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 1l17_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNVFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.802 176.300 -0.831 0.000 1.140 1 M CA 0.000 54.807 55.300 -0.821 0.000 0.988 1 M CB 0.000 31.709 32.600 -1.484 0.000 1.302 2 N N 1.801 120.148 118.700 -0.587 0.000 2.629 2 N HA 0.547 5.286 4.740 -0.001 0.000 0.279 2 N C -0.148 175.213 175.510 -0.248 0.000 1.344 2 N CA -0.761 52.124 53.050 -0.276 0.000 0.789 2 N CB 1.328 39.784 38.487 -0.053 0.000 1.508 2 N HN 0.378 nan 8.380 nan 0.000 0.516 3 V N -0.068 119.802 119.914 -0.073 0.000 2.469 3 V HA -0.179 3.940 4.120 -0.001 0.000 0.251 3 V C 1.236 177.179 176.094 -0.253 0.000 1.064 3 V CA 1.790 63.998 62.300 -0.153 0.000 1.066 3 V CB -1.011 30.694 31.823 -0.196 0.000 0.667 3 V HN 0.628 nan 8.190 nan 0.000 0.461 4 F N 0.661 120.518 119.950 -0.155 0.000 2.102 4 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 4 F C 2.456 178.276 175.800 0.033 0.000 1.105 4 F CA 2.195 60.129 58.000 -0.109 0.000 1.239 4 F CB -0.528 38.375 39.000 -0.161 0.000 0.991 4 F HN 0.202 nan 8.300 nan 0.000 0.474 5 E N -0.229 120.022 120.200 0.085 0.000 2.106 5 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 5 E C 2.219 178.762 176.600 -0.096 0.000 0.984 5 E CA 1.101 57.492 56.400 -0.015 0.000 0.806 5 E CB -0.246 29.372 29.700 -0.138 0.000 0.750 5 E HN 0.399 nan 8.360 nan 0.000 0.458 6 M N 0.599 120.056 119.600 -0.238 0.000 2.065 6 M HA -0.203 4.276 4.480 -0.001 0.000 0.259 6 M C 2.092 178.305 176.300 -0.144 0.000 1.069 6 M CA 1.579 56.658 55.300 -0.369 0.000 1.110 6 M CB -0.024 32.323 32.600 -0.422 0.000 1.328 6 M HN 0.134 nan 8.290 nan 0.000 0.405 7 L N -0.359 120.811 121.223 -0.087 0.000 2.141 7 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 7 L C 2.580 179.427 176.870 -0.038 0.000 1.094 7 L CA 1.065 55.862 54.840 -0.073 0.000 0.763 7 L CB -0.580 41.366 42.059 -0.189 0.000 0.908 7 L HN 0.334 nan 8.230 nan 0.000 0.437 8 R N 0.816 121.333 120.500 0.029 0.000 2.120 8 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 8 R C 2.007 178.297 176.300 -0.017 0.000 1.123 8 R CA 1.528 57.594 56.100 -0.057 0.000 0.975 8 R CB -0.438 29.880 30.300 0.031 0.000 0.866 8 R HN 0.288 nan 8.270 nan 0.000 0.446 9 I N 0.367 120.960 120.570 0.039 0.000 2.252 9 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 9 I C 1.340 177.515 176.117 0.096 0.000 1.102 9 I CA 1.406 62.758 61.300 0.087 0.000 1.385 9 I CB -0.268 37.846 38.000 0.189 0.000 1.064 9 I HN 0.189 nan 8.210 nan 0.000 0.414 10 D N 0.360 120.837 120.400 0.128 0.000 2.183 10 D HA -0.119 4.520 4.640 -0.001 0.000 0.203 10 D C 2.067 178.418 176.300 0.086 0.000 0.969 10 D CA 1.036 55.114 54.000 0.130 0.000 0.842 10 D CB 0.019 40.929 40.800 0.183 0.000 0.957 10 D HN 0.324 nan 8.370 nan 0.000 0.484 11 E N -0.216 120.011 120.200 0.046 0.000 2.340 11 E HA 0.246 4.595 4.350 -0.001 0.000 0.198 11 E C 1.282 177.889 176.600 0.013 0.000 0.961 11 E CA 0.492 56.931 56.400 0.065 0.000 0.905 11 E CB 0.881 30.621 29.700 0.066 0.000 0.884 11 E HN 0.173 nan 8.360 nan 0.000 0.491 12 G N 1.564 110.341 108.800 -0.038 0.000 2.796 12 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.571 12 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.571 12 G C -1.085 173.759 174.900 -0.093 0.000 1.370 12 G CA -0.197 44.861 45.100 -0.070 0.000 0.856 12 G HN 0.143 nan 8.290 nan 0.000 0.538 13 L N 0.035 121.201 121.223 -0.095 0.000 2.385 13 L HA 0.919 5.258 4.340 -0.001 0.000 0.273 13 L C 0.028 176.852 176.870 -0.077 0.000 0.990 13 L CA -0.793 54.003 54.840 -0.074 0.000 0.821 13 L CB 1.698 43.721 42.059 -0.059 0.000 1.279 13 L HN 0.787 nan 8.230 nan 0.000 0.412 14 R N 5.567 126.050 120.500 -0.027 0.000 2.538 14 R HA 0.455 4.794 4.340 -0.001 0.000 0.292 14 R C -0.100 176.254 176.300 0.091 0.000 1.008 14 R CA -0.665 55.422 56.100 -0.022 0.000 0.896 14 R CB 1.813 31.988 30.300 -0.208 0.000 1.187 14 R HN 0.728 nan 8.270 nan 0.000 0.440 15 L N 1.257 122.518 121.223 0.063 0.000 2.592 15 L HA 0.198 4.538 4.340 -0.001 0.000 0.227 15 L C 0.455 177.377 176.870 0.085 0.000 1.127 15 L CA 0.432 55.312 54.840 0.068 0.000 0.884 15 L CB -0.110 41.971 42.059 0.037 0.000 1.065 15 L HN 0.339 nan 8.230 nan 0.000 0.457 16 K N 0.611 121.083 120.400 0.120 0.000 2.375 16 K HA 0.454 4.774 4.320 -0.001 0.000 0.249 16 K C -0.338 176.381 176.600 0.198 0.000 0.942 16 K CA -0.616 55.744 56.287 0.121 0.000 0.806 16 K CB 1.643 34.198 32.500 0.092 0.000 1.227 16 K HN -0.135 nan 8.250 nan 0.000 0.430 17 I N 4.875 125.532 120.570 0.145 0.000 2.919 17 I HA -0.058 4.111 4.170 -0.001 0.000 0.303 17 I C -0.182 176.088 176.117 0.256 0.000 1.221 17 I CA 0.704 62.093 61.300 0.147 0.000 1.444 17 I CB -0.162 37.873 38.000 0.057 0.000 1.331 17 I HN 0.640 nan 8.210 nan 0.000 0.572 18 Y N 4.505 124.912 120.300 0.179 0.000 2.644 18 Y HA 0.640 5.189 4.550 -0.001 0.000 0.338 18 Y C -1.215 174.779 175.900 0.157 0.000 1.119 18 Y CA -1.567 56.623 58.100 0.150 0.000 1.060 18 Y CB 1.019 39.531 38.460 0.087 0.000 1.294 18 Y HN 0.263 nan 8.280 nan 0.000 0.472 19 K N 2.397 122.888 120.400 0.152 0.000 2.185 19 K HA 0.210 4.530 4.320 -0.001 0.000 0.269 19 K C -0.864 175.778 176.600 0.070 0.000 0.987 19 K CA -0.839 55.416 56.287 -0.053 0.000 0.865 19 K CB 1.088 33.518 32.500 -0.118 0.000 1.090 19 K HN 0.851 nan 8.250 nan 0.000 0.450 20 D N 0.756 121.130 120.400 -0.044 0.000 2.398 20 D HA -0.070 4.569 4.640 -0.001 0.000 0.264 20 D C 1.160 177.476 176.300 0.027 0.000 1.263 20 D CA -0.155 53.895 54.000 0.084 0.000 1.037 20 D CB 0.101 40.939 40.800 0.064 0.000 1.101 20 D HN 0.568 nan 8.370 nan 0.000 0.551 21 T N -2.809 111.770 114.554 0.042 0.000 2.881 21 T HA -0.154 4.195 4.350 -0.001 0.000 0.270 21 T C 1.102 175.747 174.700 -0.091 0.000 1.068 21 T CA 0.994 63.091 62.100 -0.006 0.000 1.131 21 T CB -0.275 68.604 68.868 0.019 0.000 0.871 21 T HN 0.430 nan 8.240 nan 0.000 0.479 22 E N 0.989 121.084 120.200 -0.175 0.000 2.489 22 E HA 0.235 4.585 4.350 -0.001 0.000 0.193 22 E C 1.563 177.802 176.600 -0.601 0.000 1.057 22 E CA 0.522 56.692 56.400 -0.382 0.000 0.866 22 E CB 0.045 29.444 29.700 -0.501 0.000 0.916 22 E HN 0.767 nan 8.360 nan 0.000 0.500 23 G N 1.236 109.788 108.800 -0.413 0.000 2.132 23 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.234 23 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.234 23 G C -0.115 174.544 174.900 -0.401 0.000 0.989 23 G CA 0.033 44.909 45.100 -0.374 0.000 0.676 23 G HN 0.293 nan 8.290 nan 0.000 0.522 24 Y N -0.930 119.258 120.300 -0.188 0.000 2.376 24 Y HA 0.578 5.128 4.550 -0.002 0.000 0.325 24 Y C 0.910 176.658 175.900 -0.252 0.000 1.199 24 Y CA -1.429 56.539 58.100 -0.220 0.000 1.206 24 Y CB 0.881 39.275 38.460 -0.109 0.000 1.229 24 Y HN 0.141 nan 8.280 nan 0.000 0.480 25 Y N 1.691 122.041 120.300 0.083 0.000 2.496 25 Y HA 0.165 4.714 4.550 -0.002 0.000 0.334 25 Y C 0.319 176.137 175.900 -0.138 0.000 1.080 25 Y CA 0.189 58.256 58.100 -0.055 0.000 1.355 25 Y CB 0.450 38.899 38.460 -0.018 0.000 1.193 25 Y HN 0.534 nan 8.280 nan 0.000 0.523 26 T N 4.887 119.336 114.554 -0.175 0.000 2.883 26 T HA 0.671 5.020 4.350 -0.001 0.000 0.296 26 T C -1.220 173.274 174.700 -0.343 0.000 1.117 26 T CA -0.730 61.166 62.100 -0.339 0.000 1.006 26 T CB 2.185 70.674 68.868 -0.632 0.000 1.191 26 T HN 0.507 nan 8.240 nan 0.000 0.508 27 I N -0.350 120.201 120.570 -0.032 0.000 3.102 27 I HA 0.592 4.761 4.170 -0.001 0.000 0.310 27 I C 0.614 176.897 176.117 0.275 0.000 1.246 27 I CA 0.292 61.696 61.300 0.174 0.000 0.979 27 I CB 1.649 39.728 38.000 0.131 0.000 1.267 27 I HN 0.912 nan 8.210 nan 0.000 0.451 28 G N 4.564 113.521 108.800 0.261 0.000 2.556 28 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.283 28 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.283 28 G C -0.093 174.899 174.900 0.153 0.000 1.177 28 G CA 0.355 45.556 45.100 0.168 0.000 0.978 28 G HN 0.734 nan 8.290 nan 0.000 0.554 29 I N 2.704 123.312 120.570 0.063 0.000 2.325 29 I HA 0.478 4.647 4.170 -0.001 0.000 0.285 29 I C 1.418 177.637 176.117 0.170 0.000 1.128 29 I CA 0.875 62.125 61.300 -0.084 0.000 1.261 29 I CB 0.254 37.843 38.000 -0.684 0.000 1.529 29 I HN 1.779 nan 8.210 nan 0.000 0.557 30 G N 2.789 111.760 108.800 0.285 0.000 2.225 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.267 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.267 30 G C 0.183 175.224 174.900 0.236 0.000 1.024 30 G CA 0.042 45.350 45.100 0.346 0.000 0.784 30 G HN 0.746 nan 8.290 nan 0.000 0.507 31 H N -0.348 118.800 119.070 0.131 0.000 2.911 31 H HA 0.509 5.064 4.556 -0.001 0.000 0.273 31 H C 0.757 176.078 175.328 -0.012 0.000 1.157 31 H CA -0.817 55.258 56.048 0.044 0.000 1.402 31 H CB 0.292 30.100 29.762 0.078 0.000 1.463 31 H HN 0.373 nan 8.280 nan 0.000 0.475 32 L N 5.495 126.488 121.223 -0.383 0.000 2.513 32 L HA 0.024 4.364 4.340 -0.001 0.000 0.272 32 L C -0.122 176.587 176.870 -0.268 0.000 1.187 32 L CA 0.540 55.223 54.840 -0.261 0.000 0.895 32 L CB 0.266 42.188 42.059 -0.228 0.000 1.147 32 L HN 0.847 nan 8.230 nan 0.000 0.483 33 L N 3.010 124.186 121.223 -0.078 0.000 2.189 33 L HA 0.246 4.585 4.340 -0.001 0.000 0.199 33 L C 0.849 177.697 176.870 -0.037 0.000 1.074 33 L CA 0.744 55.582 54.840 -0.004 0.000 0.783 33 L CB -0.085 42.009 42.059 0.060 0.000 0.955 33 L HN 0.781 nan 8.230 nan 0.000 0.460 34 T N -1.805 112.732 114.554 -0.027 0.000 2.885 34 T HA 0.224 4.574 4.350 -0.001 0.000 0.322 34 T C -0.277 174.338 174.700 -0.142 0.000 1.387 34 T CA -0.647 61.416 62.100 -0.062 0.000 1.041 34 T CB 1.649 70.521 68.868 0.007 0.000 1.287 34 T HN -0.012 nan 8.240 nan 0.000 0.491 35 K N 1.174 121.398 120.400 -0.294 0.000 2.444 35 K HA 0.163 4.482 4.320 -0.001 0.000 0.193 35 K C 0.950 177.479 176.600 -0.119 0.000 1.024 35 K CA -0.044 55.909 56.287 -0.556 0.000 1.077 35 K CB 0.292 32.359 32.500 -0.720 0.000 0.833 35 K HN 0.515 nan 8.250 nan 0.000 0.517 36 S N 1.677 117.377 115.700 -0.000 0.000 2.564 36 S HA 0.117 4.586 4.470 -0.001 0.000 0.278 36 S C -1.839 172.881 174.600 0.200 0.000 1.333 36 S CA -1.277 56.972 58.200 0.081 0.000 1.048 36 S CB 0.865 64.095 63.200 0.049 0.000 0.900 36 S HN -0.105 nan 8.310 nan 0.000 0.505 37 P HA 0.085 nan 4.420 nan 0.000 0.237 37 P C 0.096 177.578 177.300 0.302 0.000 1.178 37 P CA 0.374 63.600 63.100 0.211 0.000 0.766 37 P CB 0.023 31.796 31.700 0.122 0.000 0.876 38 S N 0.321 116.144 115.700 0.204 0.000 2.430 38 S HA 0.176 4.645 4.470 -0.001 0.000 0.289 38 S C 1.050 175.615 174.600 -0.058 0.000 1.143 38 S CA -0.701 57.561 58.200 0.102 0.000 1.067 38 S CB 0.050 63.273 63.200 0.038 0.000 0.964 38 S HN -0.124 nan 8.310 nan 0.000 0.485 39 L N 5.996 127.110 121.223 -0.182 0.000 2.187 39 L HA -0.037 4.302 4.340 -0.001 0.000 0.213 39 L C 1.781 178.454 176.870 -0.329 0.000 1.100 39 L CA 1.837 56.335 54.840 -0.570 0.000 0.765 39 L CB -0.665 41.220 42.059 -0.290 0.000 0.904 39 L HN 0.666 nan 8.230 nan 0.000 0.437 40 N N -0.018 118.587 118.700 -0.159 0.000 2.207 40 N HA -0.043 4.696 4.740 -0.001 0.000 0.182 40 N C 1.855 177.308 175.510 -0.094 0.000 1.020 40 N CA 1.369 54.358 53.050 -0.103 0.000 0.858 40 N CB -0.282 38.173 38.487 -0.053 0.000 0.991 40 N HN 0.498 nan 8.380 nan 0.000 0.427 41 A N 1.127 123.901 122.820 -0.076 0.000 1.978 41 A HA -0.047 4.272 4.320 -0.001 0.000 0.220 41 A C 2.336 179.875 177.584 -0.075 0.000 1.170 41 A CA 1.938 53.944 52.037 -0.051 0.000 0.636 41 A CB -0.654 18.336 19.000 -0.017 0.000 0.810 41 A HN 0.327 nan 8.150 nan 0.000 0.448 42 A N -0.362 122.365 122.820 -0.154 0.000 1.898 42 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 42 A C 2.084 179.591 177.584 -0.129 0.000 1.181 42 A CA 1.783 53.714 52.037 -0.177 0.000 0.620 42 A CB -0.356 18.379 19.000 -0.442 0.000 0.819 42 A HN 0.512 nan 8.150 nan 0.000 0.442 43 K N -0.354 119.959 120.400 -0.143 0.000 2.217 43 K HA -0.045 4.274 4.320 -0.001 0.000 0.202 43 K C 2.322 178.891 176.600 -0.051 0.000 1.051 43 K CA 1.080 57.314 56.287 -0.088 0.000 0.952 43 K CB -0.084 32.364 32.500 -0.086 0.000 0.736 43 K HN 0.457 nan 8.250 nan 0.000 0.453 44 S N 0.808 116.478 115.700 -0.050 0.000 2.371 44 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 44 S C 1.751 176.340 174.600 -0.018 0.000 1.029 44 S CA 0.981 59.163 58.200 -0.030 0.000 0.978 44 S CB -0.020 63.163 63.200 -0.029 0.000 0.833 44 S HN 0.176 nan 8.310 nan 0.000 0.466 45 E N 1.020 121.210 120.200 -0.017 0.000 2.077 45 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 45 E C 2.087 178.696 176.600 0.015 0.000 0.989 45 E CA 0.841 57.243 56.400 0.003 0.000 0.800 45 E CB -0.632 29.073 29.700 0.009 0.000 0.746 45 E HN 0.483 nan 8.360 nan 0.000 0.452 46 L N 1.951 123.177 121.223 0.005 0.000 2.012 46 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 46 L C 1.537 178.406 176.870 -0.003 0.000 1.073 46 L CA 1.960 56.805 54.840 0.008 0.000 0.748 46 L CB -0.455 41.605 42.059 0.000 0.000 0.891 46 L HN -0.079 nan 8.230 nan 0.000 0.431 47 D N -0.468 119.928 120.400 -0.008 0.000 2.178 47 D HA -0.213 4.426 4.640 -0.001 0.000 0.202 47 D C 2.102 178.398 176.300 -0.006 0.000 0.974 47 D CA 1.391 55.386 54.000 -0.008 0.000 0.841 47 D CB -0.087 40.707 40.800 -0.010 0.000 0.953 47 D HN 0.481 nan 8.370 nan 0.000 0.478 48 K N 0.886 121.285 120.400 -0.003 0.000 2.057 48 K HA -0.046 4.273 4.320 -0.001 0.000 0.206 48 K C 1.972 178.573 176.600 0.002 0.000 1.050 48 K CA 1.256 57.543 56.287 0.001 0.000 0.935 48 K CB -0.007 32.495 32.500 0.003 0.000 0.715 48 K HN -0.001 nan 8.250 nan 0.000 0.439 49 A N 1.008 123.830 122.820 0.004 0.000 1.969 49 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 49 A C 1.950 179.518 177.584 -0.027 0.000 1.169 49 A CA 1.060 53.093 52.037 -0.007 0.000 0.635 49 A CB -0.243 18.752 19.000 -0.008 0.000 0.810 49 A HN 0.326 nan 8.150 nan 0.000 0.445 50 I N -1.850 118.706 120.570 -0.023 0.000 2.867 50 I HA 0.138 4.307 4.170 -0.001 0.000 0.265 50 I C 1.854 177.964 176.117 -0.012 0.000 1.162 50 I CA 1.383 62.670 61.300 -0.021 0.000 1.471 50 I CB -1.189 36.800 38.000 -0.018 0.000 1.123 50 I HN 0.513 nan 8.210 nan 0.000 0.440 51 G N 2.478 111.273 108.800 -0.008 0.000 2.141 51 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.242 51 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.242 51 G C 0.439 175.336 174.900 -0.005 0.000 0.982 51 G CA 0.418 45.515 45.100 -0.005 0.000 0.662 51 G HN 0.561 nan 8.290 nan 0.000 0.527 52 R N -1.488 119.009 120.500 -0.005 0.000 2.817 52 R HA 0.611 4.950 4.340 -0.001 0.000 0.268 52 R C -1.088 175.209 176.300 -0.005 0.000 1.027 52 R CA -0.975 55.122 56.100 -0.004 0.000 0.928 52 R CB 0.424 30.722 30.300 -0.003 0.000 1.228 52 R HN -0.012 nan 8.270 nan 0.000 0.469 53 N N 0.063 118.760 118.700 -0.005 0.000 2.401 53 N HA 0.183 4.922 4.740 -0.001 0.000 0.255 53 N C -0.259 175.248 175.510 -0.005 0.000 1.110 53 N CA -0.239 52.808 53.050 -0.006 0.000 0.949 53 N CB 0.788 39.272 38.487 -0.005 0.000 1.110 53 N HN 0.521 nan 8.380 nan 0.000 0.490 54 C N 1.522 120.818 119.300 -0.006 0.000 2.674 54 C HA 0.245 4.704 4.460 -0.001 0.000 0.276 54 C C 1.025 176.013 174.990 -0.002 0.000 1.300 54 C CA -0.321 58.695 59.018 -0.003 0.000 1.732 54 C CB -1.453 26.286 27.740 -0.001 0.000 2.076 54 C HN 0.959 nan 8.230 nan 0.000 0.548 55 N N 0.134 118.830 118.700 -0.007 0.000 2.738 55 N HA -0.130 4.609 4.740 -0.001 0.000 0.249 55 N C 0.724 176.230 175.510 -0.006 0.000 1.047 55 N CA 1.365 54.410 53.050 -0.008 0.000 0.707 55 N CB -1.286 37.199 38.487 -0.004 0.000 0.937 55 N HN 0.893 nan 8.380 nan 0.000 0.545 56 G N -2.596 106.199 108.800 -0.009 0.000 2.168 56 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.263 56 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.263 56 G C -0.000 174.913 174.900 0.022 0.000 0.977 56 G CA 0.567 45.666 45.100 -0.001 0.000 0.659 56 G HN 0.983 nan 8.290 nan 0.000 0.533 57 V N 1.220 121.145 119.914 0.019 0.000 2.841 57 V HA 0.811 4.930 4.120 -0.001 0.000 0.310 57 V C 0.294 176.403 176.094 0.024 0.000 1.090 57 V CA -0.381 61.937 62.300 0.029 0.000 0.930 57 V CB 2.103 33.940 31.823 0.023 0.000 1.014 57 V HN 0.812 nan 8.190 nan 0.000 0.425 58 I N 0.299 120.887 120.570 0.030 0.000 3.042 58 I HA 0.879 5.049 4.170 -0.001 0.000 0.310 58 I C 0.134 176.265 176.117 0.023 0.000 1.117 58 I CA -0.617 60.697 61.300 0.023 0.000 1.003 58 I CB 2.536 40.551 38.000 0.024 0.000 1.228 58 I HN 0.678 nan 8.210 nan 0.000 0.443 59 T N -0.728 113.837 114.554 0.018 0.000 2.847 59 T HA 0.321 4.670 4.350 -0.001 0.000 0.279 59 T C 0.788 175.500 174.700 0.021 0.000 0.984 59 T CA -0.420 61.691 62.100 0.017 0.000 0.988 59 T CB 1.686 70.561 68.868 0.012 0.000 1.040 59 T HN 0.888 nan 8.240 nan 0.000 0.528 60 K N 0.476 120.887 120.400 0.019 0.000 2.044 60 K HA -0.211 4.108 4.320 -0.001 0.000 0.210 60 K C 1.727 178.345 176.600 0.030 0.000 1.049 60 K CA 2.288 58.588 56.287 0.022 0.000 0.927 60 K CB -0.502 32.007 32.500 0.015 0.000 0.713 60 K HN 0.739 nan 8.250 nan 0.000 0.443 61 D N 0.113 120.526 120.400 0.023 0.000 2.116 61 D HA -0.178 4.461 4.640 -0.001 0.000 0.193 61 D C 1.706 178.024 176.300 0.030 0.000 0.998 61 D CA 1.720 55.734 54.000 0.023 0.000 0.836 61 D CB 0.074 40.881 40.800 0.012 0.000 0.951 61 D HN 0.338 nan 8.370 nan 0.000 0.449 62 E N 0.057 120.271 120.200 0.024 0.000 2.077 62 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 62 E C 2.129 178.748 176.600 0.031 0.000 0.989 62 E CA 0.968 57.379 56.400 0.019 0.000 0.800 62 E CB -0.110 29.595 29.700 0.009 0.000 0.746 62 E HN 0.279 nan 8.360 nan 0.000 0.452 63 A N 1.253 124.100 122.820 0.045 0.000 1.902 63 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 63 A C 1.937 179.599 177.584 0.131 0.000 1.181 63 A CA 1.521 53.599 52.037 0.068 0.000 0.623 63 A CB -0.381 18.652 19.000 0.056 0.000 0.818 63 A HN 0.145 nan 8.150 nan 0.000 0.443 64 E N -0.624 119.656 120.200 0.133 0.000 2.150 64 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 64 E C 2.050 178.767 176.600 0.194 0.000 0.985 64 E CA 1.295 57.820 56.400 0.209 0.000 0.814 64 E CB -0.066 29.713 29.700 0.133 0.000 0.752 64 E HN 0.676 nan 8.360 nan 0.000 0.466 65 K N 0.932 121.399 120.400 0.111 0.000 2.026 65 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 65 K C 2.012 178.677 176.600 0.108 0.000 1.048 65 K CA 1.032 57.368 56.287 0.081 0.000 0.929 65 K CB -0.072 32.450 32.500 0.038 0.000 0.713 65 K HN 0.064 nan 8.250 nan 0.000 0.439 66 L N 0.225 121.503 121.223 0.092 0.000 2.042 66 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 66 L C 2.430 179.468 176.870 0.280 0.000 1.076 66 L CA 1.477 56.357 54.840 0.066 0.000 0.749 66 L CB -0.483 41.506 42.059 -0.117 0.000 0.893 66 L HN 0.277 nan 8.230 nan 0.000 0.432 67 F N 1.021 121.074 119.950 0.171 0.000 2.102 67 F HA -0.271 4.256 4.527 -0.001 0.000 0.298 67 F C 2.257 178.253 175.800 0.327 0.000 1.105 67 F CA 1.718 59.889 58.000 0.285 0.000 1.239 67 F CB -0.086 39.069 39.000 0.257 0.000 0.991 67 F HN 0.147 nan 8.300 nan 0.000 0.474 68 N N -0.063 118.801 118.700 0.273 0.000 2.104 68 N HA -0.266 4.473 4.740 -0.001 0.000 0.190 68 N C 1.651 177.257 175.510 0.161 0.000 1.024 68 N CA 1.750 54.910 53.050 0.183 0.000 0.853 68 N CB -0.221 38.315 38.487 0.081 0.000 1.008 68 N HN 0.474 nan 8.380 nan 0.000 0.424 69 Q N 0.423 120.315 119.800 0.154 0.000 2.084 69 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 69 Q C 1.133 177.220 176.000 0.144 0.000 0.978 69 Q CA 1.159 57.036 55.803 0.124 0.000 0.844 69 Q CB 0.029 28.828 28.738 0.102 0.000 0.898 69 Q HN 0.397 nan 8.270 nan 0.000 0.426 70 D N -0.019 120.519 120.400 0.229 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.199 70 D C 1.969 178.409 176.300 0.233 0.000 0.984 70 D CA 0.878 55.016 54.000 0.231 0.000 0.834 70 D CB -0.095 40.890 40.800 0.308 0.000 0.955 70 D HN 0.059 nan 8.370 nan 0.000 0.465 71 V N 0.930 120.964 119.914 0.200 0.000 2.358 71 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 71 V C 2.115 178.209 176.094 0.000 0.000 1.047 71 V CA 1.730 64.033 62.300 0.005 0.000 1.035 71 V CB -0.449 31.075 31.823 -0.498 0.000 0.658 71 V HN 0.078 nan 8.190 nan 0.000 0.452 72 D N 0.442 120.864 120.400 0.037 0.000 2.104 72 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 72 D C 2.132 178.440 176.300 0.014 0.000 0.994 72 D CA 1.651 55.670 54.000 0.031 0.000 0.830 72 D CB -0.174 40.657 40.800 0.052 0.000 0.959 72 D HN 0.356 nan 8.370 nan 0.000 0.452 73 A N 0.371 123.208 122.820 0.029 0.000 1.933 73 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 73 A C 2.353 179.933 177.584 -0.008 0.000 1.175 73 A CA 2.239 54.282 52.037 0.009 0.000 0.628 73 A CB -1.070 17.940 19.000 0.016 0.000 0.814 73 A HN 0.335 nan 8.150 nan 0.000 0.444 74 A N -0.511 122.318 122.820 0.015 0.000 1.877 74 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 74 A C 2.248 179.806 177.584 -0.043 0.000 1.186 74 A CA 1.858 53.902 52.037 0.011 0.000 0.620 74 A CB -1.046 18.012 19.000 0.098 0.000 0.822 74 A HN 0.400 nan 8.150 nan 0.000 0.443 75 V N 0.124 120.003 119.914 -0.059 0.000 2.255 75 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 75 V C 2.664 178.662 176.094 -0.161 0.000 1.051 75 V CA 2.366 64.585 62.300 -0.135 0.000 1.018 75 V CB -0.856 30.907 31.823 -0.100 0.000 0.641 75 V HN 0.527 nan 8.190 nan 0.000 0.445 76 R N 0.012 120.457 120.500 -0.092 0.000 2.096 76 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 76 R C 2.461 178.713 176.300 -0.080 0.000 1.127 76 R CA 1.411 57.464 56.100 -0.078 0.000 0.968 76 R CB -0.820 29.455 30.300 -0.042 0.000 0.861 76 R HN 0.613 nan 8.270 nan 0.000 0.440 77 G N 1.277 110.034 108.800 -0.071 0.000 2.418 77 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 77 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 77 G C 1.457 176.308 174.900 -0.081 0.000 1.158 77 G CA 0.528 45.590 45.100 -0.063 0.000 0.771 77 G HN 0.157 nan 8.290 nan 0.000 0.545 78 I N 0.493 120.991 120.570 -0.121 0.000 2.208 78 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 78 I C 2.603 178.627 176.117 -0.156 0.000 1.097 78 I CA 0.837 62.047 61.300 -0.149 0.000 1.363 78 I CB -0.169 37.665 38.000 -0.276 0.000 1.051 78 I HN 0.126 nan 8.210 nan 0.000 0.413 79 L N -0.150 120.958 121.223 -0.192 0.000 2.275 79 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 79 L C 2.368 179.196 176.870 -0.070 0.000 1.119 79 L CA 1.030 55.786 54.840 -0.140 0.000 0.790 79 L CB -0.463 41.510 42.059 -0.144 0.000 0.919 79 L HN 0.165 nan 8.230 nan 0.000 0.443 80 R N -0.673 119.790 120.500 -0.062 0.000 2.312 80 R HA 0.079 4.418 4.340 -0.001 0.000 0.205 80 R C 0.606 176.889 176.300 -0.029 0.000 0.904 80 R CA -0.154 55.924 56.100 -0.037 0.000 1.052 80 R CB 0.132 30.411 30.300 -0.034 0.000 1.014 80 R HN 0.230 nan 8.270 nan 0.000 0.503 81 N N 0.476 119.156 118.700 -0.033 0.000 2.455 81 N HA 0.091 4.830 4.740 -0.001 0.000 0.280 81 N C 0.341 175.846 175.510 -0.008 0.000 1.055 81 N CA 0.106 53.144 53.050 -0.020 0.000 0.961 81 N CB 1.816 40.290 38.487 -0.023 0.000 1.121 81 N HN 0.005 nan 8.380 nan 0.000 0.476 82 A N 3.994 126.812 122.820 -0.003 0.000 2.067 82 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 82 A C 1.853 179.443 177.584 0.010 0.000 1.158 82 A CA 1.279 53.318 52.037 0.004 0.000 0.661 82 A CB 0.023 19.025 19.000 0.003 0.000 0.801 82 A HN 0.730 nan 8.150 nan 0.000 0.452 83 K N -0.746 119.660 120.400 0.009 0.000 2.284 83 K HA 0.294 4.613 4.320 -0.001 0.000 0.198 83 K C 1.600 178.214 176.600 0.023 0.000 1.048 83 K CA 0.416 56.712 56.287 0.015 0.000 0.987 83 K CB -0.047 32.462 32.500 0.015 0.000 0.800 83 K HN 0.459 nan 8.250 nan 0.000 0.486 84 L N 0.275 121.510 121.223 0.021 0.000 2.102 84 L HA 0.018 4.357 4.340 -0.001 0.000 0.202 84 L C 2.347 179.258 176.870 0.068 0.000 1.076 84 L CA 0.828 55.689 54.840 0.036 0.000 0.761 84 L CB -0.347 41.719 42.059 0.012 0.000 0.921 84 L HN 0.066 nan 8.230 nan 0.000 0.444 85 K N 0.638 121.063 120.400 0.041 0.000 2.034 85 K HA -0.197 4.122 4.320 -0.001 0.000 0.214 85 K C -0.525 176.142 176.600 0.111 0.000 1.051 85 K CA 1.969 58.294 56.287 0.062 0.000 0.931 85 K CB -0.843 31.671 32.500 0.023 0.000 0.715 85 K HN 0.176 nan 8.250 nan 0.000 0.446 86 P HA -0.115 nan 4.420 nan 0.000 0.217 86 P C 1.447 178.799 177.300 0.086 0.000 1.150 86 P CA 1.005 64.147 63.100 0.070 0.000 0.832 86 P CB -0.012 31.713 31.700 0.042 0.000 0.787 87 V N -1.222 118.749 119.914 0.095 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 87 V C 2.450 178.629 176.094 0.141 0.000 1.045 87 V CA 1.667 64.027 62.300 0.100 0.000 1.024 87 V CB -1.574 30.298 31.823 0.083 0.000 0.651 87 V HN -0.005 nan 8.190 nan 0.000 0.449 88 Y N 1.551 121.881 120.300 0.049 0.000 2.097 88 Y HA -0.283 4.266 4.550 -0.003 0.000 0.282 88 Y C 2.456 178.386 175.900 0.050 0.000 1.152 88 Y CA 2.192 60.325 58.100 0.054 0.000 1.136 88 Y CB -0.285 38.197 38.460 0.037 0.000 0.975 88 Y HN 0.291 nan 8.280 nan 0.000 0.498 89 D N -0.786 119.745 120.400 0.218 0.000 2.182 89 D HA -0.169 4.470 4.640 -0.001 0.000 0.201 89 D C 2.341 178.668 176.300 0.044 0.000 0.986 89 D CA 1.588 55.661 54.000 0.121 0.000 0.847 89 D CB -0.465 40.405 40.800 0.116 0.000 0.942 89 D HN 0.482 nan 8.370 nan 0.000 0.467 90 S N -0.641 115.088 115.700 0.049 0.000 2.522 90 S HA 0.014 4.483 4.470 -0.001 0.000 0.227 90 S C 1.000 175.631 174.600 0.052 0.000 0.986 90 S CA -0.104 58.123 58.200 0.046 0.000 0.929 90 S CB -0.101 63.130 63.200 0.051 0.000 0.769 90 S HN 0.090 nan 8.310 nan 0.000 0.529 91 L N 2.760 123.985 121.223 0.004 0.000 2.399 91 L HA 0.387 4.727 4.340 -0.001 0.000 0.265 91 L C 0.532 177.360 176.870 -0.069 0.000 1.089 91 L CA -0.971 53.873 54.840 0.007 0.000 0.802 91 L CB 0.607 42.639 42.059 -0.044 0.000 1.180 91 L HN 0.384 nan 8.230 nan 0.000 0.454 92 D N 0.941 121.306 120.400 -0.059 0.000 2.377 92 D HA 0.080 4.719 4.640 -0.001 0.000 0.245 92 D C 0.762 176.963 176.300 -0.165 0.000 1.196 92 D CA -0.089 53.852 54.000 -0.098 0.000 0.962 92 D CB 1.436 42.179 40.800 -0.094 0.000 1.127 92 D HN 0.578 nan 8.370 nan 0.000 0.471 93 A N 1.002 123.740 122.820 -0.136 0.000 1.892 93 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 93 A C 2.393 179.867 177.584 -0.183 0.000 1.188 93 A CA 1.961 53.922 52.037 -0.127 0.000 0.631 93 A CB -1.008 17.965 19.000 -0.045 0.000 0.822 93 A HN 0.466 nan 8.150 nan 0.000 0.447 94 V N -0.076 119.668 119.914 -0.283 0.000 2.307 94 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 94 V C 2.589 178.363 176.094 -0.532 0.000 1.045 94 V CA 2.205 64.174 62.300 -0.552 0.000 1.024 94 V CB -0.885 30.456 31.823 -0.804 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.227 120.024 120.500 -0.414 0.000 2.120 95 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 95 R C 2.521 178.681 176.300 -0.232 0.000 1.123 95 R CA 1.223 57.122 56.100 -0.335 0.000 0.975 95 R CB -0.358 29.824 30.300 -0.195 0.000 0.866 95 R HN 0.471 nan 8.270 nan 0.000 0.446 96 R N -0.026 120.324 120.500 -0.249 0.000 2.105 96 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 96 R C 2.366 178.616 176.300 -0.083 0.000 1.135 96 R CA 1.595 57.532 56.100 -0.271 0.000 0.967 96 R CB -0.413 29.577 30.300 -0.517 0.000 0.861 96 R HN 0.272 nan 8.270 nan 0.000 0.442 97 C N -0.194 119.023 119.300 -0.138 0.000 2.425 97 C HA -0.071 4.389 4.460 -0.001 0.000 0.277 97 C C 2.882 177.782 174.990 -0.150 0.000 1.280 97 C CA 0.684 59.656 59.018 -0.076 0.000 1.744 97 C CB -0.955 26.796 27.740 0.018 0.000 1.989 97 C HN 0.597 nan 8.230 nan 0.000 0.491 98 A N -0.002 122.602 122.820 -0.360 0.000 1.902 98 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 98 A C 2.030 179.444 177.584 -0.282 0.000 1.181 98 A CA 1.614 53.305 52.037 -0.578 0.000 0.623 98 A CB -0.573 17.562 19.000 -1.441 0.000 0.818 98 A HN 0.496 nan 8.150 nan 0.000 0.443 99 L N -0.281 120.945 121.223 0.005 0.000 2.109 99 L HA 0.013 4.353 4.340 -0.001 0.000 0.207 99 L C 2.169 179.121 176.870 0.136 0.000 1.086 99 L CA 1.352 56.346 54.840 0.257 0.000 0.760 99 L CB -0.329 41.935 42.059 0.343 0.000 0.910 99 L HN 0.423 nan 8.230 nan 0.000 0.437 100 I N -0.424 120.213 120.570 0.112 0.000 2.286 100 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 100 I C 2.344 178.505 176.117 0.074 0.000 1.115 100 I CA 1.190 62.540 61.300 0.085 0.000 1.392 100 I CB -0.518 37.514 38.000 0.053 0.000 1.065 100 I HN 0.427 nan 8.210 nan 0.000 0.418 101 N N 1.383 120.103 118.700 0.033 0.000 2.058 101 N HA -0.192 4.547 4.740 -0.001 0.000 0.191 101 N C 1.981 177.566 175.510 0.125 0.000 1.037 101 N CA 1.769 54.855 53.050 0.060 0.000 0.848 101 N CB -0.113 38.396 38.487 0.037 0.000 1.021 101 N HN 0.261 nan 8.380 nan 0.000 0.422 102 M N 0.085 119.714 119.600 0.049 0.000 2.108 102 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 102 M C 2.224 178.480 176.300 -0.074 0.000 1.066 102 M CA 1.175 56.415 55.300 -0.101 0.000 1.107 102 M CB -0.205 32.225 32.600 -0.283 0.000 1.356 102 M HN -0.037 nan 8.290 nan 0.000 0.406 103 V N -0.285 119.627 119.914 -0.004 0.000 2.427 103 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 103 V C 2.085 178.223 176.094 0.073 0.000 1.051 103 V CA 1.735 64.037 62.300 0.003 0.000 1.048 103 V CB -0.758 31.070 31.823 0.007 0.000 0.666 103 V HN 0.374 nan 8.190 nan 0.000 0.456 104 F N 0.632 120.574 119.950 -0.014 0.000 2.134 104 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 104 F C 2.550 178.371 175.800 0.036 0.000 1.097 104 F CA 2.340 60.352 58.000 0.021 0.000 1.264 104 F CB -0.124 38.907 39.000 0.050 0.000 1.001 104 F HN 0.121 nan 8.300 nan 0.000 0.479 105 Q N 0.031 120.011 119.800 0.300 0.000 2.049 105 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 105 Q C 1.961 178.006 176.000 0.075 0.000 0.971 105 Q CA 1.794 57.729 55.803 0.221 0.000 0.833 105 Q CB -0.077 28.825 28.738 0.274 0.000 0.896 105 Q HN 0.611 nan 8.270 nan 0.000 0.434 106 M N -1.832 117.770 119.600 0.004 0.000 2.347 106 M HA 0.364 4.843 4.480 -0.001 0.000 0.302 106 M C 0.229 176.502 176.300 -0.044 0.000 1.051 106 M CA 0.548 55.833 55.300 -0.024 0.000 0.988 106 M CB 1.198 33.754 32.600 -0.074 0.000 1.475 106 M HN 0.126 nan 8.290 nan 0.000 0.530 107 G N 1.900 110.664 108.800 -0.060 0.000 2.757 107 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G C -0.040 174.827 174.900 -0.056 0.000 1.452 107 G CA 0.143 45.205 45.100 -0.062 0.000 0.922 107 G HN 0.617 nan 8.290 nan 0.000 0.588 108 E N -0.265 119.906 120.200 -0.048 0.000 2.070 108 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 108 E C 2.668 179.252 176.600 -0.026 0.000 1.004 108 E CA 2.127 58.503 56.400 -0.040 0.000 0.805 108 E CB -0.160 29.518 29.700 -0.036 0.000 0.744 108 E HN 0.665 nan 8.360 nan 0.000 0.451 109 T N -0.372 114.172 114.554 -0.017 0.000 2.708 109 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 109 T C 1.737 176.452 174.700 0.025 0.000 1.037 109 T CA 1.220 63.321 62.100 0.003 0.000 1.146 109 T CB -0.655 68.215 68.868 0.002 0.000 0.865 109 T HN 0.387 nan 8.240 nan 0.000 0.435 110 G N 1.083 109.895 108.800 0.019 0.000 2.446 110 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 110 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 110 G C 1.698 176.639 174.900 0.068 0.000 1.168 110 G CA 1.008 46.145 45.100 0.062 0.000 0.771 110 G HN 0.452 nan 8.290 nan 0.000 0.551 111 V N 1.530 121.396 119.914 -0.081 0.000 2.358 111 V HA -0.058 4.061 4.120 -0.001 0.000 0.246 111 V C 3.299 179.388 176.094 -0.008 0.000 1.047 111 V CA 1.722 63.897 62.300 -0.208 0.000 1.035 111 V CB -0.849 30.821 31.823 -0.255 0.000 0.658 111 V HN 0.462 nan 8.190 nan 0.000 0.452 112 A N 0.855 123.687 122.820 0.021 0.000 2.024 112 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 112 A C 2.299 179.940 177.584 0.096 0.000 1.164 112 A CA 1.786 53.852 52.037 0.047 0.000 0.643 112 A CB -1.028 17.986 19.000 0.022 0.000 0.806 112 A HN 0.565 nan 8.150 nan 0.000 0.451 113 G N -1.842 107.051 108.800 0.155 0.000 2.559 113 G HA2 0.008 3.967 3.960 -0.001 0.000 0.216 113 G HA3 0.008 3.967 3.960 -0.001 0.000 0.216 113 G C 0.624 175.628 174.900 0.174 0.000 1.126 113 G CA 0.092 45.283 45.100 0.152 0.000 0.778 113 G HN 0.498 nan 8.290 nan 0.000 0.543 114 F N 1.953 121.881 119.950 -0.037 0.000 2.833 114 F HA 0.161 4.687 4.527 -0.003 0.000 0.327 114 F C 2.018 177.794 175.800 -0.040 0.000 1.184 114 F CA -0.633 57.343 58.000 -0.039 0.000 1.328 114 F CB -0.062 38.898 39.000 -0.068 0.000 1.440 114 F HN -0.047 nan 8.300 nan 0.000 0.569 115 T N -0.217 114.383 114.554 0.076 0.000 2.592 115 T HA -0.292 4.057 4.350 -0.001 0.000 0.267 115 T C 1.942 176.653 174.700 0.018 0.000 1.060 115 T CA 1.940 64.061 62.100 0.034 0.000 1.167 115 T CB -0.142 68.730 68.868 0.007 0.000 0.863 115 T HN 0.398 nan 8.240 nan 0.000 0.431 116 N N 0.897 119.598 118.700 0.002 0.000 2.120 116 N HA -0.025 4.715 4.740 -0.001 0.000 0.188 116 N C 2.240 177.749 175.510 -0.002 0.000 1.024 116 N CA 1.114 54.158 53.050 -0.009 0.000 0.852 116 N CB -0.666 37.806 38.487 -0.025 0.000 1.003 116 N HN 0.284 nan 8.380 nan 0.000 0.424 117 S N 1.419 117.136 115.700 0.027 0.000 2.368 117 S HA 0.028 4.497 4.470 -0.001 0.000 0.225 117 S C 2.157 176.743 174.600 -0.024 0.000 1.030 117 S CA 0.614 58.829 58.200 0.026 0.000 0.999 117 S CB -0.286 62.983 63.200 0.115 0.000 0.844 117 S HN 0.237 nan 8.310 nan 0.000 0.459 118 L N 0.925 122.147 121.223 -0.001 0.000 2.042 118 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 118 L C 2.784 179.636 176.870 -0.029 0.000 1.076 118 L CA 1.352 56.177 54.840 -0.025 0.000 0.749 118 L CB -0.488 41.576 42.059 0.007 0.000 0.893 118 L HN 0.262 nan 8.230 nan 0.000 0.432 119 R N 0.225 120.711 120.500 -0.024 0.000 2.081 119 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 119 R C 2.335 178.598 176.300 -0.062 0.000 1.131 119 R CA 1.507 57.586 56.100 -0.035 0.000 0.960 119 R CB -0.119 30.164 30.300 -0.028 0.000 0.856 119 R HN 0.308 nan 8.270 nan 0.000 0.436 120 M N 0.245 119.806 119.600 -0.065 0.000 2.175 120 M HA -0.149 4.330 4.480 -0.001 0.000 0.264 120 M C 2.156 178.372 176.300 -0.140 0.000 1.063 120 M CA 1.454 56.695 55.300 -0.098 0.000 1.119 120 M CB -0.131 32.427 32.600 -0.069 0.000 1.377 120 M HN 0.143 nan 8.290 nan 0.000 0.415 121 L N -0.462 120.708 121.223 -0.088 0.000 2.056 121 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 121 L C 2.661 179.485 176.870 -0.077 0.000 1.078 121 L CA 1.264 56.089 54.840 -0.025 0.000 0.749 121 L CB -0.702 41.367 42.059 0.017 0.000 0.901 121 L HN 0.369 nan 8.230 nan 0.000 0.433 122 Q N 0.032 119.797 119.800 -0.058 0.000 2.135 122 Q HA -0.261 4.078 4.340 -0.001 0.000 0.204 122 Q C 1.996 177.924 176.000 -0.120 0.000 0.981 122 Q CA 1.585 57.359 55.803 -0.049 0.000 0.856 122 Q CB 0.033 28.755 28.738 -0.027 0.000 0.902 122 Q HN 0.582 nan 8.270 nan 0.000 0.425 123 Q N -0.178 119.518 119.800 -0.174 0.000 2.444 123 Q HA -0.011 4.328 4.340 -0.001 0.000 0.206 123 Q C -0.364 175.407 176.000 -0.380 0.000 0.948 123 Q CA 0.216 55.891 55.803 -0.214 0.000 0.946 123 Q CB 0.333 28.967 28.738 -0.174 0.000 1.027 123 Q HN 0.188 nan 8.270 nan 0.000 0.513 124 K N 0.246 120.260 120.400 -0.644 0.000 3.129 124 K HA -0.200 4.120 4.320 -0.001 0.000 0.273 124 K C -0.666 175.116 176.600 -1.364 0.000 1.123 124 K CA 0.538 55.976 56.287 -1.415 0.000 0.800 124 K CB -1.352 30.592 32.500 -0.926 0.000 1.238 124 K HN 0.256 nan 8.250 nan 0.000 0.492 125 R N 0.385 120.412 120.500 -0.789 0.000 3.070 125 R HA 0.111 4.450 4.340 -0.001 0.000 0.252 125 R C 0.749 176.920 176.300 -0.215 0.000 1.370 125 R CA -0.377 55.461 56.100 -0.436 0.000 1.482 125 R CB -0.147 30.012 30.300 -0.235 0.000 1.220 125 R HN 0.278 nan 8.270 nan 0.000 0.622 126 W N 0.875 122.178 121.300 0.005 0.000 2.317 126 W HA -0.236 4.424 4.660 -0.000 0.000 0.318 126 W C 1.182 177.716 176.519 0.025 0.000 1.227 126 W CA 0.660 58.018 57.345 0.022 0.000 1.269 126 W CB -0.119 29.361 29.460 0.034 0.000 1.155 126 W HN 0.397 nan 8.180 nan 0.000 0.484 127 D N 0.090 120.625 120.400 0.225 0.000 2.117 127 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 127 D C 1.806 178.157 176.300 0.085 0.000 0.987 127 D CA 1.737 55.817 54.000 0.133 0.000 0.829 127 D CB -0.346 40.509 40.800 0.092 0.000 0.961 127 D HN 0.171 nan 8.370 nan 0.000 0.460 128 E N 0.535 120.764 120.200 0.048 0.000 2.072 128 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 128 E C 2.015 178.633 176.600 0.030 0.000 0.985 128 E CA 1.106 57.517 56.400 0.019 0.000 0.801 128 E CB -0.328 29.362 29.700 -0.016 0.000 0.750 128 E HN 0.242 nan 8.360 nan 0.000 0.452 129 A N 1.264 124.112 122.820 0.048 0.000 1.933 129 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 129 A C 2.390 180.026 177.584 0.087 0.000 1.175 129 A CA 1.807 53.874 52.037 0.051 0.000 0.628 129 A CB -0.896 18.136 19.000 0.054 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.615 122.281 122.820 0.127 0.000 1.908 130 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 130 A C 2.243 179.868 177.584 0.068 0.000 1.181 130 A CA 1.884 54.003 52.037 0.138 0.000 0.627 130 A CB -0.921 18.165 19.000 0.145 0.000 0.818 130 A HN 0.393 nan 8.150 nan 0.000 0.445 131 V N 0.957 120.892 119.914 0.036 0.000 2.358 131 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 131 V C 2.492 178.574 176.094 -0.020 0.000 1.047 131 V CA 2.079 64.372 62.300 -0.012 0.000 1.035 131 V CB -0.873 30.945 31.823 -0.009 0.000 0.658 131 V HN 0.746 nan 8.190 nan 0.000 0.452 132 N N 0.193 118.901 118.700 0.012 0.000 2.120 132 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 132 N C 1.929 177.474 175.510 0.059 0.000 1.024 132 N CA 1.397 54.455 53.050 0.014 0.000 0.852 132 N CB -0.073 38.424 38.487 0.016 0.000 1.003 132 N HN 0.410 nan 8.380 nan 0.000 0.424 133 L N 0.917 122.224 121.223 0.140 0.000 2.127 133 L HA -0.133 4.206 4.340 -0.001 0.000 0.211 133 L C 2.457 179.507 176.870 0.300 0.000 1.089 133 L CA 1.183 56.223 54.840 0.333 0.000 0.757 133 L CB -0.352 41.966 42.059 0.432 0.000 0.899 133 L HN 0.194 nan 8.230 nan 0.000 0.434 134 A N -0.575 122.237 122.820 -0.013 0.000 2.168 134 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 134 A C 1.261 178.662 177.584 -0.305 0.000 1.152 134 A CA 0.775 52.525 52.037 -0.478 0.000 0.716 134 A CB -0.258 18.233 19.000 -0.848 0.000 0.794 134 A HN 0.276 nan 8.150 nan 0.000 0.465 135 K N 1.681 122.031 120.400 -0.082 0.000 2.518 135 K HA 0.278 4.597 4.320 -0.001 0.000 0.244 135 K C -0.682 175.931 176.600 0.023 0.000 1.232 135 K CA 0.153 56.421 56.287 -0.032 0.000 1.189 135 K CB 0.034 32.508 32.500 -0.043 0.000 1.737 135 K HN 0.488 nan 8.250 nan 0.000 0.333 136 S N -1.150 114.626 115.700 0.126 0.000 2.596 136 S HA 0.291 4.760 4.470 -0.001 0.000 0.270 136 S C 0.530 175.276 174.600 0.243 0.000 1.155 136 S CA -1.167 57.130 58.200 0.162 0.000 0.827 136 S CB 1.951 65.357 63.200 0.345 0.000 1.130 136 S HN 0.460 nan 8.310 nan 0.000 0.467 137 R N -0.294 120.334 120.500 0.214 0.000 2.096 137 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 137 R C 1.874 178.353 176.300 0.299 0.000 1.127 137 R CA 2.015 58.241 56.100 0.210 0.000 0.968 137 R CB -0.475 29.928 30.300 0.172 0.000 0.861 137 R HN 0.798 nan 8.270 nan 0.000 0.440 138 W N 0.673 122.107 121.300 0.224 0.000 2.302 138 W HA -0.330 4.330 4.660 -0.000 0.000 0.320 138 W C 1.893 178.542 176.519 0.218 0.000 1.241 138 W CA 2.089 59.581 57.345 0.245 0.000 1.264 138 W CB -0.992 28.689 29.460 0.368 0.000 1.154 138 W HN 0.200 nan 8.180 nan 0.000 0.483 139 Y N 1.454 121.751 120.300 -0.005 0.000 2.200 139 Y HA -0.214 4.336 4.550 -0.001 0.000 0.290 139 Y C 2.228 178.043 175.900 -0.142 0.000 1.137 139 Y CA 2.719 60.659 58.100 -0.266 0.000 1.163 139 Y CB -0.996 37.415 38.460 -0.082 0.000 0.988 139 Y HN 0.032 nan 8.280 nan 0.000 0.518 140 N N -0.655 118.109 118.700 0.106 0.000 2.244 140 N HA -0.175 4.564 4.740 -0.001 0.000 0.183 140 N C 1.655 177.121 175.510 -0.073 0.000 1.016 140 N CA 1.269 54.326 53.050 0.011 0.000 0.866 140 N CB -0.050 38.497 38.487 0.100 0.000 0.980 140 N HN 0.330 nan 8.380 nan 0.000 0.430 141 Q N -0.523 119.254 119.800 -0.039 0.000 2.096 141 Q HA 0.051 4.390 4.340 -0.001 0.000 0.197 141 Q C 0.564 176.505 176.000 -0.098 0.000 0.964 141 Q CA 1.114 56.894 55.803 -0.038 0.000 0.838 141 Q CB -0.120 28.639 28.738 0.036 0.000 0.906 141 Q HN 0.429 nan 8.270 nan 0.000 0.444 142 T N -1.927 112.521 114.554 -0.178 0.000 3.466 142 T HA 0.292 4.642 4.350 -0.001 0.000 0.297 142 T C -2.277 172.190 174.700 -0.387 0.000 1.640 142 T CA -1.545 60.430 62.100 -0.210 0.000 1.631 142 T CB 1.217 70.018 68.868 -0.113 0.000 0.928 142 T HN -0.082 nan 8.240 nan 0.000 0.688 143 P HA -0.140 nan 4.420 nan 0.000 0.215 143 P C 1.121 178.139 177.300 -0.470 0.000 1.153 143 P CA 1.264 63.951 63.100 -0.688 0.000 0.853 143 P CB 0.095 31.408 31.700 -0.644 0.000 0.788 144 N N -0.560 117.969 118.700 -0.285 0.000 2.142 144 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 144 N C 2.146 177.554 175.510 -0.170 0.000 1.023 144 N CA 0.534 53.467 53.050 -0.195 0.000 0.852 144 N CB -0.349 38.055 38.487 -0.137 0.000 0.998 144 N HN 0.078 nan 8.380 nan 0.000 0.424 145 R N 1.314 121.726 120.500 -0.147 0.000 2.073 145 R HA -0.078 4.261 4.340 -0.001 0.000 0.234 145 R C 2.187 178.428 176.300 -0.098 0.000 1.134 145 R CA 1.431 57.492 56.100 -0.066 0.000 0.952 145 R CB -0.277 30.037 30.300 0.022 0.000 0.850 145 R HN 0.165 nan 8.270 nan 0.000 0.433 146 A N 1.468 124.070 122.820 -0.365 0.000 1.892 146 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 146 A C 2.076 179.548 177.584 -0.187 0.000 1.188 146 A CA 1.882 53.523 52.037 -0.661 0.000 0.631 146 A CB -0.491 17.669 19.000 -1.401 0.000 0.822 146 A HN 0.403 nan 8.150 nan 0.000 0.447 147 K N -0.777 119.553 120.400 -0.117 0.000 2.063 147 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 147 K C 2.341 178.948 176.600 0.011 0.000 1.048 147 K CA 1.623 57.923 56.287 0.022 0.000 0.928 147 K CB -0.206 32.280 32.500 -0.023 0.000 0.713 147 K HN 0.435 nan 8.250 nan 0.000 0.442 148 R N 0.281 120.749 120.500 -0.054 0.000 2.081 148 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 148 R C 2.317 178.662 176.300 0.075 0.000 1.131 148 R CA 1.365 57.396 56.100 -0.114 0.000 0.960 148 R CB -0.437 29.626 30.300 -0.394 0.000 0.856 148 R HN 0.026 nan 8.270 nan 0.000 0.436 149 V N 1.330 121.356 119.914 0.187 0.000 2.358 149 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 149 V C 2.266 178.491 176.094 0.217 0.000 1.047 149 V CA 1.652 64.095 62.300 0.238 0.000 1.035 149 V CB -0.380 31.711 31.823 0.446 0.000 0.658 149 V HN 0.250 nan 8.190 nan 0.000 0.452 150 I N 0.046 120.818 120.570 0.336 0.000 2.163 150 I HA -0.258 3.911 4.170 -0.001 0.000 0.243 150 I C 2.566 178.819 176.117 0.227 0.000 1.085 150 I CA 1.939 63.464 61.300 0.375 0.000 1.347 150 I CB -0.622 37.566 38.000 0.313 0.000 1.044 150 I HN 0.293 nan 8.210 nan 0.000 0.408 151 T N -0.081 114.547 114.554 0.123 0.000 2.759 151 T HA -0.172 4.177 4.350 -0.001 0.000 0.269 151 T C 1.871 176.572 174.700 0.003 0.000 1.042 151 T CA 1.984 64.119 62.100 0.057 0.000 1.140 151 T CB -0.341 68.541 68.868 0.023 0.000 0.864 151 T HN 0.399 nan 8.240 nan 0.000 0.455 152 T N 1.375 115.911 114.554 -0.029 0.000 2.746 152 T HA -0.008 4.342 4.350 -0.001 0.000 0.267 152 T C 1.583 176.126 174.700 -0.261 0.000 1.039 152 T CA 1.059 63.047 62.100 -0.186 0.000 1.142 152 T CB -0.498 68.236 68.868 -0.224 0.000 0.866 152 T HN 0.408 nan 8.240 nan 0.000 0.444 153 F N 0.822 120.714 119.950 -0.098 0.000 2.206 153 F HA 0.066 4.593 4.527 -0.001 0.000 0.298 153 F C 2.796 178.469 175.800 -0.211 0.000 1.090 153 F CA 0.605 58.519 58.000 -0.143 0.000 1.323 153 F CB -0.088 38.935 39.000 0.038 0.000 1.028 153 F HN -0.059 nan 8.300 nan 0.000 0.492 154 R N 0.205 120.768 120.500 0.105 0.000 2.070 154 R HA -0.172 4.167 4.340 -0.001 0.000 0.233 154 R C 2.281 178.515 176.300 -0.110 0.000 1.137 154 R CA 2.226 58.365 56.100 0.065 0.000 0.945 154 R CB -0.531 29.830 30.300 0.101 0.000 0.845 154 R HN 0.352 nan 8.270 nan 0.000 0.430 155 T N -4.361 110.102 114.554 -0.152 0.000 3.040 155 T HA 0.169 4.518 4.350 -0.001 0.000 0.252 155 T C 1.310 175.833 174.700 -0.295 0.000 1.064 155 T CA 0.668 62.660 62.100 -0.180 0.000 1.110 155 T CB 0.601 69.407 68.868 -0.103 0.000 0.921 155 T HN 0.440 nan 8.240 nan 0.000 0.480 156 G N 1.628 110.194 108.800 -0.390 0.000 2.153 156 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.252 156 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.252 156 G C 0.259 174.932 174.900 -0.378 0.000 0.994 156 G CA 0.877 45.715 45.100 -0.438 0.000 0.698 156 G HN 1.279 nan 8.290 nan 0.000 0.521 157 T N -4.670 109.688 114.554 -0.326 0.000 2.888 157 T HA 0.581 4.930 4.350 -0.001 0.000 0.288 157 T C 0.381 174.910 174.700 -0.285 0.000 1.063 157 T CA -0.430 61.501 62.100 -0.282 0.000 1.010 157 T CB 1.257 70.068 68.868 -0.095 0.000 1.214 157 T HN 0.301 nan 8.240 nan 0.000 0.533 158 W N 0.417 121.719 121.300 0.004 0.000 3.400 158 W HA 0.240 4.900 4.660 -0.001 0.000 0.347 158 W C 0.930 177.508 176.519 0.099 0.000 1.218 158 W CA -0.556 56.829 57.345 0.065 0.000 1.837 158 W CB -0.028 29.453 29.460 0.035 0.000 1.067 158 W HN 0.725 nan 8.180 nan 0.000 0.701 159 D N 0.926 121.450 120.400 0.207 0.000 2.133 159 D HA -0.240 4.399 4.640 -0.001 0.000 0.195 159 D C 2.222 178.585 176.300 0.104 0.000 0.997 159 D CA 1.849 55.928 54.000 0.132 0.000 0.840 159 D CB -0.646 40.189 40.800 0.058 0.000 0.947 159 D HN 0.207 nan 8.370 nan 0.000 0.452 160 A N -0.533 122.336 122.820 0.082 0.000 2.125 160 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 160 A C 1.350 178.777 177.584 -0.262 0.000 1.156 160 A CA 0.926 52.904 52.037 -0.098 0.000 0.671 160 A CB -0.563 18.344 19.000 -0.155 0.000 0.794 160 A HN 0.306 nan 8.150 nan 0.000 0.459 161 Y N -1.225 119.142 120.300 0.111 0.000 2.467 161 Y HA 0.210 4.759 4.550 -0.002 0.000 0.250 161 Y C 1.859 177.787 175.900 0.048 0.000 1.155 161 Y CA 0.198 58.348 58.100 0.085 0.000 1.249 161 Y CB 0.388 38.920 38.460 0.120 0.000 1.146 161 Y HN 0.166 nan 8.280 nan 0.000 0.524 162 K N -0.071 120.424 120.400 0.157 0.000 2.418 162 K HA -0.045 4.274 4.320 -0.001 0.000 0.195 162 K C 1.252 177.882 176.600 0.050 0.000 1.035 162 K CA 0.472 56.819 56.287 0.100 0.000 1.003 162 K CB 0.075 32.636 32.500 0.103 0.000 0.793 162 K HN 0.196 nan 8.250 nan 0.000 0.494 163 N N 0.462 119.182 118.700 0.033 0.000 2.039 163 N HA -0.096 4.643 4.740 -0.001 0.000 0.193 163 N C 0.357 175.871 175.510 0.006 0.000 1.044 163 N CA 0.929 53.983 53.050 0.007 0.000 0.847 163 N CB -0.082 38.393 38.487 -0.019 0.000 1.030 163 N HN -0.055 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.231 121.223 0.013 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.850 54.840 0.017 0.000 0.813 164 L CB 0.000 42.073 42.059 0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502