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 1iwa_1_J DATA FIRST_RESID 8 DATA SEQUENCE MRITQGTFSF LPDLTDEQIK KQIDYMISKK LAIGIEYTND IHPRXXXXXX DATA SEQUENCE XXXXXXNAYW EIWGLPLFDV TDPAAVLFEI NACRKARSNF YIKVVGFSSG DATA SEQUENCE IESTIISFIV NRPKHEPGFN LMRQEDKSRS IKYTIHSYES YKPEDERY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.295 176.300 -0.009 0.000 1.140 8 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 8 M CB 0.000 32.626 32.600 0.043 0.000 1.302 9 R N 1.257 121.757 120.500 0.000 0.000 2.295 9 R HA 0.650 4.983 4.340 -0.011 0.000 0.324 9 R C -1.101 175.228 176.300 0.049 0.000 0.968 9 R CA -0.716 55.390 56.100 0.009 0.000 0.837 9 R CB 0.830 31.095 30.300 -0.058 0.000 1.133 9 R HN 0.796 nan 8.270 nan 0.000 0.450 10 I N 5.030 125.673 120.570 0.122 0.000 2.581 10 I HA -0.030 4.134 4.170 -0.011 0.000 0.285 10 I C 1.163 177.348 176.117 0.113 0.000 1.129 10 I CA 0.689 62.067 61.300 0.131 0.000 1.397 10 I CB 0.962 39.023 38.000 0.101 0.000 1.399 10 I HN 0.703 nan 8.210 nan 0.000 0.537 11 T N 3.067 117.680 114.554 0.100 0.000 3.264 11 T HA 0.259 4.603 4.350 -0.011 0.000 0.257 11 T C 0.557 175.342 174.700 0.142 0.000 0.976 11 T CA -0.540 61.639 62.100 0.130 0.000 0.908 11 T CB -0.097 68.890 68.868 0.199 0.000 1.082 11 T HN 0.519 nan 8.240 nan 0.000 0.567 12 Q N 0.979 120.848 119.800 0.115 0.000 2.396 12 Q HA 0.548 4.881 4.340 -0.011 0.000 0.221 12 Q C 0.594 176.647 176.000 0.088 0.000 1.025 12 Q CA 0.069 55.923 55.803 0.084 0.000 0.946 12 Q CB 0.629 29.427 28.738 0.100 0.000 1.224 12 Q HN 0.709 nan 8.270 nan 0.000 0.539 13 G N -0.299 108.518 108.800 0.028 0.000 2.719 13 G HA2 -0.193 3.760 3.960 -0.011 0.000 0.686 13 G HA3 -0.193 3.760 3.960 -0.011 0.000 0.686 13 G C 0.251 175.130 174.900 -0.035 0.000 1.201 13 G CA -0.328 44.788 45.100 0.027 0.000 0.768 13 G HN 0.538 nan 8.290 nan 0.000 0.629 14 T N 0.719 115.168 114.554 -0.175 0.000 2.915 14 T HA 0.045 4.389 4.350 -0.011 0.000 0.269 14 T C 1.190 175.481 174.700 -0.683 0.000 1.071 14 T CA 2.259 64.036 62.100 -0.539 0.000 1.132 14 T CB -0.179 68.120 68.868 -0.948 0.000 0.878 14 T HN 0.490 nan 8.240 nan 0.000 0.479 15 F N 0.114 120.130 119.950 0.111 0.000 2.814 15 F HA 0.425 4.944 4.527 -0.012 0.000 0.326 15 F C 1.490 177.372 175.800 0.137 0.000 1.159 15 F CA -0.856 57.197 58.000 0.089 0.000 1.234 15 F CB -0.104 38.903 39.000 0.012 0.000 1.016 15 F HN -0.116 nan 8.300 nan 0.000 0.510 16 S N -0.360 115.504 115.700 0.273 0.000 2.603 16 S HA -0.019 4.445 4.470 -0.011 0.000 0.229 16 S C 1.492 176.197 174.600 0.175 0.000 0.972 16 S CA 0.599 58.931 58.200 0.220 0.000 0.935 16 S CB -0.410 62.899 63.200 0.182 0.000 0.769 16 S HN 0.402 nan 8.310 nan 0.000 0.536 17 F N 0.975 120.987 119.950 0.104 0.000 2.776 17 F HA 0.360 4.882 4.527 -0.009 0.000 0.300 17 F C 0.597 176.442 175.800 0.075 0.000 1.116 17 F CA 0.066 58.112 58.000 0.077 0.000 1.375 17 F CB 0.298 39.334 39.000 0.059 0.000 1.109 17 F HN 0.055 nan 8.300 nan 0.000 0.585 18 L N -0.155 121.200 121.223 0.220 0.000 2.358 18 L HA 0.418 4.751 4.340 -0.011 0.000 0.268 18 L C -2.065 174.855 176.870 0.084 0.000 1.032 18 L CA -2.254 52.667 54.840 0.134 0.000 0.805 18 L CB 0.474 42.604 42.059 0.117 0.000 1.253 18 L HN -0.284 nan 8.230 nan 0.000 0.452 19 P HA 0.008 nan 4.420 nan 0.000 0.269 19 P C -1.241 176.085 177.300 0.044 0.000 1.217 19 P CA -0.300 62.819 63.100 0.031 0.000 0.783 19 P CB 0.299 32.008 31.700 0.014 0.000 0.898 20 D N 1.060 121.485 120.400 0.042 0.000 2.533 20 D HA -0.003 4.631 4.640 -0.011 0.000 0.236 20 D C 0.245 176.572 176.300 0.045 0.000 1.137 20 D CA 0.508 54.543 54.000 0.057 0.000 0.867 20 D CB 0.016 40.839 40.800 0.037 0.000 1.170 20 D HN 0.191 nan 8.370 nan 0.000 0.474 21 L N 2.059 123.322 121.223 0.068 0.000 2.453 21 L HA 0.106 4.440 4.340 -0.011 0.000 0.272 21 L C 1.493 178.382 176.870 0.031 0.000 1.182 21 L CA -0.291 54.569 54.840 0.034 0.000 0.858 21 L CB 0.070 42.162 42.059 0.054 0.000 1.120 21 L HN 0.427 nan 8.230 nan 0.000 0.474 22 T N -2.269 112.288 114.554 0.005 0.000 2.828 22 T HA 0.079 4.422 4.350 -0.011 0.000 0.290 22 T C 0.678 175.389 174.700 0.019 0.000 1.019 22 T CA -0.713 61.391 62.100 0.007 0.000 1.031 22 T CB 1.000 69.864 68.868 -0.006 0.000 1.001 22 T HN 0.543 nan 8.240 nan 0.000 0.531 23 D N -0.173 120.239 120.400 0.021 0.000 2.265 23 D HA -0.065 4.569 4.640 -0.011 0.000 0.208 23 D C 1.906 178.225 176.300 0.031 0.000 0.977 23 D CA 0.718 54.737 54.000 0.032 0.000 0.871 23 D CB 0.016 40.830 40.800 0.024 0.000 0.925 23 D HN 0.590 nan 8.370 nan 0.000 0.485 24 E N 0.312 120.520 120.200 0.013 0.000 2.107 24 E HA -0.096 4.248 4.350 -0.011 0.000 0.191 24 E C 1.872 178.466 176.600 -0.009 0.000 0.982 24 E CA 0.743 57.146 56.400 0.005 0.000 0.809 24 E CB 0.048 29.745 29.700 -0.004 0.000 0.756 24 E HN 0.442 nan 8.360 nan 0.000 0.459 25 Q N -0.036 119.748 119.800 -0.027 0.000 2.079 25 Q HA -0.042 4.292 4.340 -0.011 0.000 0.200 25 Q C 2.410 178.374 176.000 -0.059 0.000 0.974 25 Q CA 1.041 56.799 55.803 -0.076 0.000 0.840 25 Q CB -0.017 28.656 28.738 -0.109 0.000 0.898 25 Q HN 0.301 nan 8.270 nan 0.000 0.430 26 I N 1.048 121.633 120.570 0.025 0.000 2.226 26 I HA -0.280 3.883 4.170 -0.011 0.000 0.245 26 I C 2.587 178.774 176.117 0.117 0.000 1.100 26 I CA 0.950 62.328 61.300 0.131 0.000 1.374 26 I CB -0.350 37.762 38.000 0.188 0.000 1.057 26 I HN 0.169 nan 8.210 nan 0.000 0.413 27 K N 1.939 122.382 120.400 0.073 0.000 2.063 27 K HA -0.207 4.106 4.320 -0.011 0.000 0.208 27 K C 1.946 178.582 176.600 0.060 0.000 1.048 27 K CA 1.704 58.033 56.287 0.071 0.000 0.928 27 K CB -0.117 32.413 32.500 0.050 0.000 0.713 27 K HN 0.296 nan 8.250 nan 0.000 0.442 28 K N 0.140 120.552 120.400 0.021 0.000 2.097 28 K HA -0.102 4.212 4.320 -0.011 0.000 0.205 28 K C 2.178 178.797 176.600 0.033 0.000 1.050 28 K CA 0.953 57.246 56.287 0.011 0.000 0.938 28 K CB 0.028 32.505 32.500 -0.039 0.000 0.718 28 K HN 0.147 nan 8.250 nan 0.000 0.442 29 Q N 0.606 120.401 119.800 -0.008 0.000 2.224 29 Q HA -0.060 4.274 4.340 -0.011 0.000 0.203 29 Q C 2.026 178.143 176.000 0.195 0.000 0.970 29 Q CA 1.124 56.930 55.803 0.006 0.000 0.865 29 Q CB -0.083 28.499 28.738 -0.259 0.000 0.922 29 Q HN 0.425 nan 8.270 nan 0.000 0.445 30 I N 0.611 121.292 120.570 0.186 0.000 2.286 30 I HA -0.217 3.946 4.170 -0.011 0.000 0.245 30 I C 1.633 177.836 176.117 0.143 0.000 1.104 30 I CA 0.821 62.234 61.300 0.189 0.000 1.397 30 I CB -0.224 37.871 38.000 0.159 0.000 1.072 30 I HN 0.058 nan 8.210 nan 0.000 0.417 31 D N 0.446 120.918 120.400 0.120 0.000 2.123 31 D HA -0.254 4.379 4.640 -0.011 0.000 0.196 31 D C 1.909 178.274 176.300 0.108 0.000 0.992 31 D CA 1.529 55.586 54.000 0.094 0.000 0.833 31 D CB -0.330 40.517 40.800 0.079 0.000 0.954 31 D HN 0.350 nan 8.370 nan 0.000 0.455 32 Y N 1.247 121.566 120.300 0.032 0.000 2.097 32 Y HA -0.221 4.322 4.550 -0.012 0.000 0.282 32 Y C 2.470 178.400 175.900 0.050 0.000 1.152 32 Y CA 1.613 59.732 58.100 0.031 0.000 1.136 32 Y CB -0.437 38.037 38.460 0.022 0.000 0.975 32 Y HN -0.132 nan 8.280 nan 0.000 0.498 33 M N -0.335 119.285 119.600 0.033 0.000 2.080 33 M HA -0.270 4.204 4.480 -0.011 0.000 0.260 33 M C 2.228 178.482 176.300 -0.076 0.000 1.068 33 M CA 2.106 57.381 55.300 -0.041 0.000 1.109 33 M CB -0.606 32.075 32.600 0.136 0.000 1.342 33 M HN 0.343 nan 8.290 nan 0.000 0.405 34 I N 0.204 120.768 120.570 -0.011 0.000 2.208 34 I HA -0.314 3.850 4.170 -0.011 0.000 0.245 34 I C 2.694 178.784 176.117 -0.045 0.000 1.097 34 I CA 1.797 63.095 61.300 -0.004 0.000 1.363 34 I CB -0.582 37.433 38.000 0.026 0.000 1.051 34 I HN 0.412 nan 8.210 nan 0.000 0.413 35 S N 0.502 116.151 115.700 -0.085 0.000 2.442 35 S HA -0.157 4.307 4.470 -0.011 0.000 0.236 35 S C 1.619 176.133 174.600 -0.143 0.000 1.007 35 S CA 0.907 59.048 58.200 -0.098 0.000 0.965 35 S CB -0.284 62.858 63.200 -0.095 0.000 0.773 35 S HN 0.417 nan 8.310 nan 0.000 0.504 36 K N 0.605 120.872 120.400 -0.221 0.000 2.493 36 K HA 0.231 4.545 4.320 -0.011 0.000 0.207 36 K C -0.556 175.986 176.600 -0.097 0.000 1.033 36 K CA -0.282 55.887 56.287 -0.197 0.000 1.161 36 K CB 0.178 32.481 32.500 -0.329 0.000 0.873 36 K HN 0.122 nan 8.250 nan 0.000 0.491 37 K N 1.005 121.375 120.400 -0.051 0.000 3.311 37 K HA -0.181 4.133 4.320 -0.011 0.000 0.270 37 K C -0.669 175.952 176.600 0.035 0.000 0.927 37 K CA 0.572 56.861 56.287 0.004 0.000 0.706 37 K CB -1.593 30.913 32.500 0.011 0.000 1.418 37 K HN 0.266 nan 8.250 nan 0.000 0.459 38 L N -0.346 120.896 121.223 0.033 0.000 2.334 38 L HA 0.682 5.016 4.340 -0.011 0.000 0.272 38 L C 0.764 177.702 176.870 0.113 0.000 1.020 38 L CA -1.248 53.639 54.840 0.077 0.000 0.812 38 L CB 1.618 43.705 42.059 0.046 0.000 1.264 38 L HN 0.220 nan 8.230 nan 0.000 0.439 39 A N 2.849 125.770 122.820 0.169 0.000 2.354 39 A HA 0.653 4.966 4.320 -0.011 0.000 0.269 39 A C -0.384 177.196 177.584 -0.007 0.000 1.109 39 A CA -0.259 51.797 52.037 0.032 0.000 0.800 39 A CB 0.092 19.091 19.000 -0.002 0.000 1.045 39 A HN 0.621 nan 8.150 nan 0.000 0.489 40 I N 2.375 122.890 120.570 -0.092 0.000 2.382 40 I HA 0.475 4.638 4.170 -0.011 0.000 0.286 40 I C 0.700 176.771 176.117 -0.075 0.000 1.002 40 I CA -0.241 61.039 61.300 -0.034 0.000 1.135 40 I CB 1.787 39.797 38.000 0.016 0.000 1.288 40 I HN 0.710 nan 8.210 nan 0.000 0.448 41 G N 6.678 115.448 108.800 -0.051 0.000 2.432 41 G HA2 0.815 4.768 3.960 -0.011 0.000 0.331 41 G HA3 0.815 4.768 3.960 -0.011 0.000 0.331 41 G C -0.909 173.986 174.900 -0.007 0.000 1.170 41 G CA -0.539 44.537 45.100 -0.040 0.000 0.943 41 G HN 0.468 nan 8.290 nan 0.000 0.483 42 I N 0.653 121.264 120.570 0.068 0.000 2.433 42 I HA 0.435 4.599 4.170 -0.011 0.000 0.292 42 I C -0.304 175.917 176.117 0.174 0.000 1.001 42 I CA -0.477 60.879 61.300 0.093 0.000 1.119 42 I CB 2.216 40.309 38.000 0.154 0.000 1.289 42 I HN 0.446 nan 8.210 nan 0.000 0.438 43 E N 5.193 125.483 120.200 0.151 0.000 2.393 43 E HA 0.617 4.961 4.350 -0.011 0.000 0.273 43 E C -1.821 175.073 176.600 0.490 0.000 0.918 43 E CA -0.855 55.684 56.400 0.233 0.000 0.773 43 E CB 3.160 32.911 29.700 0.085 0.000 1.275 43 E HN 0.509 nan 8.360 nan 0.000 0.451 44 Y N -1.939 118.663 120.300 0.503 0.000 2.624 44 Y HA 0.748 5.309 4.550 0.019 0.000 0.334 44 Y C -0.979 175.070 175.900 0.250 0.000 1.155 44 Y CA -0.789 57.572 58.100 0.436 0.000 1.046 44 Y CB 1.514 40.057 38.460 0.138 0.000 1.316 44 Y HN 0.594 nan 8.280 nan 0.000 0.457 45 T N -0.943 113.701 114.554 0.150 0.000 2.733 45 T HA 0.363 4.707 4.350 -0.011 0.000 0.312 45 T C -1.395 173.345 174.700 0.067 0.000 1.590 45 T CA -0.702 61.422 62.100 0.040 0.000 1.005 45 T CB 1.134 69.692 68.868 -0.516 0.000 1.528 45 T HN 1.065 nan 8.240 nan 0.000 0.496 46 N N -0.655 118.034 118.700 -0.018 0.000 2.351 46 N HA 0.325 5.058 4.740 -0.011 0.000 0.254 46 N C -0.987 174.521 175.510 -0.005 0.000 1.241 46 N CA -0.501 52.498 53.050 -0.085 0.000 0.883 46 N CB 0.692 38.965 38.487 -0.356 0.000 1.202 46 N HN 0.685 nan 8.380 nan 0.000 0.512 47 D N 0.965 121.277 120.400 -0.147 0.000 2.400 47 D HA 0.149 4.783 4.640 -0.011 0.000 0.272 47 D C -0.095 176.068 176.300 -0.230 0.000 1.220 47 D CA -0.674 53.236 54.000 -0.149 0.000 0.897 47 D CB 0.325 41.047 40.800 -0.129 0.000 1.134 47 D HN 0.184 nan 8.370 nan 0.000 0.507 48 I N 0.457 120.886 120.570 -0.235 0.000 3.607 48 I HA 0.174 4.338 4.170 -0.011 0.000 0.303 48 I C 0.889 177.081 176.117 0.125 0.000 1.261 48 I CA -0.566 60.587 61.300 -0.245 0.000 1.215 48 I CB -1.464 36.204 38.000 -0.554 0.000 1.043 48 I HN 0.306 nan 8.210 nan 0.000 0.465 49 H N 4.950 124.055 119.070 0.058 0.000 2.964 49 H HA 0.081 4.630 4.556 -0.012 0.000 0.328 49 H C -1.374 173.954 175.328 -0.000 0.000 1.030 49 H CA -1.371 54.722 56.048 0.076 0.000 1.445 49 H CB 1.373 31.114 29.762 -0.034 0.000 1.449 49 H HN 0.106 nan 8.280 nan 0.000 0.581 50 P HA -0.100 nan 4.420 nan 0.000 0.225 50 P C 0.373 177.757 177.300 0.138 0.000 1.148 50 P CA 0.990 64.092 63.100 0.005 0.000 0.779 50 P CB 0.524 32.119 31.700 -0.176 0.000 0.780 65 A N 0.902 123.660 122.820 -0.104 0.000 2.070 65 A HA -0.007 4.306 4.320 -0.011 0.000 0.220 65 A C -0.056 177.259 177.584 -0.448 0.000 1.159 65 A CA 1.245 53.063 52.037 -0.364 0.000 0.656 65 A CB -0.363 18.227 19.000 -0.683 0.000 0.800 65 A HN 0.472 nan 8.150 nan 0.000 0.453 66 Y N -1.176 119.217 120.300 0.155 0.000 2.842 66 Y HA 0.383 4.926 4.550 -0.012 0.000 0.334 66 Y C -0.391 175.647 175.900 0.231 0.000 1.019 66 Y CA -1.810 56.372 58.100 0.138 0.000 1.258 66 Y CB -0.194 38.305 38.460 0.064 0.000 1.106 66 Y HN 0.278 nan 8.280 nan 0.000 0.545 67 W N 1.675 123.000 121.300 0.040 0.000 2.034 67 W HA 0.225 4.879 4.660 -0.011 0.000 0.357 67 W C 0.606 177.061 176.519 -0.107 0.000 1.326 67 W CA -0.780 56.545 57.345 -0.032 0.000 1.318 67 W CB 0.529 29.961 29.460 -0.046 0.000 1.193 67 W HN 0.273 nan 8.180 nan 0.000 0.620 68 E N 1.588 121.735 120.200 -0.088 0.000 2.373 68 E HA 0.162 4.505 4.350 -0.011 0.000 0.267 68 E C 0.032 176.444 176.600 -0.313 0.000 1.032 68 E CA -0.346 55.865 56.400 -0.316 0.000 0.889 68 E CB 0.364 29.650 29.700 -0.690 0.000 0.984 68 E HN 0.385 nan 8.360 nan 0.000 0.425 69 I N -1.329 119.188 120.570 -0.089 0.000 2.440 69 I HA 0.333 4.497 4.170 -0.011 0.000 0.294 69 I C -0.032 176.219 176.117 0.223 0.000 0.995 69 I CA -0.861 60.471 61.300 0.053 0.000 1.306 69 I CB 1.354 39.377 38.000 0.039 0.000 1.407 69 I HN 0.379 nan 8.210 nan 0.000 0.501 70 W N 8.063 129.435 121.300 0.121 0.000 2.316 70 W HA 0.467 5.114 4.660 -0.022 0.000 0.339 70 W C 0.436 176.999 176.519 0.072 0.000 1.002 70 W CA 0.484 57.930 57.345 0.169 0.000 1.465 70 W CB 0.521 30.088 29.460 0.177 0.000 1.300 70 W HN 1.117 nan 8.180 nan 0.000 0.378 71 G N 3.463 112.101 108.800 -0.270 0.000 2.641 71 G HA2 -0.340 3.613 3.960 -0.011 0.000 0.254 71 G HA3 -0.340 3.613 3.960 -0.011 0.000 0.254 71 G C -1.136 173.717 174.900 -0.080 0.000 1.315 71 G CA -0.274 44.683 45.100 -0.238 0.000 0.907 71 G HN 0.624 nan 8.290 nan 0.000 0.572 72 L N 2.739 123.925 121.223 -0.061 0.000 2.421 72 L HA 0.633 4.967 4.340 -0.011 0.000 0.263 72 L C -1.123 175.703 176.870 -0.073 0.000 1.122 72 L CA -1.487 53.334 54.840 -0.031 0.000 0.804 72 L CB 0.660 42.729 42.059 0.018 0.000 1.150 72 L HN 0.636 nan 8.230 nan 0.000 0.457 73 P HA 0.092 nan 4.420 nan 0.000 0.271 73 P C -1.183 175.832 177.300 -0.475 0.000 1.218 73 P CA -0.416 62.477 63.100 -0.345 0.000 0.780 73 P CB 0.531 31.916 31.700 -0.525 0.000 0.901 74 L N 3.072 124.099 121.223 -0.327 0.000 2.283 74 L HA 0.210 4.543 4.340 -0.011 0.000 0.287 74 L C 1.283 177.984 176.870 -0.282 0.000 1.073 74 L CA 0.209 54.932 54.840 -0.195 0.000 0.822 74 L CB -1.043 40.993 42.059 -0.038 0.000 1.186 74 L HN 0.282 nan 8.230 nan 0.000 0.436 75 F N 0.877 120.852 119.950 0.041 0.000 2.078 75 F HA -0.018 4.504 4.527 -0.009 0.000 0.282 75 F C 1.377 177.203 175.800 0.042 0.000 1.246 75 F CA 0.712 58.737 58.000 0.041 0.000 1.116 75 F CB -0.168 38.849 39.000 0.027 0.000 0.995 75 F HN 0.450 nan 8.300 nan 0.000 0.499 76 D N 1.897 122.452 120.400 0.259 0.000 2.848 76 D HA 0.068 4.701 4.640 -0.011 0.000 0.232 76 D C -0.364 175.994 176.300 0.097 0.000 1.107 76 D CA 0.265 54.352 54.000 0.144 0.000 1.020 76 D CB -0.447 40.418 40.800 0.109 0.000 1.148 76 D HN -0.132 nan 8.370 nan 0.000 0.453 77 V N 0.958 120.924 119.914 0.086 0.000 2.585 77 V HA -0.010 4.103 4.120 -0.011 0.000 0.296 77 V C 1.482 177.610 176.094 0.055 0.000 1.035 77 V CA 0.643 62.982 62.300 0.066 0.000 1.084 77 V CB 1.380 33.239 31.823 0.061 0.000 0.953 77 V HN 0.324 nan 8.190 nan 0.000 0.483 78 T N 1.730 116.313 114.554 0.048 0.000 3.010 78 T HA 0.088 4.432 4.350 -0.011 0.000 0.252 78 T C 0.213 174.937 174.700 0.039 0.000 0.963 78 T CA -0.006 62.118 62.100 0.040 0.000 0.952 78 T CB 0.218 69.105 68.868 0.033 0.000 1.182 78 T HN 0.748 nan 8.240 nan 0.000 0.495 79 D N 2.978 123.403 120.400 0.041 0.000 2.412 79 D HA 0.280 4.913 4.640 -0.011 0.000 0.224 79 D C -1.459 174.876 176.300 0.058 0.000 1.093 79 D CA -2.441 51.584 54.000 0.042 0.000 0.850 79 D CB 1.630 42.449 40.800 0.031 0.000 1.046 79 D HN -0.024 nan 8.370 nan 0.000 0.507 80 P HA -0.203 nan 4.420 nan 0.000 0.218 80 P C 1.042 178.397 177.300 0.091 0.000 1.146 80 P CA 0.772 63.919 63.100 0.080 0.000 0.813 80 P CB 0.211 31.957 31.700 0.076 0.000 0.778 81 A N 0.444 123.313 122.820 0.082 0.000 2.019 81 A HA 0.002 4.315 4.320 -0.011 0.000 0.219 81 A C 2.463 180.129 177.584 0.137 0.000 1.164 81 A CA 1.745 53.841 52.037 0.100 0.000 0.644 81 A CB -1.285 17.759 19.000 0.073 0.000 0.805 81 A HN 0.252 nan 8.150 nan 0.000 0.449 82 A N -0.574 122.308 122.820 0.104 0.000 1.930 82 A HA 0.052 4.365 4.320 -0.011 0.000 0.217 82 A C 2.177 179.881 177.584 0.200 0.000 1.175 82 A CA 1.726 53.832 52.037 0.115 0.000 0.627 82 A CB -0.668 18.370 19.000 0.062 0.000 0.815 82 A HN 0.361 nan 8.150 nan 0.000 0.443 83 V N -0.029 119.979 119.914 0.156 0.000 2.407 83 V HA -0.132 3.981 4.120 -0.011 0.000 0.245 83 V C 2.399 178.582 176.094 0.148 0.000 1.041 83 V CA 1.336 63.726 62.300 0.150 0.000 1.040 83 V CB -0.665 31.227 31.823 0.115 0.000 0.671 83 V HN 0.581 nan 8.190 nan 0.000 0.455 84 L N -0.381 120.926 121.223 0.140 0.000 2.187 84 L HA -0.188 4.146 4.340 -0.011 0.000 0.213 84 L C 2.298 179.231 176.870 0.104 0.000 1.100 84 L CA 2.199 57.103 54.840 0.106 0.000 0.765 84 L CB -0.747 41.373 42.059 0.103 0.000 0.904 84 L HN 0.427 nan 8.230 nan 0.000 0.437 85 F N 1.298 121.273 119.950 0.042 0.000 2.075 85 F HA -0.226 4.303 4.527 0.003 0.000 0.297 85 F C 2.474 178.310 175.800 0.059 0.000 1.113 85 F CA 1.777 59.804 58.000 0.046 0.000 1.218 85 F CB -0.122 38.912 39.000 0.056 0.000 0.984 85 F HN 0.086 nan 8.300 nan 0.000 0.472 86 E N 0.700 120.982 120.200 0.135 0.000 2.110 86 E HA -0.180 4.164 4.350 -0.011 0.000 0.193 86 E C 2.474 178.996 176.600 -0.129 0.000 0.988 86 E CA 1.456 57.926 56.400 0.117 0.000 0.804 86 E CB -0.524 29.390 29.700 0.356 0.000 0.745 86 E HN 0.540 nan 8.360 nan 0.000 0.458 87 I N 1.117 121.621 120.570 -0.110 0.000 2.226 87 I HA -0.298 3.866 4.170 -0.011 0.000 0.245 87 I C 1.800 177.755 176.117 -0.269 0.000 1.100 87 I CA 1.211 62.398 61.300 -0.189 0.000 1.374 87 I CB -0.334 37.618 38.000 -0.080 0.000 1.057 87 I HN 0.099 nan 8.210 nan 0.000 0.413 88 N N 0.392 118.947 118.700 -0.241 0.000 2.331 88 N HA -0.050 4.684 4.740 -0.011 0.000 0.180 88 N C 1.896 177.200 175.510 -0.342 0.000 1.019 88 N CA 0.819 53.717 53.050 -0.253 0.000 0.881 88 N CB -0.027 38.344 38.487 -0.194 0.000 0.972 88 N HN 0.313 nan 8.380 nan 0.000 0.435 89 A N 0.290 122.851 122.820 -0.433 0.000 1.873 89 A HA -0.156 4.157 4.320 -0.011 0.000 0.215 89 A C 2.456 179.729 177.584 -0.518 0.000 1.186 89 A CA 0.956 52.769 52.037 -0.373 0.000 0.616 89 A CB -1.134 17.727 19.000 -0.232 0.000 0.823 89 A HN 0.516 nan 8.150 nan 0.000 0.442 90 C N -0.320 118.394 119.300 -0.977 0.000 2.432 90 C HA -0.067 4.387 4.460 -0.011 0.000 0.277 90 C C 2.852 177.330 174.990 -0.853 0.000 1.249 90 C CA 1.278 59.321 59.018 -1.626 0.000 1.725 90 C CB -1.385 25.301 27.740 -1.757 0.000 2.028 90 C HN 0.645 nan 8.230 nan 0.000 0.477 91 R N 0.548 120.722 120.500 -0.544 0.000 2.096 91 R HA -0.166 4.167 4.340 -0.011 0.000 0.240 91 R C 2.525 178.649 176.300 -0.294 0.000 1.139 91 R CA 1.828 57.723 56.100 -0.342 0.000 0.952 91 R CB -0.433 29.726 30.300 -0.235 0.000 0.854 91 R HN 0.492 nan 8.270 nan 0.000 0.436 92 K N 0.815 121.045 120.400 -0.283 0.000 2.057 92 K HA -0.095 4.219 4.320 -0.011 0.000 0.207 92 K C 1.747 178.233 176.600 -0.191 0.000 1.049 92 K CA 1.817 57.986 56.287 -0.196 0.000 0.931 92 K CB -0.111 32.291 32.500 -0.163 0.000 0.714 92 K HN 0.208 nan 8.250 nan 0.000 0.440 93 A N 0.844 123.501 122.820 -0.271 0.000 2.169 93 A HA 0.032 4.346 4.320 -0.011 0.000 0.212 93 A C 0.844 178.223 177.584 -0.341 0.000 1.153 93 A CA 0.447 52.350 52.037 -0.222 0.000 0.756 93 A CB 0.139 19.082 19.000 -0.095 0.000 0.813 93 A HN 0.158 nan 8.150 nan 0.000 0.471 94 R N -0.575 119.661 120.500 -0.440 0.000 2.648 94 R HA 0.271 4.605 4.340 -0.011 0.000 0.341 94 R C 0.551 176.773 176.300 -0.129 0.000 1.154 94 R CA 0.324 56.132 56.100 -0.487 0.000 1.228 94 R CB -0.699 28.986 30.300 -1.026 0.000 1.311 94 R HN 0.319 nan 8.270 nan 0.000 0.659 95 S N 2.053 117.713 115.700 -0.066 0.000 2.378 95 S HA -0.197 4.266 4.470 -0.011 0.000 0.229 95 S C 1.237 175.841 174.600 0.006 0.000 1.052 95 S CA 2.011 60.188 58.200 -0.038 0.000 1.084 95 S CB -0.167 63.017 63.200 -0.027 0.000 0.950 95 S HN 0.578 nan 8.310 nan 0.000 0.440 96 N N 0.786 119.552 118.700 0.110 0.000 2.994 96 N HA 0.291 5.025 4.740 -0.011 0.000 0.306 96 N C -0.977 174.473 175.510 -0.101 0.000 1.348 96 N CA -0.030 53.019 53.050 -0.002 0.000 1.109 96 N CB -0.506 37.992 38.487 0.020 0.000 1.415 96 N HN 0.202 nan 8.380 nan 0.000 0.529 97 F N -0.423 119.375 119.950 -0.254 0.000 2.629 97 F HA 0.411 4.920 4.527 -0.030 0.000 0.316 97 F C -0.331 175.295 175.800 -0.289 0.000 1.081 97 F CA -1.214 56.658 58.000 -0.213 0.000 0.954 97 F CB 1.002 39.971 39.000 -0.052 0.000 1.337 97 F HN -0.142 nan 8.300 nan 0.000 0.474 98 Y N 2.232 122.515 120.300 -0.029 0.000 2.299 98 Y HA 0.599 5.146 4.550 -0.005 0.000 0.326 98 Y C 0.018 176.055 175.900 0.228 0.000 1.164 98 Y CA -0.134 57.958 58.100 -0.012 0.000 1.234 98 Y CB 0.805 39.156 38.460 -0.182 0.000 1.219 98 Y HN 0.183 nan 8.280 nan 0.000 0.497 99 I N 4.474 125.277 120.570 0.390 0.000 2.533 99 I HA 0.385 4.548 4.170 -0.011 0.000 0.290 99 I C -1.013 175.261 176.117 0.262 0.000 1.056 99 I CA -1.014 60.497 61.300 0.351 0.000 1.057 99 I CB 2.093 40.145 38.000 0.086 0.000 1.240 99 I HN 0.540 nan 8.210 nan 0.000 0.423 100 K N 4.988 125.490 120.400 0.170 0.000 2.443 100 K HA 0.833 5.147 4.320 -0.011 0.000 0.251 100 K C -1.697 174.748 176.600 -0.258 0.000 0.972 100 K CA -0.821 55.387 56.287 -0.132 0.000 0.833 100 K CB 2.750 35.056 32.500 -0.323 0.000 1.317 100 K HN 0.278 nan 8.250 nan 0.000 0.441 101 V N 1.815 121.420 119.914 -0.515 0.000 2.459 101 V HA 0.396 4.509 4.120 -0.011 0.000 0.295 101 V C -0.687 175.191 176.094 -0.361 0.000 1.029 101 V CA -0.794 61.221 62.300 -0.474 0.000 0.874 101 V CB 1.629 33.025 31.823 -0.711 0.000 0.985 101 V HN 0.606 nan 8.190 nan 0.000 0.438 102 V N 2.899 122.719 119.914 -0.156 0.000 2.604 102 V HA 0.787 4.900 4.120 -0.011 0.000 0.305 102 V C 0.506 176.626 176.094 0.043 0.000 1.043 102 V CA -0.501 61.766 62.300 -0.056 0.000 0.888 102 V CB 2.022 33.804 31.823 -0.068 0.000 0.995 102 V HN 0.959 nan 8.190 nan 0.000 0.429 103 G N 2.538 111.398 108.800 0.100 0.000 2.437 103 G HA2 0.608 4.562 3.960 -0.011 0.000 0.315 103 G HA3 0.608 4.562 3.960 -0.011 0.000 0.315 103 G C -1.377 173.604 174.900 0.135 0.000 1.210 103 G CA -0.302 44.874 45.100 0.126 0.000 0.943 103 G HN 0.492 nan 8.290 nan 0.000 0.471 104 F N 3.004 122.960 119.950 0.010 0.000 2.443 104 F HA 0.682 5.202 4.527 -0.011 0.000 0.335 104 F C 0.302 176.123 175.800 0.036 0.000 1.104 104 F CA -0.739 57.273 58.000 0.020 0.000 1.013 104 F CB 2.292 41.305 39.000 0.021 0.000 1.136 104 F HN 0.423 nan 8.300 nan 0.000 0.470 105 S N 3.269 118.548 115.700 -0.703 0.000 2.472 105 S HA 0.525 4.988 4.470 -0.011 0.000 0.303 105 S C -0.805 173.490 174.600 -0.508 0.000 1.099 105 S CA -0.566 57.391 58.200 -0.406 0.000 1.077 105 S CB 1.075 64.102 63.200 -0.288 0.000 1.031 105 S HN 0.608 nan 8.310 nan 0.000 0.487 106 S N 3.851 119.510 115.700 -0.068 0.000 2.567 106 S HA 0.331 4.794 4.470 -0.011 0.000 0.262 106 S C 1.487 176.095 174.600 0.014 0.000 1.237 106 S CA -0.260 57.987 58.200 0.078 0.000 1.093 106 S CB 0.329 63.655 63.200 0.211 0.000 1.095 106 S HN 1.073 nan 8.310 nan 0.000 0.489 107 G N 2.261 111.050 108.800 -0.019 0.000 5.557 107 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.220 107 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.220 107 G C 0.786 175.663 174.900 -0.038 0.000 1.005 107 G CA 1.603 46.690 45.100 -0.022 0.000 0.514 107 G HN 0.610 nan 8.290 nan 0.000 0.916 108 I N -1.157 119.375 120.570 -0.063 0.000 3.341 108 I HA 0.201 4.364 4.170 -0.011 0.000 0.243 108 I C 1.268 177.300 176.117 -0.142 0.000 1.094 108 I CA 0.228 61.464 61.300 -0.107 0.000 1.507 108 I CB -0.461 37.452 38.000 -0.145 0.000 1.441 108 I HN 0.167 nan 8.210 nan 0.000 0.465 109 E N 1.285 121.364 120.200 -0.202 0.000 2.165 109 E HA -0.211 4.133 4.350 -0.011 0.000 0.203 109 E C -0.147 176.295 176.600 -0.262 0.000 1.335 109 E CA 0.564 56.848 56.400 -0.193 0.000 0.708 109 E CB -0.919 28.815 29.700 0.057 0.000 1.105 109 E HN 0.350 nan 8.360 nan 0.000 0.346 110 S N -1.515 113.773 115.700 -0.686 0.000 2.703 110 S HA 0.359 4.823 4.470 -0.011 0.000 0.273 110 S C -0.653 173.684 174.600 -0.437 0.000 1.178 110 S CA -0.503 57.491 58.200 -0.342 0.000 0.838 110 S CB 1.862 65.003 63.200 -0.098 0.000 1.178 110 S HN 0.057 nan 8.310 nan 0.000 0.494 111 T N 2.389 116.903 114.554 -0.067 0.000 2.870 111 T HA 0.369 4.713 4.350 -0.011 0.000 0.300 111 T C 1.001 175.663 174.700 -0.063 0.000 0.989 111 T CA 0.318 62.410 62.100 -0.014 0.000 1.139 111 T CB -0.048 68.839 68.868 0.030 0.000 0.920 111 T HN 0.604 nan 8.240 nan 0.000 0.537 112 I N 1.348 121.893 120.570 -0.041 0.000 4.147 112 I HA 0.632 4.796 4.170 -0.011 0.000 0.329 112 I C -0.064 176.079 176.117 0.043 0.000 1.424 112 I CA -0.200 61.090 61.300 -0.016 0.000 1.127 112 I CB 0.445 38.430 38.000 -0.025 0.000 1.128 112 I HN 0.466 nan 8.210 nan 0.000 0.417 113 I N 0.210 120.814 120.570 0.058 0.000 2.746 113 I HA 0.439 4.603 4.170 -0.011 0.000 0.290 113 I C -1.824 174.353 176.117 0.101 0.000 1.600 113 I CA -0.212 61.148 61.300 0.100 0.000 1.019 113 I CB 2.154 40.290 38.000 0.227 0.000 1.426 113 I HN 0.034 nan 8.210 nan 0.000 0.460 114 S N 6.813 122.568 115.700 0.092 0.000 2.599 114 S HA 0.680 5.144 4.470 -0.011 0.000 0.269 114 S C -1.505 173.144 174.600 0.082 0.000 1.135 114 S CA -0.505 57.702 58.200 0.012 0.000 1.027 114 S CB 0.623 63.757 63.200 -0.110 0.000 1.129 114 S HN 0.575 nan 8.310 nan 0.000 0.458 115 F N 3.439 123.361 119.950 -0.048 0.000 2.588 115 F HA 0.758 5.281 4.527 -0.008 0.000 0.314 115 F C -0.748 175.092 175.800 0.066 0.000 1.069 115 F CA -1.501 56.507 58.000 0.012 0.000 0.931 115 F CB 0.606 39.689 39.000 0.138 0.000 1.260 115 F HN 0.242 nan 8.300 nan 0.000 0.465 116 I N 3.094 123.789 120.570 0.209 0.000 2.588 116 I HA 0.182 4.346 4.170 -0.011 0.000 0.283 116 I C 0.882 177.104 176.117 0.176 0.000 1.119 116 I CA -0.340 61.063 61.300 0.171 0.000 1.419 116 I CB 1.371 39.522 38.000 0.252 0.000 1.394 116 I HN 0.816 nan 8.210 nan 0.000 0.562 117 V N 1.815 121.777 119.914 0.081 0.000 3.276 117 V HA 0.478 4.592 4.120 -0.011 0.000 0.319 117 V C 0.127 176.238 176.094 0.029 0.000 1.476 117 V CA -0.331 62.009 62.300 0.067 0.000 1.097 117 V CB -0.030 31.785 31.823 -0.015 0.000 0.988 117 V HN 0.889 nan 8.190 nan 0.000 0.473 118 N N 1.333 120.056 118.700 0.037 0.000 3.186 118 N HA 0.331 5.065 4.740 -0.011 0.000 0.230 118 N C -1.622 173.824 175.510 -0.107 0.000 1.062 118 N CA -0.274 52.755 53.050 -0.035 0.000 1.084 118 N CB 2.366 40.815 38.487 -0.063 0.000 1.662 118 N HN 0.459 nan 8.380 nan 0.000 0.627 119 R N 2.064 122.435 120.500 -0.215 0.000 2.744 119 R HA 0.601 4.935 4.340 -0.011 0.000 0.279 119 R C -2.270 173.732 176.300 -0.496 0.000 0.977 119 R CA -1.422 54.376 56.100 -0.505 0.000 0.906 119 R CB 2.011 32.119 30.300 -0.319 0.000 1.197 119 R HN 0.365 nan 8.270 nan 0.000 0.463 120 P HA 0.052 nan 4.420 nan 0.000 0.272 120 P C -0.358 176.801 177.300 -0.235 0.000 1.240 120 P CA -0.277 62.538 63.100 -0.474 0.000 0.791 120 P CB 0.894 32.131 31.700 -0.771 0.000 0.978 121 K N -0.578 119.773 120.400 -0.082 0.000 2.063 121 K HA -0.136 4.178 4.320 -0.011 0.000 0.208 121 K C 1.234 177.881 176.600 0.078 0.000 1.048 121 K CA 1.337 57.623 56.287 -0.003 0.000 0.928 121 K CB -0.169 32.347 32.500 0.026 0.000 0.713 121 K HN 0.577 nan 8.250 nan 0.000 0.442 122 H N 0.149 119.236 119.070 0.028 0.000 2.667 122 H HA 0.194 4.742 4.556 -0.013 0.000 0.353 122 H C -1.610 173.818 175.328 0.165 0.000 1.072 122 H CA -0.548 55.538 56.048 0.063 0.000 1.214 122 H CB 1.977 31.765 29.762 0.043 0.000 1.600 122 H HN -0.124 nan 8.280 nan 0.000 0.527 123 E N 6.250 126.188 120.200 -0.437 0.000 2.063 123 E HA 0.314 4.658 4.350 -0.011 0.000 0.265 123 E C -2.121 174.260 176.600 -0.365 0.000 0.919 123 E CA -2.550 53.763 56.400 -0.145 0.000 0.756 123 E CB 1.579 31.294 29.700 0.025 0.000 1.120 123 E HN 0.429 nan 8.360 nan 0.000 0.414 124 P HA 0.023 nan 4.420 nan 0.000 0.216 124 P C 0.139 177.470 177.300 0.051 0.000 1.150 124 P CA 1.499 64.592 63.100 -0.012 0.000 0.837 124 P CB 0.148 31.884 31.700 0.062 0.000 0.786 125 G N -2.312 106.457 108.800 -0.050 0.000 2.447 125 G HA2 -0.081 3.873 3.960 -0.011 0.000 0.220 125 G HA3 -0.081 3.873 3.960 -0.011 0.000 0.220 125 G C -1.109 173.596 174.900 -0.325 0.000 1.261 125 G CA -0.925 44.112 45.100 -0.104 0.000 1.000 125 G HN 0.061 nan 8.290 nan 0.000 0.515 126 F N 0.628 120.596 119.950 0.031 0.000 2.538 126 F HA 0.683 5.205 4.527 -0.008 0.000 0.325 126 F C 0.430 176.061 175.800 -0.282 0.000 1.066 126 F CA -0.775 57.116 58.000 -0.183 0.000 0.946 126 F CB 2.191 41.103 39.000 -0.146 0.000 1.199 126 F HN 0.619 nan 8.300 nan 0.000 0.473 127 N N 1.526 120.057 118.700 -0.282 0.000 2.443 127 N HA 0.512 5.245 4.740 -0.011 0.000 0.295 127 N C -1.892 173.665 175.510 0.077 0.000 1.076 127 N CA -0.466 52.482 53.050 -0.169 0.000 0.919 127 N CB 1.440 39.756 38.487 -0.284 0.000 1.176 127 N HN 0.578 nan 8.380 nan 0.000 0.487 128 L N 3.474 124.770 121.223 0.121 0.000 2.325 128 L HA 0.570 4.904 4.340 -0.011 0.000 0.281 128 L C -1.187 175.776 176.870 0.155 0.000 1.004 128 L CA -0.422 54.502 54.840 0.140 0.000 0.823 128 L CB 1.075 43.214 42.059 0.133 0.000 1.236 128 L HN 0.509 nan 8.230 nan 0.000 0.415 129 M N 5.156 124.852 119.600 0.160 0.000 2.209 129 M HA 0.447 4.921 4.480 -0.011 0.000 0.355 129 M C -0.342 176.005 176.300 0.078 0.000 1.171 129 M CA -0.061 55.306 55.300 0.111 0.000 1.069 129 M CB 1.249 33.905 32.600 0.093 0.000 1.622 129 M HN 0.476 nan 8.290 nan 0.000 0.459 130 R N 2.001 122.505 120.500 0.006 0.000 2.396 130 R HA 0.251 4.585 4.340 -0.011 0.000 0.292 130 R C -0.240 175.978 176.300 -0.137 0.000 1.240 130 R CA -0.365 55.652 56.100 -0.138 0.000 1.270 130 R CB 1.223 31.477 30.300 -0.078 0.000 1.108 130 R HN 0.608 nan 8.270 nan 0.000 0.573 131 Q N 2.800 122.507 119.800 -0.155 0.000 2.295 131 Q HA 0.068 4.401 4.340 -0.011 0.000 0.259 131 Q C -0.737 175.186 176.000 -0.129 0.000 0.976 131 Q CA 0.041 55.782 55.803 -0.103 0.000 0.923 131 Q CB 0.929 29.625 28.738 -0.069 0.000 1.185 131 Q HN 0.453 nan 8.270 nan 0.000 0.410 132 E N 3.746 123.893 120.200 -0.088 0.000 2.180 132 E HA 0.019 4.362 4.350 -0.011 0.000 0.283 132 E C -0.799 175.765 176.600 -0.060 0.000 1.061 132 E CA -0.061 56.292 56.400 -0.079 0.000 0.861 132 E CB 0.982 30.650 29.700 -0.052 0.000 1.056 132 E HN 0.577 nan 8.360 nan 0.000 0.407 133 D N 2.350 122.713 120.400 -0.062 0.000 2.463 133 D HA 0.126 4.760 4.640 -0.011 0.000 0.247 133 D C -0.474 175.809 176.300 -0.028 0.000 1.240 133 D CA -0.336 53.639 54.000 -0.041 0.000 1.151 133 D CB 0.682 41.457 40.800 -0.043 0.000 1.180 133 D HN 0.117 nan 8.370 nan 0.000 0.532 134 K N 0.256 120.644 120.400 -0.020 0.000 2.270 134 K HA 0.343 4.656 4.320 -0.011 0.000 0.276 134 K C 0.541 177.134 176.600 -0.011 0.000 1.023 134 K CA -0.197 56.083 56.287 -0.013 0.000 0.955 134 K CB 1.258 33.754 32.500 -0.007 0.000 0.975 134 K HN 0.356 nan 8.250 nan 0.000 0.471 135 S N 1.396 117.091 115.700 -0.008 0.000 4.150 135 S HA -0.244 4.220 4.470 -0.011 0.000 0.551 135 S C 1.010 175.606 174.600 -0.008 0.000 1.874 135 S CA 1.508 59.705 58.200 -0.006 0.000 4.241 135 S CB -0.618 62.582 63.200 -0.002 0.000 0.292 135 S HN 0.741 nan 8.310 nan 0.000 0.469 136 R N 1.697 122.195 120.500 -0.005 0.000 2.397 136 R HA 0.454 4.788 4.340 -0.011 0.000 0.241 136 R C 0.344 176.638 176.300 -0.010 0.000 0.914 136 R CA 0.078 56.175 56.100 -0.004 0.000 1.071 136 R CB -0.422 29.882 30.300 0.006 0.000 1.116 136 R HN 0.411 nan 8.270 nan 0.000 0.524 137 S N 1.028 116.720 115.700 -0.013 0.000 2.563 137 S HA 0.246 4.710 4.470 -0.011 0.000 0.284 137 S C 0.482 175.040 174.600 -0.069 0.000 1.331 137 S CA 0.246 58.434 58.200 -0.020 0.000 1.047 137 S CB 0.669 63.862 63.200 -0.012 0.000 0.859 137 S HN 0.096 nan 8.310 nan 0.000 0.514 138 I N 2.235 122.735 120.570 -0.116 0.000 2.619 138 I HA 0.317 4.481 4.170 -0.011 0.000 0.292 138 I C -0.560 175.365 176.117 -0.320 0.000 1.100 138 I CA -0.838 60.283 61.300 -0.299 0.000 1.043 138 I CB 1.894 39.547 38.000 -0.578 0.000 1.239 138 I HN 0.293 nan 8.210 nan 0.000 0.420 139 K N 6.157 126.395 120.400 -0.271 0.000 2.281 139 K HA 0.411 4.725 4.320 -0.011 0.000 0.272 139 K C -1.169 175.323 176.600 -0.179 0.000 1.048 139 K CA -0.458 55.750 56.287 -0.132 0.000 0.898 139 K CB 1.088 33.553 32.500 -0.058 0.000 1.128 139 K HN 0.361 nan 8.250 nan 0.000 0.460 140 Y N 0.438 120.750 120.300 0.020 0.000 2.307 140 Y HA 0.221 4.765 4.550 -0.011 0.000 0.324 140 Y C 0.835 176.757 175.900 0.038 0.000 1.238 140 Y CA 0.000 58.115 58.100 0.024 0.000 1.280 140 Y CB 1.542 40.010 38.460 0.013 0.000 1.248 140 Y HN 0.324 nan 8.280 nan 0.000 0.508 141 T N 3.978 118.668 114.554 0.227 0.000 3.011 141 T HA 0.489 4.833 4.350 -0.011 0.000 0.303 141 T C -0.758 174.051 174.700 0.182 0.000 0.997 141 T CA -0.586 61.622 62.100 0.182 0.000 1.007 141 T CB 0.568 69.522 68.868 0.144 0.000 1.017 141 T HN 0.364 nan 8.240 nan 0.000 0.443 142 I N 3.508 124.181 120.570 0.171 0.000 2.377 142 I HA 0.434 4.598 4.170 -0.011 0.000 0.293 142 I C -0.277 175.968 176.117 0.212 0.000 0.987 142 I CA -0.723 60.620 61.300 0.070 0.000 1.185 142 I CB 1.168 39.025 38.000 -0.237 0.000 1.341 142 I HN 0.540 nan 8.210 nan 0.000 0.455 143 H N 4.631 123.776 119.070 0.124 0.000 2.947 143 H HA 0.252 4.802 4.556 -0.010 0.000 0.354 143 H C -0.792 174.560 175.328 0.040 0.000 1.085 143 H CA -0.497 55.610 56.048 0.097 0.000 1.253 143 H CB 2.358 32.070 29.762 -0.084 0.000 1.757 143 H HN 0.643 nan 8.280 nan 0.000 0.523 144 S N 3.531 119.165 115.700 -0.111 0.000 2.564 144 S HA 0.045 4.509 4.470 -0.011 0.000 0.278 144 S C 0.990 175.495 174.600 -0.158 0.000 1.333 144 S CA -0.348 57.626 58.200 -0.377 0.000 1.048 144 S CB 0.503 63.422 63.200 -0.469 0.000 0.900 144 S HN 0.596 nan 8.310 nan 0.000 0.505 145 Y N 1.240 121.563 120.300 0.038 0.000 2.181 145 Y HA -0.090 4.452 4.550 -0.012 0.000 0.288 145 Y C 2.657 178.634 175.900 0.129 0.000 1.146 145 Y CA 1.542 59.788 58.100 0.244 0.000 1.164 145 Y CB -0.166 38.341 38.460 0.077 0.000 0.982 145 Y HN 0.628 nan 8.280 nan 0.000 0.515 146 E N -0.188 120.016 120.200 0.008 0.000 2.160 146 E HA -0.162 4.182 4.350 -0.011 0.000 0.195 146 E C 2.059 178.613 176.600 -0.077 0.000 0.991 146 E CA 1.201 57.501 56.400 -0.167 0.000 0.810 146 E CB -0.442 28.913 29.700 -0.575 0.000 0.742 146 E HN 0.285 nan 8.360 nan 0.000 0.466 147 S N 0.126 115.772 115.700 -0.089 0.000 2.603 147 S HA -0.047 4.417 4.470 -0.011 0.000 0.229 147 S C 1.100 175.708 174.600 0.014 0.000 0.972 147 S CA 0.140 58.281 58.200 -0.098 0.000 0.935 147 S CB -0.243 62.758 63.200 -0.331 0.000 0.769 147 S HN 0.332 nan 8.310 nan 0.000 0.536 148 Y N 1.451 121.842 120.300 0.151 0.000 2.482 148 Y HA 0.193 4.736 4.550 -0.011 0.000 0.270 148 Y C 0.795 176.726 175.900 0.051 0.000 1.152 148 Y CA 0.075 58.240 58.100 0.110 0.000 1.292 148 Y CB 0.264 38.779 38.460 0.091 0.000 1.070 148 Y HN 0.098 nan 8.280 nan 0.000 0.528 149 K N 0.823 121.307 120.400 0.139 0.000 2.221 149 K HA 0.345 4.659 4.320 -0.011 0.000 0.243 149 K C -2.779 173.844 176.600 0.038 0.000 0.968 149 K CA -2.264 54.065 56.287 0.071 0.000 0.846 149 K CB 0.781 33.296 32.500 0.025 0.000 1.141 149 K HN -0.256 nan 8.250 nan 0.000 0.434 150 P HA 0.006 nan 4.420 nan 0.000 0.271 150 P C -0.068 177.242 177.300 0.017 0.000 1.218 150 P CA 0.150 63.268 63.100 0.029 0.000 0.780 150 P CB 0.849 32.569 31.700 0.033 0.000 0.901 151 E N 1.604 121.820 120.200 0.026 0.000 2.082 151 E HA -0.279 4.065 4.350 -0.011 0.000 0.215 151 E C 1.325 177.938 176.600 0.021 0.000 1.048 151 E CA 2.146 58.561 56.400 0.025 0.000 0.869 151 E CB -0.283 29.466 29.700 0.081 0.000 0.773 151 E HN 0.650 nan 8.360 nan 0.000 0.466 152 D N 0.049 120.485 120.400 0.060 0.000 2.403 152 D HA -0.178 4.455 4.640 -0.011 0.000 0.227 152 D C 0.737 177.056 176.300 0.033 0.000 0.995 152 D CA 0.871 54.913 54.000 0.069 0.000 0.928 152 D CB -0.159 40.688 40.800 0.079 0.000 0.887 152 D HN 0.325 nan 8.370 nan 0.000 0.529 153 E N -0.500 119.703 120.200 0.005 0.000 2.583 153 E HA 0.155 4.499 4.350 -0.011 0.000 0.213 153 E C 0.071 176.643 176.600 -0.047 0.000 0.989 153 E CA -0.409 55.986 56.400 -0.010 0.000 0.991 153 E CB 0.767 30.464 29.700 -0.004 0.000 1.040 153 E HN 0.174 nan 8.360 nan 0.000 0.481 154 R N 0.495 120.950 120.500 -0.074 0.000 2.459 154 R HA 0.307 4.640 4.340 -0.011 0.000 0.281 154 R C -0.519 175.743 176.300 -0.064 0.000 1.050 154 R CA -0.443 55.568 56.100 -0.149 0.000 1.055 154 R CB 0.427 30.637 30.300 -0.150 0.000 1.045 154 R HN -0.027 nan 8.270 nan 0.000 0.495 155 Y N 0.000 120.242 120.300 -0.097 0.000 2.660 155 Y HA 0.000 4.541 4.550 -0.015 0.000 0.201 155 Y CA 0.000 58.050 58.100 -0.084 0.000 1.940 155 Y CB 0.000 38.374 38.460 -0.144 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758