600 -0.020 0.000 2.132 120 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 120 M C 2.435 178.663 176.300 -0.121 0.000 1.065 120 M CA 1.751 57.012 55.300 -0.066 0.000 1.122 120 M CB -0.149 32.432 32.600 -0.031 0.000 1.365 120 M HN 0.221 nan 8.290 nan 0.000 0.411 121 M N -0.512 119.077 119.600 -0.019 0.000 2.108 121 M HA -0.273 4.206 4.480 -0.000 0.000 0.261 121 M C 2.297 178.549 176.300 -0.080 0.000 1.066 121 M CA 1.804 57.123 55.300 0.032 0.000 1.107 121 M CB -0.387 32.315 32.600 0.170 0.000 1.356 121 M HN 0.328 nan 8.290 nan 0.000 0.406 122 Q N -0.001 119.772 119.800 -0.045 0.000 2.119 122 Q HA -0.192 4.147 4.340 -0.000 0.000 0.201 122 Q C 1.589 177.513 176.000 -0.126 0.000 0.972 122 Q CA 1.244 57.017 55.803 -0.049 0.000 0.847 122 Q CB 0.116 28.846 28.738 -0.013 0.000 0.903 122 Q HN 0.550 nan 8.270 nan 0.000 0.433 123 Q N -0.055 119.645 119.800 -0.167 0.000 2.482 123 Q HA -0.017 4.323 4.340 -0.000 0.000 0.209 123 Q C -0.386 175.406 176.000 -0.346 0.000 0.961 123 Q CA 0.296 55.981 55.803 -0.196 0.000 0.945 123 Q CB 0.370 29.012 28.738 -0.159 0.000 1.012 123 Q HN 0.164 nan 8.270 nan 0.000 0.515 124 K N -0.183 119.861 120.400 -0.592 0.000 3.160 124 K HA -0.215 4.105 4.320 -0.000 0.000 0.280 124 K C -0.725 175.122 176.600 -1.256 0.000 1.154 124 K CA 0.619 56.184 56.287 -1.203 0.000 0.822 124 K CB -1.424 30.663 32.500 -0.690 0.000 1.239 124 K HN 0.288 nan 8.250 nan 0.000 0.489 125 R N 0.449 120.487 120.500 -0.771 0.000 3.701 125 R HA 0.082 4.421 4.340 -0.000 0.000 0.210 125 R C 0.814 176.936 176.300 -0.296 0.000 1.598 125 R CA -0.281 55.554 56.100 -0.443 0.000 1.427 125 R CB -0.314 29.850 30.300 -0.227 0.000 1.339 125 R HN 0.269 nan 8.270 nan 0.000 0.720 126 W N 0.917 122.216 121.300 -0.000 0.000 2.302 126 W HA -0.253 4.408 4.660 0.001 0.000 0.320 126 W C 1.174 177.698 176.519 0.009 0.000 1.241 126 W CA 0.982 58.328 57.345 0.003 0.000 1.264 126 W CB -0.152 29.305 29.460 -0.005 0.000 1.154 126 W HN 0.407 nan 8.180 nan 0.000 0.483 127 D N -0.036 120.488 120.400 0.207 0.000 2.117 127 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 127 D C 1.785 178.132 176.300 0.079 0.000 0.987 127 D CA 1.741 55.814 54.000 0.122 0.000 0.829 127 D CB -0.490 40.360 40.800 0.083 0.000 0.961 127 D HN 0.304 nan 8.370 nan 0.000 0.460 128 E N 0.677 120.905 120.200 0.046 0.000 2.051 128 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 128 E C 2.172 178.801 176.600 0.048 0.000 0.991 128 E CA 1.029 57.444 56.400 0.024 0.000 0.799 128 E CB -0.167 29.527 29.700 -0.009 0.000 0.748 128 E HN 0.255 nan 8.360 nan 0.000 0.449 129 A N 1.606 124.473 122.820 0.078 0.000 1.933 129 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 129 A C 2.404 180.072 177.584 0.141 0.000 1.175 129 A CA 1.686 53.795 52.037 0.119 0.000 0.628 129 A CB -0.637 18.469 19.000 0.177 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.444 130 A N -0.696 122.209 122.820 0.143 0.000 1.898 130 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 130 A C 2.240 179.858 177.584 0.058 0.000 1.181 130 A CA 1.717 53.828 52.037 0.124 0.000 0.620 130 A CB -0.846 18.222 19.000 0.114 0.000 0.819 130 A HN 0.356 nan 8.150 nan 0.000 0.442 131 V N 1.125 121.057 119.914 0.030 0.000 2.307 131 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 131 V C 2.548 178.624 176.094 -0.030 0.000 1.045 131 V CA 2.127 64.415 62.300 -0.021 0.000 1.024 131 V CB -0.878 30.936 31.823 -0.015 0.000 0.651 131 V HN 0.760 nan 8.190 nan 0.000 0.449 132 N N 0.220 118.925 118.700 0.007 0.000 2.084 132 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 132 N C 1.925 177.446 175.510 0.018 0.000 1.030 132 N CA 1.734 54.785 53.050 0.002 0.000 0.849 132 N CB -0.089 38.408 38.487 0.017 0.000 1.012 132 N HN 0.326 nan 8.380 nan 0.000 0.423 133 V N 1.385 121.362 119.914 0.105 0.000 2.720 133 V HA -0.088 4.032 4.120 -0.000 0.000 0.256 133 V C 2.259 178.495 176.094 0.237 0.000 1.082 133 V CA 1.682 64.124 62.300 0.238 0.000 1.101 133 V CB -0.692 31.371 31.823 0.401 0.000 0.693 133 V HN 0.440 nan 8.190 nan 0.000 0.479 134 A N -0.870 121.951 122.820 0.002 0.000 2.067 134 A HA -0.019 4.300 4.320 -0.000 0.000 0.217 134 A C 1.609 179.040 177.584 -0.255 0.000 1.156 134 A CA 0.580 52.415 52.037 -0.337 0.000 0.683 134 A CB -0.240 18.340 19.000 -0.699 0.000 0.808 134 A HN 0.540 nan 8.150 nan 0.000 0.455 135 K N 1.893 122.226 120.400 -0.113 0.000 2.737 135 K HA 0.182 4.502 4.320 -0.000 0.000 0.251 135 K C -0.530 176.056 176.600 -0.023 0.000 1.280 135 K CA 0.251 56.498 56.287 -0.066 0.000 1.219 135 K CB -0.309 32.149 32.500 -0.070 0.000 1.587 135 K HN 0.545 nan 8.250 nan 0.000 0.279 136 S N -1.330 114.411 115.700 0.069 0.000 2.579 136 S HA 0.289 4.759 4.470 -0.000 0.000 0.272 136 S C 0.616 175.340 174.600 0.206 0.000 1.141 136 S CA -1.148 57.116 58.200 0.107 0.000 0.843 136 S CB 2.174 65.486 63.200 0.186 0.000 1.122 136 S HN 0.454 nan 8.310 nan 0.000 0.468 137 R N -0.040 120.573 120.500 0.187 0.000 2.081 137 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 137 R C 1.912 178.378 176.300 0.276 0.000 1.131 137 R CA 2.074 58.288 56.100 0.191 0.000 0.960 137 R CB -0.578 29.821 30.300 0.165 0.000 0.856 137 R HN 0.803 nan 8.270 nan 0.000 0.436 138 W N 0.786 122.192 121.300 0.176 0.000 2.304 138 W HA -0.338 4.322 4.660 0.001 0.000 0.315 138 W C 1.908 178.543 176.519 0.192 0.000 1.233 138 W CA 2.129 59.595 57.345 0.202 0.000 1.261 138 W CB -0.951 28.691 29.460 0.303 0.000 1.150 138 W HN 0.260 nan 8.180 nan 0.000 0.494 139 Y N 1.414 121.686 120.300 -0.046 0.000 2.242 139 Y HA -0.183 4.366 4.550 -0.000 0.000 0.291 139 Y C 2.153 177.938 175.900 -0.191 0.000 1.137 139 Y CA 2.645 60.537 58.100 -0.347 0.000 1.181 139 Y CB -0.961 37.399 38.460 -0.168 0.000 0.989 139 Y HN 0.037 nan 8.280 nan 0.000 0.527 140 N N -0.602 118.134 118.700 0.060 0.000 2.309 140 N HA -0.165 4.574 4.740 -0.000 0.000 0.182 140 N C 1.616 177.072 175.510 -0.090 0.000 1.018 140 N CA 1.167 54.211 53.050 -0.011 0.000 0.876 140 N CB -0.014 38.524 38.487 0.085 0.000 0.972 140 N HN 0.375 nan 8.380 nan 0.000 0.434 141 Q N -0.581 119.181 119.800 -0.063 0.000 2.250 141 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 141 Q C 0.511 176.441 176.000 -0.118 0.000 0.941 141 Q CA 1.034 56.803 55.803 -0.057 0.000 0.872 141 Q CB 0.282 29.029 28.738 0.015 0.000 0.965 141 Q HN 0.414 nan 8.270 nan 0.000 0.480 142 T N -2.227 112.204 114.554 -0.206 0.000 3.542 142 T HA 0.282 4.632 4.350 -0.000 0.000 0.276 142 T C -2.380 172.074 174.700 -0.411 0.000 1.412 142 T CA -1.500 60.461 62.100 -0.232 0.000 1.664 142 T CB 1.246 70.038 68.868 -0.127 0.000 0.863 142 T HN -0.134 nan 8.240 nan 0.000 0.661 143 P HA -0.101 nan 4.420 nan 0.000 0.215 143 P C 1.366 178.371 177.300 -0.491 0.000 1.157 143 P CA 1.167 63.818 63.100 -0.749 0.000 0.868 143 P CB 0.177 31.474 31.700 -0.671 0.000 0.788 144 N N -0.498 118.019 118.700 -0.304 0.000 2.120 144 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 144 N C 1.991 177.392 175.510 -0.181 0.000 1.024 144 N CA 0.894 53.821 53.050 -0.205 0.000 0.852 144 N CB -0.675 37.725 38.487 -0.145 0.000 1.003 144 N HN 0.173 nan 8.380 nan 0.000 0.424 145 R N 0.898 121.296 120.500 -0.170 0.000 2.062 145 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 145 R C 2.026 178.264 176.300 -0.103 0.000 1.136 145 R CA 1.337 57.386 56.100 -0.085 0.000 0.948 145 R CB -0.339 29.956 30.300 -0.007 0.000 0.845 145 R HN 0.131 nan 8.270 nan 0.000 0.430 146 A N 1.565 124.189 122.820 -0.328 0.000 1.927 146 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 146 A C 2.095 179.579 177.584 -0.166 0.000 1.185 146 A CA 2.052 53.746 52.037 -0.571 0.000 0.639 146 A CB -0.507 17.811 19.000 -1.135 0.000 0.820 146 A HN 0.409 nan 8.150 nan 0.000 0.451 147 K N -0.904 119.425 120.400 -0.119 0.000 2.063 147 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 147 K C 2.359 178.966 176.600 0.012 0.000 1.048 147 K CA 1.615 57.907 56.287 0.008 0.000 0.928 147 K CB -0.195 32.289 32.500 -0.027 0.000 0.713 147 K HN 0.463 nan 8.250 nan 0.000 0.442 148 R N 0.245 120.719 120.500 -0.044 0.000 2.081 148 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 148 R C 2.274 178.670 176.300 0.161 0.000 1.131 148 R CA 1.285 57.337 56.100 -0.080 0.000 0.960 148 R CB -0.427 29.628 30.300 -0.408 0.000 0.856 148 R HN 0.030 nan 8.270 nan 0.000 0.436 149 V N 1.357 121.426 119.914 0.257 0.000 2.427 149 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 149 V C 2.227 178.492 176.094 0.284 0.000 1.051 149 V CA 1.596 64.111 62.300 0.358 0.000 1.048 149 V CB -0.356 31.767 31.823 0.501 0.000 0.666 149 V HN 0.259 nan 8.190 nan 0.000 0.456 150 I N -0.199 120.532 120.570 0.268 0.000 2.315 150 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 150 I C 2.517 178.707 176.117 0.123 0.000 1.117 150 I CA 1.557 62.991 61.300 0.223 0.000 1.404 150 I CB -0.505 37.626 38.000 0.218 0.000 1.071 150 I HN 0.275 nan 8.210 nan 0.000 0.419 151 T N 0.037 114.649 114.554 0.096 0.000 2.821 151 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 151 T C 1.910 176.612 174.700 0.004 0.000 1.046 151 T CA 1.958 64.086 62.100 0.047 0.000 1.139 151 T CB -0.223 68.668 68.868 0.039 0.000 0.871 151 T HN 0.373 nan 8.240 nan 0.000 0.454 152 T N 2.306 116.881 114.554 0.035 0.000 2.708 152 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 152 T C 1.896 176.483 174.700 -0.188 0.000 1.037 152 T CA 0.854 62.909 62.100 -0.076 0.000 1.146 152 T CB -0.478 68.394 68.868 0.006 0.000 0.865 152 T HN 0.135 nan 8.240 nan 0.000 0.435 153 L N 1.003 122.170 121.223 -0.092 0.000 2.012 153 L HA -0.019 4.320 4.340 -0.000 0.000 0.210 153 L C 2.598 179.316 176.870 -0.254 0.000 1.073 153 L CA 1.762 56.518 54.840 -0.140 0.000 0.748 153 L CB -0.366 41.719 42.059 0.044 0.000 0.891 153 L HN 0.058 nan 8.230 nan 0.000 0.431 154 R N -1.249 119.188 120.500 -0.104 0.000 2.066 154 R HA -0.140 4.199 4.340 -0.000 0.000 0.232 154 R C 2.124 178.295 176.300 -0.217 0.000 1.131 154 R CA 1.916 57.982 56.100 -0.057 0.000 0.955 154 R CB -0.290 30.034 30.300 0.040 0.000 0.851 154 R HN 0.635 nan 8.270 nan 0.000 0.432 155 T N -4.117 110.305 114.554 -0.220 0.000 3.037 155 T HA 0.163 4.513 4.350 -0.000 0.000 0.252 155 T C 1.295 175.800 174.700 -0.326 0.000 1.073 155 T CA 0.659 62.629 62.100 -0.217 0.000 1.091 155 T CB 0.598 69.396 68.868 -0.117 0.000 0.935 155 T HN 0.416 nan 8.240 nan 0.000 0.488 156 G N 1.596 110.136 108.800 -0.434 0.000 2.155 156 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 156 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 156 G C 0.293 174.949 174.900 -0.407 0.000 0.983 156 G CA 0.980 45.799 45.100 -0.468 0.000 0.676 156 G HN 1.269 nan 8.290 nan 0.000 0.528 157 T N -4.602 109.745 114.554 -0.345 0.000 2.883 157 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 157 T C 0.392 174.904 174.700 -0.313 0.000 1.041 157 T CA -0.427 61.496 62.100 -0.295 0.000 1.007 157 T CB 1.371 70.181 68.868 -0.097 0.000 1.220 157 T HN 0.290 nan 8.240 nan 0.000 0.552 158 W N 0.427 121.743 121.300 0.026 0.000 3.325 158 W HA 0.238 4.898 4.660 0.000 0.000 0.370 158 W C 0.958 177.556 176.519 0.131 0.000 1.169 158 W CA -0.597 56.799 57.345 0.086 0.000 1.874 158 W CB 0.112 29.600 29.460 0.047 0.000 1.076 158 W HN 0.740 nan 8.180 nan 0.000 0.684 159 D N 1.035 121.575 120.400 0.233 0.000 2.133 159 D HA -0.280 4.360 4.640 -0.000 0.000 0.192 159 D C 2.228 178.625 176.300 0.161 0.000 1.001 159 D CA 2.024 56.125 54.000 0.168 0.000 0.844 159 D CB -0.892 39.958 40.800 0.084 0.000 0.944 159 D HN 0.206 nan 8.370 nan 0.000 0.447 160 A N -0.073 122.833 122.820 0.144 0.000 2.084 160 A HA -0.201 4.118 4.320 -0.000 0.000 0.221 160 A C 1.419 178.930 177.584 -0.121 0.000 1.161 160 A CA 1.089 53.115 52.037 -0.019 0.000 0.653 160 A CB -0.819 18.123 19.000 -0.097 0.000 0.802 160 A HN 0.311 nan 8.150 nan 0.000 0.457 161 Y N -0.028 120.360 120.300 0.147 0.000 2.493 161 Y HA 0.168 4.718 4.550 -0.001 0.000 0.275 161 Y C 0.894 176.839 175.900 0.075 0.000 1.183 161 Y CA 0.112 58.283 58.100 0.118 0.000 1.258 161 Y CB -0.168 38.389 38.460 0.161 0.000 1.108 161 Y HN 0.498 nan 8.280 nan 0.000 0.521 162 K N 0.000 120.499 120.400 0.166 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.351 56.287 0.107 0.000 0.838 162 K CB 0.000 32.532 32.500 0.053 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543