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 1mkx_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVID 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.142 176.117 0.042 0.000 1.063 16 I CA 0.000 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 V N 6.463 126.410 119.914 0.055 0.000 2.432 17 V HA 0.327 4.446 4.120 -0.002 0.000 0.271 17 V C 0.984 177.108 176.094 0.050 0.000 1.046 17 V CA -0.058 62.272 62.300 0.051 0.000 0.945 17 V CB 0.763 32.620 31.823 0.056 0.000 0.992 17 V HN 0.876 nan 8.190 nan 0.000 0.471 18 E N 1.628 121.850 120.200 0.037 0.000 2.868 18 E HA -0.176 4.173 4.350 -0.002 0.000 0.278 18 E C 0.643 177.262 176.600 0.031 0.000 1.009 18 E CA 0.881 57.300 56.400 0.032 0.000 0.856 18 E CB -1.322 28.402 29.700 0.040 0.000 1.428 18 E HN 0.946 nan 8.360 nan 0.000 0.423 19 G N 0.252 109.063 108.800 0.019 0.000 2.606 19 G HA2 0.538 4.497 3.960 -0.002 0.000 0.262 19 G HA3 0.538 4.497 3.960 -0.002 0.000 0.262 19 G C 0.162 175.052 174.900 -0.015 0.000 1.394 19 G CA 0.012 45.114 45.100 0.003 0.000 1.044 19 G HN 0.113 nan 8.290 nan 0.000 0.553 20 Q N -0.866 118.912 119.800 -0.038 0.000 2.668 20 Q HA 0.348 4.687 4.340 -0.002 0.000 0.298 20 Q C -1.632 174.321 176.000 -0.077 0.000 1.071 20 Q CA -0.822 54.955 55.803 -0.044 0.000 0.789 20 Q CB 1.391 30.109 28.738 -0.034 0.000 1.497 20 Q HN 0.318 nan 8.270 nan 0.000 0.460 21 D N 1.217 121.576 120.400 -0.070 0.000 2.390 21 D HA 0.384 5.023 4.640 -0.002 0.000 0.249 21 D C -0.331 175.892 176.300 -0.129 0.000 1.144 21 D CA 0.259 54.202 54.000 -0.096 0.000 0.880 21 D CB 1.114 41.881 40.800 -0.055 0.000 1.182 21 D HN 0.631 nan 8.370 nan 0.000 0.451 22 A N 2.958 125.651 122.820 -0.213 0.000 2.425 22 A HA 0.139 4.458 4.320 -0.002 0.000 0.242 22 A C 0.570 178.055 177.584 -0.165 0.000 1.077 22 A CA -0.232 51.644 52.037 -0.268 0.000 0.781 22 A CB 0.276 18.972 19.000 -0.508 0.000 1.020 22 A HN 0.555 nan 8.150 nan 0.000 0.494 23 E N 0.185 120.308 120.200 -0.128 0.000 2.349 23 E HA 0.337 4.686 4.350 -0.002 0.000 0.265 23 E C -0.580 176.063 176.600 0.072 0.000 1.064 23 E CA -0.505 55.878 56.400 -0.029 0.000 0.886 23 E CB 1.089 30.773 29.700 -0.026 0.000 1.036 23 E HN 0.412 nan 8.360 nan 0.000 0.413 24 V N 2.951 122.941 119.914 0.127 0.000 2.509 24 V HA 0.109 4.228 4.120 -0.002 0.000 0.297 24 V C 1.287 177.504 176.094 0.206 0.000 1.014 24 V CA 1.808 64.246 62.300 0.229 0.000 1.127 24 V CB 0.225 32.153 31.823 0.175 0.000 0.925 24 V HN 1.061 nan 8.190 nan 0.000 0.480 25 G N 4.059 113.015 108.800 0.261 0.000 2.176 25 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.253 25 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.253 25 G C 0.567 175.483 174.900 0.027 0.000 0.979 25 G CA 0.394 45.508 45.100 0.024 0.000 0.641 25 G HN 0.735 nan 8.290 nan 0.000 0.530 26 L N 0.983 122.270 121.223 0.108 0.000 2.012 26 L HA 0.305 4.644 4.340 -0.002 0.000 0.210 26 L C 1.710 178.326 176.870 -0.423 0.000 1.073 26 L CA 2.737 57.466 54.840 -0.184 0.000 0.748 26 L CB 0.048 41.923 42.059 -0.308 0.000 0.891 26 L HN 0.424 nan 8.230 nan 0.000 0.431 27 S N -0.361 115.133 115.700 -0.343 0.000 2.399 27 S HA 0.394 4.863 4.470 -0.002 0.000 0.215 27 S C -1.967 172.228 174.600 -0.675 0.000 1.456 27 S CA -1.219 56.480 58.200 -0.835 0.000 1.199 27 S CB 0.692 63.522 63.200 -0.616 0.000 1.063 27 S HN 0.140 nan 8.310 nan 0.000 0.476 28 P HA 0.116 nan 4.420 nan 0.000 0.245 28 P C 0.410 177.621 177.300 -0.148 0.000 1.212 28 P CA 0.204 63.053 63.100 -0.418 0.000 0.774 28 P CB -0.257 31.298 31.700 -0.241 0.000 0.999 29 W N -1.536 119.831 121.300 0.113 0.000 3.220 29 W HA 0.497 5.156 4.660 -0.002 0.000 0.328 29 W C 0.539 177.136 176.519 0.130 0.000 1.205 29 W CA -0.681 56.732 57.345 0.113 0.000 1.773 29 W CB -1.224 28.293 29.460 0.095 0.000 1.086 29 W HN -0.206 nan 8.180 nan 0.000 0.622 30 Q N 1.948 121.798 119.800 0.082 0.000 2.386 30 Q HA 0.327 4.666 4.340 -0.002 0.000 0.282 30 Q C -0.748 175.400 176.000 0.246 0.000 1.050 30 Q CA 0.543 56.462 55.803 0.193 0.000 0.918 30 Q CB 0.974 29.811 28.738 0.166 0.000 1.266 30 Q HN 0.116 nan 8.270 nan 0.000 0.423 31 V N 4.636 124.708 119.914 0.262 0.000 2.777 31 V HA 0.367 4.486 4.120 -0.002 0.000 0.306 31 V C -0.815 175.405 176.094 0.211 0.000 1.112 31 V CA -0.648 61.785 62.300 0.220 0.000 0.917 31 V CB 2.058 33.993 31.823 0.187 0.000 1.018 31 V HN 0.837 nan 8.190 nan 0.000 0.426 32 M N 5.105 124.811 119.600 0.177 0.000 2.238 32 M HA 0.502 4.981 4.480 -0.002 0.000 0.350 32 M C -0.711 175.634 176.300 0.074 0.000 1.138 32 M CA -0.431 54.912 55.300 0.073 0.000 1.040 32 M CB 1.705 34.289 32.600 -0.027 0.000 1.639 32 M HN 0.396 nan 8.290 nan 0.000 0.451 33 L N 4.522 125.724 121.223 -0.034 0.000 2.261 33 L HA 0.479 4.818 4.340 -0.002 0.000 0.289 33 L C -1.502 175.303 176.870 -0.109 0.000 1.059 33 L CA -0.052 54.788 54.840 -0.000 0.000 0.816 33 L CB 0.156 42.210 42.059 -0.008 0.000 1.191 33 L HN 0.619 nan 8.230 nan 0.000 0.431 34 F N 4.036 123.963 119.950 -0.038 0.000 2.497 34 F HA 0.523 5.049 4.527 -0.002 0.000 0.331 34 F C 0.849 176.628 175.800 -0.036 0.000 1.060 34 F CA -0.415 57.555 58.000 -0.049 0.000 0.989 34 F CB 1.227 40.180 39.000 -0.078 0.000 1.245 34 F HN 0.475 nan 8.300 nan 0.000 0.486 35 R N -0.160 120.460 120.500 0.199 0.000 2.523 35 R HA 0.412 4.751 4.340 -0.002 0.000 0.223 35 R C -0.229 176.140 176.300 0.116 0.000 1.280 35 R CA -0.545 55.620 56.100 0.107 0.000 1.047 35 R CB 0.703 31.045 30.300 0.069 0.000 1.650 35 R HN 0.580 nan 8.270 nan 0.000 0.545 36 S N 1.560 117.271 115.700 0.018 0.000 2.488 36 S HA 0.201 4.670 4.470 -0.002 0.000 0.278 36 S C -1.876 172.734 174.600 0.016 0.000 1.259 36 S CA -1.359 56.849 58.200 0.012 0.000 1.061 36 S CB 0.285 63.486 63.200 0.003 0.000 0.910 36 S HN 0.411 nan 8.310 nan 0.000 0.491 37 P HA 0.167 nan 4.420 nan 0.000 0.276 37 P C -0.878 176.448 177.300 0.043 0.000 1.235 37 P CA -0.568 62.546 63.100 0.023 0.000 0.772 37 P CB 0.476 32.188 31.700 0.021 0.000 0.871 38 Q N 2.211 122.037 119.800 0.044 0.000 2.274 38 Q HA 0.167 4.506 4.340 -0.002 0.000 0.280 38 Q C -0.239 175.862 176.000 0.168 0.000 1.047 38 Q CA -0.050 55.813 55.803 0.099 0.000 0.907 38 Q CB 0.308 29.053 28.738 0.013 0.000 1.171 38 Q HN 0.591 nan 8.270 nan 0.000 0.381 39 E N 2.212 122.556 120.200 0.239 0.000 2.343 39 E HA 0.375 4.724 4.350 -0.002 0.000 0.278 39 E C -1.526 175.055 176.600 -0.031 0.000 0.910 39 E CA -1.160 55.319 56.400 0.132 0.000 0.757 39 E CB 1.157 30.884 29.700 0.045 0.000 1.218 39 E HN 0.554 nan 8.360 nan 0.000 0.435 40 L N 3.790 124.839 121.223 -0.290 0.000 2.418 40 L HA 0.182 4.521 4.340 -0.002 0.000 0.274 40 L C -0.290 176.391 176.870 -0.316 0.000 1.135 40 L CA 0.163 54.591 54.840 -0.687 0.000 0.870 40 L CB 0.291 42.005 42.059 -0.575 0.000 1.154 40 L HN 0.821 nan 8.230 nan 0.000 0.462 41 L N 4.147 125.200 121.223 -0.284 0.000 2.470 41 L HA 0.289 4.628 4.340 -0.002 0.000 0.219 41 L C 0.423 177.244 176.870 -0.082 0.000 1.071 41 L CA -0.035 54.731 54.840 -0.123 0.000 0.850 41 L CB 0.154 42.168 42.059 -0.075 0.000 1.040 41 L HN 0.635 nan 8.230 nan 0.000 0.475 42 c N -1.793 116.743 118.600 -0.107 0.000 3.211 42 c HA 0.573 5.142 4.570 -0.002 0.000 0.350 42 c C 0.220 174.306 174.090 -0.007 0.000 1.413 42 c CA -1.004 55.307 56.329 -0.030 0.000 1.203 42 c CB 0.876 43.367 42.510 -0.031 0.000 1.506 42 c HN 0.379 nan 8.230 nan 0.000 0.448 43 G N -0.050 108.787 108.800 0.061 0.000 2.521 43 G HA2 0.929 4.888 3.960 -0.002 0.000 0.323 43 G HA3 0.929 4.888 3.960 -0.002 0.000 0.323 43 G C -0.726 174.245 174.900 0.118 0.000 1.211 43 G CA 0.374 45.547 45.100 0.121 0.000 0.979 43 G HN 1.779 nan 8.290 nan 0.000 0.490 44 A N -0.904 122.014 122.820 0.163 0.000 2.515 44 A HA 0.836 5.155 4.320 -0.002 0.000 0.292 44 A C -0.487 177.230 177.584 0.221 0.000 1.065 44 A CA 0.159 52.299 52.037 0.171 0.000 0.641 44 A CB 1.024 20.110 19.000 0.144 0.000 1.306 44 A HN 2.181 nan 8.150 nan 0.000 0.441 45 S N 0.096 115.936 115.700 0.232 0.000 2.546 45 S HA 0.679 5.148 4.470 -0.002 0.000 0.274 45 S C -1.116 173.639 174.600 0.257 0.000 1.121 45 S CA -0.684 57.688 58.200 0.287 0.000 0.887 45 S CB 1.636 65.019 63.200 0.304 0.000 1.094 45 S HN 1.508 nan 8.310 nan 0.000 0.474 46 L N 4.157 125.554 121.223 0.290 0.000 2.278 46 L HA 0.469 4.808 4.340 -0.002 0.000 0.287 46 L C 0.405 177.401 176.870 0.209 0.000 1.072 46 L CA -0.517 54.468 54.840 0.241 0.000 0.819 46 L CB 0.472 42.674 42.059 0.238 0.000 1.176 46 L HN 0.997 nan 8.230 nan 0.000 0.435 47 I N 1.674 122.347 120.570 0.172 0.000 4.082 47 I HA 0.263 4.431 4.170 -0.002 0.000 0.337 47 I C 0.438 176.612 176.117 0.094 0.000 1.352 47 I CA -0.107 61.258 61.300 0.107 0.000 1.097 47 I CB 0.465 38.520 38.000 0.091 0.000 1.048 47 I HN 0.557 nan 8.210 nan 0.000 0.393 48 S N 0.703 116.484 115.700 0.136 0.000 2.655 48 S HA 0.162 4.631 4.470 -0.002 0.000 0.266 48 S C -0.344 174.328 174.600 0.120 0.000 1.149 48 S CA -0.002 58.274 58.200 0.127 0.000 0.818 48 S CB 0.905 64.230 63.200 0.208 0.000 1.130 48 S HN 0.275 nan 8.310 nan 0.000 0.476 49 D N 0.016 120.470 120.400 0.090 0.000 2.355 49 D HA 0.121 4.760 4.640 -0.002 0.000 0.218 49 D C 1.218 177.542 176.300 0.040 0.000 1.004 49 D CA 0.359 54.392 54.000 0.055 0.000 0.880 49 D CB -0.188 40.630 40.800 0.030 0.000 0.911 49 D HN 0.527 nan 8.370 nan 0.000 0.528 50 R N -1.724 118.810 120.500 0.057 0.000 2.369 50 R HA 0.247 4.586 4.340 -0.002 0.000 0.210 50 R C -0.351 175.789 176.300 -0.267 0.000 0.881 50 R CA -0.143 55.883 56.100 -0.123 0.000 1.031 50 R CB 0.423 30.604 30.300 -0.198 0.000 1.184 50 R HN 0.037 nan 8.270 nan 0.000 0.581 51 W N 0.518 121.836 121.300 0.031 0.000 2.529 51 W HA 0.553 5.212 4.660 -0.002 0.000 0.321 51 W C -0.692 175.868 176.519 0.068 0.000 1.047 51 W CA -0.749 56.622 57.345 0.043 0.000 1.216 51 W CB 1.414 30.882 29.460 0.013 0.000 1.357 51 W HN -0.348 nan 8.180 nan 0.000 0.489 52 V N 4.773 124.891 119.914 0.340 0.000 2.555 52 V HA 0.447 4.566 4.120 -0.002 0.000 0.302 52 V C -0.774 175.487 176.094 0.278 0.000 1.038 52 V CA -1.057 61.396 62.300 0.254 0.000 0.887 52 V CB 1.561 33.493 31.823 0.181 0.000 0.991 52 V HN 0.355 nan 8.190 nan 0.000 0.434 53 L N 4.290 125.654 121.223 0.235 0.000 2.325 53 L HA 0.890 5.228 4.340 -0.002 0.000 0.278 53 L C -0.048 176.936 176.870 0.190 0.000 1.023 53 L CA 0.872 55.846 54.840 0.224 0.000 0.811 53 L CB 1.936 44.118 42.059 0.204 0.000 1.249 53 L HN 0.863 nan 8.230 nan 0.000 0.431 54 T N 2.492 117.146 114.554 0.167 0.000 2.648 54 T HA 0.793 5.142 4.350 -0.002 0.000 0.304 54 T C -1.573 173.164 174.700 0.062 0.000 1.312 54 T CA -0.019 62.146 62.100 0.109 0.000 1.023 54 T CB 1.073 69.987 68.868 0.077 0.000 1.612 54 T HN 0.843 nan 8.240 nan 0.000 0.487 55 A N 0.701 123.505 122.820 -0.027 0.000 2.301 55 A HA 0.732 5.051 4.320 -0.002 0.000 0.298 55 A C 1.454 178.902 177.584 -0.228 0.000 1.185 55 A CA 0.267 52.237 52.037 -0.111 0.000 0.830 55 A CB 0.404 19.290 19.000 -0.188 0.000 1.112 55 A HN 1.205 nan 8.150 nan 0.000 0.508 56 A N 1.722 124.373 122.820 -0.282 0.000 1.917 56 A HA -0.214 4.104 4.320 -0.002 0.000 0.219 56 A C 1.879 179.220 177.584 -0.406 0.000 1.182 56 A CA 2.004 53.758 52.037 -0.471 0.000 0.633 56 A CB -1.121 17.234 19.000 -1.075 0.000 0.819 56 A HN 1.131 nan 8.150 nan 0.000 0.448 57 H N -1.363 117.600 119.070 -0.178 0.000 2.456 57 H HA -0.136 4.419 4.556 -0.002 0.000 0.296 57 H C 1.909 177.256 175.328 0.031 0.000 1.079 57 H CA 1.580 57.670 56.048 0.070 0.000 1.322 57 H CB -0.953 28.934 29.762 0.208 0.000 1.388 57 H HN 0.427 nan 8.280 nan 0.000 0.538 58 c N 1.366 119.671 118.600 -0.491 0.000 2.419 58 c HA 0.118 4.686 4.570 -0.002 0.000 0.283 58 c C 1.565 175.601 174.090 -0.091 0.000 1.373 58 c CA 0.021 56.205 56.329 -0.241 0.000 1.781 58 c CB -1.002 41.375 42.510 -0.222 0.000 1.886 58 c HN 0.335 nan 8.230 nan 0.000 0.520 59 L N 0.220 121.390 121.223 -0.089 0.000 2.332 59 L HA 0.454 4.793 4.340 -0.002 0.000 0.269 59 L C 0.626 177.484 176.870 -0.020 0.000 1.016 59 L CA -0.145 54.668 54.840 -0.046 0.000 0.809 59 L CB 1.230 43.261 42.059 -0.047 0.000 1.280 59 L HN 0.112 nan 8.230 nan 0.000 0.447 60 T N -2.933 111.613 114.554 -0.013 0.000 2.948 60 T HA 0.286 4.635 4.350 -0.002 0.000 0.285 60 T C 1.124 175.815 174.700 -0.016 0.000 1.019 60 T CA -0.373 61.716 62.100 -0.018 0.000 1.013 60 T CB 1.550 70.407 68.868 -0.019 0.000 1.117 60 T HN 0.430 nan 8.240 nan 0.000 0.533 61 V N -1.302 118.598 119.914 -0.024 0.000 2.688 61 V HA -0.110 4.009 4.120 -0.002 0.000 0.256 61 V C 1.636 177.720 176.094 -0.016 0.000 1.084 61 V CA 1.767 64.053 62.300 -0.022 0.000 1.103 61 V CB -1.011 30.791 31.823 -0.036 0.000 0.688 61 V HN 0.822 nan 8.190 nan 0.000 0.480 62 D N 1.616 122.007 120.400 -0.015 0.000 2.277 62 D HA -0.077 4.562 4.640 -0.002 0.000 0.208 62 D C 1.264 177.561 176.300 -0.005 0.000 0.962 62 D CA 1.661 55.654 54.000 -0.011 0.000 0.865 62 D CB -0.030 40.763 40.800 -0.012 0.000 0.939 62 D HN 0.888 nan 8.370 nan 0.000 0.510 63 D N -0.502 119.896 120.400 -0.002 0.000 2.363 63 D HA 0.103 4.742 4.640 -0.002 0.000 0.214 63 D C 0.442 176.751 176.300 0.015 0.000 1.093 63 D CA -0.025 53.978 54.000 0.005 0.000 0.837 63 D CB 0.198 40.999 40.800 0.003 0.000 0.948 63 D HN 0.078 nan 8.370 nan 0.000 0.507 64 L N 0.393 121.624 121.223 0.014 0.000 2.342 64 L HA 0.603 4.942 4.340 -0.002 0.000 0.271 64 L C -0.568 176.320 176.870 0.030 0.000 1.008 64 L CA -1.034 53.823 54.840 0.029 0.000 0.818 64 L CB 2.220 44.292 42.059 0.022 0.000 1.296 64 L HN -0.029 nan 8.230 nan 0.000 0.427 65 L N 2.113 123.371 121.223 0.058 0.000 2.434 65 L HA 0.591 4.930 4.340 -0.002 0.000 0.260 65 L C -1.133 175.791 176.870 0.091 0.000 0.983 65 L CA -0.727 54.137 54.840 0.041 0.000 0.820 65 L CB 2.999 45.055 42.059 -0.005 0.000 1.361 65 L HN 0.230 nan 8.230 nan 0.000 0.410 66 V N 2.648 122.596 119.914 0.057 0.000 2.495 66 V HA 0.522 4.641 4.120 -0.002 0.000 0.298 66 V C -0.501 175.626 176.094 0.054 0.000 1.031 66 V CA -0.465 61.888 62.300 0.089 0.000 0.871 66 V CB 2.230 34.094 31.823 0.069 0.000 0.988 66 V HN 0.652 nan 8.190 nan 0.000 0.432 67 R N 4.461 125.020 120.500 0.099 0.000 2.460 67 R HA 0.796 5.134 4.340 -0.002 0.000 0.303 67 R C -1.224 175.105 176.300 0.049 0.000 0.968 67 R CA -0.227 55.876 56.100 0.005 0.000 0.889 67 R CB 1.425 31.708 30.300 -0.029 0.000 1.123 67 R HN 0.675 nan 8.270 nan 0.000 0.455 68 I N 1.614 122.197 120.570 0.022 0.000 2.686 68 I HA 0.487 4.656 4.170 -0.002 0.000 0.295 68 I C 0.535 176.678 176.117 0.044 0.000 1.114 68 I CA -0.761 60.579 61.300 0.066 0.000 1.038 68 I CB 2.512 40.557 38.000 0.074 0.000 1.238 68 I HN 0.775 nan 8.210 nan 0.000 0.420 69 G N 3.105 111.943 108.800 0.063 0.000 2.130 69 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.216 69 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.216 69 G C -0.279 174.595 174.900 -0.043 0.000 0.999 69 G CA -0.146 44.966 45.100 0.021 0.000 0.686 69 G HN 0.671 nan 8.290 nan 0.000 0.515 70 K N -0.583 119.868 120.400 0.084 0.000 2.259 70 K HA 0.747 5.066 4.320 -0.002 0.000 0.249 70 K C 0.059 177.020 176.600 0.602 0.000 0.942 70 K CA -1.036 55.375 56.287 0.208 0.000 0.816 70 K CB 0.850 33.424 32.500 0.122 0.000 1.155 70 K HN 0.103 nan 8.250 nan 0.000 0.428 71 H N 0.139 119.428 119.070 0.365 0.000 2.985 71 H HA 0.341 4.896 4.556 -0.002 0.000 0.246 71 H C -1.339 174.142 175.328 0.255 0.000 1.181 71 H CA -0.451 55.709 56.048 0.186 0.000 0.972 71 H CB 1.031 30.801 29.762 0.014 0.000 2.016 71 H HN 0.401 nan 8.280 nan 0.000 0.672 72 S N 0.727 116.783 115.700 0.593 0.000 2.545 72 S HA 0.222 4.691 4.470 -0.002 0.000 0.259 72 S C -0.392 174.419 174.600 0.352 0.000 1.092 72 S CA -0.764 57.685 58.200 0.416 0.000 1.054 72 S CB 1.764 65.087 63.200 0.205 0.000 1.146 72 S HN 0.261 nan 8.310 nan 0.000 0.447 73 R N 2.431 123.178 120.500 0.413 0.000 2.825 73 R HA 0.398 4.737 4.340 -0.002 0.000 0.261 73 R C -0.458 175.874 176.300 0.054 0.000 1.341 73 R CA 0.048 56.163 56.100 0.025 0.000 1.353 73 R CB -0.536 29.550 30.300 -0.356 0.000 1.191 73 R HN 0.666 nan 8.270 nan 0.000 0.590 74 T N 1.944 116.525 114.554 0.045 0.000 3.416 74 T HA 0.100 4.449 4.350 -0.002 0.000 0.298 74 T C -0.417 174.300 174.700 0.028 0.000 0.874 74 T CA -0.487 61.638 62.100 0.041 0.000 0.901 74 T CB 0.211 69.115 68.868 0.061 0.000 1.215 74 T HN 0.559 nan 8.240 nan 0.000 0.677 75 R N -0.146 120.365 120.500 0.019 0.000 2.690 75 R HA 0.497 4.836 4.340 -0.002 0.000 0.269 75 R C -1.807 174.519 176.300 0.044 0.000 1.037 75 R CA -0.695 55.426 56.100 0.034 0.000 0.877 75 R CB 0.913 31.234 30.300 0.036 0.000 1.255 75 R HN 0.004 nan 8.270 nan 0.000 0.467 76 Y N 1.650 121.903 120.300 -0.078 0.000 2.378 76 Y HA 0.434 4.983 4.550 -0.002 0.000 0.351 76 Y C 1.243 177.091 175.900 -0.087 0.000 1.351 76 Y CA 0.416 58.456 58.100 -0.101 0.000 1.616 76 Y CB 0.706 39.106 38.460 -0.101 0.000 1.622 76 Y HN 0.893 nan 8.280 nan 0.000 0.568 77 R N -1.193 119.515 120.500 0.348 0.000 3.232 77 R HA -0.029 4.310 4.340 -0.002 0.000 0.029 77 R C 1.458 177.812 176.300 0.090 0.000 0.819 77 R CA 0.251 56.503 56.100 0.253 0.000 3.071 77 R CB -0.283 29.984 30.300 -0.054 0.000 0.949 77 R HN 0.414 nan 8.270 nan 0.000 0.534 78 K N 2.642 123.052 120.400 0.017 0.000 2.032 78 K HA -0.054 4.265 4.320 -0.002 0.000 0.209 78 K C 1.918 178.514 176.600 -0.007 0.000 1.048 78 K CA 2.336 58.623 56.287 -0.000 0.000 0.927 78 K CB -0.613 31.879 32.500 -0.013 0.000 0.712 78 K HN 0.367 nan 8.250 nan 0.000 0.441 79 V N -0.204 119.663 119.914 -0.080 0.000 3.354 79 V HA 0.111 4.230 4.120 -0.002 0.000 0.258 79 V C 0.844 176.896 176.094 -0.071 0.000 1.159 79 V CA 0.098 62.319 62.300 -0.133 0.000 1.125 79 V CB -0.447 31.009 31.823 -0.612 0.000 0.774 79 V HN 0.388 nan 8.190 nan 0.000 0.464 80 E N 1.639 121.808 120.200 -0.052 0.000 2.216 80 E HA 0.424 4.773 4.350 -0.002 0.000 0.279 80 E C -0.543 176.051 176.600 -0.010 0.000 0.997 80 E CA -0.778 55.597 56.400 -0.042 0.000 0.817 80 E CB 1.295 30.942 29.700 -0.089 0.000 1.096 80 E HN 0.504 nan 8.360 nan 0.000 0.393 81 K N 4.408 124.796 120.400 -0.020 0.000 2.207 81 K HA 0.485 4.804 4.320 -0.002 0.000 0.255 81 K C -1.136 175.430 176.600 -0.057 0.000 0.941 81 K CA -0.583 55.696 56.287 -0.013 0.000 0.825 81 K CB 1.085 33.592 32.500 0.012 0.000 1.119 81 K HN 0.512 nan 8.250 nan 0.000 0.430 82 I N 2.536 123.071 120.570 -0.059 0.000 2.466 82 I HA 0.310 4.479 4.170 -0.002 0.000 0.289 82 I C -0.900 175.191 176.117 -0.043 0.000 1.026 82 I CA -0.676 60.568 61.300 -0.093 0.000 1.078 82 I CB 2.197 40.108 38.000 -0.148 0.000 1.249 82 I HN 0.573 nan 8.210 nan 0.000 0.429 83 S N 6.089 121.771 115.700 -0.031 0.000 2.569 83 S HA 0.635 5.104 4.470 -0.002 0.000 0.280 83 S C -0.464 174.125 174.600 -0.019 0.000 1.111 83 S CA -0.865 57.322 58.200 -0.021 0.000 0.887 83 S CB 2.414 65.606 63.200 -0.015 0.000 1.095 83 S HN 0.465 nan 8.310 nan 0.000 0.476 84 M N 1.764 121.350 119.600 -0.023 0.000 2.267 84 M HA 0.497 4.975 4.480 -0.002 0.000 0.303 84 M C -0.965 175.317 176.300 -0.030 0.000 1.164 84 M CA -0.447 54.839 55.300 -0.023 0.000 1.060 84 M CB 0.518 33.104 32.600 -0.024 0.000 1.455 84 M HN 0.458 nan 8.290 nan 0.000 0.483 85 L N 0.108 121.313 121.223 -0.030 0.000 2.334 85 L HA 0.311 4.650 4.340 -0.002 0.000 0.272 85 L C 0.213 177.049 176.870 -0.057 0.000 1.020 85 L CA -0.415 54.399 54.840 -0.044 0.000 0.812 85 L CB 1.509 43.552 42.059 -0.026 0.000 1.264 85 L HN 0.715 nan 8.230 nan 0.000 0.439 86 D N 0.425 120.775 120.400 -0.083 0.000 2.468 86 D HA 0.094 4.733 4.640 -0.002 0.000 0.243 86 D C -0.052 176.199 176.300 -0.081 0.000 0.994 86 D CA 1.028 54.979 54.000 -0.083 0.000 0.932 86 D CB 0.653 41.385 40.800 -0.114 0.000 1.078 86 D HN 0.385 nan 8.370 nan 0.000 0.473 87 K N -0.451 119.891 120.400 -0.096 0.000 2.477 87 K HA 0.567 4.886 4.320 -0.002 0.000 0.255 87 K C -1.267 175.257 176.600 -0.128 0.000 0.952 87 K CA -0.620 55.579 56.287 -0.147 0.000 0.826 87 K CB 2.853 35.240 32.500 -0.188 0.000 1.331 87 K HN -0.043 nan 8.250 nan 0.000 0.437 88 I N 2.562 122.991 120.570 -0.235 0.000 2.436 88 I HA 0.331 4.499 4.170 -0.002 0.000 0.289 88 I C -1.342 174.637 176.117 -0.230 0.000 1.010 88 I CA -0.780 60.466 61.300 -0.090 0.000 1.098 88 I CB 1.092 39.069 38.000 -0.038 0.000 1.266 88 I HN 0.481 nan 8.210 nan 0.000 0.434 89 Y N 6.595 127.034 120.300 0.232 0.000 2.328 89 Y HA 0.571 5.120 4.550 -0.002 0.000 0.333 89 Y C -0.094 176.031 175.900 0.375 0.000 0.958 89 Y CA -0.589 57.696 58.100 0.307 0.000 1.167 89 Y CB 1.305 39.957 38.460 0.320 0.000 1.151 89 Y HN 0.326 nan 8.280 nan 0.000 0.470 90 I N 3.173 123.966 120.570 0.371 0.000 2.493 90 I HA 0.202 4.371 4.170 -0.002 0.000 0.298 90 I C 0.026 176.220 176.117 0.128 0.000 0.998 90 I CA -1.046 60.368 61.300 0.189 0.000 1.137 90 I CB 1.102 39.150 38.000 0.081 0.000 1.310 90 I HN 0.584 nan 8.210 nan 0.000 0.445 91 H N 8.172 127.015 119.070 -0.378 0.000 2.964 91 H HA 0.079 4.634 4.556 -0.002 0.000 0.328 91 H C -1.727 173.503 175.328 -0.164 0.000 1.030 91 H CA -1.480 54.151 56.048 -0.695 0.000 1.445 91 H CB 1.284 30.460 29.762 -0.976 0.000 1.449 91 H HN 0.332 nan 8.280 nan 0.000 0.581 92 P HA -0.017 nan 4.420 nan 0.000 0.239 92 P C 0.193 177.635 177.300 0.237 0.000 1.184 92 P CA 0.770 64.004 63.100 0.223 0.000 0.760 92 P CB 0.325 32.133 31.700 0.179 0.000 0.884 93 R N -1.361 119.319 120.500 0.300 0.000 2.629 93 R HA 0.148 4.487 4.340 -0.002 0.000 0.408 93 R C -0.008 176.260 176.300 -0.052 0.000 1.057 93 R CA -0.698 55.433 56.100 0.051 0.000 1.119 93 R CB -0.083 30.211 30.300 -0.009 0.000 1.403 93 R HN 0.078 nan 8.270 nan 0.000 0.576 94 Y N 1.973 122.214 120.300 -0.098 0.000 2.610 94 Y HA 0.050 4.598 4.550 -0.002 0.000 0.332 94 Y C -0.233 175.636 175.900 -0.052 0.000 1.201 94 Y CA -0.430 57.618 58.100 -0.086 0.000 1.465 94 Y CB 0.368 38.839 38.460 0.018 0.000 1.283 94 Y HN -0.069 nan 8.280 nan 0.000 0.563 95 N N 7.760 126.218 118.700 -0.404 0.000 2.626 95 N HA 0.107 4.846 4.740 -0.002 0.000 0.249 95 N C -0.592 174.498 175.510 -0.699 0.000 1.021 95 N CA -0.823 51.892 53.050 -0.558 0.000 0.886 95 N CB 0.096 38.370 38.487 -0.354 0.000 1.149 95 N HN 0.801 nan 8.380 nan 0.000 0.517 96 W N 4.850 125.659 121.300 -0.818 0.000 3.285 96 W HA 0.191 4.849 4.660 -0.002 0.000 0.426 96 W C 0.866 177.188 176.519 -0.328 0.000 0.957 96 W CA -0.375 56.622 57.345 -0.580 0.000 1.932 96 W CB -0.735 28.449 29.460 -0.460 0.000 0.961 96 W HN 0.662 nan 8.180 nan 0.000 0.832 97 E N 2.740 122.681 120.200 -0.431 0.000 2.233 97 E HA -0.368 3.981 4.350 -0.002 0.000 0.210 97 E C 0.716 177.114 176.600 -0.336 0.000 1.046 97 E CA 2.499 58.701 56.400 -0.329 0.000 0.844 97 E CB -0.507 29.024 29.700 -0.282 0.000 0.741 97 E HN 0.431 nan 8.360 nan 0.000 0.465 98 N N -0.873 117.621 118.700 -0.344 0.000 2.036 98 N HA 0.055 4.794 4.740 -0.002 0.000 0.224 98 N C 0.072 175.376 175.510 -0.342 0.000 1.381 98 N CA 0.400 53.203 53.050 -0.411 0.000 0.746 98 N CB -0.412 37.902 38.487 -0.288 0.000 1.213 98 N HN 0.253 nan 8.380 nan 0.000 0.524 99 L N 0.150 121.232 121.223 -0.235 0.000 3.843 99 L HA -0.249 4.090 4.340 -0.002 0.000 0.411 99 L C -0.345 176.593 176.870 0.112 0.000 1.205 99 L CA 0.858 55.693 54.840 -0.008 0.000 0.945 99 L CB -1.765 40.346 42.059 0.087 0.000 1.929 99 L HN 0.297 nan 8.230 nan 0.000 0.934 100 D N 1.086 121.485 120.400 -0.002 0.000 2.400 100 D HA 0.158 4.797 4.640 -0.002 0.000 0.238 100 D C 0.944 177.265 176.300 0.033 0.000 1.157 100 D CA 0.357 54.366 54.000 0.016 0.000 0.889 100 D CB 0.459 41.223 40.800 -0.060 0.000 1.199 100 D HN 0.202 nan 8.370 nan 0.000 0.436 101 R N 1.015 121.500 120.500 -0.025 0.000 3.322 101 R HA -0.232 4.107 4.340 -0.002 0.000 0.253 101 R C -0.749 175.548 176.300 -0.005 0.000 0.987 101 R CA 0.641 56.655 56.100 -0.143 0.000 0.666 101 R CB -1.560 28.421 30.300 -0.532 0.000 1.072 101 R HN 0.411 nan 8.270 nan 0.000 0.447 102 D N 1.252 121.720 120.400 0.113 0.000 2.551 102 D HA 0.304 4.942 4.640 -0.002 0.000 0.223 102 D C -0.303 176.000 176.300 0.006 0.000 1.144 102 D CA 0.011 54.079 54.000 0.113 0.000 1.025 102 D CB 0.200 41.172 40.800 0.286 0.000 1.085 102 D HN 0.381 nan 8.370 nan 0.000 0.506 103 I N 1.124 121.636 120.570 -0.097 0.000 2.656 103 I HA 0.670 4.839 4.170 -0.002 0.000 0.292 103 I C -1.734 174.353 176.117 -0.050 0.000 1.144 103 I CA -0.640 60.644 61.300 -0.026 0.000 1.038 103 I CB 1.679 39.710 38.000 0.051 0.000 1.244 103 I HN 0.263 nan 8.210 nan 0.000 0.420 104 A N 7.496 130.372 122.820 0.094 0.000 2.475 104 A HA 0.832 5.150 4.320 -0.002 0.000 0.301 104 A C -1.958 175.831 177.584 0.342 0.000 1.059 104 A CA -0.567 51.593 52.037 0.206 0.000 0.710 104 A CB 1.799 20.845 19.000 0.076 0.000 1.288 104 A HN 0.667 nan 8.150 nan 0.000 0.408 105 L N 1.652 123.163 121.223 0.480 0.000 2.341 105 L HA 0.522 4.861 4.340 -0.002 0.000 0.278 105 L C -1.420 175.776 176.870 0.544 0.000 1.005 105 L CA -0.801 54.339 54.840 0.500 0.000 0.818 105 L CB 1.776 44.094 42.059 0.432 0.000 1.259 105 L HN 0.539 nan 8.230 nan 0.000 0.418 106 L N 4.062 125.549 121.223 0.439 0.000 2.305 106 L HA 0.417 4.756 4.340 -0.002 0.000 0.284 106 L C -0.109 176.828 176.870 0.112 0.000 1.013 106 L CA -0.318 54.679 54.840 0.262 0.000 0.819 106 L CB 1.494 43.645 42.059 0.154 0.000 1.227 106 L HN 0.396 nan 8.230 nan 0.000 0.417 107 K N 3.768 124.091 120.400 -0.128 0.000 2.227 107 K HA 0.562 4.881 4.320 -0.002 0.000 0.280 107 K C -0.738 175.651 176.600 -0.351 0.000 1.041 107 K CA -0.438 55.445 56.287 -0.673 0.000 0.905 107 K CB 0.673 32.696 32.500 -0.796 0.000 1.068 107 K HN 0.527 nan 8.250 nan 0.000 0.470 108 L N 4.676 125.691 121.223 -0.346 0.000 2.417 108 L HA 0.130 4.469 4.340 -0.002 0.000 0.268 108 L C 1.731 178.501 176.870 -0.165 0.000 1.158 108 L CA -0.275 54.459 54.840 -0.177 0.000 0.819 108 L CB 0.844 42.833 42.059 -0.118 0.000 1.112 108 L HN 0.832 nan 8.230 nan 0.000 0.458 109 K N 1.358 121.697 120.400 -0.102 0.000 2.020 109 K HA -0.095 4.224 4.320 -0.002 0.000 0.212 109 K C 0.762 177.317 176.600 -0.076 0.000 1.050 109 K CA 1.592 57.831 56.287 -0.080 0.000 0.929 109 K CB 0.210 32.679 32.500 -0.052 0.000 0.714 109 K HN 0.496 nan 8.250 nan 0.000 0.443 110 R N 0.088 120.550 120.500 -0.063 0.000 2.795 110 R HA 0.315 4.654 4.340 -0.002 0.000 0.275 110 R C -2.638 173.633 176.300 -0.048 0.000 0.981 110 R CA -2.092 53.979 56.100 -0.048 0.000 0.917 110 R CB 1.984 32.267 30.300 -0.029 0.000 1.202 110 R HN -0.068 nan 8.270 nan 0.000 0.469 111 P HA 0.089 nan 4.420 nan 0.000 0.271 111 P C -0.674 176.621 177.300 -0.008 0.000 1.233 111 P CA -0.027 63.059 63.100 -0.023 0.000 0.789 111 P CB 0.462 32.158 31.700 -0.007 0.000 0.951 112 I N -2.950 117.623 120.570 0.004 0.000 2.982 112 I HA 0.542 4.711 4.170 -0.002 0.000 0.312 112 I C -0.158 175.971 176.117 0.021 0.000 1.041 112 I CA -1.057 60.251 61.300 0.014 0.000 1.053 112 I CB 1.945 39.959 38.000 0.022 0.000 1.248 112 I HN 0.150 nan 8.210 nan 0.000 0.471 113 E N 3.642 123.859 120.200 0.027 0.000 2.081 113 E HA 0.385 4.734 4.350 -0.002 0.000 0.281 113 E C -0.796 175.831 176.600 0.045 0.000 0.986 113 E CA -0.665 55.754 56.400 0.033 0.000 0.796 113 E CB 1.138 30.857 29.700 0.033 0.000 1.085 113 E HN 0.543 nan 8.360 nan 0.000 0.398 114 L N 2.758 124.007 121.223 0.043 0.000 2.479 114 L HA 0.089 4.428 4.340 -0.002 0.000 0.270 114 L C 0.839 177.757 176.870 0.080 0.000 1.236 114 L CA 0.330 55.206 54.840 0.060 0.000 0.823 114 L CB 0.471 42.554 42.059 0.039 0.000 1.098 114 L HN 0.676 nan 8.230 nan 0.000 0.500 115 S N -1.305 114.455 115.700 0.100 0.000 3.003 115 S HA 0.239 4.708 4.470 -0.002 0.000 0.313 115 S C 0.016 174.622 174.600 0.010 0.000 1.230 115 S CA -0.722 57.522 58.200 0.073 0.000 0.977 115 S CB 0.951 64.221 63.200 0.117 0.000 1.340 115 S HN 0.509 nan 8.310 nan 0.000 0.608 116 D N -0.004 120.310 120.400 -0.144 0.000 2.277 116 D HA 0.164 4.802 4.640 -0.002 0.000 0.208 116 D C 0.762 176.770 176.300 -0.485 0.000 0.962 116 D CA 1.224 54.986 54.000 -0.396 0.000 0.865 116 D CB -0.228 40.140 40.800 -0.720 0.000 0.939 116 D HN 0.548 nan 8.370 nan 0.000 0.510 117 Y N -0.472 119.798 120.300 -0.050 0.000 2.444 117 Y HA 0.372 4.921 4.550 -0.002 0.000 0.249 117 Y C 0.579 176.430 175.900 -0.082 0.000 1.134 117 Y CA -0.140 57.887 58.100 -0.121 0.000 1.261 117 Y CB 0.810 39.190 38.460 -0.133 0.000 1.143 117 Y HN -0.207 nan 8.280 nan 0.000 0.523 118 I N 0.309 120.952 120.570 0.121 0.000 2.468 118 I HA 0.338 4.507 4.170 -0.002 0.000 0.284 118 I C -1.264 174.961 176.117 0.179 0.000 1.038 118 I CA -0.518 60.858 61.300 0.127 0.000 1.083 118 I CB 1.561 39.627 38.000 0.111 0.000 1.223 118 I HN 0.039 nan 8.210 nan 0.000 0.443 119 H N 7.205 126.344 119.070 0.117 0.000 3.123 119 H HA 0.401 4.956 4.556 -0.002 0.000 0.346 119 H C -2.968 172.549 175.328 0.314 0.000 1.138 119 H CA -1.004 55.147 56.048 0.172 0.000 1.273 119 H CB 3.051 32.901 29.762 0.145 0.000 1.926 119 H HN 0.209 nan 8.280 nan 0.000 0.524 120 P HA 0.141 nan 4.420 nan 0.000 0.277 120 P C -0.659 176.778 177.300 0.228 0.000 1.240 120 P CA -0.362 62.851 63.100 0.188 0.000 0.798 120 P CB 2.030 33.747 31.700 0.027 0.000 0.979 121 V N 2.094 122.002 119.914 -0.010 0.000 3.109 121 V HA 0.345 4.464 4.120 -0.002 0.000 0.317 121 V C -0.271 175.653 176.094 -0.283 0.000 1.074 121 V CA -0.458 61.545 62.300 -0.495 0.000 1.033 121 V CB 1.474 32.575 31.823 -1.203 0.000 1.111 121 V HN 0.694 nan 8.190 nan 0.000 0.458 122 C N 4.033 123.105 119.300 -0.380 0.000 2.366 122 C HA 0.601 5.060 4.460 -0.002 0.000 0.345 122 C C -0.119 174.805 174.990 -0.109 0.000 1.209 122 C CA -0.940 57.897 59.018 -0.302 0.000 2.050 122 C CB 0.583 27.931 27.740 -0.654 0.000 2.359 122 C HN 0.653 nan 8.230 nan 0.000 0.527 123 L N 4.565 125.809 121.223 0.035 0.000 2.421 123 L HA 0.542 4.881 4.340 -0.002 0.000 0.263 123 L C -1.694 175.381 176.870 0.341 0.000 1.122 123 L CA -1.678 53.261 54.840 0.164 0.000 0.804 123 L CB 0.292 42.425 42.059 0.124 0.000 1.150 123 L HN 0.498 nan 8.230 nan 0.000 0.457 124 P HA 0.266 nan 4.420 nan 0.000 0.281 124 P C -1.587 175.848 177.300 0.224 0.000 1.249 124 P CA -0.494 62.758 63.100 0.254 0.000 0.810 124 P CB 1.271 33.038 31.700 0.112 0.000 1.008 125 D N -0.586 119.824 120.400 0.017 0.000 2.449 125 D HA 0.240 4.878 4.640 -0.002 0.000 0.250 125 D C 1.264 177.421 176.300 -0.238 0.000 1.050 125 D CA -0.938 53.100 54.000 0.063 0.000 1.024 125 D CB 1.037 41.864 40.800 0.046 0.000 1.218 125 D HN 0.198 nan 8.370 nan 0.000 0.566 126 K N -0.513 119.847 120.400 -0.068 0.000 2.044 126 K HA -0.253 4.066 4.320 -0.002 0.000 0.210 126 K C 1.889 178.307 176.600 -0.303 0.000 1.049 126 K CA 1.780 57.951 56.287 -0.192 0.000 0.927 126 K CB -0.095 32.460 32.500 0.091 0.000 0.713 126 K HN 0.613 nan 8.250 nan 0.000 0.443 127 Q N -0.138 119.547 119.800 -0.191 0.000 2.172 127 Q HA -0.044 4.295 4.340 -0.002 0.000 0.200 127 Q C 0.159 176.011 176.000 -0.246 0.000 0.964 127 Q CA 0.931 56.628 55.803 -0.176 0.000 0.855 127 Q CB -0.770 27.905 28.738 -0.106 0.000 0.918 127 Q HN 0.075 nan 8.270 nan 0.000 0.444 128 T N 2.917 117.267 114.554 -0.340 0.000 2.799 128 T HA 0.290 4.639 4.350 -0.002 0.000 0.296 128 T C 0.548 174.990 174.700 -0.430 0.000 0.947 128 T CA -0.023 61.813 62.100 -0.439 0.000 1.141 128 T CB 0.759 69.184 68.868 -0.738 0.000 0.891 128 T HN 0.299 nan 8.240 nan 0.000 0.533 129 L N 2.127 123.308 121.223 -0.069 0.000 2.346 129 L HA -0.148 4.191 4.340 -0.002 0.000 0.468 129 L C 0.664 177.311 176.870 -0.373 0.000 0.714 129 L CA 1.044 55.858 54.840 -0.043 0.000 3.079 129 L CB -1.311 40.701 42.059 -0.079 0.000 0.758 129 L HN 0.659 nan 8.230 nan 0.000 0.731 130 L N 2.481 123.299 121.223 -0.676 0.000 2.384 130 L HA 0.202 4.541 4.340 -0.002 0.000 0.258 130 L C -0.095 176.097 176.870 -1.131 0.000 1.266 130 L CA 0.099 54.477 54.840 -0.769 0.000 1.162 130 L CB -0.399 41.311 42.059 -0.581 0.000 1.375 130 L HN 0.174 nan 8.230 nan 0.000 0.420 131 H N 1.660 120.293 119.070 -0.728 0.000 2.609 131 H HA 0.377 4.932 4.556 -0.001 0.000 0.344 131 H C 0.016 175.039 175.328 -0.508 0.000 1.040 131 H CA -0.993 54.579 56.048 -0.795 0.000 1.216 131 H CB 1.727 30.658 29.762 -1.384 0.000 1.529 131 H HN 0.456 nan 8.280 nan 0.000 0.519 132 A N 1.643 124.344 122.820 -0.197 0.000 2.591 132 A HA 0.320 4.639 4.320 -0.002 0.000 0.244 132 A C 1.491 179.094 177.584 0.031 0.000 1.031 132 A CA 1.345 53.329 52.037 -0.088 0.000 0.767 132 A CB -0.588 18.368 19.000 -0.073 0.000 0.942 132 A HN 1.162 nan 8.150 nan 0.000 0.514 133 G N 1.416 110.268 108.800 0.086 0.000 2.254 133 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.225 133 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.225 133 G C 0.044 175.120 174.900 0.294 0.000 1.003 133 G CA 0.070 45.273 45.100 0.171 0.000 0.622 133 G HN 0.706 nan 8.290 nan 0.000 0.507 134 F N 2.293 122.238 119.950 -0.008 0.000 2.429 134 F HA 0.572 5.098 4.527 -0.002 0.000 0.348 134 F C 1.099 176.892 175.800 -0.011 0.000 1.109 134 F CA -0.616 57.379 58.000 -0.009 0.000 1.232 134 F CB 0.910 39.904 39.000 -0.012 0.000 1.157 134 F HN -0.045 nan 8.300 nan 0.000 0.564 135 K N 1.367 121.833 120.400 0.110 0.000 2.138 135 K HA 0.646 4.965 4.320 -0.002 0.000 0.263 135 K C 0.320 176.924 176.600 0.007 0.000 0.965 135 K CA -0.626 55.694 56.287 0.054 0.000 0.868 135 K CB 1.733 34.237 32.500 0.007 0.000 1.083 135 K HN 0.810 nan 8.250 nan 0.000 0.443 136 G N 1.122 109.861 108.800 -0.102 0.000 2.820 136 G HA2 0.562 4.521 3.960 -0.002 0.000 0.291 136 G HA3 0.562 4.521 3.960 -0.002 0.000 0.291 136 G C -1.259 173.248 174.900 -0.655 0.000 1.323 136 G CA -0.593 44.137 45.100 -0.618 0.000 1.055 136 G HN 0.552 nan 8.290 nan 0.000 0.520 137 R N -0.866 119.162 120.500 -0.787 0.000 2.564 137 R HA 0.574 4.913 4.340 -0.002 0.000 0.284 137 R C -1.872 174.236 176.300 -0.320 0.000 1.031 137 R CA -0.462 55.413 56.100 -0.375 0.000 0.904 137 R CB 2.171 32.395 30.300 -0.126 0.000 1.199 137 R HN 0.365 nan 8.270 nan 0.000 0.443 138 V N 2.964 122.799 119.914 -0.132 0.000 2.581 138 V HA 0.589 4.708 4.120 -0.002 0.000 0.303 138 V C -0.130 175.961 176.094 -0.005 0.000 1.041 138 V CA -0.576 61.744 62.300 0.033 0.000 0.907 138 V CB 1.865 33.802 31.823 0.190 0.000 0.994 138 V HN 0.999 nan 8.190 nan 0.000 0.442 139 T N 0.196 114.755 114.554 0.008 0.000 2.896 139 T HA 0.964 5.313 4.350 -0.002 0.000 0.297 139 T C -0.208 174.458 174.700 -0.056 0.000 1.108 139 T CA -0.368 61.677 62.100 -0.092 0.000 1.004 139 T CB 2.143 70.913 68.868 -0.162 0.000 1.159 139 T HN 1.547 nan 8.240 nan 0.000 0.499 140 G N -0.516 108.183 108.800 -0.168 0.000 2.328 140 G HA2 0.355 4.314 3.960 -0.002 0.000 0.299 140 G HA3 0.355 4.314 3.960 -0.002 0.000 0.299 140 G C -1.160 173.663 174.900 -0.128 0.000 1.435 140 G CA -0.820 44.241 45.100 -0.065 0.000 0.865 140 G HN 0.670 nan 8.290 nan 0.000 0.601 141 W N 1.118 122.420 121.300 0.004 0.000 3.132 141 W HA 0.334 4.993 4.660 -0.001 0.000 0.364 141 W C 1.278 177.796 176.519 -0.002 0.000 1.129 141 W CA 0.172 57.517 57.345 -0.001 0.000 1.815 141 W CB 0.864 30.319 29.460 -0.008 0.000 1.099 141 W HN 0.870 nan 8.180 nan 0.000 0.605 142 G N 1.185 110.099 108.800 0.190 0.000 2.647 142 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.271 142 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.271 142 G C 0.053 175.015 174.900 0.103 0.000 1.300 142 G CA -0.491 44.685 45.100 0.126 0.000 0.997 142 G HN 0.103 nan 8.290 nan 0.000 0.533 143 N N -0.865 117.885 118.700 0.083 0.000 2.454 143 N HA 0.088 4.826 4.740 -0.002 0.000 0.254 143 N C 1.098 176.647 175.510 0.065 0.000 1.228 143 N CA -0.143 52.950 53.050 0.073 0.000 0.900 143 N CB 0.988 39.515 38.487 0.066 0.000 1.089 143 N HN 0.381 nan 8.380 nan 0.000 0.449 144 R N 1.350 121.885 120.500 0.059 0.000 2.320 144 R HA 0.125 4.464 4.340 -0.002 0.000 0.211 144 R C 0.265 176.593 176.300 0.047 0.000 0.931 144 R CA 0.373 56.502 56.100 0.048 0.000 1.071 144 R CB 0.084 30.409 30.300 0.041 0.000 1.025 144 R HN 0.493 nan 8.270 nan 0.000 0.495 145 R N 0.004 120.536 120.500 0.053 0.000 2.664 145 R HA 0.023 4.362 4.340 -0.002 0.000 0.260 145 R C -0.309 176.028 176.300 0.062 0.000 1.062 145 R CA -0.357 55.776 56.100 0.054 0.000 0.902 145 R CB 1.266 31.596 30.300 0.050 0.000 1.258 145 R HN -0.022 nan 8.270 nan 0.000 0.465 146 E N 1.325 121.564 120.200 0.065 0.000 2.002 146 E HA -0.016 4.333 4.350 -0.002 0.000 0.196 146 E C -0.575 176.076 176.600 0.084 0.000 0.974 146 E CA 2.073 58.515 56.400 0.070 0.000 0.853 146 E CB -0.023 29.719 29.700 0.070 0.000 0.808 146 E HN 0.873 nan 8.360 nan 0.000 0.492 147 T N -3.537 111.080 114.554 0.106 0.000 0.541 147 T HA -0.246 4.103 4.350 -0.002 0.000 0.774 147 T C -0.037 174.785 174.700 0.203 0.000 0.992 147 T CA 0.726 62.921 62.100 0.159 0.000 4.077 147 T CB -1.410 67.544 68.868 0.143 0.000 2.303 147 T HN 0.580 nan 8.240 nan 0.000 0.398 148 W N 1.691 123.001 121.300 0.017 0.000 2.518 148 W HA 0.181 4.839 4.660 -0.002 0.000 0.273 148 W C 2.054 178.581 176.519 0.014 0.000 1.247 148 W CA 1.654 59.007 57.345 0.014 0.000 1.288 148 W CB -0.090 29.377 29.460 0.013 0.000 1.107 148 W HN 1.225 nan 8.180 nan 0.000 0.586 149 E N -0.742 119.478 120.200 0.034 0.000 3.296 149 E HA -0.441 3.908 4.350 -0.002 0.000 0.422 149 E C 0.685 177.312 176.600 0.046 0.000 1.557 149 E CA 3.217 59.640 56.400 0.037 0.000 1.302 149 E CB -1.454 28.265 29.700 0.032 0.000 1.497 149 E HN 0.382 nan 8.360 nan 0.000 0.467 150 V N -0.341 119.601 119.914 0.047 0.000 5.529 150 V HA -0.203 3.916 4.120 -0.002 0.000 0.168 150 V C -0.140 175.993 176.094 0.064 0.000 0.728 150 V CA 2.489 64.822 62.300 0.055 0.000 0.548 150 V CB -1.502 30.354 31.823 0.055 0.000 0.171 150 V HN 0.524 nan 8.190 nan 0.000 0.394 151 Q N 1.116 120.960 119.800 0.073 0.000 3.405 151 Q HA 0.394 4.733 4.340 -0.002 0.000 0.184 151 Q C -2.723 173.345 176.000 0.115 0.000 0.784 151 Q CA -0.663 55.197 55.803 0.095 0.000 0.963 151 Q CB 1.790 30.576 28.738 0.079 0.000 1.539 151 Q HN 0.550 nan 8.270 nan 0.000 0.486 152 P HA 0.032 nan 4.420 nan 0.000 0.267 152 P C 0.139 177.568 177.300 0.216 0.000 1.200 152 P CA 0.032 63.215 63.100 0.139 0.000 0.772 152 P CB 1.000 32.757 31.700 0.094 0.000 0.855 153 S N -0.488 115.311 115.700 0.165 0.000 2.517 153 S HA 0.195 4.664 4.470 -0.002 0.000 0.214 153 S C 0.599 175.349 174.600 0.249 0.000 0.991 153 S CA -0.088 58.222 58.200 0.184 0.000 0.906 153 S CB -0.137 63.129 63.200 0.111 0.000 0.789 153 S HN 0.267 nan 8.310 nan 0.000 0.513 154 V N 1.636 121.663 119.914 0.188 0.000 3.001 154 V HA 0.508 4.627 4.120 -0.002 0.000 0.314 154 V C -0.291 175.705 176.094 -0.164 0.000 1.099 154 V CA -1.361 61.007 62.300 0.113 0.000 0.989 154 V CB 1.741 33.574 31.823 0.017 0.000 1.040 154 V HN 0.333 nan 8.190 nan 0.000 0.434 155 L N 2.696 123.624 121.223 -0.492 0.000 2.485 155 L HA 0.252 4.591 4.340 -0.002 0.000 0.275 155 L C 0.050 176.562 176.870 -0.597 0.000 1.207 155 L CA 0.959 55.123 54.840 -1.127 0.000 0.855 155 L CB 0.267 41.614 42.059 -1.187 0.000 1.114 155 L HN 0.672 nan 8.230 nan 0.000 0.485 156 Q N 3.897 123.388 119.800 -0.515 0.000 2.266 156 Q HA 0.633 4.972 4.340 -0.002 0.000 0.261 156 Q C -1.122 174.730 176.000 -0.248 0.000 0.985 156 Q CA -0.622 55.015 55.803 -0.278 0.000 0.873 156 Q CB 2.107 30.750 28.738 -0.158 0.000 1.306 156 Q HN 0.565 nan 8.270 nan 0.000 0.447 157 V N -0.504 119.305 119.914 -0.176 0.000 2.656 157 V HA 0.832 4.951 4.120 -0.002 0.000 0.307 157 V C -0.427 175.629 176.094 -0.064 0.000 1.051 157 V CA -0.944 61.274 62.300 -0.137 0.000 0.893 157 V CB 2.038 33.775 31.823 -0.145 0.000 0.999 157 V HN 0.462 nan 8.190 nan 0.000 0.426 158 V N 2.866 122.760 119.914 -0.034 0.000 2.851 158 V HA 0.573 4.692 4.120 -0.002 0.000 0.307 158 V C -1.376 174.722 176.094 0.007 0.000 1.129 158 V CA -0.417 61.892 62.300 0.016 0.000 0.932 158 V CB 2.494 34.352 31.823 0.057 0.000 1.024 158 V HN 1.018 nan 8.190 nan 0.000 0.426 159 N N 6.196 124.914 118.700 0.030 0.000 2.421 159 N HA 0.694 5.432 4.740 -0.002 0.000 0.285 159 N C -1.197 174.329 175.510 0.026 0.000 1.027 159 N CA -0.244 52.804 53.050 -0.002 0.000 0.918 159 N CB 2.185 40.685 38.487 0.022 0.000 1.152 159 N HN 0.546 nan 8.380 nan 0.000 0.485 160 L N 2.373 123.581 121.223 -0.025 0.000 2.388 160 L HA 0.565 4.904 4.340 -0.002 0.000 0.264 160 L C -2.391 174.442 176.870 -0.062 0.000 0.998 160 L CA -1.950 52.839 54.840 -0.085 0.000 0.817 160 L CB 3.045 45.132 42.059 0.047 0.000 1.338 160 L HN 0.241 nan 8.230 nan 0.000 0.414 161 P HA 0.230 nan 4.420 nan 0.000 0.282 161 P C -0.870 176.420 177.300 -0.017 0.000 1.249 161 P CA -0.440 62.609 63.100 -0.084 0.000 0.806 161 P CB 1.221 32.833 31.700 -0.148 0.000 0.984 162 L N 2.137 123.373 121.223 0.021 0.000 2.367 162 L HA 0.202 4.541 4.340 -0.002 0.000 0.275 162 L C 0.345 177.163 176.870 -0.087 0.000 1.129 162 L CA -0.460 54.342 54.840 -0.064 0.000 0.839 162 L CB 0.713 42.692 42.059 -0.132 0.000 1.133 162 L HN 0.126 nan 8.230 nan 0.000 0.453 163 V N 3.123 122.956 119.914 -0.134 0.000 2.532 163 V HA 0.196 4.315 4.120 -0.002 0.000 0.295 163 V C 0.092 176.084 176.094 -0.170 0.000 1.041 163 V CA -1.007 61.185 62.300 -0.180 0.000 0.926 163 V CB 1.678 33.285 31.823 -0.359 0.000 0.992 163 V HN 0.729 nan 8.190 nan 0.000 0.457 164 E N 4.435 124.553 120.200 -0.137 0.000 2.413 164 E HA -0.005 4.344 4.350 -0.002 0.000 0.263 164 E C 0.923 177.463 176.600 -0.099 0.000 1.015 164 E CA -0.321 56.018 56.400 -0.102 0.000 0.916 164 E CB 1.058 30.717 29.700 -0.069 0.000 0.947 164 E HN 0.604 nan 8.360 nan 0.000 0.440 165 R N 2.705 123.172 120.500 -0.055 0.000 2.113 165 R HA -0.162 4.177 4.340 -0.002 0.000 0.244 165 R C -0.786 175.508 176.300 -0.010 0.000 1.142 165 R CA 2.196 58.287 56.100 -0.015 0.000 0.953 165 R CB -1.173 29.137 30.300 0.017 0.000 0.860 165 R HN 0.405 nan 8.270 nan 0.000 0.438 166 P HA -0.110 nan 4.420 nan 0.000 0.217 166 P C 1.236 178.527 177.300 -0.015 0.000 1.150 166 P CA 1.001 64.099 63.100 -0.003 0.000 0.832 166 P CB 0.049 31.746 31.700 -0.005 0.000 0.787 167 V N -0.719 119.158 119.914 -0.062 0.000 2.427 167 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 167 V C 2.525 178.531 176.094 -0.147 0.000 1.051 167 V CA 1.837 64.074 62.300 -0.105 0.000 1.048 167 V CB -1.424 30.286 31.823 -0.187 0.000 0.666 167 V HN 0.200 nan 8.190 nan 0.000 0.456 168 c N -0.060 118.437 118.600 -0.172 0.000 2.432 168 c HA -0.151 4.418 4.570 -0.002 0.000 0.277 168 c C 2.744 176.933 174.090 0.166 0.000 1.249 168 c CA 0.868 57.160 56.329 -0.062 0.000 1.725 168 c CB -0.989 41.505 42.510 -0.026 0.000 2.028 168 c HN 0.526 nan 8.230 nan 0.000 0.477 169 K N 1.211 121.680 120.400 0.116 0.000 2.097 169 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 169 K C 2.053 178.719 176.600 0.109 0.000 1.049 169 K CA 1.658 58.017 56.287 0.120 0.000 0.933 169 K CB -0.318 32.228 32.500 0.076 0.000 0.717 169 K HN 0.500 nan 8.250 nan 0.000 0.442 170 A N 1.315 124.189 122.820 0.089 0.000 2.208 170 A HA -0.043 4.275 4.320 -0.002 0.000 0.209 170 A C 1.951 179.613 177.584 0.129 0.000 1.161 170 A CA 1.015 53.105 52.037 0.089 0.000 0.782 170 A CB -0.272 18.767 19.000 0.065 0.000 0.816 170 A HN 0.328 nan 8.150 nan 0.000 0.477 171 S N -1.762 114.050 115.700 0.188 0.000 2.527 171 S HA 0.146 4.615 4.470 -0.002 0.000 0.222 171 S C 0.695 175.435 174.600 0.235 0.000 0.985 171 S CA 0.762 59.121 58.200 0.265 0.000 0.921 171 S CB -0.265 63.210 63.200 0.459 0.000 0.772 171 S HN 0.481 nan 8.310 nan 0.000 0.529 172 T N 1.115 115.787 114.554 0.196 0.000 2.843 172 T HA 0.429 4.778 4.350 -0.002 0.000 0.302 172 T C -0.147 174.609 174.700 0.093 0.000 1.232 172 T CA -0.989 61.206 62.100 0.160 0.000 1.009 172 T CB 1.452 70.449 68.868 0.216 0.000 1.254 172 T HN 0.264 nan 8.240 nan 0.000 0.504 173 R N 2.070 122.602 120.500 0.053 0.000 2.359 173 R HA 0.348 4.687 4.340 -0.002 0.000 0.231 173 R C 0.167 176.452 176.300 -0.025 0.000 0.913 173 R CA -0.198 55.910 56.100 0.014 0.000 1.075 173 R CB -0.426 29.876 30.300 0.004 0.000 1.087 173 R HN 0.463 nan 8.270 nan 0.000 0.515 174 I N 2.383 122.932 120.570 -0.036 0.000 2.428 174 I HA 0.167 4.336 4.170 -0.002 0.000 0.289 174 I C 0.613 176.690 176.117 -0.068 0.000 1.019 174 I CA -0.843 60.392 61.300 -0.109 0.000 1.351 174 I CB 1.227 39.086 38.000 -0.235 0.000 1.412 174 I HN 0.036 nan 8.210 nan 0.000 0.513 175 R N 6.071 126.519 120.500 -0.087 0.000 2.399 175 R HA 0.218 4.557 4.340 -0.002 0.000 0.324 175 R C -0.914 175.367 176.300 -0.032 0.000 1.030 175 R CA -0.396 55.673 56.100 -0.052 0.000 0.984 175 R CB 0.138 30.398 30.300 -0.067 0.000 0.961 175 R HN 0.426 nan 8.270 nan 0.000 0.433 176 I N 4.079 124.657 120.570 0.015 0.000 2.428 176 I HA 0.116 4.284 4.170 -0.002 0.000 0.289 176 I C 0.766 176.922 176.117 0.064 0.000 1.019 176 I CA 0.332 61.669 61.300 0.062 0.000 1.351 176 I CB 1.781 39.853 38.000 0.120 0.000 1.412 176 I HN 0.698 nan 8.210 nan 0.000 0.513 177 T N 0.262 114.861 114.554 0.076 0.000 2.949 177 T HA 0.333 4.681 4.350 -0.002 0.000 0.287 177 T C 0.623 175.377 174.700 0.089 0.000 1.034 177 T CA -0.732 61.401 62.100 0.056 0.000 1.018 177 T CB 1.131 70.013 68.868 0.023 0.000 1.135 177 T HN 0.463 nan 8.240 nan 0.000 0.532 178 D N 0.539 120.976 120.400 0.062 0.000 2.384 178 D HA -0.052 4.586 4.640 -0.002 0.000 0.222 178 D C 0.867 177.218 176.300 0.085 0.000 0.976 178 D CA 0.627 54.670 54.000 0.073 0.000 0.915 178 D CB -0.090 40.723 40.800 0.021 0.000 0.896 178 D HN 0.451 nan 8.370 nan 0.000 0.523 179 N N 0.242 118.992 118.700 0.083 0.000 2.313 179 N HA 0.068 4.806 4.740 -0.002 0.000 0.207 179 N C 0.106 175.734 175.510 0.196 0.000 1.141 179 N CA 0.185 53.295 53.050 0.101 0.000 0.830 179 N CB 0.369 38.877 38.487 0.035 0.000 1.008 179 N HN 0.363 nan 8.380 nan 0.000 0.481 180 M N -0.451 119.290 119.600 0.234 0.000 2.421 180 M HA 0.504 4.983 4.480 -0.002 0.000 0.287 180 M C -1.311 175.146 176.300 0.261 0.000 1.183 180 M CA -1.171 54.249 55.300 0.199 0.000 0.916 180 M CB 2.139 34.862 32.600 0.206 0.000 1.701 180 M HN -0.128 nan 8.290 nan 0.000 0.470 181 F N 0.587 120.593 119.950 0.095 0.000 2.593 181 F HA 0.964 5.490 4.527 -0.002 0.000 0.320 181 F C -0.727 174.938 175.800 -0.224 0.000 1.060 181 F CA -1.308 56.656 58.000 -0.060 0.000 0.940 181 F CB 1.042 39.932 39.000 -0.183 0.000 1.268 181 F HN 0.990 nan 8.300 nan 0.000 0.475 182 c N 1.718 120.213 118.600 -0.175 0.000 2.562 182 c HA 1.017 5.586 4.570 -0.002 0.000 0.332 182 c C -0.434 173.552 174.090 -0.173 0.000 1.201 182 c CA -0.146 55.859 56.329 -0.541 0.000 1.803 182 c CB 0.614 42.361 42.510 -1.272 0.000 2.328 182 c HN 1.446 nan 8.230 nan 0.000 0.500 183 A N 1.587 124.358 122.820 -0.082 0.000 2.486 183 A HA 0.737 5.056 4.320 -0.002 0.000 0.300 183 A C -1.381 176.275 177.584 0.120 0.000 1.048 183 A CA -0.479 51.549 52.037 -0.015 0.000 0.696 183 A CB 0.615 19.538 19.000 -0.129 0.000 1.278 183 A HN 0.892 nan 8.150 nan 0.000 0.405 184 Y N 1.062 121.447 120.300 0.142 0.000 2.379 184 Y HA 0.214 4.762 4.550 -0.002 0.000 0.337 184 Y C 1.528 177.509 175.900 0.135 0.000 1.238 184 Y CA 0.433 58.610 58.100 0.129 0.000 1.405 184 Y CB 0.938 39.438 38.460 0.066 0.000 1.310 184 Y HN 0.738 nan 8.280 nan 0.000 0.569 185 K N 1.176 121.787 120.400 0.351 0.000 2.400 185 K HA 0.037 4.355 4.320 -0.002 0.000 0.194 185 K C -0.001 176.694 176.600 0.159 0.000 1.033 185 K CA 0.085 56.535 56.287 0.272 0.000 1.021 185 K CB 0.058 32.711 32.500 0.254 0.000 0.808 185 K HN 0.592 nan 8.250 nan 0.000 0.505 186 K N 1.001 121.199 120.400 -0.337 0.000 2.239 186 K HA -0.265 4.054 4.320 -0.002 0.000 0.548 186 K C -0.233 176.119 176.600 -0.413 0.000 2.173 186 K CA 1.180 57.136 56.287 -0.551 0.000 1.637 186 K CB -0.110 31.700 32.500 -1.150 0.000 1.787 186 K HN 0.221 nan 8.250 nan 0.000 0.739 187 R N -0.610 119.764 120.500 -0.210 0.000 2.987 187 R HA 0.785 5.124 4.340 -0.002 0.000 0.248 187 R C -0.375 176.033 176.300 0.181 0.000 1.264 187 R CA -0.745 55.383 56.100 0.048 0.000 1.026 187 R CB 2.174 32.484 30.300 0.017 0.000 1.286 187 R HN 0.869 nan 8.270 nan 0.000 0.483 188 G N 0.798 109.700 108.800 0.170 0.000 2.351 188 G HA2 0.279 4.238 3.960 -0.002 0.000 0.472 188 G HA3 0.279 4.238 3.960 -0.002 0.000 0.472 188 G C -2.047 172.942 174.900 0.149 0.000 1.570 188 G CA -0.631 44.567 45.100 0.163 0.000 0.921 188 G HN 0.580 nan 8.290 nan 0.000 0.674 189 D N -0.555 119.917 120.400 0.121 0.000 2.742 189 D HA 0.724 5.363 4.640 -0.002 0.000 0.262 189 D C 0.249 176.619 176.300 0.117 0.000 1.240 189 D CA 0.636 54.708 54.000 0.121 0.000 0.752 189 D CB 1.553 42.401 40.800 0.081 0.000 1.290 189 D HN 1.218 nan 8.370 nan 0.000 0.420 190 A N 0.184 123.081 122.820 0.129 0.000 2.287 190 A HA 0.700 5.019 4.320 -0.002 0.000 0.273 190 A C 0.057 177.690 177.584 0.082 0.000 1.091 190 A CA -0.157 51.950 52.037 0.116 0.000 0.817 190 A CB 0.671 19.743 19.000 0.120 0.000 1.069 190 A HN 0.656 nan 8.150 nan 0.000 0.492 191 c N -0.441 118.208 118.600 0.082 0.000 3.335 191 c HA 0.554 5.123 4.570 -0.002 0.000 0.356 191 c C -0.771 173.368 174.090 0.082 0.000 1.570 191 c CA -0.461 55.913 56.329 0.076 0.000 1.271 191 c CB 1.284 43.836 42.510 0.070 0.000 1.873 191 c HN 1.005 nan 8.230 nan 0.000 0.439 192 E N 1.093 121.338 120.200 0.076 0.000 2.585 192 E HA 0.343 4.692 4.350 -0.002 0.000 0.252 192 E C 0.758 177.404 176.600 0.077 0.000 0.981 192 E CA 1.008 57.454 56.400 0.077 0.000 0.943 192 E CB -0.095 29.643 29.700 0.064 0.000 0.923 192 E HN 1.691 nan 8.360 nan 0.000 0.486 193 G N 3.854 112.703 108.800 0.082 0.000 2.195 193 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.224 193 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.224 193 G C 0.460 175.413 174.900 0.088 0.000 0.990 193 G CA 0.176 45.316 45.100 0.067 0.000 0.639 193 G HN 0.575 nan 8.290 nan 0.000 0.514 194 D N 0.921 121.384 120.400 0.106 0.000 2.346 194 D HA 0.144 4.783 4.640 -0.002 0.000 0.206 194 D C 1.799 178.176 176.300 0.127 0.000 1.001 194 D CA 0.966 55.037 54.000 0.119 0.000 0.871 194 D CB 0.203 41.072 40.800 0.114 0.000 0.943 194 D HN 0.646 nan 8.370 nan 0.000 0.518 195 S N -0.803 114.978 115.700 0.135 0.000 2.568 195 S HA 0.371 4.840 4.470 -0.002 0.000 0.282 195 S C 1.472 176.124 174.600 0.087 0.000 1.338 195 S CA 0.223 58.515 58.200 0.153 0.000 1.045 195 S CB 1.626 65.007 63.200 0.302 0.000 0.873 195 S HN 0.335 nan 8.310 nan 0.000 0.516 196 G N 1.535 110.385 108.800 0.082 0.000 2.268 196 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.240 196 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.240 196 G C 0.558 175.536 174.900 0.131 0.000 1.010 196 G CA 0.056 45.192 45.100 0.060 0.000 0.618 196 G HN 1.404 nan 8.290 nan 0.000 0.516 197 G N 1.000 109.895 108.800 0.159 0.000 2.651 197 G HA2 0.570 4.528 3.960 -0.002 0.000 0.260 197 G HA3 0.570 4.528 3.960 -0.002 0.000 0.260 197 G C -2.014 173.034 174.900 0.246 0.000 1.216 197 G CA -0.085 45.132 45.100 0.196 0.000 0.913 197 G HN 0.418 nan 8.290 nan 0.000 0.535 198 P HA 0.346 nan 4.420 nan 0.000 0.290 198 P C -1.531 175.959 177.300 0.317 0.000 1.275 198 P CA -0.620 62.658 63.100 0.296 0.000 0.841 198 P CB 1.651 33.526 31.700 0.292 0.000 1.042 199 F N 4.259 124.321 119.950 0.186 0.000 2.382 199 F HA 0.390 4.916 4.527 -0.002 0.000 0.361 199 F C -0.539 175.345 175.800 0.139 0.000 1.109 199 F CA -0.618 57.447 58.000 0.109 0.000 1.031 199 F CB 0.747 39.733 39.000 -0.023 0.000 1.234 199 F HN 0.160 nan 8.300 nan 0.000 0.445 200 V N 3.851 123.736 119.914 -0.049 0.000 2.994 200 V HA 0.726 4.845 4.120 -0.002 0.000 0.318 200 V C -0.635 175.512 176.094 0.088 0.000 1.085 200 V CA -0.954 61.410 62.300 0.107 0.000 0.998 200 V CB 2.127 34.062 31.823 0.188 0.000 1.063 200 V HN 0.771 nan 8.190 nan 0.000 0.447 201 M N 2.117 121.857 119.600 0.234 0.000 2.378 201 M HA 0.494 4.973 4.480 -0.002 0.000 0.289 201 M C -0.926 175.398 176.300 0.040 0.000 1.136 201 M CA -0.502 54.877 55.300 0.131 0.000 0.917 201 M CB 2.659 35.293 32.600 0.056 0.000 1.669 201 M HN 0.801 nan 8.290 nan 0.000 0.461 202 K N 1.399 121.571 120.400 -0.380 0.000 2.276 202 K HA 0.362 4.681 4.320 -0.002 0.000 0.285 202 K C 0.170 176.557 176.600 -0.355 0.000 1.062 202 K CA -0.065 55.753 56.287 -0.781 0.000 0.918 202 K CB 1.394 33.001 32.500 -1.488 0.000 1.055 202 K HN 0.738 nan 8.250 nan 0.000 0.477 203 S N 3.589 119.188 115.700 -0.168 0.000 2.184 203 S HA -0.115 4.354 4.470 -0.002 0.000 0.159 203 S C 0.584 175.107 174.600 -0.128 0.000 1.364 203 S CA 1.114 59.252 58.200 -0.104 0.000 2.236 203 S CB -0.191 63.009 63.200 0.000 0.000 0.365 203 S HN 1.032 nan 8.310 nan 0.000 0.359 204 N N 1.470 120.168 118.700 -0.004 0.000 2.469 204 N HA -0.323 4.416 4.740 -0.002 0.000 0.238 204 N C 0.124 175.633 175.510 -0.002 0.000 1.291 204 N CA 1.864 54.923 53.050 0.016 0.000 0.782 204 N CB -2.218 36.306 38.487 0.062 0.000 1.213 204 N HN 0.697 nan 8.380 nan 0.000 0.585 205 N N -2.142 116.532 118.700 -0.044 0.000 2.828 205 N HA -0.231 4.508 4.740 -0.002 0.000 0.248 205 N C -1.033 174.413 175.510 -0.107 0.000 1.044 205 N CA 1.475 54.475 53.050 -0.083 0.000 0.851 205 N CB -0.750 37.713 38.487 -0.040 0.000 1.136 205 N HN 0.760 nan 8.380 nan 0.000 0.572 206 R N -0.952 119.503 120.500 -0.074 0.000 2.598 206 R HA 0.414 4.753 4.340 -0.002 0.000 0.279 206 R C -0.479 175.708 176.300 -0.189 0.000 0.984 206 R CA -0.560 55.481 56.100 -0.099 0.000 0.999 206 R CB 0.625 30.844 30.300 -0.135 0.000 1.114 206 R HN 0.102 nan 8.270 nan 0.000 0.493 207 W N 1.529 122.731 121.300 -0.163 0.000 2.351 207 W HA 0.283 4.942 4.660 -0.002 0.000 0.311 207 W C -0.523 175.734 176.519 -0.438 0.000 1.168 207 W CA 0.000 57.228 57.345 -0.195 0.000 1.200 207 W CB 0.590 29.912 29.460 -0.231 0.000 1.221 207 W HN 0.386 nan 8.180 nan 0.000 0.519 208 Y N 1.373 121.688 120.300 0.024 0.000 2.376 208 Y HA 0.200 4.749 4.550 -0.002 0.000 0.340 208 Y C 0.126 176.027 175.900 0.002 0.000 0.965 208 Y CA -1.336 56.747 58.100 -0.029 0.000 1.078 208 Y CB 1.862 40.310 38.460 -0.019 0.000 1.193 208 Y HN 0.316 nan 8.280 nan 0.000 0.452 209 Q N 3.551 123.419 119.800 0.113 0.000 2.323 209 Q HA 0.172 4.511 4.340 -0.002 0.000 0.257 209 Q C 0.117 176.270 176.000 0.255 0.000 1.022 209 Q CA -0.155 55.738 55.803 0.150 0.000 0.919 209 Q CB 0.586 29.384 28.738 0.100 0.000 1.220 209 Q HN 0.742 nan 8.270 nan 0.000 0.427 210 M N 2.043 121.836 119.600 0.322 0.000 2.534 210 M HA 0.309 4.787 4.480 -0.002 0.000 0.263 210 M C 0.681 177.257 176.300 0.459 0.000 1.152 210 M CA 0.519 56.010 55.300 0.318 0.000 1.145 210 M CB 0.308 33.030 32.600 0.204 0.000 1.333 210 M HN 0.593 nan 8.290 nan 0.000 0.477 211 G N 0.352 109.462 108.800 0.517 0.000 2.682 211 G HA2 0.712 4.671 3.960 -0.002 0.000 0.290 211 G HA3 0.712 4.671 3.960 -0.002 0.000 0.290 211 G C -1.564 173.553 174.900 0.361 0.000 1.425 211 G CA -0.643 44.700 45.100 0.404 0.000 0.807 211 G HN 0.113 nan 8.290 nan 0.000 0.482 212 I N 0.660 121.394 120.570 0.272 0.000 2.465 212 I HA 0.282 4.451 4.170 -0.002 0.000 0.291 212 I C 0.093 176.340 176.117 0.216 0.000 1.014 212 I CA -1.091 60.360 61.300 0.253 0.000 1.093 212 I CB 2.240 40.350 38.000 0.183 0.000 1.267 212 I HN 0.132 nan 8.210 nan 0.000 0.431 213 V N 5.059 125.119 119.914 0.243 0.000 2.509 213 V HA -0.067 4.052 4.120 -0.002 0.000 0.297 213 V C 0.967 177.057 176.094 -0.006 0.000 1.014 213 V CA 0.830 63.142 62.300 0.020 0.000 1.127 213 V CB 0.808 32.709 31.823 0.130 0.000 0.925 213 V HN 0.991 nan 8.190 nan 0.000 0.480 214 S N 5.317 120.921 115.700 -0.160 0.000 2.811 214 S HA 0.316 4.785 4.470 -0.002 0.000 0.237 214 S C 0.069 174.803 174.600 0.225 0.000 1.038 214 S CA 0.155 58.427 58.200 0.121 0.000 0.881 214 S CB 0.467 63.741 63.200 0.124 0.000 0.815 214 S HN 0.897 nan 8.310 nan 0.000 0.582 215 W N -0.549 120.698 121.300 -0.089 0.000 2.881 215 W HA 0.576 5.235 4.660 -0.001 0.000 0.380 215 W C -0.621 175.906 176.519 0.012 0.000 1.170 215 W CA -0.495 56.805 57.345 -0.074 0.000 1.171 215 W CB 0.280 29.672 29.460 -0.114 0.000 1.464 215 W HN 0.534 nan 8.180 nan 0.000 0.574 216 G N 0.261 109.357 108.800 0.493 0.000 2.368 216 G HA2 0.419 4.378 3.960 -0.002 0.000 0.293 216 G HA3 0.419 4.378 3.960 -0.002 0.000 0.293 216 G C -1.936 173.212 174.900 0.414 0.000 1.467 216 G CA -0.907 44.392 45.100 0.332 0.000 0.804 216 G HN 0.524 nan 8.290 nan 0.000 0.535 220 c N 0.679 119.316 118.600 0.061 0.000 3.206 220 c HA 0.806 5.375 4.570 -0.002 0.000 0.206 220 c C 0.253 174.370 174.090 0.045 0.000 1.836 220 c CA -0.478 55.885 56.329 0.056 0.000 1.382 220 c CB -1.384 41.163 42.510 0.060 0.000 2.405 220 c HN 0.575 nan 8.230 nan 0.000 0.516 221 R N 0.313 120.811 120.500 -0.003 0.000 2.833 221 R HA 0.193 4.532 4.340 -0.002 0.000 0.259 221 R C -2.029 174.242 176.300 -0.049 0.000 1.047 221 R CA -0.693 55.403 56.100 -0.006 0.000 0.916 221 R CB 0.865 31.174 30.300 0.015 0.000 1.259 221 R HN 0.182 nan 8.270 nan 0.000 0.482 222 D N 0.554 120.936 120.400 -0.030 0.000 2.424 222 D HA 0.222 4.861 4.640 -0.002 0.000 0.244 222 D C 1.358 177.622 176.300 -0.061 0.000 1.134 222 D CA 1.942 55.915 54.000 -0.046 0.000 0.881 222 D CB 1.089 41.883 40.800 -0.010 0.000 1.191 222 D HN 0.762 nan 8.370 nan 0.000 0.445 223 G N 1.705 110.439 108.800 -0.109 0.000 2.184 223 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.264 223 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.264 223 G C 0.486 175.298 174.900 -0.147 0.000 0.975 223 G CA 0.623 45.682 45.100 -0.068 0.000 0.642 223 G HN 0.495 nan 8.290 nan 0.000 0.536 224 K N -0.969 119.237 120.400 -0.324 0.000 2.281 224 K HA 0.767 5.086 4.320 -0.002 0.000 0.242 224 K C -0.814 175.400 176.600 -0.644 0.000 0.971 224 K CA -0.852 55.287 56.287 -0.246 0.000 0.834 224 K CB 1.322 33.818 32.500 -0.007 0.000 1.181 224 K HN 0.154 nan 8.250 nan 0.000 0.435 225 Y N -1.200 119.111 120.300 0.018 0.000 2.605 225 Y HA 0.515 5.063 4.550 -0.002 0.000 0.343 225 Y C 0.529 176.280 175.900 -0.247 0.000 1.036 225 Y CA -1.242 56.779 58.100 -0.131 0.000 1.065 225 Y CB 1.835 40.131 38.460 -0.273 0.000 1.288 225 Y HN 0.642 nan 8.280 nan 0.000 0.481 226 G N 0.628 109.351 108.800 -0.129 0.000 2.400 226 G HA2 0.521 4.480 3.960 -0.002 0.000 0.301 226 G HA3 0.521 4.480 3.960 -0.002 0.000 0.301 226 G C -1.639 172.811 174.900 -0.749 0.000 1.154 226 G CA -0.285 44.633 45.100 -0.304 0.000 0.852 226 G HN 0.316 nan 8.290 nan 0.000 0.511 227 F N 0.509 119.903 119.950 -0.927 0.000 2.436 227 F HA 0.499 5.026 4.527 -0.001 0.000 0.340 227 F C -0.485 174.630 175.800 -1.141 0.000 1.113 227 F CA -0.475 56.911 58.000 -1.023 0.000 1.022 227 F CB 1.912 39.981 39.000 -1.550 0.000 1.128 227 F HN 0.310 nan 8.300 nan 0.000 0.466 228 Y N 0.382 120.274 120.300 -0.680 0.000 2.429 228 Y HA 0.429 4.978 4.550 -0.002 0.000 0.342 228 Y C 0.338 175.880 175.900 -0.596 0.000 1.004 228 Y CA -1.312 56.355 58.100 -0.721 0.000 1.075 228 Y CB 1.615 39.290 38.460 -1.309 0.000 1.214 228 Y HN 0.425 nan 8.280 nan 0.000 0.455 229 T N 2.731 117.212 114.554 -0.121 0.000 2.870 229 T HA -0.021 4.328 4.350 -0.002 0.000 0.300 229 T C -0.257 174.523 174.700 0.133 0.000 0.989 229 T CA -0.181 61.943 62.100 0.040 0.000 1.139 229 T CB -0.100 68.835 68.868 0.112 0.000 0.920 229 T HN 0.452 nan 8.240 nan 0.000 0.537 230 H N 4.268 123.426 119.070 0.146 0.000 3.067 230 H HA 0.182 4.736 4.556 -0.002 0.000 0.265 230 H C 1.056 176.547 175.328 0.272 0.000 1.234 230 H CA -0.661 55.594 56.048 0.345 0.000 1.452 230 H CB -0.086 29.878 29.762 0.338 0.000 1.527 230 H HN 0.389 nan 8.280 nan 0.000 0.486 231 V N 5.932 126.152 119.914 0.510 0.000 2.252 231 V HA -0.316 3.803 4.120 -0.002 0.000 0.249 231 V C 2.214 178.534 176.094 0.378 0.000 1.056 231 V CA 2.059 64.593 62.300 0.389 0.000 1.022 231 V CB -0.895 31.131 31.823 0.338 0.000 0.641 231 V HN 0.617 nan 8.190 nan 0.000 0.445 232 F N 0.739 120.914 119.950 0.374 0.000 2.154 232 F HA -0.180 4.346 4.527 -0.001 0.000 0.301 232 F C 2.586 178.437 175.800 0.086 0.000 1.087 232 F CA 1.730 59.866 58.000 0.226 0.000 1.274 232 F CB -0.336 38.809 39.000 0.242 0.000 1.009 232 F HN -0.060 nan 8.300 nan 0.000 0.485 233 R N -0.190 120.197 120.500 -0.189 0.000 2.092 233 R HA -0.070 4.269 4.340 -0.002 0.000 0.231 233 R C 1.744 177.952 176.300 -0.153 0.000 1.119 233 R CA 0.883 56.788 56.100 -0.325 0.000 0.970 233 R CB -0.461 29.634 30.300 -0.342 0.000 0.864 233 R HN 0.258 nan 8.270 nan 0.000 0.440 234 L N 0.923 122.151 121.223 0.008 0.000 2.591 234 L HA 0.010 4.349 4.340 -0.002 0.000 0.228 234 L C 1.893 178.850 176.870 0.145 0.000 1.133 234 L CA 0.626 55.547 54.840 0.137 0.000 0.880 234 L CB -0.763 41.433 42.059 0.227 0.000 1.033 234 L HN -0.017 nan 8.230 nan 0.000 0.450 235 K N 1.297 121.688 120.400 -0.015 0.000 2.089 235 K HA -0.223 4.096 4.320 -0.002 0.000 0.210 235 K C 1.996 178.573 176.600 -0.039 0.000 1.048 235 K CA 1.682 57.944 56.287 -0.042 0.000 0.926 235 K CB 0.087 32.466 32.500 -0.202 0.000 0.714 235 K HN 0.169 nan 8.250 nan 0.000 0.448 236 K N -1.166 119.206 120.400 -0.047 0.000 2.009 236 K HA -0.192 4.126 4.320 -0.002 0.000 0.210 236 K C 1.987 178.577 176.600 -0.017 0.000 1.049 236 K CA 1.789 58.056 56.287 -0.034 0.000 0.929 236 K CB -0.478 32.014 32.500 -0.013 0.000 0.714 236 K HN 0.313 nan 8.250 nan 0.000 0.440 237 W N 1.890 123.144 121.300 -0.076 0.000 2.333 237 W HA -0.190 4.469 4.660 -0.002 0.000 0.316 237 W C 1.594 178.029 176.519 -0.140 0.000 1.215 237 W CA 1.572 58.849 57.345 -0.113 0.000 1.278 237 W CB -0.385 29.012 29.460 -0.105 0.000 1.154 237 W HN -0.044 nan 8.180 nan 0.000 0.486 238 I N 0.567 121.059 120.570 -0.129 0.000 2.185 238 I HA -0.432 3.737 4.170 -0.002 0.000 0.246 238 I C 2.496 178.318 176.117 -0.493 0.000 1.088 238 I CA 1.913 62.990 61.300 -0.370 0.000 1.347 238 I CB -0.923 37.021 38.000 -0.094 0.000 1.041 238 I HN 0.188 nan 8.210 nan 0.000 0.415 239 Q N 0.554 120.161 119.800 -0.321 0.000 2.167 239 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 239 Q C 2.193 177.985 176.000 -0.346 0.000 0.970 239 Q CA 1.283 56.908 55.803 -0.297 0.000 0.855 239 Q CB -0.039 28.595 28.738 -0.174 0.000 0.911 239 Q HN 0.485 nan 8.270 nan 0.000 0.438 240 K N 0.190 120.358 120.400 -0.386 0.000 2.103 240 K HA -0.082 4.236 4.320 -0.002 0.000 0.204 240 K C 1.922 178.237 176.600 -0.474 0.000 1.052 240 K CA 1.151 57.222 56.287 -0.359 0.000 0.945 240 K CB -0.035 32.286 32.500 -0.299 0.000 0.722 240 K HN 0.124 nan 8.250 nan 0.000 0.443 241 V N -0.226 119.241 119.914 -0.745 0.000 3.510 241 V HA 0.075 4.194 4.120 -0.002 0.000 0.270 241 V C 1.034 176.619 176.094 -0.848 0.000 1.201 241 V CA 1.081 62.886 62.300 -0.825 0.000 1.166 241 V CB -0.505 30.665 31.823 -1.089 0.000 0.825 241 V HN 0.216 nan 8.190 nan 0.000 0.484 242 I N -0.042 120.100 120.570 -0.713 0.000 4.139 242 I HA 0.351 4.520 4.170 -0.002 0.000 0.335 242 I C 0.066 175.992 176.117 -0.318 0.000 1.327 242 I CA -0.041 60.849 61.300 -0.683 0.000 1.112 242 I CB 0.312 37.812 38.000 -0.833 0.000 1.058 242 I HN 0.341 nan 8.210 nan 0.000 0.396 243 D N 0.000 120.246 120.400 -0.257 0.000 6.856 243 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 243 D CA 0.000 53.914 54.000 -0.142 0.000 0.868 243 D CB 0.000 40.723 40.800 -0.128 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683