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 2zs0_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcTSLNRLLV KRQWAEAYGE GTNRELLGNR IWEDLFANMP DARGLFSRVN DATA SEQUENCE GNDIDSSEFQ AHSLRVLGGL DMCVASLDDV PVLNALLARL NSQHDSRGIP DATA SEQUENCE AAGYPAFVAS AISAVRATVG ARSFDNDAWN ScMNQIVSGI SG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.270 176.300 -0.050 0.000 2.045 1 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 1 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 2 c N 5.218 123.781 118.600 -0.062 0.000 2.305 2 c HA 0.598 5.167 4.570 -0.002 0.000 0.378 2 c C 0.944 174.985 174.090 -0.083 0.000 1.047 2 c CA 0.120 56.397 56.329 -0.088 0.000 1.385 2 c CB -2.350 40.098 42.510 -0.103 0.000 1.825 2 c HN 0.484 nan 8.230 nan 0.000 0.508 3 T N 1.778 116.285 114.554 -0.078 0.000 2.788 3 T HA 0.152 4.501 4.350 -0.002 0.000 0.287 3 T C 1.423 176.078 174.700 -0.075 0.000 1.007 3 T CA 0.320 62.381 62.100 -0.066 0.000 1.005 3 T CB 1.109 69.943 68.868 -0.056 0.000 1.012 3 T HN 0.675 nan 8.240 nan 0.000 0.530 4 S N 0.081 115.745 115.700 -0.061 0.000 2.365 4 S HA -0.113 4.356 4.470 -0.002 0.000 0.225 4 S C 1.963 176.524 174.600 -0.065 0.000 1.039 4 S CA 1.455 59.620 58.200 -0.059 0.000 1.033 4 S CB -0.924 62.249 63.200 -0.044 0.000 0.887 4 S HN 0.611 nan 8.310 nan 0.000 0.447 5 L N 1.211 122.398 121.223 -0.060 0.000 2.141 5 L HA -0.056 4.283 4.340 -0.002 0.000 0.209 5 L C 2.418 179.236 176.870 -0.087 0.000 1.094 5 L CA 0.887 55.691 54.840 -0.061 0.000 0.763 5 L CB -0.695 41.336 42.059 -0.047 0.000 0.908 5 L HN 0.315 nan 8.230 nan 0.000 0.437 6 N N 0.613 119.250 118.700 -0.105 0.000 2.142 6 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 6 N C 1.906 177.292 175.510 -0.207 0.000 1.023 6 N CA 1.168 54.125 53.050 -0.155 0.000 0.852 6 N CB -0.195 38.201 38.487 -0.152 0.000 0.998 6 N HN 0.308 nan 8.380 nan 0.000 0.424 7 R N 0.567 120.964 120.500 -0.173 0.000 2.096 7 R HA 0.017 4.356 4.340 -0.002 0.000 0.235 7 R C 2.251 178.459 176.300 -0.154 0.000 1.127 7 R CA 0.703 56.693 56.100 -0.184 0.000 0.968 7 R CB -0.415 29.805 30.300 -0.134 0.000 0.861 7 R HN 0.217 nan 8.270 nan 0.000 0.440 8 L N 0.608 121.766 121.223 -0.109 0.000 2.046 8 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 8 L C 2.513 179.341 176.870 -0.069 0.000 1.077 8 L CA 1.027 55.825 54.840 -0.070 0.000 0.747 8 L CB -0.354 41.677 42.059 -0.048 0.000 0.896 8 L HN 0.231 nan 8.230 nan 0.000 0.432 9 L N -0.820 120.344 121.223 -0.100 0.000 2.027 9 L HA -0.166 4.172 4.340 -0.002 0.000 0.206 9 L C 2.445 179.248 176.870 -0.112 0.000 1.074 9 L CA 1.057 55.849 54.840 -0.080 0.000 0.745 9 L CB -0.041 41.959 42.059 -0.099 0.000 0.898 9 L HN -0.076 nan 8.230 nan 0.000 0.433 10 V N 0.195 119.901 119.914 -0.346 0.000 2.295 10 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 10 V C 2.568 178.538 176.094 -0.207 0.000 1.049 10 V CA 2.124 64.025 62.300 -0.665 0.000 1.024 10 V CB -0.587 30.606 31.823 -1.049 0.000 0.648 10 V HN 0.443 nan 8.190 nan 0.000 0.447 11 K N -0.321 120.010 120.400 -0.117 0.000 2.032 11 K HA -0.235 4.084 4.320 -0.002 0.000 0.209 11 K C 2.427 179.125 176.600 0.162 0.000 1.048 11 K CA 1.877 58.191 56.287 0.045 0.000 0.927 11 K CB -0.281 32.224 32.500 0.009 0.000 0.712 11 K HN 0.287 nan 8.250 nan 0.000 0.441 12 R N 1.187 121.753 120.500 0.111 0.000 2.073 12 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 12 R C 2.201 178.622 176.300 0.201 0.000 1.134 12 R CA 1.644 57.822 56.100 0.130 0.000 0.952 12 R CB 0.038 30.390 30.300 0.086 0.000 0.850 12 R HN 0.281 nan 8.270 nan 0.000 0.433 13 Q N -0.702 119.270 119.800 0.288 0.000 2.123 13 Q HA -0.205 4.134 4.340 -0.002 0.000 0.199 13 Q C 1.838 178.131 176.000 0.489 0.000 0.966 13 Q CA 1.274 57.320 55.803 0.405 0.000 0.845 13 Q CB -0.242 28.850 28.738 0.590 0.000 0.907 13 Q HN 0.549 nan 8.270 nan 0.000 0.439 14 W N 1.191 122.750 121.300 0.430 0.000 2.358 14 W HA -0.180 4.480 4.660 -0.000 0.000 0.303 14 W C 1.933 178.605 176.519 0.254 0.000 1.208 14 W CA 1.624 59.193 57.345 0.374 0.000 1.274 14 W CB -0.105 29.531 29.460 0.293 0.000 1.138 14 W HN 0.137 nan 8.180 nan 0.000 0.515 15 A N 0.497 123.443 122.820 0.209 0.000 1.933 15 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 15 A C 1.960 179.537 177.584 -0.011 0.000 1.175 15 A CA 1.982 54.065 52.037 0.077 0.000 0.628 15 A CB -1.058 18.026 19.000 0.139 0.000 0.814 15 A HN 0.544 nan 8.150 nan 0.000 0.444 16 E N -0.224 119.995 120.200 0.031 0.000 2.072 16 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 16 E C 2.110 178.671 176.600 -0.065 0.000 0.985 16 E CA 0.959 57.360 56.400 0.001 0.000 0.801 16 E CB -0.223 29.505 29.700 0.047 0.000 0.750 16 E HN 0.536 nan 8.360 nan 0.000 0.452 17 A N -0.351 122.411 122.820 -0.096 0.000 1.968 17 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 17 A C 1.749 179.177 177.584 -0.260 0.000 1.169 17 A CA 1.213 53.150 52.037 -0.167 0.000 0.638 17 A CB -0.346 18.562 19.000 -0.152 0.000 0.812 17 A HN 0.552 nan 8.150 nan 0.000 0.446 18 Y N -0.886 119.054 120.300 -0.601 0.000 2.430 18 Y HA 0.322 4.871 4.550 -0.001 0.000 0.254 18 Y C 2.099 177.798 175.900 -0.335 0.000 1.088 18 Y CA 0.132 57.849 58.100 -0.637 0.000 1.267 18 Y CB -0.161 37.508 38.460 -1.317 0.000 1.204 18 Y HN 0.205 nan 8.280 nan 0.000 0.515 19 G N 0.380 109.048 108.800 -0.219 0.000 2.462 19 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.220 19 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.220 19 G C 0.525 175.318 174.900 -0.178 0.000 1.121 19 G CA 0.602 45.616 45.100 -0.144 0.000 0.758 19 G HN 0.374 nan 8.290 nan 0.000 0.559 20 E N 0.605 120.686 120.200 -0.199 0.000 2.151 20 E HA 0.381 4.730 4.350 -0.002 0.000 0.275 20 E C 1.391 177.860 176.600 -0.219 0.000 0.936 20 E CA -0.248 56.052 56.400 -0.167 0.000 0.777 20 E CB 1.389 31.023 29.700 -0.110 0.000 1.108 20 E HN -0.003 nan 8.360 nan 0.000 0.401 21 G N 3.594 112.275 108.800 -0.198 0.000 2.446 21 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 21 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 21 G C 0.829 175.642 174.900 -0.146 0.000 1.168 21 G CA 1.247 46.225 45.100 -0.203 0.000 0.771 21 G HN 0.656 nan 8.290 nan 0.000 0.551 22 T N -1.489 113.004 114.554 -0.101 0.000 2.940 22 T HA 0.215 4.564 4.350 -0.002 0.000 0.309 22 T C 0.673 175.325 174.700 -0.080 0.000 1.056 22 T CA 0.628 62.685 62.100 -0.071 0.000 1.137 22 T CB 0.407 69.243 68.868 -0.053 0.000 0.976 22 T HN 0.654 nan 8.240 nan 0.000 0.547 23 N N 0.172 118.838 118.700 -0.056 0.000 2.948 23 N HA -0.218 4.521 4.740 -0.002 0.000 0.239 23 N C 1.214 176.688 175.510 -0.060 0.000 0.954 23 N CA 0.829 53.848 53.050 -0.052 0.000 0.941 23 N CB -0.940 37.510 38.487 -0.061 0.000 1.101 23 N HN 0.658 nan 8.380 nan 0.000 0.579 24 R N 1.356 121.809 120.500 -0.079 0.000 2.081 24 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 24 R C 2.177 178.504 176.300 0.044 0.000 1.131 24 R CA 1.895 57.969 56.100 -0.042 0.000 0.960 24 R CB -0.256 29.991 30.300 -0.090 0.000 0.856 24 R HN 0.603 nan 8.270 nan 0.000 0.436 25 E N 1.019 121.243 120.200 0.039 0.000 2.153 25 E HA -0.205 4.143 4.350 -0.002 0.000 0.194 25 E C 1.878 178.521 176.600 0.072 0.000 0.988 25 E CA 1.084 57.530 56.400 0.077 0.000 0.811 25 E CB -0.363 29.374 29.700 0.062 0.000 0.746 25 E HN 0.343 nan 8.360 nan 0.000 0.466 26 L N 0.203 121.443 121.223 0.028 0.000 2.056 26 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 26 L C 2.694 179.562 176.870 -0.002 0.000 1.078 26 L CA 0.622 55.468 54.840 0.010 0.000 0.749 26 L CB -0.454 41.595 42.059 -0.017 0.000 0.901 26 L HN 0.188 nan 8.230 nan 0.000 0.433 27 L N 0.429 121.646 121.223 -0.009 0.000 2.017 27 L HA -0.072 4.266 4.340 -0.002 0.000 0.208 27 L C 2.397 179.254 176.870 -0.022 0.000 1.073 27 L CA 2.165 56.986 54.840 -0.032 0.000 0.745 27 L CB -1.102 40.942 42.059 -0.025 0.000 0.894 27 L HN 0.132 nan 8.230 nan 0.000 0.432 28 G N -0.725 108.115 108.800 0.067 0.000 2.446 28 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.217 28 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.217 28 G C 1.423 176.413 174.900 0.150 0.000 1.168 28 G CA 0.938 46.117 45.100 0.132 0.000 0.771 28 G HN 0.471 nan 8.290 nan 0.000 0.551 29 N N 0.600 119.412 118.700 0.186 0.000 2.166 29 N HA -0.057 4.682 4.740 -0.002 0.000 0.186 29 N C 2.291 177.825 175.510 0.041 0.000 1.019 29 N CA 0.702 53.868 53.050 0.193 0.000 0.856 29 N CB -0.378 38.189 38.487 0.133 0.000 0.993 29 N HN 0.348 nan 8.380 nan 0.000 0.426 30 R N 0.462 120.934 120.500 -0.047 0.000 2.105 30 R HA -0.029 4.309 4.340 -0.002 0.000 0.239 30 R C 2.169 178.335 176.300 -0.224 0.000 1.135 30 R CA 0.939 56.967 56.100 -0.120 0.000 0.967 30 R CB -0.340 29.877 30.300 -0.138 0.000 0.861 30 R HN 0.290 nan 8.270 nan 0.000 0.442 31 I N -1.019 119.334 120.570 -0.362 0.000 2.163 31 I HA -0.263 3.906 4.170 -0.002 0.000 0.240 31 I C 1.946 177.670 176.117 -0.655 0.000 1.081 31 I CA 1.497 62.411 61.300 -0.643 0.000 1.353 31 I CB -0.356 37.054 38.000 -0.983 0.000 1.054 31 I HN 0.249 nan 8.210 nan 0.000 0.407 32 W N 1.274 122.423 121.300 -0.252 0.000 2.388 32 W HA -0.107 4.551 4.660 -0.003 0.000 0.294 32 W C 2.523 178.772 176.519 -0.449 0.000 1.212 32 W CA 0.463 57.511 57.345 -0.495 0.000 1.271 32 W CB -0.373 28.901 29.460 -0.311 0.000 1.126 32 W HN 0.072 nan 8.180 nan 0.000 0.535 33 E N 0.243 120.437 120.200 -0.011 0.000 2.077 33 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 33 E C 1.436 178.027 176.600 -0.016 0.000 0.989 33 E CA 1.738 58.151 56.400 0.022 0.000 0.800 33 E CB -0.252 29.459 29.700 0.019 0.000 0.746 33 E HN 0.261 nan 8.360 nan 0.000 0.452 34 D N 0.097 120.438 120.400 -0.098 0.000 2.103 34 D HA -0.143 4.496 4.640 -0.002 0.000 0.199 34 D C 1.888 178.143 176.300 -0.074 0.000 0.978 34 D CA 0.502 54.444 54.000 -0.097 0.000 0.829 34 D CB 0.056 40.761 40.800 -0.159 0.000 0.981 34 D HN 0.020 nan 8.370 nan 0.000 0.464 35 L N -0.359 120.770 121.223 -0.157 0.000 2.046 35 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 35 L C 1.650 178.606 176.870 0.143 0.000 1.077 35 L CA 1.627 56.421 54.840 -0.077 0.000 0.747 35 L CB -0.715 41.233 42.059 -0.186 0.000 0.896 35 L HN 0.057 nan 8.230 nan 0.000 0.432 36 F N -0.253 119.765 119.950 0.114 0.000 2.456 36 F HA 0.129 4.655 4.527 -0.002 0.000 0.298 36 F C 2.463 178.295 175.800 0.053 0.000 1.104 36 F CA 0.379 58.437 58.000 0.097 0.000 1.435 36 F CB -1.599 37.443 39.000 0.070 0.000 1.078 36 F HN 0.202 nan 8.300 nan 0.000 0.546 37 A N 0.440 123.383 122.820 0.205 0.000 1.897 37 A HA -0.178 4.140 4.320 -0.002 0.000 0.215 37 A C 2.007 179.647 177.584 0.093 0.000 1.181 37 A CA 1.807 53.912 52.037 0.114 0.000 0.620 37 A CB -0.947 18.090 19.000 0.062 0.000 0.821 37 A HN 0.437 nan 8.150 nan 0.000 0.443 38 N N -1.822 116.932 118.700 0.089 0.000 2.376 38 N HA 0.131 4.870 4.740 -0.002 0.000 0.177 38 N C 0.595 176.164 175.510 0.098 0.000 1.024 38 N CA 0.720 53.813 53.050 0.072 0.000 0.893 38 N CB 0.129 38.645 38.487 0.047 0.000 0.980 38 N HN 0.432 nan 8.380 nan 0.000 0.439 39 M N 1.100 120.791 119.600 0.151 0.000 2.353 39 M HA 0.244 4.723 4.480 -0.002 0.000 0.218 39 M C -2.260 174.162 176.300 0.204 0.000 1.044 39 M CA -1.870 53.531 55.300 0.168 0.000 0.615 39 M CB 1.221 33.935 32.600 0.191 0.000 1.531 39 M HN -0.143 nan 8.290 nan 0.000 0.378 40 P HA -0.159 nan 4.420 nan 0.000 0.218 40 P C 0.302 177.624 177.300 0.036 0.000 1.148 40 P CA 1.419 64.568 63.100 0.082 0.000 0.822 40 P CB 0.160 31.886 31.700 0.044 0.000 0.784 41 D N -0.157 120.278 120.400 0.058 0.000 2.310 41 D HA -0.031 4.608 4.640 -0.002 0.000 0.212 41 D C 2.042 178.380 176.300 0.063 0.000 0.965 41 D CA 0.985 55.008 54.000 0.038 0.000 0.879 41 D CB -0.525 40.299 40.800 0.041 0.000 0.921 41 D HN 0.145 nan 8.370 nan 0.000 0.510 42 A N 0.478 123.393 122.820 0.158 0.000 2.015 42 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 42 A C 2.138 179.895 177.584 0.289 0.000 1.163 42 A CA 0.893 53.104 52.037 0.290 0.000 0.646 42 A CB -0.390 18.924 19.000 0.522 0.000 0.806 42 A HN 0.096 nan 8.150 nan 0.000 0.448 43 R N -0.372 120.082 120.500 -0.077 0.000 2.117 43 R HA -0.159 4.180 4.340 -0.002 0.000 0.243 43 R C 2.170 178.394 176.300 -0.126 0.000 1.143 43 R CA 1.483 57.258 56.100 -0.542 0.000 0.968 43 R CB -0.631 29.152 30.300 -0.862 0.000 0.863 43 R HN 0.489 nan 8.270 nan 0.000 0.444 44 G N 0.759 109.507 108.800 -0.086 0.000 2.448 44 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.219 44 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.219 44 G C 1.381 176.227 174.900 -0.089 0.000 1.127 44 G CA 0.487 45.544 45.100 -0.072 0.000 0.766 44 G HN 0.268 nan 8.290 nan 0.000 0.552 45 L N -0.887 120.248 121.223 -0.146 0.000 2.362 45 L HA 0.102 4.441 4.340 -0.002 0.000 0.219 45 L C 1.396 177.938 176.870 -0.547 0.000 1.134 45 L CA 0.437 55.051 54.840 -0.376 0.000 0.807 45 L CB -0.175 41.555 42.059 -0.548 0.000 0.927 45 L HN 0.136 nan 8.230 nan 0.000 0.447 46 F N -1.251 118.679 119.950 -0.035 0.000 2.684 46 F HA 0.093 4.619 4.527 -0.001 0.000 0.298 46 F C 2.208 177.974 175.800 -0.057 0.000 1.120 46 F CA 0.053 58.023 58.000 -0.051 0.000 1.332 46 F CB -0.423 38.629 39.000 0.087 0.000 0.986 46 F HN 0.017 nan 8.300 nan 0.000 0.524 47 S N 0.189 115.901 115.700 0.020 0.000 2.383 47 S HA -0.268 4.200 4.470 -0.002 0.000 0.229 47 S C 2.209 176.815 174.600 0.010 0.000 1.030 47 S CA 1.091 59.291 58.200 0.001 0.000 1.002 47 S CB -0.437 62.744 63.200 -0.032 0.000 0.829 47 S HN 0.500 nan 8.310 nan 0.000 0.467 48 R N 1.079 121.575 120.500 -0.006 0.000 2.148 48 R HA -0.018 4.321 4.340 -0.002 0.000 0.227 48 R C 1.518 177.828 176.300 0.017 0.000 1.103 48 R CA 1.526 57.622 56.100 -0.006 0.000 0.983 48 R CB -0.236 30.047 30.300 -0.029 0.000 0.874 48 R HN 0.559 nan 8.270 nan 0.000 0.451 49 V N -1.204 118.736 119.914 0.043 0.000 3.177 49 V HA 0.197 4.316 4.120 -0.002 0.000 0.342 49 V C -0.181 176.027 176.094 0.190 0.000 1.379 49 V CA -0.391 61.954 62.300 0.075 0.000 1.191 49 V CB -0.607 31.199 31.823 -0.029 0.000 1.167 49 V HN 0.299 nan 8.190 nan 0.000 0.471 50 N N 1.974 120.750 118.700 0.126 0.000 2.629 50 N HA -0.186 4.553 4.740 -0.002 0.000 0.278 50 N C 1.258 176.804 175.510 0.060 0.000 1.102 50 N CA 0.901 54.000 53.050 0.083 0.000 0.759 50 N CB -0.950 37.569 38.487 0.054 0.000 0.911 50 N HN 0.725 nan 8.380 nan 0.000 0.553 51 G N 1.011 109.842 108.800 0.051 0.000 2.501 51 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.220 51 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.220 51 G C 1.429 176.093 174.900 -0.394 0.000 1.114 51 G CA 0.715 45.696 45.100 -0.198 0.000 0.757 51 G HN 0.537 nan 8.290 nan 0.000 0.559 52 N N 0.830 119.396 118.700 -0.222 0.000 2.331 52 N HA -0.009 4.730 4.740 -0.002 0.000 0.180 52 N C -0.149 175.255 175.510 -0.177 0.000 1.019 52 N CA 0.707 53.638 53.050 -0.199 0.000 0.881 52 N CB 0.205 38.621 38.487 -0.118 0.000 0.972 52 N HN 0.242 nan 8.380 nan 0.000 0.435 53 D N -0.036 120.268 120.400 -0.160 0.000 2.440 53 D HA 0.158 4.797 4.640 -0.002 0.000 0.252 53 D C 1.185 177.396 176.300 -0.148 0.000 1.180 53 D CA -0.251 53.683 54.000 -0.111 0.000 0.894 53 D CB 1.321 42.097 40.800 -0.040 0.000 1.111 53 D HN 0.182 nan 8.370 nan 0.000 0.544 54 I N -1.786 118.657 120.570 -0.212 0.000 3.059 54 I HA -0.010 4.159 4.170 -0.002 0.000 0.270 54 I C 0.691 176.866 176.117 0.096 0.000 1.238 54 I CA 0.707 61.852 61.300 -0.258 0.000 1.478 54 I CB 0.199 38.014 38.000 -0.309 0.000 1.097 54 I HN -0.108 nan 8.210 nan 0.000 0.455 55 D N 1.883 122.318 120.400 0.059 0.000 2.349 55 D HA 0.032 4.670 4.640 -0.002 0.000 0.215 55 D C 1.233 177.585 176.300 0.087 0.000 1.016 55 D CA 0.524 54.575 54.000 0.084 0.000 0.870 55 D CB 0.152 40.983 40.800 0.051 0.000 0.917 55 D HN 0.531 nan 8.370 nan 0.000 0.524 56 S N -0.353 115.403 115.700 0.093 0.000 2.584 56 S HA 0.105 4.574 4.470 -0.002 0.000 0.270 56 S C 1.528 176.190 174.600 0.104 0.000 1.346 56 S CA -0.467 57.785 58.200 0.086 0.000 1.018 56 S CB 1.814 65.063 63.200 0.081 0.000 0.899 56 S HN -0.090 nan 8.310 nan 0.000 0.542 57 S N 1.714 117.457 115.700 0.072 0.000 2.368 57 S HA -0.128 4.341 4.470 -0.002 0.000 0.225 57 S C 1.738 176.377 174.600 0.065 0.000 1.030 57 S CA 1.729 59.966 58.200 0.061 0.000 0.999 57 S CB -0.604 62.622 63.200 0.043 0.000 0.844 57 S HN 0.853 nan 8.310 nan 0.000 0.459 58 E N 0.658 120.903 120.200 0.075 0.000 2.051 58 E HA -0.057 4.292 4.350 -0.002 0.000 0.192 58 E C 1.661 178.306 176.600 0.076 0.000 0.991 58 E CA 0.946 57.388 56.400 0.070 0.000 0.799 58 E CB -0.302 29.442 29.700 0.073 0.000 0.748 58 E HN 0.506 nan 8.360 nan 0.000 0.449 59 F N 1.288 121.239 119.950 0.002 0.000 2.206 59 F HA -0.136 4.389 4.527 -0.002 0.000 0.298 59 F C 2.160 177.956 175.800 -0.008 0.000 1.090 59 F CA 1.094 59.078 58.000 -0.026 0.000 1.323 59 F CB 0.150 39.099 39.000 -0.085 0.000 1.028 59 F HN -0.080 nan 8.300 nan 0.000 0.492 60 Q N 0.324 120.176 119.800 0.088 0.000 2.084 60 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 60 Q C 2.507 178.493 176.000 -0.024 0.000 0.978 60 Q CA 1.521 57.354 55.803 0.050 0.000 0.844 60 Q CB -1.020 27.773 28.738 0.092 0.000 0.898 60 Q HN 0.506 nan 8.270 nan 0.000 0.426 61 A N 0.209 123.020 122.820 -0.017 0.000 1.902 61 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 61 A C 1.945 179.491 177.584 -0.063 0.000 1.181 61 A CA 1.952 53.979 52.037 -0.015 0.000 0.623 61 A CB -0.859 18.147 19.000 0.011 0.000 0.818 61 A HN 0.524 nan 8.150 nan 0.000 0.443 62 H N 0.013 118.944 119.070 -0.232 0.000 2.319 62 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 62 H C 2.368 177.529 175.328 -0.278 0.000 1.092 62 H CA 2.261 58.122 56.048 -0.311 0.000 1.302 62 H CB -0.355 29.065 29.762 -0.570 0.000 1.373 62 H HN 0.395 nan 8.280 nan 0.000 0.497 63 S N -0.672 114.687 115.700 -0.568 0.000 2.370 63 S HA -0.125 4.343 4.470 -0.002 0.000 0.226 63 S C 2.225 176.855 174.600 0.050 0.000 1.033 63 S CA 1.508 59.608 58.200 -0.167 0.000 1.011 63 S CB -0.436 62.810 63.200 0.078 0.000 0.852 63 S HN 0.495 nan 8.310 nan 0.000 0.457 64 L N 0.605 121.842 121.223 0.023 0.000 2.156 64 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 64 L C 2.912 179.840 176.870 0.096 0.000 1.095 64 L CA 0.941 55.844 54.840 0.106 0.000 0.770 64 L CB -0.400 41.712 42.059 0.088 0.000 0.914 64 L HN 0.257 nan 8.230 nan 0.000 0.439 65 R N -0.512 119.990 120.500 0.003 0.000 2.081 65 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 65 R C 2.261 178.577 176.300 0.026 0.000 1.131 65 R CA 1.264 57.371 56.100 0.012 0.000 0.960 65 R CB -0.512 29.773 30.300 -0.025 0.000 0.856 65 R HN 0.185 nan 8.270 nan 0.000 0.436 66 V N 1.717 121.615 119.914 -0.026 0.000 2.295 66 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 66 V C 2.358 178.540 176.094 0.147 0.000 1.049 66 V CA 1.688 64.037 62.300 0.082 0.000 1.024 66 V CB -0.432 31.514 31.823 0.205 0.000 0.648 66 V HN 0.293 nan 8.190 nan 0.000 0.447 67 L N 0.318 121.663 121.223 0.202 0.000 2.083 67 L HA -0.085 4.253 4.340 -0.002 0.000 0.209 67 L C 2.645 179.585 176.870 0.116 0.000 1.083 67 L CA 1.678 56.662 54.840 0.240 0.000 0.752 67 L CB -1.182 41.106 42.059 0.382 0.000 0.899 67 L HN 0.485 nan 8.230 nan 0.000 0.433 68 G N -0.268 108.640 108.800 0.180 0.000 2.432 68 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.219 68 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.219 68 G C 1.569 176.508 174.900 0.066 0.000 1.135 68 G CA 0.742 45.945 45.100 0.171 0.000 0.767 68 G HN 0.488 nan 8.290 nan 0.000 0.550 69 G N 0.771 109.597 108.800 0.043 0.000 2.402 69 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.216 69 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.216 69 G C 1.783 176.635 174.900 -0.081 0.000 1.162 69 G CA 0.540 45.643 45.100 0.005 0.000 0.777 69 G HN 0.408 nan 8.290 nan 0.000 0.539 70 L N 0.381 121.524 121.223 -0.133 0.000 2.046 70 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 70 L C 2.558 179.086 176.870 -0.570 0.000 1.077 70 L CA 1.617 56.241 54.840 -0.359 0.000 0.747 70 L CB -0.364 41.412 42.059 -0.471 0.000 0.896 70 L HN 0.249 nan 8.230 nan 0.000 0.432 71 D N -0.067 120.096 120.400 -0.395 0.000 2.123 71 D HA -0.231 4.407 4.640 -0.002 0.000 0.196 71 D C 2.345 178.581 176.300 -0.107 0.000 0.992 71 D CA 1.432 55.319 54.000 -0.188 0.000 0.833 71 D CB 0.054 40.927 40.800 0.122 0.000 0.954 71 D HN 0.157 nan 8.370 nan 0.000 0.455 72 M N -0.400 119.163 119.600 -0.062 0.000 2.108 72 M HA -0.182 4.297 4.480 -0.002 0.000 0.261 72 M C 2.435 178.682 176.300 -0.088 0.000 1.066 72 M CA 1.106 56.385 55.300 -0.035 0.000 1.107 72 M CB -0.438 32.154 32.600 -0.014 0.000 1.356 72 M HN 0.282 nan 8.290 nan 0.000 0.406 73 C N -0.509 118.700 119.300 -0.151 0.000 2.446 73 C HA -0.067 4.392 4.460 -0.002 0.000 0.277 73 C C 2.827 177.694 174.990 -0.205 0.000 1.275 73 C CA 0.435 59.355 59.018 -0.163 0.000 1.727 73 C CB -0.762 26.871 27.740 -0.179 0.000 2.010 73 C HN 0.374 nan 8.230 nan 0.000 0.486 74 V N 1.570 121.291 119.914 -0.323 0.000 2.343 74 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 74 V C 2.712 178.713 176.094 -0.155 0.000 1.051 74 V CA 2.222 64.325 62.300 -0.328 0.000 1.036 74 V CB -1.239 30.224 31.823 -0.601 0.000 0.654 74 V HN 0.596 nan 8.190 nan 0.000 0.451 75 A N 0.445 123.212 122.820 -0.087 0.000 2.019 75 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 75 A C 2.236 179.804 177.584 -0.027 0.000 1.164 75 A CA 1.951 53.984 52.037 -0.006 0.000 0.644 75 A CB -0.422 18.603 19.000 0.041 0.000 0.805 75 A HN 0.704 nan 8.150 nan 0.000 0.449 76 S N -1.194 114.472 115.700 -0.056 0.000 2.568 76 S HA 0.316 4.784 4.470 -0.002 0.000 0.232 76 S C 1.275 175.835 174.600 -0.067 0.000 0.975 76 S CA -0.083 58.087 58.200 -0.050 0.000 0.949 76 S CB -0.373 62.801 63.200 -0.044 0.000 0.829 76 S HN 0.389 nan 8.310 nan 0.000 0.479 77 L N 2.355 123.524 121.223 -0.090 0.000 2.187 77 L HA -0.118 4.221 4.340 -0.002 0.000 0.213 77 L C 2.166 178.989 176.870 -0.078 0.000 1.100 77 L CA 1.678 56.457 54.840 -0.102 0.000 0.765 77 L CB -0.448 41.529 42.059 -0.137 0.000 0.904 77 L HN 0.536 nan 8.230 nan 0.000 0.437 78 D N -1.819 118.544 120.400 -0.062 0.000 2.340 78 D HA -0.100 4.539 4.640 -0.002 0.000 0.220 78 D C 0.339 176.615 176.300 -0.039 0.000 1.039 78 D CA 0.257 54.228 54.000 -0.048 0.000 0.866 78 D CB 0.014 40.791 40.800 -0.038 0.000 0.913 78 D HN 0.158 nan 8.370 nan 0.000 0.523 79 D N 0.854 121.230 120.400 -0.039 0.000 2.378 79 D HA 0.103 4.742 4.640 -0.002 0.000 0.265 79 D C 1.192 177.470 176.300 -0.035 0.000 1.229 79 D CA -0.589 53.392 54.000 -0.031 0.000 0.914 79 D CB 1.541 42.327 40.800 -0.024 0.000 1.140 79 D HN -0.256 nan 8.370 nan 0.000 0.516 80 V N 4.094 123.986 119.914 -0.036 0.000 2.343 80 V HA -0.127 3.992 4.120 -0.002 0.000 0.247 80 V C -0.808 175.266 176.094 -0.034 0.000 1.051 80 V CA 1.553 63.830 62.300 -0.039 0.000 1.036 80 V CB -1.017 30.783 31.823 -0.038 0.000 0.654 80 V HN 0.444 nan 8.190 nan 0.000 0.451 81 P HA -0.110 nan 4.420 nan 0.000 0.215 81 P C 1.916 179.203 177.300 -0.022 0.000 1.153 81 P CA 1.279 64.365 63.100 -0.023 0.000 0.853 81 P CB -0.048 31.641 31.700 -0.018 0.000 0.788 82 V N -0.574 119.326 119.914 -0.022 0.000 2.307 82 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 82 V C 2.386 178.464 176.094 -0.027 0.000 1.045 82 V CA 1.392 63.680 62.300 -0.020 0.000 1.024 82 V CB -1.240 30.573 31.823 -0.017 0.000 0.651 82 V HN 0.041 nan 8.190 nan 0.000 0.449 83 L N 1.110 122.312 121.223 -0.036 0.000 2.013 83 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 83 L C 2.192 179.035 176.870 -0.044 0.000 1.073 83 L CA 2.147 56.958 54.840 -0.048 0.000 0.753 83 L CB -1.010 41.013 42.059 -0.060 0.000 0.890 83 L HN 0.328 nan 8.230 nan 0.000 0.432 84 N N 0.048 118.725 118.700 -0.039 0.000 2.149 84 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 84 N C 1.797 177.290 175.510 -0.029 0.000 1.019 84 N CA 1.577 54.605 53.050 -0.036 0.000 0.857 84 N CB -0.536 37.931 38.487 -0.033 0.000 0.997 84 N HN 0.573 nan 8.380 nan 0.000 0.426 85 A N 0.750 123.557 122.820 -0.023 0.000 1.929 85 A HA 0.019 4.338 4.320 -0.002 0.000 0.216 85 A C 2.335 179.911 177.584 -0.013 0.000 1.176 85 A CA 0.682 52.709 52.037 -0.015 0.000 0.628 85 A CB -0.554 18.439 19.000 -0.011 0.000 0.816 85 A HN 0.196 nan 8.150 nan 0.000 0.444 86 L N -0.633 120.579 121.223 -0.018 0.000 2.056 86 L HA -0.153 4.185 4.340 -0.002 0.000 0.207 86 L C 2.488 179.348 176.870 -0.018 0.000 1.078 86 L CA 1.012 55.842 54.840 -0.016 0.000 0.749 86 L CB -0.516 41.528 42.059 -0.025 0.000 0.901 86 L HN 0.358 nan 8.230 nan 0.000 0.433 87 L N -0.554 120.649 121.223 -0.032 0.000 2.093 87 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 87 L C 2.890 179.743 176.870 -0.027 0.000 1.085 87 L CA 0.913 55.727 54.840 -0.042 0.000 0.755 87 L CB -0.746 41.277 42.059 -0.060 0.000 0.904 87 L HN 0.230 nan 8.230 nan 0.000 0.435 88 A N 0.409 123.217 122.820 -0.020 0.000 1.908 88 A HA -0.272 4.046 4.320 -0.002 0.000 0.218 88 A C 2.367 179.955 177.584 0.007 0.000 1.181 88 A CA 2.027 54.057 52.037 -0.011 0.000 0.627 88 A CB -0.478 18.515 19.000 -0.011 0.000 0.818 88 A HN 0.288 nan 8.150 nan 0.000 0.445 89 R N -0.017 120.491 120.500 0.012 0.000 2.075 89 R HA 0.029 4.368 4.340 -0.002 0.000 0.232 89 R C 1.902 178.237 176.300 0.058 0.000 1.126 89 R CA 1.588 57.705 56.100 0.028 0.000 0.963 89 R CB -0.943 29.372 30.300 0.024 0.000 0.858 89 R HN 0.500 nan 8.270 nan 0.000 0.435 90 L N 1.011 122.272 121.223 0.064 0.000 2.079 90 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 90 L C 2.493 179.478 176.870 0.193 0.000 1.081 90 L CA 1.805 56.727 54.840 0.136 0.000 0.752 90 L CB -0.755 41.339 42.059 0.058 0.000 0.896 90 L HN 0.441 nan 8.230 nan 0.000 0.433 91 N N -0.164 118.579 118.700 0.072 0.000 2.084 91 N HA -0.186 4.553 4.740 -0.002 0.000 0.190 91 N C 1.844 177.412 175.510 0.096 0.000 1.030 91 N CA 1.881 54.966 53.050 0.059 0.000 0.849 91 N CB 0.078 38.562 38.487 -0.005 0.000 1.012 91 N HN 0.220 nan 8.380 nan 0.000 0.423 92 S N 0.790 116.531 115.700 0.068 0.000 2.400 92 S HA -0.115 4.353 4.470 -0.002 0.000 0.232 92 S C 1.785 176.418 174.600 0.055 0.000 1.025 92 S CA 1.035 59.265 58.200 0.050 0.000 0.993 92 S CB -0.160 63.058 63.200 0.031 0.000 0.808 92 S HN 0.497 nan 8.310 nan 0.000 0.478 93 Q N -0.748 119.101 119.800 0.081 0.000 2.435 93 Q HA 0.021 4.359 4.340 -0.002 0.000 0.207 93 Q C 0.993 176.927 176.000 -0.109 0.000 0.956 93 Q CA 0.785 56.592 55.803 0.005 0.000 0.917 93 Q CB 0.074 28.819 28.738 0.012 0.000 0.997 93 Q HN 0.634 nan 8.270 nan 0.000 0.497 94 H N -0.334 118.766 119.070 0.049 0.000 2.827 94 H HA 0.036 4.591 4.556 -0.002 0.000 0.269 94 H C -0.317 175.048 175.328 0.061 0.000 1.031 94 H CA -0.145 55.947 56.048 0.074 0.000 1.202 94 H CB 0.355 30.203 29.762 0.143 0.000 1.511 94 H HN 0.283 nan 8.280 nan 0.000 0.517 95 D N 0.047 120.520 120.400 0.123 0.000 2.344 95 D HA 0.091 4.730 4.640 -0.002 0.000 0.244 95 D C 0.698 177.022 176.300 0.041 0.000 1.134 95 D CA 0.266 54.313 54.000 0.079 0.000 0.930 95 D CB 0.716 41.547 40.800 0.052 0.000 1.175 95 D HN 0.124 nan 8.370 nan 0.000 0.437 96 S N -0.572 115.148 115.700 0.033 0.000 3.614 96 S HA -0.306 4.163 4.470 -0.002 0.000 0.360 96 S C 0.502 175.102 174.600 -0.001 0.000 1.023 96 S CA 0.910 59.119 58.200 0.014 0.000 1.114 96 S CB -2.132 61.072 63.200 0.006 0.000 0.907 96 S HN 0.777 nan 8.310 nan 0.000 0.470 97 R N 0.312 120.814 120.500 0.003 0.000 2.476 97 R HA 0.407 4.746 4.340 -0.002 0.000 0.276 97 R C 1.609 177.891 176.300 -0.029 0.000 0.941 97 R CA 0.157 56.239 56.100 -0.030 0.000 1.088 97 R CB 0.307 30.574 30.300 -0.055 0.000 1.216 97 R HN 1.169 nan 8.270 nan 0.000 0.533 98 G N 2.320 111.121 108.800 0.001 0.000 2.249 98 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.273 98 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.273 98 G C 0.133 175.041 174.900 0.013 0.000 1.036 98 G CA 0.005 45.108 45.100 0.006 0.000 0.824 98 G HN 0.262 nan 8.290 nan 0.000 0.504 99 I N 2.404 122.997 120.570 0.038 0.000 2.517 99 I HA 0.192 4.360 4.170 -0.002 0.000 0.285 99 I C -0.802 175.373 176.117 0.097 0.000 1.106 99 I CA -1.617 59.713 61.300 0.050 0.000 1.402 99 I CB 0.650 38.703 38.000 0.088 0.000 1.399 99 I HN 0.052 nan 8.210 nan 0.000 0.535 100 P HA 0.101 nan 4.420 nan 0.000 0.271 100 P C 0.393 177.790 177.300 0.161 0.000 1.218 100 P CA -0.343 62.816 63.100 0.098 0.000 0.780 100 P CB 1.264 33.009 31.700 0.075 0.000 0.901 101 A N 3.300 126.223 122.820 0.171 0.000 1.948 101 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 101 A C 2.195 179.921 177.584 0.237 0.000 1.177 101 A CA 2.137 54.309 52.037 0.226 0.000 0.636 101 A CB -1.455 17.622 19.000 0.128 0.000 0.815 101 A HN 0.631 nan 8.150 nan 0.000 0.449 102 A N -0.646 122.266 122.820 0.153 0.000 2.125 102 A HA 0.179 4.498 4.320 -0.002 0.000 0.219 102 A C 2.257 179.920 177.584 0.131 0.000 1.156 102 A CA 1.604 53.719 52.037 0.131 0.000 0.671 102 A CB -1.140 17.918 19.000 0.097 0.000 0.794 102 A HN 0.732 nan 8.150 nan 0.000 0.459 103 G N -1.439 107.421 108.800 0.100 0.000 2.432 103 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.219 103 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.219 103 G C 1.371 176.262 174.900 -0.016 0.000 1.135 103 G CA 1.133 46.247 45.100 0.024 0.000 0.767 103 G HN 0.568 nan 8.290 nan 0.000 0.550 104 Y N 1.427 121.806 120.300 0.132 0.000 2.153 104 Y HA 0.028 4.576 4.550 -0.002 0.000 0.289 104 Y C 0.526 176.517 175.900 0.151 0.000 1.127 104 Y CA 1.374 59.547 58.100 0.120 0.000 1.131 104 Y CB -1.225 37.262 38.460 0.046 0.000 0.995 104 Y HN 0.202 nan 8.280 nan 0.000 0.505 105 P HA -0.206 nan 4.420 nan 0.000 0.218 105 P C 1.292 178.677 177.300 0.140 0.000 1.148 105 P CA 2.248 65.451 63.100 0.172 0.000 0.822 105 P CB -0.132 31.645 31.700 0.129 0.000 0.784 106 A N -1.241 121.661 122.820 0.137 0.000 1.898 106 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 106 A C 2.109 179.740 177.584 0.078 0.000 1.181 106 A CA 1.277 53.373 52.037 0.098 0.000 0.620 106 A CB -1.793 17.273 19.000 0.111 0.000 0.819 106 A HN 0.168 nan 8.150 nan 0.000 0.442 107 F N 0.605 120.550 119.950 -0.010 0.000 2.134 107 F HA -0.147 4.379 4.527 -0.002 0.000 0.299 107 F C 2.213 177.983 175.800 -0.050 0.000 1.097 107 F CA 1.872 59.834 58.000 -0.063 0.000 1.264 107 F CB -0.168 38.800 39.000 -0.053 0.000 1.001 107 F HN 0.033 nan 8.300 nan 0.000 0.479 108 V N 0.606 120.638 119.914 0.195 0.000 2.287 108 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 108 V C 2.755 178.838 176.094 -0.018 0.000 1.053 108 V CA 1.881 64.254 62.300 0.121 0.000 1.027 108 V CB -1.564 30.366 31.823 0.179 0.000 0.646 108 V HN 0.492 nan 8.190 nan 0.000 0.447 109 A N -0.410 122.400 122.820 -0.016 0.000 1.883 109 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 109 A C 2.483 179.975 177.584 -0.152 0.000 1.186 109 A CA 2.438 54.444 52.037 -0.052 0.000 0.624 109 A CB -0.777 18.209 19.000 -0.024 0.000 0.822 109 A HN 0.522 nan 8.150 nan 0.000 0.444 110 S N -0.264 115.291 115.700 -0.242 0.000 2.368 110 S HA -0.016 4.452 4.470 -0.002 0.000 0.225 110 S C 2.285 176.618 174.600 -0.446 0.000 1.030 110 S CA 1.188 59.175 58.200 -0.355 0.000 0.999 110 S CB -0.439 62.490 63.200 -0.452 0.000 0.844 110 S HN 0.803 nan 8.310 nan 0.000 0.459 111 A N 1.423 123.913 122.820 -0.549 0.000 1.873 111 A HA 0.037 4.355 4.320 -0.002 0.000 0.215 111 A C 2.070 179.480 177.584 -0.290 0.000 1.186 111 A CA 0.977 52.728 52.037 -0.477 0.000 0.616 111 A CB -0.662 18.049 19.000 -0.481 0.000 0.823 111 A HN 0.457 nan 8.150 nan 0.000 0.442 112 I N -0.599 119.851 120.570 -0.200 0.000 2.179 112 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 112 I C 2.849 178.759 176.117 -0.345 0.000 1.088 112 I CA 1.596 62.787 61.300 -0.183 0.000 1.357 112 I CB -0.273 37.751 38.000 0.040 0.000 1.051 112 I HN 0.419 nan 8.210 nan 0.000 0.409 113 S N 0.492 116.015 115.700 -0.295 0.000 2.383 113 S HA -0.199 4.270 4.470 -0.002 0.000 0.229 113 S C 2.172 176.556 174.600 -0.360 0.000 1.030 113 S CA 1.483 59.485 58.200 -0.330 0.000 1.002 113 S CB -0.188 62.871 63.200 -0.236 0.000 0.829 113 S HN 0.478 nan 8.310 nan 0.000 0.467 114 A N 0.690 123.314 122.820 -0.326 0.000 1.873 114 A HA 0.018 4.337 4.320 -0.002 0.000 0.215 114 A C 2.349 179.756 177.584 -0.296 0.000 1.186 114 A CA 1.725 53.592 52.037 -0.283 0.000 0.616 114 A CB -1.033 17.805 19.000 -0.269 0.000 0.823 114 A HN 0.447 nan 8.150 nan 0.000 0.442 115 V N 0.128 119.831 119.914 -0.352 0.000 2.295 115 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 115 V C 2.648 178.477 176.094 -0.442 0.000 1.049 115 V CA 2.314 64.399 62.300 -0.357 0.000 1.024 115 V CB -0.840 30.661 31.823 -0.537 0.000 0.648 115 V HN 0.684 nan 8.190 nan 0.000 0.447 116 R N 0.402 120.406 120.500 -0.827 0.000 2.096 116 R HA -0.217 4.121 4.340 -0.002 0.000 0.240 116 R C 2.229 178.217 176.300 -0.520 0.000 1.139 116 R CA 1.932 57.361 56.100 -1.118 0.000 0.952 116 R CB -0.501 28.882 30.300 -1.529 0.000 0.854 116 R HN 0.488 nan 8.270 nan 0.000 0.436 117 A N -0.497 122.088 122.820 -0.392 0.000 2.019 117 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 117 A C 2.041 179.517 177.584 -0.180 0.000 1.164 117 A CA 1.870 53.761 52.037 -0.245 0.000 0.644 117 A CB -0.470 18.406 19.000 -0.207 0.000 0.805 117 A HN 0.486 nan 8.150 nan 0.000 0.449 118 T N -0.721 113.723 114.554 -0.183 0.000 2.894 118 T HA -0.015 4.334 4.350 -0.002 0.000 0.258 118 T C 1.853 176.500 174.700 -0.088 0.000 1.043 118 T CA 1.621 63.646 62.100 -0.125 0.000 1.141 118 T CB -0.268 68.525 68.868 -0.125 0.000 0.873 118 T HN 0.611 nan 8.240 nan 0.000 0.449 119 V N -1.181 118.685 119.914 -0.079 0.000 3.471 119 V HA 0.615 4.733 4.120 -0.002 0.000 0.258 119 V C 0.899 176.992 176.094 -0.000 0.000 1.192 119 V CA 0.379 62.675 62.300 -0.006 0.000 1.116 119 V CB -0.947 30.924 31.823 0.080 0.000 0.792 119 V HN 0.591 nan 8.190 nan 0.000 0.459 120 G N -0.608 108.159 108.800 -0.055 0.000 2.788 120 G HA2 0.273 4.231 3.960 -0.002 0.000 0.686 120 G HA3 0.273 4.231 3.960 -0.002 0.000 0.686 120 G C 0.399 175.286 174.900 -0.022 0.000 1.147 120 G CA -0.330 44.745 45.100 -0.043 0.000 0.755 120 G HN 1.235 nan 8.290 nan 0.000 0.634 121 A N 1.537 124.330 122.820 -0.045 0.000 2.014 121 A HA 0.082 4.401 4.320 -0.002 0.000 0.218 121 A C 2.264 179.898 177.584 0.084 0.000 1.163 121 A CA 2.108 54.138 52.037 -0.011 0.000 0.652 121 A CB -0.184 18.788 19.000 -0.046 0.000 0.808 121 A HN 0.877 nan 8.150 nan 0.000 0.449 122 R N 0.249 120.786 120.500 0.061 0.000 2.189 122 R HA -0.067 4.272 4.340 -0.002 0.000 0.218 122 R C 1.528 177.882 176.300 0.089 0.000 1.074 122 R CA 1.452 57.590 56.100 0.064 0.000 0.991 122 R CB -0.037 30.286 30.300 0.039 0.000 0.883 122 R HN 0.631 nan 8.270 nan 0.000 0.457 123 S N -1.083 114.688 115.700 0.118 0.000 2.540 123 S HA 0.099 4.568 4.470 -0.002 0.000 0.218 123 S C 0.225 174.929 174.600 0.173 0.000 0.977 123 S CA -0.645 57.629 58.200 0.123 0.000 0.918 123 S CB 0.019 63.283 63.200 0.107 0.000 0.806 123 S HN 0.100 nan 8.310 nan 0.000 0.496 124 F N 3.447 123.424 119.950 0.046 0.000 2.418 124 F HA 0.461 4.986 4.527 -0.002 0.000 0.341 124 F C 0.088 175.948 175.800 0.099 0.000 1.120 124 F CA -0.504 57.536 58.000 0.067 0.000 1.232 124 F CB 0.718 39.714 39.000 -0.006 0.000 1.175 124 F HN 0.004 nan 8.300 nan 0.000 0.569 125 D N 3.898 124.026 120.400 -0.455 0.000 2.440 125 D HA 0.192 4.831 4.640 -0.002 0.000 0.252 125 D C 0.152 176.302 176.300 -0.250 0.000 1.180 125 D CA -0.287 53.589 54.000 -0.207 0.000 0.894 125 D CB 0.491 41.218 40.800 -0.121 0.000 1.111 125 D HN 0.572 nan 8.370 nan 0.000 0.544 126 N N 1.984 120.688 118.700 0.006 0.000 2.166 126 N HA -0.147 4.592 4.740 -0.002 0.000 0.186 126 N C 1.151 176.728 175.510 0.112 0.000 1.019 126 N CA 0.947 54.092 53.050 0.158 0.000 0.856 126 N CB 0.204 38.826 38.487 0.225 0.000 0.993 126 N HN 0.432 nan 8.380 nan 0.000 0.426 127 D N 0.229 120.660 120.400 0.052 0.000 2.097 127 D HA -0.051 4.588 4.640 -0.002 0.000 0.195 127 D C 1.857 178.158 176.300 0.002 0.000 0.989 127 D CA 1.289 55.307 54.000 0.030 0.000 0.827 127 D CB -0.149 40.657 40.800 0.010 0.000 0.966 127 D HN 0.267 nan 8.370 nan 0.000 0.456 128 A N -0.340 122.453 122.820 -0.045 0.000 1.877 128 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 128 A C 2.178 179.662 177.584 -0.167 0.000 1.186 128 A CA 1.496 53.452 52.037 -0.135 0.000 0.620 128 A CB -1.443 17.431 19.000 -0.210 0.000 0.822 128 A HN 0.491 nan 8.150 nan 0.000 0.443 129 W N 0.449 121.661 121.300 -0.147 0.000 2.358 129 W HA -0.123 4.535 4.660 -0.002 0.000 0.303 129 W C 2.414 178.922 176.519 -0.018 0.000 1.208 129 W CA 1.336 58.633 57.345 -0.080 0.000 1.274 129 W CB -0.283 29.139 29.460 -0.064 0.000 1.138 129 W HN 0.350 nan 8.180 nan 0.000 0.515 130 N N -0.254 118.571 118.700 0.208 0.000 2.084 130 N HA -0.149 4.590 4.740 -0.002 0.000 0.190 130 N C 1.714 177.261 175.510 0.061 0.000 1.030 130 N CA 1.880 55.011 53.050 0.135 0.000 0.849 130 N CB -0.710 37.843 38.487 0.110 0.000 1.012 130 N HN 0.043 nan 8.380 nan 0.000 0.423 131 S N 0.431 116.140 115.700 0.015 0.000 2.359 131 S HA -0.105 4.363 4.470 -0.002 0.000 0.224 131 S C 2.318 176.888 174.600 -0.050 0.000 1.035 131 S CA 0.904 59.090 58.200 -0.023 0.000 1.018 131 S CB -0.232 62.940 63.200 -0.046 0.000 0.876 131 S HN 0.457 nan 8.310 nan 0.000 0.448 132 c N 1.221 119.764 118.600 -0.095 0.000 2.475 132 c HA 0.167 4.736 4.570 -0.002 0.000 0.279 132 c C 2.670 176.706 174.090 -0.090 0.000 1.322 132 c CA 0.207 56.451 56.329 -0.140 0.000 1.734 132 c CB -1.034 41.313 42.510 -0.272 0.000 2.005 132 c HN 0.514 nan 8.230 nan 0.000 0.495 133 M N 1.574 121.166 119.600 -0.013 0.000 2.175 133 M HA -0.077 4.401 4.480 -0.002 0.000 0.264 133 M C 1.726 178.049 176.300 0.039 0.000 1.063 133 M CA 1.428 56.761 55.300 0.055 0.000 1.119 133 M CB -1.400 31.303 32.600 0.172 0.000 1.377 133 M HN 0.422 nan 8.290 nan 0.000 0.415 134 N N 0.386 119.104 118.700 0.030 0.000 2.188 134 N HA -0.177 4.562 4.740 -0.002 0.000 0.184 134 N C 1.665 177.161 175.510 -0.023 0.000 1.018 134 N CA 0.974 54.034 53.050 0.016 0.000 0.858 134 N CB -0.410 38.087 38.487 0.018 0.000 0.989 134 N HN 0.526 nan 8.380 nan 0.000 0.426 135 Q N 0.575 120.351 119.800 -0.041 0.000 2.084 135 Q HA -0.065 4.273 4.340 -0.002 0.000 0.202 135 Q C 1.960 177.918 176.000 -0.071 0.000 0.978 135 Q CA 1.141 56.908 55.803 -0.060 0.000 0.844 135 Q CB -0.049 28.646 28.738 -0.072 0.000 0.898 135 Q HN 0.338 nan 8.270 nan 0.000 0.426 136 I N 0.418 120.946 120.570 -0.070 0.000 2.113 136 I HA -0.250 3.919 4.170 -0.002 0.000 0.238 136 I C 2.391 178.454 176.117 -0.090 0.000 1.070 136 I CA 1.352 62.603 61.300 -0.081 0.000 1.332 136 I CB -0.420 37.533 38.000 -0.079 0.000 1.044 136 I HN 0.264 nan 8.210 nan 0.000 0.402 137 V N -1.203 118.675 119.914 -0.061 0.000 2.759 137 V HA -0.155 3.964 4.120 -0.002 0.000 0.256 137 V C 2.487 178.450 176.094 -0.219 0.000 1.080 137 V CA 1.673 63.904 62.300 -0.114 0.000 1.101 137 V CB -1.089 30.752 31.823 0.031 0.000 0.698 137 V HN 0.538 nan 8.190 nan 0.000 0.477 138 S N 1.441 117.057 115.700 -0.139 0.000 2.419 138 S HA -0.004 4.465 4.470 -0.002 0.000 0.233 138 S C 1.948 176.455 174.600 -0.155 0.000 1.016 138 S CA 1.374 59.489 58.200 -0.142 0.000 0.974 138 S CB -0.936 62.212 63.200 -0.087 0.000 0.786 138 S HN 0.795 nan 8.310 nan 0.000 0.492 139 G N 0.893 109.608 108.800 -0.142 0.000 2.551 139 G HA2 0.240 4.199 3.960 -0.002 0.000 0.216 139 G HA3 0.240 4.199 3.960 -0.002 0.000 0.216 139 G C 1.316 176.125 174.900 -0.153 0.000 1.137 139 G CA 0.386 45.412 45.100 -0.124 0.000 0.798 139 G HN 0.570 nan 8.290 nan 0.000 0.536 140 I N 1.357 121.790 120.570 -0.229 0.000 2.494 140 I HA 0.037 4.205 4.170 -0.002 0.000 0.250 140 I C 1.401 177.299 176.117 -0.366 0.000 1.112 140 I CA 0.281 61.420 61.300 -0.269 0.000 1.438 140 I CB -0.084 37.718 38.000 -0.330 0.000 1.111 140 I HN 0.145 nan 8.210 nan 0.000 0.431 141 S N 1.159 116.476 115.700 -0.639 0.000 2.528 141 S HA 0.621 5.089 4.470 -0.002 0.000 0.277 141 S C 0.094 174.498 174.600 -0.328 0.000 1.297 141 S CA 0.127 57.821 58.200 -0.843 0.000 1.052 141 S CB 1.067 63.475 63.200 -1.320 0.000 0.917 141 S HN 0.575 nan 8.310 nan 0.000 0.492 142 G N 0.000 108.708 108.800 -0.153 0.000 5.446 142 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 142 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 142 G CA 0.000 45.070 45.100 -0.051 0.000 0.502 142 G HN 0.000 nan 8.290 nan 0.000 0.925