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 1ix1_1_B DATA FIRST_RESID 2 DATA SEQUENCE AILNILEFPD PRLRTIAKPV EVVDDAVRQL IDDMFETMYE APGIGLAATQ DATA SEQUENCE VNVHKRIVVM DLSEDKSEPR VFINPEFEPL TEDMDQYQEG CLSVPGFYEN DATA SEQUENCE VDRPQKVRIK ALDRDGNPFE EVAEGLLAVC IQHECDHLNG KLFVDYLSTL DATA SEQUENCE KRDRIRKKLE KQHRQQAHH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 I N 1.969 122.561 120.570 0.036 0.000 2.416 3 I HA 0.305 4.474 4.170 -0.000 0.000 0.288 3 I C -0.272 175.858 176.117 0.021 0.000 1.051 3 I CA -0.117 61.204 61.300 0.035 0.000 1.375 3 I CB 0.806 38.829 38.000 0.038 0.000 1.407 3 I HN 0.485 nan 8.210 nan 0.000 0.516 4 L N 6.106 127.337 121.223 0.013 0.000 2.344 4 L HA 0.384 4.723 4.340 -0.000 0.000 0.272 4 L C 0.464 177.334 176.870 -0.001 0.000 1.035 4 L CA -0.763 54.077 54.840 -0.000 0.000 0.807 4 L CB 1.077 43.127 42.059 -0.014 0.000 1.237 4 L HN 0.612 nan 8.230 nan 0.000 0.442 5 N N 2.233 120.930 118.700 -0.006 0.000 2.497 5 N HA 0.210 4.950 4.740 -0.000 0.000 0.268 5 N C -0.967 174.537 175.510 -0.009 0.000 1.171 5 N CA -0.223 52.825 53.050 -0.004 0.000 0.948 5 N CB 0.819 39.302 38.487 -0.007 0.000 1.069 5 N HN 0.447 nan 8.380 nan 0.000 0.460 6 I N 4.515 125.086 120.570 0.002 0.000 2.304 6 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 6 I C 0.558 176.684 176.117 0.015 0.000 1.018 6 I CA -0.724 60.578 61.300 0.004 0.000 1.260 6 I CB 1.111 39.123 38.000 0.019 0.000 1.390 6 I HN 0.331 nan 8.210 nan 0.000 0.475 7 L N 6.701 127.932 121.223 0.013 0.000 2.461 7 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 7 L C 0.287 177.204 176.870 0.078 0.000 1.197 7 L CA 0.270 55.129 54.840 0.032 0.000 0.836 7 L CB 0.172 42.258 42.059 0.046 0.000 1.105 7 L HN 0.605 nan 8.230 nan 0.000 0.477 8 E N 1.528 121.780 120.200 0.086 0.000 2.238 8 E HA 0.261 4.611 4.350 -0.000 0.000 0.267 8 E C -1.004 175.752 176.600 0.260 0.000 0.887 8 E CA -0.923 55.594 56.400 0.194 0.000 0.769 8 E CB 2.345 32.188 29.700 0.239 0.000 1.187 8 E HN 0.276 nan 8.360 nan 0.000 0.416 9 F N 5.365 125.394 119.950 0.133 0.000 2.629 9 F HA 0.061 4.588 4.527 -0.000 0.000 0.377 9 F C -1.634 174.250 175.800 0.139 0.000 1.101 9 F CA -1.529 56.517 58.000 0.077 0.000 1.301 9 F CB 0.756 39.755 39.000 -0.002 0.000 1.062 9 F HN 0.284 nan 8.300 nan 0.000 0.583 10 P HA -0.006 nan 4.420 nan 0.000 0.243 10 P C -0.609 176.626 177.300 -0.107 0.000 1.672 10 P CA -0.168 62.608 63.100 -0.540 0.000 1.000 10 P CB -0.230 30.987 31.700 -0.805 0.000 1.562 11 D N 3.042 123.449 120.400 0.010 0.000 2.502 11 D HA -0.038 4.602 4.640 -0.000 0.000 0.249 11 D C -0.819 175.508 176.300 0.045 0.000 1.188 11 D CA -1.327 52.686 54.000 0.020 0.000 0.890 11 D CB 1.020 41.840 40.800 0.034 0.000 1.140 11 D HN 0.149 nan 8.370 nan 0.000 0.505 12 P HA -0.157 nan 4.420 nan 0.000 0.221 12 P C 1.035 178.349 177.300 0.023 0.000 1.145 12 P CA 0.810 63.920 63.100 0.017 0.000 0.795 12 P CB 0.268 31.965 31.700 -0.006 0.000 0.775 13 R N -0.452 120.072 120.500 0.039 0.000 2.189 13 R HA 0.042 4.382 4.340 -0.000 0.000 0.223 13 R C 2.350 178.715 176.300 0.108 0.000 1.092 13 R CA 0.606 56.738 56.100 0.054 0.000 0.989 13 R CB -0.688 29.682 30.300 0.116 0.000 0.876 13 R HN 0.269 nan 8.270 nan 0.000 0.457 14 L N 0.411 121.708 121.223 0.123 0.000 2.551 14 L HA -0.057 4.283 4.340 -0.000 0.000 0.228 14 L C 1.630 178.572 176.870 0.121 0.000 1.153 14 L CA 0.591 55.526 54.840 0.158 0.000 0.851 14 L CB -0.022 42.148 42.059 0.185 0.000 0.959 14 L HN 0.035 nan 8.230 nan 0.000 0.451 15 R N -0.927 119.610 120.500 0.061 0.000 2.334 15 R HA 0.157 4.496 4.340 -0.000 0.000 0.216 15 R C 0.374 176.662 176.300 -0.021 0.000 0.905 15 R CA 0.058 56.172 56.100 0.023 0.000 1.064 15 R CB -0.587 29.719 30.300 0.010 0.000 1.046 15 R HN 0.113 nan 8.270 nan 0.000 0.508 16 T N 2.193 116.705 114.554 -0.069 0.000 2.901 16 T HA 0.250 4.600 4.350 -0.000 0.000 0.301 16 T C 0.858 175.520 174.700 -0.063 0.000 1.012 16 T CA -0.012 61.980 62.100 -0.181 0.000 1.135 16 T CB 1.104 69.593 68.868 -0.633 0.000 0.936 16 T HN -0.009 nan 8.240 nan 0.000 0.539 17 I N 2.841 123.380 120.570 -0.052 0.000 2.396 17 I HA 0.344 4.513 4.170 -0.000 0.000 0.289 17 I C 0.957 177.092 176.117 0.030 0.000 1.056 17 I CA -0.724 60.577 61.300 0.001 0.000 1.365 17 I CB 0.651 38.645 38.000 -0.010 0.000 1.407 17 I HN 0.651 nan 8.210 nan 0.000 0.509 18 A N 7.549 130.415 122.820 0.077 0.000 2.407 18 A HA 0.319 4.639 4.320 -0.000 0.000 0.248 18 A C 0.032 177.654 177.584 0.064 0.000 1.082 18 A CA -0.355 51.745 52.037 0.104 0.000 0.785 18 A CB 0.267 19.333 19.000 0.109 0.000 1.020 18 A HN 0.708 nan 8.150 nan 0.000 0.489 19 K N 2.311 122.751 120.400 0.066 0.000 2.143 19 K HA 0.394 4.714 4.320 -0.000 0.000 0.272 19 K C -2.648 173.974 176.600 0.037 0.000 1.001 19 K CA -1.598 54.714 56.287 0.042 0.000 0.915 19 K CB 0.728 33.252 32.500 0.041 0.000 1.047 19 K HN 0.409 nan 8.250 nan 0.000 0.458 20 P HA -0.037 nan 4.420 nan 0.000 0.268 20 P C -0.719 176.596 177.300 0.026 0.000 1.208 20 P CA -0.297 62.818 63.100 0.026 0.000 0.777 20 P CB 0.486 32.196 31.700 0.017 0.000 0.875 21 V N 3.251 123.182 119.914 0.028 0.000 2.461 21 V HA 0.058 4.178 4.120 -0.000 0.000 0.275 21 V C 1.332 177.441 176.094 0.025 0.000 1.047 21 V CA 0.442 62.759 62.300 0.028 0.000 0.955 21 V CB 0.553 32.395 31.823 0.032 0.000 0.988 21 V HN 0.603 nan 8.190 nan 0.000 0.471 22 E N 3.150 123.363 120.200 0.022 0.000 2.276 22 E HA 0.134 4.484 4.350 -0.000 0.000 0.193 22 E C 0.076 176.688 176.600 0.020 0.000 0.983 22 E CA 0.454 56.865 56.400 0.019 0.000 0.861 22 E CB 1.240 30.950 29.700 0.016 0.000 0.817 22 E HN 0.431 nan 8.360 nan 0.000 0.485 23 V N 0.980 120.907 119.914 0.022 0.000 2.711 23 V HA 0.178 4.298 4.120 -0.000 0.000 0.304 23 V C -1.232 174.877 176.094 0.025 0.000 1.097 23 V CA -0.775 61.538 62.300 0.022 0.000 0.906 23 V CB 2.022 33.856 31.823 0.019 0.000 1.015 23 V HN -0.203 nan 8.190 nan 0.000 0.427 24 V N 7.422 127.354 119.914 0.029 0.000 2.267 24 V HA 0.317 4.437 4.120 -0.000 0.000 0.254 24 V C 0.173 176.284 176.094 0.028 0.000 1.144 24 V CA -0.254 62.065 62.300 0.032 0.000 0.992 24 V CB 0.146 31.992 31.823 0.040 0.000 1.199 24 V HN 1.024 nan 8.190 nan 0.000 0.493 25 D N 1.378 121.793 120.400 0.024 0.000 2.539 25 D HA 0.195 4.835 4.640 -0.000 0.000 0.276 25 D C 0.726 177.040 176.300 0.023 0.000 1.206 25 D CA -0.812 53.201 54.000 0.021 0.000 1.081 25 D CB 0.770 41.581 40.800 0.018 0.000 1.142 25 D HN 0.125 nan 8.370 nan 0.000 0.595 26 D N -1.279 119.133 120.400 0.020 0.000 2.219 26 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 26 D C 1.925 178.239 176.300 0.023 0.000 0.970 26 D CA 1.705 55.718 54.000 0.022 0.000 0.851 26 D CB -0.201 40.610 40.800 0.018 0.000 0.943 26 D HN 0.464 nan 8.370 nan 0.000 0.488 27 A N -0.143 122.689 122.820 0.020 0.000 1.902 27 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 27 A C 2.344 179.940 177.584 0.020 0.000 1.181 27 A CA 1.037 53.084 52.037 0.018 0.000 0.623 27 A CB -0.687 18.322 19.000 0.015 0.000 0.818 27 A HN 0.155 nan 8.150 nan 0.000 0.443 28 V N -0.109 119.818 119.914 0.022 0.000 2.358 28 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 28 V C 2.606 178.719 176.094 0.032 0.000 1.047 28 V CA 2.148 64.462 62.300 0.023 0.000 1.035 28 V CB -0.764 31.074 31.823 0.026 0.000 0.658 28 V HN 0.512 nan 8.190 nan 0.000 0.452 29 R N -0.417 120.106 120.500 0.038 0.000 2.148 29 R HA -0.184 4.156 4.340 -0.000 0.000 0.227 29 R C 2.369 178.704 176.300 0.060 0.000 1.103 29 R CA 1.325 57.457 56.100 0.054 0.000 0.983 29 R CB -0.217 30.113 30.300 0.049 0.000 0.874 29 R HN 0.461 nan 8.270 nan 0.000 0.451 30 Q N 1.100 120.926 119.800 0.043 0.000 2.079 30 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 30 Q C 1.889 177.914 176.000 0.042 0.000 0.974 30 Q CA 1.333 57.162 55.803 0.043 0.000 0.840 30 Q CB -0.266 28.490 28.738 0.029 0.000 0.898 30 Q HN 0.255 nan 8.270 nan 0.000 0.430 31 L N -0.139 121.100 121.223 0.027 0.000 2.046 31 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 31 L C 2.032 178.909 176.870 0.012 0.000 1.077 31 L CA 1.686 56.532 54.840 0.010 0.000 0.747 31 L CB -0.567 41.489 42.059 -0.005 0.000 0.896 31 L HN 0.384 nan 8.230 nan 0.000 0.432 32 I N -0.264 120.324 120.570 0.030 0.000 2.208 32 I HA -0.296 3.873 4.170 -0.000 0.000 0.245 32 I C 2.090 178.297 176.117 0.151 0.000 1.097 32 I CA 1.495 62.816 61.300 0.035 0.000 1.363 32 I CB -0.578 37.476 38.000 0.090 0.000 1.051 32 I HN 0.320 nan 8.210 nan 0.000 0.413 33 D N 0.788 121.299 120.400 0.185 0.000 2.144 33 D HA -0.169 4.470 4.640 -0.000 0.000 0.199 33 D C 1.760 178.167 176.300 0.179 0.000 0.984 33 D CA 1.240 55.378 54.000 0.229 0.000 0.834 33 D CB -0.272 40.610 40.800 0.136 0.000 0.955 33 D HN 0.300 nan 8.370 nan 0.000 0.465 34 D N -0.122 120.336 120.400 0.097 0.000 2.144 34 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 34 D C 2.204 178.530 176.300 0.044 0.000 0.978 34 D CA 0.552 54.591 54.000 0.065 0.000 0.833 34 D CB -0.191 40.628 40.800 0.031 0.000 0.961 34 D HN 0.259 nan 8.370 nan 0.000 0.470 35 M N -0.567 119.029 119.600 -0.006 0.000 2.117 35 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 35 M C 1.937 178.173 176.300 -0.107 0.000 1.065 35 M CA 1.084 56.327 55.300 -0.096 0.000 1.114 35 M CB -0.225 32.260 32.600 -0.193 0.000 1.361 35 M HN -0.062 nan 8.290 nan 0.000 0.408 36 F N 0.630 120.537 119.950 -0.071 0.000 2.102 36 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 36 F C 2.539 178.300 175.800 -0.064 0.000 1.105 36 F CA 1.843 59.744 58.000 -0.165 0.000 1.239 36 F CB -0.650 38.319 39.000 -0.051 0.000 0.991 36 F HN 0.240 nan 8.300 nan 0.000 0.474 37 E N -0.451 119.910 120.200 0.269 0.000 2.077 37 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 37 E C 2.020 178.717 176.600 0.161 0.000 0.989 37 E CA 1.877 58.421 56.400 0.240 0.000 0.800 37 E CB -0.101 29.695 29.700 0.160 0.000 0.746 37 E HN 0.299 nan 8.360 nan 0.000 0.452 38 T N 1.217 115.822 114.554 0.085 0.000 2.708 38 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 38 T C 1.796 176.518 174.700 0.037 0.000 1.037 38 T CA 1.480 63.608 62.100 0.047 0.000 1.146 38 T CB -0.226 68.647 68.868 0.007 0.000 0.865 38 T HN 0.261 nan 8.240 nan 0.000 0.435 39 M N -0.097 119.491 119.600 -0.020 0.000 2.086 39 M HA -0.145 4.334 4.480 -0.000 0.000 0.261 39 M C 1.887 178.201 176.300 0.022 0.000 1.067 39 M CA 1.813 57.075 55.300 -0.064 0.000 1.116 39 M CB -0.259 32.215 32.600 -0.210 0.000 1.348 39 M HN 0.235 nan 8.290 nan 0.000 0.407 40 Y N 0.482 120.844 120.300 0.104 0.000 2.274 40 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 40 Y C 2.554 178.490 175.900 0.059 0.000 1.145 40 Y CA 1.383 59.534 58.100 0.086 0.000 1.203 40 Y CB -0.661 37.852 38.460 0.088 0.000 0.984 40 Y HN 0.371 nan 8.280 nan 0.000 0.533 41 E N 0.262 120.587 120.200 0.208 0.000 2.216 41 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 41 E C 2.243 178.902 176.600 0.098 0.000 0.988 41 E CA 0.716 57.194 56.400 0.130 0.000 0.834 41 E CB 0.019 29.781 29.700 0.103 0.000 0.772 41 E HN 0.361 nan 8.360 nan 0.000 0.479 42 A N 2.115 124.990 122.820 0.092 0.000 1.859 42 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 42 A C -0.846 176.786 177.584 0.080 0.000 1.209 42 A CA 1.544 53.627 52.037 0.076 0.000 0.639 42 A CB -1.698 17.341 19.000 0.065 0.000 0.835 42 A HN 0.332 nan 8.150 nan 0.000 0.450 43 P HA 0.612 nan 4.420 nan 0.000 0.289 43 P C -0.515 176.835 177.300 0.085 0.000 1.293 43 P CA -0.077 63.084 63.100 0.101 0.000 0.897 43 P CB 1.974 33.744 31.700 0.118 0.000 1.166 44 G N -0.222 108.620 108.800 0.069 0.000 2.694 44 G HA2 0.511 4.471 3.960 -0.000 0.000 0.290 44 G HA3 0.511 4.471 3.960 -0.000 0.000 0.290 44 G C 0.207 175.121 174.900 0.023 0.000 1.386 44 G CA -0.936 44.188 45.100 0.039 0.000 0.872 44 G HN 0.538 nan 8.290 nan 0.000 0.475 45 I N -2.115 118.454 120.570 -0.002 0.000 3.956 45 I HA 0.560 4.730 4.170 -0.000 0.000 0.333 45 I C 0.610 176.707 176.117 -0.033 0.000 1.302 45 I CA -0.099 61.201 61.300 0.000 0.000 1.122 45 I CB 0.571 38.570 38.000 -0.001 0.000 1.013 45 I HN 0.577 nan 8.210 nan 0.000 0.405 46 G N 1.392 110.153 108.800 -0.065 0.000 2.677 46 G HA2 0.656 4.616 3.960 -0.000 0.000 0.291 46 G HA3 0.656 4.616 3.960 -0.000 0.000 0.291 46 G C -2.196 172.656 174.900 -0.079 0.000 1.435 46 G CA -0.569 44.487 45.100 -0.072 0.000 0.826 46 G HN 0.074 nan 8.290 nan 0.000 0.491 47 L N 0.160 121.327 121.223 -0.094 0.000 2.592 47 L HA 0.807 5.147 4.340 -0.000 0.000 0.258 47 L C -0.467 176.341 176.870 -0.103 0.000 0.926 47 L CA -0.343 54.432 54.840 -0.108 0.000 0.885 47 L CB 1.853 43.820 42.059 -0.153 0.000 1.380 47 L HN 1.259 nan 8.230 nan 0.000 0.415 48 A N 3.002 125.756 122.820 -0.111 0.000 2.325 48 A HA 0.790 5.110 4.320 -0.000 0.000 0.333 48 A C 0.977 178.497 177.584 -0.106 0.000 1.155 48 A CA -0.004 51.990 52.037 -0.072 0.000 0.814 48 A CB 1.435 20.431 19.000 -0.006 0.000 1.206 48 A HN 1.344 nan 8.150 nan 0.000 0.482 49 A N 1.421 124.196 122.820 -0.075 0.000 1.986 49 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 49 A C 2.005 179.508 177.584 -0.135 0.000 1.171 49 A CA 2.676 54.654 52.037 -0.098 0.000 0.640 49 A CB -1.171 17.784 19.000 -0.074 0.000 0.811 49 A HN 0.845 nan 8.150 nan 0.000 0.451 50 T N 0.161 114.667 114.554 -0.080 0.000 2.737 50 T HA -0.229 4.120 4.350 -0.000 0.000 0.269 50 T C 1.904 176.558 174.700 -0.077 0.000 1.040 50 T CA 1.840 63.918 62.100 -0.038 0.000 1.142 50 T CB -0.307 68.634 68.868 0.121 0.000 0.861 50 T HN 0.683 nan 8.240 nan 0.000 0.456 51 Q N 0.490 120.207 119.800 -0.138 0.000 2.291 51 Q HA -0.027 4.313 4.340 -0.000 0.000 0.205 51 Q C 1.999 177.945 176.000 -0.090 0.000 0.970 51 Q CA 0.950 56.671 55.803 -0.137 0.000 0.876 51 Q CB -0.114 28.484 28.738 -0.233 0.000 0.935 51 Q HN 0.590 nan 8.270 nan 0.000 0.455 52 V N -2.560 117.286 119.914 -0.112 0.000 3.177 52 V HA 0.222 4.342 4.120 -0.000 0.000 0.342 52 V C 0.337 176.357 176.094 -0.122 0.000 1.379 52 V CA 0.034 62.279 62.300 -0.093 0.000 1.191 52 V CB -0.534 31.239 31.823 -0.083 0.000 1.167 52 V HN 0.478 nan 8.190 nan 0.000 0.471 53 N N -0.402 118.193 118.700 -0.175 0.000 2.776 53 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 53 N C -0.441 174.787 175.510 -0.470 0.000 1.112 53 N CA 0.640 53.533 53.050 -0.262 0.000 0.733 53 N CB -0.493 37.951 38.487 -0.071 0.000 1.097 53 N HN 0.505 nan 8.380 nan 0.000 0.558 54 V N 2.418 122.034 119.914 -0.496 0.000 2.326 54 V HA 0.237 4.357 4.120 -0.000 0.000 0.281 54 V C 0.083 175.914 176.094 -0.438 0.000 1.015 54 V CA -0.580 61.504 62.300 -0.361 0.000 0.823 54 V CB 1.293 33.016 31.823 -0.166 0.000 1.009 54 V HN 0.190 nan 8.190 nan 0.000 0.436 55 H N 4.466 123.538 119.070 0.004 0.000 2.799 55 H HA 0.404 4.960 4.556 -0.000 0.000 0.225 55 H C -0.090 175.244 175.328 0.010 0.000 1.904 55 H CA -0.091 55.962 56.048 0.008 0.000 1.344 55 H CB 0.115 29.883 29.762 0.009 0.000 1.744 55 H HN 0.542 nan 8.280 nan 0.000 0.542 56 K N 1.109 121.535 120.400 0.043 0.000 2.385 56 K HA 0.397 4.717 4.320 -0.000 0.000 0.248 56 K C 0.172 176.795 176.600 0.038 0.000 0.955 56 K CA -0.945 55.365 56.287 0.039 0.000 0.816 56 K CB 2.456 34.966 32.500 0.016 0.000 1.250 56 K HN 0.252 nan 8.250 nan 0.000 0.434 57 R N 2.440 122.967 120.500 0.044 0.000 2.893 57 R HA 0.268 4.608 4.340 -0.000 0.000 0.243 57 R C -0.422 175.909 176.300 0.052 0.000 1.481 57 R CA 0.198 56.328 56.100 0.050 0.000 1.250 57 R CB -0.680 29.650 30.300 0.049 0.000 1.213 57 R HN 0.380 nan 8.270 nan 0.000 0.609 58 I N 1.401 121.996 120.570 0.041 0.000 2.533 58 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 58 I C -0.617 175.516 176.117 0.027 0.000 1.056 58 I CA -1.145 60.177 61.300 0.038 0.000 1.057 58 I CB 2.467 40.470 38.000 0.005 0.000 1.240 58 I HN 0.018 nan 8.210 nan 0.000 0.423 59 V N 5.979 125.932 119.914 0.064 0.000 2.709 59 V HA 0.588 4.707 4.120 -0.000 0.000 0.308 59 V C -0.376 175.733 176.094 0.026 0.000 1.062 59 V CA -0.725 61.606 62.300 0.052 0.000 0.901 59 V CB 2.473 34.364 31.823 0.113 0.000 1.003 59 V HN 0.525 nan 8.190 nan 0.000 0.425 60 V N 2.125 121.947 119.914 -0.154 0.000 2.960 60 V HA 0.901 5.021 4.120 -0.000 0.000 0.315 60 V C -0.602 175.387 176.094 -0.174 0.000 1.087 60 V CA -0.679 61.379 62.300 -0.403 0.000 0.982 60 V CB 2.089 33.172 31.823 -1.232 0.000 1.039 60 V HN 0.951 nan 8.190 nan 0.000 0.437 61 M N 2.134 121.727 119.600 -0.011 0.000 2.562 61 M HA 0.549 5.029 4.480 -0.000 0.000 0.281 61 M C -2.743 173.700 176.300 0.238 0.000 1.195 61 M CA -0.217 55.153 55.300 0.117 0.000 0.888 61 M CB 2.379 35.116 32.600 0.229 0.000 1.731 61 M HN 1.032 nan 8.290 nan 0.000 0.493 62 D N 3.596 124.096 120.400 0.166 0.000 2.452 62 D HA 0.296 4.936 4.640 -0.000 0.000 0.226 62 D C -0.604 175.784 176.300 0.145 0.000 1.366 62 D CA -0.241 53.882 54.000 0.205 0.000 0.986 62 D CB 1.213 42.210 40.800 0.329 0.000 1.420 62 D HN 0.699 nan 8.370 nan 0.000 0.583 63 L N 1.714 123.003 121.223 0.111 0.000 2.591 63 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 63 L C 1.327 178.238 176.870 0.068 0.000 1.133 63 L CA -0.016 54.866 54.840 0.070 0.000 0.880 63 L CB -0.282 41.804 42.059 0.045 0.000 1.033 63 L HN 0.250 nan 8.230 nan 0.000 0.450 64 S N -1.020 114.731 115.700 0.085 0.000 2.614 64 S HA 0.144 4.614 4.470 -0.000 0.000 0.265 64 S C 0.855 175.492 174.600 0.063 0.000 1.303 64 S CA -0.638 57.600 58.200 0.063 0.000 1.000 64 S CB 1.396 64.628 63.200 0.054 0.000 0.935 64 S HN 0.227 nan 8.310 nan 0.000 0.551 65 E N 0.548 120.771 120.200 0.038 0.000 2.170 65 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 65 E C 0.595 177.207 176.600 0.020 0.000 0.981 65 E CA 0.943 57.362 56.400 0.031 0.000 0.830 65 E CB -0.131 29.580 29.700 0.018 0.000 0.775 65 E HN 0.880 nan 8.360 nan 0.000 0.470 66 D N 1.024 121.427 120.400 0.006 0.000 2.336 66 D HA -0.015 4.625 4.640 -0.000 0.000 0.228 66 D C -0.372 175.896 176.300 -0.053 0.000 1.120 66 D CA -0.111 53.875 54.000 -0.023 0.000 0.839 66 D CB -0.205 40.578 40.800 -0.029 0.000 0.932 66 D HN -0.091 nan 8.370 nan 0.000 0.509 67 K N 0.145 120.539 120.400 -0.010 0.000 3.278 67 K HA -0.163 4.157 4.320 -0.000 0.000 0.270 67 K C 0.161 176.693 176.600 -0.112 0.000 0.955 67 K CA 0.843 57.111 56.287 -0.032 0.000 0.723 67 K CB -2.129 30.200 32.500 -0.285 0.000 1.382 67 K HN 0.412 nan 8.250 nan 0.000 0.461 68 S N -1.327 114.359 115.700 -0.022 0.000 2.846 68 S HA 0.157 4.627 4.470 -0.000 0.000 0.249 68 S C -0.027 174.568 174.600 -0.008 0.000 1.028 68 S CA -0.734 57.439 58.200 -0.044 0.000 1.043 68 S CB 0.531 63.701 63.200 -0.050 0.000 0.990 68 S HN 0.352 nan 8.310 nan 0.000 0.564 69 E N 3.137 123.364 120.200 0.046 0.000 3.651 69 E HA 0.257 4.607 4.350 -0.000 0.000 0.220 69 E C -2.873 173.778 176.600 0.084 0.000 1.222 69 E CA -1.872 54.554 56.400 0.043 0.000 1.114 69 E CB 1.374 31.103 29.700 0.048 0.000 1.278 69 E HN 0.428 nan 8.360 nan 0.000 0.412 70 P HA 0.086 nan 4.420 nan 0.000 0.271 70 P C -0.552 176.821 177.300 0.122 0.000 1.216 70 P CA -0.060 63.075 63.100 0.060 0.000 0.771 70 P CB 1.023 32.475 31.700 -0.414 0.000 0.864 71 R N 1.487 122.159 120.500 0.287 0.000 2.686 71 R HA 0.644 4.984 4.340 -0.000 0.000 0.283 71 R C -1.006 175.349 176.300 0.092 0.000 0.978 71 R CA -1.121 55.025 56.100 0.075 0.000 0.897 71 R CB 2.325 32.659 30.300 0.057 0.000 1.192 71 R HN 0.234 nan 8.270 nan 0.000 0.457 72 V N 3.354 123.165 119.914 -0.171 0.000 2.540 72 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 72 V C -1.144 174.767 176.094 -0.304 0.000 1.035 72 V CA -0.681 61.562 62.300 -0.095 0.000 0.873 72 V CB 1.555 33.399 31.823 0.036 0.000 0.992 72 V HN 0.562 nan 8.190 nan 0.000 0.428 73 F N 4.803 124.834 119.950 0.135 0.000 2.553 73 F HA 0.618 5.145 4.527 -0.000 0.000 0.335 73 F C -0.087 175.763 175.800 0.083 0.000 1.148 73 F CA -0.402 57.694 58.000 0.159 0.000 0.963 73 F CB 1.402 40.476 39.000 0.122 0.000 1.217 73 F HN 0.211 nan 8.300 nan 0.000 0.441 74 I N 3.676 124.377 120.570 0.218 0.000 2.412 74 I HA 0.287 4.457 4.170 -0.000 0.000 0.296 74 I C -0.232 175.945 176.117 0.099 0.000 0.987 74 I CA -0.840 60.539 61.300 0.131 0.000 1.180 74 I CB 1.261 39.320 38.000 0.097 0.000 1.340 74 I HN 0.563 nan 8.210 nan 0.000 0.455 75 N N 3.402 122.146 118.700 0.074 0.000 2.725 75 N HA -0.124 4.616 4.740 -0.000 0.000 0.251 75 N C -2.379 173.154 175.510 0.038 0.000 1.031 75 N CA 0.287 53.364 53.050 0.045 0.000 0.720 75 N CB -1.376 37.127 38.487 0.027 0.000 0.930 75 N HN 0.413 nan 8.380 nan 0.000 0.543 76 P HA 0.159 nan 4.420 nan 0.000 0.275 76 P C -0.084 177.234 177.300 0.031 0.000 1.228 76 P CA 0.313 63.446 63.100 0.054 0.000 0.786 76 P CB 0.977 32.723 31.700 0.076 0.000 0.927 77 E N 1.608 121.819 120.200 0.019 0.000 2.412 77 E HA 0.674 5.024 4.350 -0.000 0.000 0.279 77 E C -1.366 175.270 176.600 0.061 0.000 0.984 77 E CA -0.945 55.449 56.400 -0.011 0.000 0.788 77 E CB 1.672 31.331 29.700 -0.068 0.000 1.277 77 E HN 0.393 nan 8.360 nan 0.000 0.455 78 F N -0.922 118.997 119.950 -0.053 0.000 2.626 78 F HA 0.730 5.257 4.527 -0.000 0.000 0.311 78 F C -1.316 174.464 175.800 -0.034 0.000 1.088 78 F CA -0.951 57.018 58.000 -0.051 0.000 0.949 78 F CB 2.210 41.171 39.000 -0.065 0.000 1.322 78 F HN 0.597 nan 8.300 nan 0.000 0.461 79 E N 2.752 123.044 120.200 0.153 0.000 2.263 79 E HA 0.493 4.843 4.350 -0.000 0.000 0.268 79 E C -3.013 173.696 176.600 0.180 0.000 0.884 79 E CA -2.598 53.836 56.400 0.057 0.000 0.766 79 E CB 2.514 32.212 29.700 -0.002 0.000 1.196 79 E HN 0.397 nan 8.360 nan 0.000 0.416 80 P HA 0.017 nan 4.420 nan 0.000 0.266 80 P C -0.075 177.273 177.300 0.079 0.000 1.195 80 P CA 0.271 63.458 63.100 0.144 0.000 0.768 80 P CB 0.547 32.321 31.700 0.123 0.000 0.838 81 L N 0.825 122.085 121.223 0.061 0.000 2.693 81 L HA 0.247 4.587 4.340 -0.000 0.000 0.235 81 L C 0.889 177.778 176.870 0.031 0.000 1.127 81 L CA 0.369 55.234 54.840 0.041 0.000 0.914 81 L CB 0.394 42.475 42.059 0.037 0.000 1.193 81 L HN 0.435 nan 8.230 nan 0.000 0.502 82 T N -1.836 112.738 114.554 0.032 0.000 2.802 82 T HA 0.204 4.554 4.350 -0.000 0.000 0.311 82 T C -0.085 174.631 174.700 0.027 0.000 1.405 82 T CA -0.424 61.691 62.100 0.024 0.000 1.016 82 T CB 1.689 70.568 68.868 0.018 0.000 1.352 82 T HN 0.130 nan 8.240 nan 0.000 0.498 83 E N 0.560 120.773 120.200 0.022 0.000 2.474 83 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 83 E C -0.542 176.070 176.600 0.020 0.000 1.041 83 E CA -0.054 56.360 56.400 0.023 0.000 0.874 83 E CB 0.266 29.978 29.700 0.020 0.000 0.914 83 E HN 0.547 nan 8.360 nan 0.000 0.498 84 D N 0.846 121.256 120.400 0.016 0.000 2.414 84 D HA 0.078 4.718 4.640 -0.000 0.000 0.242 84 D C -0.069 176.238 176.300 0.010 0.000 1.129 84 D CA 0.739 54.746 54.000 0.012 0.000 0.885 84 D CB 0.622 41.428 40.800 0.010 0.000 1.198 84 D HN -0.165 nan 8.370 nan 0.000 0.437 85 M N 1.765 121.370 119.600 0.009 0.000 2.465 85 M HA 0.389 4.868 4.480 -0.000 0.000 0.316 85 M C -0.923 175.379 176.300 0.003 0.000 1.121 85 M CA -0.731 54.571 55.300 0.004 0.000 0.934 85 M CB 1.980 34.585 32.600 0.008 0.000 1.692 85 M HN 0.227 nan 8.290 nan 0.000 0.444 86 D N 1.361 121.760 120.400 -0.002 0.000 2.340 86 D HA 0.388 5.028 4.640 -0.000 0.000 0.240 86 D C -0.855 175.457 176.300 0.020 0.000 1.001 86 D CA -0.316 53.691 54.000 0.012 0.000 0.888 86 D CB 2.199 43.010 40.800 0.018 0.000 1.310 86 D HN 0.477 nan 8.370 nan 0.000 0.474 87 Q N 1.294 121.116 119.800 0.035 0.000 2.316 87 Q HA 0.417 4.757 4.340 -0.000 0.000 0.264 87 Q C -1.842 174.208 176.000 0.083 0.000 0.987 87 Q CA -0.719 55.106 55.803 0.038 0.000 0.852 87 Q CB 1.425 30.171 28.738 0.013 0.000 1.287 87 Q HN 0.535 nan 8.270 nan 0.000 0.448 88 Y N 1.609 121.878 120.300 -0.052 0.000 2.470 88 Y HA 0.193 4.742 4.550 -0.000 0.000 0.341 88 Y C -1.181 174.689 175.900 -0.050 0.000 1.021 88 Y CA -0.718 57.350 58.100 -0.054 0.000 1.025 88 Y CB 2.204 40.619 38.460 -0.074 0.000 1.266 88 Y HN 0.592 nan 8.280 nan 0.000 0.448 89 Q N 4.757 124.376 119.800 -0.302 0.000 2.344 89 Q HA 0.223 4.563 4.340 -0.000 0.000 0.253 89 Q C -1.017 175.011 176.000 0.046 0.000 1.050 89 Q CA -0.126 55.616 55.803 -0.101 0.000 0.912 89 Q CB 0.572 29.225 28.738 -0.141 0.000 1.258 89 Q HN 0.663 nan 8.270 nan 0.000 0.443 90 E N 1.652 121.865 120.200 0.022 0.000 2.242 90 E HA 0.572 4.922 4.350 -0.000 0.000 0.275 90 E C -0.414 175.943 176.600 -0.406 0.000 1.002 90 E CA -0.627 55.696 56.400 -0.127 0.000 0.841 90 E CB 1.580 31.115 29.700 -0.275 0.000 1.109 90 E HN 0.680 nan 8.360 nan 0.000 0.394 91 G N 0.171 108.812 108.800 -0.264 0.000 2.600 91 G HA2 0.543 4.503 3.960 -0.000 0.000 0.303 91 G HA3 0.543 4.503 3.960 -0.000 0.000 0.303 91 G C -1.514 173.272 174.900 -0.191 0.000 1.253 91 G CA -0.400 44.514 45.100 -0.310 0.000 0.974 91 G HN 0.593 nan 8.290 nan 0.000 0.483 92 C N 1.199 120.526 119.300 0.044 0.000 2.782 92 C HA 0.469 4.929 4.460 -0.000 0.000 0.328 92 C C 1.460 176.588 174.990 0.231 0.000 1.145 92 C CA -0.658 58.531 59.018 0.286 0.000 1.358 92 C CB 0.358 28.467 27.740 0.615 0.000 1.841 92 C HN 0.745 nan 8.230 nan 0.000 0.477 93 L N 3.027 124.366 121.223 0.194 0.000 2.275 93 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 93 L C 2.165 179.138 176.870 0.171 0.000 1.119 93 L CA 1.259 56.186 54.840 0.144 0.000 0.790 93 L CB -0.221 41.891 42.059 0.088 0.000 0.919 93 L HN 0.780 nan 8.230 nan 0.000 0.443 94 S N -1.127 114.705 115.700 0.221 0.000 2.593 94 S HA 0.089 4.559 4.470 -0.000 0.000 0.217 94 S C 0.775 175.544 174.600 0.282 0.000 0.966 94 S CA 0.123 58.461 58.200 0.230 0.000 0.914 94 S CB 0.448 63.789 63.200 0.236 0.000 0.776 94 S HN 0.126 nan 8.310 nan 0.000 0.523 95 V N 3.350 123.443 119.914 0.298 0.000 2.575 95 V HA 0.242 4.362 4.120 -0.000 0.000 0.281 95 V C -2.675 173.642 176.094 0.372 0.000 1.087 95 V CA -1.878 60.613 62.300 0.319 0.000 1.193 95 V CB 0.399 32.356 31.823 0.225 0.000 1.426 95 V HN 0.131 nan 8.190 nan 0.000 0.623 96 P HA 0.118 nan 4.420 nan 0.000 0.262 96 P C 1.062 178.421 177.300 0.098 0.000 1.182 96 P CA 1.823 65.034 63.100 0.185 0.000 0.761 96 P CB 1.065 32.867 31.700 0.170 0.000 0.795 97 G N 2.000 110.745 108.800 -0.092 0.000 2.195 97 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.246 97 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.246 97 G C -0.302 174.236 174.900 -0.603 0.000 0.984 97 G CA -0.393 44.529 45.100 -0.296 0.000 0.633 97 G HN 0.451 nan 8.290 nan 0.000 0.525 98 F N 0.044 119.813 119.950 -0.300 0.000 2.495 98 F HA 0.772 5.299 4.527 -0.000 0.000 0.327 98 F C -0.130 175.348 175.800 -0.536 0.000 1.103 98 F CA -1.247 56.636 58.000 -0.196 0.000 0.949 98 F CB 1.595 40.619 39.000 0.040 0.000 1.142 98 F HN 0.017 nan 8.300 nan 0.000 0.457 99 Y N 1.488 121.970 120.300 0.304 0.000 2.354 99 Y HA 0.541 5.090 4.550 -0.000 0.000 0.330 99 Y C -0.417 175.590 175.900 0.179 0.000 1.011 99 Y CA -0.983 57.206 58.100 0.149 0.000 1.099 99 Y CB 1.656 40.139 38.460 0.038 0.000 1.179 99 Y HN 0.435 nan 8.280 nan 0.000 0.442 100 E N 1.429 121.796 120.200 0.278 0.000 2.367 100 E HA 0.311 4.660 4.350 -0.000 0.000 0.273 100 E C -1.245 175.452 176.600 0.162 0.000 0.903 100 E CA -1.138 55.419 56.400 0.262 0.000 0.764 100 E CB 1.890 31.818 29.700 0.379 0.000 1.252 100 E HN 0.536 nan 8.360 nan 0.000 0.446 101 N N 0.420 119.191 118.700 0.118 0.000 2.513 101 N HA 0.244 4.984 4.740 -0.000 0.000 0.268 101 N C -0.646 174.916 175.510 0.086 0.000 1.180 101 N CA 0.057 53.149 53.050 0.071 0.000 0.948 101 N CB 1.058 39.569 38.487 0.042 0.000 1.083 101 N HN 0.110 nan 8.380 nan 0.000 0.455 102 V N 1.913 121.855 119.914 0.047 0.000 2.638 102 V HA 0.241 4.361 4.120 -0.000 0.000 0.306 102 V C -0.506 175.554 176.094 -0.056 0.000 1.052 102 V CA -0.979 61.309 62.300 -0.019 0.000 0.885 102 V CB 2.393 34.162 31.823 -0.089 0.000 0.999 102 V HN 0.493 nan 8.190 nan 0.000 0.424 103 D N 4.249 124.602 120.400 -0.078 0.000 2.198 103 D HA 0.645 5.285 4.640 -0.000 0.000 0.245 103 D C -0.188 176.042 176.300 -0.117 0.000 1.079 103 D CA -0.251 53.714 54.000 -0.057 0.000 0.854 103 D CB 1.934 42.727 40.800 -0.011 0.000 1.148 103 D HN 0.450 nan 8.370 nan 0.000 0.456 104 R N 1.713 122.158 120.500 -0.092 0.000 2.764 104 R HA 0.403 4.743 4.340 -0.000 0.000 0.270 104 R C -2.772 173.494 176.300 -0.056 0.000 1.014 104 R CA -1.889 54.150 56.100 -0.102 0.000 0.904 104 R CB 1.696 31.893 30.300 -0.172 0.000 1.236 104 R HN 0.080 nan 8.270 nan 0.000 0.466 105 P HA -0.102 nan 4.420 nan 0.000 0.262 105 P C -0.127 177.146 177.300 -0.045 0.000 1.182 105 P CA 0.428 63.522 63.100 -0.010 0.000 0.761 105 P CB 0.624 32.347 31.700 0.038 0.000 0.795 106 Q N 3.750 123.536 119.800 -0.024 0.000 2.167 106 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 106 Q C 0.292 176.270 176.000 -0.036 0.000 0.970 106 Q CA 1.382 57.168 55.803 -0.029 0.000 0.855 106 Q CB 0.165 28.897 28.738 -0.009 0.000 0.911 106 Q HN 0.278 nan 8.270 nan 0.000 0.438 107 K N 0.096 120.482 120.400 -0.022 0.000 2.501 107 K HA 0.428 4.748 4.320 -0.000 0.000 0.252 107 K C -1.505 175.095 176.600 0.001 0.000 0.934 107 K CA -0.627 55.649 56.287 -0.017 0.000 0.797 107 K CB 2.228 34.729 32.500 0.001 0.000 1.270 107 K HN 0.054 nan 8.250 nan 0.000 0.431 108 V N -0.036 119.875 119.914 -0.005 0.000 3.159 108 V HA 0.658 4.778 4.120 -0.000 0.000 0.308 108 V C -1.328 174.802 176.094 0.059 0.000 1.190 108 V CA -1.188 61.142 62.300 0.050 0.000 1.037 108 V CB 1.870 33.714 31.823 0.035 0.000 1.060 108 V HN 0.886 nan 8.190 nan 0.000 0.437 109 R N 2.076 122.635 120.500 0.099 0.000 2.265 109 R HA 0.678 5.018 4.340 -0.000 0.000 0.328 109 R C -1.086 175.273 176.300 0.098 0.000 0.969 109 R CA -0.667 55.482 56.100 0.081 0.000 0.832 109 R CB 1.098 31.436 30.300 0.063 0.000 1.139 109 R HN 0.870 nan 8.270 nan 0.000 0.457 110 I N 4.221 124.840 120.570 0.082 0.000 2.440 110 I HA 0.277 4.447 4.170 -0.000 0.000 0.294 110 I C 0.110 176.222 176.117 -0.009 0.000 0.995 110 I CA -0.332 61.005 61.300 0.062 0.000 1.306 110 I CB 1.401 39.441 38.000 0.067 0.000 1.407 110 I HN 0.407 nan 8.210 nan 0.000 0.501 111 K N 4.857 125.217 120.400 -0.066 0.000 2.443 111 K HA 0.867 5.187 4.320 -0.000 0.000 0.252 111 K C -1.144 175.317 176.600 -0.231 0.000 0.933 111 K CA -0.588 55.593 56.287 -0.176 0.000 0.792 111 K CB 2.669 35.113 32.500 -0.095 0.000 1.185 111 K HN 0.786 nan 8.250 nan 0.000 0.425 112 A N 2.480 125.020 122.820 -0.467 0.000 2.438 112 A HA 0.554 4.874 4.320 -0.000 0.000 0.301 112 A C -1.938 175.442 177.584 -0.340 0.000 1.101 112 A CA -0.809 51.040 52.037 -0.312 0.000 0.621 112 A CB 0.820 19.760 19.000 -0.100 0.000 1.350 112 A HN 0.519 nan 8.150 nan 0.000 0.496 113 L N 1.488 122.695 121.223 -0.028 0.000 2.325 113 L HA 0.466 4.806 4.340 -0.000 0.000 0.278 113 L C -0.188 176.880 176.870 0.329 0.000 1.023 113 L CA -0.941 53.979 54.840 0.132 0.000 0.811 113 L CB 1.595 43.709 42.059 0.091 0.000 1.249 113 L HN 0.978 nan 8.230 nan 0.000 0.431 114 D N 1.001 121.638 120.400 0.396 0.000 2.447 114 D HA 0.067 4.707 4.640 -0.000 0.000 0.265 114 D C 1.027 177.386 176.300 0.098 0.000 1.250 114 D CA -0.661 53.474 54.000 0.225 0.000 1.046 114 D CB 0.423 41.215 40.800 -0.014 0.000 1.095 114 D HN 0.523 nan 8.370 nan 0.000 0.555 115 R N -0.813 119.705 120.500 0.029 0.000 2.293 115 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 115 R C -0.214 176.108 176.300 0.036 0.000 1.091 115 R CA 1.104 57.227 56.100 0.038 0.000 1.004 115 R CB -0.417 29.901 30.300 0.031 0.000 0.865 115 R HN 0.333 nan 8.270 nan 0.000 0.469 116 D N -0.240 120.179 120.400 0.032 0.000 2.369 116 D HA 0.121 4.761 4.640 -0.000 0.000 0.211 116 D C 0.926 177.251 176.300 0.042 0.000 1.077 116 D CA 0.831 54.848 54.000 0.029 0.000 0.842 116 D CB 1.075 41.884 40.800 0.015 0.000 0.947 116 D HN 0.497 nan 8.370 nan 0.000 0.509 117 G N 1.500 110.336 108.800 0.061 0.000 2.157 117 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 117 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 117 G C 0.017 174.962 174.900 0.075 0.000 0.982 117 G CA -0.387 44.751 45.100 0.064 0.000 0.650 117 G HN 0.335 nan 8.290 nan 0.000 0.527 118 N N 2.426 121.182 118.700 0.094 0.000 2.455 118 N HA 0.498 5.238 4.740 -0.000 0.000 0.280 118 N C -2.382 173.235 175.510 0.179 0.000 1.055 118 N CA -1.374 51.739 53.050 0.106 0.000 0.961 118 N CB 1.791 40.328 38.487 0.084 0.000 1.121 118 N HN 0.138 nan 8.380 nan 0.000 0.476 119 P HA 0.125 nan 4.420 nan 0.000 0.275 119 P C -1.279 176.150 177.300 0.215 0.000 1.228 119 P CA 0.024 63.191 63.100 0.113 0.000 0.786 119 P CB 0.448 32.173 31.700 0.042 0.000 0.927 120 F N -0.858 119.117 119.950 0.041 0.000 2.741 120 F HA 0.696 5.223 4.527 -0.000 0.000 0.313 120 F C -1.245 174.595 175.800 0.068 0.000 1.153 120 F CA -1.196 56.830 58.000 0.043 0.000 0.931 120 F CB 1.548 40.565 39.000 0.030 0.000 1.335 120 F HN 0.400 nan 8.300 nan 0.000 0.460 121 E N 0.276 120.581 120.200 0.176 0.000 2.369 121 E HA 0.639 4.989 4.350 -0.000 0.000 0.270 121 E C -1.885 174.876 176.600 0.269 0.000 0.909 121 E CA -0.983 55.462 56.400 0.075 0.000 0.775 121 E CB 3.147 32.876 29.700 0.049 0.000 1.270 121 E HN 0.820 nan 8.360 nan 0.000 0.445 122 E N 1.584 121.913 120.200 0.215 0.000 2.343 122 E HA 0.254 4.603 4.350 -0.000 0.000 0.286 122 E C -1.665 175.025 176.600 0.150 0.000 0.915 122 E CA -0.759 55.783 56.400 0.238 0.000 0.784 122 E CB 2.190 32.125 29.700 0.391 0.000 1.251 122 E HN 0.382 nan 8.360 nan 0.000 0.407 123 V N 2.604 122.583 119.914 0.109 0.000 2.555 123 V HA 0.576 4.696 4.120 -0.000 0.000 0.286 123 V C 0.224 176.355 176.094 0.061 0.000 1.044 123 V CA 0.296 62.639 62.300 0.072 0.000 1.026 123 V CB 0.920 32.776 31.823 0.055 0.000 0.981 123 V HN 0.710 nan 8.190 nan 0.000 0.480 124 A N 5.005 127.843 122.820 0.030 0.000 2.371 124 A HA 0.845 5.165 4.320 -0.000 0.000 0.311 124 A C -0.473 177.095 177.584 -0.028 0.000 1.068 124 A CA -0.642 51.395 52.037 -0.000 0.000 0.744 124 A CB 1.274 20.252 19.000 -0.037 0.000 1.239 124 A HN 0.831 nan 8.150 nan 0.000 0.435 125 E N 0.395 120.578 120.200 -0.029 0.000 2.445 125 E HA 0.633 4.983 4.350 -0.000 0.000 0.273 125 E C 0.611 177.179 176.600 -0.053 0.000 0.961 125 E CA -0.398 55.980 56.400 -0.037 0.000 0.807 125 E CB 1.987 31.678 29.700 -0.013 0.000 1.362 125 E HN 1.520 nan 8.360 nan 0.000 0.453 126 G N 0.646 109.413 108.800 -0.054 0.000 2.594 126 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.297 126 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.297 126 G C 0.661 175.476 174.900 -0.142 0.000 1.273 126 G CA 0.481 45.543 45.100 -0.064 0.000 0.974 126 G HN 0.463 nan 8.290 nan 0.000 0.552 127 L N -0.292 120.841 121.223 -0.150 0.000 2.079 127 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 127 L C 2.748 179.492 176.870 -0.210 0.000 1.081 127 L CA 2.968 57.661 54.840 -0.246 0.000 0.752 127 L CB -0.792 41.171 42.059 -0.159 0.000 0.896 127 L HN 0.742 nan 8.230 nan 0.000 0.433 128 L N -0.456 120.692 121.223 -0.124 0.000 2.046 128 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 128 L C 2.458 179.228 176.870 -0.167 0.000 1.077 128 L CA 2.077 56.856 54.840 -0.102 0.000 0.747 128 L CB -1.028 41.017 42.059 -0.024 0.000 0.896 128 L HN 0.259 nan 8.230 nan 0.000 0.432 129 A N -1.261 121.455 122.820 -0.173 0.000 1.898 129 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 129 A C 2.230 179.636 177.584 -0.296 0.000 1.181 129 A CA 1.832 53.736 52.037 -0.223 0.000 0.620 129 A CB -1.015 17.883 19.000 -0.170 0.000 0.819 129 A HN 0.300 nan 8.150 nan 0.000 0.442 130 V N -1.098 118.640 119.914 -0.293 0.000 2.295 130 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 130 V C 2.673 178.597 176.094 -0.284 0.000 1.049 130 V CA 1.924 64.029 62.300 -0.325 0.000 1.024 130 V CB -1.177 30.358 31.823 -0.481 0.000 0.648 130 V HN 0.778 nan 8.190 nan 0.000 0.447 131 C N -0.284 118.847 119.300 -0.281 0.000 2.432 131 C HA -0.147 4.312 4.460 -0.000 0.000 0.277 131 C C 2.627 177.503 174.990 -0.190 0.000 1.249 131 C CA 1.188 60.072 59.018 -0.225 0.000 1.725 131 C CB -0.903 26.718 27.740 -0.199 0.000 2.028 131 C HN 0.579 nan 8.230 nan 0.000 0.477 132 I N 1.051 121.453 120.570 -0.280 0.000 2.286 132 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 132 I C 2.469 178.407 176.117 -0.298 0.000 1.115 132 I CA 1.801 62.895 61.300 -0.342 0.000 1.392 132 I CB -0.562 37.174 38.000 -0.440 0.000 1.065 132 I HN 0.482 nan 8.210 nan 0.000 0.418 133 Q N -1.215 118.324 119.800 -0.435 0.000 2.123 133 Q HA -0.253 4.087 4.340 -0.000 0.000 0.199 133 Q C 2.162 178.107 176.000 -0.091 0.000 0.966 133 Q CA 1.770 57.285 55.803 -0.479 0.000 0.845 133 Q CB -0.414 27.934 28.738 -0.650 0.000 0.907 133 Q HN 0.689 nan 8.270 nan 0.000 0.439 134 H N 0.753 119.718 119.070 -0.174 0.000 2.353 134 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 134 H C 1.828 177.145 175.328 -0.020 0.000 1.090 134 H CA 1.480 57.471 56.048 -0.095 0.000 1.327 134 H CB 0.435 30.133 29.762 -0.107 0.000 1.383 134 H HN 0.106 nan 8.280 nan 0.000 0.508 135 E N -0.017 120.320 120.200 0.227 0.000 2.072 135 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 135 E C 2.639 179.340 176.600 0.168 0.000 0.985 135 E CA 0.961 57.507 56.400 0.243 0.000 0.801 135 E CB -0.799 28.963 29.700 0.102 0.000 0.750 135 E HN 0.519 nan 8.360 nan 0.000 0.452 136 C N 1.503 120.872 119.300 0.114 0.000 2.425 136 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 136 C C 2.259 177.331 174.990 0.137 0.000 1.280 136 C CA 0.538 59.645 59.018 0.149 0.000 1.744 136 C CB -0.782 27.119 27.740 0.269 0.000 1.989 136 C HN 0.383 nan 8.230 nan 0.000 0.491 137 D N -0.311 120.151 120.400 0.102 0.000 2.123 137 D HA -0.125 4.514 4.640 -0.000 0.000 0.196 137 D C 2.013 178.314 176.300 0.002 0.000 0.992 137 D CA 1.212 55.230 54.000 0.032 0.000 0.833 137 D CB -0.559 40.217 40.800 -0.041 0.000 0.954 137 D HN 0.565 nan 8.370 nan 0.000 0.455 138 H N 0.186 119.270 119.070 0.023 0.000 2.352 138 H HA -0.053 4.502 4.556 -0.000 0.000 0.299 138 H C 2.277 177.634 175.328 0.049 0.000 1.097 138 H CA 0.746 56.813 56.048 0.030 0.000 1.311 138 H CB -0.335 29.458 29.762 0.051 0.000 1.377 138 H HN 0.212 nan 8.280 nan 0.000 0.504 139 L N 0.513 121.847 121.223 0.185 0.000 2.362 139 L HA -0.124 4.215 4.340 -0.000 0.000 0.219 139 L C 0.965 177.887 176.870 0.087 0.000 1.134 139 L CA 0.703 55.618 54.840 0.125 0.000 0.807 139 L CB -0.197 41.921 42.059 0.100 0.000 0.927 139 L HN 0.183 nan 8.230 nan 0.000 0.447 140 N N 0.228 118.969 118.700 0.068 0.000 2.238 140 N HA 0.123 4.863 4.740 -0.000 0.000 0.222 140 N C 1.130 176.651 175.510 0.017 0.000 1.133 140 N CA 0.751 53.819 53.050 0.030 0.000 0.854 140 N CB 0.978 39.473 38.487 0.013 0.000 1.041 140 N HN 0.287 nan 8.380 nan 0.000 0.510 141 G N 1.159 109.987 108.800 0.045 0.000 2.198 141 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 141 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 141 G C 0.107 175.004 174.900 -0.004 0.000 1.025 141 G CA 0.453 45.575 45.100 0.036 0.000 0.769 141 G HN 0.412 nan 8.290 nan 0.000 0.507 142 K N -0.413 119.966 120.400 -0.036 0.000 2.207 142 K HA 0.800 5.120 4.320 -0.000 0.000 0.255 142 K C 0.157 176.634 176.600 -0.205 0.000 0.941 142 K CA -0.968 55.250 56.287 -0.115 0.000 0.825 142 K CB 0.857 33.291 32.500 -0.109 0.000 1.119 142 K HN 0.159 nan 8.250 nan 0.000 0.430 143 L N 4.511 125.591 121.223 -0.240 0.000 2.323 143 L HA 0.409 4.749 4.340 -0.000 0.000 0.265 143 L C 0.992 177.730 176.870 -0.220 0.000 1.012 143 L CA -0.939 53.711 54.840 -0.318 0.000 0.820 143 L CB 1.259 43.094 42.059 -0.373 0.000 1.334 143 L HN 0.800 nan 8.230 nan 0.000 0.427 144 F N 1.087 120.889 119.950 -0.247 0.000 2.269 144 F HA -0.111 4.415 4.527 -0.000 0.000 0.301 144 F C 1.766 177.574 175.800 0.012 0.000 1.082 144 F CA 1.106 59.097 58.000 -0.016 0.000 1.360 144 F CB -0.833 38.135 39.000 -0.052 0.000 1.041 144 F HN 0.213 nan 8.300 nan 0.000 0.512 145 V N -1.590 117.750 119.914 -0.957 0.000 2.867 145 V HA -0.188 3.932 4.120 -0.000 0.000 0.260 145 V C 1.561 177.416 176.094 -0.398 0.000 1.099 145 V CA 1.897 63.713 62.300 -0.807 0.000 1.122 145 V CB -1.009 30.179 31.823 -1.057 0.000 0.708 145 V HN 0.249 nan 8.190 nan 0.000 0.490 146 D N -0.046 120.150 120.400 -0.340 0.000 2.264 146 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 146 D C 1.731 177.857 176.300 -0.291 0.000 0.966 146 D CA 1.427 55.237 54.000 -0.318 0.000 0.864 146 D CB -0.230 40.332 40.800 -0.396 0.000 0.933 146 D HN 0.676 nan 8.370 nan 0.000 0.499 147 Y N 0.274 120.513 120.300 -0.102 0.000 2.511 147 Y HA 0.167 4.717 4.550 -0.000 0.000 0.279 147 Y C 1.211 177.095 175.900 -0.027 0.000 1.157 147 Y CA -0.068 58.009 58.100 -0.037 0.000 1.300 147 Y CB 0.121 38.588 38.460 0.011 0.000 1.052 147 Y HN -0.160 nan 8.280 nan 0.000 0.529 148 L N -0.386 120.875 121.223 0.064 0.000 2.454 148 L HA 0.292 4.632 4.340 -0.000 0.000 0.256 148 L C 0.847 177.715 176.870 -0.003 0.000 1.136 148 L CA -1.062 53.797 54.840 0.033 0.000 0.804 148 L CB 0.570 42.622 42.059 -0.012 0.000 1.181 148 L HN -0.017 nan 8.230 nan 0.000 0.469 149 S N -1.317 114.386 115.700 0.007 0.000 2.568 149 S HA -0.059 4.411 4.470 -0.000 0.000 0.282 149 S C 1.045 175.633 174.600 -0.020 0.000 1.338 149 S CA 0.072 58.271 58.200 -0.002 0.000 1.045 149 S CB 1.176 64.381 63.200 0.008 0.000 0.873 149 S HN 0.750 nan 8.310 nan 0.000 0.516 150 T N 2.130 116.672 114.554 -0.021 0.000 2.759 150 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 150 T C 1.579 176.267 174.700 -0.019 0.000 1.042 150 T CA 1.716 63.801 62.100 -0.024 0.000 1.140 150 T CB -0.718 68.138 68.868 -0.020 0.000 0.864 150 T HN 0.580 nan 8.240 nan 0.000 0.455 151 L N 0.253 121.470 121.223 -0.011 0.000 2.093 151 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 151 L C 2.749 179.614 176.870 -0.009 0.000 1.085 151 L CA 1.551 56.387 54.840 -0.007 0.000 0.755 151 L CB -0.465 41.594 42.059 0.001 0.000 0.904 151 L HN 0.274 nan 8.230 nan 0.000 0.435 152 K N 0.584 120.978 120.400 -0.010 0.000 2.062 152 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 152 K C 2.349 178.917 176.600 -0.053 0.000 1.051 152 K CA 1.109 57.389 56.287 -0.012 0.000 0.941 152 K CB 0.003 32.505 32.500 0.004 0.000 0.719 152 K HN 0.062 nan 8.250 nan 0.000 0.440 153 R N 0.521 120.979 120.500 -0.069 0.000 2.081 153 R HA -0.176 4.163 4.340 -0.000 0.000 0.235 153 R C 1.752 178.037 176.300 -0.025 0.000 1.131 153 R CA 2.156 58.198 56.100 -0.097 0.000 0.960 153 R CB -0.331 29.909 30.300 -0.099 0.000 0.856 153 R HN 0.232 nan 8.270 nan 0.000 0.436 154 D N -0.006 120.383 120.400 -0.018 0.000 2.117 154 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 154 D C 1.880 178.161 176.300 -0.032 0.000 0.987 154 D CA 1.279 55.269 54.000 -0.016 0.000 0.829 154 D CB 0.095 40.885 40.800 -0.017 0.000 0.961 154 D HN 0.192 nan 8.370 nan 0.000 0.460 155 R N -0.136 120.346 120.500 -0.031 0.000 2.081 155 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 155 R C 2.577 178.837 176.300 -0.066 0.000 1.131 155 R CA 1.088 57.175 56.100 -0.022 0.000 0.960 155 R CB -0.381 29.925 30.300 0.010 0.000 0.856 155 R HN 0.342 nan 8.270 nan 0.000 0.436 156 I N 0.270 120.740 120.570 -0.166 0.000 2.179 156 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 156 I C 2.865 178.814 176.117 -0.280 0.000 1.088 156 I CA 1.134 62.154 61.300 -0.467 0.000 1.357 156 I CB -0.336 37.257 38.000 -0.678 0.000 1.051 156 I HN 0.175 nan 8.210 nan 0.000 0.409 157 R N 1.651 122.112 120.500 -0.066 0.000 2.083 157 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 157 R C 2.258 178.445 176.300 -0.190 0.000 1.137 157 R CA 1.796 57.799 56.100 -0.161 0.000 0.951 157 R CB -0.106 30.084 30.300 -0.183 0.000 0.851 157 R HN 0.290 nan 8.270 nan 0.000 0.434 158 K N 0.243 120.574 120.400 -0.115 0.000 2.097 158 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 158 K C 2.206 178.771 176.600 -0.058 0.000 1.049 158 K CA 1.636 57.874 56.287 -0.081 0.000 0.933 158 K CB -0.015 32.459 32.500 -0.045 0.000 0.717 158 K HN 0.216 nan 8.250 nan 0.000 0.442 159 K N 0.762 121.149 120.400 -0.022 0.000 2.057 159 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 159 K C 2.123 178.735 176.600 0.019 0.000 1.050 159 K CA 1.033 57.360 56.287 0.066 0.000 0.935 159 K CB -0.086 32.569 32.500 0.257 0.000 0.715 159 K HN 0.081 nan 8.250 nan 0.000 0.439 160 L N 1.061 122.246 121.223 -0.064 0.000 2.093 160 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 160 L C 2.173 178.721 176.870 -0.537 0.000 1.085 160 L CA 1.254 55.941 54.840 -0.257 0.000 0.755 160 L CB -0.282 41.642 42.059 -0.225 0.000 0.904 160 L HN 0.225 nan 8.230 nan 0.000 0.435 161 E N 0.009 120.020 120.200 -0.314 0.000 2.110 161 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 161 E C 2.072 178.610 176.600 -0.104 0.000 0.988 161 E CA 1.021 57.306 56.400 -0.191 0.000 0.804 161 E CB -0.007 29.619 29.700 -0.123 0.000 0.745 161 E HN 0.349 nan 8.360 nan 0.000 0.458 162 K N 1.182 121.530 120.400 -0.087 0.000 2.025 162 K HA -0.198 4.121 4.320 -0.000 0.000 0.207 162 K C 2.153 178.744 176.600 -0.015 0.000 1.049 162 K CA 1.284 57.553 56.287 -0.030 0.000 0.933 162 K CB 0.084 32.577 32.500 -0.012 0.000 0.714 162 K HN 0.055 nan 8.250 nan 0.000 0.438 163 Q N -0.447 119.325 119.800 -0.048 0.000 2.061 163 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 163 Q C 1.980 178.029 176.000 0.082 0.000 0.984 163 Q CA 2.011 57.815 55.803 0.001 0.000 0.846 163 Q CB -0.220 28.511 28.738 -0.012 0.000 0.902 163 Q HN 0.607 nan 8.270 nan 0.000 0.421 164 H N -0.333 118.755 119.070 0.031 0.000 2.387 164 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 164 H C 2.242 177.577 175.328 0.011 0.000 1.099 164 H CA 0.790 56.850 56.048 0.019 0.000 1.315 164 H CB 0.147 29.912 29.762 0.004 0.000 1.380 164 H HN 0.134 nan 8.280 nan 0.000 0.513 165 R N 0.714 121.290 120.500 0.126 0.000 2.075 165 R HA -0.120 4.219 4.340 -0.000 0.000 0.232 165 R C 2.328 178.661 176.300 0.055 0.000 1.126 165 R CA 1.299 57.440 56.100 0.069 0.000 0.963 165 R CB -0.107 30.217 30.300 0.040 0.000 0.858 165 R HN 0.529 nan 8.270 nan 0.000 0.435 166 Q N 0.501 120.334 119.800 0.054 0.000 2.119 166 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 166 Q C 2.030 178.060 176.000 0.049 0.000 0.972 166 Q CA 1.243 57.072 55.803 0.044 0.000 0.847 166 Q CB 0.011 28.772 28.738 0.039 0.000 0.903 166 Q HN 0.450 nan 8.270 nan 0.000 0.433 167 Q N 0.112 119.953 119.800 0.070 0.000 2.224 167 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 167 Q C 1.899 177.927 176.000 0.047 0.000 0.970 167 Q CA 1.057 56.899 55.803 0.065 0.000 0.865 167 Q CB -0.062 28.733 28.738 0.094 0.000 0.922 167 Q HN 0.342 nan 8.270 nan 0.000 0.445 168 A N 0.294 123.142 122.820 0.046 0.000 2.119 168 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 168 A C 1.809 179.407 177.584 0.023 0.000 1.152 168 A CA 1.220 53.275 52.037 0.029 0.000 0.708 168 A CB -0.883 18.134 19.000 0.028 0.000 0.805 168 A HN 0.662 nan 8.150 nan 0.000 0.460 169 H N -2.138 116.948 119.070 0.026 0.000 2.538 169 H HA 0.455 5.011 4.556 -0.000 0.000 0.286 169 H C 0.679 176.019 175.328 0.020 0.000 1.035 169 H CA 1.154 57.215 56.048 0.021 0.000 1.169 169 H CB -1.537 28.238 29.762 0.021 0.000 1.417 169 H HN 1.046 nan 8.280 nan 0.000 0.567 170 H N 0.000 119.083 119.070 0.021 0.000 2.539 170 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 170 H CA 0.000 56.060 56.048 0.020 0.000 1.023 170 H CB 0.000 29.776 29.762 0.024 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496