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 2o8t_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR XXVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS AXAHHNDIAL LKIRXcAQPS DATA SEQUENCE RTIQTIALPS MYNDPQFGTS cEITGFGKEQ STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHT 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 0.000 176.055 176.117 -0.104 0.000 1.063 16 I CA 0.000 61.236 61.300 -0.106 0.000 1.566 16 I CB 0.000 37.910 38.000 -0.150 0.000 1.214 17 I N 4.624 125.156 120.570 -0.063 0.000 2.395 17 I HA 0.545 4.712 4.170 -0.006 0.000 0.289 17 I C 1.273 177.353 176.117 -0.061 0.000 1.023 17 I CA 0.857 62.128 61.300 -0.048 0.000 1.350 17 I CB 0.426 38.420 38.000 -0.010 0.000 1.409 17 I HN 0.898 nan 8.210 nan 0.000 0.507 18 G N 4.810 113.565 108.800 -0.075 0.000 2.539 18 G HA2 0.121 4.077 3.960 -0.006 0.000 0.256 18 G HA3 0.121 4.077 3.960 -0.006 0.000 0.256 18 G C 0.380 175.197 174.900 -0.138 0.000 1.233 18 G CA 0.134 45.184 45.100 -0.083 0.000 0.936 18 G HN 1.677 nan 8.290 nan 0.000 0.571 19 G N -0.786 107.944 108.800 -0.117 0.000 2.562 19 G HA2 0.369 4.326 3.960 -0.006 0.000 0.250 19 G HA3 0.369 4.326 3.960 -0.006 0.000 0.250 19 G C -0.048 174.740 174.900 -0.187 0.000 1.269 19 G CA 1.409 46.422 45.100 -0.144 0.000 0.919 19 G HN 2.497 nan 8.290 nan 0.000 0.574 20 E N -1.509 118.553 120.200 -0.231 0.000 2.413 20 E HA 0.679 5.025 4.350 -0.006 0.000 0.277 20 E C -1.095 175.318 176.600 -0.312 0.000 0.958 20 E CA -1.201 55.062 56.400 -0.229 0.000 0.779 20 E CB 1.271 30.916 29.700 -0.092 0.000 1.278 20 E HN 0.407 nan 8.360 nan 0.000 0.456 21 F N 0.522 120.433 119.950 -0.065 0.000 2.380 21 F HA 0.499 5.022 4.527 -0.006 0.000 0.325 21 F C 0.948 176.690 175.800 -0.095 0.000 1.136 21 F CA 0.453 58.404 58.000 -0.081 0.000 1.171 21 F CB 1.860 40.828 39.000 -0.053 0.000 1.230 21 F HN 0.471 nan 8.300 nan 0.000 0.554 22 T N -0.186 114.418 114.554 0.083 0.000 2.769 22 T HA 0.515 4.861 4.350 -0.006 0.000 0.306 22 T C -0.854 173.821 174.700 -0.042 0.000 1.400 22 T CA -0.633 61.456 62.100 -0.019 0.000 1.007 22 T CB 1.193 69.996 68.868 -0.107 0.000 1.392 22 T HN 0.760 nan 8.240 nan 0.000 0.500 23 T N 0.554 115.074 114.554 -0.057 0.000 2.949 23 T HA 0.525 4.872 4.350 -0.006 0.000 0.287 23 T C 1.260 175.905 174.700 -0.091 0.000 1.034 23 T CA -0.722 61.348 62.100 -0.051 0.000 1.018 23 T CB 1.076 69.930 68.868 -0.023 0.000 1.135 23 T HN 0.411 nan 8.240 nan 0.000 0.532 24 I N 1.173 121.707 120.570 -0.061 0.000 2.530 24 I HA -0.126 4.041 4.170 -0.006 0.000 0.257 24 I C 2.201 178.251 176.117 -0.111 0.000 1.179 24 I CA 1.301 62.556 61.300 -0.075 0.000 1.440 24 I CB -0.690 37.323 38.000 0.022 0.000 1.087 24 I HN 0.678 nan 8.210 nan 0.000 0.440 25 E N 0.272 120.426 120.200 -0.077 0.000 2.160 25 E HA -0.217 4.130 4.350 -0.006 0.000 0.195 25 E C 1.227 177.754 176.600 -0.122 0.000 0.991 25 E CA 1.095 57.451 56.400 -0.072 0.000 0.810 25 E CB -0.641 29.036 29.700 -0.037 0.000 0.742 25 E HN 0.609 nan 8.360 nan 0.000 0.466 26 N N 0.572 119.182 118.700 -0.150 0.000 2.398 26 N HA -0.031 4.706 4.740 -0.006 0.000 0.188 26 N C 0.110 175.430 175.510 -0.316 0.000 1.122 26 N CA 0.336 53.284 53.050 -0.170 0.000 0.866 26 N CB 0.537 38.954 38.487 -0.117 0.000 0.970 26 N HN 0.101 nan 8.380 nan 0.000 0.462 27 Q N -0.311 119.193 119.800 -0.495 0.000 3.693 27 Q HA 0.173 4.509 4.340 -0.006 0.000 0.226 27 Q C -2.342 173.100 176.000 -0.929 0.000 0.757 27 Q CA -0.819 54.410 55.803 -0.956 0.000 0.891 27 Q CB 1.018 29.410 28.738 -0.576 0.000 1.561 27 Q HN -0.051 nan 8.270 nan 0.000 0.390 28 P HA -0.115 nan 4.420 nan 0.000 0.226 28 P C 0.194 177.440 177.300 -0.090 0.000 1.146 28 P CA 0.864 63.787 63.100 -0.296 0.000 0.773 28 P CB -0.134 31.503 31.700 -0.105 0.000 0.772 29 W N -2.332 119.053 121.300 0.142 0.000 3.278 29 W HA 0.363 5.020 4.660 -0.006 0.000 0.308 29 W C 0.469 177.080 176.519 0.154 0.000 1.253 29 W CA -1.111 56.309 57.345 0.124 0.000 1.759 29 W CB -1.470 28.048 29.460 0.096 0.000 1.093 29 W HN -0.277 nan 8.180 nan 0.000 0.648 30 F N 3.115 122.994 119.950 -0.118 0.000 2.543 30 F HA 0.440 4.964 4.527 -0.005 0.000 0.375 30 F C 0.384 176.269 175.800 0.141 0.000 1.075 30 F CA -0.654 57.366 58.000 0.033 0.000 1.225 30 F CB 0.530 39.474 39.000 -0.094 0.000 1.099 30 F HN -0.009 nan 8.300 nan 0.000 0.561 31 A N 5.371 127.836 122.820 -0.591 0.000 2.330 31 A HA 0.805 5.121 4.320 -0.006 0.000 0.327 31 A C -0.979 176.344 177.584 -0.436 0.000 1.155 31 A CA -0.383 51.485 52.037 -0.282 0.000 0.803 31 A CB 0.784 19.716 19.000 -0.113 0.000 1.208 31 A HN 1.095 nan 8.150 nan 0.000 0.477 32 A N 2.920 125.816 122.820 0.127 0.000 2.249 32 A HA 0.679 4.995 4.320 -0.006 0.000 0.314 32 A C -0.446 177.339 177.584 0.335 0.000 1.290 32 A CA -0.313 51.975 52.037 0.418 0.000 0.893 32 A CB -0.062 19.426 19.000 0.812 0.000 1.165 32 A HN 0.725 nan 8.150 nan 0.000 0.530 33 I N 2.601 123.164 120.570 -0.011 0.000 2.377 33 I HA 0.448 4.615 4.170 -0.006 0.000 0.293 33 I C -0.898 175.081 176.117 -0.231 0.000 0.987 33 I CA -0.416 60.891 61.300 0.011 0.000 1.185 33 I CB 1.208 39.216 38.000 0.014 0.000 1.341 33 I HN 0.675 nan 8.210 nan 0.000 0.455 34 Y N 4.566 124.978 120.300 0.186 0.000 2.602 34 Y HA 0.694 5.240 4.550 -0.006 0.000 0.342 34 Y C 0.067 176.047 175.900 0.134 0.000 1.029 34 Y CA -0.879 57.313 58.100 0.153 0.000 1.080 34 Y CB 2.013 40.603 38.460 0.218 0.000 1.284 34 Y HN 0.473 nan 8.280 nan 0.000 0.485 39 T N 1.089 115.746 114.554 0.172 0.000 2.906 39 T HA 0.723 5.070 4.350 -0.006 0.000 0.295 39 T C -0.876 174.002 174.700 0.297 0.000 1.061 39 T CA -0.722 61.497 62.100 0.198 0.000 1.000 39 T CB 1.921 70.828 68.868 0.064 0.000 1.103 39 T HN 0.679 nan 8.240 nan 0.000 0.486 40 Y N 2.136 122.484 120.300 0.079 0.000 2.511 40 Y HA 0.403 4.949 4.550 -0.006 0.000 0.332 40 Y C 0.704 176.541 175.900 -0.105 0.000 1.177 40 Y CA 0.021 57.995 58.100 -0.211 0.000 1.422 40 Y CB 0.566 38.879 38.460 -0.246 0.000 1.271 40 Y HN 0.544 nan 8.280 nan 0.000 0.550 41 V N 3.199 122.681 119.914 -0.720 0.000 2.735 41 V HA 0.115 4.231 4.120 -0.006 0.000 0.234 41 V C 0.199 175.912 176.094 -0.637 0.000 1.121 41 V CA 0.536 62.550 62.300 -0.478 0.000 1.160 41 V CB 0.342 32.014 31.823 -0.253 0.000 0.908 41 V HN 0.836 nan 8.190 nan 0.000 0.495 42 c N -1.708 116.357 118.600 -0.891 0.000 3.284 42 c HA 0.691 5.258 4.570 -0.006 0.000 0.348 42 c C 0.441 174.327 174.090 -0.340 0.000 1.448 42 c CA -0.570 55.452 56.329 -0.511 0.000 1.223 42 c CB 0.915 43.168 42.510 -0.429 0.000 1.588 42 c HN 0.580 nan 8.230 nan 0.000 0.451 43 G N -0.462 108.338 108.800 -0.000 0.000 2.511 43 G HA2 0.768 4.725 3.960 -0.006 0.000 0.316 43 G HA3 0.768 4.725 3.960 -0.006 0.000 0.316 43 G C -0.309 174.511 174.900 -0.134 0.000 1.210 43 G CA 0.286 45.380 45.100 -0.010 0.000 0.969 43 G HN 1.429 nan 8.290 nan 0.000 0.492 44 G N -1.718 106.900 108.800 -0.303 0.000 2.600 44 G HA2 0.553 4.510 3.960 -0.006 0.000 0.293 44 G HA3 0.553 4.510 3.960 -0.006 0.000 0.293 44 G C -1.389 173.463 174.900 -0.080 0.000 1.408 44 G CA -0.320 44.714 45.100 -0.109 0.000 0.782 44 G HN 0.875 nan 8.290 nan 0.000 0.482 45 S N -0.703 115.032 115.700 0.058 0.000 2.571 45 S HA 0.475 4.941 4.470 -0.006 0.000 0.284 45 S C -0.963 173.726 174.600 0.147 0.000 1.128 45 S CA -0.477 57.832 58.200 0.182 0.000 0.970 45 S CB 1.744 65.076 63.200 0.220 0.000 1.039 45 S HN 0.732 nan 8.310 nan 0.000 0.485 46 L N 4.983 126.325 121.223 0.197 0.000 2.369 46 L HA 0.421 4.758 4.340 -0.006 0.000 0.279 46 L C 0.633 177.581 176.870 0.129 0.000 1.108 46 L CA 0.286 55.210 54.840 0.140 0.000 0.852 46 L CB -0.004 42.142 42.059 0.145 0.000 1.169 46 L HN 0.814 nan 8.230 nan 0.000 0.452 47 I N 1.014 121.647 120.570 0.106 0.000 4.057 47 I HA 0.375 4.542 4.170 -0.006 0.000 0.334 47 I C 0.221 176.387 176.117 0.083 0.000 1.308 47 I CA 0.156 61.498 61.300 0.071 0.000 1.125 47 I CB -0.014 38.019 38.000 0.056 0.000 1.034 47 I HN 0.595 nan 8.210 nan 0.000 0.401 48 S N -0.991 114.782 115.700 0.122 0.000 2.578 48 S HA 0.463 4.930 4.470 -0.006 0.000 0.272 48 S C -2.544 172.110 174.600 0.090 0.000 1.145 48 S CA -0.843 57.432 58.200 0.125 0.000 0.835 48 S CB 1.415 64.730 63.200 0.191 0.000 1.104 48 S HN -0.246 nan 8.310 nan 0.000 0.458 49 P HA -0.057 nan 4.420 nan 0.000 0.218 49 P C 0.728 177.959 177.300 -0.114 0.000 1.152 49 P CA 1.513 64.607 63.100 -0.009 0.000 0.857 49 P CB -0.113 31.596 31.700 0.016 0.000 0.787 50 c N -5.178 113.351 118.600 -0.117 0.000 3.038 50 c HA 0.256 4.822 4.570 -0.006 0.000 0.279 50 c C 0.271 173.979 174.090 -0.637 0.000 1.276 50 c CA -0.664 55.435 56.329 -0.383 0.000 1.697 50 c CB -1.496 40.762 42.510 -0.420 0.000 2.032 50 c HN 0.198 nan 8.230 nan 0.000 0.636 51 W N 0.087 121.318 121.300 -0.116 0.000 2.739 51 W HA 0.627 5.285 4.660 -0.004 0.000 0.331 51 W C -0.780 175.685 176.519 -0.090 0.000 1.049 51 W CA -0.527 56.757 57.345 -0.103 0.000 1.234 51 W CB 1.063 30.478 29.460 -0.075 0.000 1.404 51 W HN -0.335 nan 8.180 nan 0.000 0.477 52 V N 5.352 125.345 119.914 0.132 0.000 2.495 52 V HA 0.463 4.580 4.120 -0.006 0.000 0.298 52 V C -0.444 175.719 176.094 0.116 0.000 1.031 52 V CA -1.128 61.216 62.300 0.073 0.000 0.871 52 V CB 1.751 33.559 31.823 -0.025 0.000 0.988 52 V HN 0.512 nan 8.190 nan 0.000 0.432 53 I N 3.594 124.228 120.570 0.106 0.000 2.460 53 I HA 0.709 4.875 4.170 -0.006 0.000 0.298 53 I C 0.192 176.358 176.117 0.082 0.000 0.989 53 I CA 0.613 61.979 61.300 0.110 0.000 1.173 53 I CB 1.878 39.945 38.000 0.113 0.000 1.338 53 I HN 0.772 nan 8.210 nan 0.000 0.456 54 S N 4.454 120.205 115.700 0.085 0.000 3.341 54 S HA 0.848 5.315 4.470 -0.006 0.000 0.326 54 S C -1.385 173.239 174.600 0.042 0.000 1.178 54 S CA -0.191 58.056 58.200 0.078 0.000 1.002 54 S CB 1.232 64.529 63.200 0.161 0.000 1.385 54 S HN 0.773 nan 8.310 nan 0.000 0.710 55 A N 0.755 123.573 122.820 -0.002 0.000 2.330 55 A HA 0.617 4.934 4.320 -0.006 0.000 0.327 55 A C 0.733 178.243 177.584 -0.124 0.000 1.155 55 A CA -0.228 51.751 52.037 -0.098 0.000 0.803 55 A CB 0.882 19.779 19.000 -0.172 0.000 1.208 55 A HN 0.696 nan 8.150 nan 0.000 0.477 56 T N 0.991 115.456 114.554 -0.149 0.000 2.788 56 T HA -0.147 4.200 4.350 -0.006 0.000 0.268 56 T C 1.720 176.148 174.700 -0.453 0.000 1.044 56 T CA 1.993 63.952 62.100 -0.236 0.000 1.139 56 T CB -0.482 68.130 68.868 -0.427 0.000 0.867 56 T HN 0.884 nan 8.240 nan 0.000 0.454 57 H N -0.429 118.305 119.070 -0.560 0.000 2.518 57 H HA -0.021 4.532 4.556 -0.005 0.000 0.289 57 H C 1.868 176.960 175.328 -0.393 0.000 1.051 57 H CA 0.979 56.704 56.048 -0.537 0.000 1.280 57 H CB -0.908 28.486 29.762 -0.614 0.000 1.380 57 H HN 0.376 nan 8.280 nan 0.000 0.566 58 c N 0.498 118.578 118.600 -0.867 0.000 2.446 58 c HA 0.114 4.680 4.570 -0.006 0.000 0.279 58 c C 0.824 174.353 174.090 -0.935 0.000 1.366 58 c CA 0.016 55.742 56.329 -1.005 0.000 1.763 58 c CB -1.044 40.610 42.510 -1.426 0.000 1.929 58 c HN 0.332 nan 8.230 nan 0.000 0.509 59 F N 0.225 120.031 119.950 -0.240 0.000 2.631 59 F HA 0.533 5.055 4.527 -0.008 0.000 0.350 59 F C -1.336 174.416 175.800 -0.080 0.000 1.080 59 F CA -1.636 56.278 58.000 -0.143 0.000 1.026 59 F CB -0.316 38.512 39.000 -0.286 0.000 1.347 59 F HN -0.214 nan 8.300 nan 0.000 0.501 60 P HA 0.178 nan 4.420 nan 0.000 0.373 60 P C -0.340 177.052 177.300 0.153 0.000 1.219 60 P CA -0.014 63.176 63.100 0.149 0.000 1.291 60 P CB 0.881 32.632 31.700 0.085 0.000 1.527 61 K N 0.771 121.272 120.400 0.169 0.000 2.284 61 K HA 0.021 4.338 4.320 -0.006 0.000 0.243 61 K C 0.984 177.715 176.600 0.219 0.000 1.075 61 K CA 0.200 56.566 56.287 0.132 0.000 0.868 61 K CB -0.152 32.392 32.500 0.073 0.000 1.157 61 K HN -0.168 nan 8.250 nan 0.000 0.512 62 E N 0.263 120.513 120.200 0.083 0.000 3.315 62 E HA -0.252 4.095 4.350 -0.006 0.000 0.265 62 E C 0.348 176.952 176.600 0.007 0.000 0.818 62 E CA 2.088 58.511 56.400 0.038 0.000 0.806 62 E CB -0.739 28.969 29.700 0.013 0.000 1.413 62 E HN 0.500 nan 8.360 nan 0.000 0.463 63 D N -1.153 119.228 120.400 -0.033 0.000 2.328 63 D HA 0.026 4.663 4.640 -0.006 0.000 0.221 63 D C -0.171 175.874 176.300 -0.424 0.000 1.072 63 D CA 0.351 54.211 54.000 -0.233 0.000 0.850 63 D CB 0.135 40.733 40.800 -0.337 0.000 0.922 63 D HN 0.264 nan 8.370 nan 0.000 0.516 64 Y N 0.009 120.333 120.300 0.041 0.000 2.468 64 Y HA 0.501 5.051 4.550 0.000 0.000 0.342 64 Y C 0.351 176.281 175.900 0.049 0.000 1.021 64 Y CA -0.841 57.301 58.100 0.069 0.000 1.079 64 Y CB 1.935 40.439 38.460 0.073 0.000 1.226 64 Y HN -0.312 nan 8.280 nan 0.000 0.460 65 I N 2.745 123.467 120.570 0.253 0.000 2.498 65 I HA 0.493 4.660 4.170 -0.006 0.000 0.290 65 I C -1.276 174.956 176.117 0.193 0.000 1.032 65 I CA -1.022 60.352 61.300 0.123 0.000 1.073 65 I CB 1.935 39.964 38.000 0.049 0.000 1.251 65 I HN 0.213 nan 8.210 nan 0.000 0.426 66 V N 6.136 126.099 119.914 0.081 0.000 2.495 66 V HA 0.439 4.556 4.120 -0.006 0.000 0.298 66 V C -1.115 175.054 176.094 0.124 0.000 1.031 66 V CA -0.675 61.727 62.300 0.171 0.000 0.871 66 V CB 1.803 33.703 31.823 0.129 0.000 0.988 66 V HN 0.422 nan 8.190 nan 0.000 0.432 67 Y N 4.268 124.787 120.300 0.365 0.000 2.429 67 Y HA 0.739 5.285 4.550 -0.006 0.000 0.342 67 Y C -0.068 176.030 175.900 0.331 0.000 1.004 67 Y CA -0.685 57.624 58.100 0.347 0.000 1.075 67 Y CB 1.916 40.576 38.460 0.335 0.000 1.214 67 Y HN 0.407 nan 8.280 nan 0.000 0.455 68 L N 1.086 122.619 121.223 0.516 0.000 2.370 68 L HA 0.625 4.961 4.340 -0.006 0.000 0.266 68 L C 0.632 177.702 176.870 0.333 0.000 1.002 68 L CA -0.886 54.181 54.840 0.379 0.000 0.818 68 L CB 2.175 44.453 42.059 0.365 0.000 1.325 68 L HN 0.881 nan 8.230 nan 0.000 0.418 69 G N 1.435 110.389 108.800 0.256 0.000 2.160 69 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.251 69 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.251 69 G C 0.058 175.075 174.900 0.194 0.000 1.008 69 G CA 0.337 45.553 45.100 0.193 0.000 0.724 69 G HN 0.627 nan 8.290 nan 0.000 0.514 70 R N -0.236 120.423 120.500 0.266 0.000 2.387 70 R HA 0.628 4.964 4.340 -0.006 0.000 0.314 70 R C 0.917 177.407 176.300 0.316 0.000 0.958 70 R CA -0.045 56.208 56.100 0.254 0.000 0.846 70 R CB 0.895 31.357 30.300 0.270 0.000 1.147 70 R HN 0.059 nan 8.270 nan 0.000 0.447 71 S N 3.024 118.863 115.700 0.233 0.000 2.523 71 S HA 0.286 4.753 4.470 -0.006 0.000 0.217 71 S C 0.054 174.866 174.600 0.353 0.000 0.996 71 S CA -0.304 58.020 58.200 0.206 0.000 0.921 71 S CB 0.376 63.623 63.200 0.078 0.000 0.829 71 S HN 0.481 nan 8.310 nan 0.000 0.495 72 R N 0.941 121.630 120.500 0.316 0.000 2.637 72 R HA 0.423 4.760 4.340 -0.006 0.000 0.291 72 R C 0.614 176.887 176.300 -0.045 0.000 0.963 72 R CA -0.562 55.655 56.100 0.195 0.000 0.901 72 R CB 1.230 31.561 30.300 0.051 0.000 1.160 72 R HN 0.133 nan 8.270 nan 0.000 0.457 73 L N 1.313 122.348 121.223 -0.315 0.000 2.005 73 L HA -0.080 4.256 4.340 -0.006 0.000 0.207 73 L C 0.713 177.446 176.870 -0.227 0.000 1.072 73 L CA 1.428 55.877 54.840 -0.651 0.000 0.744 73 L CB 0.099 41.782 42.059 -0.627 0.000 0.895 73 L HN 0.518 nan 8.230 nan 0.000 0.433 74 N N -0.457 118.155 118.700 -0.148 0.000 2.235 74 N HA 0.087 4.824 4.740 -0.006 0.000 0.231 74 N C -0.598 174.844 175.510 -0.113 0.000 1.177 74 N CA 0.141 53.126 53.050 -0.109 0.000 0.874 74 N CB 0.939 39.387 38.487 -0.066 0.000 1.097 74 N HN 0.195 nan 8.380 nan 0.000 0.518 75 S N -0.296 115.334 115.700 -0.118 0.000 2.549 75 S HA 0.498 4.965 4.470 -0.006 0.000 0.280 75 S C -0.547 173.979 174.600 -0.122 0.000 1.109 75 S CA -0.956 57.184 58.200 -0.099 0.000 0.905 75 S CB 1.631 64.795 63.200 -0.059 0.000 1.081 75 S HN -0.036 nan 8.310 nan 0.000 0.477 76 N N 0.957 119.587 118.700 -0.118 0.000 2.525 76 N HA 0.432 5.169 4.740 -0.006 0.000 0.271 76 N C -0.638 174.838 175.510 -0.056 0.000 1.194 76 N CA -0.017 52.960 53.050 -0.122 0.000 0.964 76 N CB 0.651 39.082 38.487 -0.093 0.000 1.126 76 N HN 0.639 nan 8.380 nan 0.000 0.452 77 T N 1.071 115.606 114.554 -0.032 0.000 2.794 77 T HA 0.158 4.504 4.350 -0.006 0.000 0.280 77 T C -0.116 174.595 174.700 0.018 0.000 0.987 77 T CA -0.541 61.565 62.100 0.011 0.000 0.993 77 T CB 0.966 69.863 68.868 0.049 0.000 0.939 77 T HN 0.396 nan 8.240 nan 0.000 0.449 78 Q N 1.485 121.295 119.800 0.016 0.000 2.263 78 Q HA 0.313 4.649 4.340 -0.006 0.000 0.289 78 Q C 1.204 177.224 176.000 0.033 0.000 1.061 78 Q CA 1.324 57.139 55.803 0.019 0.000 0.927 78 Q CB -0.212 28.534 28.738 0.013 0.000 1.154 78 Q HN 1.064 nan 8.270 nan 0.000 0.378 79 G N 2.659 111.481 108.800 0.037 0.000 2.175 79 G HA2 -0.303 3.654 3.960 -0.006 0.000 0.244 79 G HA3 -0.303 3.654 3.960 -0.006 0.000 0.244 79 G C -0.185 174.760 174.900 0.074 0.000 0.982 79 G CA 0.291 45.420 45.100 0.049 0.000 0.641 79 G HN 0.793 nan 8.290 nan 0.000 0.527 80 E N 0.206 120.458 120.200 0.087 0.000 2.408 80 E HA 0.575 4.922 4.350 -0.006 0.000 0.259 80 E C 0.335 177.016 176.600 0.133 0.000 1.110 80 E CA -0.263 56.224 56.400 0.145 0.000 0.929 80 E CB 0.592 30.389 29.700 0.160 0.000 0.971 80 E HN 0.365 nan 8.360 nan 0.000 0.438 81 M N 1.545 121.248 119.600 0.171 0.000 2.393 81 M HA 0.301 4.778 4.480 -0.006 0.000 0.316 81 M C -0.485 175.700 176.300 -0.192 0.000 1.087 81 M CA -0.806 54.462 55.300 -0.054 0.000 0.937 81 M CB 2.302 34.886 32.600 -0.026 0.000 1.668 81 M HN 0.503 nan 8.290 nan 0.000 0.438 82 K N 2.621 122.701 120.400 -0.533 0.000 2.182 82 K HA 0.718 5.035 4.320 -0.006 0.000 0.262 82 K C -1.903 174.162 176.600 -0.891 0.000 0.957 82 K CA -0.251 55.640 56.287 -0.660 0.000 0.842 82 K CB 1.149 33.375 32.500 -0.457 0.000 1.099 82 K HN 0.484 nan 8.250 nan 0.000 0.438 83 F N 1.065 120.862 119.950 -0.255 0.000 2.603 83 F HA 0.386 4.909 4.527 -0.006 0.000 0.317 83 F C 0.198 175.912 175.800 -0.144 0.000 1.066 83 F CA -0.999 56.907 58.000 -0.157 0.000 0.941 83 F CB 1.726 40.654 39.000 -0.120 0.000 1.291 83 F HN 0.341 nan 8.300 nan 0.000 0.472 84 E N 0.547 120.807 120.200 0.099 0.000 2.232 84 E HA 0.481 4.827 4.350 -0.006 0.000 0.265 84 E C -1.073 175.538 176.600 0.018 0.000 1.001 84 E CA -0.755 55.665 56.400 0.033 0.000 0.870 84 E CB 2.422 32.124 29.700 0.003 0.000 1.175 84 E HN 0.242 nan 8.360 nan 0.000 0.407 85 V N 2.283 122.197 119.914 0.001 0.000 2.320 85 V HA 0.043 4.159 4.120 -0.006 0.000 0.265 85 V C 1.514 177.560 176.094 -0.081 0.000 1.048 85 V CA 0.011 62.274 62.300 -0.063 0.000 0.865 85 V CB 0.843 32.633 31.823 -0.055 0.000 1.043 85 V HN 0.701 nan 8.190 nan 0.000 0.474 86 E N 4.148 124.270 120.200 -0.131 0.000 2.150 86 E HA -0.088 4.259 4.350 -0.006 0.000 0.193 86 E C -0.063 176.468 176.600 -0.116 0.000 0.985 86 E CA 0.861 57.188 56.400 -0.122 0.000 0.814 86 E CB 0.325 29.927 29.700 -0.164 0.000 0.752 86 E HN 0.829 nan 8.360 nan 0.000 0.466 87 N N -0.109 118.496 118.700 -0.157 0.000 2.503 87 N HA 0.234 4.971 4.740 -0.006 0.000 0.287 87 N C -1.943 173.495 175.510 -0.120 0.000 1.096 87 N CA -0.524 52.466 53.050 -0.101 0.000 0.936 87 N CB 1.893 40.352 38.487 -0.047 0.000 1.570 87 N HN -0.056 nan 8.380 nan 0.000 0.504 88 L N 2.859 124.009 121.223 -0.121 0.000 2.277 88 L HA 0.624 4.960 4.340 -0.006 0.000 0.284 88 L C -1.342 175.449 176.870 -0.131 0.000 1.028 88 L CA -0.371 54.340 54.840 -0.215 0.000 0.835 88 L CB 0.251 42.130 42.059 -0.300 0.000 1.215 88 L HN 0.578 nan 8.230 nan 0.000 0.425 89 I N 6.455 126.970 120.570 -0.092 0.000 2.328 89 I HA 0.322 4.488 4.170 -0.006 0.000 0.287 89 I C -0.458 175.674 176.117 0.025 0.000 1.012 89 I CA -0.429 60.845 61.300 -0.042 0.000 1.195 89 I CB 0.963 38.906 38.000 -0.095 0.000 1.350 89 I HN 0.451 nan 8.210 nan 0.000 0.464 90 L N 5.066 126.313 121.223 0.041 0.000 2.344 90 L HA 0.420 4.756 4.340 -0.006 0.000 0.272 90 L C 0.019 177.003 176.870 0.189 0.000 1.035 90 L CA -0.920 53.965 54.840 0.075 0.000 0.807 90 L CB 1.275 43.335 42.059 0.003 0.000 1.237 90 L HN 0.530 nan 8.230 nan 0.000 0.442 91 H N 1.176 120.262 119.070 0.027 0.000 2.819 91 H HA 0.032 4.584 4.556 -0.006 0.000 0.303 91 H C 0.877 176.267 175.328 0.102 0.000 1.058 91 H CA -0.268 55.766 56.048 -0.023 0.000 1.471 91 H CB 0.913 30.417 29.762 -0.430 0.000 1.480 91 H HN 0.521 nan 8.280 nan 0.000 0.517 92 K N 2.734 123.259 120.400 0.209 0.000 2.281 92 K HA -0.137 4.180 4.320 -0.006 0.000 0.203 92 K C 0.089 176.869 176.600 0.301 0.000 1.046 92 K CA 1.550 57.977 56.287 0.232 0.000 0.938 92 K CB 0.336 32.940 32.500 0.173 0.000 0.737 92 K HN 0.550 nan 8.250 nan 0.000 0.458 93 D N 0.171 120.879 120.400 0.512 0.000 2.388 93 D HA -0.004 4.632 4.640 -0.006 0.000 0.221 93 D C -0.539 175.863 176.300 0.170 0.000 1.133 93 D CA -0.263 53.915 54.000 0.296 0.000 0.831 93 D CB -0.145 40.819 40.800 0.273 0.000 0.962 93 D HN 0.190 nan 8.370 nan 0.000 0.502 94 Y N 2.752 123.111 120.300 0.098 0.000 2.597 94 Y HA 0.151 4.698 4.550 -0.004 0.000 0.336 94 Y C 0.328 176.255 175.900 0.046 0.000 1.216 94 Y CA -0.289 57.828 58.100 0.029 0.000 1.463 94 Y CB 0.520 38.999 38.460 0.033 0.000 1.303 94 Y HN -0.104 nan 8.280 nan 0.000 0.576 95 S N 3.698 118.889 115.700 -0.849 0.000 2.547 95 S HA 0.934 5.401 4.470 -0.006 0.000 0.270 95 S C -1.293 172.910 174.600 -0.662 0.000 1.150 95 S CA -0.451 57.386 58.200 -0.606 0.000 0.850 95 S CB 1.255 64.304 63.200 -0.251 0.000 1.118 95 S HN 1.299 nan 8.310 nan 0.000 0.461 99 H N 2.467 120.867 119.070 -1.118 0.000 2.467 99 H HA 0.562 5.116 4.556 -0.005 0.000 0.326 99 H C -0.254 174.797 175.328 -0.462 0.000 1.094 99 H CA -0.426 55.311 56.048 -0.519 0.000 1.253 99 H CB 1.040 30.732 29.762 -0.117 0.000 1.439 99 H HN 0.676 nan 8.280 nan 0.000 0.479 100 H N 2.693 121.670 119.070 -0.155 0.000 2.463 100 H HA 0.107 4.660 4.556 -0.006 0.000 0.332 100 H C 0.296 175.586 175.328 -0.064 0.000 1.127 100 H CA -0.637 55.356 56.048 -0.091 0.000 1.238 100 H CB 1.183 30.858 29.762 -0.144 0.000 1.478 100 H HN 0.804 nan 8.280 nan 0.000 0.499 101 N N 1.831 120.567 118.700 0.059 0.000 2.725 101 N HA -0.208 4.529 4.740 -0.006 0.000 0.251 101 N C -0.549 174.857 175.510 -0.175 0.000 1.031 101 N CA 0.642 53.583 53.050 -0.180 0.000 0.720 101 N CB -0.875 37.327 38.487 -0.475 0.000 0.930 101 N HN 0.625 nan 8.380 nan 0.000 0.543 102 D N 1.177 121.544 120.400 -0.055 0.000 2.551 102 D HA 0.419 5.056 4.640 -0.006 0.000 0.223 102 D C -0.009 176.181 176.300 -0.183 0.000 1.144 102 D CA 0.045 54.075 54.000 0.050 0.000 1.025 102 D CB -0.174 40.764 40.800 0.231 0.000 1.085 102 D HN 0.460 nan 8.370 nan 0.000 0.506 103 I N 0.963 121.346 120.570 -0.311 0.000 2.752 103 I HA 0.667 4.833 4.170 -0.006 0.000 0.295 103 I C -1.733 174.254 176.117 -0.218 0.000 1.219 103 I CA -0.623 60.461 61.300 -0.361 0.000 1.030 103 I CB 1.738 39.294 38.000 -0.740 0.000 1.259 103 I HN 0.248 nan 8.210 nan 0.000 0.423 104 A N 7.223 130.042 122.820 -0.002 0.000 2.539 104 A HA 0.853 5.169 4.320 -0.006 0.000 0.296 104 A C -2.062 175.639 177.584 0.196 0.000 1.073 104 A CA -0.552 51.565 52.037 0.133 0.000 0.700 104 A CB 1.848 20.880 19.000 0.054 0.000 1.296 104 A HN 0.637 nan 8.150 nan 0.000 0.405 105 L N 1.008 122.339 121.223 0.181 0.000 2.365 105 L HA 0.617 4.954 4.340 -0.006 0.000 0.273 105 L C -1.544 175.381 176.870 0.091 0.000 1.000 105 L CA -0.750 54.189 54.840 0.166 0.000 0.819 105 L CB 1.963 44.078 42.059 0.093 0.000 1.284 105 L HN 0.582 nan 8.230 nan 0.000 0.418 106 L N 3.726 125.003 121.223 0.089 0.000 2.376 106 L HA 0.423 4.760 4.340 -0.006 0.000 0.275 106 L C -0.244 176.480 176.870 -0.243 0.000 0.987 106 L CA -0.242 54.526 54.840 -0.120 0.000 0.828 106 L CB 1.680 43.597 42.059 -0.236 0.000 1.249 106 L HN 0.381 nan 8.230 nan 0.000 0.409 107 K N 4.907 124.981 120.400 -0.544 0.000 2.248 107 K HA 0.589 4.906 4.320 -0.006 0.000 0.281 107 K C -0.480 175.771 176.600 -0.581 0.000 1.054 107 K CA -0.441 55.195 56.287 -1.084 0.000 0.903 107 K CB 0.631 32.354 32.500 -1.294 0.000 1.077 107 K HN 0.678 nan 8.250 nan 0.000 0.474 108 I N 0.962 121.206 120.570 -0.543 0.000 2.488 108 I HA 0.610 4.777 4.170 -0.006 0.000 0.299 108 I C -0.290 175.681 176.117 -0.243 0.000 0.984 108 I CA -0.951 60.136 61.300 -0.355 0.000 1.250 108 I CB 1.683 39.372 38.000 -0.518 0.000 1.389 108 I HN 0.669 nan 8.210 nan 0.000 0.488 112 A N 0.955 123.743 122.820 -0.053 0.000 2.483 112 A HA 0.488 4.805 4.320 -0.006 0.000 0.238 112 A C -0.457 177.205 177.584 0.130 0.000 1.070 112 A CA 0.572 52.663 52.037 0.089 0.000 0.770 112 A CB 0.110 19.061 19.000 -0.081 0.000 1.008 112 A HN 0.637 nan 8.150 nan 0.000 0.497 113 Q N 1.547 121.453 119.800 0.176 0.000 2.357 113 Q HA 0.367 4.704 4.340 -0.006 0.000 0.266 113 Q C -2.582 173.486 176.000 0.113 0.000 1.021 113 Q CA -1.858 54.017 55.803 0.121 0.000 0.784 113 Q CB 1.032 29.836 28.738 0.110 0.000 1.243 113 Q HN 0.457 nan 8.270 nan 0.000 0.465 114 P HA -0.003 nan 4.420 nan 0.000 0.264 114 P C -0.355 176.996 177.300 0.085 0.000 1.183 114 P CA 0.569 63.725 63.100 0.093 0.000 0.763 114 P CB 0.732 32.481 31.700 0.083 0.000 0.807 115 S N 1.643 117.395 115.700 0.087 0.000 2.843 115 S HA 0.379 4.845 4.470 -0.006 0.000 0.301 115 S C 0.720 175.362 174.600 0.069 0.000 1.206 115 S CA -0.945 57.298 58.200 0.072 0.000 0.875 115 S CB 1.221 64.464 63.200 0.073 0.000 1.248 115 S HN 0.459 nan 8.310 nan 0.000 0.555 116 R N -0.277 120.257 120.500 0.055 0.000 2.307 116 R HA 0.118 4.455 4.340 -0.006 0.000 0.199 116 R C 1.095 177.418 176.300 0.039 0.000 1.000 116 R CA 1.306 57.433 56.100 0.046 0.000 1.023 116 R CB -0.871 29.450 30.300 0.035 0.000 0.908 116 R HN 0.741 nan 8.270 nan 0.000 0.473 117 T N -2.270 112.315 114.554 0.051 0.000 3.044 117 T HA 0.394 4.741 4.350 -0.006 0.000 0.260 117 T C 0.499 175.242 174.700 0.073 0.000 1.019 117 T CA -0.427 61.702 62.100 0.048 0.000 0.921 117 T CB 0.185 69.088 68.868 0.058 0.000 1.053 117 T HN 0.112 nan 8.240 nan 0.000 0.533 118 I N 1.844 122.470 120.570 0.093 0.000 2.497 118 I HA 0.485 4.651 4.170 -0.006 0.000 0.284 118 I C -1.132 175.068 176.117 0.138 0.000 1.060 118 I CA -0.696 60.679 61.300 0.126 0.000 1.071 118 I CB 1.844 39.933 38.000 0.149 0.000 1.216 118 I HN 0.051 nan 8.210 nan 0.000 0.442 119 Q N 3.137 123.047 119.800 0.183 0.000 2.511 119 Q HA 0.496 4.832 4.340 -0.006 0.000 0.289 119 Q C -0.576 175.613 176.000 0.315 0.000 1.021 119 Q CA -0.670 55.273 55.803 0.232 0.000 0.785 119 Q CB 3.055 31.957 28.738 0.273 0.000 1.472 119 Q HN 0.748 nan 8.270 nan 0.000 0.411 120 T N -1.890 112.808 114.554 0.240 0.000 2.934 120 T HA 0.714 5.061 4.350 -0.006 0.000 0.283 120 T C -0.059 174.703 174.700 0.103 0.000 1.005 120 T CA -0.634 61.578 62.100 0.187 0.000 1.041 120 T CB 0.975 69.900 68.868 0.096 0.000 1.042 120 T HN 0.425 nan 8.240 nan 0.000 0.505 121 I N 1.355 121.869 120.570 -0.093 0.000 2.474 121 I HA 0.670 4.837 4.170 -0.006 0.000 0.294 121 I C 0.153 176.110 176.117 -0.268 0.000 1.005 121 I CA -1.073 59.941 61.300 -0.476 0.000 1.113 121 I CB 1.171 38.512 38.000 -1.098 0.000 1.289 121 I HN 1.048 nan 8.210 nan 0.000 0.436 122 A N 7.376 130.046 122.820 -0.250 0.000 2.407 122 A HA 0.518 4.835 4.320 -0.006 0.000 0.248 122 A C -0.387 177.121 177.584 -0.127 0.000 1.082 122 A CA -0.289 51.663 52.037 -0.141 0.000 0.785 122 A CB -0.005 18.929 19.000 -0.110 0.000 1.020 122 A HN 0.771 nan 8.150 nan 0.000 0.489 123 L N 3.239 124.421 121.223 -0.069 0.000 2.379 123 L HA 0.395 4.732 4.340 -0.006 0.000 0.269 123 L C -1.587 175.267 176.870 -0.027 0.000 1.084 123 L CA -1.847 52.969 54.840 -0.039 0.000 0.802 123 L CB 1.155 43.209 42.059 -0.008 0.000 1.175 123 L HN 0.592 nan 8.230 nan 0.000 0.448 124 P HA 0.135 nan 4.420 nan 0.000 0.274 124 P C -0.776 176.535 177.300 0.019 0.000 1.256 124 P CA -0.464 62.637 63.100 0.001 0.000 0.795 124 P CB 0.904 32.611 31.700 0.012 0.000 1.038 125 S N 0.184 115.899 115.700 0.025 0.000 2.617 125 S HA 0.278 4.745 4.470 -0.006 0.000 0.269 125 S C 0.711 175.350 174.600 0.065 0.000 1.292 125 S CA -0.537 57.685 58.200 0.038 0.000 1.010 125 S CB -0.096 63.123 63.200 0.032 0.000 0.944 125 S HN 0.365 nan 8.310 nan 0.000 0.536 126 M N 2.287 121.940 119.600 0.088 0.000 2.274 126 M HA -0.051 4.426 4.480 -0.006 0.000 0.377 126 M C -0.378 176.068 176.300 0.243 0.000 1.428 126 M CA 0.668 56.069 55.300 0.169 0.000 0.907 126 M CB -0.779 31.933 32.600 0.186 0.000 1.974 126 M HN 0.638 nan 8.290 nan 0.000 0.479 127 Y N 0.189 120.458 120.300 -0.052 0.000 3.220 127 Y HA -0.273 4.274 4.550 -0.005 0.000 0.214 127 Y C 0.257 176.180 175.900 0.039 0.000 1.166 127 Y CA 0.852 58.924 58.100 -0.047 0.000 1.264 127 Y CB -2.076 36.286 38.460 -0.162 0.000 1.324 127 Y HN 0.718 nan 8.280 nan 0.000 0.586 128 N N 1.709 120.492 118.700 0.139 0.000 2.621 128 N HA 0.251 4.987 4.740 -0.006 0.000 0.237 128 N C -1.353 174.199 175.510 0.070 0.000 0.997 128 N CA -0.447 52.660 53.050 0.096 0.000 0.918 128 N CB 0.619 39.145 38.487 0.065 0.000 1.122 128 N HN 0.116 nan 8.380 nan 0.000 0.510 129 D N 2.195 122.640 120.400 0.075 0.000 2.350 129 D HA 0.441 5.078 4.640 -0.006 0.000 0.238 129 D C -2.195 174.122 176.300 0.028 0.000 0.989 129 D CA -1.152 52.875 54.000 0.046 0.000 0.921 129 D CB 1.282 42.114 40.800 0.053 0.000 1.297 129 D HN 0.342 nan 8.370 nan 0.000 0.490 130 P HA 0.098 nan 4.420 nan 0.000 0.272 130 P C -0.232 177.062 177.300 -0.010 0.000 1.230 130 P CA -0.208 62.883 63.100 -0.014 0.000 0.788 130 P CB 0.607 32.289 31.700 -0.030 0.000 0.949 131 Q N 0.746 120.515 119.800 -0.051 0.000 2.421 131 Q HA 0.192 4.529 4.340 -0.006 0.000 0.255 131 Q C 0.066 176.008 176.000 -0.096 0.000 1.013 131 Q CA -0.323 55.421 55.803 -0.098 0.000 0.895 131 Q CB 0.062 28.667 28.738 -0.221 0.000 1.271 131 Q HN 0.425 nan 8.270 nan 0.000 0.460 132 F N -0.764 119.183 119.950 -0.006 0.000 2.553 132 F HA 0.371 4.894 4.527 -0.006 0.000 0.356 132 F C 1.220 177.007 175.800 -0.022 0.000 1.142 132 F CA 0.370 58.362 58.000 -0.013 0.000 1.322 132 F CB 0.120 39.117 39.000 -0.006 0.000 1.126 132 F HN 0.746 nan 8.300 nan 0.000 0.599 133 G N 1.536 110.428 108.800 0.153 0.000 2.234 133 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.235 133 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.235 133 G C 0.295 175.172 174.900 -0.038 0.000 0.997 133 G CA -0.061 45.066 45.100 0.043 0.000 0.623 133 G HN 0.966 nan 8.290 nan 0.000 0.514 134 T N 2.266 116.786 114.554 -0.056 0.000 2.916 134 T HA 0.474 4.821 4.350 -0.006 0.000 0.303 134 T C 0.599 175.269 174.700 -0.051 0.000 1.025 134 T CA 0.818 62.882 62.100 -0.061 0.000 1.142 134 T CB 1.239 70.071 68.868 -0.061 0.000 0.947 134 T HN 0.332 nan 8.240 nan 0.000 0.544 135 S N 2.007 117.676 115.700 -0.052 0.000 2.499 135 S HA 0.473 4.940 4.470 -0.006 0.000 0.279 135 S C -0.006 174.562 174.600 -0.054 0.000 1.219 135 S CA -0.839 57.329 58.200 -0.053 0.000 1.062 135 S CB 0.220 63.392 63.200 -0.047 0.000 0.978 135 S HN 0.779 nan 8.310 nan 0.000 0.489 136 c N 2.019 120.579 118.600 -0.067 0.000 2.973 136 c HA 0.708 5.274 4.570 -0.006 0.000 0.329 136 c C -0.179 173.876 174.090 -0.059 0.000 1.327 136 c CA -1.067 55.222 56.329 -0.067 0.000 1.632 136 c CB 1.449 43.895 42.510 -0.106 0.000 2.098 136 c HN 0.946 nan 8.230 nan 0.000 0.469 137 E N 1.068 121.249 120.200 -0.032 0.000 2.227 137 E HA 0.804 5.150 4.350 -0.006 0.000 0.268 137 E C -1.338 175.263 176.600 0.001 0.000 0.907 137 E CA -0.479 55.913 56.400 -0.013 0.000 0.786 137 E CB 1.662 31.373 29.700 0.019 0.000 1.191 137 E HN 0.726 nan 8.360 nan 0.000 0.411 138 I N -1.389 119.182 120.570 0.002 0.000 2.785 138 I HA 0.652 4.818 4.170 -0.006 0.000 0.302 138 I C -0.893 175.224 176.117 -0.001 0.000 1.069 138 I CA -0.765 60.562 61.300 0.045 0.000 1.045 138 I CB 2.531 40.588 38.000 0.095 0.000 1.236 138 I HN 0.389 nan 8.210 nan 0.000 0.429 139 T N 2.623 117.182 114.554 0.008 0.000 2.912 139 T HA 0.859 5.206 4.350 -0.006 0.000 0.299 139 T C -0.253 174.317 174.700 -0.217 0.000 1.052 139 T CA -0.705 61.288 62.100 -0.179 0.000 0.996 139 T CB 1.863 70.576 68.868 -0.257 0.000 1.070 139 T HN 1.245 nan 8.240 nan 0.000 0.465 140 G N 0.310 108.850 108.800 -0.434 0.000 2.356 140 G HA2 0.467 4.424 3.960 -0.006 0.000 0.294 140 G HA3 0.467 4.424 3.960 -0.006 0.000 0.294 140 G C -1.247 173.426 174.900 -0.378 0.000 1.423 140 G CA -0.712 44.205 45.100 -0.306 0.000 0.806 140 G HN 0.502 nan 8.290 nan 0.000 0.527 141 F N 1.460 121.366 119.950 -0.073 0.000 2.639 141 F HA 0.389 4.913 4.527 -0.004 0.000 0.300 141 F C 1.783 177.446 175.800 -0.228 0.000 1.109 141 F CA -0.003 57.898 58.000 -0.164 0.000 1.335 141 F CB 0.629 39.412 39.000 -0.362 0.000 1.014 141 F HN 0.623 nan 8.300 nan 0.000 0.537 142 G N 0.412 109.152 108.800 -0.100 0.000 2.684 142 G HA2 0.110 4.067 3.960 -0.006 0.000 0.255 142 G HA3 0.110 4.067 3.960 -0.006 0.000 0.255 142 G C 0.022 174.692 174.900 -0.384 0.000 1.219 142 G CA -0.678 44.188 45.100 -0.390 0.000 0.901 142 G HN 0.113 nan 8.290 nan 0.000 0.548 143 K N -0.073 120.049 120.400 -0.462 0.000 2.527 143 K HA -0.014 4.303 4.320 -0.006 0.000 0.278 143 K C 0.995 177.541 176.600 -0.089 0.000 0.981 143 K CA 0.428 56.602 56.287 -0.188 0.000 1.009 143 K CB 0.913 33.360 32.500 -0.088 0.000 0.895 143 K HN 0.601 nan 8.250 nan 0.000 0.493 144 E N 1.480 121.665 120.200 -0.026 0.000 2.385 144 E HA -0.059 4.288 4.350 -0.006 0.000 0.194 144 E C -0.095 176.501 176.600 -0.008 0.000 1.013 144 E CA 0.641 57.024 56.400 -0.028 0.000 0.866 144 E CB 0.464 30.166 29.700 0.004 0.000 0.832 144 E HN 0.434 nan 8.360 nan 0.000 0.500 145 Q N -0.831 118.978 119.800 0.015 0.000 2.340 145 Q HA 0.251 4.588 4.340 -0.006 0.000 0.276 145 Q C 0.038 176.059 176.000 0.035 0.000 1.048 145 Q CA -0.276 55.543 55.803 0.026 0.000 0.832 145 Q CB 2.119 30.882 28.738 0.041 0.000 1.373 145 Q HN -0.101 nan 8.270 nan 0.000 0.409 146 S N 0.153 115.872 115.700 0.032 0.000 2.400 146 S HA -0.163 4.304 4.470 -0.006 0.000 0.232 146 S C 1.697 176.332 174.600 0.059 0.000 1.025 146 S CA 2.137 60.360 58.200 0.039 0.000 0.993 146 S CB -0.134 63.085 63.200 0.032 0.000 0.808 146 S HN 0.845 nan 8.310 nan 0.000 0.478 147 T N -0.600 113.991 114.554 0.061 0.000 3.113 147 T HA 0.081 4.428 4.350 -0.006 0.000 0.256 147 T C 0.133 174.898 174.700 0.108 0.000 1.131 147 T CA -0.066 62.080 62.100 0.076 0.000 1.074 147 T CB -0.245 68.659 68.868 0.060 0.000 0.944 147 T HN 0.040 nan 8.240 nan 0.000 0.516 148 D N 0.691 121.159 120.400 0.113 0.000 2.382 148 D HA 0.151 4.787 4.640 -0.006 0.000 0.240 148 D C 0.290 176.719 176.300 0.216 0.000 1.146 148 D CA -0.282 53.811 54.000 0.154 0.000 0.897 148 D CB 0.689 41.572 40.800 0.138 0.000 1.197 148 D HN 0.261 nan 8.370 nan 0.000 0.432 149 Y N 0.961 121.323 120.300 0.104 0.000 2.464 149 Y HA 0.228 4.774 4.550 -0.006 0.000 0.288 149 Y C 0.500 176.479 175.900 0.132 0.000 1.133 149 Y CA 0.273 58.433 58.100 0.101 0.000 1.223 149 Y CB 0.376 38.872 38.460 0.060 0.000 1.187 149 Y HN 0.237 nan 8.280 nan 0.000 0.539 150 L N 0.897 122.266 121.223 0.242 0.000 2.421 150 L HA 0.156 4.493 4.340 -0.006 0.000 0.263 150 L C -0.924 176.142 176.870 0.326 0.000 1.122 150 L CA -0.824 54.123 54.840 0.177 0.000 0.804 150 L CB 0.313 42.484 42.059 0.187 0.000 1.150 150 L HN 0.010 nan 8.230 nan 0.000 0.457 151 Y N 0.873 121.183 120.300 0.015 0.000 2.419 151 Y HA 0.390 4.938 4.550 -0.004 0.000 0.328 151 Y C -1.858 174.077 175.900 0.058 0.000 1.162 151 Y CA -3.396 54.722 58.100 0.030 0.000 1.174 151 Y CB 0.407 38.862 38.460 -0.010 0.000 1.228 151 Y HN 0.332 nan 8.280 nan 0.000 0.473 152 P HA 0.054 nan 4.420 nan 0.000 0.271 152 P C 0.116 177.563 177.300 0.245 0.000 1.216 152 P CA -0.038 63.215 63.100 0.255 0.000 0.776 152 P CB 1.353 33.235 31.700 0.303 0.000 0.881 153 E N 0.533 120.837 120.200 0.172 0.000 2.285 153 E HA -0.080 4.267 4.350 -0.006 0.000 0.194 153 E C 0.666 177.389 176.600 0.205 0.000 0.997 153 E CA 0.939 57.400 56.400 0.102 0.000 0.845 153 E CB 0.228 29.947 29.700 0.032 0.000 0.782 153 E HN 0.495 nan 8.360 nan 0.000 0.491 154 Q N 0.579 120.541 119.800 0.270 0.000 2.312 154 Q HA 0.291 4.627 4.340 -0.006 0.000 0.263 154 Q C -0.894 175.308 176.000 0.337 0.000 0.995 154 Q CA -0.711 55.264 55.803 0.287 0.000 0.853 154 Q CB 1.283 30.052 28.738 0.052 0.000 1.300 154 Q HN -0.031 nan 8.270 nan 0.000 0.448 155 L N 2.980 124.234 121.223 0.051 0.000 2.506 155 L HA 0.205 4.542 4.340 -0.006 0.000 0.281 155 L C -0.789 175.935 176.870 -0.243 0.000 1.228 155 L CA 1.179 55.708 54.840 -0.520 0.000 0.850 155 L CB 0.259 41.892 42.059 -0.710 0.000 1.110 155 L HN 0.685 nan 8.230 nan 0.000 0.496 156 K N 5.337 125.501 120.400 -0.392 0.000 2.444 156 K HA 0.759 5.075 4.320 -0.006 0.000 0.252 156 K C -1.099 175.305 176.600 -0.327 0.000 0.993 156 K CA -0.824 55.260 56.287 -0.339 0.000 0.847 156 K CB 2.264 34.529 32.500 -0.392 0.000 1.340 156 K HN 0.731 nan 8.250 nan 0.000 0.446 157 M N -1.427 118.020 119.600 -0.255 0.000 2.569 157 M HA 0.594 5.071 4.480 -0.006 0.000 0.279 157 M C -0.967 175.246 176.300 -0.145 0.000 1.253 157 M CA -0.655 54.533 55.300 -0.187 0.000 0.867 157 M CB 2.460 34.962 32.600 -0.163 0.000 1.727 157 M HN 0.529 nan 8.290 nan 0.000 0.467 158 T N 0.189 114.684 114.554 -0.099 0.000 2.731 158 T HA 0.723 5.070 4.350 -0.006 0.000 0.300 158 T C -1.934 172.733 174.700 -0.054 0.000 1.283 158 T CA -0.488 61.565 62.100 -0.079 0.000 1.005 158 T CB 2.159 70.981 68.868 -0.076 0.000 1.420 158 T HN 0.661 nan 8.240 nan 0.000 0.503 159 V N 2.573 122.457 119.914 -0.051 0.000 2.555 159 V HA 0.806 4.923 4.120 -0.006 0.000 0.302 159 V C -0.188 175.874 176.094 -0.053 0.000 1.038 159 V CA -0.499 61.771 62.300 -0.049 0.000 0.887 159 V CB 1.365 33.160 31.823 -0.046 0.000 0.991 159 V HN 0.843 nan 8.190 nan 0.000 0.434 160 V N 1.926 121.803 119.914 -0.062 0.000 3.078 160 V HA 0.702 4.819 4.120 -0.006 0.000 0.311 160 V C -0.788 175.257 176.094 -0.081 0.000 1.138 160 V CA -1.145 61.114 62.300 -0.068 0.000 1.007 160 V CB 2.156 33.953 31.823 -0.043 0.000 1.045 160 V HN 0.760 nan 8.190 nan 0.000 0.432 161 K N 2.135 122.485 120.400 -0.083 0.000 2.182 161 K HA 0.634 4.950 4.320 -0.006 0.000 0.262 161 K C -1.256 175.320 176.600 -0.040 0.000 0.957 161 K CA -0.867 55.382 56.287 -0.064 0.000 0.842 161 K CB 1.892 34.356 32.500 -0.061 0.000 1.099 161 K HN 0.487 nan 8.250 nan 0.000 0.438 162 L N 3.369 124.581 121.223 -0.020 0.000 2.453 162 L HA 0.184 4.521 4.340 -0.006 0.000 0.272 162 L C 0.102 177.024 176.870 0.087 0.000 1.182 162 L CA 0.662 55.512 54.840 0.017 0.000 0.858 162 L CB 0.035 42.105 42.059 0.020 0.000 1.120 162 L HN 0.461 nan 8.230 nan 0.000 0.474 163 I N 1.564 122.183 120.570 0.082 0.000 2.493 163 I HA 0.321 4.487 4.170 -0.006 0.000 0.298 163 I C 0.358 176.509 176.117 0.056 0.000 0.998 163 I CA -0.695 60.648 61.300 0.071 0.000 1.137 163 I CB 1.948 39.998 38.000 0.083 0.000 1.310 163 I HN 0.704 nan 8.210 nan 0.000 0.445 164 S N 3.620 119.287 115.700 -0.054 0.000 2.585 164 S HA 0.045 4.512 4.470 -0.006 0.000 0.273 164 S C 1.128 175.729 174.600 0.002 0.000 1.339 164 S CA -0.149 58.016 58.200 -0.059 0.000 1.028 164 S CB 0.629 63.634 63.200 -0.326 0.000 0.906 164 S HN 0.811 nan 8.310 nan 0.000 0.528 165 H N 2.239 121.280 119.070 -0.049 0.000 2.421 165 H HA -0.082 4.471 4.556 -0.005 0.000 0.298 165 H C 2.101 177.385 175.328 -0.074 0.000 1.087 165 H CA 1.516 57.545 56.048 -0.031 0.000 1.330 165 H CB 0.057 29.820 29.762 0.002 0.000 1.388 165 H HN 0.694 nan 8.280 nan 0.000 0.526 166 R N 0.396 120.808 120.500 -0.146 0.000 2.091 166 R HA -0.134 4.202 4.340 -0.006 0.000 0.238 166 R C 2.343 178.473 176.300 -0.283 0.000 1.136 166 R CA 1.819 57.776 56.100 -0.238 0.000 0.959 166 R CB -0.082 30.106 30.300 -0.186 0.000 0.856 166 R HN 0.584 nan 8.270 nan 0.000 0.437 167 E N -0.142 119.871 120.200 -0.311 0.000 2.072 167 E HA -0.169 4.177 4.350 -0.006 0.000 0.190 167 E C 2.085 178.291 176.600 -0.658 0.000 0.982 167 E CA 0.945 57.058 56.400 -0.477 0.000 0.803 167 E CB -0.190 29.245 29.700 -0.442 0.000 0.755 167 E HN 0.281 nan 8.360 nan 0.000 0.453 168 c N 1.837 120.248 118.600 -0.316 0.000 2.446 168 c HA -0.070 4.497 4.570 -0.006 0.000 0.279 168 c C 1.875 175.963 174.090 -0.005 0.000 1.366 168 c CA 0.579 56.869 56.329 -0.066 0.000 1.763 168 c CB -0.807 41.812 42.510 0.182 0.000 1.929 168 c HN 0.384 nan 8.230 nan 0.000 0.509 169 Q N 0.842 120.567 119.800 -0.125 0.000 3.223 169 Q HA 0.021 4.358 4.340 -0.006 0.000 0.299 169 Q C 1.068 176.990 176.000 -0.130 0.000 1.385 169 Q CA 0.131 55.868 55.803 -0.111 0.000 0.942 169 Q CB -0.659 27.877 28.738 -0.335 0.000 1.748 169 Q HN 0.836 nan 8.270 nan 0.000 0.523 170 H N -1.730 117.386 119.070 0.077 0.000 3.973 170 H HA -0.353 4.200 4.556 -0.005 0.000 0.271 170 H C -0.472 174.857 175.328 0.003 0.000 0.873 170 H CA 2.221 58.296 56.048 0.044 0.000 1.185 170 H CB -1.358 28.439 29.762 0.058 0.000 1.294 170 H HN 0.614 nan 8.280 nan 0.000 0.340 171 Y N -0.129 119.922 120.300 -0.414 0.000 2.762 171 Y HA 0.170 4.717 4.550 -0.006 0.000 0.218 171 Y C 1.975 177.627 175.900 -0.414 0.000 0.960 171 Y CA 0.907 58.733 58.100 -0.457 0.000 1.070 171 Y CB -0.513 37.711 38.460 -0.394 0.000 1.045 171 Y HN 0.039 nan 8.280 nan 0.000 0.466 172 Y N -0.135 120.271 120.300 0.177 0.000 2.500 172 Y HA 0.377 4.924 4.550 -0.005 0.000 0.246 172 Y C 1.238 177.214 175.900 0.125 0.000 1.146 172 Y CA -0.241 57.960 58.100 0.168 0.000 1.230 172 Y CB 0.276 38.898 38.460 0.269 0.000 1.214 172 Y HN 0.511 nan 8.280 nan 0.000 0.526 173 G N 0.587 109.500 108.800 0.187 0.000 2.596 173 G HA2 -0.359 3.598 3.960 -0.006 0.000 0.295 173 G HA3 -0.359 3.598 3.960 -0.006 0.000 0.295 173 G C 1.279 176.261 174.900 0.136 0.000 1.240 173 G CA 0.619 45.787 45.100 0.112 0.000 0.985 173 G HN 0.232 nan 8.290 nan 0.000 0.555 174 S N 0.996 116.763 115.700 0.113 0.000 2.603 174 S HA 0.096 4.563 4.470 -0.006 0.000 0.220 174 S C 1.789 176.484 174.600 0.158 0.000 0.967 174 S CA 1.388 59.662 58.200 0.124 0.000 0.920 174 S CB -0.011 63.237 63.200 0.080 0.000 0.773 174 S HN 0.585 nan 8.310 nan 0.000 0.529 175 E N 1.255 121.553 120.200 0.165 0.000 2.204 175 E HA -0.092 4.254 4.350 -0.006 0.000 0.195 175 E C 0.646 177.366 176.600 0.199 0.000 0.990 175 E CA 0.737 57.200 56.400 0.105 0.000 0.821 175 E CB -0.150 29.588 29.700 0.064 0.000 0.750 175 E HN 0.474 nan 8.360 nan 0.000 0.477 176 V N 0.037 120.144 119.914 0.322 0.000 2.427 176 V HA 0.406 4.523 4.120 -0.006 0.000 0.286 176 V C 0.142 176.421 176.094 0.307 0.000 1.034 176 V CA -0.751 61.753 62.300 0.339 0.000 0.893 176 V CB 1.356 33.394 31.823 0.358 0.000 0.982 176 V HN 0.041 nan 8.190 nan 0.000 0.452 177 T N 0.086 114.739 114.554 0.166 0.000 2.905 177 T HA 0.417 4.764 4.350 -0.006 0.000 0.283 177 T C 1.243 175.794 174.700 -0.249 0.000 1.031 177 T CA 0.169 62.310 62.100 0.069 0.000 1.002 177 T CB 1.301 70.255 68.868 0.143 0.000 1.200 177 T HN 1.068 nan 8.240 nan 0.000 0.560 178 T N -1.755 112.645 114.554 -0.257 0.000 3.007 178 T HA 0.013 4.360 4.350 -0.006 0.000 0.270 178 T C 1.207 175.729 174.700 -0.298 0.000 1.107 178 T CA 0.656 62.559 62.100 -0.328 0.000 1.118 178 T CB -0.492 68.335 68.868 -0.069 0.000 0.889 178 T HN 0.680 nan 8.240 nan 0.000 0.506 179 K N 0.305 120.608 120.400 -0.162 0.000 2.417 179 K HA 0.354 4.671 4.320 -0.006 0.000 0.196 179 K C 0.226 176.799 176.600 -0.046 0.000 1.023 179 K CA 0.073 56.278 56.287 -0.136 0.000 1.122 179 K CB 0.033 32.551 32.500 0.030 0.000 0.850 179 K HN 0.459 nan 8.250 nan 0.000 0.521 180 M N 0.793 120.330 119.600 -0.105 0.000 2.716 180 M HA 0.463 4.940 4.480 -0.006 0.000 0.307 180 M C -0.974 175.279 176.300 -0.077 0.000 1.223 180 M CA -0.848 54.428 55.300 -0.040 0.000 0.871 180 M CB 2.131 34.743 32.600 0.020 0.000 1.739 180 M HN -0.139 nan 8.290 nan 0.000 0.475 181 L N 0.643 121.863 121.223 -0.006 0.000 2.408 181 L HA 0.571 4.908 4.340 -0.006 0.000 0.268 181 L C -1.393 175.540 176.870 0.104 0.000 0.986 181 L CA -0.775 54.079 54.840 0.024 0.000 0.820 181 L CB 2.303 44.366 42.059 0.007 0.000 1.303 181 L HN 0.755 nan 8.230 nan 0.000 0.411 182 c N 2.315 120.977 118.600 0.103 0.000 2.366 182 c HA 0.950 5.517 4.570 -0.006 0.000 0.345 182 c C 0.372 174.547 174.090 0.142 0.000 1.209 182 c CA -0.466 55.956 56.329 0.156 0.000 2.050 182 c CB 1.045 43.665 42.510 0.183 0.000 2.359 182 c HN 0.886 nan 8.230 nan 0.000 0.527 183 A N 1.409 124.344 122.820 0.193 0.000 2.547 183 A HA 0.982 5.299 4.320 -0.006 0.000 0.297 183 A C -0.555 177.097 177.584 0.114 0.000 1.056 183 A CA 0.331 52.417 52.037 0.081 0.000 0.688 183 A CB 1.299 20.243 19.000 -0.094 0.000 1.282 183 A HN 1.727 nan 8.150 nan 0.000 0.400 184 A N 0.136 122.954 122.820 -0.004 0.000 4.812 184 A HA 0.612 4.929 4.320 -0.006 0.000 0.246 184 A C 0.189 177.642 177.584 -0.219 0.000 0.986 184 A CA 0.267 52.260 52.037 -0.074 0.000 0.616 184 A CB -0.390 18.540 19.000 -0.117 0.000 1.826 184 A HN 0.962 nan 8.150 nan 0.000 0.887 185 Q N -1.281 118.343 119.800 -0.293 0.000 2.315 185 Q HA -0.324 4.012 4.340 -0.006 0.000 0.214 185 Q C -0.296 175.748 176.000 0.074 0.000 1.003 185 Q CA 2.318 58.074 55.803 -0.079 0.000 1.022 185 Q CB -1.082 27.649 28.738 -0.012 0.000 1.108 185 Q HN 0.829 nan 8.270 nan 0.000 0.481 186 W N -0.539 120.755 121.300 -0.010 0.000 4.233 186 W HA -0.324 4.333 4.660 -0.006 0.000 0.328 186 W C 1.279 177.786 176.519 -0.019 0.000 1.212 186 W CA 1.190 58.523 57.345 -0.020 0.000 0.752 186 W CB -2.132 27.306 29.460 -0.037 0.000 2.277 186 W HN 0.421 nan 8.180 nan 0.000 1.465 187 K N -0.455 120.013 120.400 0.114 0.000 2.426 187 K HA 0.204 4.521 4.320 -0.006 0.000 0.193 187 K C 0.720 177.342 176.600 0.038 0.000 1.028 187 K CA 1.105 57.435 56.287 0.071 0.000 1.047 187 K CB 0.788 33.310 32.500 0.037 0.000 0.821 187 K HN 0.033 nan 8.250 nan 0.000 0.513 188 T N -0.237 114.335 114.554 0.029 0.000 2.916 188 T HA 0.374 4.720 4.350 -0.006 0.000 0.305 188 T C -2.168 172.550 174.700 0.029 0.000 1.119 188 T CA -0.576 61.528 62.100 0.007 0.000 1.008 188 T CB 1.972 70.825 68.868 -0.025 0.000 1.129 188 T HN 0.307 nan 8.240 nan 0.000 0.480 189 D N 0.430 120.845 120.400 0.025 0.000 2.808 189 D HA 0.351 4.988 4.640 -0.006 0.000 0.294 189 D C -0.754 175.567 176.300 0.035 0.000 1.278 189 D CA -0.164 53.870 54.000 0.055 0.000 0.756 189 D CB 1.214 42.065 40.800 0.085 0.000 1.271 189 D HN 0.635 nan 8.370 nan 0.000 0.425 190 S N -0.415 115.317 115.700 0.054 0.000 2.632 190 S HA 0.740 5.206 4.470 -0.006 0.000 0.267 190 S C 0.095 174.692 174.600 -0.005 0.000 1.276 190 S CA -0.424 57.790 58.200 0.025 0.000 0.998 190 S CB 1.339 64.557 63.200 0.030 0.000 0.953 190 S HN 0.704 nan 8.310 nan 0.000 0.547 191 c N 0.085 118.670 118.600 -0.024 0.000 3.292 191 c HA 0.480 5.047 4.570 -0.006 0.000 0.369 191 c C -0.763 173.303 174.090 -0.039 0.000 1.664 191 c CA -0.578 55.734 56.329 -0.029 0.000 1.204 191 c CB 1.218 43.704 42.510 -0.040 0.000 1.978 191 c HN 1.069 nan 8.230 nan 0.000 0.435 192 Q N 0.441 120.222 119.800 -0.032 0.000 2.262 192 Q HA 0.364 4.701 4.340 -0.006 0.000 0.298 192 Q C 1.012 176.921 176.000 -0.151 0.000 1.083 192 Q CA 1.761 57.557 55.803 -0.010 0.000 0.962 192 Q CB 0.062 28.830 28.738 0.051 0.000 1.104 192 Q HN 1.531 nan 8.270 nan 0.000 0.376 193 G N 3.976 112.769 108.800 -0.013 0.000 2.218 193 G HA2 -0.190 3.767 3.960 -0.006 0.000 0.216 193 G HA3 -0.190 3.767 3.960 -0.006 0.000 0.216 193 G C 0.332 175.310 174.900 0.130 0.000 0.994 193 G CA 0.173 45.280 45.100 0.012 0.000 0.637 193 G HN 0.730 nan 8.290 nan 0.000 0.505 194 D N 1.163 121.600 120.400 0.062 0.000 2.350 194 D HA 0.161 4.797 4.640 -0.006 0.000 0.213 194 D C 1.816 178.195 176.300 0.133 0.000 1.031 194 D CA 0.929 54.999 54.000 0.116 0.000 0.861 194 D CB 0.261 41.092 40.800 0.052 0.000 0.926 194 D HN 0.692 nan 8.370 nan 0.000 0.520 195 S N -0.642 115.119 115.700 0.103 0.000 2.563 195 S HA 0.281 4.748 4.470 -0.006 0.000 0.284 195 S C 1.511 176.114 174.600 0.004 0.000 1.331 195 S CA 0.415 58.661 58.200 0.076 0.000 1.047 195 S CB 1.399 64.669 63.200 0.117 0.000 0.859 195 S HN 0.359 nan 8.310 nan 0.000 0.514 196 G N 2.069 110.872 108.800 0.004 0.000 2.284 196 G HA2 -0.144 3.812 3.960 -0.006 0.000 0.247 196 G HA3 -0.144 3.812 3.960 -0.006 0.000 0.247 196 G C 0.630 175.583 174.900 0.088 0.000 1.012 196 G CA 0.175 45.272 45.100 -0.006 0.000 0.618 196 G HN 1.514 nan 8.290 nan 0.000 0.521 197 G N 1.101 110.007 108.800 0.177 0.000 2.667 197 G HA2 0.540 4.497 3.960 -0.006 0.000 0.250 197 G HA3 0.540 4.497 3.960 -0.006 0.000 0.250 197 G C -1.877 173.192 174.900 0.281 0.000 1.212 197 G CA -0.056 45.227 45.100 0.303 0.000 0.874 197 G HN 0.407 nan 8.290 nan 0.000 0.561 198 P HA 0.269 nan 4.420 nan 0.000 0.284 198 P C -0.998 176.432 177.300 0.217 0.000 1.253 198 P CA -0.526 62.745 63.100 0.285 0.000 0.800 198 P CB 1.900 33.850 31.700 0.416 0.000 0.961 199 L N 4.805 126.098 121.223 0.116 0.000 2.295 199 L HA 0.392 4.729 4.340 -0.006 0.000 0.281 199 L C -1.106 175.749 176.870 -0.025 0.000 1.018 199 L CA -0.585 54.230 54.840 -0.041 0.000 0.841 199 L CB 1.152 43.040 42.059 -0.286 0.000 1.218 199 L HN 0.048 nan 8.230 nan 0.000 0.424 200 V N 4.563 124.485 119.914 0.013 0.000 2.459 200 V HA 0.582 4.699 4.120 -0.006 0.000 0.295 200 V C -0.254 175.829 176.094 -0.019 0.000 1.029 200 V CA -0.371 61.934 62.300 0.008 0.000 0.874 200 V CB 1.433 33.324 31.823 0.114 0.000 0.985 200 V HN 0.928 nan 8.190 nan 0.000 0.438 201 c N 2.207 120.781 118.600 -0.044 0.000 2.848 201 c HA 0.646 5.213 4.570 -0.006 0.000 0.317 201 c C 0.472 174.540 174.090 -0.037 0.000 1.260 201 c CA -0.819 55.486 56.329 -0.041 0.000 1.656 201 c CB 1.982 44.460 42.510 -0.053 0.000 2.174 201 c HN 0.764 nan 8.230 nan 0.000 0.479 202 S N 0.799 116.482 115.700 -0.028 0.000 2.404 202 S HA 0.391 4.858 4.470 -0.006 0.000 0.309 202 S C 0.205 174.789 174.600 -0.027 0.000 1.076 202 S CA -0.475 57.711 58.200 -0.024 0.000 1.095 202 S CB -0.218 62.974 63.200 -0.012 0.000 0.972 202 S HN 0.608 nan 8.310 nan 0.000 0.484 203 L N 4.515 125.721 121.223 -0.029 0.000 2.933 203 L HA 0.155 4.491 4.340 -0.006 0.000 0.258 203 L C 0.157 177.016 176.870 -0.019 0.000 1.253 203 L CA -0.121 54.705 54.840 -0.024 0.000 1.096 203 L CB -0.746 41.300 42.059 -0.022 0.000 1.432 203 L HN 0.695 nan 8.230 nan 0.000 0.418 204 Q N 0.511 120.299 119.800 -0.019 0.000 2.397 204 Q HA -0.202 4.135 4.340 -0.006 0.000 0.352 204 Q C 0.861 176.854 176.000 -0.012 0.000 1.363 204 Q CA 0.945 56.738 55.803 -0.016 0.000 0.937 204 Q CB -1.580 27.148 28.738 -0.017 0.000 1.084 204 Q HN 0.812 nan 8.270 nan 0.000 0.314 205 G N 0.764 109.558 108.800 -0.009 0.000 2.352 205 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.204 205 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.204 205 G C 0.073 174.969 174.900 -0.007 0.000 1.004 205 G CA 0.070 45.167 45.100 -0.006 0.000 0.648 205 G HN 0.567 nan 8.290 nan 0.000 0.491 206 R N 0.223 120.714 120.500 -0.016 0.000 2.584 206 R HA 0.608 4.944 4.340 -0.006 0.000 0.276 206 R C -0.216 176.056 176.300 -0.046 0.000 1.046 206 R CA -0.989 55.095 56.100 -0.027 0.000 0.906 206 R CB 0.643 30.924 30.300 -0.033 0.000 1.215 206 R HN 0.064 nan 8.270 nan 0.000 0.449 207 M N 2.747 122.311 119.600 -0.061 0.000 2.238 207 M HA 0.177 4.654 4.480 -0.006 0.000 0.350 207 M C -0.460 175.733 176.300 -0.179 0.000 1.321 207 M CA 0.691 55.929 55.300 -0.102 0.000 1.097 207 M CB 0.861 33.395 32.600 -0.110 0.000 1.713 207 M HN 0.601 nan 8.290 nan 0.000 0.455 208 T N 3.782 118.240 114.554 -0.160 0.000 2.912 208 T HA 0.362 4.709 4.350 -0.006 0.000 0.299 208 T C -0.456 174.149 174.700 -0.159 0.000 1.052 208 T CA -0.730 61.275 62.100 -0.158 0.000 0.996 208 T CB 2.074 70.890 68.868 -0.088 0.000 1.070 208 T HN 0.516 nan 8.240 nan 0.000 0.465 209 L N 3.920 125.044 121.223 -0.165 0.000 2.404 209 L HA 0.261 4.598 4.340 -0.006 0.000 0.277 209 L C 1.050 177.891 176.870 -0.049 0.000 1.184 209 L CA 0.656 55.428 54.840 -0.113 0.000 1.013 209 L CB -0.755 41.239 42.059 -0.108 0.000 1.318 209 L HN 0.789 nan 8.230 nan 0.000 0.435 210 T N 2.549 117.074 114.554 -0.047 0.000 2.896 210 T HA 0.135 4.482 4.350 -0.006 0.000 0.263 210 T C 0.831 175.522 174.700 -0.016 0.000 1.050 210 T CA 0.951 63.031 62.100 -0.034 0.000 1.140 210 T CB 0.242 69.075 68.868 -0.059 0.000 0.877 210 T HN 0.720 nan 8.240 nan 0.000 0.457 211 G N -0.264 108.528 108.800 -0.014 0.000 2.708 211 G HA2 0.680 4.636 3.960 -0.006 0.000 0.289 211 G HA3 0.680 4.636 3.960 -0.006 0.000 0.289 211 G C -1.868 173.108 174.900 0.126 0.000 1.416 211 G CA -0.815 44.314 45.100 0.049 0.000 0.829 211 G HN 0.250 nan 8.290 nan 0.000 0.480 212 I N 0.700 121.385 120.570 0.190 0.000 2.466 212 I HA 0.250 4.417 4.170 -0.006 0.000 0.289 212 I C -0.003 176.246 176.117 0.220 0.000 1.026 212 I CA -1.016 60.392 61.300 0.179 0.000 1.078 212 I CB 2.320 40.358 38.000 0.063 0.000 1.249 212 I HN 0.156 nan 8.210 nan 0.000 0.429 213 V N 5.225 125.272 119.914 0.222 0.000 2.539 213 V HA -0.061 4.056 4.120 -0.006 0.000 0.300 213 V C 0.893 176.970 176.094 -0.029 0.000 1.019 213 V CA 0.865 63.149 62.300 -0.027 0.000 1.160 213 V CB 0.728 32.584 31.823 0.055 0.000 0.901 213 V HN 0.982 nan 8.190 nan 0.000 0.481 214 S N 5.198 120.807 115.700 -0.151 0.000 3.066 214 S HA 0.333 4.800 4.470 -0.006 0.000 0.235 214 S C 0.021 174.751 174.600 0.217 0.000 0.995 214 S CA 0.023 58.304 58.200 0.134 0.000 0.835 214 S CB 0.532 63.834 63.200 0.169 0.000 0.814 214 S HN 0.878 nan 8.310 nan 0.000 0.594 215 W N 0.024 121.197 121.300 -0.210 0.000 2.961 215 W HA 0.654 5.310 4.660 -0.006 0.000 0.368 215 W C -0.635 175.707 176.519 -0.294 0.000 1.213 215 W CA -0.581 56.598 57.345 -0.277 0.000 1.173 215 W CB 0.431 29.610 29.460 -0.468 0.000 1.487 215 W HN 0.623 nan 8.180 nan 0.000 0.585 216 G N 0.980 109.815 108.800 0.059 0.000 2.442 216 G HA2 0.387 4.343 3.960 -0.006 0.000 0.296 216 G HA3 0.387 4.343 3.960 -0.006 0.000 0.296 216 G C -2.054 172.944 174.900 0.162 0.000 1.564 216 G CA -1.222 43.843 45.100 -0.058 0.000 0.828 216 G HN 0.745 nan 8.290 nan 0.000 0.571 220 c N -0.466 118.152 118.600 0.029 0.000 2.686 220 c HA 0.758 5.325 4.570 -0.006 0.000 0.318 220 c C 0.956 175.071 174.090 0.041 0.000 1.160 220 c CA 0.493 56.842 56.329 0.034 0.000 1.396 220 c CB 0.494 43.018 42.510 0.022 0.000 1.924 220 c HN 2.559 nan 8.230 nan 0.000 0.471 221 A N 2.444 125.310 122.820 0.076 0.000 2.745 221 A HA -0.175 4.141 4.320 -0.006 0.000 0.296 221 A C 0.195 177.824 177.584 0.076 0.000 1.500 221 A CA 1.517 53.621 52.037 0.112 0.000 0.766 221 A CB -1.887 17.161 19.000 0.079 0.000 1.030 221 A HN 0.834 nan 8.150 nan 0.000 0.489 222 L N -1.678 119.547 121.223 0.003 0.000 2.644 222 L HA 0.309 4.646 4.340 -0.006 0.000 0.213 222 L C 1.403 177.980 176.870 -0.487 0.000 1.622 222 L CA -0.258 54.485 54.840 -0.162 0.000 2.969 222 L CB -0.362 41.604 42.059 -0.155 0.000 2.760 222 L HN 0.318 nan 8.230 nan 0.000 0.871 223 D N 0.979 120.055 120.400 -2.207 0.000 3.044 223 D HA -0.191 4.445 4.640 -0.006 0.000 0.205 223 D C -0.169 175.362 176.300 -1.281 0.000 1.166 223 D CA 1.247 54.259 54.000 -1.646 0.000 0.701 223 D CB -0.619 39.562 40.800 -1.032 0.000 1.028 223 D HN 0.156 nan 8.370 nan 0.000 0.396 224 K N -0.140 119.709 120.400 -0.917 0.000 2.753 224 K HA 0.318 4.635 4.320 -0.006 0.000 0.185 224 K C -2.531 174.043 176.600 -0.044 0.000 1.071 224 K CA -1.627 54.336 56.287 -0.541 0.000 0.999 224 K CB 1.633 33.963 32.500 -0.284 0.000 1.244 224 K HN 0.030 nan 8.250 nan 0.000 0.594 225 P HA 0.040 nan 4.420 nan 0.000 0.273 225 P C 0.471 177.909 177.300 0.230 0.000 1.250 225 P CA -0.197 63.109 63.100 0.343 0.000 0.793 225 P CB 0.659 32.584 31.700 0.374 0.000 1.011 226 G N -0.272 108.618 108.800 0.149 0.000 2.415 226 G HA2 0.455 4.412 3.960 -0.006 0.000 0.269 226 G HA3 0.455 4.412 3.960 -0.006 0.000 0.269 226 G C -0.865 173.890 174.900 -0.241 0.000 1.209 226 G CA -0.276 44.772 45.100 -0.087 0.000 0.835 226 G HN 0.317 nan 8.290 nan 0.000 0.534 227 V N 1.966 121.423 119.914 -0.763 0.000 2.513 227 V HA 0.509 4.626 4.120 -0.006 0.000 0.299 227 V C -0.961 174.637 176.094 -0.827 0.000 1.035 227 V CA -0.676 61.125 62.300 -0.831 0.000 0.889 227 V CB 1.078 31.819 31.823 -1.804 0.000 0.988 227 V HN 0.641 nan 8.190 nan 0.000 0.440 228 Y N 0.475 120.626 120.300 -0.248 0.000 2.499 228 Y HA 0.499 5.046 4.550 -0.005 0.000 0.347 228 Y C 0.686 176.542 175.900 -0.074 0.000 0.987 228 Y CA -0.947 57.084 58.100 -0.116 0.000 1.044 228 Y CB 1.821 40.238 38.460 -0.071 0.000 1.245 228 Y HN 0.515 nan 8.280 nan 0.000 0.461 229 T N 2.760 117.366 114.554 0.087 0.000 2.834 229 T HA 0.138 4.485 4.350 -0.006 0.000 0.298 229 T C 0.263 174.995 174.700 0.054 0.000 0.966 229 T CA -0.426 61.684 62.100 0.017 0.000 1.141 229 T CB 0.037 68.822 68.868 -0.138 0.000 0.905 229 T HN 0.406 nan 8.240 nan 0.000 0.535 230 R N 3.937 124.492 120.500 0.091 0.000 2.429 230 R HA 0.192 4.528 4.340 -0.006 0.000 0.302 230 R C 1.107 177.527 176.300 0.200 0.000 1.268 230 R CA -0.261 55.868 56.100 0.050 0.000 1.090 230 R CB -0.340 29.853 30.300 -0.179 0.000 1.102 230 R HN 0.528 nan 8.270 nan 0.000 0.522 231 V N 2.303 122.301 119.914 0.141 0.000 2.380 231 V HA -0.310 3.807 4.120 -0.006 0.000 0.251 231 V C 2.161 178.381 176.094 0.209 0.000 1.063 231 V CA 2.341 64.749 62.300 0.180 0.000 1.055 231 V CB -0.438 31.436 31.823 0.086 0.000 0.657 231 V HN 0.872 nan 8.190 nan 0.000 0.455 232 S N -0.764 115.019 115.700 0.138 0.000 2.537 232 S HA -0.190 4.277 4.470 -0.006 0.000 0.240 232 S C 1.445 176.003 174.600 -0.069 0.000 0.981 232 S CA 1.273 59.519 58.200 0.076 0.000 0.948 232 S CB -0.533 62.713 63.200 0.077 0.000 0.759 232 S HN 0.748 nan 8.310 nan 0.000 0.531 233 H N -0.815 118.104 119.070 -0.252 0.000 2.549 233 H HA 0.429 4.982 4.556 -0.006 0.000 0.279 233 H C -0.265 174.772 175.328 -0.485 0.000 1.018 233 H CA -0.530 55.172 56.048 -0.577 0.000 1.175 233 H CB 0.043 29.461 29.762 -0.574 0.000 1.485 233 H HN 0.516 nan 8.280 nan 0.000 0.543 234 F N -0.598 119.381 119.950 0.048 0.000 2.775 234 F HA 0.213 4.737 4.527 -0.005 0.000 0.313 234 F C 1.226 177.146 175.800 0.200 0.000 1.121 234 F CA -0.034 58.053 58.000 0.146 0.000 1.206 234 F CB 0.312 39.390 39.000 0.130 0.000 1.052 234 F HN 0.025 nan 8.300 nan 0.000 0.524 235 L N 0.601 121.963 121.223 0.232 0.000 2.046 235 L HA -0.126 4.210 4.340 -0.006 0.000 0.208 235 L C -0.430 176.541 176.870 0.167 0.000 1.077 235 L CA 1.451 56.397 54.840 0.176 0.000 0.747 235 L CB -1.631 40.491 42.059 0.104 0.000 0.896 235 L HN 0.083 nan 8.230 nan 0.000 0.432 236 P HA -0.217 nan 4.420 nan 0.000 0.215 236 P C 1.258 178.666 177.300 0.178 0.000 1.157 236 P CA 1.305 64.484 63.100 0.132 0.000 0.863 236 P CB -0.107 31.669 31.700 0.126 0.000 0.787 237 W N 0.451 121.832 121.300 0.134 0.000 2.335 237 W HA -0.171 4.485 4.660 -0.007 0.000 0.311 237 W C 1.979 178.614 176.519 0.194 0.000 1.213 237 W CA 1.481 58.956 57.345 0.216 0.000 1.274 237 W CB -0.825 28.837 29.460 0.336 0.000 1.148 237 W HN -0.203 nan 8.180 nan 0.000 0.498 238 I N 0.155 120.923 120.570 0.330 0.000 2.226 238 I HA -0.314 3.853 4.170 -0.006 0.000 0.245 238 I C 2.704 178.707 176.117 -0.190 0.000 1.100 238 I CA 1.764 63.083 61.300 0.031 0.000 1.374 238 I CB -0.740 37.347 38.000 0.146 0.000 1.057 238 I HN -0.010 nan 8.210 nan 0.000 0.413 239 R N 0.973 121.410 120.500 -0.105 0.000 2.090 239 R HA -0.134 4.203 4.340 -0.006 0.000 0.228 239 R C 2.420 178.578 176.300 -0.236 0.000 1.110 239 R CA 1.676 57.680 56.100 -0.159 0.000 0.973 239 R CB -0.087 30.164 30.300 -0.081 0.000 0.869 239 R HN 0.429 nan 8.270 nan 0.000 0.440 240 S N -0.894 114.651 115.700 -0.259 0.000 2.555 240 S HA -0.063 4.404 4.470 -0.006 0.000 0.230 240 S C 1.159 175.381 174.600 -0.629 0.000 0.978 240 S CA 0.503 58.475 58.200 -0.380 0.000 0.934 240 S CB -0.106 62.877 63.200 -0.362 0.000 0.766 240 S HN 0.439 nan 8.310 nan 0.000 0.533 241 H N -0.010 118.739 119.070 -0.535 0.000 3.046 241 H HA 0.325 4.878 4.556 -0.005 0.000 0.262 241 H C 0.242 175.122 175.328 -0.748 0.000 1.044 241 H CA 0.377 56.037 56.048 -0.648 0.000 1.209 241 H CB 0.682 29.845 29.762 -0.999 0.000 1.507 241 H HN 0.360 nan 8.280 nan 0.000 0.507 242 T N 0.000 114.145 114.554 -0.681 0.000 3.816 242 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 242 T CA 0.000 61.513 62.100 -0.978 0.000 1.349 242 T CB 0.000 68.259 68.868 -1.015 0.000 0.612 242 T HN 0.000 nan 8.240 nan 0.000 0.658