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 1xmn_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.134 176.117 0.029 0.000 1.063 16 I CA 0.000 61.315 61.300 0.025 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 17 V N 5.660 125.600 119.914 0.043 0.000 2.427 17 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 17 V C 0.721 176.842 176.094 0.045 0.000 1.034 17 V CA -0.363 61.962 62.300 0.041 0.000 0.893 17 V CB 1.389 33.238 31.823 0.044 0.000 0.982 17 V HN 0.852 nan 8.190 nan 0.000 0.452 18 E N 1.701 121.921 120.200 0.034 0.000 2.637 18 E HA -0.176 4.173 4.350 -0.000 0.000 0.265 18 E C 0.516 177.137 176.600 0.036 0.000 1.073 18 E CA 1.021 57.442 56.400 0.034 0.000 0.778 18 E CB -1.149 28.578 29.700 0.043 0.000 1.362 18 E HN 1.011 nan 8.360 nan 0.000 0.413 19 G N -0.244 108.569 108.800 0.023 0.000 2.857 19 G HA2 0.737 4.696 3.960 -0.000 0.000 0.217 19 G HA3 0.737 4.696 3.960 -0.000 0.000 0.217 19 G C -0.094 174.805 174.900 -0.001 0.000 1.357 19 G CA 0.367 45.474 45.100 0.012 0.000 1.033 19 G HN 0.405 nan 8.290 nan 0.000 0.571 20 S N -1.350 114.339 115.700 -0.017 0.000 2.638 20 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 20 S C -1.743 172.833 174.600 -0.039 0.000 1.157 20 S CA -0.836 57.352 58.200 -0.018 0.000 0.826 20 S CB 1.813 65.009 63.200 -0.006 0.000 1.139 20 S HN 0.345 nan 8.310 nan 0.000 0.474 21 D N 1.763 122.147 120.400 -0.027 0.000 2.493 21 D HA 0.495 5.135 4.640 -0.000 0.000 0.240 21 D C 0.582 176.872 176.300 -0.017 0.000 1.142 21 D CA 0.622 54.603 54.000 -0.031 0.000 0.872 21 D CB 0.674 41.481 40.800 0.012 0.000 1.173 21 D HN 0.870 nan 8.370 nan 0.000 0.467 22 A N 2.995 125.791 122.820 -0.040 0.000 2.366 22 A HA 0.232 4.552 4.320 -0.000 0.000 0.249 22 A C 0.497 178.143 177.584 0.104 0.000 1.084 22 A CA -0.393 51.632 52.037 -0.019 0.000 0.794 22 A CB 0.342 19.285 19.000 -0.096 0.000 1.034 22 A HN 0.566 nan 8.150 nan 0.000 0.491 23 E N 0.473 120.683 120.200 0.016 0.000 2.318 23 E HA 0.283 4.633 4.350 -0.000 0.000 0.265 23 E C -0.323 176.238 176.600 -0.065 0.000 1.069 23 E CA -0.732 55.660 56.400 -0.014 0.000 0.893 23 E CB 0.666 30.337 29.700 -0.047 0.000 1.076 23 E HN 0.467 nan 8.360 nan 0.000 0.414 24 I N 1.967 122.435 120.570 -0.170 0.000 2.668 24 I HA -0.041 4.129 4.170 -0.000 0.000 0.285 24 I C 1.517 177.584 176.117 -0.084 0.000 1.168 24 I CA 1.055 62.237 61.300 -0.196 0.000 1.424 24 I CB -0.622 37.275 38.000 -0.171 0.000 1.377 24 I HN 0.937 nan 8.210 nan 0.000 0.560 25 G N 5.480 114.259 108.800 -0.035 0.000 2.168 25 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.263 25 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.263 25 G C 1.028 175.765 174.900 -0.271 0.000 0.977 25 G CA 0.681 45.705 45.100 -0.127 0.000 0.659 25 G HN 0.639 nan 8.290 nan 0.000 0.533 26 M N 0.110 119.560 119.600 -0.251 0.000 2.213 26 M HA 0.158 4.638 4.480 -0.000 0.000 0.263 26 M C 1.465 177.409 176.300 -0.595 0.000 1.062 26 M CA 2.067 57.163 55.300 -0.339 0.000 1.105 26 M CB 0.186 32.649 32.600 -0.228 0.000 1.385 26 M HN 0.396 nan 8.290 nan 0.000 0.417 27 S N 0.366 115.693 115.700 -0.622 0.000 2.235 27 S HA 0.331 4.801 4.470 -0.000 0.000 0.152 27 S C -1.908 172.117 174.600 -0.958 0.000 1.649 27 S CA -1.336 56.274 58.200 -0.983 0.000 1.277 27 S CB 0.525 63.393 63.200 -0.553 0.000 1.299 27 S HN 0.237 nan 8.310 nan 0.000 0.388 28 P HA -0.020 nan 4.420 nan 0.000 0.228 28 P C 0.617 177.748 177.300 -0.281 0.000 1.151 28 P CA 0.662 63.464 63.100 -0.496 0.000 0.770 28 P CB -0.306 31.167 31.700 -0.379 0.000 0.786 29 W N -1.089 120.206 121.300 -0.008 0.000 3.278 29 W HA 0.470 5.130 4.660 -0.000 0.000 0.308 29 W C 0.546 177.097 176.519 0.054 0.000 1.253 29 W CA -0.819 56.531 57.345 0.008 0.000 1.759 29 W CB -1.432 28.016 29.460 -0.020 0.000 1.093 29 W HN -0.168 nan 8.180 nan 0.000 0.648 30 Q N 1.994 121.825 119.800 0.052 0.000 2.337 30 Q HA 0.340 4.680 4.340 -0.000 0.000 0.270 30 Q C -0.712 175.430 176.000 0.238 0.000 1.002 30 Q CA 0.308 56.202 55.803 0.152 0.000 0.888 30 Q CB 0.968 29.729 28.738 0.038 0.000 1.222 30 Q HN 0.119 nan 8.270 nan 0.000 0.400 31 V N 4.996 125.073 119.914 0.272 0.000 2.789 31 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 31 V C -0.515 175.736 176.094 0.261 0.000 1.073 31 V CA -0.814 61.636 62.300 0.251 0.000 0.921 31 V CB 2.160 34.106 31.823 0.205 0.000 1.009 31 V HN 0.842 nan 8.190 nan 0.000 0.426 32 M N 4.485 124.204 119.600 0.198 0.000 2.268 32 M HA 0.535 5.014 4.480 -0.000 0.000 0.344 32 M C -0.987 175.346 176.300 0.055 0.000 1.106 32 M CA -0.400 54.947 55.300 0.078 0.000 1.010 32 M CB 1.952 34.531 32.600 -0.034 0.000 1.649 32 M HN 0.397 nan 8.290 nan 0.000 0.443 33 L N 3.911 125.097 121.223 -0.062 0.000 2.265 33 L HA 0.554 4.893 4.340 -0.000 0.000 0.289 33 L C -1.653 175.124 176.870 -0.155 0.000 1.033 33 L CA -0.295 54.532 54.840 -0.022 0.000 0.814 33 L CB 0.582 42.633 42.059 -0.013 0.000 1.203 33 L HN 0.632 nan 8.230 nan 0.000 0.423 34 F N 3.948 123.896 119.950 -0.003 0.000 2.492 34 F HA 0.528 5.055 4.527 -0.000 0.000 0.327 34 F C 0.656 176.450 175.800 -0.010 0.000 1.079 34 F CA -0.443 57.548 58.000 -0.015 0.000 0.967 34 F CB 1.712 40.694 39.000 -0.030 0.000 1.169 34 F HN 0.471 nan 8.300 nan 0.000 0.472 35 R N 0.264 120.886 120.500 0.203 0.000 2.523 35 R HA 0.433 4.773 4.340 -0.000 0.000 0.229 35 R C -0.169 176.203 176.300 0.120 0.000 1.265 35 R CA -0.593 55.575 56.100 0.114 0.000 1.081 35 R CB 1.033 31.374 30.300 0.068 0.000 1.540 35 R HN 0.607 nan 8.270 nan 0.000 0.560 36 S N 1.622 117.335 115.700 0.022 0.000 2.498 36 S HA 0.190 4.660 4.470 -0.000 0.000 0.281 36 S C -1.901 172.709 174.600 0.015 0.000 1.265 36 S CA -1.366 56.843 58.200 0.014 0.000 1.071 36 S CB 0.359 63.560 63.200 0.003 0.000 0.894 36 S HN 0.388 nan 8.310 nan 0.000 0.491 37 P HA 0.123 nan 4.420 nan 0.000 0.275 37 P C -0.667 176.656 177.300 0.039 0.000 1.228 37 P CA -0.577 62.535 63.100 0.021 0.000 0.786 37 P CB 0.404 32.115 31.700 0.017 0.000 0.927 38 Q N 1.514 121.337 119.800 0.039 0.000 2.308 38 Q HA -0.037 4.303 4.340 -0.000 0.000 0.313 38 Q C -0.362 175.705 176.000 0.111 0.000 1.075 38 Q CA 0.933 56.778 55.803 0.070 0.000 0.995 38 Q CB 0.158 28.916 28.738 0.034 0.000 1.107 38 Q HN 0.546 nan 8.270 nan 0.000 0.380 39 E N 4.174 124.490 120.200 0.194 0.000 2.537 39 E HA 0.148 4.498 4.350 -0.000 0.000 0.301 39 E C -2.053 174.592 176.600 0.076 0.000 0.990 39 E CA -0.765 55.719 56.400 0.140 0.000 0.828 39 E CB 0.759 30.495 29.700 0.060 0.000 1.243 39 E HN 0.564 nan 8.360 nan 0.000 0.414 40 L N 6.288 127.429 121.223 -0.137 0.000 2.325 40 L HA 0.269 4.609 4.340 -0.000 0.000 0.284 40 L C -0.056 176.630 176.870 -0.307 0.000 1.089 40 L CA 0.373 54.822 54.840 -0.651 0.000 0.836 40 L CB 0.276 41.960 42.059 -0.625 0.000 1.184 40 L HN 0.840 nan 8.230 nan 0.000 0.444 41 L N 3.683 124.745 121.223 -0.268 0.000 2.084 41 L HA 0.100 4.439 4.340 -0.000 0.000 0.202 41 L C 0.652 177.474 176.870 -0.079 0.000 1.074 41 L CA 0.584 55.355 54.840 -0.114 0.000 0.757 41 L CB -0.143 41.875 42.059 -0.069 0.000 0.918 41 L HN 0.614 nan 8.230 nan 0.000 0.444 42 c N -2.350 116.193 118.600 -0.095 0.000 3.292 42 c HA 0.667 5.237 4.570 -0.000 0.000 0.369 42 c C 0.427 174.523 174.090 0.009 0.000 1.664 42 c CA -0.848 55.464 56.329 -0.027 0.000 1.204 42 c CB 0.951 43.439 42.510 -0.037 0.000 1.978 42 c HN 0.430 nan 8.230 nan 0.000 0.435 43 G N -0.319 108.523 108.800 0.069 0.000 2.552 43 G HA2 0.897 4.857 3.960 -0.000 0.000 0.318 43 G HA3 0.897 4.857 3.960 -0.000 0.000 0.318 43 G C -0.854 174.117 174.900 0.119 0.000 1.240 43 G CA 0.323 45.505 45.100 0.136 0.000 1.002 43 G HN 1.649 nan 8.290 nan 0.000 0.493 44 A N -1.113 121.803 122.820 0.161 0.000 2.483 44 A HA 0.812 5.132 4.320 -0.000 0.000 0.294 44 A C -0.531 177.174 177.584 0.203 0.000 1.077 44 A CA 0.175 52.309 52.037 0.161 0.000 0.633 44 A CB 0.892 19.979 19.000 0.145 0.000 1.318 44 A HN 2.131 nan 8.150 nan 0.000 0.455 45 S N -0.579 115.246 115.700 0.208 0.000 2.549 45 S HA 0.686 5.156 4.470 -0.000 0.000 0.280 45 S C -1.215 173.522 174.600 0.228 0.000 1.109 45 S CA -0.576 57.769 58.200 0.243 0.000 0.905 45 S CB 1.450 64.783 63.200 0.221 0.000 1.081 45 S HN 1.815 nan 8.310 nan 0.000 0.477 46 L N 3.360 124.737 121.223 0.256 0.000 2.281 46 L HA 0.542 4.882 4.340 -0.000 0.000 0.285 46 L C 0.567 177.542 176.870 0.175 0.000 1.074 46 L CA -0.339 54.636 54.840 0.226 0.000 0.817 46 L CB 0.467 42.663 42.059 0.228 0.000 1.168 46 L HN 0.865 nan 8.230 nan 0.000 0.434 47 I N 1.136 121.813 120.570 0.178 0.000 4.139 47 I HA 0.416 4.586 4.170 -0.000 0.000 0.335 47 I C 0.240 176.443 176.117 0.145 0.000 1.327 47 I CA 0.200 61.570 61.300 0.117 0.000 1.112 47 I CB 0.074 38.140 38.000 0.110 0.000 1.058 47 I HN 0.600 nan 8.210 nan 0.000 0.396 48 S N 0.556 116.404 115.700 0.246 0.000 2.643 48 S HA 0.133 4.603 4.470 -0.000 0.000 0.266 48 S C -0.085 174.755 174.600 0.400 0.000 1.130 48 S CA -0.053 58.344 58.200 0.329 0.000 0.817 48 S CB 0.953 64.352 63.200 0.332 0.000 1.107 48 S HN 0.276 nan 8.310 nan 0.000 0.471 49 D N 0.350 120.978 120.400 0.379 0.000 2.350 49 D HA -0.029 4.610 4.640 -0.000 0.000 0.216 49 D C 1.113 177.464 176.300 0.085 0.000 0.968 49 D CA 0.657 54.758 54.000 0.170 0.000 0.894 49 D CB -0.096 40.581 40.800 -0.206 0.000 0.909 49 D HN 0.449 nan 8.370 nan 0.000 0.520 50 R N -1.626 118.929 120.500 0.092 0.000 2.521 50 R HA 0.171 4.511 4.340 -0.000 0.000 0.289 50 R C -0.527 175.579 176.300 -0.324 0.000 0.936 50 R CA -0.144 55.877 56.100 -0.132 0.000 1.089 50 R CB 0.390 30.558 30.300 -0.219 0.000 1.348 50 R HN 0.132 nan 8.270 nan 0.000 0.536 51 W N 0.461 121.816 121.300 0.091 0.000 2.702 51 W HA 0.521 5.180 4.660 -0.000 0.000 0.331 51 W C -0.452 176.129 176.519 0.103 0.000 1.049 51 W CA -0.692 56.703 57.345 0.084 0.000 1.230 51 W CB 1.762 31.252 29.460 0.049 0.000 1.408 51 W HN -0.410 nan 8.180 nan 0.000 0.492 52 V N 4.480 124.601 119.914 0.346 0.000 2.588 52 V HA 0.435 4.554 4.120 -0.000 0.000 0.304 52 V C -0.881 175.375 176.094 0.272 0.000 1.042 52 V CA -1.045 61.412 62.300 0.261 0.000 0.877 52 V CB 1.579 33.515 31.823 0.189 0.000 0.996 52 V HN 0.367 nan 8.190 nan 0.000 0.425 53 L N 4.222 125.584 121.223 0.232 0.000 2.322 53 L HA 0.905 5.245 4.340 -0.000 0.000 0.279 53 L C 0.018 176.999 176.870 0.184 0.000 1.036 53 L CA 0.956 55.928 54.840 0.220 0.000 0.807 53 L CB 1.903 44.083 42.059 0.201 0.000 1.226 53 L HN 0.881 nan 8.230 nan 0.000 0.433 54 T N 2.518 117.172 114.554 0.165 0.000 2.648 54 T HA 0.774 5.124 4.350 -0.000 0.000 0.304 54 T C -1.554 173.181 174.700 0.058 0.000 1.312 54 T CA -0.043 62.119 62.100 0.103 0.000 1.023 54 T CB 0.983 69.895 68.868 0.073 0.000 1.612 54 T HN 0.866 nan 8.240 nan 0.000 0.487 55 A N 0.706 123.505 122.820 -0.035 0.000 2.309 55 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 55 A C 1.505 178.960 177.584 -0.217 0.000 1.165 55 A CA 0.273 52.240 52.037 -0.117 0.000 0.821 55 A CB 0.354 19.225 19.000 -0.215 0.000 1.102 55 A HN 1.259 nan 8.150 nan 0.000 0.500 56 A N 1.483 124.137 122.820 -0.276 0.000 1.986 56 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 56 A C 1.799 179.133 177.584 -0.416 0.000 1.171 56 A CA 1.963 53.717 52.037 -0.472 0.000 0.640 56 A CB -1.030 17.343 19.000 -1.045 0.000 0.811 56 A HN 1.079 nan 8.150 nan 0.000 0.451 57 H N -2.039 116.891 119.070 -0.232 0.000 2.495 57 H HA -0.061 4.495 4.556 -0.001 0.000 0.287 57 H C 1.960 177.293 175.328 0.008 0.000 1.033 57 H CA 1.266 57.318 56.048 0.007 0.000 1.307 57 H CB -0.914 28.939 29.762 0.152 0.000 1.401 57 H HN 0.425 nan 8.280 nan 0.000 0.555 58 c N 1.452 119.855 118.600 -0.329 0.000 2.410 58 c HA 0.060 4.630 4.570 -0.000 0.000 0.281 58 c C 1.566 175.618 174.090 -0.064 0.000 1.318 58 c CA 0.184 56.409 56.329 -0.174 0.000 1.776 58 c CB -0.972 41.412 42.510 -0.210 0.000 1.942 58 c HN 0.338 nan 8.230 nan 0.000 0.508 59 L N -0.628 120.554 121.223 -0.068 0.000 2.332 59 L HA 0.422 4.762 4.340 -0.000 0.000 0.269 59 L C 0.385 177.239 176.870 -0.027 0.000 1.016 59 L CA -0.044 54.773 54.840 -0.038 0.000 0.809 59 L CB 0.922 42.959 42.059 -0.037 0.000 1.280 59 L HN -0.096 nan 8.230 nan 0.000 0.447 60 T N -1.070 113.470 114.554 -0.024 0.000 2.927 60 T HA 0.157 4.506 4.350 -0.000 0.000 0.281 60 T C 0.839 175.523 174.700 -0.027 0.000 0.998 60 T CA -0.381 61.701 62.100 -0.030 0.000 1.019 60 T CB 1.252 70.102 68.868 -0.030 0.000 1.061 60 T HN 0.651 nan 8.240 nan 0.000 0.518 61 E N 1.632 121.810 120.200 -0.038 0.000 2.086 61 E HA -0.177 4.173 4.350 -0.000 0.000 0.200 61 E C 1.798 178.387 176.600 -0.019 0.000 1.012 61 E CA 2.078 58.458 56.400 -0.033 0.000 0.812 61 E CB -0.249 29.421 29.700 -0.050 0.000 0.743 61 E HN 0.664 nan 8.360 nan 0.000 0.453 62 N N 0.288 118.976 118.700 -0.020 0.000 2.520 62 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 62 N C 0.469 175.976 175.510 -0.006 0.000 1.068 62 N CA 0.519 53.561 53.050 -0.014 0.000 0.911 62 N CB 0.139 38.617 38.487 -0.016 0.000 0.961 62 N HN 0.154 nan 8.380 nan 0.000 0.446 63 D N 0.314 120.712 120.400 -0.004 0.000 2.347 63 D HA 0.080 4.720 4.640 -0.000 0.000 0.213 63 D C 0.456 176.767 176.300 0.019 0.000 0.985 63 D CA 0.639 54.642 54.000 0.004 0.000 0.879 63 D CB 0.568 41.369 40.800 0.001 0.000 0.919 63 D HN 0.243 nan 8.370 nan 0.000 0.526 64 L N -0.181 121.055 121.223 0.022 0.000 2.279 64 L HA 0.597 4.936 4.340 -0.000 0.000 0.262 64 L C -0.461 176.439 176.870 0.049 0.000 1.019 64 L CA -0.910 53.957 54.840 0.045 0.000 0.823 64 L CB 2.175 44.260 42.059 0.042 0.000 1.358 64 L HN -0.300 nan 8.230 nan 0.000 0.432 65 L N 0.840 122.115 121.223 0.086 0.000 2.518 65 L HA 0.681 5.021 4.340 -0.000 0.000 0.257 65 L C -1.004 175.950 176.870 0.141 0.000 0.980 65 L CA -0.968 53.920 54.840 0.081 0.000 0.837 65 L CB 2.590 44.677 42.059 0.047 0.000 1.410 65 L HN 0.396 nan 8.230 nan 0.000 0.410 66 V N -0.405 119.580 119.914 0.118 0.000 2.815 66 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 66 V C -0.688 175.493 176.094 0.146 0.000 1.064 66 V CA -0.810 61.583 62.300 0.154 0.000 0.952 66 V CB 1.981 33.877 31.823 0.121 0.000 1.020 66 V HN 0.771 nan 8.190 nan 0.000 0.439 67 R N 2.659 123.269 120.500 0.184 0.000 2.513 67 R HA 0.801 5.141 4.340 -0.000 0.000 0.301 67 R C -1.101 175.277 176.300 0.131 0.000 0.968 67 R CA -0.359 55.818 56.100 0.130 0.000 0.872 67 R CB 1.919 32.295 30.300 0.126 0.000 1.177 67 R HN 0.841 nan 8.270 nan 0.000 0.444 68 I N 0.928 121.565 120.570 0.113 0.000 2.603 68 I HA 0.484 4.654 4.170 -0.000 0.000 0.300 68 I C 0.936 177.122 176.117 0.115 0.000 1.017 68 I CA -0.693 60.689 61.300 0.136 0.000 1.098 68 I CB 2.210 40.298 38.000 0.147 0.000 1.279 68 I HN 0.844 nan 8.210 nan 0.000 0.437 69 G N 2.977 111.860 108.800 0.138 0.000 2.143 69 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.249 69 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.249 69 G C 0.093 175.049 174.900 0.093 0.000 0.981 69 G CA -0.300 44.874 45.100 0.123 0.000 0.665 69 G HN 0.583 nan 8.290 nan 0.000 0.528 70 K N -1.075 119.414 120.400 0.149 0.000 2.118 70 K HA 0.567 4.887 4.320 -0.000 0.000 0.264 70 K C 0.769 177.596 176.600 0.377 0.000 1.000 70 K CA -0.256 56.126 56.287 0.158 0.000 0.929 70 K CB 1.224 33.737 32.500 0.020 0.000 1.021 70 K HN 0.335 nan 8.250 nan 0.000 0.463 71 H N -0.313 118.883 119.070 0.209 0.000 2.179 71 H HA 0.117 4.673 4.556 -0.000 0.000 0.246 71 H C -0.087 175.449 175.328 0.346 0.000 0.904 71 H CA 0.314 56.508 56.048 0.244 0.000 1.113 71 H CB 0.641 30.444 29.762 0.068 0.000 1.396 71 H HN 0.405 nan 8.280 nan 0.000 0.484 72 S N 1.991 117.779 115.700 0.147 0.000 2.415 72 S HA 0.187 4.657 4.470 -0.000 0.000 0.313 72 S C 1.244 175.852 174.600 0.014 0.000 1.067 72 S CA -0.655 57.590 58.200 0.075 0.000 1.099 72 S CB 0.267 63.513 63.200 0.076 0.000 0.991 72 S HN 0.452 nan 8.310 nan 0.000 0.491 73 R N 3.288 123.785 120.500 -0.005 0.000 2.295 73 R HA -0.147 4.193 4.340 -0.000 0.000 0.265 73 R C 1.200 177.366 176.300 -0.223 0.000 1.203 73 R CA 2.457 58.302 56.100 -0.424 0.000 1.023 73 R CB -0.779 29.360 30.300 -0.267 0.000 0.880 73 R HN 0.685 nan 8.270 nan 0.000 0.481 74 T N -1.306 113.202 114.554 -0.077 0.000 3.250 74 T HA 0.206 4.555 4.350 -0.000 0.000 0.265 74 T C -0.124 174.573 174.700 -0.006 0.000 0.973 74 T CA -0.296 61.785 62.100 -0.031 0.000 1.040 74 T CB 0.390 69.257 68.868 -0.001 0.000 1.167 74 T HN 0.262 nan 8.240 nan 0.000 0.471 75 R N 1.913 122.420 120.500 0.011 0.000 2.441 75 R HA 0.299 4.638 4.340 -0.000 0.000 0.300 75 R C -0.025 176.309 176.300 0.056 0.000 1.284 75 R CA -0.404 55.719 56.100 0.039 0.000 1.069 75 R CB -0.398 29.923 30.300 0.036 0.000 1.087 75 R HN 0.351 nan 8.270 nan 0.000 0.519 76 Y N 2.597 122.866 120.300 -0.052 0.000 2.206 76 Y HA -0.356 4.194 4.550 -0.000 0.000 0.360 76 Y C 0.207 176.080 175.900 -0.044 0.000 1.221 76 Y CA 1.090 59.155 58.100 -0.058 0.000 1.456 76 Y CB 0.451 38.874 38.460 -0.062 0.000 1.240 76 Y HN 0.461 nan 8.280 nan 0.000 0.787 77 R N 0.071 120.282 120.500 -0.483 0.000 2.626 77 R HA 0.354 4.694 4.340 -0.000 0.000 0.274 77 R C -0.729 175.490 176.300 -0.136 0.000 1.031 77 R CA -0.881 55.122 56.100 -0.161 0.000 0.898 77 R CB 0.015 30.367 30.300 0.087 0.000 1.222 77 R HN 0.617 nan 8.270 nan 0.000 0.455 78 N N -0.269 118.400 118.700 -0.052 0.000 2.713 78 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 78 N C -0.102 175.370 175.510 -0.064 0.000 1.117 78 N CA 1.756 54.789 53.050 -0.028 0.000 0.770 78 N CB -1.029 37.455 38.487 -0.006 0.000 1.137 78 N HN 0.749 nan 8.380 nan 0.000 0.566 79 I N -0.889 119.588 120.570 -0.156 0.000 3.664 79 I HA 0.024 4.194 4.170 -0.000 0.000 0.251 79 I C 0.842 176.888 176.117 -0.117 0.000 1.134 79 I CA -0.295 60.883 61.300 -0.203 0.000 1.520 79 I CB 0.024 37.728 38.000 -0.493 0.000 1.638 79 I HN 0.146 nan 8.210 nan 0.000 0.431 80 E N 3.546 123.631 120.200 -0.190 0.000 2.404 80 E HA 0.225 4.575 4.350 -0.000 0.000 0.261 80 E C -0.854 175.731 176.600 -0.025 0.000 1.074 80 E CA -0.140 56.197 56.400 -0.106 0.000 0.917 80 E CB 0.765 30.357 29.700 -0.180 0.000 0.965 80 E HN 0.033 nan 8.360 nan 0.000 0.433 81 K N 1.762 122.178 120.400 0.028 0.000 2.482 81 K HA 0.489 4.809 4.320 -0.000 0.000 0.257 81 K C -0.297 176.335 176.600 0.055 0.000 0.969 81 K CA -0.792 55.526 56.287 0.052 0.000 0.842 81 K CB 1.929 34.470 32.500 0.069 0.000 1.359 81 K HN 0.742 nan 8.250 nan 0.000 0.441 82 I N -2.287 118.311 120.570 0.047 0.000 2.740 82 I HA 0.662 4.832 4.170 -0.000 0.000 0.303 82 I C -0.488 175.650 176.117 0.034 0.000 1.044 82 I CA -0.587 60.736 61.300 0.037 0.000 1.064 82 I CB 2.339 40.346 38.000 0.011 0.000 1.249 82 I HN 0.273 nan 8.210 nan 0.000 0.433 83 S N 4.242 119.963 115.700 0.036 0.000 2.564 83 S HA 0.656 5.126 4.470 -0.000 0.000 0.274 83 S C -0.636 173.974 174.600 0.017 0.000 1.124 83 S CA -0.859 57.355 58.200 0.024 0.000 0.869 83 S CB 2.100 65.318 63.200 0.030 0.000 1.105 83 S HN 0.614 nan 8.310 nan 0.000 0.472 84 M N 2.253 121.853 119.600 -0.000 0.000 2.409 84 M HA 0.476 4.955 4.480 -0.000 0.000 0.329 84 M C -1.097 175.194 176.300 -0.016 0.000 1.180 84 M CA -0.820 54.476 55.300 -0.006 0.000 1.053 84 M CB 0.617 33.208 32.600 -0.014 0.000 1.586 84 M HN 0.241 nan 8.290 nan 0.000 0.461 85 L N 1.977 123.190 121.223 -0.016 0.000 2.265 85 L HA 0.203 4.543 4.340 -0.000 0.000 0.288 85 L C 0.889 177.730 176.870 -0.049 0.000 1.058 85 L CA 0.198 55.020 54.840 -0.030 0.000 0.809 85 L CB 0.659 42.710 42.059 -0.013 0.000 1.179 85 L HN 0.768 nan 8.230 nan 0.000 0.429 86 E N 3.285 123.442 120.200 -0.073 0.000 2.051 86 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 86 E C 0.136 176.688 176.600 -0.080 0.000 0.979 86 E CA 1.294 57.651 56.400 -0.071 0.000 0.803 86 E CB 0.452 30.100 29.700 -0.088 0.000 0.761 86 E HN 0.440 nan 8.360 nan 0.000 0.451 87 K N -0.651 119.690 120.400 -0.098 0.000 2.546 87 K HA 0.446 4.766 4.320 -0.000 0.000 0.264 87 K C -1.700 174.782 176.600 -0.197 0.000 0.937 87 K CA -0.370 55.802 56.287 -0.192 0.000 0.833 87 K CB 1.148 33.493 32.500 -0.258 0.000 1.378 87 K HN 0.048 nan 8.250 nan 0.000 0.432 88 I N 3.892 124.284 120.570 -0.297 0.000 2.412 88 I HA 0.392 4.562 4.170 -0.000 0.000 0.296 88 I C -0.953 174.964 176.117 -0.334 0.000 0.987 88 I CA -0.941 60.270 61.300 -0.149 0.000 1.180 88 I CB 1.180 39.137 38.000 -0.071 0.000 1.340 88 I HN 0.548 nan 8.210 nan 0.000 0.455 89 Y N 6.265 126.639 120.300 0.124 0.000 2.363 89 Y HA 0.514 5.064 4.550 -0.000 0.000 0.325 89 Y C -0.133 175.967 175.900 0.334 0.000 0.984 89 Y CA -0.520 57.684 58.100 0.174 0.000 1.248 89 Y CB 1.177 39.711 38.460 0.124 0.000 1.116 89 Y HN 0.304 nan 8.280 nan 0.000 0.470 90 I N 3.252 124.030 120.570 0.346 0.000 2.392 90 I HA 0.172 4.342 4.170 -0.000 0.000 0.295 90 I C 0.375 176.623 176.117 0.217 0.000 0.985 90 I CA -0.969 60.475 61.300 0.241 0.000 1.221 90 I CB 0.907 38.981 38.000 0.124 0.000 1.366 90 I HN 0.590 nan 8.210 nan 0.000 0.467 91 H N 8.570 127.504 119.070 -0.227 0.000 3.034 91 H HA 0.023 4.578 4.556 -0.001 0.000 0.324 91 H C -1.602 173.661 175.328 -0.108 0.000 1.015 91 H CA -1.066 54.632 56.048 -0.583 0.000 1.429 91 H CB 1.252 30.484 29.762 -0.882 0.000 1.429 91 H HN 0.373 nan 8.280 nan 0.000 0.585 92 P HA -0.117 nan 4.420 nan 0.000 0.221 92 P C 0.448 177.882 177.300 0.223 0.000 1.145 92 P CA 1.229 64.401 63.100 0.120 0.000 0.795 92 P CB 0.277 32.009 31.700 0.053 0.000 0.775 93 R N -1.682 119.083 120.500 0.441 0.000 2.546 93 R HA 0.125 4.465 4.340 -0.000 0.000 0.320 93 R C 0.276 176.618 176.300 0.070 0.000 1.021 93 R CA -0.696 55.517 56.100 0.188 0.000 1.088 93 R CB -0.334 30.042 30.300 0.126 0.000 1.278 93 R HN 0.135 nan 8.270 nan 0.000 0.557 94 Y N 2.286 122.604 120.300 0.030 0.000 2.721 94 Y HA -0.040 4.510 4.550 -0.001 0.000 0.329 94 Y C -0.004 175.900 175.900 0.007 0.000 1.211 94 Y CA -0.559 57.538 58.100 -0.005 0.000 1.512 94 Y CB 0.136 38.649 38.460 0.089 0.000 1.249 94 Y HN -0.095 nan 8.280 nan 0.000 0.549 95 N N 8.665 127.149 118.700 -0.360 0.000 2.949 95 N HA 0.035 4.775 4.740 -0.000 0.000 0.243 95 N C -0.408 174.683 175.510 -0.698 0.000 1.113 95 N CA -0.573 52.149 53.050 -0.547 0.000 0.980 95 N CB -0.180 38.107 38.487 -0.333 0.000 1.256 95 N HN 0.824 nan 8.380 nan 0.000 0.508 96 W N 3.476 124.220 121.300 -0.927 0.000 2.423 96 W HA 0.202 4.861 4.660 -0.000 0.000 0.447 96 W C 0.869 177.188 176.519 -0.333 0.000 0.711 96 W CA -0.621 56.338 57.345 -0.643 0.000 2.283 96 W CB -0.840 28.287 29.460 -0.556 0.000 0.914 96 W HN 0.507 nan 8.180 nan 0.000 0.641 97 E N 3.077 123.047 120.200 -0.384 0.000 2.239 97 E HA -0.364 3.986 4.350 -0.000 0.000 0.240 97 E C 1.143 177.545 176.600 -0.330 0.000 1.079 97 E CA 3.118 59.334 56.400 -0.305 0.000 0.991 97 E CB -0.161 29.372 29.700 -0.280 0.000 0.863 97 E HN 0.444 nan 8.360 nan 0.000 0.491 98 N N -0.981 117.509 118.700 -0.350 0.000 2.184 98 N HA 0.045 4.785 4.740 -0.000 0.000 0.234 98 N C 0.039 175.274 175.510 -0.459 0.000 1.282 98 N CA 0.033 52.802 53.050 -0.468 0.000 0.877 98 N CB 0.629 38.890 38.487 -0.377 0.000 1.184 98 N HN 0.223 nan 8.380 nan 0.000 0.510 99 L N 0.582 121.639 121.223 -0.277 0.000 4.089 99 L HA -0.207 4.132 4.340 -0.000 0.000 0.408 99 L C -0.597 176.323 176.870 0.084 0.000 1.184 99 L CA 0.283 55.103 54.840 -0.032 0.000 0.947 99 L CB -2.150 39.866 42.059 -0.072 0.000 2.066 99 L HN 0.416 nan 8.230 nan 0.000 0.851 100 D N 1.348 121.735 120.400 -0.022 0.000 2.458 100 D HA 0.254 4.894 4.640 -0.000 0.000 0.243 100 D C 0.843 177.165 176.300 0.037 0.000 1.146 100 D CA 0.482 54.486 54.000 0.006 0.000 0.877 100 D CB 0.335 41.092 40.800 -0.072 0.000 1.176 100 D HN 0.268 nan 8.370 nan 0.000 0.461 101 R N 2.068 122.575 120.500 0.011 0.000 3.261 101 R HA -0.199 4.141 4.340 -0.000 0.000 0.257 101 R C -0.829 175.489 176.300 0.029 0.000 1.014 101 R CA 0.437 56.474 56.100 -0.104 0.000 0.681 101 R CB -1.733 28.305 30.300 -0.436 0.000 1.155 101 R HN 0.489 nan 8.270 nan 0.000 0.424 102 D N 1.510 121.987 120.400 0.128 0.000 2.545 102 D HA 0.322 4.962 4.640 -0.000 0.000 0.227 102 D C -0.130 176.164 176.300 -0.009 0.000 1.150 102 D CA 0.193 54.251 54.000 0.096 0.000 1.046 102 D CB 0.104 41.060 40.800 0.260 0.000 1.098 102 D HN 0.403 nan 8.370 nan 0.000 0.502 103 I N 1.012 121.520 120.570 -0.104 0.000 2.827 103 I HA 0.683 4.852 4.170 -0.000 0.000 0.298 103 I C -1.825 174.291 176.117 -0.001 0.000 1.235 103 I CA -0.621 60.672 61.300 -0.012 0.000 1.021 103 I CB 1.771 39.806 38.000 0.057 0.000 1.259 103 I HN 0.278 nan 8.210 nan 0.000 0.427 104 A N 6.900 129.828 122.820 0.180 0.000 2.604 104 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 104 A C -2.171 175.656 177.584 0.405 0.000 1.067 104 A CA -0.502 51.729 52.037 0.324 0.000 0.683 104 A CB 1.670 20.751 19.000 0.134 0.000 1.281 104 A HN 0.620 nan 8.150 nan 0.000 0.407 105 L N 1.273 122.795 121.223 0.497 0.000 2.342 105 L HA 0.706 5.046 4.340 -0.000 0.000 0.271 105 L C -0.440 176.715 176.870 0.475 0.000 1.008 105 L CA -0.351 54.751 54.840 0.437 0.000 0.818 105 L CB 2.009 44.254 42.059 0.310 0.000 1.296 105 L HN 0.762 nan 8.230 nan 0.000 0.427 106 M N 3.478 123.323 119.600 0.407 0.000 2.197 106 M HA 0.359 4.838 4.480 -0.000 0.000 0.301 106 M C -0.735 175.618 176.300 0.090 0.000 0.987 106 M CA -0.467 54.980 55.300 0.246 0.000 0.921 106 M CB 2.106 34.792 32.600 0.144 0.000 1.569 106 M HN 0.351 nan 8.290 nan 0.000 0.431 107 K N 4.630 124.946 120.400 -0.140 0.000 2.276 107 K HA 0.498 4.818 4.320 -0.000 0.000 0.285 107 K C -1.026 175.369 176.600 -0.342 0.000 1.062 107 K CA -0.395 55.486 56.287 -0.678 0.000 0.918 107 K CB 0.732 32.724 32.500 -0.848 0.000 1.055 107 K HN 0.734 nan 8.250 nan 0.000 0.477 108 L N 4.679 125.713 121.223 -0.315 0.000 2.426 108 L HA 0.084 4.424 4.340 -0.000 0.000 0.271 108 L C 1.635 178.414 176.870 -0.153 0.000 1.169 108 L CA -0.101 54.644 54.840 -0.159 0.000 0.836 108 L CB 0.687 42.688 42.059 -0.096 0.000 1.112 108 L HN 0.780 nan 8.230 nan 0.000 0.465 109 K N 1.865 122.210 120.400 -0.092 0.000 2.057 109 K HA -0.049 4.270 4.320 -0.000 0.000 0.207 109 K C 0.130 176.691 176.600 -0.065 0.000 1.049 109 K CA 1.450 57.694 56.287 -0.072 0.000 0.931 109 K CB 0.290 32.763 32.500 -0.045 0.000 0.714 109 K HN 0.481 nan 8.250 nan 0.000 0.440 110 K N 0.741 121.107 120.400 -0.057 0.000 2.375 110 K HA 0.317 4.637 4.320 -0.000 0.000 0.249 110 K C -2.708 173.862 176.600 -0.051 0.000 0.942 110 K CA -2.382 53.877 56.287 -0.048 0.000 0.806 110 K CB 2.063 34.544 32.500 -0.031 0.000 1.227 110 K HN -0.030 nan 8.250 nan 0.000 0.430 111 P HA -0.004 nan 4.420 nan 0.000 0.271 111 P C -0.428 176.840 177.300 -0.054 0.000 1.216 111 P CA -0.309 62.753 63.100 -0.064 0.000 0.771 111 P CB 1.006 32.656 31.700 -0.083 0.000 0.864 112 V N 2.981 122.877 119.914 -0.030 0.000 2.686 112 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 112 V C -0.007 176.047 176.094 -0.067 0.000 1.057 112 V CA -0.577 61.730 62.300 0.011 0.000 1.012 112 V CB 1.006 32.893 31.823 0.107 0.000 1.006 112 V HN 0.774 nan 8.190 nan 0.000 0.477 113 A N 6.051 128.861 122.820 -0.017 0.000 2.309 113 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 113 A C -0.527 177.139 177.584 0.136 0.000 1.165 113 A CA -0.446 51.557 52.037 -0.057 0.000 0.821 113 A CB 0.128 19.125 19.000 -0.006 0.000 1.102 113 A HN 0.683 nan 8.150 nan 0.000 0.500 114 F N 1.573 121.572 119.950 0.081 0.000 2.410 114 F HA 0.513 5.039 4.527 -0.001 0.000 0.334 114 F C 1.315 177.176 175.800 0.100 0.000 1.134 114 F CA -0.109 57.959 58.000 0.113 0.000 1.227 114 F CB 0.988 40.078 39.000 0.150 0.000 1.194 114 F HN 0.763 nan 8.300 nan 0.000 0.571 115 S N -0.367 115.514 115.700 0.302 0.000 2.843 115 S HA 0.361 4.831 4.470 -0.000 0.000 0.301 115 S C -0.013 174.585 174.600 -0.002 0.000 1.206 115 S CA -0.720 57.569 58.200 0.148 0.000 0.875 115 S CB 1.233 64.544 63.200 0.185 0.000 1.248 115 S HN 0.325 nan 8.310 nan 0.000 0.555 116 D N -0.110 120.163 120.400 -0.212 0.000 2.312 116 D HA 0.140 4.780 4.640 -0.000 0.000 0.211 116 D C 0.550 176.453 176.300 -0.661 0.000 0.964 116 D CA 1.190 54.881 54.000 -0.515 0.000 0.877 116 D CB -0.236 40.092 40.800 -0.786 0.000 0.924 116 D HN 0.574 nan 8.370 nan 0.000 0.515 117 Y N -0.678 119.605 120.300 -0.028 0.000 2.445 117 Y HA 0.371 4.921 4.550 -0.000 0.000 0.247 117 Y C 0.665 176.550 175.900 -0.025 0.000 1.129 117 Y CA -0.249 57.822 58.100 -0.050 0.000 1.251 117 Y CB 0.960 39.401 38.460 -0.033 0.000 1.176 117 Y HN -0.204 nan 8.280 nan 0.000 0.522 118 I N 0.557 121.211 120.570 0.141 0.000 2.439 118 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 118 I C -1.276 174.915 176.117 0.123 0.000 1.021 118 I CA -0.541 60.853 61.300 0.157 0.000 1.091 118 I CB 1.563 39.708 38.000 0.242 0.000 1.242 118 I HN 0.041 nan 8.210 nan 0.000 0.439 119 H N 7.245 126.240 119.070 -0.125 0.000 3.086 119 H HA 0.397 4.952 4.556 -0.001 0.000 0.353 119 H C -2.931 172.331 175.328 -0.111 0.000 1.134 119 H CA -1.014 54.836 56.048 -0.331 0.000 1.248 119 H CB 3.059 32.717 29.762 -0.174 0.000 1.878 119 H HN 0.214 nan 8.280 nan 0.000 0.527 120 P HA 0.113 nan 4.420 nan 0.000 0.275 120 P C -0.541 176.705 177.300 -0.091 0.000 1.228 120 P CA -0.257 62.697 63.100 -0.243 0.000 0.786 120 P CB 1.833 33.332 31.700 -0.335 0.000 0.927 121 V N 3.045 122.858 119.914 -0.168 0.000 2.997 121 V HA 0.272 4.392 4.120 -0.000 0.000 0.311 121 V C -0.103 175.769 176.094 -0.370 0.000 1.066 121 V CA -0.434 61.493 62.300 -0.623 0.000 1.039 121 V CB 1.321 32.471 31.823 -1.122 0.000 1.081 121 V HN 0.698 nan 8.190 nan 0.000 0.467 122 C N 4.889 123.924 119.300 -0.442 0.000 2.398 122 C HA 0.518 4.977 4.460 -0.000 0.000 0.364 122 C C 0.139 175.072 174.990 -0.095 0.000 1.219 122 C CA -0.866 57.959 59.018 -0.322 0.000 2.312 122 C CB 0.176 27.492 27.740 -0.707 0.000 2.428 122 C HN 0.724 nan 8.230 nan 0.000 0.564 123 L N 4.682 125.945 121.223 0.066 0.000 2.307 123 L HA 0.392 4.732 4.340 -0.000 0.000 0.282 123 L C -1.814 175.264 176.870 0.346 0.000 1.051 123 L CA -1.388 53.562 54.840 0.182 0.000 0.804 123 L CB 1.255 43.394 42.059 0.134 0.000 1.197 123 L HN 0.464 nan 8.230 nan 0.000 0.431 124 P HA 0.047 nan 4.420 nan 0.000 0.268 124 P C -1.457 175.951 177.300 0.179 0.000 1.205 124 P CA -0.286 62.918 63.100 0.173 0.000 0.771 124 P CB 0.787 32.516 31.700 0.048 0.000 0.858 125 D N 0.454 120.829 120.400 -0.040 0.000 2.440 125 D HA 0.240 4.879 4.640 -0.000 0.000 0.258 125 D C 1.488 177.628 176.300 -0.268 0.000 1.092 125 D CA -0.964 53.058 54.000 0.037 0.000 1.016 125 D CB 0.885 41.693 40.800 0.013 0.000 1.141 125 D HN 0.207 nan 8.370 nan 0.000 0.552 126 R N -0.016 120.445 120.500 -0.065 0.000 2.133 126 R HA -0.264 4.076 4.340 -0.000 0.000 0.245 126 R C 1.498 177.575 176.300 -0.372 0.000 1.137 126 R CA 2.048 58.016 56.100 -0.221 0.000 0.947 126 R CB -0.207 30.140 30.300 0.078 0.000 0.865 126 R HN 0.650 nan 8.270 nan 0.000 0.437 127 E N -0.337 119.722 120.200 -0.235 0.000 2.072 127 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 127 E C 0.280 176.696 176.600 -0.307 0.000 0.985 127 E CA 1.006 57.272 56.400 -0.222 0.000 0.801 127 E CB -0.130 29.481 29.700 -0.149 0.000 0.750 127 E HN 0.302 nan 8.360 nan 0.000 0.452 128 T N 1.802 116.114 114.554 -0.402 0.000 2.793 128 T HA 0.088 4.438 4.350 -0.000 0.000 0.289 128 T C 1.023 175.446 174.700 -0.460 0.000 0.956 128 T CA 0.453 62.251 62.100 -0.502 0.000 1.177 128 T CB 0.402 68.782 68.868 -0.813 0.000 0.897 128 T HN 0.236 nan 8.240 nan 0.000 0.533 129 L N 1.275 122.406 121.223 -0.154 0.000 2.346 129 L HA -0.157 4.183 4.340 -0.000 0.000 0.468 129 L C 0.613 177.357 176.870 -0.211 0.000 0.714 129 L CA 0.541 55.342 54.840 -0.065 0.000 3.079 129 L CB -1.014 40.994 42.059 -0.085 0.000 0.758 129 L HN 0.532 nan 8.230 nan 0.000 0.731 130 L N 2.665 123.698 121.223 -0.317 0.000 2.382 130 L HA 0.177 4.516 4.340 -0.000 0.000 0.259 130 L C 0.241 176.848 176.870 -0.438 0.000 1.291 130 L CA 0.671 55.273 54.840 -0.397 0.000 1.176 130 L CB -0.094 41.740 42.059 -0.375 0.000 1.373 130 L HN 0.231 nan 8.230 nan 0.000 0.426 131 Q N 1.278 120.723 119.800 -0.590 0.000 2.389 131 Q HA 0.604 4.944 4.340 -0.000 0.000 0.277 131 Q C -0.435 175.287 176.000 -0.464 0.000 1.082 131 Q CA -0.877 54.541 55.803 -0.641 0.000 0.810 131 Q CB 2.728 30.810 28.738 -1.093 0.000 1.374 131 Q HN 0.531 nan 8.270 nan 0.000 0.422 132 A N 0.639 123.291 122.820 -0.281 0.000 2.540 132 A HA 0.449 4.768 4.320 -0.000 0.000 0.239 132 A C 1.206 178.770 177.584 -0.033 0.000 1.061 132 A CA 1.226 53.174 52.037 -0.148 0.000 0.758 132 A CB -0.610 18.319 19.000 -0.118 0.000 0.991 132 A HN 1.089 nan 8.150 nan 0.000 0.502 133 G N 0.523 109.341 108.800 0.030 0.000 2.284 133 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.230 133 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.230 133 G C 0.084 175.109 174.900 0.208 0.000 1.021 133 G CA 0.320 45.489 45.100 0.115 0.000 0.619 133 G HN 0.788 nan 8.290 nan 0.000 0.510 134 Y N 2.426 122.687 120.300 -0.065 0.000 2.442 134 Y HA 0.509 5.059 4.550 -0.001 0.000 0.330 134 Y C 1.209 177.086 175.900 -0.038 0.000 1.129 134 Y CA -0.438 57.626 58.100 -0.061 0.000 1.365 134 Y CB 0.614 39.023 38.460 -0.085 0.000 1.233 134 Y HN 0.137 nan 8.280 nan 0.000 0.529 135 K N 2.073 122.511 120.400 0.062 0.000 2.143 135 K HA 0.620 4.939 4.320 -0.000 0.000 0.272 135 K C 0.388 176.969 176.600 -0.032 0.000 1.001 135 K CA -0.491 55.806 56.287 0.016 0.000 0.915 135 K CB 1.232 33.718 32.500 -0.023 0.000 1.047 135 K HN 0.857 nan 8.250 nan 0.000 0.458 136 G N 1.087 109.780 108.800 -0.178 0.000 2.788 136 G HA2 0.515 4.474 3.960 -0.000 0.000 0.293 136 G HA3 0.515 4.474 3.960 -0.000 0.000 0.293 136 G C -1.365 173.138 174.900 -0.661 0.000 1.305 136 G CA -0.674 44.013 45.100 -0.688 0.000 1.005 136 G HN 0.530 nan 8.290 nan 0.000 0.496 137 R N -0.339 119.793 120.500 -0.614 0.000 2.534 137 R HA 0.614 4.954 4.340 -0.000 0.000 0.301 137 R C -1.522 174.611 176.300 -0.279 0.000 0.961 137 R CA -0.425 55.503 56.100 -0.286 0.000 0.871 137 R CB 1.965 32.245 30.300 -0.034 0.000 1.170 137 R HN 0.320 nan 8.270 nan 0.000 0.446 138 V N 3.175 123.009 119.914 -0.132 0.000 2.555 138 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 138 V C -0.211 175.885 176.094 0.002 0.000 1.038 138 V CA -0.678 61.633 62.300 0.018 0.000 0.887 138 V CB 1.881 33.810 31.823 0.176 0.000 0.991 138 V HN 0.994 nan 8.190 nan 0.000 0.434 139 T N 0.369 114.927 114.554 0.007 0.000 2.900 139 T HA 0.955 5.305 4.350 -0.000 0.000 0.295 139 T C -0.181 174.450 174.700 -0.115 0.000 1.044 139 T CA -0.366 61.675 62.100 -0.097 0.000 0.995 139 T CB 2.099 70.879 68.868 -0.146 0.000 1.072 139 T HN 1.452 nan 8.240 nan 0.000 0.473 140 G N -0.139 108.504 108.800 -0.261 0.000 2.338 140 G HA2 0.402 4.361 3.960 -0.000 0.000 0.295 140 G HA3 0.402 4.361 3.960 -0.000 0.000 0.295 140 G C -1.294 173.426 174.900 -0.300 0.000 1.461 140 G CA -0.847 44.123 45.100 -0.217 0.000 0.817 140 G HN 0.661 nan 8.290 nan 0.000 0.556 141 W N 1.221 122.514 121.300 -0.011 0.000 3.102 141 W HA 0.372 5.032 4.660 -0.000 0.000 0.401 141 W C 1.103 177.612 176.519 -0.017 0.000 1.070 141 W CA -0.088 57.243 57.345 -0.023 0.000 1.921 141 W CB 0.892 30.329 29.460 -0.037 0.000 1.118 141 W HN 0.826 nan 8.180 nan 0.000 0.647 142 G N 1.068 109.958 108.800 0.149 0.000 2.611 142 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.273 142 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.273 142 G C 0.160 175.109 174.900 0.082 0.000 1.305 142 G CA -0.616 44.547 45.100 0.104 0.000 1.010 142 G HN 0.098 nan 8.290 nan 0.000 0.509 143 N N -0.678 118.062 118.700 0.066 0.000 2.353 143 N HA -0.024 4.716 4.740 -0.000 0.000 0.248 143 N C 1.234 176.772 175.510 0.047 0.000 1.240 143 N CA -0.271 52.812 53.050 0.054 0.000 0.862 143 N CB 0.966 39.481 38.487 0.048 0.000 1.086 143 N HN 0.287 nan 8.380 nan 0.000 0.453 144 L N 0.842 122.090 121.223 0.042 0.000 2.554 144 L HA -0.024 4.316 4.340 -0.000 0.000 0.226 144 L C 0.437 177.325 176.870 0.031 0.000 1.137 144 L CA 0.283 55.144 54.840 0.034 0.000 0.863 144 L CB -0.547 41.531 42.059 0.031 0.000 0.985 144 L HN 0.548 nan 8.230 nan 0.000 0.451 145 K N -1.923 118.497 120.400 0.033 0.000 2.625 145 K HA 0.256 4.576 4.320 -0.000 0.000 0.284 145 K C -0.807 175.811 176.600 0.031 0.000 0.984 145 K CA -1.003 55.302 56.287 0.030 0.000 0.865 145 K CB 1.208 33.723 32.500 0.025 0.000 1.468 145 K HN 0.059 nan 8.250 nan 0.000 0.407 146 E N 1.093 121.311 120.200 0.029 0.000 2.459 146 E HA 0.287 4.637 4.350 -0.000 0.000 0.264 146 E C -0.011 176.605 176.600 0.027 0.000 1.055 146 E CA 1.849 58.266 56.400 0.029 0.000 0.957 146 E CB 0.234 29.950 29.700 0.027 0.000 0.952 146 E HN 1.419 nan 8.360 nan 0.000 0.448 151 Q N 0.840 120.671 119.800 0.051 0.000 2.245 151 Q HA 0.467 4.807 4.340 -0.000 0.000 0.256 151 Q C -2.352 173.699 176.000 0.084 0.000 0.942 151 Q CA -1.392 54.454 55.803 0.071 0.000 0.896 151 Q CB 1.883 30.662 28.738 0.068 0.000 1.272 151 Q HN 0.206 nan 8.270 nan 0.000 0.442 152 P HA 0.059 nan 4.420 nan 0.000 0.271 152 P C 0.090 177.493 177.300 0.171 0.000 1.216 152 P CA 0.134 63.311 63.100 0.128 0.000 0.776 152 P CB 0.834 32.610 31.700 0.127 0.000 0.881 153 S N 0.687 116.455 115.700 0.113 0.000 2.388 153 S HA 0.055 4.524 4.470 -0.000 0.000 0.223 153 S C 0.975 175.659 174.600 0.139 0.000 1.034 153 S CA 0.414 58.673 58.200 0.099 0.000 0.963 153 S CB -0.489 62.745 63.200 0.056 0.000 0.827 153 S HN 0.484 nan 8.310 nan 0.000 0.481 154 V N -0.301 119.662 119.914 0.082 0.000 2.919 154 V HA 0.699 4.819 4.120 -0.000 0.000 0.316 154 V C -0.224 175.802 176.094 -0.114 0.000 1.077 154 V CA -1.630 60.650 62.300 -0.033 0.000 0.977 154 V CB 1.146 32.788 31.823 -0.301 0.000 1.039 154 V HN 0.234 nan 8.190 nan 0.000 0.441 155 L N 3.182 124.203 121.223 -0.337 0.000 2.615 155 L HA 0.216 4.556 4.340 -0.000 0.000 0.284 155 L C 0.271 176.839 176.870 -0.503 0.000 1.237 155 L CA 1.201 55.489 54.840 -0.919 0.000 0.905 155 L CB -0.126 41.381 42.059 -0.920 0.000 1.149 155 L HN 0.854 nan 8.230 nan 0.000 0.499 156 Q N 3.918 123.438 119.800 -0.465 0.000 2.226 156 Q HA 0.666 5.006 4.340 -0.000 0.000 0.256 156 Q C -1.079 174.796 176.000 -0.208 0.000 0.962 156 Q CA -0.638 55.022 55.803 -0.239 0.000 0.887 156 Q CB 2.229 30.878 28.738 -0.149 0.000 1.282 156 Q HN 0.549 nan 8.270 nan 0.000 0.449 157 V N 0.754 120.594 119.914 -0.124 0.000 2.925 157 V HA 0.685 4.804 4.120 -0.000 0.000 0.311 157 V C -0.874 175.197 176.094 -0.039 0.000 1.104 157 V CA -0.825 61.419 62.300 -0.093 0.000 0.954 157 V CB 2.451 34.213 31.823 -0.102 0.000 1.022 157 V HN 0.511 nan 8.190 nan 0.000 0.427 158 V N 3.166 123.069 119.914 -0.019 0.000 2.891 158 V HA 0.595 4.715 4.120 -0.000 0.000 0.304 158 V C -1.482 174.617 176.094 0.008 0.000 1.171 158 V CA -0.521 61.792 62.300 0.020 0.000 0.943 158 V CB 2.645 34.499 31.823 0.053 0.000 1.037 158 V HN 0.952 nan 8.190 nan 0.000 0.427 159 N N 6.035 124.756 118.700 0.035 0.000 2.421 159 N HA 0.735 5.474 4.740 -0.000 0.000 0.285 159 N C -1.177 174.340 175.510 0.011 0.000 1.027 159 N CA -0.174 52.876 53.050 0.001 0.000 0.918 159 N CB 1.846 40.355 38.487 0.036 0.000 1.152 159 N HN 0.598 nan 8.380 nan 0.000 0.485 160 L N 2.427 123.605 121.223 -0.076 0.000 2.422 160 L HA 0.562 4.901 4.340 -0.000 0.000 0.264 160 L C -2.467 174.336 176.870 -0.112 0.000 0.984 160 L CA -1.888 52.856 54.840 -0.160 0.000 0.819 160 L CB 3.198 45.249 42.059 -0.012 0.000 1.330 160 L HN 0.259 nan 8.230 nan 0.000 0.410 161 P HA 0.287 nan 4.420 nan 0.000 0.284 161 P C -0.513 176.770 177.300 -0.028 0.000 1.253 161 P CA -0.324 62.716 63.100 -0.101 0.000 0.800 161 P CB 1.374 32.975 31.700 -0.165 0.000 0.961 162 I N 1.991 122.566 120.570 0.008 0.000 2.692 162 I HA 0.085 4.255 4.170 -0.000 0.000 0.284 162 I C 0.609 176.655 176.117 -0.119 0.000 1.159 162 I CA -0.158 61.092 61.300 -0.083 0.000 1.423 162 I CB 0.630 38.517 38.000 -0.189 0.000 1.380 162 I HN 0.060 nan 8.210 nan 0.000 0.580 163 V N 5.197 125.006 119.914 -0.174 0.000 2.667 163 V HA 0.195 4.315 4.120 -0.000 0.000 0.308 163 V C -0.159 175.806 176.094 -0.215 0.000 1.048 163 V CA -0.897 61.258 62.300 -0.241 0.000 0.928 163 V CB 1.795 33.332 31.823 -0.476 0.000 1.004 163 V HN 0.641 nan 8.190 nan 0.000 0.444 164 E N 1.987 122.079 120.200 -0.180 0.000 2.502 164 E HA 0.015 4.364 4.350 -0.000 0.000 0.261 164 E C 1.088 177.615 176.600 -0.121 0.000 0.974 164 E CA 0.286 56.608 56.400 -0.130 0.000 0.936 164 E CB 0.239 29.881 29.700 -0.097 0.000 0.926 164 E HN 0.511 nan 8.360 nan 0.000 0.459 165 R N 4.038 124.496 120.500 -0.069 0.000 2.091 165 R HA -0.132 4.207 4.340 -0.000 0.000 0.238 165 R C -0.859 175.437 176.300 -0.006 0.000 1.136 165 R CA 1.469 57.557 56.100 -0.021 0.000 0.959 165 R CB -0.805 29.503 30.300 0.013 0.000 0.856 165 R HN 0.450 nan 8.270 nan 0.000 0.437 166 P HA -0.125 nan 4.420 nan 0.000 0.216 166 P C 1.162 178.460 177.300 -0.002 0.000 1.150 166 P CA 1.065 64.165 63.100 0.001 0.000 0.837 166 P CB 0.099 31.795 31.700 -0.006 0.000 0.786 167 V N -0.978 118.905 119.914 -0.052 0.000 2.453 167 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 167 V C 2.475 178.516 176.094 -0.088 0.000 1.048 167 V CA 1.741 63.993 62.300 -0.081 0.000 1.049 167 V CB -1.375 30.340 31.823 -0.180 0.000 0.672 167 V HN 0.205 nan 8.190 nan 0.000 0.457 168 c N -0.178 118.350 118.600 -0.121 0.000 2.432 168 c HA -0.167 4.403 4.570 -0.000 0.000 0.277 168 c C 2.784 177.019 174.090 0.241 0.000 1.249 168 c CA 1.437 57.757 56.329 -0.015 0.000 1.725 168 c CB -0.862 41.608 42.510 -0.066 0.000 2.028 168 c HN 0.598 nan 8.230 nan 0.000 0.477 169 K N 0.885 121.387 120.400 0.169 0.000 2.009 169 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 169 K C 1.247 177.934 176.600 0.145 0.000 1.049 169 K CA 2.038 58.425 56.287 0.167 0.000 0.929 169 K CB -0.274 32.289 32.500 0.105 0.000 0.714 169 K HN 0.376 nan 8.250 nan 0.000 0.440 170 D N 0.048 120.515 120.400 0.112 0.000 2.371 170 D HA -0.077 4.562 4.640 -0.000 0.000 0.221 170 D C 1.608 177.992 176.300 0.138 0.000 0.986 170 D CA 0.929 54.991 54.000 0.103 0.000 0.899 170 D CB 0.176 41.022 40.800 0.076 0.000 0.902 170 D HN 0.325 nan 8.370 nan 0.000 0.530 171 S N -1.518 114.301 115.700 0.199 0.000 2.558 171 S HA 0.051 4.521 4.470 -0.000 0.000 0.217 171 S C 0.907 175.649 174.600 0.237 0.000 0.975 171 S CA -0.055 58.298 58.200 0.257 0.000 0.912 171 S CB 0.426 63.877 63.200 0.418 0.000 0.776 171 S HN 0.077 nan 8.310 nan 0.000 0.526 172 T N -0.002 114.678 114.554 0.211 0.000 2.868 172 T HA 0.466 4.815 4.350 -0.000 0.000 0.306 172 T C -0.016 174.745 174.700 0.101 0.000 1.224 172 T CA -0.819 61.383 62.100 0.170 0.000 1.012 172 T CB 1.587 70.591 68.868 0.228 0.000 1.221 172 T HN 0.130 nan 8.240 nan 0.000 0.499 173 R N 1.586 122.120 120.500 0.057 0.000 2.276 173 R HA 0.314 4.654 4.340 -0.000 0.000 0.196 173 R C 0.584 176.869 176.300 -0.024 0.000 0.961 173 R CA 0.207 56.317 56.100 0.016 0.000 1.024 173 R CB -0.035 30.267 30.300 0.003 0.000 0.940 173 R HN 0.541 nan 8.270 nan 0.000 0.480 174 I N 1.842 122.383 120.570 -0.048 0.000 2.634 174 I HA -0.003 4.166 4.170 -0.000 0.000 0.284 174 I C 0.828 176.883 176.117 -0.103 0.000 1.124 174 I CA -0.163 61.047 61.300 -0.150 0.000 1.417 174 I CB 0.517 38.314 38.000 -0.339 0.000 1.396 174 I HN -0.033 nan 8.210 nan 0.000 0.571 175 R N 7.325 127.750 120.500 -0.125 0.000 2.343 175 R HA 0.259 4.599 4.340 -0.000 0.000 0.326 175 R C -0.243 176.026 176.300 -0.052 0.000 1.055 175 R CA -0.300 55.758 56.100 -0.071 0.000 0.961 175 R CB 0.138 30.388 30.300 -0.083 0.000 0.978 175 R HN 0.621 nan 8.270 nan 0.000 0.443 176 I N 1.175 121.763 120.570 0.031 0.000 2.834 176 I HA 0.529 4.699 4.170 -0.000 0.000 0.305 176 I C -0.028 176.150 176.117 0.102 0.000 1.008 176 I CA -0.567 60.801 61.300 0.114 0.000 1.273 176 I CB 1.885 40.029 38.000 0.240 0.000 1.432 176 I HN 0.631 nan 8.210 nan 0.000 0.557 177 T N -0.563 114.073 114.554 0.137 0.000 2.864 177 T HA 0.360 4.710 4.350 -0.000 0.000 0.289 177 T C 0.176 174.950 174.700 0.122 0.000 1.082 177 T CA -0.522 61.632 62.100 0.091 0.000 1.009 177 T CB 1.533 70.428 68.868 0.045 0.000 1.234 177 T HN 0.628 nan 8.240 nan 0.000 0.526 178 D N 0.332 120.773 120.400 0.069 0.000 2.348 178 D HA 0.052 4.691 4.640 -0.000 0.000 0.216 178 D C 1.183 177.511 176.300 0.048 0.000 0.970 178 D CA 0.535 54.567 54.000 0.054 0.000 0.889 178 D CB -0.095 40.699 40.800 -0.010 0.000 0.912 178 D HN 0.437 nan 8.370 nan 0.000 0.524 179 N N 0.221 118.964 118.700 0.072 0.000 2.449 179 N HA 0.058 4.798 4.740 -0.000 0.000 0.191 179 N C 0.270 175.922 175.510 0.237 0.000 1.161 179 N CA 0.269 53.378 53.050 0.098 0.000 0.863 179 N CB 0.203 38.707 38.487 0.028 0.000 0.980 179 N HN 0.403 nan 8.380 nan 0.000 0.458 180 M N -1.039 118.737 119.600 0.294 0.000 2.618 180 M HA 0.615 5.095 4.480 -0.000 0.000 0.281 180 M C -1.403 175.118 176.300 0.368 0.000 1.267 180 M CA -1.172 54.312 55.300 0.307 0.000 0.845 180 M CB 2.458 35.271 32.600 0.355 0.000 1.732 180 M HN -0.139 nan 8.290 nan 0.000 0.461 181 F N -0.072 119.949 119.950 0.118 0.000 2.645 181 F HA 0.898 5.425 4.527 -0.000 0.000 0.310 181 F C -1.173 174.443 175.800 -0.307 0.000 1.102 181 F CA -1.269 56.683 58.000 -0.080 0.000 0.952 181 F CB 0.907 39.807 39.000 -0.166 0.000 1.326 181 F HN 1.091 nan 8.300 nan 0.000 0.456 182 c N 1.744 120.185 118.600 -0.264 0.000 2.667 182 c HA 1.038 5.608 4.570 -0.000 0.000 0.323 182 c C -0.525 173.452 174.090 -0.188 0.000 1.214 182 c CA -0.050 55.926 56.329 -0.589 0.000 1.721 182 c CB 0.792 42.529 42.510 -1.288 0.000 2.275 182 c HN 1.667 nan 8.230 nan 0.000 0.491 183 A N 1.234 124.011 122.820 -0.071 0.000 2.547 183 A HA 0.708 5.028 4.320 -0.000 0.000 0.297 183 A C -1.628 176.057 177.584 0.169 0.000 1.056 183 A CA -0.418 51.638 52.037 0.032 0.000 0.688 183 A CB 0.614 19.629 19.000 0.026 0.000 1.282 183 A HN 0.891 nan 8.150 nan 0.000 0.400 184 Y N 1.383 121.784 120.300 0.168 0.000 2.309 184 Y HA 0.266 4.816 4.550 -0.000 0.000 0.327 184 Y C 1.522 177.520 175.900 0.164 0.000 1.172 184 Y CA 0.216 58.404 58.100 0.147 0.000 1.280 184 Y CB 1.235 39.741 38.460 0.077 0.000 1.234 184 Y HN 0.751 nan 8.280 nan 0.000 0.512 185 K N 1.729 122.352 120.400 0.371 0.000 2.432 185 K HA -0.013 4.306 4.320 -0.000 0.000 0.196 185 K C 0.036 176.736 176.600 0.166 0.000 1.038 185 K CA 0.215 56.678 56.287 0.293 0.000 0.986 185 K CB -0.023 32.631 32.500 0.257 0.000 0.782 185 K HN 0.621 nan 8.250 nan 0.000 0.485 186 K N 1.088 121.274 120.400 -0.358 0.000 4.127 186 K HA -0.261 4.058 4.320 -0.000 0.000 0.554 186 K C -0.197 176.168 176.600 -0.392 0.000 2.533 186 K CA 1.130 57.074 56.287 -0.572 0.000 1.971 186 K CB -0.105 31.634 32.500 -1.269 0.000 1.601 186 K HN 0.234 nan 8.250 nan 0.000 0.443 187 R N -0.368 120.037 120.500 -0.158 0.000 3.018 187 R HA 0.789 5.129 4.340 -0.000 0.000 0.243 187 R C -0.202 176.228 176.300 0.217 0.000 1.315 187 R CA -0.696 55.452 56.100 0.080 0.000 1.039 187 R CB 2.061 32.379 30.300 0.030 0.000 1.315 187 R HN 0.855 nan 8.270 nan 0.000 0.492 188 G N 0.661 109.570 108.800 0.181 0.000 2.326 188 G HA2 0.278 4.237 3.960 -0.000 0.000 0.478 188 G HA3 0.278 4.237 3.960 -0.000 0.000 0.478 188 G C -2.038 172.948 174.900 0.143 0.000 1.551 188 G CA -0.570 44.630 45.100 0.166 0.000 0.946 188 G HN 0.622 nan 8.290 nan 0.000 0.671 189 D N -0.710 119.760 120.400 0.116 0.000 2.807 189 D HA 0.731 5.371 4.640 -0.000 0.000 0.279 189 D C 0.203 176.569 176.300 0.110 0.000 1.247 189 D CA 0.686 54.756 54.000 0.118 0.000 0.749 189 D CB 1.241 42.087 40.800 0.075 0.000 1.264 189 D HN 1.317 nan 8.370 nan 0.000 0.421 190 A N 0.052 122.944 122.820 0.119 0.000 2.246 190 A HA 0.795 5.114 4.320 -0.000 0.000 0.291 190 A C -0.106 177.510 177.584 0.054 0.000 1.103 190 A CA -0.164 51.928 52.037 0.092 0.000 0.844 190 A CB 0.852 19.905 19.000 0.088 0.000 1.136 190 A HN 0.722 nan 8.150 nan 0.000 0.500 191 c N -1.457 117.174 118.600 0.051 0.000 3.336 191 c HA 0.605 5.175 4.570 -0.000 0.000 0.339 191 c C -0.707 173.420 174.090 0.061 0.000 1.468 191 c CA -0.536 55.824 56.329 0.050 0.000 1.287 191 c CB 0.873 43.413 42.510 0.049 0.000 1.682 191 c HN 0.994 nan 8.230 nan 0.000 0.451 192 E N 0.470 120.707 120.200 0.063 0.000 2.502 192 E HA 0.395 4.744 4.350 -0.000 0.000 0.261 192 E C 0.993 177.639 176.600 0.075 0.000 0.974 192 E CA 2.121 58.566 56.400 0.074 0.000 0.936 192 E CB 0.105 29.842 29.700 0.063 0.000 0.926 192 E HN 1.302 nan 8.360 nan 0.000 0.459 193 G N 3.183 112.036 108.800 0.088 0.000 2.254 193 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.225 193 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.225 193 G C 0.800 175.751 174.900 0.085 0.000 1.003 193 G CA 0.208 45.353 45.100 0.075 0.000 0.622 193 G HN 0.565 nan 8.290 nan 0.000 0.507 194 D N 1.189 121.642 120.400 0.089 0.000 2.323 194 D HA 0.184 4.824 4.640 -0.000 0.000 0.209 194 D C 1.452 177.808 176.300 0.093 0.000 0.973 194 D CA 0.796 54.849 54.000 0.089 0.000 0.874 194 D CB 0.045 40.892 40.800 0.079 0.000 0.930 194 D HN 0.389 nan 8.370 nan 0.000 0.521 195 S N -0.599 115.161 115.700 0.100 0.000 2.554 195 S HA 0.269 4.738 4.470 -0.000 0.000 0.290 195 S C 1.600 176.219 174.600 0.031 0.000 1.309 195 S CA 0.838 59.090 58.200 0.087 0.000 1.047 195 S CB 0.943 64.215 63.200 0.121 0.000 0.828 195 S HN 0.474 nan 8.310 nan 0.000 0.509 196 G N 1.779 110.601 108.800 0.036 0.000 2.253 196 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.251 196 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.251 196 G C 0.435 175.406 174.900 0.120 0.000 0.998 196 G CA -0.014 45.117 45.100 0.052 0.000 0.621 196 G HN 1.163 nan 8.290 nan 0.000 0.524 197 G N 1.316 110.197 108.800 0.135 0.000 2.594 197 G HA2 0.549 4.509 3.960 -0.000 0.000 0.243 197 G HA3 0.549 4.509 3.960 -0.000 0.000 0.243 197 G C -1.803 173.226 174.900 0.216 0.000 1.229 197 G CA -0.021 45.178 45.100 0.165 0.000 0.843 197 G HN 0.411 nan 8.290 nan 0.000 0.578 198 P HA 0.322 nan 4.420 nan 0.000 0.284 198 P C -1.407 176.069 177.300 0.294 0.000 1.258 198 P CA -0.624 62.631 63.100 0.258 0.000 0.824 198 P CB 1.610 33.441 31.700 0.218 0.000 1.038 199 F N 3.920 123.969 119.950 0.164 0.000 2.347 199 F HA 0.391 4.917 4.527 -0.001 0.000 0.366 199 F C -0.583 175.288 175.800 0.119 0.000 1.107 199 F CA -0.669 57.383 58.000 0.087 0.000 1.058 199 F CB 0.712 39.675 39.000 -0.062 0.000 1.236 199 F HN 0.153 nan 8.300 nan 0.000 0.456 200 V N 4.346 124.236 119.914 -0.039 0.000 2.881 200 V HA 0.728 4.848 4.120 -0.000 0.000 0.316 200 V C -0.669 175.493 176.094 0.113 0.000 1.070 200 V CA -0.913 61.465 62.300 0.130 0.000 0.976 200 V CB 2.054 34.019 31.823 0.238 0.000 1.038 200 V HN 0.816 nan 8.190 nan 0.000 0.446 201 M N 2.570 122.295 119.600 0.209 0.000 2.446 201 M HA 0.522 5.002 4.480 -0.000 0.000 0.294 201 M C -0.929 175.311 176.300 -0.100 0.000 1.158 201 M CA -0.542 54.795 55.300 0.060 0.000 0.899 201 M CB 2.779 35.405 32.600 0.043 0.000 1.687 201 M HN 0.789 nan 8.290 nan 0.000 0.455 202 K N 1.344 121.432 120.400 -0.519 0.000 2.253 202 K HA 0.381 4.701 4.320 -0.000 0.000 0.277 202 K C 0.230 176.595 176.600 -0.391 0.000 1.053 202 K CA -0.126 55.641 56.287 -0.866 0.000 0.892 202 K CB 1.558 33.105 32.500 -1.589 0.000 1.102 202 K HN 0.764 nan 8.250 nan 0.000 0.469 203 S N 3.752 119.340 115.700 -0.187 0.000 2.154 203 S HA -0.171 4.299 4.470 -0.000 0.000 0.154 203 S C 0.810 175.328 174.600 -0.137 0.000 1.392 203 S CA 1.283 59.421 58.200 -0.104 0.000 2.418 203 S CB -0.422 62.795 63.200 0.029 0.000 0.325 203 S HN 1.032 nan 8.310 nan 0.000 0.348 204 N N 0.733 119.429 118.700 -0.006 0.000 2.300 204 N HA -0.391 4.349 4.740 -0.000 0.000 0.235 204 N C 0.239 175.750 175.510 0.002 0.000 1.305 204 N CA 1.207 54.266 53.050 0.015 0.000 0.781 204 N CB -1.506 37.015 38.487 0.057 0.000 1.217 204 N HN 0.680 nan 8.380 nan 0.000 0.603 205 N N -1.067 117.609 118.700 -0.040 0.000 2.778 205 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 205 N C -0.824 174.623 175.510 -0.105 0.000 1.069 205 N CA 1.496 54.496 53.050 -0.083 0.000 0.831 205 N CB -0.587 37.877 38.487 -0.039 0.000 1.142 205 N HN 0.603 nan 8.380 nan 0.000 0.573 206 R N -1.014 119.439 120.500 -0.079 0.000 2.536 206 R HA 0.426 4.766 4.340 -0.000 0.000 0.279 206 R C -0.494 175.651 176.300 -0.259 0.000 1.001 206 R CA -0.520 55.503 56.100 -0.128 0.000 1.027 206 R CB 0.596 30.773 30.300 -0.205 0.000 1.096 206 R HN 0.111 nan 8.270 nan 0.000 0.502 207 W N 1.431 122.582 121.300 -0.247 0.000 2.351 207 W HA 0.293 4.953 4.660 -0.000 0.000 0.311 207 W C -0.579 175.613 176.519 -0.545 0.000 1.168 207 W CA 0.048 57.232 57.345 -0.267 0.000 1.200 207 W CB 0.610 29.910 29.460 -0.267 0.000 1.221 207 W HN 0.388 nan 8.180 nan 0.000 0.519 208 Y N 1.371 121.663 120.300 -0.014 0.000 2.376 208 Y HA 0.210 4.759 4.550 -0.000 0.000 0.340 208 Y C 0.158 176.046 175.900 -0.020 0.000 0.965 208 Y CA -1.303 56.763 58.100 -0.057 0.000 1.078 208 Y CB 1.843 40.274 38.460 -0.047 0.000 1.193 208 Y HN 0.306 nan 8.280 nan 0.000 0.452 209 Q N 3.748 123.602 119.800 0.090 0.000 2.361 209 Q HA 0.189 4.529 4.340 -0.000 0.000 0.250 209 Q C 0.045 176.180 176.000 0.225 0.000 1.023 209 Q CA -0.339 55.540 55.803 0.126 0.000 0.915 209 Q CB 0.594 29.366 28.738 0.057 0.000 1.238 209 Q HN 0.768 nan 8.270 nan 0.000 0.451 210 M N 1.934 121.708 119.600 0.291 0.000 2.501 210 M HA 0.268 4.747 4.480 -0.000 0.000 0.261 210 M C 0.734 177.248 176.300 0.357 0.000 1.129 210 M CA 0.520 55.970 55.300 0.250 0.000 1.126 210 M CB 0.140 32.829 32.600 0.148 0.000 1.359 210 M HN 0.564 nan 8.290 nan 0.000 0.471 211 G N 0.188 109.260 108.800 0.454 0.000 2.725 211 G HA2 0.741 4.700 3.960 -0.000 0.000 0.288 211 G HA3 0.741 4.700 3.960 -0.000 0.000 0.288 211 G C -1.481 173.622 174.900 0.338 0.000 1.399 211 G CA -0.593 44.726 45.100 0.365 0.000 0.859 211 G HN 0.129 nan 8.290 nan 0.000 0.479 212 I N 0.607 121.339 120.570 0.271 0.000 2.466 212 I HA 0.251 4.420 4.170 -0.000 0.000 0.289 212 I C -0.019 176.221 176.117 0.204 0.000 1.026 212 I CA -1.021 60.427 61.300 0.247 0.000 1.078 212 I CB 2.339 40.444 38.000 0.175 0.000 1.249 212 I HN 0.142 nan 8.210 nan 0.000 0.429 213 V N 5.051 125.086 119.914 0.203 0.000 2.509 213 V HA -0.064 4.056 4.120 -0.000 0.000 0.297 213 V C 0.935 177.010 176.094 -0.032 0.000 1.014 213 V CA 0.898 63.160 62.300 -0.063 0.000 1.127 213 V CB 0.845 32.690 31.823 0.037 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.095 120.712 115.700 -0.139 0.000 2.979 214 S HA 0.319 4.789 4.470 -0.000 0.000 0.243 214 S C 0.007 174.791 174.600 0.307 0.000 1.036 214 S CA 0.075 58.379 58.200 0.174 0.000 0.846 214 S CB 0.486 63.817 63.200 0.220 0.000 0.806 214 S HN 0.886 nan 8.310 nan 0.000 0.568 215 W N -0.448 120.815 121.300 -0.061 0.000 2.895 215 W HA 0.621 5.281 4.660 -0.001 0.000 0.377 215 W C -0.402 176.114 176.519 -0.004 0.000 1.191 215 W CA -0.466 56.844 57.345 -0.058 0.000 1.179 215 W CB 0.233 29.634 29.460 -0.098 0.000 1.469 215 W HN 0.457 nan 8.180 nan 0.000 0.577 216 G N 0.065 109.078 108.800 0.355 0.000 2.428 216 G HA2 0.501 4.460 3.960 -0.000 0.000 0.304 216 G HA3 0.501 4.460 3.960 -0.000 0.000 0.304 216 G C -2.048 173.037 174.900 0.308 0.000 1.303 216 G CA -0.801 44.431 45.100 0.219 0.000 0.825 216 G HN 0.529 nan 8.290 nan 0.000 0.484 220 c N 0.607 119.227 118.600 0.034 0.000 3.370 220 c HA 0.779 5.349 4.570 -0.000 0.000 0.190 220 c C 0.085 174.188 174.090 0.021 0.000 1.647 220 c CA -0.574 55.773 56.329 0.031 0.000 1.277 220 c CB -1.302 41.229 42.510 0.036 0.000 2.037 220 c HN 0.623 nan 8.230 nan 0.000 0.537 221 R N 0.575 121.058 120.500 -0.029 0.000 4.287 221 R HA 0.124 4.463 4.340 -0.000 0.000 0.240 221 R C -2.030 174.224 176.300 -0.076 0.000 1.008 221 R CA -0.626 55.453 56.100 -0.034 0.000 1.248 221 R CB 0.680 30.970 30.300 -0.017 0.000 1.227 221 R HN 0.259 nan 8.270 nan 0.000 0.590 222 D N 1.012 121.380 120.400 -0.054 0.000 2.488 222 D HA 0.178 4.818 4.640 -0.000 0.000 0.238 222 D C 1.459 177.706 176.300 -0.089 0.000 1.138 222 D CA 2.235 56.194 54.000 -0.069 0.000 0.873 222 D CB 1.023 41.809 40.800 -0.024 0.000 1.183 222 D HN 0.798 nan 8.370 nan 0.000 0.458 223 G N 1.633 110.340 108.800 -0.155 0.000 2.241 223 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 223 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 223 G C 0.459 175.243 174.900 -0.194 0.000 0.998 223 G CA 0.040 45.081 45.100 -0.099 0.000 0.621 223 G HN 0.434 nan 8.290 nan 0.000 0.519 224 K N -0.172 120.037 120.400 -0.319 0.000 2.139 224 K HA 0.780 5.100 4.320 -0.000 0.000 0.243 224 K C -0.908 175.334 176.600 -0.597 0.000 0.983 224 K CA -0.546 55.606 56.287 -0.224 0.000 0.890 224 K CB 1.345 33.818 32.500 -0.045 0.000 1.090 224 K HN 0.273 nan 8.250 nan 0.000 0.445 225 Y N -1.609 118.714 120.300 0.039 0.000 2.534 225 Y HA 0.362 4.912 4.550 -0.000 0.000 0.345 225 Y C 0.700 176.512 175.900 -0.147 0.000 1.031 225 Y CA -1.151 56.906 58.100 -0.072 0.000 1.022 225 Y CB 1.890 40.239 38.460 -0.186 0.000 1.292 225 Y HN 0.691 nan 8.280 nan 0.000 0.459 226 G N 1.449 110.248 108.800 -0.002 0.000 2.442 226 G HA2 0.400 4.359 3.960 -0.000 0.000 0.249 226 G HA3 0.400 4.359 3.960 -0.000 0.000 0.249 226 G C -1.316 173.306 174.900 -0.462 0.000 1.263 226 G CA -0.050 44.952 45.100 -0.163 0.000 0.846 226 G HN 0.339 nan 8.290 nan 0.000 0.555 227 F N 0.296 119.733 119.950 -0.855 0.000 2.450 227 F HA 0.576 5.102 4.527 -0.001 0.000 0.332 227 F C -0.390 174.780 175.800 -1.049 0.000 1.093 227 F CA -0.342 57.085 58.000 -0.955 0.000 1.003 227 F CB 2.044 40.040 39.000 -1.672 0.000 1.151 227 F HN 0.328 nan 8.300 nan 0.000 0.474 228 Y N -0.083 119.820 120.300 -0.661 0.000 2.512 228 Y HA 0.390 4.939 4.550 -0.000 0.000 0.348 228 Y C 0.156 175.765 175.900 -0.485 0.000 0.990 228 Y CA -1.421 56.275 58.100 -0.674 0.000 1.033 228 Y CB 1.611 39.326 38.460 -1.241 0.000 1.259 228 Y HN 0.390 nan 8.280 nan 0.000 0.461 229 T N 2.662 117.195 114.554 -0.035 0.000 2.888 229 T HA -0.037 4.312 4.350 -0.000 0.000 0.301 229 T C -0.207 174.600 174.700 0.178 0.000 1.001 229 T CA -0.013 62.151 62.100 0.105 0.000 1.147 229 T CB -0.171 68.782 68.868 0.142 0.000 0.931 229 T HN 0.454 nan 8.240 nan 0.000 0.541 230 H N 4.511 123.695 119.070 0.191 0.000 3.067 230 H HA 0.165 4.721 4.556 -0.001 0.000 0.265 230 H C 1.028 176.510 175.328 0.257 0.000 1.234 230 H CA -0.464 55.780 56.048 0.327 0.000 1.452 230 H CB 0.000 29.937 29.762 0.292 0.000 1.527 230 H HN 0.383 nan 8.280 nan 0.000 0.486 231 V N 5.924 126.081 119.914 0.405 0.000 2.287 231 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 231 V C 2.210 178.533 176.094 0.382 0.000 1.053 231 V CA 1.824 64.332 62.300 0.348 0.000 1.027 231 V CB -0.873 31.126 31.823 0.293 0.000 0.646 231 V HN 0.575 nan 8.190 nan 0.000 0.447 232 F N 1.266 121.414 119.950 0.330 0.000 2.171 232 F HA -0.136 4.390 4.527 -0.001 0.000 0.300 232 F C 2.564 178.493 175.800 0.215 0.000 1.090 232 F CA 1.593 59.745 58.000 0.254 0.000 1.293 232 F CB -0.333 38.804 39.000 0.227 0.000 1.013 232 F HN -0.027 nan 8.300 nan 0.000 0.486 233 R N 0.006 120.592 120.500 0.142 0.000 2.148 233 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 233 R C 1.627 177.875 176.300 -0.086 0.000 1.103 233 R CA 1.173 57.169 56.100 -0.174 0.000 0.983 233 R CB -0.414 29.696 30.300 -0.316 0.000 0.874 233 R HN 0.365 nan 8.270 nan 0.000 0.451 234 L N 0.080 121.337 121.223 0.057 0.000 2.769 234 L HA 0.142 4.482 4.340 -0.000 0.000 0.240 234 L C 2.007 178.991 176.870 0.191 0.000 1.163 234 L CA -0.056 54.872 54.840 0.147 0.000 0.962 234 L CB 0.099 42.276 42.059 0.198 0.000 1.258 234 L HN 0.002 nan 8.230 nan 0.000 0.513 235 K N 1.668 122.094 120.400 0.043 0.000 2.097 235 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 235 K C 2.478 179.086 176.600 0.014 0.000 1.049 235 K CA 1.772 58.078 56.287 0.032 0.000 0.933 235 K CB 0.101 32.577 32.500 -0.040 0.000 0.717 235 K HN 0.256 nan 8.250 nan 0.000 0.442 236 K N 0.410 120.804 120.400 -0.011 0.000 2.063 236 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 236 K C 1.551 178.187 176.600 0.061 0.000 1.048 236 K CA 1.766 58.056 56.287 0.004 0.000 0.928 236 K CB -1.423 31.080 32.500 0.004 0.000 0.713 236 K HN 0.596 nan 8.250 nan 0.000 0.442 237 W N 0.627 121.913 121.300 -0.023 0.000 2.379 237 W HA -0.011 4.649 4.660 -0.001 0.000 0.307 237 W C 1.786 178.269 176.519 -0.060 0.000 1.200 237 W CA 1.533 58.864 57.345 -0.022 0.000 1.297 237 W CB -0.079 29.411 29.460 0.050 0.000 1.140 237 W HN 0.224 nan 8.180 nan 0.000 0.507 238 I N 0.596 121.133 120.570 -0.054 0.000 2.151 238 I HA -0.381 3.788 4.170 -0.000 0.000 0.243 238 I C 2.518 178.367 176.117 -0.448 0.000 1.080 238 I CA 1.982 63.081 61.300 -0.337 0.000 1.339 238 I CB -0.825 37.148 38.000 -0.044 0.000 1.039 238 I HN 0.081 nan 8.210 nan 0.000 0.409 239 Q N 1.290 120.932 119.800 -0.264 0.000 2.084 239 Q HA -0.231 4.108 4.340 -0.000 0.000 0.202 239 Q C 2.145 177.962 176.000 -0.305 0.000 0.978 239 Q CA 1.748 57.398 55.803 -0.254 0.000 0.844 239 Q CB -0.238 28.418 28.738 -0.138 0.000 0.898 239 Q HN 0.276 nan 8.270 nan 0.000 0.426 240 K N -0.665 119.562 120.400 -0.288 0.000 2.009 240 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 240 K C 1.870 178.266 176.600 -0.341 0.000 1.049 240 K CA 1.711 57.841 56.287 -0.261 0.000 0.929 240 K CB -0.221 32.164 32.500 -0.192 0.000 0.714 240 K HN 0.175 nan 8.250 nan 0.000 0.440 241 V N 1.868 121.448 119.914 -0.557 0.000 2.287 241 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 241 V C 2.397 178.169 176.094 -0.537 0.000 1.053 241 V CA 1.909 63.873 62.300 -0.560 0.000 1.027 241 V CB -0.344 30.839 31.823 -1.067 0.000 0.646 241 V HN 0.335 nan 8.190 nan 0.000 0.447 242 I N 0.015 120.098 120.570 -0.813 0.000 2.286 242 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 242 I C 2.245 178.152 176.117 -0.350 0.000 1.115 242 I CA 1.515 62.281 61.300 -0.891 0.000 1.392 242 I CB -0.464 36.944 38.000 -0.986 0.000 1.065 242 I HN 0.349 nan 8.210 nan 0.000 0.418 243 D N 0.432 120.658 120.400 -0.289 0.000 2.123 243 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 243 D C 2.241 178.426 176.300 -0.192 0.000 0.976 243 D CA 1.161 55.050 54.000 -0.183 0.000 0.831 243 D CB -0.240 40.459 40.800 -0.167 0.000 0.974 243 D HN 0.410 nan 8.370 nan 0.000 0.469 244 Q N -0.906 118.720 119.800 -0.289 0.000 2.123 244 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 244 Q C 0.833 176.414 176.000 -0.699 0.000 0.966 244 Q CA 0.859 56.341 55.803 -0.535 0.000 0.845 244 Q CB 0.097 28.381 28.738 -0.756 0.000 0.907 244 Q HN 0.315 nan 8.270 nan 0.000 0.439 245 F N -0.746 119.181 119.950 -0.039 0.000 2.698 245 F HA 0.313 4.839 4.527 -0.000 0.000 0.304 245 F C 1.174 177.138 175.800 0.274 0.000 1.108 245 F CA -0.620 57.447 58.000 0.111 0.000 1.263 245 F CB 0.145 39.223 39.000 0.130 0.000 1.013 245 F HN -0.098 nan 8.300 nan 0.000 0.532 246 G N 0.000 108.998 108.800 0.331 0.000 5.446 246 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 246 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 246 G CA 0.000 45.355 45.100 0.425 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925