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 211l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGATG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.739 176.300 -0.935 0.000 1.140 1 M CA 0.000 54.764 55.300 -0.893 0.000 0.988 1 M CB 0.000 31.739 32.600 -1.436 0.000 1.302 2 N N 2.213 120.453 118.700 -0.768 0.000 3.039 2 N HA 0.484 5.223 4.740 -0.001 0.000 0.257 2 N C -0.119 175.224 175.510 -0.277 0.000 1.497 2 N CA -0.714 52.116 53.050 -0.368 0.000 0.861 2 N CB 0.261 38.703 38.487 -0.075 0.000 1.479 2 N HN 0.576 nan 8.380 nan 0.000 0.547 3 I N -0.334 120.194 120.570 -0.070 0.000 2.264 3 I HA -0.019 4.150 4.170 -0.001 0.000 0.248 3 I C 1.144 177.117 176.117 -0.240 0.000 1.111 3 I CA 1.436 62.639 61.300 -0.162 0.000 1.382 3 I CB -0.535 37.324 38.000 -0.236 0.000 1.060 3 I HN 0.599 nan 8.210 nan 0.000 0.418 4 F N 0.902 120.779 119.950 -0.121 0.000 2.113 4 F HA -0.160 4.367 4.527 -0.001 0.000 0.297 4 F C 2.526 178.372 175.800 0.076 0.000 1.103 4 F CA 1.835 59.819 58.000 -0.027 0.000 1.248 4 F CB -0.776 38.187 39.000 -0.062 0.000 0.999 4 F HN 0.089 nan 8.300 nan 0.000 0.475 5 E N -0.070 120.200 120.200 0.117 0.000 2.077 5 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 5 E C 2.206 178.752 176.600 -0.091 0.000 0.989 5 E CA 1.432 57.823 56.400 -0.015 0.000 0.800 5 E CB -0.290 29.319 29.700 -0.152 0.000 0.746 5 E HN 0.416 nan 8.360 nan 0.000 0.452 6 M N 0.639 120.104 119.600 -0.225 0.000 2.067 6 M HA -0.202 4.278 4.480 -0.001 0.000 0.260 6 M C 2.101 178.325 176.300 -0.128 0.000 1.069 6 M CA 1.584 56.677 55.300 -0.345 0.000 1.117 6 M CB -0.019 32.325 32.600 -0.427 0.000 1.334 6 M HN 0.117 nan 8.290 nan 0.000 0.407 7 L N -0.285 120.887 121.223 -0.085 0.000 2.141 7 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 7 L C 2.599 179.429 176.870 -0.068 0.000 1.094 7 L CA 0.952 55.743 54.840 -0.081 0.000 0.763 7 L CB -0.574 41.368 42.059 -0.195 0.000 0.908 7 L HN 0.346 nan 8.230 nan 0.000 0.437 8 R N 0.840 121.325 120.500 -0.026 0.000 2.120 8 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 8 R C 1.995 178.265 176.300 -0.049 0.000 1.123 8 R CA 1.522 57.549 56.100 -0.122 0.000 0.975 8 R CB -0.440 29.832 30.300 -0.048 0.000 0.866 8 R HN 0.265 nan 8.270 nan 0.000 0.446 9 I N 0.457 121.038 120.570 0.018 0.000 2.202 9 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 9 I C 1.524 177.692 176.117 0.085 0.000 1.091 9 I CA 1.593 62.937 61.300 0.073 0.000 1.368 9 I CB -0.295 37.813 38.000 0.179 0.000 1.058 9 I HN 0.194 nan 8.210 nan 0.000 0.410 10 D N 0.393 120.869 120.400 0.127 0.000 2.144 10 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 10 D C 2.059 178.410 176.300 0.085 0.000 0.978 10 D CA 1.114 55.192 54.000 0.130 0.000 0.833 10 D CB -0.063 40.849 40.800 0.186 0.000 0.961 10 D HN 0.367 nan 8.370 nan 0.000 0.470 11 E N -0.047 120.180 120.200 0.045 0.000 2.307 11 E HA 0.215 4.565 4.350 -0.001 0.000 0.195 11 E C 1.350 177.957 176.600 0.011 0.000 0.975 11 E CA 0.451 56.890 56.400 0.065 0.000 0.878 11 E CB 0.774 30.521 29.700 0.078 0.000 0.845 11 E HN 0.192 nan 8.360 nan 0.000 0.488 12 G N 1.609 110.384 108.800 -0.042 0.000 2.782 12 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.228 12 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.228 12 G C -0.940 173.902 174.900 -0.097 0.000 1.372 12 G CA -0.127 44.928 45.100 -0.075 0.000 0.862 12 G HN 0.186 nan 8.290 nan 0.000 0.547 13 L N -0.155 121.007 121.223 -0.103 0.000 2.482 13 L HA 0.853 5.192 4.340 -0.001 0.000 0.269 13 L C -0.153 176.666 176.870 -0.084 0.000 0.967 13 L CA -0.617 54.175 54.840 -0.079 0.000 0.851 13 L CB 1.645 43.661 42.059 -0.072 0.000 1.242 13 L HN 0.795 nan 8.230 nan 0.000 0.404 14 R N 5.418 125.890 120.500 -0.047 0.000 2.575 14 R HA 0.492 4.832 4.340 -0.001 0.000 0.293 14 R C 0.068 176.420 176.300 0.088 0.000 0.983 14 R CA -0.726 55.346 56.100 -0.046 0.000 0.887 14 R CB 1.968 32.111 30.300 -0.262 0.000 1.184 14 R HN 0.711 nan 8.270 nan 0.000 0.445 15 L N 1.315 122.575 121.223 0.062 0.000 2.567 15 L HA 0.140 4.479 4.340 -0.001 0.000 0.225 15 L C 0.472 177.397 176.870 0.092 0.000 1.119 15 L CA 0.500 55.384 54.840 0.072 0.000 0.871 15 L CB -0.118 41.964 42.059 0.038 0.000 1.036 15 L HN 0.365 nan 8.230 nan 0.000 0.459 16 K N 0.722 121.195 120.400 0.121 0.000 2.259 16 K HA 0.415 4.734 4.320 -0.001 0.000 0.249 16 K C -0.349 176.375 176.600 0.208 0.000 0.942 16 K CA -0.561 55.801 56.287 0.124 0.000 0.816 16 K CB 1.367 33.922 32.500 0.092 0.000 1.155 16 K HN -0.122 nan 8.250 nan 0.000 0.428 17 I N 5.136 125.796 120.570 0.150 0.000 2.845 17 I HA -0.046 4.123 4.170 -0.001 0.000 0.296 17 I C -0.181 176.096 176.117 0.266 0.000 1.216 17 I CA 0.679 62.070 61.300 0.152 0.000 1.438 17 I CB -0.151 37.877 38.000 0.047 0.000 1.342 17 I HN 0.675 nan 8.210 nan 0.000 0.577 18 Y N 4.722 125.125 120.300 0.172 0.000 2.669 18 Y HA 0.657 5.206 4.550 -0.001 0.000 0.335 18 Y C -1.135 174.867 175.900 0.169 0.000 1.116 18 Y CA -1.564 56.627 58.100 0.153 0.000 1.081 18 Y CB 0.918 39.432 38.460 0.090 0.000 1.297 18 Y HN 0.241 nan 8.280 nan 0.000 0.484 19 K N 1.908 122.414 120.400 0.178 0.000 2.159 19 K HA 0.229 4.548 4.320 -0.001 0.000 0.266 19 K C -0.996 175.658 176.600 0.089 0.000 0.975 19 K CA -0.826 55.444 56.287 -0.029 0.000 0.865 19 K CB 1.386 33.825 32.500 -0.102 0.000 1.087 19 K HN 0.866 nan 8.250 nan 0.000 0.446 20 D N 0.276 120.661 120.400 -0.024 0.000 2.398 20 D HA -0.069 4.570 4.640 -0.001 0.000 0.264 20 D C 1.178 177.493 176.300 0.026 0.000 1.263 20 D CA -0.190 53.864 54.000 0.090 0.000 1.037 20 D CB -0.027 40.821 40.800 0.079 0.000 1.101 20 D HN 0.563 nan 8.370 nan 0.000 0.551 21 T N -3.088 111.492 114.554 0.044 0.000 2.929 21 T HA -0.135 4.214 4.350 -0.001 0.000 0.271 21 T C 1.022 175.672 174.700 -0.083 0.000 1.085 21 T CA 0.904 63.003 62.100 -0.002 0.000 1.125 21 T CB -0.288 68.595 68.868 0.026 0.000 0.874 21 T HN 0.440 nan 8.240 nan 0.000 0.494 22 E N 0.978 121.075 120.200 -0.171 0.000 2.479 22 E HA 0.243 4.592 4.350 -0.001 0.000 0.193 22 E C 1.548 177.788 176.600 -0.600 0.000 1.049 22 E CA 0.470 56.642 56.400 -0.380 0.000 0.870 22 E CB 0.048 29.440 29.700 -0.514 0.000 0.944 22 E HN 0.736 nan 8.360 nan 0.000 0.492 23 G N 1.457 110.007 108.800 -0.416 0.000 2.137 23 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.237 23 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.237 23 G C -0.337 174.302 174.900 -0.434 0.000 1.002 23 G CA -0.019 44.858 45.100 -0.372 0.000 0.702 23 G HN 0.136 nan 8.290 nan 0.000 0.515 24 Y N -0.616 119.564 120.300 -0.199 0.000 2.352 24 Y HA 0.630 5.179 4.550 -0.001 0.000 0.326 24 Y C 0.737 176.479 175.900 -0.264 0.000 1.166 24 Y CA -2.010 55.951 58.100 -0.233 0.000 1.182 24 Y CB 0.525 38.914 38.460 -0.119 0.000 1.216 24 Y HN 0.165 nan 8.280 nan 0.000 0.474 25 Y N 1.227 121.578 120.300 0.086 0.000 2.465 25 Y HA 0.310 4.859 4.550 -0.001 0.000 0.331 25 Y C 0.615 176.429 175.900 -0.143 0.000 1.102 25 Y CA 0.091 58.159 58.100 -0.054 0.000 1.358 25 Y CB 0.336 38.784 38.460 -0.020 0.000 1.213 25 Y HN 0.499 nan 8.280 nan 0.000 0.525 26 T N 4.487 118.935 114.554 -0.177 0.000 2.864 26 T HA 0.711 5.060 4.350 -0.001 0.000 0.299 26 T C -1.274 173.176 174.700 -0.417 0.000 1.166 26 T CA -0.696 61.183 62.100 -0.368 0.000 1.007 26 T CB 2.084 70.547 68.868 -0.674 0.000 1.219 26 T HN 0.522 nan 8.240 nan 0.000 0.506 27 I N -0.517 120.004 120.570 -0.082 0.000 3.181 27 I HA 0.594 4.763 4.170 -0.001 0.000 0.311 27 I C 0.532 176.840 176.117 0.319 0.000 1.287 27 I CA 0.330 61.738 61.300 0.180 0.000 0.958 27 I CB 1.637 39.724 38.000 0.145 0.000 1.294 27 I HN 0.922 nan 8.210 nan 0.000 0.467 28 G N 3.947 112.929 108.800 0.304 0.000 2.550 28 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.277 28 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.277 28 G C -0.153 174.859 174.900 0.187 0.000 1.190 28 G CA 0.291 45.509 45.100 0.197 0.000 0.971 28 G HN 0.750 nan 8.290 nan 0.000 0.559 29 I N 2.717 123.353 120.570 0.111 0.000 2.243 29 I HA 0.463 4.632 4.170 -0.001 0.000 0.289 29 I C 1.439 177.694 176.117 0.231 0.000 1.140 29 I CA 0.863 62.154 61.300 -0.015 0.000 1.289 29 I CB 0.147 37.824 38.000 -0.538 0.000 1.498 29 I HN 1.790 nan 8.210 nan 0.000 0.561 30 G N 2.966 111.967 108.800 0.334 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G C 0.168 175.229 174.900 0.268 0.000 1.025 30 G CA 0.043 45.372 45.100 0.381 0.000 0.769 30 G HN 0.750 nan 8.290 nan 0.000 0.507 31 H N -0.368 118.795 119.070 0.155 0.000 2.846 31 H HA 0.525 5.081 4.556 -0.001 0.000 0.278 31 H C 0.678 175.999 175.328 -0.012 0.000 1.117 31 H CA -0.797 55.284 56.048 0.055 0.000 1.406 31 H CB 0.448 30.264 29.762 0.091 0.000 1.445 31 H HN 0.380 nan 8.280 nan 0.000 0.469 32 L N 5.625 126.587 121.223 -0.434 0.000 2.455 32 L HA 0.068 4.408 4.340 -0.001 0.000 0.272 32 L C -0.164 176.516 176.870 -0.317 0.000 1.174 32 L CA 0.463 55.126 54.840 -0.295 0.000 0.869 32 L CB 0.303 42.216 42.059 -0.243 0.000 1.130 32 L HN 0.873 nan 8.230 nan 0.000 0.474 33 L N 2.993 124.152 121.223 -0.106 0.000 2.269 33 L HA 0.256 4.595 4.340 -0.001 0.000 0.200 33 L C 0.736 177.583 176.870 -0.039 0.000 1.069 33 L CA 0.662 55.488 54.840 -0.023 0.000 0.804 33 L CB 0.057 42.150 42.059 0.057 0.000 0.987 33 L HN 0.789 nan 8.230 nan 0.000 0.468 34 T N -1.844 112.694 114.554 -0.026 0.000 2.893 34 T HA 0.191 4.540 4.350 -0.001 0.000 0.337 34 T C -0.295 174.339 174.700 -0.109 0.000 1.587 34 T CA -0.630 61.441 62.100 -0.049 0.000 1.066 34 T CB 1.584 70.468 68.868 0.027 0.000 1.414 34 T HN -0.034 nan 8.240 nan 0.000 0.488 35 K N 1.079 121.328 120.400 -0.252 0.000 2.393 35 K HA 0.172 4.492 4.320 -0.001 0.000 0.193 35 K C 0.954 177.509 176.600 -0.074 0.000 1.026 35 K CA -0.043 55.959 56.287 -0.474 0.000 1.064 35 K CB 0.331 32.451 32.500 -0.633 0.000 0.833 35 K HN 0.483 nan 8.250 nan 0.000 0.521 36 S N 2.055 117.762 115.700 0.012 0.000 2.562 36 S HA 0.095 4.564 4.470 -0.001 0.000 0.281 36 S C -1.774 172.941 174.600 0.193 0.000 1.333 36 S CA -1.299 56.953 58.200 0.087 0.000 1.052 36 S CB 0.726 63.965 63.200 0.064 0.000 0.884 36 S HN -0.021 nan 8.310 nan 0.000 0.506 37 P HA 0.105 nan 4.420 nan 0.000 0.245 37 P C -0.072 177.398 177.300 0.283 0.000 1.212 37 P CA 0.133 63.343 63.100 0.183 0.000 0.774 37 P CB -0.052 31.710 31.700 0.103 0.000 0.999 38 S N 0.542 116.387 115.700 0.241 0.000 2.422 38 S HA 0.223 4.692 4.470 -0.001 0.000 0.298 38 S C 0.990 175.604 174.600 0.024 0.000 1.118 38 S CA -0.696 57.588 58.200 0.140 0.000 1.083 38 S CB 0.216 63.453 63.200 0.061 0.000 0.971 38 S HN -0.127 nan 8.310 nan 0.000 0.478 39 L N 6.097 127.267 121.223 -0.088 0.000 2.131 39 L HA 0.016 4.355 4.340 -0.001 0.000 0.210 39 L C 1.821 178.526 176.870 -0.275 0.000 1.092 39 L CA 1.789 56.362 54.840 -0.444 0.000 0.759 39 L CB -0.563 41.317 42.059 -0.298 0.000 0.903 39 L HN 0.665 nan 8.230 nan 0.000 0.435 40 N N 0.032 118.656 118.700 -0.127 0.000 2.216 40 N HA -0.091 4.648 4.740 -0.001 0.000 0.183 40 N C 1.843 177.307 175.510 -0.077 0.000 1.017 40 N CA 1.332 54.331 53.050 -0.086 0.000 0.861 40 N CB -0.278 38.183 38.487 -0.044 0.000 0.986 40 N HN 0.501 nan 8.380 nan 0.000 0.428 41 A N 1.358 124.142 122.820 -0.060 0.000 1.902 41 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 41 A C 2.408 179.957 177.584 -0.058 0.000 1.181 41 A CA 1.912 53.927 52.037 -0.037 0.000 0.623 41 A CB -0.753 18.246 19.000 -0.002 0.000 0.818 41 A HN 0.315 nan 8.150 nan 0.000 0.443 42 A N -0.340 122.406 122.820 -0.123 0.000 1.902 42 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 42 A C 2.097 179.614 177.584 -0.112 0.000 1.181 42 A CA 1.899 53.853 52.037 -0.138 0.000 0.623 42 A CB -0.413 18.377 19.000 -0.350 0.000 0.818 42 A HN 0.534 nan 8.150 nan 0.000 0.443 43 K N -0.255 120.064 120.400 -0.135 0.000 2.147 43 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 43 K C 2.450 179.021 176.600 -0.047 0.000 1.049 43 K CA 1.346 57.582 56.287 -0.085 0.000 0.936 43 K CB -0.158 32.292 32.500 -0.082 0.000 0.722 43 K HN 0.515 nan 8.250 nan 0.000 0.446 44 S N 0.945 116.620 115.700 -0.043 0.000 2.355 44 S HA -0.147 4.322 4.470 -0.001 0.000 0.222 44 S C 1.812 176.404 174.600 -0.013 0.000 1.031 44 S CA 1.081 59.266 58.200 -0.024 0.000 0.993 44 S CB -0.106 63.081 63.200 -0.022 0.000 0.859 44 S HN 0.172 nan 8.310 nan 0.000 0.453 45 E N 0.900 121.094 120.200 -0.010 0.000 2.110 45 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 45 E C 2.063 178.678 176.600 0.024 0.000 0.988 45 E CA 0.897 57.303 56.400 0.010 0.000 0.804 45 E CB -0.610 29.099 29.700 0.015 0.000 0.745 45 E HN 0.511 nan 8.360 nan 0.000 0.458 46 L N 1.797 123.028 121.223 0.012 0.000 2.027 46 L HA -0.150 4.190 4.340 -0.001 0.000 0.206 46 L C 1.513 178.384 176.870 0.002 0.000 1.074 46 L CA 1.896 56.746 54.840 0.016 0.000 0.745 46 L CB -0.477 41.586 42.059 0.005 0.000 0.898 46 L HN -0.107 nan 8.230 nan 0.000 0.433 47 D N -0.317 120.080 120.400 -0.005 0.000 2.144 47 D HA -0.227 4.413 4.640 -0.001 0.000 0.199 47 D C 2.115 178.413 176.300 -0.004 0.000 0.984 47 D CA 1.378 55.374 54.000 -0.006 0.000 0.834 47 D CB -0.067 40.727 40.800 -0.009 0.000 0.955 47 D HN 0.416 nan 8.370 nan 0.000 0.465 48 K N 0.682 121.082 120.400 -0.000 0.000 2.057 48 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 48 K C 1.960 178.562 176.600 0.003 0.000 1.049 48 K CA 1.287 57.576 56.287 0.002 0.000 0.931 48 K CB -0.010 32.494 32.500 0.006 0.000 0.714 48 K HN 0.024 nan 8.250 nan 0.000 0.440 49 A N 0.955 123.779 122.820 0.005 0.000 1.930 49 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 49 A C 1.945 179.511 177.584 -0.031 0.000 1.175 49 A CA 1.109 53.141 52.037 -0.010 0.000 0.627 49 A CB -0.298 18.692 19.000 -0.017 0.000 0.815 49 A HN 0.298 nan 8.150 nan 0.000 0.443 50 I N -1.322 119.232 120.570 -0.026 0.000 2.852 50 I HA 0.094 4.263 4.170 -0.001 0.000 0.264 50 I C 1.809 177.918 176.117 -0.013 0.000 1.179 50 I CA 1.336 62.622 61.300 -0.023 0.000 1.480 50 I CB -1.507 36.482 38.000 -0.018 0.000 1.111 50 I HN 0.527 nan 8.210 nan 0.000 0.441 51 G N 2.729 111.523 108.800 -0.009 0.000 2.149 51 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.235 51 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.235 51 G C 0.367 175.264 174.900 -0.005 0.000 1.018 51 G CA 0.451 45.547 45.100 -0.006 0.000 0.728 51 G HN 0.603 nan 8.290 nan 0.000 0.508 52 R N -1.883 118.614 120.500 -0.005 0.000 2.733 52 R HA 0.494 4.834 4.340 -0.001 0.000 0.272 52 R C -1.155 175.142 176.300 -0.005 0.000 1.029 52 R CA -0.925 55.172 56.100 -0.004 0.000 0.888 52 R CB 0.244 30.542 30.300 -0.003 0.000 1.251 52 R HN 0.027 nan 8.270 nan 0.000 0.464 53 N N 0.641 119.338 118.700 -0.004 0.000 2.415 53 N HA 0.044 4.783 4.740 -0.001 0.000 0.250 53 N C 0.689 176.196 175.510 -0.005 0.000 1.127 53 N CA 0.288 53.335 53.050 -0.005 0.000 0.945 53 N CB 1.252 39.736 38.487 -0.005 0.000 1.196 53 N HN 0.665 nan 8.380 nan 0.000 0.499 54 T N 0.192 114.743 114.554 -0.005 0.000 3.044 54 T HA 0.047 4.397 4.350 -0.001 0.000 0.255 54 T C 0.924 175.622 174.700 -0.003 0.000 1.073 54 T CA 0.099 62.197 62.100 -0.002 0.000 1.125 54 T CB -0.099 68.769 68.868 -0.001 0.000 0.908 54 T HN 0.527 nan 8.240 nan 0.000 0.480 55 N N 0.846 119.541 118.700 -0.008 0.000 2.741 55 N HA -0.156 4.583 4.740 -0.001 0.000 0.250 55 N C 0.936 176.442 175.510 -0.008 0.000 1.115 55 N CA 1.492 54.537 53.050 -0.009 0.000 0.724 55 N CB -1.550 36.934 38.487 -0.004 0.000 1.090 55 N HN 1.159 nan 8.380 nan 0.000 0.558 56 G N -3.060 105.734 108.800 -0.009 0.000 2.159 56 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.256 56 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.256 56 G C -0.119 174.793 174.900 0.021 0.000 0.977 56 G CA 0.357 45.455 45.100 -0.003 0.000 0.652 56 G HN 0.863 nan 8.290 nan 0.000 0.531 57 V N 1.888 121.814 119.914 0.019 0.000 2.709 57 V HA 0.788 4.907 4.120 -0.001 0.000 0.308 57 V C 0.446 176.554 176.094 0.024 0.000 1.062 57 V CA -0.398 61.919 62.300 0.028 0.000 0.901 57 V CB 1.909 33.745 31.823 0.023 0.000 1.003 57 V HN 0.729 nan 8.190 nan 0.000 0.425 58 I N 1.036 121.625 120.570 0.031 0.000 3.206 58 I HA 0.901 5.070 4.170 -0.001 0.000 0.313 58 I C 0.192 176.323 176.117 0.024 0.000 1.103 58 I CA -0.623 60.691 61.300 0.024 0.000 0.985 58 I CB 2.551 40.566 38.000 0.025 0.000 1.240 58 I HN 0.651 nan 8.210 nan 0.000 0.464 59 T N -1.293 113.272 114.554 0.019 0.000 2.897 59 T HA 0.326 4.675 4.350 -0.001 0.000 0.278 59 T C 0.730 175.442 174.700 0.021 0.000 0.981 59 T CA -0.565 61.545 62.100 0.017 0.000 0.973 59 T CB 1.859 70.734 68.868 0.012 0.000 1.092 59 T HN 0.876 nan 8.240 nan 0.000 0.543 60 K N -0.053 120.357 120.400 0.018 0.000 2.057 60 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 60 K C 1.442 178.059 176.600 0.027 0.000 1.049 60 K CA 1.662 57.961 56.287 0.020 0.000 0.931 60 K CB -0.328 32.179 32.500 0.012 0.000 0.714 60 K HN 0.585 nan 8.250 nan 0.000 0.440 61 D N 0.849 121.262 120.400 0.021 0.000 2.097 61 D HA -0.152 4.488 4.640 -0.001 0.000 0.195 61 D C 1.711 178.029 176.300 0.030 0.000 0.989 61 D CA 1.221 55.234 54.000 0.023 0.000 0.827 61 D CB -0.050 40.758 40.800 0.013 0.000 0.966 61 D HN 0.337 nan 8.370 nan 0.000 0.456 62 E N 0.307 120.521 120.200 0.024 0.000 2.077 62 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 62 E C 2.094 178.713 176.600 0.033 0.000 0.989 62 E CA 1.000 57.412 56.400 0.020 0.000 0.800 62 E CB -0.068 29.639 29.700 0.011 0.000 0.746 62 E HN 0.203 nan 8.360 nan 0.000 0.452 63 A N 1.365 124.212 122.820 0.045 0.000 1.883 63 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 63 A C 1.935 179.596 177.584 0.129 0.000 1.186 63 A CA 1.740 53.819 52.037 0.069 0.000 0.624 63 A CB -0.494 18.540 19.000 0.057 0.000 0.822 63 A HN 0.185 nan 8.150 nan 0.000 0.444 64 E N -0.790 119.487 120.200 0.129 0.000 2.150 64 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 64 E C 2.079 178.801 176.600 0.204 0.000 0.985 64 E CA 1.357 57.881 56.400 0.207 0.000 0.814 64 E CB -0.079 29.702 29.700 0.135 0.000 0.752 64 E HN 0.663 nan 8.360 nan 0.000 0.466 65 K N 0.917 121.386 120.400 0.114 0.000 2.026 65 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 65 K C 2.027 178.689 176.600 0.103 0.000 1.048 65 K CA 0.918 57.255 56.287 0.084 0.000 0.929 65 K CB -0.043 32.480 32.500 0.038 0.000 0.713 65 K HN 0.040 nan 8.250 nan 0.000 0.439 66 L N 0.169 121.439 121.223 0.078 0.000 2.079 66 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 66 L C 2.391 179.413 176.870 0.253 0.000 1.081 66 L CA 1.001 55.864 54.840 0.039 0.000 0.752 66 L CB -0.533 41.425 42.059 -0.168 0.000 0.896 66 L HN 0.231 nan 8.230 nan 0.000 0.433 67 F N 1.339 121.383 119.950 0.156 0.000 2.102 67 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 67 F C 2.467 178.454 175.800 0.313 0.000 1.105 67 F CA 1.474 59.639 58.000 0.274 0.000 1.239 67 F CB -0.555 38.593 39.000 0.246 0.000 0.991 67 F HN 0.115 nan 8.300 nan 0.000 0.474 68 N N 0.421 119.256 118.700 0.224 0.000 2.120 68 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 68 N C 1.864 177.447 175.510 0.121 0.000 1.024 68 N CA 1.601 54.743 53.050 0.153 0.000 0.852 68 N CB -0.468 38.080 38.487 0.101 0.000 1.003 68 N HN 0.519 nan 8.380 nan 0.000 0.424 69 Q N 0.457 120.331 119.800 0.124 0.000 2.084 69 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 69 Q C 1.182 177.249 176.000 0.112 0.000 0.978 69 Q CA 1.166 57.027 55.803 0.098 0.000 0.844 69 Q CB -0.007 28.781 28.738 0.083 0.000 0.898 69 Q HN 0.311 nan 8.270 nan 0.000 0.426 70 D N -0.199 120.314 120.400 0.189 0.000 2.144 70 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 70 D C 1.933 178.365 176.300 0.219 0.000 0.984 70 D CA 0.852 54.980 54.000 0.213 0.000 0.834 70 D CB -0.084 40.924 40.800 0.346 0.000 0.955 70 D HN 0.055 nan 8.370 nan 0.000 0.465 71 V N 0.934 120.922 119.914 0.122 0.000 2.358 71 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 71 V C 2.031 178.100 176.094 -0.041 0.000 1.047 71 V CA 1.600 63.855 62.300 -0.075 0.000 1.035 71 V CB -0.404 31.058 31.823 -0.603 0.000 0.658 71 V HN 0.041 nan 8.190 nan 0.000 0.452 72 D N 0.270 120.670 120.400 0.001 0.000 2.104 72 D HA -0.148 4.491 4.640 -0.001 0.000 0.194 72 D C 2.197 178.495 176.300 -0.003 0.000 0.994 72 D CA 1.665 55.669 54.000 0.007 0.000 0.830 72 D CB -0.254 40.563 40.800 0.028 0.000 0.959 72 D HN 0.370 nan 8.370 nan 0.000 0.452 73 A N 0.508 123.336 122.820 0.013 0.000 1.908 73 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 73 A C 2.316 179.887 177.584 -0.022 0.000 1.181 73 A CA 2.451 54.486 52.037 -0.004 0.000 0.627 73 A CB -0.996 18.004 19.000 0.001 0.000 0.818 73 A HN 0.276 nan 8.150 nan 0.000 0.445 74 A N -0.518 122.304 122.820 0.002 0.000 1.908 74 A HA -0.032 4.287 4.320 -0.001 0.000 0.218 74 A C 2.230 179.779 177.584 -0.058 0.000 1.181 74 A CA 1.954 53.991 52.037 -0.001 0.000 0.627 74 A CB -0.991 18.068 19.000 0.098 0.000 0.818 74 A HN 0.474 nan 8.150 nan 0.000 0.445 75 V N -0.175 119.694 119.914 -0.075 0.000 2.358 75 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 75 V C 2.568 178.560 176.094 -0.170 0.000 1.047 75 V CA 2.173 64.381 62.300 -0.154 0.000 1.035 75 V CB -0.891 30.860 31.823 -0.121 0.000 0.658 75 V HN 0.507 nan 8.190 nan 0.000 0.452 76 R N 0.388 120.828 120.500 -0.100 0.000 2.092 76 R HA -0.070 4.269 4.340 -0.001 0.000 0.231 76 R C 2.500 178.747 176.300 -0.090 0.000 1.119 76 R CA 1.349 57.398 56.100 -0.086 0.000 0.970 76 R CB -0.776 29.495 30.300 -0.049 0.000 0.864 76 R HN 0.595 nan 8.270 nan 0.000 0.440 77 G N 1.156 109.905 108.800 -0.084 0.000 2.418 77 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 77 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 77 G C 1.418 176.261 174.900 -0.095 0.000 1.158 77 G CA 0.664 45.718 45.100 -0.076 0.000 0.771 77 G HN 0.165 nan 8.290 nan 0.000 0.545 78 I N 0.461 120.946 120.570 -0.142 0.000 2.202 78 I HA -0.101 4.068 4.170 -0.001 0.000 0.242 78 I C 2.587 178.597 176.117 -0.177 0.000 1.091 78 I CA 0.685 61.879 61.300 -0.177 0.000 1.368 78 I CB -0.224 37.596 38.000 -0.300 0.000 1.058 78 I HN 0.097 nan 8.210 nan 0.000 0.410 79 L N 0.111 121.208 121.223 -0.210 0.000 2.265 79 L HA -0.134 4.205 4.340 -0.001 0.000 0.215 79 L C 2.437 179.262 176.870 -0.075 0.000 1.117 79 L CA 1.106 55.859 54.840 -0.145 0.000 0.782 79 L CB -0.535 41.445 42.059 -0.132 0.000 0.914 79 L HN 0.194 nan 8.230 nan 0.000 0.441 80 R N -0.500 119.958 120.500 -0.069 0.000 2.280 80 R HA 0.059 4.398 4.340 -0.001 0.000 0.195 80 R C 0.650 176.930 176.300 -0.034 0.000 0.935 80 R CA -0.100 55.974 56.100 -0.043 0.000 1.033 80 R CB 0.030 30.306 30.300 -0.041 0.000 0.964 80 R HN 0.252 nan 8.270 nan 0.000 0.489 81 N N 0.608 119.284 118.700 -0.039 0.000 2.422 81 N HA 0.089 4.828 4.740 -0.001 0.000 0.266 81 N C 0.435 175.937 175.510 -0.013 0.000 1.007 81 N CA 0.076 53.110 53.050 -0.026 0.000 0.941 81 N CB 1.762 40.231 38.487 -0.031 0.000 1.115 81 N HN 0.003 nan 8.380 nan 0.000 0.492 82 A N 4.287 127.103 122.820 -0.006 0.000 2.024 82 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 82 A C 1.894 179.484 177.584 0.009 0.000 1.164 82 A CA 1.488 53.526 52.037 0.002 0.000 0.643 82 A CB 0.003 19.004 19.000 0.002 0.000 0.806 82 A HN 0.717 nan 8.150 nan 0.000 0.451 83 K N -0.798 119.607 120.400 0.008 0.000 2.211 83 K HA 0.296 4.615 4.320 -0.001 0.000 0.201 83 K C 1.662 178.275 176.600 0.023 0.000 1.052 83 K CA 0.489 56.785 56.287 0.015 0.000 0.973 83 K CB -0.091 32.418 32.500 0.014 0.000 0.766 83 K HN 0.442 nan 8.250 nan 0.000 0.466 84 L N 0.434 121.667 121.223 0.017 0.000 2.162 84 L HA 0.006 4.345 4.340 -0.001 0.000 0.205 84 L C 2.336 179.246 176.870 0.066 0.000 1.086 84 L CA 0.787 55.647 54.840 0.032 0.000 0.778 84 L CB -0.260 41.800 42.059 0.002 0.000 0.928 84 L HN 0.116 nan 8.230 nan 0.000 0.446 85 K N 0.762 121.185 120.400 0.039 0.000 2.020 85 K HA -0.195 4.124 4.320 -0.001 0.000 0.212 85 K C -0.573 176.099 176.600 0.120 0.000 1.050 85 K CA 1.895 58.221 56.287 0.064 0.000 0.929 85 K CB -0.792 31.723 32.500 0.025 0.000 0.714 85 K HN 0.170 nan 8.250 nan 0.000 0.443 86 P HA -0.107 nan 4.420 nan 0.000 0.218 86 P C 1.397 178.750 177.300 0.088 0.000 1.149 86 P CA 0.921 64.065 63.100 0.074 0.000 0.817 86 P CB 0.033 31.760 31.700 0.045 0.000 0.785 87 V N -1.086 118.888 119.914 0.100 0.000 2.270 87 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 87 V C 2.437 178.617 176.094 0.142 0.000 1.043 87 V CA 1.647 64.009 62.300 0.103 0.000 1.014 87 V CB -1.553 30.323 31.823 0.090 0.000 0.645 87 V HN -0.008 nan 8.190 nan 0.000 0.447 88 Y N 1.599 121.929 120.300 0.051 0.000 2.128 88 Y HA -0.287 4.261 4.550 -0.003 0.000 0.284 88 Y C 2.342 178.273 175.900 0.052 0.000 1.154 88 Y CA 2.191 60.325 58.100 0.056 0.000 1.149 88 Y CB -0.330 38.151 38.460 0.036 0.000 0.976 88 Y HN 0.300 nan 8.280 nan 0.000 0.505 89 D N -0.835 119.673 120.400 0.181 0.000 2.218 89 D HA -0.150 4.489 4.640 -0.001 0.000 0.204 89 D C 2.385 178.694 176.300 0.015 0.000 0.976 89 D CA 1.471 55.522 54.000 0.084 0.000 0.853 89 D CB -0.387 40.481 40.800 0.114 0.000 0.939 89 D HN 0.500 nan 8.370 nan 0.000 0.481 90 S N -0.590 115.129 115.700 0.032 0.000 2.489 90 S HA -0.002 4.467 4.470 -0.001 0.000 0.228 90 S C 1.041 175.668 174.600 0.045 0.000 0.995 90 S CA -0.046 58.176 58.200 0.038 0.000 0.934 90 S CB -0.179 63.050 63.200 0.049 0.000 0.771 90 S HN 0.099 nan 8.310 nan 0.000 0.522 91 L N 2.412 123.633 121.223 -0.002 0.000 2.439 91 L HA 0.402 4.741 4.340 -0.001 0.000 0.261 91 L C 0.314 177.141 176.870 -0.071 0.000 1.153 91 L CA -0.846 53.997 54.840 0.005 0.000 0.808 91 L CB 0.465 42.506 42.059 -0.031 0.000 1.126 91 L HN 0.358 nan 8.230 nan 0.000 0.460 92 D N 0.240 120.601 120.400 -0.064 0.000 2.411 92 D HA 0.297 4.936 4.640 -0.001 0.000 0.251 92 D C 0.849 177.054 176.300 -0.157 0.000 1.201 92 D CA -0.127 53.813 54.000 -0.099 0.000 0.996 92 D CB 1.002 41.740 40.800 -0.103 0.000 1.101 92 D HN 0.534 nan 8.370 nan 0.000 0.504 93 A N 0.341 123.085 122.820 -0.127 0.000 1.908 93 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 93 A C 2.150 179.637 177.584 -0.163 0.000 1.181 93 A CA 1.532 53.501 52.037 -0.113 0.000 0.627 93 A CB -1.078 17.904 19.000 -0.031 0.000 0.818 93 A HN 0.441 nan 8.150 nan 0.000 0.445 94 V N -0.092 119.663 119.914 -0.265 0.000 2.295 94 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 94 V C 2.613 178.392 176.094 -0.525 0.000 1.049 94 V CA 2.259 64.234 62.300 -0.541 0.000 1.024 94 V CB -0.804 30.572 31.823 -0.745 0.000 0.648 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 R N -0.430 119.832 120.500 -0.396 0.000 2.115 95 R HA -0.080 4.260 4.340 -0.001 0.000 0.230 95 R C 2.517 178.688 176.300 -0.215 0.000 1.111 95 R CA 1.039 56.944 56.100 -0.326 0.000 0.976 95 R CB -0.319 29.876 30.300 -0.175 0.000 0.870 95 R HN 0.466 nan 8.270 nan 0.000 0.445 96 R N 0.374 120.749 120.500 -0.207 0.000 2.105 96 R HA -0.134 4.206 4.340 -0.001 0.000 0.239 96 R C 2.298 178.570 176.300 -0.046 0.000 1.135 96 R CA 1.540 57.524 56.100 -0.194 0.000 0.967 96 R CB -0.346 29.712 30.300 -0.404 0.000 0.861 96 R HN 0.210 nan 8.270 nan 0.000 0.442 97 A N 0.962 123.715 122.820 -0.111 0.000 1.933 97 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 97 A C 2.339 179.835 177.584 -0.146 0.000 1.175 97 A CA 1.620 53.622 52.037 -0.058 0.000 0.628 97 A CB -0.580 18.460 19.000 0.066 0.000 0.814 97 A HN 0.413 nan 8.150 nan 0.000 0.444 98 A N -0.593 122.011 122.820 -0.360 0.000 1.933 98 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 98 A C 2.118 179.524 177.584 -0.297 0.000 1.175 98 A CA 1.726 53.422 52.037 -0.569 0.000 0.628 98 A CB -0.542 17.544 19.000 -1.524 0.000 0.814 98 A HN 0.641 nan 8.150 nan 0.000 0.444 99 L N -0.220 120.978 121.223 -0.042 0.000 2.109 99 L HA -0.018 4.321 4.340 -0.001 0.000 0.207 99 L C 2.153 179.090 176.870 0.113 0.000 1.086 99 L CA 1.457 56.430 54.840 0.221 0.000 0.760 99 L CB -0.329 41.938 42.059 0.346 0.000 0.910 99 L HN 0.429 nan 8.230 nan 0.000 0.437 100 I N -0.450 120.176 120.570 0.093 0.000 2.315 100 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 100 I C 2.354 178.506 176.117 0.057 0.000 1.117 100 I CA 1.167 62.504 61.300 0.062 0.000 1.404 100 I CB -0.618 37.404 38.000 0.036 0.000 1.071 100 I HN 0.416 nan 8.210 nan 0.000 0.419 101 N N 1.495 120.207 118.700 0.020 0.000 2.043 101 N HA -0.204 4.536 4.740 -0.001 0.000 0.193 101 N C 1.982 177.559 175.510 0.111 0.000 1.037 101 N CA 1.852 54.932 53.050 0.051 0.000 0.851 101 N CB -0.124 38.388 38.487 0.042 0.000 1.027 101 N HN 0.266 nan 8.380 nan 0.000 0.422 102 M N 0.060 119.681 119.600 0.035 0.000 2.080 102 M HA -0.156 4.323 4.480 -0.001 0.000 0.260 102 M C 2.279 178.529 176.300 -0.082 0.000 1.068 102 M CA 1.244 56.480 55.300 -0.106 0.000 1.109 102 M CB -0.326 32.074 32.600 -0.332 0.000 1.342 102 M HN -0.048 nan 8.290 nan 0.000 0.405 103 V N -0.144 119.751 119.914 -0.031 0.000 2.407 103 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 103 V C 2.122 178.246 176.094 0.050 0.000 1.055 103 V CA 1.858 64.142 62.300 -0.025 0.000 1.049 103 V CB -0.763 31.048 31.823 -0.019 0.000 0.662 103 V HN 0.373 nan 8.190 nan 0.000 0.455 104 F N 0.640 120.572 119.950 -0.029 0.000 2.134 104 F HA -0.213 4.313 4.527 -0.002 0.000 0.299 104 F C 2.586 178.404 175.800 0.031 0.000 1.097 104 F CA 2.301 60.307 58.000 0.009 0.000 1.264 104 F CB -0.257 38.766 39.000 0.039 0.000 1.001 104 F HN 0.129 nan 8.300 nan 0.000 0.479 105 Q N -0.012 119.984 119.800 0.326 0.000 2.050 105 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 105 Q C 1.926 177.987 176.000 0.103 0.000 0.980 105 Q CA 1.785 57.742 55.803 0.256 0.000 0.840 105 Q CB -0.190 28.723 28.738 0.291 0.000 0.898 105 Q HN 0.462 nan 8.270 nan 0.000 0.424 106 M N -0.434 119.180 119.600 0.023 0.000 2.628 106 M HA 0.111 4.591 4.480 -0.001 0.000 0.232 106 M C 0.867 177.143 176.300 -0.040 0.000 1.128 106 M CA 0.608 55.900 55.300 -0.013 0.000 1.040 106 M CB 0.273 32.820 32.600 -0.088 0.000 1.608 106 M HN 0.448 nan 8.290 nan 0.000 0.507 107 G N 1.016 109.770 108.800 -0.076 0.000 2.361 107 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.294 107 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.294 107 G C 0.795 175.623 174.900 -0.120 0.000 1.004 107 G CA 0.544 45.555 45.100 -0.149 0.000 0.870 107 G HN 0.618 nan 8.290 nan 0.000 0.510 108 A N -1.376 121.407 122.820 -0.061 0.000 1.993 108 A HA 0.346 4.666 4.320 -0.001 0.000 0.207 108 A C 2.402 179.957 177.584 -0.048 0.000 1.224 108 A CA 1.959 53.961 52.037 -0.059 0.000 0.749 108 A CB -0.378 18.590 19.000 -0.053 0.000 0.884 108 A HN 0.649 nan 8.150 nan 0.000 0.467 109 T N 0.607 115.141 114.554 -0.034 0.000 2.597 109 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 109 T C 2.029 176.730 174.700 0.002 0.000 1.053 109 T CA 1.902 63.994 62.100 -0.013 0.000 1.165 109 T CB -1.126 67.736 68.868 -0.011 0.000 0.863 109 T HN 0.564 nan 8.240 nan 0.000 0.427 110 G N 1.577 110.372 108.800 -0.007 0.000 2.631 110 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 110 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 110 G C 1.727 176.634 174.900 0.012 0.000 1.214 110 G CA 1.669 46.780 45.100 0.018 0.000 0.785 110 G HN 0.478 nan 8.290 nan 0.000 0.596 111 V N 1.642 121.466 119.914 -0.150 0.000 2.343 111 V HA -0.097 4.022 4.120 -0.001 0.000 0.247 111 V C 3.320 179.363 176.094 -0.085 0.000 1.051 111 V CA 1.957 64.075 62.300 -0.303 0.000 1.036 111 V CB -1.167 30.443 31.823 -0.356 0.000 0.654 111 V HN 0.529 nan 8.190 nan 0.000 0.451 112 A N 0.865 123.671 122.820 -0.022 0.000 2.139 112 A HA -0.104 4.216 4.320 -0.001 0.000 0.221 112 A C 2.336 179.967 177.584 0.078 0.000 1.159 112 A CA 1.784 53.834 52.037 0.021 0.000 0.662 112 A CB -1.050 17.955 19.000 0.008 0.000 0.796 112 A HN 0.564 nan 8.150 nan 0.000 0.463 113 G N -1.310 107.573 108.800 0.139 0.000 2.422 113 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.218 113 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.218 113 G C 0.569 175.590 174.900 0.201 0.000 1.140 113 G CA 0.222 45.421 45.100 0.165 0.000 0.775 113 G HN 0.390 nan 8.290 nan 0.000 0.545 114 F N 2.754 122.687 119.950 -0.028 0.000 2.575 114 F HA 0.161 4.686 4.527 -0.002 0.000 0.380 114 F C 2.107 177.888 175.800 -0.032 0.000 1.153 114 F CA -0.197 57.785 58.000 -0.029 0.000 1.360 114 F CB -0.966 38.002 39.000 -0.055 0.000 1.722 114 F HN -0.052 nan 8.300 nan 0.000 0.647 115 T N -0.322 114.292 114.554 0.100 0.000 2.607 115 T HA -0.256 4.093 4.350 -0.001 0.000 0.267 115 T C 2.068 176.785 174.700 0.028 0.000 1.049 115 T CA 1.837 63.967 62.100 0.050 0.000 1.162 115 T CB -0.093 68.787 68.868 0.021 0.000 0.863 115 T HN 0.379 nan 8.240 nan 0.000 0.424 116 N N 1.245 119.950 118.700 0.008 0.000 2.166 116 N HA -0.060 4.680 4.740 -0.001 0.000 0.186 116 N C 2.148 177.658 175.510 0.000 0.000 1.019 116 N CA 1.330 54.376 53.050 -0.007 0.000 0.856 116 N CB -0.476 37.997 38.487 -0.024 0.000 0.993 116 N HN 0.378 nan 8.380 nan 0.000 0.426 117 S N 1.502 117.222 115.700 0.033 0.000 2.383 117 S HA 0.047 4.516 4.470 -0.001 0.000 0.227 117 S C 2.218 176.809 174.600 -0.014 0.000 1.026 117 S CA 0.485 58.703 58.200 0.030 0.000 0.981 117 S CB -0.295 62.970 63.200 0.108 0.000 0.818 117 S HN 0.229 nan 8.310 nan 0.000 0.472 118 L N 1.298 122.530 121.223 0.014 0.000 2.017 118 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 118 L C 2.877 179.734 176.870 -0.021 0.000 1.073 118 L CA 1.522 56.357 54.840 -0.008 0.000 0.745 118 L CB -0.491 41.581 42.059 0.021 0.000 0.894 118 L HN 0.293 nan 8.230 nan 0.000 0.432 119 R N 0.329 120.817 120.500 -0.019 0.000 2.096 119 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 119 R C 2.281 178.542 176.300 -0.064 0.000 1.127 119 R CA 1.454 57.533 56.100 -0.034 0.000 0.968 119 R CB -0.138 30.146 30.300 -0.028 0.000 0.861 119 R HN 0.288 nan 8.270 nan 0.000 0.440 120 M N 0.383 119.942 119.600 -0.068 0.000 2.175 120 M HA -0.130 4.349 4.480 -0.001 0.000 0.264 120 M C 2.184 178.393 176.300 -0.152 0.000 1.063 120 M CA 1.428 56.665 55.300 -0.104 0.000 1.119 120 M CB -0.097 32.457 32.600 -0.076 0.000 1.377 120 M HN 0.183 nan 8.290 nan 0.000 0.415 121 L N -0.406 120.759 121.223 -0.097 0.000 2.046 121 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 121 L C 2.632 179.452 176.870 -0.084 0.000 1.077 121 L CA 1.402 56.217 54.840 -0.041 0.000 0.747 121 L CB -0.638 41.408 42.059 -0.021 0.000 0.896 121 L HN 0.398 nan 8.230 nan 0.000 0.432 122 Q N -0.202 119.560 119.800 -0.064 0.000 2.170 122 Q HA -0.232 4.107 4.340 -0.001 0.000 0.203 122 Q C 2.020 177.944 176.000 -0.128 0.000 0.976 122 Q CA 1.331 57.102 55.803 -0.054 0.000 0.858 122 Q CB 0.126 28.846 28.738 -0.029 0.000 0.907 122 Q HN 0.549 nan 8.270 nan 0.000 0.433 123 Q N -0.263 119.426 119.800 -0.184 0.000 2.451 123 Q HA -0.010 4.329 4.340 -0.001 0.000 0.206 123 Q C -0.316 175.452 176.000 -0.387 0.000 0.947 123 Q CA 0.310 55.981 55.803 -0.219 0.000 0.937 123 Q CB 0.439 29.069 28.738 -0.180 0.000 1.025 123 Q HN 0.222 nan 8.270 nan 0.000 0.511 124 K N 0.060 120.058 120.400 -0.670 0.000 3.192 124 K HA -0.183 4.136 4.320 -0.001 0.000 0.278 124 K C -0.647 175.103 176.600 -1.416 0.000 1.164 124 K CA 0.515 55.932 56.287 -1.450 0.000 0.816 124 K CB -1.344 30.611 32.500 -0.907 0.000 1.256 124 K HN 0.205 nan 8.250 nan 0.000 0.497 125 R N 0.376 120.384 120.500 -0.819 0.000 3.171 125 R HA 0.118 4.458 4.340 -0.001 0.000 0.241 125 R C 0.704 176.852 176.300 -0.253 0.000 1.421 125 R CA -0.348 55.481 56.100 -0.453 0.000 1.444 125 R CB -0.233 29.921 30.300 -0.242 0.000 1.247 125 R HN 0.271 nan 8.270 nan 0.000 0.636 126 W N 0.656 121.956 121.300 -0.001 0.000 2.335 126 W HA -0.175 4.485 4.660 0.000 0.000 0.311 126 W C 1.216 177.746 176.519 0.018 0.000 1.213 126 W CA 0.408 57.761 57.345 0.014 0.000 1.274 126 W CB -0.052 29.428 29.460 0.033 0.000 1.148 126 W HN 0.364 nan 8.180 nan 0.000 0.498 127 D N 0.341 120.876 120.400 0.225 0.000 2.144 127 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 127 D C 1.849 178.197 176.300 0.081 0.000 0.984 127 D CA 1.540 55.620 54.000 0.135 0.000 0.834 127 D CB -0.518 40.338 40.800 0.094 0.000 0.955 127 D HN 0.337 nan 8.370 nan 0.000 0.465 128 E N 0.709 120.935 120.200 0.044 0.000 2.072 128 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 128 E C 2.116 178.729 176.600 0.022 0.000 0.985 128 E CA 1.004 57.411 56.400 0.013 0.000 0.801 128 E CB -0.103 29.583 29.700 -0.023 0.000 0.750 128 E HN 0.200 nan 8.360 nan 0.000 0.452 129 A N 1.798 124.641 122.820 0.038 0.000 1.902 129 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 129 A C 2.449 180.076 177.584 0.073 0.000 1.181 129 A CA 1.650 53.709 52.037 0.037 0.000 0.623 129 A CB -0.656 18.368 19.000 0.040 0.000 0.818 129 A HN 0.288 nan 8.150 nan 0.000 0.443 130 A N -0.607 122.282 122.820 0.114 0.000 1.902 130 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 130 A C 2.242 179.865 177.584 0.064 0.000 1.181 130 A CA 1.826 53.941 52.037 0.131 0.000 0.623 130 A CB -0.908 18.180 19.000 0.147 0.000 0.818 130 A HN 0.378 nan 8.150 nan 0.000 0.443 131 V N 1.059 120.991 119.914 0.030 0.000 2.307 131 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 131 V C 2.531 178.610 176.094 -0.025 0.000 1.045 131 V CA 2.118 64.406 62.300 -0.019 0.000 1.024 131 V CB -0.895 30.919 31.823 -0.014 0.000 0.651 131 V HN 0.745 nan 8.190 nan 0.000 0.449 132 N N 0.262 118.966 118.700 0.005 0.000 2.120 132 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 132 N C 1.914 177.452 175.510 0.047 0.000 1.024 132 N CA 1.519 54.573 53.050 0.006 0.000 0.852 132 N CB -0.118 38.372 38.487 0.006 0.000 1.003 132 N HN 0.425 nan 8.380 nan 0.000 0.424 133 L N 0.843 122.143 121.223 0.129 0.000 2.079 133 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 133 L C 2.524 179.576 176.870 0.303 0.000 1.081 133 L CA 1.273 56.307 54.840 0.323 0.000 0.752 133 L CB -0.429 41.891 42.059 0.436 0.000 0.896 133 L HN 0.191 nan 8.230 nan 0.000 0.433 134 A N -0.340 122.482 122.820 0.003 0.000 2.067 134 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 134 A C 1.343 178.783 177.584 -0.240 0.000 1.158 134 A CA 0.823 52.606 52.037 -0.423 0.000 0.661 134 A CB -0.278 18.248 19.000 -0.789 0.000 0.801 134 A HN 0.292 nan 8.150 nan 0.000 0.452 135 K N 1.774 122.127 120.400 -0.077 0.000 2.480 135 K HA 0.233 4.553 4.320 -0.001 0.000 0.241 135 K C -0.550 176.060 176.600 0.016 0.000 1.261 135 K CA 0.268 56.535 56.287 -0.034 0.000 1.193 135 K CB -0.198 32.272 32.500 -0.049 0.000 1.598 135 K HN 0.492 nan 8.250 nan 0.000 0.278 136 S N -1.083 114.688 115.700 0.119 0.000 2.550 136 S HA 0.279 4.748 4.470 -0.001 0.000 0.270 136 S C 0.528 175.275 174.600 0.244 0.000 1.145 136 S CA -1.184 57.117 58.200 0.168 0.000 0.852 136 S CB 2.019 65.429 63.200 0.350 0.000 1.119 136 S HN 0.486 nan 8.310 nan 0.000 0.465 137 R N 0.003 120.631 120.500 0.213 0.000 2.096 137 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 137 R C 1.819 178.292 176.300 0.288 0.000 1.127 137 R CA 1.963 58.187 56.100 0.206 0.000 0.968 137 R CB -0.476 29.927 30.300 0.171 0.000 0.861 137 R HN 0.803 nan 8.270 nan 0.000 0.440 138 W N 0.710 122.137 121.300 0.211 0.000 2.302 138 W HA -0.322 4.338 4.660 0.000 0.000 0.320 138 W C 1.844 178.492 176.519 0.215 0.000 1.241 138 W CA 2.025 59.513 57.345 0.239 0.000 1.264 138 W CB -0.935 28.748 29.460 0.371 0.000 1.154 138 W HN 0.225 nan 8.180 nan 0.000 0.483 139 Y N 1.395 121.669 120.300 -0.044 0.000 2.314 139 Y HA -0.096 4.453 4.550 -0.001 0.000 0.293 139 Y C 2.012 177.813 175.900 -0.164 0.000 1.129 139 Y CA 2.432 60.337 58.100 -0.325 0.000 1.201 139 Y CB -0.778 37.607 38.460 -0.125 0.000 0.999 139 Y HN 0.019 nan 8.280 nan 0.000 0.541 140 N N -0.629 118.115 118.700 0.074 0.000 2.270 140 N HA -0.150 4.589 4.740 -0.001 0.000 0.181 140 N C 1.634 177.094 175.510 -0.083 0.000 1.016 140 N CA 1.202 54.252 53.050 -0.001 0.000 0.870 140 N CB -0.039 38.502 38.487 0.091 0.000 0.979 140 N HN 0.310 nan 8.380 nan 0.000 0.431 141 Q N -0.327 119.443 119.800 -0.051 0.000 2.096 141 Q HA 0.037 4.376 4.340 -0.001 0.000 0.197 141 Q C 0.654 176.593 176.000 -0.102 0.000 0.964 141 Q CA 1.177 56.953 55.803 -0.046 0.000 0.838 141 Q CB -0.257 28.497 28.738 0.026 0.000 0.906 141 Q HN 0.442 nan 8.270 nan 0.000 0.444 142 T N -1.581 112.871 114.554 -0.170 0.000 3.444 142 T HA 0.285 4.634 4.350 -0.001 0.000 0.265 142 T C -2.208 172.264 174.700 -0.379 0.000 1.537 142 T CA -1.605 60.375 62.100 -0.200 0.000 1.530 142 T CB 1.037 69.850 68.868 -0.091 0.000 0.958 142 T HN -0.082 nan 8.240 nan 0.000 0.684 143 P HA -0.104 nan 4.420 nan 0.000 0.216 143 P C 1.225 178.227 177.300 -0.498 0.000 1.150 143 P CA 1.111 63.775 63.100 -0.726 0.000 0.837 143 P CB 0.204 31.523 31.700 -0.635 0.000 0.786 144 N N -0.275 118.250 118.700 -0.291 0.000 2.142 144 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 144 N C 2.003 177.413 175.510 -0.167 0.000 1.023 144 N CA 0.880 53.813 53.050 -0.194 0.000 0.852 144 N CB -0.726 37.679 38.487 -0.135 0.000 0.998 144 N HN 0.190 nan 8.380 nan 0.000 0.424 145 R N 0.843 121.255 120.500 -0.147 0.000 2.075 145 R HA 0.023 4.363 4.340 -0.001 0.000 0.232 145 R C 1.990 178.241 176.300 -0.081 0.000 1.126 145 R CA 1.280 57.345 56.100 -0.060 0.000 0.963 145 R CB -0.191 30.126 30.300 0.028 0.000 0.858 145 R HN 0.154 nan 8.270 nan 0.000 0.435 146 A N 1.332 123.950 122.820 -0.336 0.000 1.908 146 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 146 A C 1.992 179.482 177.584 -0.157 0.000 1.181 146 A CA 1.611 53.288 52.037 -0.599 0.000 0.627 146 A CB -0.349 17.888 19.000 -1.271 0.000 0.818 146 A HN 0.342 nan 8.150 nan 0.000 0.445 147 K N -0.707 119.628 120.400 -0.109 0.000 2.097 147 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 147 K C 2.318 178.932 176.600 0.023 0.000 1.049 147 K CA 1.418 57.725 56.287 0.034 0.000 0.933 147 K CB -0.175 32.322 32.500 -0.004 0.000 0.717 147 K HN 0.415 nan 8.250 nan 0.000 0.442 148 R N 0.306 120.781 120.500 -0.042 0.000 2.075 148 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 148 R C 2.302 178.662 176.300 0.101 0.000 1.126 148 R CA 1.189 57.230 56.100 -0.099 0.000 0.963 148 R CB -0.334 29.739 30.300 -0.379 0.000 0.858 148 R HN 0.013 nan 8.270 nan 0.000 0.435 149 V N 1.320 121.360 119.914 0.210 0.000 2.358 149 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 149 V C 2.251 178.504 176.094 0.265 0.000 1.047 149 V CA 1.592 64.053 62.300 0.268 0.000 1.035 149 V CB -0.346 31.756 31.823 0.464 0.000 0.658 149 V HN 0.263 nan 8.190 nan 0.000 0.452 150 I N 0.078 120.875 120.570 0.379 0.000 2.226 150 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 150 I C 2.529 178.803 176.117 0.262 0.000 1.100 150 I CA 1.813 63.367 61.300 0.422 0.000 1.374 150 I CB -0.623 37.577 38.000 0.332 0.000 1.057 150 I HN 0.310 nan 8.210 nan 0.000 0.413 151 T N -0.026 114.618 114.554 0.149 0.000 2.788 151 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 151 T C 1.892 176.611 174.700 0.031 0.000 1.044 151 T CA 1.966 64.114 62.100 0.080 0.000 1.139 151 T CB -0.314 68.578 68.868 0.040 0.000 0.867 151 T HN 0.385 nan 8.240 nan 0.000 0.454 152 T N 1.590 116.147 114.554 0.004 0.000 2.746 152 T HA -0.033 4.316 4.350 -0.001 0.000 0.267 152 T C 1.540 176.108 174.700 -0.220 0.000 1.039 152 T CA 1.020 63.029 62.100 -0.153 0.000 1.142 152 T CB -0.445 68.303 68.868 -0.200 0.000 0.866 152 T HN 0.286 nan 8.240 nan 0.000 0.444 153 F N 1.132 121.031 119.950 -0.086 0.000 2.186 153 F HA 0.133 4.659 4.527 -0.000 0.000 0.299 153 F C 2.579 178.247 175.800 -0.221 0.000 1.090 153 F CA 0.561 58.477 58.000 -0.140 0.000 1.307 153 F CB -0.373 38.656 39.000 0.047 0.000 1.019 153 F HN -0.037 nan 8.300 nan 0.000 0.489 154 R N -0.098 120.477 120.500 0.125 0.000 2.075 154 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 154 R C 2.183 178.410 176.300 -0.122 0.000 1.126 154 R CA 2.013 58.159 56.100 0.077 0.000 0.963 154 R CB -0.377 29.995 30.300 0.120 0.000 0.858 154 R HN 0.414 nan 8.270 nan 0.000 0.435 155 T N -4.484 109.976 114.554 -0.156 0.000 3.040 155 T HA 0.161 4.510 4.350 -0.001 0.000 0.252 155 T C 1.338 175.857 174.700 -0.302 0.000 1.064 155 T CA 0.623 62.612 62.100 -0.184 0.000 1.110 155 T CB 0.577 69.384 68.868 -0.102 0.000 0.921 155 T HN 0.377 nan 8.240 nan 0.000 0.480 156 G N 1.805 110.364 108.800 -0.401 0.000 2.168 156 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.257 156 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.257 156 G C 0.274 174.941 174.900 -0.388 0.000 0.997 156 G CA 0.920 45.754 45.100 -0.444 0.000 0.708 156 G HN 1.244 nan 8.290 nan 0.000 0.520 157 T N -4.677 109.678 114.554 -0.332 0.000 2.910 157 T HA 0.589 4.939 4.350 -0.001 0.000 0.287 157 T C 0.370 174.885 174.700 -0.308 0.000 1.050 157 T CA -0.495 61.434 62.100 -0.284 0.000 1.011 157 T CB 1.387 70.195 68.868 -0.099 0.000 1.195 157 T HN 0.280 nan 8.240 nan 0.000 0.540 158 W N 0.171 121.475 121.300 0.006 0.000 3.325 158 W HA 0.261 4.921 4.660 -0.001 0.000 0.370 158 W C 0.841 177.424 176.519 0.106 0.000 1.169 158 W CA -0.575 56.810 57.345 0.067 0.000 1.874 158 W CB 0.093 29.573 29.460 0.034 0.000 1.076 158 W HN 0.725 nan 8.180 nan 0.000 0.684 159 D N 0.819 121.344 120.400 0.208 0.000 2.190 159 D HA -0.214 4.425 4.640 -0.001 0.000 0.200 159 D C 2.206 178.576 176.300 0.117 0.000 0.992 159 D CA 1.651 55.736 54.000 0.142 0.000 0.854 159 D CB -0.439 40.401 40.800 0.067 0.000 0.936 159 D HN 0.198 nan 8.370 nan 0.000 0.462 160 A N -0.745 122.139 122.820 0.106 0.000 2.119 160 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 160 A C 1.301 178.768 177.584 -0.195 0.000 1.153 160 A CA 0.759 52.758 52.037 -0.063 0.000 0.692 160 A CB -0.469 18.447 19.000 -0.140 0.000 0.799 160 A HN 0.284 nan 8.150 nan 0.000 0.458 161 Y N -0.565 119.804 120.300 0.115 0.000 2.467 161 Y HA 0.265 4.814 4.550 -0.001 0.000 0.250 161 Y C 1.005 176.936 175.900 0.052 0.000 1.155 161 Y CA 0.004 58.159 58.100 0.092 0.000 1.249 161 Y CB 0.401 38.943 38.460 0.137 0.000 1.146 161 Y HN 0.104 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.501 120.400 0.169 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.348 56.287 0.102 0.000 0.838 162 K CB 0.000 32.567 32.500 0.112 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543