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 2zf0_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 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.010 38.000 0.017 0.000 1.214 17 V N 5.595 125.544 119.914 0.059 0.000 2.435 17 V HA 0.509 4.599 4.120 -0.049 0.000 0.290 17 V C 0.713 176.840 176.094 0.054 0.000 1.030 17 V CA -0.315 62.016 62.300 0.052 0.000 0.881 17 V CB 1.451 33.306 31.823 0.053 0.000 0.983 17 V HN 0.869 nan 8.190 nan 0.000 0.445 18 E N 1.625 121.850 120.200 0.041 0.000 2.868 18 E HA -0.165 4.156 4.350 -0.049 0.000 0.278 18 E C 0.551 177.175 176.600 0.041 0.000 1.009 18 E CA 1.011 57.434 56.400 0.038 0.000 0.856 18 E CB -1.113 28.614 29.700 0.045 0.000 1.428 18 E HN 1.010 nan 8.360 nan 0.000 0.423 19 G N 0.005 108.825 108.800 0.033 0.000 2.606 19 G HA2 0.645 4.575 3.960 -0.049 0.000 0.262 19 G HA3 0.645 4.575 3.960 -0.049 0.000 0.262 19 G C 0.007 174.914 174.900 0.012 0.000 1.394 19 G CA 0.372 45.487 45.100 0.025 0.000 1.044 19 G HN 0.324 nan 8.290 nan 0.000 0.553 20 S N -1.157 114.543 115.700 0.001 0.000 2.632 20 S HA 0.495 4.935 4.470 -0.049 0.000 0.289 20 S C -1.234 173.357 174.600 -0.014 0.000 1.115 20 S CA -0.793 57.407 58.200 -0.002 0.000 0.889 20 S CB 2.074 65.276 63.200 0.004 0.000 1.116 20 S HN 0.368 nan 8.310 nan 0.000 0.486 21 D N 1.813 122.211 120.400 -0.003 0.000 2.443 21 D HA 0.444 5.055 4.640 -0.049 0.000 0.239 21 D C 0.622 176.931 176.300 0.014 0.000 1.136 21 D CA 0.464 54.464 54.000 0.000 0.000 0.879 21 D CB 0.810 41.630 40.800 0.034 0.000 1.195 21 D HN 0.860 nan 8.370 nan 0.000 0.443 22 A N 2.693 125.524 122.820 0.019 0.000 2.425 22 A HA 0.097 4.387 4.320 -0.049 0.000 0.242 22 A C 0.576 178.218 177.584 0.096 0.000 1.077 22 A CA -0.183 51.871 52.037 0.029 0.000 0.781 22 A CB 0.202 19.201 19.000 -0.001 0.000 1.020 22 A HN 0.539 nan 8.150 nan 0.000 0.494 23 E N 0.502 120.694 120.200 -0.013 0.000 2.373 23 E HA 0.211 4.531 4.350 -0.049 0.000 0.263 23 E C -0.244 176.270 176.600 -0.144 0.000 1.073 23 E CA -0.652 55.712 56.400 -0.059 0.000 0.894 23 E CB 0.492 30.151 29.700 -0.069 0.000 1.008 23 E HN 0.460 nan 8.360 nan 0.000 0.420 24 I N 1.930 122.364 120.570 -0.225 0.000 2.752 24 I HA -0.043 4.097 4.170 -0.049 0.000 0.289 24 I C 1.565 177.602 176.117 -0.134 0.000 1.197 24 I CA 0.999 62.153 61.300 -0.244 0.000 1.432 24 I CB -0.571 37.331 38.000 -0.163 0.000 1.359 24 I HN 0.889 nan 8.210 nan 0.000 0.571 25 G N 5.434 114.175 108.800 -0.098 0.000 2.155 25 G HA2 -0.370 3.561 3.960 -0.049 0.000 0.257 25 G HA3 -0.370 3.561 3.960 -0.049 0.000 0.257 25 G C 1.033 175.746 174.900 -0.311 0.000 0.983 25 G CA 0.688 45.674 45.100 -0.189 0.000 0.676 25 G HN 0.626 nan 8.290 nan 0.000 0.528 26 M N 0.055 119.475 119.600 -0.300 0.000 2.319 26 M HA 0.221 4.671 4.480 -0.049 0.000 0.265 26 M C 1.469 177.371 176.300 -0.663 0.000 1.068 26 M CA 1.907 56.983 55.300 -0.373 0.000 1.118 26 M CB 0.268 32.717 32.600 -0.251 0.000 1.395 26 M HN 0.420 nan 8.290 nan 0.000 0.435 27 S N 0.247 115.498 115.700 -0.748 0.000 2.407 27 S HA 0.331 4.771 4.470 -0.049 0.000 0.166 27 S C -2.121 171.792 174.600 -1.145 0.000 1.445 27 S CA -1.212 56.273 58.200 -1.192 0.000 1.260 27 S CB 0.458 63.264 63.200 -0.657 0.000 1.401 27 S HN 0.191 nan 8.310 nan 0.000 0.379 28 P HA 0.033 nan 4.420 nan 0.000 0.234 28 P C 0.761 177.892 177.300 -0.281 0.000 1.167 28 P CA 0.432 63.225 63.100 -0.512 0.000 0.763 28 P CB -0.390 31.095 31.700 -0.358 0.000 0.835 29 W N -0.631 120.658 121.300 -0.018 0.000 3.139 29 W HA 0.351 4.986 4.660 -0.041 0.000 0.260 29 W C 0.670 177.221 176.519 0.053 0.000 1.312 29 W CA -0.583 56.767 57.345 0.008 0.000 1.606 29 W CB -1.492 27.963 29.460 -0.009 0.000 1.118 29 W HN -0.128 nan 8.180 nan 0.000 0.675 30 Q N 2.132 121.945 119.800 0.022 0.000 2.289 30 Q HA 0.312 4.623 4.340 -0.049 0.000 0.273 30 Q C -0.759 175.402 176.000 0.268 0.000 1.029 30 Q CA 0.201 56.083 55.803 0.132 0.000 0.896 30 Q CB 0.918 29.621 28.738 -0.058 0.000 1.182 30 Q HN 0.102 nan 8.270 nan 0.000 0.385 31 V N 5.448 125.555 119.914 0.322 0.000 2.769 31 V HA 0.451 4.542 4.120 -0.049 0.000 0.312 31 V C -0.407 175.933 176.094 0.410 0.000 1.061 31 V CA -0.902 61.590 62.300 0.320 0.000 0.931 31 V CB 1.981 33.946 31.823 0.237 0.000 1.010 31 V HN 0.925 nan 8.190 nan 0.000 0.433 32 M N 4.305 124.060 119.600 0.258 0.000 2.149 32 M HA 0.545 4.995 4.480 -0.049 0.000 0.342 32 M C -1.331 175.052 176.300 0.140 0.000 1.068 32 M CA -0.748 54.645 55.300 0.155 0.000 0.991 32 M CB 1.223 33.655 32.600 -0.280 0.000 1.596 32 M HN 0.623 nan 8.290 nan 0.000 0.439 33 L N 5.925 127.250 121.223 0.170 0.000 2.315 33 L HA 0.366 4.676 4.340 -0.049 0.000 0.283 33 L C -1.486 175.491 176.870 0.178 0.000 1.089 33 L CA 0.302 55.228 54.840 0.143 0.000 0.833 33 L CB 0.360 42.481 42.059 0.104 0.000 1.170 33 L HN 0.682 nan 8.230 nan 0.000 0.442 34 F N 5.065 125.006 119.950 -0.015 0.000 2.520 34 F HA 0.518 5.029 4.527 -0.028 0.000 0.322 34 F C 0.358 176.142 175.800 -0.026 0.000 1.103 34 F CA -0.734 57.245 58.000 -0.035 0.000 0.926 34 F CB 1.119 40.085 39.000 -0.057 0.000 1.154 34 F HN 0.444 nan 8.300 nan 0.000 0.453 35 R N 1.741 121.839 120.500 -0.669 0.000 2.650 35 R HA 0.310 4.620 4.340 -0.049 0.000 0.232 35 R C -0.337 175.655 176.300 -0.514 0.000 1.247 35 R CA -0.501 55.321 56.100 -0.464 0.000 1.061 35 R CB 0.951 31.028 30.300 -0.372 0.000 1.279 35 R HN 0.643 nan 8.270 nan 0.000 0.549 36 S N 1.588 117.218 115.700 -0.116 0.000 2.498 36 S HA 0.164 4.604 4.470 -0.049 0.000 0.281 36 S C -2.000 172.538 174.600 -0.104 0.000 1.265 36 S CA -1.351 56.791 58.200 -0.097 0.000 1.071 36 S CB 0.370 63.535 63.200 -0.058 0.000 0.894 36 S HN 0.307 nan 8.310 nan 0.000 0.491 37 P HA 0.144 nan 4.420 nan 0.000 0.280 37 P C -0.892 176.286 177.300 -0.203 0.000 1.244 37 P CA -0.487 62.545 63.100 -0.112 0.000 0.784 37 P CB 0.455 32.105 31.700 -0.083 0.000 0.913 38 Q N 2.614 122.309 119.800 -0.175 0.000 2.275 38 Q HA 0.019 4.329 4.340 -0.049 0.000 0.293 38 Q C 0.374 176.129 176.000 -0.408 0.000 1.129 38 Q CA 0.992 56.604 55.803 -0.318 0.000 0.971 38 Q CB -0.038 28.775 28.738 0.124 0.000 1.098 38 Q HN 0.589 nan 8.270 nan 0.000 0.386 39 E N 1.425 121.055 120.200 -0.950 0.000 2.407 39 E HA 0.420 4.740 4.350 -0.049 0.000 0.279 39 E C -1.306 175.008 176.600 -0.478 0.000 1.012 39 E CA -0.981 55.147 56.400 -0.454 0.000 0.800 39 E CB 0.894 30.467 29.700 -0.212 0.000 1.276 39 E HN 0.387 nan 8.360 nan 0.000 0.452 40 L N 2.392 123.624 121.223 0.015 0.000 2.410 40 L HA 0.200 4.510 4.340 -0.049 0.000 0.273 40 L C -0.180 176.704 176.870 0.023 0.000 1.152 40 L CA -0.192 54.723 54.840 0.125 0.000 0.855 40 L CB 0.329 42.478 42.059 0.151 0.000 1.129 40 L HN 0.747 nan 8.230 nan 0.000 0.463 41 L N 4.507 125.748 121.223 0.030 0.000 2.470 41 L HA 0.239 4.550 4.340 -0.049 0.000 0.219 41 L C 0.312 177.220 176.870 0.063 0.000 1.071 41 L CA 0.051 54.900 54.840 0.015 0.000 0.850 41 L CB 0.522 42.569 42.059 -0.019 0.000 1.040 41 L HN 0.666 nan 8.230 nan 0.000 0.475 42 c N -2.065 116.599 118.600 0.107 0.000 3.216 42 c HA 0.546 5.086 4.570 -0.049 0.000 0.346 42 c C 0.233 174.441 174.090 0.197 0.000 1.384 42 c CA -0.990 55.412 56.329 0.123 0.000 1.208 42 c CB 0.943 43.483 42.510 0.050 0.000 1.483 42 c HN 0.391 nan 8.230 nan 0.000 0.453 43 G N 0.177 109.100 108.800 0.204 0.000 2.531 43 G HA2 0.930 4.860 3.960 -0.049 0.000 0.313 43 G HA3 0.930 4.860 3.960 -0.049 0.000 0.313 43 G C -0.560 174.462 174.900 0.204 0.000 1.238 43 G CA 0.423 45.678 45.100 0.257 0.000 0.994 43 G HN 1.842 nan 8.290 nan 0.000 0.493 44 A N -1.105 121.853 122.820 0.230 0.000 2.438 44 A HA 0.814 5.104 4.320 -0.049 0.000 0.301 44 A C -0.483 177.244 177.584 0.239 0.000 1.101 44 A CA 0.191 52.355 52.037 0.210 0.000 0.621 44 A CB 0.778 19.893 19.000 0.191 0.000 1.350 44 A HN 2.146 nan 8.150 nan 0.000 0.496 45 S N -0.791 115.051 115.700 0.237 0.000 2.564 45 S HA 0.692 5.132 4.470 -0.049 0.000 0.274 45 S C -1.273 173.476 174.600 0.249 0.000 1.124 45 S CA -0.590 57.770 58.200 0.265 0.000 0.869 45 S CB 1.451 64.798 63.200 0.244 0.000 1.105 45 S HN 1.903 nan 8.310 nan 0.000 0.472 46 L N 3.062 124.448 121.223 0.271 0.000 2.281 46 L HA 0.541 4.852 4.340 -0.049 0.000 0.285 46 L C 0.581 177.572 176.870 0.201 0.000 1.074 46 L CA -0.323 54.660 54.840 0.239 0.000 0.817 46 L CB 0.481 42.675 42.059 0.225 0.000 1.168 46 L HN 0.870 nan 8.230 nan 0.000 0.434 47 I N 1.198 121.893 120.570 0.209 0.000 4.139 47 I HA 0.378 4.519 4.170 -0.049 0.000 0.335 47 I C 0.262 176.481 176.117 0.171 0.000 1.327 47 I CA 0.388 61.779 61.300 0.151 0.000 1.112 47 I CB 0.133 38.218 38.000 0.143 0.000 1.058 47 I HN 0.640 nan 8.210 nan 0.000 0.396 48 S N 0.779 116.636 115.700 0.260 0.000 2.755 48 S HA 0.209 4.649 4.470 -0.049 0.000 0.286 48 S C -0.299 174.547 174.600 0.411 0.000 1.207 48 S CA 0.136 58.531 58.200 0.324 0.000 0.892 48 S CB 0.809 64.201 63.200 0.319 0.000 1.240 48 S HN 0.246 nan 8.310 nan 0.000 0.525 49 D N -0.428 120.174 120.400 0.336 0.000 2.340 49 D HA 0.200 4.811 4.640 -0.049 0.000 0.220 49 D C 1.129 177.482 176.300 0.089 0.000 1.039 49 D CA 0.202 54.308 54.000 0.176 0.000 0.866 49 D CB -0.056 40.631 40.800 -0.190 0.000 0.913 49 D HN 0.417 nan 8.370 nan 0.000 0.523 50 R N -1.419 119.135 120.500 0.090 0.000 2.541 50 R HA 0.183 4.493 4.340 -0.049 0.000 0.332 50 R C -0.937 175.160 176.300 -0.339 0.000 0.951 50 R CA -0.277 55.739 56.100 -0.141 0.000 1.136 50 R CB 0.655 30.809 30.300 -0.244 0.000 1.449 50 R HN 0.079 nan 8.270 nan 0.000 0.531 51 W N 0.520 121.884 121.300 0.106 0.000 2.656 51 W HA 0.450 5.081 4.660 -0.049 0.000 0.327 51 W C -0.513 176.078 176.519 0.120 0.000 1.041 51 W CA -0.657 56.750 57.345 0.103 0.000 1.229 51 W CB 1.831 31.337 29.460 0.077 0.000 1.397 51 W HN -0.374 nan 8.180 nan 0.000 0.479 52 V N 4.985 125.104 119.914 0.343 0.000 2.495 52 V HA 0.391 4.481 4.120 -0.049 0.000 0.298 52 V C -0.669 175.603 176.094 0.297 0.000 1.031 52 V CA -1.058 61.405 62.300 0.272 0.000 0.871 52 V CB 1.427 33.367 31.823 0.195 0.000 0.988 52 V HN 0.336 nan 8.190 nan 0.000 0.432 53 L N 4.692 126.071 121.223 0.261 0.000 2.289 53 L HA 0.817 5.128 4.340 -0.049 0.000 0.285 53 L C 0.080 177.080 176.870 0.216 0.000 1.049 53 L CA 1.110 56.100 54.840 0.251 0.000 0.804 53 L CB 1.567 43.764 42.059 0.229 0.000 1.195 53 L HN 0.877 nan 8.230 nan 0.000 0.428 54 T N 2.999 117.673 114.554 0.199 0.000 2.647 54 T HA 0.821 5.141 4.350 -0.049 0.000 0.295 54 T C -1.368 173.384 174.700 0.087 0.000 1.126 54 T CA -0.076 62.105 62.100 0.136 0.000 1.040 54 T CB 1.190 70.120 68.868 0.102 0.000 1.472 54 T HN 0.843 nan 8.240 nan 0.000 0.500 55 A N 0.747 123.561 122.820 -0.009 0.000 2.301 55 A HA 0.723 5.013 4.320 -0.049 0.000 0.298 55 A C 1.547 178.998 177.584 -0.221 0.000 1.185 55 A CA 0.243 52.230 52.037 -0.084 0.000 0.830 55 A CB 0.288 19.218 19.000 -0.118 0.000 1.112 55 A HN 1.253 nan 8.150 nan 0.000 0.508 56 A N 1.757 124.419 122.820 -0.263 0.000 1.915 56 A HA -0.266 4.025 4.320 -0.049 0.000 0.220 56 A C 1.829 179.124 177.584 -0.482 0.000 1.198 56 A CA 2.186 53.891 52.037 -0.553 0.000 0.647 56 A CB -1.217 17.022 19.000 -1.268 0.000 0.825 56 A HN 1.164 nan 8.150 nan 0.000 0.456 57 H N -1.965 116.944 119.070 -0.269 0.000 2.561 57 H HA -0.029 4.498 4.556 -0.049 0.000 0.278 57 H C 1.812 177.151 175.328 0.019 0.000 1.014 57 H CA 1.195 57.255 56.048 0.021 0.000 1.211 57 H CB -0.827 29.043 29.762 0.181 0.000 1.365 57 H HN 0.443 nan 8.280 nan 0.000 0.594 58 c N 1.064 119.427 118.600 -0.394 0.000 2.448 58 c HA 0.208 4.749 4.570 -0.049 0.000 0.280 58 c C 1.432 175.470 174.090 -0.088 0.000 1.398 58 c CA -0.045 56.147 56.329 -0.229 0.000 1.774 58 c CB -0.686 41.694 42.510 -0.217 0.000 1.888 58 c HN 0.357 nan 8.230 nan 0.000 0.519 59 L N -0.802 120.369 121.223 -0.086 0.000 2.313 59 L HA 0.419 4.729 4.340 -0.049 0.000 0.268 59 L C 0.258 177.104 176.870 -0.041 0.000 1.010 59 L CA -0.055 54.754 54.840 -0.053 0.000 0.814 59 L CB 1.297 43.328 42.059 -0.047 0.000 1.304 59 L HN -0.146 nan 8.230 nan 0.000 0.441 60 T N -0.874 113.652 114.554 -0.046 0.000 2.928 60 T HA 0.157 4.477 4.350 -0.049 0.000 0.284 60 T C 0.803 175.474 174.700 -0.048 0.000 1.008 60 T CA -0.375 61.697 62.100 -0.048 0.000 1.057 60 T CB 1.269 70.109 68.868 -0.045 0.000 1.018 60 T HN 0.648 nan 8.240 nan 0.000 0.493 61 E N 2.227 122.393 120.200 -0.057 0.000 2.113 61 E HA -0.222 4.099 4.350 -0.049 0.000 0.210 61 E C 1.857 178.432 176.600 -0.041 0.000 1.040 61 E CA 1.984 58.351 56.400 -0.056 0.000 0.847 61 E CB -0.135 29.523 29.700 -0.072 0.000 0.755 61 E HN 0.494 nan 8.360 nan 0.000 0.459 62 N N 0.795 119.471 118.700 -0.040 0.000 2.364 62 N HA -0.121 4.589 4.740 -0.049 0.000 0.183 62 N C 0.638 176.129 175.510 -0.031 0.000 1.022 62 N CA 0.948 53.978 53.050 -0.032 0.000 0.883 62 N CB -0.154 38.314 38.487 -0.032 0.000 0.965 62 N HN 0.261 nan 8.380 nan 0.000 0.438 63 D N 0.234 120.612 120.400 -0.037 0.000 2.363 63 D HA 0.045 4.655 4.640 -0.049 0.000 0.220 63 D C 0.396 176.672 176.300 -0.040 0.000 0.994 63 D CA 0.452 54.427 54.000 -0.043 0.000 0.890 63 D CB 0.552 41.323 40.800 -0.049 0.000 0.906 63 D HN 0.278 nan 8.370 nan 0.000 0.530 64 L N -0.097 121.112 121.223 -0.023 0.000 2.350 64 L HA 0.502 4.812 4.340 -0.049 0.000 0.260 64 L C -0.541 176.345 176.870 0.027 0.000 1.015 64 L CA -0.899 53.939 54.840 -0.003 0.000 0.821 64 L CB 2.340 44.398 42.059 -0.001 0.000 1.370 64 L HN -0.328 nan 8.230 nan 0.000 0.416 65 L N 1.383 122.651 121.223 0.074 0.000 2.342 65 L HA 0.667 4.977 4.340 -0.049 0.000 0.271 65 L C -0.848 176.087 176.870 0.109 0.000 1.008 65 L CA -1.012 53.888 54.840 0.099 0.000 0.818 65 L CB 2.586 44.741 42.059 0.160 0.000 1.296 65 L HN 0.259 nan 8.230 nan 0.000 0.427 66 V N 2.937 122.898 119.914 0.077 0.000 2.384 66 V HA 0.420 4.511 4.120 -0.049 0.000 0.287 66 V C -0.281 175.848 176.094 0.060 0.000 1.020 66 V CA -0.510 61.840 62.300 0.082 0.000 0.850 66 V CB 1.734 33.603 31.823 0.076 0.000 0.987 66 V HN 0.655 nan 8.190 nan 0.000 0.436 67 R N 6.380 126.902 120.500 0.037 0.000 2.246 67 R HA 0.607 4.918 4.340 -0.049 0.000 0.332 67 R C -1.015 175.297 176.300 0.020 0.000 0.974 67 R CA -0.339 55.746 56.100 -0.025 0.000 0.837 67 R CB 1.250 31.450 30.300 -0.167 0.000 1.145 67 R HN 0.577 nan 8.270 nan 0.000 0.467 68 I N 1.042 121.643 120.570 0.052 0.000 2.404 68 I HA 0.405 4.545 4.170 -0.049 0.000 0.293 68 I C 1.013 177.181 176.117 0.086 0.000 0.992 68 I CA -0.348 61.013 61.300 0.103 0.000 1.149 68 I CB 1.962 40.037 38.000 0.125 0.000 1.315 68 I HN 0.901 nan 8.210 nan 0.000 0.446 69 G N 3.951 112.822 108.800 0.119 0.000 2.163 69 G HA2 -0.187 3.743 3.960 -0.049 0.000 0.213 69 G HA3 -0.187 3.743 3.960 -0.049 0.000 0.213 69 G C 0.132 175.081 174.900 0.083 0.000 0.991 69 G CA -0.589 44.576 45.100 0.109 0.000 0.653 69 G HN 0.555 nan 8.290 nan 0.000 0.518 70 K N -0.909 119.575 120.400 0.141 0.000 2.126 70 K HA 0.564 4.855 4.320 -0.049 0.000 0.257 70 K C 0.784 177.613 176.600 0.380 0.000 1.007 70 K CA -0.237 56.127 56.287 0.128 0.000 0.928 70 K CB 1.124 33.563 32.500 -0.101 0.000 1.013 70 K HN 0.314 nan 8.250 nan 0.000 0.473 71 H N -0.220 118.954 119.070 0.174 0.000 2.258 71 H HA 0.108 4.623 4.556 -0.069 0.000 0.185 71 H C 0.137 175.654 175.328 0.315 0.000 0.986 71 H CA 0.325 56.505 56.048 0.220 0.000 1.166 71 H CB 0.020 29.811 29.762 0.048 0.000 1.161 71 H HN 0.511 nan 8.280 nan 0.000 0.420 72 S N 0.676 116.414 115.700 0.063 0.000 2.558 72 S HA -0.033 4.408 4.470 -0.049 0.000 0.287 72 S C 1.582 176.138 174.600 -0.073 0.000 1.321 72 S CA 0.306 58.489 58.200 -0.027 0.000 1.048 72 S CB 0.537 63.714 63.200 -0.038 0.000 0.844 72 S HN 0.557 nan 8.310 nan 0.000 0.512 73 R N 1.469 121.941 120.500 -0.047 0.000 2.062 73 R HA -0.046 4.264 4.340 -0.049 0.000 0.226 73 R C 2.008 178.139 176.300 -0.283 0.000 1.125 73 R CA 1.929 57.876 56.100 -0.255 0.000 0.966 73 R CB -0.765 29.571 30.300 0.060 0.000 0.861 73 R HN 0.846 nan 8.270 nan 0.000 0.433 74 T N -2.448 112.029 114.554 -0.129 0.000 3.037 74 T HA 0.284 4.604 4.350 -0.049 0.000 0.251 74 T C 1.006 175.645 174.700 -0.103 0.000 1.079 74 T CA 0.189 62.233 62.100 -0.094 0.000 1.067 74 T CB -0.148 68.705 68.868 -0.025 0.000 0.948 74 T HN 0.274 nan 8.240 nan 0.000 0.496 75 R N 0.460 120.898 120.500 -0.104 0.000 2.490 75 R HA 0.594 4.904 4.340 -0.049 0.000 0.278 75 R C -0.036 176.217 176.300 -0.079 0.000 1.069 75 R CA -0.744 55.315 56.100 -0.069 0.000 1.080 75 R CB -0.440 29.826 30.300 -0.057 0.000 1.030 75 R HN 0.491 nan 8.270 nan 0.000 0.491 76 Y N 1.061 121.269 120.300 -0.152 0.000 2.557 76 Y HA 0.542 5.065 4.550 -0.046 0.000 0.436 76 Y C 0.696 176.521 175.900 -0.125 0.000 1.403 76 Y CA -0.120 57.883 58.100 -0.161 0.000 1.960 76 Y CB 0.643 39.024 38.460 -0.132 0.000 1.785 76 Y HN 0.832 nan 8.280 nan 0.000 0.640 77 R N 0.887 120.960 120.500 -0.710 0.000 2.633 77 R HA 0.188 4.498 4.340 -0.049 0.000 0.255 77 R C -0.847 175.278 176.300 -0.291 0.000 1.106 77 R CA -0.130 55.657 56.100 -0.522 0.000 0.959 77 R CB 0.533 30.732 30.300 -0.168 0.000 1.259 77 R HN 0.831 nan 8.270 nan 0.000 0.453 78 N N 1.719 120.298 118.700 -0.202 0.000 2.900 78 N HA -0.227 4.483 4.740 -0.049 0.000 0.240 78 N C 0.263 175.687 175.510 -0.143 0.000 0.953 78 N CA 2.174 55.153 53.050 -0.117 0.000 0.950 78 N CB -1.035 37.404 38.487 -0.081 0.000 1.102 78 N HN 0.638 nan 8.380 nan 0.000 0.593 79 I N -0.138 120.289 120.570 -0.239 0.000 3.623 79 I HA 0.023 4.163 4.170 -0.049 0.000 0.253 79 I C 0.934 176.939 176.117 -0.186 0.000 1.144 79 I CA -0.128 61.004 61.300 -0.279 0.000 1.461 79 I CB 0.009 37.735 38.000 -0.457 0.000 1.575 79 I HN 0.107 nan 8.210 nan 0.000 0.445 80 E N 2.961 123.017 120.200 -0.241 0.000 2.392 80 E HA 0.242 4.562 4.350 -0.049 0.000 0.259 80 E C -0.771 175.779 176.600 -0.085 0.000 1.108 80 E CA -0.420 55.892 56.400 -0.146 0.000 0.916 80 E CB 0.713 30.298 29.700 -0.190 0.000 0.989 80 E HN -0.048 nan 8.360 nan 0.000 0.432 81 K N 1.987 122.382 120.400 -0.008 0.000 2.397 81 K HA 0.438 4.728 4.320 -0.049 0.000 0.253 81 K C -0.637 175.987 176.600 0.040 0.000 0.932 81 K CA -0.628 55.679 56.287 0.033 0.000 0.795 81 K CB 1.623 34.157 32.500 0.056 0.000 1.159 81 K HN 0.548 nan 8.250 nan 0.000 0.424 82 I N 1.494 122.097 120.570 0.055 0.000 2.336 82 I HA 0.278 4.418 4.170 -0.049 0.000 0.292 82 I C 0.221 176.360 176.117 0.037 0.000 0.991 82 I CA -0.523 60.802 61.300 0.042 0.000 1.227 82 I CB 1.604 39.630 38.000 0.043 0.000 1.366 82 I HN 0.287 nan 8.210 nan 0.000 0.466 83 S N 6.174 121.896 115.700 0.036 0.000 2.578 83 S HA 0.651 5.092 4.470 -0.049 0.000 0.301 83 S C -0.288 174.322 174.600 0.016 0.000 1.091 83 S CA -0.673 57.541 58.200 0.023 0.000 1.032 83 S CB 2.046 65.261 63.200 0.025 0.000 1.064 83 S HN 0.482 nan 8.310 nan 0.000 0.508 84 M N 2.612 122.210 119.600 -0.003 0.000 2.478 84 M HA 0.435 4.886 4.480 -0.049 0.000 0.327 84 M C -1.235 175.047 176.300 -0.031 0.000 1.187 84 M CA -0.833 54.461 55.300 -0.010 0.000 1.022 84 M CB 0.836 33.427 32.600 -0.015 0.000 1.629 84 M HN 0.270 nan 8.290 nan 0.000 0.461 85 L N 2.241 123.444 121.223 -0.034 0.000 2.290 85 L HA 0.180 4.490 4.340 -0.049 0.000 0.284 85 L C 1.039 177.863 176.870 -0.077 0.000 1.078 85 L CA 0.543 55.347 54.840 -0.059 0.000 0.815 85 L CB 0.473 42.502 42.059 -0.050 0.000 1.162 85 L HN 0.830 nan 8.230 nan 0.000 0.435 86 E N 2.720 122.856 120.200 -0.107 0.000 2.051 86 E HA -0.084 4.236 4.350 -0.049 0.000 0.189 86 E C 0.038 176.559 176.600 -0.132 0.000 0.979 86 E CA 0.908 57.243 56.400 -0.107 0.000 0.803 86 E CB 0.545 30.172 29.700 -0.121 0.000 0.761 86 E HN 0.395 nan 8.360 nan 0.000 0.451 87 K N 0.462 120.755 120.400 -0.178 0.000 2.557 87 K HA 0.322 4.612 4.320 -0.049 0.000 0.257 87 K C -1.497 174.919 176.600 -0.306 0.000 0.933 87 K CA -0.625 55.487 56.287 -0.292 0.000 0.820 87 K CB 1.484 33.757 32.500 -0.380 0.000 1.330 87 K HN 0.250 nan 8.250 nan 0.000 0.432 88 I N 2.141 122.502 120.570 -0.348 0.000 2.441 88 I HA 0.598 4.738 4.170 -0.049 0.000 0.295 88 I C -1.420 174.479 176.117 -0.363 0.000 0.994 88 I CA -0.780 60.399 61.300 -0.201 0.000 1.144 88 I CB 1.169 39.130 38.000 -0.065 0.000 1.314 88 I HN 0.598 nan 8.210 nan 0.000 0.445 89 Y N 6.675 127.053 120.300 0.131 0.000 2.326 89 Y HA 0.565 5.085 4.550 -0.050 0.000 0.331 89 Y C -0.254 175.877 175.900 0.384 0.000 0.962 89 Y CA -0.611 57.609 58.100 0.201 0.000 1.167 89 Y CB 1.567 40.113 38.460 0.144 0.000 1.148 89 Y HN 0.439 nan 8.280 nan 0.000 0.463 90 I N 2.249 123.064 120.570 0.409 0.000 2.437 90 I HA 0.210 4.350 4.170 -0.049 0.000 0.298 90 I C 0.146 176.371 176.117 0.179 0.000 0.984 90 I CA -0.877 60.576 61.300 0.254 0.000 1.214 90 I CB 1.022 39.108 38.000 0.142 0.000 1.365 90 I HN 0.611 nan 8.210 nan 0.000 0.469 91 H N 7.542 126.374 119.070 -0.398 0.000 3.070 91 H HA 0.024 4.550 4.556 -0.050 0.000 0.313 91 H C -1.481 173.740 175.328 -0.179 0.000 0.997 91 H CA -0.744 54.835 56.048 -0.781 0.000 1.438 91 H CB 0.913 30.148 29.762 -0.879 0.000 1.455 91 H HN 0.309 nan 8.280 nan 0.000 0.575 92 P HA -0.143 nan 4.420 nan 0.000 0.225 92 P C 0.213 177.604 177.300 0.151 0.000 1.148 92 P CA 1.258 64.418 63.100 0.101 0.000 0.779 92 P CB 0.352 32.100 31.700 0.080 0.000 0.780 93 R N -1.568 119.088 120.500 0.260 0.000 2.613 93 R HA 0.136 4.446 4.340 -0.049 0.000 0.361 93 R C 0.063 176.418 176.300 0.091 0.000 1.072 93 R CA -0.774 55.417 56.100 0.152 0.000 1.089 93 R CB -0.344 30.026 30.300 0.116 0.000 1.343 93 R HN 0.069 nan 8.270 nan 0.000 0.571 94 Y N 2.226 122.544 120.300 0.030 0.000 2.802 94 Y HA -0.102 4.419 4.550 -0.048 0.000 0.333 94 Y C 0.060 175.943 175.900 -0.028 0.000 1.244 94 Y CA -0.360 57.733 58.100 -0.013 0.000 1.558 94 Y CB 0.044 38.560 38.460 0.095 0.000 1.233 94 Y HN -0.030 nan 8.280 nan 0.000 0.547 95 N N 8.732 127.204 118.700 -0.379 0.000 2.918 95 N HA 0.020 4.730 4.740 -0.049 0.000 0.247 95 N C -0.322 174.751 175.510 -0.729 0.000 1.117 95 N CA -0.595 52.112 53.050 -0.572 0.000 1.005 95 N CB -0.304 37.976 38.487 -0.345 0.000 1.297 95 N HN 0.784 nan 8.380 nan 0.000 0.513 96 W N 3.430 124.146 121.300 -0.973 0.000 2.423 96 W HA 0.170 4.801 4.660 -0.049 0.000 0.447 96 W C 0.888 177.200 176.519 -0.345 0.000 0.711 96 W CA -0.605 56.326 57.345 -0.691 0.000 2.283 96 W CB -0.790 28.313 29.460 -0.595 0.000 0.914 96 W HN 0.509 nan 8.180 nan 0.000 0.641 97 E N 3.199 123.189 120.200 -0.350 0.000 2.119 97 E HA -0.355 3.965 4.350 -0.049 0.000 0.221 97 E C 0.991 177.392 176.600 -0.331 0.000 1.062 97 E CA 2.990 59.217 56.400 -0.289 0.000 0.894 97 E CB -0.140 29.399 29.700 -0.268 0.000 0.785 97 E HN 0.455 nan 8.360 nan 0.000 0.472 98 N N -1.092 117.395 118.700 -0.356 0.000 2.167 98 N HA 0.054 4.764 4.740 -0.049 0.000 0.234 98 N C 0.036 175.280 175.510 -0.443 0.000 1.312 98 N CA 0.055 52.812 53.050 -0.489 0.000 0.861 98 N CB 0.564 38.810 38.487 -0.401 0.000 1.217 98 N HN 0.204 nan 8.380 nan 0.000 0.504 99 L N 0.432 121.499 121.223 -0.262 0.000 4.040 99 L HA -0.201 4.109 4.340 -0.049 0.000 0.410 99 L C -0.551 176.369 176.870 0.083 0.000 1.187 99 L CA 0.315 55.146 54.840 -0.015 0.000 0.956 99 L CB -2.105 39.951 42.059 -0.005 0.000 2.022 99 L HN 0.375 nan 8.230 nan 0.000 0.897 100 D N 1.472 121.853 120.400 -0.031 0.000 2.487 100 D HA 0.198 4.808 4.640 -0.049 0.000 0.243 100 D C 0.914 177.218 176.300 0.006 0.000 1.154 100 D CA 0.584 54.582 54.000 -0.004 0.000 0.876 100 D CB 0.282 41.036 40.800 -0.076 0.000 1.161 100 D HN 0.290 nan 8.370 nan 0.000 0.478 101 R N 1.896 122.383 120.500 -0.022 0.000 3.305 101 R HA -0.191 4.119 4.340 -0.049 0.000 0.268 101 R C -0.793 175.493 176.300 -0.023 0.000 1.087 101 R CA 0.422 56.406 56.100 -0.193 0.000 0.725 101 R CB -1.752 28.214 30.300 -0.557 0.000 1.233 101 R HN 0.441 nan 8.270 nan 0.000 0.416 102 D N 1.497 121.968 120.400 0.120 0.000 2.508 102 D HA 0.370 4.981 4.640 -0.049 0.000 0.224 102 D C -0.269 176.057 176.300 0.042 0.000 1.171 102 D CA 0.107 54.202 54.000 0.157 0.000 1.006 102 D CB 0.130 41.117 40.800 0.313 0.000 1.073 102 D HN 0.391 nan 8.370 nan 0.000 0.513 103 I N 1.195 121.720 120.570 -0.074 0.000 2.743 103 I HA 0.622 4.762 4.170 -0.049 0.000 0.292 103 I C -1.913 174.200 176.117 -0.008 0.000 1.343 103 I CA -0.476 60.830 61.300 0.010 0.000 1.038 103 I CB 1.635 39.685 38.000 0.083 0.000 1.311 103 I HN 0.270 nan 8.210 nan 0.000 0.426 104 A N 7.185 130.105 122.820 0.167 0.000 2.539 104 A HA 0.846 5.137 4.320 -0.049 0.000 0.296 104 A C -2.005 175.840 177.584 0.435 0.000 1.073 104 A CA -0.558 51.673 52.037 0.323 0.000 0.700 104 A CB 1.713 20.805 19.000 0.153 0.000 1.296 104 A HN 0.627 nan 8.150 nan 0.000 0.405 105 L N 1.232 122.787 121.223 0.554 0.000 2.331 105 L HA 0.679 4.989 4.340 -0.049 0.000 0.275 105 L C -0.338 176.830 176.870 0.497 0.000 1.022 105 L CA -0.262 54.878 54.840 0.500 0.000 0.812 105 L CB 1.823 44.126 42.059 0.407 0.000 1.257 105 L HN 0.719 nan 8.230 nan 0.000 0.435 106 M N 3.147 123.001 119.600 0.423 0.000 2.197 106 M HA 0.372 4.823 4.480 -0.049 0.000 0.301 106 M C -0.757 175.558 176.300 0.025 0.000 0.987 106 M CA -0.488 54.940 55.300 0.213 0.000 0.921 106 M CB 2.169 34.842 32.600 0.121 0.000 1.569 106 M HN 0.360 nan 8.290 nan 0.000 0.431 107 K N 4.080 124.334 120.400 -0.242 0.000 2.227 107 K HA 0.526 4.816 4.320 -0.049 0.000 0.280 107 K C -0.927 175.439 176.600 -0.389 0.000 1.041 107 K CA -0.441 55.387 56.287 -0.764 0.000 0.905 107 K CB 0.868 32.808 32.500 -0.932 0.000 1.068 107 K HN 0.721 nan 8.250 nan 0.000 0.470 108 L N 4.975 125.981 121.223 -0.362 0.000 2.439 108 L HA 0.067 4.378 4.340 -0.049 0.000 0.269 108 L C 1.588 178.354 176.870 -0.172 0.000 1.179 108 L CA -0.133 54.593 54.840 -0.190 0.000 0.828 108 L CB 0.705 42.688 42.059 -0.127 0.000 1.106 108 L HN 0.789 nan 8.230 nan 0.000 0.467 109 K N 1.745 122.082 120.400 -0.105 0.000 1.985 109 K HA -0.088 4.202 4.320 -0.049 0.000 0.210 109 K C 0.144 176.704 176.600 -0.068 0.000 1.047 109 K CA 1.538 57.778 56.287 -0.078 0.000 0.932 109 K CB 0.064 32.534 32.500 -0.051 0.000 0.716 109 K HN 0.523 nan 8.250 nan 0.000 0.439 110 K N 0.552 120.918 120.400 -0.056 0.000 2.267 110 K HA 0.329 4.619 4.320 -0.049 0.000 0.246 110 K C -2.701 173.868 176.600 -0.052 0.000 0.954 110 K CA -2.233 54.026 56.287 -0.047 0.000 0.824 110 K CB 1.408 33.889 32.500 -0.031 0.000 1.167 110 K HN -0.171 nan 8.250 nan 0.000 0.431 111 P HA 0.002 nan 4.420 nan 0.000 0.269 111 P C -0.688 176.585 177.300 -0.045 0.000 1.209 111 P CA -0.519 62.544 63.100 -0.062 0.000 0.776 111 P CB 0.629 32.276 31.700 -0.087 0.000 0.876 112 V N 1.814 121.718 119.914 -0.016 0.000 2.863 112 V HA 0.607 4.697 4.120 -0.049 0.000 0.307 112 V C -0.187 175.889 176.094 -0.030 0.000 1.061 112 V CA -0.700 61.615 62.300 0.025 0.000 1.024 112 V CB 1.110 32.997 31.823 0.107 0.000 1.049 112 V HN 0.684 nan 8.190 nan 0.000 0.471 113 A N 5.386 128.215 122.820 0.015 0.000 2.289 113 A HA 0.660 4.951 4.320 -0.049 0.000 0.298 113 A C -0.405 177.289 177.584 0.183 0.000 1.208 113 A CA -0.448 51.583 52.037 -0.011 0.000 0.845 113 A CB -0.005 19.002 19.000 0.011 0.000 1.125 113 A HN 0.631 nan 8.150 nan 0.000 0.517 114 F N 1.750 121.735 119.950 0.058 0.000 2.539 114 F HA 0.408 4.904 4.527 -0.052 0.000 0.340 114 F C 1.405 177.257 175.800 0.086 0.000 1.185 114 F CA 0.312 58.363 58.000 0.085 0.000 1.333 114 F CB 0.488 39.545 39.000 0.095 0.000 1.152 114 F HN 0.796 nan 8.300 nan 0.000 0.602 115 S N -0.614 115.257 115.700 0.284 0.000 2.724 115 S HA 0.291 4.732 4.470 -0.049 0.000 0.278 115 S C 0.048 174.627 174.600 -0.034 0.000 1.190 115 S CA -0.782 57.496 58.200 0.130 0.000 0.860 115 S CB 1.188 64.487 63.200 0.165 0.000 1.206 115 S HN 0.331 nan 8.310 nan 0.000 0.507 116 D N 0.083 120.322 120.400 -0.269 0.000 2.265 116 D HA 0.005 4.616 4.640 -0.049 0.000 0.208 116 D C 0.791 176.710 176.300 -0.636 0.000 0.977 116 D CA 1.627 55.284 54.000 -0.572 0.000 0.871 116 D CB -0.308 39.938 40.800 -0.923 0.000 0.925 116 D HN 0.608 nan 8.370 nan 0.000 0.485 117 Y N -0.718 119.557 120.300 -0.043 0.000 2.442 117 Y HA 0.359 4.898 4.550 -0.017 0.000 0.250 117 Y C 0.763 176.634 175.900 -0.049 0.000 1.113 117 Y CA -0.219 57.839 58.100 -0.070 0.000 1.273 117 Y CB 0.874 39.303 38.460 -0.052 0.000 1.138 117 Y HN -0.196 nan 8.280 nan 0.000 0.522 118 I N 0.511 121.150 120.570 0.115 0.000 2.468 118 I HA 0.373 4.513 4.170 -0.049 0.000 0.284 118 I C -1.320 174.841 176.117 0.073 0.000 1.038 118 I CA -0.502 60.873 61.300 0.125 0.000 1.083 118 I CB 1.581 39.706 38.000 0.209 0.000 1.223 118 I HN 0.055 nan 8.210 nan 0.000 0.443 119 H N 6.931 125.894 119.070 -0.177 0.000 3.140 119 H HA 0.345 4.871 4.556 -0.051 0.000 0.336 119 H C -2.956 172.297 175.328 -0.125 0.000 1.142 119 H CA -0.773 55.038 56.048 -0.395 0.000 1.308 119 H CB 3.060 32.685 29.762 -0.228 0.000 1.970 119 H HN 0.219 nan 8.280 nan 0.000 0.521 120 P HA 0.113 nan 4.420 nan 0.000 0.278 120 P C -0.553 176.792 177.300 0.075 0.000 1.238 120 P CA -0.290 62.748 63.100 -0.104 0.000 0.794 120 P CB 1.777 33.331 31.700 -0.243 0.000 0.955 121 V N 3.211 123.103 119.914 -0.036 0.000 2.863 121 V HA 0.206 4.296 4.120 -0.049 0.000 0.307 121 V C 0.098 175.999 176.094 -0.321 0.000 1.061 121 V CA -0.375 61.621 62.300 -0.506 0.000 1.024 121 V CB 1.078 32.290 31.823 -1.017 0.000 1.049 121 V HN 0.706 nan 8.190 nan 0.000 0.471 122 C N 5.303 124.342 119.300 -0.435 0.000 2.520 122 C HA 0.456 4.886 4.460 -0.049 0.000 0.376 122 C C 0.211 175.105 174.990 -0.160 0.000 1.268 122 C CA -0.869 57.927 59.018 -0.371 0.000 2.414 122 C CB -0.196 27.029 27.740 -0.857 0.000 2.521 122 C HN 0.707 nan 8.230 nan 0.000 0.618 123 L N 3.984 125.225 121.223 0.029 0.000 2.307 123 L HA 0.411 4.721 4.340 -0.049 0.000 0.282 123 L C -1.910 175.187 176.870 0.379 0.000 1.051 123 L CA -1.406 53.548 54.840 0.190 0.000 0.804 123 L CB 0.992 43.142 42.059 0.153 0.000 1.197 123 L HN 0.458 nan 8.230 nan 0.000 0.431 124 P HA 0.102 nan 4.420 nan 0.000 0.275 124 P C -1.428 176.005 177.300 0.221 0.000 1.228 124 P CA -0.419 62.843 63.100 0.270 0.000 0.786 124 P CB 0.802 32.583 31.700 0.135 0.000 0.927 125 D N 0.413 120.829 120.400 0.027 0.000 2.388 125 D HA 0.227 4.838 4.640 -0.049 0.000 0.254 125 D C 1.442 177.493 176.300 -0.414 0.000 1.111 125 D CA -0.902 53.100 54.000 0.003 0.000 0.993 125 D CB 0.826 41.624 40.800 -0.004 0.000 1.118 125 D HN 0.232 nan 8.370 nan 0.000 0.502 126 R N -0.254 119.945 120.500 -0.503 0.000 2.117 126 R HA -0.233 4.077 4.340 -0.049 0.000 0.243 126 R C 1.147 177.109 176.300 -0.562 0.000 1.143 126 R CA 1.679 57.208 56.100 -0.952 0.000 0.968 126 R CB -0.056 30.077 30.300 -0.279 0.000 0.863 126 R HN 0.526 nan 8.270 nan 0.000 0.444 127 E N -0.196 119.805 120.200 -0.332 0.000 2.076 127 E HA -0.003 4.317 4.350 -0.049 0.000 0.190 127 E C 0.175 176.601 176.600 -0.289 0.000 0.979 127 E CA 1.146 57.396 56.400 -0.249 0.000 0.807 127 E CB 0.007 29.609 29.700 -0.163 0.000 0.761 127 E HN 0.177 nan 8.360 nan 0.000 0.454 128 T N 1.697 116.041 114.554 -0.351 0.000 2.829 128 T HA 0.127 4.447 4.350 -0.049 0.000 0.293 128 T C 0.893 175.370 174.700 -0.371 0.000 0.970 128 T CA 0.505 62.354 62.100 -0.418 0.000 1.168 128 T CB 0.223 68.659 68.868 -0.721 0.000 0.911 128 T HN 0.216 nan 8.240 nan 0.000 0.535 129 L N 1.160 122.269 121.223 -0.191 0.000 2.299 129 L HA -0.139 4.172 4.340 -0.049 0.000 0.474 129 L C 0.603 177.319 176.870 -0.257 0.000 0.727 129 L CA 0.404 55.182 54.840 -0.103 0.000 2.891 129 L CB -0.990 41.022 42.059 -0.078 0.000 0.888 129 L HN 0.523 nan 8.230 nan 0.000 0.680 130 L N 2.329 123.344 121.223 -0.346 0.000 2.536 130 L HA 0.236 4.546 4.340 -0.049 0.000 0.242 130 L C 0.423 177.027 176.870 -0.443 0.000 1.280 130 L CA 0.568 55.148 54.840 -0.434 0.000 1.221 130 L CB 0.259 42.038 42.059 -0.466 0.000 1.449 130 L HN 0.168 nan 8.230 nan 0.000 0.405 131 Q N 1.132 120.598 119.800 -0.557 0.000 2.365 131 Q HA 0.564 4.875 4.340 -0.049 0.000 0.269 131 Q C -0.138 175.643 176.000 -0.365 0.000 1.061 131 Q CA -0.875 54.572 55.803 -0.593 0.000 0.816 131 Q CB 2.682 30.741 28.738 -1.131 0.000 1.325 131 Q HN 0.516 nan 8.270 nan 0.000 0.446 132 A N 0.983 123.664 122.820 -0.232 0.000 2.584 132 A HA 0.333 4.623 4.320 -0.049 0.000 0.239 132 A C 1.199 178.772 177.584 -0.019 0.000 1.043 132 A CA 1.369 53.333 52.037 -0.123 0.000 0.756 132 A CB -0.660 18.280 19.000 -0.100 0.000 0.963 132 A HN 1.054 nan 8.150 nan 0.000 0.511 133 G N 1.160 109.975 108.800 0.025 0.000 2.358 133 G HA2 -0.239 3.692 3.960 -0.049 0.000 0.224 133 G HA3 -0.239 3.692 3.960 -0.049 0.000 0.224 133 G C 0.179 175.193 174.900 0.191 0.000 1.073 133 G CA 0.285 45.447 45.100 0.104 0.000 0.635 133 G HN 0.850 nan 8.290 nan 0.000 0.509 134 Y N 2.205 122.464 120.300 -0.069 0.000 2.610 134 Y HA 0.495 5.015 4.550 -0.050 0.000 0.332 134 Y C 1.221 177.097 175.900 -0.040 0.000 1.201 134 Y CA -0.144 57.918 58.100 -0.062 0.000 1.465 134 Y CB 0.499 38.907 38.460 -0.086 0.000 1.283 134 Y HN 0.183 nan 8.280 nan 0.000 0.563 135 K N 1.672 122.110 120.400 0.063 0.000 2.130 135 K HA 0.623 4.913 4.320 -0.049 0.000 0.268 135 K C 0.362 176.956 176.600 -0.010 0.000 0.983 135 K CA -0.481 55.822 56.287 0.026 0.000 0.893 135 K CB 1.335 33.830 32.500 -0.009 0.000 1.066 135 K HN 0.863 nan 8.250 nan 0.000 0.450 136 G N 1.095 109.814 108.800 -0.135 0.000 2.932 136 G HA2 0.526 4.456 3.960 -0.049 0.000 0.283 136 G HA3 0.526 4.456 3.960 -0.049 0.000 0.283 136 G C -1.330 173.156 174.900 -0.689 0.000 1.336 136 G CA -0.614 44.090 45.100 -0.661 0.000 1.056 136 G HN 0.527 nan 8.290 nan 0.000 0.522 137 R N -1.067 119.023 120.500 -0.684 0.000 2.561 137 R HA 0.603 4.914 4.340 -0.049 0.000 0.297 137 R C -1.602 174.512 176.300 -0.310 0.000 0.969 137 R CA -0.610 55.299 56.100 -0.320 0.000 0.879 137 R CB 2.097 32.370 30.300 -0.045 0.000 1.178 137 R HN 0.596 nan 8.270 nan 0.000 0.445 138 V N 2.997 122.825 119.914 -0.142 0.000 2.735 138 V HA 0.750 4.840 4.120 -0.049 0.000 0.310 138 V C -1.066 175.029 176.094 0.003 0.000 1.061 138 V CA -0.131 62.173 62.300 0.006 0.000 0.913 138 V CB 2.183 34.115 31.823 0.181 0.000 1.005 138 V HN 0.997 nan 8.190 nan 0.000 0.428 139 T N 2.236 116.789 114.554 -0.002 0.000 2.893 139 T HA 0.983 5.304 4.350 -0.049 0.000 0.291 139 T C -0.091 174.523 174.700 -0.143 0.000 1.028 139 T CA -0.246 61.787 62.100 -0.112 0.000 0.995 139 T CB 1.509 70.271 68.868 -0.177 0.000 1.051 139 T HN 1.893 nan 8.240 nan 0.000 0.470 140 G N 0.040 108.672 108.800 -0.280 0.000 2.387 140 G HA2 0.407 4.337 3.960 -0.049 0.000 0.294 140 G HA3 0.407 4.337 3.960 -0.049 0.000 0.294 140 G C -0.957 173.754 174.900 -0.315 0.000 1.509 140 G CA -0.872 44.066 45.100 -0.271 0.000 0.806 140 G HN 0.667 nan 8.290 nan 0.000 0.546 141 W N 1.184 122.510 121.300 0.042 0.000 3.330 141 W HA 0.328 4.960 4.660 -0.046 0.000 0.348 141 W C 1.158 177.700 176.519 0.039 0.000 1.205 141 W CA 0.042 57.402 57.345 0.026 0.000 1.841 141 W CB 0.551 30.026 29.460 0.026 0.000 1.084 141 W HN 0.774 nan 8.180 nan 0.000 0.665 142 G N 1.335 110.250 108.800 0.192 0.000 2.553 142 G HA2 0.008 3.939 3.960 -0.049 0.000 0.278 142 G HA3 0.008 3.939 3.960 -0.049 0.000 0.278 142 G C 0.234 175.200 174.900 0.110 0.000 1.349 142 G CA -0.561 44.629 45.100 0.151 0.000 1.037 142 G HN -0.099 nan 8.290 nan 0.000 0.508 143 N N -0.630 118.127 118.700 0.093 0.000 2.345 143 N HA -0.004 4.706 4.740 -0.049 0.000 0.243 143 N C 1.324 176.871 175.510 0.061 0.000 1.246 143 N CA -0.064 53.030 53.050 0.073 0.000 0.863 143 N CB 1.019 39.545 38.487 0.065 0.000 1.096 143 N HN 0.326 nan 8.380 nan 0.000 0.446 144 L N 0.296 121.550 121.223 0.052 0.000 2.446 144 L HA 0.069 4.379 4.340 -0.049 0.000 0.219 144 L C 0.497 177.390 176.870 0.039 0.000 1.116 144 L CA 0.810 55.675 54.840 0.042 0.000 0.844 144 L CB -0.208 41.873 42.059 0.036 0.000 0.970 144 L HN 0.569 nan 8.230 nan 0.000 0.457 145 K N -1.850 118.574 120.400 0.041 0.000 2.578 145 K HA 0.215 4.505 4.320 -0.049 0.000 0.287 145 K C -0.018 176.605 176.600 0.038 0.000 1.010 145 K CA -0.776 55.533 56.287 0.037 0.000 0.889 145 K CB 1.540 34.059 32.500 0.030 0.000 1.514 145 K HN -0.289 nan 8.250 nan 0.000 0.424 146 E N 0.233 120.454 120.200 0.035 0.000 2.150 146 E HA -0.049 4.271 4.350 -0.049 0.000 0.193 146 E C -0.378 176.241 176.600 0.033 0.000 0.985 146 E CA 1.340 57.761 56.400 0.036 0.000 0.814 146 E CB 0.354 30.074 29.700 0.032 0.000 0.752 146 E HN 0.579 nan 8.360 nan 0.000 0.466 151 Q N 1.961 121.792 119.800 0.051 0.000 2.271 151 Q HA 0.545 4.855 4.340 -0.049 0.000 0.258 151 Q C -2.399 173.640 176.000 0.065 0.000 0.936 151 Q CA -1.806 54.037 55.803 0.067 0.000 0.909 151 Q CB 2.700 31.479 28.738 0.067 0.000 1.253 151 Q HN 0.228 nan 8.270 nan 0.000 0.440 152 P HA 0.052 nan 4.420 nan 0.000 0.281 152 P C -0.228 177.121 177.300 0.081 0.000 1.249 152 P CA -0.217 62.925 63.100 0.070 0.000 0.810 152 P CB 1.898 33.638 31.700 0.067 0.000 1.008 153 S N 1.349 117.076 115.700 0.045 0.000 2.425 153 S HA 0.050 4.490 4.470 -0.049 0.000 0.225 153 S C 0.867 175.480 174.600 0.020 0.000 1.024 153 S CA 0.744 58.963 58.200 0.032 0.000 0.951 153 S CB -0.461 62.747 63.200 0.012 0.000 0.796 153 S HN 0.449 nan 8.310 nan 0.000 0.498 154 V N -0.905 118.996 119.914 -0.022 0.000 3.126 154 V HA 0.676 4.767 4.120 -0.049 0.000 0.314 154 V C -0.259 175.759 176.094 -0.127 0.000 1.138 154 V CA -1.506 60.696 62.300 -0.164 0.000 1.034 154 V CB 0.990 32.512 31.823 -0.502 0.000 1.075 154 V HN 0.190 nan 8.190 nan 0.000 0.442 155 L N 2.797 123.858 121.223 -0.270 0.000 2.640 155 L HA 0.185 4.495 4.340 -0.049 0.000 0.280 155 L C 0.312 176.977 176.870 -0.342 0.000 1.229 155 L CA 1.146 55.629 54.840 -0.596 0.000 0.919 155 L CB -0.376 41.371 42.059 -0.520 0.000 1.168 155 L HN 0.827 nan 8.230 nan 0.000 0.496 156 Q N 4.252 123.855 119.800 -0.330 0.000 2.222 156 Q HA 0.635 4.946 4.340 -0.049 0.000 0.252 156 Q C -0.736 175.169 176.000 -0.158 0.000 0.926 156 Q CA -0.472 55.229 55.803 -0.170 0.000 0.899 156 Q CB 2.079 30.756 28.738 -0.101 0.000 1.250 156 Q HN 0.568 nan 8.270 nan 0.000 0.441 157 V N -1.185 118.675 119.914 -0.090 0.000 2.760 157 V HA 0.858 4.949 4.120 -0.049 0.000 0.309 157 V C -0.951 175.130 176.094 -0.023 0.000 1.077 157 V CA -0.799 61.458 62.300 -0.072 0.000 0.910 157 V CB 2.078 33.853 31.823 -0.080 0.000 1.008 157 V HN 0.447 nan 8.190 nan 0.000 0.424 158 V N 4.133 124.042 119.914 -0.008 0.000 2.777 158 V HA 0.601 4.691 4.120 -0.049 0.000 0.306 158 V C -1.175 174.928 176.094 0.015 0.000 1.112 158 V CA -0.456 61.862 62.300 0.031 0.000 0.917 158 V CB 2.351 34.214 31.823 0.067 0.000 1.018 158 V HN 1.062 nan 8.190 nan 0.000 0.426 159 N N 6.666 125.391 118.700 0.042 0.000 2.419 159 N HA 0.635 5.345 4.740 -0.049 0.000 0.264 159 N C -1.036 174.505 175.510 0.052 0.000 1.031 159 N CA -0.047 53.016 53.050 0.021 0.000 0.951 159 N CB 1.588 40.111 38.487 0.060 0.000 1.101 159 N HN 0.567 nan 8.380 nan 0.000 0.488 160 L N 3.133 124.330 121.223 -0.043 0.000 2.431 160 L HA 0.518 4.829 4.340 -0.049 0.000 0.266 160 L C -2.405 174.394 176.870 -0.119 0.000 0.978 160 L CA -1.942 52.828 54.840 -0.116 0.000 0.822 160 L CB 3.213 45.290 42.059 0.031 0.000 1.310 160 L HN 0.252 nan 8.230 nan 0.000 0.409 161 P HA 0.247 nan 4.420 nan 0.000 0.280 161 P C -0.357 176.911 177.300 -0.054 0.000 1.244 161 P CA -0.254 62.758 63.100 -0.146 0.000 0.784 161 P CB 1.155 32.712 31.700 -0.237 0.000 0.913 162 I N 2.238 122.815 120.570 0.011 0.000 2.813 162 I HA 0.034 4.174 4.170 -0.049 0.000 0.287 162 I C 0.752 176.794 176.117 -0.126 0.000 1.196 162 I CA 0.199 61.459 61.300 -0.066 0.000 1.421 162 I CB 0.446 38.340 38.000 -0.176 0.000 1.365 162 I HN 0.078 nan 8.210 nan 0.000 0.591 163 V N 5.065 124.867 119.914 -0.186 0.000 2.769 163 V HA 0.198 4.288 4.120 -0.049 0.000 0.312 163 V C -0.287 175.669 176.094 -0.230 0.000 1.058 163 V CA -0.884 61.249 62.300 -0.279 0.000 0.952 163 V CB 1.911 33.390 31.823 -0.573 0.000 1.019 163 V HN 0.653 nan 8.190 nan 0.000 0.445 164 E N 2.042 122.124 120.200 -0.196 0.000 2.465 164 E HA 0.025 4.346 4.350 -0.049 0.000 0.260 164 E C 1.047 177.575 176.600 -0.120 0.000 0.980 164 E CA 0.199 56.520 56.400 -0.132 0.000 0.927 164 E CB 0.223 29.866 29.700 -0.095 0.000 0.934 164 E HN 0.519 nan 8.360 nan 0.000 0.459 165 R N 4.640 125.100 120.500 -0.067 0.000 2.113 165 R HA -0.172 4.139 4.340 -0.049 0.000 0.244 165 R C -0.872 175.430 176.300 0.004 0.000 1.142 165 R CA 1.853 57.944 56.100 -0.015 0.000 0.953 165 R CB -0.848 29.462 30.300 0.016 0.000 0.860 165 R HN 0.474 nan 8.270 nan 0.000 0.438 166 P HA -0.074 nan 4.420 nan 0.000 0.217 166 P C 1.222 178.531 177.300 0.014 0.000 1.151 166 P CA 0.905 64.015 63.100 0.016 0.000 0.828 166 P CB 0.059 31.764 31.700 0.009 0.000 0.788 167 V N -0.427 119.466 119.914 -0.035 0.000 2.343 167 V HA -0.295 3.795 4.120 -0.049 0.000 0.247 167 V C 2.532 178.601 176.094 -0.041 0.000 1.051 167 V CA 1.952 64.220 62.300 -0.055 0.000 1.036 167 V CB -1.575 30.148 31.823 -0.167 0.000 0.654 167 V HN 0.206 nan 8.190 nan 0.000 0.451 168 c N -0.172 118.375 118.600 -0.088 0.000 2.413 168 c HA -0.206 4.335 4.570 -0.049 0.000 0.277 168 c C 2.794 177.048 174.090 0.273 0.000 1.228 168 c CA 1.346 57.702 56.329 0.046 0.000 1.731 168 c CB -0.974 41.535 42.510 -0.002 0.000 2.042 168 c HN 0.542 nan 8.230 nan 0.000 0.468 169 K N 0.583 121.097 120.400 0.189 0.000 2.026 169 K HA -0.139 4.151 4.320 -0.049 0.000 0.208 169 K C 1.406 178.097 176.600 0.151 0.000 1.048 169 K CA 1.740 58.131 56.287 0.174 0.000 0.929 169 K CB -0.288 32.281 32.500 0.115 0.000 0.713 169 K HN 0.407 nan 8.250 nan 0.000 0.439 170 D N -0.116 120.358 120.400 0.123 0.000 2.378 170 D HA -0.085 4.525 4.640 -0.049 0.000 0.222 170 D C 1.541 177.932 176.300 0.153 0.000 0.980 170 D CA 0.888 54.957 54.000 0.114 0.000 0.907 170 D CB 0.012 40.865 40.800 0.088 0.000 0.899 170 D HN 0.209 nan 8.370 nan 0.000 0.527 171 S N -1.827 114.006 115.700 0.222 0.000 2.548 171 S HA 0.075 4.516 4.470 -0.049 0.000 0.215 171 S C 0.897 175.636 174.600 0.232 0.000 0.976 171 S CA -0.118 58.245 58.200 0.271 0.000 0.908 171 S CB 0.538 64.014 63.200 0.460 0.000 0.781 171 S HN 0.084 nan 8.310 nan 0.000 0.519 172 T N -0.017 114.661 114.554 0.206 0.000 2.843 172 T HA 0.489 4.809 4.350 -0.049 0.000 0.302 172 T C -0.076 174.681 174.700 0.095 0.000 1.232 172 T CA -0.818 61.380 62.100 0.162 0.000 1.009 172 T CB 1.626 70.617 68.868 0.205 0.000 1.254 172 T HN 0.129 nan 8.240 nan 0.000 0.504 173 R N 1.167 121.698 120.500 0.051 0.000 2.280 173 R HA 0.297 4.607 4.340 -0.049 0.000 0.195 173 R C 0.701 176.979 176.300 -0.037 0.000 0.935 173 R CA 0.015 56.120 56.100 0.008 0.000 1.033 173 R CB 0.095 30.393 30.300 -0.004 0.000 0.964 173 R HN 0.505 nan 8.270 nan 0.000 0.489 174 I N 2.299 122.827 120.570 -0.070 0.000 2.648 174 I HA -0.015 4.126 4.170 -0.049 0.000 0.284 174 I C 0.801 176.851 176.117 -0.111 0.000 1.153 174 I CA 0.084 61.268 61.300 -0.193 0.000 1.426 174 I CB 0.222 37.933 38.000 -0.481 0.000 1.381 174 I HN 0.057 nan 8.210 nan 0.000 0.571 175 R N 7.185 127.605 120.500 -0.132 0.000 2.351 175 R HA 0.292 4.602 4.340 -0.049 0.000 0.318 175 R C -0.170 176.114 176.300 -0.027 0.000 1.055 175 R CA -0.268 55.794 56.100 -0.063 0.000 0.968 175 R CB 0.271 30.525 30.300 -0.076 0.000 0.974 175 R HN 0.706 nan 8.270 nan 0.000 0.439 176 I N 1.671 122.281 120.570 0.067 0.000 2.664 176 I HA 0.523 4.664 4.170 -0.049 0.000 0.308 176 I C -0.252 175.941 176.117 0.127 0.000 0.984 176 I CA -0.558 60.839 61.300 0.161 0.000 1.213 176 I CB 2.029 40.204 38.000 0.292 0.000 1.379 176 I HN 0.662 nan 8.210 nan 0.000 0.501 177 T N -0.232 114.413 114.554 0.151 0.000 2.888 177 T HA 0.359 4.680 4.350 -0.049 0.000 0.288 177 T C 0.345 175.123 174.700 0.129 0.000 1.063 177 T CA -0.636 61.525 62.100 0.101 0.000 1.010 177 T CB 1.542 70.444 68.868 0.057 0.000 1.214 177 T HN 0.619 nan 8.240 nan 0.000 0.533 178 D N 0.532 120.983 120.400 0.084 0.000 2.350 178 D HA -0.029 4.582 4.640 -0.049 0.000 0.216 178 D C 0.864 177.219 176.300 0.093 0.000 0.968 178 D CA 0.543 54.595 54.000 0.087 0.000 0.894 178 D CB -0.116 40.699 40.800 0.026 0.000 0.909 178 D HN 0.447 nan 8.370 nan 0.000 0.520 179 N N 0.227 118.982 118.700 0.092 0.000 2.362 179 N HA 0.079 4.789 4.740 -0.049 0.000 0.204 179 N C 0.189 175.844 175.510 0.241 0.000 1.166 179 N CA 0.257 53.373 53.050 0.110 0.000 0.831 179 N CB 0.425 38.929 38.487 0.028 0.000 1.008 179 N HN 0.304 nan 8.380 nan 0.000 0.472 180 M N -0.078 119.697 119.600 0.292 0.000 2.531 180 M HA 0.490 4.940 4.480 -0.049 0.000 0.286 180 M C -1.147 175.341 176.300 0.314 0.000 1.232 180 M CA -1.089 54.377 55.300 0.277 0.000 0.877 180 M CB 2.495 35.291 32.600 0.327 0.000 1.726 180 M HN -0.063 nan 8.290 nan 0.000 0.463 181 F N -0.177 119.809 119.950 0.061 0.000 2.629 181 F HA 0.936 5.433 4.527 -0.050 0.000 0.316 181 F C -0.920 174.697 175.800 -0.305 0.000 1.081 181 F CA -1.434 56.496 58.000 -0.117 0.000 0.954 181 F CB 0.943 39.797 39.000 -0.244 0.000 1.337 181 F HN 0.872 nan 8.300 nan 0.000 0.474 182 c N 1.602 120.019 118.600 -0.305 0.000 2.614 182 c HA 1.012 5.552 4.570 -0.049 0.000 0.320 182 c C -0.498 173.434 174.090 -0.263 0.000 1.200 182 c CA -0.115 55.790 56.329 -0.707 0.000 1.700 182 c CB 0.630 42.279 42.510 -1.436 0.000 2.275 182 c HN 1.456 nan 8.230 nan 0.000 0.492 183 A N 1.943 124.684 122.820 -0.132 0.000 2.422 183 A HA 0.747 5.037 4.320 -0.049 0.000 0.302 183 A C -1.461 176.212 177.584 0.149 0.000 1.041 183 A CA -0.445 51.595 52.037 0.005 0.000 0.708 183 A CB 0.675 19.690 19.000 0.024 0.000 1.257 183 A HN 0.896 nan 8.150 nan 0.000 0.414 184 Y N 1.287 121.708 120.300 0.202 0.000 2.301 184 Y HA 0.246 4.765 4.550 -0.050 0.000 0.328 184 Y C 1.598 177.641 175.900 0.239 0.000 1.242 184 Y CA 0.066 58.277 58.100 0.186 0.000 1.323 184 Y CB 1.202 39.721 38.460 0.098 0.000 1.266 184 Y HN 0.744 nan 8.280 nan 0.000 0.527 185 K N 1.299 121.946 120.400 0.411 0.000 2.365 185 K HA -0.073 4.217 4.320 -0.049 0.000 0.199 185 K C -0.020 176.693 176.600 0.189 0.000 1.045 185 K CA 0.420 56.902 56.287 0.324 0.000 0.962 185 K CB -0.214 32.440 32.500 0.257 0.000 0.759 185 K HN 0.633 nan 8.250 nan 0.000 0.469 186 K N 1.255 121.467 120.400 -0.314 0.000 2.675 186 K HA -0.287 4.003 4.320 -0.049 0.000 0.459 186 K C 0.222 176.581 176.600 -0.401 0.000 2.260 186 K CA 1.271 57.261 56.287 -0.494 0.000 1.686 186 K CB -0.237 31.703 32.500 -0.933 0.000 0.853 186 K HN 0.392 nan 8.250 nan 0.000 0.379 187 R N -0.266 120.140 120.500 -0.156 0.000 3.145 187 R HA 0.820 5.130 4.340 -0.049 0.000 0.253 187 R C -0.420 176.006 176.300 0.210 0.000 1.289 187 R CA -0.926 55.243 56.100 0.115 0.000 1.030 187 R CB 1.351 31.682 30.300 0.053 0.000 1.387 187 R HN 1.147 nan 8.270 nan 0.000 0.466 188 G N 0.222 109.127 108.800 0.174 0.000 2.379 188 G HA2 0.294 4.224 3.960 -0.049 0.000 0.609 188 G HA3 0.294 4.224 3.960 -0.049 0.000 0.609 188 G C -2.059 172.933 174.900 0.153 0.000 1.484 188 G CA -0.111 45.082 45.100 0.156 0.000 0.921 188 G HN 0.812 nan 8.290 nan 0.000 0.658 189 D N -0.624 119.852 120.400 0.126 0.000 2.742 189 D HA 0.722 5.332 4.640 -0.049 0.000 0.262 189 D C 0.352 176.728 176.300 0.127 0.000 1.240 189 D CA 0.648 54.730 54.000 0.136 0.000 0.752 189 D CB 1.338 42.197 40.800 0.097 0.000 1.290 189 D HN 1.371 nan 8.370 nan 0.000 0.420 190 A N 0.192 123.101 122.820 0.148 0.000 2.327 190 A HA 0.641 4.931 4.320 -0.049 0.000 0.255 190 A C 0.249 177.881 177.584 0.079 0.000 1.099 190 A CA 0.019 52.126 52.037 0.116 0.000 0.801 190 A CB 0.399 19.469 19.000 0.117 0.000 1.062 190 A HN 0.713 nan 8.150 nan 0.000 0.496 191 c N -0.961 117.687 118.600 0.080 0.000 3.292 191 c HA 0.579 5.120 4.570 -0.049 0.000 0.369 191 c C -0.175 173.968 174.090 0.089 0.000 1.664 191 c CA -0.264 56.110 56.329 0.074 0.000 1.204 191 c CB 0.884 43.435 42.510 0.068 0.000 1.978 191 c HN 1.129 nan 8.230 nan 0.000 0.435 192 E N 0.492 120.744 120.200 0.087 0.000 2.529 192 E HA 0.373 4.693 4.350 -0.049 0.000 0.259 192 E C 0.919 177.586 176.600 0.112 0.000 0.966 192 E CA 1.397 57.856 56.400 0.099 0.000 0.937 192 E CB 0.006 29.755 29.700 0.081 0.000 0.923 192 E HN 1.727 nan 8.360 nan 0.000 0.468 193 G N 4.139 113.019 108.800 0.132 0.000 2.213 193 G HA2 -0.255 3.675 3.960 -0.049 0.000 0.236 193 G HA3 -0.255 3.675 3.960 -0.049 0.000 0.236 193 G C 0.629 175.632 174.900 0.170 0.000 0.991 193 G CA 0.257 45.445 45.100 0.147 0.000 0.629 193 G HN 0.659 nan 8.290 nan 0.000 0.517 194 D N 0.957 121.448 120.400 0.152 0.000 2.333 194 D HA 0.170 4.780 4.640 -0.049 0.000 0.208 194 D C 1.477 177.873 176.300 0.160 0.000 0.984 194 D CA 0.805 54.894 54.000 0.147 0.000 0.873 194 D CB -0.031 40.842 40.800 0.120 0.000 0.935 194 D HN 0.376 nan 8.370 nan 0.000 0.521 195 S N -0.276 115.532 115.700 0.178 0.000 2.711 195 S HA 0.161 4.602 4.470 -0.049 0.000 0.320 195 S C 1.582 176.242 174.600 0.101 0.000 1.240 195 S CA 0.962 59.281 58.200 0.198 0.000 1.034 195 S CB 0.431 63.799 63.200 0.280 0.000 0.741 195 S HN 0.500 nan 8.310 nan 0.000 0.496 196 G N 2.127 110.975 108.800 0.081 0.000 2.189 196 G HA2 -0.217 3.713 3.960 -0.049 0.000 0.267 196 G HA3 -0.217 3.713 3.960 -0.049 0.000 0.267 196 G C 0.435 175.427 174.900 0.155 0.000 0.975 196 G CA 0.166 45.311 45.100 0.076 0.000 0.644 196 G HN 1.174 nan 8.290 nan 0.000 0.537 197 G N 0.327 109.234 108.800 0.178 0.000 2.599 197 G HA2 0.608 4.539 3.960 -0.049 0.000 0.264 197 G HA3 0.608 4.539 3.960 -0.049 0.000 0.264 197 G C -2.098 172.949 174.900 0.246 0.000 1.200 197 G CA -0.379 44.840 45.100 0.200 0.000 0.896 197 G HN 0.320 nan 8.290 nan 0.000 0.536 198 P HA 0.274 nan 4.420 nan 0.000 0.290 198 P C -1.334 176.147 177.300 0.301 0.000 1.276 198 P CA -0.568 62.695 63.100 0.272 0.000 0.808 198 P CB 1.418 33.264 31.700 0.242 0.000 0.966 199 F N 5.584 125.646 119.950 0.188 0.000 2.371 199 F HA 0.375 4.873 4.527 -0.049 0.000 0.363 199 F C -0.317 175.558 175.800 0.125 0.000 1.122 199 F CA -0.348 57.714 58.000 0.103 0.000 1.129 199 F CB 0.588 39.568 39.000 -0.032 0.000 1.173 199 F HN 0.177 nan 8.300 nan 0.000 0.489 200 V N 4.471 124.353 119.914 -0.052 0.000 2.960 200 V HA 0.730 4.820 4.120 -0.049 0.000 0.315 200 V C -0.714 175.443 176.094 0.106 0.000 1.087 200 V CA -1.043 61.327 62.300 0.117 0.000 0.982 200 V CB 2.128 34.038 31.823 0.146 0.000 1.039 200 V HN 0.809 nan 8.190 nan 0.000 0.437 201 M N 2.112 121.855 119.600 0.237 0.000 2.501 201 M HA 0.531 4.982 4.480 -0.049 0.000 0.293 201 M C -0.904 175.375 176.300 -0.035 0.000 1.192 201 M CA -0.564 54.805 55.300 0.116 0.000 0.886 201 M CB 2.785 35.424 32.600 0.066 0.000 1.710 201 M HN 0.765 nan 8.290 nan 0.000 0.457 202 K N 1.366 121.481 120.400 -0.475 0.000 2.263 202 K HA 0.325 4.616 4.320 -0.049 0.000 0.282 202 K C 0.342 176.711 176.600 -0.386 0.000 1.089 202 K CA -0.138 55.632 56.287 -0.862 0.000 0.907 202 K CB 1.237 32.835 32.500 -1.502 0.000 1.148 202 K HN 0.752 nan 8.250 nan 0.000 0.470 203 S N 4.042 119.633 115.700 -0.181 0.000 2.159 203 S HA -0.188 4.252 4.470 -0.049 0.000 0.163 203 S C 0.871 175.384 174.600 -0.145 0.000 1.394 203 S CA 1.384 59.516 58.200 -0.114 0.000 2.434 203 S CB -0.384 62.797 63.200 -0.033 0.000 0.341 203 S HN 1.021 nan 8.310 nan 0.000 0.348 204 N N 1.024 119.717 118.700 -0.011 0.000 2.178 204 N HA -0.368 4.342 4.740 -0.049 0.000 0.229 204 N C -0.300 175.209 175.510 -0.002 0.000 1.390 204 N CA 1.077 54.135 53.050 0.013 0.000 0.820 204 N CB -1.493 37.030 38.487 0.060 0.000 1.303 204 N HN 0.653 nan 8.380 nan 0.000 0.628 205 N N -0.918 117.755 118.700 -0.045 0.000 2.776 205 N HA -0.148 4.563 4.740 -0.049 0.000 0.249 205 N C -0.822 174.622 175.510 -0.110 0.000 1.111 205 N CA 1.054 54.044 53.050 -0.099 0.000 0.711 205 N CB -0.844 37.607 38.487 -0.060 0.000 1.065 205 N HN 0.616 nan 8.380 nan 0.000 0.556 206 R N -0.771 119.689 120.500 -0.066 0.000 2.589 206 R HA 0.349 4.659 4.340 -0.049 0.000 0.293 206 R C -0.480 175.743 176.300 -0.129 0.000 0.963 206 R CA -0.514 55.550 56.100 -0.060 0.000 0.905 206 R CB 0.850 31.122 30.300 -0.045 0.000 1.144 206 R HN 0.034 nan 8.270 nan 0.000 0.459 207 W N 2.595 123.795 121.300 -0.167 0.000 2.322 207 W HA 0.256 4.890 4.660 -0.043 0.000 0.307 207 W C -0.452 175.759 176.519 -0.512 0.000 1.220 207 W CA 0.034 57.235 57.345 -0.241 0.000 1.210 207 W CB 0.504 29.772 29.460 -0.321 0.000 1.223 207 W HN 0.418 nan 8.180 nan 0.000 0.511 208 Y N 1.419 121.710 120.300 -0.016 0.000 2.409 208 Y HA 0.211 4.732 4.550 -0.048 0.000 0.339 208 Y C 0.302 176.188 175.900 -0.024 0.000 1.033 208 Y CA -1.203 56.868 58.100 -0.048 0.000 1.094 208 Y CB 1.654 40.102 38.460 -0.021 0.000 1.210 208 Y HN 0.298 nan 8.280 nan 0.000 0.456 209 Q N 3.545 123.398 119.800 0.088 0.000 2.406 209 Q HA 0.184 4.495 4.340 -0.049 0.000 0.242 209 Q C 0.039 176.189 176.000 0.250 0.000 1.036 209 Q CA -0.428 55.455 55.803 0.134 0.000 0.904 209 Q CB 0.566 29.346 28.738 0.069 0.000 1.244 209 Q HN 0.762 nan 8.270 nan 0.000 0.478 210 M N 1.804 121.591 119.600 0.311 0.000 2.435 210 M HA 0.259 4.709 4.480 -0.049 0.000 0.265 210 M C 0.769 177.298 176.300 0.381 0.000 1.104 210 M CA 0.523 55.979 55.300 0.259 0.000 1.140 210 M CB -0.072 32.594 32.600 0.110 0.000 1.372 210 M HN 0.544 nan 8.290 nan 0.000 0.456 211 G N 0.344 109.440 108.800 0.495 0.000 2.694 211 G HA2 0.729 4.659 3.960 -0.049 0.000 0.290 211 G HA3 0.729 4.659 3.960 -0.049 0.000 0.290 211 G C -1.483 173.658 174.900 0.401 0.000 1.386 211 G CA -0.598 44.774 45.100 0.455 0.000 0.872 211 G HN 0.133 nan 8.290 nan 0.000 0.475 212 I N 0.384 121.155 120.570 0.336 0.000 2.498 212 I HA 0.273 4.413 4.170 -0.049 0.000 0.290 212 I C 0.047 176.323 176.117 0.264 0.000 1.032 212 I CA -1.050 60.432 61.300 0.303 0.000 1.073 212 I CB 2.416 40.550 38.000 0.224 0.000 1.251 212 I HN 0.159 nan 8.210 nan 0.000 0.426 213 V N 4.865 124.933 119.914 0.256 0.000 2.475 213 V HA -0.038 4.053 4.120 -0.049 0.000 0.292 213 V C 0.868 176.992 176.094 0.050 0.000 1.003 213 V CA 0.826 63.133 62.300 0.012 0.000 1.120 213 V CB 0.573 32.468 31.823 0.121 0.000 0.937 213 V HN 0.993 nan 8.190 nan 0.000 0.476 214 S N 5.161 120.792 115.700 -0.115 0.000 3.148 214 S HA 0.314 4.755 4.470 -0.049 0.000 0.246 214 S C -0.095 174.590 174.600 0.142 0.000 1.041 214 S CA -0.060 58.242 58.200 0.169 0.000 0.813 214 S CB 0.594 63.899 63.200 0.176 0.000 0.813 214 S HN 0.877 nan 8.310 nan 0.000 0.546 215 W N 0.136 121.354 121.300 -0.136 0.000 3.146 215 W HA 0.661 5.291 4.660 -0.050 0.000 0.319 215 W C -0.740 175.760 176.519 -0.031 0.000 1.258 215 W CA -0.760 56.507 57.345 -0.130 0.000 1.189 215 W CB 0.412 29.772 29.460 -0.167 0.000 1.412 215 W HN 0.432 nan 8.180 nan 0.000 0.567 216 G N 0.719 109.649 108.800 0.216 0.000 2.698 216 G HA2 0.538 4.468 3.960 -0.049 0.000 0.293 216 G HA3 0.538 4.468 3.960 -0.049 0.000 0.293 216 G C -1.821 173.223 174.900 0.239 0.000 1.437 216 G CA -0.819 44.376 45.100 0.157 0.000 0.852 216 G HN 0.483 nan 8.290 nan 0.000 0.499 220 c N 0.697 119.322 118.600 0.041 0.000 2.887 220 c HA 0.764 5.304 4.570 -0.049 0.000 0.240 220 c C 0.239 174.348 174.090 0.031 0.000 1.872 220 c CA -0.503 55.851 56.329 0.041 0.000 1.626 220 c CB -1.541 40.997 42.510 0.048 0.000 3.115 220 c HN 0.556 nan 8.230 nan 0.000 0.488 221 R N 0.660 121.150 120.500 -0.016 0.000 3.513 221 R HA 0.104 4.414 4.340 -0.049 0.000 0.243 221 R C -1.967 174.290 176.300 -0.071 0.000 1.033 221 R CA -0.561 55.524 56.100 -0.025 0.000 1.083 221 R CB 0.699 30.993 30.300 -0.009 0.000 1.246 221 R HN 0.282 nan 8.270 nan 0.000 0.526 222 D N 1.034 121.402 120.400 -0.053 0.000 2.525 222 D HA 0.086 4.697 4.640 -0.049 0.000 0.235 222 D C 1.405 177.646 176.300 -0.099 0.000 1.137 222 D CA 2.182 56.141 54.000 -0.068 0.000 0.868 222 D CB 0.815 41.601 40.800 -0.022 0.000 1.180 222 D HN 0.817 nan 8.370 nan 0.000 0.465 223 G N 1.412 110.113 108.800 -0.164 0.000 2.184 223 G HA2 -0.323 3.607 3.960 -0.049 0.000 0.264 223 G HA3 -0.323 3.607 3.960 -0.049 0.000 0.264 223 G C 0.502 175.262 174.900 -0.233 0.000 0.975 223 G CA 0.750 45.773 45.100 -0.129 0.000 0.642 223 G HN 0.483 nan 8.290 nan 0.000 0.536 224 K N -0.659 119.506 120.400 -0.391 0.000 2.208 224 K HA 0.801 5.092 4.320 -0.049 0.000 0.247 224 K C -0.719 175.490 176.600 -0.653 0.000 0.953 224 K CA -0.678 55.438 56.287 -0.285 0.000 0.837 224 K CB 1.001 33.460 32.500 -0.069 0.000 1.131 224 K HN 0.193 nan 8.250 nan 0.000 0.431 225 Y N -0.892 119.443 120.300 0.059 0.000 2.553 225 Y HA 0.485 5.005 4.550 -0.050 0.000 0.347 225 Y C 0.645 176.454 175.900 -0.152 0.000 1.019 225 Y CA -1.291 56.760 58.100 -0.082 0.000 1.032 225 Y CB 2.114 40.428 38.460 -0.243 0.000 1.284 225 Y HN 0.669 nan 8.280 nan 0.000 0.466 226 G N 1.109 109.903 108.800 -0.009 0.000 2.483 226 G HA2 0.418 4.348 3.960 -0.049 0.000 0.248 226 G HA3 0.418 4.348 3.960 -0.049 0.000 0.248 226 G C -1.462 173.126 174.900 -0.519 0.000 1.248 226 G CA -0.074 44.931 45.100 -0.159 0.000 0.838 226 G HN 0.335 nan 8.290 nan 0.000 0.566 227 F N 0.220 119.622 119.950 -0.913 0.000 2.482 227 F HA 0.511 5.008 4.527 -0.050 0.000 0.331 227 F C -0.560 174.590 175.800 -1.083 0.000 1.115 227 F CA -0.506 56.880 58.000 -1.024 0.000 0.955 227 F CB 2.162 40.106 39.000 -1.759 0.000 1.136 227 F HN 0.326 nan 8.300 nan 0.000 0.452 228 Y N 0.434 120.334 120.300 -0.667 0.000 2.409 228 Y HA 0.373 4.892 4.550 -0.051 0.000 0.343 228 Y C 0.289 175.925 175.900 -0.440 0.000 0.973 228 Y CA -1.331 56.371 58.100 -0.663 0.000 1.064 228 Y CB 1.741 39.424 38.460 -1.295 0.000 1.207 228 Y HN 0.428 nan 8.280 nan 0.000 0.452 229 T N 3.282 117.843 114.554 0.010 0.000 2.829 229 T HA -0.083 4.237 4.350 -0.049 0.000 0.293 229 T C -0.087 174.757 174.700 0.240 0.000 0.970 229 T CA 0.104 62.288 62.100 0.139 0.000 1.168 229 T CB -0.338 68.633 68.868 0.171 0.000 0.911 229 T HN 0.440 nan 8.240 nan 0.000 0.535 230 H N 4.623 123.818 119.070 0.209 0.000 3.160 230 H HA 0.130 4.657 4.556 -0.049 0.000 0.257 230 H C 0.988 176.468 175.328 0.253 0.000 1.140 230 H CA -0.650 55.598 56.048 0.333 0.000 1.492 230 H CB -0.098 29.845 29.762 0.300 0.000 1.529 230 H HN 0.391 nan 8.280 nan 0.000 0.490 231 V N 6.170 126.376 119.914 0.486 0.000 2.295 231 V HA -0.275 3.815 4.120 -0.049 0.000 0.246 231 V C 2.231 178.548 176.094 0.370 0.000 1.049 231 V CA 1.859 64.383 62.300 0.374 0.000 1.024 231 V CB -0.908 31.111 31.823 0.326 0.000 0.648 231 V HN 0.642 nan 8.190 nan 0.000 0.447 232 F N 1.428 121.602 119.950 0.374 0.000 2.161 232 F HA -0.161 4.336 4.527 -0.050 0.000 0.300 232 F C 2.538 178.418 175.800 0.133 0.000 1.089 232 F CA 1.600 59.745 58.000 0.243 0.000 1.282 232 F CB -0.299 38.846 39.000 0.242 0.000 1.010 232 F HN -0.030 nan 8.300 nan 0.000 0.485 233 R N 0.339 120.763 120.500 -0.126 0.000 2.189 233 R HA -0.032 4.278 4.340 -0.049 0.000 0.223 233 R C 1.497 177.669 176.300 -0.214 0.000 1.092 233 R CA 1.073 56.945 56.100 -0.379 0.000 0.989 233 R CB -0.540 29.500 30.300 -0.432 0.000 0.876 233 R HN 0.389 nan 8.270 nan 0.000 0.457 234 L N 0.178 121.377 121.223 -0.040 0.000 2.910 234 L HA 0.173 4.483 4.340 -0.049 0.000 0.252 234 L C 1.946 178.909 176.870 0.155 0.000 1.195 234 L CA -0.195 54.710 54.840 0.108 0.000 1.003 234 L CB 0.135 42.300 42.059 0.178 0.000 1.328 234 L HN -0.171 nan 8.230 nan 0.000 0.540 235 K N 1.634 122.012 120.400 -0.036 0.000 2.147 235 K HA -0.185 4.106 4.320 -0.049 0.000 0.205 235 K C 2.332 178.930 176.600 -0.003 0.000 1.049 235 K CA 1.631 57.914 56.287 -0.008 0.000 0.936 235 K CB 0.121 32.566 32.500 -0.092 0.000 0.722 235 K HN 0.384 nan 8.250 nan 0.000 0.446 236 K N 0.206 120.590 120.400 -0.027 0.000 2.026 236 K HA -0.194 4.096 4.320 -0.049 0.000 0.208 236 K C 1.735 178.352 176.600 0.028 0.000 1.048 236 K CA 1.623 57.904 56.287 -0.011 0.000 0.929 236 K CB -1.430 31.063 32.500 -0.013 0.000 0.713 236 K HN 0.451 nan 8.250 nan 0.000 0.439 237 W N 0.972 122.242 121.300 -0.050 0.000 2.338 237 W HA -0.139 4.491 4.660 -0.051 0.000 0.304 237 W C 1.720 178.188 176.519 -0.085 0.000 1.212 237 W CA 1.873 59.176 57.345 -0.070 0.000 1.264 237 W CB -0.085 29.340 29.460 -0.058 0.000 1.142 237 W HN 0.257 nan 8.180 nan 0.000 0.512 238 I N 0.207 120.752 120.570 -0.042 0.000 2.127 238 I HA -0.355 3.785 4.170 -0.049 0.000 0.241 238 I C 2.524 178.386 176.117 -0.425 0.000 1.075 238 I CA 1.883 63.011 61.300 -0.286 0.000 1.334 238 I CB -0.895 37.093 38.000 -0.021 0.000 1.040 238 I HN 0.060 nan 8.210 nan 0.000 0.405 239 Q N 1.344 120.991 119.800 -0.254 0.000 2.084 239 Q HA -0.234 4.076 4.340 -0.049 0.000 0.202 239 Q C 2.061 177.873 176.000 -0.313 0.000 0.978 239 Q CA 1.829 57.482 55.803 -0.251 0.000 0.844 239 Q CB -0.264 28.393 28.738 -0.136 0.000 0.898 239 Q HN 0.315 nan 8.270 nan 0.000 0.426 240 K N -0.955 119.266 120.400 -0.298 0.000 2.009 240 K HA -0.131 4.159 4.320 -0.049 0.000 0.210 240 K C 1.852 178.207 176.600 -0.408 0.000 1.049 240 K CA 1.661 57.771 56.287 -0.295 0.000 0.929 240 K CB -0.271 32.095 32.500 -0.224 0.000 0.714 240 K HN 0.128 nan 8.250 nan 0.000 0.440 241 V N 1.115 120.640 119.914 -0.647 0.000 2.490 241 V HA -0.224 3.866 4.120 -0.049 0.000 0.250 241 V C 2.174 177.904 176.094 -0.607 0.000 1.061 241 V CA 1.646 63.550 62.300 -0.661 0.000 1.064 241 V CB -0.277 30.844 31.823 -1.170 0.000 0.670 241 V HN 0.349 nan 8.190 nan 0.000 0.461 242 I N -0.592 119.539 120.570 -0.732 0.000 2.480 242 I HA -0.120 4.020 4.170 -0.049 0.000 0.251 242 I C 2.195 178.088 176.117 -0.372 0.000 1.124 242 I CA 1.060 61.864 61.300 -0.826 0.000 1.444 242 I CB -0.228 37.217 38.000 -0.926 0.000 1.098 242 I HN 0.309 nan 8.210 nan 0.000 0.428 243 D N 0.328 120.544 120.400 -0.306 0.000 2.097 243 D HA -0.266 4.344 4.640 -0.049 0.000 0.195 243 D C 1.958 178.144 176.300 -0.190 0.000 0.989 243 D CA 1.376 55.259 54.000 -0.195 0.000 0.827 243 D CB -0.282 40.412 40.800 -0.177 0.000 0.966 243 D HN 0.461 nan 8.370 nan 0.000 0.456 244 Q N -0.197 119.431 119.800 -0.287 0.000 2.046 244 Q HA -0.117 4.193 4.340 -0.049 0.000 0.200 244 Q C 1.449 177.178 176.000 -0.452 0.000 0.975 244 Q CA 1.241 56.777 55.803 -0.445 0.000 0.836 244 Q CB -0.154 28.157 28.738 -0.712 0.000 0.896 244 Q HN 0.216 nan 8.270 nan 0.000 0.428 245 F N 0.035 119.940 119.950 -0.075 0.000 2.727 245 F HA 0.417 4.915 4.527 -0.049 0.000 0.302 245 F C 0.986 176.916 175.800 0.216 0.000 1.097 245 F CA 0.421 58.479 58.000 0.096 0.000 1.330 245 F CB 1.025 40.120 39.000 0.158 0.000 1.084 245 F HN 0.319 nan 8.300 nan 0.000 0.578 246 G N 0.000 108.968 108.800 0.280 0.000 5.446 246 G HA2 0.000 3.930 3.960 -0.049 0.000 0.244 246 G HA3 0.000 3.930 3.960 -0.049 0.000 0.244 246 G CA 0.000 45.278 45.100 0.296 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925