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 1j1a_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.579 175.510 0.115 0.000 1.280 1 N CA 0.000 53.066 53.050 0.027 0.000 0.885 1 N CB 0.000 38.507 38.487 0.033 0.000 1.341 2 L N -0.108 121.192 121.223 0.128 0.000 2.017 2 L HA -0.097 4.246 4.340 0.004 0.000 0.208 2 L C 2.414 179.423 176.870 0.232 0.000 1.073 2 L CA 1.970 56.939 54.840 0.216 0.000 0.745 2 L CB -0.519 41.630 42.059 0.151 0.000 0.894 2 L HN 0.593 nan 8.230 nan 0.000 0.432 3 V N -1.363 118.635 119.914 0.141 0.000 2.626 3 V HA -0.232 3.891 4.120 0.004 0.000 0.252 3 V C 1.770 177.965 176.094 0.170 0.000 1.067 3 V CA 2.204 64.581 62.300 0.128 0.000 1.081 3 V CB -0.703 31.156 31.823 0.059 0.000 0.686 3 V HN 0.505 nan 8.190 nan 0.000 0.468 4 N N -0.439 118.322 118.700 0.101 0.000 2.106 4 N HA -0.097 4.646 4.740 0.004 0.000 0.188 4 N C 1.712 177.430 175.510 0.346 0.000 1.029 4 N CA 1.616 54.732 53.050 0.110 0.000 0.848 4 N CB -0.322 37.834 38.487 -0.552 0.000 1.007 4 N HN 0.559 nan 8.380 nan 0.000 0.423 5 F N 1.781 121.829 119.950 0.164 0.000 2.163 5 F HA -0.105 4.425 4.527 0.005 0.000 0.297 5 F C 2.437 178.306 175.800 0.115 0.000 1.094 5 F CA 1.278 59.375 58.000 0.161 0.000 1.290 5 F CB -0.757 38.358 39.000 0.190 0.000 1.017 5 F HN 0.172 nan 8.300 nan 0.000 0.483 6 H N 0.787 119.902 119.070 0.075 0.000 2.319 6 H HA -0.126 4.433 4.556 0.004 0.000 0.299 6 H C 2.415 177.746 175.328 0.005 0.000 1.092 6 H CA 2.125 58.149 56.048 -0.039 0.000 1.302 6 H CB -0.032 29.753 29.762 0.038 0.000 1.373 6 H HN 0.225 nan 8.280 nan 0.000 0.497 7 R N -0.266 120.387 120.500 0.254 0.000 2.081 7 R HA -0.131 4.212 4.340 0.004 0.000 0.235 7 R C 2.741 179.148 176.300 0.179 0.000 1.131 7 R CA 1.506 57.749 56.100 0.238 0.000 0.960 7 R CB -0.251 30.229 30.300 0.300 0.000 0.856 7 R HN 0.338 nan 8.270 nan 0.000 0.436 8 M N 0.613 120.306 119.600 0.154 0.000 2.080 8 M HA -0.195 4.288 4.480 0.004 0.000 0.260 8 M C 2.062 178.309 176.300 -0.089 0.000 1.068 8 M CA 1.762 57.045 55.300 -0.029 0.000 1.109 8 M CB -0.041 32.440 32.600 -0.199 0.000 1.342 8 M HN 0.139 nan 8.290 nan 0.000 0.405 9 I N -0.016 120.440 120.570 -0.189 0.000 2.226 9 I HA -0.340 3.833 4.170 0.004 0.000 0.245 9 I C 2.399 178.439 176.117 -0.130 0.000 1.100 9 I CA 1.439 62.596 61.300 -0.239 0.000 1.374 9 I CB -0.498 37.252 38.000 -0.418 0.000 1.057 9 I HN 0.348 nan 8.210 nan 0.000 0.413 10 K N 0.957 121.286 120.400 -0.118 0.000 2.147 10 K HA -0.163 4.159 4.320 0.004 0.000 0.205 10 K C 2.131 178.725 176.600 -0.010 0.000 1.049 10 K CA 1.095 57.347 56.287 -0.058 0.000 0.936 10 K CB 0.081 32.566 32.500 -0.026 0.000 0.722 10 K HN 0.160 nan 8.250 nan 0.000 0.446 11 L N 0.923 122.156 121.223 0.016 0.000 2.046 11 L HA -0.146 4.196 4.340 0.004 0.000 0.208 11 L C 2.506 179.383 176.870 0.013 0.000 1.077 11 L CA 2.424 57.289 54.840 0.041 0.000 0.747 11 L CB -1.419 40.699 42.059 0.099 0.000 0.896 11 L HN 0.530 nan 8.230 nan 0.000 0.432 12 T N -5.649 108.895 114.554 -0.016 0.000 3.057 12 T HA -0.041 4.311 4.350 0.004 0.000 0.254 12 T C 1.505 176.196 174.700 -0.014 0.000 1.094 12 T CA 0.986 63.073 62.100 -0.022 0.000 1.088 12 T CB -0.076 68.763 68.868 -0.048 0.000 0.934 12 T HN 0.381 nan 8.240 nan 0.000 0.497 13 T N -3.346 111.198 114.554 -0.015 0.000 2.958 13 T HA 0.503 4.856 4.350 0.004 0.000 0.256 13 T C 1.989 176.672 174.700 -0.028 0.000 0.983 13 T CA 0.857 62.952 62.100 -0.008 0.000 0.924 13 T CB -0.074 68.813 68.868 0.032 0.000 1.136 13 T HN 0.848 nan 8.240 nan 0.000 0.506 14 G N 1.911 110.695 108.800 -0.027 0.000 2.234 14 G HA2 -0.267 3.696 3.960 0.004 0.000 0.260 14 G HA3 -0.267 3.696 3.960 0.004 0.000 0.260 14 G C 0.020 174.891 174.900 -0.048 0.000 0.987 14 G CA 0.450 45.532 45.100 -0.030 0.000 0.625 14 G HN 0.724 nan 8.290 nan 0.000 0.532 15 K N 0.847 121.208 120.400 -0.065 0.000 2.118 15 K HA 0.458 4.781 4.320 0.004 0.000 0.264 15 K C -0.129 176.422 176.600 -0.082 0.000 1.000 15 K CA -0.613 55.617 56.287 -0.095 0.000 0.929 15 K CB 0.785 33.187 32.500 -0.163 0.000 1.021 15 K HN 0.051 nan 8.250 nan 0.000 0.463 16 E N 1.977 122.137 120.200 -0.068 0.000 2.029 16 E HA 0.021 4.374 4.350 0.004 0.000 0.276 16 E C 0.724 177.278 176.600 -0.077 0.000 1.163 16 E CA -0.043 56.329 56.400 -0.045 0.000 0.909 16 E CB 0.982 30.719 29.700 0.062 0.000 1.046 16 E HN 0.751 nan 8.360 nan 0.000 0.406 17 A N 4.601 127.250 122.820 -0.286 0.000 1.881 17 A HA -0.330 3.993 4.320 0.004 0.000 0.219 17 A C 2.178 179.802 177.584 0.065 0.000 1.215 17 A CA 2.605 54.551 52.037 -0.152 0.000 0.648 17 A CB -0.711 17.979 19.000 -0.517 0.000 0.832 17 A HN 0.676 nan 8.150 nan 0.000 0.455 18 A N -0.656 122.272 122.820 0.180 0.000 1.881 18 A HA -0.210 4.112 4.320 0.004 0.000 0.219 18 A C 2.204 179.913 177.584 0.208 0.000 1.215 18 A CA 2.079 54.256 52.037 0.232 0.000 0.648 18 A CB -0.829 18.348 19.000 0.296 0.000 0.832 18 A HN 0.570 nan 8.150 nan 0.000 0.455 19 L N -1.021 120.335 121.223 0.223 0.000 2.341 19 L HA -0.028 4.315 4.340 0.004 0.000 0.214 19 L C 2.650 179.586 176.870 0.109 0.000 1.115 19 L CA 0.924 55.930 54.840 0.277 0.000 0.820 19 L CB -0.201 42.029 42.059 0.286 0.000 0.944 19 L HN 0.328 nan 8.230 nan 0.000 0.452 20 S N -1.019 114.662 115.700 -0.031 0.000 2.395 20 S HA -0.068 4.404 4.470 0.004 0.000 0.225 20 S C 1.385 175.730 174.600 -0.425 0.000 1.027 20 S CA 1.125 59.155 58.200 -0.284 0.000 0.965 20 S CB -0.046 62.816 63.200 -0.562 0.000 0.812 20 S HN 0.406 nan 8.310 nan 0.000 0.482 21 Y N 0.117 120.405 120.300 -0.019 0.000 2.453 21 Y HA 0.335 4.888 4.550 0.004 0.000 0.247 21 Y C 2.274 178.162 175.900 -0.020 0.000 1.124 21 Y CA -0.277 57.785 58.100 -0.063 0.000 1.243 21 Y CB -0.394 37.908 38.460 -0.264 0.000 1.213 21 Y HN 0.260 nan 8.280 nan 0.000 0.523 22 G N 0.414 109.242 108.800 0.048 0.000 2.469 22 G HA2 -0.258 3.705 3.960 0.004 0.000 0.220 22 G HA3 -0.258 3.705 3.960 0.004 0.000 0.220 22 G C 0.840 175.374 174.900 -0.611 0.000 1.136 22 G CA 1.236 46.156 45.100 -0.299 0.000 0.759 22 G HN 0.385 nan 8.290 nan 0.000 0.562 23 F N -1.793 118.217 119.950 0.101 0.000 2.735 23 F HA 0.398 4.928 4.527 0.004 0.000 0.308 23 F C 0.278 176.121 175.800 0.070 0.000 1.112 23 F CA -1.813 56.243 58.000 0.093 0.000 1.235 23 F CB -0.209 38.858 39.000 0.113 0.000 1.027 23 F HN 0.003 nan 8.300 nan 0.000 0.528 24 Y N 1.822 122.161 120.300 0.064 0.000 2.610 24 Y HA 0.363 4.915 4.550 0.004 0.000 0.332 24 Y C 1.421 177.332 175.900 0.018 0.000 1.201 24 Y CA 0.954 59.054 58.100 0.000 0.000 1.465 24 Y CB 0.111 38.533 38.460 -0.062 0.000 1.283 24 Y HN 0.398 nan 8.280 nan 0.000 0.563 25 G N 2.991 111.551 108.800 -0.400 0.000 2.634 25 G HA2 -0.370 3.592 3.960 0.004 0.000 0.309 25 G HA3 -0.370 3.592 3.960 0.004 0.000 0.309 25 G C 0.688 175.524 174.900 -0.106 0.000 1.265 25 G CA 0.394 45.286 45.100 -0.346 0.000 0.998 25 G HN 0.869 nan 8.290 nan 0.000 0.551 26 c N -0.667 117.907 118.600 -0.044 0.000 3.392 26 c HA 0.492 5.064 4.570 0.004 0.000 0.301 26 c C 1.399 175.347 174.090 -0.237 0.000 1.354 26 c CA 0.559 56.849 56.329 -0.064 0.000 1.732 26 c CB -0.662 41.804 42.510 -0.074 0.000 2.269 26 c HN 0.647 nan 8.230 nan 0.000 0.673 27 H N -1.821 117.280 119.070 0.052 0.000 3.360 27 H HA 0.183 4.741 4.556 0.004 0.000 0.262 27 H C 0.273 175.655 175.328 0.091 0.000 1.149 27 H CA 0.059 56.144 56.048 0.062 0.000 1.181 27 H CB 0.468 30.257 29.762 0.045 0.000 1.564 27 H HN 0.317 nan 8.280 nan 0.000 0.565 28 c N 2.210 120.941 118.600 0.218 0.000 2.514 28 c HA 0.585 5.158 4.570 0.004 0.000 0.392 28 c C 1.361 175.511 174.090 0.099 0.000 1.294 28 c CA 0.430 56.880 56.329 0.202 0.000 1.957 28 c CB 0.071 42.743 42.510 0.271 0.000 2.541 28 c HN 0.844 nan 8.230 nan 0.000 0.569 29 G N 2.362 111.199 108.800 0.062 0.000 2.549 29 G HA2 -0.005 3.958 3.960 0.004 0.000 0.404 29 G HA3 -0.005 3.958 3.960 0.004 0.000 0.404 29 G C -0.773 174.126 174.900 -0.002 0.000 1.292 29 G CA -0.641 44.435 45.100 -0.040 0.000 0.935 29 G HN 0.852 nan 8.290 nan 0.000 0.512 30 V N 2.241 122.144 119.914 -0.018 0.000 2.557 30 V HA 0.382 4.505 4.120 0.004 0.000 0.301 30 V C 1.923 178.030 176.094 0.021 0.000 1.026 30 V CA 2.182 64.493 62.300 0.019 0.000 1.137 30 V CB -0.039 31.802 31.823 0.030 0.000 0.917 30 V HN 2.808 nan 8.190 nan 0.000 0.484 31 G N 3.863 112.680 108.800 0.028 0.000 2.552 31 G HA2 0.311 4.274 3.960 0.004 0.000 0.265 31 G HA3 0.311 4.274 3.960 0.004 0.000 0.265 31 G C 0.302 175.200 174.900 -0.003 0.000 1.234 31 G CA -0.401 44.711 45.100 0.019 0.000 0.944 31 G HN 2.432 nan 8.290 nan 0.000 0.568 32 G N -1.216 107.544 108.800 -0.065 0.000 2.158 32 G HA2 0.695 4.658 3.960 0.004 0.000 0.238 32 G HA3 0.695 4.658 3.960 0.004 0.000 0.238 32 G C -0.783 173.915 174.900 -0.337 0.000 1.723 32 G CA 0.571 45.510 45.100 -0.270 0.000 0.911 32 G HN 1.891 nan 8.290 nan 0.000 0.741 33 R N 1.236 121.461 120.500 -0.458 0.000 2.799 33 R HA 0.921 5.264 4.340 0.004 0.000 0.270 33 R C 0.648 176.874 176.300 -0.124 0.000 1.010 33 R CA -0.247 55.743 56.100 -0.184 0.000 0.916 33 R CB 1.629 31.891 30.300 -0.063 0.000 1.228 33 R HN 2.514 nan 8.270 nan 0.000 0.469 34 G N 0.671 109.505 108.800 0.057 0.000 2.741 34 G HA2 -0.219 3.743 3.960 0.004 0.000 0.222 34 G HA3 -0.219 3.743 3.960 0.004 0.000 0.222 34 G C -0.911 174.114 174.900 0.208 0.000 1.364 34 G CA -0.301 44.861 45.100 0.103 0.000 0.866 34 G HN 0.662 nan 8.290 nan 0.000 0.555 35 S N 3.134 118.903 115.700 0.115 0.000 2.523 35 S HA 0.560 5.033 4.470 0.004 0.000 0.275 35 S C -1.673 172.960 174.600 0.055 0.000 1.281 35 S CA -0.319 57.925 58.200 0.073 0.000 1.050 35 S CB 1.458 64.669 63.200 0.018 0.000 0.937 35 S HN 0.713 nan 8.310 nan 0.000 0.492 36 P HA 0.115 nan 4.420 nan 0.000 0.268 36 P C 0.277 177.491 177.300 -0.143 0.000 1.205 36 P CA -0.333 62.750 63.100 -0.028 0.000 0.771 36 P CB 0.659 32.289 31.700 -0.116 0.000 0.858 37 K N 1.411 121.630 120.400 -0.302 0.000 2.228 37 K HA -0.017 4.305 4.320 0.004 0.000 0.202 37 K C 0.783 177.126 176.600 -0.428 0.000 1.051 37 K CA 1.379 57.319 56.287 -0.579 0.000 0.960 37 K CB -0.147 31.549 32.500 -1.340 0.000 0.743 37 K HN 0.705 nan 8.250 nan 0.000 0.458 38 D N -3.232 117.027 120.400 -0.236 0.000 2.992 38 D HA 0.178 4.821 4.640 0.004 0.000 0.349 38 D C 0.571 176.866 176.300 -0.007 0.000 1.393 38 D CA -0.032 53.927 54.000 -0.069 0.000 0.887 38 D CB -0.066 40.750 40.800 0.027 0.000 1.447 38 D HN -0.172 nan 8.370 nan 0.000 0.524 39 A N -0.199 122.639 122.820 0.030 0.000 1.877 39 A HA -0.072 4.251 4.320 0.004 0.000 0.216 39 A C 1.994 179.612 177.584 0.055 0.000 1.186 39 A CA 2.743 54.801 52.037 0.035 0.000 0.620 39 A CB -1.445 17.582 19.000 0.045 0.000 0.822 39 A HN 0.601 nan 8.150 nan 0.000 0.443 40 T N -0.147 114.436 114.554 0.049 0.000 2.665 40 T HA -0.183 4.170 4.350 0.004 0.000 0.268 40 T C 1.708 176.440 174.700 0.054 0.000 1.035 40 T CA 1.861 63.952 62.100 -0.014 0.000 1.151 40 T CB -0.440 68.206 68.868 -0.371 0.000 0.862 40 T HN 0.566 nan 8.240 nan 0.000 0.438 41 D N 0.324 120.787 120.400 0.104 0.000 2.219 41 D HA -0.022 4.621 4.640 0.004 0.000 0.205 41 D C 2.306 178.652 176.300 0.078 0.000 0.970 41 D CA 0.785 54.876 54.000 0.152 0.000 0.851 41 D CB -0.103 40.748 40.800 0.085 0.000 0.943 41 D HN 0.218 nan 8.370 nan 0.000 0.488 42 R N -0.857 119.661 120.500 0.030 0.000 2.148 42 R HA -0.018 4.324 4.340 0.004 0.000 0.223 42 R C 2.305 178.610 176.300 0.009 0.000 1.088 42 R CA 0.777 56.865 56.100 -0.020 0.000 0.985 42 R CB -0.194 30.091 30.300 -0.025 0.000 0.880 42 R HN 0.263 nan 8.270 nan 0.000 0.451 43 c N -0.613 118.033 118.600 0.076 0.000 2.429 43 c HA -0.156 4.417 4.570 0.004 0.000 0.277 43 c C 2.744 176.858 174.090 0.039 0.000 1.262 43 c CA 0.406 56.766 56.329 0.052 0.000 1.733 43 c CB -0.825 41.785 42.510 0.166 0.000 2.010 43 c HN 0.642 nan 8.230 nan 0.000 0.483 44 c N -0.025 118.670 118.600 0.160 0.000 2.440 44 c HA -0.048 4.525 4.570 0.004 0.000 0.278 44 c C 2.716 176.862 174.090 0.092 0.000 1.295 44 c CA 0.668 57.094 56.329 0.162 0.000 1.738 44 c CB -1.381 41.282 42.510 0.255 0.000 1.987 44 c HN 0.534 nan 8.230 nan 0.000 0.492 45 V N 1.132 121.048 119.914 0.004 0.000 2.343 45 V HA -0.236 3.887 4.120 0.004 0.000 0.247 45 V C 2.537 178.601 176.094 -0.051 0.000 1.051 45 V CA 2.612 64.851 62.300 -0.102 0.000 1.036 45 V CB -1.122 30.538 31.823 -0.272 0.000 0.654 45 V HN 0.603 nan 8.190 nan 0.000 0.451 46 T N -1.583 112.948 114.554 -0.039 0.000 2.746 46 T HA -0.228 4.125 4.350 0.004 0.000 0.267 46 T C 1.852 176.539 174.700 -0.021 0.000 1.039 46 T CA 1.667 63.745 62.100 -0.036 0.000 1.142 46 T CB -0.416 68.427 68.868 -0.042 0.000 0.866 46 T HN 0.603 nan 8.240 nan 0.000 0.444 47 H N 0.939 119.919 119.070 -0.150 0.000 2.353 47 H HA -0.114 4.445 4.556 0.005 0.000 0.300 47 H C 1.791 176.966 175.328 -0.254 0.000 1.090 47 H CA 1.522 57.424 56.048 -0.244 0.000 1.327 47 H CB 0.066 29.642 29.762 -0.310 0.000 1.383 47 H HN 0.254 nan 8.280 nan 0.000 0.508 48 D N -0.020 120.300 120.400 -0.134 0.000 2.104 48 D HA -0.155 4.488 4.640 0.004 0.000 0.194 48 D C 2.497 178.754 176.300 -0.071 0.000 0.994 48 D CA 1.197 55.124 54.000 -0.121 0.000 0.830 48 D CB -0.767 40.036 40.800 0.005 0.000 0.959 48 D HN 0.350 nan 8.370 nan 0.000 0.452 49 c N 0.006 118.576 118.600 -0.049 0.000 2.425 49 c HA -0.129 4.443 4.570 0.004 0.000 0.277 49 c C 3.027 177.097 174.090 -0.033 0.000 1.280 49 c CA 0.045 56.356 56.329 -0.030 0.000 1.744 49 c CB -0.969 41.522 42.510 -0.032 0.000 1.989 49 c HN 0.487 nan 8.230 nan 0.000 0.491 50 c N -0.434 118.130 118.600 -0.060 0.000 2.425 50 c HA -0.124 4.448 4.570 0.004 0.000 0.277 50 c C 2.522 176.633 174.090 0.034 0.000 1.280 50 c CA 0.916 57.219 56.329 -0.043 0.000 1.744 50 c CB -1.404 41.061 42.510 -0.076 0.000 1.989 50 c HN 0.672 nan 8.230 nan 0.000 0.491 51 Y N 1.274 121.408 120.300 -0.277 0.000 2.457 51 Y HA 0.069 4.621 4.550 0.003 0.000 0.292 51 Y C 2.531 178.344 175.900 -0.144 0.000 1.125 51 Y CA 1.465 59.416 58.100 -0.247 0.000 1.254 51 Y CB -0.829 37.457 38.460 -0.290 0.000 1.012 51 Y HN 0.439 nan 8.280 nan 0.000 0.555 52 K N 0.610 121.037 120.400 0.045 0.000 2.103 52 K HA -0.076 4.247 4.320 0.004 0.000 0.204 52 K C 2.127 178.717 176.600 -0.015 0.000 1.052 52 K CA 1.239 57.532 56.287 0.012 0.000 0.945 52 K CB -0.620 31.886 32.500 0.010 0.000 0.722 52 K HN 0.324 nan 8.250 nan 0.000 0.443 53 R N -0.510 119.975 120.500 -0.024 0.000 2.073 53 R HA -0.009 4.334 4.340 0.004 0.000 0.234 53 R C 2.290 178.556 176.300 -0.057 0.000 1.134 53 R CA 1.323 57.401 56.100 -0.037 0.000 0.952 53 R CB -0.500 29.776 30.300 -0.041 0.000 0.850 53 R HN 0.273 nan 8.270 nan 0.000 0.433 54 L N 1.243 122.415 121.223 -0.086 0.000 2.012 54 L HA -0.189 4.154 4.340 0.004 0.000 0.210 54 L C 2.085 178.894 176.870 -0.103 0.000 1.073 54 L CA 1.777 56.542 54.840 -0.125 0.000 0.748 54 L CB -0.698 41.224 42.059 -0.229 0.000 0.891 54 L HN 0.186 nan 8.230 nan 0.000 0.431 55 E N -0.409 119.736 120.200 -0.091 0.000 2.031 55 E HA -0.259 4.094 4.350 0.004 0.000 0.193 55 E C 2.276 178.853 176.600 -0.038 0.000 0.994 55 E CA 1.628 57.992 56.400 -0.060 0.000 0.800 55 E CB -0.251 29.426 29.700 -0.038 0.000 0.752 55 E HN 0.513 nan 8.360 nan 0.000 0.447 56 K N 1.551 121.932 120.400 -0.030 0.000 2.362 56 K HA -0.151 4.171 4.320 0.004 0.000 0.202 56 K C 1.822 178.407 176.600 -0.025 0.000 1.045 56 K CA 1.679 57.953 56.287 -0.022 0.000 0.936 56 K CB -0.674 31.815 32.500 -0.018 0.000 0.747 56 K HN 0.044 nan 8.250 nan 0.000 0.467 57 R N -1.517 118.962 120.500 -0.035 0.000 2.362 57 R HA 0.141 4.483 4.340 0.004 0.000 0.227 57 R C 1.116 177.396 176.300 -0.033 0.000 0.905 57 R CA 0.880 56.959 56.100 -0.034 0.000 1.067 57 R CB 0.146 30.420 30.300 -0.043 0.000 1.078 57 R HN 0.539 nan 8.270 nan 0.000 0.516 58 G N 0.452 109.233 108.800 -0.033 0.000 2.157 58 G HA2 -0.252 3.710 3.960 0.004 0.000 0.248 58 G HA3 -0.252 3.710 3.960 0.004 0.000 0.248 58 G C 0.083 174.962 174.900 -0.035 0.000 0.979 58 G CA 0.104 45.188 45.100 -0.027 0.000 0.650 58 G HN 0.339 nan 8.290 nan 0.000 0.529 59 c N 1.152 119.718 118.600 -0.057 0.000 2.539 59 c HA 0.691 5.264 4.570 0.004 0.000 0.392 59 c C 1.609 175.644 174.090 -0.091 0.000 1.269 59 c CA 0.190 56.475 56.329 -0.073 0.000 2.250 59 c CB 0.568 43.018 42.510 -0.100 0.000 2.584 59 c HN 0.812 nan 8.230 nan 0.000 0.589 60 G N 1.553 110.308 108.800 -0.075 0.000 2.572 60 G HA2 0.486 4.449 3.960 0.004 0.000 0.261 60 G HA3 0.486 4.449 3.960 0.004 0.000 0.261 60 G C 0.616 175.396 174.900 -0.200 0.000 1.197 60 G CA 0.545 45.601 45.100 -0.074 0.000 0.870 60 G HN 0.857 nan 8.290 nan 0.000 0.548 61 T N -1.756 112.641 114.554 -0.262 0.000 3.426 61 T HA 0.167 4.520 4.350 0.004 0.000 0.195 61 T C 1.814 176.295 174.700 -0.364 0.000 0.963 61 T CA 0.057 61.833 62.100 -0.541 0.000 1.154 61 T CB -0.022 68.352 68.868 -0.824 0.000 1.377 61 T HN 0.333 nan 8.240 nan 0.000 0.342 62 K N 0.888 121.068 120.400 -0.367 0.000 2.211 62 K HA 0.142 4.465 4.320 0.004 0.000 0.203 62 K C 0.792 177.098 176.600 -0.491 0.000 1.050 62 K CA 1.209 57.231 56.287 -0.441 0.000 0.945 62 K CB -0.272 31.762 32.500 -0.776 0.000 0.732 62 K HN 0.445 nan 8.250 nan 0.000 0.451 63 F N 0.654 120.619 119.950 0.025 0.000 2.750 63 F HA 0.213 4.742 4.527 0.004 0.000 0.297 63 F C -0.036 175.769 175.800 0.008 0.000 1.138 63 F CA -0.911 57.101 58.000 0.021 0.000 1.346 63 F CB 0.522 39.532 39.000 0.017 0.000 0.965 63 F HN -0.116 nan 8.300 nan 0.000 0.514 64 L N 1.577 122.861 121.223 0.102 0.000 2.316 64 L HA 0.478 4.820 4.340 0.004 0.000 0.280 64 L C 0.432 177.356 176.870 0.090 0.000 1.006 64 L CA -0.783 54.107 54.840 0.084 0.000 0.836 64 L CB 0.782 42.865 42.059 0.041 0.000 1.221 64 L HN 0.090 nan 8.230 nan 0.000 0.418 65 S N 4.022 119.758 115.700 0.060 0.000 2.584 65 S HA 0.507 4.980 4.470 0.004 0.000 0.270 65 S C -0.465 174.184 174.600 0.083 0.000 1.346 65 S CA 0.076 58.273 58.200 -0.005 0.000 1.018 65 S CB 0.549 63.743 63.200 -0.009 0.000 0.899 65 S HN 0.706 nan 8.310 nan 0.000 0.542 66 Y N -1.752 118.600 120.300 0.088 0.000 2.638 66 Y HA 0.755 5.308 4.550 0.004 0.000 0.335 66 Y C -1.169 174.812 175.900 0.135 0.000 1.155 66 Y CA -1.510 56.645 58.100 0.092 0.000 1.046 66 Y CB 0.877 39.386 38.460 0.082 0.000 1.303 66 Y HN 0.678 nan 8.280 nan 0.000 0.460 67 K N 2.009 122.628 120.400 0.364 0.000 2.203 67 K HA 0.734 5.057 4.320 0.004 0.000 0.251 67 K C -1.712 175.129 176.600 0.400 0.000 0.944 67 K CA -0.729 55.701 56.287 0.238 0.000 0.829 67 K CB 2.234 34.795 32.500 0.102 0.000 1.125 67 K HN 0.695 nan 8.250 nan 0.000 0.430 68 F N -1.651 118.397 119.950 0.164 0.000 2.628 68 F HA 0.504 5.034 4.527 0.005 0.000 0.309 68 F C -0.795 175.058 175.800 0.088 0.000 1.108 68 F CA -0.950 57.135 58.000 0.140 0.000 0.971 68 F CB 1.349 40.473 39.000 0.206 0.000 1.279 68 F HN 0.467 nan 8.300 nan 0.000 0.441 69 S N 2.622 118.451 115.700 0.215 0.000 2.664 69 S HA 0.822 5.294 4.470 0.004 0.000 0.304 69 S C -1.352 173.384 174.600 0.228 0.000 1.099 69 S CA -0.558 57.693 58.200 0.086 0.000 1.003 69 S CB 1.809 65.043 63.200 0.056 0.000 1.092 69 S HN 1.197 nan 8.310 nan 0.000 0.525 70 N N 0.248 119.036 118.700 0.146 0.000 2.331 70 N HA 0.299 5.042 4.740 0.004 0.000 0.280 70 N C -1.902 173.662 175.510 0.091 0.000 1.155 70 N CA -0.743 52.407 53.050 0.167 0.000 0.822 70 N CB 1.616 40.250 38.487 0.245 0.000 1.619 70 N HN 0.448 nan 8.380 nan 0.000 0.476 71 S N 0.546 116.291 115.700 0.075 0.000 2.328 71 S HA 0.610 5.083 4.470 0.004 0.000 0.204 71 S C 0.976 175.604 174.600 0.046 0.000 1.475 71 S CA 0.107 58.336 58.200 0.049 0.000 1.148 71 S CB 0.042 63.265 63.200 0.038 0.000 1.077 71 S HN 1.144 nan 8.310 nan 0.000 0.479 72 G N 2.895 111.724 108.800 0.049 0.000 2.609 72 G HA2 -0.333 3.629 3.960 0.004 0.000 0.288 72 G HA3 -0.333 3.629 3.960 0.004 0.000 0.288 72 G C 1.077 176.008 174.900 0.052 0.000 1.211 72 G CA 0.470 45.595 45.100 0.043 0.000 0.963 72 G HN 0.691 nan 8.290 nan 0.000 0.541 73 S N 1.130 116.853 115.700 0.038 0.000 2.517 73 S HA 0.453 4.926 4.470 0.004 0.000 0.214 73 S C 1.471 176.088 174.600 0.029 0.000 0.991 73 S CA 1.622 59.842 58.200 0.032 0.000 0.906 73 S CB -0.310 62.900 63.200 0.016 0.000 0.789 73 S HN 1.500 nan 8.310 nan 0.000 0.513 74 R N 0.962 121.483 120.500 0.035 0.000 2.389 74 R HA 0.602 4.945 4.340 0.004 0.000 0.295 74 R C -0.720 175.614 176.300 0.056 0.000 1.075 74 R CA -0.028 56.090 56.100 0.031 0.000 1.005 74 R CB -0.621 29.696 30.300 0.028 0.000 0.987 74 R HN 0.312 nan 8.270 nan 0.000 0.452 75 I N 1.772 122.363 120.570 0.035 0.000 2.378 75 I HA 0.392 4.564 4.170 0.004 0.000 0.291 75 I C -0.019 176.132 176.117 0.057 0.000 0.992 75 I CA -0.445 60.889 61.300 0.058 0.000 1.154 75 I CB 2.453 40.414 38.000 -0.065 0.000 1.315 75 I HN 0.693 nan 8.210 nan 0.000 0.448 76 T N 4.903 119.536 114.554 0.132 0.000 2.815 76 T HA 0.301 4.654 4.350 0.004 0.000 0.289 76 T C -0.440 174.352 174.700 0.153 0.000 1.000 76 T CA -0.352 61.809 62.100 0.101 0.000 0.958 76 T CB 0.609 69.528 68.868 0.085 0.000 0.944 76 T HN 0.472 nan 8.240 nan 0.000 0.442 77 c N 3.731 122.386 118.600 0.092 0.000 2.576 77 c HA 0.645 5.218 4.570 0.004 0.000 0.401 77 c C 1.545 175.693 174.090 0.097 0.000 1.314 77 c CA -0.674 55.720 56.329 0.108 0.000 1.855 77 c CB -1.189 41.319 42.510 -0.003 0.000 2.537 77 c HN 1.037 nan 8.230 nan 0.000 0.578 78 A N 3.516 126.416 122.820 0.134 0.000 2.386 78 A HA 0.556 4.878 4.320 0.004 0.000 0.246 78 A C 0.528 178.148 177.584 0.059 0.000 1.089 78 A CA -0.106 51.984 52.037 0.090 0.000 0.790 78 A CB 0.091 19.148 19.000 0.095 0.000 1.042 78 A HN 1.058 nan 8.150 nan 0.000 0.497 79 K N 0.958 121.383 120.400 0.041 0.000 2.379 79 K HA 0.503 4.826 4.320 0.004 0.000 0.284 79 K C 0.158 176.777 176.600 0.031 0.000 1.044 79 K CA 0.454 56.757 56.287 0.027 0.000 0.974 79 K CB -0.325 32.186 32.500 0.019 0.000 0.962 79 K HN 1.044 nan 8.250 nan 0.000 0.474 80 Q N -0.177 119.639 119.800 0.026 0.000 2.813 80 Q HA 0.309 4.652 4.340 0.004 0.000 0.338 80 Q C -1.285 174.725 176.000 0.017 0.000 0.785 80 Q CA -0.806 55.015 55.803 0.030 0.000 0.834 80 Q CB 0.390 29.161 28.738 0.055 0.000 1.329 80 Q HN 0.625 nan 8.270 nan 0.000 0.511 81 D N 0.337 120.748 120.400 0.019 0.000 2.423 81 D HA 0.083 4.726 4.640 0.004 0.000 0.238 81 D C 0.612 176.910 176.300 -0.004 0.000 1.142 81 D CA 0.783 54.788 54.000 0.008 0.000 0.884 81 D CB 1.317 42.123 40.800 0.011 0.000 1.199 81 D HN 0.555 nan 8.370 nan 0.000 0.438 82 S N 1.737 117.429 115.700 -0.013 0.000 2.412 82 S HA -0.314 4.158 4.470 0.004 0.000 0.246 82 S C 2.017 176.595 174.600 -0.037 0.000 1.073 82 S CA 1.736 59.921 58.200 -0.025 0.000 1.186 82 S CB -0.586 62.599 63.200 -0.024 0.000 1.084 82 S HN 0.763 nan 8.310 nan 0.000 0.434 83 c N 1.109 119.688 118.600 -0.035 0.000 2.388 83 c HA -0.084 4.489 4.570 0.004 0.000 0.277 83 c C 2.697 176.754 174.090 -0.054 0.000 1.210 83 c CA 1.051 57.349 56.329 -0.051 0.000 1.743 83 c CB -1.480 41.005 42.510 -0.041 0.000 2.047 83 c HN 0.607 nan 8.230 nan 0.000 0.458 84 R N 0.403 120.896 120.500 -0.011 0.000 2.127 84 R HA -0.137 4.206 4.340 0.004 0.000 0.238 84 R C 2.447 178.725 176.300 -0.036 0.000 1.134 84 R CA 1.547 57.664 56.100 0.029 0.000 0.975 84 R CB -0.515 29.840 30.300 0.091 0.000 0.865 84 R HN 0.552 nan 8.270 nan 0.000 0.447 85 S N 0.709 116.381 115.700 -0.046 0.000 2.345 85 S HA -0.168 4.305 4.470 0.004 0.000 0.220 85 S C 1.935 176.459 174.600 -0.127 0.000 1.031 85 S CA 1.144 59.302 58.200 -0.071 0.000 0.996 85 S CB 0.060 63.234 63.200 -0.043 0.000 0.882 85 S HN 0.315 nan 8.310 nan 0.000 0.445 86 Q N -0.030 119.700 119.800 -0.117 0.000 2.050 86 Q HA -0.103 4.240 4.340 0.004 0.000 0.202 86 Q C 2.231 178.113 176.000 -0.195 0.000 0.980 86 Q CA 1.526 57.248 55.803 -0.134 0.000 0.840 86 Q CB -0.354 28.317 28.738 -0.113 0.000 0.898 86 Q HN 0.475 nan 8.270 nan 0.000 0.424 87 L N 0.638 121.726 121.223 -0.225 0.000 1.971 87 L HA -0.241 4.102 4.340 0.004 0.000 0.215 87 L C 2.428 179.005 176.870 -0.487 0.000 1.072 87 L CA 1.957 56.617 54.840 -0.300 0.000 0.758 87 L CB -1.199 40.735 42.059 -0.208 0.000 0.889 87 L HN 0.387 nan 8.230 nan 0.000 0.433 88 c N 0.038 118.192 118.600 -0.744 0.000 2.385 88 c HA -0.208 4.364 4.570 0.004 0.000 0.275 88 c C 2.776 176.549 174.090 -0.529 0.000 1.207 88 c CA 1.448 57.130 56.329 -1.078 0.000 1.760 88 c CB -1.012 41.069 42.510 -0.715 0.000 2.051 88 c HN 0.652 nan 8.230 nan 0.000 0.467 89 E N -0.361 119.650 120.200 -0.316 0.000 2.106 89 E HA -0.147 4.206 4.350 0.004 0.000 0.192 89 E C 2.293 178.790 176.600 -0.171 0.000 0.984 89 E CA 1.397 57.675 56.400 -0.203 0.000 0.806 89 E CB -0.762 28.853 29.700 -0.141 0.000 0.750 89 E HN 0.771 nan 8.360 nan 0.000 0.458 90 c N 1.299 119.802 118.600 -0.161 0.000 2.413 90 c HA -0.158 4.414 4.570 0.004 0.000 0.277 90 c C 2.316 176.381 174.090 -0.041 0.000 1.228 90 c CA 0.919 57.206 56.329 -0.070 0.000 1.731 90 c CB -0.818 41.676 42.510 -0.027 0.000 2.042 90 c HN 0.414 nan 8.230 nan 0.000 0.468 91 D N 0.370 120.677 120.400 -0.155 0.000 2.104 91 D HA -0.151 4.492 4.640 0.004 0.000 0.194 91 D C 2.142 178.354 176.300 -0.147 0.000 0.994 91 D CA 1.237 55.056 54.000 -0.302 0.000 0.830 91 D CB -0.512 40.080 40.800 -0.345 0.000 0.959 91 D HN 0.550 nan 8.370 nan 0.000 0.452 92 K N 0.505 120.790 120.400 -0.191 0.000 2.147 92 K HA -0.093 4.229 4.320 0.004 0.000 0.205 92 K C 1.913 178.414 176.600 -0.165 0.000 1.049 92 K CA 1.244 57.423 56.287 -0.179 0.000 0.936 92 K CB -0.017 32.372 32.500 -0.185 0.000 0.722 92 K HN 0.058 nan 8.250 nan 0.000 0.446 93 A N 1.120 123.847 122.820 -0.156 0.000 1.873 93 A HA -0.046 4.277 4.320 0.004 0.000 0.215 93 A C 2.367 179.808 177.584 -0.237 0.000 1.186 93 A CA 1.693 53.639 52.037 -0.152 0.000 0.616 93 A CB -0.852 18.082 19.000 -0.110 0.000 0.823 93 A HN 0.471 nan 8.150 nan 0.000 0.442 94 A N -0.229 122.399 122.820 -0.319 0.000 1.933 94 A HA 0.185 4.508 4.320 0.004 0.000 0.218 94 A C 2.451 179.504 177.584 -0.885 0.000 1.175 94 A CA 2.007 53.649 52.037 -0.657 0.000 0.628 94 A CB -0.894 17.585 19.000 -0.868 0.000 0.814 94 A HN 1.036 nan 8.150 nan 0.000 0.444 95 A N -0.436 122.094 122.820 -0.485 0.000 1.968 95 A HA -0.032 4.291 4.320 0.004 0.000 0.217 95 A C 2.351 179.779 177.584 -0.261 0.000 1.169 95 A CA 2.252 54.053 52.037 -0.395 0.000 0.638 95 A CB -1.015 17.865 19.000 -0.200 0.000 0.812 95 A HN 0.714 nan 8.150 nan 0.000 0.446 96 T N -4.276 110.150 114.554 -0.213 0.000 3.035 96 T HA -0.104 4.249 4.350 0.004 0.000 0.259 96 T C 1.895 176.533 174.700 -0.103 0.000 1.078 96 T CA 1.026 63.051 62.100 -0.124 0.000 1.132 96 T CB -0.965 67.843 68.868 -0.099 0.000 0.900 96 T HN 0.402 nan 8.240 nan 0.000 0.480 97 c N 0.317 118.818 118.600 -0.166 0.000 2.440 97 c HA 0.149 4.722 4.570 0.004 0.000 0.278 97 c C 2.330 176.442 174.090 0.037 0.000 1.295 97 c CA 0.157 56.428 56.329 -0.097 0.000 1.738 97 c CB -1.822 40.591 42.510 -0.161 0.000 1.987 97 c HN 0.627 nan 8.230 nan 0.000 0.492 98 F N 1.061 120.903 119.950 -0.181 0.000 2.102 98 F HA -0.091 4.439 4.527 0.004 0.000 0.298 98 F C 2.705 178.449 175.800 -0.094 0.000 1.105 98 F CA 0.883 58.761 58.000 -0.203 0.000 1.239 98 F CB -0.514 38.204 39.000 -0.469 0.000 0.991 98 F HN 0.303 nan 8.300 nan 0.000 0.474 99 A N 1.364 124.244 122.820 0.100 0.000 1.883 99 A HA -0.250 4.072 4.320 0.004 0.000 0.217 99 A C 2.024 179.633 177.584 0.041 0.000 1.186 99 A CA 1.951 54.016 52.037 0.048 0.000 0.624 99 A CB -0.896 18.107 19.000 0.006 0.000 0.822 99 A HN 0.508 nan 8.150 nan 0.000 0.444 100 R N -1.103 119.416 120.500 0.031 0.000 2.316 100 R HA 0.088 4.431 4.340 0.004 0.000 0.202 100 R C 0.321 176.647 176.300 0.044 0.000 1.029 100 R CA 1.292 57.408 56.100 0.026 0.000 1.018 100 R CB -0.255 30.051 30.300 0.010 0.000 0.888 100 R HN 0.349 nan 8.270 nan 0.000 0.471 101 N N 0.833 119.575 118.700 0.072 0.000 2.200 101 N HA 0.027 4.770 4.740 0.004 0.000 0.224 101 N C 0.362 175.935 175.510 0.105 0.000 1.179 101 N CA 0.017 53.118 53.050 0.084 0.000 0.877 101 N CB 0.823 39.367 38.487 0.095 0.000 1.072 101 N HN 0.288 nan 8.380 nan 0.000 0.519 102 K N 0.960 121.415 120.400 0.092 0.000 2.280 102 K HA -0.070 4.253 4.320 0.004 0.000 0.202 102 K C 1.663 178.320 176.600 0.096 0.000 1.047 102 K CA 1.399 57.738 56.287 0.087 0.000 0.942 102 K CB 0.157 32.676 32.500 0.031 0.000 0.739 102 K HN 0.155 nan 8.250 nan 0.000 0.457 103 T N -2.635 111.966 114.554 0.078 0.000 3.035 103 T HA -0.072 4.281 4.350 0.004 0.000 0.268 103 T C 1.557 176.313 174.700 0.093 0.000 1.109 103 T CA 1.310 63.452 62.100 0.071 0.000 1.119 103 T CB -0.217 68.680 68.868 0.049 0.000 0.900 103 T HN 0.273 nan 8.240 nan 0.000 0.503 104 T N -2.425 112.198 114.554 0.115 0.000 3.044 104 T HA 0.240 4.593 4.350 0.004 0.000 0.260 104 T C 0.289 175.094 174.700 0.174 0.000 1.019 104 T CA -0.794 61.380 62.100 0.123 0.000 0.921 104 T CB -0.870 68.060 68.868 0.104 0.000 1.053 104 T HN 0.426 nan 8.240 nan 0.000 0.533 105 Y N 3.711 124.048 120.300 0.061 0.000 2.834 105 Y HA 0.201 4.754 4.550 0.005 0.000 0.355 105 Y C 0.123 176.109 175.900 0.143 0.000 1.287 105 Y CA -0.551 57.593 58.100 0.072 0.000 1.647 105 Y CB -0.148 38.282 38.460 -0.049 0.000 1.221 105 Y HN 0.119 nan 8.280 nan 0.000 0.519 106 N N 6.148 124.824 118.700 -0.040 0.000 2.439 106 N HA 0.060 4.803 4.740 0.004 0.000 0.249 106 N C 0.764 176.077 175.510 -0.328 0.000 1.003 106 N CA -0.204 52.763 53.050 -0.138 0.000 0.942 106 N CB 1.196 39.545 38.487 -0.231 0.000 1.115 106 N HN 0.813 nan 8.380 nan 0.000 0.505 107 K N 2.899 123.202 120.400 -0.162 0.000 2.286 107 K HA -0.185 4.137 4.320 0.004 0.000 0.203 107 K C 1.513 177.996 176.600 -0.195 0.000 1.045 107 K CA 1.296 57.524 56.287 -0.099 0.000 0.935 107 K CB 0.190 32.713 32.500 0.039 0.000 0.737 107 K HN 0.494 nan 8.250 nan 0.000 0.460 108 K N -0.419 119.781 120.400 -0.334 0.000 2.211 108 K HA -0.188 4.135 4.320 0.004 0.000 0.204 108 K C 1.082 177.483 176.600 -0.333 0.000 1.047 108 K CA 1.575 57.636 56.287 -0.377 0.000 0.935 108 K CB -0.018 32.130 32.500 -0.586 0.000 0.728 108 K HN 0.357 nan 8.250 nan 0.000 0.452 109 Y N -0.361 119.733 120.300 -0.343 0.000 2.497 109 Y HA 0.036 4.590 4.550 0.005 0.000 0.265 109 Y C 2.377 177.853 175.900 -0.707 0.000 1.111 109 Y CA -0.127 57.628 58.100 -0.574 0.000 1.288 109 Y CB 0.115 37.912 38.460 -1.104 0.000 1.082 109 Y HN 0.150 nan 8.280 nan 0.000 0.536 110 Q N 0.834 120.329 119.800 -0.507 0.000 2.082 110 Q HA -0.257 4.086 4.340 0.004 0.000 0.211 110 Q C -0.021 175.695 176.000 -0.475 0.000 1.002 110 Q CA 2.093 57.635 55.803 -0.435 0.000 0.868 110 Q CB -0.239 28.262 28.738 -0.394 0.000 0.931 110 Q HN 0.630 nan 8.270 nan 0.000 0.414 111 Y N -0.844 119.488 120.300 0.054 0.000 2.764 111 Y HA 0.201 4.753 4.550 0.004 0.000 0.350 111 Y C -1.116 174.834 175.900 0.083 0.000 0.982 111 Y CA -0.853 57.284 58.100 0.060 0.000 1.431 111 Y CB 0.194 38.625 38.460 -0.049 0.000 1.326 111 Y HN 0.110 nan 8.280 nan 0.000 0.550 112 Y N 1.756 122.090 120.300 0.056 0.000 2.674 112 Y HA 0.115 4.667 4.550 0.004 0.000 0.354 112 Y C 0.943 176.895 175.900 0.088 0.000 1.089 112 Y CA -0.415 57.731 58.100 0.076 0.000 1.444 112 Y CB 0.290 38.762 38.460 0.020 0.000 1.187 112 Y HN 0.210 nan 8.280 nan 0.000 0.523 113 S N 4.578 120.219 115.700 -0.099 0.000 2.544 113 S HA -0.067 4.406 4.470 0.004 0.000 0.290 113 S C 1.058 175.557 174.600 -0.167 0.000 1.276 113 S CA -0.499 57.606 58.200 -0.158 0.000 1.075 113 S CB 0.246 63.231 63.200 -0.357 0.000 0.849 113 S HN 0.839 nan 8.310 nan 0.000 0.494 114 N N 3.975 122.654 118.700 -0.035 0.000 2.573 114 N HA -0.033 4.710 4.740 0.004 0.000 0.187 114 N C 1.737 177.206 175.510 -0.069 0.000 1.107 114 N CA 1.145 54.198 53.050 0.005 0.000 0.918 114 N CB -0.380 38.115 38.487 0.013 0.000 0.966 114 N HN 0.810 nan 8.380 nan 0.000 0.448 115 K N -0.117 120.144 120.400 -0.232 0.000 2.432 115 K HA 0.020 4.343 4.320 0.004 0.000 0.196 115 K C 1.067 177.570 176.600 -0.162 0.000 1.038 115 K CA 0.845 56.997 56.287 -0.225 0.000 0.986 115 K CB -0.928 31.388 32.500 -0.307 0.000 0.782 115 K HN 0.579 nan 8.250 nan 0.000 0.485 116 H N -1.690 117.357 119.070 -0.038 0.000 2.520 116 H HA 0.265 4.824 4.556 0.005 0.000 0.284 116 H C -0.365 175.070 175.328 0.177 0.000 1.037 116 H CA -0.921 55.113 56.048 -0.023 0.000 1.168 116 H CB 0.266 29.863 29.762 -0.275 0.000 1.497 116 H HN 0.325 nan 8.280 nan 0.000 0.547 117 c N 3.048 121.798 118.600 0.251 0.000 2.330 117 c HA 0.506 5.079 4.570 0.004 0.000 0.344 117 c C 0.574 174.736 174.090 0.120 0.000 1.273 117 c CA -0.526 55.934 56.329 0.218 0.000 1.879 117 c CB -0.272 42.317 42.510 0.131 0.000 2.376 117 c HN 0.694 nan 8.230 nan 0.000 0.534 118 R N 2.561 123.125 120.500 0.106 0.000 2.766 118 R HA 0.828 5.171 4.340 0.004 0.000 0.270 118 R C -0.157 176.180 176.300 0.061 0.000 1.035 118 R CA -0.023 56.121 56.100 0.074 0.000 0.911 118 R CB 0.941 31.285 30.300 0.073 0.000 1.243 118 R HN 1.296 nan 8.270 nan 0.000 0.460 119 G N 0.394 109.224 108.800 0.050 0.000 2.549 119 G HA2 -0.096 3.867 3.960 0.004 0.000 0.404 119 G HA3 -0.096 3.867 3.960 0.004 0.000 0.404 119 G C -0.827 174.099 174.900 0.043 0.000 1.292 119 G CA -0.438 44.687 45.100 0.042 0.000 0.935 119 G HN 1.232 nan 8.290 nan 0.000 0.512 120 S N -0.708 115.013 115.700 0.035 0.000 2.533 120 S HA 0.541 5.014 4.470 0.004 0.000 0.282 120 S C 0.369 174.999 174.600 0.051 0.000 1.304 120 S CA 0.676 58.897 58.200 0.035 0.000 1.063 120 S CB 1.290 64.502 63.200 0.021 0.000 0.881 120 S HN 1.217 nan 8.310 nan 0.000 0.493 121 T N 5.310 119.900 114.554 0.061 0.000 2.743 121 T HA 0.404 4.757 4.350 0.004 0.000 0.293 121 T C -2.268 172.459 174.700 0.045 0.000 0.945 121 T CA -0.857 61.301 62.100 0.097 0.000 1.030 121 T CB 0.366 69.302 68.868 0.113 0.000 0.912 121 T HN 0.545 nan 8.240 nan 0.000 0.483 122 P HA 0.337 nan 4.420 nan 0.000 0.266 122 P C 0.040 177.329 177.300 -0.017 0.000 1.195 122 P CA -0.177 62.901 63.100 -0.036 0.000 0.768 122 P CB 0.365 32.001 31.700 -0.106 0.000 0.838 123 R N 1.601 122.092 120.500 -0.015 0.000 2.457 123 R HA 0.413 4.756 4.340 0.004 0.000 0.284 123 R C 0.355 176.644 176.300 -0.017 0.000 1.024 123 R CA -0.456 55.639 56.100 -0.007 0.000 1.025 123 R CB -0.415 29.882 30.300 -0.004 0.000 1.063 123 R HN 0.680 nan 8.270 nan 0.000 0.493 124 c N 0.000 118.592 118.600 -0.013 0.000 2.653 124 c HA 0.000 4.573 4.570 0.004 0.000 0.325 124 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 124 c CB 0.000 42.502 42.510 -0.014 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568