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 2fyc_1_C DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.048 0.000 1.109 1 T CA 0.000 62.122 62.100 0.037 0.000 1.349 1 T CB 0.000 68.886 68.868 0.029 0.000 0.612 2 E N 2.791 123.022 120.200 0.052 0.000 2.052 2 E HA 0.391 4.739 4.350 -0.002 0.000 0.283 2 E C 0.064 176.715 176.600 0.085 0.000 1.071 2 E CA -0.332 56.114 56.400 0.077 0.000 0.851 2 E CB 0.638 30.380 29.700 0.070 0.000 1.066 2 E HN 0.375 nan 8.360 nan 0.000 0.396 3 L N 2.006 123.287 121.223 0.097 0.000 2.468 3 L HA 0.317 4.655 4.340 -0.002 0.000 0.254 3 L C 1.027 177.936 176.870 0.064 0.000 1.171 3 L CA -0.578 54.287 54.840 0.042 0.000 0.809 3 L CB 0.541 42.584 42.059 -0.027 0.000 1.155 3 L HN 0.495 nan 8.230 nan 0.000 0.473 4 T N -3.306 111.230 114.554 -0.031 0.000 2.944 4 T HA 0.221 4.570 4.350 -0.002 0.000 0.284 4 T C 0.712 175.269 174.700 -0.237 0.000 1.010 4 T CA -0.857 61.234 62.100 -0.015 0.000 1.025 4 T CB 1.869 70.734 68.868 -0.006 0.000 1.079 4 T HN 0.624 nan 8.240 nan 0.000 0.516 5 K N -0.221 120.091 120.400 -0.148 0.000 2.044 5 K HA -0.137 4.182 4.320 -0.002 0.000 0.210 5 K C 2.104 178.608 176.600 -0.161 0.000 1.049 5 K CA 1.777 57.920 56.287 -0.239 0.000 0.927 5 K CB -0.604 31.968 32.500 0.119 0.000 0.713 5 K HN 0.740 nan 8.250 nan 0.000 0.443 6 c N 0.982 119.543 118.600 -0.065 0.000 2.429 6 c HA -0.040 4.529 4.570 -0.002 0.000 0.277 6 c C 2.411 176.476 174.090 -0.041 0.000 1.262 6 c CA 0.781 57.092 56.329 -0.029 0.000 1.733 6 c CB -0.585 41.919 42.510 -0.010 0.000 2.010 6 c HN 0.526 nan 8.230 nan 0.000 0.483 7 K N 0.473 120.824 120.400 -0.082 0.000 2.032 7 K HA -0.148 4.170 4.320 -0.002 0.000 0.209 7 K C 1.914 178.470 176.600 -0.075 0.000 1.048 7 K CA 1.375 57.614 56.287 -0.078 0.000 0.927 7 K CB -0.425 32.024 32.500 -0.084 0.000 0.712 7 K HN 0.350 nan 8.250 nan 0.000 0.441 8 V N 1.264 121.063 119.914 -0.191 0.000 2.255 8 V HA -0.279 3.839 4.120 -0.002 0.000 0.247 8 V C 2.213 178.245 176.094 -0.103 0.000 1.051 8 V CA 2.004 64.174 62.300 -0.218 0.000 1.018 8 V CB -0.479 31.049 31.823 -0.492 0.000 0.641 8 V HN 0.288 nan 8.190 nan 0.000 0.445 9 S N -1.277 114.380 115.700 -0.072 0.000 2.370 9 S HA -0.269 4.199 4.470 -0.002 0.000 0.226 9 S C 1.981 176.604 174.600 0.038 0.000 1.033 9 S CA 1.752 59.955 58.200 0.005 0.000 1.011 9 S CB -0.525 62.698 63.200 0.038 0.000 0.852 9 S HN 0.742 nan 8.310 nan 0.000 0.457 10 H N 1.542 120.588 119.070 -0.040 0.000 2.326 10 H HA 0.073 4.627 4.556 -0.003 0.000 0.301 10 H C 2.287 177.597 175.328 -0.030 0.000 1.081 10 H CA 1.594 57.627 56.048 -0.026 0.000 1.334 10 H CB -0.523 29.223 29.762 -0.026 0.000 1.385 10 H HN 0.358 nan 8.280 nan 0.000 0.504 11 A N 1.709 124.627 122.820 0.164 0.000 1.940 11 A HA -0.114 4.204 4.320 -0.002 0.000 0.219 11 A C 2.442 180.024 177.584 -0.003 0.000 1.176 11 A CA 1.721 53.812 52.037 0.089 0.000 0.631 11 A CB -0.866 18.164 19.000 0.049 0.000 0.814 11 A HN 0.626 nan 8.150 nan 0.000 0.446 12 I N -4.077 116.473 120.570 -0.034 0.000 3.810 12 I HA 0.154 4.323 4.170 -0.002 0.000 0.322 12 I C 1.302 177.377 176.117 -0.071 0.000 1.288 12 I CA 0.087 61.348 61.300 -0.064 0.000 1.143 12 I CB -0.097 37.839 38.000 -0.108 0.000 1.012 12 I HN 0.042 nan 8.210 nan 0.000 0.423 13 K N 1.778 122.137 120.400 -0.068 0.000 2.071 13 K HA -0.251 4.068 4.320 -0.002 0.000 0.217 13 K C 1.466 178.055 176.600 -0.017 0.000 1.054 13 K CA 2.475 58.729 56.287 -0.056 0.000 0.937 13 K CB -0.410 32.018 32.500 -0.119 0.000 0.719 13 K HN 0.432 nan 8.250 nan 0.000 0.454 14 D N 0.517 120.899 120.400 -0.030 0.000 2.228 14 D HA -0.175 4.464 4.640 -0.002 0.000 0.203 14 D C 1.710 178.056 176.300 0.077 0.000 0.988 14 D CA 0.936 54.946 54.000 0.017 0.000 0.864 14 D CB -0.071 40.711 40.800 -0.031 0.000 0.928 14 D HN 0.278 nan 8.370 nan 0.000 0.469 15 I N 0.655 121.211 120.570 -0.024 0.000 3.059 15 I HA -0.132 4.036 4.170 -0.002 0.000 0.270 15 I C 0.250 176.522 176.117 0.259 0.000 1.238 15 I CA -0.022 61.261 61.300 -0.028 0.000 1.478 15 I CB 0.265 38.067 38.000 -0.332 0.000 1.097 15 I HN -0.227 nan 8.210 nan 0.000 0.455 16 D N 0.697 121.208 120.400 0.185 0.000 2.531 16 D HA 0.121 4.760 4.640 -0.002 0.000 0.239 16 D C 1.126 177.534 176.300 0.179 0.000 1.144 16 D CA 1.540 55.657 54.000 0.195 0.000 0.869 16 D CB 0.527 41.395 40.800 0.113 0.000 1.160 16 D HN 0.457 nan 8.370 nan 0.000 0.484 17 G N 2.722 111.620 108.800 0.164 0.000 2.268 17 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.240 17 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.240 17 G C 0.207 175.123 174.900 0.026 0.000 1.010 17 G CA 0.192 45.323 45.100 0.051 0.000 0.618 17 G HN 0.541 nan 8.290 nan 0.000 0.516 18 Y N 0.693 121.036 120.300 0.073 0.000 2.620 18 Y HA 0.343 4.892 4.550 -0.002 0.000 0.330 18 Y C 1.541 177.480 175.900 0.064 0.000 1.186 18 Y CA 1.578 59.714 58.100 0.059 0.000 1.467 18 Y CB 0.744 39.235 38.460 0.051 0.000 1.262 18 Y HN 0.428 nan 8.280 nan 0.000 0.550 19 Q N 2.478 122.368 119.800 0.148 0.000 2.452 19 Q HA -0.238 4.101 4.340 -0.002 0.000 0.248 19 Q C 0.962 176.988 176.000 0.042 0.000 0.874 19 Q CA 1.499 57.359 55.803 0.095 0.000 1.208 19 Q CB -1.512 27.301 28.738 0.126 0.000 1.569 19 Q HN 1.298 nan 8.270 nan 0.000 0.579 20 G N -1.244 107.578 108.800 0.036 0.000 2.160 20 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.251 20 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.251 20 G C -0.005 174.902 174.900 0.011 0.000 1.008 20 G CA 0.153 45.264 45.100 0.018 0.000 0.724 20 G HN 0.440 nan 8.290 nan 0.000 0.514 21 I N 1.762 122.343 120.570 0.018 0.000 2.331 21 I HA 0.467 4.636 4.170 -0.002 0.000 0.292 21 I C 1.096 177.257 176.117 0.073 0.000 0.998 21 I CA -0.643 60.615 61.300 -0.070 0.000 1.267 21 I CB 1.029 38.846 38.000 -0.305 0.000 1.386 21 I HN 0.357 nan 8.210 nan 0.000 0.476 22 S N 5.985 121.717 115.700 0.053 0.000 2.707 22 S HA 0.501 4.970 4.470 -0.002 0.000 0.276 22 S C 1.127 175.852 174.600 0.207 0.000 1.179 22 S CA -0.791 57.486 58.200 0.128 0.000 0.992 22 S CB 1.525 64.779 63.200 0.089 0.000 1.030 22 S HN 0.544 nan 8.310 nan 0.000 0.554 23 L N 0.347 121.690 121.223 0.200 0.000 2.131 23 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 23 L C 2.274 179.261 176.870 0.196 0.000 1.092 23 L CA 0.952 55.922 54.840 0.216 0.000 0.759 23 L CB -0.705 41.438 42.059 0.140 0.000 0.903 23 L HN 0.695 nan 8.230 nan 0.000 0.435 24 L N -0.527 120.791 121.223 0.158 0.000 2.027 24 L HA -0.212 4.127 4.340 -0.002 0.000 0.206 24 L C 2.493 179.418 176.870 0.091 0.000 1.074 24 L CA 1.424 56.370 54.840 0.176 0.000 0.745 24 L CB -0.498 41.662 42.059 0.169 0.000 0.898 24 L HN 0.282 nan 8.230 nan 0.000 0.433 25 E N -0.699 119.521 120.200 0.032 0.000 2.077 25 E HA -0.249 4.099 4.350 -0.002 0.000 0.193 25 E C 2.068 178.569 176.600 -0.165 0.000 0.989 25 E CA 1.597 57.948 56.400 -0.080 0.000 0.800 25 E CB -0.177 29.490 29.700 -0.056 0.000 0.746 25 E HN 0.476 nan 8.360 nan 0.000 0.452 26 W N 0.663 121.924 121.300 -0.065 0.000 2.388 26 W HA -0.105 4.555 4.660 -0.000 0.000 0.294 26 W C 2.562 179.017 176.519 -0.106 0.000 1.212 26 W CA 0.795 58.068 57.345 -0.121 0.000 1.271 26 W CB -0.070 29.330 29.460 -0.100 0.000 1.126 26 W HN 0.084 nan 8.180 nan 0.000 0.535 27 A N -0.841 122.094 122.820 0.193 0.000 1.933 27 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 27 A C 1.884 179.445 177.584 -0.038 0.000 1.175 27 A CA 1.735 53.917 52.037 0.241 0.000 0.628 27 A CB -1.467 17.737 19.000 0.340 0.000 0.814 27 A HN 0.461 nan 8.150 nan 0.000 0.444 28 c N -1.270 116.951 118.600 -0.632 0.000 2.476 28 c HA -0.014 4.555 4.570 -0.002 0.000 0.278 28 c C 2.661 176.464 174.090 -0.479 0.000 1.274 28 c CA 1.244 56.632 56.329 -1.568 0.000 1.713 28 c CB -1.316 40.203 42.510 -1.652 0.000 2.039 28 c HN 0.396 nan 8.230 nan 0.000 0.484 29 V N 1.427 121.210 119.914 -0.217 0.000 2.287 29 V HA -0.208 3.910 4.120 -0.002 0.000 0.248 29 V C 2.478 178.608 176.094 0.060 0.000 1.053 29 V CA 2.347 64.628 62.300 -0.032 0.000 1.027 29 V CB -0.647 31.077 31.823 -0.164 0.000 0.646 29 V HN 0.608 nan 8.190 nan 0.000 0.447 30 L N -1.302 119.974 121.223 0.089 0.000 2.201 30 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 30 L C 2.315 179.132 176.870 -0.088 0.000 1.105 30 L CA 1.473 56.355 54.840 0.070 0.000 0.775 30 L CB -0.572 41.547 42.059 0.101 0.000 0.913 30 L HN 0.401 nan 8.230 nan 0.000 0.440 31 F N 0.624 120.355 119.950 -0.366 0.000 2.113 31 F HA -0.189 4.336 4.527 -0.002 0.000 0.297 31 F C 2.385 177.905 175.800 -0.466 0.000 1.103 31 F CA 1.690 59.199 58.000 -0.818 0.000 1.248 31 F CB -0.212 38.379 39.000 -0.681 0.000 0.999 31 F HN 0.070 nan 8.300 nan 0.000 0.475 32 H N -1.221 117.753 119.070 -0.159 0.000 2.502 32 H HA -0.008 4.547 4.556 -0.002 0.000 0.283 32 H C 2.049 177.296 175.328 -0.135 0.000 1.015 32 H CA 1.630 57.599 56.048 -0.131 0.000 1.298 32 H CB -0.200 29.582 29.762 0.032 0.000 1.411 32 H HN 0.221 nan 8.280 nan 0.000 0.556 33 T N -1.191 113.374 114.554 0.020 0.000 2.894 33 T HA -0.063 4.286 4.350 -0.002 0.000 0.258 33 T C 1.677 176.371 174.700 -0.010 0.000 1.043 33 T CA 1.417 63.568 62.100 0.085 0.000 1.141 33 T CB 0.033 69.053 68.868 0.253 0.000 0.873 33 T HN 0.443 nan 8.240 nan 0.000 0.449 34 S N -0.786 114.850 115.700 -0.107 0.000 2.893 34 S HA 0.450 4.919 4.470 -0.002 0.000 0.258 34 S C 1.462 175.925 174.600 -0.228 0.000 1.034 34 S CA 0.438 58.570 58.200 -0.113 0.000 1.167 34 S CB 0.280 63.470 63.200 -0.016 0.000 1.137 34 S HN 0.617 nan 8.310 nan 0.000 0.650 35 G N 1.367 109.860 108.800 -0.510 0.000 2.233 35 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.270 35 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.270 35 G C 0.354 175.064 174.900 -0.316 0.000 1.011 35 G CA 0.398 45.090 45.100 -0.680 0.000 0.762 35 G HN 0.940 nan 8.290 nan 0.000 0.511 36 Y N -2.295 117.942 120.300 -0.106 0.000 4.490 36 Y HA -0.172 4.377 4.550 -0.002 0.000 0.233 36 Y C 0.820 176.700 175.900 -0.033 0.000 1.101 36 Y CA 0.321 58.396 58.100 -0.042 0.000 2.010 36 Y CB -2.233 36.246 38.460 0.033 0.000 1.622 36 Y HN 0.533 nan 8.280 nan 0.000 0.675 37 D N 0.901 121.345 120.400 0.073 0.000 2.365 37 D HA 0.242 4.881 4.640 -0.002 0.000 0.237 37 D C 1.295 177.629 176.300 0.057 0.000 1.190 37 D CA 0.692 54.723 54.000 0.052 0.000 0.867 37 D CB 0.870 41.677 40.800 0.012 0.000 1.050 37 D HN 0.334 nan 8.370 nan 0.000 0.491 38 T N 0.756 115.349 114.554 0.064 0.000 3.098 38 T HA -0.137 4.211 4.350 -0.002 0.000 0.266 38 T C 1.059 175.810 174.700 0.085 0.000 1.145 38 T CA 0.967 63.110 62.100 0.073 0.000 1.092 38 T CB -0.024 68.883 68.868 0.064 0.000 0.908 38 T HN 0.439 nan 8.240 nan 0.000 0.526 39 Q N 0.463 120.306 119.800 0.071 0.000 2.172 39 Q HA 0.506 4.844 4.340 -0.002 0.000 0.217 39 Q C 0.433 176.472 176.000 0.065 0.000 0.832 39 Q CA -0.429 55.421 55.803 0.077 0.000 1.010 39 Q CB 0.714 29.488 28.738 0.060 0.000 1.133 39 Q HN 0.649 nan 8.270 nan 0.000 0.489 40 A N 1.082 123.934 122.820 0.054 0.000 2.548 40 A HA 0.263 4.582 4.320 -0.002 0.000 0.247 40 A C -0.071 177.506 177.584 -0.011 0.000 1.067 40 A CA 0.258 52.306 52.037 0.018 0.000 0.757 40 A CB 0.323 19.332 19.000 0.015 0.000 0.996 40 A HN 0.124 nan 8.150 nan 0.000 0.504 41 V N 4.342 124.218 119.914 -0.064 0.000 2.482 41 V HA 0.433 4.551 4.120 -0.002 0.000 0.295 41 V C -0.582 175.418 176.094 -0.157 0.000 1.026 41 V CA -0.395 61.794 62.300 -0.184 0.000 0.856 41 V CB 1.587 33.316 31.823 -0.157 0.000 1.001 41 V HN 0.670 nan 8.190 nan 0.000 0.424 42 V N 4.644 124.447 119.914 -0.185 0.000 2.577 42 V HA 0.492 4.611 4.120 -0.002 0.000 0.303 42 V C -0.217 175.813 176.094 -0.108 0.000 1.042 42 V CA -0.935 61.299 62.300 -0.111 0.000 0.872 42 V CB 2.169 33.951 31.823 -0.068 0.000 0.998 42 V HN 0.803 nan 8.190 nan 0.000 0.423 43 N N 2.998 121.655 118.700 -0.071 0.000 2.530 43 N HA 0.231 4.970 4.740 -0.002 0.000 0.277 43 N C 0.221 175.718 175.510 -0.023 0.000 1.168 43 N CA -0.188 52.838 53.050 -0.039 0.000 0.979 43 N CB 2.138 40.613 38.487 -0.021 0.000 1.141 43 N HN 0.794 nan 8.380 nan 0.000 0.459 44 D N 0.528 120.926 120.400 -0.005 0.000 2.818 44 D HA 0.145 4.783 4.640 -0.002 0.000 0.250 44 D C -0.635 175.669 176.300 0.007 0.000 1.496 44 D CA 0.487 54.483 54.000 -0.005 0.000 1.192 44 D CB 0.647 41.443 40.800 -0.006 0.000 0.963 44 D HN 0.389 nan 8.370 nan 0.000 0.259 45 N N -0.694 118.019 118.700 0.021 0.000 2.685 45 N HA 0.331 5.070 4.740 -0.002 0.000 0.252 45 N C 0.235 175.779 175.510 0.057 0.000 1.261 45 N CA 0.295 53.362 53.050 0.028 0.000 0.768 45 N CB 1.556 40.054 38.487 0.019 0.000 1.304 45 N HN 0.521 nan 8.380 nan 0.000 0.536 46 G N 0.865 109.709 108.800 0.072 0.000 2.253 46 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.251 46 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.251 46 G C 0.221 175.276 174.900 0.259 0.000 0.998 46 G CA 0.733 45.907 45.100 0.124 0.000 0.621 46 G HN 0.812 nan 8.290 nan 0.000 0.524 47 S N -0.962 114.853 115.700 0.192 0.000 2.677 47 S HA 0.863 5.331 4.470 -0.002 0.000 0.304 47 S C -0.568 174.117 174.600 0.142 0.000 1.108 47 S CA 0.331 58.670 58.200 0.232 0.000 0.944 47 S CB 2.735 65.936 63.200 0.001 0.000 1.127 47 S HN 0.703 nan 8.310 nan 0.000 0.511 48 T N 1.471 116.123 114.554 0.164 0.000 2.886 48 T HA 0.497 4.845 4.350 -0.002 0.000 0.292 48 T C -1.290 173.407 174.700 -0.005 0.000 1.012 48 T CA -0.654 61.462 62.100 0.026 0.000 0.982 48 T CB 1.466 70.342 68.868 0.013 0.000 1.018 48 T HN 0.715 nan 8.240 nan 0.000 0.451 49 E N 1.599 121.709 120.200 -0.151 0.000 2.183 49 E HA 0.474 4.823 4.350 -0.002 0.000 0.271 49 E C -1.322 175.148 176.600 -0.217 0.000 0.919 49 E CA -0.764 55.625 56.400 -0.018 0.000 0.781 49 E CB 1.722 31.454 29.700 0.053 0.000 1.140 49 E HN 0.526 nan 8.360 nan 0.000 0.402 50 Y N 0.715 121.099 120.300 0.141 0.000 2.393 50 Y HA 0.498 5.048 4.550 0.000 0.000 0.341 50 Y C 0.936 176.927 175.900 0.153 0.000 0.988 50 Y CA -0.023 58.155 58.100 0.129 0.000 1.078 50 Y CB 2.065 40.595 38.460 0.116 0.000 1.203 50 Y HN 0.828 nan 8.280 nan 0.000 0.453 51 G N 1.435 110.390 108.800 0.259 0.000 2.697 51 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.240 51 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.240 51 G C 0.516 175.524 174.900 0.180 0.000 1.346 51 G CA 0.067 45.293 45.100 0.211 0.000 0.887 51 G HN 0.824 nan 8.290 nan 0.000 0.569 52 L N -0.939 120.372 121.223 0.146 0.000 2.021 52 L HA 0.042 4.381 4.340 -0.002 0.000 0.215 52 L C 2.516 179.379 176.870 -0.011 0.000 1.074 52 L CA 3.079 57.930 54.840 0.017 0.000 0.760 52 L CB -0.575 41.422 42.059 -0.103 0.000 0.889 52 L HN 0.534 nan 8.230 nan 0.000 0.433 53 F N -1.110 118.958 119.950 0.195 0.000 2.776 53 F HA 0.134 4.660 4.527 -0.001 0.000 0.300 53 F C 0.907 177.020 175.800 0.522 0.000 1.116 53 F CA -0.143 58.085 58.000 0.380 0.000 1.375 53 F CB -0.022 39.165 39.000 0.312 0.000 1.109 53 F HN 0.048 nan 8.300 nan 0.000 0.585 54 Q N 1.094 121.171 119.800 0.462 0.000 2.453 54 Q HA -0.203 4.135 4.340 -0.002 0.000 0.330 54 Q C -0.288 175.947 176.000 0.391 0.000 1.417 54 Q CA 0.571 56.579 55.803 0.341 0.000 0.902 54 Q CB -1.915 26.976 28.738 0.254 0.000 1.154 54 Q HN 0.456 nan 8.270 nan 0.000 0.395 55 I N 0.430 121.224 120.570 0.373 0.000 2.496 55 I HA 0.066 4.234 4.170 -0.002 0.000 0.285 55 I C 1.135 177.472 176.117 0.368 0.000 1.080 55 I CA 0.099 61.556 61.300 0.261 0.000 1.404 55 I CB 1.159 39.253 38.000 0.157 0.000 1.403 55 I HN 0.131 nan 8.210 nan 0.000 0.539 56 S N 3.780 119.734 115.700 0.423 0.000 2.545 56 S HA 0.067 4.535 4.470 -0.002 0.000 0.275 56 S C 0.831 175.633 174.600 0.337 0.000 1.299 56 S CA -0.817 57.626 58.200 0.405 0.000 1.048 56 S CB 0.729 64.184 63.200 0.425 0.000 0.938 56 S HN 0.698 nan 8.310 nan 0.000 0.496 57 D N 3.842 124.397 120.400 0.259 0.000 2.349 57 D HA -0.050 4.589 4.640 -0.002 0.000 0.224 57 D C 1.502 177.664 176.300 -0.231 0.000 1.029 57 D CA 0.220 54.308 54.000 0.146 0.000 0.879 57 D CB -0.152 40.849 40.800 0.335 0.000 0.906 57 D HN 0.591 nan 8.370 nan 0.000 0.528 58 R N -0.709 119.479 120.500 -0.520 0.000 2.073 58 R HA -0.045 4.294 4.340 -0.002 0.000 0.229 58 R C 0.700 176.335 176.300 -1.109 0.000 1.120 58 R CA 1.251 56.585 56.100 -1.276 0.000 0.967 58 R CB -0.019 29.523 30.300 -1.264 0.000 0.862 58 R HN 0.196 nan 8.270 nan 0.000 0.436 59 F N -3.472 116.249 119.950 -0.382 0.000 2.784 59 F HA 0.223 4.748 4.527 -0.004 0.000 0.316 59 F C 1.087 176.476 175.800 -0.684 0.000 1.026 59 F CA -0.700 56.932 58.000 -0.613 0.000 1.188 59 F CB -0.208 38.218 39.000 -0.957 0.000 0.999 59 F HN -0.045 nan 8.300 nan 0.000 0.605 60 W N 0.487 121.837 121.300 0.084 0.000 2.526 60 W HA 0.219 4.877 4.660 -0.005 0.000 0.294 60 W C 0.940 177.449 176.519 -0.016 0.000 1.181 60 W CA 0.350 57.701 57.345 0.010 0.000 1.373 60 W CB -0.438 28.994 29.460 -0.048 0.000 1.112 60 W HN -0.024 nan 8.180 nan 0.000 0.545 61 c N -0.063 118.640 118.600 0.171 0.000 2.848 61 c HA 0.791 5.360 4.570 -0.002 0.000 0.317 61 c C -0.341 173.759 174.090 0.018 0.000 1.260 61 c CA -1.672 54.695 56.329 0.064 0.000 1.656 61 c CB 1.254 43.778 42.510 0.023 0.000 2.174 61 c HN 0.074 nan 8.230 nan 0.000 0.479 62 K N 1.706 122.099 120.400 -0.012 0.000 2.234 62 K HA 0.607 4.926 4.320 -0.002 0.000 0.277 62 K C 0.270 176.851 176.600 -0.031 0.000 1.038 62 K CA 0.239 56.527 56.287 0.000 0.000 0.888 62 K CB 0.801 33.299 32.500 -0.002 0.000 1.091 62 K HN 1.104 nan 8.250 nan 0.000 0.467 63 S N 1.638 117.354 115.700 0.026 0.000 2.776 63 S HA 0.277 4.746 4.470 -0.002 0.000 0.306 63 S C 0.893 175.513 174.600 0.034 0.000 1.114 63 S CA -0.275 57.929 58.200 0.007 0.000 0.973 63 S CB 1.169 64.439 63.200 0.118 0.000 1.250 63 S HN 0.498 nan 8.310 nan 0.000 0.549 64 S N -0.404 115.315 115.700 0.031 0.000 2.428 64 S HA 0.009 4.478 4.470 -0.002 0.000 0.230 64 S C 1.263 175.850 174.600 -0.022 0.000 1.014 64 S CA 1.071 59.275 58.200 0.007 0.000 0.957 64 S CB -0.731 62.475 63.200 0.010 0.000 0.784 64 S HN 0.691 nan 8.310 nan 0.000 0.499 65 E N -0.175 120.012 120.200 -0.021 0.000 2.371 65 E HA 0.223 4.572 4.350 -0.002 0.000 0.194 65 E C -0.540 175.816 176.600 -0.407 0.000 1.012 65 E CA 0.366 56.651 56.400 -0.191 0.000 0.860 65 E CB 0.063 29.640 29.700 -0.205 0.000 0.811 65 E HN 0.447 nan 8.360 nan 0.000 0.502 66 F N 0.180 120.122 119.950 -0.014 0.000 2.359 66 F HA 0.296 4.821 4.527 -0.003 0.000 0.370 66 F C -1.764 174.014 175.800 -0.037 0.000 1.077 66 F CA -2.547 55.431 58.000 -0.036 0.000 1.136 66 F CB 1.710 40.674 39.000 -0.061 0.000 1.387 66 F HN -0.065 nan 8.300 nan 0.000 0.468 67 P HA -0.194 nan 4.420 nan 0.000 0.217 67 P C 1.224 178.569 177.300 0.075 0.000 1.150 67 P CA 1.218 64.344 63.100 0.043 0.000 0.832 67 P CB 0.230 31.929 31.700 -0.002 0.000 0.787 68 E N -0.435 119.842 120.200 0.129 0.000 2.437 68 E HA 0.041 4.390 4.350 -0.002 0.000 0.189 68 E C 0.200 176.846 176.600 0.078 0.000 1.054 68 E CA -0.011 56.451 56.400 0.103 0.000 0.874 68 E CB -0.401 29.362 29.700 0.105 0.000 1.011 68 E HN -0.011 nan 8.360 nan 0.000 0.474 69 S N 0.831 116.584 115.700 0.088 0.000 2.549 69 S HA 0.045 4.514 4.470 -0.002 0.000 0.279 69 S C 0.629 175.216 174.600 -0.022 0.000 1.321 69 S CA -0.334 57.844 58.200 -0.035 0.000 1.054 69 S CB 0.978 64.159 63.200 -0.032 0.000 0.899 69 S HN 0.087 nan 8.310 nan 0.000 0.497 70 E N 3.010 123.185 120.200 -0.041 0.000 2.347 70 E HA -0.037 4.311 4.350 -0.002 0.000 0.196 70 E C 0.741 177.302 176.600 -0.065 0.000 1.008 70 E CA 0.420 56.787 56.400 -0.054 0.000 0.852 70 E CB -0.435 29.208 29.700 -0.094 0.000 0.783 70 E HN 0.865 nan 8.360 nan 0.000 0.505 71 N N 0.311 118.973 118.700 -0.064 0.000 2.714 71 N HA -0.261 4.478 4.740 -0.002 0.000 0.252 71 N C 0.382 175.874 175.510 -0.030 0.000 1.014 71 N CA -0.055 52.977 53.050 -0.029 0.000 0.735 71 N CB -0.789 37.692 38.487 -0.011 0.000 0.924 71 N HN 0.208 nan 8.380 nan 0.000 0.540 72 I N -0.624 119.896 120.570 -0.084 0.000 2.248 72 I HA -0.369 3.800 4.170 -0.002 0.000 0.248 72 I C 2.139 178.291 176.117 0.057 0.000 1.107 72 I CA 1.401 62.666 61.300 -0.059 0.000 1.373 72 I CB -0.334 37.538 38.000 -0.214 0.000 1.055 72 I HN 0.547 nan 8.210 nan 0.000 0.418 73 c N 1.013 119.684 118.600 0.119 0.000 2.522 73 c HA 0.199 4.768 4.570 -0.002 0.000 0.271 73 c C 1.774 175.884 174.090 0.033 0.000 1.425 73 c CA 0.383 56.766 56.329 0.090 0.000 1.751 73 c CB -1.610 40.962 42.510 0.104 0.000 1.775 73 c HN 0.782 nan 8.230 nan 0.000 0.557 74 G N 1.314 110.126 108.800 0.021 0.000 2.338 74 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.296 74 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.296 74 G C -0.361 174.538 174.900 -0.001 0.000 1.040 74 G CA 0.642 45.744 45.100 0.004 0.000 1.004 74 G HN 0.638 nan 8.290 nan 0.000 0.509 75 I N -0.878 119.692 120.570 -0.000 0.000 2.918 75 I HA 0.583 4.752 4.170 -0.002 0.000 0.301 75 I C 0.190 176.291 176.117 -0.027 0.000 1.312 75 I CA -0.855 60.438 61.300 -0.012 0.000 1.007 75 I CB 2.017 40.011 38.000 -0.011 0.000 1.281 75 I HN 0.221 nan 8.210 nan 0.000 0.440 76 S N 3.731 119.406 115.700 -0.041 0.000 2.548 76 S HA 0.122 4.590 4.470 -0.002 0.000 0.277 76 S C 1.080 175.605 174.600 -0.125 0.000 1.315 76 S CA -0.516 57.641 58.200 -0.072 0.000 1.050 76 S CB 0.876 64.040 63.200 -0.059 0.000 0.918 76 S HN 0.786 nan 8.310 nan 0.000 0.497 77 c N 3.387 121.844 118.600 -0.239 0.000 2.410 77 c HA -0.049 4.520 4.570 -0.002 0.000 0.281 77 c C 2.074 175.938 174.090 -0.376 0.000 1.318 77 c CA 0.345 56.396 56.329 -0.463 0.000 1.776 77 c CB -1.249 40.585 42.510 -1.127 0.000 1.942 77 c HN 0.835 nan 8.230 nan 0.000 0.508 78 D N 0.747 121.008 120.400 -0.233 0.000 2.264 78 D HA -0.080 4.558 4.640 -0.002 0.000 0.208 78 D C 2.000 178.282 176.300 -0.029 0.000 0.966 78 D CA 0.869 54.816 54.000 -0.090 0.000 0.864 78 D CB -0.328 40.446 40.800 -0.045 0.000 0.933 78 D HN 0.447 nan 8.370 nan 0.000 0.499 79 K N 0.321 120.696 120.400 -0.041 0.000 2.486 79 K HA 0.072 4.391 4.320 -0.002 0.000 0.194 79 K C 1.638 178.249 176.600 0.019 0.000 1.033 79 K CA 0.078 56.360 56.287 -0.008 0.000 1.004 79 K CB 0.174 32.664 32.500 -0.017 0.000 0.798 79 K HN 0.290 nan 8.250 nan 0.000 0.495 80 L N 0.213 121.454 121.223 0.030 0.000 2.628 80 L HA 0.162 4.501 4.340 -0.002 0.000 0.229 80 L C 1.231 178.186 176.870 0.141 0.000 1.137 80 L CA 0.094 54.993 54.840 0.097 0.000 0.909 80 L CB 0.101 42.239 42.059 0.132 0.000 1.137 80 L HN -0.035 nan 8.230 nan 0.000 0.470 81 L N -0.335 120.955 121.223 0.112 0.000 2.808 81 L HA 0.163 4.501 4.340 -0.002 0.000 0.246 81 L C 0.165 177.086 176.870 0.086 0.000 1.153 81 L CA -0.310 54.606 54.840 0.127 0.000 0.956 81 L CB 0.016 42.166 42.059 0.151 0.000 1.270 81 L HN 0.264 nan 8.230 nan 0.000 0.528 82 D N -2.740 117.701 120.400 0.068 0.000 2.595 82 D HA 0.135 4.774 4.640 -0.002 0.000 0.268 82 D C 0.095 176.425 176.300 0.050 0.000 1.181 82 D CA -0.536 53.495 54.000 0.051 0.000 1.085 82 D CB 0.526 41.348 40.800 0.037 0.000 1.186 82 D HN -0.257 nan 8.370 nan 0.000 0.621 83 D N -1.684 118.739 120.400 0.038 0.000 2.349 83 D HA 0.109 4.748 4.640 -0.002 0.000 0.214 83 D C -0.471 175.848 176.300 0.031 0.000 1.063 83 D CA 0.129 54.149 54.000 0.034 0.000 0.847 83 D CB 0.103 40.918 40.800 0.025 0.000 0.933 83 D HN 0.214 nan 8.370 nan 0.000 0.513 84 E N 0.688 120.907 120.200 0.030 0.000 1.993 84 E HA 0.129 4.478 4.350 -0.002 0.000 0.271 84 E C 0.439 177.057 176.600 0.030 0.000 1.008 84 E CA -0.215 56.199 56.400 0.025 0.000 0.814 84 E CB 0.514 30.224 29.700 0.017 0.000 1.098 84 E HN -0.091 nan 8.360 nan 0.000 0.407 85 L N 2.999 124.244 121.223 0.036 0.000 2.610 85 L HA -0.012 4.327 4.340 -0.002 0.000 0.232 85 L C 0.982 177.861 176.870 0.015 0.000 1.149 85 L CA 0.871 55.742 54.840 0.052 0.000 0.872 85 L CB -0.459 41.643 42.059 0.072 0.000 0.992 85 L HN 0.494 nan 8.230 nan 0.000 0.447 86 D N 0.484 120.879 120.400 -0.008 0.000 2.144 86 D HA -0.200 4.439 4.640 -0.002 0.000 0.199 86 D C 1.432 177.692 176.300 -0.067 0.000 0.984 86 D CA 1.567 55.542 54.000 -0.042 0.000 0.834 86 D CB 0.125 40.906 40.800 -0.032 0.000 0.955 86 D HN 0.488 nan 8.370 nan 0.000 0.465 87 D N 1.040 121.413 120.400 -0.046 0.000 2.149 87 D HA -0.148 4.491 4.640 -0.002 0.000 0.201 87 D C 1.323 177.568 176.300 -0.091 0.000 0.972 87 D CA 0.805 54.769 54.000 -0.059 0.000 0.835 87 D CB -0.703 40.078 40.800 -0.032 0.000 0.966 87 D HN 0.050 nan 8.370 nan 0.000 0.476 88 D N 0.639 121.003 120.400 -0.061 0.000 2.123 88 D HA -0.112 4.527 4.640 -0.002 0.000 0.196 88 D C 2.147 178.214 176.300 -0.389 0.000 0.992 88 D CA 0.895 54.840 54.000 -0.092 0.000 0.833 88 D CB -0.280 40.602 40.800 0.137 0.000 0.954 88 D HN 0.289 nan 8.370 nan 0.000 0.455 89 I N 0.813 121.174 120.570 -0.348 0.000 2.179 89 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 89 I C 2.387 178.224 176.117 -0.467 0.000 1.088 89 I CA 1.070 62.057 61.300 -0.523 0.000 1.357 89 I CB -0.253 37.572 38.000 -0.291 0.000 1.051 89 I HN -0.016 nan 8.210 nan 0.000 0.409 90 A N -0.531 122.109 122.820 -0.300 0.000 1.972 90 A HA -0.276 4.042 4.320 -0.002 0.000 0.219 90 A C 2.491 179.930 177.584 -0.243 0.000 1.169 90 A CA 1.854 53.742 52.037 -0.248 0.000 0.635 90 A CB -1.228 17.680 19.000 -0.153 0.000 0.810 90 A HN 0.624 nan 8.150 nan 0.000 0.446 91 c N -0.959 117.493 118.600 -0.247 0.000 2.457 91 c HA 0.224 4.792 4.570 -0.002 0.000 0.278 91 c C 3.150 177.049 174.090 -0.319 0.000 1.309 91 c CA 0.925 57.131 56.329 -0.205 0.000 1.735 91 c CB -1.258 41.166 42.510 -0.143 0.000 1.992 91 c HN 0.675 nan 8.230 nan 0.000 0.493 92 A N 0.493 123.017 122.820 -0.494 0.000 1.933 92 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 92 A C 2.221 179.628 177.584 -0.296 0.000 1.175 92 A CA 1.803 53.553 52.037 -0.478 0.000 0.628 92 A CB -0.578 17.689 19.000 -1.221 0.000 0.814 92 A HN 0.754 nan 8.150 nan 0.000 0.444 93 K N -0.214 119.964 120.400 -0.370 0.000 2.057 93 K HA -0.134 4.185 4.320 -0.002 0.000 0.207 93 K C 2.061 178.571 176.600 -0.150 0.000 1.049 93 K CA 1.556 57.669 56.287 -0.291 0.000 0.931 93 K CB -0.174 32.072 32.500 -0.423 0.000 0.714 93 K HN 0.420 nan 8.250 nan 0.000 0.440 94 K N 0.731 121.046 120.400 -0.141 0.000 2.097 94 K HA -0.090 4.228 4.320 -0.002 0.000 0.206 94 K C 2.127 178.685 176.600 -0.070 0.000 1.049 94 K CA 1.148 57.414 56.287 -0.034 0.000 0.933 94 K CB -0.134 32.396 32.500 0.051 0.000 0.717 94 K HN 0.124 nan 8.250 nan 0.000 0.442 95 I N 1.179 121.537 120.570 -0.353 0.000 2.226 95 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 95 I C 2.220 178.226 176.117 -0.184 0.000 1.100 95 I CA 1.162 62.045 61.300 -0.694 0.000 1.374 95 I CB -0.241 37.050 38.000 -1.181 0.000 1.057 95 I HN 0.117 nan 8.210 nan 0.000 0.413 96 L N 0.458 121.693 121.223 0.020 0.000 2.079 96 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 96 L C 2.753 179.677 176.870 0.091 0.000 1.081 96 L CA 1.416 56.340 54.840 0.141 0.000 0.752 96 L CB -0.616 41.547 42.059 0.173 0.000 0.896 96 L HN 0.262 nan 8.230 nan 0.000 0.433 97 A N -0.408 122.451 122.820 0.064 0.000 1.968 97 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 97 A C 2.114 179.746 177.584 0.079 0.000 1.169 97 A CA 1.175 53.258 52.037 0.076 0.000 0.638 97 A CB -0.313 18.729 19.000 0.069 0.000 0.812 97 A HN 0.373 nan 8.150 nan 0.000 0.446 98 I N -1.591 119.039 120.570 0.100 0.000 2.512 98 I HA 0.012 4.181 4.170 -0.002 0.000 0.247 98 I C 2.305 178.497 176.117 0.124 0.000 1.094 98 I CA 1.400 62.778 61.300 0.131 0.000 1.427 98 I CB 0.047 38.193 38.000 0.242 0.000 1.149 98 I HN 0.208 nan 8.210 nan 0.000 0.438 99 K N 1.104 121.583 120.400 0.132 0.000 2.214 99 K HA 0.309 4.627 4.320 -0.002 0.000 0.201 99 K C 0.603 177.257 176.600 0.090 0.000 1.049 99 K CA 1.134 57.490 56.287 0.116 0.000 0.978 99 K CB 0.191 32.781 32.500 0.150 0.000 0.842 99 K HN 0.354 nan 8.250 nan 0.000 0.474 100 G N -0.010 108.845 108.800 0.092 0.000 2.525 100 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.685 100 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.685 100 G C 0.241 175.252 174.900 0.186 0.000 1.290 100 G CA -0.328 44.840 45.100 0.113 0.000 0.915 100 G HN 0.227 nan 8.290 nan 0.000 0.548 101 I N 0.218 120.858 120.570 0.117 0.000 2.530 101 I HA -0.023 4.145 4.170 -0.002 0.000 0.257 101 I C 1.855 178.089 176.117 0.196 0.000 1.179 101 I CA 2.232 63.584 61.300 0.087 0.000 1.440 101 I CB -0.116 37.604 38.000 -0.467 0.000 1.087 101 I HN 0.472 nan 8.210 nan 0.000 0.440 102 D N -1.006 119.478 120.400 0.141 0.000 2.378 102 D HA -0.189 4.450 4.640 -0.002 0.000 0.227 102 D C 1.716 178.062 176.300 0.076 0.000 1.012 102 D CA 0.517 54.598 54.000 0.134 0.000 0.905 102 D CB -0.268 40.591 40.800 0.099 0.000 0.895 102 D HN 0.528 nan 8.370 nan 0.000 0.532 103 Y N 0.288 120.539 120.300 -0.081 0.000 2.224 103 Y HA -0.148 4.402 4.550 -0.000 0.000 0.289 103 Y C 0.547 176.209 175.900 -0.396 0.000 1.146 103 Y CA 0.893 58.780 58.100 -0.354 0.000 1.182 103 Y CB 0.020 37.991 38.460 -0.816 0.000 0.983 103 Y HN -0.066 nan 8.280 nan 0.000 0.524 104 W N 3.401 124.743 121.300 0.072 0.000 2.422 104 W HA 0.164 4.822 4.660 -0.004 0.000 0.349 104 W C 0.822 177.335 176.519 -0.009 0.000 1.062 104 W CA -0.631 56.729 57.345 0.025 0.000 1.497 104 W CB 0.532 30.064 29.460 0.121 0.000 1.407 104 W HN 0.216 nan 8.180 nan 0.000 0.393 105 K N 2.077 122.492 120.400 0.025 0.000 2.281 105 K HA -0.162 4.157 4.320 -0.002 0.000 0.203 105 K C 2.028 178.661 176.600 0.056 0.000 1.046 105 K CA 1.378 57.676 56.287 0.018 0.000 0.938 105 K CB 0.136 32.607 32.500 -0.048 0.000 0.737 105 K HN 0.376 nan 8.250 nan 0.000 0.458 106 A N 0.533 123.413 122.820 0.100 0.000 2.014 106 A HA -0.155 4.163 4.320 -0.002 0.000 0.218 106 A C 1.903 179.495 177.584 0.014 0.000 1.163 106 A CA 0.724 52.781 52.037 0.033 0.000 0.652 106 A CB -0.512 18.536 19.000 0.080 0.000 0.808 106 A HN 0.380 nan 8.150 nan 0.000 0.449 107 Y N 0.841 121.121 120.300 -0.033 0.000 2.053 107 Y HA -0.276 4.273 4.550 -0.001 0.000 0.277 107 Y C 2.356 178.201 175.900 -0.092 0.000 1.159 107 Y CA 2.493 60.536 58.100 -0.094 0.000 1.125 107 Y CB -0.299 38.111 38.460 -0.084 0.000 0.969 107 Y HN 0.284 nan 8.280 nan 0.000 0.492 108 K N -0.140 120.203 120.400 -0.095 0.000 2.002 108 K HA -0.135 4.183 4.320 -0.002 0.000 0.209 108 K C -0.588 175.889 176.600 -0.205 0.000 1.048 108 K CA 1.631 57.790 56.287 -0.213 0.000 0.930 108 K CB -1.122 31.354 32.500 -0.041 0.000 0.714 108 K HN 0.322 nan 8.250 nan 0.000 0.438 109 P HA -0.100 nan 4.420 nan 0.000 0.220 109 P C 1.012 178.217 177.300 -0.160 0.000 1.152 109 P CA 1.238 64.263 63.100 -0.126 0.000 0.812 109 P CB 0.167 31.813 31.700 -0.090 0.000 0.792 110 M N -1.645 117.818 119.600 -0.228 0.000 2.421 110 M HA 0.127 4.606 4.480 -0.002 0.000 0.258 110 M C 1.013 177.199 176.300 -0.190 0.000 1.122 110 M CA 0.428 55.560 55.300 -0.279 0.000 1.078 110 M CB -0.818 31.369 32.600 -0.688 0.000 1.380 110 M HN -0.043 nan 8.290 nan 0.000 0.499 111 c N -0.028 118.414 118.600 -0.263 0.000 2.859 111 c HA 0.339 4.908 4.570 -0.002 0.000 0.256 111 c C 1.827 175.701 174.090 -0.359 0.000 1.660 111 c CA -0.321 55.849 56.329 -0.265 0.000 1.755 111 c CB -0.980 41.364 42.510 -0.277 0.000 3.127 111 c HN 0.372 nan 8.230 nan 0.000 0.494 112 S N 1.539 117.056 115.700 -0.304 0.000 2.575 112 S HA 0.064 4.532 4.470 -0.002 0.000 0.215 112 S C 0.609 175.138 174.600 -0.118 0.000 0.966 112 S CA 0.259 58.297 58.200 -0.270 0.000 0.911 112 S CB 0.017 63.074 63.200 -0.239 0.000 0.780 112 S HN 0.932 nan 8.310 nan 0.000 0.514 113 E N -0.318 119.851 120.200 -0.052 0.000 2.449 113 E HA 0.454 4.802 4.350 -0.002 0.000 0.278 113 E C -1.374 175.268 176.600 0.070 0.000 1.059 113 E CA -1.198 55.205 56.400 0.004 0.000 0.854 113 E CB 0.433 30.131 29.700 -0.003 0.000 1.465 113 E HN -0.159 nan 8.360 nan 0.000 0.462 114 K N 0.895 121.336 120.400 0.069 0.000 3.451 114 K HA -0.192 4.126 4.320 -0.002 0.000 0.273 114 K C 0.496 177.213 176.600 0.195 0.000 0.944 114 K CA 0.587 56.929 56.287 0.091 0.000 0.734 114 K CB -1.526 31.017 32.500 0.072 0.000 1.437 114 K HN 0.529 nan 8.250 nan 0.000 0.454 115 L N -0.255 121.083 121.223 0.193 0.000 2.307 115 L HA -0.083 4.255 4.340 -0.002 0.000 0.211 115 L C 2.372 179.394 176.870 0.253 0.000 1.099 115 L CA 0.629 55.655 54.840 0.310 0.000 0.816 115 L CB -0.153 42.014 42.059 0.180 0.000 0.952 115 L HN 0.288 nan 8.230 nan 0.000 0.455 116 E N 1.339 121.610 120.200 0.119 0.000 2.160 116 E HA -0.279 4.069 4.350 -0.002 0.000 0.195 116 E C 2.123 178.733 176.600 0.017 0.000 0.991 116 E CA 1.479 57.920 56.400 0.068 0.000 0.810 116 E CB -0.106 29.612 29.700 0.029 0.000 0.742 116 E HN 0.597 nan 8.360 nan 0.000 0.466 117 Q N -1.223 118.530 119.800 -0.078 0.000 2.439 117 Q HA -0.155 4.184 4.340 -0.002 0.000 0.211 117 Q C 1.094 176.883 176.000 -0.352 0.000 0.978 117 Q CA 1.226 56.872 55.803 -0.263 0.000 0.897 117 Q CB -0.553 27.931 28.738 -0.423 0.000 0.956 117 Q HN 0.416 nan 8.270 nan 0.000 0.483 118 W N 1.528 122.837 121.300 0.015 0.000 3.290 118 W HA 0.263 4.922 4.660 -0.002 0.000 0.287 118 W C 0.709 177.255 176.519 0.046 0.000 1.288 118 W CA -0.867 56.502 57.345 0.039 0.000 1.725 118 W CB 0.526 30.028 29.460 0.070 0.000 1.103 118 W HN -0.002 nan 8.180 nan 0.000 0.670 119 R N 1.226 121.834 120.500 0.179 0.000 2.590 119 R HA 0.163 4.502 4.340 -0.002 0.000 0.274 119 R C 0.316 176.670 176.300 0.091 0.000 1.061 119 R CA -0.440 55.736 56.100 0.127 0.000 1.081 119 R CB 0.457 30.805 30.300 0.079 0.000 0.984 119 R HN 0.063 nan 8.270 nan 0.000 0.448 120 c N 4.936 123.587 118.600 0.084 0.000 2.634 120 c HA 0.078 4.646 4.570 -0.002 0.000 0.418 120 c C 1.540 175.649 174.090 0.033 0.000 1.373 120 c CA -0.574 55.789 56.329 0.056 0.000 1.756 120 c CB 0.017 42.557 42.510 0.050 0.000 2.589 120 c HN 0.927 nan 8.230 nan 0.000 0.602 121 E N 2.325 122.535 120.200 0.018 0.000 2.031 121 E HA -0.051 4.298 4.350 -0.002 0.000 0.193 121 E C 0.904 177.508 176.600 0.006 0.000 0.994 121 E CA 1.093 57.495 56.400 0.004 0.000 0.800 121 E CB -0.301 29.395 29.700 -0.008 0.000 0.752 121 E HN 0.631 nan 8.360 nan 0.000 0.447 122 K N 2.156 122.560 120.400 0.007 0.000 2.504 122 K HA -0.020 4.298 4.320 -0.002 0.000 0.278 122 K C -1.959 174.649 176.600 0.013 0.000 1.025 122 K CA -0.669 55.622 56.287 0.007 0.000 1.093 122 K CB -0.520 31.984 32.500 0.006 0.000 0.873 122 K HN -0.030 nan 8.250 nan 0.000 0.483 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.106 63.100 0.011 0.000 0.800 123 P CB 0.000 31.704 31.700 0.007 0.000 0.726