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 2uus_1_B DATA FIRST_RESID 8 DATA SEQUENCE YKKPKLLYCS NGGHFLRILP DGTVDGTRDR SDQHIQLQLS AEXXGEVYIK DATA SEQUENCE GTETGQYLAM DTEGLLYGSQ TPNEECLFLE RLEENHYNTY TSKKHAEKNW DATA SEQUENCE FVGLKKNGSC KRGPRTHYGQ KAILFLPLPV S 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.920 175.900 0.034 0.000 1.272 8 Y CA 0.000 58.127 58.100 0.046 0.000 1.940 8 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 9 K N 1.047 120.331 120.400 -1.860 0.000 2.121 9 K HA 0.296 4.585 4.320 -0.053 0.000 0.203 9 K C -0.322 175.914 176.600 -0.607 0.000 1.041 9 K CA 0.869 56.505 56.287 -1.084 0.000 0.969 9 K CB -0.035 31.913 32.500 -0.920 0.000 0.799 9 K HN 0.443 nan 8.250 nan 0.000 0.456 10 K N 1.404 121.483 120.400 -0.534 0.000 2.168 10 K HA 0.214 4.503 4.320 -0.053 0.000 0.258 10 K C -2.446 174.158 176.600 0.008 0.000 1.010 10 K CA -1.816 54.416 56.287 -0.090 0.000 0.929 10 K CB 0.146 32.692 32.500 0.078 0.000 0.998 10 K HN -0.074 nan 8.250 nan 0.000 0.479 11 P HA 0.177 nan 4.420 nan 0.000 0.277 11 P C -0.824 176.507 177.300 0.051 0.000 1.240 11 P CA -0.299 62.812 63.100 0.018 0.000 0.798 11 P CB 0.693 32.386 31.700 -0.012 0.000 0.979 12 K N 1.065 121.495 120.400 0.050 0.000 2.433 12 K HA 0.591 4.880 4.320 -0.053 0.000 0.252 12 K C -0.843 175.784 176.600 0.045 0.000 1.015 12 K CA -0.901 55.425 56.287 0.064 0.000 0.860 12 K CB 1.071 33.632 32.500 0.101 0.000 1.359 12 K HN 0.184 nan 8.250 nan 0.000 0.452 13 L N 1.105 122.373 121.223 0.076 0.000 2.331 13 L HA 0.504 4.813 4.340 -0.053 0.000 0.275 13 L C -0.196 176.829 176.870 0.258 0.000 1.022 13 L CA -0.492 54.422 54.840 0.123 0.000 0.812 13 L CB 0.709 42.803 42.059 0.057 0.000 1.257 13 L HN 0.378 nan 8.230 nan 0.000 0.435 14 L N 3.110 124.519 121.223 0.311 0.000 2.295 14 L HA 0.344 4.653 4.340 -0.053 0.000 0.281 14 L C -1.247 175.925 176.870 0.503 0.000 1.018 14 L CA -0.654 54.375 54.840 0.314 0.000 0.841 14 L CB 1.022 43.102 42.059 0.034 0.000 1.218 14 L HN 0.514 nan 8.230 nan 0.000 0.424 15 Y N 4.113 124.642 120.300 0.383 0.000 2.341 15 Y HA 0.294 4.810 4.550 -0.057 0.000 0.340 15 Y C 0.003 176.038 175.900 0.225 0.000 0.997 15 Y CA -0.353 57.849 58.100 0.170 0.000 1.149 15 Y CB 1.180 39.683 38.460 0.071 0.000 1.171 15 Y HN 0.605 nan 8.280 nan 0.000 0.494 16 C N 5.185 124.267 119.300 -0.364 0.000 2.350 16 C HA 0.326 4.755 4.460 -0.053 0.000 0.348 16 C C 1.684 176.273 174.990 -0.669 0.000 1.260 16 C CA 0.291 58.981 59.018 -0.546 0.000 1.966 16 C CB 0.536 27.999 27.740 -0.463 0.000 2.380 16 C HN 1.084 nan 8.230 nan 0.000 0.535 17 S N 3.214 118.606 115.700 -0.513 0.000 2.406 17 S HA -0.084 4.355 4.470 -0.053 0.000 0.228 17 S C 0.952 175.375 174.600 -0.295 0.000 1.020 17 S CA 0.860 58.847 58.200 -0.355 0.000 0.965 17 S CB -0.568 62.348 63.200 -0.473 0.000 0.798 17 S HN 0.892 nan 8.310 nan 0.000 0.488 18 N N 0.501 119.014 118.700 -0.312 0.000 2.410 18 N HA 0.233 4.941 4.740 -0.053 0.000 0.281 18 N C 0.779 176.221 175.510 -0.114 0.000 1.241 18 N CA 0.548 53.478 53.050 -0.199 0.000 0.998 18 N CB -0.251 38.114 38.487 -0.203 0.000 1.376 18 N HN 0.553 nan 8.380 nan 0.000 0.490 19 G N 2.376 111.124 108.800 -0.086 0.000 2.199 19 G HA2 -0.274 3.655 3.960 -0.053 0.000 0.254 19 G HA3 -0.274 3.655 3.960 -0.053 0.000 0.254 19 G C 0.557 175.363 174.900 -0.156 0.000 0.982 19 G CA 0.048 45.135 45.100 -0.022 0.000 0.632 19 G HN 1.120 nan 8.290 nan 0.000 0.529 20 G N -0.718 107.908 108.800 -0.290 0.000 2.417 20 G HA2 0.034 3.963 3.960 -0.053 0.000 0.291 20 G HA3 0.034 3.963 3.960 -0.053 0.000 0.291 20 G C -0.257 174.251 174.900 -0.653 0.000 1.094 20 G CA 0.821 45.598 45.100 -0.539 0.000 1.146 20 G HN 1.480 nan 8.290 nan 0.000 0.519 21 H N -1.172 117.590 119.070 -0.513 0.000 2.572 21 H HA 0.683 5.206 4.556 -0.055 0.000 0.359 21 H C -0.065 175.058 175.328 -0.342 0.000 1.134 21 H CA -0.701 55.162 56.048 -0.309 0.000 1.187 21 H CB 1.011 30.697 29.762 -0.127 0.000 1.597 21 H HN 0.205 nan 8.280 nan 0.000 0.524 22 F N 1.524 121.567 119.950 0.156 0.000 2.385 22 F HA 0.182 4.680 4.527 -0.049 0.000 0.336 22 F C 0.133 176.014 175.800 0.135 0.000 1.100 22 F CA -0.795 57.302 58.000 0.161 0.000 1.116 22 F CB 0.617 39.704 39.000 0.145 0.000 1.166 22 F HN 0.282 nan 8.300 nan 0.000 0.511 23 L N 4.518 125.915 121.223 0.290 0.000 2.410 23 L HA 0.314 4.622 4.340 -0.053 0.000 0.273 23 L C -0.041 176.889 176.870 0.101 0.000 1.152 23 L CA 0.264 55.179 54.840 0.126 0.000 0.855 23 L CB 0.164 42.200 42.059 -0.040 0.000 1.129 23 L HN 0.628 nan 8.230 nan 0.000 0.463 24 R N 5.948 126.491 120.500 0.071 0.000 2.686 24 R HA 0.651 4.959 4.340 -0.053 0.000 0.283 24 R C -1.745 174.571 176.300 0.027 0.000 0.978 24 R CA -0.676 55.466 56.100 0.069 0.000 0.897 24 R CB 1.302 31.662 30.300 0.101 0.000 1.192 24 R HN 0.734 nan 8.270 nan 0.000 0.457 25 I N 5.889 126.473 120.570 0.024 0.000 2.500 25 I HA 0.293 4.431 4.170 -0.053 0.000 0.286 25 I C -0.529 175.543 176.117 -0.074 0.000 1.063 25 I CA -0.749 60.542 61.300 -0.015 0.000 1.062 25 I CB 1.985 39.971 38.000 -0.022 0.000 1.223 25 I HN 0.417 nan 8.210 nan 0.000 0.435 26 L N 6.720 127.876 121.223 -0.112 0.000 2.358 26 L HA 0.467 4.776 4.340 -0.053 0.000 0.268 26 L C -1.496 175.255 176.870 -0.198 0.000 1.032 26 L CA -1.549 53.143 54.840 -0.246 0.000 0.805 26 L CB 0.965 42.927 42.059 -0.161 0.000 1.253 26 L HN 0.276 nan 8.230 nan 0.000 0.452 27 P HA -0.184 nan 4.420 nan 0.000 0.216 27 P C 0.487 177.756 177.300 -0.051 0.000 1.150 27 P CA 1.238 64.264 63.100 -0.123 0.000 0.843 27 P CB 0.004 31.640 31.700 -0.107 0.000 0.787 28 D N -2.232 118.140 120.400 -0.046 0.000 2.328 28 D HA 0.118 4.726 4.640 -0.053 0.000 0.226 28 D C 1.281 177.588 176.300 0.012 0.000 1.066 28 D CA 0.485 54.479 54.000 -0.011 0.000 0.861 28 D CB -0.789 40.005 40.800 -0.010 0.000 0.912 28 D HN 0.243 nan 8.370 nan 0.000 0.521 29 G N -0.877 107.931 108.800 0.013 0.000 2.163 29 G HA2 -0.216 3.712 3.960 -0.053 0.000 0.213 29 G HA3 -0.216 3.712 3.960 -0.053 0.000 0.213 29 G C 0.240 175.179 174.900 0.064 0.000 0.991 29 G CA 0.093 45.227 45.100 0.058 0.000 0.653 29 G HN 0.422 nan 8.290 nan 0.000 0.518 30 T N 0.874 115.443 114.554 0.025 0.000 2.856 30 T HA 0.559 4.878 4.350 -0.053 0.000 0.292 30 T C 0.220 174.931 174.700 0.018 0.000 0.980 30 T CA -0.090 62.026 62.100 0.027 0.000 1.091 30 T CB 2.293 71.166 68.868 0.008 0.000 0.936 30 T HN 0.453 nan 8.240 nan 0.000 0.503 31 V N 4.812 124.744 119.914 0.029 0.000 2.555 31 V HA 0.661 4.750 4.120 -0.053 0.000 0.302 31 V C -0.362 175.740 176.094 0.013 0.000 1.038 31 V CA -0.680 61.630 62.300 0.015 0.000 0.887 31 V CB 1.825 33.656 31.823 0.012 0.000 0.991 31 V HN 1.110 nan 8.190 nan 0.000 0.434 32 D N 2.832 123.240 120.400 0.014 0.000 3.435 32 D HA 0.525 5.133 4.640 -0.053 0.000 0.352 32 D C -0.322 175.996 176.300 0.030 0.000 1.460 32 D CA 0.005 54.011 54.000 0.010 0.000 0.935 32 D CB 1.285 42.089 40.800 0.007 0.000 1.468 32 D HN 0.797 nan 8.370 nan 0.000 0.573 33 G N -1.612 107.203 108.800 0.025 0.000 2.612 33 G HA2 0.570 4.499 3.960 -0.053 0.000 0.298 33 G HA3 0.570 4.499 3.960 -0.053 0.000 0.298 33 G C -1.434 173.586 174.900 0.199 0.000 1.336 33 G CA -0.352 44.805 45.100 0.096 0.000 0.953 33 G HN 0.566 nan 8.290 nan 0.000 0.482 34 T N -0.781 113.952 114.554 0.300 0.000 2.900 34 T HA 0.458 4.776 4.350 -0.053 0.000 0.303 34 T C 0.563 175.432 174.700 0.283 0.000 1.142 34 T CA -0.645 61.634 62.100 0.298 0.000 1.007 34 T CB 1.793 70.784 68.868 0.205 0.000 1.156 34 T HN 0.389 nan 8.240 nan 0.000 0.490 35 R N 1.053 121.645 120.500 0.153 0.000 2.317 35 R HA 0.178 4.487 4.340 -0.053 0.000 0.208 35 R C -0.376 176.047 176.300 0.205 0.000 0.914 35 R CA -0.148 55.998 56.100 0.076 0.000 1.060 35 R CB 0.217 30.464 30.300 -0.088 0.000 1.015 35 R HN 0.466 nan 8.270 nan 0.000 0.498 36 D N 1.174 121.694 120.400 0.200 0.000 2.365 36 D HA -0.002 4.606 4.640 -0.053 0.000 0.237 36 D C 1.164 177.532 176.300 0.113 0.000 1.190 36 D CA -0.209 53.873 54.000 0.135 0.000 0.867 36 D CB 0.796 41.649 40.800 0.089 0.000 1.050 36 D HN 0.143 nan 8.370 nan 0.000 0.491 37 R N 1.571 122.133 120.500 0.104 0.000 2.127 37 R HA -0.132 4.176 4.340 -0.053 0.000 0.238 37 R C 1.194 177.451 176.300 -0.071 0.000 1.134 37 R CA 1.473 57.572 56.100 -0.003 0.000 0.975 37 R CB -0.414 29.915 30.300 0.047 0.000 0.865 37 R HN 0.301 nan 8.270 nan 0.000 0.447 38 S N -0.330 115.356 115.700 -0.024 0.000 2.763 38 S HA 0.154 4.593 4.470 -0.053 0.000 0.237 38 S C -0.654 173.922 174.600 -0.041 0.000 0.966 38 S CA -0.062 58.117 58.200 -0.036 0.000 1.017 38 S CB -0.391 62.800 63.200 -0.016 0.000 0.780 38 S HN 0.565 nan 8.310 nan 0.000 0.476 39 D N -0.943 119.426 120.400 -0.051 0.000 8.745 39 D HA -0.026 4.582 4.640 -0.053 0.000 0.325 39 D C -1.122 175.171 176.300 -0.010 0.000 2.714 39 D CA -0.031 53.930 54.000 -0.065 0.000 2.185 39 D CB -0.631 40.115 40.800 -0.090 0.000 1.205 39 D HN 0.018 nan 8.370 nan 0.000 1.028 40 Q N -0.286 119.509 119.800 -0.008 0.000 1.628 40 Q HA 0.091 4.400 4.340 -0.053 0.000 0.141 40 Q C -0.762 175.370 176.000 0.220 0.000 0.629 40 Q CA 0.563 56.425 55.803 0.100 0.000 0.789 40 Q CB -1.184 27.631 28.738 0.128 0.000 1.258 40 Q HN 0.744 nan 8.270 nan 0.000 0.323 41 H N -0.633 118.430 119.070 -0.013 0.000 2.933 41 H HA -0.150 4.351 4.556 -0.093 0.000 0.301 41 H C 1.089 176.405 175.328 -0.020 0.000 1.280 41 H CA 1.085 57.123 56.048 -0.017 0.000 1.155 41 H CB -1.891 27.867 29.762 -0.007 0.000 1.379 41 H HN 0.508 nan 8.280 nan 0.000 0.419 42 I N -2.989 117.599 120.570 0.031 0.000 3.860 42 I HA 0.117 4.255 4.170 -0.053 0.000 0.319 42 I C 0.293 176.395 176.117 -0.025 0.000 1.279 42 I CA 0.048 61.354 61.300 0.010 0.000 1.220 42 I CB 0.146 38.125 38.000 -0.034 0.000 1.027 42 I HN 0.028 nan 8.210 nan 0.000 0.428 43 Q N 3.200 122.975 119.800 -0.042 0.000 2.296 43 Q HA 0.556 4.864 4.340 -0.053 0.000 0.263 43 Q C -0.908 175.069 176.000 -0.038 0.000 1.026 43 Q CA 0.585 56.360 55.803 -0.047 0.000 0.912 43 Q CB 1.282 29.986 28.738 -0.057 0.000 1.198 43 Q HN 0.446 nan 8.270 nan 0.000 0.407 44 L N 1.987 123.187 121.223 -0.038 0.000 2.346 44 L HA 0.512 4.821 4.340 -0.053 0.000 0.274 44 L C -0.336 176.504 176.870 -0.049 0.000 1.007 44 L CA -1.252 53.552 54.840 -0.059 0.000 0.818 44 L CB 1.797 43.809 42.059 -0.077 0.000 1.284 44 L HN 0.456 nan 8.230 nan 0.000 0.424 45 Q N 2.776 122.531 119.800 -0.074 0.000 2.400 45 Q HA 0.489 4.798 4.340 -0.053 0.000 0.255 45 Q C -1.513 174.458 176.000 -0.048 0.000 1.008 45 Q CA -0.244 55.526 55.803 -0.054 0.000 0.841 45 Q CB 1.315 30.010 28.738 -0.071 0.000 1.220 45 Q HN 0.519 nan 8.270 nan 0.000 0.474 46 L N 3.149 124.376 121.223 0.007 0.000 2.290 46 L HA 0.511 4.820 4.340 -0.053 0.000 0.284 46 L C -0.296 176.625 176.870 0.084 0.000 1.078 46 L CA 0.156 55.023 54.840 0.045 0.000 0.815 46 L CB 1.421 43.527 42.059 0.078 0.000 1.162 46 L HN 0.789 nan 8.230 nan 0.000 0.435 47 S N 1.883 117.657 115.700 0.124 0.000 2.566 47 S HA 0.870 5.308 4.470 -0.053 0.000 0.298 47 S C -0.426 174.298 174.600 0.207 0.000 1.083 47 S CA -0.867 57.422 58.200 0.149 0.000 0.978 47 S CB 1.993 65.275 63.200 0.136 0.000 1.073 47 S HN 0.641 nan 8.310 nan 0.000 0.491 48 A N 1.490 124.414 122.820 0.173 0.000 2.511 48 A HA 0.661 4.949 4.320 -0.053 0.000 0.340 48 A C -0.013 177.666 177.584 0.158 0.000 1.396 48 A CA -0.507 51.626 52.037 0.160 0.000 0.887 48 A CB 0.038 19.117 19.000 0.132 0.000 1.145 48 A HN 0.842 nan 8.150 nan 0.000 0.497 53 E N 0.431 120.671 120.200 0.067 0.000 2.222 53 E HA 0.686 5.004 4.350 -0.053 0.000 0.267 53 E C -0.240 176.405 176.600 0.075 0.000 0.884 53 E CA -0.643 55.789 56.400 0.053 0.000 0.764 53 E CB 2.921 32.627 29.700 0.011 0.000 1.169 53 E HN 0.703 nan 8.360 nan 0.000 0.413 54 V N -0.896 119.058 119.914 0.067 0.000 3.114 54 V HA 0.658 4.746 4.120 -0.053 0.000 0.308 54 V C -1.290 174.800 176.094 -0.007 0.000 1.168 54 V CA -0.937 61.424 62.300 0.101 0.000 1.015 54 V CB 1.371 33.307 31.823 0.188 0.000 1.050 54 V HN 0.584 nan 8.190 nan 0.000 0.433 55 Y N 1.278 121.674 120.300 0.160 0.000 2.468 55 Y HA 0.789 5.305 4.550 -0.057 0.000 0.342 55 Y C 0.059 175.983 175.900 0.041 0.000 1.021 55 Y CA -0.911 57.298 58.100 0.181 0.000 1.079 55 Y CB 2.211 40.820 38.460 0.248 0.000 1.226 55 Y HN 0.586 nan 8.280 nan 0.000 0.460 56 I N 3.547 124.200 120.570 0.137 0.000 2.420 56 I HA 0.335 4.473 4.170 -0.053 0.000 0.282 56 I C -0.639 175.335 176.117 -0.238 0.000 1.019 56 I CA -0.746 60.494 61.300 -0.100 0.000 1.130 56 I CB 1.239 39.093 38.000 -0.243 0.000 1.262 56 I HN 0.399 nan 8.210 nan 0.000 0.454 57 K N 5.090 125.270 120.400 -0.367 0.000 2.270 57 K HA 0.608 4.897 4.320 -0.053 0.000 0.255 57 K C -0.097 176.334 176.600 -0.282 0.000 0.936 57 K CA -0.497 55.448 56.287 -0.571 0.000 0.809 57 K CB 2.109 34.063 32.500 -0.910 0.000 1.131 57 K HN 0.702 nan 8.250 nan 0.000 0.427 58 G N 1.737 110.418 108.800 -0.199 0.000 2.406 58 G HA2 0.050 3.978 3.960 -0.053 0.000 0.251 58 G HA3 0.050 3.978 3.960 -0.053 0.000 0.251 58 G C 0.636 175.496 174.900 -0.067 0.000 1.271 58 G CA -0.281 44.767 45.100 -0.087 0.000 0.859 58 G HN 0.745 nan 8.290 nan 0.000 0.540 59 T N 1.450 115.980 114.554 -0.040 0.000 2.732 59 T HA -0.094 4.224 4.350 -0.053 0.000 0.261 59 T C 2.203 176.900 174.700 -0.006 0.000 1.040 59 T CA 1.670 63.750 62.100 -0.034 0.000 1.145 59 T CB -0.172 68.674 68.868 -0.036 0.000 0.866 59 T HN 0.667 nan 8.240 nan 0.000 0.427 60 E N 0.303 120.516 120.200 0.021 0.000 2.049 60 E HA -0.161 4.157 4.350 -0.053 0.000 0.198 60 E C 2.355 178.991 176.600 0.061 0.000 1.007 60 E CA 2.075 58.507 56.400 0.053 0.000 0.809 60 E CB 0.000 29.786 29.700 0.143 0.000 0.749 60 E HN 0.652 nan 8.360 nan 0.000 0.450 61 T N -4.742 109.852 114.554 0.067 0.000 3.039 61 T HA 0.231 4.549 4.350 -0.053 0.000 0.250 61 T C 1.634 176.365 174.700 0.052 0.000 1.052 61 T CA 0.558 62.694 62.100 0.059 0.000 1.125 61 T CB 0.412 69.308 68.868 0.047 0.000 0.908 61 T HN 0.340 nan 8.240 nan 0.000 0.473 62 G N 1.295 110.120 108.800 0.041 0.000 2.148 62 G HA2 -0.252 3.677 3.960 -0.053 0.000 0.254 62 G HA3 -0.252 3.677 3.960 -0.053 0.000 0.254 62 G C -0.158 174.850 174.900 0.181 0.000 0.981 62 G CA 0.211 45.364 45.100 0.088 0.000 0.670 62 G HN 0.700 nan 8.290 nan 0.000 0.528 63 Q N -0.565 119.303 119.800 0.113 0.000 2.243 63 Q HA 0.592 4.900 4.340 -0.053 0.000 0.252 63 Q C -0.282 175.807 176.000 0.148 0.000 0.909 63 Q CA -0.462 55.445 55.803 0.173 0.000 0.922 63 Q CB 0.857 29.646 28.738 0.086 0.000 1.215 63 Q HN 0.503 nan 8.270 nan 0.000 0.427 64 Y N 0.817 121.119 120.300 0.004 0.000 2.403 64 Y HA 0.309 4.875 4.550 0.026 0.000 0.323 64 Y C -0.069 175.825 175.900 -0.009 0.000 1.226 64 Y CA -1.150 56.962 58.100 0.021 0.000 1.235 64 Y CB 0.944 39.440 38.460 0.060 0.000 1.248 64 Y HN 0.454 nan 8.280 nan 0.000 0.489 65 L N 2.118 123.426 121.223 0.142 0.000 2.349 65 L HA 0.642 4.951 4.340 -0.053 0.000 0.275 65 L C -0.405 176.562 176.870 0.162 0.000 1.115 65 L CA 0.110 54.985 54.840 0.060 0.000 0.820 65 L CB 0.264 42.280 42.059 -0.072 0.000 1.135 65 L HN 0.701 nan 8.230 nan 0.000 0.445 66 A N 5.981 128.762 122.820 -0.065 0.000 2.572 66 A HA 0.740 5.029 4.320 -0.053 0.000 0.295 66 A C -1.237 176.285 177.584 -0.104 0.000 1.072 66 A CA -0.646 51.292 52.037 -0.165 0.000 0.691 66 A CB 1.464 20.109 19.000 -0.592 0.000 1.291 66 A HN 0.732 nan 8.150 nan 0.000 0.404 67 M N 2.433 122.093 119.600 0.101 0.000 2.253 67 M HA 0.423 4.872 4.480 -0.053 0.000 0.314 67 M C -1.043 175.463 176.300 0.343 0.000 1.019 67 M CA -0.599 54.852 55.300 0.251 0.000 0.932 67 M CB 1.393 34.184 32.600 0.318 0.000 1.606 67 M HN 0.983 nan 8.290 nan 0.000 0.430 68 D N 2.649 123.298 120.400 0.415 0.000 2.478 68 D HA 0.233 4.841 4.640 -0.053 0.000 0.269 68 D C 0.493 176.953 176.300 0.267 0.000 1.232 68 D CA -0.229 53.992 54.000 0.368 0.000 1.059 68 D CB 0.284 41.240 40.800 0.260 0.000 1.104 68 D HN 0.650 nan 8.370 nan 0.000 0.566 69 T N -0.569 114.114 114.554 0.215 0.000 2.849 69 T HA -0.107 4.211 4.350 -0.053 0.000 0.270 69 T C 0.833 175.630 174.700 0.161 0.000 1.066 69 T CA 1.202 63.418 62.100 0.193 0.000 1.130 69 T CB -0.070 68.882 68.868 0.141 0.000 0.864 69 T HN 0.428 nan 8.240 nan 0.000 0.481 70 E N -0.298 119.961 120.200 0.098 0.000 2.548 70 E HA 0.300 4.619 4.350 -0.053 0.000 0.206 70 E C 1.296 177.800 176.600 -0.161 0.000 1.005 70 E CA 0.160 56.565 56.400 0.009 0.000 0.951 70 E CB 0.626 30.320 29.700 -0.010 0.000 1.035 70 E HN 0.506 nan 8.360 nan 0.000 0.470 71 G N 1.317 110.058 108.800 -0.099 0.000 2.132 71 G HA2 -0.229 3.699 3.960 -0.053 0.000 0.234 71 G HA3 -0.229 3.699 3.960 -0.053 0.000 0.234 71 G C -0.047 174.805 174.900 -0.081 0.000 0.989 71 G CA -0.141 44.816 45.100 -0.239 0.000 0.676 71 G HN 0.107 nan 8.290 nan 0.000 0.522 72 L N 0.451 121.690 121.223 0.027 0.000 2.334 72 L HA 0.656 4.964 4.340 -0.053 0.000 0.277 72 L C 0.872 177.852 176.870 0.183 0.000 1.075 72 L CA -0.940 53.942 54.840 0.070 0.000 0.804 72 L CB 1.375 43.470 42.059 0.060 0.000 1.174 72 L HN 0.147 nan 8.230 nan 0.000 0.438 73 L N 4.594 125.907 121.223 0.149 0.000 2.292 73 L HA 0.446 4.755 4.340 -0.053 0.000 0.284 73 L C -0.697 176.303 176.870 0.217 0.000 1.065 73 L CA -0.608 54.324 54.840 0.154 0.000 0.806 73 L CB 0.762 42.864 42.059 0.072 0.000 1.175 73 L HN 0.608 nan 8.230 nan 0.000 0.431 74 Y N 0.760 121.104 120.300 0.074 0.000 2.655 74 Y HA 0.812 5.334 4.550 -0.046 0.000 0.336 74 Y C -0.254 175.691 175.900 0.075 0.000 1.154 74 Y CA -1.447 56.688 58.100 0.059 0.000 1.055 74 Y CB 1.329 39.821 38.460 0.052 0.000 1.295 74 Y HN 0.443 nan 8.280 nan 0.000 0.465 75 G N 0.896 109.779 108.800 0.137 0.000 2.335 75 G HA2 0.466 4.395 3.960 -0.053 0.000 0.316 75 G HA3 0.466 4.395 3.960 -0.053 0.000 0.316 75 G C -1.264 173.729 174.900 0.156 0.000 1.129 75 G CA -0.640 44.499 45.100 0.065 0.000 0.899 75 G HN 0.681 nan 8.290 nan 0.000 0.448 76 S N 0.865 116.622 115.700 0.094 0.000 2.509 76 S HA 0.236 4.674 4.470 -0.053 0.000 0.297 76 S C 1.075 175.747 174.600 0.119 0.000 1.118 76 S CA -0.593 57.695 58.200 0.146 0.000 1.074 76 S CB 1.882 65.137 63.200 0.091 0.000 1.038 76 S HN 0.718 nan 8.310 nan 0.000 0.498 77 Q N 2.281 122.136 119.800 0.093 0.000 2.137 77 Q HA 0.038 4.346 4.340 -0.053 0.000 0.198 77 Q C 0.392 176.388 176.000 -0.007 0.000 0.960 77 Q CA 0.900 56.737 55.803 0.056 0.000 0.847 77 Q CB 0.118 28.884 28.738 0.047 0.000 0.915 77 Q HN 0.631 nan 8.270 nan 0.000 0.448 78 T N 1.139 115.670 114.554 -0.039 0.000 2.856 78 T HA 0.490 4.808 4.350 -0.053 0.000 0.283 78 T C -2.761 171.816 174.700 -0.206 0.000 1.008 78 T CA -2.462 59.563 62.100 -0.126 0.000 0.997 78 T CB 1.514 70.338 68.868 -0.074 0.000 0.992 78 T HN -0.006 nan 8.240 nan 0.000 0.454 79 P HA 0.306 nan 4.420 nan 0.000 0.276 79 P C -0.551 176.668 177.300 -0.136 0.000 1.235 79 P CA -0.218 62.655 63.100 -0.378 0.000 0.772 79 P CB 0.416 31.736 31.700 -0.633 0.000 0.871 80 N N 1.328 120.013 118.700 -0.025 0.000 3.418 80 N HA 0.113 4.822 4.740 -0.053 0.000 0.316 80 N C 0.280 175.816 175.510 0.043 0.000 1.601 80 N CA -0.677 52.379 53.050 0.010 0.000 0.805 80 N CB 0.994 39.483 38.487 0.004 0.000 1.873 80 N HN 0.334 nan 8.380 nan 0.000 0.615 81 E N -0.268 119.932 120.200 0.001 0.000 2.481 81 E HA -0.013 4.306 4.350 -0.053 0.000 0.195 81 E C 0.559 177.096 176.600 -0.105 0.000 1.047 81 E CA 0.758 57.130 56.400 -0.046 0.000 0.867 81 E CB -0.113 29.548 29.700 -0.065 0.000 0.858 81 E HN 0.521 nan 8.360 nan 0.000 0.513 82 E N -0.193 119.971 120.200 -0.059 0.000 2.478 82 E HA -0.049 4.270 4.350 -0.053 0.000 0.198 82 E C 0.541 177.052 176.600 -0.149 0.000 1.046 82 E CA 0.381 56.739 56.400 -0.071 0.000 0.870 82 E CB 0.102 29.836 29.700 0.058 0.000 0.818 82 E HN 0.389 nan 8.360 nan 0.000 0.527 83 C N 0.968 120.211 119.300 -0.095 0.000 2.780 83 C HA 0.252 4.681 4.460 -0.053 0.000 0.287 83 C C 0.196 175.079 174.990 -0.178 0.000 1.288 83 C CA -0.619 58.406 59.018 0.011 0.000 1.713 83 C CB -0.884 27.013 27.740 0.261 0.000 1.955 83 C HN 0.175 nan 8.230 nan 0.000 0.613 84 L N 1.264 122.200 121.223 -0.480 0.000 2.272 84 L HA 0.590 4.899 4.340 -0.053 0.000 0.289 84 L C -0.755 175.724 176.870 -0.651 0.000 1.032 84 L CA -0.235 54.293 54.840 -0.519 0.000 0.810 84 L CB 0.156 41.997 42.059 -0.363 0.000 1.205 84 L HN 0.101 nan 8.230 nan 0.000 0.422 85 F N 4.384 124.252 119.950 -0.136 0.000 2.540 85 F HA 0.526 5.020 4.527 -0.054 0.000 0.317 85 F C -0.337 175.483 175.800 0.033 0.000 1.104 85 F CA -0.734 57.260 58.000 -0.011 0.000 0.913 85 F CB 1.551 40.580 39.000 0.047 0.000 1.170 85 F HN 0.104 nan 8.300 nan 0.000 0.450 86 L N 2.720 124.079 121.223 0.227 0.000 2.257 86 L HA 0.417 4.726 4.340 -0.053 0.000 0.290 86 L C 0.012 176.970 176.870 0.148 0.000 1.044 86 L CA -0.377 54.545 54.840 0.136 0.000 0.810 86 L CB 1.125 43.217 42.059 0.054 0.000 1.193 86 L HN 0.647 nan 8.230 nan 0.000 0.425 87 E N 4.480 124.740 120.200 0.100 0.000 2.277 87 E HA 0.495 4.814 4.350 -0.053 0.000 0.274 87 E C -0.888 175.676 176.600 -0.059 0.000 1.022 87 E CA -0.696 55.664 56.400 -0.067 0.000 0.853 87 E CB 1.187 30.893 29.700 0.011 0.000 1.086 87 E HN 0.508 nan 8.360 nan 0.000 0.397 88 R N 3.323 123.752 120.500 -0.118 0.000 2.548 88 R HA 0.315 4.623 4.340 -0.053 0.000 0.280 88 R C -1.123 175.169 176.300 -0.014 0.000 1.061 88 R CA -0.740 55.350 56.100 -0.016 0.000 0.915 88 R CB 1.462 31.802 30.300 0.067 0.000 1.210 88 R HN 0.515 nan 8.270 nan 0.000 0.442 89 L N 3.996 125.224 121.223 0.008 0.000 2.261 89 L HA 0.268 4.577 4.340 -0.053 0.000 0.289 89 L C -0.035 176.845 176.870 0.017 0.000 1.059 89 L CA -0.290 54.561 54.840 0.018 0.000 0.816 89 L CB 0.687 42.755 42.059 0.015 0.000 1.191 89 L HN 0.543 nan 8.230 nan 0.000 0.431 90 E N 3.435 123.655 120.200 0.033 0.000 2.342 90 E HA 0.053 4.372 4.350 -0.053 0.000 0.257 90 E C 0.325 176.868 176.600 -0.094 0.000 1.150 90 E CA -0.320 56.086 56.400 0.010 0.000 0.926 90 E CB 0.838 30.581 29.700 0.072 0.000 1.074 90 E HN 0.573 nan 8.360 nan 0.000 0.449 91 E N 0.686 120.812 120.200 -0.124 0.000 2.418 91 E HA -0.123 4.196 4.350 -0.053 0.000 0.197 91 E C 1.045 177.428 176.600 -0.363 0.000 1.026 91 E CA 0.321 56.584 56.400 -0.228 0.000 0.862 91 E CB 0.085 29.704 29.700 -0.136 0.000 0.799 91 E HN 0.340 nan 8.360 nan 0.000 0.518 92 N N -0.145 118.440 118.700 -0.191 0.000 2.280 92 N HA -0.094 4.614 4.740 -0.053 0.000 0.192 92 N C -0.683 174.846 175.510 0.032 0.000 1.109 92 N CA 0.377 53.395 53.050 -0.055 0.000 0.855 92 N CB -0.041 38.512 38.487 0.110 0.000 0.974 92 N HN 0.144 nan 8.380 nan 0.000 0.482 93 H N -2.422 116.673 119.070 0.042 0.000 2.973 93 H HA -0.142 4.382 4.556 -0.054 0.000 0.285 93 H C -1.232 173.986 175.328 -0.183 0.000 1.277 93 H CA 0.714 56.722 56.048 -0.066 0.000 1.137 93 H CB -2.468 27.217 29.762 -0.128 0.000 1.326 93 H HN 0.310 nan 8.280 nan 0.000 0.398 94 Y N -0.312 120.041 120.300 0.089 0.000 2.659 94 Y HA 0.470 4.987 4.550 -0.055 0.000 0.333 94 Y C 0.770 176.712 175.900 0.070 0.000 1.064 94 Y CA -0.963 57.192 58.100 0.092 0.000 1.141 94 Y CB 1.346 39.845 38.460 0.065 0.000 1.316 94 Y HN 0.140 nan 8.280 nan 0.000 0.509 95 N N -0.100 118.765 118.700 0.276 0.000 2.384 95 N HA 0.516 5.224 4.740 -0.053 0.000 0.301 95 N C -1.164 174.403 175.510 0.096 0.000 1.133 95 N CA -0.470 52.643 53.050 0.106 0.000 0.853 95 N CB 2.055 40.561 38.487 0.031 0.000 1.241 95 N HN 0.659 nan 8.380 nan 0.000 0.502 96 T N -1.302 113.214 114.554 -0.063 0.000 2.930 96 T HA 0.574 4.893 4.350 -0.053 0.000 0.290 96 T C -1.280 173.271 174.700 -0.247 0.000 1.052 96 T CA -0.597 61.527 62.100 0.041 0.000 1.017 96 T CB 1.107 70.086 68.868 0.184 0.000 1.137 96 T HN 0.344 nan 8.240 nan 0.000 0.511 97 Y N -0.183 120.301 120.300 0.306 0.000 2.331 97 Y HA 0.511 5.038 4.550 -0.038 0.000 0.326 97 Y C 0.249 176.311 175.900 0.270 0.000 1.020 97 Y CA -0.883 57.347 58.100 0.218 0.000 1.136 97 Y CB 2.284 40.760 38.460 0.028 0.000 1.157 97 Y HN 0.742 nan 8.280 nan 0.000 0.444 98 T N 1.674 116.402 114.554 0.289 0.000 2.829 98 T HA 0.238 4.556 4.350 -0.053 0.000 0.282 98 T C 0.033 174.851 174.700 0.196 0.000 0.990 98 T CA -0.775 61.373 62.100 0.079 0.000 1.028 98 T CB 1.312 70.087 68.868 -0.156 0.000 0.951 98 T HN 0.583 nan 8.240 nan 0.000 0.460 99 S N 2.555 118.340 115.700 0.142 0.000 2.498 99 S HA 0.079 4.518 4.470 -0.053 0.000 0.281 99 S C 1.506 176.016 174.600 -0.151 0.000 1.265 99 S CA -0.474 57.702 58.200 -0.041 0.000 1.071 99 S CB 0.342 63.606 63.200 0.107 0.000 0.894 99 S HN 0.701 nan 8.310 nan 0.000 0.491 100 K N 4.750 124.992 120.400 -0.263 0.000 2.025 100 K HA -0.102 4.186 4.320 -0.053 0.000 0.207 100 K C 1.936 178.387 176.600 -0.250 0.000 1.049 100 K CA 1.568 57.722 56.287 -0.221 0.000 0.933 100 K CB -0.407 31.954 32.500 -0.231 0.000 0.714 100 K HN 0.778 nan 8.250 nan 0.000 0.438 101 K N -0.234 119.974 120.400 -0.319 0.000 2.103 101 K HA -0.151 4.137 4.320 -0.053 0.000 0.207 101 K C 0.867 177.086 176.600 -0.636 0.000 1.048 101 K CA 1.375 57.389 56.287 -0.456 0.000 0.930 101 K CB -0.021 32.166 32.500 -0.522 0.000 0.716 101 K HN 0.347 nan 8.250 nan 0.000 0.444 102 H N -1.257 117.651 119.070 -0.269 0.000 2.472 102 H HA 0.240 4.764 4.556 -0.054 0.000 0.287 102 H C 0.944 176.023 175.328 -0.414 0.000 1.112 102 H CA 0.324 56.111 56.048 -0.435 0.000 1.021 102 H CB 0.829 30.159 29.762 -0.720 0.000 1.635 102 H HN 0.229 nan 8.280 nan 0.000 0.559 103 A N 1.570 124.258 122.820 -0.220 0.000 2.024 103 A HA -0.182 4.107 4.320 -0.053 0.000 0.220 103 A C 2.275 179.751 177.584 -0.180 0.000 1.164 103 A CA 1.468 53.394 52.037 -0.185 0.000 0.643 103 A CB -0.130 18.782 19.000 -0.146 0.000 0.806 103 A HN 0.468 nan 8.150 nan 0.000 0.451 104 E N 0.374 120.462 120.200 -0.187 0.000 2.409 104 E HA -0.147 4.172 4.350 -0.053 0.000 0.198 104 E C 1.031 177.534 176.600 -0.162 0.000 1.024 104 E CA 1.225 57.536 56.400 -0.148 0.000 0.861 104 E CB -0.179 29.441 29.700 -0.132 0.000 0.788 104 E HN 0.633 nan 8.360 nan 0.000 0.521 105 K N 0.137 120.377 120.400 -0.266 0.000 2.402 105 K HA 0.123 4.412 4.320 -0.053 0.000 0.204 105 K C -0.185 176.325 176.600 -0.150 0.000 1.056 105 K CA -0.170 55.958 56.287 -0.265 0.000 1.069 105 K CB 0.444 32.615 32.500 -0.547 0.000 0.888 105 K HN -0.060 nan 8.250 nan 0.000 0.546 106 N N 0.867 119.460 118.700 -0.178 0.000 2.756 106 N HA -0.155 4.554 4.740 -0.053 0.000 0.248 106 N C -1.581 173.862 175.510 -0.112 0.000 1.062 106 N CA 0.778 53.707 53.050 -0.200 0.000 0.696 106 N CB -0.950 37.486 38.487 -0.085 0.000 0.946 106 N HN 0.220 nan 8.380 nan 0.000 0.548 107 W N 0.791 121.925 121.300 -0.278 0.000 2.358 107 W HA 0.453 5.080 4.660 -0.056 0.000 0.307 107 W C 0.693 177.098 176.519 -0.190 0.000 1.203 107 W CA -0.481 56.761 57.345 -0.173 0.000 1.279 107 W CB -0.353 29.061 29.460 -0.078 0.000 1.264 107 W HN -0.003 nan 8.180 nan 0.000 0.474 108 F N 1.396 121.444 119.950 0.162 0.000 2.403 108 F HA 0.419 4.913 4.527 -0.055 0.000 0.326 108 F C 0.598 176.490 175.800 0.152 0.000 1.081 108 F CA -1.101 56.979 58.000 0.133 0.000 1.041 108 F CB 0.608 39.623 39.000 0.025 0.000 1.234 108 F HN -0.255 nan 8.300 nan 0.000 0.503 109 V N 1.626 121.776 119.914 0.394 0.000 2.637 109 V HA 0.583 4.671 4.120 -0.053 0.000 0.296 109 V C 0.432 176.720 176.094 0.323 0.000 1.046 109 V CA 0.196 62.643 62.300 0.244 0.000 1.066 109 V CB 0.444 32.290 31.823 0.039 0.000 0.968 109 V HN 0.904 nan 8.190 nan 0.000 0.483 110 G N 4.142 113.082 108.800 0.235 0.000 2.646 110 G HA2 0.654 4.583 3.960 -0.053 0.000 0.291 110 G HA3 0.654 4.583 3.960 -0.053 0.000 0.291 110 G C -1.855 173.120 174.900 0.125 0.000 1.445 110 G CA -0.750 44.473 45.100 0.206 0.000 0.814 110 G HN 0.573 nan 8.290 nan 0.000 0.495 111 L N 0.403 121.652 121.223 0.044 0.000 2.381 111 L HA 0.528 4.836 4.340 -0.053 0.000 0.268 111 L C 0.221 177.027 176.870 -0.105 0.000 0.997 111 L CA -1.016 53.807 54.840 -0.027 0.000 0.818 111 L CB 2.567 44.618 42.059 -0.014 0.000 1.310 111 L HN 0.425 nan 8.230 nan 0.000 0.416 112 K N 1.047 121.374 120.400 -0.120 0.000 2.102 112 K HA 0.247 4.535 4.320 -0.053 0.000 0.244 112 K C 0.563 177.068 176.600 -0.158 0.000 1.021 112 K CA -0.592 55.622 56.287 -0.122 0.000 0.913 112 K CB 1.074 33.514 32.500 -0.099 0.000 1.062 112 K HN 0.444 nan 8.250 nan 0.000 0.485 113 K N 1.022 121.360 120.400 -0.104 0.000 2.209 113 K HA -0.153 4.136 4.320 -0.053 0.000 0.204 113 K C 1.335 177.906 176.600 -0.048 0.000 1.048 113 K CA 1.610 57.862 56.287 -0.059 0.000 0.940 113 K CB -0.111 32.370 32.500 -0.032 0.000 0.729 113 K HN 0.519 nan 8.250 nan 0.000 0.451 114 N N -0.659 117.985 118.700 -0.095 0.000 2.412 114 N HA -0.014 4.694 4.740 -0.053 0.000 0.184 114 N C 1.026 176.416 175.510 -0.199 0.000 1.101 114 N CA 1.075 54.080 53.050 -0.076 0.000 0.881 114 N CB 0.665 39.125 38.487 -0.045 0.000 0.969 114 N HN 0.216 nan 8.380 nan 0.000 0.459 115 G N -1.458 107.071 108.800 -0.452 0.000 2.238 115 G HA2 -0.236 3.692 3.960 -0.053 0.000 0.217 115 G HA3 -0.236 3.692 3.960 -0.053 0.000 0.217 115 G C 0.038 174.773 174.900 -0.275 0.000 0.996 115 G CA 0.118 44.844 45.100 -0.623 0.000 0.632 115 G HN 0.499 nan 8.290 nan 0.000 0.503 116 S N -0.297 115.302 115.700 -0.169 0.000 2.603 116 S HA 0.495 4.934 4.470 -0.053 0.000 0.268 116 S C 1.027 175.580 174.600 -0.078 0.000 1.317 116 S CA 0.073 58.218 58.200 -0.092 0.000 1.012 116 S CB 0.462 63.622 63.200 -0.066 0.000 0.926 116 S HN 0.648 nan 8.310 nan 0.000 0.539 117 C N 4.092 123.367 119.300 -0.043 0.000 2.652 117 C HA 0.314 4.743 4.460 -0.053 0.000 0.412 117 C C 0.701 175.674 174.990 -0.029 0.000 1.294 117 C CA -0.771 58.234 59.018 -0.023 0.000 2.127 117 C CB -0.213 27.526 27.740 -0.001 0.000 2.691 117 C HN 0.673 nan 8.230 nan 0.000 0.615 118 K N 2.053 122.441 120.400 -0.020 0.000 2.185 118 K HA 0.295 4.584 4.320 -0.053 0.000 0.271 118 K C 0.047 176.618 176.600 -0.048 0.000 1.013 118 K CA -0.146 56.120 56.287 -0.035 0.000 0.943 118 K CB 0.686 33.172 32.500 -0.024 0.000 0.998 118 K HN 0.643 nan 8.250 nan 0.000 0.468 119 R N 0.072 120.516 120.500 -0.092 0.000 2.404 119 R HA 0.161 4.470 4.340 -0.053 0.000 0.291 119 R C 1.474 177.612 176.300 -0.270 0.000 1.025 119 R CA 0.179 56.181 56.100 -0.162 0.000 0.991 119 R CB 0.856 31.048 30.300 -0.180 0.000 1.053 119 R HN 0.803 nan 8.270 nan 0.000 0.479 120 G N 4.201 112.757 108.800 -0.406 0.000 2.649 120 G HA2 -0.246 3.682 3.960 -0.053 0.000 0.220 120 G HA3 -0.246 3.682 3.960 -0.053 0.000 0.220 120 G C -1.066 173.255 174.900 -0.964 0.000 1.189 120 G CA 0.540 45.248 45.100 -0.654 0.000 0.777 120 G HN 0.595 nan 8.290 nan 0.000 0.602 121 P HA 0.094 nan 4.420 nan 0.000 0.242 121 P C 1.143 178.279 177.300 -0.275 0.000 1.197 121 P CA 0.509 63.198 63.100 -0.684 0.000 0.765 121 P CB 0.337 31.735 31.700 -0.502 0.000 0.936 122 R N -1.134 119.223 120.500 -0.239 0.000 2.543 122 R HA 0.187 4.495 4.340 -0.053 0.000 0.323 122 R C 0.602 176.888 176.300 -0.024 0.000 1.002 122 R CA 0.302 56.362 56.100 -0.066 0.000 1.106 122 R CB -0.363 29.901 30.300 -0.061 0.000 1.280 122 R HN 0.218 nan 8.270 nan 0.000 0.549 123 T N -1.604 112.872 114.554 -0.130 0.000 2.928 123 T HA 0.627 4.946 4.350 -0.053 0.000 0.284 123 T C -0.457 174.100 174.700 -0.239 0.000 1.008 123 T CA -0.438 61.625 62.100 -0.061 0.000 1.057 123 T CB 1.801 70.719 68.868 0.083 0.000 1.018 123 T HN 0.234 nan 8.240 nan 0.000 0.493 124 H N -1.050 118.029 119.070 0.015 0.000 3.112 124 H HA 0.262 4.787 4.556 -0.052 0.000 0.347 124 H C -1.331 173.927 175.328 -0.116 0.000 1.188 124 H CA -0.756 55.311 56.048 0.031 0.000 1.240 124 H CB 0.917 30.714 29.762 0.058 0.000 1.920 124 H HN 0.723 nan 8.280 nan 0.000 0.535 125 Y N 1.209 121.545 120.300 0.061 0.000 2.810 125 Y HA 0.156 4.675 4.550 -0.051 0.000 0.332 125 Y C 1.643 177.526 175.900 -0.028 0.000 1.243 125 Y CA 1.980 60.047 58.100 -0.054 0.000 1.537 125 Y CB 0.409 38.894 38.460 0.042 0.000 1.265 125 Y HN 1.016 nan 8.280 nan 0.000 0.572 126 G N 2.005 110.878 108.800 0.122 0.000 2.253 126 G HA2 -0.214 3.714 3.960 -0.053 0.000 0.209 126 G HA3 -0.214 3.714 3.960 -0.053 0.000 0.209 126 G C -0.148 174.734 174.900 -0.029 0.000 0.997 126 G CA -0.523 44.597 45.100 0.034 0.000 0.640 126 G HN 0.538 nan 8.290 nan 0.000 0.496 127 Q N 0.698 120.461 119.800 -0.060 0.000 2.288 127 Q HA 0.483 4.791 4.340 -0.053 0.000 0.254 127 Q C 1.095 176.987 176.000 -0.179 0.000 0.932 127 Q CA -0.253 55.485 55.803 -0.108 0.000 0.902 127 Q CB 1.165 29.839 28.738 -0.106 0.000 1.203 127 Q HN 0.347 nan 8.270 nan 0.000 0.415 128 K N 1.519 121.805 120.400 -0.189 0.000 2.147 128 K HA -0.197 4.092 4.320 -0.053 0.000 0.205 128 K C 1.896 178.296 176.600 -0.332 0.000 1.049 128 K CA 1.144 57.268 56.287 -0.271 0.000 0.936 128 K CB -0.166 32.196 32.500 -0.230 0.000 0.722 128 K HN 0.702 nan 8.250 nan 0.000 0.446 129 A N 2.214 124.877 122.820 -0.261 0.000 1.971 129 A HA -0.204 4.085 4.320 -0.053 0.000 0.222 129 A C 2.097 179.477 177.584 -0.340 0.000 1.182 129 A CA 1.937 53.816 52.037 -0.263 0.000 0.649 129 A CB -0.865 18.039 19.000 -0.160 0.000 0.818 129 A HN 0.545 nan 8.150 nan 0.000 0.458 130 I N -3.727 116.641 120.570 -0.338 0.000 3.793 130 I HA 0.287 4.426 4.170 -0.053 0.000 0.315 130 I C -0.499 175.439 176.117 -0.298 0.000 1.275 130 I CA -0.396 60.731 61.300 -0.288 0.000 1.214 130 I CB 0.089 37.792 38.000 -0.494 0.000 1.018 130 I HN -0.049 nan 8.210 nan 0.000 0.439 131 L N 1.902 122.829 121.223 -0.492 0.000 2.275 131 L HA 0.521 4.829 4.340 -0.053 0.000 0.288 131 L C -0.756 175.819 176.870 -0.490 0.000 1.046 131 L CA -0.242 54.366 54.840 -0.388 0.000 0.805 131 L CB 0.720 42.425 42.059 -0.590 0.000 1.193 131 L HN 0.019 nan 8.230 nan 0.000 0.426 132 F N 4.053 124.111 119.950 0.179 0.000 2.546 132 F HA 0.594 5.097 4.527 -0.039 0.000 0.320 132 F C -0.295 175.736 175.800 0.386 0.000 1.076 132 F CA -0.930 57.231 58.000 0.269 0.000 0.928 132 F CB 1.999 41.160 39.000 0.269 0.000 1.189 132 F HN 0.159 nan 8.300 nan 0.000 0.465 133 L N 6.127 127.700 121.223 0.584 0.000 2.345 133 L HA 0.591 4.899 4.340 -0.053 0.000 0.274 133 L C -2.661 174.418 176.870 0.349 0.000 0.999 133 L CA -2.556 52.527 54.840 0.404 0.000 0.849 133 L CB 1.215 43.484 42.059 0.349 0.000 1.220 133 L HN 0.170 nan 8.230 nan 0.000 0.422 134 P HA 0.206 nan 4.420 nan 0.000 0.275 134 P C -1.064 176.324 177.300 0.146 0.000 1.276 134 P CA 0.158 63.383 63.100 0.209 0.000 0.782 134 P CB 0.577 32.381 31.700 0.174 0.000 0.851 135 L N 5.951 127.271 121.223 0.161 0.000 2.319 135 L HA 0.602 4.910 4.340 -0.053 0.000 0.267 135 L C -2.124 174.795 176.870 0.082 0.000 1.011 135 L CA -2.946 51.958 54.840 0.107 0.000 0.818 135 L CB 2.186 44.319 42.059 0.125 0.000 1.316 135 L HN 0.143 nan 8.230 nan 0.000 0.432 136 P HA 0.075 nan 4.420 nan 0.000 0.275 136 P C 0.516 177.823 177.300 0.011 0.000 1.228 136 P CA -0.337 62.787 63.100 0.039 0.000 0.786 136 P CB 1.586 33.304 31.700 0.031 0.000 0.927 137 V N 0.867 120.779 119.914 -0.003 0.000 2.871 137 V HA -0.139 3.950 4.120 -0.053 0.000 0.256 137 V C 1.384 177.456 176.094 -0.036 0.000 1.082 137 V CA 1.703 63.980 62.300 -0.038 0.000 1.105 137 V CB -1.462 30.335 31.823 -0.043 0.000 0.713 137 V HN 1.057 nan 8.190 nan 0.000 0.473 138 S N 0.000 115.690 115.700 -0.017 0.000 2.498 138 S HA 0.000 4.438 4.470 -0.053 0.000 0.327 138 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 138 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517