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 1ha7_1_R DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDA VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXXXAYTSRR MAACLRDMEI ILRYVTYAVF DATA SEQUENCE AGDASVLEDR CLNGLRETYL ALGTPGSSVA VGVGKMKEAA LAIVNDPAGI DATA SEQUENCE TPGDCSALAS EIASYFDRAC AAVS 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 0.000 176.078 176.300 -0.369 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.222 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 F N 0.411 120.383 119.950 0.037 0.000 2.577 2 F HA 0.699 5.226 4.527 0.000 0.000 0.318 2 F C -0.475 175.359 175.800 0.057 0.000 1.065 2 F CA -0.091 57.937 58.000 0.047 0.000 0.929 2 F CB 1.831 40.856 39.000 0.041 0.000 1.237 2 F HN 0.812 nan 8.300 nan 0.000 0.468 3 D N 0.342 120.918 120.400 0.292 0.000 2.506 3 D HA 0.545 5.185 4.640 0.000 0.000 0.254 3 D C 0.722 177.102 176.300 0.134 0.000 1.089 3 D CA -0.618 53.499 54.000 0.195 0.000 1.050 3 D CB 0.825 41.756 40.800 0.219 0.000 1.221 3 D HN 0.520 nan 8.370 nan 0.000 0.589 4 A N -0.640 122.169 122.820 -0.019 0.000 1.986 4 A HA -0.149 4.171 4.320 0.000 0.000 0.220 4 A C 1.744 179.205 177.584 -0.205 0.000 1.171 4 A CA 1.300 53.227 52.037 -0.183 0.000 0.640 4 A CB -1.104 17.667 19.000 -0.382 0.000 0.811 4 A HN 0.532 nan 8.150 nan 0.000 0.451 5 F N 0.420 120.392 119.950 0.037 0.000 2.074 5 F HA -0.088 4.439 4.527 0.000 0.000 0.293 5 F C 2.976 178.806 175.800 0.050 0.000 1.116 5 F CA 1.801 59.819 58.000 0.031 0.000 1.212 5 F CB -1.164 37.852 39.000 0.028 0.000 0.998 5 F HN 0.304 nan 8.300 nan 0.000 0.471 6 T N -1.664 113.084 114.554 0.324 0.000 3.007 6 T HA -0.162 4.188 4.350 0.000 0.000 0.270 6 T C 1.816 176.641 174.700 0.208 0.000 1.107 6 T CA 1.228 63.506 62.100 0.297 0.000 1.118 6 T CB -0.265 68.827 68.868 0.374 0.000 0.889 6 T HN 0.014 nan 8.240 nan 0.000 0.506 7 K N 1.446 121.883 120.400 0.062 0.000 2.001 7 K HA 0.062 4.382 4.320 0.000 0.000 0.208 7 K C 2.107 178.573 176.600 -0.224 0.000 1.048 7 K CA 1.423 57.538 56.287 -0.288 0.000 0.932 7 K CB -0.994 31.405 32.500 -0.169 0.000 0.715 7 K HN 0.293 nan 8.250 nan 0.000 0.437 8 V N 0.225 120.089 119.914 -0.083 0.000 2.295 8 V HA -0.202 3.918 4.120 0.000 0.000 0.246 8 V C 2.341 178.421 176.094 -0.023 0.000 1.049 8 V CA 1.656 63.924 62.300 -0.053 0.000 1.024 8 V CB -0.364 31.450 31.823 -0.015 0.000 0.648 8 V HN 0.140 nan 8.190 nan 0.000 0.447 9 V N -0.231 119.702 119.914 0.031 0.000 2.287 9 V HA -0.294 3.826 4.120 0.000 0.000 0.248 9 V C 2.702 178.816 176.094 0.033 0.000 1.053 9 V CA 2.511 64.843 62.300 0.052 0.000 1.027 9 V CB -0.733 31.150 31.823 0.099 0.000 0.646 9 V HN 0.628 nan 8.190 nan 0.000 0.447 10 S N -0.996 114.715 115.700 0.019 0.000 2.382 10 S HA -0.267 4.203 4.470 0.000 0.000 0.228 10 S C 1.995 176.570 174.600 -0.042 0.000 1.027 10 S CA 1.930 60.140 58.200 0.017 0.000 0.991 10 S CB -0.191 62.988 63.200 -0.036 0.000 0.823 10 S HN 0.742 nan 8.310 nan 0.000 0.469 11 Q N 0.134 119.878 119.800 -0.094 0.000 2.137 11 Q HA 0.112 4.452 4.340 0.000 0.000 0.198 11 Q C 2.532 178.513 176.000 -0.032 0.000 0.960 11 Q CA 1.171 56.929 55.803 -0.074 0.000 0.847 11 Q CB -0.324 28.357 28.738 -0.095 0.000 0.915 11 Q HN 0.665 nan 8.270 nan 0.000 0.448 12 A N 1.404 124.213 122.820 -0.019 0.000 1.930 12 A HA -0.227 4.093 4.320 0.000 0.000 0.217 12 A C 1.690 179.277 177.584 0.005 0.000 1.175 12 A CA 1.759 53.793 52.037 -0.004 0.000 0.627 12 A CB -0.491 18.512 19.000 0.005 0.000 0.815 12 A HN 0.350 nan 8.150 nan 0.000 0.443 13 D N -0.864 119.544 120.400 0.013 0.000 2.144 13 D HA -0.110 4.530 4.640 0.000 0.000 0.199 13 D C 1.812 178.122 176.300 0.016 0.000 0.984 13 D CA 1.833 55.845 54.000 0.021 0.000 0.834 13 D CB -0.199 40.622 40.800 0.035 0.000 0.955 13 D HN 0.320 nan 8.370 nan 0.000 0.465 14 T N -0.443 114.119 114.554 0.012 0.000 2.897 14 T HA -0.091 4.259 4.350 0.000 0.000 0.271 14 T C 1.647 176.350 174.700 0.005 0.000 1.084 14 T CA 0.887 62.993 62.100 0.010 0.000 1.123 14 T CB -0.088 68.781 68.868 0.003 0.000 0.865 14 T HN 0.228 nan 8.240 nan 0.000 0.496 15 R N -0.042 120.459 120.500 0.002 0.000 2.362 15 R HA 0.284 4.624 4.340 0.000 0.000 0.227 15 R C 1.592 177.895 176.300 0.004 0.000 0.905 15 R CA 0.360 56.461 56.100 0.001 0.000 1.067 15 R CB 0.410 30.709 30.300 -0.002 0.000 1.078 15 R HN 0.361 nan 8.270 nan 0.000 0.516 16 G N 2.711 111.515 108.800 0.007 0.000 2.225 16 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 16 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 16 G C -0.227 174.677 174.900 0.007 0.000 1.024 16 G CA 0.876 45.981 45.100 0.008 0.000 0.784 16 G HN 0.565 nan 8.290 nan 0.000 0.507 17 E N -0.989 119.215 120.200 0.007 0.000 2.336 17 E HA 0.755 5.105 4.350 0.000 0.000 0.267 17 E C 0.262 176.867 176.600 0.009 0.000 0.906 17 E CA -1.520 54.884 56.400 0.006 0.000 0.781 17 E CB 1.213 30.916 29.700 0.004 0.000 1.261 17 E HN 0.210 nan 8.360 nan 0.000 0.436 18 M N 1.793 121.398 119.600 0.009 0.000 2.255 18 M HA 0.254 4.734 4.480 0.000 0.000 0.336 18 M C 0.111 176.418 176.300 0.011 0.000 1.135 18 M CA -0.647 54.660 55.300 0.012 0.000 1.145 18 M CB 0.639 33.245 32.600 0.010 0.000 1.473 18 M HN 0.391 nan 8.290 nan 0.000 0.462 19 L N 1.610 122.842 121.223 0.015 0.000 2.514 19 L HA 0.055 4.395 4.340 0.000 0.000 0.280 19 L C 0.805 177.682 176.870 0.012 0.000 1.223 19 L CA -0.238 54.611 54.840 0.015 0.000 0.864 19 L CB 0.187 42.261 42.059 0.024 0.000 1.118 19 L HN 0.847 nan 8.230 nan 0.000 0.494 20 S N 0.681 116.386 115.700 0.008 0.000 2.614 20 S HA 0.119 4.589 4.470 0.000 0.000 0.265 20 S C 1.075 175.680 174.600 0.008 0.000 1.303 20 S CA -0.552 57.652 58.200 0.006 0.000 1.000 20 S CB 1.354 64.555 63.200 0.002 0.000 0.935 20 S HN 0.633 nan 8.310 nan 0.000 0.551 21 T N 1.665 116.223 114.554 0.007 0.000 2.759 21 T HA -0.103 4.247 4.350 0.000 0.000 0.269 21 T C 2.121 176.825 174.700 0.007 0.000 1.042 21 T CA 1.641 63.746 62.100 0.008 0.000 1.140 21 T CB -0.900 67.972 68.868 0.006 0.000 0.864 21 T HN 0.806 nan 8.240 nan 0.000 0.455 22 A N 1.457 124.279 122.820 0.003 0.000 1.902 22 A HA -0.188 4.132 4.320 0.000 0.000 0.217 22 A C 2.273 179.857 177.584 -0.000 0.000 1.181 22 A CA 1.599 53.636 52.037 0.000 0.000 0.623 22 A CB -0.628 18.370 19.000 -0.003 0.000 0.818 22 A HN 0.578 nan 8.150 nan 0.000 0.443 23 Q N -0.584 119.217 119.800 0.001 0.000 2.124 23 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 23 Q C 1.997 178.003 176.000 0.010 0.000 0.977 23 Q CA 1.427 57.230 55.803 0.000 0.000 0.850 23 Q CB -0.305 28.434 28.738 0.002 0.000 0.901 23 Q HN 0.742 nan 8.270 nan 0.000 0.429 24 I N 1.000 121.583 120.570 0.021 0.000 2.315 24 I HA -0.233 3.937 4.170 0.000 0.000 0.248 24 I C 1.509 177.646 176.117 0.032 0.000 1.117 24 I CA 0.883 62.206 61.300 0.038 0.000 1.404 24 I CB -0.209 37.812 38.000 0.036 0.000 1.071 24 I HN 0.146 nan 8.210 nan 0.000 0.419 25 D N 1.184 121.594 120.400 0.018 0.000 2.178 25 D HA -0.106 4.534 4.640 0.000 0.000 0.202 25 D C 2.245 178.547 176.300 0.004 0.000 0.974 25 D CA 1.347 55.354 54.000 0.012 0.000 0.841 25 D CB 0.009 40.813 40.800 0.007 0.000 0.953 25 D HN 0.331 nan 8.370 nan 0.000 0.478 26 A N 0.718 123.535 122.820 -0.005 0.000 1.930 26 A HA -0.096 4.224 4.320 0.000 0.000 0.217 26 A C 2.360 179.923 177.584 -0.034 0.000 1.175 26 A CA 0.756 52.780 52.037 -0.021 0.000 0.627 26 A CB -0.608 18.375 19.000 -0.028 0.000 0.815 26 A HN 0.185 nan 8.150 nan 0.000 0.443 27 L N -0.684 120.526 121.223 -0.022 0.000 2.109 27 L HA -0.111 4.229 4.340 0.000 0.000 0.207 27 L C 2.784 179.661 176.870 0.012 0.000 1.086 27 L CA 1.241 56.058 54.840 -0.038 0.000 0.760 27 L CB -0.405 41.680 42.059 0.044 0.000 0.910 27 L HN 0.296 nan 8.230 nan 0.000 0.437 28 S N -0.547 115.177 115.700 0.039 0.000 2.382 28 S HA -0.256 4.214 4.470 0.000 0.000 0.228 28 S C 1.837 176.449 174.600 0.019 0.000 1.027 28 S CA 1.276 59.503 58.200 0.044 0.000 0.991 28 S CB -0.201 63.020 63.200 0.035 0.000 0.823 28 S HN 0.344 nan 8.310 nan 0.000 0.469 29 Q N 1.655 121.455 119.800 -0.000 0.000 2.002 29 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 29 Q C 2.081 178.069 176.000 -0.019 0.000 0.988 29 Q CA 1.762 57.559 55.803 -0.010 0.000 0.843 29 Q CB -0.571 28.155 28.738 -0.018 0.000 0.908 29 Q HN 0.536 nan 8.270 nan 0.000 0.420 30 M N -0.731 118.843 119.600 -0.044 0.000 2.202 30 M HA -0.161 4.319 4.480 0.000 0.000 0.262 30 M C 1.657 177.934 176.300 -0.037 0.000 1.063 30 M CA 1.427 56.688 55.300 -0.066 0.000 1.097 30 M CB -0.050 32.465 32.600 -0.141 0.000 1.382 30 M HN 0.202 nan 8.290 nan 0.000 0.413 31 V N 0.989 120.904 119.914 0.001 0.000 2.307 31 V HA -0.234 3.886 4.120 0.000 0.000 0.245 31 V C 2.759 178.869 176.094 0.026 0.000 1.045 31 V CA 1.898 64.227 62.300 0.047 0.000 1.024 31 V CB -1.448 30.436 31.823 0.102 0.000 0.651 31 V HN 0.652 nan 8.190 nan 0.000 0.449 32 A N -0.631 122.200 122.820 0.018 0.000 1.948 32 A HA -0.256 4.064 4.320 0.000 0.000 0.220 32 A C 2.055 179.643 177.584 0.007 0.000 1.177 32 A CA 1.957 54.002 52.037 0.012 0.000 0.636 32 A CB -0.424 18.582 19.000 0.009 0.000 0.815 32 A HN 0.651 nan 8.150 nan 0.000 0.449 33 E N 0.057 120.257 120.200 0.000 0.000 2.479 33 E HA -0.012 4.338 4.350 0.000 0.000 0.193 33 E C 1.828 178.425 176.600 -0.003 0.000 1.049 33 E CA 0.453 56.852 56.400 -0.002 0.000 0.870 33 E CB 0.028 29.724 29.700 -0.007 0.000 0.944 33 E HN 0.812 nan 8.360 nan 0.000 0.492 34 S N 0.713 116.411 115.700 -0.005 0.000 2.420 34 S HA -0.252 4.218 4.470 0.000 0.000 0.237 34 S C 1.533 176.130 174.600 -0.005 0.000 1.023 34 S CA 1.340 59.532 58.200 -0.013 0.000 0.991 34 S CB -0.431 62.764 63.200 -0.008 0.000 0.792 34 S HN 0.319 nan 8.310 nan 0.000 0.488 35 N N 1.859 120.562 118.700 0.006 0.000 2.069 35 N HA -0.116 4.624 4.740 0.000 0.000 0.191 35 N C 1.841 177.362 175.510 0.019 0.000 1.031 35 N CA 1.584 54.643 53.050 0.014 0.000 0.852 35 N CB -0.212 38.284 38.487 0.015 0.000 1.018 35 N HN 0.527 nan 8.380 nan 0.000 0.423 36 K N 0.948 121.359 120.400 0.017 0.000 2.063 36 K HA -0.180 4.140 4.320 0.000 0.000 0.208 36 K C 2.147 178.766 176.600 0.032 0.000 1.048 36 K CA 0.936 57.237 56.287 0.023 0.000 0.928 36 K CB -0.167 32.344 32.500 0.018 0.000 0.713 36 K HN 0.181 nan 8.250 nan 0.000 0.442 37 R N 1.467 121.981 120.500 0.023 0.000 2.083 37 R HA -0.126 4.214 4.340 0.000 0.000 0.237 37 R C 2.209 178.539 176.300 0.050 0.000 1.137 37 R CA 1.333 57.452 56.100 0.032 0.000 0.951 37 R CB -0.292 30.006 30.300 -0.003 0.000 0.851 37 R HN 0.150 nan 8.270 nan 0.000 0.434 38 L N 0.561 121.806 121.223 0.037 0.000 2.131 38 L HA -0.176 4.164 4.340 0.000 0.000 0.210 38 L C 1.986 178.906 176.870 0.084 0.000 1.092 38 L CA 1.065 55.948 54.840 0.070 0.000 0.759 38 L CB -0.481 41.610 42.059 0.053 0.000 0.903 38 L HN 0.286 nan 8.230 nan 0.000 0.435 39 D N 0.219 120.656 120.400 0.062 0.000 2.144 39 D HA -0.113 4.527 4.640 0.000 0.000 0.200 39 D C 2.234 178.575 176.300 0.070 0.000 0.978 39 D CA 1.392 55.428 54.000 0.059 0.000 0.833 39 D CB 0.188 41.015 40.800 0.045 0.000 0.961 39 D HN 0.286 nan 8.370 nan 0.000 0.470 40 A N 0.792 123.658 122.820 0.077 0.000 1.883 40 A HA -0.156 4.164 4.320 0.000 0.000 0.217 40 A C 2.569 180.218 177.584 0.109 0.000 1.186 40 A CA 1.320 53.412 52.037 0.092 0.000 0.624 40 A CB -0.818 18.243 19.000 0.101 0.000 0.822 40 A HN 0.133 nan 8.150 nan 0.000 0.444 41 V N 0.979 120.970 119.914 0.128 0.000 2.261 41 V HA -0.307 3.813 4.120 0.000 0.000 0.246 41 V C 2.474 178.634 176.094 0.110 0.000 1.047 41 V CA 2.280 64.668 62.300 0.147 0.000 1.015 41 V CB -1.023 30.939 31.823 0.231 0.000 0.642 41 V HN 0.811 nan 8.190 nan 0.000 0.446 42 N N -0.187 118.574 118.700 0.102 0.000 2.104 42 N HA -0.218 4.522 4.740 0.000 0.000 0.190 42 N C 2.123 177.669 175.510 0.060 0.000 1.024 42 N CA 1.368 54.462 53.050 0.075 0.000 0.853 42 N CB 0.005 38.533 38.487 0.068 0.000 1.008 42 N HN 0.433 nan 8.380 nan 0.000 0.424 43 R N 0.401 120.938 120.500 0.062 0.000 2.066 43 R HA -0.026 4.314 4.340 0.000 0.000 0.232 43 R C 2.431 178.765 176.300 0.055 0.000 1.131 43 R CA 1.187 57.318 56.100 0.053 0.000 0.955 43 R CB -0.273 30.058 30.300 0.052 0.000 0.851 43 R HN 0.318 nan 8.270 nan 0.000 0.432 44 I N 0.214 120.828 120.570 0.073 0.000 2.179 44 I HA -0.273 3.897 4.170 0.000 0.000 0.242 44 I C 2.162 178.314 176.117 0.058 0.000 1.088 44 I CA 1.456 62.806 61.300 0.082 0.000 1.357 44 I CB -0.498 37.575 38.000 0.122 0.000 1.051 44 I HN 0.208 nan 8.210 nan 0.000 0.409 45 T N 0.088 114.672 114.554 0.050 0.000 2.720 45 T HA -0.160 4.190 4.350 0.000 0.000 0.268 45 T C 1.975 176.689 174.700 0.022 0.000 1.037 45 T CA 1.795 63.911 62.100 0.026 0.000 1.144 45 T CB -0.210 68.673 68.868 0.025 0.000 0.864 45 T HN 0.266 nan 8.240 nan 0.000 0.444 46 S N 1.497 117.214 115.700 0.028 0.000 2.507 46 S HA -0.005 4.465 4.470 0.000 0.000 0.235 46 S C 1.250 175.862 174.600 0.020 0.000 0.988 46 S CA 0.689 58.902 58.200 0.023 0.000 0.944 46 S CB -0.255 62.960 63.200 0.025 0.000 0.762 46 S HN 0.567 nan 8.310 nan 0.000 0.526 47 N N 0.180 118.894 118.700 0.024 0.000 2.238 47 N HA 0.396 5.136 4.740 0.000 0.000 0.235 47 N C 1.230 176.753 175.510 0.021 0.000 1.209 47 N CA 0.334 53.396 53.050 0.020 0.000 0.879 47 N CB 0.358 38.858 38.487 0.021 0.000 1.136 47 N HN 0.231 nan 8.380 nan 0.000 0.517 48 A N 0.408 123.240 122.820 0.020 0.000 1.903 48 A HA -0.217 4.103 4.320 0.000 0.000 0.219 48 A C 2.199 179.792 177.584 0.015 0.000 1.191 48 A CA 1.963 54.011 52.037 0.017 0.000 0.638 48 A CB -0.708 18.293 19.000 0.002 0.000 0.823 48 A HN 0.272 nan 8.150 nan 0.000 0.451 49 S N -0.800 114.907 115.700 0.011 0.000 2.382 49 S HA -0.123 4.347 4.470 0.000 0.000 0.228 49 S C 2.036 176.643 174.600 0.012 0.000 1.027 49 S CA 1.740 59.947 58.200 0.012 0.000 0.991 49 S CB -0.532 62.675 63.200 0.011 0.000 0.823 49 S HN 0.721 nan 8.310 nan 0.000 0.469 50 T N 2.548 117.108 114.554 0.010 0.000 2.737 50 T HA 0.086 4.436 4.350 0.000 0.000 0.265 50 T C 1.752 176.452 174.700 0.001 0.000 1.038 50 T CA 0.949 63.053 62.100 0.006 0.000 1.144 50 T CB -0.356 68.515 68.868 0.005 0.000 0.866 50 T HN 0.308 nan 8.240 nan 0.000 0.434 51 I N 0.755 121.328 120.570 0.006 0.000 2.226 51 I HA -0.143 4.027 4.170 0.000 0.000 0.245 51 I C 2.399 178.515 176.117 -0.002 0.000 1.100 51 I CA 0.963 62.264 61.300 0.002 0.000 1.374 51 I CB -0.364 37.651 38.000 0.024 0.000 1.057 51 I HN 0.105 nan 8.210 nan 0.000 0.413 52 V N -0.495 119.425 119.914 0.009 0.000 2.346 52 V HA -0.225 3.895 4.120 0.000 0.000 0.244 52 V C 2.543 178.633 176.094 -0.006 0.000 1.037 52 V CA 1.915 64.220 62.300 0.008 0.000 1.029 52 V CB -0.289 31.547 31.823 0.023 0.000 0.663 52 V HN 0.395 nan 8.190 nan 0.000 0.454 53 S N 0.676 116.379 115.700 0.005 0.000 2.359 53 S HA -0.246 4.224 4.470 0.000 0.000 0.223 53 S C 1.925 176.517 174.600 -0.014 0.000 1.039 53 S CA 2.186 60.392 58.200 0.010 0.000 1.042 53 S CB -0.432 62.777 63.200 0.015 0.000 0.915 53 S HN 0.659 nan 8.310 nan 0.000 0.439 54 N N 1.513 120.199 118.700 -0.024 0.000 2.188 54 N HA 0.054 4.794 4.740 0.000 0.000 0.184 54 N C 1.839 177.303 175.510 -0.077 0.000 1.018 54 N CA 1.230 54.256 53.050 -0.040 0.000 0.858 54 N CB -0.837 37.631 38.487 -0.032 0.000 0.989 54 N HN 0.494 nan 8.380 nan 0.000 0.426 55 A N 0.960 123.729 122.820 -0.084 0.000 1.930 55 A HA 0.088 4.408 4.320 0.000 0.000 0.217 55 A C 2.352 179.803 177.584 -0.221 0.000 1.175 55 A CA 1.742 53.706 52.037 -0.122 0.000 0.627 55 A CB -0.686 18.261 19.000 -0.088 0.000 0.815 55 A HN 0.304 nan 8.150 nan 0.000 0.443 56 A N -0.137 122.541 122.820 -0.237 0.000 1.873 56 A HA -0.136 4.184 4.320 0.000 0.000 0.215 56 A C 2.247 179.418 177.584 -0.688 0.000 1.186 56 A CA 1.709 53.447 52.037 -0.498 0.000 0.616 56 A CB -0.506 18.389 19.000 -0.174 0.000 0.823 56 A HN 0.552 nan 8.150 nan 0.000 0.442 57 R N -0.439 119.923 120.500 -0.230 0.000 2.081 57 R HA -0.125 4.215 4.340 0.000 0.000 0.235 57 R C 2.436 178.665 176.300 -0.119 0.000 1.131 57 R CA 1.845 57.904 56.100 -0.069 0.000 0.960 57 R CB -0.375 29.931 30.300 0.009 0.000 0.856 57 R HN 0.479 nan 8.270 nan 0.000 0.436 58 S N 0.204 115.812 115.700 -0.153 0.000 2.382 58 S HA -0.126 4.344 4.470 0.000 0.000 0.228 58 S C 1.851 176.357 174.600 -0.158 0.000 1.027 58 S CA 1.146 59.275 58.200 -0.119 0.000 0.991 58 S CB -0.273 62.864 63.200 -0.106 0.000 0.823 58 S HN 0.378 nan 8.310 nan 0.000 0.469 59 L N 0.865 121.901 121.223 -0.313 0.000 2.017 59 L HA 0.070 4.410 4.340 0.000 0.000 0.208 59 L C 1.810 178.571 176.870 -0.183 0.000 1.073 59 L CA 2.043 56.688 54.840 -0.324 0.000 0.745 59 L CB -1.073 40.667 42.059 -0.531 0.000 0.894 59 L HN 0.342 nan 8.230 nan 0.000 0.432 60 F N 0.006 119.956 119.950 -0.000 0.000 2.293 60 F HA 0.051 4.578 4.527 0.000 0.000 0.300 60 F C 2.520 178.321 175.800 0.002 0.000 1.086 60 F CA 0.638 58.640 58.000 0.003 0.000 1.375 60 F CB -1.741 37.265 39.000 0.010 0.000 1.045 60 F HN 0.199 nan 8.300 nan 0.000 0.516 61 A N -0.158 122.738 122.820 0.128 0.000 1.968 61 A HA -0.165 4.155 4.320 0.000 0.000 0.217 61 A C 2.217 179.828 177.584 0.045 0.000 1.169 61 A CA 1.520 53.602 52.037 0.075 0.000 0.638 61 A CB -0.701 18.323 19.000 0.039 0.000 0.812 61 A HN 0.439 nan 8.150 nan 0.000 0.446 62 E N -0.455 119.760 120.200 0.024 0.000 2.170 62 E HA -0.062 4.288 4.350 0.000 0.000 0.191 62 E C 0.419 177.035 176.600 0.027 0.000 0.981 62 E CA 0.463 56.870 56.400 0.011 0.000 0.830 62 E CB 0.012 29.703 29.700 -0.015 0.000 0.775 62 E HN 0.659 nan 8.360 nan 0.000 0.470 63 Q N 0.907 120.741 119.800 0.056 0.000 2.907 63 Q HA 0.185 4.525 4.340 0.000 0.000 0.262 63 Q C -2.143 173.917 176.000 0.100 0.000 0.997 63 Q CA -1.706 54.138 55.803 0.068 0.000 0.797 63 Q CB 1.758 30.538 28.738 0.070 0.000 1.228 63 Q HN 0.227 nan 8.270 nan 0.000 0.466 64 P HA -0.243 nan 4.420 nan 0.000 0.225 64 P C 1.104 178.423 177.300 0.032 0.000 1.148 64 P CA 1.146 64.282 63.100 0.059 0.000 0.779 64 P CB 0.370 32.091 31.700 0.034 0.000 0.780 65 Q N 0.368 120.185 119.800 0.028 0.000 2.167 65 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 65 Q C 2.216 178.223 176.000 0.012 0.000 0.970 65 Q CA 1.158 56.966 55.803 0.007 0.000 0.855 65 Q CB -1.439 27.304 28.738 0.008 0.000 0.911 65 Q HN 0.306 nan 8.270 nan 0.000 0.438 66 L N 1.049 122.300 121.223 0.047 0.000 2.131 66 L HA -0.084 4.256 4.340 0.000 0.000 0.210 66 L C 2.513 179.376 176.870 -0.012 0.000 1.092 66 L CA 1.368 56.237 54.840 0.049 0.000 0.759 66 L CB -0.493 41.654 42.059 0.145 0.000 0.903 66 L HN 0.306 nan 8.230 nan 0.000 0.435 67 I N -3.581 116.963 120.570 -0.044 0.000 3.956 67 I HA 0.333 4.503 4.170 0.000 0.000 0.333 67 I C 1.082 177.191 176.117 -0.012 0.000 1.302 67 I CA -0.421 60.830 61.300 -0.082 0.000 1.122 67 I CB -0.076 37.802 38.000 -0.204 0.000 1.013 67 I HN -0.044 nan 8.210 nan 0.000 0.405 68 A N 2.335 125.116 122.820 -0.064 0.000 2.371 68 A HA 0.519 4.839 4.320 0.000 0.000 0.257 68 A C -2.328 175.030 177.584 -0.375 0.000 1.089 68 A CA -1.217 50.722 52.037 -0.163 0.000 0.794 68 A CB -0.576 18.355 19.000 -0.115 0.000 1.029 68 A HN 0.097 nan 8.150 nan 0.000 0.488 69 P HA 0.112 nan 4.420 nan 0.000 0.259 69 P C 1.095 178.086 177.300 -0.515 0.000 1.163 69 P CA 2.376 64.724 63.100 -1.253 0.000 0.760 69 P CB 0.374 31.588 31.700 -0.809 0.000 0.762 70 G N 1.938 110.570 108.800 -0.279 0.000 2.234 70 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 70 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 70 G C 0.707 175.616 174.900 0.015 0.000 0.997 70 G CA -0.127 44.947 45.100 -0.042 0.000 0.623 70 G HN 0.879 nan 8.290 nan 0.000 0.514 76 Y N 2.836 123.062 120.300 -0.123 0.000 2.397 76 Y HA 0.439 4.989 4.550 0.000 0.000 0.335 76 Y C 0.826 176.679 175.900 -0.078 0.000 1.213 76 Y CA 1.430 59.466 58.100 -0.107 0.000 1.391 76 Y CB 0.489 38.904 38.460 -0.074 0.000 1.293 76 Y HN 1.399 nan 8.280 nan 0.000 0.557 77 T N 1.172 115.148 114.554 -0.962 0.000 0.541 77 T HA -0.168 4.182 4.350 0.000 0.000 0.774 77 T C 0.474 174.974 174.700 -0.334 0.000 0.992 77 T CA 0.046 61.712 62.100 -0.723 0.000 4.077 77 T CB -1.620 66.934 68.868 -0.525 0.000 2.303 77 T HN 0.802 nan 8.240 nan 0.000 0.398 78 S N 1.687 117.243 115.700 -0.238 0.000 2.365 78 S HA -0.160 4.310 4.470 0.000 0.000 0.225 78 S C 2.054 176.591 174.600 -0.104 0.000 1.039 78 S CA 1.416 59.533 58.200 -0.140 0.000 1.033 78 S CB -0.393 62.747 63.200 -0.100 0.000 0.887 78 S HN 0.741 nan 8.310 nan 0.000 0.447 79 R N 0.914 121.352 120.500 -0.103 0.000 2.091 79 R HA -0.032 4.308 4.340 0.000 0.000 0.238 79 R C 2.446 178.716 176.300 -0.051 0.000 1.136 79 R CA 1.190 57.252 56.100 -0.064 0.000 0.959 79 R CB -0.120 30.145 30.300 -0.060 0.000 0.856 79 R HN 0.350 nan 8.270 nan 0.000 0.437 80 R N -0.415 120.040 120.500 -0.074 0.000 2.093 80 R HA -0.082 4.258 4.340 0.000 0.000 0.224 80 R C 2.211 178.488 176.300 -0.040 0.000 1.101 80 R CA 1.072 57.145 56.100 -0.044 0.000 0.979 80 R CB -0.306 29.965 30.300 -0.050 0.000 0.877 80 R HN 0.158 nan 8.270 nan 0.000 0.441 81 M N 1.163 120.713 119.600 -0.083 0.000 2.086 81 M HA -0.052 4.428 4.480 0.000 0.000 0.261 81 M C 2.110 178.408 176.300 -0.005 0.000 1.067 81 M CA 1.775 57.025 55.300 -0.084 0.000 1.116 81 M CB -0.472 32.045 32.600 -0.137 0.000 1.348 81 M HN 0.077 nan 8.290 nan 0.000 0.407 82 A N -0.180 122.634 122.820 -0.010 0.000 1.933 82 A HA 0.080 4.400 4.320 0.000 0.000 0.218 82 A C 2.389 179.995 177.584 0.036 0.000 1.175 82 A CA 2.079 54.125 52.037 0.015 0.000 0.628 82 A CB -1.453 17.546 19.000 -0.000 0.000 0.814 82 A HN 0.687 nan 8.150 nan 0.000 0.444 83 A N -1.258 121.581 122.820 0.032 0.000 1.969 83 A HA -0.166 4.154 4.320 0.000 0.000 0.218 83 A C 2.364 179.998 177.584 0.084 0.000 1.169 83 A CA 1.603 53.672 52.037 0.053 0.000 0.635 83 A CB -1.296 17.733 19.000 0.049 0.000 0.810 83 A HN 0.772 nan 8.150 nan 0.000 0.445 84 C N -0.501 118.852 119.300 0.088 0.000 2.453 84 C HA 0.015 4.475 4.460 0.000 0.000 0.277 84 C C 2.600 177.675 174.990 0.141 0.000 1.262 84 C CA 1.101 60.196 59.018 0.129 0.000 1.718 84 C CB -1.517 26.321 27.740 0.164 0.000 2.031 84 C HN 0.587 nan 8.230 nan 0.000 0.480 85 L N 0.745 122.051 121.223 0.138 0.000 2.079 85 L HA -0.149 4.191 4.340 0.000 0.000 0.210 85 L C 3.010 179.931 176.870 0.085 0.000 1.081 85 L CA 1.949 56.860 54.840 0.119 0.000 0.752 85 L CB -0.886 41.236 42.059 0.106 0.000 0.896 85 L HN 0.427 nan 8.230 nan 0.000 0.433 86 R N 0.473 121.019 120.500 0.076 0.000 2.083 86 R HA -0.205 4.135 4.340 0.000 0.000 0.237 86 R C 1.756 178.103 176.300 0.078 0.000 1.137 86 R CA 2.208 58.347 56.100 0.064 0.000 0.951 86 R CB -0.226 30.109 30.300 0.058 0.000 0.851 86 R HN 0.303 nan 8.270 nan 0.000 0.434 87 D N -0.002 120.461 120.400 0.104 0.000 2.178 87 D HA -0.159 4.481 4.640 0.000 0.000 0.201 87 D C 1.907 178.276 176.300 0.115 0.000 0.980 87 D CA 1.085 55.164 54.000 0.132 0.000 0.842 87 D CB -0.008 40.911 40.800 0.199 0.000 0.948 87 D HN 0.216 nan 8.370 nan 0.000 0.472 88 M N 0.010 119.668 119.600 0.096 0.000 2.099 88 M HA -0.096 4.384 4.480 0.000 0.000 0.262 88 M C 2.184 178.523 176.300 0.065 0.000 1.067 88 M CA 1.188 56.534 55.300 0.078 0.000 1.124 88 M CB -0.906 31.728 32.600 0.057 0.000 1.353 88 M HN 0.112 nan 8.290 nan 0.000 0.410 89 E N 0.691 120.920 120.200 0.050 0.000 2.051 89 E HA -0.154 4.196 4.350 0.000 0.000 0.192 89 E C 2.058 178.659 176.600 0.001 0.000 0.991 89 E CA 1.022 57.434 56.400 0.020 0.000 0.799 89 E CB -0.000 29.707 29.700 0.013 0.000 0.748 89 E HN 0.429 nan 8.360 nan 0.000 0.449 90 I N 0.866 121.458 120.570 0.036 0.000 2.163 90 I HA -0.317 3.853 4.170 0.000 0.000 0.243 90 I C 2.380 178.564 176.117 0.111 0.000 1.085 90 I CA 1.139 62.479 61.300 0.067 0.000 1.347 90 I CB -0.234 37.840 38.000 0.124 0.000 1.044 90 I HN 0.231 nan 8.210 nan 0.000 0.408 91 I N -0.032 120.599 120.570 0.101 0.000 2.252 91 I HA -0.289 3.881 4.170 0.000 0.000 0.245 91 I C 2.506 178.632 176.117 0.016 0.000 1.102 91 I CA 1.056 62.410 61.300 0.090 0.000 1.385 91 I CB -0.297 37.762 38.000 0.098 0.000 1.064 91 I HN 0.237 nan 8.210 nan 0.000 0.414 92 L N 1.230 122.464 121.223 0.017 0.000 2.079 92 L HA -0.219 4.121 4.340 0.000 0.000 0.210 92 L C 2.604 179.387 176.870 -0.144 0.000 1.081 92 L CA 1.790 56.626 54.840 -0.006 0.000 0.752 92 L CB -0.678 41.415 42.059 0.057 0.000 0.896 92 L HN 0.110 nan 8.230 nan 0.000 0.433 93 R N -1.999 118.364 120.500 -0.229 0.000 2.066 93 R HA -0.213 4.127 4.340 0.000 0.000 0.232 93 R C 2.262 178.061 176.300 -0.834 0.000 1.131 93 R CA 1.895 57.676 56.100 -0.532 0.000 0.955 93 R CB -0.582 29.352 30.300 -0.609 0.000 0.851 93 R HN 0.398 nan 8.270 nan 0.000 0.432 94 Y N -0.111 119.882 120.300 -0.510 0.000 2.352 94 Y HA -0.133 4.417 4.550 0.000 0.000 0.292 94 Y C 2.172 177.900 175.900 -0.286 0.000 1.136 94 Y CA 1.111 58.978 58.100 -0.388 0.000 1.227 94 Y CB 0.019 38.371 38.460 -0.181 0.000 0.991 94 Y HN -0.076 nan 8.280 nan 0.000 0.545 95 V N -0.527 119.270 119.914 -0.194 0.000 2.427 95 V HA -0.272 3.848 4.120 0.000 0.000 0.248 95 V C 2.398 178.350 176.094 -0.236 0.000 1.051 95 V CA 2.271 64.385 62.300 -0.310 0.000 1.048 95 V CB -1.225 30.231 31.823 -0.611 0.000 0.666 95 V HN 0.593 nan 8.190 nan 0.000 0.456 96 T N -2.676 111.767 114.554 -0.185 0.000 2.867 96 T HA -0.194 4.156 4.350 0.000 0.000 0.268 96 T C 1.892 176.639 174.700 0.079 0.000 1.057 96 T CA 1.227 63.299 62.100 -0.046 0.000 1.136 96 T CB -0.474 68.361 68.868 -0.055 0.000 0.874 96 T HN 0.357 nan 8.240 nan 0.000 0.466 97 Y N 2.236 122.474 120.300 -0.103 0.000 2.181 97 Y HA 0.233 4.783 4.550 0.000 0.000 0.288 97 Y C 3.099 178.985 175.900 -0.023 0.000 1.146 97 Y CA -0.005 58.047 58.100 -0.080 0.000 1.164 97 Y CB -1.419 36.970 38.460 -0.119 0.000 0.982 97 Y HN 0.366 nan 8.280 nan 0.000 0.515 98 A N -0.494 122.322 122.820 -0.008 0.000 1.933 98 A HA -0.113 4.207 4.320 0.000 0.000 0.218 98 A C 2.518 179.963 177.584 -0.232 0.000 1.175 98 A CA 1.831 53.678 52.037 -0.315 0.000 0.628 98 A CB -1.094 17.358 19.000 -0.914 0.000 0.814 98 A HN 0.227 nan 8.150 nan 0.000 0.444 99 V N -1.169 118.718 119.914 -0.045 0.000 2.270 99 V HA -0.231 3.889 4.120 0.000 0.000 0.245 99 V C 2.261 178.465 176.094 0.183 0.000 1.043 99 V CA 2.080 64.492 62.300 0.187 0.000 1.014 99 V CB -1.045 30.899 31.823 0.202 0.000 0.645 99 V HN 0.636 nan 8.190 nan 0.000 0.447 100 F N 1.715 121.698 119.950 0.056 0.000 2.065 100 F HA -0.233 4.294 4.527 0.000 0.000 0.298 100 F C 2.264 178.095 175.800 0.051 0.000 1.112 100 F CA 1.914 59.949 58.000 0.058 0.000 1.212 100 F CB -0.522 38.516 39.000 0.063 0.000 0.975 100 F HN 0.068 nan 8.300 nan 0.000 0.476 101 A N -0.247 122.740 122.820 0.277 0.000 2.014 101 A HA 0.218 4.538 4.320 0.000 0.000 0.218 101 A C 1.903 179.514 177.584 0.045 0.000 1.163 101 A CA 1.093 53.222 52.037 0.153 0.000 0.652 101 A CB -1.488 17.627 19.000 0.192 0.000 0.808 101 A HN 1.228 nan 8.150 nan 0.000 0.449 102 G N -1.064 107.772 108.800 0.061 0.000 2.182 102 G HA2 -0.149 3.811 3.960 0.000 0.000 0.248 102 G HA3 -0.149 3.811 3.960 0.000 0.000 0.248 102 G C -0.277 174.690 174.900 0.112 0.000 1.042 102 G CA 0.624 45.768 45.100 0.074 0.000 0.775 102 G HN 0.859 nan 8.290 nan 0.000 0.501 103 D N -2.230 118.244 120.400 0.123 0.000 2.769 103 D HA 0.659 5.299 4.640 0.000 0.000 0.219 103 D C 0.759 177.082 176.300 0.038 0.000 1.245 103 D CA 0.421 54.502 54.000 0.136 0.000 0.801 103 D CB 0.576 41.455 40.800 0.131 0.000 1.598 103 D HN 0.550 nan 8.370 nan 0.000 0.485 104 A N 1.630 124.525 122.820 0.126 0.000 2.169 104 A HA 0.056 4.376 4.320 0.000 0.000 0.212 104 A C 1.968 179.574 177.584 0.037 0.000 1.153 104 A CA 1.315 53.369 52.037 0.029 0.000 0.756 104 A CB -0.647 18.500 19.000 0.245 0.000 0.813 104 A HN 0.597 nan 8.150 nan 0.000 0.471 105 S N 0.126 115.886 115.700 0.100 0.000 2.378 105 S HA -0.256 4.214 4.470 0.000 0.000 0.229 105 S C 1.822 176.460 174.600 0.064 0.000 1.052 105 S CA 1.690 59.960 58.200 0.118 0.000 1.084 105 S CB -1.376 61.959 63.200 0.225 0.000 0.950 105 S HN 0.695 nan 8.310 nan 0.000 0.440 106 V N 1.427 121.382 119.914 0.070 0.000 2.324 106 V HA -0.131 3.989 4.120 0.000 0.000 0.250 106 V C 2.400 178.555 176.094 0.102 0.000 1.060 106 V CA 2.219 64.583 62.300 0.108 0.000 1.042 106 V CB -0.640 31.284 31.823 0.168 0.000 0.650 106 V HN 0.559 nan 8.190 nan 0.000 0.450 107 L N 0.088 121.339 121.223 0.045 0.000 2.027 107 L HA -0.069 4.271 4.340 0.000 0.000 0.206 107 L C 2.534 179.350 176.870 -0.090 0.000 1.074 107 L CA 2.119 56.946 54.840 -0.023 0.000 0.745 107 L CB -0.935 41.082 42.059 -0.069 0.000 0.898 107 L HN 0.314 nan 8.230 nan 0.000 0.433 108 E N 0.010 120.189 120.200 -0.035 0.000 2.051 108 E HA -0.196 4.154 4.350 0.000 0.000 0.192 108 E C 1.924 178.488 176.600 -0.060 0.000 0.991 108 E CA 1.499 57.881 56.400 -0.031 0.000 0.799 108 E CB -0.366 29.344 29.700 0.017 0.000 0.748 108 E HN 0.580 nan 8.360 nan 0.000 0.449 109 D N 0.336 120.710 120.400 -0.045 0.000 2.084 109 D HA -0.112 4.528 4.640 0.000 0.000 0.194 109 D C 1.962 178.197 176.300 -0.109 0.000 0.990 109 D CA 1.063 55.031 54.000 -0.054 0.000 0.826 109 D CB -0.177 40.608 40.800 -0.025 0.000 0.971 109 D HN 0.136 nan 8.370 nan 0.000 0.453 110 R N -0.827 119.573 120.500 -0.167 0.000 2.280 110 R HA 0.169 4.509 4.340 0.000 0.000 0.195 110 R C 1.762 177.738 176.300 -0.541 0.000 0.935 110 R CA 0.008 55.948 56.100 -0.266 0.000 1.033 110 R CB 0.315 30.537 30.300 -0.130 0.000 0.964 110 R HN 0.194 nan 8.270 nan 0.000 0.489 111 C N -0.520 118.428 119.300 -0.588 0.000 2.503 111 C HA 0.261 4.721 4.460 0.000 0.000 0.344 111 C C 2.141 176.965 174.990 -0.276 0.000 1.610 111 C CA -0.186 58.482 59.018 -0.582 0.000 2.351 111 C CB -0.467 26.814 27.740 -0.766 0.000 2.044 111 C HN 0.333 nan 8.230 nan 0.000 0.680 112 L N 1.401 122.510 121.223 -0.191 0.000 2.093 112 L HA -0.000 4.340 4.340 0.000 0.000 0.208 112 L C 1.145 177.959 176.870 -0.092 0.000 1.085 112 L CA 0.966 55.745 54.840 -0.102 0.000 0.755 112 L CB -1.072 40.956 42.059 -0.051 0.000 0.904 112 L HN 0.512 nan 8.230 nan 0.000 0.435 113 N N 0.707 119.350 118.700 -0.095 0.000 2.386 113 N HA -0.025 4.715 4.740 0.000 0.000 0.273 113 N C 1.045 176.505 175.510 -0.083 0.000 1.331 113 N CA 0.621 53.627 53.050 -0.072 0.000 0.891 113 N CB 0.256 38.703 38.487 -0.066 0.000 1.139 113 N HN 0.412 nan 8.380 nan 0.000 0.487 114 G N 2.805 111.564 108.800 -0.067 0.000 2.179 114 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 114 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 114 G C 0.704 175.535 174.900 -0.115 0.000 0.977 114 G CA 0.264 45.319 45.100 -0.075 0.000 0.641 114 G HN 0.554 nan 8.290 nan 0.000 0.533 115 L N 1.082 122.222 121.223 -0.138 0.000 2.017 115 L HA 0.166 4.506 4.340 0.000 0.000 0.208 115 L C 2.751 179.494 176.870 -0.213 0.000 1.073 115 L CA 3.035 57.728 54.840 -0.245 0.000 0.745 115 L CB -0.752 41.189 42.059 -0.198 0.000 0.894 115 L HN 0.483 nan 8.230 nan 0.000 0.432 116 R N -0.481 119.992 120.500 -0.045 0.000 2.094 116 R HA -0.242 4.098 4.340 0.000 0.000 0.239 116 R C 2.033 178.349 176.300 0.027 0.000 1.137 116 R CA 2.058 58.188 56.100 0.050 0.000 0.943 116 R CB -0.236 30.093 30.300 0.049 0.000 0.850 116 R HN 0.342 nan 8.270 nan 0.000 0.433 117 E N -0.225 119.966 120.200 -0.015 0.000 2.130 117 E HA -0.151 4.199 4.350 0.000 0.000 0.196 117 E C 1.965 178.549 176.600 -0.027 0.000 0.998 117 E CA 2.025 58.417 56.400 -0.013 0.000 0.806 117 E CB -0.396 29.290 29.700 -0.024 0.000 0.738 117 E HN 0.399 nan 8.360 nan 0.000 0.459 118 T N -0.036 114.459 114.554 -0.100 0.000 2.737 118 T HA -0.128 4.222 4.350 0.000 0.000 0.265 118 T C 1.308 175.983 174.700 -0.042 0.000 1.038 118 T CA 1.214 63.235 62.100 -0.133 0.000 1.144 118 T CB -0.371 68.325 68.868 -0.288 0.000 0.866 118 T HN 0.154 nan 8.240 nan 0.000 0.434 119 Y N 0.681 120.987 120.300 0.010 0.000 2.200 119 Y HA 0.113 4.663 4.550 0.000 0.000 0.290 119 Y C 2.115 178.024 175.900 0.015 0.000 1.137 119 Y CA -0.323 57.786 58.100 0.015 0.000 1.163 119 Y CB -0.965 37.506 38.460 0.019 0.000 0.988 119 Y HN 0.082 nan 8.280 nan 0.000 0.518 120 L N -0.252 121.074 121.223 0.171 0.000 2.079 120 L HA -0.180 4.160 4.340 0.000 0.000 0.210 120 L C 2.338 179.251 176.870 0.072 0.000 1.081 120 L CA 1.912 56.812 54.840 0.099 0.000 0.752 120 L CB -0.866 41.234 42.059 0.068 0.000 0.896 120 L HN 0.170 nan 8.230 nan 0.000 0.433 121 A N -1.607 121.250 122.820 0.062 0.000 2.021 121 A HA 0.010 4.330 4.320 0.000 0.000 0.216 121 A C 2.135 179.751 177.584 0.052 0.000 1.163 121 A CA 0.917 52.980 52.037 0.043 0.000 0.676 121 A CB -0.452 18.563 19.000 0.024 0.000 0.818 121 A HN 0.408 nan 8.150 nan 0.000 0.453 122 L N -1.579 119.692 121.223 0.080 0.000 2.341 122 L HA 0.164 4.504 4.340 0.000 0.000 0.214 122 L C 1.795 178.711 176.870 0.076 0.000 1.115 122 L CA 0.766 55.656 54.840 0.084 0.000 0.820 122 L CB -0.119 42.017 42.059 0.128 0.000 0.944 122 L HN 0.563 nan 8.230 nan 0.000 0.452 123 G N -0.265 108.582 108.800 0.079 0.000 2.157 123 G HA2 -0.230 3.730 3.960 0.000 0.000 0.239 123 G HA3 -0.230 3.730 3.960 0.000 0.000 0.239 123 G C 0.298 175.226 174.900 0.048 0.000 0.982 123 G CA 0.117 45.250 45.100 0.055 0.000 0.650 123 G HN 0.234 nan 8.290 nan 0.000 0.527 124 T N 3.661 118.256 114.554 0.068 0.000 2.851 124 T HA 0.491 4.841 4.350 0.000 0.000 0.298 124 T C -1.840 172.820 174.700 -0.068 0.000 0.977 124 T CA -0.348 61.747 62.100 -0.009 0.000 1.126 124 T CB 1.809 70.666 68.868 -0.019 0.000 0.916 124 T HN 0.217 nan 8.240 nan 0.000 0.529 125 P HA 0.164 nan 4.420 nan 0.000 0.273 125 P C 1.098 178.309 177.300 -0.149 0.000 1.319 125 P CA -0.200 62.853 63.100 -0.078 0.000 0.885 125 P CB 0.594 32.268 31.700 -0.044 0.000 1.015 126 G N 4.008 112.747 108.800 -0.102 0.000 2.442 126 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 126 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 126 G C 1.636 176.505 174.900 -0.051 0.000 1.141 126 G CA 1.064 46.114 45.100 -0.084 0.000 0.763 126 G HN 0.547 nan 8.290 nan 0.000 0.554 127 S N 0.502 116.187 115.700 -0.025 0.000 2.382 127 S HA -0.098 4.372 4.470 0.000 0.000 0.228 127 S C 2.401 176.985 174.600 -0.026 0.000 1.027 127 S CA 1.828 60.020 58.200 -0.012 0.000 0.991 127 S CB -0.443 62.755 63.200 -0.004 0.000 0.823 127 S HN 0.226 nan 8.310 nan 0.000 0.469 128 S N 1.186 116.859 115.700 -0.046 0.000 2.402 128 S HA 0.029 4.500 4.470 0.000 0.000 0.229 128 S C 1.913 176.478 174.600 -0.059 0.000 1.021 128 S CA 1.063 59.238 58.200 -0.042 0.000 0.974 128 S CB -0.483 62.699 63.200 -0.030 0.000 0.800 128 S HN 0.446 nan 8.310 nan 0.000 0.484 129 V N 2.066 121.918 119.914 -0.104 0.000 2.307 129 V HA -0.166 3.954 4.120 0.000 0.000 0.245 129 V C 2.681 178.764 176.094 -0.017 0.000 1.045 129 V CA 1.642 63.886 62.300 -0.093 0.000 1.024 129 V CB -1.229 30.483 31.823 -0.186 0.000 0.651 129 V HN 0.527 nan 8.190 nan 0.000 0.449 130 A N -0.178 122.641 122.820 -0.001 0.000 1.940 130 A HA -0.189 4.131 4.320 0.000 0.000 0.219 130 A C 2.394 179.985 177.584 0.011 0.000 1.176 130 A CA 2.204 54.257 52.037 0.027 0.000 0.631 130 A CB -0.730 18.288 19.000 0.029 0.000 0.814 130 A HN 0.346 nan 8.150 nan 0.000 0.446 131 V N -0.324 119.583 119.914 -0.012 0.000 2.407 131 V HA -0.167 3.953 4.120 0.000 0.000 0.248 131 V C 2.757 178.825 176.094 -0.044 0.000 1.055 131 V CA 1.957 64.241 62.300 -0.027 0.000 1.049 131 V CB -1.252 30.551 31.823 -0.034 0.000 0.662 131 V HN 0.628 nan 8.190 nan 0.000 0.455 132 G N -0.600 108.169 108.800 -0.051 0.000 2.403 132 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 132 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 132 G C 1.627 176.512 174.900 -0.026 0.000 1.154 132 G CA 1.040 46.096 45.100 -0.073 0.000 0.784 132 G HN 0.387 nan 8.290 nan 0.000 0.538 133 V N 1.421 121.350 119.914 0.024 0.000 2.515 133 V HA -0.018 4.102 4.120 0.000 0.000 0.250 133 V C 3.058 179.184 176.094 0.054 0.000 1.058 133 V CA 1.802 64.159 62.300 0.095 0.000 1.064 133 V CB -0.675 31.234 31.823 0.144 0.000 0.675 133 V HN 0.422 nan 8.190 nan 0.000 0.461 134 G N -0.308 108.495 108.800 0.005 0.000 2.408 134 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 134 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 134 G C 1.653 176.490 174.900 -0.105 0.000 1.150 134 G CA 0.527 45.602 45.100 -0.042 0.000 0.776 134 G HN 0.463 nan 8.290 nan 0.000 0.542 135 K N -0.381 119.964 120.400 -0.091 0.000 2.148 135 K HA 0.123 4.443 4.320 0.000 0.000 0.204 135 K C 2.558 179.072 176.600 -0.143 0.000 1.050 135 K CA 0.798 57.020 56.287 -0.109 0.000 0.942 135 K CB -0.165 32.276 32.500 -0.098 0.000 0.724 135 K HN 0.299 nan 8.250 nan 0.000 0.446 136 M N 0.636 120.153 119.600 -0.139 0.000 2.200 136 M HA -0.133 4.347 4.480 0.000 0.000 0.265 136 M C 2.294 178.297 176.300 -0.495 0.000 1.066 136 M CA 1.319 56.523 55.300 -0.161 0.000 1.127 136 M CB -0.178 32.439 32.600 0.030 0.000 1.379 136 M HN 0.049 nan 8.290 nan 0.000 0.420 137 K N 1.039 120.976 120.400 -0.772 0.000 2.009 137 K HA -0.250 4.070 4.320 0.000 0.000 0.210 137 K C 1.881 178.107 176.600 -0.622 0.000 1.049 137 K CA 1.993 57.502 56.287 -1.296 0.000 0.929 137 K CB -0.165 31.900 32.500 -0.725 0.000 0.714 137 K HN 0.306 nan 8.250 nan 0.000 0.440 138 E N -0.234 119.762 120.200 -0.340 0.000 2.077 138 E HA -0.210 4.140 4.350 0.000 0.000 0.193 138 E C 1.813 178.313 176.600 -0.166 0.000 0.989 138 E CA 1.134 57.416 56.400 -0.198 0.000 0.800 138 E CB -0.178 29.441 29.700 -0.134 0.000 0.746 138 E HN 0.459 nan 8.360 nan 0.000 0.452 139 A N 1.232 123.951 122.820 -0.169 0.000 1.877 139 A HA -0.099 4.221 4.320 0.000 0.000 0.216 139 A C 2.414 179.941 177.584 -0.096 0.000 1.186 139 A CA 1.921 53.892 52.037 -0.110 0.000 0.620 139 A CB -0.861 18.084 19.000 -0.092 0.000 0.822 139 A HN 0.429 nan 8.150 nan 0.000 0.443 140 A N -0.359 122.376 122.820 -0.143 0.000 1.877 140 A HA -0.030 4.290 4.320 0.000 0.000 0.216 140 A C 2.190 179.756 177.584 -0.030 0.000 1.186 140 A CA 1.464 53.470 52.037 -0.052 0.000 0.620 140 A CB -0.669 18.336 19.000 0.009 0.000 0.822 140 A HN 0.460 nan 8.150 nan 0.000 0.443 141 L N -0.742 120.423 121.223 -0.096 0.000 2.042 141 L HA -0.247 4.093 4.340 0.000 0.000 0.210 141 L C 3.084 179.940 176.870 -0.023 0.000 1.076 141 L CA 1.154 55.970 54.840 -0.039 0.000 0.749 141 L CB -0.466 41.549 42.059 -0.073 0.000 0.893 141 L HN 0.471 nan 8.230 nan 0.000 0.432 142 A N -0.041 122.755 122.820 -0.040 0.000 1.930 142 A HA -0.160 4.160 4.320 0.000 0.000 0.217 142 A C 2.175 179.754 177.584 -0.009 0.000 1.175 142 A CA 1.325 53.346 52.037 -0.025 0.000 0.627 142 A CB -0.582 18.398 19.000 -0.034 0.000 0.815 142 A HN 0.375 nan 8.150 nan 0.000 0.443 143 I N -0.522 120.045 120.570 -0.005 0.000 2.286 143 I HA -0.194 3.976 4.170 0.000 0.000 0.248 143 I C 2.240 178.370 176.117 0.022 0.000 1.115 143 I CA 0.950 62.255 61.300 0.010 0.000 1.392 143 I CB -0.166 37.844 38.000 0.017 0.000 1.065 143 I HN 0.155 nan 8.210 nan 0.000 0.418 144 V N 0.885 120.817 119.914 0.029 0.000 2.379 144 V HA -0.184 3.936 4.120 0.000 0.000 0.245 144 V C 1.766 177.877 176.094 0.028 0.000 1.044 144 V CA 1.575 63.899 62.300 0.040 0.000 1.036 144 V CB -0.633 31.225 31.823 0.059 0.000 0.664 144 V HN 0.458 nan 8.190 nan 0.000 0.453 145 N N 0.051 118.761 118.700 0.017 0.000 2.461 145 N HA -0.032 4.708 4.740 0.000 0.000 0.188 145 N C 0.512 176.026 175.510 0.008 0.000 1.134 145 N CA 0.221 53.278 53.050 0.011 0.000 0.878 145 N CB -0.279 38.211 38.487 0.004 0.000 0.972 145 N HN 0.443 nan 8.380 nan 0.000 0.456 146 D N 2.325 122.730 120.400 0.009 0.000 2.389 146 D HA 0.005 4.645 4.640 0.000 0.000 0.263 146 D C -1.168 175.137 176.300 0.009 0.000 1.255 146 D CA -1.515 52.489 54.000 0.007 0.000 0.914 146 D CB 1.091 41.895 40.800 0.007 0.000 1.116 146 D HN 0.145 nan 8.370 nan 0.000 0.502 147 P HA 0.006 nan 4.420 nan 0.000 0.233 147 P C 0.011 177.316 177.300 0.007 0.000 1.167 147 P CA 0.047 63.152 63.100 0.007 0.000 0.770 147 P CB 0.167 31.869 31.700 0.005 0.000 0.837 148 A N 0.368 123.192 122.820 0.007 0.000 2.425 148 A HA 0.485 4.805 4.320 0.000 0.000 0.249 148 A C 1.422 179.012 177.584 0.009 0.000 1.084 148 A CA 0.393 52.434 52.037 0.007 0.000 0.781 148 A CB -0.909 18.095 19.000 0.006 0.000 1.019 148 A HN 0.276 nan 8.150 nan 0.000 0.490 149 G N 0.124 108.930 108.800 0.009 0.000 2.225 149 G HA2 -0.196 3.764 3.960 0.000 0.000 0.267 149 G HA3 -0.196 3.764 3.960 0.000 0.000 0.267 149 G C -0.074 174.834 174.900 0.013 0.000 1.024 149 G CA 0.903 46.010 45.100 0.011 0.000 0.784 149 G HN 1.480 nan 8.290 nan 0.000 0.507 150 I N -0.734 119.843 120.570 0.012 0.000 2.787 150 I HA 0.338 4.508 4.170 0.000 0.000 0.294 150 I C 0.192 176.317 176.117 0.012 0.000 1.365 150 I CA -0.776 60.532 61.300 0.014 0.000 1.029 150 I CB 1.594 39.604 38.000 0.017 0.000 1.313 150 I HN 0.002 nan 8.210 nan 0.000 0.431 151 T N 7.766 122.327 114.554 0.012 0.000 2.822 151 T HA 0.126 4.476 4.350 0.000 0.000 0.288 151 T C -2.258 172.448 174.700 0.010 0.000 0.991 151 T CA -0.269 61.837 62.100 0.010 0.000 1.176 151 T CB -0.358 68.516 68.868 0.011 0.000 0.951 151 T HN 0.342 nan 8.240 nan 0.000 0.526 152 P HA 0.413 nan 4.420 nan 0.000 0.267 152 P C 0.055 177.359 177.300 0.007 0.000 1.205 152 P CA -0.143 62.961 63.100 0.007 0.000 0.765 152 P CB 0.947 32.650 31.700 0.005 0.000 0.828 153 G N 1.502 110.306 108.800 0.007 0.000 2.554 153 G HA2 0.312 4.273 3.960 0.000 0.000 0.306 153 G HA3 0.312 4.273 3.960 0.000 0.000 0.306 153 G C -1.957 172.946 174.900 0.005 0.000 1.320 153 G CA -0.572 44.531 45.100 0.006 0.000 0.800 153 G HN 0.489 nan 8.290 nan 0.000 0.481 154 D N -0.857 119.546 120.400 0.004 0.000 2.412 154 D HA 0.474 5.114 4.640 0.000 0.000 0.224 154 D C 0.505 176.808 176.300 0.004 0.000 1.093 154 D CA -0.371 53.630 54.000 0.003 0.000 0.850 154 D CB 0.603 41.403 40.800 0.000 0.000 1.046 154 D HN 0.337 nan 8.370 nan 0.000 0.507 155 C N 3.071 122.375 119.300 0.006 0.000 2.668 155 C HA 0.189 4.649 4.460 0.000 0.000 0.301 155 C C 2.243 177.237 174.990 0.007 0.000 1.351 155 C CA -0.374 58.650 59.018 0.010 0.000 1.757 155 C CB -1.622 26.128 27.740 0.017 0.000 2.179 155 C HN 0.767 nan 8.230 nan 0.000 0.586 156 S N 2.494 118.195 115.700 0.001 0.000 2.365 156 S HA -0.207 4.263 4.470 0.000 0.000 0.221 156 S C 2.213 176.809 174.600 -0.007 0.000 1.037 156 S CA 2.164 60.362 58.200 -0.003 0.000 1.060 156 S CB -0.233 62.964 63.200 -0.006 0.000 0.974 156 S HN 0.680 nan 8.310 nan 0.000 0.427 157 A N 1.100 123.913 122.820 -0.010 0.000 1.940 157 A HA -0.043 4.277 4.320 0.000 0.000 0.219 157 A C 2.213 179.786 177.584 -0.019 0.000 1.176 157 A CA 1.796 53.822 52.037 -0.019 0.000 0.631 157 A CB -0.907 18.081 19.000 -0.020 0.000 0.814 157 A HN 0.596 nan 8.150 nan 0.000 0.446 158 L N -0.415 120.806 121.223 -0.004 0.000 2.056 158 L HA 0.004 4.344 4.340 0.000 0.000 0.207 158 L C 2.668 179.549 176.870 0.019 0.000 1.078 158 L CA 2.090 56.937 54.840 0.010 0.000 0.749 158 L CB -0.817 41.257 42.059 0.025 0.000 0.901 158 L HN 0.330 nan 8.230 nan 0.000 0.433 159 A N -1.594 121.237 122.820 0.018 0.000 1.902 159 A HA -0.228 4.092 4.320 0.000 0.000 0.217 159 A C 2.531 180.122 177.584 0.011 0.000 1.181 159 A CA 1.923 53.976 52.037 0.027 0.000 0.623 159 A CB -1.123 17.886 19.000 0.016 0.000 0.818 159 A HN 0.528 nan 8.150 nan 0.000 0.443 160 S N -0.684 115.008 115.700 -0.014 0.000 2.368 160 S HA -0.223 4.247 4.470 0.000 0.000 0.225 160 S C 2.056 176.606 174.600 -0.083 0.000 1.030 160 S CA 1.726 59.904 58.200 -0.037 0.000 0.999 160 S CB -0.340 62.836 63.200 -0.041 0.000 0.844 160 S HN 0.699 nan 8.310 nan 0.000 0.459 161 E N 0.261 120.394 120.200 -0.111 0.000 2.051 161 E HA -0.123 4.227 4.350 0.000 0.000 0.192 161 E C 2.035 178.426 176.600 -0.349 0.000 0.991 161 E CA 1.461 57.706 56.400 -0.260 0.000 0.799 161 E CB -0.281 29.318 29.700 -0.168 0.000 0.748 161 E HN 0.652 nan 8.360 nan 0.000 0.449 162 I N 1.042 121.583 120.570 -0.048 0.000 2.226 162 I HA -0.266 3.904 4.170 0.000 0.000 0.245 162 I C 2.610 178.877 176.117 0.250 0.000 1.100 162 I CA 1.012 62.409 61.300 0.162 0.000 1.374 162 I CB -0.377 37.767 38.000 0.241 0.000 1.057 162 I HN 0.211 nan 8.210 nan 0.000 0.413 163 A N 0.917 123.826 122.820 0.149 0.000 1.877 163 A HA -0.229 4.091 4.320 0.000 0.000 0.216 163 A C 2.499 180.162 177.584 0.131 0.000 1.186 163 A CA 2.159 54.303 52.037 0.177 0.000 0.620 163 A CB -0.928 18.107 19.000 0.058 0.000 0.822 163 A HN 0.526 nan 8.150 nan 0.000 0.443 164 S N -1.343 114.331 115.700 -0.043 0.000 2.440 164 S HA -0.201 4.269 4.470 0.000 0.000 0.238 164 S C 1.782 176.364 174.600 -0.029 0.000 1.010 164 S CA 1.555 59.701 58.200 -0.089 0.000 0.972 164 S CB -0.707 62.363 63.200 -0.216 0.000 0.774 164 S HN 0.535 nan 8.310 nan 0.000 0.501 165 Y N 0.597 120.931 120.300 0.056 0.000 2.243 165 Y HA 0.263 4.813 4.550 0.000 0.000 0.293 165 Y C 2.046 177.918 175.900 -0.047 0.000 1.124 165 Y CA -0.370 57.711 58.100 -0.031 0.000 1.159 165 Y CB -1.127 37.260 38.460 -0.122 0.000 1.008 165 Y HN 0.232 nan 8.280 nan 0.000 0.527 166 F N 0.731 120.791 119.950 0.184 0.000 2.126 166 F HA -0.223 4.304 4.527 0.000 0.000 0.299 166 F C 2.105 177.953 175.800 0.080 0.000 1.096 166 F CA 1.657 59.724 58.000 0.110 0.000 1.255 166 F CB -0.507 38.537 39.000 0.073 0.000 0.997 166 F HN 0.045 nan 8.300 nan 0.000 0.479 167 D N -0.180 120.370 120.400 0.250 0.000 2.123 167 D HA -0.149 4.491 4.640 0.000 0.000 0.196 167 D C 2.362 178.731 176.300 0.115 0.000 0.992 167 D CA 1.075 55.162 54.000 0.145 0.000 0.833 167 D CB -0.412 40.444 40.800 0.094 0.000 0.954 167 D HN 0.234 nan 8.370 nan 0.000 0.455 168 R N 0.654 121.224 120.500 0.117 0.000 2.103 168 R HA -0.128 4.212 4.340 0.000 0.000 0.242 168 R C 2.322 178.673 176.300 0.086 0.000 1.142 168 R CA 1.443 57.601 56.100 0.098 0.000 0.960 168 R CB -0.265 30.109 30.300 0.123 0.000 0.858 168 R HN 0.119 nan 8.270 nan 0.000 0.439 169 A N 0.537 123.415 122.820 0.096 0.000 1.858 169 A HA -0.201 4.119 4.320 0.000 0.000 0.216 169 A C 2.435 180.078 177.584 0.099 0.000 1.190 169 A CA 1.606 53.694 52.037 0.086 0.000 0.617 169 A CB -1.013 18.042 19.000 0.091 0.000 0.827 169 A HN 0.497 nan 8.150 nan 0.000 0.443 170 C N -0.848 118.520 119.300 0.114 0.000 2.401 170 C HA -0.065 4.395 4.460 0.000 0.000 0.276 170 C C 3.309 178.345 174.990 0.075 0.000 1.233 170 C CA 0.982 60.056 59.018 0.094 0.000 1.753 170 C CB -1.506 26.287 27.740 0.089 0.000 2.029 170 C HN 0.696 nan 8.230 nan 0.000 0.478 171 A N 0.282 123.144 122.820 0.070 0.000 1.930 171 A HA 0.110 4.430 4.320 0.000 0.000 0.217 171 A C 2.346 179.964 177.584 0.056 0.000 1.175 171 A CA 1.935 54.005 52.037 0.056 0.000 0.627 171 A CB -0.808 18.222 19.000 0.051 0.000 0.815 171 A HN 0.600 nan 8.150 nan 0.000 0.443 172 A N -0.239 122.617 122.820 0.060 0.000 2.015 172 A HA 0.079 4.399 4.320 0.000 0.000 0.219 172 A C 2.125 179.753 177.584 0.075 0.000 1.163 172 A CA 1.910 53.978 52.037 0.052 0.000 0.646 172 A CB -0.767 18.254 19.000 0.036 0.000 0.806 172 A HN 1.136 nan 8.150 nan 0.000 0.448 173 V N -3.805 116.174 119.914 0.108 0.000 3.307 173 V HA 0.157 4.277 4.120 0.000 0.000 0.253 173 V C 1.097 177.263 176.094 0.120 0.000 1.149 173 V CA 0.589 62.991 62.300 0.170 0.000 1.112 173 V CB -0.576 31.388 31.823 0.234 0.000 0.777 173 V HN 0.238 nan 8.190 nan 0.000 0.464 174 S N 0.000 115.747 115.700 0.078 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.232 58.200 0.053 0.000 1.107 174 S CB 0.000 63.224 63.200 0.041 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517