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 3mjr_1_A DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLSEDWE VVPEPVARWS NXXXXXXXXX DATA SEQUENCE XLTMSQKNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGKLKDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESESMNE TEWTIYQDWH DWMNNQFGXS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.268 176.300 -0.053 0.000 0.893 20 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 20 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 21 I N 3.637 124.170 120.570 -0.061 0.000 2.618 21 I HA 0.091 4.254 4.170 -0.012 0.000 0.284 21 I C 0.588 176.630 176.117 -0.125 0.000 1.146 21 I CA 0.511 61.757 61.300 -0.090 0.000 1.425 21 I CB 0.979 38.926 38.000 -0.089 0.000 1.383 21 I HN 0.175 nan 8.210 nan 0.000 0.562 22 K N 6.506 126.804 120.400 -0.171 0.000 2.234 22 K HA 0.412 4.724 4.320 -0.012 0.000 0.282 22 K C -0.360 176.052 176.600 -0.313 0.000 1.039 22 K CA -0.611 55.546 56.287 -0.217 0.000 0.928 22 K CB 0.574 32.932 32.500 -0.236 0.000 1.039 22 K HN 0.594 nan 8.250 nan 0.000 0.470 23 K N 1.680 121.917 120.400 -0.271 0.000 2.293 23 K HA 0.557 4.870 4.320 -0.012 0.000 0.267 23 K C -1.306 175.128 176.600 -0.278 0.000 1.010 23 K CA -0.480 55.588 56.287 -0.365 0.000 0.875 23 K CB 0.856 33.224 32.500 -0.220 0.000 1.106 23 K HN 0.578 nan 8.250 nan 0.000 0.450 24 I N 1.449 121.793 120.570 -0.377 0.000 2.498 24 I HA 0.183 4.346 4.170 -0.012 0.000 0.290 24 I C -0.344 175.779 176.117 0.010 0.000 1.032 24 I CA -0.201 61.023 61.300 -0.127 0.000 1.073 24 I CB 2.200 40.138 38.000 -0.104 0.000 1.251 24 I HN 0.393 nan 8.210 nan 0.000 0.426 25 S N 6.083 121.874 115.700 0.153 0.000 2.554 25 S HA 0.638 5.101 4.470 -0.012 0.000 0.278 25 S C -0.378 174.354 174.600 0.220 0.000 1.242 25 S CA -0.618 57.731 58.200 0.249 0.000 1.051 25 S CB 0.437 63.819 63.200 0.303 0.000 0.986 25 S HN 0.353 nan 8.310 nan 0.000 0.502 26 I N 4.674 125.388 120.570 0.240 0.000 2.328 26 I HA 0.451 4.614 4.170 -0.012 0.000 0.287 26 I C 0.049 176.288 176.117 0.203 0.000 1.012 26 I CA -0.534 60.881 61.300 0.192 0.000 1.195 26 I CB 0.942 39.052 38.000 0.185 0.000 1.350 26 I HN 0.554 nan 8.210 nan 0.000 0.464 27 E N 4.319 124.622 120.200 0.171 0.000 2.281 27 E HA 0.867 5.210 4.350 -0.012 0.000 0.262 27 E C -0.056 176.650 176.600 0.178 0.000 0.933 27 E CA -0.775 55.764 56.400 0.232 0.000 0.809 27 E CB 3.176 32.996 29.700 0.200 0.000 1.242 27 E HN 0.824 nan 8.360 nan 0.000 0.418 28 G N 0.954 109.813 108.800 0.099 0.000 2.347 28 G HA2 0.008 3.961 3.960 -0.012 0.000 0.303 28 G HA3 0.008 3.961 3.960 -0.012 0.000 0.303 28 G C -0.845 173.850 174.900 -0.343 0.000 1.481 28 G CA -1.007 43.980 45.100 -0.188 0.000 0.914 28 G HN 0.319 nan 8.290 nan 0.000 0.638 29 N N -0.736 117.733 118.700 -0.384 0.000 2.307 29 N HA 0.157 4.890 4.740 -0.012 0.000 0.230 29 N C 0.944 176.476 175.510 0.037 0.000 1.297 29 N CA -0.212 52.751 53.050 -0.144 0.000 0.884 29 N CB 0.238 38.688 38.487 -0.061 0.000 1.115 29 N HN 0.476 nan 8.380 nan 0.000 0.436 30 I N 1.559 122.193 120.570 0.106 0.000 2.752 30 I HA -0.064 4.099 4.170 -0.012 0.000 0.289 30 I C 1.117 177.305 176.117 0.117 0.000 1.197 30 I CA 0.550 61.947 61.300 0.160 0.000 1.432 30 I CB 0.019 38.143 38.000 0.206 0.000 1.359 30 I HN 0.722 nan 8.210 nan 0.000 0.571 31 A N 4.739 127.630 122.820 0.120 0.000 2.869 31 A HA -0.223 4.090 4.320 -0.012 0.000 0.280 31 A C 1.555 179.197 177.584 0.096 0.000 1.458 31 A CA 0.846 52.944 52.037 0.102 0.000 0.776 31 A CB -1.787 17.270 19.000 0.095 0.000 1.028 31 A HN 1.039 nan 8.150 nan 0.000 0.547 32 A N -0.861 122.016 122.820 0.094 0.000 1.968 32 A HA 0.462 4.775 4.320 -0.012 0.000 0.217 32 A C 2.514 180.188 177.584 0.150 0.000 1.169 32 A CA 1.852 53.941 52.037 0.086 0.000 0.638 32 A CB -0.413 18.613 19.000 0.044 0.000 0.812 32 A HN 2.780 nan 8.150 nan 0.000 0.446 33 G N -0.963 107.940 108.800 0.172 0.000 2.151 33 G HA2 -0.174 3.779 3.960 -0.012 0.000 0.156 33 G HA3 -0.174 3.779 3.960 -0.012 0.000 0.156 33 G C 0.647 175.734 174.900 0.313 0.000 1.017 33 G CA 0.466 45.727 45.100 0.269 0.000 0.686 33 G HN 0.437 nan 8.290 nan 0.000 0.503 34 K N 0.197 120.717 120.400 0.200 0.000 2.057 34 K HA -0.026 4.287 4.320 -0.012 0.000 0.207 34 K C 2.591 179.304 176.600 0.188 0.000 1.049 34 K CA 1.564 57.964 56.287 0.188 0.000 0.931 34 K CB -0.193 32.401 32.500 0.156 0.000 0.714 34 K HN 0.304 nan 8.250 nan 0.000 0.440 35 S N 0.174 115.967 115.700 0.154 0.000 2.406 35 S HA -0.083 4.380 4.470 -0.012 0.000 0.228 35 S C 1.792 176.463 174.600 0.119 0.000 1.020 35 S CA 1.425 59.692 58.200 0.111 0.000 0.965 35 S CB -0.190 63.059 63.200 0.082 0.000 0.798 35 S HN 0.297 nan 8.310 nan 0.000 0.488 36 T N 1.393 116.054 114.554 0.179 0.000 2.701 36 T HA -0.050 4.293 4.350 -0.012 0.000 0.263 36 T C 1.383 176.259 174.700 0.294 0.000 1.040 36 T CA 1.302 63.527 62.100 0.207 0.000 1.147 36 T CB -0.604 68.372 68.868 0.181 0.000 0.865 36 T HN 0.440 nan 8.240 nan 0.000 0.426 37 F N 1.581 121.656 119.950 0.207 0.000 2.095 37 F HA -0.074 4.444 4.527 -0.014 0.000 0.298 37 F C 2.434 178.144 175.800 -0.150 0.000 1.104 37 F CA 0.416 58.403 58.000 -0.022 0.000 1.232 37 F CB -0.860 37.996 39.000 -0.241 0.000 0.987 37 F HN -0.071 nan 8.300 nan 0.000 0.475 38 V N 0.889 120.713 119.914 -0.150 0.000 2.407 38 V HA -0.278 3.835 4.120 -0.012 0.000 0.248 38 V C 1.983 177.951 176.094 -0.209 0.000 1.055 38 V CA 2.230 64.364 62.300 -0.276 0.000 1.049 38 V CB -0.586 31.189 31.823 -0.081 0.000 0.662 38 V HN 0.372 nan 8.190 nan 0.000 0.455 39 N N -0.180 118.463 118.700 -0.095 0.000 2.459 39 N HA 0.007 4.739 4.740 -0.012 0.000 0.181 39 N C 1.585 177.028 175.510 -0.112 0.000 1.046 39 N CA 1.238 54.251 53.050 -0.062 0.000 0.904 39 N CB -0.075 38.409 38.487 -0.005 0.000 0.964 39 N HN 0.482 nan 8.380 nan 0.000 0.444 40 I N 0.449 120.889 120.570 -0.217 0.000 2.400 40 I HA -0.117 4.046 4.170 -0.012 0.000 0.248 40 I C 1.879 177.772 176.117 -0.374 0.000 1.109 40 I CA 0.571 61.656 61.300 -0.357 0.000 1.425 40 I CB 0.028 37.687 38.000 -0.568 0.000 1.094 40 I HN -0.008 nan 8.210 nan 0.000 0.425 41 L N 0.954 121.891 121.223 -0.476 0.000 2.141 41 L HA -0.177 4.156 4.340 -0.012 0.000 0.209 41 L C 2.463 179.363 176.870 0.050 0.000 1.094 41 L CA 1.192 55.850 54.840 -0.304 0.000 0.763 41 L CB -0.556 41.025 42.059 -0.797 0.000 0.908 41 L HN 0.286 nan 8.230 nan 0.000 0.437 42 K N -0.154 120.239 120.400 -0.011 0.000 2.365 42 K HA -0.144 4.169 4.320 -0.012 0.000 0.199 42 K C 1.686 178.327 176.600 0.068 0.000 1.045 42 K CA 1.039 57.386 56.287 0.100 0.000 0.962 42 K CB -0.087 32.453 32.500 0.068 0.000 0.759 42 K HN 0.359 nan 8.250 nan 0.000 0.469 43 Q N 0.348 120.159 119.800 0.017 0.000 2.425 43 Q HA 0.143 4.475 4.340 -0.012 0.000 0.204 43 Q C 1.634 177.629 176.000 -0.008 0.000 0.933 43 Q CA 0.306 56.114 55.803 0.007 0.000 0.939 43 Q CB 0.249 28.990 28.738 0.006 0.000 1.044 43 Q HN 0.392 nan 8.270 nan 0.000 0.513 44 L N -0.990 120.220 121.223 -0.023 0.000 2.316 44 L HA 0.137 4.470 4.340 -0.012 0.000 0.207 44 L C 0.955 177.663 176.870 -0.269 0.000 1.070 44 L CA 0.228 55.005 54.840 -0.105 0.000 0.820 44 L CB 0.605 42.617 42.059 -0.078 0.000 0.992 44 L HN -0.115 nan 8.230 nan 0.000 0.466 45 S N -1.018 114.468 115.700 -0.356 0.000 2.547 45 S HA 0.229 4.692 4.470 -0.012 0.000 0.281 45 S C 0.454 174.897 174.600 -0.262 0.000 1.118 45 S CA -0.638 57.236 58.200 -0.543 0.000 0.947 45 S CB 1.606 63.941 63.200 -1.442 0.000 1.053 45 S HN 0.180 nan 8.310 nan 0.000 0.482 46 E N 1.989 122.076 120.200 -0.188 0.000 2.204 46 E HA -0.133 4.210 4.350 -0.012 0.000 0.195 46 E C 0.175 176.759 176.600 -0.026 0.000 0.990 46 E CA 1.117 57.471 56.400 -0.077 0.000 0.821 46 E CB 0.064 29.724 29.700 -0.066 0.000 0.750 46 E HN 0.604 nan 8.360 nan 0.000 0.477 47 D N -1.030 119.334 120.400 -0.060 0.000 2.340 47 D HA -0.028 4.605 4.640 -0.012 0.000 0.220 47 D C -0.411 176.086 176.300 0.327 0.000 1.039 47 D CA 0.375 54.424 54.000 0.081 0.000 0.866 47 D CB 0.084 40.927 40.800 0.072 0.000 0.913 47 D HN 0.113 nan 8.370 nan 0.000 0.523 48 W N 1.178 122.489 121.300 0.019 0.000 2.478 48 W HA 0.626 5.278 4.660 -0.013 0.000 0.318 48 W C 0.637 177.197 176.519 0.068 0.000 1.062 48 W CA -1.248 56.135 57.345 0.063 0.000 1.210 48 W CB 0.177 29.758 29.460 0.202 0.000 1.325 48 W HN -0.247 nan 8.180 nan 0.000 0.496 49 E N 0.586 120.937 120.200 0.250 0.000 2.392 49 E HA 0.798 5.141 4.350 -0.012 0.000 0.269 49 E C -1.753 174.960 176.600 0.189 0.000 0.924 49 E CA -0.863 55.642 56.400 0.175 0.000 0.784 49 E CB 2.748 32.509 29.700 0.101 0.000 1.292 49 E HN 0.264 nan 8.360 nan 0.000 0.447 50 V N 0.670 120.679 119.914 0.160 0.000 2.680 50 V HA 0.640 4.753 4.120 -0.012 0.000 0.309 50 V C -0.823 175.364 176.094 0.154 0.000 1.052 50 V CA -0.614 61.785 62.300 0.165 0.000 0.908 50 V CB 1.894 33.785 31.823 0.115 0.000 1.001 50 V HN 0.725 nan 8.190 nan 0.000 0.431 51 V N 7.303 127.339 119.914 0.204 0.000 2.305 51 V HA 0.365 4.478 4.120 -0.012 0.000 0.275 51 V C -2.306 173.859 176.094 0.119 0.000 1.020 51 V CA -1.498 60.909 62.300 0.178 0.000 0.811 51 V CB 1.298 33.304 31.823 0.304 0.000 1.031 51 V HN 0.750 nan 8.190 nan 0.000 0.439 52 P HA 0.209 nan 4.420 nan 0.000 0.277 52 P C -0.291 176.988 177.300 -0.035 0.000 1.276 52 P CA -0.517 62.598 63.100 0.025 0.000 0.788 52 P CB 0.684 32.391 31.700 0.011 0.000 1.114 53 E N 1.696 121.861 120.200 -0.059 0.000 2.220 53 E HA 0.036 4.379 4.350 -0.012 0.000 0.272 53 E C -1.442 174.997 176.600 -0.270 0.000 1.099 53 E CA -1.766 54.548 56.400 -0.143 0.000 0.907 53 E CB -0.238 29.396 29.700 -0.110 0.000 1.022 53 E HN 0.225 nan 8.360 nan 0.000 0.428 54 P HA -0.222 nan 4.420 nan 0.000 0.216 54 P C 1.290 177.935 177.300 -1.092 0.000 1.150 54 P CA 1.568 64.332 63.100 -0.559 0.000 0.843 54 P CB -0.037 31.343 31.700 -0.533 0.000 0.787 55 V N -0.407 118.891 119.914 -1.027 0.000 3.141 55 V HA 0.090 4.203 4.120 -0.012 0.000 0.265 55 V C 2.371 178.233 176.094 -0.388 0.000 1.126 55 V CA 2.181 63.894 62.300 -0.978 0.000 1.141 55 V CB -1.241 30.251 31.823 -0.552 0.000 0.743 55 V HN 0.141 nan 8.190 nan 0.000 0.492 56 A N 0.108 122.761 122.820 -0.278 0.000 2.081 56 A HA 0.292 4.605 4.320 -0.012 0.000 0.214 56 A C 2.375 179.936 177.584 -0.037 0.000 1.158 56 A CA 1.218 53.203 52.037 -0.086 0.000 0.724 56 A CB -0.322 18.651 19.000 -0.046 0.000 0.826 56 A HN 0.769 nan 8.150 nan 0.000 0.463 57 R N -1.411 119.026 120.500 -0.105 0.000 2.313 57 R HA 0.016 4.349 4.340 -0.012 0.000 0.199 57 R C 1.143 177.591 176.300 0.247 0.000 0.958 57 R CA 0.698 56.819 56.100 0.035 0.000 1.047 57 R CB -1.188 29.121 30.300 0.016 0.000 0.955 57 R HN 0.746 nan 8.270 nan 0.000 0.481 58 W N -0.461 120.881 121.300 0.070 0.000 3.290 58 W HA 0.324 4.974 4.660 -0.017 0.000 0.287 58 W C 1.407 177.980 176.519 0.090 0.000 1.288 58 W CA -0.241 57.158 57.345 0.091 0.000 1.725 58 W CB -0.252 29.290 29.460 0.135 0.000 1.103 58 W HN 0.329 nan 8.180 nan 0.000 0.670 59 S N -0.327 115.534 115.700 0.267 0.000 2.441 59 S HA 0.137 4.600 4.470 -0.012 0.000 0.224 59 S C 1.032 175.705 174.600 0.121 0.000 1.043 59 S CA 1.183 59.489 58.200 0.176 0.000 0.948 59 S CB -0.109 63.173 63.200 0.137 0.000 0.810 59 S HN 0.356 nan 8.310 nan 0.000 0.504 72 T N -1.880 112.691 114.554 0.027 0.000 1.803 72 T HA -0.277 4.066 4.350 -0.012 0.000 0.613 72 T C 1.038 175.756 174.700 0.031 0.000 0.923 72 T CA 1.426 63.549 62.100 0.038 0.000 3.257 72 T CB -0.876 68.028 68.868 0.059 0.000 1.901 72 T HN 0.988 nan 8.240 nan 0.000 0.423 73 M N 3.452 123.063 119.600 0.019 0.000 2.255 73 M HA 0.017 4.490 4.480 -0.012 0.000 0.259 73 M C 3.014 179.317 176.300 0.004 0.000 1.071 73 M CA 3.541 58.839 55.300 -0.004 0.000 1.074 73 M CB -2.039 30.556 32.600 -0.008 0.000 1.384 73 M HN 2.169 nan 8.290 nan 0.000 0.415 74 S N -0.339 115.403 115.700 0.070 0.000 2.359 74 S HA -0.345 4.118 4.470 -0.012 0.000 0.222 74 S C 1.985 176.621 174.600 0.060 0.000 1.038 74 S CA 1.989 60.279 58.200 0.150 0.000 1.051 74 S CB -0.951 62.358 63.200 0.181 0.000 0.944 74 S HN 0.824 nan 8.310 nan 0.000 0.433 75 Q N 1.024 120.869 119.800 0.074 0.000 2.124 75 Q HA -0.110 4.223 4.340 -0.012 0.000 0.202 75 Q C 2.431 178.380 176.000 -0.085 0.000 0.977 75 Q CA 1.498 57.327 55.803 0.043 0.000 0.850 75 Q CB -0.258 28.553 28.738 0.121 0.000 0.901 75 Q HN 0.769 nan 8.270 nan 0.000 0.429 76 K N 0.719 121.077 120.400 -0.070 0.000 2.032 76 K HA -0.196 4.116 4.320 -0.012 0.000 0.209 76 K C 1.462 177.944 176.600 -0.197 0.000 1.048 76 K CA 1.676 57.901 56.287 -0.103 0.000 0.927 76 K CB 0.082 32.538 32.500 -0.073 0.000 0.712 76 K HN 0.114 nan 8.250 nan 0.000 0.441 77 N N 0.164 118.710 118.700 -0.257 0.000 2.135 77 N HA -0.070 4.663 4.740 -0.012 0.000 0.186 77 N C 1.845 177.000 175.510 -0.591 0.000 1.027 77 N CA 1.418 54.209 53.050 -0.431 0.000 0.849 77 N CB -0.852 37.301 38.487 -0.556 0.000 1.002 77 N HN 0.384 nan 8.380 nan 0.000 0.425 78 G N 0.242 108.572 108.800 -0.784 0.000 2.433 78 G HA2 -0.168 3.785 3.960 -0.012 0.000 0.216 78 G HA3 -0.168 3.785 3.960 -0.012 0.000 0.216 78 G C 1.639 176.142 174.900 -0.662 0.000 1.186 78 G CA 1.152 45.274 45.100 -1.631 0.000 0.779 78 G HN 0.423 nan 8.290 nan 0.000 0.543 79 G N 1.192 109.776 108.800 -0.359 0.000 2.553 79 G HA2 -0.348 3.605 3.960 -0.012 0.000 0.218 79 G HA3 -0.348 3.605 3.960 -0.012 0.000 0.218 79 G C 1.793 176.627 174.900 -0.110 0.000 1.195 79 G CA 1.303 46.354 45.100 -0.082 0.000 0.779 79 G HN 0.408 nan 8.290 nan 0.000 0.577 80 N N 0.549 119.132 118.700 -0.196 0.000 2.084 80 N HA -0.138 4.595 4.740 -0.012 0.000 0.190 80 N C 2.574 177.910 175.510 -0.291 0.000 1.030 80 N CA 2.061 54.975 53.050 -0.226 0.000 0.849 80 N CB -0.610 37.727 38.487 -0.249 0.000 1.012 80 N HN 0.364 nan 8.380 nan 0.000 0.423 81 V N -0.421 119.304 119.914 -0.315 0.000 2.759 81 V HA -0.062 4.051 4.120 -0.012 0.000 0.256 81 V C 2.296 178.375 176.094 -0.024 0.000 1.080 81 V CA 0.864 63.017 62.300 -0.245 0.000 1.101 81 V CB -0.869 30.886 31.823 -0.115 0.000 0.698 81 V HN 0.057 nan 8.190 nan 0.000 0.477 82 L N 0.570 121.837 121.223 0.074 0.000 1.994 82 L HA -0.146 4.187 4.340 -0.012 0.000 0.208 82 L C 2.698 179.547 176.870 -0.036 0.000 1.071 82 L CA 2.630 57.510 54.840 0.066 0.000 0.745 82 L CB -0.742 41.504 42.059 0.311 0.000 0.892 82 L HN 0.450 nan 8.230 nan 0.000 0.431 83 Q N -1.023 118.789 119.800 0.021 0.000 2.050 83 Q HA -0.234 4.099 4.340 -0.012 0.000 0.202 83 Q C 2.258 178.236 176.000 -0.036 0.000 0.980 83 Q CA 2.163 57.999 55.803 0.055 0.000 0.840 83 Q CB -0.169 28.574 28.738 0.009 0.000 0.898 83 Q HN 0.564 nan 8.270 nan 0.000 0.424 84 M N -0.337 119.134 119.600 -0.216 0.000 2.108 84 M HA -0.229 4.244 4.480 -0.012 0.000 0.261 84 M C 2.329 178.544 176.300 -0.142 0.000 1.066 84 M CA 1.450 56.545 55.300 -0.341 0.000 1.107 84 M CB -0.271 31.709 32.600 -1.034 0.000 1.356 84 M HN 0.353 nan 8.290 nan 0.000 0.406 85 M N -0.274 119.201 119.600 -0.209 0.000 2.108 85 M HA -0.211 4.261 4.480 -0.012 0.000 0.261 85 M C 1.728 177.939 176.300 -0.148 0.000 1.066 85 M CA 2.022 57.228 55.300 -0.157 0.000 1.107 85 M CB -0.587 31.697 32.600 -0.525 0.000 1.356 85 M HN 0.198 nan 8.290 nan 0.000 0.406 86 Y N -0.278 119.955 120.300 -0.111 0.000 2.314 86 Y HA -0.125 4.420 4.550 -0.008 0.000 0.293 86 Y C 2.311 178.193 175.900 -0.031 0.000 1.129 86 Y CA 0.894 58.947 58.100 -0.078 0.000 1.201 86 Y CB 0.002 38.418 38.460 -0.074 0.000 0.999 86 Y HN 0.250 nan 8.280 nan 0.000 0.541 87 E N 0.145 120.431 120.200 0.143 0.000 2.158 87 E HA -0.064 4.279 4.350 -0.012 0.000 0.191 87 E C 0.396 177.074 176.600 0.129 0.000 0.982 87 E CA 0.902 57.371 56.400 0.114 0.000 0.823 87 E CB 0.217 29.973 29.700 0.092 0.000 0.766 87 E HN 0.166 nan 8.360 nan 0.000 0.468 88 K N 0.137 120.648 120.400 0.185 0.000 2.987 88 K HA 0.124 4.437 4.320 -0.012 0.000 0.224 88 K C -2.270 174.438 176.600 0.180 0.000 1.209 88 K CA -0.865 55.532 56.287 0.184 0.000 0.971 88 K CB 1.517 34.149 32.500 0.219 0.000 1.252 88 K HN -0.217 nan 8.250 nan 0.000 0.580 89 P HA -0.201 nan 4.420 nan 0.000 0.217 89 P C 0.880 178.210 177.300 0.051 0.000 1.151 89 P CA 1.185 64.317 63.100 0.054 0.000 0.828 89 P CB 0.353 32.043 31.700 -0.018 0.000 0.788 90 E N 1.153 121.360 120.200 0.011 0.000 2.347 90 E HA -0.183 4.160 4.350 -0.012 0.000 0.196 90 E C 1.992 178.551 176.600 -0.068 0.000 1.008 90 E CA 0.947 57.339 56.400 -0.014 0.000 0.852 90 E CB -0.778 28.908 29.700 -0.024 0.000 0.783 90 E HN 0.154 nan 8.360 nan 0.000 0.505 91 R N -0.351 120.067 120.500 -0.137 0.000 2.127 91 R HA 0.023 4.356 4.340 -0.012 0.000 0.217 91 R C 1.063 177.063 176.300 -0.500 0.000 1.074 91 R CA 1.241 57.097 56.100 -0.406 0.000 0.991 91 R CB -0.394 29.531 30.300 -0.625 0.000 0.895 91 R HN 0.243 nan 8.270 nan 0.000 0.450 92 W N -0.981 120.351 121.300 0.053 0.000 2.871 92 W HA 0.370 5.024 4.660 -0.009 0.000 0.340 92 W C 1.718 178.319 176.519 0.136 0.000 1.058 92 W CA -0.317 57.077 57.345 0.083 0.000 1.633 92 W CB 0.562 30.045 29.460 0.039 0.000 1.067 92 W HN -0.055 nan 8.180 nan 0.000 0.554 93 S N 1.094 116.967 115.700 0.289 0.000 2.359 93 S HA -0.267 4.195 4.470 -0.012 0.000 0.224 93 S C 1.528 176.310 174.600 0.302 0.000 1.035 93 S CA 1.665 60.017 58.200 0.253 0.000 1.018 93 S CB -0.693 62.602 63.200 0.158 0.000 0.876 93 S HN 0.351 nan 8.310 nan 0.000 0.448 94 F N 2.378 122.429 119.950 0.169 0.000 2.126 94 F HA -0.188 4.332 4.527 -0.012 0.000 0.299 94 F C 2.444 178.351 175.800 0.179 0.000 1.096 94 F CA 1.742 59.842 58.000 0.168 0.000 1.255 94 F CB -0.805 38.266 39.000 0.119 0.000 0.997 94 F HN 0.121 nan 8.300 nan 0.000 0.479 95 T N 0.012 114.766 114.554 0.332 0.000 2.770 95 T HA -0.133 4.210 4.350 -0.012 0.000 0.263 95 T C 0.440 175.245 174.700 0.174 0.000 1.039 95 T CA 0.698 62.945 62.100 0.244 0.000 1.142 95 T CB -0.579 68.571 68.868 0.470 0.000 0.868 95 T HN 0.119 nan 8.240 nan 0.000 0.435 96 F N 2.199 122.241 119.950 0.154 0.000 2.438 96 F HA 0.306 4.825 4.527 -0.013 0.000 0.356 96 F C 1.103 176.962 175.800 0.099 0.000 1.099 96 F CA -0.152 57.933 58.000 0.141 0.000 1.185 96 F CB 0.474 39.545 39.000 0.118 0.000 1.115 96 F HN -0.020 nan 8.300 nan 0.000 0.526 97 Q N 1.464 121.274 119.800 0.016 0.000 7.908 97 Q HA -0.191 4.142 4.340 -0.012 0.000 0.367 97 Q C 1.527 177.616 176.000 0.148 0.000 0.988 97 Q CA 1.809 57.687 55.803 0.126 0.000 0.537 97 Q CB -1.448 27.357 28.738 0.112 0.000 0.158 97 Q HN 0.703 nan 8.270 nan 0.000 0.895 98 T N 0.609 115.086 114.554 -0.129 0.000 2.777 98 T HA -0.101 4.242 4.350 -0.012 0.000 0.266 98 T C 1.468 176.032 174.700 -0.227 0.000 1.040 98 T CA 1.664 63.425 62.100 -0.565 0.000 1.141 98 T CB -0.365 67.886 68.868 -1.028 0.000 0.868 98 T HN 0.309 nan 8.240 nan 0.000 0.444 99 Y N 2.104 122.266 120.300 -0.230 0.000 2.220 99 Y HA 0.132 4.674 4.550 -0.014 0.000 0.291 99 Y C 2.577 178.489 175.900 0.020 0.000 1.129 99 Y CA 0.546 58.574 58.100 -0.120 0.000 1.161 99 Y CB -0.917 37.433 38.460 -0.184 0.000 0.997 99 Y HN 0.171 nan 8.280 nan 0.000 0.522 100 A N -0.911 121.842 122.820 -0.111 0.000 1.883 100 A HA -0.279 4.034 4.320 -0.012 0.000 0.217 100 A C 2.530 180.039 177.584 -0.124 0.000 1.186 100 A CA 1.864 53.791 52.037 -0.183 0.000 0.624 100 A CB -1.732 17.039 19.000 -0.382 0.000 0.822 100 A HN 0.661 nan 8.150 nan 0.000 0.444 101 C N -1.130 118.200 119.300 0.051 0.000 2.453 101 C HA -0.007 4.446 4.460 -0.012 0.000 0.277 101 C C 2.559 177.610 174.990 0.101 0.000 1.262 101 C CA 1.084 60.192 59.018 0.150 0.000 1.718 101 C CB -1.446 26.558 27.740 0.440 0.000 2.031 101 C HN 0.665 nan 8.230 nan 0.000 0.480 102 L N 1.492 122.847 121.223 0.220 0.000 2.013 102 L HA -0.126 4.207 4.340 -0.012 0.000 0.212 102 L C 2.507 179.344 176.870 -0.056 0.000 1.073 102 L CA 2.823 57.737 54.840 0.124 0.000 0.753 102 L CB -0.901 41.274 42.059 0.194 0.000 0.890 102 L HN 0.332 nan 8.230 nan 0.000 0.432 103 S N -0.371 115.229 115.700 -0.167 0.000 2.382 103 S HA -0.208 4.255 4.470 -0.012 0.000 0.228 103 S C 2.054 176.546 174.600 -0.180 0.000 1.027 103 S CA 1.458 59.539 58.200 -0.198 0.000 0.991 103 S CB -0.522 62.529 63.200 -0.249 0.000 0.823 103 S HN 0.516 nan 8.310 nan 0.000 0.469 104 R N 1.106 121.485 120.500 -0.201 0.000 2.075 104 R HA -0.004 4.329 4.340 -0.012 0.000 0.232 104 R C 2.160 178.306 176.300 -0.257 0.000 1.126 104 R CA 1.265 57.224 56.100 -0.235 0.000 0.963 104 R CB -0.425 29.739 30.300 -0.226 0.000 0.858 104 R HN 0.388 nan 8.270 nan 0.000 0.435 105 I N 0.589 121.027 120.570 -0.219 0.000 2.208 105 I HA -0.296 3.867 4.170 -0.012 0.000 0.245 105 I C 2.593 178.601 176.117 -0.182 0.000 1.097 105 I CA 1.512 62.674 61.300 -0.230 0.000 1.363 105 I CB -0.311 37.560 38.000 -0.215 0.000 1.051 105 I HN 0.187 nan 8.210 nan 0.000 0.413 106 R N 0.736 121.157 120.500 -0.132 0.000 2.081 106 R HA -0.113 4.220 4.340 -0.012 0.000 0.235 106 R C 2.481 178.721 176.300 -0.099 0.000 1.131 106 R CA 1.503 57.548 56.100 -0.092 0.000 0.960 106 R CB -0.477 29.789 30.300 -0.056 0.000 0.856 106 R HN 0.387 nan 8.270 nan 0.000 0.436 107 A N 0.990 123.732 122.820 -0.129 0.000 1.930 107 A HA -0.186 4.127 4.320 -0.012 0.000 0.217 107 A C 1.998 179.497 177.584 -0.142 0.000 1.175 107 A CA 1.120 53.086 52.037 -0.118 0.000 0.627 107 A CB -0.272 18.649 19.000 -0.130 0.000 0.815 107 A HN 0.329 nan 8.150 nan 0.000 0.443 108 Q N -0.651 118.985 119.800 -0.272 0.000 2.119 108 Q HA -0.016 4.317 4.340 -0.012 0.000 0.201 108 Q C 2.022 177.973 176.000 -0.083 0.000 0.972 108 Q CA 1.164 56.758 55.803 -0.349 0.000 0.847 108 Q CB -0.242 28.052 28.738 -0.740 0.000 0.903 108 Q HN 0.645 nan 8.270 nan 0.000 0.433 109 L N 0.057 121.224 121.223 -0.094 0.000 2.093 109 L HA -0.151 4.182 4.340 -0.012 0.000 0.208 109 L C 2.389 179.251 176.870 -0.012 0.000 1.085 109 L CA 0.981 55.796 54.840 -0.043 0.000 0.755 109 L CB -0.341 41.680 42.059 -0.063 0.000 0.904 109 L HN 0.204 nan 8.230 nan 0.000 0.435 110 A N -1.438 121.373 122.820 -0.016 0.000 1.897 110 A HA -0.148 4.165 4.320 -0.012 0.000 0.215 110 A C 2.468 180.067 177.584 0.024 0.000 1.181 110 A CA 1.712 53.750 52.037 0.002 0.000 0.620 110 A CB -0.539 18.459 19.000 -0.003 0.000 0.821 110 A HN 0.311 nan 8.150 nan 0.000 0.443 111 S N -0.562 115.164 115.700 0.044 0.000 2.368 111 S HA -0.108 4.355 4.470 -0.012 0.000 0.225 111 S C 1.752 176.401 174.600 0.081 0.000 1.030 111 S CA 1.413 59.661 58.200 0.080 0.000 0.999 111 S CB -0.423 62.863 63.200 0.144 0.000 0.844 111 S HN 0.467 nan 8.310 nan 0.000 0.459 112 L N 2.391 123.671 121.223 0.094 0.000 1.890 112 L HA 0.057 4.390 4.340 -0.012 0.000 0.219 112 L C 1.281 178.171 176.870 0.033 0.000 1.104 112 L CA 1.782 56.668 54.840 0.076 0.000 0.792 112 L CB -0.828 41.290 42.059 0.099 0.000 0.887 112 L HN 0.195 nan 8.230 nan 0.000 0.432 113 N N -0.345 118.368 118.700 0.021 0.000 2.601 113 N HA 0.021 4.754 4.740 -0.012 0.000 0.201 113 N C -0.094 175.421 175.510 0.009 0.000 1.355 113 N CA 0.594 53.649 53.050 0.008 0.000 0.880 113 N CB -0.311 38.175 38.487 -0.001 0.000 1.071 113 N HN 0.527 nan 8.380 nan 0.000 0.454 114 G N -0.353 108.457 108.800 0.016 0.000 4.412 114 G HA2 0.442 4.394 3.960 -0.012 0.000 0.262 114 G HA3 0.442 4.394 3.960 -0.012 0.000 0.262 114 G C 0.052 174.964 174.900 0.021 0.000 1.142 114 G CA -0.112 44.997 45.100 0.015 0.000 0.783 114 G HN 0.279 nan 8.290 nan 0.000 0.533 115 K N -1.256 119.155 120.400 0.018 0.000 1.694 115 K HA 0.960 5.272 4.320 -0.012 0.000 0.294 115 K C -0.775 175.835 176.600 0.016 0.000 0.847 115 K CA 0.339 56.639 56.287 0.022 0.000 0.439 115 K CB -0.076 32.441 32.500 0.028 0.000 3.046 115 K HN 1.569 nan 8.250 nan 0.000 1.079 116 L N 1.026 122.259 121.223 0.017 0.000 2.301 116 L HA 0.911 5.244 4.340 -0.012 0.000 0.278 116 L C 0.161 177.036 176.870 0.008 0.000 1.022 116 L CA -0.022 54.827 54.840 0.014 0.000 0.854 116 L CB -0.321 41.749 42.059 0.019 0.000 1.226 116 L HN 1.496 nan 8.230 nan 0.000 0.429 117 K N 1.919 122.322 120.400 0.004 0.000 2.896 117 K HA 0.729 5.042 4.320 -0.012 0.000 0.228 117 K C 0.169 176.768 176.600 -0.002 0.000 1.151 117 K CA 0.987 57.273 56.287 -0.001 0.000 1.035 117 K CB -0.374 32.123 32.500 -0.005 0.000 1.263 117 K HN 2.632 nan 8.250 nan 0.000 0.574 118 D N -0.047 120.352 120.400 -0.002 0.000 3.824 118 D HA 0.341 4.974 4.640 -0.012 0.000 0.275 118 D C 0.904 177.204 176.300 -0.000 0.000 2.108 118 D CA 2.007 56.007 54.000 -0.001 0.000 1.125 118 D CB -1.679 39.121 40.800 0.001 0.000 0.951 118 D HN 2.574 nan 8.370 nan 0.000 1.140 119 A N -2.084 120.736 122.820 0.001 0.000 2.476 119 A HA 0.064 4.376 4.320 -0.012 0.000 0.685 119 A C 1.035 178.620 177.584 0.001 0.000 0.352 119 A CA 1.865 53.905 52.037 0.004 0.000 0.377 119 A CB -1.013 17.996 19.000 0.015 0.000 3.923 119 A HN 1.418 nan 8.150 nan 0.000 0.549 120 E N 1.075 121.275 120.200 0.001 0.000 2.065 120 E HA 0.177 4.520 4.350 -0.012 0.000 0.191 120 E C 1.295 177.901 176.600 0.010 0.000 0.960 120 E CA 1.218 57.618 56.400 0.000 0.000 0.824 120 E CB 0.042 29.738 29.700 -0.007 0.000 0.793 120 E HN 1.148 nan 8.360 nan 0.000 0.459 121 K N 2.458 122.875 120.400 0.029 0.000 2.762 121 K HA 0.290 4.603 4.320 -0.012 0.000 0.180 121 K C -2.756 173.892 176.600 0.081 0.000 1.067 121 K CA -1.719 54.597 56.287 0.049 0.000 0.973 121 K CB 0.535 33.078 32.500 0.073 0.000 1.290 121 K HN 0.047 nan 8.250 nan 0.000 0.604 122 P HA 0.234 nan 4.420 nan 0.000 0.267 122 P C -0.460 176.821 177.300 -0.031 0.000 1.209 122 P CA -0.049 63.069 63.100 0.030 0.000 0.763 122 P CB 1.203 32.898 31.700 -0.008 0.000 0.816 123 V N 5.389 125.279 119.914 -0.040 0.000 2.588 123 V HA 0.348 4.461 4.120 -0.012 0.000 0.304 123 V C 0.180 175.996 176.094 -0.463 0.000 1.042 123 V CA -0.679 61.403 62.300 -0.364 0.000 0.877 123 V CB 2.151 33.565 31.823 -0.682 0.000 0.996 123 V HN 0.426 nan 8.190 nan 0.000 0.425 124 L N 4.924 125.804 121.223 -0.571 0.000 2.298 124 L HA 0.598 4.931 4.340 -0.012 0.000 0.284 124 L C -1.067 175.351 176.870 -0.754 0.000 1.013 124 L CA -0.277 54.253 54.840 -0.515 0.000 0.824 124 L CB 1.190 42.996 42.059 -0.422 0.000 1.221 124 L HN 0.510 nan 8.230 nan 0.000 0.418 125 F N 3.850 123.638 119.950 -0.270 0.000 2.411 125 F HA 0.348 4.868 4.527 -0.011 0.000 0.350 125 F C 0.035 175.805 175.800 -0.051 0.000 1.114 125 F CA -0.155 57.719 58.000 -0.211 0.000 1.135 125 F CB 0.500 39.405 39.000 -0.158 0.000 1.120 125 F HN 0.206 nan 8.300 nan 0.000 0.495 126 F N 1.980 122.023 119.950 0.154 0.000 2.410 126 F HA 0.209 4.728 4.527 -0.013 0.000 0.349 126 F C 0.617 176.494 175.800 0.129 0.000 1.117 126 F CA -0.939 57.126 58.000 0.107 0.000 1.104 126 F CB 1.002 40.051 39.000 0.082 0.000 1.122 126 F HN 0.461 nan 8.300 nan 0.000 0.483 127 E N 6.230 126.608 120.200 0.296 0.000 2.003 127 E HA 0.192 4.534 4.350 -0.012 0.000 0.279 127 E C -0.022 176.685 176.600 0.179 0.000 1.132 127 E CA 0.026 56.546 56.400 0.200 0.000 0.888 127 E CB 0.314 30.092 29.700 0.130 0.000 1.056 127 E HN 0.677 nan 8.360 nan 0.000 0.399 128 R N 0.647 121.287 120.500 0.233 0.000 3.936 128 R HA -0.193 4.140 4.340 -0.012 0.000 0.451 128 R C -0.786 175.667 176.300 0.255 0.000 0.241 128 R CA 0.993 57.252 56.100 0.264 0.000 1.423 128 R CB -1.334 29.109 30.300 0.239 0.000 1.085 128 R HN 0.739 nan 8.270 nan 0.000 0.524 129 S N -1.977 113.864 115.700 0.234 0.000 2.643 129 S HA 0.394 4.857 4.470 -0.012 0.000 0.270 129 S C 0.768 175.368 174.600 -0.000 0.000 1.166 129 S CA -0.446 57.839 58.200 0.141 0.000 0.815 129 S CB 1.566 64.989 63.200 0.371 0.000 1.139 129 S HN 1.018 nan 8.310 nan 0.000 0.472 130 V N -0.856 118.892 119.914 -0.277 0.000 2.688 130 V HA -0.102 4.011 4.120 -0.012 0.000 0.256 130 V C 1.628 177.652 176.094 -0.117 0.000 1.084 130 V CA 1.488 63.623 62.300 -0.276 0.000 1.103 130 V CB -1.836 29.654 31.823 -0.556 0.000 0.688 130 V HN 0.845 nan 8.190 nan 0.000 0.480 131 Y N 2.183 122.574 120.300 0.152 0.000 2.347 131 Y HA 0.028 4.571 4.550 -0.012 0.000 0.294 131 Y C 2.970 178.806 175.900 -0.106 0.000 1.117 131 Y CA 0.965 59.082 58.100 0.028 0.000 1.184 131 Y CB -0.622 37.805 38.460 -0.054 0.000 1.047 131 Y HN 0.348 nan 8.280 nan 0.000 0.546 132 S N -0.096 115.725 115.700 0.203 0.000 2.383 132 S HA -0.188 4.275 4.470 -0.012 0.000 0.227 132 S C 1.365 176.164 174.600 0.331 0.000 1.026 132 S CA 1.334 59.664 58.200 0.217 0.000 0.981 132 S CB -0.454 63.026 63.200 0.466 0.000 0.818 132 S HN 0.366 nan 8.310 nan 0.000 0.472 133 D N 1.764 122.365 120.400 0.336 0.000 2.116 133 D HA -0.143 4.490 4.640 -0.012 0.000 0.193 133 D C 2.092 178.563 176.300 0.285 0.000 0.998 133 D CA 1.447 55.662 54.000 0.359 0.000 0.836 133 D CB -0.262 40.703 40.800 0.275 0.000 0.951 133 D HN 0.510 nan 8.370 nan 0.000 0.449 134 R N -0.852 119.728 120.500 0.133 0.000 2.066 134 R HA -0.058 4.275 4.340 -0.012 0.000 0.224 134 R C 1.861 178.039 176.300 -0.204 0.000 1.122 134 R CA 0.818 56.875 56.100 -0.071 0.000 0.974 134 R CB -0.095 29.875 30.300 -0.550 0.000 0.871 134 R HN 0.199 nan 8.270 nan 0.000 0.435 135 Y N -0.475 119.789 120.300 -0.061 0.000 2.478 135 Y HA 0.152 4.695 4.550 -0.012 0.000 0.261 135 Y C 1.684 177.453 175.900 -0.217 0.000 1.127 135 Y CA -0.305 57.707 58.100 -0.147 0.000 1.288 135 Y CB 0.519 38.775 38.460 -0.341 0.000 1.084 135 Y HN 0.059 nan 8.280 nan 0.000 0.530 136 I N -1.516 118.971 120.570 -0.139 0.000 2.834 136 I HA -0.079 4.083 4.170 -0.012 0.000 0.239 136 I C 1.669 177.589 176.117 -0.329 0.000 1.073 136 I CA 1.148 62.243 61.300 -0.341 0.000 1.459 136 I CB -1.194 36.447 38.000 -0.597 0.000 1.288 136 I HN 0.074 nan 8.210 nan 0.000 0.455 137 F N 1.500 121.463 119.950 0.022 0.000 2.074 137 F HA 0.044 4.564 4.527 -0.012 0.000 0.290 137 F C 2.725 178.501 175.800 -0.040 0.000 1.118 137 F CA 1.349 59.376 58.000 0.045 0.000 1.199 137 F CB -1.159 37.906 39.000 0.108 0.000 1.012 137 F HN -0.005 nan 8.300 nan 0.000 0.472 138 A N -0.132 122.733 122.820 0.075 0.000 1.873 138 A HA -0.294 4.019 4.320 -0.012 0.000 0.218 138 A C 2.370 179.702 177.584 -0.420 0.000 1.193 138 A CA 2.619 54.544 52.037 -0.187 0.000 0.629 138 A CB -1.484 17.280 19.000 -0.393 0.000 0.826 138 A HN 0.400 nan 8.150 nan 0.000 0.447 139 S N 0.177 115.613 115.700 -0.440 0.000 2.370 139 S HA -0.250 4.213 4.470 -0.012 0.000 0.226 139 S C 2.048 176.458 174.600 -0.316 0.000 1.033 139 S CA 1.714 59.563 58.200 -0.585 0.000 1.011 139 S CB -0.750 62.352 63.200 -0.163 0.000 0.852 139 S HN 0.722 nan 8.310 nan 0.000 0.457 140 N N 0.975 119.577 118.700 -0.162 0.000 2.120 140 N HA -0.086 4.647 4.740 -0.012 0.000 0.188 140 N C 1.908 177.380 175.510 -0.064 0.000 1.024 140 N CA 1.669 54.678 53.050 -0.068 0.000 0.852 140 N CB -0.341 38.149 38.487 0.005 0.000 1.003 140 N HN 0.526 nan 8.380 nan 0.000 0.424 141 L N -0.214 120.967 121.223 -0.070 0.000 2.093 141 L HA -0.145 4.188 4.340 -0.012 0.000 0.208 141 L C 2.552 179.348 176.870 -0.123 0.000 1.085 141 L CA 1.002 55.809 54.840 -0.056 0.000 0.755 141 L CB -0.794 41.264 42.059 -0.002 0.000 0.904 141 L HN 0.197 nan 8.230 nan 0.000 0.435 142 Y N 1.413 121.474 120.300 -0.398 0.000 2.181 142 Y HA -0.257 4.285 4.550 -0.012 0.000 0.288 142 Y C 2.352 178.067 175.900 -0.308 0.000 1.146 142 Y CA 1.664 59.477 58.100 -0.479 0.000 1.164 142 Y CB -0.238 37.512 38.460 -1.184 0.000 0.982 142 Y HN 0.177 nan 8.280 nan 0.000 0.515 143 E N -0.533 119.369 120.200 -0.496 0.000 2.204 143 E HA -0.130 4.213 4.350 -0.012 0.000 0.195 143 E C 1.649 178.076 176.600 -0.290 0.000 0.990 143 E CA 1.319 57.464 56.400 -0.424 0.000 0.821 143 E CB -0.086 29.500 29.700 -0.190 0.000 0.750 143 E HN 0.365 nan 8.360 nan 0.000 0.477 144 S N 0.031 115.608 115.700 -0.205 0.000 2.597 144 S HA 0.077 4.539 4.470 -0.012 0.000 0.224 144 S C -0.062 174.465 174.600 -0.121 0.000 0.955 144 S CA -0.039 58.088 58.200 -0.122 0.000 0.933 144 S CB 0.189 63.353 63.200 -0.060 0.000 0.788 144 S HN 0.230 nan 8.310 nan 0.000 0.488 145 E N 0.082 120.178 120.200 -0.173 0.000 3.286 145 E HA -0.174 4.169 4.350 -0.012 0.000 0.292 145 E C 0.833 177.402 176.600 -0.051 0.000 0.928 145 E CA 0.806 57.139 56.400 -0.112 0.000 0.982 145 E CB -2.035 27.613 29.700 -0.087 0.000 1.500 145 E HN 0.348 nan 8.360 nan 0.000 0.441 146 S N -0.928 114.747 115.700 -0.042 0.000 2.496 146 S HA 0.135 4.598 4.470 -0.012 0.000 0.224 146 S C 0.647 175.273 174.600 0.043 0.000 0.996 146 S CA 0.559 58.757 58.200 -0.004 0.000 0.927 146 S CB 0.188 63.385 63.200 -0.006 0.000 0.774 146 S HN 0.212 nan 8.310 nan 0.000 0.524 147 M N 2.275 121.917 119.600 0.070 0.000 2.395 147 M HA 0.322 4.795 4.480 -0.012 0.000 0.307 147 M C -0.654 175.765 176.300 0.198 0.000 1.091 147 M CA -0.811 54.584 55.300 0.158 0.000 0.919 147 M CB 2.005 34.749 32.600 0.241 0.000 1.662 147 M HN 0.113 nan 8.290 nan 0.000 0.440 148 N N 1.049 119.854 118.700 0.175 0.000 2.364 148 N HA 0.121 4.854 4.740 -0.012 0.000 0.264 148 N C 0.322 176.016 175.510 0.306 0.000 1.263 148 N CA -0.185 52.980 53.050 0.190 0.000 0.959 148 N CB 0.478 39.021 38.487 0.093 0.000 1.204 148 N HN 0.629 nan 8.380 nan 0.000 0.550 149 E N -1.084 119.286 120.200 0.284 0.000 2.051 149 E HA -0.167 4.175 4.350 -0.012 0.000 0.192 149 E C 1.307 178.009 176.600 0.169 0.000 0.991 149 E CA 1.966 58.531 56.400 0.275 0.000 0.799 149 E CB -0.240 29.585 29.700 0.208 0.000 0.748 149 E HN 0.704 nan 8.360 nan 0.000 0.449 150 T N 0.866 115.484 114.554 0.107 0.000 2.684 150 T HA -0.193 4.150 4.350 -0.012 0.000 0.267 150 T C 1.609 176.343 174.700 0.056 0.000 1.036 150 T CA 1.473 63.600 62.100 0.046 0.000 1.148 150 T CB -0.266 68.601 68.868 -0.002 0.000 0.863 150 T HN 0.238 nan 8.240 nan 0.000 0.436 151 E N -0.018 120.230 120.200 0.080 0.000 2.038 151 E HA -0.152 4.190 4.350 -0.012 0.000 0.195 151 E C 2.009 178.865 176.600 0.427 0.000 1.000 151 E CA 1.095 57.575 56.400 0.134 0.000 0.803 151 E CB -0.249 29.548 29.700 0.161 0.000 0.750 151 E HN 0.651 nan 8.360 nan 0.000 0.448 152 W N 1.646 123.035 121.300 0.148 0.000 2.335 152 W HA -0.218 4.435 4.660 -0.012 0.000 0.311 152 W C 1.889 178.467 176.519 0.098 0.000 1.213 152 W CA 1.658 59.046 57.345 0.071 0.000 1.274 152 W CB -0.099 29.214 29.460 -0.244 0.000 1.148 152 W HN 0.055 nan 8.180 nan 0.000 0.498 153 T N 1.877 116.413 114.554 -0.029 0.000 2.708 153 T HA -0.235 4.108 4.350 -0.012 0.000 0.266 153 T C 1.753 176.452 174.700 -0.001 0.000 1.037 153 T CA 2.103 64.115 62.100 -0.147 0.000 1.146 153 T CB -0.575 68.249 68.868 -0.075 0.000 0.865 153 T HN 0.180 nan 8.240 nan 0.000 0.435 154 I N -0.029 120.616 120.570 0.126 0.000 2.127 154 I HA -0.210 3.953 4.170 -0.012 0.000 0.241 154 I C 2.302 178.651 176.117 0.387 0.000 1.075 154 I CA 1.712 63.144 61.300 0.219 0.000 1.334 154 I CB -0.533 37.571 38.000 0.174 0.000 1.040 154 I HN 0.197 nan 8.210 nan 0.000 0.405 155 Y N 1.809 122.370 120.300 0.435 0.000 2.102 155 Y HA -0.385 4.158 4.550 -0.012 0.000 0.280 155 Y C 2.709 178.787 175.900 0.296 0.000 1.178 155 Y CA 2.071 60.402 58.100 0.386 0.000 1.146 155 Y CB -0.366 38.319 38.460 0.375 0.000 0.968 155 Y HN 0.196 nan 8.280 nan 0.000 0.504 156 Q N -0.378 119.493 119.800 0.117 0.000 2.119 156 Q HA -0.197 4.136 4.340 -0.012 0.000 0.201 156 Q C 2.013 177.993 176.000 -0.034 0.000 0.972 156 Q CA 1.536 57.268 55.803 -0.119 0.000 0.847 156 Q CB -0.268 28.186 28.738 -0.473 0.000 0.903 156 Q HN 0.736 nan 8.270 nan 0.000 0.433 157 D N -0.684 119.730 120.400 0.024 0.000 2.289 157 D HA -0.167 4.466 4.640 -0.012 0.000 0.207 157 D C 1.572 177.967 176.300 0.158 0.000 0.966 157 D CA 0.331 54.370 54.000 0.065 0.000 0.868 157 D CB -0.436 40.386 40.800 0.037 0.000 0.943 157 D HN 0.339 nan 8.370 nan 0.000 0.514 158 W N 1.418 122.726 121.300 0.013 0.000 2.388 158 W HA -0.152 4.500 4.660 -0.012 0.000 0.294 158 W C 2.304 178.836 176.519 0.022 0.000 1.212 158 W CA 1.606 58.975 57.345 0.040 0.000 1.271 158 W CB -0.477 28.969 29.460 -0.024 0.000 1.126 158 W HN 0.040 nan 8.180 nan 0.000 0.535 159 H N -0.165 118.721 119.070 -0.308 0.000 2.372 159 H HA -0.093 4.455 4.556 -0.012 0.000 0.301 159 H C 1.502 176.702 175.328 -0.213 0.000 1.065 159 H CA 1.925 57.678 56.048 -0.493 0.000 1.364 159 H CB -0.308 29.230 29.762 -0.374 0.000 1.406 159 H HN 0.049 nan 8.280 nan 0.000 0.521 160 D N 0.742 121.193 120.400 0.084 0.000 2.078 160 D HA -0.195 4.438 4.640 -0.012 0.000 0.193 160 D C 2.264 178.575 176.300 0.018 0.000 0.990 160 D CA 1.039 55.078 54.000 0.064 0.000 0.827 160 D CB -0.879 39.926 40.800 0.007 0.000 0.975 160 D HN 0.557 nan 8.370 nan 0.000 0.451 161 W N 1.436 122.650 121.300 -0.143 0.000 2.318 161 W HA -0.214 4.439 4.660 -0.012 0.000 0.313 161 W C 1.964 178.367 176.519 -0.193 0.000 1.221 161 W CA 1.000 58.259 57.345 -0.143 0.000 1.266 161 W CB -0.630 28.757 29.460 -0.121 0.000 1.150 161 W HN -0.017 nan 8.180 nan 0.000 0.496 162 M N 1.321 120.541 119.600 -0.634 0.000 2.193 162 M HA -0.104 4.369 4.480 -0.012 0.000 0.265 162 M C 1.337 177.273 176.300 -0.607 0.000 1.071 162 M CA 1.506 56.293 55.300 -0.855 0.000 1.140 162 M CB -0.549 31.561 32.600 -0.817 0.000 1.369 162 M HN -0.178 nan 8.290 nan 0.000 0.423 163 N N 0.871 119.293 118.700 -0.464 0.000 2.567 163 N HA -0.072 4.661 4.740 -0.012 0.000 0.195 163 N C 0.587 176.050 175.510 -0.078 0.000 1.242 163 N CA 0.514 53.403 53.050 -0.268 0.000 0.884 163 N CB -0.304 38.047 38.487 -0.227 0.000 1.007 163 N HN 0.549 nan 8.380 nan 0.000 0.450 164 N N -0.015 118.568 118.700 -0.194 0.000 2.445 164 N HA -0.031 4.702 4.740 -0.012 0.000 0.204 164 N C 1.469 176.809 175.510 -0.284 0.000 1.098 164 N CA -0.025 52.932 53.050 -0.156 0.000 0.859 164 N CB 0.651 39.070 38.487 -0.112 0.000 1.249 164 N HN 0.213 nan 8.380 nan 0.000 0.462 165 Q N 0.287 119.776 119.800 -0.517 0.000 1.969 165 Q HA -0.074 4.259 4.340 -0.012 0.000 0.198 165 Q C -0.216 175.561 176.000 -0.371 0.000 0.978 165 Q CA 1.150 56.606 55.803 -0.578 0.000 0.830 165 Q CB -0.165 27.924 28.738 -1.081 0.000 0.896 165 Q HN 0.130 nan 8.270 nan 0.000 0.431 166 F N 0.183 119.907 119.950 -0.376 0.000 2.347 166 F HA 0.631 5.151 4.527 -0.012 0.000 0.366 166 F C 0.609 176.269 175.800 -0.233 0.000 1.107 166 F CA -0.081 57.765 58.000 -0.257 0.000 1.058 166 F CB 0.976 39.837 39.000 -0.232 0.000 1.236 166 F HN 0.399 nan 8.300 nan 0.000 0.456 170 L N 1.758 122.993 121.223 0.021 0.000 2.607 170 L HA 0.369 4.702 4.340 -0.012 0.000 0.228 170 L C 0.484 177.459 176.870 0.175 0.000 1.123 170 L CA 0.194 55.112 54.840 0.130 0.000 0.890 170 L CB -0.113 41.960 42.059 0.024 0.000 1.103 170 L HN 0.192 nan 8.230 nan 0.000 0.468 171 E N 1.457 121.694 120.200 0.061 0.000 2.437 171 E HA 0.171 4.514 4.350 -0.012 0.000 0.263 171 E C -0.567 176.114 176.600 0.135 0.000 1.030 171 E CA 0.115 56.535 56.400 0.034 0.000 0.934 171 E CB 0.815 30.274 29.700 -0.401 0.000 0.943 171 E HN 0.202 nan 8.360 nan 0.000 0.444 172 L N 2.758 124.193 121.223 0.354 0.000 2.309 172 L HA 0.174 4.506 4.340 -0.012 0.000 0.282 172 L C 0.911 177.903 176.870 0.204 0.000 1.036 172 L CA -0.518 54.488 54.840 0.276 0.000 0.806 172 L CB 1.240 43.491 42.059 0.321 0.000 1.220 172 L HN 0.567 nan 8.230 nan 0.000 0.429 173 D N 2.012 122.445 120.400 0.055 0.000 2.277 173 D HA 0.078 4.711 4.640 -0.012 0.000 0.208 173 D C 0.697 176.996 176.300 -0.001 0.000 0.962 173 D CA 0.645 54.644 54.000 -0.002 0.000 0.865 173 D CB 0.874 41.621 40.800 -0.088 0.000 0.939 173 D HN 0.731 nan 8.370 nan 0.000 0.510 174 G N -0.045 108.787 108.800 0.053 0.000 2.523 174 G HA2 0.527 4.480 3.960 -0.012 0.000 0.291 174 G HA3 0.527 4.480 3.960 -0.012 0.000 0.291 174 G C -1.764 173.244 174.900 0.179 0.000 1.450 174 G CA -0.735 44.458 45.100 0.154 0.000 0.790 174 G HN -0.003 nan 8.290 nan 0.000 0.496 175 I N 0.315 120.998 120.570 0.187 0.000 2.582 175 I HA 0.469 4.632 4.170 -0.012 0.000 0.292 175 I C -0.567 175.518 176.117 -0.053 0.000 1.066 175 I CA -0.749 60.573 61.300 0.037 0.000 1.053 175 I CB 2.418 40.328 38.000 -0.148 0.000 1.241 175 I HN 0.259 nan 8.210 nan 0.000 0.421 176 I N 5.543 126.097 120.570 -0.027 0.000 2.377 176 I HA 0.240 4.403 4.170 -0.012 0.000 0.293 176 I C -1.187 174.912 176.117 -0.030 0.000 0.987 176 I CA -0.797 60.443 61.300 -0.101 0.000 1.185 176 I CB 1.419 39.407 38.000 -0.021 0.000 1.341 176 I HN 0.447 nan 8.210 nan 0.000 0.455 177 Y N 7.665 127.813 120.300 -0.252 0.000 2.491 177 Y HA 0.450 4.992 4.550 -0.013 0.000 0.334 177 Y C -0.775 174.980 175.900 -0.241 0.000 0.969 177 Y CA -1.532 56.431 58.100 -0.229 0.000 1.241 177 Y CB 0.650 38.957 38.460 -0.255 0.000 1.105 177 Y HN 0.351 nan 8.280 nan 0.000 0.503 178 L N 6.634 127.817 121.223 -0.065 0.000 2.363 178 L HA 0.305 4.637 4.340 -0.012 0.000 0.286 178 L C 0.229 176.922 176.870 -0.295 0.000 1.106 178 L CA -0.023 54.664 54.840 -0.254 0.000 0.859 178 L CB 0.550 42.488 42.059 -0.201 0.000 1.223 178 L HN 0.518 nan 8.230 nan 0.000 0.446 179 Q N 3.364 122.871 119.800 -0.488 0.000 2.290 179 Q HA 0.698 5.031 4.340 -0.012 0.000 0.259 179 Q C -1.153 174.720 176.000 -0.211 0.000 0.941 179 Q CA -0.410 55.095 55.803 -0.497 0.000 0.912 179 Q CB 2.032 30.306 28.738 -0.774 0.000 1.244 179 Q HN 0.759 nan 8.270 nan 0.000 0.441 180 A N 2.510 125.285 122.820 -0.075 0.000 2.485 180 A HA 0.726 5.038 4.320 -0.012 0.000 0.292 180 A C -0.450 177.179 177.584 0.074 0.000 1.147 180 A CA -0.579 51.456 52.037 -0.004 0.000 0.750 180 A CB 1.405 20.414 19.000 0.014 0.000 1.331 180 A HN 0.789 nan 8.150 nan 0.000 0.419 181 T N -1.265 113.294 114.554 0.007 0.000 2.882 181 T HA 0.464 4.806 4.350 -0.012 0.000 0.287 181 T C -2.104 172.543 174.700 -0.088 0.000 1.014 181 T CA -1.350 60.694 62.100 -0.095 0.000 1.049 181 T CB 0.821 69.626 68.868 -0.106 0.000 1.001 181 T HN 0.239 nan 8.240 nan 0.000 0.525 182 P HA -0.059 nan 4.420 nan 0.000 0.219 182 P C 1.085 178.357 177.300 -0.047 0.000 1.146 182 P CA 0.940 63.972 63.100 -0.114 0.000 0.808 182 P CB 0.081 31.666 31.700 -0.191 0.000 0.779 183 E N -1.276 118.892 120.200 -0.054 0.000 2.072 183 E HA -0.097 4.246 4.350 -0.012 0.000 0.190 183 E C 1.961 178.577 176.600 0.027 0.000 0.982 183 E CA 1.478 57.868 56.400 -0.016 0.000 0.803 183 E CB -1.269 28.407 29.700 -0.040 0.000 0.755 183 E HN 0.205 nan 8.360 nan 0.000 0.453 184 T N 0.241 114.800 114.554 0.007 0.000 2.684 184 T HA -0.208 4.134 4.350 -0.012 0.000 0.267 184 T C 2.082 176.849 174.700 0.111 0.000 1.036 184 T CA 1.344 63.472 62.100 0.047 0.000 1.148 184 T CB -0.696 68.183 68.868 0.017 0.000 0.863 184 T HN 0.272 nan 8.240 nan 0.000 0.436 185 C N 1.004 120.346 119.300 0.071 0.000 2.413 185 C HA -0.005 4.448 4.460 -0.012 0.000 0.276 185 C C 2.659 177.710 174.990 0.102 0.000 1.236 185 C CA 0.336 59.402 59.018 0.080 0.000 1.735 185 C CB -1.420 26.351 27.740 0.052 0.000 2.031 185 C HN 0.481 nan 8.230 nan 0.000 0.474 186 L N 0.417 121.696 121.223 0.094 0.000 2.046 186 L HA -0.130 4.203 4.340 -0.012 0.000 0.208 186 L C 2.499 179.456 176.870 0.146 0.000 1.077 186 L CA 2.312 57.215 54.840 0.104 0.000 0.747 186 L CB -1.118 40.984 42.059 0.071 0.000 0.896 186 L HN 0.489 nan 8.230 nan 0.000 0.432 187 H N -0.398 118.709 119.070 0.061 0.000 2.319 187 H HA -0.164 4.387 4.556 -0.007 0.000 0.299 187 H C 2.401 177.838 175.328 0.181 0.000 1.092 187 H CA 2.260 58.369 56.048 0.101 0.000 1.302 187 H CB 0.044 29.836 29.762 0.051 0.000 1.373 187 H HN 0.254 nan 8.280 nan 0.000 0.497 188 R N -0.555 120.048 120.500 0.171 0.000 2.148 188 R HA -0.005 4.328 4.340 -0.012 0.000 0.223 188 R C 2.400 178.733 176.300 0.056 0.000 1.088 188 R CA 1.096 57.247 56.100 0.085 0.000 0.985 188 R CB -0.043 30.318 30.300 0.102 0.000 0.880 188 R HN 0.390 nan 8.270 nan 0.000 0.451 189 I N -0.393 120.232 120.570 0.091 0.000 2.202 189 I HA -0.326 3.836 4.170 -0.012 0.000 0.242 189 I C 2.140 178.297 176.117 0.066 0.000 1.091 189 I CA 1.289 62.639 61.300 0.083 0.000 1.368 189 I CB -0.269 37.796 38.000 0.107 0.000 1.058 189 I HN 0.189 nan 8.210 nan 0.000 0.410 190 Y N 1.500 121.770 120.300 -0.049 0.000 2.128 190 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 190 Y C 2.260 178.096 175.900 -0.107 0.000 1.154 190 Y CA 1.673 59.724 58.100 -0.082 0.000 1.149 190 Y CB -0.281 38.113 38.460 -0.111 0.000 0.976 190 Y HN 0.007 nan 8.280 nan 0.000 0.505 191 L N 0.117 121.178 121.223 -0.269 0.000 2.083 191 L HA -0.209 4.124 4.340 -0.012 0.000 0.209 191 L C 2.731 179.455 176.870 -0.243 0.000 1.083 191 L CA 1.646 56.275 54.840 -0.353 0.000 0.752 191 L CB -0.611 41.334 42.059 -0.189 0.000 0.899 191 L HN 0.253 nan 8.230 nan 0.000 0.433 192 R N -0.390 120.030 120.500 -0.134 0.000 2.187 192 R HA -0.129 4.204 4.340 -0.012 0.000 0.215 192 R C 1.682 177.924 176.300 -0.096 0.000 1.106 192 R CA 2.053 58.104 56.100 -0.081 0.000 0.869 192 R CB -0.342 29.944 30.300 -0.023 0.000 0.789 192 R HN 0.334 nan 8.270 nan 0.000 0.447 193 G N -2.303 106.451 108.800 -0.077 0.000 3.083 193 G HA2 0.197 4.150 3.960 -0.012 0.000 0.210 193 G HA3 0.197 4.150 3.960 -0.012 0.000 0.210 193 G C -0.638 174.227 174.900 -0.058 0.000 1.571 193 G CA 0.099 45.158 45.100 -0.067 0.000 0.727 193 G HN 0.396 nan 8.290 nan 0.000 0.988 194 R N -0.696 119.781 120.500 -0.037 0.000 3.876 194 R HA -0.182 4.151 4.340 -0.012 0.000 0.488 194 R C -0.410 175.858 176.300 -0.053 0.000 0.241 194 R CA 0.639 56.716 56.100 -0.037 0.000 1.529 194 R CB -1.261 29.020 30.300 -0.031 0.000 1.077 194 R HN 0.686 nan 8.270 nan 0.000 0.529 195 N N 0.504 119.155 118.700 -0.082 0.000 4.066 195 N HA -0.212 4.521 4.740 -0.012 0.000 0.315 195 N C -0.163 175.270 175.510 -0.128 0.000 2.196 195 N CA 1.070 54.055 53.050 -0.108 0.000 2.981 195 N CB -0.155 38.292 38.487 -0.067 0.000 0.306 195 N HN 0.788 nan 8.380 nan 0.000 0.757 196 E N -1.079 118.992 120.200 -0.215 0.000 3.904 196 E HA -0.354 3.989 4.350 -0.012 0.000 0.316 196 E C 0.690 177.169 176.600 -0.200 0.000 0.643 196 E CA 2.208 58.485 56.400 -0.205 0.000 1.129 196 E CB -0.555 29.123 29.700 -0.037 0.000 1.635 196 E HN 0.714 nan 8.360 nan 0.000 0.424 197 E N -0.902 119.197 120.200 -0.167 0.000 2.279 197 E HA 0.046 4.388 4.350 -0.012 0.000 0.199 197 E C 0.370 176.905 176.600 -0.110 0.000 0.893 197 E CA 0.688 57.075 56.400 -0.022 0.000 0.978 197 E CB 0.376 30.106 29.700 0.051 0.000 0.964 197 E HN 0.085 nan 8.360 nan 0.000 0.486 198 Q N -1.716 118.011 119.800 -0.122 0.000 0.431 198 Q HA -0.198 4.135 4.340 -0.012 0.000 0.333 198 Q C 0.063 176.075 176.000 0.019 0.000 1.085 198 Q CA 1.522 57.265 55.803 -0.101 0.000 0.268 198 Q CB -1.354 27.239 28.738 -0.241 0.000 5.583 198 Q HN 0.465 nan 8.270 nan 0.000 0.319 199 G N -1.202 107.623 108.800 0.041 0.000 2.652 199 G HA2 0.444 4.397 3.960 -0.012 0.000 0.187 199 G HA3 0.444 4.397 3.960 -0.012 0.000 0.187 199 G C 0.384 175.350 174.900 0.110 0.000 1.219 199 G CA 0.581 45.745 45.100 0.106 0.000 0.667 199 G HN 0.872 nan 8.290 nan 0.000 0.781 200 I N 0.576 121.189 120.570 0.071 0.000 4.906 200 I HA -0.195 3.968 4.170 -0.012 0.000 0.038 200 I C -1.987 174.183 176.117 0.088 0.000 0.635 200 I CA 1.090 62.427 61.300 0.062 0.000 0.216 200 I CB -3.041 34.981 38.000 0.036 0.000 0.325 200 I HN 0.230 nan 8.210 nan 0.000 0.150 201 P HA 0.102 nan 4.420 nan 0.000 0.263 201 P C 1.102 178.475 177.300 0.121 0.000 1.195 201 P CA 0.161 63.327 63.100 0.110 0.000 0.762 201 P CB 0.317 32.098 31.700 0.135 0.000 0.799 202 L N 3.754 125.020 121.223 0.071 0.000 2.141 202 L HA -0.168 4.165 4.340 -0.012 0.000 0.209 202 L C 2.115 179.003 176.870 0.030 0.000 1.094 202 L CA 2.684 57.549 54.840 0.041 0.000 0.763 202 L CB -1.321 40.749 42.059 0.020 0.000 0.908 202 L HN 0.462 nan 8.230 nan 0.000 0.437 203 E N -0.348 119.888 120.200 0.059 0.000 2.110 203 E HA -0.347 3.996 4.350 -0.012 0.000 0.193 203 E C 1.921 178.572 176.600 0.084 0.000 0.988 203 E CA 1.578 58.016 56.400 0.063 0.000 0.804 203 E CB -1.379 28.368 29.700 0.079 0.000 0.745 203 E HN 0.725 nan 8.360 nan 0.000 0.458 204 Y N 0.679 120.978 120.300 -0.002 0.000 2.200 204 Y HA 0.011 4.553 4.550 -0.013 0.000 0.290 204 Y C 2.213 178.102 175.900 -0.018 0.000 1.137 204 Y CA 1.621 59.723 58.100 0.003 0.000 1.163 204 Y CB -0.309 38.170 38.460 0.033 0.000 0.988 204 Y HN 0.166 nan 8.280 nan 0.000 0.518 205 L N 0.131 121.271 121.223 -0.139 0.000 2.127 205 L HA -0.233 4.100 4.340 -0.012 0.000 0.211 205 L C 2.354 179.064 176.870 -0.267 0.000 1.089 205 L CA 1.760 56.467 54.840 -0.222 0.000 0.757 205 L CB -0.485 41.532 42.059 -0.071 0.000 0.899 205 L HN 0.324 nan 8.230 nan 0.000 0.434 206 E N -0.004 120.021 120.200 -0.291 0.000 2.072 206 E HA -0.217 4.126 4.350 -0.012 0.000 0.191 206 E C 2.176 178.228 176.600 -0.913 0.000 0.985 206 E CA 1.033 57.081 56.400 -0.587 0.000 0.801 206 E CB 0.070 29.536 29.700 -0.389 0.000 0.750 206 E HN 0.435 nan 8.360 nan 0.000 0.452 207 K N 0.645 120.799 120.400 -0.410 0.000 2.009 207 K HA -0.164 4.148 4.320 -0.012 0.000 0.210 207 K C 2.226 178.724 176.600 -0.169 0.000 1.049 207 K CA 1.223 57.408 56.287 -0.169 0.000 0.929 207 K CB -0.227 32.260 32.500 -0.022 0.000 0.714 207 K HN 0.070 nan 8.250 nan 0.000 0.440 208 L N -0.186 120.875 121.223 -0.270 0.000 2.017 208 L HA -0.232 4.101 4.340 -0.012 0.000 0.208 208 L C 2.637 179.518 176.870 0.017 0.000 1.073 208 L CA 1.700 56.429 54.840 -0.184 0.000 0.745 208 L CB -0.700 41.167 42.059 -0.320 0.000 0.894 208 L HN 0.332 nan 8.230 nan 0.000 0.432 209 H N -0.611 118.361 119.070 -0.163 0.000 2.357 209 H HA -0.257 4.291 4.556 -0.012 0.000 0.296 209 H C 2.155 177.541 175.328 0.095 0.000 1.108 209 H CA 2.229 58.236 56.048 -0.068 0.000 1.273 209 H CB -0.227 29.418 29.762 -0.195 0.000 1.367 209 H HN 0.365 nan 8.280 nan 0.000 0.498 210 Y N 0.394 120.816 120.300 0.205 0.000 2.242 210 Y HA -0.130 4.414 4.550 -0.010 0.000 0.291 210 Y C 2.611 178.562 175.900 0.085 0.000 1.137 210 Y CA 0.662 58.853 58.100 0.152 0.000 1.181 210 Y CB -0.011 38.536 38.460 0.145 0.000 0.989 210 Y HN 0.148 nan 8.280 nan 0.000 0.527 211 K N -0.430 120.087 120.400 0.194 0.000 2.147 211 K HA -0.190 4.123 4.320 -0.012 0.000 0.205 211 K C 1.557 178.193 176.600 0.060 0.000 1.049 211 K CA 1.618 57.960 56.287 0.092 0.000 0.936 211 K CB -0.245 32.249 32.500 -0.011 0.000 0.722 211 K HN 0.437 nan 8.250 nan 0.000 0.446 212 H N 0.590 119.664 119.070 0.007 0.000 2.428 212 H HA -0.029 4.520 4.556 -0.012 0.000 0.296 212 H C 1.961 177.174 175.328 -0.191 0.000 1.062 212 H CA 1.064 57.060 56.048 -0.087 0.000 1.350 212 H CB 0.296 29.966 29.762 -0.153 0.000 1.403 212 H HN 0.149 nan 8.280 nan 0.000 0.533 213 E N 0.273 120.499 120.200 0.043 0.000 2.031 213 E HA -0.141 4.202 4.350 -0.012 0.000 0.193 213 E C 2.381 178.966 176.600 -0.026 0.000 0.994 213 E CA 1.329 57.710 56.400 -0.031 0.000 0.800 213 E CB -0.374 29.324 29.700 -0.003 0.000 0.752 213 E HN 0.381 nan 8.360 nan 0.000 0.447 214 S N 0.722 116.498 115.700 0.126 0.000 2.370 214 S HA -0.175 4.288 4.470 -0.012 0.000 0.226 214 S C 1.541 176.230 174.600 0.149 0.000 1.033 214 S CA 1.333 59.637 58.200 0.173 0.000 1.011 214 S CB -0.386 62.909 63.200 0.158 0.000 0.852 214 S HN 0.395 nan 8.310 nan 0.000 0.457 215 W N 2.058 123.286 121.300 -0.120 0.000 2.413 215 W HA 0.137 4.789 4.660 -0.013 0.000 0.315 215 W C 1.572 177.971 176.519 -0.200 0.000 1.186 215 W CA 0.816 58.053 57.345 -0.180 0.000 1.326 215 W CB -0.663 28.656 29.460 -0.236 0.000 1.153 215 W HN 0.203 nan 8.180 nan 0.000 0.489 216 L N -0.220 120.766 121.223 -0.396 0.000 2.556 216 L HA 0.090 4.423 4.340 -0.012 0.000 0.226 216 L C 1.892 178.589 176.870 -0.288 0.000 1.089 216 L CA 0.035 54.491 54.840 -0.640 0.000 0.864 216 L CB -0.279 41.094 42.059 -1.142 0.000 1.067 216 L HN 0.029 nan 8.230 nan 0.000 0.477 217 L N -1.817 119.298 121.223 -0.180 0.000 2.586 217 L HA 0.165 4.498 4.340 -0.012 0.000 0.204 217 L C 2.405 179.175 176.870 -0.166 0.000 1.053 217 L CA 0.880 55.637 54.840 -0.139 0.000 0.856 217 L CB -0.085 41.895 42.059 -0.131 0.000 1.192 217 L HN 0.094 nan 8.230 nan 0.000 0.484 218 H N 0.615 119.699 119.070 0.023 0.000 2.497 218 H HA 0.241 4.790 4.556 -0.012 0.000 0.282 218 H C 0.293 175.624 175.328 0.005 0.000 1.003 218 H CA 0.469 56.527 56.048 0.017 0.000 1.307 218 H CB 0.137 29.915 29.762 0.026 0.000 1.437 218 H HN 0.182 nan 8.280 nan 0.000 0.544 219 R N 0.325 120.877 120.500 0.087 0.000 3.531 219 R HA -0.146 4.187 4.340 -0.012 0.000 0.280 219 R C 0.830 177.175 176.300 0.076 0.000 1.130 219 R CA 0.837 56.968 56.100 0.052 0.000 0.757 219 R CB -2.652 27.651 30.300 0.005 0.000 1.218 219 R HN 0.531 nan 8.270 nan 0.000 0.454 220 T N -2.748 111.870 114.554 0.107 0.000 3.057 220 T HA 0.129 4.471 4.350 -0.012 0.000 0.254 220 T C 0.958 175.695 174.700 0.061 0.000 1.094 220 T CA -0.130 62.017 62.100 0.078 0.000 1.088 220 T CB 0.470 69.387 68.868 0.081 0.000 0.934 220 T HN 0.326 nan 8.240 nan 0.000 0.497 221 L N 2.583 123.850 121.223 0.074 0.000 2.407 221 L HA 0.492 4.825 4.340 -0.012 0.000 0.282 221 L C 0.304 177.149 176.870 -0.042 0.000 1.110 221 L CA -0.469 54.385 54.840 0.024 0.000 0.863 221 L CB -0.051 42.021 42.059 0.022 0.000 1.207 221 L HN 0.293 nan 8.230 nan 0.000 0.454 222 K N 3.233 123.603 120.400 -0.051 0.000 2.276 222 K HA 0.478 4.791 4.320 -0.012 0.000 0.285 222 K C 0.159 176.658 176.600 -0.169 0.000 1.062 222 K CA -0.145 56.097 56.287 -0.076 0.000 0.918 222 K CB 0.674 33.161 32.500 -0.021 0.000 1.055 222 K HN 0.751 nan 8.250 nan 0.000 0.477 223 T N -1.920 112.481 114.554 -0.255 0.000 2.888 223 T HA 0.271 4.613 4.350 -0.012 0.000 0.283 223 T C 0.540 175.209 174.700 -0.051 0.000 1.013 223 T CA -0.617 61.249 62.100 -0.390 0.000 0.938 223 T CB 0.762 69.262 68.868 -0.613 0.000 1.298 223 T HN 0.477 nan 8.240 nan 0.000 0.580 224 N N 0.036 118.785 118.700 0.083 0.000 2.378 224 N HA 0.232 4.965 4.740 -0.012 0.000 0.243 224 N C -1.403 173.751 175.510 -0.594 0.000 1.137 224 N CA 0.042 52.967 53.050 -0.209 0.000 0.862 224 N CB -0.107 38.221 38.487 -0.264 0.000 1.116 224 N HN 0.448 nan 8.380 nan 0.000 0.499 225 F N -0.603 119.389 119.950 0.070 0.000 2.653 225 F HA 0.240 4.760 4.527 -0.011 0.000 0.327 225 F C 0.097 175.908 175.800 0.017 0.000 1.195 225 F CA -0.917 57.146 58.000 0.105 0.000 0.993 225 F CB 1.703 40.790 39.000 0.144 0.000 1.259 225 F HN -0.174 nan 8.300 nan 0.000 0.478 226 D N 0.359 120.892 120.400 0.222 0.000 2.379 226 D HA -0.044 4.589 4.640 -0.012 0.000 0.208 226 D C 1.619 177.998 176.300 0.131 0.000 1.065 226 D CA 0.314 54.382 54.000 0.113 0.000 0.848 226 D CB 0.001 40.847 40.800 0.076 0.000 0.949 226 D HN 0.667 nan 8.370 nan 0.000 0.509 227 Y N -0.287 120.055 120.300 0.069 0.000 2.561 227 Y HA 0.175 4.718 4.550 -0.012 0.000 0.291 227 Y C 1.357 177.269 175.900 0.020 0.000 1.141 227 Y CA 0.481 58.605 58.100 0.039 0.000 1.303 227 Y CB -0.198 38.288 38.460 0.042 0.000 1.015 227 Y HN -0.059 nan 8.280 nan 0.000 0.547 228 L N 0.244 121.108 121.223 -0.599 0.000 2.375 228 L HA -0.036 4.297 4.340 -0.012 0.000 0.215 228 L C 2.405 179.137 176.870 -0.230 0.000 1.108 228 L CA 0.795 55.269 54.840 -0.609 0.000 0.830 228 L CB -0.227 41.493 42.059 -0.565 0.000 0.959 228 L HN 0.255 nan 8.230 nan 0.000 0.457 229 Q N 0.159 119.885 119.800 -0.123 0.000 2.364 229 Q HA -0.179 4.154 4.340 -0.012 0.000 0.209 229 Q C 1.275 177.243 176.000 -0.052 0.000 0.977 229 Q CA 1.199 56.968 55.803 -0.056 0.000 0.885 229 Q CB 0.359 29.082 28.738 -0.024 0.000 0.941 229 Q HN 0.261 nan 8.270 nan 0.000 0.464 230 E N -1.192 118.967 120.200 -0.068 0.000 2.641 230 E HA 0.142 4.485 4.350 -0.012 0.000 0.224 230 E C -0.768 175.812 176.600 -0.034 0.000 0.951 230 E CA -0.053 56.328 56.400 -0.032 0.000 1.102 230 E CB 1.051 30.753 29.700 0.004 0.000 1.091 230 E HN 0.027 nan 8.360 nan 0.000 0.507 231 V N 3.922 123.783 119.914 -0.089 0.000 2.572 231 V HA 0.091 4.204 4.120 -0.012 0.000 0.291 231 V C -2.118 173.970 176.094 -0.010 0.000 1.039 231 V CA -1.156 61.110 62.300 -0.057 0.000 1.055 231 V CB 0.468 32.206 31.823 -0.142 0.000 0.969 231 V HN -0.013 nan 8.190 nan 0.000 0.482 232 P HA 0.238 nan 4.420 nan 0.000 0.264 232 P C -0.645 176.838 177.300 0.305 0.000 1.193 232 P CA 0.280 63.480 63.100 0.166 0.000 0.763 232 P CB 0.335 32.092 31.700 0.096 0.000 0.810 233 I N 3.611 124.284 120.570 0.172 0.000 2.439 233 I HA 0.243 4.406 4.170 -0.012 0.000 0.285 233 I C -0.410 175.530 176.117 -0.294 0.000 1.021 233 I CA -0.980 60.280 61.300 -0.066 0.000 1.091 233 I CB 1.598 39.503 38.000 -0.159 0.000 1.242 233 I HN 0.154 nan 8.210 nan 0.000 0.439 234 L N 6.691 127.462 121.223 -0.753 0.000 2.275 234 L HA 0.514 4.847 4.340 -0.012 0.000 0.288 234 L C -0.255 176.378 176.870 -0.396 0.000 1.046 234 L CA 0.540 54.891 54.840 -0.815 0.000 0.805 234 L CB 1.419 42.626 42.059 -1.421 0.000 1.193 234 L HN 0.477 nan 8.230 nan 0.000 0.426 235 T N 6.771 121.154 114.554 -0.285 0.000 2.791 235 T HA 0.522 4.865 4.350 -0.012 0.000 0.288 235 T C -0.404 174.116 174.700 -0.300 0.000 0.999 235 T CA -0.251 61.697 62.100 -0.253 0.000 0.952 235 T CB 0.412 69.153 68.868 -0.212 0.000 0.938 235 T HN 0.409 nan 8.240 nan 0.000 0.444 236 L N 3.268 124.279 121.223 -0.353 0.000 2.280 236 L HA 0.416 4.749 4.340 -0.012 0.000 0.287 236 L C 0.421 177.073 176.870 -0.364 0.000 1.023 236 L CA -1.014 53.611 54.840 -0.359 0.000 0.819 236 L CB 1.161 42.942 42.059 -0.463 0.000 1.212 236 L HN 0.535 nan 8.230 nan 0.000 0.420 237 D N 3.330 123.563 120.400 -0.278 0.000 2.363 237 D HA 0.071 4.704 4.640 -0.012 0.000 0.263 237 D C 0.561 176.746 176.300 -0.190 0.000 1.258 237 D CA 0.011 53.878 54.000 -0.222 0.000 0.907 237 D CB 1.590 42.299 40.800 -0.152 0.000 1.107 237 D HN 0.372 nan 8.370 nan 0.000 0.495 238 V N 1.702 121.517 119.914 -0.165 0.000 3.121 238 V HA 0.188 4.301 4.120 -0.012 0.000 0.344 238 V C 1.499 177.625 176.094 0.053 0.000 1.390 238 V CA -0.608 61.661 62.300 -0.052 0.000 1.177 238 V CB -0.015 31.759 31.823 -0.082 0.000 1.163 238 V HN 0.346 nan 8.190 nan 0.000 0.484 239 N N 1.602 120.300 118.700 -0.005 0.000 2.043 239 N HA -0.099 4.634 4.740 -0.012 0.000 0.193 239 N C 0.700 176.224 175.510 0.023 0.000 1.037 239 N CA 1.355 54.407 53.050 0.003 0.000 0.851 239 N CB 0.021 38.493 38.487 -0.025 0.000 1.027 239 N HN 0.602 nan 8.380 nan 0.000 0.422 240 E N 1.990 122.208 120.200 0.030 0.000 2.338 240 E HA 0.015 4.358 4.350 -0.012 0.000 0.272 240 E C -0.472 176.178 176.600 0.083 0.000 1.029 240 E CA -0.352 56.070 56.400 0.036 0.000 0.872 240 E CB 0.548 30.263 29.700 0.024 0.000 1.015 240 E HN 0.125 nan 8.360 nan 0.000 0.417 241 D N 1.922 122.342 120.400 0.034 0.000 2.586 241 D HA -0.164 4.469 4.640 -0.012 0.000 0.234 241 D C 0.262 176.591 176.300 0.047 0.000 1.132 241 D CA 0.319 54.303 54.000 -0.026 0.000 0.860 241 D CB 0.129 40.902 40.800 -0.045 0.000 1.159 241 D HN 0.420 nan 8.370 nan 0.000 0.490 242 F N 2.027 122.015 119.950 0.064 0.000 2.688 242 F HA 0.400 4.922 4.527 -0.009 0.000 0.310 242 F C 1.570 177.492 175.800 0.204 0.000 1.098 242 F CA -0.694 57.374 58.000 0.113 0.000 1.228 242 F CB -0.020 39.039 39.000 0.097 0.000 1.042 242 F HN 0.107 nan 8.300 nan 0.000 0.557 243 K N 1.450 121.800 120.400 -0.083 0.000 2.063 243 K HA -0.154 4.158 4.320 -0.012 0.000 0.208 243 K C 1.332 178.045 176.600 0.188 0.000 1.048 243 K CA 1.876 58.189 56.287 0.043 0.000 0.928 243 K CB -0.755 31.696 32.500 -0.081 0.000 0.713 243 K HN 0.639 nan 8.250 nan 0.000 0.442 244 D N 0.716 121.178 120.400 0.102 0.000 2.433 244 D HA 0.059 4.692 4.640 -0.012 0.000 0.211 244 D C 0.588 176.885 176.300 -0.006 0.000 1.114 244 D CA -0.141 53.884 54.000 0.042 0.000 0.837 244 D CB 0.348 41.157 40.800 0.016 0.000 0.984 244 D HN 0.004 nan 8.370 nan 0.000 0.505 245 K N 0.297 120.738 120.400 0.068 0.000 3.098 245 K HA 0.270 4.583 4.320 -0.012 0.000 0.170 245 K C -0.402 176.292 176.600 0.156 0.000 1.106 245 K CA -0.435 55.876 56.287 0.040 0.000 0.864 245 K CB 0.264 32.794 32.500 0.050 0.000 1.047 245 K HN 0.423 nan 8.250 nan 0.000 0.609 246 Y N -1.173 119.230 120.300 0.172 0.000 2.467 246 Y HA 0.349 4.891 4.550 -0.013 0.000 0.250 246 Y C 1.348 177.330 175.900 0.136 0.000 1.155 246 Y CA -0.532 57.689 58.100 0.201 0.000 1.249 246 Y CB 0.129 38.780 38.460 0.319 0.000 1.146 246 Y HN 0.240 nan 8.280 nan 0.000 0.524 247 E N 1.281 121.501 120.200 0.034 0.000 2.058 247 E HA -0.203 4.140 4.350 -0.012 0.000 0.194 247 E C 2.433 179.109 176.600 0.127 0.000 0.997 247 E CA 2.061 58.507 56.400 0.076 0.000 0.801 247 E CB -0.301 29.376 29.700 -0.037 0.000 0.746 247 E HN 0.386 nan 8.360 nan 0.000 0.450 248 S N -0.860 114.891 115.700 0.084 0.000 2.399 248 S HA -0.086 4.376 4.470 -0.012 0.000 0.231 248 S C 1.873 176.513 174.600 0.067 0.000 1.022 248 S CA 0.947 59.184 58.200 0.063 0.000 0.983 248 S CB -0.246 62.973 63.200 0.031 0.000 0.803 248 S HN 0.305 nan 8.310 nan 0.000 0.480 249 L N 0.804 122.076 121.223 0.081 0.000 2.027 249 L HA 0.014 4.347 4.340 -0.012 0.000 0.206 249 L C 2.667 179.632 176.870 0.159 0.000 1.074 249 L CA 1.273 56.133 54.840 0.032 0.000 0.745 249 L CB -0.831 41.161 42.059 -0.110 0.000 0.898 249 L HN 0.318 nan 8.230 nan 0.000 0.433 250 V N -0.188 119.892 119.914 0.277 0.000 2.407 250 V HA -0.241 3.872 4.120 -0.012 0.000 0.248 250 V C 2.560 178.791 176.094 0.228 0.000 1.055 250 V CA 1.752 64.222 62.300 0.283 0.000 1.049 250 V CB -0.260 31.760 31.823 0.329 0.000 0.662 250 V HN 0.436 nan 8.190 nan 0.000 0.455 251 E N 0.379 120.686 120.200 0.178 0.000 2.058 251 E HA -0.267 4.076 4.350 -0.012 0.000 0.194 251 E C 2.222 178.902 176.600 0.134 0.000 0.997 251 E CA 1.857 58.343 56.400 0.143 0.000 0.801 251 E CB -0.286 29.474 29.700 0.100 0.000 0.746 251 E HN 0.662 nan 8.360 nan 0.000 0.450 252 K N 0.307 120.769 120.400 0.103 0.000 2.032 252 K HA -0.117 4.196 4.320 -0.012 0.000 0.209 252 K C 2.273 178.952 176.600 0.132 0.000 1.048 252 K CA 1.216 57.553 56.287 0.082 0.000 0.927 252 K CB -0.297 32.209 32.500 0.009 0.000 0.712 252 K HN -0.069 nan 8.250 nan 0.000 0.441 253 V N 1.783 121.782 119.914 0.142 0.000 2.252 253 V HA -0.348 3.764 4.120 -0.012 0.000 0.249 253 V C 2.078 178.313 176.094 0.235 0.000 1.056 253 V CA 1.927 64.337 62.300 0.183 0.000 1.022 253 V CB -0.450 31.452 31.823 0.132 0.000 0.641 253 V HN 0.312 nan 8.190 nan 0.000 0.445 254 K N -0.336 120.212 120.400 0.245 0.000 2.032 254 K HA -0.267 4.046 4.320 -0.012 0.000 0.209 254 K C 2.261 178.979 176.600 0.197 0.000 1.048 254 K CA 1.991 58.438 56.287 0.268 0.000 0.927 254 K CB -0.274 32.393 32.500 0.279 0.000 0.712 254 K HN 0.535 nan 8.250 nan 0.000 0.441 255 E N 0.086 120.391 120.200 0.174 0.000 2.097 255 E HA -0.232 4.111 4.350 -0.012 0.000 0.196 255 E C 1.778 178.480 176.600 0.169 0.000 1.000 255 E CA 1.356 57.843 56.400 0.145 0.000 0.804 255 E CB -0.115 29.660 29.700 0.126 0.000 0.740 255 E HN 0.305 nan 8.360 nan 0.000 0.454 256 F N 0.469 120.442 119.950 0.038 0.000 2.146 256 F HA -0.126 4.394 4.527 -0.012 0.000 0.298 256 F C 1.841 177.648 175.800 0.012 0.000 1.096 256 F CA 0.958 58.969 58.000 0.018 0.000 1.275 256 F CB 0.091 39.099 39.000 0.012 0.000 1.008 256 F HN -0.013 nan 8.300 nan 0.000 0.480 257 L N -0.129 121.104 121.223 0.018 0.000 2.056 257 L HA -0.203 4.130 4.340 -0.012 0.000 0.207 257 L C 2.364 179.170 176.870 -0.107 0.000 1.078 257 L CA 1.452 56.232 54.840 -0.100 0.000 0.749 257 L CB -0.898 41.167 42.059 0.010 0.000 0.901 257 L HN 0.177 nan 8.230 nan 0.000 0.433 258 S N -1.947 113.739 115.700 -0.022 0.000 2.720 258 S HA -0.057 4.406 4.470 -0.012 0.000 0.222 258 S C 1.556 176.123 174.600 -0.054 0.000 0.958 258 S CA 0.700 58.889 58.200 -0.018 0.000 0.943 258 S CB -0.650 62.568 63.200 0.030 0.000 0.779 258 S HN 0.585 nan 8.310 nan 0.000 0.526 259 T N -0.924 113.559 114.554 -0.118 0.000 3.022 259 T HA 0.386 4.728 4.350 -0.012 0.000 0.250 259 T C 0.608 175.198 174.700 -0.183 0.000 1.060 259 T CA -0.431 61.591 62.100 -0.131 0.000 1.013 259 T CB -0.375 68.420 68.868 -0.122 0.000 0.982 259 T HN 0.304 nan 8.240 nan 0.000 0.508 260 L N 0.000 121.073 121.223 -0.250 0.000 2.949 260 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 260 L CA 0.000 54.695 54.840 -0.241 0.000 0.813 260 L CB 0.000 41.871 42.059 -0.313 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502