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 1tbz_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 EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.151 176.117 0.057 0.000 1.063 16 I CA 0.000 61.337 61.300 0.061 0.000 1.566 16 I CB 0.000 38.021 38.000 0.036 0.000 1.214 17 V N 5.021 124.974 119.914 0.064 0.000 2.378 17 V HA 0.506 4.571 4.120 -0.090 0.000 0.288 17 V C 0.518 176.650 176.094 0.063 0.000 1.016 17 V CA -0.401 61.934 62.300 0.059 0.000 0.840 17 V CB 1.373 33.231 31.823 0.057 0.000 0.994 17 V HN 0.871 nan 8.190 nan 0.000 0.431 18 E N 1.790 122.019 120.200 0.049 0.000 2.957 18 E HA -0.165 4.131 4.350 -0.090 0.000 0.287 18 E C 0.640 177.270 176.600 0.049 0.000 0.976 18 E CA 1.007 57.434 56.400 0.045 0.000 0.907 18 E CB -1.094 28.638 29.700 0.052 0.000 1.456 18 E HN 1.008 nan 8.360 nan 0.000 0.421 19 G N -0.651 108.174 108.800 0.042 0.000 2.695 19 G HA2 0.678 4.584 3.960 -0.090 0.000 0.213 19 G HA3 0.678 4.584 3.960 -0.090 0.000 0.213 19 G C -0.152 174.759 174.900 0.019 0.000 1.406 19 G CA 0.358 45.479 45.100 0.035 0.000 1.049 19 G HN 0.124 nan 8.290 nan 0.000 0.573 20 S N -0.850 114.853 115.700 0.005 0.000 2.638 20 S HA 0.431 4.846 4.470 -0.090 0.000 0.274 20 S C -1.811 172.782 174.600 -0.013 0.000 1.157 20 S CA -0.741 57.460 58.200 0.002 0.000 0.826 20 S CB 1.808 65.011 63.200 0.006 0.000 1.139 20 S HN 0.513 nan 8.310 nan 0.000 0.474 21 D N 1.869 122.267 120.400 -0.003 0.000 2.424 21 D HA 0.442 5.028 4.640 -0.090 0.000 0.244 21 D C 0.336 176.641 176.300 0.009 0.000 1.134 21 D CA 0.106 54.104 54.000 -0.004 0.000 0.881 21 D CB 0.478 41.292 40.800 0.024 0.000 1.191 21 D HN 0.668 nan 8.370 nan 0.000 0.445 22 A N 2.666 125.488 122.820 0.004 0.000 2.425 22 A HA 0.182 4.448 4.320 -0.090 0.000 0.242 22 A C 0.525 178.156 177.584 0.078 0.000 1.077 22 A CA -0.342 51.698 52.037 0.004 0.000 0.781 22 A CB 0.201 19.197 19.000 -0.007 0.000 1.020 22 A HN 0.547 nan 8.150 nan 0.000 0.494 23 E N 0.896 121.087 120.200 -0.014 0.000 2.314 23 E HA 0.338 4.634 4.350 -0.090 0.000 0.262 23 E C -0.404 176.121 176.600 -0.125 0.000 1.093 23 E CA -0.821 55.549 56.400 -0.049 0.000 0.908 23 E CB 0.598 30.262 29.700 -0.059 0.000 1.091 23 E HN 0.465 nan 8.360 nan 0.000 0.425 24 I N 1.568 122.011 120.570 -0.211 0.000 2.618 24 I HA 0.009 4.125 4.170 -0.090 0.000 0.284 24 I C 1.442 177.486 176.117 -0.121 0.000 1.146 24 I CA 0.905 62.052 61.300 -0.256 0.000 1.425 24 I CB -0.254 37.621 38.000 -0.207 0.000 1.383 24 I HN 0.973 nan 8.210 nan 0.000 0.562 25 G N 5.388 114.139 108.800 -0.081 0.000 2.166 25 G HA2 -0.341 3.565 3.960 -0.090 0.000 0.260 25 G HA3 -0.341 3.565 3.960 -0.090 0.000 0.260 25 G C 0.958 175.701 174.900 -0.261 0.000 0.986 25 G CA 0.661 45.688 45.100 -0.122 0.000 0.683 25 G HN 0.666 nan 8.290 nan 0.000 0.527 26 M N -0.177 119.261 119.600 -0.270 0.000 2.319 26 M HA 0.228 4.654 4.480 -0.090 0.000 0.265 26 M C 1.322 177.254 176.300 -0.612 0.000 1.068 26 M CA 1.874 56.964 55.300 -0.351 0.000 1.118 26 M CB 0.271 32.724 32.600 -0.244 0.000 1.395 26 M HN 0.338 nan 8.290 nan 0.000 0.435 27 S N 0.274 115.570 115.700 -0.672 0.000 2.486 27 S HA 0.333 4.749 4.470 -0.090 0.000 0.144 27 S C -2.216 171.734 174.600 -1.084 0.000 1.542 27 S CA -1.126 56.408 58.200 -1.109 0.000 1.262 27 S CB 0.566 63.402 63.200 -0.608 0.000 1.462 27 S HN 0.171 nan 8.310 nan 0.000 0.381 28 P HA 0.079 nan 4.420 nan 0.000 0.239 28 P C 0.585 177.676 177.300 -0.348 0.000 1.184 28 P CA 0.305 63.087 63.100 -0.530 0.000 0.760 28 P CB -0.413 31.078 31.700 -0.347 0.000 0.884 29 W N -1.347 119.925 121.300 -0.047 0.000 3.278 29 W HA 0.416 5.027 4.660 -0.081 0.000 0.308 29 W C 0.501 177.033 176.519 0.022 0.000 1.253 29 W CA -0.601 56.726 57.345 -0.031 0.000 1.759 29 W CB -1.328 28.103 29.460 -0.048 0.000 1.093 29 W HN -0.173 nan 8.180 nan 0.000 0.648 30 Q N 2.349 122.140 119.800 -0.014 0.000 2.289 30 Q HA 0.284 4.570 4.340 -0.090 0.000 0.273 30 Q C -0.650 175.483 176.000 0.221 0.000 1.029 30 Q CA 0.291 56.147 55.803 0.088 0.000 0.896 30 Q CB 0.800 29.465 28.738 -0.121 0.000 1.182 30 Q HN 0.129 nan 8.270 nan 0.000 0.385 31 V N 5.310 125.397 119.914 0.289 0.000 2.815 31 V HA 0.475 4.541 4.120 -0.090 0.000 0.314 31 V C -0.354 175.980 176.094 0.400 0.000 1.064 31 V CA -0.975 61.508 62.300 0.303 0.000 0.952 31 V CB 1.911 33.874 31.823 0.233 0.000 1.020 31 V HN 0.946 nan 8.190 nan 0.000 0.439 32 M N 4.335 124.103 119.600 0.280 0.000 2.114 32 M HA 0.505 4.931 4.480 -0.090 0.000 0.332 32 M C -1.463 174.938 176.300 0.169 0.000 1.014 32 M CA -0.448 54.957 55.300 0.175 0.000 0.956 32 M CB 0.877 33.371 32.600 -0.177 0.000 1.551 32 M HN 0.515 nan 8.290 nan 0.000 0.427 33 L N 5.731 127.062 121.223 0.180 0.000 2.313 33 L HA 0.361 4.647 4.340 -0.090 0.000 0.282 33 L C -1.362 175.608 176.870 0.166 0.000 1.092 33 L CA 0.071 55.001 54.840 0.150 0.000 0.831 33 L CB 0.493 42.617 42.059 0.108 0.000 1.159 33 L HN 0.737 nan 8.230 nan 0.000 0.442 34 F N 4.552 124.500 119.950 -0.003 0.000 2.536 34 F HA 0.429 4.913 4.527 -0.072 0.000 0.322 34 F C 0.464 176.253 175.800 -0.017 0.000 1.144 34 F CA -0.628 57.358 58.000 -0.023 0.000 0.924 34 F CB 1.285 40.262 39.000 -0.040 0.000 1.181 34 F HN 0.409 nan 8.300 nan 0.000 0.438 35 R N 1.588 121.688 120.500 -0.665 0.000 2.697 35 R HA 0.337 4.623 4.340 -0.090 0.000 0.262 35 R C -0.285 175.753 176.300 -0.437 0.000 1.255 35 R CA -0.440 55.388 56.100 -0.454 0.000 1.136 35 R CB 0.813 30.863 30.300 -0.417 0.000 1.169 35 R HN 0.610 nan 8.270 nan 0.000 0.594 36 S N 1.550 117.200 115.700 -0.083 0.000 2.481 36 S HA 0.188 4.603 4.470 -0.090 0.000 0.276 36 S C -2.113 172.440 174.600 -0.078 0.000 1.247 36 S CA -1.310 56.848 58.200 -0.069 0.000 1.053 36 S CB 0.645 63.823 63.200 -0.036 0.000 0.925 36 S HN 0.260 nan 8.310 nan 0.000 0.491 37 P HA 0.061 nan 4.420 nan 0.000 0.267 37 P C -0.632 176.573 177.300 -0.159 0.000 1.205 37 P CA -0.164 62.884 63.100 -0.087 0.000 0.765 37 P CB 0.264 31.918 31.700 -0.077 0.000 0.828 38 Q N 2.649 122.373 119.800 -0.127 0.000 2.247 38 Q HA 0.078 4.364 4.340 -0.090 0.000 0.288 38 Q C 0.302 176.065 176.000 -0.396 0.000 1.079 38 Q CA 0.844 56.504 55.803 -0.239 0.000 0.932 38 Q CB 0.043 28.888 28.738 0.179 0.000 1.133 38 Q HN 0.577 nan 8.270 nan 0.000 0.377 39 E N 0.947 120.593 120.200 -0.923 0.000 2.392 39 E HA 0.262 4.558 4.350 -0.090 0.000 0.281 39 E C -1.339 174.911 176.600 -0.584 0.000 1.088 39 E CA -0.955 55.145 56.400 -0.500 0.000 0.850 39 E CB 0.461 30.015 29.700 -0.244 0.000 1.267 39 E HN 0.308 nan 8.360 nan 0.000 0.438 40 L N 3.162 124.279 121.223 -0.177 0.000 2.477 40 L HA 0.127 4.413 4.340 -0.090 0.000 0.272 40 L C 0.218 177.054 176.870 -0.056 0.000 1.157 40 L CA 0.149 54.963 54.840 -0.044 0.000 0.889 40 L CB 0.916 43.000 42.059 0.040 0.000 1.158 40 L HN 0.892 nan 8.230 nan 0.000 0.473 41 L N 6.023 127.221 121.223 -0.042 0.000 2.121 41 L HA 0.184 4.470 4.340 -0.090 0.000 0.200 41 L C 0.407 177.307 176.870 0.050 0.000 1.077 41 L CA 1.212 56.043 54.840 -0.015 0.000 0.766 41 L CB 0.430 42.468 42.059 -0.036 0.000 0.931 41 L HN 0.738 nan 8.230 nan 0.000 0.452 42 c N -2.331 116.323 118.600 0.089 0.000 3.249 42 c HA 0.640 5.155 4.570 -0.090 0.000 0.350 42 c C 0.430 174.635 174.090 0.192 0.000 1.431 42 c CA -0.821 55.582 56.329 0.124 0.000 1.209 42 c CB 0.710 43.257 42.510 0.062 0.000 1.546 42 c HN 0.545 nan 8.230 nan 0.000 0.450 43 G N 0.002 108.932 108.800 0.217 0.000 2.543 43 G HA2 0.853 4.759 3.960 -0.090 0.000 0.290 43 G HA3 0.853 4.759 3.960 -0.090 0.000 0.290 43 G C -0.582 174.446 174.900 0.213 0.000 1.310 43 G CA 0.450 45.718 45.100 0.279 0.000 1.025 43 G HN 1.799 nan 8.290 nan 0.000 0.502 44 A N -1.344 121.613 122.820 0.230 0.000 2.490 44 A HA 0.752 5.017 4.320 -0.090 0.000 0.292 44 A C -0.484 177.237 177.584 0.229 0.000 1.047 44 A CA 0.196 52.355 52.037 0.203 0.000 0.632 44 A CB 0.766 19.877 19.000 0.185 0.000 1.323 44 A HN 2.147 nan 8.150 nan 0.000 0.448 45 S N -0.419 115.413 115.700 0.221 0.000 2.541 45 S HA 0.687 5.103 4.470 -0.090 0.000 0.280 45 S C -1.109 173.624 174.600 0.221 0.000 1.112 45 S CA -0.568 57.779 58.200 0.245 0.000 0.925 45 S CB 1.433 64.772 63.200 0.231 0.000 1.067 45 S HN 1.909 nan 8.310 nan 0.000 0.479 46 L N 3.853 125.219 121.223 0.238 0.000 2.281 46 L HA 0.541 4.827 4.340 -0.090 0.000 0.285 46 L C 0.635 177.588 176.870 0.137 0.000 1.074 46 L CA -0.271 54.683 54.840 0.190 0.000 0.817 46 L CB 0.516 42.671 42.059 0.161 0.000 1.168 46 L HN 0.877 nan 8.230 nan 0.000 0.434 47 I N 1.117 121.776 120.570 0.147 0.000 4.181 47 I HA 0.398 4.513 4.170 -0.090 0.000 0.331 47 I C 0.327 176.515 176.117 0.119 0.000 1.312 47 I CA 0.296 61.653 61.300 0.095 0.000 1.146 47 I CB 0.165 38.221 38.000 0.093 0.000 1.074 47 I HN 0.622 nan 8.210 nan 0.000 0.402 48 S N 0.700 116.527 115.700 0.212 0.000 2.655 48 S HA 0.167 4.583 4.470 -0.090 0.000 0.266 48 S C -0.175 174.678 174.600 0.421 0.000 1.149 48 S CA -0.005 58.379 58.200 0.307 0.000 0.818 48 S CB 0.905 64.303 63.200 0.330 0.000 1.130 48 S HN 0.302 nan 8.310 nan 0.000 0.476 49 D N -0.152 120.541 120.400 0.489 0.000 2.378 49 D HA 0.073 4.659 4.640 -0.090 0.000 0.227 49 D C 1.004 177.406 176.300 0.171 0.000 1.012 49 D CA 0.239 54.460 54.000 0.369 0.000 0.905 49 D CB -0.093 40.675 40.800 -0.052 0.000 0.895 49 D HN 0.390 nan 8.370 nan 0.000 0.532 50 R N -1.255 119.320 120.500 0.124 0.000 2.539 50 R HA 0.153 4.438 4.340 -0.090 0.000 0.342 50 R C -0.982 175.207 176.300 -0.184 0.000 0.941 50 R CA -0.211 55.837 56.100 -0.088 0.000 1.146 50 R CB 0.463 30.610 30.300 -0.254 0.000 1.541 50 R HN 0.071 nan 8.270 nan 0.000 0.525 51 W N 0.428 121.793 121.300 0.110 0.000 2.739 51 W HA 0.494 5.099 4.660 -0.090 0.000 0.331 51 W C -0.399 176.184 176.519 0.106 0.000 1.049 51 W CA -0.765 56.637 57.345 0.096 0.000 1.234 51 W CB 1.871 31.371 29.460 0.067 0.000 1.404 51 W HN -0.398 nan 8.180 nan 0.000 0.477 52 V N 4.685 124.825 119.914 0.377 0.000 2.555 52 V HA 0.438 4.504 4.120 -0.090 0.000 0.302 52 V C -0.818 175.439 176.094 0.272 0.000 1.038 52 V CA -1.073 61.391 62.300 0.273 0.000 0.887 52 V CB 1.608 33.559 31.823 0.213 0.000 0.991 52 V HN 0.341 nan 8.190 nan 0.000 0.434 53 L N 4.227 125.585 121.223 0.225 0.000 2.296 53 L HA 0.826 5.112 4.340 -0.090 0.000 0.286 53 L C -0.017 176.962 176.870 0.183 0.000 1.023 53 L CA 0.917 55.882 54.840 0.208 0.000 0.812 53 L CB 1.686 43.856 42.059 0.185 0.000 1.223 53 L HN 0.853 nan 8.230 nan 0.000 0.421 54 T N 3.008 117.661 114.554 0.165 0.000 2.778 54 T HA 0.800 5.096 4.350 -0.090 0.000 0.293 54 T C -1.194 173.540 174.700 0.056 0.000 1.144 54 T CA -0.141 62.023 62.100 0.107 0.000 1.010 54 T CB 1.370 70.289 68.868 0.085 0.000 1.325 54 T HN 0.800 nan 8.240 nan 0.000 0.515 55 A N 0.974 123.773 122.820 -0.035 0.000 2.362 55 A HA 0.649 4.915 4.320 -0.090 0.000 0.276 55 A C 1.483 178.919 177.584 -0.247 0.000 1.153 55 A CA 0.280 52.232 52.037 -0.142 0.000 0.813 55 A CB 0.014 18.862 19.000 -0.254 0.000 1.081 55 A HN 1.123 nan 8.150 nan 0.000 0.507 56 A N 1.834 124.471 122.820 -0.305 0.000 1.978 56 A HA -0.180 4.086 4.320 -0.090 0.000 0.220 56 A C 1.799 179.131 177.584 -0.420 0.000 1.170 56 A CA 1.772 53.529 52.037 -0.467 0.000 0.636 56 A CB -0.958 17.466 19.000 -0.961 0.000 0.810 56 A HN 1.103 nan 8.150 nan 0.000 0.448 57 H N -1.953 116.956 119.070 -0.269 0.000 2.545 57 H HA -0.056 4.446 4.556 -0.090 0.000 0.282 57 H C 1.657 177.007 175.328 0.035 0.000 1.020 57 H CA 1.259 57.327 56.048 0.033 0.000 1.243 57 H CB -0.629 29.237 29.762 0.174 0.000 1.377 57 H HN 0.426 nan 8.280 nan 0.000 0.581 58 c N 1.159 119.546 118.600 -0.356 0.000 2.448 58 c HA 0.189 4.705 4.570 -0.090 0.000 0.280 58 c C 1.497 175.560 174.090 -0.045 0.000 1.398 58 c CA -0.161 56.068 56.329 -0.166 0.000 1.774 58 c CB -0.738 41.665 42.510 -0.178 0.000 1.888 58 c HN 0.350 nan 8.230 nan 0.000 0.519 59 L N 0.296 121.491 121.223 -0.045 0.000 2.365 59 L HA 0.431 4.717 4.340 -0.090 0.000 0.267 59 L C 0.646 177.519 176.870 0.006 0.000 1.033 59 L CA -0.147 54.685 54.840 -0.013 0.000 0.802 59 L CB 0.866 42.919 42.059 -0.010 0.000 1.267 59 L HN 0.094 nan 8.230 nan 0.000 0.457 60 T N -3.697 110.840 114.554 -0.029 0.000 2.943 60 T HA 0.282 4.577 4.350 -0.090 0.000 0.284 60 T C 0.694 175.377 174.700 -0.029 0.000 1.015 60 T CA -0.737 61.344 62.100 -0.033 0.000 1.042 60 T CB 1.719 70.567 68.868 -0.034 0.000 1.055 60 T HN 0.552 nan 8.240 nan 0.000 0.500 61 E N 1.208 121.386 120.200 -0.037 0.000 2.108 61 E HA -0.265 4.031 4.350 -0.090 0.000 0.203 61 E C 2.071 178.659 176.600 -0.020 0.000 1.022 61 E CA 2.212 58.593 56.400 -0.032 0.000 0.823 61 E CB -0.380 29.290 29.700 -0.049 0.000 0.744 61 E HN 0.846 nan 8.360 nan 0.000 0.456 62 N N 0.345 119.031 118.700 -0.023 0.000 2.519 62 N HA -0.157 4.529 4.740 -0.090 0.000 0.186 62 N C 0.363 175.865 175.510 -0.014 0.000 1.062 62 N CA 1.039 54.079 53.050 -0.017 0.000 0.910 62 N CB -0.021 38.455 38.487 -0.019 0.000 0.958 62 N HN 0.122 nan 8.380 nan 0.000 0.445 63 D N 0.540 120.930 120.400 -0.018 0.000 2.349 63 D HA 0.197 4.783 4.640 -0.090 0.000 0.215 63 D C 0.448 176.739 176.300 -0.015 0.000 1.016 63 D CA 0.342 54.329 54.000 -0.022 0.000 0.870 63 D CB 0.522 41.303 40.800 -0.031 0.000 0.917 63 D HN 0.320 nan 8.370 nan 0.000 0.524 64 L N 0.079 121.304 121.223 0.002 0.000 2.333 64 L HA 0.459 4.745 4.340 -0.090 0.000 0.263 64 L C -0.955 175.950 176.870 0.058 0.000 1.014 64 L CA -1.053 53.803 54.840 0.027 0.000 0.820 64 L CB 2.130 44.204 42.059 0.025 0.000 1.352 64 L HN -0.306 nan 8.230 nan 0.000 0.421 65 L N 1.641 122.931 121.223 0.112 0.000 2.365 65 L HA 0.574 4.860 4.340 -0.090 0.000 0.273 65 L C -0.508 176.459 176.870 0.163 0.000 1.000 65 L CA -0.420 54.507 54.840 0.144 0.000 0.819 65 L CB 2.106 44.289 42.059 0.208 0.000 1.284 65 L HN 0.206 nan 8.230 nan 0.000 0.418 66 V N 4.704 124.686 119.914 0.113 0.000 2.347 66 V HA 0.497 4.563 4.120 -0.090 0.000 0.280 66 V C -0.102 176.043 176.094 0.085 0.000 1.021 66 V CA -0.644 61.723 62.300 0.110 0.000 0.847 66 V CB 1.288 33.169 31.823 0.097 0.000 0.990 66 V HN 0.618 nan 8.190 nan 0.000 0.444 67 R N 6.355 126.899 120.500 0.072 0.000 2.265 67 R HA 0.642 4.928 4.340 -0.090 0.000 0.328 67 R C -0.942 175.402 176.300 0.074 0.000 0.969 67 R CA -0.406 55.709 56.100 0.024 0.000 0.832 67 R CB 1.515 31.756 30.300 -0.098 0.000 1.139 67 R HN 0.583 nan 8.270 nan 0.000 0.457 68 I N 0.721 121.343 120.570 0.087 0.000 2.460 68 I HA 0.423 4.538 4.170 -0.090 0.000 0.298 68 I C 1.021 177.200 176.117 0.103 0.000 0.989 68 I CA -0.617 60.755 61.300 0.120 0.000 1.173 68 I CB 1.932 40.012 38.000 0.134 0.000 1.338 68 I HN 0.888 nan 8.210 nan 0.000 0.456 69 G N 3.583 112.457 108.800 0.123 0.000 2.132 69 G HA2 -0.208 3.698 3.960 -0.090 0.000 0.228 69 G HA3 -0.208 3.698 3.960 -0.090 0.000 0.228 69 G C 0.048 174.991 174.900 0.072 0.000 1.000 69 G CA -0.408 44.758 45.100 0.111 0.000 0.693 69 G HN 0.621 nan 8.290 nan 0.000 0.515 70 K N -1.141 119.348 120.400 0.148 0.000 2.118 70 K HA 0.566 4.832 4.320 -0.090 0.000 0.264 70 K C 0.714 177.540 176.600 0.376 0.000 1.000 70 K CA -0.313 56.081 56.287 0.178 0.000 0.929 70 K CB 1.300 33.842 32.500 0.070 0.000 1.021 70 K HN 0.337 nan 8.250 nan 0.000 0.463 71 H N -0.366 118.813 119.070 0.181 0.000 2.089 71 H HA 0.130 4.620 4.556 -0.110 0.000 0.206 71 H C 0.064 175.579 175.328 0.311 0.000 0.872 71 H CA 0.244 56.414 56.048 0.204 0.000 0.979 71 H CB 0.519 30.299 29.762 0.030 0.000 1.266 71 H HN 0.461 nan 8.280 nan 0.000 0.389 72 S N 0.632 116.390 115.700 0.096 0.000 2.564 72 S HA 0.142 4.558 4.470 -0.090 0.000 0.278 72 S C 1.414 175.952 174.600 -0.103 0.000 1.333 72 S CA -0.204 57.993 58.200 -0.006 0.000 1.048 72 S CB 0.872 64.054 63.200 -0.030 0.000 0.900 72 S HN 0.516 nan 8.310 nan 0.000 0.505 73 R N 2.569 122.997 120.500 -0.121 0.000 2.070 73 R HA -0.072 4.213 4.340 -0.090 0.000 0.232 73 R C 2.077 178.192 176.300 -0.308 0.000 1.138 73 R CA 2.342 58.215 56.100 -0.378 0.000 0.936 73 R CB -0.850 29.398 30.300 -0.086 0.000 0.839 73 R HN 0.694 nan 8.270 nan 0.000 0.429 74 T N 0.853 115.321 114.554 -0.142 0.000 2.939 74 T HA 0.098 4.394 4.350 -0.090 0.000 0.254 74 T C 0.207 174.864 174.700 -0.072 0.000 1.041 74 T CA 0.245 62.297 62.100 -0.080 0.000 1.142 74 T CB 0.121 68.970 68.868 -0.031 0.000 0.874 74 T HN 0.108 nan 8.240 nan 0.000 0.452 75 R N 0.835 121.295 120.500 -0.068 0.000 2.641 75 R HA 0.252 4.538 4.340 -0.090 0.000 0.269 75 R C 0.255 176.525 176.300 -0.050 0.000 1.074 75 R CA -0.371 55.702 56.100 -0.045 0.000 1.133 75 R CB -0.051 30.220 30.300 -0.049 0.000 1.029 75 R HN 0.290 nan 8.270 nan 0.000 0.488 76 Y N 1.168 121.394 120.300 -0.123 0.000 2.965 76 Y HA 0.125 4.649 4.550 -0.043 0.000 0.497 76 Y C 1.700 177.535 175.900 -0.109 0.000 1.444 76 Y CA 0.440 58.456 58.100 -0.141 0.000 2.064 76 Y CB 0.279 38.666 38.460 -0.122 0.000 1.739 76 Y HN 0.577 nan 8.280 nan 0.000 0.690 77 R N -1.329 118.750 120.500 -0.702 0.000 3.709 77 R HA 0.232 4.517 4.340 -0.090 0.000 0.111 77 R C 0.537 176.676 176.300 -0.269 0.000 0.726 77 R CA 0.540 56.367 56.100 -0.455 0.000 1.576 77 R CB -0.039 30.183 30.300 -0.131 0.000 1.644 77 R HN 0.680 nan 8.270 nan 0.000 0.456 78 N N 0.203 118.780 118.700 -0.205 0.000 2.204 78 N HA 0.258 4.944 4.740 -0.090 0.000 0.219 78 N C 0.830 176.272 175.510 -0.113 0.000 1.151 78 N CA -0.106 52.876 53.050 -0.114 0.000 0.867 78 N CB 0.880 39.334 38.487 -0.056 0.000 1.043 78 N HN 0.167 nan 8.380 nan 0.000 0.516 79 I N 0.422 120.869 120.570 -0.205 0.000 2.962 79 I HA 0.012 4.128 4.170 -0.090 0.000 0.246 79 I C 0.918 176.952 176.117 -0.140 0.000 1.091 79 I CA 0.464 61.616 61.300 -0.247 0.000 1.469 79 I CB -0.423 37.292 38.000 -0.475 0.000 1.324 79 I HN 0.158 nan 8.210 nan 0.000 0.461 80 E N 3.189 123.277 120.200 -0.186 0.000 2.343 80 E HA 0.283 4.579 4.350 -0.090 0.000 0.269 80 E C -0.642 175.945 176.600 -0.023 0.000 1.047 80 E CA -0.477 55.865 56.400 -0.096 0.000 0.874 80 E CB 1.203 30.820 29.700 -0.138 0.000 1.033 80 E HN 0.137 nan 8.360 nan 0.000 0.409 81 K N 3.031 123.455 120.400 0.041 0.000 2.323 81 K HA 0.404 4.669 4.320 -0.090 0.000 0.259 81 K C -0.682 175.961 176.600 0.072 0.000 0.947 81 K CA -0.654 55.676 56.287 0.072 0.000 0.819 81 K CB 1.426 33.977 32.500 0.085 0.000 1.109 81 K HN 0.533 nan 8.250 nan 0.000 0.429 82 I N 2.046 122.661 120.570 0.075 0.000 2.392 82 I HA 0.276 4.392 4.170 -0.090 0.000 0.295 82 I C -0.117 176.026 176.117 0.045 0.000 0.985 82 I CA -0.444 60.885 61.300 0.049 0.000 1.221 82 I CB 1.843 39.860 38.000 0.028 0.000 1.366 82 I HN 0.532 nan 8.210 nan 0.000 0.467 83 S N 5.947 121.674 115.700 0.046 0.000 2.595 83 S HA 0.663 5.079 4.470 -0.090 0.000 0.281 83 S C -0.588 174.032 174.600 0.034 0.000 1.117 83 S CA -1.014 57.208 58.200 0.037 0.000 0.873 83 S CB 2.294 65.518 63.200 0.039 0.000 1.108 83 S HN 0.444 nan 8.310 nan 0.000 0.477 84 M N 1.725 121.336 119.600 0.017 0.000 2.478 84 M HA 0.489 4.914 4.480 -0.090 0.000 0.327 84 M C -1.047 175.251 176.300 -0.003 0.000 1.187 84 M CA -0.583 54.723 55.300 0.009 0.000 1.022 84 M CB 0.811 33.411 32.600 -0.000 0.000 1.629 84 M HN 0.435 nan 8.290 nan 0.000 0.461 85 L N 1.091 122.310 121.223 -0.006 0.000 2.334 85 L HA 0.278 4.563 4.340 -0.090 0.000 0.277 85 L C 1.134 177.977 176.870 -0.044 0.000 1.075 85 L CA -0.110 54.716 54.840 -0.023 0.000 0.804 85 L CB 1.081 43.133 42.059 -0.011 0.000 1.174 85 L HN 0.835 nan 8.230 nan 0.000 0.438 86 E N 1.540 121.698 120.200 -0.069 0.000 2.216 86 E HA 0.025 4.321 4.350 -0.090 0.000 0.192 86 E C -0.109 176.437 176.600 -0.090 0.000 0.973 86 E CA 0.454 56.811 56.400 -0.072 0.000 0.851 86 E CB 0.702 30.351 29.700 -0.085 0.000 0.804 86 E HN 0.447 nan 8.360 nan 0.000 0.477 87 K N 0.121 120.456 120.400 -0.109 0.000 2.589 87 K HA 0.357 4.623 4.320 -0.090 0.000 0.265 87 K C -1.898 174.576 176.600 -0.210 0.000 0.935 87 K CA -0.280 55.880 56.287 -0.212 0.000 0.850 87 K CB 1.206 33.542 32.500 -0.274 0.000 1.372 87 K HN -0.003 nan 8.250 nan 0.000 0.420 88 I N 4.194 124.579 120.570 -0.308 0.000 2.392 88 I HA 0.421 4.536 4.170 -0.090 0.000 0.295 88 I C -0.876 175.041 176.117 -0.332 0.000 0.985 88 I CA -0.897 60.307 61.300 -0.161 0.000 1.221 88 I CB 1.053 39.016 38.000 -0.062 0.000 1.366 88 I HN 0.524 nan 8.210 nan 0.000 0.467 89 Y N 5.995 126.362 120.300 0.113 0.000 2.329 89 Y HA 0.503 4.998 4.550 -0.091 0.000 0.328 89 Y C -0.211 175.883 175.900 0.323 0.000 0.992 89 Y CA -0.778 57.413 58.100 0.153 0.000 1.151 89 Y CB 1.393 39.887 38.460 0.057 0.000 1.150 89 Y HN 0.219 nan 8.280 nan 0.000 0.450 90 I N 2.766 123.575 120.570 0.398 0.000 2.460 90 I HA 0.173 4.289 4.170 -0.090 0.000 0.298 90 I C 0.395 176.646 176.117 0.225 0.000 0.989 90 I CA -0.848 60.621 61.300 0.281 0.000 1.173 90 I CB 1.320 39.428 38.000 0.180 0.000 1.338 90 I HN 0.670 nan 8.210 nan 0.000 0.456 91 H N 7.848 126.761 119.070 -0.261 0.000 3.187 91 H HA 0.008 4.509 4.556 -0.091 0.000 0.286 91 H C -1.599 173.661 175.328 -0.113 0.000 0.944 91 H CA -0.699 54.974 56.048 -0.624 0.000 1.429 91 H CB 1.103 30.402 29.762 -0.772 0.000 1.483 91 H HN 0.307 nan 8.280 nan 0.000 0.555 92 P HA -0.121 nan 4.420 nan 0.000 0.216 92 P C 0.622 178.033 177.300 0.186 0.000 1.150 92 P CA 1.388 64.546 63.100 0.098 0.000 0.837 92 P CB 0.225 31.959 31.700 0.055 0.000 0.786 93 R N -1.613 119.094 120.500 0.346 0.000 2.586 93 R HA 0.120 4.406 4.340 -0.090 0.000 0.306 93 R C 0.273 176.630 176.300 0.095 0.000 1.079 93 R CA -0.644 55.569 56.100 0.189 0.000 1.083 93 R CB -0.558 29.835 30.300 0.154 0.000 1.306 93 R HN 0.185 nan 8.270 nan 0.000 0.567 94 Y N 2.167 122.486 120.300 0.032 0.000 2.610 94 Y HA -0.024 4.473 4.550 -0.089 0.000 0.332 94 Y C -0.132 175.752 175.900 -0.027 0.000 1.201 94 Y CA -0.714 57.372 58.100 -0.023 0.000 1.465 94 Y CB 0.251 38.760 38.460 0.081 0.000 1.283 94 Y HN -0.063 nan 8.280 nan 0.000 0.563 95 N N 8.167 126.703 118.700 -0.274 0.000 2.621 95 N HA 0.082 4.768 4.740 -0.090 0.000 0.237 95 N C -0.585 174.540 175.510 -0.640 0.000 0.997 95 N CA -0.782 51.959 53.050 -0.514 0.000 0.918 95 N CB -0.073 38.225 38.487 -0.316 0.000 1.122 95 N HN 0.780 nan 8.380 nan 0.000 0.510 96 W N 4.171 124.972 121.300 -0.831 0.000 2.564 96 W HA 0.238 4.844 4.660 -0.090 0.000 0.447 96 W C 0.856 177.195 176.519 -0.300 0.000 0.701 96 W CA -0.601 56.395 57.345 -0.581 0.000 2.223 96 W CB -0.578 28.563 29.460 -0.532 0.000 0.990 96 W HN 0.583 nan 8.180 nan 0.000 0.698 97 E N 3.296 123.291 120.200 -0.343 0.000 2.119 97 E HA -0.356 3.940 4.350 -0.090 0.000 0.221 97 E C 1.152 177.575 176.600 -0.296 0.000 1.062 97 E CA 2.921 59.157 56.400 -0.273 0.000 0.894 97 E CB -0.217 29.329 29.700 -0.255 0.000 0.785 97 E HN 0.417 nan 8.360 nan 0.000 0.472 98 N N -0.635 117.886 118.700 -0.299 0.000 2.194 98 N HA 0.037 4.722 4.740 -0.090 0.000 0.231 98 N C 0.186 175.488 175.510 -0.347 0.000 1.247 98 N CA 0.056 52.872 53.050 -0.389 0.000 0.884 98 N CB 0.611 38.902 38.487 -0.326 0.000 1.146 98 N HN 0.245 nan 8.380 nan 0.000 0.516 99 L N 0.323 121.442 121.223 -0.173 0.000 4.089 99 L HA -0.201 4.085 4.340 -0.090 0.000 0.408 99 L C -0.619 176.340 176.870 0.149 0.000 1.184 99 L CA 0.298 55.183 54.840 0.075 0.000 0.947 99 L CB -2.109 39.944 42.059 -0.010 0.000 2.066 99 L HN 0.326 nan 8.230 nan 0.000 0.851 100 D N 1.052 121.474 120.400 0.038 0.000 2.458 100 D HA 0.291 4.877 4.640 -0.090 0.000 0.243 100 D C 0.880 177.212 176.300 0.054 0.000 1.146 100 D CA 0.430 54.447 54.000 0.028 0.000 0.877 100 D CB 0.327 41.095 40.800 -0.054 0.000 1.176 100 D HN 0.263 nan 8.370 nan 0.000 0.461 101 R N 1.679 122.170 120.500 -0.016 0.000 3.332 101 R HA -0.203 4.082 4.340 -0.090 0.000 0.263 101 R C -0.748 175.531 176.300 -0.034 0.000 1.053 101 R CA 0.427 56.429 56.100 -0.163 0.000 0.705 101 R CB -1.642 28.331 30.300 -0.546 0.000 1.166 101 R HN 0.406 nan 8.270 nan 0.000 0.427 102 D N 1.384 121.825 120.400 0.067 0.000 2.545 102 D HA 0.333 4.919 4.640 -0.090 0.000 0.227 102 D C -0.153 176.119 176.300 -0.046 0.000 1.150 102 D CA 0.197 54.208 54.000 0.019 0.000 1.046 102 D CB 0.138 41.063 40.800 0.210 0.000 1.098 102 D HN 0.397 nan 8.370 nan 0.000 0.502 103 I N 0.800 121.291 120.570 -0.133 0.000 2.918 103 I HA 0.698 4.814 4.170 -0.090 0.000 0.301 103 I C -1.858 174.257 176.117 -0.003 0.000 1.312 103 I CA -0.614 60.677 61.300 -0.014 0.000 1.007 103 I CB 1.810 39.847 38.000 0.063 0.000 1.281 103 I HN 0.252 nan 8.210 nan 0.000 0.440 104 A N 6.519 129.440 122.820 0.169 0.000 2.612 104 A HA 0.785 5.051 4.320 -0.090 0.000 0.293 104 A C -2.212 175.597 177.584 0.375 0.000 1.075 104 A CA -0.542 51.681 52.037 0.311 0.000 0.680 104 A CB 1.678 20.768 19.000 0.151 0.000 1.279 104 A HN 0.621 nan 8.150 nan 0.000 0.411 105 L N 1.086 122.575 121.223 0.444 0.000 2.346 105 L HA 0.668 4.954 4.340 -0.090 0.000 0.276 105 L C -0.619 176.533 176.870 0.470 0.000 1.006 105 L CA -0.333 54.744 54.840 0.395 0.000 0.817 105 L CB 1.977 44.172 42.059 0.227 0.000 1.272 105 L HN 0.778 nan 8.230 nan 0.000 0.421 106 M N 3.463 123.327 119.600 0.439 0.000 2.190 106 M HA 0.383 4.809 4.480 -0.090 0.000 0.312 106 M C -0.691 175.732 176.300 0.205 0.000 0.990 106 M CA -0.474 55.007 55.300 0.301 0.000 0.927 106 M CB 2.218 34.925 32.600 0.179 0.000 1.571 106 M HN 0.309 nan 8.290 nan 0.000 0.427 107 K N 4.003 124.390 120.400 -0.022 0.000 2.248 107 K HA 0.536 4.802 4.320 -0.090 0.000 0.281 107 K C -1.070 175.365 176.600 -0.276 0.000 1.054 107 K CA -0.398 55.564 56.287 -0.542 0.000 0.903 107 K CB 0.741 32.821 32.500 -0.700 0.000 1.077 107 K HN 0.686 nan 8.250 nan 0.000 0.474 108 L N 4.694 125.745 121.223 -0.287 0.000 2.439 108 L HA 0.101 4.387 4.340 -0.090 0.000 0.269 108 L C 1.607 178.393 176.870 -0.141 0.000 1.179 108 L CA -0.653 54.104 54.840 -0.138 0.000 0.828 108 L CB 0.548 42.561 42.059 -0.077 0.000 1.106 108 L HN 0.669 nan 8.230 nan 0.000 0.467 109 K N 1.683 122.034 120.400 -0.082 0.000 2.020 109 K HA -0.076 4.190 4.320 -0.090 0.000 0.212 109 K C 0.169 176.732 176.600 -0.061 0.000 1.050 109 K CA 1.698 57.947 56.287 -0.063 0.000 0.929 109 K CB -0.020 32.458 32.500 -0.036 0.000 0.714 109 K HN 0.524 nan 8.250 nan 0.000 0.443 110 K N 0.507 120.878 120.400 -0.049 0.000 2.427 110 K HA 0.309 4.575 4.320 -0.090 0.000 0.252 110 K C -2.655 173.922 176.600 -0.037 0.000 0.931 110 K CA -2.068 54.196 56.287 -0.040 0.000 0.793 110 K CB 2.042 34.528 32.500 -0.022 0.000 1.211 110 K HN -0.132 nan 8.250 nan 0.000 0.426 111 P HA -0.035 nan 4.420 nan 0.000 0.268 111 P C -0.589 176.701 177.300 -0.018 0.000 1.205 111 P CA -0.419 62.660 63.100 -0.036 0.000 0.771 111 P CB 0.678 32.341 31.700 -0.061 0.000 0.858 112 V N 2.420 122.349 119.914 0.026 0.000 2.567 112 V HA 0.583 4.649 4.120 -0.090 0.000 0.289 112 V C -0.081 176.006 176.094 -0.012 0.000 1.049 112 V CA -0.724 61.618 62.300 0.070 0.000 0.969 112 V CB 1.016 32.938 31.823 0.165 0.000 0.995 112 V HN 0.734 nan 8.190 nan 0.000 0.471 113 A N 6.396 129.223 122.820 0.011 0.000 2.328 113 A HA 0.683 4.948 4.320 -0.090 0.000 0.284 113 A C -0.401 177.291 177.584 0.181 0.000 1.160 113 A CA -0.406 51.602 52.037 -0.047 0.000 0.818 113 A CB 0.033 19.029 19.000 -0.006 0.000 1.087 113 A HN 0.683 nan 8.150 nan 0.000 0.504 114 F N 1.466 121.457 119.950 0.067 0.000 2.440 114 F HA 0.551 5.022 4.527 -0.093 0.000 0.323 114 F C 1.320 177.166 175.800 0.075 0.000 1.192 114 F CA 0.024 58.081 58.000 0.095 0.000 1.252 114 F CB 0.665 39.747 39.000 0.138 0.000 1.214 114 F HN 0.806 nan 8.300 nan 0.000 0.578 115 S N -0.771 115.091 115.700 0.270 0.000 2.683 115 S HA 0.274 4.689 4.470 -0.090 0.000 0.269 115 S C -0.034 174.512 174.600 -0.089 0.000 1.165 115 S CA -0.696 57.553 58.200 0.080 0.000 0.840 115 S CB 0.840 64.103 63.200 0.104 0.000 1.169 115 S HN 0.314 nan 8.310 nan 0.000 0.490 116 D N 0.064 120.254 120.400 -0.350 0.000 2.221 116 D HA 0.040 4.626 4.640 -0.090 0.000 0.204 116 D C 0.961 176.875 176.300 -0.643 0.000 0.982 116 D CA 1.705 55.339 54.000 -0.611 0.000 0.857 116 D CB -0.301 39.947 40.800 -0.920 0.000 0.934 116 D HN 0.577 nan 8.370 nan 0.000 0.475 117 Y N -0.616 119.661 120.300 -0.039 0.000 2.481 117 Y HA 0.347 4.866 4.550 -0.052 0.000 0.258 117 Y C 0.766 176.640 175.900 -0.043 0.000 1.103 117 Y CA -0.197 57.867 58.100 -0.061 0.000 1.287 117 Y CB 0.578 39.014 38.460 -0.040 0.000 1.108 117 Y HN -0.161 nan 8.280 nan 0.000 0.529 118 I N 0.603 121.239 120.570 0.109 0.000 2.448 118 I HA 0.335 4.450 4.170 -0.090 0.000 0.281 118 I C -1.261 174.884 176.117 0.047 0.000 1.027 118 I CA -0.469 60.895 61.300 0.106 0.000 1.111 118 I CB 1.354 39.475 38.000 0.202 0.000 1.236 118 I HN 0.026 nan 8.210 nan 0.000 0.452 119 H N 7.183 126.126 119.070 -0.212 0.000 3.086 119 H HA 0.439 4.939 4.556 -0.092 0.000 0.353 119 H C -2.955 172.265 175.328 -0.181 0.000 1.134 119 H CA -1.044 54.772 56.048 -0.387 0.000 1.248 119 H CB 2.990 32.651 29.762 -0.167 0.000 1.878 119 H HN 0.196 nan 8.280 nan 0.000 0.527 120 P HA 0.159 nan 4.420 nan 0.000 0.276 120 P C -0.732 176.514 177.300 -0.089 0.000 1.244 120 P CA -0.453 62.483 63.100 -0.272 0.000 0.801 120 P CB 1.423 32.924 31.700 -0.332 0.000 1.006 121 V N 1.521 121.339 119.914 -0.159 0.000 2.837 121 V HA 0.311 4.376 4.120 -0.090 0.000 0.310 121 V C -0.205 175.680 176.094 -0.347 0.000 1.059 121 V CA -0.504 61.473 62.300 -0.538 0.000 1.004 121 V CB 1.286 32.483 31.823 -1.043 0.000 1.045 121 V HN 0.681 nan 8.190 nan 0.000 0.465 122 C N 4.862 123.901 119.300 -0.434 0.000 2.443 122 C HA 0.526 4.932 4.460 -0.090 0.000 0.369 122 C C 0.104 175.030 174.990 -0.106 0.000 1.241 122 C CA -0.907 57.917 59.018 -0.324 0.000 2.413 122 C CB 0.117 27.423 27.740 -0.724 0.000 2.451 122 C HN 0.716 nan 8.230 nan 0.000 0.595 123 L N 3.601 124.862 121.223 0.062 0.000 2.289 123 L HA 0.377 4.663 4.340 -0.090 0.000 0.285 123 L C -1.945 175.123 176.870 0.330 0.000 1.049 123 L CA -1.415 53.532 54.840 0.179 0.000 0.804 123 L CB 0.718 42.857 42.059 0.134 0.000 1.195 123 L HN 0.432 nan 8.230 nan 0.000 0.428 124 P HA 0.037 nan 4.420 nan 0.000 0.269 124 P C -1.422 175.918 177.300 0.067 0.000 1.217 124 P CA -0.184 62.978 63.100 0.103 0.000 0.783 124 P CB 0.489 32.221 31.700 0.053 0.000 0.898 125 D N 0.156 120.442 120.400 -0.191 0.000 2.350 125 D HA 0.208 4.794 4.640 -0.090 0.000 0.238 125 D C 0.958 176.859 176.300 -0.664 0.000 0.989 125 D CA -0.976 52.892 54.000 -0.220 0.000 0.921 125 D CB 1.609 42.346 40.800 -0.104 0.000 1.297 125 D HN 0.253 nan 8.370 nan 0.000 0.490 126 R N 0.203 120.295 120.500 -0.680 0.000 2.140 126 R HA -0.284 4.002 4.340 -0.090 0.000 0.250 126 R C 1.543 177.530 176.300 -0.523 0.000 1.150 126 R CA 2.257 57.871 56.100 -0.809 0.000 0.966 126 R CB -0.016 30.179 30.300 -0.175 0.000 0.869 126 R HN 0.532 nan 8.270 nan 0.000 0.445 127 E N -0.321 119.676 120.200 -0.338 0.000 2.230 127 E HA -0.010 4.286 4.350 -0.090 0.000 0.192 127 E C -0.338 176.086 176.600 -0.294 0.000 0.987 127 E CA 0.745 56.995 56.400 -0.251 0.000 0.841 127 E CB 0.272 29.873 29.700 -0.164 0.000 0.783 127 E HN 0.156 nan 8.360 nan 0.000 0.481 128 T N 1.473 115.796 114.554 -0.385 0.000 2.769 128 T HA 0.233 4.529 4.350 -0.090 0.000 0.293 128 T C 0.771 175.233 174.700 -0.397 0.000 0.931 128 T CA 0.509 62.343 62.100 -0.444 0.000 1.139 128 T CB 0.382 68.815 68.868 -0.726 0.000 0.881 128 T HN 0.299 nan 8.240 nan 0.000 0.532 129 L N 1.676 122.823 121.223 -0.127 0.000 2.099 129 L HA -0.147 4.139 4.340 -0.090 0.000 0.484 129 L C 0.811 177.566 176.870 -0.191 0.000 0.718 129 L CA 0.354 55.171 54.840 -0.038 0.000 3.119 129 L CB -0.980 41.050 42.059 -0.048 0.000 0.745 129 L HN 0.513 nan 8.230 nan 0.000 0.741 130 L N 3.261 124.329 121.223 -0.258 0.000 2.450 130 L HA 0.043 4.329 4.340 -0.090 0.000 0.256 130 L C 0.169 176.818 176.870 -0.368 0.000 1.374 130 L CA 1.041 55.683 54.840 -0.331 0.000 1.210 130 L CB -0.367 41.515 42.059 -0.296 0.000 1.394 130 L HN 0.286 nan 8.230 nan 0.000 0.438 131 Q N 1.321 120.822 119.800 -0.499 0.000 2.347 131 Q HA 0.496 4.782 4.340 -0.090 0.000 0.271 131 Q C -0.294 175.467 176.000 -0.398 0.000 1.064 131 Q CA -0.783 54.647 55.803 -0.620 0.000 0.800 131 Q CB 2.632 30.615 28.738 -1.259 0.000 1.304 131 Q HN 0.495 nan 8.270 nan 0.000 0.438 132 A N 0.903 123.571 122.820 -0.254 0.000 2.524 132 A HA 0.452 4.718 4.320 -0.090 0.000 0.250 132 A C 1.170 178.736 177.584 -0.031 0.000 1.078 132 A CA 1.229 53.190 52.037 -0.127 0.000 0.761 132 A CB -0.621 18.317 19.000 -0.104 0.000 1.012 132 A HN 1.053 nan 8.150 nan 0.000 0.500 133 G N 1.217 110.037 108.800 0.032 0.000 2.313 133 G HA2 -0.207 3.699 3.960 -0.090 0.000 0.215 133 G HA3 -0.207 3.699 3.960 -0.090 0.000 0.215 133 G C 0.090 175.129 174.900 0.231 0.000 1.023 133 G CA 0.107 45.284 45.100 0.128 0.000 0.626 133 G HN 0.715 nan 8.290 nan 0.000 0.503 134 Y N 2.478 122.747 120.300 -0.051 0.000 2.411 134 Y HA 0.549 5.044 4.550 -0.091 0.000 0.333 134 Y C 1.214 177.097 175.900 -0.028 0.000 1.186 134 Y CA -0.514 57.557 58.100 -0.048 0.000 1.381 134 Y CB 0.619 39.038 38.460 -0.069 0.000 1.273 134 Y HN 0.150 nan 8.280 nan 0.000 0.546 135 K N 1.625 122.073 120.400 0.080 0.000 2.110 135 K HA 0.688 4.954 4.320 -0.090 0.000 0.263 135 K C 0.249 176.845 176.600 -0.007 0.000 0.975 135 K CA -0.671 55.639 56.287 0.038 0.000 0.895 135 K CB 1.549 34.050 32.500 0.002 0.000 1.060 135 K HN 0.846 nan 8.250 nan 0.000 0.448 136 G N 0.833 109.568 108.800 -0.109 0.000 2.788 136 G HA2 0.550 4.456 3.960 -0.090 0.000 0.293 136 G HA3 0.550 4.456 3.960 -0.090 0.000 0.293 136 G C -1.380 173.173 174.900 -0.577 0.000 1.305 136 G CA -0.641 44.084 45.100 -0.626 0.000 1.005 136 G HN 0.493 nan 8.290 nan 0.000 0.496 137 R N -0.482 119.638 120.500 -0.633 0.000 2.621 137 R HA 0.627 4.912 4.340 -0.090 0.000 0.292 137 R C -1.460 174.666 176.300 -0.291 0.000 0.969 137 R CA -0.432 55.499 56.100 -0.282 0.000 0.887 137 R CB 2.144 32.407 30.300 -0.063 0.000 1.180 137 R HN 0.355 nan 8.270 nan 0.000 0.450 138 V N 2.473 122.330 119.914 -0.094 0.000 2.715 138 V HA 0.597 4.662 4.120 -0.090 0.000 0.310 138 V C -0.140 175.962 176.094 0.014 0.000 1.054 138 V CA -0.712 61.615 62.300 0.046 0.000 0.928 138 V CB 1.904 33.850 31.823 0.205 0.000 1.007 138 V HN 0.999 nan 8.190 nan 0.000 0.437 139 T N -0.237 114.323 114.554 0.010 0.000 2.903 139 T HA 0.957 5.253 4.350 -0.090 0.000 0.299 139 T C -0.264 174.357 174.700 -0.132 0.000 1.093 139 T CA -0.270 61.769 62.100 -0.102 0.000 1.002 139 T CB 2.074 70.836 68.868 -0.176 0.000 1.127 139 T HN 1.686 nan 8.240 nan 0.000 0.488 140 G N -0.203 108.428 108.800 -0.282 0.000 2.328 140 G HA2 0.365 4.271 3.960 -0.090 0.000 0.299 140 G HA3 0.365 4.271 3.960 -0.090 0.000 0.299 140 G C -1.236 173.528 174.900 -0.227 0.000 1.435 140 G CA -0.874 44.088 45.100 -0.230 0.000 0.865 140 G HN 0.696 nan 8.290 nan 0.000 0.601 141 W N 1.304 122.628 121.300 0.040 0.000 3.015 141 W HA 0.421 5.026 4.660 -0.091 0.000 0.429 141 W C 0.969 177.511 176.519 0.038 0.000 0.976 141 W CA -0.155 57.205 57.345 0.025 0.000 2.086 141 W CB 0.902 30.376 29.460 0.023 0.000 1.125 141 W HN 0.814 nan 8.180 nan 0.000 0.721 142 G N 1.222 110.153 108.800 0.217 0.000 2.563 142 G HA2 0.059 3.965 3.960 -0.090 0.000 0.283 142 G HA3 0.059 3.965 3.960 -0.090 0.000 0.283 142 G C 0.163 175.133 174.900 0.116 0.000 1.309 142 G CA -0.585 44.610 45.100 0.158 0.000 1.022 142 G HN -0.109 nan 8.290 nan 0.000 0.501 143 N N -0.427 118.331 118.700 0.097 0.000 2.293 143 N HA -0.032 4.654 4.740 -0.090 0.000 0.253 143 N C 1.340 176.890 175.510 0.068 0.000 1.248 143 N CA 0.026 53.121 53.050 0.075 0.000 0.845 143 N CB 1.067 39.593 38.487 0.066 0.000 1.073 143 N HN 0.333 nan 8.380 nan 0.000 0.464 144 L N 0.849 122.106 121.223 0.058 0.000 2.341 144 L HA 0.107 4.393 4.340 -0.090 0.000 0.214 144 L C 0.902 177.798 176.870 0.044 0.000 1.115 144 L CA 0.857 55.726 54.840 0.049 0.000 0.820 144 L CB 0.062 42.147 42.059 0.043 0.000 0.944 144 L HN 0.435 nan 8.230 nan 0.000 0.452 145 K N -0.354 120.071 120.400 0.043 0.000 2.551 145 K HA 0.193 4.459 4.320 -0.090 0.000 0.269 145 K C -0.684 175.939 176.600 0.038 0.000 0.949 145 K CA -0.627 55.682 56.287 0.037 0.000 0.849 145 K CB 2.675 35.193 32.500 0.031 0.000 1.411 145 K HN -0.156 nan 8.250 nan 0.000 0.432 151 Q N 1.590 121.421 119.800 0.052 0.000 2.266 151 Q HA 0.608 4.893 4.340 -0.090 0.000 0.261 151 Q C -2.508 173.533 176.000 0.068 0.000 0.985 151 Q CA -1.716 54.129 55.803 0.070 0.000 0.873 151 Q CB 2.626 31.408 28.738 0.074 0.000 1.306 151 Q HN 0.248 nan 8.270 nan 0.000 0.447 152 P HA 0.105 nan 4.420 nan 0.000 0.278 152 P C -0.120 177.229 177.300 0.082 0.000 1.258 152 P CA -0.418 62.728 63.100 0.076 0.000 0.811 152 P CB 1.472 33.222 31.700 0.084 0.000 1.063 153 S N -0.182 115.550 115.700 0.053 0.000 2.421 153 S HA 0.089 4.504 4.470 -0.090 0.000 0.224 153 S C 0.705 175.327 174.600 0.037 0.000 1.035 153 S CA 0.444 58.666 58.200 0.037 0.000 0.953 153 S CB -0.098 63.113 63.200 0.018 0.000 0.810 153 S HN 0.266 nan 8.310 nan 0.000 0.497 154 V N 1.360 121.279 119.914 0.009 0.000 3.074 154 V HA 0.504 4.569 4.120 -0.090 0.000 0.314 154 V C -0.521 175.521 176.094 -0.086 0.000 1.117 154 V CA -1.148 61.073 62.300 -0.132 0.000 1.014 154 V CB 1.821 33.491 31.823 -0.256 0.000 1.057 154 V HN 0.493 nan 8.190 nan 0.000 0.438 155 L N 3.905 124.974 121.223 -0.255 0.000 2.578 155 L HA 0.098 4.383 4.340 -0.090 0.000 0.279 155 L C 0.084 176.762 176.870 -0.320 0.000 1.227 155 L CA 1.064 55.562 54.840 -0.571 0.000 0.900 155 L CB 0.163 41.800 42.059 -0.703 0.000 1.144 155 L HN 0.618 nan 8.230 nan 0.000 0.496 156 Q N 4.298 123.919 119.800 -0.298 0.000 2.248 156 Q HA 0.637 4.922 4.340 -0.090 0.000 0.263 156 Q C -0.986 174.925 176.000 -0.149 0.000 1.007 156 Q CA -0.629 55.086 55.803 -0.147 0.000 0.877 156 Q CB 2.357 31.053 28.738 -0.070 0.000 1.315 156 Q HN 0.575 nan 8.270 nan 0.000 0.454 157 V N 0.445 120.309 119.914 -0.083 0.000 2.925 157 V HA 0.787 4.852 4.120 -0.090 0.000 0.311 157 V C -1.578 174.508 176.094 -0.012 0.000 1.104 157 V CA -0.682 61.578 62.300 -0.066 0.000 0.954 157 V CB 2.378 34.152 31.823 -0.081 0.000 1.022 157 V HN 0.545 nan 8.190 nan 0.000 0.427 158 V N 5.217 125.137 119.914 0.010 0.000 2.932 158 V HA 0.651 4.717 4.120 -0.090 0.000 0.307 158 V C -1.335 174.785 176.094 0.043 0.000 1.147 158 V CA -0.717 61.614 62.300 0.050 0.000 0.951 158 V CB 2.711 34.586 31.823 0.087 0.000 1.031 158 V HN 1.008 nan 8.190 nan 0.000 0.426 159 N N 6.071 124.813 118.700 0.071 0.000 2.425 159 N HA 0.686 5.372 4.740 -0.090 0.000 0.268 159 N C -1.130 174.423 175.510 0.071 0.000 0.991 159 N CA -0.145 52.936 53.050 0.051 0.000 0.931 159 N CB 1.753 40.282 38.487 0.070 0.000 1.130 159 N HN 0.567 nan 8.380 nan 0.000 0.493 160 L N 2.506 123.724 121.223 -0.008 0.000 2.409 160 L HA 0.581 4.866 4.340 -0.090 0.000 0.262 160 L C -2.473 174.327 176.870 -0.117 0.000 0.992 160 L CA -2.010 52.745 54.840 -0.140 0.000 0.817 160 L CB 3.056 45.144 42.059 0.048 0.000 1.350 160 L HN 0.218 nan 8.230 nan 0.000 0.411 161 P HA 0.260 nan 4.420 nan 0.000 0.282 161 P C -0.761 176.512 177.300 -0.044 0.000 1.249 161 P CA -0.480 62.545 63.100 -0.125 0.000 0.806 161 P CB 0.839 32.426 31.700 -0.188 0.000 0.984 162 I N 2.091 122.666 120.570 0.007 0.000 2.588 162 I HA 0.098 4.214 4.170 -0.090 0.000 0.283 162 I C 0.557 176.609 176.117 -0.109 0.000 1.119 162 I CA -0.123 61.141 61.300 -0.060 0.000 1.419 162 I CB 0.253 38.179 38.000 -0.124 0.000 1.394 162 I HN 0.061 nan 8.210 nan 0.000 0.562 163 V N 5.535 125.350 119.914 -0.165 0.000 2.667 163 V HA 0.231 4.297 4.120 -0.090 0.000 0.308 163 V C 0.269 176.246 176.094 -0.194 0.000 1.048 163 V CA -1.017 61.142 62.300 -0.233 0.000 0.928 163 V CB 1.852 33.396 31.823 -0.464 0.000 1.004 163 V HN 0.741 nan 8.190 nan 0.000 0.444 164 E N 3.922 124.024 120.200 -0.163 0.000 2.384 164 E HA 0.019 4.315 4.350 -0.090 0.000 0.266 164 E C 0.920 177.459 176.600 -0.101 0.000 1.012 164 E CA -0.306 56.027 56.400 -0.111 0.000 0.901 164 E CB 0.986 30.637 29.700 -0.082 0.000 0.967 164 E HN 0.622 nan 8.360 nan 0.000 0.435 165 R N 3.129 123.598 120.500 -0.052 0.000 2.134 165 R HA -0.184 4.102 4.340 -0.090 0.000 0.248 165 R C -0.820 175.483 176.300 0.005 0.000 1.143 165 R CA 2.383 58.480 56.100 -0.006 0.000 0.957 165 R CB -1.111 29.203 30.300 0.023 0.000 0.867 165 R HN 0.417 nan 8.270 nan 0.000 0.441 166 P HA -0.097 nan 4.420 nan 0.000 0.215 166 P C 1.482 178.791 177.300 0.014 0.000 1.157 166 P CA 1.194 64.301 63.100 0.013 0.000 0.863 166 P CB -0.120 31.583 31.700 0.006 0.000 0.787 167 V N 0.065 119.961 119.914 -0.030 0.000 2.332 167 V HA -0.290 3.776 4.120 -0.090 0.000 0.248 167 V C 2.788 178.856 176.094 -0.045 0.000 1.055 167 V CA 2.045 64.316 62.300 -0.048 0.000 1.038 167 V CB -1.832 29.907 31.823 -0.141 0.000 0.651 167 V HN 0.163 nan 8.190 nan 0.000 0.450 168 c N -0.005 118.533 118.600 -0.102 0.000 2.393 168 c HA -0.205 4.310 4.570 -0.090 0.000 0.276 168 c C 2.814 177.059 174.090 0.259 0.000 1.215 168 c CA 1.311 57.639 56.329 -0.002 0.000 1.743 168 c CB -1.040 41.444 42.510 -0.044 0.000 2.044 168 c HN 0.540 nan 8.230 nan 0.000 0.464 169 K N 0.391 120.903 120.400 0.187 0.000 2.063 169 K HA -0.161 4.105 4.320 -0.090 0.000 0.208 169 K C 1.336 178.027 176.600 0.151 0.000 1.048 169 K CA 1.657 58.048 56.287 0.174 0.000 0.928 169 K CB -0.344 32.223 32.500 0.112 0.000 0.713 169 K HN 0.461 nan 8.250 nan 0.000 0.442 170 D N -0.020 120.458 120.400 0.129 0.000 2.371 170 D HA -0.064 4.522 4.640 -0.090 0.000 0.221 170 D C 1.633 178.025 176.300 0.154 0.000 0.986 170 D CA 0.728 54.799 54.000 0.119 0.000 0.899 170 D CB 0.108 40.964 40.800 0.093 0.000 0.902 170 D HN 0.180 nan 8.370 nan 0.000 0.530 171 S N -1.792 114.042 115.700 0.224 0.000 2.558 171 S HA 0.075 4.491 4.470 -0.090 0.000 0.217 171 S C 0.916 175.652 174.600 0.227 0.000 0.975 171 S CA 0.001 58.362 58.200 0.269 0.000 0.912 171 S CB 0.542 64.018 63.200 0.461 0.000 0.776 171 S HN 0.086 nan 8.310 nan 0.000 0.526 172 T N -0.224 114.449 114.554 0.197 0.000 2.762 172 T HA 0.492 4.788 4.350 -0.090 0.000 0.301 172 T C -0.340 174.413 174.700 0.088 0.000 1.299 172 T CA -0.792 61.399 62.100 0.152 0.000 1.005 172 T CB 1.421 70.415 68.868 0.211 0.000 1.377 172 T HN 0.130 nan 8.240 nan 0.000 0.504 173 R N 0.478 121.004 120.500 0.045 0.000 2.254 173 R HA 0.330 4.616 4.340 -0.090 0.000 0.193 173 R C 0.581 176.854 176.300 -0.044 0.000 0.929 173 R CA -0.218 55.883 56.100 0.002 0.000 1.038 173 R CB 0.186 30.479 30.300 -0.011 0.000 1.009 173 R HN 0.410 nan 8.270 nan 0.000 0.512 174 I N 2.336 122.856 120.570 -0.083 0.000 2.692 174 I HA -0.010 4.106 4.170 -0.090 0.000 0.284 174 I C 0.819 176.865 176.117 -0.118 0.000 1.159 174 I CA -0.110 61.071 61.300 -0.198 0.000 1.423 174 I CB 0.224 37.937 38.000 -0.479 0.000 1.380 174 I HN 0.055 nan 8.210 nan 0.000 0.580 175 R N 5.615 126.036 120.500 -0.131 0.000 2.343 175 R HA 0.202 4.488 4.340 -0.090 0.000 0.326 175 R C -0.711 175.565 176.300 -0.040 0.000 1.055 175 R CA -0.589 55.469 56.100 -0.069 0.000 0.961 175 R CB 0.220 30.473 30.300 -0.079 0.000 0.978 175 R HN 0.311 nan 8.270 nan 0.000 0.443 176 I N 4.696 125.290 120.570 0.041 0.000 2.416 176 I HA 0.079 4.194 4.170 -0.090 0.000 0.288 176 I C 1.078 177.259 176.117 0.106 0.000 1.051 176 I CA 0.051 61.431 61.300 0.134 0.000 1.375 176 I CB 0.954 39.083 38.000 0.215 0.000 1.407 176 I HN 0.703 nan 8.210 nan 0.000 0.516 177 T N 1.063 115.688 114.554 0.118 0.000 2.938 177 T HA 0.367 4.662 4.350 -0.090 0.000 0.285 177 T C 0.699 175.458 174.700 0.099 0.000 1.028 177 T CA -0.654 61.490 62.100 0.074 0.000 1.005 177 T CB 1.490 70.380 68.868 0.037 0.000 1.157 177 T HN 0.444 nan 8.240 nan 0.000 0.550 178 D N 0.455 120.886 120.400 0.051 0.000 2.310 178 D HA -0.029 4.557 4.640 -0.090 0.000 0.212 178 D C 0.952 177.258 176.300 0.010 0.000 0.965 178 D CA 0.646 54.660 54.000 0.024 0.000 0.879 178 D CB -0.136 40.647 40.800 -0.029 0.000 0.921 178 D HN 0.459 nan 8.370 nan 0.000 0.510 179 N N 0.104 118.830 118.700 0.043 0.000 2.413 179 N HA 0.073 4.759 4.740 -0.090 0.000 0.207 179 N C 0.051 175.696 175.510 0.225 0.000 1.206 179 N CA 0.268 53.368 53.050 0.083 0.000 0.832 179 N CB 0.375 38.871 38.487 0.016 0.000 1.037 179 N HN 0.289 nan 8.380 nan 0.000 0.467 180 M N 0.076 119.841 119.600 0.275 0.000 2.484 180 M HA 0.421 4.846 4.480 -0.090 0.000 0.289 180 M C -1.339 175.148 176.300 0.312 0.000 1.206 180 M CA -1.004 54.454 55.300 0.262 0.000 0.892 180 M CB 2.556 35.349 32.600 0.321 0.000 1.712 180 M HN -0.049 nan 8.290 nan 0.000 0.462 181 F N 0.249 120.262 119.950 0.104 0.000 2.629 181 F HA 0.938 5.411 4.527 -0.091 0.000 0.316 181 F C -0.944 174.700 175.800 -0.259 0.000 1.081 181 F CA -1.547 56.416 58.000 -0.061 0.000 0.954 181 F CB 0.911 39.830 39.000 -0.135 0.000 1.337 181 F HN 0.814 nan 8.300 nan 0.000 0.474 182 c N 1.566 119.978 118.600 -0.314 0.000 2.707 182 c HA 1.022 5.538 4.570 -0.090 0.000 0.313 182 c C -0.640 173.289 174.090 -0.269 0.000 1.209 182 c CA -0.141 55.773 56.329 -0.692 0.000 1.635 182 c CB 0.716 42.353 42.510 -1.454 0.000 2.206 182 c HN 1.543 nan 8.230 nan 0.000 0.485 183 A N 1.760 124.489 122.820 -0.152 0.000 2.486 183 A HA 0.744 5.010 4.320 -0.090 0.000 0.300 183 A C -1.417 176.246 177.584 0.132 0.000 1.048 183 A CA -0.476 51.547 52.037 -0.023 0.000 0.696 183 A CB 0.638 19.608 19.000 -0.049 0.000 1.278 183 A HN 0.907 nan 8.150 nan 0.000 0.405 184 Y N 1.116 121.540 120.300 0.205 0.000 2.397 184 Y HA 0.205 4.700 4.550 -0.091 0.000 0.335 184 Y C 1.487 177.523 175.900 0.226 0.000 1.213 184 Y CA 0.397 58.602 58.100 0.175 0.000 1.391 184 Y CB 0.883 39.403 38.460 0.100 0.000 1.293 184 Y HN 0.758 nan 8.280 nan 0.000 0.557 185 K N 1.201 121.828 120.400 0.378 0.000 2.486 185 K HA -0.005 4.261 4.320 -0.090 0.000 0.194 185 K C -0.210 176.501 176.600 0.184 0.000 1.033 185 K CA 0.226 56.685 56.287 0.286 0.000 1.004 185 K CB -0.061 32.574 32.500 0.226 0.000 0.798 185 K HN 0.563 nan 8.250 nan 0.000 0.495 186 K N 1.128 121.340 120.400 -0.313 0.000 7.194 186 K HA -0.257 4.009 4.320 -0.090 0.000 0.590 186 K C -0.462 175.905 176.600 -0.389 0.000 2.578 186 K CA 0.939 56.892 56.287 -0.558 0.000 2.000 186 K CB -0.088 31.775 32.500 -1.062 0.000 1.952 186 K HN 0.208 nan 8.250 nan 0.000 0.278 187 R N 0.317 120.717 120.500 -0.167 0.000 2.943 187 R HA 0.799 5.084 4.340 -0.090 0.000 0.246 187 R C -0.006 176.403 176.300 0.183 0.000 1.201 187 R CA -0.637 55.496 56.100 0.056 0.000 1.056 187 R CB 1.962 32.277 30.300 0.024 0.000 1.243 187 R HN 0.860 nan 8.270 nan 0.000 0.498 188 G N 0.783 109.691 108.800 0.179 0.000 2.435 188 G HA2 0.192 4.098 3.960 -0.090 0.000 0.603 188 G HA3 0.192 4.098 3.960 -0.090 0.000 0.603 188 G C -1.924 173.077 174.900 0.168 0.000 1.496 188 G CA -0.677 44.530 45.100 0.179 0.000 0.896 188 G HN 0.570 nan 8.290 nan 0.000 0.657 189 D N -0.587 119.894 120.400 0.135 0.000 2.710 189 D HA 0.766 5.352 4.640 -0.090 0.000 0.276 189 D C 0.396 176.772 176.300 0.127 0.000 1.267 189 D CA 0.659 54.737 54.000 0.131 0.000 0.772 189 D CB 1.588 42.440 40.800 0.087 0.000 1.299 189 D HN 1.199 nan 8.370 nan 0.000 0.421 190 A N -0.053 122.850 122.820 0.138 0.000 2.259 190 A HA 0.744 5.010 4.320 -0.090 0.000 0.278 190 A C -0.161 177.471 177.584 0.080 0.000 1.107 190 A CA -0.121 51.988 52.037 0.120 0.000 0.828 190 A CB 0.637 19.710 19.000 0.122 0.000 1.111 190 A HN 0.705 nan 8.150 nan 0.000 0.498 191 c N -1.213 117.435 118.600 0.080 0.000 3.312 191 c HA 0.519 5.034 4.570 -0.090 0.000 0.332 191 c C -1.039 173.103 174.090 0.087 0.000 1.340 191 c CA -0.681 55.692 56.329 0.074 0.000 1.265 191 c CB 0.698 43.249 42.510 0.069 0.000 1.563 191 c HN 1.014 nan 8.230 nan 0.000 0.471 192 E N 1.029 121.279 120.200 0.083 0.000 2.708 192 E HA 0.366 4.662 4.350 -0.090 0.000 0.260 192 E C 1.099 177.763 176.600 0.106 0.000 0.937 192 E CA 2.238 58.695 56.400 0.094 0.000 0.953 192 E CB -0.034 29.712 29.700 0.076 0.000 0.915 192 E HN 1.486 nan 8.360 nan 0.000 0.487 193 G N 3.255 112.130 108.800 0.125 0.000 2.254 193 G HA2 -0.290 3.616 3.960 -0.090 0.000 0.225 193 G HA3 -0.290 3.616 3.960 -0.090 0.000 0.225 193 G C 0.857 175.858 174.900 0.169 0.000 1.003 193 G CA 0.192 45.375 45.100 0.139 0.000 0.622 193 G HN 0.551 nan 8.290 nan 0.000 0.507 194 D N 1.241 121.734 120.400 0.156 0.000 2.269 194 D HA 0.136 4.722 4.640 -0.090 0.000 0.208 194 D C 1.555 177.951 176.300 0.160 0.000 0.963 194 D CA 0.951 55.044 54.000 0.155 0.000 0.864 194 D CB -0.153 40.724 40.800 0.129 0.000 0.936 194 D HN 0.396 nan 8.370 nan 0.000 0.505 195 S N -0.609 115.190 115.700 0.166 0.000 2.643 195 S HA 0.185 4.601 4.470 -0.090 0.000 0.310 195 S C 1.567 176.234 174.600 0.112 0.000 1.253 195 S CA 0.980 59.283 58.200 0.172 0.000 1.047 195 S CB 0.542 63.893 63.200 0.251 0.000 0.767 195 S HN 0.505 nan 8.310 nan 0.000 0.498 196 G N 2.061 110.913 108.800 0.085 0.000 2.179 196 G HA2 -0.195 3.711 3.960 -0.090 0.000 0.260 196 G HA3 -0.195 3.711 3.960 -0.090 0.000 0.260 196 G C 0.382 175.369 174.900 0.147 0.000 0.977 196 G CA 0.057 45.201 45.100 0.072 0.000 0.641 196 G HN 1.149 nan 8.290 nan 0.000 0.533 197 G N 0.265 109.171 108.800 0.175 0.000 2.537 197 G HA2 0.640 4.546 3.960 -0.090 0.000 0.273 197 G HA3 0.640 4.546 3.960 -0.090 0.000 0.273 197 G C -2.255 172.791 174.900 0.242 0.000 1.189 197 G CA -0.672 44.546 45.100 0.197 0.000 0.881 197 G HN 0.242 nan 8.290 nan 0.000 0.535 198 P HA 0.260 nan 4.420 nan 0.000 0.284 198 P C -1.196 176.282 177.300 0.298 0.000 1.253 198 P CA -0.470 62.784 63.100 0.257 0.000 0.800 198 P CB 1.162 32.997 31.700 0.224 0.000 0.961 199 F N 5.072 125.114 119.950 0.153 0.000 2.375 199 F HA 0.432 4.905 4.527 -0.090 0.000 0.361 199 F C -0.659 175.201 175.800 0.100 0.000 1.117 199 F CA -0.910 57.136 58.000 0.077 0.000 1.037 199 F CB 0.718 39.661 39.000 -0.096 0.000 1.192 199 F HN 0.166 nan 8.300 nan 0.000 0.452 200 V N 4.824 124.664 119.914 -0.124 0.000 2.815 200 V HA 0.736 4.802 4.120 -0.090 0.000 0.314 200 V C -0.710 175.374 176.094 -0.017 0.000 1.064 200 V CA -0.924 61.397 62.300 0.034 0.000 0.952 200 V CB 1.994 33.912 31.823 0.158 0.000 1.020 200 V HN 0.840 nan 8.190 nan 0.000 0.439 201 M N 2.843 122.507 119.600 0.108 0.000 2.518 201 M HA 0.573 4.999 4.480 -0.090 0.000 0.300 201 M C -0.901 175.342 176.300 -0.094 0.000 1.175 201 M CA -0.659 54.648 55.300 0.011 0.000 0.890 201 M CB 2.609 35.201 32.600 -0.014 0.000 1.710 201 M HN 0.793 nan 8.290 nan 0.000 0.453 202 K N 1.035 121.162 120.400 -0.455 0.000 2.240 202 K HA 0.435 4.700 4.320 -0.090 0.000 0.271 202 K C 0.035 176.414 176.600 -0.368 0.000 1.018 202 K CA -0.270 55.532 56.287 -0.807 0.000 0.874 202 K CB 1.704 33.297 32.500 -1.512 0.000 1.098 202 K HN 0.710 nan 8.250 nan 0.000 0.458 203 S N 3.626 119.216 115.700 -0.182 0.000 2.110 203 S HA -0.148 4.268 4.470 -0.090 0.000 0.152 203 S C 0.751 175.265 174.600 -0.144 0.000 1.404 203 S CA 1.092 59.228 58.200 -0.106 0.000 2.390 203 S CB -0.461 62.766 63.200 0.044 0.000 0.276 203 S HN 1.057 nan 8.310 nan 0.000 0.349 204 N N 1.253 119.948 118.700 -0.010 0.000 2.178 204 N HA -0.426 4.260 4.740 -0.090 0.000 0.229 204 N C 0.134 175.643 175.510 -0.002 0.000 1.390 204 N CA 1.454 54.511 53.050 0.011 0.000 0.820 204 N CB -2.098 36.420 38.487 0.051 0.000 1.303 204 N HN 0.917 nan 8.380 nan 0.000 0.628 205 N N -1.420 117.255 118.700 -0.042 0.000 2.708 205 N HA -0.294 4.392 4.740 -0.090 0.000 0.251 205 N C -0.737 174.697 175.510 -0.128 0.000 1.017 205 N CA 0.895 53.880 53.050 -0.108 0.000 0.742 205 N CB -0.952 37.475 38.487 -0.099 0.000 0.943 205 N HN 0.542 nan 8.380 nan 0.000 0.539 206 R N -0.888 119.552 120.500 -0.099 0.000 2.674 206 R HA 0.456 4.742 4.340 -0.090 0.000 0.266 206 R C -0.659 175.471 176.300 -0.283 0.000 1.016 206 R CA -0.595 55.418 56.100 -0.146 0.000 1.062 206 R CB 0.632 30.798 30.300 -0.224 0.000 1.142 206 R HN 0.229 nan 8.270 nan 0.000 0.517 207 W N 1.141 122.289 121.300 -0.254 0.000 2.361 207 W HA 0.312 4.922 4.660 -0.084 0.000 0.309 207 W C -0.714 175.464 176.519 -0.568 0.000 1.122 207 W CA -0.040 57.140 57.345 -0.275 0.000 1.208 207 W CB 0.692 30.003 29.460 -0.248 0.000 1.246 207 W HN 0.364 nan 8.180 nan 0.000 0.490 208 Y N 1.427 121.701 120.300 -0.042 0.000 2.393 208 Y HA 0.237 4.734 4.550 -0.089 0.000 0.341 208 Y C 0.159 176.019 175.900 -0.066 0.000 0.988 208 Y CA -1.291 56.758 58.100 -0.086 0.000 1.078 208 Y CB 1.896 40.314 38.460 -0.071 0.000 1.203 208 Y HN 0.295 nan 8.280 nan 0.000 0.453 209 Q N 3.455 123.288 119.800 0.056 0.000 2.377 209 Q HA 0.208 4.494 4.340 -0.090 0.000 0.249 209 Q C 0.014 176.129 176.000 0.192 0.000 1.005 209 Q CA -0.405 55.446 55.803 0.081 0.000 0.912 209 Q CB 0.624 29.377 28.738 0.025 0.000 1.223 209 Q HN 0.746 nan 8.270 nan 0.000 0.459 210 M N 1.831 121.582 119.600 0.251 0.000 2.466 210 M HA 0.280 4.706 4.480 -0.090 0.000 0.265 210 M C 0.779 177.273 176.300 0.324 0.000 1.122 210 M CA 0.586 56.013 55.300 0.211 0.000 1.157 210 M CB -0.151 32.526 32.600 0.129 0.000 1.352 210 M HN 0.549 nan 8.290 nan 0.000 0.464 211 G N 0.163 109.250 108.800 0.478 0.000 2.694 211 G HA2 0.726 4.632 3.960 -0.090 0.000 0.290 211 G HA3 0.726 4.632 3.960 -0.090 0.000 0.290 211 G C -1.549 173.571 174.900 0.368 0.000 1.386 211 G CA -0.582 44.786 45.100 0.446 0.000 0.872 211 G HN 0.125 nan 8.290 nan 0.000 0.475 212 I N 0.419 121.169 120.570 0.300 0.000 2.498 212 I HA 0.274 4.390 4.170 -0.090 0.000 0.290 212 I C 0.093 176.370 176.117 0.267 0.000 1.032 212 I CA -1.000 60.465 61.300 0.276 0.000 1.073 212 I CB 2.383 40.498 38.000 0.192 0.000 1.251 212 I HN 0.193 nan 8.210 nan 0.000 0.426 213 V N 4.855 124.936 119.914 0.278 0.000 2.539 213 V HA -0.055 4.011 4.120 -0.090 0.000 0.300 213 V C 0.872 176.979 176.094 0.021 0.000 1.019 213 V CA 0.790 63.112 62.300 0.036 0.000 1.160 213 V CB 0.646 32.544 31.823 0.125 0.000 0.901 213 V HN 0.985 nan 8.190 nan 0.000 0.481 214 S N 4.887 120.496 115.700 -0.151 0.000 2.877 214 S HA 0.355 4.771 4.470 -0.090 0.000 0.230 214 S C -0.048 174.698 174.600 0.242 0.000 0.999 214 S CA 0.081 58.364 58.200 0.137 0.000 0.866 214 S CB 0.508 63.812 63.200 0.174 0.000 0.819 214 S HN 0.901 nan 8.310 nan 0.000 0.607 215 W N -0.441 120.809 121.300 -0.084 0.000 2.989 215 W HA 0.606 5.212 4.660 -0.091 0.000 0.344 215 W C -0.523 175.987 176.519 -0.015 0.000 1.233 215 W CA -0.561 56.736 57.345 -0.080 0.000 1.187 215 W CB 0.277 29.661 29.460 -0.126 0.000 1.443 215 W HN 0.475 nan 8.180 nan 0.000 0.573 216 G N 0.297 109.287 108.800 0.316 0.000 2.554 216 G HA2 0.578 4.484 3.960 -0.090 0.000 0.306 216 G HA3 0.578 4.484 3.960 -0.090 0.000 0.306 216 G C -1.732 173.338 174.900 0.284 0.000 1.320 216 G CA -0.847 44.369 45.100 0.193 0.000 0.800 216 G HN 0.676 nan 8.290 nan 0.000 0.481 220 c N 0.863 119.484 118.600 0.035 0.000 3.235 220 c HA 0.755 5.271 4.570 -0.090 0.000 0.198 220 c C -0.050 174.056 174.090 0.026 0.000 1.527 220 c CA -0.774 55.576 56.329 0.036 0.000 1.167 220 c CB -1.251 41.286 42.510 0.045 0.000 1.938 220 c HN 0.676 nan 8.230 nan 0.000 0.593 221 R N 0.039 120.524 120.500 -0.025 0.000 3.197 221 R HA 0.188 4.474 4.340 -0.090 0.000 0.261 221 R C -2.167 174.090 176.300 -0.071 0.000 1.015 221 R CA -0.564 55.516 56.100 -0.034 0.000 0.949 221 R CB 0.853 31.139 30.300 -0.024 0.000 1.256 221 R HN 0.233 nan 8.270 nan 0.000 0.514 222 D N -0.059 120.310 120.400 -0.051 0.000 2.362 222 D HA 0.369 4.954 4.640 -0.090 0.000 0.242 222 D C 1.342 177.585 176.300 -0.094 0.000 1.132 222 D CA 1.485 55.447 54.000 -0.063 0.000 0.907 222 D CB 0.625 41.415 40.800 -0.017 0.000 1.195 222 D HN 0.748 nan 8.370 nan 0.000 0.429 223 G N 0.492 109.215 108.800 -0.129 0.000 2.189 223 G HA2 -0.297 3.609 3.960 -0.090 0.000 0.267 223 G HA3 -0.297 3.609 3.960 -0.090 0.000 0.267 223 G C 0.222 174.977 174.900 -0.241 0.000 0.975 223 G CA 0.313 45.359 45.100 -0.091 0.000 0.644 223 G HN 0.433 nan 8.290 nan 0.000 0.537 224 K N -0.758 119.365 120.400 -0.461 0.000 2.281 224 K HA 0.708 4.973 4.320 -0.090 0.000 0.242 224 K C -1.058 175.003 176.600 -0.898 0.000 0.971 224 K CA -0.718 55.301 56.287 -0.447 0.000 0.834 224 K CB 1.757 34.183 32.500 -0.124 0.000 1.181 224 K HN 0.160 nan 8.250 nan 0.000 0.435 225 Y N -1.316 119.000 120.300 0.027 0.000 2.553 225 Y HA 0.393 4.889 4.550 -0.091 0.000 0.347 225 Y C 0.610 176.394 175.900 -0.193 0.000 1.019 225 Y CA -1.086 56.947 58.100 -0.113 0.000 1.032 225 Y CB 1.792 40.083 38.460 -0.282 0.000 1.284 225 Y HN 0.708 nan 8.280 nan 0.000 0.466 226 G N 0.809 109.572 108.800 -0.063 0.000 2.476 226 G HA2 0.490 4.395 3.960 -0.090 0.000 0.269 226 G HA3 0.490 4.395 3.960 -0.090 0.000 0.269 226 G C -1.519 173.007 174.900 -0.624 0.000 1.195 226 G CA -0.191 44.769 45.100 -0.233 0.000 0.843 226 G HN 0.322 nan 8.290 nan 0.000 0.545 227 F N -0.168 119.216 119.950 -0.944 0.000 2.480 227 F HA 0.607 5.080 4.527 -0.091 0.000 0.329 227 F C -0.505 174.593 175.800 -1.171 0.000 1.091 227 F CA -0.446 56.912 58.000 -1.070 0.000 0.972 227 F CB 2.219 40.193 39.000 -1.710 0.000 1.150 227 F HN 0.315 nan 8.300 nan 0.000 0.467 228 Y N -0.566 119.358 120.300 -0.628 0.000 2.524 228 Y HA 0.402 4.897 4.550 -0.092 0.000 0.347 228 Y C -0.082 175.552 175.900 -0.442 0.000 1.005 228 Y CA -1.528 56.192 58.100 -0.632 0.000 1.025 228 Y CB 1.724 39.431 38.460 -1.255 0.000 1.275 228 Y HN 0.404 nan 8.280 nan 0.000 0.460 229 T N 2.256 116.801 114.554 -0.015 0.000 2.799 229 T HA -0.034 4.261 4.350 -0.090 0.000 0.296 229 T C -0.146 174.679 174.700 0.209 0.000 0.947 229 T CA -0.148 62.021 62.100 0.114 0.000 1.141 229 T CB -0.251 68.702 68.868 0.141 0.000 0.891 229 T HN 0.481 nan 8.240 nan 0.000 0.533 230 H N 4.557 123.755 119.070 0.213 0.000 3.232 230 H HA 0.113 4.615 4.556 -0.090 0.000 0.254 230 H C 0.962 176.442 175.328 0.253 0.000 1.213 230 H CA -0.460 55.813 56.048 0.375 0.000 1.503 230 H CB -0.051 29.884 29.762 0.290 0.000 1.563 230 H HN 0.415 nan 8.280 nan 0.000 0.490 231 V N 6.114 126.243 119.914 0.359 0.000 2.343 231 V HA -0.286 3.780 4.120 -0.090 0.000 0.247 231 V C 2.218 178.509 176.094 0.328 0.000 1.051 231 V CA 1.797 64.284 62.300 0.311 0.000 1.036 231 V CB -0.915 31.066 31.823 0.264 0.000 0.654 231 V HN 0.578 nan 8.190 nan 0.000 0.451 232 F N 1.441 121.579 119.950 0.313 0.000 2.095 232 F HA -0.172 4.300 4.527 -0.091 0.000 0.298 232 F C 2.619 178.561 175.800 0.236 0.000 1.104 232 F CA 1.684 59.841 58.000 0.261 0.000 1.232 232 F CB -0.367 38.762 39.000 0.215 0.000 0.987 232 F HN -0.030 nan 8.300 nan 0.000 0.475 233 R N 0.316 120.790 120.500 -0.042 0.000 2.159 233 R HA -0.100 4.186 4.340 -0.090 0.000 0.237 233 R C 1.886 178.076 176.300 -0.183 0.000 1.131 233 R CA 1.267 57.181 56.100 -0.310 0.000 0.982 233 R CB -0.852 29.256 30.300 -0.320 0.000 0.868 233 R HN 0.386 nan 8.270 nan 0.000 0.453 234 L N 0.463 121.677 121.223 -0.014 0.000 2.700 234 L HA 0.105 4.391 4.340 -0.090 0.000 0.234 234 L C 2.137 179.098 176.870 0.152 0.000 1.156 234 L CA -0.139 54.758 54.840 0.094 0.000 0.946 234 L CB -0.011 42.130 42.059 0.137 0.000 1.216 234 L HN -0.123 nan 8.230 nan 0.000 0.493 235 K N 1.267 121.670 120.400 0.006 0.000 2.044 235 K HA -0.199 4.067 4.320 -0.090 0.000 0.210 235 K C 1.823 178.447 176.600 0.040 0.000 1.049 235 K CA 1.615 57.917 56.287 0.025 0.000 0.927 235 K CB 0.173 32.640 32.500 -0.055 0.000 0.713 235 K HN 0.188 nan 8.250 nan 0.000 0.443 236 K N -0.480 119.930 120.400 0.017 0.000 2.026 236 K HA -0.176 4.090 4.320 -0.090 0.000 0.208 236 K C 1.699 178.347 176.600 0.080 0.000 1.048 236 K CA 1.464 57.770 56.287 0.031 0.000 0.929 236 K CB -0.826 31.686 32.500 0.020 0.000 0.713 236 K HN 0.274 nan 8.250 nan 0.000 0.439 237 W N 1.653 122.941 121.300 -0.021 0.000 2.317 237 W HA -0.191 4.414 4.660 -0.092 0.000 0.318 237 W C 1.590 178.075 176.519 -0.058 0.000 1.227 237 W CA 1.667 58.995 57.345 -0.028 0.000 1.269 237 W CB -0.456 29.016 29.460 0.020 0.000 1.155 237 W HN -0.008 nan 8.180 nan 0.000 0.484 238 I N 0.437 120.981 120.570 -0.044 0.000 2.151 238 I HA -0.408 3.708 4.170 -0.090 0.000 0.243 238 I C 2.627 178.501 176.117 -0.405 0.000 1.080 238 I CA 2.123 63.219 61.300 -0.340 0.000 1.339 238 I CB -0.969 36.989 38.000 -0.071 0.000 1.039 238 I HN 0.098 nan 8.210 nan 0.000 0.409 239 Q N 1.001 120.669 119.800 -0.219 0.000 2.062 239 Q HA -0.303 3.983 4.340 -0.090 0.000 0.209 239 Q C 2.219 178.068 176.000 -0.251 0.000 0.996 239 Q CA 2.215 57.905 55.803 -0.188 0.000 0.859 239 Q CB -0.156 28.528 28.738 -0.090 0.000 0.920 239 Q HN 0.281 nan 8.270 nan 0.000 0.415 240 K N -0.641 119.610 120.400 -0.248 0.000 2.020 240 K HA -0.192 4.074 4.320 -0.090 0.000 0.212 240 K C 1.983 178.389 176.600 -0.324 0.000 1.050 240 K CA 1.781 57.918 56.287 -0.250 0.000 0.929 240 K CB -0.379 32.005 32.500 -0.194 0.000 0.714 240 K HN 0.309 nan 8.250 nan 0.000 0.443 241 V N -0.235 119.379 119.914 -0.501 0.000 2.667 241 V HA -0.107 3.959 4.120 -0.090 0.000 0.252 241 V C 1.881 177.758 176.094 -0.361 0.000 1.065 241 V CA 1.279 63.367 62.300 -0.354 0.000 1.083 241 V CB -0.239 31.134 31.823 -0.750 0.000 0.692 241 V HN 0.306 nan 8.190 nan 0.000 0.468 242 I N 1.943 122.145 120.570 -0.613 0.000 2.252 242 I HA -0.148 3.968 4.170 -0.090 0.000 0.245 242 I C 2.416 178.409 176.117 -0.206 0.000 1.102 242 I CA 2.124 63.024 61.300 -0.665 0.000 1.385 242 I CB -0.379 37.121 38.000 -0.832 0.000 1.064 242 I HN 0.575 nan 8.210 nan 0.000 0.414 243 D N 0.306 120.573 120.400 -0.222 0.000 2.183 243 D HA -0.294 4.292 4.640 -0.090 0.000 0.203 243 D C 2.025 178.214 176.300 -0.185 0.000 0.969 243 D CA 1.251 55.159 54.000 -0.153 0.000 0.842 243 D CB -0.271 40.444 40.800 -0.143 0.000 0.957 243 D HN 0.461 nan 8.370 nan 0.000 0.484 244 Q N -1.581 118.035 119.800 -0.306 0.000 2.408 244 Q HA 0.083 4.369 4.340 -0.090 0.000 0.205 244 Q C 0.136 175.715 176.000 -0.702 0.000 0.919 244 Q CA 0.313 55.772 55.803 -0.574 0.000 0.932 244 Q CB 0.055 28.284 28.738 -0.849 0.000 1.058 244 Q HN 0.334 nan 8.270 nan 0.000 0.517 245 F N -1.604 118.332 119.950 -0.024 0.000 2.899 245 F HA 0.483 4.956 4.527 -0.090 0.000 0.337 245 F C 0.715 176.676 175.800 0.269 0.000 1.129 245 F CA -0.094 57.972 58.000 0.110 0.000 1.128 245 F CB 1.527 40.565 39.000 0.064 0.000 1.154 245 F HN 0.127 nan 8.300 nan 0.000 0.531 246 G N -0.142 108.922 108.800 0.441 0.000 3.046 246 G HA2 0.421 4.327 3.960 -0.090 0.000 0.137 246 G HA3 0.421 4.327 3.960 -0.090 0.000 0.137 246 G C -0.654 174.434 174.900 0.314 0.000 1.207 246 G CA 0.011 45.381 45.100 0.450 0.000 1.218 246 G HN 0.113 nan 8.290 nan 0.000 0.625 247 E N 0.000 120.450 120.200 0.417 0.000 2.725 247 E HA 0.000 4.296 4.350 -0.090 0.000 0.291 247 E CA 0.000 56.569 56.400 0.282 0.000 0.976 247 E CB 0.000 29.875 29.700 0.292 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440