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 1sqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RHRXGXGSVT YVXcXGGSLX MXSPXcXWVI DATA SEQUENCE SATHcFIDYP KKEXDXYIVY LGRSXRXLNS NTQGEMKFEV ENLILHKDYS DATA SEQUENCE ADTLAHHNDI ALLKIRSKEG RcAQPSRTIQ TICLPSMYND PQFGTScEIT DATA SEQUENCE GFGKEQSTDY LYPEQXLKMT VVKLISHREc QQPHYYGSEV TTKMLcAADP DATA SEQUENCE QWKTDScQGD SGGPLVcSLQ GRMTLTGIVS WGRGcALKDK PGVYTRVSHF DATA SEQUENCE LPWIRSHT 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.085 176.117 -0.053 0.000 1.063 1 I CA 0.000 61.268 61.300 -0.054 0.000 1.566 1 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 2 I N 4.659 125.217 120.570 -0.021 0.000 2.395 2 I HA 0.548 4.714 4.170 -0.008 0.000 0.289 2 I C 1.293 177.383 176.117 -0.045 0.000 1.023 2 I CA 0.854 62.144 61.300 -0.017 0.000 1.350 2 I CB 0.452 38.465 38.000 0.022 0.000 1.409 2 I HN 0.898 nan 8.210 nan 0.000 0.507 3 G N 4.869 113.626 108.800 -0.072 0.000 2.528 3 G HA2 0.078 4.034 3.960 -0.008 0.000 0.262 3 G HA3 0.078 4.034 3.960 -0.008 0.000 0.262 3 G C 0.447 175.258 174.900 -0.148 0.000 1.200 3 G CA 0.192 45.237 45.100 -0.092 0.000 0.951 3 G HN 1.652 nan 8.290 nan 0.000 0.566 4 G N -0.533 108.193 108.800 -0.123 0.000 2.569 4 G HA2 0.327 4.283 3.960 -0.008 0.000 0.259 4 G HA3 0.327 4.283 3.960 -0.008 0.000 0.259 4 G C 0.033 174.810 174.900 -0.204 0.000 1.263 4 G CA 1.607 46.620 45.100 -0.144 0.000 0.928 4 G HN 2.514 nan 8.290 nan 0.000 0.572 5 E N -1.409 118.649 120.200 -0.235 0.000 2.433 5 E HA 0.619 4.965 4.350 -0.008 0.000 0.278 5 E C -1.071 175.354 176.600 -0.292 0.000 0.976 5 E CA -1.171 55.067 56.400 -0.271 0.000 0.793 5 E CB 1.052 30.682 29.700 -0.116 0.000 1.311 5 E HN 0.415 nan 8.360 nan 0.000 0.460 6 F N 0.622 120.534 119.950 -0.064 0.000 2.459 6 F HA 0.337 4.859 4.527 -0.008 0.000 0.346 6 F C 1.148 176.893 175.800 -0.091 0.000 1.128 6 F CA 0.733 58.686 58.000 -0.080 0.000 1.268 6 F CB 1.589 40.557 39.000 -0.053 0.000 1.161 6 F HN 0.452 nan 8.300 nan 0.000 0.583 7 T N 0.157 114.758 114.554 0.079 0.000 2.654 7 T HA 0.625 4.971 4.350 -0.008 0.000 0.289 7 T C -0.777 173.899 174.700 -0.039 0.000 1.062 7 T CA -0.420 61.669 62.100 -0.018 0.000 1.041 7 T CB 1.498 70.308 68.868 -0.097 0.000 1.417 7 T HN 0.759 nan 8.240 nan 0.000 0.510 8 T N -0.472 114.042 114.554 -0.066 0.000 2.901 8 T HA 0.524 4.870 4.350 -0.008 0.000 0.293 8 T C 0.986 175.632 174.700 -0.091 0.000 1.084 8 T CA -0.642 61.424 62.100 -0.056 0.000 1.008 8 T CB 1.188 70.041 68.868 -0.026 0.000 1.170 8 T HN 0.376 nan 8.240 nan 0.000 0.509 9 I N 1.408 121.944 120.570 -0.057 0.000 2.454 9 I HA -0.087 4.078 4.170 -0.008 0.000 0.254 9 I C 2.428 178.482 176.117 -0.105 0.000 1.156 9 I CA 1.766 63.026 61.300 -0.066 0.000 1.433 9 I CB -0.572 37.446 38.000 0.030 0.000 1.082 9 I HN 0.936 nan 8.210 nan 0.000 0.432 10 E N -0.597 119.559 120.200 -0.073 0.000 2.265 10 E HA -0.241 4.104 4.350 -0.008 0.000 0.196 10 E C 1.609 178.138 176.600 -0.118 0.000 0.996 10 E CA 1.805 58.161 56.400 -0.074 0.000 0.832 10 E CB -0.757 28.922 29.700 -0.035 0.000 0.756 10 E HN 0.642 nan 8.360 nan 0.000 0.491 11 N N -0.365 118.252 118.700 -0.138 0.000 2.446 11 N HA -0.024 4.712 4.740 -0.008 0.000 0.179 11 N C -0.062 175.275 175.510 -0.288 0.000 1.054 11 N CA 0.388 53.349 53.050 -0.148 0.000 0.905 11 N CB 0.300 38.725 38.487 -0.103 0.000 0.973 11 N HN 0.047 nan 8.380 nan 0.000 0.448 12 Q N -0.505 119.027 119.800 -0.447 0.000 3.484 12 Q HA 0.162 4.497 4.340 -0.008 0.000 0.255 12 Q C -2.188 173.270 176.000 -0.904 0.000 0.909 12 Q CA -1.208 54.056 55.803 -0.900 0.000 0.774 12 Q CB 1.778 30.168 28.738 -0.580 0.000 1.431 12 Q HN 0.106 nan 8.270 nan 0.000 0.423 13 P HA -0.094 nan 4.420 nan 0.000 0.237 13 P C 0.026 177.209 177.300 -0.194 0.000 1.178 13 P CA 0.523 63.396 63.100 -0.378 0.000 0.766 13 P CB 0.018 31.609 31.700 -0.182 0.000 0.876 14 W N -2.350 119.037 121.300 0.146 0.000 3.290 14 W HA 0.365 5.021 4.660 -0.006 0.000 0.287 14 W C 0.283 176.900 176.519 0.164 0.000 1.288 14 W CA -1.086 56.336 57.345 0.128 0.000 1.725 14 W CB -1.397 28.125 29.460 0.104 0.000 1.103 14 W HN -0.271 nan 8.180 nan 0.000 0.670 15 F N 3.079 122.958 119.950 -0.118 0.000 2.467 15 F HA 0.545 5.067 4.527 -0.007 0.000 0.362 15 F C 0.269 176.149 175.800 0.133 0.000 1.090 15 F CA -1.451 56.579 58.000 0.049 0.000 1.202 15 F CB 0.543 39.502 39.000 -0.068 0.000 1.113 15 F HN -0.021 nan 8.300 nan 0.000 0.541 16 A N 5.308 127.752 122.820 -0.628 0.000 2.304 16 A HA 0.787 5.102 4.320 -0.008 0.000 0.323 16 A C -0.858 176.429 177.584 -0.496 0.000 1.195 16 A CA -0.398 51.443 52.037 -0.327 0.000 0.826 16 A CB 0.534 19.453 19.000 -0.135 0.000 1.184 16 A HN 1.090 nan 8.150 nan 0.000 0.496 17 A N 3.347 126.198 122.820 0.053 0.000 2.260 17 A HA 0.635 4.950 4.320 -0.008 0.000 0.312 17 A C -0.316 177.438 177.584 0.283 0.000 1.321 17 A CA -0.279 51.960 52.037 0.337 0.000 0.928 17 A CB -0.236 19.169 19.000 0.675 0.000 1.158 17 A HN 0.724 nan 8.150 nan 0.000 0.542 18 I N 3.159 123.709 120.570 -0.034 0.000 2.321 18 I HA 0.379 4.544 4.170 -0.008 0.000 0.291 18 I C -0.925 175.097 176.117 -0.158 0.000 0.998 18 I CA -0.404 60.917 61.300 0.035 0.000 1.227 18 I CB 0.875 38.912 38.000 0.062 0.000 1.368 18 I HN 0.603 nan 8.210 nan 0.000 0.466 19 Y N 4.714 125.111 120.300 0.160 0.000 2.587 19 Y HA 0.662 5.208 4.550 -0.008 0.000 0.337 19 Y C 0.035 175.992 175.900 0.094 0.000 1.065 19 Y CA -1.101 57.079 58.100 0.133 0.000 1.126 19 Y CB 1.458 40.048 38.460 0.216 0.000 1.279 19 Y HN 0.444 nan 8.280 nan 0.000 0.489 20 R N 1.728 122.315 120.500 0.144 0.000 2.561 20 R HA 0.515 4.851 4.340 -0.008 0.000 0.297 20 R C -1.110 175.083 176.300 -0.178 0.000 0.969 20 R CA -0.968 55.012 56.100 -0.201 0.000 0.879 20 R CB 1.252 31.280 30.300 -0.454 0.000 1.178 20 R HN 0.894 nan 8.270 nan 0.000 0.445 21 R N 2.661 123.026 120.500 -0.226 0.000 2.349 21 R HA 0.336 4.671 4.340 -0.008 0.000 0.299 21 R C -1.027 175.139 176.300 -0.223 0.000 1.027 21 R CA -0.602 55.435 56.100 -0.104 0.000 0.958 21 R CB 1.047 31.309 30.300 -0.064 0.000 1.047 21 R HN 0.578 nan 8.270 nan 0.000 0.468 22 H N 1.057 120.089 119.070 -0.063 0.000 2.567 22 H HA 0.363 4.914 4.556 -0.007 0.000 0.345 22 H C 0.085 175.395 175.328 -0.031 0.000 1.169 22 H CA -0.787 55.226 56.048 -0.057 0.000 1.227 22 H CB 1.239 30.973 29.762 -0.047 0.000 1.607 22 H HN 0.492 nan 8.280 nan 0.000 0.534 28 S N 0.323 116.054 115.700 0.052 0.000 2.580 28 S HA 0.687 5.152 4.470 -0.008 0.000 0.274 28 S C -0.123 174.564 174.600 0.145 0.000 1.329 28 S CA -0.378 57.849 58.200 0.045 0.000 1.036 28 S CB 2.231 65.407 63.200 -0.039 0.000 0.919 28 S HN 0.549 nan 8.310 nan 0.000 0.515 29 V N 2.574 122.569 119.914 0.134 0.000 2.604 29 V HA 0.745 4.861 4.120 -0.008 0.000 0.305 29 V C 0.306 176.556 176.094 0.259 0.000 1.043 29 V CA -0.506 61.916 62.300 0.203 0.000 0.888 29 V CB 1.603 33.495 31.823 0.115 0.000 0.995 29 V HN 1.203 nan 8.190 nan 0.000 0.429 30 T N 0.957 115.727 114.554 0.360 0.000 2.906 30 T HA 0.617 4.963 4.350 -0.008 0.000 0.295 30 T C -0.906 174.040 174.700 0.410 0.000 1.075 30 T CA -0.668 61.646 62.100 0.356 0.000 1.005 30 T CB 1.607 70.645 68.868 0.283 0.000 1.136 30 T HN 0.478 nan 8.240 nan 0.000 0.498 31 Y N 1.678 122.099 120.300 0.201 0.000 2.346 31 Y HA 0.529 5.075 4.550 -0.007 0.000 0.330 31 Y C -0.227 175.706 175.900 0.056 0.000 1.178 31 Y CA 0.017 58.074 58.100 -0.072 0.000 1.331 31 Y CB 0.577 38.961 38.460 -0.127 0.000 1.253 31 Y HN 0.648 nan 8.280 nan 0.000 0.529 37 G N -1.427 107.229 108.800 -0.241 0.000 2.600 37 G HA2 0.687 4.643 3.960 -0.008 0.000 0.293 37 G HA3 0.687 4.643 3.960 -0.008 0.000 0.293 37 G C -1.355 173.513 174.900 -0.054 0.000 1.408 37 G CA 0.049 45.105 45.100 -0.073 0.000 0.782 37 G HN 1.224 nan 8.290 nan 0.000 0.482 38 S N -0.593 115.147 115.700 0.067 0.000 2.557 38 S HA 0.606 5.072 4.470 -0.008 0.000 0.291 38 S C -0.410 174.268 174.600 0.131 0.000 1.116 38 S CA -0.462 57.838 58.200 0.166 0.000 0.992 38 S CB 1.824 65.139 63.200 0.193 0.000 1.028 38 S HN 0.722 nan 8.310 nan 0.000 0.484 49 V N 5.114 125.123 119.914 0.157 0.000 2.513 49 V HA 0.546 4.662 4.120 -0.008 0.000 0.299 49 V C -0.330 175.829 176.094 0.108 0.000 1.035 49 V CA -0.960 61.385 62.300 0.075 0.000 0.889 49 V CB 1.846 33.657 31.823 -0.020 0.000 0.988 49 V HN 0.485 nan 8.190 nan 0.000 0.440 50 I N 3.461 124.087 120.570 0.095 0.000 2.441 50 I HA 0.673 4.838 4.170 -0.008 0.000 0.295 50 I C 0.106 176.275 176.117 0.087 0.000 0.994 50 I CA 0.526 61.885 61.300 0.098 0.000 1.144 50 I CB 1.867 39.925 38.000 0.096 0.000 1.314 50 I HN 0.762 nan 8.210 nan 0.000 0.445 51 S N 4.546 120.304 115.700 0.097 0.000 3.144 51 S HA 0.836 5.301 4.470 -0.008 0.000 0.325 51 S C -1.255 173.383 174.600 0.062 0.000 1.161 51 S CA -0.292 57.969 58.200 0.102 0.000 0.920 51 S CB 1.427 64.757 63.200 0.216 0.000 1.340 51 S HN 0.729 nan 8.310 nan 0.000 0.681 52 A N 0.991 123.811 122.820 0.001 0.000 2.303 52 A HA 0.578 4.893 4.320 -0.008 0.000 0.320 52 A C 0.796 178.303 177.584 -0.130 0.000 1.192 52 A CA -0.245 51.726 52.037 -0.110 0.000 0.821 52 A CB 0.585 19.416 19.000 -0.282 0.000 1.188 52 A HN 0.713 nan 8.150 nan 0.000 0.492 53 T N 1.256 115.746 114.554 -0.106 0.000 2.778 53 T HA -0.191 4.155 4.350 -0.008 0.000 0.269 53 T C 1.748 176.217 174.700 -0.386 0.000 1.050 53 T CA 2.154 64.147 62.100 -0.179 0.000 1.137 53 T CB -0.537 68.140 68.868 -0.318 0.000 0.860 53 T HN 0.907 nan 8.240 nan 0.000 0.468 54 H N -0.556 118.267 119.070 -0.411 0.000 2.489 54 H HA -0.051 4.501 4.556 -0.007 0.000 0.295 54 H C 1.878 177.070 175.328 -0.226 0.000 1.082 54 H CA 1.202 57.108 56.048 -0.238 0.000 1.295 54 H CB -0.874 28.990 29.762 0.169 0.000 1.380 54 H HN 0.398 nan 8.280 nan 0.000 0.548 55 c N 0.165 118.340 118.600 -0.710 0.000 2.468 55 c HA 0.036 4.601 4.570 -0.008 0.000 0.277 55 c C 1.616 175.181 174.090 -0.876 0.000 1.400 55 c CA 0.289 56.078 56.329 -0.899 0.000 1.770 55 c CB -1.143 40.497 42.510 -1.450 0.000 1.905 55 c HN 0.539 nan 8.230 nan 0.000 0.519 56 F N -1.657 118.256 119.950 -0.060 0.000 2.789 56 F HA 0.297 4.819 4.527 -0.007 0.000 0.320 56 F C 1.664 177.497 175.800 0.055 0.000 1.079 56 F CA -0.451 57.564 58.000 0.026 0.000 1.205 56 F CB -0.770 38.122 39.000 -0.181 0.000 1.046 56 F HN -0.061 nan 8.300 nan 0.000 0.586 57 I N 1.341 121.962 120.570 0.085 0.000 2.300 57 I HA -0.301 3.865 4.170 -0.008 0.000 0.252 57 I C 1.522 177.658 176.117 0.032 0.000 1.119 57 I CA 1.904 63.221 61.300 0.029 0.000 1.384 57 I CB -0.338 37.614 38.000 -0.081 0.000 1.062 57 I HN -0.012 nan 8.210 nan 0.000 0.426 58 D N -1.308 119.095 120.400 0.004 0.000 2.348 58 D HA -0.014 4.621 4.640 -0.008 0.000 0.211 58 D C -0.128 175.838 176.300 -0.556 0.000 0.998 58 D CA 0.821 54.675 54.000 -0.244 0.000 0.873 58 D CB 0.051 40.679 40.800 -0.288 0.000 0.925 58 D HN 0.409 nan 8.370 nan 0.000 0.524 59 Y N -0.015 120.376 120.300 0.152 0.000 2.535 59 Y HA 0.250 4.795 4.550 -0.008 0.000 0.351 59 Y C -2.001 174.058 175.900 0.266 0.000 1.050 59 Y CA -1.720 56.479 58.100 0.166 0.000 1.168 59 Y CB 1.483 40.029 38.460 0.143 0.000 1.116 59 Y HN -0.132 nan 8.280 nan 0.000 0.654 60 P HA 0.054 nan 4.420 nan 0.000 0.249 60 P C -0.459 176.955 177.300 0.190 0.000 1.593 60 P CA 0.065 63.293 63.100 0.213 0.000 0.896 60 P CB 0.080 31.851 31.700 0.118 0.000 1.581 61 K N 1.558 122.111 120.400 0.254 0.000 2.292 61 K HA 0.125 4.440 4.320 -0.008 0.000 0.270 61 K C 1.592 178.335 176.600 0.237 0.000 1.062 61 K CA -0.452 55.940 56.287 0.176 0.000 0.916 61 K CB 1.131 33.705 32.500 0.123 0.000 1.166 61 K HN 0.047 nan 8.250 nan 0.000 0.458 62 K N 1.295 121.789 120.400 0.157 0.000 2.160 62 K HA -0.166 4.149 4.320 -0.008 0.000 0.206 62 K C -0.032 176.667 176.600 0.165 0.000 1.047 62 K CA 1.251 57.627 56.287 0.149 0.000 0.930 62 K CB 0.079 32.595 32.500 0.026 0.000 0.720 62 K HN 0.343 nan 8.250 nan 0.000 0.450 68 I N 3.099 123.804 120.570 0.225 0.000 2.436 68 I HA 0.627 4.792 4.170 -0.008 0.000 0.289 68 I C -1.123 175.136 176.117 0.236 0.000 1.010 68 I CA -1.075 60.304 61.300 0.132 0.000 1.098 68 I CB 1.800 39.846 38.000 0.078 0.000 1.266 68 I HN 0.262 nan 8.210 nan 0.000 0.434 69 V N 6.697 126.699 119.914 0.148 0.000 2.448 69 V HA 0.414 4.529 4.120 -0.008 0.000 0.295 69 V C -0.991 175.243 176.094 0.235 0.000 1.025 69 V CA -0.662 61.776 62.300 0.229 0.000 0.859 69 V CB 1.546 33.453 31.823 0.140 0.000 0.988 69 V HN 0.416 nan 8.190 nan 0.000 0.431 70 Y N 4.559 125.054 120.300 0.326 0.000 2.409 70 Y HA 0.726 5.272 4.550 -0.007 0.000 0.339 70 Y C 0.049 176.119 175.900 0.285 0.000 1.033 70 Y CA -0.688 57.597 58.100 0.308 0.000 1.094 70 Y CB 1.767 40.397 38.460 0.283 0.000 1.210 70 Y HN 0.406 nan 8.280 nan 0.000 0.456 71 L N 0.994 122.499 121.223 0.470 0.000 2.341 71 L HA 0.637 4.973 4.340 -0.008 0.000 0.267 71 L C 0.715 177.765 176.870 0.300 0.000 1.009 71 L CA -0.948 54.095 54.840 0.339 0.000 0.819 71 L CB 2.038 44.291 42.059 0.323 0.000 1.323 71 L HN 0.896 nan 8.230 nan 0.000 0.425 72 G N 1.342 110.277 108.800 0.225 0.000 2.198 72 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.260 72 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.260 72 G C 0.064 175.068 174.900 0.173 0.000 1.025 72 G CA 0.491 45.693 45.100 0.170 0.000 0.769 72 G HN 0.677 nan 8.290 nan 0.000 0.507 73 R N 0.096 120.734 120.500 0.229 0.000 2.338 73 R HA 0.660 4.995 4.340 -0.008 0.000 0.317 73 R C 0.237 176.698 176.300 0.269 0.000 0.968 73 R CA -0.133 56.091 56.100 0.205 0.000 0.849 73 R CB 0.948 31.366 30.300 0.196 0.000 1.128 73 R HN 0.139 nan 8.270 nan 0.000 0.448 79 N N 0.770 119.395 118.700 -0.124 0.000 2.646 79 N HA 0.473 5.209 4.740 -0.008 0.000 0.303 79 N C -1.098 174.357 175.510 -0.091 0.000 1.921 79 N CA 0.586 53.577 53.050 -0.099 0.000 0.872 79 N CB 1.249 39.700 38.487 -0.059 0.000 1.327 79 N HN 0.277 nan 8.380 nan 0.000 0.492 80 S N -0.045 115.590 115.700 -0.109 0.000 2.543 80 S HA 0.341 4.807 4.470 -0.008 0.000 0.273 80 S C -0.967 173.575 174.600 -0.097 0.000 1.152 80 S CA -1.010 57.142 58.200 -0.080 0.000 0.910 80 S CB 1.353 64.524 63.200 -0.048 0.000 1.105 80 S HN 0.010 nan 8.310 nan 0.000 0.465 81 N N 2.674 121.329 118.700 -0.075 0.000 2.508 81 N HA 0.183 4.919 4.740 -0.008 0.000 0.253 81 N C -0.369 175.129 175.510 -0.020 0.000 1.145 81 N CA 0.084 53.100 53.050 -0.056 0.000 0.973 81 N CB 0.574 39.047 38.487 -0.023 0.000 1.305 81 N HN 0.656 nan 8.380 nan 0.000 0.506 82 T N 1.880 116.427 114.554 -0.011 0.000 2.928 82 T HA -0.021 4.324 4.350 -0.008 0.000 0.305 82 T C 0.702 175.418 174.700 0.026 0.000 1.035 82 T CA -0.310 61.798 62.100 0.015 0.000 1.145 82 T CB 0.255 69.145 68.868 0.037 0.000 0.963 82 T HN 0.410 nan 8.240 nan 0.000 0.545 83 Q N 1.657 121.469 119.800 0.020 0.000 2.283 83 Q HA 0.376 4.711 4.340 -0.008 0.000 0.301 83 Q C 1.252 177.272 176.000 0.033 0.000 1.063 83 Q CA 0.493 56.309 55.803 0.022 0.000 0.952 83 Q CB -0.484 28.263 28.738 0.015 0.000 1.166 83 Q HN 0.942 nan 8.270 nan 0.000 0.381 84 G N 0.764 109.586 108.800 0.036 0.000 2.176 84 G HA2 -0.348 3.607 3.960 -0.008 0.000 0.253 84 G HA3 -0.348 3.607 3.960 -0.008 0.000 0.253 84 G C 0.011 174.953 174.900 0.070 0.000 0.979 84 G CA 0.151 45.278 45.100 0.046 0.000 0.641 84 G HN 1.015 nan 8.290 nan 0.000 0.530 85 E N 0.345 120.597 120.200 0.087 0.000 2.409 85 E HA 0.590 4.935 4.350 -0.008 0.000 0.257 85 E C 0.085 176.756 176.600 0.119 0.000 1.150 85 E CA -0.273 56.213 56.400 0.143 0.000 0.942 85 E CB 0.503 30.311 29.700 0.179 0.000 0.979 85 E HN 0.150 nan 8.360 nan 0.000 0.447 86 M N 1.446 121.132 119.600 0.144 0.000 2.386 86 M HA 0.326 4.802 4.480 -0.008 0.000 0.293 86 M C -0.798 175.401 176.300 -0.169 0.000 1.120 86 M CA -0.648 54.615 55.300 -0.060 0.000 0.909 86 M CB 1.924 34.479 32.600 -0.076 0.000 1.661 86 M HN 0.640 nan 8.290 nan 0.000 0.452 87 K N 1.828 121.940 120.400 -0.479 0.000 2.164 87 K HA 0.838 5.154 4.320 -0.008 0.000 0.258 87 K C -1.776 174.377 176.600 -0.744 0.000 0.951 87 K CA -0.184 55.739 56.287 -0.607 0.000 0.844 87 K CB 1.462 33.612 32.500 -0.583 0.000 1.099 87 K HN 0.467 nan 8.250 nan 0.000 0.435 88 F N 0.553 120.370 119.950 -0.222 0.000 2.643 88 F HA 0.386 4.909 4.527 -0.006 0.000 0.314 88 F C -0.031 175.695 175.800 -0.123 0.000 1.096 88 F CA -0.875 57.042 58.000 -0.138 0.000 0.953 88 F CB 1.902 40.844 39.000 -0.097 0.000 1.345 88 F HN 0.460 nan 8.300 nan 0.000 0.468 89 E N -0.066 120.206 120.200 0.120 0.000 2.264 89 E HA 0.658 5.004 4.350 -0.008 0.000 0.260 89 E C -1.495 175.126 176.600 0.034 0.000 0.961 89 E CA -1.140 55.292 56.400 0.053 0.000 0.834 89 E CB 2.539 32.246 29.700 0.013 0.000 1.230 89 E HN 0.229 nan 8.360 nan 0.000 0.412 90 V N 1.882 121.800 119.914 0.007 0.000 2.333 90 V HA 0.042 4.157 4.120 -0.008 0.000 0.274 90 V C 1.017 177.066 176.094 -0.076 0.000 1.028 90 V CA 0.056 62.320 62.300 -0.061 0.000 0.851 90 V CB 0.986 32.768 31.823 -0.068 0.000 1.000 90 V HN 0.779 nan 8.190 nan 0.000 0.456 91 E N 4.083 124.204 120.200 -0.131 0.000 2.216 91 E HA -0.061 4.284 4.350 -0.008 0.000 0.192 91 E C 0.609 177.132 176.600 -0.128 0.000 0.988 91 E CA 0.510 56.832 56.400 -0.130 0.000 0.834 91 E CB 0.335 29.929 29.700 -0.176 0.000 0.772 91 E HN 0.687 nan 8.360 nan 0.000 0.479 92 N N -0.001 118.601 118.700 -0.164 0.000 2.493 92 N HA 0.141 4.877 4.740 -0.008 0.000 0.279 92 N C -2.264 173.191 175.510 -0.091 0.000 1.082 92 N CA -0.596 52.394 53.050 -0.100 0.000 0.963 92 N CB 1.538 39.986 38.487 -0.064 0.000 1.627 92 N HN 0.050 nan 8.380 nan 0.000 0.499 93 L N 4.999 126.176 121.223 -0.076 0.000 2.294 93 L HA 0.660 4.996 4.340 -0.008 0.000 0.283 93 L C -1.103 175.740 176.870 -0.046 0.000 1.015 93 L CA -0.381 54.376 54.840 -0.140 0.000 0.831 93 L CB 0.445 42.379 42.059 -0.208 0.000 1.217 93 L HN 0.539 nan 8.230 nan 0.000 0.420 94 I N 6.461 127.034 120.570 0.004 0.000 2.330 94 I HA 0.341 4.506 4.170 -0.008 0.000 0.289 94 I C -0.639 175.535 176.117 0.094 0.000 1.001 94 I CA -0.478 60.850 61.300 0.047 0.000 1.193 94 I CB 1.243 39.257 38.000 0.023 0.000 1.345 94 I HN 0.474 nan 8.210 nan 0.000 0.461 95 L N 5.452 126.738 121.223 0.105 0.000 2.325 95 L HA 0.412 4.748 4.340 -0.008 0.000 0.278 95 L C 0.014 177.009 176.870 0.207 0.000 1.023 95 L CA -0.906 54.012 54.840 0.131 0.000 0.811 95 L CB 1.460 43.561 42.059 0.071 0.000 1.249 95 L HN 0.530 nan 8.230 nan 0.000 0.431 96 H N 2.189 121.288 119.070 0.049 0.000 2.929 96 H HA -0.008 4.543 4.556 -0.007 0.000 0.317 96 H C 0.971 176.352 175.328 0.089 0.000 1.031 96 H CA -0.032 55.989 56.048 -0.045 0.000 1.466 96 H CB 0.939 30.381 29.762 -0.533 0.000 1.482 96 H HN 0.546 nan 8.280 nan 0.000 0.561 97 K N 2.828 123.311 120.400 0.139 0.000 2.442 97 K HA -0.102 4.213 4.320 -0.008 0.000 0.198 97 K C -0.132 176.634 176.600 0.276 0.000 1.044 97 K CA 1.357 57.766 56.287 0.204 0.000 0.948 97 K CB 0.443 33.031 32.500 0.145 0.000 0.762 97 K HN 0.557 nan 8.250 nan 0.000 0.472 98 D N 0.274 120.949 120.400 0.458 0.000 2.593 98 D HA 0.029 4.664 4.640 -0.008 0.000 0.241 98 D C -0.800 175.586 176.300 0.144 0.000 1.257 98 D CA -0.437 53.716 54.000 0.256 0.000 0.828 98 D CB 0.071 41.011 40.800 0.233 0.000 1.049 98 D HN 0.197 nan 8.370 nan 0.000 0.490 99 Y N 2.597 122.951 120.300 0.089 0.000 2.457 99 Y HA 0.218 4.763 4.550 -0.008 0.000 0.341 99 Y C 0.290 176.216 175.900 0.043 0.000 1.240 99 Y CA 0.073 58.194 58.100 0.035 0.000 1.437 99 Y CB 0.625 39.115 38.460 0.050 0.000 1.328 99 Y HN -0.045 nan 8.280 nan 0.000 0.588 100 S N 3.023 118.089 115.700 -1.057 0.000 2.578 100 S HA 0.816 5.282 4.470 -0.008 0.000 0.272 100 S C -1.716 172.380 174.600 -0.840 0.000 1.145 100 S CA -0.559 57.196 58.200 -0.743 0.000 0.835 100 S CB 0.840 63.864 63.200 -0.292 0.000 1.104 100 S HN 1.425 nan 8.310 nan 0.000 0.458 101 A N 1.659 124.135 122.820 -0.572 0.000 2.359 101 A HA 0.749 5.065 4.320 -0.008 0.000 0.303 101 A C -0.655 176.680 177.584 -0.415 0.000 1.066 101 A CA -0.646 51.013 52.037 -0.630 0.000 0.730 101 A CB 1.052 19.626 19.000 -0.710 0.000 1.211 101 A HN 0.811 nan 8.150 nan 0.000 0.439 102 D N 0.978 121.129 120.400 -0.415 0.000 2.507 102 D HA 0.279 4.915 4.640 -0.008 0.000 0.280 102 D C 1.108 177.211 176.300 -0.328 0.000 1.219 102 D CA 0.328 54.160 54.000 -0.281 0.000 1.085 102 D CB 1.018 41.706 40.800 -0.187 0.000 1.134 102 D HN 0.504 nan 8.370 nan 0.000 0.583 103 T N -0.217 114.193 114.554 -0.240 0.000 2.833 103 T HA -0.047 4.298 4.350 -0.008 0.000 0.269 103 T C 1.847 176.402 174.700 -0.242 0.000 1.054 103 T CA 1.021 63.002 62.100 -0.197 0.000 1.135 103 T CB 0.137 68.931 68.868 -0.123 0.000 0.869 103 T HN 0.234 nan 8.240 nan 0.000 0.466 104 L N -0.809 120.187 121.223 -0.379 0.000 2.638 104 L HA 0.474 4.809 4.340 -0.008 0.000 0.195 104 L C 1.247 177.442 176.870 -1.124 0.000 1.065 104 L CA -0.168 54.358 54.840 -0.524 0.000 0.859 104 L CB -0.185 41.605 42.059 -0.448 0.000 1.269 104 L HN 0.103 nan 8.230 nan 0.000 0.484 105 A N 0.220 122.209 122.820 -1.384 0.000 2.440 105 A HA 0.302 4.617 4.320 -0.008 0.000 0.251 105 A C -0.726 176.170 177.584 -1.148 0.000 1.089 105 A CA 0.102 51.072 52.037 -1.778 0.000 0.779 105 A CB -0.233 18.160 19.000 -1.011 0.000 1.022 105 A HN 0.319 nan 8.150 nan 0.000 0.492 106 H N 1.818 120.193 119.070 -1.158 0.000 2.469 106 H HA 0.379 4.930 4.556 -0.008 0.000 0.342 106 H C -0.829 174.155 175.328 -0.574 0.000 1.115 106 H CA -0.607 55.077 56.048 -0.606 0.000 1.204 106 H CB 1.321 30.992 29.762 -0.151 0.000 1.492 106 H HN 0.759 nan 8.280 nan 0.000 0.499 107 H N 2.217 121.192 119.070 -0.158 0.000 2.492 107 H HA 0.088 4.639 4.556 -0.008 0.000 0.345 107 H C 0.351 175.633 175.328 -0.078 0.000 1.136 107 H CA -0.707 55.286 56.048 -0.092 0.000 1.202 107 H CB 1.390 31.051 29.762 -0.169 0.000 1.524 107 H HN 0.725 nan 8.280 nan 0.000 0.506 108 N N 1.691 120.417 118.700 0.043 0.000 2.725 108 N HA -0.194 4.542 4.740 -0.008 0.000 0.251 108 N C -0.509 174.908 175.510 -0.154 0.000 1.031 108 N CA 0.608 53.500 53.050 -0.263 0.000 0.720 108 N CB -0.875 37.288 38.487 -0.541 0.000 0.930 108 N HN 0.643 nan 8.380 nan 0.000 0.543 109 D N 1.149 121.543 120.400 -0.010 0.000 2.688 109 D HA 0.367 5.002 4.640 -0.008 0.000 0.228 109 D C 0.030 176.264 176.300 -0.111 0.000 1.116 109 D CA 0.102 54.183 54.000 0.135 0.000 1.023 109 D CB -0.256 40.706 40.800 0.269 0.000 1.100 109 D HN 0.477 nan 8.370 nan 0.000 0.487 110 I N 0.670 121.087 120.570 -0.255 0.000 2.692 110 I HA 0.636 4.801 4.170 -0.008 0.000 0.293 110 I C -1.691 174.325 176.117 -0.168 0.000 1.200 110 I CA -0.606 60.507 61.300 -0.313 0.000 1.036 110 I CB 1.688 39.261 38.000 -0.711 0.000 1.258 110 I HN 0.178 nan 8.210 nan 0.000 0.421 111 A N 7.328 130.166 122.820 0.030 0.000 2.539 111 A HA 0.852 5.167 4.320 -0.008 0.000 0.296 111 A C -2.067 175.617 177.584 0.165 0.000 1.073 111 A CA -0.543 51.581 52.037 0.145 0.000 0.700 111 A CB 1.862 20.929 19.000 0.112 0.000 1.296 111 A HN 0.633 nan 8.150 nan 0.000 0.405 112 L N 1.051 122.365 121.223 0.153 0.000 2.362 112 L HA 0.572 4.907 4.340 -0.008 0.000 0.275 112 L C -1.512 175.442 176.870 0.140 0.000 0.998 112 L CA -0.697 54.236 54.840 0.155 0.000 0.820 112 L CB 1.944 44.036 42.059 0.054 0.000 1.270 112 L HN 0.574 nan 8.230 nan 0.000 0.415 113 L N 4.011 125.302 121.223 0.114 0.000 2.318 113 L HA 0.388 4.724 4.340 -0.008 0.000 0.277 113 L C -0.053 176.738 176.870 -0.131 0.000 1.008 113 L CA -0.152 54.639 54.840 -0.082 0.000 0.846 113 L CB 1.429 43.350 42.059 -0.230 0.000 1.220 113 L HN 0.384 nan 8.230 nan 0.000 0.423 114 K N 4.765 124.909 120.400 -0.427 0.000 2.349 114 K HA 0.473 4.789 4.320 -0.008 0.000 0.288 114 K C -0.288 176.006 176.600 -0.510 0.000 1.058 114 K CA -0.300 55.405 56.287 -0.970 0.000 0.953 114 K CB 0.512 32.220 32.500 -1.320 0.000 0.997 114 K HN 0.649 nan 8.250 nan 0.000 0.477 115 I N 0.873 121.167 120.570 -0.461 0.000 2.676 115 I HA 0.620 4.785 4.170 -0.008 0.000 0.309 115 I C -0.531 175.465 176.117 -0.202 0.000 0.990 115 I CA -1.087 60.024 61.300 -0.315 0.000 1.168 115 I CB 1.739 39.438 38.000 -0.503 0.000 1.343 115 I HN 0.601 nan 8.210 nan 0.000 0.482 116 R N 2.639 123.159 120.500 0.033 0.000 2.536 116 R HA 0.359 4.695 4.340 -0.008 0.000 0.269 116 R C -0.819 175.641 176.300 0.267 0.000 1.113 116 R CA -0.350 55.829 56.100 0.132 0.000 0.948 116 R CB 1.958 32.252 30.300 -0.011 0.000 1.237 116 R HN 1.054 nan 8.270 nan 0.000 0.441 117 S N 2.352 118.197 115.700 0.242 0.000 2.626 117 S HA 0.156 4.621 4.470 -0.008 0.000 0.257 117 S C 0.821 175.395 174.600 -0.043 0.000 1.288 117 S CA -0.582 57.593 58.200 -0.041 0.000 0.980 117 S CB 1.030 64.131 63.200 -0.165 0.000 0.975 117 S HN 0.750 nan 8.310 nan 0.000 0.577 118 K N 0.135 120.478 120.400 -0.095 0.000 2.280 118 K HA -0.068 4.247 4.320 -0.008 0.000 0.202 118 K C 1.301 177.874 176.600 -0.046 0.000 1.047 118 K CA 1.336 57.584 56.287 -0.065 0.000 0.942 118 K CB -0.190 32.262 32.500 -0.080 0.000 0.739 118 K HN 0.581 nan 8.250 nan 0.000 0.457 119 E N -0.873 119.299 120.200 -0.048 0.000 2.489 119 E HA 0.035 4.381 4.350 -0.008 0.000 0.193 119 E C 0.785 177.374 176.600 -0.018 0.000 1.057 119 E CA 0.481 56.862 56.400 -0.032 0.000 0.866 119 E CB 0.636 30.315 29.700 -0.034 0.000 0.916 119 E HN 0.412 nan 8.360 nan 0.000 0.500 120 G N 0.870 109.664 108.800 -0.011 0.000 2.141 120 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.231 120 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.231 120 G C 0.116 175.021 174.900 0.007 0.000 0.984 120 G CA -0.073 45.023 45.100 -0.005 0.000 0.660 120 G HN 0.182 nan 8.290 nan 0.000 0.525 121 R N -0.948 119.572 120.500 0.033 0.000 2.643 121 R HA 0.711 5.046 4.340 -0.008 0.000 0.272 121 R C 0.609 176.985 176.300 0.127 0.000 0.995 121 R CA -0.298 55.836 56.100 0.058 0.000 1.032 121 R CB 1.100 31.434 30.300 0.057 0.000 1.126 121 R HN 0.224 nan 8.270 nan 0.000 0.505 122 c N 0.563 119.212 118.600 0.082 0.000 2.590 122 c HA 0.556 5.122 4.570 -0.008 0.000 0.354 122 c C 0.926 175.124 174.090 0.180 0.000 1.622 122 c CA -0.629 55.729 56.329 0.048 0.000 2.050 122 c CB 0.611 43.087 42.510 -0.058 0.000 1.960 122 c HN 0.845 nan 8.230 nan 0.000 0.550 123 A N 0.605 123.442 122.820 0.028 0.000 2.445 123 A HA 0.410 4.726 4.320 -0.008 0.000 0.242 123 A C -0.187 177.487 177.584 0.149 0.000 1.075 123 A CA 0.296 52.430 52.037 0.163 0.000 0.777 123 A CB 0.035 19.019 19.000 -0.027 0.000 1.013 123 A HN 0.780 nan 8.150 nan 0.000 0.493 124 Q N 2.154 122.063 119.800 0.181 0.000 2.400 124 Q HA 0.475 4.810 4.340 -0.008 0.000 0.255 124 Q C -2.607 173.457 176.000 0.107 0.000 1.008 124 Q CA -1.841 54.031 55.803 0.115 0.000 0.841 124 Q CB 0.607 29.404 28.738 0.099 0.000 1.220 124 Q HN 0.487 nan 8.270 nan 0.000 0.474 125 P HA 0.076 nan 4.420 nan 0.000 0.264 125 P C -1.073 176.273 177.300 0.076 0.000 1.183 125 P CA 0.279 63.431 63.100 0.086 0.000 0.763 125 P CB 0.892 32.638 31.700 0.077 0.000 0.807 126 S N 1.605 117.351 115.700 0.076 0.000 2.843 126 S HA 0.402 4.868 4.470 -0.008 0.000 0.301 126 S C 0.870 175.504 174.600 0.057 0.000 1.206 126 S CA -0.877 57.360 58.200 0.063 0.000 0.875 126 S CB 1.198 64.435 63.200 0.062 0.000 1.248 126 S HN 0.275 nan 8.310 nan 0.000 0.555 127 R N 0.153 120.680 120.500 0.045 0.000 2.148 127 R HA 0.008 4.343 4.340 -0.008 0.000 0.227 127 R C 1.418 177.734 176.300 0.026 0.000 1.103 127 R CA 1.907 58.028 56.100 0.035 0.000 0.983 127 R CB -0.501 29.816 30.300 0.027 0.000 0.874 127 R HN 0.861 nan 8.270 nan 0.000 0.451 128 T N -3.012 111.562 114.554 0.034 0.000 3.044 128 T HA 0.351 4.696 4.350 -0.008 0.000 0.260 128 T C 0.528 175.252 174.700 0.041 0.000 1.019 128 T CA -0.340 61.774 62.100 0.023 0.000 0.921 128 T CB 0.298 69.186 68.868 0.035 0.000 1.053 128 T HN -0.036 nan 8.240 nan 0.000 0.533 129 I N 1.882 122.492 120.570 0.065 0.000 2.500 129 I HA 0.502 4.668 4.170 -0.008 0.000 0.286 129 I C -1.133 175.047 176.117 0.106 0.000 1.063 129 I CA -0.729 60.628 61.300 0.095 0.000 1.062 129 I CB 1.811 39.888 38.000 0.130 0.000 1.223 129 I HN 0.038 nan 8.210 nan 0.000 0.435 130 Q N 3.329 123.210 119.800 0.136 0.000 2.435 130 Q HA 0.405 4.741 4.340 -0.008 0.000 0.282 130 Q C -0.504 175.649 176.000 0.255 0.000 1.020 130 Q CA -0.675 55.237 55.803 0.183 0.000 0.820 130 Q CB 2.923 31.783 28.738 0.204 0.000 1.436 130 Q HN 0.792 nan 8.270 nan 0.000 0.395 131 T N -1.623 113.055 114.554 0.207 0.000 2.788 131 T HA 0.655 5.001 4.350 -0.008 0.000 0.287 131 T C 0.136 174.955 174.700 0.199 0.000 1.007 131 T CA -0.523 61.691 62.100 0.190 0.000 1.005 131 T CB 0.695 69.629 68.868 0.111 0.000 1.012 131 T HN 0.451 nan 8.240 nan 0.000 0.530 132 I N -0.289 120.334 120.570 0.088 0.000 2.498 132 I HA 0.582 4.747 4.170 -0.008 0.000 0.290 132 I C 0.266 176.327 176.117 -0.094 0.000 1.032 132 I CA -0.960 60.261 61.300 -0.132 0.000 1.073 132 I CB 0.364 38.108 38.000 -0.428 0.000 1.251 132 I HN 1.241 nan 8.210 nan 0.000 0.426 133 C N 7.235 126.467 119.300 -0.114 0.000 2.652 133 C HA 0.533 4.988 4.460 -0.008 0.000 0.412 133 C C 0.476 175.421 174.990 -0.076 0.000 1.294 133 C CA -0.231 58.743 59.018 -0.073 0.000 2.127 133 C CB -0.461 27.236 27.740 -0.071 0.000 2.691 133 C HN 0.770 nan 8.230 nan 0.000 0.615 134 L N 4.920 126.116 121.223 -0.045 0.000 2.439 134 L HA 0.441 4.776 4.340 -0.008 0.000 0.261 134 L C -1.427 175.420 176.870 -0.038 0.000 1.153 134 L CA -1.124 53.697 54.840 -0.032 0.000 0.808 134 L CB 1.103 43.151 42.059 -0.018 0.000 1.126 134 L HN 0.678 nan 8.230 nan 0.000 0.460 135 P HA 0.178 nan 4.420 nan 0.000 0.278 135 P C -1.158 176.116 177.300 -0.044 0.000 1.266 135 P CA -0.520 62.559 63.100 -0.036 0.000 0.807 135 P CB 1.182 32.868 31.700 -0.024 0.000 1.094 136 S N 0.217 115.887 115.700 -0.050 0.000 2.646 136 S HA 0.440 4.906 4.470 -0.008 0.000 0.276 136 S C 0.748 175.280 174.600 -0.115 0.000 1.222 136 S CA -0.902 57.257 58.200 -0.069 0.000 1.014 136 S CB 0.276 63.447 63.200 -0.047 0.000 0.991 136 S HN 0.314 nan 8.310 nan 0.000 0.533 137 M N 2.177 121.656 119.600 -0.201 0.000 2.248 137 M HA 0.083 4.558 4.480 -0.008 0.000 0.345 137 M C -0.605 175.451 176.300 -0.406 0.000 1.243 137 M CA 0.580 55.608 55.300 -0.453 0.000 1.090 137 M CB -0.928 31.290 32.600 -0.638 0.000 1.683 137 M HN 0.859 nan 8.290 nan 0.000 0.450 138 Y N 0.442 120.737 120.300 -0.009 0.000 3.168 138 Y HA -0.260 4.284 4.550 -0.009 0.000 0.207 138 Y C 0.225 176.123 175.900 -0.004 0.000 1.280 138 Y CA 0.425 58.522 58.100 -0.004 0.000 1.235 138 Y CB -2.631 35.825 38.460 -0.006 0.000 1.370 138 Y HN 0.792 nan 8.280 nan 0.000 0.537 139 N N 0.664 119.408 118.700 0.073 0.000 2.732 139 N HA 0.166 4.901 4.740 -0.008 0.000 0.230 139 N C -1.525 173.996 175.510 0.018 0.000 1.487 139 N CA -0.301 52.775 53.050 0.044 0.000 0.765 139 N CB 0.630 39.131 38.487 0.024 0.000 1.384 139 N HN 0.207 nan 8.380 nan 0.000 0.530 140 D N 0.667 121.083 120.400 0.027 0.000 2.277 140 D HA 0.438 5.073 4.640 -0.008 0.000 0.250 140 D C -2.064 174.237 176.300 0.002 0.000 1.032 140 D CA -1.074 52.934 54.000 0.013 0.000 0.947 140 D CB 1.115 41.932 40.800 0.029 0.000 1.159 140 D HN 0.281 nan 8.370 nan 0.000 0.460 141 P HA 0.055 nan 4.420 nan 0.000 0.269 141 P C -0.152 177.128 177.300 -0.033 0.000 1.215 141 P CA -0.216 62.864 63.100 -0.034 0.000 0.780 141 P CB 0.384 32.057 31.700 -0.045 0.000 0.898 142 Q N 1.955 121.705 119.800 -0.084 0.000 2.417 142 Q HA 0.217 4.552 4.340 -0.008 0.000 0.241 142 Q C -0.280 175.638 176.000 -0.136 0.000 1.008 142 Q CA -0.686 55.030 55.803 -0.146 0.000 0.901 142 Q CB 0.042 28.600 28.738 -0.300 0.000 1.259 142 Q HN 0.405 nan 8.270 nan 0.000 0.489 143 F N -0.551 119.393 119.950 -0.011 0.000 2.602 143 F HA 0.404 4.927 4.527 -0.008 0.000 0.367 143 F C 1.264 177.048 175.800 -0.027 0.000 1.126 143 F CA 0.375 58.364 58.000 -0.017 0.000 1.321 143 F CB 0.049 39.042 39.000 -0.012 0.000 1.094 143 F HN 0.875 nan 8.300 nan 0.000 0.594 144 G N 1.420 110.314 108.800 0.158 0.000 2.232 144 G HA2 -0.245 3.711 3.960 -0.008 0.000 0.226 144 G HA3 -0.245 3.711 3.960 -0.008 0.000 0.226 144 G C 0.299 175.183 174.900 -0.026 0.000 0.996 144 G CA -0.101 45.032 45.100 0.056 0.000 0.626 144 G HN 0.962 nan 8.290 nan 0.000 0.509 145 T N 2.518 117.043 114.554 -0.048 0.000 2.928 145 T HA 0.462 4.807 4.350 -0.008 0.000 0.305 145 T C 0.663 175.333 174.700 -0.051 0.000 1.035 145 T CA 0.888 62.953 62.100 -0.058 0.000 1.145 145 T CB 1.129 69.960 68.868 -0.063 0.000 0.963 145 T HN 0.392 nan 8.240 nan 0.000 0.545 146 S N 2.076 117.745 115.700 -0.053 0.000 2.537 146 S HA 0.479 4.945 4.470 -0.008 0.000 0.275 146 S C -0.051 174.513 174.600 -0.060 0.000 1.272 146 S CA -0.850 57.317 58.200 -0.054 0.000 1.050 146 S CB 0.342 63.514 63.200 -0.048 0.000 0.961 146 S HN 0.779 nan 8.310 nan 0.000 0.496 147 c N 2.052 120.609 118.600 -0.071 0.000 2.889 147 c HA 0.655 5.220 4.570 -0.008 0.000 0.307 147 c C -0.073 173.978 174.090 -0.064 0.000 1.251 147 c CA -1.057 55.225 56.329 -0.079 0.000 1.593 147 c CB 1.421 43.857 42.510 -0.124 0.000 2.104 147 c HN 0.999 nan 8.230 nan 0.000 0.476 148 E N 1.734 121.912 120.200 -0.036 0.000 2.212 148 E HA 0.848 5.193 4.350 -0.008 0.000 0.270 148 E C -1.082 175.526 176.600 0.014 0.000 0.956 148 E CA -0.565 55.831 56.400 -0.006 0.000 0.825 148 E CB 1.552 31.271 29.700 0.031 0.000 1.167 148 E HN 0.721 nan 8.360 nan 0.000 0.400 149 I N -1.714 118.869 120.570 0.022 0.000 2.828 149 I HA 0.677 4.842 4.170 -0.008 0.000 0.302 149 I C -1.051 175.066 176.117 0.001 0.000 1.101 149 I CA -0.861 60.474 61.300 0.058 0.000 1.031 149 I CB 2.605 40.664 38.000 0.099 0.000 1.231 149 I HN 0.528 nan 8.210 nan 0.000 0.427 150 T N 1.589 116.129 114.554 -0.023 0.000 2.916 150 T HA 0.873 5.218 4.350 -0.008 0.000 0.305 150 T C -0.293 174.198 174.700 -0.348 0.000 1.119 150 T CA -0.792 61.161 62.100 -0.246 0.000 1.008 150 T CB 1.910 70.540 68.868 -0.396 0.000 1.129 150 T HN 1.312 nan 8.240 nan 0.000 0.480 151 G N 0.010 108.497 108.800 -0.522 0.000 2.368 151 G HA2 0.475 4.430 3.960 -0.008 0.000 0.293 151 G HA3 0.475 4.430 3.960 -0.008 0.000 0.293 151 G C -1.294 173.320 174.900 -0.477 0.000 1.467 151 G CA -0.772 44.080 45.100 -0.413 0.000 0.804 151 G HN 0.500 nan 8.290 nan 0.000 0.535 152 F N 1.567 121.372 119.950 -0.241 0.000 2.639 152 F HA 0.378 4.900 4.527 -0.008 0.000 0.300 152 F C 1.836 177.342 175.800 -0.490 0.000 1.109 152 F CA 0.055 57.825 58.000 -0.382 0.000 1.335 152 F CB 0.543 39.116 39.000 -0.711 0.000 1.014 152 F HN 0.632 nan 8.300 nan 0.000 0.537 153 G N 0.496 109.162 108.800 -0.223 0.000 2.716 153 G HA2 0.082 4.038 3.960 -0.008 0.000 0.251 153 G HA3 0.082 4.038 3.960 -0.008 0.000 0.251 153 G C 0.075 174.945 174.900 -0.051 0.000 1.224 153 G CA -0.664 44.283 45.100 -0.254 0.000 0.891 153 G HN 0.157 nan 8.290 nan 0.000 0.561 154 K N -0.257 120.220 120.400 0.128 0.000 2.380 154 K HA 0.047 4.362 4.320 -0.008 0.000 0.267 154 K C 1.024 177.678 176.600 0.090 0.000 0.990 154 K CA 0.264 56.666 56.287 0.191 0.000 0.946 154 K CB 1.024 33.656 32.500 0.219 0.000 0.937 154 K HN 0.596 nan 8.250 nan 0.000 0.491 155 E N 1.010 121.260 120.200 0.082 0.000 2.340 155 E HA -0.046 4.299 4.350 -0.008 0.000 0.194 155 E C -0.085 176.536 176.600 0.036 0.000 0.996 155 E CA 0.591 57.012 56.400 0.034 0.000 0.869 155 E CB 0.513 30.235 29.700 0.036 0.000 0.835 155 E HN 0.378 nan 8.360 nan 0.000 0.493 156 Q N -0.773 119.061 119.800 0.057 0.000 2.377 156 Q HA 0.267 4.603 4.340 -0.008 0.000 0.279 156 Q C 0.237 176.280 176.000 0.072 0.000 1.049 156 Q CA -0.265 55.571 55.803 0.055 0.000 0.825 156 Q CB 1.970 30.739 28.738 0.051 0.000 1.401 156 Q HN -0.112 nan 8.270 nan 0.000 0.404 157 S N 0.329 116.069 115.700 0.067 0.000 2.399 157 S HA -0.132 4.334 4.470 -0.008 0.000 0.231 157 S C 1.504 176.153 174.600 0.081 0.000 1.022 157 S CA 1.980 60.225 58.200 0.075 0.000 0.983 157 S CB -0.069 63.168 63.200 0.061 0.000 0.803 157 S HN 0.811 nan 8.310 nan 0.000 0.480 158 T N -0.468 114.131 114.554 0.075 0.000 3.129 158 T HA 0.120 4.465 4.350 -0.008 0.000 0.251 158 T C -0.022 174.745 174.700 0.112 0.000 1.117 158 T CA -0.265 61.885 62.100 0.083 0.000 1.034 158 T CB -0.188 68.721 68.868 0.068 0.000 0.968 158 T HN -0.002 nan 8.240 nan 0.000 0.526 159 D N 1.539 122.002 120.400 0.106 0.000 2.344 159 D HA 0.217 4.852 4.640 -0.008 0.000 0.244 159 D C 0.623 177.004 176.300 0.134 0.000 1.134 159 D CA -0.403 53.657 54.000 0.100 0.000 0.930 159 D CB 0.750 41.579 40.800 0.048 0.000 1.175 159 D HN 0.504 nan 8.370 nan 0.000 0.437 160 Y N -0.793 119.516 120.300 0.014 0.000 2.444 160 Y HA 0.394 4.939 4.550 -0.008 0.000 0.252 160 Y C 0.028 175.872 175.900 -0.094 0.000 1.091 160 Y CA -0.434 57.649 58.100 -0.028 0.000 1.276 160 Y CB 0.088 38.531 38.460 -0.029 0.000 1.170 160 Y HN 0.080 nan 8.280 nan 0.000 0.517 161 L N 0.561 121.440 121.223 -0.573 0.000 2.332 161 L HA 0.428 4.764 4.340 -0.008 0.000 0.269 161 L C -0.785 176.010 176.870 -0.125 0.000 1.016 161 L CA -1.220 53.351 54.840 -0.450 0.000 0.809 161 L CB 1.520 43.266 42.059 -0.523 0.000 1.280 161 L HN 0.037 nan 8.230 nan 0.000 0.447 162 Y N 0.635 120.896 120.300 -0.065 0.000 2.376 162 Y HA 0.329 4.874 4.550 -0.007 0.000 0.325 162 Y C -1.725 174.176 175.900 0.001 0.000 1.199 162 Y CA -2.335 55.760 58.100 -0.009 0.000 1.206 162 Y CB 1.155 39.610 38.460 -0.008 0.000 1.229 162 Y HN 0.347 nan 8.280 nan 0.000 0.480 163 P HA -0.003 nan 4.420 nan 0.000 0.272 163 P C -0.139 177.267 177.300 0.177 0.000 1.223 163 P CA -0.028 63.191 63.100 0.200 0.000 0.784 163 P CB 1.494 33.372 31.700 0.297 0.000 0.923 164 E N 0.816 121.073 120.200 0.095 0.000 2.216 164 E HA -0.129 4.217 4.350 -0.008 0.000 0.192 164 E C 0.898 177.573 176.600 0.124 0.000 0.988 164 E CA 1.215 57.642 56.400 0.045 0.000 0.834 164 E CB 0.027 29.714 29.700 -0.022 0.000 0.772 164 E HN 0.423 nan 8.360 nan 0.000 0.479 168 K N 2.999 123.190 120.400 -0.348 0.000 2.444 168 K HA 0.924 5.240 4.320 -0.008 0.000 0.252 168 K C -1.315 175.115 176.600 -0.284 0.000 0.993 168 K CA -0.920 55.218 56.287 -0.249 0.000 0.847 168 K CB 2.498 34.842 32.500 -0.261 0.000 1.340 168 K HN 0.648 nan 8.250 nan 0.000 0.446 169 M N -1.556 117.916 119.600 -0.215 0.000 2.569 169 M HA 0.592 5.067 4.480 -0.008 0.000 0.279 169 M C -0.908 175.318 176.300 -0.124 0.000 1.253 169 M CA -0.304 54.896 55.300 -0.166 0.000 0.867 169 M CB 2.141 34.658 32.600 -0.139 0.000 1.727 169 M HN 0.475 nan 8.290 nan 0.000 0.467 170 T N 0.166 114.670 114.554 -0.083 0.000 2.731 170 T HA 0.846 5.192 4.350 -0.008 0.000 0.300 170 T C -1.887 172.789 174.700 -0.040 0.000 1.283 170 T CA -0.530 61.532 62.100 -0.064 0.000 1.005 170 T CB 1.680 70.512 68.868 -0.059 0.000 1.420 170 T HN 0.787 nan 8.240 nan 0.000 0.503 171 V N 2.403 122.293 119.914 -0.039 0.000 2.604 171 V HA 0.840 4.955 4.120 -0.008 0.000 0.305 171 V C -0.192 175.877 176.094 -0.042 0.000 1.043 171 V CA -0.548 61.729 62.300 -0.038 0.000 0.888 171 V CB 1.436 33.236 31.823 -0.038 0.000 0.995 171 V HN 0.867 nan 8.190 nan 0.000 0.429 172 V N 1.806 121.691 119.914 -0.049 0.000 3.130 172 V HA 0.735 4.850 4.120 -0.008 0.000 0.310 172 V C -0.899 175.154 176.094 -0.068 0.000 1.158 172 V CA -1.127 61.141 62.300 -0.054 0.000 1.029 172 V CB 2.314 34.121 31.823 -0.026 0.000 1.057 172 V HN 0.769 nan 8.190 nan 0.000 0.436 173 K N 1.808 122.168 120.400 -0.067 0.000 2.207 173 K HA 0.675 4.990 4.320 -0.008 0.000 0.255 173 K C -0.946 175.637 176.600 -0.030 0.000 0.941 173 K CA -0.743 55.513 56.287 -0.052 0.000 0.825 173 K CB 2.139 34.609 32.500 -0.050 0.000 1.119 173 K HN 0.633 nan 8.250 nan 0.000 0.430 174 L N 3.657 124.871 121.223 -0.015 0.000 2.456 174 L HA 0.223 4.559 4.340 -0.008 0.000 0.272 174 L C 0.128 177.049 176.870 0.083 0.000 1.189 174 L CA 0.138 54.990 54.840 0.019 0.000 0.846 174 L CB 0.050 42.123 42.059 0.024 0.000 1.111 174 L HN 0.441 nan 8.230 nan 0.000 0.475 175 I N 1.542 122.165 120.570 0.088 0.000 2.474 175 I HA 0.192 4.358 4.170 -0.008 0.000 0.294 175 I C 0.467 176.621 176.117 0.062 0.000 1.005 175 I CA -0.445 60.895 61.300 0.067 0.000 1.113 175 I CB 2.190 40.233 38.000 0.071 0.000 1.289 175 I HN 0.719 nan 8.210 nan 0.000 0.436 176 S N 4.204 119.882 115.700 -0.037 0.000 2.580 176 S HA -0.005 4.460 4.470 -0.008 0.000 0.266 176 S C 1.175 175.787 174.600 0.020 0.000 1.354 176 S CA -0.070 58.115 58.200 -0.025 0.000 1.008 176 S CB 0.641 63.682 63.200 -0.264 0.000 0.898 176 S HN 0.784 nan 8.310 nan 0.000 0.555 177 H N 1.192 120.257 119.070 -0.008 0.000 2.357 177 H HA -0.057 4.495 4.556 -0.007 0.000 0.301 177 H C 2.229 177.543 175.328 -0.023 0.000 1.082 177 H CA 1.644 57.700 56.048 0.012 0.000 1.342 177 H CB -0.033 29.749 29.762 0.033 0.000 1.389 177 H HN 0.602 nan 8.280 nan 0.000 0.511 178 R N 1.243 121.678 120.500 -0.108 0.000 2.096 178 R HA -0.148 4.187 4.340 -0.008 0.000 0.240 178 R C 2.452 178.616 176.300 -0.228 0.000 1.139 178 R CA 1.999 57.992 56.100 -0.178 0.000 0.952 178 R CB -0.532 29.692 30.300 -0.127 0.000 0.854 178 R HN 0.555 nan 8.270 nan 0.000 0.436 179 E N -1.271 118.772 120.200 -0.261 0.000 2.072 179 E HA -0.183 4.162 4.350 -0.008 0.000 0.191 179 E C 1.798 178.156 176.600 -0.404 0.000 0.985 179 E CA 1.320 57.502 56.400 -0.364 0.000 0.801 179 E CB -0.239 29.212 29.700 -0.416 0.000 0.750 179 E HN 0.382 nan 8.360 nan 0.000 0.452 180 c N 1.083 119.553 118.600 -0.217 0.000 2.432 180 c HA -0.007 4.559 4.570 -0.008 0.000 0.282 180 c C 2.261 176.359 174.090 0.014 0.000 1.388 180 c CA 0.624 56.933 56.329 -0.033 0.000 1.777 180 c CB -0.771 41.812 42.510 0.122 0.000 1.882 180 c HN 0.472 nan 8.230 nan 0.000 0.520 181 Q N -0.071 119.648 119.800 -0.135 0.000 2.403 181 Q HA 0.051 4.387 4.340 -0.008 0.000 0.203 181 Q C 0.452 176.425 176.000 -0.044 0.000 0.932 181 Q CA 0.281 56.026 55.803 -0.097 0.000 0.945 181 Q CB 0.059 28.649 28.738 -0.247 0.000 1.045 181 Q HN 0.690 nan 8.270 nan 0.000 0.511 182 Q N 0.990 120.757 119.800 -0.056 0.000 2.421 182 Q HA 0.013 4.349 4.340 -0.008 0.000 0.255 182 Q C -1.468 174.566 176.000 0.055 0.000 1.013 182 Q CA -1.212 54.581 55.803 -0.016 0.000 0.895 182 Q CB 0.194 28.905 28.738 -0.045 0.000 1.271 182 Q HN 0.048 nan 8.270 nan 0.000 0.460 183 P HA -0.185 nan 4.420 nan 0.000 0.216 183 P C 0.539 177.786 177.300 -0.089 0.000 1.153 183 P CA 1.719 64.780 63.100 -0.064 0.000 0.858 183 P CB 0.108 31.711 31.700 -0.161 0.000 0.789 184 H N -3.204 115.913 119.070 0.078 0.000 2.547 184 H HA 0.015 4.566 4.556 -0.008 0.000 0.272 184 H C 1.290 176.562 175.328 -0.092 0.000 0.989 184 H CA 0.600 56.653 56.048 0.009 0.000 1.214 184 H CB -0.208 29.560 29.762 0.010 0.000 1.389 184 H HN 0.171 nan 8.280 nan 0.000 0.577 185 Y N -1.406 118.850 120.300 -0.073 0.000 3.098 185 Y HA 0.005 4.551 4.550 -0.008 0.000 0.204 185 Y C 0.896 176.585 175.900 -0.352 0.000 0.896 185 Y CA 0.346 58.277 58.100 -0.281 0.000 1.051 185 Y CB -0.317 38.029 38.460 -0.190 0.000 1.077 185 Y HN -0.014 nan 8.280 nan 0.000 0.463 186 Y N 0.078 120.530 120.300 0.253 0.000 2.500 186 Y HA 0.389 4.935 4.550 -0.007 0.000 0.246 186 Y C 1.142 177.128 175.900 0.144 0.000 1.146 186 Y CA -0.312 57.911 58.100 0.204 0.000 1.230 186 Y CB 0.213 38.850 38.460 0.294 0.000 1.214 186 Y HN 0.551 nan 8.280 nan 0.000 0.526 187 G N 0.477 109.395 108.800 0.196 0.000 2.574 187 G HA2 -0.335 3.621 3.960 -0.008 0.000 0.282 187 G HA3 -0.335 3.621 3.960 -0.008 0.000 0.282 187 G C 1.139 176.108 174.900 0.116 0.000 1.257 187 G CA 0.431 45.598 45.100 0.112 0.000 0.956 187 G HN 0.219 nan 8.290 nan 0.000 0.560 188 S N 0.734 116.489 115.700 0.091 0.000 2.660 188 S HA 0.104 4.569 4.470 -0.008 0.000 0.223 188 S C 1.772 176.455 174.600 0.139 0.000 0.963 188 S CA 1.367 59.627 58.200 0.099 0.000 0.932 188 S CB 0.006 63.246 63.200 0.066 0.000 0.775 188 S HN 0.556 nan 8.310 nan 0.000 0.531 189 E N 0.604 120.904 120.200 0.165 0.000 2.152 189 E HA -0.008 4.337 4.350 -0.008 0.000 0.192 189 E C 0.554 177.304 176.600 0.251 0.000 0.983 189 E CA 0.441 56.936 56.400 0.158 0.000 0.818 189 E CB 0.189 29.965 29.700 0.127 0.000 0.758 189 E HN 0.206 nan 8.360 nan 0.000 0.467 190 V N 1.886 122.002 119.914 0.337 0.000 2.465 190 V HA 0.151 4.266 4.120 -0.008 0.000 0.279 190 V C 0.171 176.493 176.094 0.380 0.000 1.045 190 V CA -0.170 62.371 62.300 0.401 0.000 0.938 190 V CB 1.364 33.426 31.823 0.398 0.000 0.986 190 V HN 0.237 nan 8.190 nan 0.000 0.467 191 T N 1.668 116.417 114.554 0.325 0.000 2.937 191 T HA 0.305 4.650 4.350 -0.008 0.000 0.283 191 T C 1.241 175.940 174.700 -0.000 0.000 1.012 191 T CA 0.200 62.437 62.100 0.228 0.000 0.997 191 T CB 1.328 70.280 68.868 0.140 0.000 1.136 191 T HN 0.832 nan 8.240 nan 0.000 0.551 192 T N -1.668 112.723 114.554 -0.272 0.000 3.007 192 T HA 0.016 4.362 4.350 -0.008 0.000 0.270 192 T C 1.324 175.904 174.700 -0.200 0.000 1.107 192 T CA 0.684 62.530 62.100 -0.422 0.000 1.118 192 T CB -0.462 68.201 68.868 -0.342 0.000 0.889 192 T HN 0.675 nan 8.240 nan 0.000 0.506 193 K N 0.384 120.693 120.400 -0.152 0.000 2.505 193 K HA 0.320 4.635 4.320 -0.008 0.000 0.192 193 K C 0.178 176.811 176.600 0.055 0.000 1.025 193 K CA 0.193 56.387 56.287 -0.155 0.000 1.086 193 K CB -0.074 32.256 32.500 -0.284 0.000 0.840 193 K HN 0.472 nan 8.250 nan 0.000 0.514 194 M N 0.681 120.330 119.600 0.082 0.000 2.591 194 M HA 0.400 4.875 4.480 -0.008 0.000 0.306 194 M C -1.133 175.245 176.300 0.130 0.000 1.190 194 M CA -0.764 54.620 55.300 0.140 0.000 0.889 194 M CB 2.466 35.170 32.600 0.174 0.000 1.728 194 M HN -0.099 nan 8.290 nan 0.000 0.458 195 L N 1.338 122.644 121.223 0.138 0.000 2.385 195 L HA 0.606 4.942 4.340 -0.008 0.000 0.273 195 L C -1.414 175.557 176.870 0.168 0.000 0.990 195 L CA -0.579 54.345 54.840 0.140 0.000 0.821 195 L CB 1.633 43.765 42.059 0.121 0.000 1.279 195 L HN 0.850 nan 8.230 nan 0.000 0.412 196 c N 3.655 122.348 118.600 0.155 0.000 2.364 196 c HA 0.927 5.492 4.570 -0.008 0.000 0.356 196 c C 0.419 174.603 174.090 0.156 0.000 1.201 196 c CA -0.387 56.052 56.329 0.183 0.000 2.227 196 c CB 0.877 43.502 42.510 0.192 0.000 2.387 196 c HN 0.892 nan 8.230 nan 0.000 0.546 197 A N 1.222 124.167 122.820 0.208 0.000 2.566 197 A HA 0.953 5.269 4.320 -0.008 0.000 0.297 197 A C -0.883 176.798 177.584 0.161 0.000 1.059 197 A CA 0.230 52.330 52.037 0.104 0.000 0.691 197 A CB 1.104 20.038 19.000 -0.110 0.000 1.282 197 A HN 1.993 nan 8.150 nan 0.000 0.401 198 A N 0.819 123.676 122.820 0.062 0.000 2.540 198 A HA 0.703 5.019 4.320 -0.008 0.000 0.291 198 A C -1.788 175.714 177.584 -0.137 0.000 1.083 198 A CA -0.256 51.797 52.037 0.026 0.000 0.650 198 A CB 0.761 19.812 19.000 0.086 0.000 1.292 198 A HN 1.070 nan 8.150 nan 0.000 0.435 199 D N -0.039 120.242 120.400 -0.199 0.000 2.264 199 D HA 0.548 5.183 4.640 -0.008 0.000 0.250 199 D C -1.771 174.166 176.300 -0.606 0.000 1.113 199 D CA -1.648 52.190 54.000 -0.271 0.000 0.871 199 D CB 1.472 42.182 40.800 -0.150 0.000 1.167 199 D HN 0.056 nan 8.370 nan 0.000 0.447 200 P HA -0.085 nan 4.420 nan 0.000 0.220 200 P C 0.719 177.591 177.300 -0.714 0.000 1.148 200 P CA 0.838 63.567 63.100 -0.619 0.000 0.803 200 P CB 0.299 31.823 31.700 -0.293 0.000 0.782 201 Q N -2.799 116.745 119.800 -0.427 0.000 2.360 201 Q HA 0.022 4.358 4.340 -0.008 0.000 0.202 201 Q C 0.114 176.101 176.000 -0.021 0.000 0.915 201 Q CA 0.085 55.773 55.803 -0.193 0.000 0.943 201 Q CB -0.387 28.309 28.738 -0.069 0.000 1.064 201 Q HN 0.387 nan 8.270 nan 0.000 0.511 202 W N 0.802 122.099 121.300 -0.005 0.000 5.271 202 W HA -0.278 4.377 4.660 -0.008 0.000 0.364 202 W C 0.905 177.419 176.519 -0.010 0.000 1.342 202 W CA 0.243 57.581 57.345 -0.011 0.000 0.899 202 W CB -1.527 27.918 29.460 -0.026 0.000 2.450 202 W HN 0.071 nan 8.180 nan 0.000 1.508 203 K N -1.010 119.461 120.400 0.118 0.000 2.354 203 K HA 0.195 4.510 4.320 -0.008 0.000 0.194 203 K C 0.837 177.464 176.600 0.045 0.000 1.038 203 K CA 0.738 57.068 56.287 0.072 0.000 1.052 203 K CB 1.262 33.782 32.500 0.033 0.000 0.861 203 K HN 0.104 nan 8.250 nan 0.000 0.535 204 T N 0.335 114.913 114.554 0.041 0.000 2.916 204 T HA 0.442 4.788 4.350 -0.008 0.000 0.305 204 T C -2.081 172.648 174.700 0.048 0.000 1.119 204 T CA -0.499 61.614 62.100 0.022 0.000 1.008 204 T CB 1.861 70.720 68.868 -0.015 0.000 1.129 204 T HN 0.053 nan 8.240 nan 0.000 0.480 205 D N 0.231 120.660 120.400 0.049 0.000 2.804 205 D HA 0.350 4.985 4.640 -0.008 0.000 0.309 205 D C -0.743 175.598 176.300 0.068 0.000 1.311 205 D CA -0.170 53.879 54.000 0.082 0.000 0.765 205 D CB 1.203 42.072 40.800 0.115 0.000 1.293 205 D HN 0.629 nan 8.370 nan 0.000 0.434 206 S N -0.495 115.263 115.700 0.097 0.000 2.632 206 S HA 0.742 5.207 4.470 -0.008 0.000 0.267 206 S C 0.098 174.732 174.600 0.057 0.000 1.276 206 S CA -0.504 57.740 58.200 0.073 0.000 0.998 206 S CB 1.450 64.707 63.200 0.096 0.000 0.953 206 S HN 0.714 nan 8.310 nan 0.000 0.547 207 c N 0.062 118.692 118.600 0.050 0.000 3.320 207 c HA 0.502 5.068 4.570 -0.008 0.000 0.335 207 c C -0.620 173.519 174.090 0.081 0.000 1.430 207 c CA -0.559 55.810 56.329 0.067 0.000 1.271 207 c CB 1.200 43.754 42.510 0.074 0.000 1.609 207 c HN 1.125 nan 8.230 nan 0.000 0.457 208 Q N 0.815 120.684 119.800 0.116 0.000 2.342 208 Q HA 0.352 4.687 4.340 -0.008 0.000 0.330 208 Q C 1.191 177.300 176.000 0.182 0.000 1.117 208 Q CA 2.254 58.156 55.803 0.165 0.000 1.010 208 Q CB 0.186 29.046 28.738 0.202 0.000 1.204 208 Q HN 1.823 nan 8.270 nan 0.000 0.400 209 G N 3.389 112.290 108.800 0.169 0.000 2.284 209 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.230 209 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.230 209 G C 0.427 175.344 174.900 0.029 0.000 1.021 209 G CA 0.258 45.345 45.100 -0.021 0.000 0.619 209 G HN 0.748 nan 8.290 nan 0.000 0.510 210 D N 1.256 121.689 120.400 0.055 0.000 2.349 210 D HA 0.222 4.858 4.640 -0.008 0.000 0.215 210 D C 1.373 177.745 176.300 0.119 0.000 1.016 210 D CA 0.701 54.759 54.000 0.097 0.000 0.870 210 D CB 0.166 41.001 40.800 0.058 0.000 0.917 210 D HN 0.388 nan 8.370 nan 0.000 0.524 211 S N -0.563 115.189 115.700 0.086 0.000 2.558 211 S HA 0.269 4.735 4.470 -0.008 0.000 0.287 211 S C 1.627 176.212 174.600 -0.024 0.000 1.321 211 S CA 0.814 59.035 58.200 0.035 0.000 1.048 211 S CB 0.954 64.185 63.200 0.052 0.000 0.844 211 S HN 0.466 nan 8.310 nan 0.000 0.512 212 G N 1.508 110.280 108.800 -0.046 0.000 2.267 212 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.257 212 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.257 212 G C 0.466 175.418 174.900 0.087 0.000 0.998 212 G CA 0.099 45.181 45.100 -0.030 0.000 0.620 212 G HN 1.153 nan 8.290 nan 0.000 0.529 213 G N 1.010 109.916 108.800 0.176 0.000 2.634 213 G HA2 0.554 4.509 3.960 -0.008 0.000 0.255 213 G HA3 0.554 4.509 3.960 -0.008 0.000 0.255 213 G C -1.814 173.260 174.900 0.291 0.000 1.205 213 G CA -0.112 45.182 45.100 0.324 0.000 0.884 213 G HN 0.390 nan 8.290 nan 0.000 0.549 214 P HA 0.230 nan 4.420 nan 0.000 0.284 214 P C -0.911 176.513 177.300 0.206 0.000 1.253 214 P CA -0.483 62.778 63.100 0.268 0.000 0.800 214 P CB 1.786 33.698 31.700 0.354 0.000 0.961 215 L N 5.030 126.324 121.223 0.117 0.000 2.295 215 L HA 0.365 4.701 4.340 -0.008 0.000 0.281 215 L C -1.016 175.821 176.870 -0.055 0.000 1.018 215 L CA -0.563 54.262 54.840 -0.026 0.000 0.841 215 L CB 1.045 42.951 42.059 -0.254 0.000 1.218 215 L HN 0.049 nan 8.230 nan 0.000 0.424 216 V N 4.794 124.678 119.914 -0.050 0.000 2.398 216 V HA 0.458 4.574 4.120 -0.008 0.000 0.286 216 V C -0.329 175.706 176.094 -0.098 0.000 1.026 216 V CA -0.388 61.849 62.300 -0.106 0.000 0.868 216 V CB 1.341 33.079 31.823 -0.142 0.000 0.982 216 V HN 0.883 nan 8.190 nan 0.000 0.443 217 c N 3.128 121.662 118.600 -0.110 0.000 2.456 217 c HA 0.599 5.165 4.570 -0.008 0.000 0.325 217 c C 0.664 174.702 174.090 -0.086 0.000 1.217 217 c CA -0.692 55.583 56.329 -0.089 0.000 1.687 217 c CB 1.556 44.017 42.510 -0.082 0.000 2.270 217 c HN 0.811 nan 8.230 nan 0.000 0.499 218 S N 1.941 117.601 115.700 -0.066 0.000 2.430 218 S HA 0.655 5.121 4.470 -0.008 0.000 0.289 218 S C -0.907 173.661 174.600 -0.053 0.000 1.143 218 S CA -0.318 57.847 58.200 -0.058 0.000 1.067 218 S CB -0.028 63.148 63.200 -0.041 0.000 0.964 218 S HN 0.586 nan 8.310 nan 0.000 0.485 219 L N 5.256 126.447 121.223 -0.053 0.000 2.406 219 L HA 0.479 4.815 4.340 -0.008 0.000 0.272 219 L C 0.084 176.931 176.870 -0.038 0.000 0.980 219 L CA 0.372 55.185 54.840 -0.046 0.000 0.831 219 L CB 1.366 43.398 42.059 -0.045 0.000 1.253 219 L HN 0.898 nan 8.230 nan 0.000 0.406 220 Q N 4.059 123.839 119.800 -0.034 0.000 2.481 220 Q HA -0.214 4.121 4.340 -0.008 0.000 0.272 220 Q C 1.035 177.020 176.000 -0.025 0.000 1.157 220 Q CA 1.003 56.790 55.803 -0.027 0.000 0.935 220 Q CB -1.719 27.004 28.738 -0.024 0.000 1.338 220 Q HN 1.398 nan 8.270 nan 0.000 0.494 221 G N 0.100 108.885 108.800 -0.026 0.000 2.225 221 G HA2 -0.390 3.566 3.960 -0.008 0.000 0.254 221 G HA3 -0.390 3.566 3.960 -0.008 0.000 0.254 221 G C 0.047 174.932 174.900 -0.025 0.000 0.988 221 G CA 0.382 45.469 45.100 -0.022 0.000 0.625 221 G HN 0.450 nan 8.290 nan 0.000 0.527 222 R N 0.701 121.181 120.500 -0.034 0.000 2.460 222 R HA 0.669 5.004 4.340 -0.008 0.000 0.303 222 R C 0.692 176.951 176.300 -0.069 0.000 0.968 222 R CA -1.007 55.067 56.100 -0.044 0.000 0.889 222 R CB 0.383 30.658 30.300 -0.042 0.000 1.123 222 R HN 0.146 nan 8.270 nan 0.000 0.455 223 M N 3.113 122.657 119.600 -0.093 0.000 2.219 223 M HA 0.173 4.648 4.480 -0.008 0.000 0.353 223 M C -0.385 175.799 176.300 -0.193 0.000 1.304 223 M CA 0.400 55.606 55.300 -0.157 0.000 1.115 223 M CB 1.225 33.690 32.600 -0.225 0.000 1.664 223 M HN 0.645 nan 8.290 nan 0.000 0.459 224 T N 2.840 117.281 114.554 -0.189 0.000 2.903 224 T HA 0.428 4.773 4.350 -0.008 0.000 0.299 224 T C -1.008 173.587 174.700 -0.174 0.000 1.093 224 T CA -0.682 61.319 62.100 -0.165 0.000 1.002 224 T CB 2.101 70.909 68.868 -0.100 0.000 1.127 224 T HN 0.573 nan 8.240 nan 0.000 0.488 225 L N 3.403 124.537 121.223 -0.149 0.000 2.401 225 L HA 0.338 4.674 4.340 -0.008 0.000 0.283 225 L C 1.290 178.136 176.870 -0.040 0.000 1.151 225 L CA 0.712 55.490 54.840 -0.103 0.000 0.942 225 L CB -0.323 41.694 42.059 -0.069 0.000 1.283 225 L HN 0.755 nan 8.230 nan 0.000 0.442 226 T N 2.336 116.862 114.554 -0.047 0.000 2.896 226 T HA 0.274 4.620 4.350 -0.008 0.000 0.263 226 T C 0.703 175.417 174.700 0.024 0.000 1.050 226 T CA 0.801 62.888 62.100 -0.021 0.000 1.140 226 T CB 0.029 68.865 68.868 -0.052 0.000 0.877 226 T HN 0.686 nan 8.240 nan 0.000 0.457 227 G N 0.100 108.919 108.800 0.030 0.000 2.695 227 G HA2 0.608 4.564 3.960 -0.008 0.000 0.290 227 G HA3 0.608 4.564 3.960 -0.008 0.000 0.290 227 G C -1.778 173.232 174.900 0.183 0.000 1.410 227 G CA -0.681 44.492 45.100 0.121 0.000 0.844 227 G HN 0.108 nan 8.290 nan 0.000 0.478 228 I N 1.293 122.004 120.570 0.236 0.000 2.436 228 I HA 0.265 4.430 4.170 -0.008 0.000 0.289 228 I C 0.373 176.613 176.117 0.206 0.000 1.010 228 I CA -0.762 60.655 61.300 0.196 0.000 1.098 228 I CB 1.510 39.571 38.000 0.102 0.000 1.266 228 I HN 0.140 nan 8.210 nan 0.000 0.434 229 V N 5.489 125.514 119.914 0.185 0.000 2.557 229 V HA -0.009 4.106 4.120 -0.008 0.000 0.301 229 V C 1.110 177.152 176.094 -0.087 0.000 1.026 229 V CA 0.842 63.096 62.300 -0.078 0.000 1.137 229 V CB 0.805 32.634 31.823 0.010 0.000 0.917 229 V HN 1.031 nan 8.190 nan 0.000 0.484 230 S N 4.655 120.229 115.700 -0.211 0.000 3.429 230 S HA 0.324 4.790 4.470 -0.008 0.000 0.237 230 S C -0.157 174.423 174.600 -0.033 0.000 1.037 230 S CA -0.039 58.154 58.200 -0.012 0.000 0.806 230 S CB 0.567 63.806 63.200 0.066 0.000 0.882 230 S HN 0.882 nan 8.310 nan 0.000 0.556 231 W N 0.216 121.311 121.300 -0.342 0.000 3.025 231 W HA 0.650 5.305 4.660 -0.008 0.000 0.343 231 W C -0.728 175.649 176.519 -0.236 0.000 1.246 231 W CA -0.641 56.501 57.345 -0.338 0.000 1.178 231 W CB 0.486 29.707 29.460 -0.398 0.000 1.463 231 W HN 0.571 nan 8.180 nan 0.000 0.578 232 G N 1.418 110.342 108.800 0.207 0.000 2.596 232 G HA2 0.411 4.366 3.960 -0.008 0.000 0.296 232 G HA3 0.411 4.366 3.960 -0.008 0.000 0.296 232 G C -2.309 172.738 174.900 0.244 0.000 1.513 232 G CA -1.302 43.887 45.100 0.148 0.000 0.851 232 G HN 0.645 nan 8.290 nan 0.000 0.548 233 R N 1.030 121.727 120.500 0.328 0.000 2.216 233 R HA 0.623 4.959 4.340 -0.008 0.000 0.332 233 R C 1.024 177.411 176.300 0.145 0.000 1.056 233 R CA 1.365 57.614 56.100 0.249 0.000 0.901 233 R CB 0.237 30.742 30.300 0.341 0.000 1.039 233 R HN 2.371 nan 8.270 nan 0.000 0.456 234 G N 2.431 111.291 108.800 0.100 0.000 2.752 234 G HA2 -0.257 3.699 3.960 -0.008 0.000 0.234 234 G HA3 -0.257 3.699 3.960 -0.008 0.000 0.234 234 G C -0.973 173.973 174.900 0.077 0.000 1.367 234 G CA -0.205 44.935 45.100 0.067 0.000 0.879 234 G HN 0.840 nan 8.290 nan 0.000 0.563 235 c N -0.168 118.472 118.600 0.066 0.000 2.446 235 c HA 0.832 5.397 4.570 -0.008 0.000 0.329 235 c C 1.008 175.145 174.090 0.079 0.000 1.166 235 c CA 0.608 56.983 56.329 0.077 0.000 1.341 235 c CB 0.291 42.845 42.510 0.074 0.000 1.970 235 c HN 2.673 nan 8.230 nan 0.000 0.452 236 A N 3.152 126.041 122.820 0.116 0.000 2.739 236 A HA -0.188 4.127 4.320 -0.008 0.000 0.296 236 A C -0.176 177.477 177.584 0.115 0.000 1.488 236 A CA 0.597 52.733 52.037 0.164 0.000 0.746 236 A CB -1.552 17.525 19.000 0.128 0.000 1.047 236 A HN 0.912 nan 8.150 nan 0.000 0.477 237 L N -0.173 121.065 121.223 0.025 0.000 2.309 237 L HA 0.390 4.725 4.340 -0.008 0.000 0.282 237 L C 0.866 177.453 176.870 -0.471 0.000 1.036 237 L CA -0.673 54.083 54.840 -0.140 0.000 0.806 237 L CB 1.272 43.261 42.059 -0.116 0.000 1.220 237 L HN 0.546 nan 8.230 nan 0.000 0.429 238 K N 4.343 124.324 120.400 -0.698 0.000 2.524 238 K HA -0.094 4.222 4.320 -0.008 0.000 0.279 238 K C -0.112 175.583 176.600 -1.508 0.000 0.993 238 K CA 0.410 55.756 56.287 -1.568 0.000 1.030 238 K CB 0.290 32.231 32.500 -0.932 0.000 0.891 238 K HN 0.692 nan 8.250 nan 0.000 0.488 239 D N 1.771 120.789 120.400 -2.302 0.000 3.059 239 D HA -0.146 4.489 4.640 -0.008 0.000 0.220 239 D C -0.926 174.606 176.300 -1.281 0.000 1.169 239 D CA 1.122 54.152 54.000 -1.617 0.000 0.902 239 D CB -0.367 39.769 40.800 -1.107 0.000 1.116 239 D HN 0.500 nan 8.370 nan 0.000 0.417 240 K N 0.140 120.005 120.400 -0.893 0.000 2.592 240 K HA 0.402 4.717 4.320 -0.008 0.000 0.212 240 K C -2.544 174.059 176.600 0.005 0.000 1.013 240 K CA -1.474 54.538 56.287 -0.459 0.000 1.034 240 K CB 1.988 34.337 32.500 -0.252 0.000 1.292 240 K HN 0.027 nan 8.250 nan 0.000 0.521 241 P HA 0.090 nan 4.420 nan 0.000 0.274 241 P C 0.403 177.863 177.300 0.267 0.000 1.256 241 P CA -0.286 63.020 63.100 0.344 0.000 0.795 241 P CB 0.683 32.597 31.700 0.357 0.000 1.038 242 G N -0.493 108.435 108.800 0.214 0.000 2.503 242 G HA2 0.464 4.420 3.960 -0.008 0.000 0.257 242 G HA3 0.464 4.420 3.960 -0.008 0.000 0.257 242 G C -0.964 173.864 174.900 -0.121 0.000 1.214 242 G CA -0.258 44.846 45.100 0.007 0.000 0.839 242 G HN 0.325 nan 8.290 nan 0.000 0.559 243 V N 1.254 120.772 119.914 -0.659 0.000 2.604 243 V HA 0.517 4.632 4.120 -0.008 0.000 0.305 243 V C -1.110 174.552 176.094 -0.720 0.000 1.043 243 V CA -0.690 61.176 62.300 -0.724 0.000 0.888 243 V CB 1.311 32.069 31.823 -1.774 0.000 0.995 243 V HN 0.683 nan 8.190 nan 0.000 0.429 244 Y N 0.414 120.587 120.300 -0.212 0.000 2.477 244 Y HA 0.461 5.007 4.550 -0.008 0.000 0.347 244 Y C 0.742 176.648 175.900 0.011 0.000 0.981 244 Y CA -0.904 57.158 58.100 -0.063 0.000 1.033 244 Y CB 2.041 40.489 38.460 -0.021 0.000 1.245 244 Y HN 0.541 nan 8.280 nan 0.000 0.455 245 T N 3.134 117.792 114.554 0.175 0.000 2.867 245 T HA 0.050 4.395 4.350 -0.008 0.000 0.297 245 T C 0.236 175.078 174.700 0.237 0.000 0.989 245 T CA -0.221 61.991 62.100 0.187 0.000 1.159 245 T CB 0.032 68.950 68.868 0.083 0.000 0.928 245 T HN 0.443 nan 8.240 nan 0.000 0.538 246 R N 4.028 124.700 120.500 0.286 0.000 2.308 246 R HA 0.227 4.563 4.340 -0.008 0.000 0.325 246 R C 1.034 177.530 176.300 0.327 0.000 1.161 246 R CA -0.307 55.935 56.100 0.237 0.000 1.022 246 R CB -0.238 30.159 30.300 0.162 0.000 1.091 246 R HN 0.531 nan 8.270 nan 0.000 0.497 247 V N 2.718 122.786 119.914 0.256 0.000 2.370 247 V HA -0.352 3.764 4.120 -0.008 0.000 0.252 247 V C 2.257 178.482 176.094 0.218 0.000 1.068 247 V CA 2.386 64.844 62.300 0.263 0.000 1.061 247 V CB -0.576 31.334 31.823 0.144 0.000 0.656 247 V HN 0.912 nan 8.190 nan 0.000 0.455 248 S N -0.078 115.689 115.700 0.111 0.000 2.400 248 S HA -0.351 4.115 4.470 -0.008 0.000 0.232 248 S C 1.888 176.458 174.600 -0.050 0.000 1.025 248 S CA 1.986 60.194 58.200 0.014 0.000 0.993 248 S CB -0.797 62.393 63.200 -0.018 0.000 0.808 248 S HN 0.822 nan 8.310 nan 0.000 0.478 249 H N 0.922 119.923 119.070 -0.115 0.000 2.423 249 H HA 0.104 4.657 4.556 -0.005 0.000 0.297 249 H C 0.896 175.982 175.328 -0.403 0.000 1.075 249 H CA 1.459 57.307 56.048 -0.334 0.000 1.342 249 H CB -0.368 29.048 29.762 -0.577 0.000 1.395 249 H HN 0.531 nan 8.280 nan 0.000 0.530 250 F N -0.037 119.913 119.950 0.000 0.000 2.692 250 F HA 0.141 4.662 4.527 -0.009 0.000 0.303 250 F C 1.487 177.346 175.800 0.097 0.000 1.114 250 F CA -0.196 57.839 58.000 0.057 0.000 1.361 250 F CB 0.062 39.136 39.000 0.124 0.000 1.063 250 F HN 0.118 nan 8.300 nan 0.000 0.550 251 L N 0.547 121.828 121.223 0.096 0.000 2.042 251 L HA -0.171 4.165 4.340 -0.008 0.000 0.210 251 L C -0.258 176.652 176.870 0.067 0.000 1.076 251 L CA 1.517 56.392 54.840 0.058 0.000 0.749 251 L CB -1.822 40.209 42.059 -0.046 0.000 0.893 251 L HN 0.098 nan 8.230 nan 0.000 0.432 252 P HA -0.225 nan 4.420 nan 0.000 0.215 252 P C 1.208 178.599 177.300 0.151 0.000 1.153 252 P CA 1.383 64.515 63.100 0.053 0.000 0.853 252 P CB -0.108 31.606 31.700 0.024 0.000 0.788 253 W N 0.150 121.510 121.300 0.100 0.000 2.388 253 W HA -0.077 4.580 4.660 -0.005 0.000 0.294 253 W C 1.932 178.554 176.519 0.172 0.000 1.212 253 W CA 1.140 58.611 57.345 0.209 0.000 1.271 253 W CB -0.615 29.037 29.460 0.319 0.000 1.126 253 W HN -0.212 nan 8.180 nan 0.000 0.535 254 I N 0.374 121.124 120.570 0.301 0.000 2.252 254 I HA -0.288 3.877 4.170 -0.008 0.000 0.245 254 I C 2.726 178.725 176.117 -0.197 0.000 1.102 254 I CA 1.663 62.971 61.300 0.013 0.000 1.385 254 I CB -0.702 37.366 38.000 0.114 0.000 1.064 254 I HN -0.031 nan 8.210 nan 0.000 0.414 255 R N 0.646 121.078 120.500 -0.115 0.000 2.092 255 R HA -0.173 4.162 4.340 -0.008 0.000 0.231 255 R C 2.495 178.667 176.300 -0.213 0.000 1.119 255 R CA 1.797 57.803 56.100 -0.155 0.000 0.970 255 R CB -0.201 30.045 30.300 -0.089 0.000 0.864 255 R HN 0.313 nan 8.270 nan 0.000 0.440 256 S N -0.300 115.267 115.700 -0.222 0.000 2.383 256 S HA -0.138 4.328 4.470 -0.008 0.000 0.227 256 S C 1.587 175.883 174.600 -0.507 0.000 1.026 256 S CA 0.847 58.853 58.200 -0.323 0.000 0.981 256 S CB -0.286 62.729 63.200 -0.309 0.000 0.818 256 S HN 0.538 nan 8.310 nan 0.000 0.472 257 H N 1.043 119.778 119.070 -0.558 0.000 2.548 257 H HA 0.186 4.739 4.556 -0.005 0.000 0.265 257 H C 1.042 175.972 175.328 -0.664 0.000 0.969 257 H CA 1.031 56.697 56.048 -0.636 0.000 1.155 257 H CB 0.023 29.178 29.762 -1.012 0.000 1.394 257 H HN 0.625 nan 8.280 nan 0.000 0.570 258 T N 0.000 114.197 114.554 -0.595 0.000 3.816 258 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 258 T CA 0.000 61.610 62.100 -0.817 0.000 1.349 258 T CB 0.000 68.239 68.868 -1.049 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658