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 2pux_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGWDAEKG IAPWQVMLFR SPQELLcGAS LISDRWVLTA AHcITENDLL DATA SEQUENCE VRIGKHSRTR YRNVEKISML EKIYVHPRYN WENLDRDIAL LKLKKPVPFS DATA SEQUENCE DYIHPVCLPD KQTLLRAGYK GRVTGWGNLR ETWEIQPSVL QVVNLPIVER DATA SEQUENCE PVcKASTRIR ITDNMFcAFK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRKGKY GFYTHVFRLK RWIQKVIDQF G 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 0.000 176.124 176.117 0.011 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.943 38.000 -0.095 0.000 1.214 17 V N 5.962 125.899 119.914 0.037 0.000 2.427 17 V HA 0.468 4.589 4.120 0.001 0.000 0.286 17 V C 0.748 176.884 176.094 0.070 0.000 1.034 17 V CA -0.308 62.027 62.300 0.058 0.000 0.893 17 V CB 1.342 33.209 31.823 0.073 0.000 0.982 17 V HN 0.852 nan 8.190 nan 0.000 0.452 18 E N 1.530 121.779 120.200 0.081 0.000 2.637 18 E HA -0.176 4.175 4.350 0.001 0.000 0.265 18 E C 0.536 177.226 176.600 0.150 0.000 1.073 18 E CA 1.032 57.505 56.400 0.122 0.000 0.778 18 E CB -1.281 28.499 29.700 0.132 0.000 1.362 18 E HN 0.996 nan 8.360 nan 0.000 0.413 19 G N -0.578 108.242 108.800 0.034 0.000 2.702 19 G HA2 0.646 4.607 3.960 0.001 0.000 0.254 19 G HA3 0.646 4.607 3.960 0.001 0.000 0.254 19 G C -0.347 174.591 174.900 0.063 0.000 1.380 19 G CA -0.092 44.885 45.100 -0.205 0.000 1.042 19 G HN 0.177 nan 8.290 nan 0.000 0.557 20 W N -1.955 119.354 121.300 0.014 0.000 3.075 20 W HA 0.578 5.238 4.660 0.001 0.000 0.334 20 W C -1.435 175.084 176.519 -0.001 0.000 1.243 20 W CA -1.329 56.022 57.345 0.011 0.000 1.170 20 W CB 0.458 29.927 29.460 0.015 0.000 1.452 20 W HN 0.308 nan 8.180 nan 0.000 0.572 21 D N 1.465 121.991 120.400 0.211 0.000 2.472 21 D HA 0.344 4.985 4.640 0.001 0.000 0.237 21 D C 0.343 176.740 176.300 0.160 0.000 1.141 21 D CA 0.662 54.733 54.000 0.119 0.000 0.875 21 D CB 1.009 41.898 40.800 0.147 0.000 1.192 21 D HN 0.668 nan 8.370 nan 0.000 0.450 22 A N 2.628 125.496 122.820 0.081 0.000 2.340 22 A HA 0.237 4.557 4.320 0.001 0.000 0.268 22 A C 0.450 178.144 177.584 0.184 0.000 1.100 22 A CA -0.491 51.602 52.037 0.094 0.000 0.803 22 A CB 0.377 19.366 19.000 -0.017 0.000 1.043 22 A HN 0.524 nan 8.150 nan 0.000 0.488 23 E N 0.967 121.223 120.200 0.093 0.000 2.373 23 E HA 0.157 4.508 4.350 0.001 0.000 0.263 23 E C -0.377 176.191 176.600 -0.053 0.000 1.073 23 E CA -0.376 56.039 56.400 0.026 0.000 0.894 23 E CB 0.687 30.400 29.700 0.022 0.000 1.008 23 E HN 0.507 nan 8.360 nan 0.000 0.420 24 K N 0.361 120.677 120.400 -0.140 0.000 2.436 24 K HA 0.040 4.360 4.320 0.001 0.000 0.275 24 K C 0.838 177.436 176.600 -0.004 0.000 0.999 24 K CA 0.861 57.068 56.287 -0.134 0.000 0.980 24 K CB 0.420 32.866 32.500 -0.090 0.000 0.919 24 K HN 0.836 nan 8.250 nan 0.000 0.484 25 G N 2.784 111.619 108.800 0.057 0.000 2.175 25 G HA2 -0.301 3.659 3.960 0.001 0.000 0.265 25 G HA3 -0.301 3.659 3.960 0.001 0.000 0.265 25 G C 0.667 175.422 174.900 -0.241 0.000 0.979 25 G CA 0.547 45.599 45.100 -0.080 0.000 0.663 25 G HN 0.749 nan 8.290 nan 0.000 0.533 26 I N -0.018 120.419 120.570 -0.223 0.000 2.614 26 I HA 0.316 4.486 4.170 0.001 0.000 0.258 26 I C 1.584 177.354 176.117 -0.578 0.000 1.189 26 I CA 1.533 62.653 61.300 -0.299 0.000 1.462 26 I CB -0.037 37.860 38.000 -0.172 0.000 1.092 26 I HN 0.501 nan 8.210 nan 0.000 0.442 27 A N 1.116 123.531 122.820 -0.676 0.000 3.266 27 A HA 0.414 4.734 4.320 0.001 0.000 0.310 27 A C -1.786 175.091 177.584 -1.179 0.000 1.066 27 A CA -0.773 50.543 52.037 -1.202 0.000 0.839 27 A CB -0.145 18.441 19.000 -0.691 0.000 1.192 27 A HN 0.101 nan 8.150 nan 0.000 0.496 28 P HA -0.141 nan 4.420 nan 0.000 0.226 28 P C 0.662 177.760 177.300 -0.337 0.000 1.146 28 P CA 1.041 63.827 63.100 -0.524 0.000 0.773 28 P CB -0.206 31.289 31.700 -0.342 0.000 0.772 29 W N -0.747 120.542 121.300 -0.017 0.000 3.197 29 W HA 0.400 5.061 4.660 0.000 0.000 0.274 29 W C 0.614 177.158 176.519 0.042 0.000 1.297 29 W CA -0.682 56.665 57.345 0.003 0.000 1.662 29 W CB -1.496 27.957 29.460 -0.011 0.000 1.106 29 W HN -0.160 nan 8.180 nan 0.000 0.663 30 Q N 2.334 122.096 119.800 -0.062 0.000 2.289 30 Q HA 0.308 4.649 4.340 0.001 0.000 0.273 30 Q C -0.732 175.398 176.000 0.217 0.000 1.029 30 Q CA 0.257 56.113 55.803 0.089 0.000 0.896 30 Q CB 0.872 29.525 28.738 -0.142 0.000 1.182 30 Q HN 0.125 nan 8.270 nan 0.000 0.385 31 V N 5.364 125.456 119.914 0.297 0.000 2.864 31 V HA 0.472 4.593 4.120 0.001 0.000 0.314 31 V C -0.362 175.979 176.094 0.412 0.000 1.073 31 V CA -0.941 61.549 62.300 0.317 0.000 0.956 31 V CB 1.998 33.964 31.823 0.238 0.000 1.023 31 V HN 0.932 nan 8.190 nan 0.000 0.435 32 M N 4.087 123.857 119.600 0.285 0.000 2.149 32 M HA 0.544 5.024 4.480 0.001 0.000 0.342 32 M C -1.566 174.814 176.300 0.133 0.000 1.068 32 M CA -0.873 54.521 55.300 0.157 0.000 0.991 32 M CB 1.288 33.727 32.600 -0.269 0.000 1.596 32 M HN 0.589 nan 8.290 nan 0.000 0.439 33 L N 6.472 127.787 121.223 0.153 0.000 2.278 33 L HA 0.438 4.779 4.340 0.001 0.000 0.287 33 L C -1.864 175.096 176.870 0.150 0.000 1.072 33 L CA 0.369 55.288 54.840 0.132 0.000 0.819 33 L CB 0.439 42.558 42.059 0.099 0.000 1.176 33 L HN 0.652 nan 8.230 nan 0.000 0.435 34 F N 5.389 125.321 119.950 -0.031 0.000 2.449 34 F HA 0.523 5.051 4.527 0.001 0.000 0.342 34 F C 0.568 176.342 175.800 -0.043 0.000 1.127 34 F CA -0.625 57.342 58.000 -0.054 0.000 0.975 34 F CB 0.905 39.859 39.000 -0.077 0.000 1.146 34 F HN 0.603 nan 8.300 nan 0.000 0.444 35 R N 2.034 122.263 120.500 -0.452 0.000 2.879 35 R HA 0.244 4.585 4.340 0.001 0.000 0.219 35 R C -0.157 175.935 176.300 -0.345 0.000 1.167 35 R CA -0.271 55.641 56.100 -0.314 0.000 1.062 35 R CB 0.517 30.643 30.300 -0.289 0.000 1.093 35 R HN 0.615 nan 8.270 nan 0.000 0.510 36 S N 1.695 117.335 115.700 -0.100 0.000 2.481 36 S HA 0.163 4.634 4.470 0.001 0.000 0.282 36 S C -1.899 172.644 174.600 -0.095 0.000 1.243 36 S CA -1.485 56.662 58.200 -0.089 0.000 1.078 36 S CB 0.316 63.484 63.200 -0.053 0.000 0.916 36 S HN 0.353 nan 8.310 nan 0.000 0.495 37 P HA 0.143 nan 4.420 nan 0.000 0.274 37 P C -0.755 176.423 177.300 -0.204 0.000 1.246 37 P CA -0.517 62.513 63.100 -0.117 0.000 0.795 37 P CB 0.427 32.069 31.700 -0.097 0.000 1.006 38 Q N 0.585 120.264 119.800 -0.202 0.000 2.289 38 Q HA 0.178 4.519 4.340 0.001 0.000 0.273 38 Q C -0.035 175.674 176.000 -0.485 0.000 1.029 38 Q CA 0.862 56.428 55.803 -0.394 0.000 0.896 38 Q CB 0.473 29.168 28.738 -0.072 0.000 1.182 38 Q HN 0.434 nan 8.270 nan 0.000 0.385 39 E N 2.163 121.836 120.200 -0.879 0.000 2.378 39 E HA 0.203 4.553 4.350 0.001 0.000 0.283 39 E C -1.954 174.339 176.600 -0.511 0.000 0.979 39 E CA -0.777 55.324 56.400 -0.499 0.000 0.795 39 E CB 1.196 30.710 29.700 -0.310 0.000 1.221 39 E HN 0.354 nan 8.360 nan 0.000 0.428 40 L N 5.796 126.908 121.223 -0.186 0.000 2.278 40 L HA 0.327 4.667 4.340 0.001 0.000 0.287 40 L C -0.561 176.288 176.870 -0.034 0.000 1.072 40 L CA 0.413 55.231 54.840 -0.037 0.000 0.819 40 L CB 0.420 42.487 42.059 0.013 0.000 1.176 40 L HN 0.865 nan 8.230 nan 0.000 0.435 41 L N 3.678 124.890 121.223 -0.018 0.000 2.221 41 L HA 0.221 4.562 4.340 0.001 0.000 0.202 41 L C 0.430 177.330 176.870 0.051 0.000 1.074 41 L CA 0.426 55.266 54.840 -0.000 0.000 0.795 41 L CB 0.128 42.175 42.059 -0.020 0.000 0.960 41 L HN 0.656 nan 8.230 nan 0.000 0.458 42 c N -2.357 116.294 118.600 0.084 0.000 3.249 42 c HA 0.570 5.141 4.570 0.001 0.000 0.350 42 c C 0.371 174.571 174.090 0.183 0.000 1.431 42 c CA -1.031 55.367 56.329 0.115 0.000 1.209 42 c CB 0.817 43.358 42.510 0.052 0.000 1.546 42 c HN 0.412 nan 8.230 nan 0.000 0.450 43 G N -0.099 108.823 108.800 0.204 0.000 2.557 43 G HA2 0.905 4.866 3.960 0.001 0.000 0.302 43 G HA3 0.905 4.866 3.960 0.001 0.000 0.302 43 G C -0.648 174.377 174.900 0.210 0.000 1.311 43 G CA 0.378 45.638 45.100 0.267 0.000 1.030 43 G HN 1.796 nan 8.290 nan 0.000 0.509 44 A N -1.280 121.679 122.820 0.232 0.000 2.515 44 A HA 0.780 5.100 4.320 0.001 0.000 0.292 44 A C -0.488 177.241 177.584 0.242 0.000 1.065 44 A CA 0.195 52.358 52.037 0.211 0.000 0.641 44 A CB 0.793 19.909 19.000 0.194 0.000 1.306 44 A HN 2.134 nan 8.150 nan 0.000 0.441 45 S N -0.574 115.270 115.700 0.240 0.000 2.549 45 S HA 0.717 5.187 4.470 0.001 0.000 0.280 45 S C -1.226 173.526 174.600 0.254 0.000 1.109 45 S CA -0.597 57.767 58.200 0.273 0.000 0.905 45 S CB 1.493 64.835 63.200 0.237 0.000 1.081 45 S HN 1.878 nan 8.310 nan 0.000 0.477 46 L N 3.384 124.774 121.223 0.278 0.000 2.276 46 L HA 0.524 4.865 4.340 0.001 0.000 0.286 46 L C 0.636 177.623 176.870 0.195 0.000 1.061 46 L CA -0.485 54.497 54.840 0.237 0.000 0.807 46 L CB 0.851 43.038 42.059 0.214 0.000 1.177 46 L HN 0.852 nan 8.230 nan 0.000 0.429 47 I N 1.275 121.962 120.570 0.196 0.000 4.154 47 I HA 0.365 4.536 4.170 0.001 0.000 0.334 47 I C 0.073 176.283 176.117 0.156 0.000 1.371 47 I CA 0.368 61.752 61.300 0.139 0.000 1.110 47 I CB -0.939 37.139 38.000 0.132 0.000 1.085 47 I HN 0.623 nan 8.210 nan 0.000 0.398 48 S N 1.100 116.940 115.700 0.234 0.000 2.669 48 S HA 0.207 4.678 4.470 0.001 0.000 0.266 48 S C -0.148 174.705 174.600 0.421 0.000 1.149 48 S CA 0.081 58.470 58.200 0.315 0.000 0.842 48 S CB 0.856 64.263 63.200 0.344 0.000 1.160 48 S HN 0.211 nan 8.310 nan 0.000 0.487 49 D N -0.242 120.437 120.400 0.466 0.000 2.349 49 D HA 0.118 4.759 4.640 0.001 0.000 0.224 49 D C 1.052 177.436 176.300 0.140 0.000 1.029 49 D CA 0.230 54.416 54.000 0.310 0.000 0.879 49 D CB -0.217 40.505 40.800 -0.130 0.000 0.906 49 D HN 0.557 nan 8.370 nan 0.000 0.528 50 R N -1.946 118.639 120.500 0.142 0.000 2.513 50 R HA 0.239 4.580 4.340 0.001 0.000 0.245 50 R C -0.457 175.697 176.300 -0.243 0.000 0.908 50 R CA -0.263 55.789 56.100 -0.080 0.000 1.023 50 R CB 0.586 30.793 30.300 -0.155 0.000 1.338 50 R HN 0.025 nan 8.270 nan 0.000 0.575 51 W N 0.397 121.783 121.300 0.142 0.000 2.736 51 W HA 0.588 5.248 4.660 0.001 0.000 0.335 51 W C -0.732 175.873 176.519 0.143 0.000 1.059 51 W CA -0.759 56.671 57.345 0.141 0.000 1.226 51 W CB 1.722 31.261 29.460 0.131 0.000 1.416 51 W HN -0.364 nan 8.180 nan 0.000 0.505 52 V N 4.099 124.258 119.914 0.409 0.000 2.656 52 V HA 0.452 4.572 4.120 0.001 0.000 0.307 52 V C -1.056 175.225 176.094 0.312 0.000 1.051 52 V CA -1.042 61.439 62.300 0.301 0.000 0.893 52 V CB 1.798 33.754 31.823 0.223 0.000 0.999 52 V HN 0.322 nan 8.190 nan 0.000 0.426 53 L N 3.794 125.175 121.223 0.264 0.000 2.317 53 L HA 0.888 5.228 4.340 0.001 0.000 0.281 53 L C 0.022 177.018 176.870 0.211 0.000 1.024 53 L CA 0.864 55.854 54.840 0.250 0.000 0.810 53 L CB 1.856 44.051 42.059 0.228 0.000 1.240 53 L HN 0.890 nan 8.230 nan 0.000 0.427 54 T N 2.451 117.117 114.554 0.188 0.000 2.645 54 T HA 0.818 5.168 4.350 0.001 0.000 0.300 54 T C -1.427 173.315 174.700 0.070 0.000 1.210 54 T CA -0.011 62.164 62.100 0.125 0.000 1.034 54 T CB 1.136 70.063 68.868 0.098 0.000 1.537 54 T HN 0.811 nan 8.240 nan 0.000 0.492 55 A N 0.535 123.341 122.820 -0.024 0.000 2.310 55 A HA 0.741 5.062 4.320 0.001 0.000 0.299 55 A C 1.441 178.887 177.584 -0.229 0.000 1.147 55 A CA 0.248 52.218 52.037 -0.113 0.000 0.818 55 A CB 0.396 19.278 19.000 -0.197 0.000 1.096 55 A HN 1.191 nan 8.150 nan 0.000 0.495 56 A N 1.180 123.818 122.820 -0.303 0.000 1.933 56 A HA -0.149 4.171 4.320 0.001 0.000 0.218 56 A C 1.785 179.069 177.584 -0.499 0.000 1.175 56 A CA 1.751 53.481 52.037 -0.511 0.000 0.628 56 A CB -1.020 17.366 19.000 -1.024 0.000 0.814 56 A HN 1.096 nan 8.150 nan 0.000 0.444 57 H N -1.720 117.161 119.070 -0.314 0.000 2.545 57 H HA -0.068 4.489 4.556 0.001 0.000 0.282 57 H C 1.646 176.980 175.328 0.010 0.000 1.020 57 H CA 1.329 57.371 56.048 -0.010 0.000 1.243 57 H CB -0.728 29.130 29.762 0.160 0.000 1.377 57 H HN 0.420 nan 8.280 nan 0.000 0.581 58 c N 1.107 119.456 118.600 -0.419 0.000 2.481 58 c HA 0.262 4.833 4.570 0.001 0.000 0.275 58 c C 1.522 175.564 174.090 -0.081 0.000 1.419 58 c CA -0.123 56.076 56.329 -0.216 0.000 1.773 58 c CB -0.684 41.695 42.510 -0.218 0.000 1.862 58 c HN 0.400 nan 8.230 nan 0.000 0.530 59 I N 0.209 120.731 120.570 -0.081 0.000 2.982 59 I HA 0.321 4.492 4.170 0.001 0.000 0.312 59 I C 0.717 176.823 176.117 -0.018 0.000 1.041 59 I CA -0.109 61.167 61.300 -0.040 0.000 1.053 59 I CB 1.827 39.807 38.000 -0.035 0.000 1.248 59 I HN 0.105 nan 8.210 nan 0.000 0.471 60 T N -0.948 113.587 114.554 -0.031 0.000 2.923 60 T HA 0.263 4.614 4.350 0.001 0.000 0.281 60 T C 0.710 175.386 174.700 -0.041 0.000 0.995 60 T CA -0.582 61.496 62.100 -0.038 0.000 0.985 60 T CB 1.258 70.105 68.868 -0.036 0.000 1.114 60 T HN 0.621 nan 8.240 nan 0.000 0.548 61 E N 0.622 120.789 120.200 -0.055 0.000 2.209 61 E HA -0.154 4.197 4.350 0.001 0.000 0.196 61 E C 1.526 178.102 176.600 -0.041 0.000 0.993 61 E CA 1.596 57.963 56.400 -0.056 0.000 0.819 61 E CB -0.707 28.944 29.700 -0.082 0.000 0.745 61 E HN 0.763 nan 8.360 nan 0.000 0.477 62 N N 0.255 118.933 118.700 -0.038 0.000 2.463 62 N HA -0.043 4.698 4.740 0.001 0.000 0.181 62 N C 0.513 176.008 175.510 -0.025 0.000 1.078 62 N CA 0.490 53.521 53.050 -0.030 0.000 0.902 62 N CB 0.226 38.695 38.487 -0.030 0.000 0.970 62 N HN 0.112 nan 8.380 nan 0.000 0.451 63 D N 0.335 120.719 120.400 -0.027 0.000 2.333 63 D HA 0.065 4.706 4.640 0.001 0.000 0.208 63 D C 0.070 176.356 176.300 -0.023 0.000 0.984 63 D CA 0.660 54.643 54.000 -0.029 0.000 0.873 63 D CB 0.424 41.203 40.800 -0.035 0.000 0.935 63 D HN 0.162 nan 8.370 nan 0.000 0.521 64 L N -1.386 119.833 121.223 -0.007 0.000 2.403 64 L HA 0.584 4.925 4.340 0.001 0.000 0.253 64 L C -0.734 176.164 176.870 0.046 0.000 1.045 64 L CA -1.121 53.730 54.840 0.019 0.000 0.845 64 L CB 1.177 43.243 42.059 0.012 0.000 1.447 64 L HN -0.340 nan 8.230 nan 0.000 0.411 65 L N 0.437 121.720 121.223 0.100 0.000 2.327 65 L HA 0.944 5.284 4.340 0.001 0.000 0.258 65 L C -0.799 176.133 176.870 0.103 0.000 1.024 65 L CA -1.307 53.586 54.840 0.088 0.000 0.825 65 L CB 2.351 44.468 42.059 0.097 0.000 1.386 65 L HN 0.592 nan 8.230 nan 0.000 0.417 66 V N -1.090 118.863 119.914 0.066 0.000 2.628 66 V HA 0.655 4.775 4.120 0.001 0.000 0.306 66 V C -0.657 175.460 176.094 0.038 0.000 1.045 66 V CA -0.772 61.574 62.300 0.076 0.000 0.905 66 V CB 1.673 33.550 31.823 0.089 0.000 0.997 66 V HN 0.720 nan 8.190 nan 0.000 0.436 67 R N 4.375 124.890 120.500 0.024 0.000 2.360 67 R HA 0.724 5.065 4.340 0.001 0.000 0.318 67 R C -1.073 175.262 176.300 0.059 0.000 0.950 67 R CA -0.481 55.607 56.100 -0.020 0.000 0.837 67 R CB 1.889 32.097 30.300 -0.154 0.000 1.165 67 R HN 0.767 nan 8.270 nan 0.000 0.458 68 I N 0.899 121.519 120.570 0.083 0.000 2.460 68 I HA 0.389 4.560 4.170 0.001 0.000 0.298 68 I C 1.071 177.262 176.117 0.124 0.000 0.989 68 I CA -0.396 60.981 61.300 0.129 0.000 1.173 68 I CB 1.968 40.048 38.000 0.133 0.000 1.338 68 I HN 0.900 nan 8.210 nan 0.000 0.456 69 G N 3.622 112.511 108.800 0.148 0.000 2.136 69 G HA2 -0.223 3.738 3.960 0.001 0.000 0.242 69 G HA3 -0.223 3.738 3.960 0.001 0.000 0.242 69 G C 0.135 175.106 174.900 0.118 0.000 0.989 69 G CA -0.322 44.864 45.100 0.143 0.000 0.682 69 G HN 0.599 nan 8.290 nan 0.000 0.522 70 K N -1.213 119.301 120.400 0.190 0.000 2.126 70 K HA 0.570 4.890 4.320 0.001 0.000 0.257 70 K C 0.794 177.625 176.600 0.385 0.000 1.007 70 K CA -0.246 56.172 56.287 0.218 0.000 0.928 70 K CB 1.097 33.675 32.500 0.131 0.000 1.013 70 K HN 0.336 nan 8.250 nan 0.000 0.473 71 H N -0.339 118.853 119.070 0.203 0.000 2.027 71 H HA 0.109 4.665 4.556 0.001 0.000 0.209 71 H C 0.141 175.668 175.328 0.331 0.000 0.903 71 H CA 0.296 56.469 56.048 0.209 0.000 1.078 71 H CB 0.138 29.919 29.762 0.032 0.000 1.248 71 H HN 0.486 nan 8.280 nan 0.000 0.432 72 S N 0.681 116.444 115.700 0.104 0.000 2.568 72 S HA 0.025 4.496 4.470 0.001 0.000 0.282 72 S C 1.503 176.090 174.600 -0.021 0.000 1.338 72 S CA -0.016 58.199 58.200 0.024 0.000 1.045 72 S CB 0.724 63.931 63.200 0.012 0.000 0.873 72 S HN 0.560 nan 8.310 nan 0.000 0.516 73 R N 1.628 122.103 120.500 -0.042 0.000 2.090 73 R HA -0.046 4.294 4.340 0.001 0.000 0.228 73 R C 1.913 178.064 176.300 -0.248 0.000 1.110 73 R CA 1.948 57.875 56.100 -0.287 0.000 0.973 73 R CB -0.540 29.728 30.300 -0.053 0.000 0.869 73 R HN 0.867 nan 8.270 nan 0.000 0.440 74 T N -1.984 112.502 114.554 -0.113 0.000 3.000 74 T HA 0.271 4.622 4.350 0.001 0.000 0.248 74 T C 0.686 175.354 174.700 -0.053 0.000 1.034 74 T CA -0.577 61.480 62.100 -0.073 0.000 1.060 74 T CB 0.145 68.995 68.868 -0.030 0.000 0.983 74 T HN -0.062 nan 8.240 nan 0.000 0.482 75 R N 1.220 121.696 120.500 -0.040 0.000 2.694 75 R HA 0.355 4.696 4.340 0.001 0.000 0.268 75 R C -0.036 176.270 176.300 0.011 0.000 1.061 75 R CA -0.562 55.531 56.100 -0.011 0.000 1.133 75 R CB 0.249 30.539 30.300 -0.018 0.000 1.020 75 R HN 0.562 nan 8.270 nan 0.000 0.475 76 Y N 0.771 121.011 120.300 -0.101 0.000 2.488 76 Y HA 0.394 4.945 4.550 0.001 0.000 0.385 76 Y C 0.124 175.970 175.900 -0.091 0.000 1.371 76 Y CA -0.811 57.219 58.100 -0.118 0.000 1.712 76 Y CB 1.059 39.457 38.460 -0.103 0.000 1.715 76 Y HN 0.497 nan 8.280 nan 0.000 0.607 77 R N 1.310 121.258 120.500 -0.920 0.000 2.764 77 R HA 0.126 4.466 4.340 0.001 0.000 0.250 77 R C -1.112 174.981 176.300 -0.347 0.000 1.122 77 R CA -0.167 55.444 56.100 -0.816 0.000 1.022 77 R CB 0.484 30.376 30.300 -0.680 0.000 1.266 77 R HN 0.953 nan 8.270 nan 0.000 0.454 78 N N 0.811 119.387 118.700 -0.208 0.000 2.936 78 N HA -0.185 4.556 4.740 0.001 0.000 0.236 78 N C 0.186 175.648 175.510 -0.080 0.000 0.930 78 N CA 1.525 54.515 53.050 -0.099 0.000 0.966 78 N CB -1.065 37.371 38.487 -0.083 0.000 1.090 78 N HN 0.310 nan 8.380 nan 0.000 0.592 79 V N -0.098 119.739 119.914 -0.129 0.000 3.054 79 V HA 0.067 4.188 4.120 0.001 0.000 0.227 79 V C 1.145 177.209 176.094 -0.049 0.000 1.252 79 V CA 1.034 63.263 62.300 -0.118 0.000 1.279 79 V CB 0.164 31.824 31.823 -0.273 0.000 1.118 79 V HN 0.420 nan 8.190 nan 0.000 0.504 80 E N 1.533 121.691 120.200 -0.070 0.000 2.351 80 E HA 0.432 4.783 4.350 0.001 0.000 0.255 80 E C -0.836 175.789 176.600 0.042 0.000 1.188 80 E CA -0.600 55.801 56.400 0.003 0.000 0.940 80 E CB 0.870 30.568 29.700 -0.004 0.000 1.094 80 E HN 0.301 nan 8.360 nan 0.000 0.474 81 K N 0.880 121.316 120.400 0.061 0.000 2.513 81 K HA 0.411 4.732 4.320 0.001 0.000 0.251 81 K C -1.083 175.543 176.600 0.043 0.000 0.939 81 K CA -0.490 55.835 56.287 0.064 0.000 0.793 81 K CB 1.817 34.360 32.500 0.072 0.000 1.241 81 K HN 0.457 nan 8.250 nan 0.000 0.431 82 I N 2.392 122.977 120.570 0.024 0.000 2.330 82 I HA 0.233 4.404 4.170 0.001 0.000 0.289 82 I C -0.416 175.696 176.117 -0.008 0.000 1.001 82 I CA -0.398 60.891 61.300 -0.018 0.000 1.193 82 I CB 1.629 39.586 38.000 -0.073 0.000 1.345 82 I HN 0.465 nan 8.210 nan 0.000 0.461 83 S N 6.826 122.527 115.700 0.002 0.000 2.532 83 S HA 0.628 5.099 4.470 0.001 0.000 0.301 83 S C -0.228 174.369 174.600 -0.004 0.000 1.083 83 S CA -0.869 57.331 58.200 -0.000 0.000 1.025 83 S CB 2.132 65.338 63.200 0.009 0.000 1.056 83 S HN 0.462 nan 8.310 nan 0.000 0.494 84 M N 2.054 121.643 119.600 -0.018 0.000 2.227 84 M HA 0.450 4.930 4.480 0.001 0.000 0.316 84 M C -0.836 175.443 176.300 -0.036 0.000 1.144 84 M CA -0.296 54.990 55.300 -0.023 0.000 1.121 84 M CB 0.397 32.978 32.600 -0.031 0.000 1.440 84 M HN 0.405 nan 8.290 nan 0.000 0.473 85 L N 0.578 121.776 121.223 -0.042 0.000 2.334 85 L HA 0.316 4.657 4.340 0.001 0.000 0.276 85 L C 0.950 177.767 176.870 -0.089 0.000 1.014 85 L CA -0.284 54.517 54.840 -0.064 0.000 0.815 85 L CB 1.700 43.732 42.059 -0.046 0.000 1.268 85 L HN 0.811 nan 8.230 nan 0.000 0.428 86 E N 1.571 121.695 120.200 -0.127 0.000 2.102 86 E HA -0.004 4.347 4.350 0.001 0.000 0.190 86 E C -0.039 176.476 176.600 -0.142 0.000 0.971 86 E CA 0.776 57.095 56.400 -0.136 0.000 0.821 86 E CB 0.683 30.275 29.700 -0.180 0.000 0.777 86 E HN 0.434 nan 8.360 nan 0.000 0.460 87 K N -0.374 119.920 120.400 -0.176 0.000 2.575 87 K HA 0.458 4.779 4.320 0.001 0.000 0.279 87 K C -1.874 174.529 176.600 -0.329 0.000 0.969 87 K CA -0.459 55.663 56.287 -0.275 0.000 0.868 87 K CB 1.551 33.850 32.500 -0.336 0.000 1.457 87 K HN -0.010 nan 8.250 nan 0.000 0.426 88 I N 2.982 123.291 120.570 -0.434 0.000 2.498 88 I HA 0.387 4.558 4.170 0.001 0.000 0.290 88 I C -1.165 174.723 176.117 -0.382 0.000 1.032 88 I CA -0.874 60.276 61.300 -0.249 0.000 1.073 88 I CB 1.614 39.564 38.000 -0.084 0.000 1.251 88 I HN 0.524 nan 8.210 nan 0.000 0.426 89 Y N 5.089 125.541 120.300 0.252 0.000 2.376 89 Y HA 0.453 5.004 4.550 0.001 0.000 0.326 89 Y C -0.097 176.045 175.900 0.404 0.000 0.970 89 Y CA -0.948 57.336 58.100 0.306 0.000 1.248 89 Y CB 1.644 40.286 38.460 0.304 0.000 1.117 89 Y HN 0.159 nan 8.280 nan 0.000 0.476 90 V N 3.366 123.526 119.914 0.411 0.000 2.567 90 V HA 0.073 4.194 4.120 0.001 0.000 0.289 90 V C 0.446 176.711 176.094 0.284 0.000 1.049 90 V CA -0.828 61.639 62.300 0.278 0.000 0.969 90 V CB 0.759 32.681 31.823 0.165 0.000 0.995 90 V HN 0.683 nan 8.190 nan 0.000 0.471 91 H N 8.040 127.009 119.070 -0.169 0.000 3.070 91 H HA 0.036 4.592 4.556 0.001 0.000 0.313 91 H C -1.453 173.841 175.328 -0.057 0.000 0.997 91 H CA -1.171 54.562 56.048 -0.526 0.000 1.438 91 H CB 1.593 30.846 29.762 -0.848 0.000 1.455 91 H HN 0.410 nan 8.280 nan 0.000 0.575 92 P HA -0.102 nan 4.420 nan 0.000 0.225 92 P C 0.599 178.051 177.300 0.253 0.000 1.148 92 P CA 0.941 64.151 63.100 0.183 0.000 0.779 92 P CB 0.497 32.264 31.700 0.111 0.000 0.780 93 R N -1.004 119.767 120.500 0.451 0.000 2.652 93 R HA 0.155 4.496 4.340 0.001 0.000 0.372 93 R C 0.117 176.461 176.300 0.074 0.000 1.104 93 R CA -1.037 55.188 56.100 0.208 0.000 1.072 93 R CB -1.222 29.178 30.300 0.167 0.000 1.367 93 R HN 0.239 nan 8.270 nan 0.000 0.577 94 Y N 1.855 122.170 120.300 0.025 0.000 2.632 94 Y HA 0.057 4.608 4.550 0.001 0.000 0.329 94 Y C 0.124 176.030 175.900 0.010 0.000 1.174 94 Y CA -0.657 57.424 58.100 -0.031 0.000 1.469 94 Y CB 0.264 38.762 38.460 0.063 0.000 1.242 94 Y HN -0.108 nan 8.280 nan 0.000 0.540 95 N N 8.593 127.133 118.700 -0.267 0.000 2.918 95 N HA 0.017 4.758 4.740 0.001 0.000 0.247 95 N C -0.110 175.052 175.510 -0.579 0.000 1.117 95 N CA -0.555 52.232 53.050 -0.439 0.000 1.005 95 N CB -0.254 38.063 38.487 -0.283 0.000 1.297 95 N HN 0.853 nan 8.380 nan 0.000 0.513 96 W N 3.550 124.336 121.300 -0.856 0.000 2.888 96 W HA 0.126 4.787 4.660 0.001 0.000 0.412 96 W C 0.900 177.216 176.519 -0.339 0.000 0.916 96 W CA -0.504 56.446 57.345 -0.659 0.000 2.070 96 W CB -0.822 28.243 29.460 -0.659 0.000 0.838 96 W HN 0.546 nan 8.180 nan 0.000 0.717 97 E N 3.302 123.262 120.200 -0.400 0.000 2.330 97 E HA -0.388 3.963 4.350 0.001 0.000 0.239 97 E C 1.026 177.433 176.600 -0.322 0.000 1.097 97 E CA 3.225 59.440 56.400 -0.308 0.000 1.031 97 E CB -0.345 29.190 29.700 -0.274 0.000 0.885 97 E HN 0.462 nan 8.360 nan 0.000 0.479 98 N N -1.135 117.366 118.700 -0.331 0.000 2.167 98 N HA 0.095 4.835 4.740 0.001 0.000 0.234 98 N C 0.089 175.360 175.510 -0.398 0.000 1.312 98 N CA 0.423 53.217 53.050 -0.425 0.000 0.861 98 N CB 0.068 38.365 38.487 -0.317 0.000 1.217 98 N HN 0.356 nan 8.380 nan 0.000 0.504 99 L N -0.369 120.710 121.223 -0.239 0.000 3.865 99 L HA -0.224 4.117 4.340 0.001 0.000 0.408 99 L C -0.573 176.361 176.870 0.106 0.000 1.209 99 L CA 0.623 55.468 54.840 0.007 0.000 0.940 99 L CB -1.785 40.267 42.059 -0.012 0.000 1.971 99 L HN 0.238 nan 8.230 nan 0.000 0.899 100 D N 1.659 122.057 120.400 -0.003 0.000 2.455 100 D HA 0.169 4.809 4.640 0.001 0.000 0.241 100 D C 0.943 177.254 176.300 0.018 0.000 1.138 100 D CA 0.483 54.486 54.000 0.005 0.000 0.877 100 D CB 0.424 41.182 40.800 -0.070 0.000 1.187 100 D HN 0.219 nan 8.370 nan 0.000 0.451 101 R N 1.737 122.216 120.500 -0.036 0.000 3.332 101 R HA -0.203 4.138 4.340 0.001 0.000 0.263 101 R C -0.756 175.508 176.300 -0.059 0.000 1.053 101 R CA 0.419 56.401 56.100 -0.196 0.000 0.705 101 R CB -1.712 28.225 30.300 -0.605 0.000 1.166 101 R HN 0.427 nan 8.270 nan 0.000 0.427 102 D N 1.466 121.907 120.400 0.069 0.000 2.545 102 D HA 0.333 4.973 4.640 0.001 0.000 0.227 102 D C -0.159 176.119 176.300 -0.037 0.000 1.150 102 D CA 0.193 54.224 54.000 0.052 0.000 1.046 102 D CB 0.109 41.047 40.800 0.230 0.000 1.098 102 D HN 0.404 nan 8.370 nan 0.000 0.502 103 I N 0.865 121.352 120.570 -0.138 0.000 2.775 103 I HA 0.648 4.818 4.170 0.001 0.000 0.295 103 I C -1.894 174.198 176.117 -0.042 0.000 1.287 103 I CA -0.605 60.667 61.300 -0.047 0.000 1.029 103 I CB 1.761 39.766 38.000 0.008 0.000 1.282 103 I HN 0.238 nan 8.210 nan 0.000 0.426 104 A N 7.120 130.030 122.820 0.150 0.000 2.549 104 A HA 0.796 5.117 4.320 0.001 0.000 0.297 104 A C -2.063 175.777 177.584 0.426 0.000 1.061 104 A CA -0.532 51.691 52.037 0.312 0.000 0.690 104 A CB 1.760 20.848 19.000 0.147 0.000 1.287 104 A HN 0.640 nan 8.150 nan 0.000 0.402 105 L N 1.696 123.250 121.223 0.552 0.000 2.329 105 L HA 0.589 4.930 4.340 0.001 0.000 0.279 105 L C -0.973 176.213 176.870 0.526 0.000 1.014 105 L CA -0.512 54.637 54.840 0.515 0.000 0.814 105 L CB 1.596 43.907 42.059 0.420 0.000 1.257 105 L HN 0.616 nan 8.230 nan 0.000 0.424 106 L N 3.844 125.339 121.223 0.454 0.000 2.333 106 L HA 0.509 4.850 4.340 0.001 0.000 0.280 106 L C -0.319 176.656 176.870 0.176 0.000 1.004 106 L CA -0.605 54.394 54.840 0.265 0.000 0.820 106 L CB 1.778 43.935 42.059 0.163 0.000 1.247 106 L HN 0.501 nan 8.230 nan 0.000 0.416 107 K N 4.184 124.547 120.400 -0.061 0.000 2.240 107 K HA 0.523 4.844 4.320 0.001 0.000 0.271 107 K C -0.615 175.794 176.600 -0.318 0.000 1.018 107 K CA -0.605 55.370 56.287 -0.520 0.000 0.874 107 K CB 1.006 33.073 32.500 -0.721 0.000 1.098 107 K HN 0.539 nan 8.250 nan 0.000 0.458 108 L N 4.276 125.318 121.223 -0.302 0.000 2.452 108 L HA 0.084 4.425 4.340 0.001 0.000 0.267 108 L C 1.613 178.370 176.870 -0.188 0.000 1.188 108 L CA -0.041 54.695 54.840 -0.173 0.000 0.821 108 L CB 0.552 42.545 42.059 -0.109 0.000 1.102 108 L HN 0.768 nan 8.230 nan 0.000 0.470 109 K N 1.077 121.402 120.400 -0.126 0.000 2.025 109 K HA -0.035 4.286 4.320 0.001 0.000 0.207 109 K C 0.036 176.569 176.600 -0.112 0.000 1.049 109 K CA 1.416 57.633 56.287 -0.117 0.000 0.933 109 K CB 0.260 32.712 32.500 -0.080 0.000 0.714 109 K HN 0.474 nan 8.250 nan 0.000 0.438 110 K N 0.585 120.932 120.400 -0.089 0.000 2.375 110 K HA 0.321 4.642 4.320 0.001 0.000 0.249 110 K C -2.697 173.861 176.600 -0.071 0.000 0.942 110 K CA -2.221 54.020 56.287 -0.076 0.000 0.806 110 K CB 1.905 34.373 32.500 -0.053 0.000 1.227 110 K HN -0.081 nan 8.250 nan 0.000 0.430 111 P HA 0.017 nan 4.420 nan 0.000 0.271 111 P C -0.654 176.615 177.300 -0.051 0.000 1.218 111 P CA -0.419 62.644 63.100 -0.063 0.000 0.780 111 P CB 0.944 32.599 31.700 -0.076 0.000 0.901 112 V N 4.346 124.249 119.914 -0.018 0.000 2.439 112 V HA 0.359 4.479 4.120 0.001 0.000 0.282 112 V C -2.330 173.730 176.094 -0.057 0.000 1.039 112 V CA -2.590 59.721 62.300 0.017 0.000 0.913 112 V CB 1.057 32.947 31.823 0.113 0.000 0.983 112 V HN 0.461 nan 8.190 nan 0.000 0.460 113 P HA 0.264 nan 4.420 nan 0.000 0.271 113 P C -0.934 176.428 177.300 0.104 0.000 1.216 113 P CA -0.040 63.002 63.100 -0.096 0.000 0.771 113 P CB 0.237 31.923 31.700 -0.024 0.000 0.864 114 F N 0.991 120.974 119.950 0.054 0.000 2.378 114 F HA 0.532 5.060 4.527 0.002 0.000 0.319 114 F C 1.450 177.299 175.800 0.081 0.000 1.155 114 F CA -0.449 57.598 58.000 0.078 0.000 1.157 114 F CB 0.234 39.290 39.000 0.093 0.000 1.252 114 F HN 0.353 nan 8.300 nan 0.000 0.550 115 S N -0.893 114.981 115.700 0.288 0.000 2.757 115 S HA 0.325 4.795 4.470 0.001 0.000 0.285 115 S C -0.007 174.593 174.600 -0.001 0.000 1.196 115 S CA -0.752 57.530 58.200 0.136 0.000 0.856 115 S CB 1.222 64.512 63.200 0.149 0.000 1.212 115 S HN 0.352 nan 8.310 nan 0.000 0.516 116 D N 0.001 120.283 120.400 -0.196 0.000 2.218 116 D HA 0.021 4.662 4.640 0.001 0.000 0.204 116 D C 0.691 176.606 176.300 -0.642 0.000 0.976 116 D CA 1.567 55.275 54.000 -0.487 0.000 0.853 116 D CB -0.274 40.058 40.800 -0.781 0.000 0.939 116 D HN 0.603 nan 8.370 nan 0.000 0.481 117 Y N -0.615 119.674 120.300 -0.018 0.000 2.467 117 Y HA 0.370 4.921 4.550 0.001 0.000 0.250 117 Y C 0.638 176.519 175.900 -0.030 0.000 1.155 117 Y CA -0.210 57.861 58.100 -0.048 0.000 1.249 117 Y CB 0.798 39.240 38.460 -0.031 0.000 1.146 117 Y HN -0.199 nan 8.280 nan 0.000 0.524 118 I N 0.459 121.094 120.570 0.108 0.000 2.476 118 I HA 0.316 4.487 4.170 0.001 0.000 0.281 118 I C -1.264 174.886 176.117 0.054 0.000 1.040 118 I CA -0.455 60.915 61.300 0.117 0.000 1.094 118 I CB 1.340 39.463 38.000 0.206 0.000 1.219 118 I HN 0.042 nan 8.210 nan 0.000 0.450 119 H N 7.189 126.149 119.070 -0.182 0.000 3.086 119 H HA 0.403 4.960 4.556 0.001 0.000 0.353 119 H C -2.895 172.334 175.328 -0.165 0.000 1.134 119 H CA -1.048 54.774 56.048 -0.377 0.000 1.248 119 H CB 3.028 32.668 29.762 -0.203 0.000 1.878 119 H HN 0.192 nan 8.280 nan 0.000 0.527 120 P HA 0.104 nan 4.420 nan 0.000 0.274 120 P C -0.578 176.781 177.300 0.098 0.000 1.231 120 P CA -0.273 62.752 63.100 -0.125 0.000 0.790 120 P CB 1.718 33.277 31.700 -0.234 0.000 0.951 121 V N 2.699 122.622 119.914 0.015 0.000 2.837 121 V HA 0.259 4.380 4.120 0.001 0.000 0.310 121 V C -0.092 175.844 176.094 -0.264 0.000 1.059 121 V CA -0.482 61.587 62.300 -0.386 0.000 1.004 121 V CB 1.259 32.459 31.823 -1.038 0.000 1.045 121 V HN 0.699 nan 8.190 nan 0.000 0.465 122 C N 5.367 124.445 119.300 -0.369 0.000 2.539 122 C HA 0.475 4.936 4.460 0.001 0.000 0.392 122 C C 0.247 175.151 174.990 -0.143 0.000 1.269 122 C CA -0.845 57.966 59.018 -0.345 0.000 2.250 122 C CB -0.061 27.160 27.740 -0.865 0.000 2.584 122 C HN 0.728 nan 8.230 nan 0.000 0.589 123 L N 4.811 126.052 121.223 0.030 0.000 2.334 123 L HA 0.392 4.733 4.340 0.001 0.000 0.277 123 L C -1.736 175.355 176.870 0.367 0.000 1.075 123 L CA -1.305 53.642 54.840 0.178 0.000 0.804 123 L CB 1.173 43.318 42.059 0.142 0.000 1.174 123 L HN 0.477 nan 8.230 nan 0.000 0.438 124 P HA 0.105 nan 4.420 nan 0.000 0.272 124 P C -1.613 175.821 177.300 0.224 0.000 1.223 124 P CA -0.366 62.900 63.100 0.276 0.000 0.784 124 P CB 0.948 32.722 31.700 0.122 0.000 0.923 125 D N 0.359 120.732 120.400 -0.044 0.000 2.449 125 D HA 0.233 4.873 4.640 0.001 0.000 0.250 125 D C 1.073 177.060 176.300 -0.522 0.000 1.050 125 D CA -0.975 53.004 54.000 -0.035 0.000 1.024 125 D CB 0.840 41.648 40.800 0.013 0.000 1.218 125 D HN 0.175 nan 8.370 nan 0.000 0.566 126 K N -0.775 119.367 120.400 -0.431 0.000 2.044 126 K HA -0.265 4.056 4.320 0.001 0.000 0.210 126 K C 1.869 178.214 176.600 -0.425 0.000 1.049 126 K CA 1.619 57.561 56.287 -0.575 0.000 0.927 126 K CB -0.077 32.364 32.500 -0.099 0.000 0.713 126 K HN 0.424 nan 8.250 nan 0.000 0.443 127 Q N 0.596 120.237 119.800 -0.266 0.000 2.061 127 Q HA -0.107 4.233 4.340 0.001 0.000 0.204 127 Q C -0.113 175.720 176.000 -0.278 0.000 0.984 127 Q CA 1.587 57.260 55.803 -0.217 0.000 0.846 127 Q CB -0.506 28.141 28.738 -0.151 0.000 0.902 127 Q HN 0.284 nan 8.270 nan 0.000 0.421 128 T N 2.267 116.598 114.554 -0.372 0.000 2.784 128 T HA 0.221 4.572 4.350 0.001 0.000 0.291 128 T C 1.068 175.532 174.700 -0.394 0.000 0.942 128 T CA 0.473 62.306 62.100 -0.445 0.000 1.161 128 T CB 0.167 68.590 68.868 -0.742 0.000 0.885 128 T HN 0.444 nan 8.240 nan 0.000 0.534 129 L N 1.093 122.225 121.223 -0.151 0.000 3.495 129 L HA -0.154 4.187 4.340 0.001 0.000 0.412 129 L C 0.755 177.491 176.870 -0.224 0.000 0.717 129 L CA 0.312 55.118 54.840 -0.057 0.000 2.795 129 L CB -1.105 40.941 42.059 -0.022 0.000 0.936 129 L HN 0.449 nan 8.230 nan 0.000 0.674 130 L N 3.023 124.049 121.223 -0.328 0.000 2.437 130 L HA 0.255 4.595 4.340 0.001 0.000 0.243 130 L C 0.753 177.350 176.870 -0.456 0.000 1.346 130 L CA 0.664 55.247 54.840 -0.429 0.000 1.233 130 L CB -0.432 41.321 42.059 -0.510 0.000 1.436 130 L HN 0.131 nan 8.230 nan 0.000 0.416 131 R N 2.296 122.459 120.500 -0.561 0.000 2.795 131 R HA 0.785 5.126 4.340 0.001 0.000 0.275 131 R C -0.564 175.471 176.300 -0.442 0.000 0.981 131 R CA -0.620 55.135 56.100 -0.576 0.000 0.917 131 R CB 0.791 30.630 30.300 -0.768 0.000 1.202 131 R HN 0.202 nan 8.270 nan 0.000 0.469 132 A N 0.699 123.353 122.820 -0.276 0.000 2.584 132 A HA 0.352 4.673 4.320 0.001 0.000 0.239 132 A C 1.451 179.018 177.584 -0.029 0.000 1.043 132 A CA 1.326 53.275 52.037 -0.146 0.000 0.756 132 A CB -0.830 18.101 19.000 -0.115 0.000 0.963 132 A HN 1.442 nan 8.150 nan 0.000 0.511 133 G N 0.958 109.775 108.800 0.029 0.000 2.268 133 G HA2 -0.242 3.719 3.960 0.001 0.000 0.240 133 G HA3 -0.242 3.719 3.960 0.001 0.000 0.240 133 G C 0.103 175.151 174.900 0.246 0.000 1.010 133 G CA 0.427 45.604 45.100 0.129 0.000 0.618 133 G HN 0.840 nan 8.290 nan 0.000 0.516 134 Y N 2.139 122.406 120.300 -0.055 0.000 2.359 134 Y HA 0.528 5.079 4.550 0.001 0.000 0.330 134 Y C 1.192 177.085 175.900 -0.012 0.000 1.143 134 Y CA -0.637 57.438 58.100 -0.043 0.000 1.318 134 Y CB 0.659 39.077 38.460 -0.070 0.000 1.234 134 Y HN 0.117 nan 8.280 nan 0.000 0.522 135 K N 1.940 122.409 120.400 0.114 0.000 2.143 135 K HA 0.614 4.935 4.320 0.001 0.000 0.272 135 K C 0.336 176.945 176.600 0.015 0.000 1.001 135 K CA -0.480 55.848 56.287 0.069 0.000 0.915 135 K CB 1.186 33.713 32.500 0.046 0.000 1.047 135 K HN 0.871 nan 8.250 nan 0.000 0.458 136 G N 1.239 109.947 108.800 -0.153 0.000 2.600 136 G HA2 0.514 4.475 3.960 0.001 0.000 0.303 136 G HA3 0.514 4.475 3.960 0.001 0.000 0.303 136 G C -1.363 173.103 174.900 -0.723 0.000 1.253 136 G CA -0.658 43.996 45.100 -0.743 0.000 0.974 136 G HN 0.523 nan 8.290 nan 0.000 0.483 137 R N -0.298 119.823 120.500 -0.632 0.000 2.599 137 R HA 0.659 4.999 4.340 0.001 0.000 0.295 137 R C -1.553 174.556 176.300 -0.318 0.000 0.963 137 R CA -0.450 55.469 56.100 -0.302 0.000 0.883 137 R CB 2.126 32.411 30.300 -0.025 0.000 1.171 137 R HN 0.326 nan 8.270 nan 0.000 0.450 138 V N 2.935 122.736 119.914 -0.189 0.000 2.604 138 V HA 0.517 4.638 4.120 0.001 0.000 0.305 138 V C -0.299 175.733 176.094 -0.104 0.000 1.043 138 V CA -0.624 61.645 62.300 -0.051 0.000 0.888 138 V CB 2.076 33.958 31.823 0.099 0.000 0.995 138 V HN 1.020 nan 8.190 nan 0.000 0.429 139 T N 0.413 114.917 114.554 -0.083 0.000 2.916 139 T HA 0.976 5.327 4.350 0.001 0.000 0.292 139 T C -0.178 174.397 174.700 -0.207 0.000 1.055 139 T CA -0.354 61.623 62.100 -0.205 0.000 1.009 139 T CB 2.190 70.906 68.868 -0.254 0.000 1.118 139 T HN 1.447 nan 8.240 nan 0.000 0.497 140 G N -0.474 108.112 108.800 -0.356 0.000 2.328 140 G HA2 0.402 4.362 3.960 0.001 0.000 0.295 140 G HA3 0.402 4.362 3.960 0.001 0.000 0.295 140 G C -1.334 173.368 174.900 -0.330 0.000 1.413 140 G CA -0.865 44.055 45.100 -0.301 0.000 0.817 140 G HN 0.683 nan 8.290 nan 0.000 0.546 141 W N 1.112 122.414 121.300 0.003 0.000 2.926 141 W HA 0.390 5.051 4.660 0.002 0.000 0.419 141 W C 1.064 177.589 176.519 0.011 0.000 0.993 141 W CA -0.237 57.104 57.345 -0.007 0.000 2.025 141 W CB 0.936 30.395 29.460 -0.000 0.000 1.152 141 W HN 0.820 nan 8.180 nan 0.000 0.659 142 G N 1.501 110.419 108.800 0.197 0.000 2.684 142 G HA2 -0.008 3.952 3.960 0.001 0.000 0.255 142 G HA3 -0.008 3.952 3.960 0.001 0.000 0.255 142 G C 0.325 175.292 174.900 0.112 0.000 1.219 142 G CA -0.423 44.764 45.100 0.146 0.000 0.901 142 G HN -0.081 nan 8.290 nan 0.000 0.548 143 N N -0.552 118.210 118.700 0.103 0.000 2.407 143 N HA -0.004 4.737 4.740 0.001 0.000 0.250 143 N C 1.521 177.081 175.510 0.084 0.000 1.236 143 N CA -0.154 52.954 53.050 0.097 0.000 0.879 143 N CB 1.162 39.715 38.487 0.110 0.000 1.088 143 N HN 0.340 nan 8.380 nan 0.000 0.450 144 L N 0.570 121.843 121.223 0.082 0.000 2.395 144 L HA 0.027 4.368 4.340 0.001 0.000 0.218 144 L C 0.743 177.660 176.870 0.079 0.000 1.130 144 L CA 0.907 55.790 54.840 0.072 0.000 0.826 144 L CB -0.016 42.085 42.059 0.071 0.000 0.941 144 L HN 0.271 nan 8.230 nan 0.000 0.451 145 R N -1.095 119.462 120.500 0.094 0.000 2.739 145 R HA 0.123 4.464 4.340 0.001 0.000 0.271 145 R C 0.406 176.765 176.300 0.099 0.000 1.010 145 R CA -0.487 55.667 56.100 0.090 0.000 0.897 145 R CB 1.410 31.766 30.300 0.093 0.000 1.236 145 R HN -0.162 nan 8.270 nan 0.000 0.466 146 E N 0.456 120.703 120.200 0.077 0.000 2.097 146 E HA -0.146 4.204 4.350 0.001 0.000 0.196 146 E C 0.034 176.691 176.600 0.095 0.000 1.000 146 E CA 1.527 57.972 56.400 0.075 0.000 0.804 146 E CB 0.364 30.092 29.700 0.046 0.000 0.740 146 E HN 0.419 nan 8.360 nan 0.000 0.454 147 T N -1.993 112.610 114.554 0.081 0.000 2.787 147 T HA 0.436 4.787 4.350 0.001 0.000 0.297 147 T C -1.695 173.090 174.700 0.142 0.000 1.221 147 T CA -0.557 61.599 62.100 0.094 0.000 1.006 147 T CB 0.470 69.248 68.868 -0.150 0.000 1.328 147 T HN 0.364 nan 8.240 nan 0.000 0.509 148 W N 1.213 122.527 121.300 0.023 0.000 2.639 148 W HA 0.617 5.278 4.660 0.001 0.000 0.465 148 W C 0.902 177.432 176.519 0.019 0.000 1.742 148 W CA 0.178 57.536 57.345 0.022 0.000 1.798 148 W CB -0.106 29.367 29.460 0.021 0.000 1.950 148 W HN 1.001 nan 8.180 nan 0.000 0.713 149 E N -1.440 118.776 120.200 0.027 0.000 4.174 149 E HA -0.380 3.971 4.350 0.001 0.000 0.374 149 E C 0.797 177.446 176.600 0.081 0.000 0.582 149 E CA 1.601 58.041 56.400 0.067 0.000 1.359 149 E CB -2.290 27.472 29.700 0.103 0.000 1.820 149 E HN 0.869 nan 8.360 nan 0.000 0.388 150 I N -1.414 119.207 120.570 0.084 0.000 4.082 150 I HA 0.262 4.433 4.170 0.001 0.000 0.337 150 I C 0.278 176.438 176.117 0.071 0.000 1.352 150 I CA -0.478 60.881 61.300 0.098 0.000 1.097 150 I CB 0.255 38.349 38.000 0.157 0.000 1.048 150 I HN 0.014 nan 8.210 nan 0.000 0.393 151 Q N 4.677 124.504 119.800 0.044 0.000 2.314 151 Q HA 0.459 4.800 4.340 0.001 0.000 0.259 151 Q C -2.376 173.654 176.000 0.050 0.000 0.951 151 Q CA -2.094 53.734 55.803 0.043 0.000 0.909 151 Q CB 1.492 30.237 28.738 0.013 0.000 1.236 151 Q HN 0.197 nan 8.270 nan 0.000 0.444 152 P HA -0.019 nan 4.420 nan 0.000 0.275 152 P C 0.153 177.496 177.300 0.072 0.000 1.228 152 P CA -0.098 63.044 63.100 0.070 0.000 0.786 152 P CB 1.516 33.263 31.700 0.079 0.000 0.927 153 S N 1.550 117.280 115.700 0.049 0.000 2.458 153 S HA 0.096 4.567 4.470 0.001 0.000 0.223 153 S C 0.914 175.534 174.600 0.032 0.000 1.019 153 S CA 0.627 58.849 58.200 0.037 0.000 0.937 153 S CB -0.688 62.528 63.200 0.027 0.000 0.788 153 S HN 0.505 nan 8.310 nan 0.000 0.511 154 V N -1.655 118.263 119.914 0.005 0.000 3.160 154 V HA 0.710 4.831 4.120 0.001 0.000 0.310 154 V C -0.382 175.646 176.094 -0.110 0.000 1.181 154 V CA -1.584 60.648 62.300 -0.114 0.000 1.047 154 V CB 1.144 32.714 31.823 -0.422 0.000 1.068 154 V HN 0.270 nan 8.190 nan 0.000 0.441 155 L N 2.799 123.851 121.223 -0.285 0.000 2.615 155 L HA 0.239 4.580 4.340 0.001 0.000 0.284 155 L C 0.219 176.845 176.870 -0.406 0.000 1.237 155 L CA 1.246 55.694 54.840 -0.652 0.000 0.905 155 L CB -0.169 41.452 42.059 -0.731 0.000 1.149 155 L HN 0.850 nan 8.230 nan 0.000 0.499 156 Q N 4.075 123.631 119.800 -0.408 0.000 2.257 156 Q HA 0.609 4.950 4.340 0.001 0.000 0.262 156 Q C -0.943 174.810 176.000 -0.412 0.000 0.997 156 Q CA -0.567 55.041 55.803 -0.325 0.000 0.873 156 Q CB 2.336 30.937 28.738 -0.229 0.000 1.312 156 Q HN 0.592 nan 8.270 nan 0.000 0.450 157 V N 0.579 120.146 119.914 -0.579 0.000 2.876 157 V HA 0.842 4.963 4.120 0.001 0.000 0.312 157 V C -1.441 173.998 176.094 -1.092 0.000 1.085 157 V CA -0.638 61.257 62.300 -0.676 0.000 0.945 157 V CB 2.233 33.726 31.823 -0.550 0.000 1.017 157 V HN 0.545 nan 8.190 nan 0.000 0.428 158 V N 5.129 124.619 119.914 -0.706 0.000 3.048 158 V HA 0.667 4.787 4.120 0.001 0.000 0.303 158 V C -1.463 174.520 176.094 -0.185 0.000 1.214 158 V CA -0.668 61.265 62.300 -0.612 0.000 0.984 158 V CB 2.681 34.354 31.823 -0.251 0.000 1.054 158 V HN 1.037 nan 8.190 nan 0.000 0.430 159 N N 5.392 124.155 118.700 0.105 0.000 2.400 159 N HA 0.737 5.478 4.740 0.001 0.000 0.288 159 N C -1.267 174.341 175.510 0.164 0.000 1.024 159 N CA -0.208 52.937 53.050 0.158 0.000 0.894 159 N CB 1.939 40.608 38.487 0.303 0.000 1.173 159 N HN 0.606 nan 8.380 nan 0.000 0.487 160 L N 2.386 123.608 121.223 -0.003 0.000 2.422 160 L HA 0.568 4.909 4.340 0.001 0.000 0.264 160 L C -2.464 174.345 176.870 -0.102 0.000 0.984 160 L CA -1.883 52.876 54.840 -0.135 0.000 0.819 160 L CB 3.167 45.217 42.059 -0.016 0.000 1.330 160 L HN 0.260 nan 8.230 nan 0.000 0.410 161 P HA 0.305 nan 4.420 nan 0.000 0.290 161 P C -0.462 176.792 177.300 -0.076 0.000 1.276 161 P CA -0.346 62.683 63.100 -0.119 0.000 0.808 161 P CB 1.338 32.937 31.700 -0.168 0.000 0.966 162 I N 2.289 122.854 120.570 -0.008 0.000 2.692 162 I HA 0.067 4.238 4.170 0.001 0.000 0.284 162 I C 0.628 176.657 176.117 -0.147 0.000 1.159 162 I CA 0.028 61.273 61.300 -0.092 0.000 1.423 162 I CB 0.521 38.428 38.000 -0.156 0.000 1.380 162 I HN 0.067 nan 8.210 nan 0.000 0.580 163 V N 5.188 124.972 119.914 -0.218 0.000 2.581 163 V HA 0.200 4.321 4.120 0.001 0.000 0.303 163 V C -0.207 175.746 176.094 -0.234 0.000 1.041 163 V CA -0.886 61.233 62.300 -0.301 0.000 0.907 163 V CB 1.865 33.318 31.823 -0.618 0.000 0.994 163 V HN 0.653 nan 8.190 nan 0.000 0.442 164 E N 2.039 122.126 120.200 -0.189 0.000 2.442 164 E HA 0.034 4.385 4.350 0.001 0.000 0.262 164 E C 1.086 177.624 176.600 -0.102 0.000 1.004 164 E CA 0.215 56.541 56.400 -0.123 0.000 0.928 164 E CB 0.332 29.980 29.700 -0.086 0.000 0.937 164 E HN 0.513 nan 8.360 nan 0.000 0.446 165 R N 3.924 124.394 120.500 -0.050 0.000 2.091 165 R HA -0.131 4.209 4.340 0.001 0.000 0.238 165 R C -0.856 175.458 176.300 0.024 0.000 1.136 165 R CA 1.502 57.603 56.100 0.003 0.000 0.959 165 R CB -0.771 29.546 30.300 0.029 0.000 0.856 165 R HN 0.448 nan 8.270 nan 0.000 0.437 166 P HA -0.104 nan 4.420 nan 0.000 0.217 166 P C 1.178 178.501 177.300 0.038 0.000 1.150 166 P CA 0.993 64.110 63.100 0.029 0.000 0.832 166 P CB 0.112 31.822 31.700 0.017 0.000 0.787 167 V N -0.779 119.135 119.914 0.000 0.000 2.358 167 V HA -0.260 3.861 4.120 0.001 0.000 0.246 167 V C 2.480 178.596 176.094 0.036 0.000 1.047 167 V CA 1.846 64.147 62.300 0.002 0.000 1.035 167 V CB -1.431 30.338 31.823 -0.091 0.000 0.658 167 V HN 0.206 nan 8.190 nan 0.000 0.452 168 c N -0.046 118.542 118.600 -0.020 0.000 2.413 168 c HA -0.177 4.393 4.570 0.001 0.000 0.276 168 c C 2.754 177.028 174.090 0.307 0.000 1.236 168 c CA 1.075 57.466 56.329 0.102 0.000 1.735 168 c CB -1.001 41.549 42.510 0.067 0.000 2.031 168 c HN 0.532 nan 8.230 nan 0.000 0.474 169 K N 1.088 121.617 120.400 0.215 0.000 2.103 169 K HA -0.132 4.188 4.320 0.001 0.000 0.207 169 K C 2.130 178.830 176.600 0.166 0.000 1.048 169 K CA 1.645 58.045 56.287 0.189 0.000 0.930 169 K CB -0.293 32.281 32.500 0.123 0.000 0.716 169 K HN 0.519 nan 8.250 nan 0.000 0.444 170 A N 1.067 123.977 122.820 0.151 0.000 2.066 170 A HA -0.098 4.223 4.320 0.001 0.000 0.218 170 A C 2.011 179.692 177.584 0.162 0.000 1.157 170 A CA 1.580 53.696 52.037 0.132 0.000 0.670 170 A CB -0.354 18.712 19.000 0.111 0.000 0.804 170 A HN 0.355 nan 8.150 nan 0.000 0.453 171 S N -1.962 113.880 115.700 0.237 0.000 2.562 171 S HA 0.158 4.629 4.470 0.001 0.000 0.221 171 S C 0.619 175.355 174.600 0.228 0.000 0.975 171 S CA 0.814 59.164 58.200 0.250 0.000 0.918 171 S CB -0.344 63.086 63.200 0.384 0.000 0.772 171 S HN 0.488 nan 8.310 nan 0.000 0.531 172 T N 0.760 115.446 114.554 0.221 0.000 2.868 172 T HA 0.454 4.805 4.350 0.001 0.000 0.306 172 T C 0.481 175.246 174.700 0.108 0.000 1.224 172 T CA -0.900 61.310 62.100 0.184 0.000 1.012 172 T CB 1.619 70.639 68.868 0.253 0.000 1.221 172 T HN 0.341 nan 8.240 nan 0.000 0.499 173 R N 2.192 122.729 120.500 0.062 0.000 2.240 173 R HA 0.326 4.666 4.340 0.001 0.000 0.203 173 R C 0.750 177.035 176.300 -0.025 0.000 1.011 173 R CA 0.133 56.242 56.100 0.016 0.000 1.007 173 R CB -0.450 29.849 30.300 -0.003 0.000 0.911 173 R HN 0.486 nan 8.270 nan 0.000 0.468 174 I N 2.480 123.020 120.570 -0.050 0.000 2.692 174 I HA -0.010 4.161 4.170 0.001 0.000 0.284 174 I C 0.672 176.737 176.117 -0.088 0.000 1.159 174 I CA -0.307 60.904 61.300 -0.148 0.000 1.423 174 I CB 0.578 38.370 38.000 -0.346 0.000 1.380 174 I HN 0.147 nan 8.210 nan 0.000 0.580 175 R N 6.488 126.922 120.500 -0.110 0.000 2.343 175 R HA 0.212 4.553 4.340 0.001 0.000 0.326 175 R C -0.764 175.516 176.300 -0.034 0.000 1.055 175 R CA -0.531 55.533 56.100 -0.059 0.000 0.961 175 R CB 0.176 30.431 30.300 -0.074 0.000 0.978 175 R HN 0.413 nan 8.270 nan 0.000 0.443 176 I N 4.719 125.308 120.570 0.031 0.000 2.395 176 I HA 0.100 4.271 4.170 0.001 0.000 0.289 176 I C 1.094 177.266 176.117 0.092 0.000 1.023 176 I CA -0.021 61.338 61.300 0.098 0.000 1.350 176 I CB 0.964 39.078 38.000 0.189 0.000 1.409 176 I HN 0.690 nan 8.210 nan 0.000 0.507 177 T N 0.756 115.371 114.554 0.103 0.000 2.937 177 T HA 0.350 4.701 4.350 0.001 0.000 0.283 177 T C 0.620 175.386 174.700 0.110 0.000 1.012 177 T CA -0.630 61.515 62.100 0.074 0.000 0.997 177 T CB 1.588 70.480 68.868 0.041 0.000 1.136 177 T HN 0.415 nan 8.240 nan 0.000 0.551 178 D N 0.275 120.719 120.400 0.074 0.000 2.348 178 D HA 0.008 4.649 4.640 0.001 0.000 0.216 178 D C 1.092 177.447 176.300 0.092 0.000 0.970 178 D CA 0.502 54.551 54.000 0.082 0.000 0.889 178 D CB -0.174 40.643 40.800 0.028 0.000 0.912 178 D HN 0.436 nan 8.370 nan 0.000 0.524 179 N N 0.220 118.972 118.700 0.087 0.000 2.434 179 N HA 0.054 4.795 4.740 0.001 0.000 0.196 179 N C 0.208 175.855 175.510 0.228 0.000 1.183 179 N CA 0.271 53.382 53.050 0.103 0.000 0.849 179 N CB 0.240 38.745 38.487 0.030 0.000 0.992 179 N HN 0.379 nan 8.380 nan 0.000 0.460 180 M N -0.680 119.090 119.600 0.282 0.000 2.575 180 M HA 0.559 5.040 4.480 0.001 0.000 0.284 180 M C -1.197 175.320 176.300 0.363 0.000 1.253 180 M CA -1.174 54.305 55.300 0.297 0.000 0.861 180 M CB 2.377 35.156 32.600 0.298 0.000 1.733 180 M HN -0.122 nan 8.290 nan 0.000 0.462 181 F N -0.170 119.865 119.950 0.140 0.000 2.643 181 F HA 0.942 5.470 4.527 0.000 0.000 0.314 181 F C -1.018 174.707 175.800 -0.126 0.000 1.096 181 F CA -1.195 56.794 58.000 -0.019 0.000 0.953 181 F CB 1.129 40.022 39.000 -0.179 0.000 1.345 181 F HN 1.032 nan 8.300 nan 0.000 0.468 182 c N 1.611 120.130 118.600 -0.135 0.000 2.779 182 c HA 1.025 5.596 4.570 0.001 0.000 0.314 182 c C -0.670 173.274 174.090 -0.244 0.000 1.231 182 c CA -0.058 55.981 56.329 -0.482 0.000 1.652 182 c CB 0.847 42.655 42.510 -1.170 0.000 2.198 182 c HN 1.560 nan 8.230 nan 0.000 0.483 183 A N 1.583 124.302 122.820 -0.168 0.000 2.515 183 A HA 0.821 5.142 4.320 0.001 0.000 0.298 183 A C -1.114 176.490 177.584 0.034 0.000 1.059 183 A CA -0.462 51.526 52.037 -0.083 0.000 0.698 183 A CB 0.721 19.695 19.000 -0.042 0.000 1.289 183 A HN 0.846 nan 8.150 nan 0.000 0.404 184 F N 1.359 121.446 119.950 0.229 0.000 2.382 184 F HA 0.316 4.846 4.527 0.006 0.000 0.331 184 F C 1.683 177.637 175.800 0.255 0.000 1.121 184 F CA -0.388 57.727 58.000 0.193 0.000 1.183 184 F CB 0.958 40.034 39.000 0.127 0.000 1.207 184 F HN 0.553 nan 8.300 nan 0.000 0.555 185 K N 1.049 121.688 120.400 0.397 0.000 2.211 185 K HA -0.077 4.244 4.320 0.001 0.000 0.203 185 K C 0.320 177.050 176.600 0.216 0.000 1.050 185 K CA 0.625 57.105 56.287 0.322 0.000 0.945 185 K CB -0.296 32.338 32.500 0.223 0.000 0.732 185 K HN 0.592 nan 8.250 nan 0.000 0.451 186 K N 0.532 120.724 120.400 -0.347 0.000 2.406 186 K HA -0.256 4.065 4.320 0.001 0.000 0.443 186 K C -0.021 176.263 176.600 -0.525 0.000 2.139 186 K CA 1.248 57.179 56.287 -0.593 0.000 1.603 186 K CB 0.025 31.795 32.500 -1.218 0.000 0.989 186 K HN 0.189 nan 8.250 nan 0.000 0.477 187 R N -0.608 119.717 120.500 -0.291 0.000 2.905 187 R HA 0.789 5.129 4.340 0.001 0.000 0.260 187 R C -0.486 175.947 176.300 0.221 0.000 1.086 187 R CA -0.702 55.424 56.100 0.044 0.000 0.978 187 R CB 2.361 32.692 30.300 0.050 0.000 1.215 187 R HN 0.803 nan 8.270 nan 0.000 0.480 188 G N 0.715 109.699 108.800 0.308 0.000 2.352 188 G HA2 0.337 4.298 3.960 0.001 0.000 0.303 188 G HA3 0.337 4.298 3.960 0.001 0.000 0.303 188 G C -2.122 172.921 174.900 0.239 0.000 1.593 188 G CA -0.525 44.750 45.100 0.291 0.000 0.963 188 G HN 0.579 nan 8.290 nan 0.000 0.685 189 D N -0.988 119.506 120.400 0.158 0.000 2.926 189 D HA 0.679 5.320 4.640 0.001 0.000 0.282 189 D C 0.190 176.553 176.300 0.104 0.000 1.201 189 D CA 0.624 54.705 54.000 0.134 0.000 0.735 189 D CB 1.167 42.030 40.800 0.105 0.000 1.257 189 D HN 1.210 nan 8.370 nan 0.000 0.428 190 A N -0.079 122.806 122.820 0.108 0.000 2.259 190 A HA 0.765 5.086 4.320 0.001 0.000 0.278 190 A C -0.018 177.605 177.584 0.065 0.000 1.107 190 A CA -0.085 52.003 52.037 0.084 0.000 0.828 190 A CB 0.749 19.798 19.000 0.082 0.000 1.111 190 A HN 0.702 nan 8.150 nan 0.000 0.498 191 c N -1.344 117.298 118.600 0.069 0.000 3.336 191 c HA 0.586 5.156 4.570 0.001 0.000 0.339 191 c C -0.470 173.675 174.090 0.093 0.000 1.468 191 c CA -0.436 55.940 56.329 0.077 0.000 1.287 191 c CB 1.220 43.778 42.510 0.079 0.000 1.682 191 c HN 1.067 nan 8.230 nan 0.000 0.451 192 E N 0.480 120.739 120.200 0.100 0.000 2.729 192 E HA 0.375 4.726 4.350 0.001 0.000 0.246 192 E C 0.917 177.586 176.600 0.115 0.000 0.984 192 E CA 1.982 58.447 56.400 0.110 0.000 0.951 192 E CB -0.367 29.397 29.700 0.106 0.000 0.914 192 E HN 1.451 nan 8.360 nan 0.000 0.509 193 G N 4.673 113.550 108.800 0.128 0.000 2.278 193 G HA2 -0.228 3.733 3.960 0.001 0.000 0.210 193 G HA3 -0.228 3.733 3.960 0.001 0.000 0.210 193 G C 0.758 175.756 174.900 0.164 0.000 1.000 193 G CA 0.185 45.369 45.100 0.140 0.000 0.635 193 G HN 0.576 nan 8.290 nan 0.000 0.495 194 D N 1.370 121.855 120.400 0.142 0.000 2.333 194 D HA 0.361 5.001 4.640 0.001 0.000 0.208 194 D C 1.787 178.169 176.300 0.137 0.000 0.984 194 D CA 0.884 54.965 54.000 0.134 0.000 0.873 194 D CB -0.030 40.829 40.800 0.098 0.000 0.935 194 D HN 0.846 nan 8.370 nan 0.000 0.521 195 A N 0.217 123.123 122.820 0.143 0.000 2.587 195 A HA 0.340 4.660 4.320 0.001 0.000 0.235 195 A C 1.629 179.272 177.584 0.099 0.000 1.044 195 A CA 1.080 53.208 52.037 0.152 0.000 0.754 195 A CB -0.097 19.064 19.000 0.268 0.000 0.968 195 A HN 0.386 nan 8.150 nan 0.000 0.509 196 G N 1.471 110.322 108.800 0.085 0.000 2.241 196 G HA2 -0.018 3.942 3.960 0.001 0.000 0.244 196 G HA3 -0.018 3.942 3.960 0.001 0.000 0.244 196 G C 1.058 176.045 174.900 0.145 0.000 0.998 196 G CA 0.542 45.688 45.100 0.076 0.000 0.621 196 G HN 2.047 nan 8.290 nan 0.000 0.519 197 G N 0.862 109.761 108.800 0.164 0.000 2.651 197 G HA2 0.582 4.543 3.960 0.001 0.000 0.260 197 G HA3 0.582 4.543 3.960 0.001 0.000 0.260 197 G C -2.042 172.993 174.900 0.225 0.000 1.216 197 G CA -0.143 45.069 45.100 0.186 0.000 0.913 197 G HN 0.401 nan 8.290 nan 0.000 0.535 198 P HA 0.342 nan 4.420 nan 0.000 0.290 198 P C -1.510 175.966 177.300 0.293 0.000 1.275 198 P CA -0.658 62.596 63.100 0.258 0.000 0.841 198 P CB 1.729 33.549 31.700 0.199 0.000 1.042 199 F N 4.368 124.418 119.950 0.166 0.000 2.361 199 F HA 0.411 4.938 4.527 0.000 0.000 0.364 199 F C -0.594 175.270 175.800 0.106 0.000 1.117 199 F CA -0.628 57.425 58.000 0.088 0.000 1.071 199 F CB 0.719 39.680 39.000 -0.065 0.000 1.188 199 F HN 0.164 nan 8.300 nan 0.000 0.464 200 V N 4.379 124.263 119.914 -0.051 0.000 2.919 200 V HA 0.718 4.839 4.120 0.001 0.000 0.316 200 V C -0.674 175.484 176.094 0.106 0.000 1.077 200 V CA -0.957 61.405 62.300 0.103 0.000 0.977 200 V CB 2.059 33.972 31.823 0.149 0.000 1.039 200 V HN 0.836 nan 8.190 nan 0.000 0.441 201 M N 2.513 122.240 119.600 0.212 0.000 2.446 201 M HA 0.516 4.997 4.480 0.001 0.000 0.294 201 M C -0.923 175.345 176.300 -0.054 0.000 1.158 201 M CA -0.552 54.796 55.300 0.081 0.000 0.899 201 M CB 2.734 35.363 32.600 0.048 0.000 1.687 201 M HN 0.817 nan 8.290 nan 0.000 0.455 202 K N 1.461 121.577 120.400 -0.474 0.000 2.264 202 K HA 0.355 4.676 4.320 0.001 0.000 0.277 202 K C 0.249 176.631 176.600 -0.364 0.000 1.067 202 K CA -0.165 55.634 56.287 -0.814 0.000 0.900 202 K CB 1.368 32.963 32.500 -1.508 0.000 1.124 202 K HN 0.732 nan 8.250 nan 0.000 0.469 203 S N 3.993 119.600 115.700 -0.155 0.000 2.213 203 S HA -0.167 4.304 4.470 0.001 0.000 0.164 203 S C 0.782 175.311 174.600 -0.118 0.000 1.370 203 S CA 1.220 59.356 58.200 -0.107 0.000 2.315 203 S CB -0.465 62.724 63.200 -0.018 0.000 0.448 203 S HN 1.023 nan 8.310 nan 0.000 0.350 204 N N 0.862 119.568 118.700 0.011 0.000 2.231 204 N HA -0.388 4.353 4.740 0.001 0.000 0.232 204 N C 0.245 175.766 175.510 0.019 0.000 1.357 204 N CA 1.198 54.266 53.050 0.031 0.000 0.795 204 N CB -1.458 37.072 38.487 0.071 0.000 1.266 204 N HN 0.692 nan 8.380 nan 0.000 0.616 205 N N -1.083 117.606 118.700 -0.019 0.000 2.800 205 N HA -0.176 4.565 4.740 0.001 0.000 0.250 205 N C -0.880 174.588 175.510 -0.069 0.000 1.078 205 N CA 1.360 54.374 53.050 -0.060 0.000 0.804 205 N CB -0.569 37.903 38.487 -0.025 0.000 1.135 205 N HN 0.573 nan 8.380 nan 0.000 0.565 206 R N -0.969 119.515 120.500 -0.028 0.000 2.643 206 R HA 0.438 4.779 4.340 0.001 0.000 0.272 206 R C -0.551 175.681 176.300 -0.113 0.000 0.995 206 R CA -0.544 55.532 56.100 -0.040 0.000 1.032 206 R CB 0.635 30.875 30.300 -0.101 0.000 1.126 206 R HN 0.103 nan 8.270 nan 0.000 0.505 207 W N 1.431 122.662 121.300 -0.115 0.000 2.351 207 W HA 0.296 4.956 4.660 0.000 0.000 0.311 207 W C -0.509 175.774 176.519 -0.394 0.000 1.168 207 W CA 0.039 57.290 57.345 -0.157 0.000 1.200 207 W CB 0.562 29.901 29.460 -0.203 0.000 1.221 207 W HN 0.396 nan 8.180 nan 0.000 0.519 208 Y N 1.253 121.551 120.300 -0.003 0.000 2.429 208 Y HA 0.230 4.781 4.550 0.001 0.000 0.342 208 Y C 0.163 176.041 175.900 -0.037 0.000 1.004 208 Y CA -1.271 56.799 58.100 -0.050 0.000 1.075 208 Y CB 1.893 40.334 38.460 -0.032 0.000 1.214 208 Y HN 0.290 nan 8.280 nan 0.000 0.455 209 Q N 3.503 123.358 119.800 0.091 0.000 2.377 209 Q HA 0.212 4.552 4.340 0.001 0.000 0.249 209 Q C -0.028 176.109 176.000 0.229 0.000 1.005 209 Q CA -0.464 55.407 55.803 0.113 0.000 0.912 209 Q CB 0.644 29.404 28.738 0.037 0.000 1.223 209 Q HN 0.777 nan 8.270 nan 0.000 0.459 210 M N 1.834 121.607 119.600 0.289 0.000 2.435 210 M HA 0.262 4.742 4.480 0.001 0.000 0.265 210 M C 0.776 177.292 176.300 0.359 0.000 1.104 210 M CA 0.598 56.040 55.300 0.236 0.000 1.140 210 M CB -0.012 32.654 32.600 0.110 0.000 1.372 210 M HN 0.570 nan 8.290 nan 0.000 0.456 211 G N 0.159 109.245 108.800 0.477 0.000 2.695 211 G HA2 0.719 4.680 3.960 0.001 0.000 0.290 211 G HA3 0.719 4.680 3.960 0.001 0.000 0.290 211 G C -1.482 173.649 174.900 0.384 0.000 1.410 211 G CA -0.615 44.753 45.100 0.447 0.000 0.844 211 G HN 0.125 nan 8.290 nan 0.000 0.478 212 I N 0.706 121.465 120.570 0.314 0.000 2.436 212 I HA 0.257 4.428 4.170 0.001 0.000 0.289 212 I C 0.019 176.273 176.117 0.227 0.000 1.010 212 I CA -1.042 60.420 61.300 0.271 0.000 1.098 212 I CB 2.293 40.409 38.000 0.194 0.000 1.266 212 I HN 0.128 nan 8.210 nan 0.000 0.434 213 V N 5.291 125.337 119.914 0.220 0.000 2.509 213 V HA -0.049 4.072 4.120 0.001 0.000 0.297 213 V C 0.886 176.952 176.094 -0.045 0.000 1.014 213 V CA 0.737 62.999 62.300 -0.063 0.000 1.127 213 V CB 0.752 32.612 31.823 0.061 0.000 0.925 213 V HN 0.971 nan 8.190 nan 0.000 0.480 214 S N 5.153 120.741 115.700 -0.186 0.000 2.942 214 S HA 0.333 4.804 4.470 0.001 0.000 0.220 214 S C -0.028 174.710 174.600 0.229 0.000 0.945 214 S CA 0.026 58.309 58.200 0.139 0.000 0.851 214 S CB 0.497 63.811 63.200 0.189 0.000 0.820 214 S HN 0.879 nan 8.310 nan 0.000 0.624 215 W N -0.102 121.153 121.300 -0.074 0.000 3.066 215 W HA 0.663 5.324 4.660 0.002 0.000 0.330 215 W C -0.634 175.898 176.519 0.022 0.000 1.253 215 W CA -0.726 56.581 57.345 -0.063 0.000 1.187 215 W CB 0.369 29.758 29.460 -0.119 0.000 1.434 215 W HN 0.471 nan 8.180 nan 0.000 0.572 216 G N 0.394 109.335 108.800 0.234 0.000 2.660 216 G HA2 0.533 4.493 3.960 0.001 0.000 0.290 216 G HA3 0.533 4.493 3.960 0.001 0.000 0.290 216 G C -1.910 173.162 174.900 0.288 0.000 1.432 216 G CA -0.808 44.381 45.100 0.149 0.000 0.807 216 G HN 0.484 nan 8.290 nan 0.000 0.485 220 c N 0.246 118.875 118.600 0.047 0.000 3.290 220 c HA 0.845 5.415 4.570 0.001 0.000 0.206 220 c C 0.230 174.345 174.090 0.041 0.000 1.639 220 c CA -0.531 55.827 56.329 0.048 0.000 1.408 220 c CB -1.314 41.232 42.510 0.061 0.000 2.197 220 c HN 0.638 nan 8.230 nan 0.000 0.508 221 R N 0.920 121.414 120.500 -0.009 0.000 4.828 221 R HA 0.128 4.468 4.340 0.001 0.000 0.253 221 R C -1.271 174.988 176.300 -0.068 0.000 1.005 221 R CA -0.453 55.633 56.100 -0.025 0.000 1.405 221 R CB 0.681 30.970 30.300 -0.018 0.000 1.224 221 R HN 0.127 nan 8.270 nan 0.000 0.617 222 K N 0.986 121.358 120.400 -0.046 0.000 2.436 222 K HA 0.230 4.551 4.320 0.001 0.000 0.275 222 K C 1.155 177.688 176.600 -0.111 0.000 0.999 222 K CA 1.495 57.742 56.287 -0.065 0.000 0.980 222 K CB 1.002 33.494 32.500 -0.015 0.000 0.919 222 K HN 0.885 nan 8.250 nan 0.000 0.484 223 G N 1.965 110.646 108.800 -0.199 0.000 2.199 223 G HA2 -0.211 3.750 3.960 0.001 0.000 0.254 223 G HA3 -0.211 3.750 3.960 0.001 0.000 0.254 223 G C 0.101 174.779 174.900 -0.371 0.000 0.982 223 G CA 0.121 45.100 45.100 -0.200 0.000 0.632 223 G HN 0.442 nan 8.290 nan 0.000 0.529 224 K N -0.425 119.688 120.400 -0.479 0.000 2.221 224 K HA 0.789 5.110 4.320 0.001 0.000 0.243 224 K C -0.945 175.210 176.600 -0.741 0.000 0.968 224 K CA -0.611 55.436 56.287 -0.400 0.000 0.846 224 K CB 1.614 34.040 32.500 -0.124 0.000 1.141 224 K HN 0.204 nan 8.250 nan 0.000 0.434 225 Y N -1.579 118.700 120.300 -0.035 0.000 2.553 225 Y HA 0.418 4.968 4.550 0.000 0.000 0.347 225 Y C 0.712 176.418 175.900 -0.323 0.000 1.019 225 Y CA -1.111 56.873 58.100 -0.193 0.000 1.032 225 Y CB 1.850 40.111 38.460 -0.332 0.000 1.284 225 Y HN 0.686 nan 8.280 nan 0.000 0.466 226 G N 0.978 109.694 108.800 -0.140 0.000 2.444 226 G HA2 0.466 4.427 3.960 0.001 0.000 0.268 226 G HA3 0.466 4.427 3.960 0.001 0.000 0.268 226 G C -1.445 173.063 174.900 -0.653 0.000 1.203 226 G CA -0.144 44.783 45.100 -0.288 0.000 0.835 226 G HN 0.326 nan 8.290 nan 0.000 0.543 227 F N 0.143 119.567 119.950 -0.876 0.000 2.450 227 F HA 0.571 5.099 4.527 0.002 0.000 0.332 227 F C -0.422 174.735 175.800 -1.070 0.000 1.093 227 F CA -0.362 57.073 58.000 -0.941 0.000 1.003 227 F CB 2.110 40.208 39.000 -1.503 0.000 1.151 227 F HN 0.322 nan 8.300 nan 0.000 0.474 228 Y N -0.135 119.812 120.300 -0.588 0.000 2.499 228 Y HA 0.400 4.950 4.550 0.000 0.000 0.347 228 Y C 0.091 175.741 175.900 -0.416 0.000 0.987 228 Y CA -1.349 56.362 58.100 -0.649 0.000 1.044 228 Y CB 1.801 39.425 38.460 -1.393 0.000 1.245 228 Y HN 0.385 nan 8.280 nan 0.000 0.461 229 T N 2.627 117.181 114.554 0.000 0.000 2.814 229 T HA -0.019 4.332 4.350 0.001 0.000 0.297 229 T C -0.256 174.604 174.700 0.266 0.000 0.956 229 T CA -0.122 62.064 62.100 0.143 0.000 1.123 229 T CB -0.255 68.706 68.868 0.156 0.000 0.902 229 T HN 0.441 nan 8.240 nan 0.000 0.528 230 H N 4.913 124.135 119.070 0.254 0.000 3.205 230 H HA 0.156 4.713 4.556 0.002 0.000 0.262 230 H C 1.051 176.549 175.328 0.283 0.000 1.333 230 H CA -0.725 55.558 56.048 0.391 0.000 1.499 230 H CB -0.284 29.680 29.762 0.336 0.000 1.609 230 H HN 0.387 nan 8.280 nan 0.000 0.498 231 V N 5.859 126.078 119.914 0.508 0.000 2.282 231 V HA -0.310 3.810 4.120 0.001 0.000 0.249 231 V C 2.249 178.577 176.094 0.390 0.000 1.057 231 V CA 1.985 64.519 62.300 0.390 0.000 1.032 231 V CB -0.980 31.041 31.823 0.331 0.000 0.645 231 V HN 0.603 nan 8.190 nan 0.000 0.447 232 F N 1.375 121.533 119.950 0.347 0.000 2.120 232 F HA -0.200 4.328 4.527 0.001 0.000 0.300 232 F C 2.597 178.464 175.800 0.112 0.000 1.095 232 F CA 1.698 59.831 58.000 0.221 0.000 1.249 232 F CB -0.328 38.813 39.000 0.236 0.000 0.995 232 F HN -0.013 nan 8.300 nan 0.000 0.480 233 R N -0.296 120.173 120.500 -0.053 0.000 2.159 233 R HA -0.113 4.228 4.340 0.001 0.000 0.237 233 R C 1.477 177.705 176.300 -0.120 0.000 1.131 233 R CA 0.887 56.840 56.100 -0.244 0.000 0.982 233 R CB -0.693 29.421 30.300 -0.310 0.000 0.868 233 R HN 0.294 nan 8.270 nan 0.000 0.453 234 L N 0.262 121.497 121.223 0.019 0.000 2.700 234 L HA 0.145 4.486 4.340 0.001 0.000 0.234 234 L C 1.859 178.837 176.870 0.181 0.000 1.156 234 L CA 0.487 55.407 54.840 0.133 0.000 0.946 234 L CB -0.151 42.022 42.059 0.189 0.000 1.216 234 L HN -0.067 nan 8.230 nan 0.000 0.493 235 K N 0.144 120.552 120.400 0.014 0.000 2.103 235 K HA -0.168 4.153 4.320 0.001 0.000 0.207 235 K C 2.150 178.734 176.600 -0.026 0.000 1.048 235 K CA 1.433 57.713 56.287 -0.012 0.000 0.930 235 K CB 0.143 32.560 32.500 -0.139 0.000 0.716 235 K HN 0.100 nan 8.250 nan 0.000 0.444 236 R N -1.051 119.424 120.500 -0.042 0.000 2.096 236 R HA -0.141 4.200 4.340 0.001 0.000 0.235 236 R C 1.894 178.196 176.300 0.005 0.000 1.127 236 R CA 1.825 57.903 56.100 -0.036 0.000 0.968 236 R CB -0.479 29.802 30.300 -0.031 0.000 0.861 236 R HN 0.445 nan 8.270 nan 0.000 0.440 237 W N 0.923 122.179 121.300 -0.074 0.000 2.388 237 W HA -0.075 4.586 4.660 0.001 0.000 0.294 237 W C 1.424 177.869 176.519 -0.123 0.000 1.212 237 W CA 1.143 58.432 57.345 -0.094 0.000 1.271 237 W CB -0.157 29.274 29.460 -0.047 0.000 1.126 237 W HN -0.044 nan 8.180 nan 0.000 0.535 238 I N 0.613 121.088 120.570 -0.158 0.000 2.226 238 I HA -0.368 3.803 4.170 0.001 0.000 0.245 238 I C 2.720 178.525 176.117 -0.519 0.000 1.100 238 I CA 2.043 63.075 61.300 -0.448 0.000 1.374 238 I CB -0.792 37.139 38.000 -0.115 0.000 1.057 238 I HN 0.165 nan 8.210 nan 0.000 0.413 239 Q N 1.534 121.138 119.800 -0.327 0.000 2.050 239 Q HA -0.279 4.062 4.340 0.001 0.000 0.202 239 Q C 2.301 178.080 176.000 -0.369 0.000 0.980 239 Q CA 1.778 57.398 55.803 -0.306 0.000 0.840 239 Q CB -0.073 28.554 28.738 -0.186 0.000 0.898 239 Q HN 0.349 nan 8.270 nan 0.000 0.424 240 K N -0.209 119.975 120.400 -0.360 0.000 2.032 240 K HA -0.158 4.163 4.320 0.001 0.000 0.209 240 K C 1.984 178.302 176.600 -0.470 0.000 1.048 240 K CA 1.686 57.764 56.287 -0.349 0.000 0.927 240 K CB -0.082 32.253 32.500 -0.276 0.000 0.712 240 K HN 0.167 nan 8.250 nan 0.000 0.441 241 V N 1.351 120.836 119.914 -0.714 0.000 2.261 241 V HA -0.259 3.862 4.120 0.001 0.000 0.246 241 V C 2.345 178.031 176.094 -0.681 0.000 1.047 241 V CA 1.613 63.448 62.300 -0.774 0.000 1.015 241 V CB -0.374 30.775 31.823 -1.122 0.000 0.642 241 V HN 0.258 nan 8.190 nan 0.000 0.446 242 I N 1.486 121.570 120.570 -0.810 0.000 2.163 242 I HA -0.256 3.915 4.170 0.001 0.000 0.243 242 I C 2.317 178.052 176.117 -0.637 0.000 1.085 242 I CA 2.187 63.000 61.300 -0.812 0.000 1.347 242 I CB -0.678 36.793 38.000 -0.881 0.000 1.044 242 I HN 0.568 nan 8.210 nan 0.000 0.408 243 D N -0.342 119.738 120.400 -0.534 0.000 2.347 243 D HA -0.182 4.459 4.640 0.001 0.000 0.215 243 D C 1.848 177.860 176.300 -0.480 0.000 0.976 243 D CA 0.725 54.420 54.000 -0.509 0.000 0.884 243 D CB -0.106 40.499 40.800 -0.324 0.000 0.915 243 D HN 0.502 nan 8.370 nan 0.000 0.526 244 Q N -1.076 118.487 119.800 -0.395 0.000 2.349 244 Q HA 0.052 4.393 4.340 0.001 0.000 0.209 244 Q C -0.278 175.688 176.000 -0.055 0.000 0.920 244 Q CA -0.062 55.609 55.803 -0.221 0.000 0.901 244 Q CB 0.479 29.098 28.738 -0.198 0.000 1.021 244 Q HN 0.103 nan 8.270 nan 0.000 0.519 245 F N -0.262 119.603 119.950 -0.141 0.000 3.006 245 F HA -0.162 4.366 4.527 0.001 0.000 0.318 245 F C 0.596 176.233 175.800 -0.271 0.000 0.936 245 F CA 0.967 58.940 58.000 -0.044 0.000 1.151 245 F CB -1.873 37.189 39.000 0.104 0.000 1.212 245 F HN 0.291 nan 8.300 nan 0.000 0.687 246 G N 0.000 108.511 108.800 -0.481 0.000 5.446 246 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 246 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 246 G CA 0.000 44.777 45.100 -0.539 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925