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 1l01_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRAGIWDA 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 0.000 175.839 176.300 -0.768 0.000 1.140 1 M CA 0.000 54.807 55.300 -0.821 0.000 0.988 1 M CB 0.000 31.693 32.600 -1.511 0.000 1.302 2 N N 1.995 120.348 118.700 -0.579 0.000 2.902 2 N HA 0.493 5.232 4.740 -0.002 0.000 0.268 2 N C -0.049 175.331 175.510 -0.216 0.000 1.450 2 N CA -0.838 52.065 53.050 -0.246 0.000 0.819 2 N CB 0.448 38.911 38.487 -0.040 0.000 1.540 2 N HN 0.615 nan 8.380 nan 0.000 0.545 3 I N -0.277 120.243 120.570 -0.083 0.000 2.194 3 I HA -0.098 4.071 4.170 -0.002 0.000 0.246 3 I C 1.239 177.169 176.117 -0.312 0.000 1.093 3 I CA 1.521 62.696 61.300 -0.208 0.000 1.355 3 I CB -0.538 37.291 38.000 -0.284 0.000 1.046 3 I HN 0.615 nan 8.210 nan 0.000 0.413 4 F N 0.798 120.649 119.950 -0.165 0.000 2.134 4 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 4 F C 2.496 178.321 175.800 0.042 0.000 1.097 4 F CA 1.763 59.696 58.000 -0.112 0.000 1.264 4 F CB -0.668 38.247 39.000 -0.141 0.000 1.001 4 F HN 0.122 nan 8.300 nan 0.000 0.479 5 E N -0.164 120.093 120.200 0.095 0.000 2.106 5 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 5 E C 2.200 178.745 176.600 -0.091 0.000 0.984 5 E CA 1.199 57.591 56.400 -0.013 0.000 0.806 5 E CB -0.261 29.358 29.700 -0.135 0.000 0.750 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.634 120.093 119.600 -0.234 0.000 2.086 6 M HA -0.164 4.314 4.480 -0.002 0.000 0.261 6 M C 2.045 178.269 176.300 -0.128 0.000 1.067 6 M CA 1.490 56.573 55.300 -0.362 0.000 1.116 6 M CB 0.054 32.396 32.600 -0.431 0.000 1.348 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.204 120.974 121.223 -0.075 0.000 2.217 7 L HA -0.148 4.191 4.340 -0.002 0.000 0.211 7 L C 2.556 179.418 176.870 -0.014 0.000 1.107 7 L CA 1.023 55.828 54.840 -0.058 0.000 0.783 7 L CB -0.501 41.459 42.059 -0.165 0.000 0.919 7 L HN 0.386 nan 8.230 nan 0.000 0.442 8 R N 0.574 121.109 120.500 0.059 0.000 2.189 8 R HA -0.095 4.244 4.340 -0.002 0.000 0.218 8 R C 1.965 178.260 176.300 -0.009 0.000 1.074 8 R CA 1.216 57.294 56.100 -0.037 0.000 0.991 8 R CB -0.309 29.997 30.300 0.010 0.000 0.883 8 R HN 0.261 nan 8.270 nan 0.000 0.457 9 I N 0.912 121.514 120.570 0.053 0.000 2.286 9 I HA -0.197 3.972 4.170 -0.002 0.000 0.245 9 I C 1.360 177.537 176.117 0.101 0.000 1.104 9 I CA 1.331 62.691 61.300 0.098 0.000 1.397 9 I CB -0.180 37.946 38.000 0.209 0.000 1.072 9 I HN 0.190 nan 8.210 nan 0.000 0.417 10 D N 0.280 120.761 120.400 0.136 0.000 2.183 10 D HA -0.115 4.524 4.640 -0.002 0.000 0.203 10 D C 2.050 178.402 176.300 0.087 0.000 0.969 10 D CA 1.015 55.093 54.000 0.131 0.000 0.842 10 D CB 0.022 40.934 40.800 0.187 0.000 0.957 10 D HN 0.334 nan 8.370 nan 0.000 0.484 11 E N -0.226 120.002 120.200 0.046 0.000 2.290 11 E HA 0.250 4.598 4.350 -0.002 0.000 0.197 11 E C 1.319 177.925 176.600 0.010 0.000 0.948 11 E CA 0.538 56.975 56.400 0.062 0.000 0.895 11 E CB 0.922 30.656 29.700 0.057 0.000 0.865 11 E HN 0.175 nan 8.360 nan 0.000 0.486 12 G N 1.488 110.262 108.800 -0.043 0.000 2.728 12 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.294 12 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.294 12 G C -1.130 173.709 174.900 -0.100 0.000 1.342 12 G CA -0.209 44.846 45.100 -0.074 0.000 0.866 12 G HN 0.152 nan 8.290 nan 0.000 0.534 13 L N 0.105 121.265 121.223 -0.103 0.000 2.439 13 L HA 0.875 5.214 4.340 -0.002 0.000 0.270 13 L C -0.164 176.653 176.870 -0.088 0.000 0.972 13 L CA -0.708 54.082 54.840 -0.084 0.000 0.836 13 L CB 1.616 43.633 42.059 -0.071 0.000 1.255 13 L HN 0.768 nan 8.230 nan 0.000 0.404 14 R N 5.902 126.372 120.500 -0.050 0.000 2.538 14 R HA 0.436 4.775 4.340 -0.002 0.000 0.292 14 R C -0.148 176.199 176.300 0.078 0.000 1.008 14 R CA -0.626 55.446 56.100 -0.047 0.000 0.896 14 R CB 1.892 32.042 30.300 -0.250 0.000 1.187 14 R HN 0.759 nan 8.270 nan 0.000 0.440 15 L N 1.178 122.433 121.223 0.053 0.000 2.592 15 L HA 0.167 4.506 4.340 -0.002 0.000 0.227 15 L C 0.427 177.347 176.870 0.083 0.000 1.127 15 L CA 0.500 55.378 54.840 0.064 0.000 0.884 15 L CB -0.094 41.984 42.059 0.033 0.000 1.065 15 L HN 0.283 nan 8.230 nan 0.000 0.457 16 K N 0.622 121.093 120.400 0.118 0.000 2.316 16 K HA 0.447 4.766 4.320 -0.002 0.000 0.251 16 K C -0.315 176.406 176.600 0.203 0.000 0.934 16 K CA -0.573 55.787 56.287 0.122 0.000 0.802 16 K CB 1.565 34.120 32.500 0.091 0.000 1.171 16 K HN -0.136 nan 8.250 nan 0.000 0.426 17 I N 5.287 125.940 120.570 0.139 0.000 2.845 17 I HA -0.049 4.120 4.170 -0.002 0.000 0.296 17 I C -0.094 176.172 176.117 0.248 0.000 1.216 17 I CA 0.626 62.007 61.300 0.135 0.000 1.438 17 I CB -0.116 37.897 38.000 0.022 0.000 1.342 17 I HN 0.654 nan 8.210 nan 0.000 0.577 18 Y N 4.133 124.538 120.300 0.174 0.000 2.677 18 Y HA 0.642 5.191 4.550 -0.002 0.000 0.334 18 Y C -1.255 174.760 175.900 0.192 0.000 1.154 18 Y CA -1.562 56.636 58.100 0.164 0.000 1.070 18 Y CB 0.978 39.494 38.460 0.094 0.000 1.294 18 Y HN 0.266 nan 8.280 nan 0.000 0.475 19 K N 1.617 122.118 120.400 0.168 0.000 2.159 19 K HA 0.238 4.557 4.320 -0.002 0.000 0.266 19 K C -1.182 175.473 176.600 0.091 0.000 0.975 19 K CA -0.826 55.448 56.287 -0.022 0.000 0.865 19 K CB 1.316 33.755 32.500 -0.101 0.000 1.087 19 K HN 0.674 nan 8.250 nan 0.000 0.446 20 D N 0.654 121.039 120.400 -0.025 0.000 2.307 20 D HA -0.086 4.553 4.640 -0.002 0.000 0.234 20 D C 0.985 177.296 176.300 0.018 0.000 1.308 20 D CA 0.849 54.871 54.000 0.037 0.000 0.886 20 D CB 0.569 41.338 40.800 -0.051 0.000 1.202 20 D HN 0.414 nan 8.370 nan 0.000 0.479 21 T N 0.075 114.649 114.554 0.035 0.000 2.962 21 T HA -0.111 4.238 4.350 -0.002 0.000 0.270 21 T C 1.375 176.025 174.700 -0.084 0.000 1.088 21 T CA 0.930 63.029 62.100 -0.002 0.000 1.127 21 T CB -0.083 68.800 68.868 0.025 0.000 0.883 21 T HN 0.355 nan 8.240 nan 0.000 0.493 22 E N -0.173 119.929 120.200 -0.164 0.000 2.435 22 E HA 0.185 4.534 4.350 -0.002 0.000 0.195 22 E C 1.492 177.722 176.600 -0.617 0.000 1.029 22 E CA 0.257 56.427 56.400 -0.384 0.000 0.865 22 E CB 0.134 29.616 29.700 -0.362 0.000 0.833 22 E HN 0.511 nan 8.360 nan 0.000 0.510 23 G N 0.326 108.858 108.800 -0.446 0.000 2.144 23 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.218 23 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.218 23 G C -0.245 174.399 174.900 -0.427 0.000 0.988 23 G CA -0.151 44.713 45.100 -0.393 0.000 0.659 23 G HN 0.250 nan 8.290 nan 0.000 0.522 24 Y N -0.530 119.663 120.300 -0.179 0.000 2.335 24 Y HA 0.587 5.136 4.550 -0.002 0.000 0.323 24 Y C 0.976 176.729 175.900 -0.244 0.000 1.224 24 Y CA -1.376 56.592 58.100 -0.220 0.000 1.241 24 Y CB 0.765 39.155 38.460 -0.116 0.000 1.235 24 Y HN 0.151 nan 8.280 nan 0.000 0.492 25 Y N 1.608 121.963 120.300 0.092 0.000 2.544 25 Y HA 0.167 4.716 4.550 -0.002 0.000 0.330 25 Y C 0.394 176.207 175.900 -0.145 0.000 1.136 25 Y CA 0.261 58.329 58.100 -0.052 0.000 1.417 25 Y CB 0.430 38.879 38.460 -0.019 0.000 1.229 25 Y HN 0.551 nan 8.280 nan 0.000 0.532 26 T N 4.746 119.192 114.554 -0.179 0.000 2.864 26 T HA 0.660 5.009 4.350 -0.002 0.000 0.299 26 T C -1.280 173.201 174.700 -0.367 0.000 1.166 26 T CA -0.739 61.152 62.100 -0.348 0.000 1.007 26 T CB 2.158 70.626 68.868 -0.668 0.000 1.219 26 T HN 0.537 nan 8.240 nan 0.000 0.506 27 I N -0.403 120.139 120.570 -0.047 0.000 3.093 27 I HA 0.586 4.755 4.170 -0.002 0.000 0.308 27 I C 0.485 176.782 176.117 0.299 0.000 1.303 27 I CA 0.316 61.727 61.300 0.185 0.000 0.975 27 I CB 1.640 39.722 38.000 0.136 0.000 1.286 27 I HN 0.941 nan 8.210 nan 0.000 0.459 28 G N 4.517 113.486 108.800 0.282 0.000 2.531 28 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.274 28 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.274 28 G C -0.200 174.791 174.900 0.151 0.000 1.159 28 G CA 0.240 45.445 45.100 0.174 0.000 0.969 28 G HN 0.727 nan 8.290 nan 0.000 0.554 29 I N 2.750 123.357 120.570 0.062 0.000 2.325 29 I HA 0.479 4.648 4.170 -0.002 0.000 0.285 29 I C 1.422 177.652 176.117 0.187 0.000 1.128 29 I CA 0.943 62.191 61.300 -0.087 0.000 1.261 29 I CB 0.234 37.818 38.000 -0.694 0.000 1.529 29 I HN 1.849 nan 8.210 nan 0.000 0.557 30 G N 2.541 111.528 108.800 0.311 0.000 2.198 30 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.260 30 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.260 30 G C 0.189 175.249 174.900 0.267 0.000 1.025 30 G CA -0.009 45.318 45.100 0.378 0.000 0.769 30 G HN 0.728 nan 8.290 nan 0.000 0.507 31 H N -0.279 118.887 119.070 0.161 0.000 2.969 31 H HA 0.511 5.066 4.556 -0.002 0.000 0.269 31 H C 0.761 176.089 175.328 -0.001 0.000 1.223 31 H CA -0.792 55.293 56.048 0.062 0.000 1.400 31 H CB 0.232 30.048 29.762 0.089 0.000 1.500 31 H HN 0.381 nan 8.280 nan 0.000 0.486 32 L N 5.458 126.452 121.223 -0.382 0.000 2.513 32 L HA 0.026 4.365 4.340 -0.002 0.000 0.272 32 L C -0.099 176.598 176.870 -0.289 0.000 1.187 32 L CA 0.529 55.212 54.840 -0.262 0.000 0.895 32 L CB 0.262 42.178 42.059 -0.239 0.000 1.147 32 L HN 0.837 nan 8.230 nan 0.000 0.483 33 L N 3.039 124.211 121.223 -0.085 0.000 2.189 33 L HA 0.233 4.572 4.340 -0.002 0.000 0.199 33 L C 0.909 177.759 176.870 -0.032 0.000 1.074 33 L CA 0.782 55.619 54.840 -0.005 0.000 0.783 33 L CB -0.126 41.968 42.059 0.059 0.000 0.955 33 L HN 0.779 nan 8.230 nan 0.000 0.460 34 T N -1.886 112.658 114.554 -0.016 0.000 2.853 34 T HA 0.246 4.595 4.350 -0.002 0.000 0.311 34 T C -0.267 174.361 174.700 -0.121 0.000 1.307 34 T CA -0.645 61.428 62.100 -0.046 0.000 1.019 34 T CB 1.711 70.592 68.868 0.022 0.000 1.264 34 T HN -0.030 nan 8.240 nan 0.000 0.497 35 K N 1.102 121.353 120.400 -0.249 0.000 2.374 35 K HA 0.193 4.512 4.320 -0.002 0.000 0.196 35 K C 0.794 177.330 176.600 -0.106 0.000 1.023 35 K CA -0.111 55.872 56.287 -0.506 0.000 1.103 35 K CB 0.477 32.566 32.500 -0.684 0.000 0.848 35 K HN 0.473 nan 8.250 nan 0.000 0.528 36 S N 1.914 117.616 115.700 0.004 0.000 2.564 36 S HA 0.125 4.594 4.470 -0.002 0.000 0.278 36 S C -1.786 172.923 174.600 0.182 0.000 1.333 36 S CA -1.344 56.904 58.200 0.080 0.000 1.048 36 S CB 0.833 64.071 63.200 0.063 0.000 0.900 36 S HN -0.053 nan 8.310 nan 0.000 0.505 37 P HA 0.086 nan 4.420 nan 0.000 0.237 37 P C -0.336 177.148 177.300 0.306 0.000 1.178 37 P CA 0.230 63.440 63.100 0.182 0.000 0.766 37 P CB -0.195 31.565 31.700 0.100 0.000 0.876 38 S N 0.512 116.353 115.700 0.235 0.000 2.475 38 S HA 0.228 4.697 4.470 -0.002 0.000 0.281 38 S C 1.058 175.671 174.600 0.021 0.000 1.198 38 S CA -0.763 57.525 58.200 0.146 0.000 1.063 38 S CB 1.158 64.391 63.200 0.054 0.000 0.972 38 S HN -0.061 nan 8.310 nan 0.000 0.486 39 L N 2.156 123.302 121.223 -0.128 0.000 2.265 39 L HA -0.145 4.193 4.340 -0.002 0.000 0.215 39 L C 1.394 178.094 176.870 -0.283 0.000 1.117 39 L CA 1.296 55.825 54.840 -0.518 0.000 0.782 39 L CB -0.421 41.486 42.059 -0.253 0.000 0.914 39 L HN 0.685 nan 8.230 nan 0.000 0.441 40 N N 0.160 118.784 118.700 -0.127 0.000 2.250 40 N HA -0.075 4.664 4.740 -0.002 0.000 0.181 40 N C 1.854 177.319 175.510 -0.074 0.000 1.017 40 N CA 1.268 54.267 53.050 -0.086 0.000 0.866 40 N CB -0.032 38.429 38.487 -0.042 0.000 0.985 40 N HN 0.336 nan 8.380 nan 0.000 0.429 41 A N 1.220 124.009 122.820 -0.052 0.000 1.940 41 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 41 A C 2.357 179.911 177.584 -0.049 0.000 1.176 41 A CA 1.961 53.981 52.037 -0.029 0.000 0.631 41 A CB -0.685 18.320 19.000 0.007 0.000 0.814 41 A HN 0.321 nan 8.150 nan 0.000 0.446 42 A N -0.557 122.195 122.820 -0.113 0.000 1.898 42 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 42 A C 2.077 179.592 177.584 -0.115 0.000 1.181 42 A CA 2.035 53.990 52.037 -0.138 0.000 0.620 42 A CB -0.377 18.401 19.000 -0.369 0.000 0.819 42 A HN 0.426 nan 8.150 nan 0.000 0.442 43 K N -0.039 120.278 120.400 -0.138 0.000 2.147 43 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 43 K C 2.374 178.945 176.600 -0.048 0.000 1.049 43 K CA 1.386 57.621 56.287 -0.086 0.000 0.936 43 K CB -0.205 32.245 32.500 -0.083 0.000 0.722 43 K HN 0.513 nan 8.250 nan 0.000 0.446 44 S N 0.272 115.946 115.700 -0.043 0.000 2.387 44 S HA -0.087 4.382 4.470 -0.002 0.000 0.226 44 S C 1.670 176.263 174.600 -0.013 0.000 1.026 44 S CA 0.805 58.990 58.200 -0.025 0.000 0.972 44 S CB -0.131 63.055 63.200 -0.023 0.000 0.814 44 S HN 0.186 nan 8.310 nan 0.000 0.477 45 E N 1.051 121.245 120.200 -0.011 0.000 2.072 45 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 45 E C 2.065 178.676 176.600 0.018 0.000 0.985 45 E CA 0.901 57.306 56.400 0.008 0.000 0.801 45 E CB -0.641 29.069 29.700 0.016 0.000 0.750 45 E HN 0.503 nan 8.360 nan 0.000 0.452 46 L N 1.981 123.209 121.223 0.009 0.000 1.989 46 L HA -0.202 4.137 4.340 -0.002 0.000 0.211 46 L C 1.542 178.411 176.870 -0.002 0.000 1.071 46 L CA 2.024 56.870 54.840 0.009 0.000 0.749 46 L CB -0.541 41.517 42.059 -0.000 0.000 0.890 46 L HN -0.080 nan 8.230 nan 0.000 0.431 47 D N -0.584 119.812 120.400 -0.007 0.000 2.178 47 D HA -0.203 4.436 4.640 -0.002 0.000 0.201 47 D C 2.149 178.445 176.300 -0.006 0.000 0.980 47 D CA 1.240 55.236 54.000 -0.008 0.000 0.842 47 D CB -0.090 40.704 40.800 -0.010 0.000 0.948 47 D HN 0.422 nan 8.370 nan 0.000 0.472 48 K N 0.529 120.928 120.400 -0.002 0.000 2.057 48 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 48 K C 1.937 178.538 176.600 0.001 0.000 1.050 48 K CA 1.232 57.520 56.287 0.001 0.000 0.935 48 K CB -0.007 32.495 32.500 0.004 0.000 0.715 48 K HN 0.032 nan 8.250 nan 0.000 0.439 49 A N 0.879 123.700 122.820 0.002 0.000 1.969 49 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 49 A C 1.887 179.452 177.584 -0.032 0.000 1.169 49 A CA 1.042 53.071 52.037 -0.013 0.000 0.635 49 A CB -0.214 18.775 19.000 -0.018 0.000 0.810 49 A HN 0.291 nan 8.150 nan 0.000 0.445 50 I N -1.758 118.797 120.570 -0.026 0.000 2.867 50 I HA 0.152 4.321 4.170 -0.002 0.000 0.265 50 I C 1.746 177.855 176.117 -0.013 0.000 1.162 50 I CA 1.289 62.575 61.300 -0.023 0.000 1.471 50 I CB -1.296 36.693 38.000 -0.019 0.000 1.123 50 I HN 0.509 nan 8.210 nan 0.000 0.440 51 G N 2.801 111.596 108.800 -0.009 0.000 2.142 51 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.225 51 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.225 51 G C 0.346 175.243 174.900 -0.005 0.000 1.015 51 G CA 0.438 45.534 45.100 -0.006 0.000 0.716 51 G HN 0.592 nan 8.290 nan 0.000 0.508 52 R N -2.101 118.395 120.500 -0.006 0.000 2.766 52 R HA 0.583 4.922 4.340 -0.002 0.000 0.270 52 R C -1.185 175.112 176.300 -0.006 0.000 1.035 52 R CA -1.057 55.040 56.100 -0.005 0.000 0.911 52 R CB 0.310 30.608 30.300 -0.004 0.000 1.243 52 R HN 0.003 nan 8.270 nan 0.000 0.460 53 N N -0.239 118.458 118.700 -0.005 0.000 2.406 53 N HA 0.237 4.976 4.740 -0.002 0.000 0.251 53 N C -0.292 175.215 175.510 -0.005 0.000 1.069 53 N CA -0.343 52.703 53.050 -0.006 0.000 0.947 53 N CB 0.956 39.440 38.487 -0.006 0.000 1.111 53 N HN 0.527 nan 8.380 nan 0.000 0.497 54 C N 1.344 120.641 119.300 -0.007 0.000 2.558 54 C HA 0.255 4.714 4.460 -0.002 0.000 0.288 54 C C 1.099 176.087 174.990 -0.004 0.000 1.338 54 C CA -0.264 58.752 59.018 -0.004 0.000 1.760 54 C CB -1.240 26.498 27.740 -0.002 0.000 2.159 54 C HN 0.969 nan 8.230 nan 0.000 0.518 55 N N -0.161 118.533 118.700 -0.009 0.000 2.780 55 N HA -0.115 4.624 4.740 -0.002 0.000 0.248 55 N C 0.652 176.156 175.510 -0.010 0.000 1.102 55 N CA 1.409 54.452 53.050 -0.011 0.000 0.697 55 N CB -1.367 37.116 38.487 -0.006 0.000 1.028 55 N HN 0.958 nan 8.380 nan 0.000 0.554 56 G N -2.342 106.450 108.800 -0.014 0.000 2.155 56 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.257 56 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.257 56 G C 0.077 174.986 174.900 0.014 0.000 0.983 56 G CA 0.741 45.834 45.100 -0.010 0.000 0.676 56 G HN 1.385 nan 8.290 nan 0.000 0.528 57 V N 1.343 121.265 119.914 0.014 0.000 2.709 57 V HA 0.835 4.954 4.120 -0.002 0.000 0.308 57 V C 0.035 176.141 176.094 0.021 0.000 1.062 57 V CA -0.490 61.825 62.300 0.024 0.000 0.901 57 V CB 1.809 33.644 31.823 0.021 0.000 1.003 57 V HN 0.913 nan 8.190 nan 0.000 0.425 58 I N 2.910 123.497 120.570 0.028 0.000 3.108 58 I HA 0.842 5.011 4.170 -0.002 0.000 0.312 58 I C 0.140 176.270 176.117 0.021 0.000 1.095 58 I CA -0.570 60.743 61.300 0.022 0.000 1.000 58 I CB 2.378 40.391 38.000 0.022 0.000 1.229 58 I HN 0.690 nan 8.210 nan 0.000 0.454 59 T N -0.917 113.646 114.554 0.016 0.000 2.902 59 T HA 0.299 4.648 4.350 -0.002 0.000 0.280 59 T C 0.771 175.481 174.700 0.018 0.000 0.992 59 T CA -0.486 61.622 62.100 0.014 0.000 1.015 59 T CB 1.802 70.676 68.868 0.009 0.000 1.044 59 T HN 0.891 nan 8.240 nan 0.000 0.520 60 K N 0.315 120.724 120.400 0.014 0.000 2.032 60 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 60 K C 1.916 178.531 176.600 0.024 0.000 1.048 60 K CA 1.892 58.189 56.287 0.016 0.000 0.927 60 K CB -0.335 32.171 32.500 0.010 0.000 0.712 60 K HN 0.719 nan 8.250 nan 0.000 0.441 61 D N 0.453 120.864 120.400 0.018 0.000 2.133 61 D HA -0.202 4.437 4.640 -0.002 0.000 0.192 61 D C 1.678 177.993 176.300 0.026 0.000 1.001 61 D CA 1.563 55.574 54.000 0.019 0.000 0.844 61 D CB 0.099 40.905 40.800 0.010 0.000 0.944 61 D HN 0.382 nan 8.370 nan 0.000 0.447 62 E N 0.129 120.341 120.200 0.021 0.000 2.150 62 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 62 E C 2.080 178.698 176.600 0.029 0.000 0.985 62 E CA 0.681 57.092 56.400 0.017 0.000 0.814 62 E CB 0.005 29.709 29.700 0.007 0.000 0.752 62 E HN 0.209 nan 8.360 nan 0.000 0.466 63 A N 1.484 124.328 122.820 0.041 0.000 1.902 63 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 63 A C 1.888 179.541 177.584 0.116 0.000 1.181 63 A CA 1.409 53.482 52.037 0.061 0.000 0.623 63 A CB -0.349 18.679 19.000 0.045 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.494 119.777 120.200 0.118 0.000 2.150 64 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 64 E C 2.020 178.740 176.600 0.199 0.000 0.985 64 E CA 1.089 57.608 56.400 0.198 0.000 0.814 64 E CB -0.107 29.669 29.700 0.126 0.000 0.752 64 E HN 0.672 nan 8.360 nan 0.000 0.466 65 K N 1.294 121.763 120.400 0.114 0.000 2.025 65 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 65 K C 2.151 178.816 176.600 0.108 0.000 1.049 65 K CA 0.821 57.159 56.287 0.085 0.000 0.933 65 K CB -0.020 32.504 32.500 0.039 0.000 0.714 65 K HN 0.081 nan 8.250 nan 0.000 0.438 66 L N 0.252 121.529 121.223 0.090 0.000 2.042 66 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 66 L C 2.441 179.483 176.870 0.285 0.000 1.076 66 L CA 1.460 56.336 54.840 0.060 0.000 0.749 66 L CB -0.457 41.532 42.059 -0.117 0.000 0.893 66 L HN 0.272 nan 8.230 nan 0.000 0.432 67 F N 0.970 121.026 119.950 0.177 0.000 2.113 67 F HA -0.254 4.272 4.527 -0.002 0.000 0.297 67 F C 2.245 178.244 175.800 0.331 0.000 1.103 67 F CA 1.654 59.829 58.000 0.291 0.000 1.248 67 F CB -0.068 39.091 39.000 0.264 0.000 0.999 67 F HN 0.151 nan 8.300 nan 0.000 0.475 68 N N -0.025 118.863 118.700 0.313 0.000 2.069 68 N HA -0.267 4.472 4.740 -0.002 0.000 0.191 68 N C 1.645 177.256 175.510 0.169 0.000 1.031 68 N CA 1.745 54.919 53.050 0.207 0.000 0.852 68 N CB -0.238 38.308 38.487 0.098 0.000 1.018 68 N HN 0.459 nan 8.380 nan 0.000 0.423 69 Q N 0.454 120.347 119.800 0.155 0.000 2.096 69 Q HA -0.158 4.181 4.340 -0.002 0.000 0.204 69 Q C 1.142 177.226 176.000 0.141 0.000 0.982 69 Q CA 1.197 57.073 55.803 0.121 0.000 0.850 69 Q CB 0.015 28.811 28.738 0.097 0.000 0.901 69 Q HN 0.423 nan 8.270 nan 0.000 0.422 70 D N 0.004 120.540 120.400 0.227 0.000 2.117 70 D HA -0.116 4.523 4.640 -0.002 0.000 0.198 70 D C 2.026 178.458 176.300 0.220 0.000 0.982 70 D CA 0.932 55.069 54.000 0.228 0.000 0.828 70 D CB -0.208 40.772 40.800 0.300 0.000 0.967 70 D HN 0.062 nan 8.370 nan 0.000 0.464 71 V N 1.125 121.147 119.914 0.180 0.000 2.295 71 V HA -0.247 3.871 4.120 -0.002 0.000 0.246 71 V C 2.164 178.249 176.094 -0.014 0.000 1.049 71 V CA 1.921 64.207 62.300 -0.023 0.000 1.024 71 V CB -0.540 30.969 31.823 -0.524 0.000 0.648 71 V HN 0.085 nan 8.190 nan 0.000 0.447 72 D N 0.185 120.601 120.400 0.026 0.000 2.116 72 D HA -0.196 4.443 4.640 -0.002 0.000 0.193 72 D C 2.099 178.405 176.300 0.009 0.000 0.998 72 D CA 1.679 55.694 54.000 0.026 0.000 0.836 72 D CB -0.171 40.660 40.800 0.051 0.000 0.951 72 D HN 0.390 nan 8.370 nan 0.000 0.449 73 A N 0.249 123.083 122.820 0.024 0.000 1.933 73 A HA 0.051 4.370 4.320 -0.002 0.000 0.218 73 A C 2.333 179.908 177.584 -0.016 0.000 1.175 73 A CA 2.042 54.081 52.037 0.003 0.000 0.628 73 A CB -1.004 18.001 19.000 0.009 0.000 0.814 73 A HN 0.330 nan 8.150 nan 0.000 0.444 74 A N -0.434 122.387 122.820 0.003 0.000 1.858 74 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 74 A C 2.241 179.790 177.584 -0.058 0.000 1.190 74 A CA 1.873 53.908 52.037 -0.004 0.000 0.617 74 A CB -1.073 17.975 19.000 0.080 0.000 0.827 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N -0.021 119.848 119.914 -0.075 0.000 2.287 75 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 75 V C 2.670 178.656 176.094 -0.180 0.000 1.053 75 V CA 2.426 64.633 62.300 -0.154 0.000 1.027 75 V CB -0.836 30.923 31.823 -0.107 0.000 0.646 75 V HN 0.532 nan 8.190 nan 0.000 0.447 76 R N -0.079 120.360 120.500 -0.103 0.000 2.096 76 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 76 R C 2.440 178.688 176.300 -0.086 0.000 1.127 76 R CA 1.411 57.462 56.100 -0.083 0.000 0.968 76 R CB -0.764 29.509 30.300 -0.045 0.000 0.861 76 R HN 0.614 nan 8.270 nan 0.000 0.440 77 G N 0.903 109.655 108.800 -0.080 0.000 2.402 77 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.216 77 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.216 77 G C 1.431 176.276 174.900 -0.093 0.000 1.162 77 G CA 0.416 45.472 45.100 -0.072 0.000 0.777 77 G HN 0.151 nan 8.290 nan 0.000 0.539 78 I N 0.539 121.026 120.570 -0.138 0.000 2.163 78 I HA -0.177 3.991 4.170 -0.002 0.000 0.243 78 I C 2.646 178.659 176.117 -0.173 0.000 1.085 78 I CA 0.899 62.094 61.300 -0.175 0.000 1.347 78 I CB -0.170 37.630 38.000 -0.332 0.000 1.044 78 I HN 0.130 nan 8.210 nan 0.000 0.408 79 L N -0.141 120.959 121.223 -0.205 0.000 2.191 79 L HA -0.162 4.176 4.340 -0.002 0.000 0.212 79 L C 2.394 179.219 176.870 -0.075 0.000 1.103 79 L CA 1.179 55.932 54.840 -0.145 0.000 0.769 79 L CB -0.513 41.463 42.059 -0.138 0.000 0.908 79 L HN 0.187 nan 8.230 nan 0.000 0.438 80 R N -0.729 119.731 120.500 -0.067 0.000 2.300 80 R HA 0.071 4.410 4.340 -0.002 0.000 0.199 80 R C 0.625 176.906 176.300 -0.033 0.000 0.920 80 R CA -0.146 55.929 56.100 -0.041 0.000 1.046 80 R CB 0.086 30.363 30.300 -0.038 0.000 0.984 80 R HN 0.219 nan 8.270 nan 0.000 0.493 81 N N 0.569 119.246 118.700 -0.038 0.000 2.419 81 N HA 0.099 4.837 4.740 -0.002 0.000 0.264 81 N C 0.336 175.839 175.510 -0.012 0.000 1.031 81 N CA 0.057 53.092 53.050 -0.025 0.000 0.951 81 N CB 1.775 40.244 38.487 -0.030 0.000 1.101 81 N HN 0.027 nan 8.380 nan 0.000 0.488 82 A N 4.163 126.979 122.820 -0.006 0.000 2.015 82 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 82 A C 1.885 179.474 177.584 0.007 0.000 1.163 82 A CA 1.365 53.403 52.037 0.001 0.000 0.646 82 A CB 0.039 19.040 19.000 0.001 0.000 0.806 82 A HN 0.700 nan 8.150 nan 0.000 0.448 83 K N -0.749 119.655 120.400 0.007 0.000 2.211 83 K HA 0.282 4.601 4.320 -0.002 0.000 0.201 83 K C 1.605 178.217 176.600 0.020 0.000 1.052 83 K CA 0.489 56.783 56.287 0.013 0.000 0.973 83 K CB -0.061 32.447 32.500 0.013 0.000 0.766 83 K HN 0.460 nan 8.250 nan 0.000 0.466 84 L N 0.259 121.491 121.223 0.016 0.000 2.168 84 L HA 0.036 4.375 4.340 -0.002 0.000 0.203 84 L C 2.320 179.228 176.870 0.062 0.000 1.078 84 L CA 0.689 55.548 54.840 0.031 0.000 0.780 84 L CB -0.296 41.767 42.059 0.006 0.000 0.939 84 L HN 0.055 nan 8.230 nan 0.000 0.451 85 K N 0.654 121.075 120.400 0.035 0.000 2.059 85 K HA -0.199 4.120 4.320 -0.002 0.000 0.212 85 K C -0.522 176.142 176.600 0.108 0.000 1.050 85 K CA 1.933 58.253 56.287 0.056 0.000 0.927 85 K CB -0.845 31.668 32.500 0.022 0.000 0.714 85 K HN 0.202 nan 8.250 nan 0.000 0.447 86 P HA -0.092 nan 4.420 nan 0.000 0.218 86 P C 1.479 178.829 177.300 0.082 0.000 1.149 86 P CA 0.973 64.113 63.100 0.068 0.000 0.817 86 P CB -0.000 31.723 31.700 0.039 0.000 0.785 87 V N -1.243 118.728 119.914 0.094 0.000 2.379 87 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 87 V C 2.495 178.673 176.094 0.140 0.000 1.044 87 V CA 1.450 63.808 62.300 0.096 0.000 1.036 87 V CB -1.565 30.305 31.823 0.078 0.000 0.664 87 V HN -0.027 nan 8.190 nan 0.000 0.453 88 Y N 1.603 121.933 120.300 0.049 0.000 2.128 88 Y HA -0.293 4.255 4.550 -0.003 0.000 0.284 88 Y C 2.433 178.363 175.900 0.049 0.000 1.154 88 Y CA 2.223 60.355 58.100 0.053 0.000 1.149 88 Y CB -0.245 38.236 38.460 0.035 0.000 0.976 88 Y HN 0.282 nan 8.280 nan 0.000 0.505 89 D N -0.869 119.654 120.400 0.205 0.000 2.178 89 D HA -0.161 4.478 4.640 -0.002 0.000 0.201 89 D C 2.373 178.695 176.300 0.036 0.000 0.980 89 D CA 1.561 55.628 54.000 0.112 0.000 0.842 89 D CB -0.417 40.453 40.800 0.116 0.000 0.948 89 D HN 0.487 nan 8.370 nan 0.000 0.472 90 S N -0.622 115.104 115.700 0.044 0.000 2.489 90 S HA 0.008 4.477 4.470 -0.002 0.000 0.228 90 S C 1.031 175.660 174.600 0.049 0.000 0.995 90 S CA -0.063 58.162 58.200 0.041 0.000 0.934 90 S CB -0.103 63.124 63.200 0.046 0.000 0.771 90 S HN 0.086 nan 8.310 nan 0.000 0.522 91 L N 2.415 123.643 121.223 0.007 0.000 2.399 91 L HA 0.425 4.763 4.340 -0.002 0.000 0.265 91 L C 0.317 177.149 176.870 -0.063 0.000 1.089 91 L CA -0.920 53.932 54.840 0.019 0.000 0.802 91 L CB 0.728 42.776 42.059 -0.019 0.000 1.180 91 L HN 0.347 nan 8.230 nan 0.000 0.454 92 D N 0.475 120.845 120.400 -0.050 0.000 2.414 92 D HA 0.236 4.875 4.640 -0.002 0.000 0.251 92 D C 0.888 177.095 176.300 -0.154 0.000 1.252 92 D CA -0.034 53.911 54.000 -0.092 0.000 0.999 92 D CB 0.847 41.593 40.800 -0.089 0.000 1.093 92 D HN 0.533 nan 8.370 nan 0.000 0.515 93 A N 0.018 122.761 122.820 -0.127 0.000 1.933 93 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 93 A C 2.169 179.658 177.584 -0.158 0.000 1.175 93 A CA 1.400 53.368 52.037 -0.115 0.000 0.628 93 A CB -1.005 17.974 19.000 -0.034 0.000 0.814 93 A HN 0.419 nan 8.150 nan 0.000 0.444 94 V N -0.011 119.750 119.914 -0.254 0.000 2.270 94 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 94 V C 2.598 178.388 176.094 -0.506 0.000 1.043 94 V CA 2.173 64.164 62.300 -0.514 0.000 1.014 94 V CB -0.800 30.568 31.823 -0.759 0.000 0.645 94 V HN 0.526 nan 8.190 nan 0.000 0.447 95 R N -0.328 119.943 120.500 -0.382 0.000 2.120 95 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 95 R C 2.490 178.676 176.300 -0.190 0.000 1.123 95 R CA 1.146 57.074 56.100 -0.286 0.000 0.975 95 R CB -0.342 29.872 30.300 -0.144 0.000 0.866 95 R HN 0.457 nan 8.270 nan 0.000 0.446 96 R N -0.027 120.346 120.500 -0.211 0.000 2.105 96 R HA -0.135 4.204 4.340 -0.002 0.000 0.239 96 R C 2.333 178.588 176.300 -0.076 0.000 1.135 96 R CA 1.580 57.545 56.100 -0.225 0.000 0.967 96 R CB -0.384 29.651 30.300 -0.443 0.000 0.861 96 R HN 0.262 nan 8.270 nan 0.000 0.442 97 C N -0.268 118.955 119.300 -0.129 0.000 2.422 97 C HA -0.053 4.406 4.460 -0.002 0.000 0.279 97 C C 2.837 177.732 174.990 -0.158 0.000 1.305 97 C CA 0.657 59.630 59.018 -0.075 0.000 1.757 97 C CB -0.917 26.844 27.740 0.035 0.000 1.962 97 C HN 0.591 nan 8.230 nan 0.000 0.499 98 A N -0.036 122.562 122.820 -0.369 0.000 1.930 98 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 98 A C 2.025 179.395 177.584 -0.356 0.000 1.175 98 A CA 1.449 53.127 52.037 -0.597 0.000 0.627 98 A CB -0.506 17.603 19.000 -1.485 0.000 0.815 98 A HN 0.503 nan 8.150 nan 0.000 0.443 99 L N -0.148 121.035 121.223 -0.065 0.000 2.072 99 L HA -0.001 4.338 4.340 -0.002 0.000 0.205 99 L C 2.179 179.111 176.870 0.103 0.000 1.079 99 L CA 1.454 56.417 54.840 0.206 0.000 0.752 99 L CB -0.343 41.918 42.059 0.336 0.000 0.906 99 L HN 0.416 nan 8.230 nan 0.000 0.436 100 I N -0.246 120.382 120.570 0.096 0.000 2.264 100 I HA -0.348 3.821 4.170 -0.002 0.000 0.248 100 I C 2.243 178.393 176.117 0.056 0.000 1.111 100 I CA 1.805 63.147 61.300 0.070 0.000 1.382 100 I CB -0.518 37.512 38.000 0.050 0.000 1.060 100 I HN 0.460 nan 8.210 nan 0.000 0.418 101 N N 0.843 119.554 118.700 0.018 0.000 2.084 101 N HA -0.192 4.546 4.740 -0.002 0.000 0.190 101 N C 2.060 177.635 175.510 0.108 0.000 1.030 101 N CA 1.331 54.411 53.050 0.049 0.000 0.849 101 N CB -0.011 38.492 38.487 0.027 0.000 1.012 101 N HN 0.169 nan 8.380 nan 0.000 0.423 102 M N -0.276 119.336 119.600 0.019 0.000 2.117 102 M HA -0.150 4.329 4.480 -0.002 0.000 0.262 102 M C 2.021 178.265 176.300 -0.093 0.000 1.065 102 M CA 1.073 56.298 55.300 -0.124 0.000 1.114 102 M CB -0.147 32.264 32.600 -0.315 0.000 1.361 102 M HN 0.089 nan 8.290 nan 0.000 0.408 103 V N -0.157 119.741 119.914 -0.027 0.000 2.343 103 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 103 V C 2.111 178.232 176.094 0.045 0.000 1.051 103 V CA 1.839 64.129 62.300 -0.018 0.000 1.036 103 V CB -0.757 31.060 31.823 -0.010 0.000 0.654 103 V HN 0.368 nan 8.190 nan 0.000 0.451 104 F N 0.547 120.482 119.950 -0.025 0.000 2.134 104 F HA -0.227 4.298 4.527 -0.002 0.000 0.299 104 F C 2.574 178.393 175.800 0.032 0.000 1.097 104 F CA 2.360 60.369 58.000 0.015 0.000 1.264 104 F CB -0.163 38.865 39.000 0.046 0.000 1.001 104 F HN 0.121 nan 8.300 nan 0.000 0.479 105 Q N 0.016 119.980 119.800 0.274 0.000 2.049 105 Q HA -0.180 4.159 4.340 -0.002 0.000 0.198 105 Q C 2.009 178.057 176.000 0.080 0.000 0.971 105 Q CA 1.962 57.895 55.803 0.217 0.000 0.833 105 Q CB -0.097 28.799 28.738 0.264 0.000 0.896 105 Q HN 0.616 nan 8.270 nan 0.000 0.434 106 M N -2.234 117.368 119.600 0.005 0.000 2.313 106 M HA 0.374 4.853 4.480 -0.002 0.000 0.273 106 M C 0.300 176.571 176.300 -0.048 0.000 1.049 106 M CA 0.606 55.891 55.300 -0.024 0.000 1.004 106 M CB 1.386 33.945 32.600 -0.070 0.000 1.461 106 M HN 0.126 nan 8.290 nan 0.000 0.514 107 G N 1.707 110.467 108.800 -0.066 0.000 2.733 107 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.686 107 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.686 107 G C -0.144 174.716 174.900 -0.067 0.000 1.373 107 G CA -0.013 45.045 45.100 -0.070 0.000 0.838 107 G HN 0.519 nan 8.290 nan 0.000 0.588 108 E N -0.243 119.922 120.200 -0.058 0.000 2.070 108 E HA -0.180 4.169 4.350 -0.002 0.000 0.197 108 E C 2.760 179.337 176.600 -0.039 0.000 1.004 108 E CA 2.085 58.454 56.400 -0.051 0.000 0.805 108 E CB -0.142 29.532 29.700 -0.043 0.000 0.744 108 E HN 0.642 nan 8.360 nan 0.000 0.451 109 T N -0.220 114.318 114.554 -0.027 0.000 2.684 109 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 109 T C 1.797 176.505 174.700 0.014 0.000 1.036 109 T CA 1.295 63.392 62.100 -0.005 0.000 1.148 109 T CB -0.651 68.214 68.868 -0.004 0.000 0.863 109 T HN 0.377 nan 8.240 nan 0.000 0.436 110 G N 0.944 109.747 108.800 0.005 0.000 2.440 110 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 110 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 110 G C 1.702 176.615 174.900 0.023 0.000 1.154 110 G CA 0.999 46.124 45.100 0.043 0.000 0.767 110 G HN 0.449 nan 8.290 nan 0.000 0.552 111 V N 1.469 121.304 119.914 -0.132 0.000 2.453 111 V HA -0.044 4.075 4.120 -0.002 0.000 0.247 111 V C 3.271 179.328 176.094 -0.061 0.000 1.048 111 V CA 1.710 63.836 62.300 -0.290 0.000 1.049 111 V CB -0.748 30.898 31.823 -0.296 0.000 0.672 111 V HN 0.458 nan 8.190 nan 0.000 0.457 112 A N 0.668 123.485 122.820 -0.004 0.000 2.131 112 A HA -0.072 4.247 4.320 -0.002 0.000 0.220 112 A C 2.240 179.879 177.584 0.092 0.000 1.158 112 A CA 1.606 53.664 52.037 0.035 0.000 0.665 112 A CB -0.857 18.153 19.000 0.017 0.000 0.795 112 A HN 0.558 nan 8.150 nan 0.000 0.460 113 G N -1.968 106.927 108.800 0.159 0.000 2.650 113 G HA2 0.077 4.036 3.960 -0.002 0.000 0.214 113 G HA3 0.077 4.036 3.960 -0.002 0.000 0.214 113 G C 0.580 175.624 174.900 0.239 0.000 1.136 113 G CA -0.072 45.135 45.100 0.178 0.000 0.789 113 G HN 0.490 nan 8.290 nan 0.000 0.536 114 F N 2.003 121.935 119.950 -0.030 0.000 2.833 114 F HA 0.149 4.674 4.527 -0.003 0.000 0.327 114 F C 2.042 177.822 175.800 -0.033 0.000 1.184 114 F CA -0.662 57.319 58.000 -0.030 0.000 1.328 114 F CB -0.044 38.924 39.000 -0.054 0.000 1.440 114 F HN -0.036 nan 8.300 nan 0.000 0.569 115 T N 0.012 114.627 114.554 0.101 0.000 2.594 115 T HA -0.301 4.048 4.350 -0.002 0.000 0.266 115 T C 1.989 176.704 174.700 0.025 0.000 1.070 115 T CA 1.941 64.068 62.100 0.046 0.000 1.166 115 T CB -0.143 68.735 68.868 0.016 0.000 0.862 115 T HN 0.420 nan 8.240 nan 0.000 0.436 116 N N 0.835 119.538 118.700 0.005 0.000 2.120 116 N HA -0.040 4.699 4.740 -0.002 0.000 0.188 116 N C 2.216 177.723 175.510 -0.006 0.000 1.024 116 N CA 1.253 54.296 53.050 -0.011 0.000 0.852 116 N CB -0.522 37.949 38.487 -0.028 0.000 1.003 116 N HN 0.324 nan 8.380 nan 0.000 0.424 117 S N 1.451 117.166 115.700 0.025 0.000 2.383 117 S HA 0.055 4.524 4.470 -0.002 0.000 0.227 117 S C 2.195 176.778 174.600 -0.028 0.000 1.026 117 S CA 0.471 58.681 58.200 0.018 0.000 0.981 117 S CB -0.221 63.035 63.200 0.093 0.000 0.818 117 S HN 0.236 nan 8.310 nan 0.000 0.472 118 L N 0.995 122.219 121.223 0.001 0.000 2.042 118 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 118 L C 2.941 179.790 176.870 -0.036 0.000 1.076 118 L CA 1.193 56.020 54.840 -0.022 0.000 0.749 118 L CB -0.463 41.605 42.059 0.014 0.000 0.893 118 L HN 0.236 nan 8.230 nan 0.000 0.432 119 R N 0.156 120.638 120.500 -0.030 0.000 2.073 119 R HA -0.149 4.190 4.340 -0.002 0.000 0.234 119 R C 2.253 178.508 176.300 -0.075 0.000 1.134 119 R CA 1.711 57.786 56.100 -0.043 0.000 0.952 119 R CB -0.300 29.980 30.300 -0.033 0.000 0.850 119 R HN 0.352 nan 8.270 nan 0.000 0.433 120 M N 0.288 119.840 119.600 -0.081 0.000 2.117 120 M HA -0.161 4.318 4.480 -0.002 0.000 0.262 120 M C 2.304 178.496 176.300 -0.180 0.000 1.065 120 M CA 1.434 56.662 55.300 -0.120 0.000 1.114 120 M CB -0.190 32.357 32.600 -0.089 0.000 1.361 120 M HN 0.107 nan 8.290 nan 0.000 0.408 121 L N -0.524 120.620 121.223 -0.131 0.000 2.083 121 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 121 L C 2.609 179.403 176.870 -0.127 0.000 1.083 121 L CA 1.267 56.051 54.840 -0.094 0.000 0.752 121 L CB -0.656 41.359 42.059 -0.073 0.000 0.899 121 L HN 0.398 nan 8.230 nan 0.000 0.433 122 Q N -0.232 119.511 119.800 -0.095 0.000 2.170 122 Q HA -0.244 4.095 4.340 -0.002 0.000 0.203 122 Q C 1.987 177.898 176.000 -0.148 0.000 0.976 122 Q CA 1.409 57.166 55.803 -0.078 0.000 0.858 122 Q CB 0.047 28.757 28.738 -0.046 0.000 0.907 122 Q HN 0.570 nan 8.270 nan 0.000 0.433 123 Q N -0.119 119.558 119.800 -0.206 0.000 2.444 123 Q HA -0.000 4.339 4.340 -0.002 0.000 0.206 123 Q C -0.407 175.355 176.000 -0.396 0.000 0.948 123 Q CA 0.147 55.809 55.803 -0.234 0.000 0.946 123 Q CB 0.406 29.030 28.738 -0.191 0.000 1.027 123 Q HN 0.142 nan 8.270 nan 0.000 0.513 124 K N 0.253 120.243 120.400 -0.684 0.000 3.117 124 K HA -0.205 4.113 4.320 -0.002 0.000 0.269 124 K C -0.831 174.935 176.600 -1.391 0.000 1.098 124 K CA 0.525 55.937 56.287 -1.458 0.000 0.785 124 K CB -1.332 30.636 32.500 -0.885 0.000 1.242 124 K HN 0.262 nan 8.250 nan 0.000 0.491 125 R N 0.299 120.307 120.500 -0.819 0.000 3.171 125 R HA 0.102 4.441 4.340 -0.002 0.000 0.241 125 R C 0.735 176.891 176.300 -0.239 0.000 1.421 125 R CA -0.360 55.472 56.100 -0.446 0.000 1.444 125 R CB -0.178 29.977 30.300 -0.242 0.000 1.247 125 R HN 0.288 nan 8.270 nan 0.000 0.636 126 W N 0.837 122.132 121.300 -0.009 0.000 2.333 126 W HA -0.200 4.460 4.660 -0.000 0.000 0.316 126 W C 1.129 177.656 176.519 0.013 0.000 1.215 126 W CA 0.746 58.095 57.345 0.006 0.000 1.278 126 W CB -0.103 29.371 29.460 0.023 0.000 1.154 126 W HN 0.397 nan 8.180 nan 0.000 0.486 127 D N 0.046 120.579 120.400 0.222 0.000 2.117 127 D HA -0.153 4.485 4.640 -0.002 0.000 0.198 127 D C 1.776 178.125 176.300 0.081 0.000 0.982 127 D CA 1.616 55.697 54.000 0.134 0.000 0.828 127 D CB -0.263 40.594 40.800 0.096 0.000 0.967 127 D HN 0.148 nan 8.370 nan 0.000 0.464 128 E N 0.562 120.787 120.200 0.042 0.000 2.051 128 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 128 E C 2.036 178.649 176.600 0.021 0.000 0.991 128 E CA 1.226 57.632 56.400 0.011 0.000 0.799 128 E CB -0.285 29.401 29.700 -0.025 0.000 0.748 128 E HN 0.255 nan 8.360 nan 0.000 0.449 129 A N 0.989 123.829 122.820 0.032 0.000 1.933 129 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 129 A C 2.346 179.974 177.584 0.073 0.000 1.175 129 A CA 1.689 53.744 52.037 0.030 0.000 0.628 129 A CB -0.763 18.246 19.000 0.015 0.000 0.814 129 A HN 0.281 nan 8.150 nan 0.000 0.444 130 A N -0.587 122.302 122.820 0.116 0.000 1.898 130 A HA 0.020 4.339 4.320 -0.002 0.000 0.216 130 A C 2.223 179.852 177.584 0.075 0.000 1.181 130 A CA 1.687 53.809 52.037 0.140 0.000 0.620 130 A CB -0.863 18.229 19.000 0.152 0.000 0.819 130 A HN 0.347 nan 8.150 nan 0.000 0.442 131 V N 1.099 121.035 119.914 0.037 0.000 2.295 131 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 131 V C 2.518 178.597 176.094 -0.025 0.000 1.049 131 V CA 2.197 64.490 62.300 -0.012 0.000 1.024 131 V CB -0.876 30.942 31.823 -0.007 0.000 0.648 131 V HN 0.748 nan 8.190 nan 0.000 0.447 132 N N 0.039 118.741 118.700 0.004 0.000 2.166 132 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 132 N C 1.893 177.430 175.510 0.045 0.000 1.019 132 N CA 1.364 54.415 53.050 0.002 0.000 0.856 132 N CB -0.068 38.421 38.487 0.003 0.000 0.993 132 N HN 0.426 nan 8.380 nan 0.000 0.426 133 L N 0.748 122.049 121.223 0.130 0.000 2.131 133 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 133 L C 2.445 179.489 176.870 0.291 0.000 1.092 133 L CA 1.056 56.090 54.840 0.324 0.000 0.759 133 L CB -0.314 42.014 42.059 0.449 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.925 121.889 122.820 -0.009 0.000 2.119 134 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 134 A C 1.420 178.802 177.584 -0.336 0.000 1.153 134 A CA 0.740 52.497 52.037 -0.468 0.000 0.692 134 A CB -0.169 18.332 19.000 -0.831 0.000 0.799 134 A HN 0.074 nan 8.150 nan 0.000 0.458 135 K N 1.641 121.972 120.400 -0.114 0.000 2.751 135 K HA 0.235 4.554 4.320 -0.002 0.000 0.252 135 K C -0.553 176.043 176.600 -0.006 0.000 1.277 135 K CA 0.319 56.569 56.287 -0.062 0.000 1.226 135 K CB -0.207 32.256 32.500 -0.061 0.000 1.658 135 K HN 0.498 nan 8.250 nan 0.000 0.303 136 S N -1.922 113.834 115.700 0.094 0.000 2.570 136 S HA 0.371 4.840 4.470 -0.002 0.000 0.270 136 S C 0.637 175.374 174.600 0.228 0.000 1.149 136 S CA -1.161 57.124 58.200 0.142 0.000 0.837 136 S CB 1.687 65.076 63.200 0.315 0.000 1.124 136 S HN 0.336 nan 8.310 nan 0.000 0.465 137 R N -0.224 120.400 120.500 0.206 0.000 2.091 137 R HA -0.148 4.190 4.340 -0.002 0.000 0.238 137 R C 1.926 178.407 176.300 0.302 0.000 1.136 137 R CA 2.231 58.456 56.100 0.209 0.000 0.959 137 R CB -0.514 29.892 30.300 0.177 0.000 0.856 137 R HN 0.808 nan 8.270 nan 0.000 0.437 138 W N 0.574 122.008 121.300 0.222 0.000 2.302 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.320 138 W C 1.909 178.566 176.519 0.231 0.000 1.241 138 W CA 2.088 59.582 57.345 0.248 0.000 1.264 138 W CB -0.953 28.727 29.460 0.368 0.000 1.154 138 W HN 0.229 nan 8.180 nan 0.000 0.483 139 Y N 1.440 121.731 120.300 -0.015 0.000 2.200 139 Y HA -0.173 4.377 4.550 -0.002 0.000 0.290 139 Y C 2.185 177.989 175.900 -0.160 0.000 1.137 139 Y CA 2.658 60.577 58.100 -0.301 0.000 1.163 139 Y CB -0.949 37.444 38.460 -0.111 0.000 0.988 139 Y HN 0.010 nan 8.280 nan 0.000 0.518 140 N N -0.534 118.249 118.700 0.139 0.000 2.244 140 N HA -0.171 4.568 4.740 -0.002 0.000 0.183 140 N C 1.622 177.103 175.510 -0.048 0.000 1.016 140 N CA 1.214 54.290 53.050 0.044 0.000 0.866 140 N CB -0.122 38.435 38.487 0.116 0.000 0.980 140 N HN 0.261 nan 8.380 nan 0.000 0.430 141 Q N -0.432 119.357 119.800 -0.020 0.000 2.163 141 Q HA 0.097 4.436 4.340 -0.002 0.000 0.198 141 Q C 0.221 176.174 176.000 -0.078 0.000 0.954 141 Q CA 0.988 56.779 55.803 -0.020 0.000 0.851 141 Q CB 0.200 28.968 28.738 0.051 0.000 0.928 141 Q HN 0.423 nan 8.270 nan 0.000 0.459 142 T N -2.707 111.754 114.554 -0.156 0.000 3.504 142 T HA 0.313 4.662 4.350 -0.002 0.000 0.286 142 T C -2.310 172.166 174.700 -0.374 0.000 1.530 142 T CA -1.498 60.486 62.100 -0.194 0.000 1.652 142 T CB 1.171 69.983 68.868 -0.094 0.000 0.895 142 T HN -0.041 nan 8.240 nan 0.000 0.674 143 P HA -0.128 nan 4.420 nan 0.000 0.215 143 P C 1.129 178.141 177.300 -0.481 0.000 1.153 143 P CA 1.211 63.897 63.100 -0.690 0.000 0.853 143 P CB 0.096 31.407 31.700 -0.648 0.000 0.788 144 N N -0.541 117.984 118.700 -0.292 0.000 2.142 144 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 144 N C 2.145 177.548 175.510 -0.178 0.000 1.023 144 N CA 0.574 53.502 53.050 -0.203 0.000 0.852 144 N CB -0.329 38.072 38.487 -0.143 0.000 0.998 144 N HN 0.081 nan 8.380 nan 0.000 0.424 145 R N 1.211 121.619 120.500 -0.153 0.000 2.073 145 R HA -0.054 4.285 4.340 -0.002 0.000 0.234 145 R C 2.173 178.414 176.300 -0.098 0.000 1.134 145 R CA 1.423 57.480 56.100 -0.072 0.000 0.952 145 R CB -0.252 30.058 30.300 0.017 0.000 0.850 145 R HN 0.160 nan 8.270 nan 0.000 0.433 146 A N 2.473 125.070 122.820 -0.370 0.000 1.908 146 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 146 A C 2.081 179.552 177.584 -0.188 0.000 1.181 146 A CA 1.884 53.503 52.037 -0.697 0.000 0.627 146 A CB -0.649 17.512 19.000 -1.399 0.000 0.818 146 A HN 0.578 nan 8.150 nan 0.000 0.445 147 K N -0.334 119.975 120.400 -0.151 0.000 2.097 147 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 147 K C 2.020 178.625 176.600 0.008 0.000 1.049 147 K CA 1.500 57.786 56.287 -0.002 0.000 0.933 147 K CB -0.368 32.139 32.500 0.012 0.000 0.717 147 K HN 0.436 nan 8.250 nan 0.000 0.442 148 R N 0.741 121.209 120.500 -0.054 0.000 2.073 148 R HA -0.065 4.274 4.340 -0.002 0.000 0.234 148 R C 2.489 178.848 176.300 0.097 0.000 1.134 148 R CA 1.559 57.599 56.100 -0.100 0.000 0.952 148 R CB -0.471 29.607 30.300 -0.370 0.000 0.850 148 R HN 0.059 nan 8.270 nan 0.000 0.433 149 V N 1.444 121.475 119.914 0.195 0.000 2.295 149 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 149 V C 2.287 178.507 176.094 0.209 0.000 1.049 149 V CA 1.702 64.140 62.300 0.230 0.000 1.024 149 V CB -0.389 31.686 31.823 0.420 0.000 0.648 149 V HN 0.276 nan 8.190 nan 0.000 0.447 150 I N -0.073 120.702 120.570 0.342 0.000 2.208 150 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 150 I C 2.545 178.808 176.117 0.243 0.000 1.097 150 I CA 1.889 63.423 61.300 0.390 0.000 1.363 150 I CB -0.590 37.618 38.000 0.347 0.000 1.051 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 T N -0.090 114.547 114.554 0.138 0.000 2.788 151 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 151 T C 1.879 176.595 174.700 0.027 0.000 1.044 151 T CA 1.935 64.081 62.100 0.076 0.000 1.139 151 T CB -0.274 68.620 68.868 0.042 0.000 0.867 151 T HN 0.385 nan 8.240 nan 0.000 0.454 152 T N 1.299 115.854 114.554 0.003 0.000 2.788 152 T HA -0.003 4.345 4.350 -0.002 0.000 0.268 152 T C 1.567 176.140 174.700 -0.211 0.000 1.044 152 T CA 1.053 63.060 62.100 -0.154 0.000 1.139 152 T CB -0.455 68.296 68.868 -0.196 0.000 0.867 152 T HN 0.410 nan 8.240 nan 0.000 0.454 153 F N 0.695 120.590 119.950 -0.092 0.000 2.234 153 F HA 0.098 4.625 4.527 -0.001 0.000 0.296 153 F C 2.778 178.460 175.800 -0.198 0.000 1.089 153 F CA 0.447 58.367 58.000 -0.133 0.000 1.343 153 F CB -0.021 39.010 39.000 0.051 0.000 1.040 153 F HN -0.060 nan 8.300 nan 0.000 0.498 154 R N 0.503 121.088 120.500 0.143 0.000 2.070 154 R HA -0.160 4.179 4.340 -0.002 0.000 0.233 154 R C 2.116 178.348 176.300 -0.112 0.000 1.137 154 R CA 1.680 57.829 56.100 0.081 0.000 0.945 154 R CB -0.371 29.999 30.300 0.116 0.000 0.845 154 R HN 0.249 nan 8.270 nan 0.000 0.430 155 A N -1.128 121.606 122.820 -0.144 0.000 2.014 155 A HA 0.248 4.567 4.320 -0.002 0.000 0.210 155 A C 1.434 178.846 177.584 -0.286 0.000 1.188 155 A CA 0.743 52.677 52.037 -0.172 0.000 0.731 155 A CB 0.072 19.018 19.000 -0.091 0.000 0.858 155 A HN 0.568 nan 8.150 nan 0.000 0.464 156 G N -0.231 108.351 108.800 -0.363 0.000 2.160 156 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.251 156 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.251 156 G C 0.176 174.857 174.900 -0.365 0.000 1.008 156 G CA 0.664 45.510 45.100 -0.423 0.000 0.724 156 G HN 1.342 nan 8.290 nan 0.000 0.514 157 I N -6.008 114.375 120.570 -0.312 0.000 3.145 157 I HA 0.724 4.893 4.170 -0.002 0.000 0.313 157 I C 0.571 176.565 176.117 -0.205 0.000 1.122 157 I CA -2.252 58.906 61.300 -0.237 0.000 0.987 157 I CB 1.126 39.080 38.000 -0.078 0.000 1.236 157 I HN -0.077 nan 8.210 nan 0.000 0.453 158 W N 0.590 121.894 121.300 0.006 0.000 3.330 158 W HA 0.166 4.825 4.660 -0.001 0.000 0.348 158 W C 1.141 177.719 176.519 0.099 0.000 1.205 158 W CA -0.307 57.073 57.345 0.058 0.000 1.841 158 W CB 0.110 29.586 29.460 0.027 0.000 1.084 158 W HN 0.520 nan 8.180 nan 0.000 0.665 159 D N 0.797 121.337 120.400 0.234 0.000 2.158 159 D HA -0.233 4.406 4.640 -0.002 0.000 0.197 159 D C 2.224 178.598 176.300 0.123 0.000 0.995 159 D CA 1.729 55.819 54.000 0.151 0.000 0.846 159 D CB -0.642 40.204 40.800 0.076 0.000 0.941 159 D HN 0.195 nan 8.370 nan 0.000 0.456 160 A N -0.328 122.560 122.820 0.113 0.000 2.070 160 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 160 A C 1.500 178.960 177.584 -0.206 0.000 1.159 160 A CA 0.991 52.996 52.037 -0.054 0.000 0.656 160 A CB -0.690 18.248 19.000 -0.104 0.000 0.800 160 A HN 0.312 nan 8.150 nan 0.000 0.453 161 Y N -1.648 118.722 120.300 0.116 0.000 2.457 161 Y HA 0.154 4.703 4.550 -0.002 0.000 0.263 161 Y C 2.092 178.017 175.900 0.042 0.000 1.164 161 Y CA 0.424 58.577 58.100 0.087 0.000 1.274 161 Y CB 0.384 38.918 38.460 0.124 0.000 1.097 161 Y HN 0.051 nan 8.280 nan 0.000 0.523 162 K N 0.790 121.275 120.400 0.141 0.000 2.031 162 K HA -0.074 4.245 4.320 -0.002 0.000 0.205 162 K C 1.560 178.184 176.600 0.039 0.000 1.049 162 K CA 1.070 57.406 56.287 0.082 0.000 0.939 162 K CB -0.455 32.087 32.500 0.071 0.000 0.717 162 K HN 0.240 nan 8.250 nan 0.000 0.438 163 N N 0.541 119.252 118.700 0.018 0.000 2.007 163 N HA -0.166 4.572 4.740 -0.002 0.000 0.197 163 N C 0.662 176.168 175.510 -0.006 0.000 1.050 163 N CA 0.878 53.925 53.050 -0.005 0.000 0.856 163 N CB -0.525 37.946 38.487 -0.026 0.000 1.050 163 N HN 0.003 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.214 121.223 -0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 164 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502