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 1nmm_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 0.000 174.736 174.700 0.060 0.000 1.109 1 T CA 0.000 62.128 62.100 0.047 0.000 1.349 1 T CB 0.000 68.892 68.868 0.040 0.000 0.612 2 E N 2.556 122.796 120.200 0.067 0.000 2.001 2 E HA 0.374 4.722 4.350 -0.004 0.000 0.279 2 E C -0.023 176.639 176.600 0.104 0.000 1.045 2 E CA -0.347 56.112 56.400 0.098 0.000 0.833 2 E CB 0.682 30.440 29.700 0.096 0.000 1.077 2 E HN 0.370 nan 8.360 nan 0.000 0.397 3 L N 2.075 123.362 121.223 0.106 0.000 2.456 3 L HA 0.246 4.584 4.340 -0.004 0.000 0.257 3 L C 1.142 178.034 176.870 0.038 0.000 1.162 3 L CA -0.498 54.364 54.840 0.037 0.000 0.808 3 L CB 0.484 42.521 42.059 -0.038 0.000 1.136 3 L HN 0.497 nan 8.230 nan 0.000 0.466 4 T N -2.852 111.680 114.554 -0.037 0.000 2.902 4 T HA 0.169 4.517 4.350 -0.004 0.000 0.280 4 T C 0.801 175.345 174.700 -0.260 0.000 0.992 4 T CA -0.784 61.299 62.100 -0.028 0.000 1.015 4 T CB 1.574 70.439 68.868 -0.006 0.000 1.044 4 T HN 0.659 nan 8.240 nan 0.000 0.520 5 K N -0.306 119.996 120.400 -0.165 0.000 2.063 5 K HA -0.117 4.201 4.320 -0.004 0.000 0.208 5 K C 2.089 178.600 176.600 -0.148 0.000 1.048 5 K CA 1.514 57.659 56.287 -0.236 0.000 0.928 5 K CB -0.558 32.034 32.500 0.154 0.000 0.713 5 K HN 0.733 nan 8.250 nan 0.000 0.442 6 c N 1.065 119.628 118.600 -0.062 0.000 2.446 6 c HA -0.014 4.554 4.570 -0.004 0.000 0.277 6 c C 2.383 176.455 174.090 -0.031 0.000 1.275 6 c CA 0.727 57.041 56.329 -0.026 0.000 1.727 6 c CB -0.529 41.973 42.510 -0.013 0.000 2.010 6 c HN 0.520 nan 8.230 nan 0.000 0.486 7 K N 0.467 120.831 120.400 -0.060 0.000 2.032 7 K HA -0.145 4.173 4.320 -0.004 0.000 0.209 7 K C 1.882 178.450 176.600 -0.053 0.000 1.048 7 K CA 1.369 57.638 56.287 -0.030 0.000 0.927 7 K CB -0.396 32.079 32.500 -0.042 0.000 0.712 7 K HN 0.344 nan 8.250 nan 0.000 0.441 8 V N 1.238 121.041 119.914 -0.185 0.000 2.295 8 V HA -0.264 3.854 4.120 -0.004 0.000 0.246 8 V C 2.210 178.232 176.094 -0.120 0.000 1.049 8 V CA 1.927 64.095 62.300 -0.219 0.000 1.024 8 V CB -0.452 31.089 31.823 -0.470 0.000 0.648 8 V HN 0.278 nan 8.190 nan 0.000 0.447 9 S N -0.876 114.778 115.700 -0.075 0.000 2.365 9 S HA -0.311 4.157 4.470 -0.004 0.000 0.225 9 S C 1.968 176.581 174.600 0.021 0.000 1.039 9 S CA 2.201 60.401 58.200 0.000 0.000 1.033 9 S CB -0.501 62.726 63.200 0.045 0.000 0.887 9 S HN 0.840 nan 8.310 nan 0.000 0.447 10 H N 1.658 120.704 119.070 -0.041 0.000 2.321 10 H HA 0.103 4.657 4.556 -0.003 0.000 0.300 10 H C 2.047 177.353 175.328 -0.035 0.000 1.087 10 H CA 1.638 57.668 56.048 -0.029 0.000 1.319 10 H CB -0.633 29.112 29.762 -0.028 0.000 1.379 10 H HN 0.292 nan 8.280 nan 0.000 0.501 11 A N 0.857 123.582 122.820 -0.158 0.000 2.019 11 A HA -0.040 4.278 4.320 -0.004 0.000 0.219 11 A C 2.140 179.614 177.584 -0.183 0.000 1.164 11 A CA 1.430 53.347 52.037 -0.201 0.000 0.644 11 A CB -0.868 18.086 19.000 -0.077 0.000 0.805 11 A HN 0.693 nan 8.150 nan 0.000 0.449 12 I N -5.208 115.272 120.570 -0.150 0.000 3.891 12 I HA 0.213 4.380 4.170 -0.004 0.000 0.331 12 I C 1.106 177.138 176.117 -0.140 0.000 1.406 12 I CA -0.253 60.959 61.300 -0.148 0.000 1.139 12 I CB 0.217 38.120 38.000 -0.162 0.000 1.056 12 I HN -0.210 nan 8.210 nan 0.000 0.399 13 K N 1.929 122.248 120.400 -0.136 0.000 2.077 13 K HA -0.216 4.102 4.320 -0.004 0.000 0.213 13 K C 1.205 177.776 176.600 -0.049 0.000 1.051 13 K CA 1.842 58.082 56.287 -0.078 0.000 0.929 13 K CB -0.672 31.771 32.500 -0.095 0.000 0.715 13 K HN 0.464 nan 8.250 nan 0.000 0.451 14 D N 0.282 120.633 120.400 -0.083 0.000 2.311 14 D HA -0.133 4.505 4.640 -0.004 0.000 0.212 14 D C 1.634 177.903 176.300 -0.051 0.000 0.972 14 D CA 0.541 54.511 54.000 -0.051 0.000 0.887 14 D CB -0.098 40.640 40.800 -0.103 0.000 0.915 14 D HN 0.256 nan 8.370 nan 0.000 0.497 15 I N 0.263 120.758 120.570 -0.126 0.000 3.883 15 I HA -0.059 4.109 4.170 -0.004 0.000 0.326 15 I C 0.055 176.259 176.117 0.145 0.000 1.283 15 I CA -0.145 61.055 61.300 -0.166 0.000 1.161 15 I CB 0.386 38.117 38.000 -0.447 0.000 1.012 15 I HN -0.265 nan 8.210 nan 0.000 0.421 16 D N 0.902 121.391 120.400 0.148 0.000 2.434 16 D HA 0.174 4.811 4.640 -0.004 0.000 0.252 16 D C 1.162 177.590 176.300 0.214 0.000 1.185 16 D CA 1.498 55.614 54.000 0.193 0.000 0.886 16 D CB 0.627 41.499 40.800 0.121 0.000 1.148 16 D HN 0.461 nan 8.370 nan 0.000 0.483 17 G N 3.000 111.922 108.800 0.203 0.000 2.268 17 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.240 17 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.240 17 G C 0.250 175.215 174.900 0.108 0.000 1.010 17 G CA 0.163 45.332 45.100 0.115 0.000 0.618 17 G HN 0.536 nan 8.290 nan 0.000 0.516 18 Y N 0.729 121.074 120.300 0.075 0.000 2.717 18 Y HA 0.323 4.871 4.550 -0.004 0.000 0.330 18 Y C 1.549 177.492 175.900 0.073 0.000 1.217 18 Y CA 1.724 59.862 58.100 0.063 0.000 1.506 18 Y CB 0.719 39.210 38.460 0.053 0.000 1.268 18 Y HN 0.464 nan 8.280 nan 0.000 0.561 19 Q N 2.530 122.416 119.800 0.143 0.000 2.460 19 Q HA -0.239 4.099 4.340 -0.004 0.000 0.248 19 Q C 0.963 176.995 176.000 0.053 0.000 0.847 19 Q CA 1.559 57.422 55.803 0.100 0.000 1.214 19 Q CB -1.507 27.312 28.738 0.136 0.000 1.523 19 Q HN 1.309 nan 8.270 nan 0.000 0.602 20 G N -1.293 107.537 108.800 0.049 0.000 2.153 20 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.252 20 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.252 20 G C -0.020 174.893 174.900 0.022 0.000 0.994 20 G CA 0.165 45.284 45.100 0.031 0.000 0.698 20 G HN 0.435 nan 8.290 nan 0.000 0.521 21 I N 1.796 122.383 120.570 0.028 0.000 2.336 21 I HA 0.463 4.631 4.170 -0.004 0.000 0.292 21 I C 1.150 177.307 176.117 0.067 0.000 0.991 21 I CA -0.761 60.498 61.300 -0.067 0.000 1.227 21 I CB 0.992 38.805 38.000 -0.313 0.000 1.366 21 I HN 0.366 nan 8.210 nan 0.000 0.466 22 S N 6.078 121.804 115.700 0.044 0.000 2.669 22 S HA 0.448 4.916 4.470 -0.004 0.000 0.270 22 S C 1.131 175.843 174.600 0.187 0.000 1.225 22 S CA -0.696 57.574 58.200 0.116 0.000 0.991 22 S CB 1.310 64.562 63.200 0.086 0.000 0.987 22 S HN 0.547 nan 8.310 nan 0.000 0.552 23 L N 0.388 121.726 121.223 0.192 0.000 2.201 23 L HA -0.055 4.283 4.340 -0.004 0.000 0.212 23 L C 2.222 179.201 176.870 0.182 0.000 1.105 23 L CA 0.888 55.854 54.840 0.210 0.000 0.775 23 L CB -0.639 41.506 42.059 0.143 0.000 0.913 23 L HN 0.699 nan 8.230 nan 0.000 0.440 24 L N -0.712 120.600 121.223 0.149 0.000 2.056 24 L HA -0.181 4.157 4.340 -0.004 0.000 0.207 24 L C 2.441 179.350 176.870 0.065 0.000 1.078 24 L CA 1.270 56.210 54.840 0.167 0.000 0.749 24 L CB -0.528 41.637 42.059 0.176 0.000 0.901 24 L HN 0.273 nan 8.230 nan 0.000 0.433 25 E N -0.471 119.739 120.200 0.017 0.000 2.077 25 E HA -0.244 4.103 4.350 -0.004 0.000 0.193 25 E C 2.086 178.559 176.600 -0.212 0.000 0.989 25 E CA 1.595 57.939 56.400 -0.094 0.000 0.800 25 E CB -0.187 29.469 29.700 -0.073 0.000 0.746 25 E HN 0.473 nan 8.360 nan 0.000 0.452 26 W N 0.764 122.000 121.300 -0.108 0.000 2.388 26 W HA -0.134 4.525 4.660 -0.002 0.000 0.294 26 W C 2.591 179.000 176.519 -0.183 0.000 1.212 26 W CA 0.912 58.150 57.345 -0.179 0.000 1.271 26 W CB -0.106 29.265 29.460 -0.149 0.000 1.126 26 W HN 0.088 nan 8.180 nan 0.000 0.535 27 A N -0.867 122.025 122.820 0.120 0.000 1.933 27 A HA -0.278 4.040 4.320 -0.004 0.000 0.218 27 A C 1.885 179.348 177.584 -0.201 0.000 1.175 27 A CA 1.749 53.870 52.037 0.140 0.000 0.628 27 A CB -1.493 17.676 19.000 0.282 0.000 0.814 27 A HN 0.471 nan 8.150 nan 0.000 0.444 28 c N -1.251 116.860 118.600 -0.815 0.000 2.453 28 c HA -0.014 4.554 4.570 -0.004 0.000 0.277 28 c C 2.656 176.381 174.090 -0.609 0.000 1.262 28 c CA 1.231 56.544 56.329 -1.693 0.000 1.718 28 c CB -1.340 40.218 42.510 -1.587 0.000 2.031 28 c HN 0.397 nan 8.230 nan 0.000 0.480 29 V N 1.372 121.102 119.914 -0.306 0.000 2.287 29 V HA -0.211 3.907 4.120 -0.004 0.000 0.248 29 V C 2.483 178.547 176.094 -0.049 0.000 1.053 29 V CA 2.398 64.628 62.300 -0.118 0.000 1.027 29 V CB -0.634 31.030 31.823 -0.265 0.000 0.646 29 V HN 0.609 nan 8.190 nan 0.000 0.447 30 L N -1.371 119.834 121.223 -0.030 0.000 2.141 30 L HA -0.143 4.195 4.340 -0.004 0.000 0.209 30 L C 2.343 179.112 176.870 -0.168 0.000 1.094 30 L CA 1.492 56.316 54.840 -0.027 0.000 0.763 30 L CB -0.601 41.462 42.059 0.006 0.000 0.908 30 L HN 0.382 nan 8.230 nan 0.000 0.437 31 F N 0.713 120.384 119.950 -0.464 0.000 2.134 31 F HA -0.222 4.303 4.527 -0.004 0.000 0.299 31 F C 2.325 177.800 175.800 -0.542 0.000 1.097 31 F CA 1.774 59.207 58.000 -0.945 0.000 1.264 31 F CB -0.279 38.202 39.000 -0.865 0.000 1.001 31 F HN 0.100 nan 8.300 nan 0.000 0.479 32 H N -1.552 117.361 119.070 -0.262 0.000 2.548 32 H HA 0.025 4.579 4.556 -0.004 0.000 0.268 32 H C 1.917 177.147 175.328 -0.164 0.000 0.975 32 H CA 1.260 57.192 56.048 -0.194 0.000 1.195 32 H CB 0.040 29.807 29.762 0.007 0.000 1.397 32 H HN 0.220 nan 8.280 nan 0.000 0.572 33 T N -1.245 113.285 114.554 -0.040 0.000 2.901 33 T HA -0.062 4.285 4.350 -0.004 0.000 0.252 33 T C 1.798 176.481 174.700 -0.029 0.000 1.035 33 T CA 1.345 63.477 62.100 0.052 0.000 1.142 33 T CB 0.090 69.083 68.868 0.209 0.000 0.869 33 T HN 0.415 nan 8.240 nan 0.000 0.442 34 S N -0.746 114.880 115.700 -0.124 0.000 2.787 34 S HA 0.453 4.921 4.470 -0.004 0.000 0.255 34 S C 1.505 175.966 174.600 -0.231 0.000 1.051 34 S CA 0.487 58.618 58.200 -0.115 0.000 1.124 34 S CB 0.416 63.608 63.200 -0.014 0.000 1.104 34 S HN 0.646 nan 8.310 nan 0.000 0.623 35 G N 1.284 109.767 108.800 -0.527 0.000 2.179 35 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.257 35 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.257 35 G C 0.318 175.049 174.900 -0.282 0.000 1.010 35 G CA 0.235 44.902 45.100 -0.721 0.000 0.736 35 G HN 0.861 nan 8.290 nan 0.000 0.513 36 Y N -2.160 118.065 120.300 -0.125 0.000 4.490 36 Y HA -0.171 4.377 4.550 -0.004 0.000 0.233 36 Y C 0.816 176.701 175.900 -0.026 0.000 1.101 36 Y CA 0.380 58.455 58.100 -0.041 0.000 2.010 36 Y CB -2.197 36.291 38.460 0.047 0.000 1.622 36 Y HN 0.559 nan 8.280 nan 0.000 0.675 37 D N 0.848 121.301 120.400 0.089 0.000 2.365 37 D HA 0.256 4.894 4.640 -0.004 0.000 0.237 37 D C 1.297 177.639 176.300 0.069 0.000 1.190 37 D CA 0.679 54.719 54.000 0.067 0.000 0.867 37 D CB 0.943 41.759 40.800 0.027 0.000 1.050 37 D HN 0.321 nan 8.370 nan 0.000 0.491 38 T N 0.873 115.471 114.554 0.074 0.000 3.007 38 T HA -0.150 4.198 4.350 -0.004 0.000 0.270 38 T C 1.083 175.838 174.700 0.091 0.000 1.107 38 T CA 1.000 63.148 62.100 0.080 0.000 1.118 38 T CB -0.020 68.889 68.868 0.068 0.000 0.889 38 T HN 0.458 nan 8.240 nan 0.000 0.506 39 Q N 0.611 120.457 119.800 0.077 0.000 2.188 39 Q HA 0.512 4.850 4.340 -0.004 0.000 0.212 39 Q C 0.469 176.512 176.000 0.073 0.000 0.846 39 Q CA -0.384 55.469 55.803 0.083 0.000 0.989 39 Q CB 0.632 29.409 28.738 0.066 0.000 1.114 39 Q HN 0.651 nan 8.270 nan 0.000 0.488 40 A N 1.083 123.940 122.820 0.062 0.000 2.546 40 A HA 0.262 4.580 4.320 -0.004 0.000 0.243 40 A C -0.050 177.535 177.584 0.003 0.000 1.063 40 A CA 0.250 52.303 52.037 0.028 0.000 0.757 40 A CB 0.395 19.408 19.000 0.021 0.000 0.991 40 A HN 0.130 nan 8.150 nan 0.000 0.503 41 V N 4.228 124.112 119.914 -0.049 0.000 2.482 41 V HA 0.438 4.556 4.120 -0.004 0.000 0.295 41 V C -0.607 175.404 176.094 -0.138 0.000 1.026 41 V CA -0.363 61.841 62.300 -0.160 0.000 0.856 41 V CB 1.586 33.329 31.823 -0.132 0.000 1.001 41 V HN 0.697 nan 8.190 nan 0.000 0.424 42 V N 4.151 123.965 119.914 -0.165 0.000 2.638 42 V HA 0.505 4.622 4.120 -0.004 0.000 0.306 42 V C -0.323 175.712 176.094 -0.100 0.000 1.052 42 V CA -0.965 61.275 62.300 -0.101 0.000 0.885 42 V CB 2.359 34.145 31.823 -0.061 0.000 0.999 42 V HN 0.825 nan 8.190 nan 0.000 0.424 43 N N 3.133 121.795 118.700 -0.064 0.000 2.514 43 N HA 0.364 5.101 4.740 -0.004 0.000 0.277 43 N C -0.660 174.838 175.510 -0.020 0.000 1.126 43 N CA -0.105 52.924 53.050 -0.035 0.000 0.978 43 N CB 0.826 39.301 38.487 -0.021 0.000 1.106 43 N HN 0.783 nan 8.380 nan 0.000 0.461 44 D N 1.960 122.358 120.400 -0.003 0.000 2.336 44 D HA 0.091 4.729 4.640 -0.004 0.000 0.248 44 D C -0.932 175.377 176.300 0.015 0.000 1.326 44 D CA -0.350 53.648 54.000 -0.005 0.000 0.973 44 D CB 0.015 40.803 40.800 -0.021 0.000 1.255 44 D HN 0.440 nan 8.370 nan 0.000 0.558 45 N N 2.925 121.635 118.700 0.016 0.000 2.688 45 N HA -0.225 4.513 4.740 -0.004 0.000 0.258 45 N C 1.054 176.598 175.510 0.058 0.000 1.016 45 N CA 1.423 54.489 53.050 0.027 0.000 0.747 45 N CB -1.260 37.239 38.487 0.021 0.000 0.895 45 N HN 0.909 nan 8.380 nan 0.000 0.543 46 G N -1.785 107.054 108.800 0.066 0.000 2.268 46 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.240 46 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.240 46 G C 0.212 175.271 174.900 0.264 0.000 1.010 46 G CA 0.935 46.098 45.100 0.106 0.000 0.618 46 G HN 1.336 nan 8.290 nan 0.000 0.516 47 S N -0.633 115.219 115.700 0.254 0.000 2.747 47 S HA 0.836 5.304 4.470 -0.004 0.000 0.300 47 S C -0.359 174.337 174.600 0.159 0.000 1.121 47 S CA 0.420 58.808 58.200 0.314 0.000 0.995 47 S CB 2.462 65.639 63.200 -0.038 0.000 1.113 47 S HN 0.691 nan 8.310 nan 0.000 0.547 48 T N 1.383 116.030 114.554 0.155 0.000 2.861 48 T HA 0.484 4.832 4.350 -0.004 0.000 0.287 48 T C -1.184 173.483 174.700 -0.055 0.000 1.003 48 T CA -0.638 61.455 62.100 -0.012 0.000 0.977 48 T CB 1.371 70.202 68.868 -0.063 0.000 0.996 48 T HN 0.700 nan 8.240 nan 0.000 0.448 49 E N 1.659 121.765 120.200 -0.158 0.000 2.183 49 E HA 0.452 4.800 4.350 -0.004 0.000 0.271 49 E C -1.314 175.188 176.600 -0.164 0.000 0.919 49 E CA -0.748 55.642 56.400 -0.016 0.000 0.781 49 E CB 1.679 31.405 29.700 0.044 0.000 1.140 49 E HN 0.532 nan 8.360 nan 0.000 0.402 50 Y N 0.736 121.112 120.300 0.125 0.000 2.393 50 Y HA 0.495 5.044 4.550 -0.001 0.000 0.341 50 Y C 0.919 176.904 175.900 0.141 0.000 0.988 50 Y CA -0.063 58.107 58.100 0.116 0.000 1.078 50 Y CB 2.052 40.573 38.460 0.101 0.000 1.203 50 Y HN 0.825 nan 8.280 nan 0.000 0.453 51 G N 1.455 110.412 108.800 0.261 0.000 2.697 51 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.240 51 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.240 51 G C 0.512 175.527 174.900 0.193 0.000 1.346 51 G CA 0.008 45.237 45.100 0.214 0.000 0.887 51 G HN 0.850 nan 8.290 nan 0.000 0.569 52 L N -0.869 120.454 121.223 0.166 0.000 2.021 52 L HA 0.006 4.344 4.340 -0.004 0.000 0.215 52 L C 2.487 179.379 176.870 0.037 0.000 1.074 52 L CA 3.157 58.035 54.840 0.063 0.000 0.760 52 L CB -0.608 41.441 42.059 -0.016 0.000 0.889 52 L HN 0.548 nan 8.230 nan 0.000 0.433 53 F N -1.043 119.022 119.950 0.192 0.000 2.765 53 F HA 0.139 4.665 4.527 -0.002 0.000 0.302 53 F C 0.869 176.978 175.800 0.515 0.000 1.111 53 F CA -0.160 58.069 58.000 0.382 0.000 1.359 53 F CB -0.010 39.192 39.000 0.337 0.000 1.097 53 F HN 0.058 nan 8.300 nan 0.000 0.577 54 Q N 1.079 121.154 119.800 0.457 0.000 2.453 54 Q HA -0.203 4.135 4.340 -0.004 0.000 0.330 54 Q C -0.373 175.853 176.000 0.376 0.000 1.417 54 Q CA 0.600 56.604 55.803 0.336 0.000 0.902 54 Q CB -1.902 26.983 28.738 0.247 0.000 1.154 54 Q HN 0.471 nan 8.270 nan 0.000 0.395 55 I N 0.527 121.308 120.570 0.352 0.000 2.416 55 I HA 0.083 4.251 4.170 -0.004 0.000 0.288 55 I C 1.081 177.404 176.117 0.344 0.000 1.051 55 I CA 0.077 61.524 61.300 0.245 0.000 1.375 55 I CB 1.244 39.328 38.000 0.139 0.000 1.407 55 I HN 0.135 nan 8.210 nan 0.000 0.516 56 S N 3.885 119.820 115.700 0.392 0.000 2.565 56 S HA 0.068 4.535 4.470 -0.004 0.000 0.274 56 S C 0.874 175.623 174.600 0.248 0.000 1.309 56 S CA -0.815 57.587 58.200 0.337 0.000 1.043 56 S CB 0.713 64.112 63.200 0.331 0.000 0.939 56 S HN 0.706 nan 8.310 nan 0.000 0.504 57 D N 3.812 124.299 120.400 0.146 0.000 2.349 57 D HA -0.059 4.579 4.640 -0.004 0.000 0.224 57 D C 1.526 177.567 176.300 -0.433 0.000 1.029 57 D CA 0.249 54.259 54.000 0.017 0.000 0.879 57 D CB -0.168 40.782 40.800 0.250 0.000 0.906 57 D HN 0.587 nan 8.370 nan 0.000 0.528 58 R N -0.664 119.381 120.500 -0.759 0.000 2.075 58 R HA -0.073 4.264 4.340 -0.004 0.000 0.232 58 R C 0.696 176.374 176.300 -1.036 0.000 1.126 58 R CA 1.349 56.624 56.100 -1.374 0.000 0.963 58 R CB -0.020 29.408 30.300 -1.455 0.000 0.858 58 R HN 0.214 nan 8.270 nan 0.000 0.435 59 F N -3.672 116.016 119.950 -0.436 0.000 2.815 59 F HA 0.220 4.744 4.527 -0.005 0.000 0.328 59 F C 1.113 176.498 175.800 -0.692 0.000 0.982 59 F CA -0.748 56.870 58.000 -0.636 0.000 1.154 59 F CB -0.285 38.115 39.000 -1.000 0.000 0.980 59 F HN -0.044 nan 8.300 nan 0.000 0.603 60 W N 0.570 121.906 121.300 0.061 0.000 2.574 60 W HA 0.231 4.888 4.660 -0.006 0.000 0.282 60 W C 0.999 177.495 176.519 -0.038 0.000 1.197 60 W CA 0.375 57.713 57.345 -0.012 0.000 1.376 60 W CB -0.420 28.995 29.460 -0.075 0.000 1.091 60 W HN -0.009 nan 8.180 nan 0.000 0.569 61 c N -0.519 118.165 118.600 0.141 0.000 2.913 61 c HA 0.738 5.306 4.570 -0.004 0.000 0.322 61 c C -0.322 173.765 174.090 -0.006 0.000 1.292 61 c CA -1.692 54.661 56.329 0.041 0.000 1.649 61 c CB 1.237 43.746 42.510 -0.003 0.000 2.139 61 c HN 0.147 nan 8.230 nan 0.000 0.475 62 K N 1.396 121.777 120.400 -0.032 0.000 2.240 62 K HA 0.608 4.926 4.320 -0.004 0.000 0.271 62 K C 0.153 176.730 176.600 -0.038 0.000 1.018 62 K CA 0.157 56.434 56.287 -0.017 0.000 0.874 62 K CB 1.062 33.555 32.500 -0.012 0.000 1.098 62 K HN 1.071 nan 8.250 nan 0.000 0.458 63 S N 1.562 117.278 115.700 0.027 0.000 2.798 63 S HA 0.186 4.654 4.470 -0.004 0.000 0.312 63 S C 0.899 175.536 174.600 0.062 0.000 1.122 63 S CA -0.617 57.602 58.200 0.031 0.000 0.949 63 S CB 1.324 64.615 63.200 0.151 0.000 1.235 63 S HN 0.523 nan 8.310 nan 0.000 0.552 64 S N -0.260 115.478 115.700 0.063 0.000 2.453 64 S HA -0.015 4.453 4.470 -0.004 0.000 0.231 64 S C 1.269 175.888 174.600 0.031 0.000 1.005 64 S CA 1.266 59.491 58.200 0.041 0.000 0.949 64 S CB -0.745 62.477 63.200 0.037 0.000 0.774 64 S HN 0.663 nan 8.310 nan 0.000 0.510 65 E N 0.972 121.205 120.200 0.055 0.000 2.004 65 E HA 0.147 4.495 4.350 -0.004 0.000 0.194 65 E C -0.023 176.519 176.600 -0.097 0.000 0.981 65 E CA 0.784 57.156 56.400 -0.048 0.000 0.842 65 E CB -0.331 29.321 29.700 -0.079 0.000 0.796 65 E HN 0.492 nan 8.360 nan 0.000 0.477 66 F N 1.990 121.935 119.950 -0.009 0.000 2.516 66 F HA 0.115 4.640 4.527 -0.004 0.000 0.351 66 F C -1.556 174.228 175.800 -0.028 0.000 1.208 66 F CA -1.321 56.661 58.000 -0.031 0.000 1.073 66 F CB 0.392 39.355 39.000 -0.061 0.000 1.203 66 F HN 0.158 nan 8.300 nan 0.000 0.602 67 P HA -0.142 nan 4.420 nan 0.000 0.233 67 P C 1.067 178.407 177.300 0.067 0.000 1.167 67 P CA 0.739 63.875 63.100 0.061 0.000 0.770 67 P CB 0.130 31.842 31.700 0.021 0.000 0.837 68 E N -0.515 119.743 120.200 0.097 0.000 2.476 68 E HA 0.032 4.380 4.350 -0.004 0.000 0.191 68 E C 0.189 176.829 176.600 0.066 0.000 1.064 68 E CA -0.023 56.423 56.400 0.077 0.000 0.866 68 E CB -0.309 29.440 29.700 0.082 0.000 0.952 68 E HN -0.028 nan 8.360 nan 0.000 0.492 69 S N 0.903 116.644 115.700 0.068 0.000 2.549 69 S HA 0.013 4.481 4.470 -0.004 0.000 0.283 69 S C 0.655 175.245 174.600 -0.017 0.000 1.320 69 S CA -0.310 57.879 58.200 -0.017 0.000 1.058 69 S CB 0.906 64.085 63.200 -0.035 0.000 0.882 69 S HN 0.114 nan 8.310 nan 0.000 0.498 70 E N 2.972 123.153 120.200 -0.033 0.000 2.338 70 E HA -0.065 4.283 4.350 -0.004 0.000 0.197 70 E C 0.773 177.334 176.600 -0.064 0.000 1.007 70 E CA 0.452 56.821 56.400 -0.051 0.000 0.849 70 E CB -0.424 29.219 29.700 -0.094 0.000 0.774 70 E HN 0.851 nan 8.360 nan 0.000 0.506 71 N N 0.510 119.170 118.700 -0.066 0.000 2.686 71 N HA -0.257 4.480 4.740 -0.004 0.000 0.261 71 N C 0.344 175.835 175.510 -0.031 0.000 1.001 71 N CA -0.084 52.945 53.050 -0.036 0.000 0.764 71 N CB -0.775 37.701 38.487 -0.017 0.000 0.898 71 N HN 0.215 nan 8.380 nan 0.000 0.544 72 I N -0.493 120.034 120.570 -0.072 0.000 2.248 72 I HA -0.339 3.829 4.170 -0.004 0.000 0.248 72 I C 2.217 178.376 176.117 0.068 0.000 1.107 72 I CA 1.305 62.583 61.300 -0.036 0.000 1.373 72 I CB -0.331 37.580 38.000 -0.148 0.000 1.055 72 I HN 0.539 nan 8.210 nan 0.000 0.418 73 c N 0.980 119.656 118.600 0.126 0.000 2.472 73 c HA 0.172 4.740 4.570 -0.004 0.000 0.278 73 c C 1.772 175.879 174.090 0.028 0.000 1.447 73 c CA 0.486 56.867 56.329 0.087 0.000 1.773 73 c CB -1.574 40.989 42.510 0.088 0.000 1.793 73 c HN 0.790 nan 8.230 nan 0.000 0.544 74 G N 1.154 109.964 108.800 0.018 0.000 2.314 74 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.292 74 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.292 74 G C -0.369 174.526 174.900 -0.009 0.000 1.059 74 G CA 0.570 45.669 45.100 -0.001 0.000 0.982 74 G HN 0.624 nan 8.290 nan 0.000 0.505 75 I N -0.914 119.650 120.570 -0.010 0.000 2.918 75 I HA 0.585 4.753 4.170 -0.004 0.000 0.301 75 I C 0.205 176.298 176.117 -0.042 0.000 1.312 75 I CA -0.867 60.418 61.300 -0.025 0.000 1.007 75 I CB 2.019 40.002 38.000 -0.028 0.000 1.281 75 I HN 0.222 nan 8.210 nan 0.000 0.440 76 S N 3.322 118.989 115.700 -0.055 0.000 2.548 76 S HA 0.107 4.575 4.470 -0.004 0.000 0.277 76 S C 1.048 175.559 174.600 -0.147 0.000 1.315 76 S CA -0.507 57.642 58.200 -0.085 0.000 1.050 76 S CB 0.759 63.918 63.200 -0.069 0.000 0.918 76 S HN 0.758 nan 8.310 nan 0.000 0.497 77 c N 3.471 121.912 118.600 -0.266 0.000 2.419 77 c HA -0.040 4.528 4.570 -0.004 0.000 0.281 77 c C 2.097 175.923 174.090 -0.440 0.000 1.336 77 c CA 0.252 56.264 56.329 -0.528 0.000 1.770 77 c CB -1.210 40.568 42.510 -1.219 0.000 1.929 77 c HN 0.832 nan 8.230 nan 0.000 0.509 78 D N 0.796 121.038 120.400 -0.263 0.000 2.263 78 D HA -0.096 4.542 4.640 -0.004 0.000 0.208 78 D C 1.936 178.207 176.300 -0.047 0.000 0.971 78 D CA 1.069 55.005 54.000 -0.108 0.000 0.867 78 D CB -0.268 40.502 40.800 -0.050 0.000 0.929 78 D HN 0.348 nan 8.370 nan 0.000 0.492 79 K N 0.188 120.552 120.400 -0.059 0.000 2.504 79 K HA 0.107 4.425 4.320 -0.004 0.000 0.195 79 K C 1.538 178.137 176.600 -0.002 0.000 1.036 79 K CA 0.107 56.379 56.287 -0.025 0.000 0.984 79 K CB -0.049 32.431 32.500 -0.033 0.000 0.788 79 K HN 0.181 nan 8.250 nan 0.000 0.488 80 L N -0.133 121.091 121.223 0.003 0.000 2.628 80 L HA 0.189 4.527 4.340 -0.004 0.000 0.229 80 L C 0.537 177.481 176.870 0.122 0.000 1.137 80 L CA 0.081 54.963 54.840 0.070 0.000 0.909 80 L CB 0.181 42.298 42.059 0.097 0.000 1.137 80 L HN 0.010 nan 8.230 nan 0.000 0.470 81 L N 0.185 121.467 121.223 0.099 0.000 2.965 81 L HA 0.199 4.537 4.340 -0.004 0.000 0.254 81 L C -0.190 176.727 176.870 0.079 0.000 1.220 81 L CA -0.351 54.559 54.840 0.118 0.000 1.023 81 L CB -0.158 41.987 42.059 0.144 0.000 1.355 81 L HN 0.239 nan 8.230 nan 0.000 0.545 82 D N -3.260 117.177 120.400 0.061 0.000 2.621 82 D HA 0.188 4.826 4.640 -0.004 0.000 0.255 82 D C 0.085 176.412 176.300 0.046 0.000 1.122 82 D CA -0.644 53.384 54.000 0.046 0.000 1.096 82 D CB 0.691 41.510 40.800 0.031 0.000 1.282 82 D HN -0.260 nan 8.370 nan 0.000 0.619 83 D N -1.334 119.087 120.400 0.035 0.000 2.328 83 D HA 0.083 4.721 4.640 -0.004 0.000 0.221 83 D C -0.385 175.929 176.300 0.024 0.000 1.072 83 D CA 0.199 54.218 54.000 0.032 0.000 0.850 83 D CB 0.095 40.912 40.800 0.028 0.000 0.922 83 D HN 0.201 nan 8.370 nan 0.000 0.516 84 E N 0.877 121.089 120.200 0.020 0.000 1.993 84 E HA 0.120 4.468 4.350 -0.004 0.000 0.271 84 E C 0.532 177.136 176.600 0.008 0.000 1.008 84 E CA -0.338 56.066 56.400 0.008 0.000 0.814 84 E CB 0.507 30.209 29.700 0.003 0.000 1.098 84 E HN -0.095 nan 8.360 nan 0.000 0.407 85 L N 2.881 124.108 121.223 0.007 0.000 2.554 85 L HA 0.015 4.353 4.340 -0.004 0.000 0.226 85 L C 1.117 177.968 176.870 -0.031 0.000 1.137 85 L CA 0.720 55.570 54.840 0.017 0.000 0.863 85 L CB -0.424 41.660 42.059 0.041 0.000 0.985 85 L HN 0.419 nan 8.230 nan 0.000 0.451 86 D N 0.674 121.042 120.400 -0.053 0.000 2.144 86 D HA -0.201 4.436 4.640 -0.004 0.000 0.199 86 D C 1.476 177.711 176.300 -0.109 0.000 0.984 86 D CA 1.626 55.573 54.000 -0.089 0.000 0.834 86 D CB 0.118 40.874 40.800 -0.073 0.000 0.955 86 D HN 0.485 nan 8.370 nan 0.000 0.465 87 D N 0.691 121.042 120.400 -0.081 0.000 2.183 87 D HA -0.140 4.498 4.640 -0.004 0.000 0.203 87 D C 1.251 177.472 176.300 -0.131 0.000 0.969 87 D CA 0.760 54.705 54.000 -0.093 0.000 0.842 87 D CB -0.646 40.118 40.800 -0.059 0.000 0.957 87 D HN 0.078 nan 8.370 nan 0.000 0.484 88 D N 0.485 120.816 120.400 -0.114 0.000 2.144 88 D HA -0.063 4.574 4.640 -0.004 0.000 0.199 88 D C 2.097 178.108 176.300 -0.481 0.000 0.984 88 D CA 0.750 54.651 54.000 -0.166 0.000 0.834 88 D CB -0.193 40.633 40.800 0.044 0.000 0.955 88 D HN 0.290 nan 8.370 nan 0.000 0.465 89 I N 0.778 121.091 120.570 -0.429 0.000 2.252 89 I HA -0.228 3.940 4.170 -0.004 0.000 0.245 89 I C 2.365 178.175 176.117 -0.513 0.000 1.102 89 I CA 0.879 61.820 61.300 -0.598 0.000 1.385 89 I CB -0.214 37.566 38.000 -0.366 0.000 1.064 89 I HN -0.019 nan 8.210 nan 0.000 0.414 90 A N -0.354 122.263 122.820 -0.339 0.000 1.933 90 A HA -0.276 4.042 4.320 -0.004 0.000 0.218 90 A C 2.513 179.944 177.584 -0.256 0.000 1.175 90 A CA 1.852 53.730 52.037 -0.265 0.000 0.628 90 A CB -1.265 17.632 19.000 -0.170 0.000 0.814 90 A HN 0.604 nan 8.150 nan 0.000 0.444 91 c N -0.817 117.623 118.600 -0.265 0.000 2.446 91 c HA 0.153 4.721 4.570 -0.004 0.000 0.277 91 c C 3.175 177.066 174.090 -0.333 0.000 1.275 91 c CA 1.067 57.261 56.329 -0.225 0.000 1.727 91 c CB -1.298 41.108 42.510 -0.173 0.000 2.010 91 c HN 0.677 nan 8.230 nan 0.000 0.486 92 A N 0.314 122.833 122.820 -0.501 0.000 1.940 92 A HA -0.205 4.112 4.320 -0.004 0.000 0.219 92 A C 2.217 179.641 177.584 -0.268 0.000 1.176 92 A CA 1.908 53.682 52.037 -0.438 0.000 0.631 92 A CB -0.611 17.721 19.000 -1.114 0.000 0.814 92 A HN 0.765 nan 8.150 nan 0.000 0.446 93 K N -0.262 119.926 120.400 -0.353 0.000 2.057 93 K HA -0.137 4.181 4.320 -0.004 0.000 0.207 93 K C 2.064 178.589 176.600 -0.126 0.000 1.049 93 K CA 1.583 57.713 56.287 -0.263 0.000 0.931 93 K CB -0.161 32.109 32.500 -0.384 0.000 0.714 93 K HN 0.436 nan 8.250 nan 0.000 0.440 94 K N 0.670 120.992 120.400 -0.130 0.000 2.057 94 K HA -0.077 4.241 4.320 -0.004 0.000 0.206 94 K C 2.123 178.677 176.600 -0.076 0.000 1.050 94 K CA 1.105 57.371 56.287 -0.036 0.000 0.935 94 K CB -0.117 32.407 32.500 0.040 0.000 0.715 94 K HN 0.135 nan 8.250 nan 0.000 0.439 95 I N 1.288 121.648 120.570 -0.349 0.000 2.179 95 I HA -0.300 3.868 4.170 -0.004 0.000 0.242 95 I C 2.277 178.286 176.117 -0.180 0.000 1.088 95 I CA 1.219 62.105 61.300 -0.691 0.000 1.357 95 I CB -0.313 36.965 38.000 -1.203 0.000 1.051 95 I HN 0.129 nan 8.210 nan 0.000 0.409 96 L N 0.583 121.823 121.223 0.027 0.000 2.042 96 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 96 L C 2.778 179.710 176.870 0.103 0.000 1.076 96 L CA 1.476 56.407 54.840 0.152 0.000 0.749 96 L CB -0.648 41.529 42.059 0.197 0.000 0.893 96 L HN 0.254 nan 8.230 nan 0.000 0.432 97 A N -0.551 122.316 122.820 0.079 0.000 2.014 97 A HA -0.052 4.266 4.320 -0.004 0.000 0.218 97 A C 2.117 179.751 177.584 0.084 0.000 1.163 97 A CA 1.188 53.277 52.037 0.087 0.000 0.652 97 A CB -0.324 18.726 19.000 0.084 0.000 0.808 97 A HN 0.398 nan 8.150 nan 0.000 0.449 98 I N -1.896 118.733 120.570 0.099 0.000 2.729 98 I HA 0.034 4.202 4.170 -0.004 0.000 0.256 98 I C 2.248 178.443 176.117 0.130 0.000 1.115 98 I CA 1.306 62.685 61.300 0.132 0.000 1.446 98 I CB 0.142 38.286 38.000 0.239 0.000 1.176 98 I HN 0.213 nan 8.210 nan 0.000 0.446 99 K N 1.090 121.570 120.400 0.134 0.000 2.287 99 K HA 0.324 4.642 4.320 -0.004 0.000 0.199 99 K C 0.545 177.207 176.600 0.103 0.000 1.061 99 K CA 1.000 57.364 56.287 0.128 0.000 0.976 99 K CB 0.434 33.040 32.500 0.177 0.000 0.898 99 K HN 0.318 nan 8.250 nan 0.000 0.492 100 G N 0.251 109.113 108.800 0.103 0.000 2.592 100 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.684 100 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.684 100 G C 0.289 175.307 174.900 0.196 0.000 1.291 100 G CA -0.323 44.852 45.100 0.124 0.000 0.891 100 G HN 0.217 nan 8.290 nan 0.000 0.544 101 I N 0.120 120.768 120.570 0.129 0.000 2.423 101 I HA -0.029 4.139 4.170 -0.004 0.000 0.254 101 I C 1.879 178.124 176.117 0.212 0.000 1.151 101 I CA 2.335 63.689 61.300 0.090 0.000 1.421 101 I CB -0.115 37.626 38.000 -0.432 0.000 1.079 101 I HN 0.478 nan 8.210 nan 0.000 0.431 102 D N -0.891 119.605 120.400 0.160 0.000 2.378 102 D HA -0.189 4.449 4.640 -0.004 0.000 0.227 102 D C 1.683 178.046 176.300 0.105 0.000 1.012 102 D CA 0.499 54.594 54.000 0.157 0.000 0.905 102 D CB -0.290 40.582 40.800 0.120 0.000 0.895 102 D HN 0.532 nan 8.370 nan 0.000 0.532 103 Y N 0.290 120.564 120.300 -0.043 0.000 2.224 103 Y HA -0.147 4.401 4.550 -0.002 0.000 0.289 103 Y C 0.568 176.259 175.900 -0.349 0.000 1.146 103 Y CA 0.866 58.778 58.100 -0.313 0.000 1.182 103 Y CB 0.011 37.999 38.460 -0.786 0.000 0.983 103 Y HN -0.057 nan 8.280 nan 0.000 0.524 104 W N 3.401 124.735 121.300 0.057 0.000 2.422 104 W HA 0.161 4.818 4.660 -0.005 0.000 0.349 104 W C 0.792 177.300 176.519 -0.017 0.000 1.062 104 W CA -0.583 56.766 57.345 0.007 0.000 1.497 104 W CB 0.502 30.023 29.460 0.102 0.000 1.407 104 W HN 0.213 nan 8.180 nan 0.000 0.393 105 K N 2.031 122.443 120.400 0.019 0.000 2.360 105 K HA -0.139 4.178 4.320 -0.004 0.000 0.201 105 K C 1.990 178.631 176.600 0.068 0.000 1.046 105 K CA 1.176 57.477 56.287 0.024 0.000 0.940 105 K CB 0.176 32.648 32.500 -0.046 0.000 0.748 105 K HN 0.367 nan 8.250 nan 0.000 0.465 106 A N 0.492 123.383 122.820 0.119 0.000 2.016 106 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 106 A C 1.868 179.498 177.584 0.076 0.000 1.162 106 A CA 0.653 52.737 52.037 0.079 0.000 0.662 106 A CB -0.481 18.595 19.000 0.127 0.000 0.812 106 A HN 0.354 nan 8.150 nan 0.000 0.450 107 Y N 1.090 121.387 120.300 -0.004 0.000 2.030 107 Y HA -0.291 4.258 4.550 -0.003 0.000 0.274 107 Y C 2.263 178.128 175.900 -0.060 0.000 1.153 107 Y CA 2.423 60.484 58.100 -0.066 0.000 1.115 107 Y CB -0.406 38.011 38.460 -0.072 0.000 0.969 107 Y HN 0.260 nan 8.280 nan 0.000 0.488 108 K N -0.341 119.996 120.400 -0.105 0.000 2.009 108 K HA -0.164 4.154 4.320 -0.004 0.000 0.210 108 K C -0.323 176.166 176.600 -0.185 0.000 1.049 108 K CA 2.038 58.198 56.287 -0.212 0.000 0.929 108 K CB -1.375 31.090 32.500 -0.058 0.000 0.714 108 K HN 0.381 nan 8.250 nan 0.000 0.440 109 P HA -0.104 nan 4.420 nan 0.000 0.222 109 P C 0.987 178.209 177.300 -0.129 0.000 1.153 109 P CA 1.471 64.506 63.100 -0.108 0.000 0.798 109 P CB 0.172 31.823 31.700 -0.082 0.000 0.796 110 M N -2.367 117.137 119.600 -0.160 0.000 2.308 110 M HA 0.197 4.674 4.480 -0.004 0.000 0.269 110 M C 0.600 176.859 176.300 -0.068 0.000 1.040 110 M CA 0.349 55.550 55.300 -0.164 0.000 1.024 110 M CB -0.039 32.301 32.600 -0.433 0.000 1.465 110 M HN -0.084 nan 8.290 nan 0.000 0.517 111 c N 0.463 118.969 118.600 -0.156 0.000 2.859 111 c HA 0.333 4.900 4.570 -0.004 0.000 0.256 111 c C 1.790 175.706 174.090 -0.290 0.000 1.660 111 c CA -0.318 55.909 56.329 -0.170 0.000 1.755 111 c CB -0.871 41.538 42.510 -0.169 0.000 3.127 111 c HN 0.402 nan 8.230 nan 0.000 0.494 112 S N 1.524 117.075 115.700 -0.248 0.000 2.575 112 S HA 0.076 4.543 4.470 -0.004 0.000 0.215 112 S C 0.556 175.093 174.600 -0.106 0.000 0.966 112 S CA 0.204 58.257 58.200 -0.244 0.000 0.911 112 S CB 0.024 63.093 63.200 -0.218 0.000 0.780 112 S HN 0.932 nan 8.310 nan 0.000 0.514 113 E N -0.364 119.812 120.200 -0.040 0.000 2.439 113 E HA 0.460 4.808 4.350 -0.004 0.000 0.279 113 E C -1.360 175.283 176.600 0.072 0.000 1.077 113 E CA -1.201 55.205 56.400 0.010 0.000 0.849 113 E CB 0.408 30.108 29.700 0.000 0.000 1.408 113 E HN -0.152 nan 8.360 nan 0.000 0.457 114 K N 0.817 121.259 120.400 0.070 0.000 3.257 114 K HA -0.195 4.123 4.320 -0.004 0.000 0.270 114 K C 0.540 177.251 176.600 0.186 0.000 0.984 114 K CA 0.625 56.966 56.287 0.091 0.000 0.739 114 K CB -1.590 30.952 32.500 0.071 0.000 1.351 114 K HN 0.529 nan 8.250 nan 0.000 0.463 115 L N -0.269 121.066 121.223 0.186 0.000 2.270 115 L HA -0.106 4.231 4.340 -0.004 0.000 0.210 115 L C 2.382 179.411 176.870 0.266 0.000 1.104 115 L CA 0.851 55.870 54.840 0.299 0.000 0.804 115 L CB -0.187 41.980 42.059 0.180 0.000 0.937 115 L HN 0.273 nan 8.230 nan 0.000 0.450 116 E N 1.194 121.470 120.200 0.127 0.000 2.160 116 E HA -0.275 4.072 4.350 -0.004 0.000 0.195 116 E C 2.137 178.750 176.600 0.022 0.000 0.991 116 E CA 1.445 57.890 56.400 0.075 0.000 0.810 116 E CB -0.102 29.619 29.700 0.035 0.000 0.742 116 E HN 0.619 nan 8.360 nan 0.000 0.466 117 Q N -1.192 118.562 119.800 -0.075 0.000 2.291 117 Q HA -0.169 4.169 4.340 -0.004 0.000 0.206 117 Q C 1.249 177.046 176.000 -0.338 0.000 0.976 117 Q CA 1.470 57.113 55.803 -0.266 0.000 0.875 117 Q CB -0.700 27.768 28.738 -0.450 0.000 0.927 117 Q HN 0.405 nan 8.270 nan 0.000 0.450 118 W N 1.594 122.906 121.300 0.019 0.000 3.256 118 W HA 0.223 4.881 4.660 -0.003 0.000 0.269 118 W C 0.723 177.268 176.519 0.044 0.000 1.310 118 W CA -0.748 56.620 57.345 0.040 0.000 1.673 118 W CB 0.360 29.861 29.460 0.070 0.000 1.115 118 W HN 0.011 nan 8.180 nan 0.000 0.686 119 R N 1.187 121.793 120.500 0.177 0.000 2.491 119 R HA 0.215 4.552 4.340 -0.004 0.000 0.283 119 R C -0.149 176.201 176.300 0.083 0.000 1.072 119 R CA -0.424 55.751 56.100 0.125 0.000 1.048 119 R CB 0.538 30.887 30.300 0.082 0.000 0.983 119 R HN 0.034 nan 8.270 nan 0.000 0.450 120 c N 5.508 124.156 118.600 0.079 0.000 2.482 120 c HA 0.231 4.799 4.570 -0.004 0.000 0.378 120 c C 1.136 175.244 174.090 0.029 0.000 1.284 120 c CA -0.659 55.699 56.329 0.049 0.000 1.826 120 c CB 0.110 42.648 42.510 0.047 0.000 2.473 120 c HN 0.926 nan 8.230 nan 0.000 0.562 121 E N 2.335 122.543 120.200 0.012 0.000 2.033 121 E HA 0.017 4.365 4.350 -0.004 0.000 0.189 121 E C 0.854 177.455 176.600 0.002 0.000 0.979 121 E CA 0.699 57.102 56.400 0.005 0.000 0.802 121 E CB -0.372 29.324 29.700 -0.006 0.000 0.763 121 E HN 0.625 nan 8.360 nan 0.000 0.449 122 K N 2.325 122.722 120.400 -0.004 0.000 2.539 122 K HA -0.096 4.222 4.320 -0.004 0.000 0.271 122 K C -1.937 174.657 176.600 -0.009 0.000 1.004 122 K CA -0.217 56.064 56.287 -0.010 0.000 1.117 122 K CB -0.670 31.820 32.500 -0.016 0.000 0.815 122 K HN -0.039 nan 8.250 nan 0.000 0.481 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 123 P CB 0.000 31.692 31.700 -0.013 0.000 0.726