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 1t60_1_R DATA FIRST_RESID 3 DATA SEQUENCE IGYLLVKHSQ TDQEPMcPVG MNKLWSGYSL LYFEGQEKAH NQDLGLAGSc DATA SEQUENCE LARFSTMPFL YcNPGDVcYY ASRNDKSYWL STTAPLPMMP VAEEDIRPYI DATA SEQUENCE SRcSVcEAPA VAIAVHSQDV SIPHcPAGWR SLWIGYSFLM HTAAGDEGGG DATA SEQUENCE QSLVSPGScL EDFRATPFIE cNGARGTcHY YANKYSFWLT TIPEQSFQGT DATA SEQUENCE PSADTLKAGL IRTHISRcQV cMKN 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.646 176.117 -0.785 0.000 1.063 3 I CA 0.000 60.992 61.300 -0.513 0.000 1.566 3 I CB 0.000 37.892 38.000 -0.180 0.000 1.214 4 G N 2.410 110.917 108.800 -0.487 0.000 2.157 4 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 4 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 4 G C -0.387 174.349 174.900 -0.273 0.000 0.982 4 G CA -0.259 44.653 45.100 -0.313 0.000 0.650 4 G HN 0.489 nan 8.290 nan 0.000 0.527 5 Y N 0.120 120.428 120.300 0.013 0.000 2.511 5 Y HA 0.534 5.084 4.550 0.000 0.000 0.332 5 Y C 1.206 177.110 175.900 0.006 0.000 1.177 5 Y CA -0.409 57.698 58.100 0.012 0.000 1.422 5 Y CB 0.559 39.020 38.460 0.002 0.000 1.271 5 Y HN 0.143 nan 8.280 nan 0.000 0.550 6 L N 5.340 126.651 121.223 0.147 0.000 2.298 6 L HA 0.390 4.730 4.340 0.000 0.000 0.284 6 L C -0.835 176.065 176.870 0.051 0.000 1.013 6 L CA -0.864 54.009 54.840 0.055 0.000 0.824 6 L CB 1.304 43.369 42.059 0.010 0.000 1.221 6 L HN 0.461 nan 8.230 nan 0.000 0.418 7 L N 4.990 126.233 121.223 0.032 0.000 2.275 7 L HA 0.557 4.897 4.340 0.000 0.000 0.288 7 L C -0.498 176.379 176.870 0.010 0.000 1.046 7 L CA -0.071 54.805 54.840 0.060 0.000 0.805 7 L CB 1.627 43.740 42.059 0.090 0.000 1.193 7 L HN 0.277 nan 8.230 nan 0.000 0.426 8 V N 5.295 125.239 119.914 0.051 0.000 2.417 8 V HA 0.539 4.659 4.120 0.000 0.000 0.291 8 V C -0.257 175.817 176.094 -0.034 0.000 1.024 8 V CA -0.805 61.459 62.300 -0.060 0.000 0.861 8 V CB 1.525 33.315 31.823 -0.055 0.000 0.985 8 V HN 0.704 nan 8.190 nan 0.000 0.436 9 K N 3.577 123.837 120.400 -0.233 0.000 2.324 9 K HA 0.606 4.926 4.320 0.000 0.000 0.253 9 K C -1.231 175.093 176.600 -0.461 0.000 0.932 9 K CA -0.847 55.254 56.287 -0.309 0.000 0.799 9 K CB 1.955 34.285 32.500 -0.284 0.000 1.154 9 K HN 0.694 nan 8.250 nan 0.000 0.425 10 H N 1.117 120.115 119.070 -0.119 0.000 2.511 10 H HA 0.066 4.622 4.556 0.000 0.000 0.328 10 H C 0.795 176.063 175.328 -0.100 0.000 1.044 10 H CA -0.282 55.735 56.048 -0.051 0.000 1.212 10 H CB 2.034 31.813 29.762 0.027 0.000 1.428 10 H HN 0.802 nan 8.280 nan 0.000 0.483 11 S N 2.244 117.949 115.700 0.007 0.000 2.428 11 S HA -0.136 4.334 4.470 0.000 0.000 0.230 11 S C 0.814 175.417 174.600 0.004 0.000 1.014 11 S CA 0.543 58.724 58.200 -0.032 0.000 0.957 11 S CB 0.075 63.251 63.200 -0.040 0.000 0.784 11 S HN 0.770 nan 8.310 nan 0.000 0.499 12 Q N 0.841 120.676 119.800 0.058 0.000 2.481 12 Q HA -0.165 4.175 4.340 0.000 0.000 0.258 12 Q C 0.075 176.092 176.000 0.029 0.000 0.961 12 Q CA 1.080 56.918 55.803 0.057 0.000 1.121 12 Q CB -2.522 26.241 28.738 0.040 0.000 1.503 12 Q HN 0.940 nan 8.270 nan 0.000 0.544 13 T N -4.103 110.460 114.554 0.016 0.000 2.838 13 T HA 0.417 4.768 4.350 0.000 0.000 0.292 13 T C 0.239 174.932 174.700 -0.011 0.000 1.113 13 T CA -0.316 61.778 62.100 -0.010 0.000 1.008 13 T CB 1.489 70.341 68.868 -0.025 0.000 1.259 13 T HN 0.082 nan 8.240 nan 0.000 0.520 14 D N -0.326 120.055 120.400 -0.032 0.000 2.325 14 D HA 0.079 4.719 4.640 0.000 0.000 0.234 14 D C -0.049 176.226 176.300 -0.041 0.000 1.122 14 D CA -0.086 53.894 54.000 -0.032 0.000 0.850 14 D CB 0.051 40.822 40.800 -0.048 0.000 0.921 14 D HN 0.367 nan 8.370 nan 0.000 0.513 15 Q N 0.681 120.456 119.800 -0.043 0.000 2.309 15 Q HA 0.304 4.644 4.340 0.000 0.000 0.264 15 Q C -0.201 175.764 176.000 -0.060 0.000 1.008 15 Q CA -0.541 55.233 55.803 -0.048 0.000 0.853 15 Q CB 2.050 30.764 28.738 -0.039 0.000 1.314 15 Q HN 0.279 nan 8.270 nan 0.000 0.448 16 E N 2.693 122.853 120.200 -0.068 0.000 2.413 16 E HA 0.111 4.462 4.350 0.000 0.000 0.263 16 E C -2.093 174.466 176.600 -0.069 0.000 1.015 16 E CA -1.265 55.089 56.400 -0.077 0.000 0.916 16 E CB 0.189 29.848 29.700 -0.068 0.000 0.947 16 E HN 0.208 nan 8.360 nan 0.000 0.440 17 P HA 0.085 nan 4.420 nan 0.000 0.274 17 P C -0.723 176.533 177.300 -0.074 0.000 1.237 17 P CA -0.152 62.892 63.100 -0.092 0.000 0.793 17 P CB 0.591 32.211 31.700 -0.134 0.000 0.977 18 M N 1.246 120.809 119.600 -0.061 0.000 2.157 18 M HA 0.190 4.670 4.480 0.000 0.000 0.354 18 M C -0.199 176.082 176.300 -0.032 0.000 1.170 18 M CA -0.568 54.709 55.300 -0.038 0.000 1.060 18 M CB 0.413 32.999 32.600 -0.024 0.000 1.615 18 M HN 0.355 nan 8.290 nan 0.000 0.460 19 c N 5.216 123.802 118.600 -0.023 0.000 2.676 19 c HA 0.256 4.827 4.570 0.000 0.000 0.416 19 c C -1.543 172.557 174.090 0.017 0.000 1.299 19 c CA -0.475 55.849 56.329 -0.008 0.000 2.048 19 c CB -0.247 42.256 42.510 -0.011 0.000 2.713 19 c HN 0.570 nan 8.230 nan 0.000 0.624 20 P HA 0.061 nan 4.420 nan 0.000 0.265 20 P C -0.270 177.050 177.300 0.033 0.000 1.193 20 P CA 0.047 63.178 63.100 0.053 0.000 0.765 20 P CB 0.317 32.064 31.700 0.078 0.000 0.823 21 V N 3.970 123.901 119.914 0.029 0.000 2.584 21 V HA 0.184 4.304 4.120 0.000 0.000 0.303 21 V C 1.364 177.469 176.094 0.019 0.000 1.035 21 V CA 2.144 64.456 62.300 0.020 0.000 1.172 21 V CB -0.763 31.070 31.823 0.018 0.000 0.896 21 V HN 0.993 nan 8.190 nan 0.000 0.486 22 G N 4.995 113.804 108.800 0.016 0.000 2.176 22 G HA2 -0.208 3.752 3.960 0.000 0.000 0.232 22 G HA3 -0.208 3.752 3.960 0.000 0.000 0.232 22 G C -0.046 174.865 174.900 0.018 0.000 0.986 22 G CA 0.215 45.324 45.100 0.015 0.000 0.643 22 G HN 0.764 nan 8.290 nan 0.000 0.522 23 M N 1.235 120.847 119.600 0.020 0.000 2.243 23 M HA 0.316 4.796 4.480 0.000 0.000 0.324 23 M C -0.170 176.139 176.300 0.015 0.000 1.031 23 M CA -0.630 54.683 55.300 0.021 0.000 0.949 23 M CB 1.648 34.263 32.600 0.026 0.000 1.615 23 M HN 0.195 nan 8.290 nan 0.000 0.430 24 N N 3.321 122.031 118.700 0.017 0.000 2.488 24 N HA 0.121 4.861 4.740 0.000 0.000 0.274 24 N C -0.996 174.521 175.510 0.011 0.000 1.111 24 N CA -0.039 53.022 53.050 0.018 0.000 0.974 24 N CB 1.184 39.686 38.487 0.026 0.000 1.089 24 N HN 0.616 nan 8.380 nan 0.000 0.465 25 K N 3.914 124.320 120.400 0.010 0.000 2.316 25 K HA 0.088 4.408 4.320 0.000 0.000 0.289 25 K C 0.847 177.473 176.600 0.043 0.000 1.070 25 K CA -0.451 55.835 56.287 -0.003 0.000 0.928 25 K CB 0.657 33.154 32.500 -0.004 0.000 1.039 25 K HN 0.485 nan 8.250 nan 0.000 0.480 26 L N 4.524 125.770 121.223 0.039 0.000 2.131 26 L HA 0.136 4.476 4.340 0.000 0.000 0.206 26 L C 0.140 177.247 176.870 0.396 0.000 1.087 26 L CA 1.017 55.979 54.840 0.203 0.000 0.767 26 L CB -0.507 41.703 42.059 0.253 0.000 0.917 26 L HN 0.839 nan 8.230 nan 0.000 0.441 27 W N -4.579 116.738 121.300 0.028 0.000 2.986 27 W HA 0.636 5.296 4.660 0.000 0.000 0.345 27 W C -1.190 175.339 176.519 0.016 0.000 1.191 27 W CA -1.040 56.322 57.345 0.029 0.000 1.170 27 W CB 0.201 29.689 29.460 0.046 0.000 1.438 27 W HN -0.399 nan 8.180 nan 0.000 0.567 28 S N 0.442 116.328 115.700 0.310 0.000 2.648 28 S HA 0.971 5.441 4.470 0.000 0.000 0.305 28 S C -0.149 174.608 174.600 0.262 0.000 1.094 28 S CA -0.062 58.216 58.200 0.131 0.000 0.983 28 S CB 1.690 64.911 63.200 0.035 0.000 1.101 28 S HN 1.242 nan 8.310 nan 0.000 0.514 29 G N 0.123 108.977 108.800 0.090 0.000 2.500 29 G HA2 0.515 4.475 3.960 0.000 0.000 0.299 29 G HA3 0.515 4.475 3.960 0.000 0.000 0.299 29 G C -2.383 172.424 174.900 -0.155 0.000 1.242 29 G CA -0.562 44.604 45.100 0.109 0.000 0.859 29 G HN 0.491 nan 8.290 nan 0.000 0.481 30 Y N 0.703 121.225 120.300 0.370 0.000 2.377 30 Y HA 0.556 5.106 4.550 0.000 0.000 0.339 30 Y C 0.676 176.936 175.900 0.599 0.000 1.011 30 Y CA -0.657 57.690 58.100 0.412 0.000 1.093 30 Y CB 2.299 40.972 38.460 0.355 0.000 1.201 30 Y HN 0.286 nan 8.280 nan 0.000 0.455 31 S N 4.126 120.222 115.700 0.660 0.000 2.465 31 S HA 0.088 4.558 4.470 0.000 0.000 0.307 31 S C -0.402 174.549 174.600 0.584 0.000 1.187 31 S CA -0.279 58.275 58.200 0.590 0.000 1.141 31 S CB -0.511 62.951 63.200 0.436 0.000 1.108 31 S HN 0.431 nan 8.310 nan 0.000 0.525 32 L N 5.124 126.565 121.223 0.362 0.000 2.265 32 L HA 0.399 4.739 4.340 0.000 0.000 0.288 32 L C 0.473 177.250 176.870 -0.155 0.000 1.058 32 L CA -0.011 54.768 54.840 -0.101 0.000 0.809 32 L CB 0.868 42.773 42.059 -0.255 0.000 1.179 32 L HN 0.537 nan 8.230 nan 0.000 0.429 33 L N 6.046 127.144 121.223 -0.208 0.000 2.185 33 L HA 0.354 4.694 4.340 0.000 0.000 0.198 33 L C -0.547 176.290 176.870 -0.055 0.000 1.079 33 L CA 0.861 55.635 54.840 -0.111 0.000 0.780 33 L CB -0.071 41.940 42.059 -0.079 0.000 0.955 33 L HN 0.767 nan 8.230 nan 0.000 0.462 34 Y N -4.447 115.666 120.300 -0.311 0.000 2.702 34 Y HA 0.570 5.120 4.550 0.000 0.000 0.336 34 Y C -1.517 174.349 175.900 -0.057 0.000 1.203 34 Y CA -2.287 55.638 58.100 -0.291 0.000 1.072 34 Y CB -0.021 38.334 38.460 -0.174 0.000 1.327 34 Y HN -0.178 nan 8.280 nan 0.000 0.456 35 F N 1.275 121.275 119.950 0.082 0.000 2.470 35 F HA 0.622 5.149 4.527 0.000 0.000 0.329 35 F C -0.110 175.787 175.800 0.162 0.000 1.072 35 F CA -1.457 56.573 58.000 0.050 0.000 0.989 35 F CB 2.076 40.947 39.000 -0.216 0.000 1.193 35 F HN 0.678 nan 8.300 nan 0.000 0.481 36 E N 0.606 121.054 120.200 0.413 0.000 2.220 36 E HA 0.580 4.930 4.350 0.000 0.000 0.256 36 E C -0.829 175.920 176.600 0.248 0.000 0.881 36 E CA -0.430 56.169 56.400 0.332 0.000 0.766 36 E CB 1.308 31.246 29.700 0.398 0.000 1.187 36 E HN 0.812 nan 8.360 nan 0.000 0.419 37 G N 3.175 112.030 108.800 0.093 0.000 2.544 37 G HA2 0.239 4.199 3.960 0.000 0.000 0.313 37 G HA3 0.239 4.199 3.960 0.000 0.000 0.313 37 G C -0.341 174.548 174.900 -0.017 0.000 1.316 37 G CA -0.357 44.766 45.100 0.040 0.000 0.944 37 G HN 0.497 nan 8.290 nan 0.000 0.489 38 Q N 1.169 120.939 119.800 -0.049 0.000 2.475 38 Q HA -0.192 4.148 4.340 0.000 0.000 0.280 38 Q C 0.355 176.343 176.000 -0.021 0.000 1.234 38 Q CA 1.326 57.082 55.803 -0.078 0.000 0.873 38 Q CB -1.524 27.137 28.738 -0.128 0.000 1.256 38 Q HN 1.120 nan 8.270 nan 0.000 0.475 39 E N -1.704 118.511 120.200 0.026 0.000 2.476 39 E HA -0.258 4.093 4.350 0.000 0.000 0.251 39 E C -0.107 176.522 176.600 0.049 0.000 1.130 39 E CA 1.272 57.704 56.400 0.053 0.000 0.736 39 E CB -0.502 29.215 29.700 0.029 0.000 1.298 39 E HN 0.275 nan 8.360 nan 0.000 0.400 40 K N 0.466 120.898 120.400 0.054 0.000 2.507 40 K HA 0.593 4.913 4.320 0.000 0.000 0.252 40 K C -0.836 175.816 176.600 0.086 0.000 0.943 40 K CA -0.132 56.177 56.287 0.037 0.000 0.808 40 K CB 1.542 34.041 32.500 -0.001 0.000 1.142 40 K HN 0.148 nan 8.250 nan 0.000 0.426 41 A N 3.387 126.254 122.820 0.078 0.000 2.388 41 A HA 0.404 4.724 4.320 0.000 0.000 0.257 41 A C -1.009 176.637 177.584 0.104 0.000 1.095 41 A CA -0.039 52.077 52.037 0.132 0.000 0.791 41 A CB 0.049 18.977 19.000 -0.120 0.000 1.029 41 A HN 0.817 nan 8.150 nan 0.000 0.489 42 H N 2.278 121.385 119.070 0.061 0.000 2.906 42 H HA 0.360 4.916 4.556 0.000 0.000 0.324 42 H C -0.611 174.693 175.328 -0.041 0.000 0.973 42 H CA -0.630 55.402 56.048 -0.026 0.000 1.321 42 H CB 0.427 30.173 29.762 -0.027 0.000 1.535 42 H HN 0.742 nan 8.280 nan 0.000 0.518 43 N N 3.422 121.807 118.700 -0.525 0.000 2.476 43 N HA 0.203 4.943 4.740 0.000 0.000 0.275 43 N C -0.686 174.494 175.510 -0.550 0.000 1.190 43 N CA -0.700 52.092 53.050 -0.431 0.000 0.977 43 N CB 1.370 39.676 38.487 -0.303 0.000 1.200 43 N HN 0.554 nan 8.380 nan 0.000 0.515 44 Q N 0.860 120.456 119.800 -0.339 0.000 2.337 44 Q HA 0.182 4.522 4.340 0.000 0.000 0.266 44 Q C -1.022 174.909 176.000 -0.115 0.000 1.023 44 Q CA -0.542 55.121 55.803 -0.233 0.000 0.829 44 Q CB 1.865 30.480 28.738 -0.206 0.000 1.306 44 Q HN 0.506 nan 8.270 nan 0.000 0.449 45 D N 2.770 123.136 120.400 -0.058 0.000 2.401 45 D HA 0.015 4.655 4.640 0.000 0.000 0.254 45 D C 0.908 177.248 176.300 0.067 0.000 1.192 45 D CA 0.106 54.103 54.000 -0.005 0.000 0.885 45 D CB 0.857 41.665 40.800 0.014 0.000 1.147 45 D HN 0.536 nan 8.370 nan 0.000 0.478 46 L N 3.239 124.513 121.223 0.085 0.000 2.450 46 L HA -0.050 4.290 4.340 0.000 0.000 0.224 46 L C 2.166 179.236 176.870 0.334 0.000 1.149 46 L CA 0.944 55.894 54.840 0.183 0.000 0.816 46 L CB -0.052 42.058 42.059 0.085 0.000 0.932 46 L HN 0.483 nan 8.230 nan 0.000 0.449 47 G N -0.703 108.229 108.800 0.220 0.000 3.088 47 G HA2 0.265 4.225 3.960 0.000 0.000 0.217 47 G HA3 0.265 4.225 3.960 0.000 0.000 0.217 47 G C 0.539 175.530 174.900 0.151 0.000 1.159 47 G CA -0.250 44.976 45.100 0.210 0.000 0.760 47 G HN 0.090 nan 8.290 nan 0.000 0.550 48 L N -0.238 121.067 121.223 0.138 0.000 2.330 48 L HA 0.510 4.850 4.340 0.000 0.000 0.271 48 L C 1.698 178.635 176.870 0.113 0.000 1.013 48 L CA -0.969 53.936 54.840 0.108 0.000 0.816 48 L CB 1.924 44.038 42.059 0.091 0.000 1.287 48 L HN 0.029 nan 8.230 nan 0.000 0.435 49 A N 1.902 124.777 122.820 0.092 0.000 2.032 49 A HA -0.127 4.193 4.320 0.000 0.000 0.221 49 A C 1.979 179.722 177.584 0.264 0.000 1.165 49 A CA 1.894 53.990 52.037 0.099 0.000 0.645 49 A CB -0.903 18.160 19.000 0.105 0.000 0.807 49 A HN 1.016 nan 8.150 nan 0.000 0.453 50 G N -0.222 108.710 108.800 0.219 0.000 2.498 50 G HA2 -0.101 3.859 3.960 0.000 0.000 0.219 50 G HA3 -0.101 3.859 3.960 0.000 0.000 0.219 50 G C 1.628 176.630 174.900 0.169 0.000 1.119 50 G CA 1.343 46.565 45.100 0.202 0.000 0.766 50 G HN 0.900 nan 8.290 nan 0.000 0.552 51 S N -1.821 113.986 115.700 0.179 0.000 2.603 51 S HA 0.109 4.579 4.470 0.000 0.000 0.220 51 S C 0.758 175.564 174.600 0.344 0.000 0.967 51 S CA -0.082 58.235 58.200 0.194 0.000 0.920 51 S CB -0.284 63.046 63.200 0.215 0.000 0.773 51 S HN 0.171 nan 8.310 nan 0.000 0.529 52 c N 2.416 121.226 118.600 0.351 0.000 2.317 52 c HA 0.655 5.225 4.570 0.000 0.000 0.306 52 c C -0.379 174.058 174.090 0.580 0.000 1.087 52 c CA -1.146 55.428 56.329 0.407 0.000 1.529 52 c CB -1.089 41.526 42.510 0.174 0.000 1.880 52 c HN 0.628 nan 8.230 nan 0.000 0.417 53 L N 5.428 126.988 121.223 0.561 0.000 2.281 53 L HA 0.479 4.819 4.340 0.000 0.000 0.285 53 L C 1.357 178.567 176.870 0.566 0.000 1.074 53 L CA 0.524 55.690 54.840 0.545 0.000 0.817 53 L CB 1.168 43.582 42.059 0.592 0.000 1.168 53 L HN 0.773 nan 8.230 nan 0.000 0.434 54 A N 5.877 128.935 122.820 0.398 0.000 1.917 54 A HA -0.086 4.234 4.320 0.000 0.000 0.219 54 A C 1.063 178.905 177.584 0.429 0.000 1.182 54 A CA 1.306 53.546 52.037 0.338 0.000 0.633 54 A CB -0.237 18.815 19.000 0.087 0.000 0.819 54 A HN 0.698 nan 8.150 nan 0.000 0.448 55 R N -1.546 119.171 120.500 0.361 0.000 2.393 55 R HA 0.503 4.843 4.340 0.000 0.000 0.315 55 R C -1.125 175.317 176.300 0.237 0.000 0.952 55 R CA -0.590 55.685 56.100 0.292 0.000 0.842 55 R CB 1.383 31.780 30.300 0.162 0.000 1.163 55 R HN 0.361 nan 8.270 nan 0.000 0.450 56 F N 1.653 121.467 119.950 -0.226 0.000 2.380 56 F HA 0.479 5.006 4.527 0.000 0.000 0.325 56 F C 0.029 175.668 175.800 -0.268 0.000 1.136 56 F CA 0.301 57.997 58.000 -0.507 0.000 1.171 56 F CB 1.432 39.607 39.000 -1.375 0.000 1.230 56 F HN 0.438 nan 8.300 nan 0.000 0.554 57 S N 1.567 116.482 115.700 -1.309 0.000 2.580 57 S HA 0.193 4.663 4.470 0.000 0.000 0.281 57 S C 0.290 174.336 174.600 -0.925 0.000 1.129 57 S CA -0.119 57.620 58.200 -0.768 0.000 0.862 57 S CB 0.660 63.728 63.200 -0.220 0.000 1.090 57 S HN 0.985 nan 8.310 nan 0.000 0.451 58 T N 0.885 115.145 114.554 -0.488 0.000 2.962 58 T HA 0.091 4.441 4.350 0.000 0.000 0.270 58 T C 0.676 175.262 174.700 -0.192 0.000 1.088 58 T CA 1.046 63.004 62.100 -0.236 0.000 1.127 58 T CB -0.267 68.552 68.868 -0.082 0.000 0.883 58 T HN 0.470 nan 8.240 nan 0.000 0.493 59 M N 2.670 122.120 119.600 -0.251 0.000 1.949 59 M HA 0.400 4.881 4.480 0.000 0.000 0.234 59 M C -2.649 173.498 176.300 -0.254 0.000 0.855 59 M CA -3.058 51.998 55.300 -0.405 0.000 0.800 59 M CB 1.955 34.237 32.600 -0.531 0.000 1.697 59 M HN -0.220 nan 8.290 nan 0.000 0.357 60 P HA 0.147 nan 4.420 nan 0.000 0.249 60 P C -0.514 176.778 177.300 -0.014 0.000 1.229 60 P CA 0.400 63.484 63.100 -0.028 0.000 0.788 60 P CB -0.347 31.461 31.700 0.181 0.000 1.072 61 F N 0.254 120.104 119.950 -0.166 0.000 2.640 61 F HA 0.747 5.274 4.527 0.000 0.000 0.324 61 F C -0.969 174.901 175.800 0.117 0.000 1.077 61 F CA -1.832 56.104 58.000 -0.107 0.000 0.965 61 F CB 0.569 39.355 39.000 -0.357 0.000 1.351 61 F HN -0.282 nan 8.300 nan 0.000 0.487 62 L N 0.277 121.749 121.223 0.416 0.000 2.322 62 L HA 0.851 5.191 4.340 0.000 0.000 0.252 62 L C -1.423 175.713 176.870 0.443 0.000 1.055 62 L CA -1.480 53.590 54.840 0.383 0.000 0.849 62 L CB 1.556 43.779 42.059 0.273 0.000 1.446 62 L HN 0.918 nan 8.230 nan 0.000 0.416 63 Y N -1.728 118.715 120.300 0.239 0.000 2.588 63 Y HA 0.906 5.456 4.550 0.000 0.000 0.343 63 Y C -1.215 174.789 175.900 0.173 0.000 1.065 63 Y CA -1.409 56.806 58.100 0.191 0.000 1.038 63 Y CB 1.546 40.118 38.460 0.188 0.000 1.297 63 Y HN 0.905 nan 8.280 nan 0.000 0.467 64 c N 2.410 121.136 118.600 0.210 0.000 2.889 64 c HA 0.731 5.301 4.570 0.000 0.000 0.307 64 c C -0.852 173.365 174.090 0.212 0.000 1.251 64 c CA -0.884 55.496 56.329 0.085 0.000 1.593 64 c CB 1.406 43.944 42.510 0.047 0.000 2.104 64 c HN 1.015 nan 8.230 nan 0.000 0.476 65 N N -0.333 118.459 118.700 0.153 0.000 2.381 65 N HA 0.584 5.325 4.740 0.000 0.000 0.294 65 N C -2.519 173.044 175.510 0.088 0.000 1.216 65 N CA -1.469 51.676 53.050 0.159 0.000 0.803 65 N CB 0.358 38.966 38.487 0.202 0.000 1.372 65 N HN 0.177 nan 8.380 nan 0.000 0.500 66 P HA -0.066 nan 4.420 nan 0.000 0.218 66 P C 1.077 178.397 177.300 0.034 0.000 1.146 66 P CA 1.526 64.653 63.100 0.046 0.000 0.820 66 P CB -0.120 31.604 31.700 0.041 0.000 0.778 67 G N -1.121 107.704 108.800 0.041 0.000 2.807 67 G HA2 -0.131 3.829 3.960 0.000 0.000 0.207 67 G HA3 -0.131 3.829 3.960 0.000 0.000 0.207 67 G C -0.060 174.844 174.900 0.007 0.000 1.151 67 G CA 0.176 45.292 45.100 0.026 0.000 0.800 67 G HN 0.135 nan 8.290 nan 0.000 0.523 68 D N -1.473 118.929 120.400 0.004 0.000 2.775 68 D HA -0.149 4.491 4.640 0.000 0.000 0.235 68 D C -0.227 176.044 176.300 -0.048 0.000 1.120 68 D CA 0.608 54.598 54.000 -0.017 0.000 0.708 68 D CB -1.333 39.457 40.800 -0.017 0.000 1.084 68 D HN 0.205 nan 8.370 nan 0.000 0.434 69 V N 0.197 120.076 119.914 -0.059 0.000 2.588 69 V HA 0.581 4.701 4.120 0.000 0.000 0.304 69 V C 0.435 176.411 176.094 -0.197 0.000 1.042 69 V CA -0.688 61.522 62.300 -0.151 0.000 0.877 69 V CB 2.365 34.102 31.823 -0.144 0.000 0.996 69 V HN 0.335 nan 8.190 nan 0.000 0.425 70 c N 3.767 122.180 118.600 -0.311 0.000 2.614 70 c HA 0.780 5.350 4.570 0.000 0.000 0.320 70 c C -0.950 172.845 174.090 -0.491 0.000 1.200 70 c CA -1.081 55.068 56.329 -0.300 0.000 1.700 70 c CB 1.362 43.781 42.510 -0.151 0.000 2.275 70 c HN 0.790 nan 8.230 nan 0.000 0.492 71 Y N 0.367 120.419 120.300 -0.413 0.000 2.391 71 Y HA 0.507 5.057 4.550 0.000 0.000 0.341 71 Y C -0.488 175.341 175.900 -0.117 0.000 0.965 71 Y CA -0.515 57.399 58.100 -0.310 0.000 1.067 71 Y CB 1.279 39.445 38.460 -0.491 0.000 1.199 71 Y HN 0.735 nan 8.280 nan 0.000 0.450 72 Y N 2.067 122.372 120.300 0.009 0.000 2.341 72 Y HA 0.558 5.108 4.550 0.000 0.000 0.338 72 Y C 0.446 176.337 175.900 -0.015 0.000 0.965 72 Y CA -0.788 57.300 58.100 -0.020 0.000 1.108 72 Y CB 1.454 39.881 38.460 -0.054 0.000 1.180 72 Y HN 0.839 nan 8.280 nan 0.000 0.458 73 A N 3.609 125.951 122.820 -0.798 0.000 2.665 73 A HA -0.251 4.069 4.320 0.000 0.000 0.301 73 A C 0.498 177.920 177.584 -0.270 0.000 1.509 73 A CA 1.523 53.168 52.037 -0.654 0.000 0.789 73 A CB -2.083 16.363 19.000 -0.923 0.000 1.024 73 A HN 0.681 nan 8.150 nan 0.000 0.460 74 S N -1.827 113.810 115.700 -0.105 0.000 2.664 74 S HA 0.398 4.868 4.470 0.000 0.000 0.245 74 S C 0.704 175.283 174.600 -0.034 0.000 1.019 74 S CA 0.363 58.557 58.200 -0.010 0.000 0.996 74 S CB 0.344 63.640 63.200 0.160 0.000 0.878 74 S HN 0.797 nan 8.310 nan 0.000 0.493 75 R N 1.074 121.549 120.500 -0.042 0.000 2.867 75 R HA 0.398 4.738 4.340 0.000 0.000 0.094 75 R C -0.830 175.438 176.300 -0.054 0.000 0.651 75 R CA -0.330 55.745 56.100 -0.042 0.000 0.468 75 R CB 0.233 30.534 30.300 0.001 0.000 0.402 75 R HN 0.137 nan 8.270 nan 0.000 0.328 76 N N 0.336 119.009 118.700 -0.045 0.000 2.547 76 N HA 0.157 4.897 4.740 0.000 0.000 0.285 76 N C -1.544 173.952 175.510 -0.022 0.000 1.600 76 N CA -0.164 52.860 53.050 -0.043 0.000 0.872 76 N CB 0.720 39.186 38.487 -0.036 0.000 1.412 76 N HN 0.229 nan 8.380 nan 0.000 0.489 77 D N 1.382 121.771 120.400 -0.019 0.000 2.423 77 D HA 0.350 4.990 4.640 0.000 0.000 0.255 77 D C 0.237 176.544 176.300 0.013 0.000 1.174 77 D CA 0.365 54.399 54.000 0.056 0.000 1.008 77 D CB 1.200 42.099 40.800 0.166 0.000 1.101 77 D HN 0.267 nan 8.370 nan 0.000 0.516 78 K N -1.889 118.583 120.400 0.120 0.000 2.428 78 K HA 0.666 4.986 4.320 0.000 0.000 0.279 78 K C -1.309 175.375 176.600 0.140 0.000 1.041 78 K CA -0.931 55.372 56.287 0.026 0.000 0.887 78 K CB 1.327 33.787 32.500 -0.066 0.000 1.535 78 K HN 0.403 nan 8.250 nan 0.000 0.417 79 S N -0.558 115.141 115.700 -0.002 0.000 2.595 79 S HA 0.635 5.105 4.470 0.000 0.000 0.281 79 S C -1.513 172.937 174.600 -0.251 0.000 1.117 79 S CA -0.795 57.446 58.200 0.069 0.000 0.873 79 S CB 0.765 64.113 63.200 0.246 0.000 1.108 79 S HN 0.548 nan 8.310 nan 0.000 0.477 80 Y N -0.190 119.872 120.300 -0.397 0.000 2.442 80 Y HA 0.686 5.236 4.550 0.000 0.000 0.344 80 Y C -1.216 174.454 175.900 -0.383 0.000 0.976 80 Y CA -0.514 57.415 58.100 -0.286 0.000 1.040 80 Y CB 1.705 39.772 38.460 -0.656 0.000 1.228 80 Y HN 0.817 nan 8.280 nan 0.000 0.451 81 W N 2.917 124.388 121.300 0.286 0.000 3.033 81 W HA 0.662 5.322 4.660 0.000 0.000 0.336 81 W C -1.284 175.399 176.519 0.273 0.000 1.173 81 W CA -1.012 56.497 57.345 0.273 0.000 1.185 81 W CB 0.904 30.566 29.460 0.336 0.000 1.425 81 W HN 0.215 nan 8.180 nan 0.000 0.536 82 L N 2.819 124.297 121.223 0.425 0.000 2.461 82 L HA 0.298 4.638 4.340 0.000 0.000 0.272 82 L C 0.894 177.955 176.870 0.319 0.000 1.197 82 L CA 0.296 55.318 54.840 0.304 0.000 0.836 82 L CB 0.404 42.554 42.059 0.151 0.000 1.105 82 L HN 0.633 nan 8.230 nan 0.000 0.477 83 S N -0.020 115.840 115.700 0.266 0.000 2.759 83 S HA 0.705 5.175 4.470 0.000 0.000 0.310 83 S C -0.186 174.515 174.600 0.168 0.000 1.123 83 S CA -0.477 57.873 58.200 0.250 0.000 0.959 83 S CB 1.927 65.333 63.200 0.344 0.000 1.172 83 S HN 0.686 nan 8.310 nan 0.000 0.539 84 T N -2.210 112.425 114.554 0.135 0.000 2.902 84 T HA 0.446 4.796 4.350 0.000 0.000 0.287 84 T C 1.220 175.929 174.700 0.014 0.000 1.048 84 T CA 0.169 62.293 62.100 0.040 0.000 0.941 84 T CB 0.073 68.922 68.868 -0.032 0.000 1.432 84 T HN 0.914 nan 8.240 nan 0.000 0.586 85 T N -1.851 112.676 114.554 -0.044 0.000 3.129 85 T HA 0.433 4.783 4.350 0.000 0.000 0.251 85 T C 1.005 175.644 174.700 -0.102 0.000 1.117 85 T CA -0.044 62.017 62.100 -0.064 0.000 1.034 85 T CB -0.852 67.979 68.868 -0.061 0.000 0.968 85 T HN 0.972 nan 8.240 nan 0.000 0.526 86 A N 4.046 126.756 122.820 -0.182 0.000 2.584 86 A HA 0.371 4.691 4.320 0.000 0.000 0.239 86 A C -1.474 176.040 177.584 -0.116 0.000 1.043 86 A CA -1.037 50.803 52.037 -0.329 0.000 0.756 86 A CB -0.306 18.107 19.000 -0.978 0.000 0.963 86 A HN 0.412 nan 8.150 nan 0.000 0.511 87 P HA -0.010 nan 4.420 nan 0.000 0.267 87 P C -0.207 177.175 177.300 0.138 0.000 1.200 87 P CA -0.317 62.792 63.100 0.016 0.000 0.772 87 P CB 0.438 32.141 31.700 0.006 0.000 0.855 88 L N 4.868 126.078 121.223 -0.021 0.000 2.562 88 L HA 0.098 4.438 4.340 0.000 0.000 0.271 88 L C -1.475 175.432 176.870 0.061 0.000 1.167 88 L CA -0.871 53.927 54.840 -0.070 0.000 0.917 88 L CB -0.415 41.523 42.059 -0.203 0.000 1.187 88 L HN 0.377 nan 8.230 nan 0.000 0.482 89 P HA 0.106 nan 4.420 nan 0.000 0.277 89 P C 0.476 177.845 177.300 0.116 0.000 1.240 89 P CA -0.623 62.543 63.100 0.110 0.000 0.798 89 P CB 0.914 32.641 31.700 0.045 0.000 0.979 90 M N 0.748 120.384 119.600 0.061 0.000 2.476 90 M HA 0.076 4.556 4.480 0.000 0.000 0.262 90 M C 1.065 177.379 176.300 0.023 0.000 1.079 90 M CA 1.375 56.702 55.300 0.046 0.000 1.104 90 M CB -1.083 31.525 32.600 0.014 0.000 1.409 90 M HN 0.508 nan 8.290 nan 0.000 0.467 91 M N -2.788 116.769 119.600 -0.072 0.000 2.833 91 M HA 0.502 4.982 4.480 0.000 0.000 0.270 91 M C -2.865 173.090 176.300 -0.575 0.000 1.209 91 M CA -1.843 53.227 55.300 -0.385 0.000 0.826 91 M CB 0.971 33.434 32.600 -0.228 0.000 1.657 91 M HN -0.372 nan 8.290 nan 0.000 0.492 92 P HA 0.063 nan 4.420 nan 0.000 0.261 92 P C -0.648 176.499 177.300 -0.255 0.000 1.165 92 P CA -0.170 62.629 63.100 -0.502 0.000 0.759 92 P CB 0.143 31.641 31.700 -0.337 0.000 0.772 93 V N 0.791 120.576 119.914 -0.215 0.000 2.481 93 V HA 0.788 4.908 4.120 0.000 0.000 0.286 93 V C 0.071 176.100 176.094 -0.108 0.000 1.042 93 V CA -1.068 61.138 62.300 -0.158 0.000 0.928 93 V CB 1.072 32.764 31.823 -0.218 0.000 0.986 93 V HN 0.585 nan 8.190 nan 0.000 0.462 94 A N 2.594 125.373 122.820 -0.069 0.000 2.340 94 A HA 0.742 5.062 4.320 0.000 0.000 0.331 94 A C 0.411 177.978 177.584 -0.029 0.000 1.140 94 A CA -0.128 51.881 52.037 -0.047 0.000 0.801 94 A CB 0.598 19.573 19.000 -0.043 0.000 1.234 94 A HN 1.152 nan 8.150 nan 0.000 0.469 95 E N -0.286 119.903 120.200 -0.019 0.000 3.422 95 E HA -0.380 3.970 4.350 0.000 0.000 0.426 95 E C 1.035 177.620 176.600 -0.026 0.000 1.588 95 E CA 1.798 58.192 56.400 -0.010 0.000 1.437 95 E CB -0.729 28.966 29.700 -0.009 0.000 1.496 95 E HN 0.854 nan 8.360 nan 0.000 0.445 96 E N 1.131 121.319 120.200 -0.021 0.000 2.171 96 E HA -0.187 4.163 4.350 0.000 0.000 0.197 96 E C 1.313 177.900 176.600 -0.021 0.000 0.997 96 E CA 1.965 58.349 56.400 -0.027 0.000 0.810 96 E CB -0.246 29.445 29.700 -0.015 0.000 0.738 96 E HN 0.323 nan 8.360 nan 0.000 0.467 97 D N -0.596 119.803 120.400 -0.003 0.000 2.350 97 D HA -0.078 4.562 4.640 0.000 0.000 0.216 97 D C 1.686 178.036 176.300 0.084 0.000 0.968 97 D CA 0.466 54.488 54.000 0.038 0.000 0.894 97 D CB -0.024 40.797 40.800 0.035 0.000 0.909 97 D HN 0.374 nan 8.370 nan 0.000 0.520 98 I N 0.257 120.827 120.570 0.001 0.000 2.353 98 I HA -0.169 4.001 4.170 0.000 0.000 0.248 98 I C 2.531 178.618 176.117 -0.050 0.000 1.119 98 I CA 0.341 61.623 61.300 -0.030 0.000 1.417 98 I CB -0.091 37.812 38.000 -0.161 0.000 1.078 98 I HN -0.134 nan 8.210 nan 0.000 0.421 99 R N 1.210 121.628 120.500 -0.138 0.000 2.159 99 R HA -0.231 4.109 4.340 0.000 0.000 0.249 99 R C -0.554 175.695 176.300 -0.085 0.000 1.136 99 R CA 2.545 58.551 56.100 -0.157 0.000 0.951 99 R CB -1.390 28.854 30.300 -0.094 0.000 0.876 99 R HN 0.237 nan 8.270 nan 0.000 0.440 100 P HA -0.140 nan 4.420 nan 0.000 0.221 100 P C 0.190 177.336 177.300 -0.257 0.000 1.145 100 P CA 1.294 64.295 63.100 -0.166 0.000 0.795 100 P CB -0.002 31.558 31.700 -0.234 0.000 0.775 101 Y N -1.468 118.800 120.300 -0.055 0.000 2.517 101 Y HA 0.064 4.614 4.550 0.000 0.000 0.281 101 Y C 1.132 177.025 175.900 -0.011 0.000 1.125 101 Y CA -0.121 57.973 58.100 -0.010 0.000 1.283 101 Y CB 0.020 38.474 38.460 -0.010 0.000 1.042 101 Y HN -0.148 nan 8.280 nan 0.000 0.547 102 I N 0.122 120.713 120.570 0.035 0.000 2.342 102 I HA 0.094 4.265 4.170 0.000 0.000 0.291 102 I C 0.675 176.866 176.117 0.123 0.000 1.010 102 I CA -0.644 60.683 61.300 0.044 0.000 1.308 102 I CB 0.869 38.743 38.000 -0.211 0.000 1.400 102 I HN -0.103 nan 8.210 nan 0.000 0.488 103 S N 7.113 122.929 115.700 0.193 0.000 2.572 103 S HA 0.296 4.766 4.470 0.000 0.000 0.279 103 S C 0.249 174.953 174.600 0.173 0.000 1.341 103 S CA -0.354 57.948 58.200 0.169 0.000 1.043 103 S CB 0.499 63.820 63.200 0.201 0.000 0.887 103 S HN 0.443 nan 8.310 nan 0.000 0.516 104 R N 1.273 121.817 120.500 0.074 0.000 2.758 104 R HA 0.688 5.028 4.340 0.000 0.000 0.265 104 R C -0.250 176.065 176.300 0.025 0.000 1.016 104 R CA -0.625 55.459 56.100 -0.026 0.000 1.040 104 R CB 0.468 30.694 30.300 -0.124 0.000 1.152 104 R HN 0.892 nan 8.270 nan 0.000 0.503 105 c N -2.226 116.352 118.600 -0.036 0.000 3.241 105 c HA 0.857 5.427 4.570 0.000 0.000 0.312 105 c C -0.452 173.543 174.090 -0.158 0.000 1.350 105 c CA -0.851 55.403 56.329 -0.125 0.000 1.415 105 c CB 1.912 44.337 42.510 -0.142 0.000 1.770 105 c HN 0.654 nan 8.230 nan 0.000 0.466 106 S N 0.035 115.592 115.700 -0.237 0.000 2.540 106 S HA 0.725 5.195 4.470 0.000 0.000 0.275 106 S C -1.061 173.336 174.600 -0.339 0.000 1.123 106 S CA -0.464 57.593 58.200 -0.239 0.000 0.907 106 S CB 1.804 64.910 63.200 -0.157 0.000 1.081 106 S HN 0.829 nan 8.310 nan 0.000 0.476 107 V N 2.424 122.035 119.914 -0.505 0.000 2.347 107 V HA 0.415 4.535 4.120 0.000 0.000 0.280 107 V C -0.388 175.498 176.094 -0.347 0.000 1.021 107 V CA -0.581 61.365 62.300 -0.589 0.000 0.847 107 V CB 0.563 31.597 31.823 -1.314 0.000 0.990 107 V HN 1.052 nan 8.190 nan 0.000 0.444 108 c N 3.637 122.123 118.600 -0.189 0.000 2.382 108 c HA 0.549 5.119 4.570 0.000 0.000 0.327 108 c C 0.342 174.409 174.090 -0.039 0.000 1.250 108 c CA -1.043 55.236 56.329 -0.084 0.000 1.707 108 c CB 0.921 43.410 42.510 -0.035 0.000 2.272 108 c HN 0.927 nan 8.230 nan 0.000 0.506 109 E N 1.527 121.723 120.200 -0.007 0.000 2.223 109 E HA 0.524 4.874 4.350 0.000 0.000 0.282 109 E C -0.162 176.468 176.600 0.050 0.000 1.046 109 E CA -0.047 56.367 56.400 0.024 0.000 0.857 109 E CB 0.662 30.378 29.700 0.025 0.000 1.055 109 E HN 0.871 nan 8.360 nan 0.000 0.409 110 A N 5.242 128.120 122.820 0.095 0.000 2.322 110 A HA 0.520 4.840 4.320 0.000 0.000 0.327 110 A C -1.974 175.726 177.584 0.192 0.000 1.134 110 A CA -1.345 50.759 52.037 0.112 0.000 0.831 110 A CB 1.008 20.067 19.000 0.098 0.000 1.288 110 A HN 0.696 nan 8.150 nan 0.000 0.472 111 P HA 0.215 nan 4.420 nan 0.000 0.240 111 P C 0.220 177.622 177.300 0.171 0.000 1.190 111 P CA 1.319 64.515 63.100 0.159 0.000 0.781 111 P CB 0.438 32.164 31.700 0.043 0.000 0.931 112 A N -0.846 121.924 122.820 -0.084 0.000 2.602 112 A HA 0.523 4.843 4.320 0.000 0.000 0.290 112 A C -0.977 176.175 177.584 -0.719 0.000 1.114 112 A CA -0.551 51.088 52.037 -0.664 0.000 0.683 112 A CB 1.150 19.866 19.000 -0.473 0.000 1.281 112 A HN -0.189 nan 8.150 nan 0.000 0.416 113 V N 0.934 120.328 119.914 -0.866 0.000 2.555 113 V HA 0.490 4.610 4.120 0.000 0.000 0.286 113 V C 0.881 176.926 176.094 -0.083 0.000 1.044 113 V CA 0.307 62.387 62.300 -0.367 0.000 1.026 113 V CB 0.694 32.380 31.823 -0.228 0.000 0.981 113 V HN 1.281 nan 8.190 nan 0.000 0.480 114 A N 6.539 129.361 122.820 0.003 0.000 2.306 114 A HA 0.896 5.216 4.320 0.000 0.000 0.314 114 A C -0.341 177.275 177.584 0.053 0.000 1.164 114 A CA -0.578 51.489 52.037 0.049 0.000 0.822 114 A CB 0.664 19.648 19.000 -0.026 0.000 1.130 114 A HN 0.993 nan 8.150 nan 0.000 0.496 115 I N -1.862 118.721 120.570 0.022 0.000 3.239 115 I HA 0.938 5.108 4.170 0.000 0.000 0.314 115 I C -0.261 175.748 176.117 -0.180 0.000 1.126 115 I CA -1.305 59.947 61.300 -0.080 0.000 0.973 115 I CB 2.290 40.184 38.000 -0.176 0.000 1.252 115 I HN 0.683 nan 8.210 nan 0.000 0.463 116 A N 2.280 124.997 122.820 -0.172 0.000 2.365 116 A HA 0.832 5.152 4.320 0.000 0.000 0.318 116 A C -0.711 176.706 177.584 -0.278 0.000 1.091 116 A CA -0.570 51.320 52.037 -0.245 0.000 0.763 116 A CB 1.650 20.560 19.000 -0.151 0.000 1.248 116 A HN 1.138 nan 8.150 nan 0.000 0.442 117 V N 0.042 119.726 119.914 -0.384 0.000 2.735 117 V HA 0.716 4.836 4.120 0.000 0.000 0.310 117 V C -0.730 175.106 176.094 -0.431 0.000 1.061 117 V CA -0.707 61.417 62.300 -0.294 0.000 0.913 117 V CB 1.660 33.352 31.823 -0.219 0.000 1.005 117 V HN 0.886 nan 8.190 nan 0.000 0.428 118 H N 2.575 121.627 119.070 -0.030 0.000 2.572 118 H HA 0.451 5.007 4.556 0.000 0.000 0.359 118 H C 0.587 175.913 175.328 -0.003 0.000 1.134 118 H CA 0.121 56.171 56.048 0.004 0.000 1.187 118 H CB 2.495 32.275 29.762 0.030 0.000 1.597 118 H HN 0.881 nan 8.280 nan 0.000 0.524 119 S N 1.478 117.241 115.700 0.105 0.000 2.470 119 S HA -0.080 4.390 4.470 0.000 0.000 0.222 119 S C 0.602 175.239 174.600 0.062 0.000 1.024 119 S CA 0.037 58.268 58.200 0.053 0.000 0.931 119 S CB 0.150 63.359 63.200 0.016 0.000 0.791 119 S HN 0.736 nan 8.310 nan 0.000 0.513 120 Q N 0.653 120.510 119.800 0.095 0.000 2.475 120 Q HA -0.207 4.133 4.340 0.000 0.000 0.280 120 Q C -0.805 175.225 176.000 0.049 0.000 1.234 120 Q CA 1.108 56.956 55.803 0.076 0.000 0.873 120 Q CB -1.907 26.861 28.738 0.050 0.000 1.256 120 Q HN 0.835 nan 8.270 nan 0.000 0.475 121 D N -2.563 117.863 120.400 0.043 0.000 2.615 121 D HA 0.350 4.990 4.640 0.000 0.000 0.267 121 D C 0.767 177.070 176.300 0.005 0.000 1.236 121 D CA -0.015 53.995 54.000 0.017 0.000 0.839 121 D CB 1.418 42.219 40.800 0.003 0.000 1.380 121 D HN -0.064 nan 8.370 nan 0.000 0.433 122 V N -0.518 119.386 119.914 -0.016 0.000 2.809 122 V HA 0.098 4.218 4.120 0.000 0.000 0.256 122 V C 0.913 176.986 176.094 -0.035 0.000 1.080 122 V CA 1.129 63.410 62.300 -0.032 0.000 1.102 122 V CB -1.056 30.737 31.823 -0.051 0.000 0.705 122 V HN 0.471 nan 8.190 nan 0.000 0.475 123 S N 0.537 116.217 115.700 -0.032 0.000 2.585 123 S HA 0.524 4.995 4.470 0.000 0.000 0.273 123 S C -0.160 174.416 174.600 -0.040 0.000 1.339 123 S CA -0.542 57.634 58.200 -0.039 0.000 1.028 123 S CB 0.664 63.835 63.200 -0.047 0.000 0.906 123 S HN 0.376 nan 8.310 nan 0.000 0.528 124 I N 3.279 123.825 120.570 -0.040 0.000 2.342 124 I HA 0.291 4.461 4.170 0.000 0.000 0.291 124 I C -1.809 174.293 176.117 -0.024 0.000 1.010 124 I CA -2.278 59.001 61.300 -0.035 0.000 1.308 124 I CB 0.986 38.972 38.000 -0.023 0.000 1.400 124 I HN 0.543 nan 8.210 nan 0.000 0.488 125 P HA 0.082 nan 4.420 nan 0.000 0.271 125 P C -0.555 176.771 177.300 0.044 0.000 1.216 125 P CA 0.084 63.171 63.100 -0.022 0.000 0.771 125 P CB 0.492 32.164 31.700 -0.045 0.000 0.864 126 H N 0.604 119.633 119.070 -0.069 0.000 2.790 126 H HA 0.104 4.660 4.556 0.000 0.000 0.358 126 H C 0.384 175.652 175.328 -0.100 0.000 1.103 126 H CA -0.595 55.413 56.048 -0.067 0.000 1.426 126 H CB 0.720 30.452 29.762 -0.050 0.000 1.424 126 H HN 0.465 nan 8.280 nan 0.000 0.599 127 c N 4.003 122.578 118.600 -0.041 0.000 2.595 127 c HA 0.148 4.718 4.570 0.000 0.000 0.384 127 c C -1.603 172.411 174.090 -0.126 0.000 1.289 127 c CA -1.107 55.155 56.329 -0.112 0.000 2.372 127 c CB 0.158 42.633 42.510 -0.059 0.000 2.593 127 c HN 0.669 nan 8.230 nan 0.000 0.639 128 P HA 0.215 nan 4.420 nan 0.000 0.269 128 P C -0.862 176.458 177.300 0.034 0.000 1.215 128 P CA 0.110 63.048 63.100 -0.270 0.000 0.780 128 P CB 0.357 31.582 31.700 -0.792 0.000 0.898 129 A N 2.300 125.166 122.820 0.076 0.000 2.545 129 A HA 0.392 4.712 4.320 0.000 0.000 0.253 129 A C 1.498 179.229 177.584 0.245 0.000 1.074 129 A CA 0.931 53.040 52.037 0.121 0.000 0.760 129 A CB -1.576 17.471 19.000 0.077 0.000 1.005 129 A HN 0.869 nan 8.150 nan 0.000 0.506 130 G N 1.295 110.196 108.800 0.168 0.000 2.213 130 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 130 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 130 G C -0.173 174.758 174.900 0.052 0.000 0.991 130 G CA 0.135 45.290 45.100 0.092 0.000 0.629 130 G HN 0.780 nan 8.290 nan 0.000 0.517 131 W N 2.004 123.259 121.300 -0.075 0.000 2.512 131 W HA 0.780 5.440 4.660 0.000 0.000 0.335 131 W C 0.851 177.313 176.519 -0.095 0.000 1.088 131 W CA -0.814 56.479 57.345 -0.087 0.000 1.236 131 W CB 0.721 30.125 29.460 -0.094 0.000 1.307 131 W HN 0.435 nan 8.180 nan 0.000 0.567 132 R N 0.724 121.294 120.500 0.118 0.000 2.720 132 R HA 0.774 5.114 4.340 0.000 0.000 0.272 132 R C -0.207 176.110 176.300 0.029 0.000 0.991 132 R CA -0.925 55.198 56.100 0.039 0.000 1.010 132 R CB 1.654 31.955 30.300 0.001 0.000 1.141 132 R HN 0.322 nan 8.270 nan 0.000 0.494 133 S N 1.238 116.936 115.700 -0.003 0.000 2.545 133 S HA 0.243 4.713 4.470 0.000 0.000 0.275 133 S C 0.728 175.325 174.600 -0.006 0.000 1.299 133 S CA -0.817 57.367 58.200 -0.027 0.000 1.048 133 S CB 0.500 63.687 63.200 -0.021 0.000 0.938 133 S HN 0.674 nan 8.310 nan 0.000 0.496 134 L N 3.078 124.271 121.223 -0.050 0.000 2.425 134 L HA 0.412 4.752 4.340 0.000 0.000 0.215 134 L C -0.042 176.997 176.870 0.282 0.000 1.065 134 L CA -0.164 54.715 54.840 0.064 0.000 0.842 134 L CB 0.130 42.170 42.059 -0.031 0.000 1.033 134 L HN 0.864 nan 8.230 nan 0.000 0.474 135 W N 0.248 121.562 121.300 0.022 0.000 3.079 135 W HA 0.482 5.142 4.660 0.000 0.000 0.329 135 W C -1.912 174.615 176.519 0.012 0.000 1.181 135 W CA -1.883 55.476 57.345 0.023 0.000 1.160 135 W CB -0.192 29.291 29.460 0.039 0.000 1.423 135 W HN -0.063 nan 8.180 nan 0.000 0.566 136 I N 1.078 121.858 120.570 0.351 0.000 2.797 136 I HA 1.105 5.275 4.170 0.000 0.000 0.307 136 I C 0.210 176.501 176.117 0.290 0.000 1.033 136 I CA -0.600 60.811 61.300 0.185 0.000 1.071 136 I CB 1.966 40.002 38.000 0.060 0.000 1.255 136 I HN 1.092 nan 8.210 nan 0.000 0.445 137 G N 2.405 111.281 108.800 0.127 0.000 2.588 137 G HA2 0.477 4.437 3.960 0.000 0.000 0.281 137 G HA3 0.477 4.437 3.960 0.000 0.000 0.281 137 G C -2.230 172.597 174.900 -0.120 0.000 1.223 137 G CA -0.664 44.522 45.100 0.142 0.000 0.871 137 G HN 0.591 nan 8.290 nan 0.000 0.492 138 Y N 0.290 120.826 120.300 0.394 0.000 2.468 138 Y HA 0.572 5.122 4.550 0.000 0.000 0.342 138 Y C 0.512 176.825 175.900 0.688 0.000 1.021 138 Y CA -0.730 57.652 58.100 0.470 0.000 1.079 138 Y CB 2.503 41.211 38.460 0.413 0.000 1.226 138 Y HN 0.294 nan 8.280 nan 0.000 0.460 139 S N 3.552 119.730 115.700 0.798 0.000 2.503 139 S HA 0.078 4.548 4.470 0.000 0.000 0.317 139 S C -0.748 174.264 174.600 0.686 0.000 1.162 139 S CA -0.258 58.363 58.200 0.701 0.000 1.124 139 S CB -0.859 62.641 63.200 0.500 0.000 1.207 139 S HN 0.410 nan 8.310 nan 0.000 0.538 140 F N 4.716 124.803 119.950 0.228 0.000 2.413 140 F HA 0.365 4.892 4.527 0.000 0.000 0.359 140 F C 0.442 176.109 175.800 -0.222 0.000 1.122 140 F CA -1.419 56.345 58.000 -0.393 0.000 1.160 140 F CB 0.428 39.163 39.000 -0.441 0.000 1.146 140 F HN 0.398 nan 8.300 nan 0.000 0.514 141 L N 6.993 127.968 121.223 -0.414 0.000 2.185 141 L HA 0.344 4.684 4.340 0.000 0.000 0.198 141 L C 0.236 176.747 176.870 -0.598 0.000 1.079 141 L CA 1.346 55.944 54.840 -0.404 0.000 0.780 141 L CB -0.190 41.758 42.059 -0.184 0.000 0.955 141 L HN 0.692 nan 8.230 nan 0.000 0.462 142 M N -2.427 116.822 119.600 -0.585 0.000 3.331 142 M HA 0.436 4.916 4.480 0.000 0.000 0.281 142 M C -1.614 174.531 176.300 -0.257 0.000 1.338 142 M CA -0.839 54.098 55.300 -0.604 0.000 0.827 142 M CB 2.265 34.475 32.600 -0.651 0.000 1.674 142 M HN 0.173 nan 8.290 nan 0.000 0.477 143 H N -1.306 117.614 119.070 -0.249 0.000 3.037 143 H HA 0.764 5.320 4.556 0.000 0.000 0.336 143 H C -2.056 173.260 175.328 -0.020 0.000 1.323 143 H CA -0.297 55.791 56.048 0.067 0.000 1.159 143 H CB 1.718 31.363 29.762 -0.195 0.000 1.882 143 H HN 1.024 nan 8.280 nan 0.000 0.535 144 T N -1.450 113.337 114.554 0.388 0.000 2.868 144 T HA 0.823 5.173 4.350 0.000 0.000 0.306 144 T C -0.332 174.623 174.700 0.424 0.000 1.224 144 T CA -0.006 62.248 62.100 0.256 0.000 1.012 144 T CB 2.271 71.311 68.868 0.286 0.000 1.221 144 T HN 1.085 nan 8.240 nan 0.000 0.499 145 A N 1.447 124.448 122.820 0.302 0.000 2.363 145 A HA 0.978 5.298 4.320 0.000 0.000 0.180 145 A C 0.640 178.365 177.584 0.234 0.000 1.219 145 A CA -0.107 52.138 52.037 0.346 0.000 1.864 145 A CB -0.328 18.959 19.000 0.479 0.000 2.313 145 A HN 1.831 nan 8.150 nan 0.000 0.894 146 A N -0.098 122.883 122.820 0.267 0.000 2.540 146 A HA 0.499 4.819 4.320 0.000 0.000 0.239 146 A C 1.580 179.242 177.584 0.129 0.000 1.061 146 A CA 1.187 53.330 52.037 0.176 0.000 0.758 146 A CB -1.235 17.887 19.000 0.203 0.000 0.991 146 A HN 2.691 nan 8.150 nan 0.000 0.502 147 G N 2.307 111.159 108.800 0.086 0.000 2.611 147 G HA2 -0.325 3.635 3.960 0.000 0.000 0.301 147 G HA3 -0.325 3.635 3.960 0.000 0.000 0.301 147 G C 0.267 175.211 174.900 0.073 0.000 1.233 147 G CA 1.139 46.279 45.100 0.067 0.000 0.993 147 G HN 1.782 nan 8.290 nan 0.000 0.553 148 D N 0.464 120.892 120.400 0.047 0.000 2.538 148 D HA 0.313 4.953 4.640 0.000 0.000 0.231 148 D C 0.338 176.625 176.300 -0.022 0.000 1.229 148 D CA -0.031 53.987 54.000 0.029 0.000 0.828 148 D CB 0.209 41.014 40.800 0.009 0.000 1.035 148 D HN 0.392 nan 8.370 nan 0.000 0.495 149 E N 0.334 120.532 120.200 -0.003 0.000 2.349 149 E HA 0.623 4.973 4.350 0.000 0.000 0.265 149 E C 0.778 177.270 176.600 -0.180 0.000 1.064 149 E CA -0.100 56.260 56.400 -0.066 0.000 0.886 149 E CB 1.598 31.324 29.700 0.043 0.000 1.036 149 E HN 0.368 nan 8.360 nan 0.000 0.413 150 G N -0.539 107.975 108.800 -0.476 0.000 2.512 150 G HA2 0.485 4.445 3.960 0.000 0.000 0.181 150 G HA3 0.485 4.445 3.960 0.000 0.000 0.181 150 G C -0.351 173.903 174.900 -1.076 0.000 1.173 150 G CA 0.164 44.754 45.100 -0.850 0.000 0.988 150 G HN 0.795 nan 8.290 nan 0.000 0.485 151 G N -2.163 105.835 108.800 -1.337 0.000 2.348 151 G HA2 0.824 4.784 3.960 0.000 0.000 0.296 151 G HA3 0.824 4.784 3.960 0.000 0.000 0.296 151 G C -0.381 173.873 174.900 -1.077 0.000 1.258 151 G CA 0.845 45.343 45.100 -1.002 0.000 0.868 151 G HN 2.211 nan 8.290 nan 0.000 0.488 152 G N -1.483 106.931 108.800 -0.644 0.000 2.608 152 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 152 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 152 G C -1.697 172.986 174.900 -0.361 0.000 1.425 152 G CA -0.467 44.307 45.100 -0.543 0.000 0.787 152 G HN 0.517 nan 8.290 nan 0.000 0.484 153 Q N -0.153 119.426 119.800 -0.369 0.000 2.215 153 Q HA 0.598 4.938 4.340 0.000 0.000 0.256 153 Q C -0.017 175.887 176.000 -0.160 0.000 0.972 153 Q CA -0.754 54.916 55.803 -0.220 0.000 0.889 153 Q CB 1.736 30.360 28.738 -0.190 0.000 1.281 153 Q HN 0.535 nan 8.270 nan 0.000 0.456 154 S N 1.097 116.748 115.700 -0.081 0.000 2.474 154 S HA 0.202 4.672 4.470 0.000 0.000 0.276 154 S C 1.048 175.643 174.600 -0.008 0.000 1.227 154 S CA -0.447 57.722 58.200 -0.052 0.000 1.050 154 S CB 0.051 63.238 63.200 -0.022 0.000 0.939 154 S HN 0.578 nan 8.310 nan 0.000 0.490 155 L N 4.887 126.092 121.223 -0.029 0.000 2.549 155 L HA 0.025 4.365 4.340 0.000 0.000 0.229 155 L C 1.907 178.881 176.870 0.173 0.000 1.158 155 L CA 0.392 55.252 54.840 0.033 0.000 0.842 155 L CB -0.238 41.749 42.059 -0.119 0.000 0.952 155 L HN 0.643 nan 8.230 nan 0.000 0.452 156 V N -2.133 117.826 119.914 0.075 0.000 3.644 156 V HA 0.110 4.230 4.120 0.000 0.000 0.267 156 V C 1.160 177.274 176.094 0.034 0.000 1.277 156 V CA 0.054 62.378 62.300 0.040 0.000 1.096 156 V CB 0.803 32.627 31.823 0.002 0.000 0.828 156 V HN 0.339 nan 8.190 nan 0.000 0.446 157 S N 0.355 116.093 115.700 0.063 0.000 2.586 157 S HA 0.361 4.831 4.470 0.000 0.000 0.274 157 S C -1.382 173.280 174.600 0.104 0.000 1.281 157 S CA -0.904 57.339 58.200 0.072 0.000 1.035 157 S CB 1.443 64.688 63.200 0.074 0.000 0.962 157 S HN 0.246 nan 8.310 nan 0.000 0.512 158 P HA 0.043 nan 4.420 nan 0.000 0.225 158 P C 1.323 178.823 177.300 0.333 0.000 1.148 158 P CA 0.856 64.045 63.100 0.148 0.000 0.779 158 P CB -0.159 31.623 31.700 0.138 0.000 0.780 159 G N -0.049 108.920 108.800 0.281 0.000 2.509 159 G HA2 -0.200 3.761 3.960 0.000 0.000 0.218 159 G HA3 -0.200 3.761 3.960 0.000 0.000 0.218 159 G C 1.392 176.475 174.900 0.306 0.000 1.124 159 G CA 0.908 46.189 45.100 0.301 0.000 0.776 159 G HN 0.414 nan 8.290 nan 0.000 0.547 160 S N -1.989 113.878 115.700 0.278 0.000 2.575 160 S HA 0.151 4.621 4.470 0.000 0.000 0.215 160 S C 0.663 175.548 174.600 0.475 0.000 0.966 160 S CA -0.192 58.190 58.200 0.304 0.000 0.911 160 S CB -0.121 63.226 63.200 0.244 0.000 0.780 160 S HN 0.159 nan 8.310 nan 0.000 0.514 161 c N 2.691 121.567 118.600 0.459 0.000 2.492 161 c HA 0.592 5.162 4.570 0.000 0.000 0.284 161 c C -0.307 174.160 174.090 0.628 0.000 1.082 161 c CA -1.138 55.491 56.329 0.500 0.000 1.555 161 c CB -1.396 41.288 42.510 0.290 0.000 1.798 161 c HN 0.609 nan 8.230 nan 0.000 0.413 162 L N 4.882 126.450 121.223 0.575 0.000 2.326 162 L HA 0.340 4.680 4.340 0.000 0.000 0.278 162 L C 1.390 178.531 176.870 0.452 0.000 1.092 162 L CA 0.020 55.130 54.840 0.451 0.000 0.810 162 L CB 1.136 43.417 42.059 0.370 0.000 1.153 162 L HN 0.641 nan 8.230 nan 0.000 0.439 163 E N 0.645 120.988 120.200 0.238 0.000 2.150 163 E HA -0.151 4.199 4.350 0.000 0.000 0.193 163 E C -0.182 176.615 176.600 0.328 0.000 0.985 163 E CA 0.970 57.499 56.400 0.216 0.000 0.814 163 E CB 0.225 29.907 29.700 -0.031 0.000 0.752 163 E HN 0.476 nan 8.360 nan 0.000 0.466 164 D N -0.665 119.884 120.400 0.247 0.000 2.408 164 D HA 0.111 4.752 4.640 0.000 0.000 0.243 164 D C -1.382 174.968 176.300 0.084 0.000 1.075 164 D CA -0.683 53.418 54.000 0.169 0.000 0.832 164 D CB 0.612 41.450 40.800 0.065 0.000 1.162 164 D HN -0.162 nan 8.370 nan 0.000 0.515 165 F N 4.497 124.243 119.950 -0.340 0.000 2.484 165 F HA 0.426 4.953 4.527 0.000 0.000 0.360 165 F C -0.269 175.302 175.800 -0.381 0.000 1.101 165 F CA 0.032 57.638 58.000 -0.658 0.000 1.251 165 F CB 0.410 38.600 39.000 -1.350 0.000 1.132 165 F HN 0.139 nan 8.300 nan 0.000 0.570 166 R N 4.965 124.694 120.500 -1.285 0.000 2.564 166 R HA 0.417 4.757 4.340 0.000 0.000 0.284 166 R C 0.340 176.095 176.300 -0.908 0.000 1.031 166 R CA -0.168 55.439 56.100 -0.822 0.000 0.904 166 R CB 1.420 31.552 30.300 -0.280 0.000 1.199 166 R HN 0.800 nan 8.270 nan 0.000 0.443 167 A N 1.565 124.004 122.820 -0.635 0.000 1.933 167 A HA -0.058 4.262 4.320 0.000 0.000 0.218 167 A C 0.557 178.139 177.584 -0.003 0.000 1.175 167 A CA 1.437 53.340 52.037 -0.222 0.000 0.628 167 A CB 0.072 19.043 19.000 -0.050 0.000 0.814 167 A HN 0.556 nan 8.150 nan 0.000 0.444 168 T N 0.739 115.252 114.554 -0.069 0.000 3.150 168 T HA 0.389 4.739 4.350 0.000 0.000 0.383 168 T C -2.286 172.423 174.700 0.015 0.000 1.313 168 T CA -0.848 61.237 62.100 -0.024 0.000 1.235 168 T CB 1.645 70.451 68.868 -0.103 0.000 1.088 168 T HN 0.276 nan 8.240 nan 0.000 0.556 169 P HA 0.132 nan 4.420 nan 0.000 0.245 169 P C -0.140 177.326 177.300 0.278 0.000 1.212 169 P CA 0.102 63.270 63.100 0.112 0.000 0.774 169 P CB -0.125 31.528 31.700 -0.077 0.000 0.999 170 F N -1.236 118.826 119.950 0.186 0.000 2.629 170 F HA 0.718 5.245 4.527 0.000 0.000 0.316 170 F C -1.117 174.808 175.800 0.209 0.000 1.081 170 F CA -2.293 55.831 58.000 0.206 0.000 0.954 170 F CB 0.854 39.955 39.000 0.168 0.000 1.337 170 F HN -0.312 nan 8.300 nan 0.000 0.474 171 I N 0.956 121.625 120.570 0.165 0.000 2.785 171 I HA 0.427 4.597 4.170 0.000 0.000 0.302 171 I C -1.259 174.902 176.117 0.074 0.000 1.069 171 I CA -0.734 60.431 61.300 -0.226 0.000 1.045 171 I CB 2.149 39.921 38.000 -0.381 0.000 1.236 171 I HN 0.937 nan 8.210 nan 0.000 0.429 172 E N 5.738 125.876 120.200 -0.104 0.000 2.156 172 E HA 0.401 4.751 4.350 0.000 0.000 0.279 172 E C -1.776 174.733 176.600 -0.151 0.000 0.965 172 E CA -0.630 55.618 56.400 -0.254 0.000 0.789 172 E CB 1.265 30.916 29.700 -0.081 0.000 1.098 172 E HN 0.624 nan 8.360 nan 0.000 0.397 173 c N 4.518 123.016 118.600 -0.170 0.000 2.319 173 c HA 0.334 4.904 4.570 0.000 0.000 0.323 173 c C 0.058 174.105 174.090 -0.071 0.000 1.277 173 c CA -1.157 55.164 56.329 -0.014 0.000 1.517 173 c CB 0.359 42.971 42.510 0.171 0.000 2.206 173 c HN 0.712 nan 8.230 nan 0.000 0.486 174 N N 1.903 120.582 118.700 -0.036 0.000 2.399 174 N HA 0.107 4.848 4.740 0.000 0.000 0.259 174 N C 1.208 176.671 175.510 -0.079 0.000 1.160 174 N CA 0.693 53.713 53.050 -0.051 0.000 0.946 174 N CB 1.074 39.551 38.487 -0.017 0.000 1.156 174 N HN 0.895 nan 8.380 nan 0.000 0.489 175 G N 3.970 112.700 108.800 -0.116 0.000 2.875 175 G HA2 -0.365 3.595 3.960 0.000 0.000 0.220 175 G HA3 -0.365 3.595 3.960 0.000 0.000 0.220 175 G C 1.183 175.965 174.900 -0.197 0.000 1.293 175 G CA 1.660 46.645 45.100 -0.192 0.000 0.789 175 G HN 0.723 nan 8.290 nan 0.000 0.677 176 A N -0.353 122.353 122.820 -0.190 0.000 2.067 176 A HA 0.095 4.415 4.320 0.000 0.000 0.219 176 A C 2.343 179.860 177.584 -0.111 0.000 1.158 176 A CA 1.746 53.678 52.037 -0.175 0.000 0.661 176 A CB -0.333 18.572 19.000 -0.158 0.000 0.801 176 A HN 0.445 nan 8.150 nan 0.000 0.452 177 R N -0.804 119.645 120.500 -0.085 0.000 2.148 177 R HA 0.064 4.404 4.340 0.000 0.000 0.223 177 R C 1.298 177.568 176.300 -0.050 0.000 1.088 177 R CA 0.960 57.026 56.100 -0.057 0.000 0.985 177 R CB -0.293 29.982 30.300 -0.041 0.000 0.880 177 R HN 0.703 nan 8.270 nan 0.000 0.451 178 G N 0.637 109.404 108.800 -0.054 0.000 2.176 178 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 178 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 178 G C -0.016 174.874 174.900 -0.016 0.000 1.024 178 G CA 0.667 45.747 45.100 -0.033 0.000 0.755 178 G HN 0.558 nan 8.290 nan 0.000 0.507 179 T N -3.173 111.369 114.554 -0.020 0.000 2.901 179 T HA 0.743 5.093 4.350 0.000 0.000 0.293 179 T C -0.125 174.566 174.700 -0.016 0.000 1.084 179 T CA -0.303 61.780 62.100 -0.029 0.000 1.008 179 T CB 2.863 71.703 68.868 -0.047 0.000 1.170 179 T HN 0.796 nan 8.240 nan 0.000 0.509 180 c N 1.089 119.657 118.600 -0.053 0.000 2.802 180 c HA 0.985 5.556 4.570 0.000 0.000 0.307 180 c C -0.673 173.352 174.090 -0.108 0.000 1.222 180 c CA -0.499 55.790 56.329 -0.066 0.000 1.580 180 c CB 1.174 43.631 42.510 -0.089 0.000 2.119 180 c HN 1.229 nan 8.230 nan 0.000 0.479 181 H N -0.954 117.934 119.070 -0.303 0.000 2.967 181 H HA 0.474 5.030 4.556 0.000 0.000 0.318 181 H C -2.117 172.887 175.328 -0.540 0.000 1.375 181 H CA -0.623 55.155 56.048 -0.450 0.000 1.132 181 H CB 0.766 30.211 29.762 -0.528 0.000 1.848 181 H HN 0.623 nan 8.280 nan 0.000 0.524 182 Y N 2.109 121.870 120.300 -0.899 0.000 2.342 182 Y HA 0.369 4.919 4.550 0.000 0.000 0.338 182 Y C -0.693 174.669 175.900 -0.896 0.000 0.965 182 Y CA -0.316 57.394 58.100 -0.651 0.000 1.159 182 Y CB 0.690 38.883 38.460 -0.446 0.000 1.157 182 Y HN 0.390 nan 8.280 nan 0.000 0.486 183 Y N 0.293 120.487 120.300 -0.177 0.000 2.457 183 Y HA 0.457 5.007 4.550 0.000 0.000 0.333 183 Y C 1.162 177.013 175.900 -0.082 0.000 1.119 183 Y CA -0.721 57.310 58.100 -0.115 0.000 1.143 183 Y CB 1.681 40.130 38.460 -0.019 0.000 1.230 183 Y HN 0.712 nan 8.280 nan 0.000 0.469 184 A N 1.368 124.239 122.820 0.084 0.000 2.076 184 A HA -0.224 4.096 4.320 0.000 0.000 0.220 184 A C 1.562 179.090 177.584 -0.094 0.000 1.160 184 A CA 1.835 53.868 52.037 -0.006 0.000 0.653 184 A CB -0.755 18.253 19.000 0.012 0.000 0.801 184 A HN 0.834 nan 8.150 nan 0.000 0.455 185 N N -0.150 118.516 118.700 -0.057 0.000 2.383 185 N HA 0.003 4.743 4.740 0.000 0.000 0.192 185 N C -0.126 175.229 175.510 -0.259 0.000 1.141 185 N CA 0.138 53.069 53.050 -0.198 0.000 0.851 185 N CB -0.280 38.179 38.487 -0.046 0.000 0.976 185 N HN 0.345 nan 8.380 nan 0.000 0.465 186 K N 0.646 120.974 120.400 -0.119 0.000 2.379 186 K HA 0.133 4.453 4.320 0.000 0.000 0.284 186 K C -0.959 175.644 176.600 0.004 0.000 1.044 186 K CA 0.141 56.452 56.287 0.040 0.000 0.974 186 K CB 0.473 32.937 32.500 -0.060 0.000 0.962 186 K HN 0.196 nan 8.250 nan 0.000 0.474 187 Y N 0.395 120.929 120.300 0.390 0.000 2.425 187 Y HA 0.174 4.724 4.550 0.000 0.000 0.344 187 Y C 0.133 176.303 175.900 0.449 0.000 0.969 187 Y CA -1.066 57.190 58.100 0.261 0.000 1.052 187 Y CB 2.259 40.787 38.460 0.114 0.000 1.215 187 Y HN 0.588 nan 8.280 nan 0.000 0.451 188 S N 2.319 118.323 115.700 0.507 0.000 2.503 188 S HA 0.751 5.221 4.470 0.000 0.000 0.301 188 S C -1.338 173.430 174.600 0.281 0.000 1.087 188 S CA -0.649 57.906 58.200 0.591 0.000 1.042 188 S CB 1.137 64.742 63.200 0.674 0.000 1.043 188 S HN 0.380 nan 8.310 nan 0.000 0.489 189 F N 1.172 121.199 119.950 0.128 0.000 2.520 189 F HA 0.710 5.237 4.527 0.000 0.000 0.322 189 F C -0.771 174.970 175.800 -0.097 0.000 1.103 189 F CA -0.728 57.325 58.000 0.088 0.000 0.926 189 F CB 1.441 40.424 39.000 -0.027 0.000 1.154 189 F HN 0.651 nan 8.300 nan 0.000 0.453 190 W N 3.135 124.658 121.300 0.373 0.000 2.950 190 W HA 0.692 5.352 4.660 0.000 0.000 0.340 190 W C -1.079 175.569 176.519 0.216 0.000 1.139 190 W CA -0.923 56.626 57.345 0.341 0.000 1.188 190 W CB 0.967 30.675 29.460 0.415 0.000 1.426 190 W HN 0.206 nan 8.180 nan 0.000 0.531 191 L N 2.359 123.811 121.223 0.381 0.000 2.461 191 L HA 0.284 4.624 4.340 0.000 0.000 0.272 191 L C 1.099 178.122 176.870 0.255 0.000 1.197 191 L CA 0.043 55.015 54.840 0.220 0.000 0.836 191 L CB 0.333 42.465 42.059 0.121 0.000 1.105 191 L HN 0.555 nan 8.230 nan 0.000 0.477 192 T N -1.875 112.780 114.554 0.169 0.000 2.881 192 T HA 0.378 4.728 4.350 0.000 0.000 0.278 192 T C 0.093 174.859 174.700 0.111 0.000 0.982 192 T CA -0.837 61.350 62.100 0.144 0.000 0.989 192 T CB 1.344 70.275 68.868 0.105 0.000 1.058 192 T HN 0.645 nan 8.240 nan 0.000 0.529 193 T N 0.123 114.734 114.554 0.095 0.000 2.743 193 T HA 0.568 4.918 4.350 0.000 0.000 0.293 193 T C -0.017 174.714 174.700 0.050 0.000 0.945 193 T CA -0.825 61.311 62.100 0.060 0.000 1.030 193 T CB -0.319 68.565 68.868 0.026 0.000 0.912 193 T HN 0.583 nan 8.240 nan 0.000 0.483 194 I N 5.423 126.014 120.570 0.035 0.000 2.353 194 I HA 0.261 4.431 4.170 0.000 0.000 0.293 194 I C -1.412 174.716 176.117 0.019 0.000 0.992 194 I CA -2.728 58.586 61.300 0.023 0.000 1.268 194 I CB 2.145 40.149 38.000 0.007 0.000 1.387 194 I HN 0.442 nan 8.210 nan 0.000 0.478 195 P HA -0.079 nan 4.420 nan 0.000 0.216 195 P C -0.145 177.166 177.300 0.018 0.000 1.153 195 P CA 0.991 64.102 63.100 0.018 0.000 0.848 195 P CB 0.201 31.915 31.700 0.022 0.000 0.787 196 E N -0.820 119.394 120.200 0.023 0.000 2.422 196 E HA -0.030 4.320 4.350 0.000 0.000 0.260 196 E C 1.226 177.846 176.600 0.032 0.000 1.108 196 E CA 0.147 56.568 56.400 0.035 0.000 0.943 196 E CB 0.090 29.822 29.700 0.052 0.000 0.961 196 E HN -0.050 nan 8.360 nan 0.000 0.443 197 Q N 0.795 120.619 119.800 0.040 0.000 2.079 197 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 197 Q C 0.855 176.880 176.000 0.041 0.000 0.974 197 Q CA 1.995 57.817 55.803 0.032 0.000 0.840 197 Q CB 0.251 29.006 28.738 0.028 0.000 0.898 197 Q HN 0.559 nan 8.270 nan 0.000 0.430 198 S N -3.323 112.420 115.700 0.072 0.000 2.583 198 S HA 0.205 4.675 4.470 0.000 0.000 0.264 198 S C -0.335 174.352 174.600 0.145 0.000 1.008 198 S CA -0.679 57.572 58.200 0.085 0.000 1.435 198 S CB -0.115 63.135 63.200 0.083 0.000 1.236 198 S HN 0.152 nan 8.310 nan 0.000 0.669 199 F N 2.740 122.690 119.950 0.001 0.000 2.612 199 F HA 0.571 5.098 4.527 0.000 0.000 0.332 199 F C -0.679 175.123 175.800 0.003 0.000 1.167 199 F CA -0.339 57.662 58.000 0.001 0.000 0.970 199 F CB 1.931 40.930 39.000 -0.001 0.000 1.234 199 F HN 0.196 nan 8.300 nan 0.000 0.453 200 Q N 4.542 124.144 119.800 -0.330 0.000 2.506 200 Q HA 0.345 4.685 4.340 0.000 0.000 0.242 200 Q C 0.566 176.396 176.000 -0.283 0.000 1.060 200 Q CA -0.188 55.509 55.803 -0.178 0.000 0.826 200 Q CB 1.240 29.905 28.738 -0.122 0.000 1.169 200 Q HN 0.966 nan 8.270 nan 0.000 0.521 201 G N 2.048 110.803 108.800 -0.075 0.000 2.712 201 G HA2 -0.010 3.950 3.960 0.000 0.000 0.212 201 G HA3 -0.010 3.950 3.960 0.000 0.000 0.212 201 G C 0.199 175.107 174.900 0.013 0.000 1.142 201 G CA 0.372 45.479 45.100 0.013 0.000 0.789 201 G HN 0.513 nan 8.290 nan 0.000 0.535 202 T N 1.916 116.476 114.554 0.010 0.000 3.089 202 T HA 0.414 4.764 4.350 0.000 0.000 0.340 202 T C -2.742 171.957 174.700 -0.002 0.000 1.008 202 T CA -0.843 61.263 62.100 0.009 0.000 1.096 202 T CB 2.310 71.194 68.868 0.027 0.000 1.024 202 T HN -0.095 nan 8.240 nan 0.000 0.477 203 P HA 0.281 nan 4.420 nan 0.000 0.269 203 P C -0.387 176.911 177.300 -0.002 0.000 1.209 203 P CA -0.308 62.785 63.100 -0.011 0.000 0.776 203 P CB 0.566 32.256 31.700 -0.016 0.000 0.876 204 S N 1.905 117.605 115.700 0.000 0.000 2.488 204 S HA 0.563 5.033 4.470 0.000 0.000 0.310 204 S C 0.034 174.630 174.600 -0.007 0.000 1.093 204 S CA -0.693 57.508 58.200 0.000 0.000 1.129 204 S CB -0.614 62.589 63.200 0.006 0.000 0.989 204 S HN 0.580 nan 8.310 nan 0.000 0.479 205 A N 3.979 126.794 122.820 -0.009 0.000 2.561 205 A HA 0.426 4.746 4.320 0.000 0.000 0.234 205 A C 0.243 177.811 177.584 -0.026 0.000 1.055 205 A CA 0.228 52.256 52.037 -0.016 0.000 0.756 205 A CB 0.131 19.123 19.000 -0.012 0.000 0.986 205 A HN 0.818 nan 8.150 nan 0.000 0.505 206 D N -0.691 119.685 120.400 -0.041 0.000 2.623 206 D HA 0.536 5.176 4.640 0.000 0.000 0.241 206 D C -1.291 174.964 176.300 -0.075 0.000 1.241 206 D CA -0.080 53.883 54.000 -0.061 0.000 0.788 206 D CB 1.740 42.488 40.800 -0.086 0.000 1.413 206 D HN 0.367 nan 8.370 nan 0.000 0.429 207 T N 1.908 116.417 114.554 -0.075 0.000 2.786 207 T HA 0.583 4.933 4.350 0.000 0.000 0.283 207 T C -0.428 174.215 174.700 -0.095 0.000 0.992 207 T CA -0.493 61.565 62.100 -0.069 0.000 0.954 207 T CB 0.519 69.364 68.868 -0.039 0.000 0.934 207 T HN 0.154 nan 8.240 nan 0.000 0.440 208 L N 3.482 124.636 121.223 -0.116 0.000 2.313 208 L HA 0.542 4.882 4.340 0.000 0.000 0.283 208 L C 0.453 177.284 176.870 -0.066 0.000 1.013 208 L CA -1.037 53.720 54.840 -0.137 0.000 0.816 208 L CB 1.347 43.249 42.059 -0.260 0.000 1.236 208 L HN 0.356 nan 8.230 nan 0.000 0.419 209 K N 1.405 121.779 120.400 -0.043 0.000 2.138 209 K HA 0.581 4.901 4.320 0.000 0.000 0.251 209 K C 0.513 177.106 176.600 -0.011 0.000 1.015 209 K CA -0.492 55.784 56.287 -0.019 0.000 0.917 209 K CB 1.062 33.554 32.500 -0.013 0.000 1.021 209 K HN 0.699 nan 8.250 nan 0.000 0.485 210 A N 0.658 123.477 122.820 -0.001 0.000 2.180 210 A HA 0.264 4.584 4.320 0.000 0.000 0.287 210 A C 1.469 179.051 177.584 -0.003 0.000 1.417 210 A CA 0.984 53.024 52.037 0.005 0.000 0.858 210 A CB -1.353 17.649 19.000 0.003 0.000 1.208 210 A HN 0.915 nan 8.150 nan 0.000 0.522 211 G N -2.345 106.452 108.800 -0.005 0.000 3.718 211 G HA2 -0.228 3.732 3.960 0.000 0.000 0.224 211 G HA3 -0.228 3.732 3.960 0.000 0.000 0.224 211 G C 0.250 175.137 174.900 -0.022 0.000 1.328 211 G CA 0.846 45.939 45.100 -0.011 0.000 0.974 211 G HN 1.546 nan 8.290 nan 0.000 0.579 212 L N 1.282 122.495 121.223 -0.017 0.000 2.415 212 L HA 0.740 5.080 4.340 0.000 0.000 0.268 212 L C 0.386 177.257 176.870 0.000 0.000 0.984 212 L CA -0.238 54.588 54.840 -0.023 0.000 0.853 212 L CB 0.986 43.045 42.059 -0.000 0.000 1.215 212 L HN 0.464 nan 8.230 nan 0.000 0.419 213 I N 2.588 123.103 120.570 -0.091 0.000 5.046 213 I HA 0.112 4.282 4.170 0.000 0.000 0.341 213 I C 1.787 177.718 176.117 -0.311 0.000 1.257 213 I CA -0.195 61.044 61.300 -0.102 0.000 1.421 213 I CB 0.258 38.110 38.000 -0.247 0.000 1.495 213 I HN 0.470 nan 8.210 nan 0.000 0.518 214 R N 1.370 121.603 120.500 -0.446 0.000 2.159 214 R HA -0.136 4.204 4.340 0.000 0.000 0.237 214 R C 2.034 178.205 176.300 -0.214 0.000 1.131 214 R CA 2.053 57.883 56.100 -0.451 0.000 0.982 214 R CB -0.686 29.439 30.300 -0.291 0.000 0.868 214 R HN 0.480 nan 8.270 nan 0.000 0.453 215 T N -2.975 111.427 114.554 -0.254 0.000 3.118 215 T HA -0.039 4.311 4.350 0.000 0.000 0.260 215 T C 0.936 175.365 174.700 -0.452 0.000 1.139 215 T CA 0.886 62.790 62.100 -0.327 0.000 1.085 215 T CB -0.159 68.466 68.868 -0.405 0.000 0.934 215 T HN 0.416 nan 8.240 nan 0.000 0.518 216 H N -0.229 118.771 119.070 -0.117 0.000 2.755 216 H HA 0.427 4.984 4.556 0.000 0.000 0.273 216 H C 0.008 175.298 175.328 -0.064 0.000 1.055 216 H CA -0.576 55.422 56.048 -0.082 0.000 1.191 216 H CB 0.480 30.187 29.762 -0.092 0.000 1.536 216 H HN 0.305 nan 8.280 nan 0.000 0.529 217 I N 1.205 121.759 120.570 -0.027 0.000 2.336 217 I HA 0.112 4.282 4.170 0.000 0.000 0.292 217 I C 0.682 176.904 176.117 0.176 0.000 0.991 217 I CA -0.475 60.856 61.300 0.052 0.000 1.227 217 I CB 1.373 39.273 38.000 -0.166 0.000 1.366 217 I HN 0.077 nan 8.210 nan 0.000 0.466 218 S N 6.854 122.694 115.700 0.232 0.000 2.558 218 S HA 0.164 4.634 4.470 0.000 0.000 0.288 218 S C 0.290 175.022 174.600 0.219 0.000 1.318 218 S CA -0.243 58.081 58.200 0.207 0.000 1.056 218 S CB 0.330 63.667 63.200 0.228 0.000 0.853 218 S HN 0.408 nan 8.310 nan 0.000 0.505 219 R N 1.856 122.415 120.500 0.100 0.000 2.573 219 R HA 0.677 5.017 4.340 0.000 0.000 0.272 219 R C -0.004 176.321 176.300 0.042 0.000 1.009 219 R CA -0.607 55.488 56.100 -0.008 0.000 1.059 219 R CB 0.307 30.546 30.300 -0.101 0.000 1.112 219 R HN 0.894 nan 8.270 nan 0.000 0.517 220 c N -1.490 117.094 118.600 -0.028 0.000 3.318 220 c HA 0.671 5.242 4.570 0.000 0.000 0.322 220 c C -1.035 172.977 174.090 -0.130 0.000 1.398 220 c CA -0.912 55.337 56.329 -0.135 0.000 1.339 220 c CB 2.179 44.540 42.510 -0.249 0.000 1.668 220 c HN 0.686 nan 8.230 nan 0.000 0.462 221 Q N 0.316 119.987 119.800 -0.215 0.000 2.379 221 Q HA 0.667 5.007 4.340 0.000 0.000 0.278 221 Q C -1.612 174.177 176.000 -0.352 0.000 1.068 221 Q CA -0.589 55.085 55.803 -0.216 0.000 0.816 221 Q CB 2.917 31.565 28.738 -0.150 0.000 1.387 221 Q HN 0.690 nan 8.270 nan 0.000 0.413 222 V N 1.672 121.258 119.914 -0.547 0.000 2.394 222 V HA 0.450 4.570 4.120 0.000 0.000 0.282 222 V C -0.452 175.388 176.094 -0.423 0.000 1.031 222 V CA -0.350 61.545 62.300 -0.675 0.000 0.881 222 V CB 1.227 32.152 31.823 -1.497 0.000 0.982 222 V HN 0.847 nan 8.190 nan 0.000 0.451 223 c N 5.611 124.071 118.600 -0.233 0.000 2.561 223 c HA 0.792 5.362 4.570 0.000 0.000 0.319 223 c C -0.092 174.121 174.090 0.204 0.000 1.198 223 c CA -0.868 55.454 56.329 -0.012 0.000 1.665 223 c CB 1.392 43.915 42.510 0.021 0.000 2.258 223 c HN 0.931 nan 8.230 nan 0.000 0.493 224 M N 2.069 121.793 119.600 0.206 0.000 2.457 224 M HA 0.436 4.916 4.480 0.000 0.000 0.300 224 M C -0.590 175.621 176.300 -0.148 0.000 1.141 224 M CA -0.351 54.985 55.300 0.060 0.000 0.901 224 M CB 1.539 34.109 32.600 -0.051 0.000 1.687 224 M HN 0.784 nan 8.290 nan 0.000 0.449 225 K N 3.207 123.182 120.400 -0.708 0.000 2.295 225 K HA 0.340 4.660 4.320 0.000 0.000 0.270 225 K C -0.577 175.756 176.600 -0.446 0.000 1.011 225 K CA 0.470 56.191 56.287 -0.944 0.000 0.953 225 K CB 0.459 32.135 32.500 -1.373 0.000 0.956 225 K HN 0.949 nan 8.250 nan 0.000 0.477 226 N N 0.000 118.499 118.700 -0.335 0.000 1.763 226 N HA 0.000 4.740 4.740 0.000 0.000 0.220 226 N CA 0.000 52.937 53.050 -0.188 0.000 0.885 226 N CB 0.000 38.385 38.487 -0.170 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667