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 2hb5_1_A DATA FIRST_RESID 7 DATA SEQUENCE HGTRPDLTDQ PLPDADHTWY TDGSSLLQEG QRKAGAAVTT ETEVIWAKAL DATA SEQUENCE PAGTSAQRAE LIALTQALKX AEGKKLNVYT DSRYAFATAH LTSEGKEIKN DATA SEQUENCE KDEILALLKA LFLPKRLSII HCXXXXXGHS AEARGNRXAD QAARKAAITE DATA SEQUENCE TPDTS 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.336 175.328 0.014 0.000 0.993 7 H CA 0.000 56.091 56.048 0.071 0.000 1.023 7 H CB 0.000 nan 29.762 nan 0.000 1.292 8 G N 0.306 109.117 108.800 0.019 0.000 2.545 8 G HA2 0.108 4.092 3.960 0.040 0.000 0.216 8 G HA3 0.108 4.092 3.960 0.040 0.000 0.216 8 G C 1.715 176.573 174.900 -0.070 0.000 1.314 8 G CA 1.161 46.225 45.100 -0.061 0.000 0.906 8 G HN 2.106 nan 8.290 nan 0.000 0.563 9 T N -1.568 112.930 114.554 -0.093 0.000 2.867 9 T HA -0.012 4.363 4.350 0.040 0.000 0.268 9 T C 1.380 176.083 174.700 0.005 0.000 1.057 9 T CA 1.873 63.972 62.100 -0.002 0.000 1.136 9 T CB 0.029 68.930 68.868 0.055 0.000 0.874 9 T HN 0.765 nan 8.240 nan 0.000 0.466 10 R N 2.080 122.444 120.500 -0.227 0.000 2.230 10 R HA 0.299 4.663 4.340 0.040 0.000 0.337 10 R C -2.130 174.082 176.300 -0.147 0.000 1.063 10 R CA -2.054 53.872 56.100 -0.290 0.000 0.935 10 R CB 0.867 30.776 30.300 -0.652 0.000 1.121 10 R HN 0.061 nan 8.270 nan 0.000 0.486 11 P HA -0.211 nan 4.420 nan 0.000 0.217 11 P C 0.167 177.444 177.300 -0.039 0.000 1.151 11 P CA 1.422 64.508 63.100 -0.022 0.000 0.849 11 P CB 0.187 31.895 31.700 0.013 0.000 0.787 12 D N -1.769 118.599 120.400 -0.054 0.000 2.340 12 D HA -0.015 4.649 4.640 0.040 0.000 0.220 12 D C 0.515 176.765 176.300 -0.083 0.000 1.039 12 D CA -0.204 53.763 54.000 -0.055 0.000 0.866 12 D CB -0.962 39.811 40.800 -0.044 0.000 0.913 12 D HN 0.043 nan 8.370 nan 0.000 0.523 13 L N 2.321 123.469 121.223 -0.125 0.000 2.534 13 L HA 0.233 4.597 4.340 0.040 0.000 0.271 13 L C 0.039 176.862 176.870 -0.079 0.000 1.178 13 L CA 0.371 55.117 54.840 -0.156 0.000 0.907 13 L CB 0.177 42.071 42.059 -0.275 0.000 1.164 13 L HN 0.172 nan 8.230 nan 0.000 0.482 14 T N 0.635 115.150 114.554 -0.065 0.000 2.950 14 T HA 0.449 4.823 4.350 0.040 0.000 0.288 14 T C 0.339 175.049 174.700 0.017 0.000 1.035 14 T CA -0.122 61.970 62.100 -0.014 0.000 1.028 14 T CB 1.539 70.392 68.868 -0.025 0.000 1.109 14 T HN 0.670 nan 8.240 nan 0.000 0.514 15 D N -0.802 119.638 120.400 0.068 0.000 2.433 15 D HA 0.037 4.701 4.640 0.040 0.000 0.211 15 D C 0.102 176.437 176.300 0.058 0.000 1.114 15 D CA -0.170 53.913 54.000 0.138 0.000 0.837 15 D CB 0.385 41.331 40.800 0.243 0.000 0.984 15 D HN 0.580 nan 8.370 nan 0.000 0.505 16 Q N 1.708 121.518 119.800 0.016 0.000 2.274 16 Q HA 0.367 4.732 4.340 0.040 0.000 0.260 16 Q C -2.484 173.496 176.000 -0.034 0.000 0.974 16 Q CA -2.263 53.538 55.803 -0.003 0.000 0.876 16 Q CB 2.332 31.075 28.738 0.009 0.000 1.297 16 Q HN 0.054 nan 8.270 nan 0.000 0.446 17 P HA -0.087 nan 4.420 nan 0.000 0.264 17 P C -0.652 176.630 177.300 -0.031 0.000 1.183 17 P CA 0.457 63.530 63.100 -0.044 0.000 0.763 17 P CB 0.589 32.302 31.700 0.022 0.000 0.807 18 L N 5.877 127.070 121.223 -0.050 0.000 2.416 18 L HA 0.101 4.465 4.340 0.040 0.000 0.272 18 L C -1.037 175.815 176.870 -0.030 0.000 1.161 18 L CA -1.531 53.282 54.840 -0.045 0.000 0.845 18 L CB 0.003 42.022 42.059 -0.067 0.000 1.119 18 L HN 0.261 nan 8.230 nan 0.000 0.464 19 P HA -0.069 nan 4.420 nan 0.000 0.229 19 P C -0.231 177.056 177.300 -0.022 0.000 1.160 19 P CA 0.833 63.925 63.100 -0.014 0.000 0.777 19 P CB 0.161 31.855 31.700 -0.011 0.000 0.814 20 D N -1.435 118.943 120.400 -0.038 0.000 2.861 20 D HA 0.287 4.951 4.640 0.040 0.000 0.357 20 D C -0.395 175.860 176.300 -0.076 0.000 1.250 20 D CA -0.725 53.245 54.000 -0.048 0.000 0.802 20 D CB -0.074 40.700 40.800 -0.044 0.000 1.141 20 D HN -0.107 nan 8.370 nan 0.000 0.489 21 A N 0.324 123.092 122.820 -0.085 0.000 2.340 21 A HA 0.302 4.646 4.320 0.040 0.000 0.268 21 A C 0.857 178.332 177.584 -0.181 0.000 1.100 21 A CA -0.392 51.565 52.037 -0.132 0.000 0.803 21 A CB 0.753 19.676 19.000 -0.128 0.000 1.043 21 A HN 0.151 nan 8.150 nan 0.000 0.488 22 D N -0.081 120.148 120.400 -0.284 0.000 2.249 22 D HA 0.028 4.692 4.640 0.040 0.000 0.205 22 D C -0.123 175.793 176.300 -0.640 0.000 0.962 22 D CA 1.537 55.266 54.000 -0.451 0.000 0.860 22 D CB 0.068 40.525 40.800 -0.571 0.000 0.955 22 D HN 0.758 nan 8.370 nan 0.000 0.505 23 H N -1.526 117.334 119.070 -0.351 0.000 2.806 23 H HA 0.380 4.960 4.556 0.040 0.000 0.367 23 H C -0.825 174.188 175.328 -0.525 0.000 1.136 23 H CA -0.539 55.155 56.048 -0.589 0.000 1.178 23 H CB 2.022 30.977 29.762 -1.344 0.000 1.718 23 H HN -0.325 nan 8.280 nan 0.000 0.540 24 T N 3.349 117.781 114.554 -0.203 0.000 2.934 24 T HA 0.161 4.535 4.350 0.040 0.000 0.328 24 T C -1.018 173.738 174.700 0.094 0.000 1.068 24 T CA -0.744 61.322 62.100 -0.057 0.000 1.018 24 T CB 0.094 69.007 68.868 0.075 0.000 1.009 24 T HN 0.268 nan 8.240 nan 0.000 0.471 25 W N 2.019 123.270 121.300 -0.082 0.000 2.719 25 W HA 0.628 5.311 4.660 0.038 0.000 0.352 25 W C -0.899 175.450 176.519 -0.282 0.000 1.085 25 W CA -1.712 55.586 57.345 -0.079 0.000 1.187 25 W CB 0.796 30.256 29.460 -0.000 0.000 1.417 25 W HN 0.477 nan 8.180 nan 0.000 0.557 26 Y N 0.369 120.887 120.300 0.363 0.000 2.425 26 Y HA 0.499 5.072 4.550 0.039 0.000 0.344 26 Y C 0.636 176.651 175.900 0.191 0.000 0.969 26 Y CA -0.987 57.268 58.100 0.259 0.000 1.052 26 Y CB 1.953 40.499 38.460 0.143 0.000 1.215 26 Y HN 0.223 nan 8.280 nan 0.000 0.451 27 T N -1.043 113.693 114.554 0.303 0.000 2.908 27 T HA 0.756 5.130 4.350 0.040 0.000 0.290 27 T C -1.392 173.428 174.700 0.200 0.000 1.034 27 T CA -0.674 61.556 62.100 0.215 0.000 1.010 27 T CB 2.550 71.515 68.868 0.162 0.000 1.068 27 T HN 0.624 nan 8.240 nan 0.000 0.481 28 D N -0.665 119.837 120.400 0.171 0.000 2.717 28 D HA 0.570 5.234 4.640 0.040 0.000 0.223 28 D C -0.726 175.657 176.300 0.137 0.000 1.240 28 D CA -0.401 53.687 54.000 0.147 0.000 0.801 28 D CB 1.707 42.582 40.800 0.125 0.000 1.556 28 D HN 0.996 nan 8.370 nan 0.000 0.462 29 G N 0.624 109.497 108.800 0.121 0.000 2.513 29 G HA2 0.542 4.526 3.960 0.040 0.000 0.317 29 G HA3 0.542 4.526 3.960 0.040 0.000 0.317 29 G C -1.282 173.667 174.900 0.081 0.000 1.277 29 G CA -0.591 44.575 45.100 0.110 0.000 0.955 29 G HN 0.351 nan 8.290 nan 0.000 0.484 30 S N 0.134 115.871 115.700 0.062 0.000 2.548 30 S HA 0.780 5.274 4.470 0.040 0.000 0.286 30 S C -0.814 173.804 174.600 0.030 0.000 1.098 30 S CA -0.559 57.665 58.200 0.041 0.000 0.930 30 S CB 2.038 65.256 63.200 0.030 0.000 1.070 30 S HN 0.954 nan 8.310 nan 0.000 0.480 31 S N 4.074 119.787 115.700 0.022 0.000 2.737 31 S HA 0.600 5.094 4.470 0.040 0.000 0.269 31 S C -1.460 173.144 174.600 0.008 0.000 1.150 31 S CA -0.621 57.587 58.200 0.013 0.000 1.077 31 S CB -0.073 63.134 63.200 0.012 0.000 1.075 31 S HN 0.689 nan 8.310 nan 0.000 0.476 32 L N 3.602 124.827 121.223 0.004 0.000 2.342 32 L HA 0.674 5.038 4.340 0.040 0.000 0.271 32 L C -0.751 176.118 176.870 -0.001 0.000 1.008 32 L CA -1.158 53.683 54.840 0.001 0.000 0.818 32 L CB 1.743 43.801 42.059 -0.000 0.000 1.296 32 L HN 0.475 nan 8.230 nan 0.000 0.427 33 L N 2.620 123.842 121.223 -0.002 0.000 2.259 33 L HA 0.314 4.678 4.340 0.040 0.000 0.288 33 L C -0.259 176.609 176.870 -0.003 0.000 1.051 33 L CA 0.344 55.182 54.840 -0.003 0.000 0.824 33 L CB 0.918 42.975 42.059 -0.003 0.000 1.206 33 L HN 0.597 nan 8.230 nan 0.000 0.429 34 Q N 4.503 124.301 119.800 -0.004 0.000 2.431 34 Q HA 0.276 4.640 4.340 0.040 0.000 0.249 34 Q C -0.521 175.476 176.000 -0.005 0.000 1.025 34 Q CA -0.218 55.582 55.803 -0.005 0.000 0.835 34 Q CB 0.404 29.138 28.738 -0.007 0.000 1.207 34 Q HN 0.684 nan 8.270 nan 0.000 0.490 35 E N 2.687 122.884 120.200 -0.005 0.000 2.252 35 E HA -0.308 4.067 4.350 0.040 0.000 0.218 35 E C 0.520 177.117 176.600 -0.004 0.000 1.253 35 E CA 0.383 56.780 56.400 -0.004 0.000 0.705 35 E CB -1.663 28.034 29.700 -0.005 0.000 1.172 35 E HN 1.170 nan 8.360 nan 0.000 0.369 36 G N 0.286 109.084 108.800 -0.004 0.000 2.184 36 G HA2 -0.415 3.569 3.960 0.040 0.000 0.264 36 G HA3 -0.415 3.569 3.960 0.040 0.000 0.264 36 G C 0.142 175.040 174.900 -0.003 0.000 0.975 36 G CA 0.767 45.865 45.100 -0.003 0.000 0.642 36 G HN 0.456 nan 8.290 nan 0.000 0.536 37 Q N -0.188 119.610 119.800 -0.004 0.000 2.290 37 Q HA 0.636 5.000 4.340 0.040 0.000 0.259 37 Q C 0.085 176.083 176.000 -0.004 0.000 0.941 37 Q CA -1.044 54.757 55.803 -0.004 0.000 0.912 37 Q CB 0.705 29.441 28.738 -0.005 0.000 1.244 37 Q HN 0.206 nan 8.270 nan 0.000 0.441 38 R N 3.217 123.716 120.500 -0.003 0.000 2.248 38 R HA 0.190 4.555 4.340 0.040 0.000 0.337 38 R C -1.057 175.241 176.300 -0.002 0.000 1.085 38 R CA 0.269 56.368 56.100 -0.002 0.000 0.934 38 R CB 0.284 30.583 30.300 -0.001 0.000 1.034 38 R HN 0.433 nan 8.270 nan 0.000 0.465 39 K N 2.366 122.765 120.400 -0.002 0.000 2.207 39 K HA 0.759 5.103 4.320 0.040 0.000 0.255 39 K C -1.090 175.510 176.600 -0.000 0.000 0.941 39 K CA -0.894 55.390 56.287 -0.004 0.000 0.825 39 K CB 2.173 34.669 32.500 -0.008 0.000 1.119 39 K HN 0.616 nan 8.250 nan 0.000 0.430 40 A N 1.039 123.859 122.820 -0.000 0.000 2.556 40 A HA 0.895 5.239 4.320 0.040 0.000 0.294 40 A C -0.924 176.661 177.584 0.001 0.000 1.091 40 A CA -0.610 51.432 52.037 0.007 0.000 0.704 40 A CB 2.096 21.107 19.000 0.017 0.000 1.300 40 A HN 0.752 nan 8.150 nan 0.000 0.406 41 G N -1.227 107.579 108.800 0.011 0.000 2.660 41 G HA2 0.862 4.847 3.960 0.040 0.000 0.290 41 G HA3 0.862 4.847 3.960 0.040 0.000 0.290 41 G C -1.030 173.892 174.900 0.036 0.000 1.432 41 G CA 0.198 45.295 45.100 -0.004 0.000 0.807 41 G HN 2.027 nan 8.290 nan 0.000 0.485 42 A N -1.105 121.735 122.820 0.033 0.000 2.572 42 A HA 1.078 5.422 4.320 0.040 0.000 0.295 42 A C -0.449 177.232 177.584 0.161 0.000 1.072 42 A CA 0.061 52.194 52.037 0.161 0.000 0.691 42 A CB 1.671 20.865 19.000 0.323 0.000 1.291 42 A HN 2.498 nan 8.150 nan 0.000 0.404 43 A N 0.206 123.186 122.820 0.268 0.000 2.606 43 A HA 0.763 5.107 4.320 0.040 0.000 0.293 43 A C -1.609 176.145 177.584 0.284 0.000 1.082 43 A CA -0.461 51.736 52.037 0.267 0.000 0.685 43 A CB 1.398 20.453 19.000 0.092 0.000 1.284 43 A HN 1.650 nan 8.150 nan 0.000 0.408 44 V N 1.492 121.559 119.914 0.255 0.000 2.577 44 V HA 0.817 4.961 4.120 0.040 0.000 0.303 44 V C 0.078 176.160 176.094 -0.020 0.000 1.042 44 V CA 0.212 62.555 62.300 0.072 0.000 0.872 44 V CB 1.757 33.513 31.823 -0.111 0.000 0.998 44 V HN 1.436 nan 8.190 nan 0.000 0.423 45 T N 0.202 114.773 114.554 0.029 0.000 2.841 45 T HA 0.742 5.116 4.350 0.040 0.000 0.296 45 T C -0.051 174.765 174.700 0.193 0.000 1.166 45 T CA -0.106 62.017 62.100 0.040 0.000 1.007 45 T CB 2.118 71.033 68.868 0.078 0.000 1.253 45 T HN 0.773 nan 8.240 nan 0.000 0.511 46 T N -1.732 112.941 114.554 0.199 0.000 2.902 46 T HA 0.425 4.799 4.350 0.040 0.000 0.287 46 T C 1.186 176.059 174.700 0.289 0.000 1.048 46 T CA -0.301 62.031 62.100 0.386 0.000 0.941 46 T CB 0.638 69.685 68.868 0.299 0.000 1.432 46 T HN 0.832 nan 8.240 nan 0.000 0.586 47 E N 0.142 120.489 120.200 0.244 0.000 2.160 47 E HA -0.174 4.201 4.350 0.040 0.000 0.195 47 E C 1.451 178.017 176.600 -0.057 0.000 0.991 47 E CA 1.792 58.180 56.400 -0.020 0.000 0.810 47 E CB -0.160 29.558 29.700 0.030 0.000 0.742 47 E HN 0.866 nan 8.360 nan 0.000 0.466 48 T N -3.341 111.223 114.554 0.017 0.000 3.087 48 T HA 0.199 4.573 4.350 0.040 0.000 0.283 48 T C 0.131 174.838 174.700 0.012 0.000 0.956 48 T CA -0.550 61.549 62.100 -0.001 0.000 0.894 48 T CB 0.498 69.369 68.868 0.005 0.000 1.160 48 T HN 0.051 nan 8.240 nan 0.000 0.532 49 E N 1.060 121.281 120.200 0.034 0.000 2.266 49 E HA 0.581 4.955 4.350 0.040 0.000 0.268 49 E C -1.329 175.277 176.600 0.009 0.000 0.879 49 E CA -0.878 55.536 56.400 0.022 0.000 0.762 49 E CB 2.439 32.160 29.700 0.034 0.000 1.199 49 E HN 0.076 nan 8.360 nan 0.000 0.422 50 V N 6.412 126.321 119.914 -0.009 0.000 2.488 50 V HA 0.120 4.264 4.120 0.040 0.000 0.277 50 V C 1.068 177.139 176.094 -0.040 0.000 1.046 50 V CA 0.103 62.389 62.300 -0.023 0.000 0.986 50 V CB 0.729 32.534 31.823 -0.030 0.000 0.989 50 V HN 0.720 nan 8.190 nan 0.000 0.475 51 I N 0.743 121.269 120.570 -0.073 0.000 4.139 51 I HA 0.472 4.666 4.170 0.040 0.000 0.335 51 I C 0.091 176.220 176.117 0.020 0.000 1.327 51 I CA -0.068 61.176 61.300 -0.093 0.000 1.112 51 I CB 0.443 38.284 38.000 -0.265 0.000 1.058 51 I HN 0.606 nan 8.210 nan 0.000 0.396 52 W N 1.728 122.918 121.300 -0.183 0.000 3.953 52 W HA 0.666 5.349 4.660 0.039 0.000 0.286 52 W C -2.043 174.417 176.519 -0.098 0.000 1.256 52 W CA -0.348 56.913 57.345 -0.140 0.000 1.244 52 W CB 1.339 30.695 29.460 -0.173 0.000 1.262 52 W HN 0.081 nan 8.180 nan 0.000 0.522 53 A N 5.165 127.563 122.820 -0.704 0.000 2.577 53 A HA 0.786 5.130 4.320 0.040 0.000 0.297 53 A C -1.491 175.601 177.584 -0.821 0.000 1.060 53 A CA -0.836 50.804 52.037 -0.661 0.000 0.697 53 A CB 1.743 20.582 19.000 -0.268 0.000 1.281 53 A HN 0.664 nan 8.150 nan 0.000 0.402 54 K N 0.729 120.697 120.400 -0.720 0.000 2.597 54 K HA 0.802 5.146 4.320 0.040 0.000 0.282 54 K C -0.541 175.904 176.600 -0.258 0.000 0.975 54 K CA -0.373 55.625 56.287 -0.482 0.000 0.867 54 K CB 1.723 33.887 32.500 -0.561 0.000 1.465 54 K HN 1.611 nan 8.250 nan 0.000 0.417 55 A N 2.482 125.204 122.820 -0.163 0.000 2.340 55 A HA 0.586 4.930 4.320 0.040 0.000 0.268 55 A C -0.410 177.141 177.584 -0.054 0.000 1.100 55 A CA -0.742 51.243 52.037 -0.088 0.000 0.803 55 A CB 0.157 19.117 19.000 -0.068 0.000 1.043 55 A HN 0.581 nan 8.150 nan 0.000 0.488 56 L N 1.837 123.048 121.223 -0.019 0.000 2.313 56 L HA 0.430 4.794 4.340 0.040 0.000 0.268 56 L C -2.236 174.638 176.870 0.007 0.000 1.010 56 L CA -2.348 52.497 54.840 0.009 0.000 0.814 56 L CB 1.630 43.710 42.059 0.035 0.000 1.304 56 L HN 0.417 nan 8.230 nan 0.000 0.441 57 P HA -0.032 nan 4.420 nan 0.000 0.265 57 P C -0.684 176.621 177.300 0.008 0.000 1.187 57 P CA -0.100 63.007 63.100 0.010 0.000 0.766 57 P CB 0.426 32.136 31.700 0.016 0.000 0.820 58 A N 3.205 126.028 122.820 0.004 0.000 2.565 58 A HA 0.385 4.729 4.320 0.040 0.000 0.237 58 A C 1.608 179.195 177.584 0.005 0.000 1.053 58 A CA 0.924 52.962 52.037 0.002 0.000 0.755 58 A CB -1.294 17.706 19.000 0.000 0.000 0.980 58 A HN 0.890 nan 8.150 nan 0.000 0.506 59 G N 1.636 110.439 108.800 0.005 0.000 2.213 59 G HA2 -0.205 3.779 3.960 0.040 0.000 0.236 59 G HA3 -0.205 3.779 3.960 0.040 0.000 0.236 59 G C 0.499 175.403 174.900 0.008 0.000 0.991 59 G CA 0.336 45.439 45.100 0.005 0.000 0.629 59 G HN 1.256 nan 8.290 nan 0.000 0.517 60 T N 2.718 117.280 114.554 0.013 0.000 2.867 60 T HA 0.461 4.835 4.350 0.040 0.000 0.297 60 T C 1.090 175.799 174.700 0.015 0.000 0.989 60 T CA 0.744 62.856 62.100 0.019 0.000 1.159 60 T CB 1.039 69.924 68.868 0.029 0.000 0.928 60 T HN 1.220 nan 8.240 nan 0.000 0.538 61 S N 2.703 118.410 115.700 0.011 0.000 2.614 61 S HA 0.470 4.964 4.470 0.040 0.000 0.265 61 S C 1.740 176.347 174.600 0.010 0.000 1.303 61 S CA -0.471 57.729 58.200 -0.001 0.000 1.000 61 S CB 0.872 64.059 63.200 -0.022 0.000 0.935 61 S HN 0.741 nan 8.310 nan 0.000 0.551 62 A N 0.878 123.698 122.820 0.001 0.000 1.902 62 A HA -0.102 4.243 4.320 0.040 0.000 0.217 62 A C 2.338 179.943 177.584 0.035 0.000 1.181 62 A CA 1.473 53.521 52.037 0.020 0.000 0.623 62 A CB -1.045 17.962 19.000 0.012 0.000 0.818 62 A HN 0.912 nan 8.150 nan 0.000 0.443 63 Q N -1.077 118.713 119.800 -0.017 0.000 2.119 63 Q HA -0.149 4.215 4.340 0.040 0.000 0.201 63 Q C 2.346 178.431 176.000 0.142 0.000 0.972 63 Q CA 1.336 57.136 55.803 -0.004 0.000 0.847 63 Q CB -0.178 28.311 28.738 -0.416 0.000 0.903 63 Q HN 0.678 nan 8.270 nan 0.000 0.433 64 R N 0.495 121.045 120.500 0.083 0.000 2.075 64 R HA -0.097 4.267 4.340 0.040 0.000 0.232 64 R C 2.185 178.553 176.300 0.112 0.000 1.126 64 R CA 1.148 57.313 56.100 0.109 0.000 0.963 64 R CB -0.171 30.169 30.300 0.067 0.000 0.858 64 R HN 0.220 nan 8.270 nan 0.000 0.435 65 A N 0.800 123.678 122.820 0.096 0.000 1.933 65 A HA -0.176 4.168 4.320 0.040 0.000 0.218 65 A C 1.851 179.511 177.584 0.126 0.000 1.175 65 A CA 1.515 53.616 52.037 0.106 0.000 0.628 65 A CB -0.343 18.709 19.000 0.087 0.000 0.814 65 A HN 0.452 nan 8.150 nan 0.000 0.444 66 E N -0.212 120.069 120.200 0.135 0.000 2.110 66 E HA -0.124 4.250 4.350 0.040 0.000 0.193 66 E C 1.896 178.571 176.600 0.125 0.000 0.988 66 E CA 1.116 57.603 56.400 0.145 0.000 0.804 66 E CB -0.230 29.579 29.700 0.182 0.000 0.745 66 E HN 0.642 nan 8.360 nan 0.000 0.458 67 L N 0.360 121.662 121.223 0.131 0.000 2.072 67 L HA -0.137 4.227 4.340 0.040 0.000 0.205 67 L C 2.367 179.262 176.870 0.043 0.000 1.079 67 L CA 0.787 55.669 54.840 0.070 0.000 0.752 67 L CB -0.304 41.805 42.059 0.083 0.000 0.906 67 L HN 0.168 nan 8.230 nan 0.000 0.436 68 I N 0.062 120.674 120.570 0.070 0.000 2.226 68 I HA -0.296 3.899 4.170 0.040 0.000 0.245 68 I C 2.803 178.930 176.117 0.016 0.000 1.100 68 I CA 1.233 62.567 61.300 0.058 0.000 1.374 68 I CB -0.407 37.665 38.000 0.120 0.000 1.057 68 I HN 0.205 nan 8.210 nan 0.000 0.413 69 A N 0.578 123.445 122.820 0.078 0.000 1.873 69 A HA -0.209 4.135 4.320 0.040 0.000 0.215 69 A C 2.239 179.807 177.584 -0.026 0.000 1.186 69 A CA 1.485 53.560 52.037 0.064 0.000 0.616 69 A CB -0.822 18.275 19.000 0.161 0.000 0.823 69 A HN 0.373 nan 8.150 nan 0.000 0.442 70 L N -0.114 121.114 121.223 0.009 0.000 2.046 70 L HA -0.108 4.256 4.340 0.040 0.000 0.208 70 L C 2.411 179.246 176.870 -0.058 0.000 1.077 70 L CA 2.785 57.621 54.840 -0.006 0.000 0.747 70 L CB -1.052 41.007 42.059 -0.001 0.000 0.896 70 L HN 0.373 nan 8.230 nan 0.000 0.432 71 T N -1.087 113.419 114.554 -0.079 0.000 2.746 71 T HA -0.236 4.138 4.350 0.040 0.000 0.267 71 T C 1.761 176.364 174.700 -0.162 0.000 1.039 71 T CA 1.554 63.594 62.100 -0.101 0.000 1.142 71 T CB -0.194 68.627 68.868 -0.079 0.000 0.866 71 T HN 0.359 nan 8.240 nan 0.000 0.444 72 Q N 1.371 120.999 119.800 -0.287 0.000 2.084 72 Q HA 0.032 4.396 4.340 0.040 0.000 0.202 72 Q C 2.290 178.080 176.000 -0.349 0.000 0.978 72 Q CA 1.803 57.300 55.803 -0.508 0.000 0.844 72 Q CB -0.711 27.343 28.738 -1.140 0.000 0.898 72 Q HN 0.507 nan 8.270 nan 0.000 0.426 73 A N 0.127 122.831 122.820 -0.194 0.000 1.877 73 A HA -0.139 4.205 4.320 0.040 0.000 0.216 73 A C 2.122 179.793 177.584 0.146 0.000 1.186 73 A CA 1.485 53.551 52.037 0.048 0.000 0.620 73 A CB -0.824 18.277 19.000 0.168 0.000 0.822 73 A HN 0.454 nan 8.150 nan 0.000 0.443 74 L N -0.458 120.779 121.223 0.022 0.000 2.046 74 L HA -0.150 4.214 4.340 0.040 0.000 0.208 74 L C 1.390 178.264 176.870 0.006 0.000 1.077 74 L CA 1.035 55.874 54.840 -0.000 0.000 0.747 74 L CB -0.553 41.474 42.059 -0.054 0.000 0.896 74 L HN 0.306 nan 8.230 nan 0.000 0.432 78 E N 0.392 120.627 120.200 0.058 0.000 2.558 78 E HA 0.334 4.708 4.350 0.040 0.000 0.255 78 E C 1.372 177.991 176.600 0.033 0.000 0.968 78 E CA 1.430 57.851 56.400 0.035 0.000 0.939 78 E CB 0.063 29.783 29.700 0.033 0.000 0.921 78 E HN 1.548 nan 8.360 nan 0.000 0.477 79 G N 3.585 112.394 108.800 0.015 0.000 2.184 79 G HA2 -0.235 3.749 3.960 0.040 0.000 0.264 79 G HA3 -0.235 3.749 3.960 0.040 0.000 0.264 79 G C -0.018 174.876 174.900 -0.010 0.000 0.975 79 G CA 0.546 45.650 45.100 0.006 0.000 0.642 79 G HN 0.473 nan 8.290 nan 0.000 0.536 80 K N -0.187 120.203 120.400 -0.018 0.000 2.346 80 K HA 0.569 4.913 4.320 0.040 0.000 0.238 80 K C 0.075 176.617 176.600 -0.097 0.000 1.039 80 K CA -0.839 55.411 56.287 -0.063 0.000 0.861 80 K CB 1.031 33.498 32.500 -0.055 0.000 1.278 80 K HN 0.185 nan 8.250 nan 0.000 0.460 81 K N 1.397 121.710 120.400 -0.145 0.000 2.262 81 K HA 0.327 4.671 4.320 0.040 0.000 0.282 81 K C -0.517 175.966 176.600 -0.195 0.000 1.066 81 K CA -0.649 55.550 56.287 -0.146 0.000 0.901 81 K CB 0.673 33.092 32.500 -0.134 0.000 1.089 81 K HN 0.219 nan 8.250 nan 0.000 0.476 82 L N 3.140 124.254 121.223 -0.182 0.000 2.362 82 L HA 0.423 4.787 4.340 0.040 0.000 0.275 82 L C -1.268 175.485 176.870 -0.195 0.000 0.998 82 L CA -0.403 54.298 54.840 -0.232 0.000 0.820 82 L CB 1.559 43.474 42.059 -0.240 0.000 1.270 82 L HN 0.429 nan 8.230 nan 0.000 0.415 83 N N 3.881 122.460 118.700 -0.201 0.000 2.476 83 N HA 0.457 5.221 4.740 0.040 0.000 0.257 83 N C -1.413 173.990 175.510 -0.178 0.000 0.970 83 N CA -0.163 52.776 53.050 -0.186 0.000 0.938 83 N CB 2.203 40.620 38.487 -0.117 0.000 1.144 83 N HN 0.453 nan 8.380 nan 0.000 0.500 84 V N 3.987 123.782 119.914 -0.197 0.000 2.540 84 V HA 0.519 4.663 4.120 0.040 0.000 0.302 84 V C -1.384 174.624 176.094 -0.142 0.000 1.035 84 V CA -0.545 61.711 62.300 -0.074 0.000 0.873 84 V CB 0.984 32.818 31.823 0.019 0.000 0.992 84 V HN 0.468 nan 8.190 nan 0.000 0.428 85 Y N 3.472 123.726 120.300 -0.076 0.000 2.387 85 Y HA 0.750 5.324 4.550 0.039 0.000 0.330 85 Y C 0.559 176.545 175.900 0.143 0.000 1.133 85 Y CA -0.389 57.736 58.100 0.041 0.000 1.152 85 Y CB 2.187 40.667 38.460 0.034 0.000 1.215 85 Y HN 0.638 nan 8.280 nan 0.000 0.466 86 T N 0.737 115.499 114.554 0.345 0.000 2.993 86 T HA 0.248 4.622 4.350 0.040 0.000 0.312 86 T C -0.666 174.247 174.700 0.355 0.000 1.115 86 T CA -0.836 61.439 62.100 0.291 0.000 1.027 86 T CB 0.737 69.731 68.868 0.210 0.000 1.116 86 T HN 0.718 nan 8.240 nan 0.000 0.464 87 D N 1.986 122.567 120.400 0.301 0.000 2.368 87 D HA 0.194 4.858 4.640 0.040 0.000 0.218 87 D C 0.482 176.968 176.300 0.309 0.000 1.112 87 D CA -0.195 54.003 54.000 0.330 0.000 0.834 87 D CB 0.300 41.223 40.800 0.205 0.000 0.953 87 D HN 0.263 nan 8.370 nan 0.000 0.505 88 S N 0.456 116.269 115.700 0.187 0.000 2.410 88 S HA 0.217 4.711 4.470 0.040 0.000 0.304 88 S C 1.017 175.562 174.600 -0.092 0.000 1.095 88 S CA -0.788 57.479 58.200 0.112 0.000 1.089 88 S CB 1.103 64.394 63.200 0.151 0.000 0.968 88 S HN 0.182 nan 8.310 nan 0.000 0.480 89 R N 3.679 124.113 120.500 -0.110 0.000 2.096 89 R HA -0.137 4.227 4.340 0.040 0.000 0.235 89 R C 1.567 177.882 176.300 0.025 0.000 1.127 89 R CA 1.662 57.622 56.100 -0.233 0.000 0.968 89 R CB -0.471 29.842 30.300 0.021 0.000 0.861 89 R HN 0.865 nan 8.270 nan 0.000 0.440 90 Y N 0.695 120.991 120.300 -0.006 0.000 2.145 90 Y HA -0.205 4.355 4.550 0.017 0.000 0.286 90 Y C 2.091 178.013 175.900 0.036 0.000 1.145 90 Y CA 1.696 59.811 58.100 0.026 0.000 1.148 90 Y CB -0.569 37.907 38.460 0.027 0.000 0.981 90 Y HN 0.147 nan 8.280 nan 0.000 0.507 91 A N -0.178 122.614 122.820 -0.047 0.000 1.902 91 A HA -0.195 4.149 4.320 0.040 0.000 0.217 91 A C 2.237 179.763 177.584 -0.096 0.000 1.181 91 A CA 1.520 53.472 52.037 -0.141 0.000 0.623 91 A CB -1.576 17.434 19.000 0.017 0.000 0.818 91 A HN 0.646 nan 8.150 nan 0.000 0.443 92 F N 0.993 120.846 119.950 -0.162 0.000 2.102 92 F HA -0.090 4.455 4.527 0.030 0.000 0.298 92 F C 2.501 178.303 175.800 0.004 0.000 1.105 92 F CA 1.444 59.385 58.000 -0.098 0.000 1.239 92 F CB -0.358 38.510 39.000 -0.221 0.000 0.991 92 F HN 0.240 nan 8.300 nan 0.000 0.474 93 A N -0.716 122.191 122.820 0.144 0.000 1.930 93 A HA -0.132 4.213 4.320 0.040 0.000 0.217 93 A C 2.149 179.694 177.584 -0.065 0.000 1.175 93 A CA 2.069 54.146 52.037 0.067 0.000 0.627 93 A CB -1.378 17.671 19.000 0.082 0.000 0.815 93 A HN 0.439 nan 8.150 nan 0.000 0.443 94 T N 0.383 114.812 114.554 -0.209 0.000 2.788 94 T HA -0.006 4.368 4.350 0.040 0.000 0.268 94 T C 2.090 176.662 174.700 -0.214 0.000 1.044 94 T CA 1.351 63.294 62.100 -0.262 0.000 1.139 94 T CB -0.371 68.215 68.868 -0.469 0.000 0.867 94 T HN 0.577 nan 8.240 nan 0.000 0.454 95 A N 0.699 123.364 122.820 -0.259 0.000 2.178 95 A HA -0.115 4.229 4.320 0.040 0.000 0.218 95 A C 1.705 179.005 177.584 -0.474 0.000 1.157 95 A CA 1.006 52.828 52.037 -0.359 0.000 0.689 95 A CB -0.550 18.188 19.000 -0.436 0.000 0.787 95 A HN 0.604 nan 8.150 nan 0.000 0.465 96 H N -1.190 117.708 119.070 -0.285 0.000 2.586 96 H HA 0.291 4.870 4.556 0.039 0.000 0.273 96 H C -0.137 175.107 175.328 -0.141 0.000 0.997 96 H CA -0.255 55.655 56.048 -0.231 0.000 1.177 96 H CB 0.141 29.752 29.762 -0.251 0.000 1.471 96 H HN 0.321 nan 8.280 nan 0.000 0.538 97 L N 1.853 123.046 121.223 -0.050 0.000 2.416 97 L HA 0.005 4.369 4.340 0.040 0.000 0.272 97 L C 1.650 178.502 176.870 -0.031 0.000 1.161 97 L CA 0.244 55.065 54.840 -0.031 0.000 0.845 97 L CB 1.081 43.114 42.059 -0.043 0.000 1.119 97 L HN 0.185 nan 8.230 nan 0.000 0.464 98 T N -2.655 111.893 114.554 -0.009 0.000 3.001 98 T HA 0.115 4.489 4.350 0.040 0.000 0.251 98 T C 0.491 175.194 174.700 0.005 0.000 1.040 98 T CA -0.086 62.013 62.100 -0.001 0.000 0.985 98 T CB 0.465 69.336 68.868 0.006 0.000 1.011 98 T HN 0.441 nan 8.240 nan 0.000 0.509 99 S N 1.250 116.952 115.700 0.003 0.000 2.548 99 S HA 0.532 5.026 4.470 0.040 0.000 0.278 99 S C -2.280 172.324 174.600 0.007 0.000 1.150 99 S CA -0.672 57.532 58.200 0.006 0.000 0.907 99 S CB 1.500 64.704 63.200 0.007 0.000 1.108 99 S HN 0.580 nan 8.310 nan 0.000 0.459 100 E N 2.578 122.783 120.200 0.008 0.000 2.407 100 E HA 0.528 4.903 4.350 0.040 0.000 0.279 100 E C -0.073 176.535 176.600 0.012 0.000 1.012 100 E CA -0.858 55.549 56.400 0.012 0.000 0.800 100 E CB 0.699 30.406 29.700 0.012 0.000 1.276 100 E HN 0.691 nan 8.360 nan 0.000 0.452 101 G N 0.378 109.187 108.800 0.016 0.000 2.557 101 G HA2 0.231 4.215 3.960 0.040 0.000 0.292 101 G HA3 0.231 4.215 3.960 0.040 0.000 0.292 101 G C 0.403 175.313 174.900 0.016 0.000 1.237 101 G CA -0.275 44.834 45.100 0.015 0.000 0.978 101 G HN 0.518 nan 8.290 nan 0.000 0.498 102 K N -0.639 119.769 120.400 0.014 0.000 2.228 102 K HA 0.007 4.351 4.320 0.040 0.000 0.202 102 K C 0.459 177.070 176.600 0.018 0.000 1.051 102 K CA 0.517 56.813 56.287 0.015 0.000 0.960 102 K CB 0.136 32.643 32.500 0.012 0.000 0.743 102 K HN 0.310 nan 8.250 nan 0.000 0.458 103 E N 2.056 122.267 120.200 0.018 0.000 2.148 103 E HA 0.071 4.445 4.350 0.040 0.000 0.308 103 E C -0.207 176.408 176.600 0.026 0.000 1.278 103 E CA 0.143 56.554 56.400 0.020 0.000 1.368 103 E CB -0.545 29.165 29.700 0.016 0.000 1.229 103 E HN 0.411 nan 8.360 nan 0.000 0.494 104 I N -2.508 118.081 120.570 0.031 0.000 2.865 104 I HA 0.510 4.704 4.170 0.040 0.000 0.302 104 I C -0.474 175.672 176.117 0.048 0.000 1.140 104 I CA -1.551 59.775 61.300 0.043 0.000 1.021 104 I CB 1.810 39.840 38.000 0.051 0.000 1.233 104 I HN -0.313 nan 8.210 nan 0.000 0.427 105 K N 2.847 123.282 120.400 0.059 0.000 2.202 105 K HA 0.342 4.686 4.320 0.040 0.000 0.264 105 K C 0.071 176.722 176.600 0.086 0.000 1.010 105 K CA -0.090 56.230 56.287 0.055 0.000 0.940 105 K CB 0.045 32.564 32.500 0.033 0.000 0.983 105 K HN 0.745 nan 8.250 nan 0.000 0.475 106 N N 1.071 119.814 118.700 0.071 0.000 2.754 106 N HA -0.232 4.532 4.740 0.040 0.000 0.248 106 N C 0.465 176.019 175.510 0.073 0.000 1.093 106 N CA 1.264 54.365 53.050 0.085 0.000 0.699 106 N CB -1.004 37.570 38.487 0.146 0.000 1.016 106 N HN 0.820 nan 8.380 nan 0.000 0.552 107 K N -0.407 120.025 120.400 0.053 0.000 2.044 107 K HA -0.181 4.164 4.320 0.040 0.000 0.210 107 K C 0.817 177.436 176.600 0.032 0.000 1.049 107 K CA 1.667 57.978 56.287 0.040 0.000 0.927 107 K CB -0.106 32.413 32.500 0.031 0.000 0.713 107 K HN -0.022 nan 8.250 nan 0.000 0.443 108 D N 1.152 121.570 120.400 0.031 0.000 2.117 108 D HA -0.119 4.545 4.640 0.040 0.000 0.197 108 D C 1.851 178.166 176.300 0.026 0.000 0.987 108 D CA 1.326 55.342 54.000 0.026 0.000 0.829 108 D CB -0.140 40.676 40.800 0.026 0.000 0.961 108 D HN 0.358 nan 8.370 nan 0.000 0.460 109 E N 0.200 120.422 120.200 0.036 0.000 2.106 109 E HA -0.031 4.343 4.350 0.040 0.000 0.192 109 E C 2.245 178.855 176.600 0.017 0.000 0.984 109 E CA 0.289 56.710 56.400 0.035 0.000 0.806 109 E CB -0.161 29.575 29.700 0.059 0.000 0.750 109 E HN 0.347 nan 8.360 nan 0.000 0.458 110 I N 0.155 120.737 120.570 0.019 0.000 2.252 110 I HA -0.222 3.973 4.170 0.040 0.000 0.245 110 I C 2.159 178.268 176.117 -0.013 0.000 1.102 110 I CA 0.538 61.832 61.300 -0.009 0.000 1.385 110 I CB -0.173 37.826 38.000 -0.001 0.000 1.064 110 I HN 0.148 nan 8.210 nan 0.000 0.414 111 L N 1.319 122.543 121.223 0.002 0.000 2.046 111 L HA -0.164 4.200 4.340 0.040 0.000 0.208 111 L C 2.536 179.408 176.870 0.003 0.000 1.077 111 L CA 2.153 56.996 54.840 0.004 0.000 0.747 111 L CB -0.742 41.322 42.059 0.009 0.000 0.896 111 L HN 0.183 nan 8.230 nan 0.000 0.432 112 A N -0.852 121.968 122.820 0.000 0.000 1.930 112 A HA -0.164 4.180 4.320 0.040 0.000 0.217 112 A C 2.210 179.784 177.584 -0.017 0.000 1.175 112 A CA 1.739 53.774 52.037 -0.004 0.000 0.627 112 A CB -0.916 18.081 19.000 -0.004 0.000 0.815 112 A HN 0.486 nan 8.150 nan 0.000 0.443 113 L N -0.090 121.114 121.223 -0.031 0.000 2.027 113 L HA -0.079 4.286 4.340 0.040 0.000 0.206 113 L C 2.247 179.077 176.870 -0.067 0.000 1.074 113 L CA 1.703 56.507 54.840 -0.060 0.000 0.745 113 L CB -0.587 41.423 42.059 -0.082 0.000 0.898 113 L HN 0.389 nan 8.230 nan 0.000 0.433 114 L N -0.645 120.550 121.223 -0.047 0.000 2.079 114 L HA -0.248 4.117 4.340 0.040 0.000 0.210 114 L C 2.582 179.490 176.870 0.065 0.000 1.081 114 L CA 1.531 56.356 54.840 -0.025 0.000 0.752 114 L CB -0.622 41.438 42.059 0.001 0.000 0.896 114 L HN 0.296 nan 8.230 nan 0.000 0.433 115 K N -0.047 120.396 120.400 0.071 0.000 2.062 115 K HA -0.051 4.293 4.320 0.040 0.000 0.205 115 K C 2.239 178.915 176.600 0.126 0.000 1.051 115 K CA 1.157 57.521 56.287 0.127 0.000 0.941 115 K CB -0.211 32.324 32.500 0.057 0.000 0.719 115 K HN 0.242 nan 8.250 nan 0.000 0.440 116 A N 1.525 124.364 122.820 0.031 0.000 2.019 116 A HA -0.104 4.240 4.320 0.040 0.000 0.219 116 A C 2.033 179.589 177.584 -0.047 0.000 1.164 116 A CA 1.032 53.066 52.037 -0.004 0.000 0.644 116 A CB -0.637 18.339 19.000 -0.041 0.000 0.805 116 A HN 0.172 nan 8.150 nan 0.000 0.449 117 L N -1.976 119.171 121.223 -0.126 0.000 2.129 117 L HA -0.205 4.159 4.340 0.040 0.000 0.212 117 L C 1.839 178.482 176.870 -0.379 0.000 1.087 117 L CA 1.225 55.876 54.840 -0.317 0.000 0.757 117 L CB -0.456 41.294 42.059 -0.515 0.000 0.896 117 L HN 0.445 nan 8.230 nan 0.000 0.434 118 F N -1.084 118.823 119.950 -0.073 0.000 2.797 118 F HA 0.027 4.578 4.527 0.041 0.000 0.302 118 F C 1.928 177.698 175.800 -0.050 0.000 1.130 118 F CA 0.234 58.198 58.000 -0.061 0.000 1.387 118 F CB -0.228 38.740 39.000 -0.053 0.000 1.107 118 F HN -0.048 nan 8.300 nan 0.000 0.577 119 L N -0.230 121.039 121.223 0.077 0.000 2.072 119 L HA 0.015 4.379 4.340 0.040 0.000 0.205 119 L C -1.449 175.430 176.870 0.015 0.000 1.079 119 L CA 0.185 55.052 54.840 0.045 0.000 0.752 119 L CB -1.526 40.548 42.059 0.025 0.000 0.906 119 L HN -0.062 nan 8.230 nan 0.000 0.436 120 P HA -0.005 nan 4.420 nan 0.000 0.272 120 P C 0.144 177.424 177.300 -0.034 0.000 1.223 120 P CA 0.237 63.315 63.100 -0.037 0.000 0.784 120 P CB 0.742 32.397 31.700 -0.074 0.000 0.923 121 K N 2.148 122.526 120.400 -0.036 0.000 2.025 121 K HA -0.090 4.254 4.320 0.040 0.000 0.207 121 K C 0.660 177.233 176.600 -0.046 0.000 1.049 121 K CA 1.286 57.554 56.287 -0.032 0.000 0.933 121 K CB 0.145 32.622 32.500 -0.037 0.000 0.714 121 K HN 0.261 nan 8.250 nan 0.000 0.438 122 R N -0.163 120.296 120.500 -0.069 0.000 2.725 122 R HA 0.453 4.818 4.340 0.040 0.000 0.277 122 R C -2.111 174.127 176.300 -0.103 0.000 0.987 122 R CA -0.808 55.244 56.100 -0.079 0.000 0.901 122 R CB 1.413 31.669 30.300 -0.074 0.000 1.207 122 R HN 0.106 nan 8.270 nan 0.000 0.463 123 L N 1.220 122.374 121.223 -0.115 0.000 2.482 123 L HA 0.575 4.939 4.340 0.040 0.000 0.263 123 L C -1.758 175.029 176.870 -0.138 0.000 0.957 123 L CA 0.032 54.789 54.840 -0.138 0.000 0.836 123 L CB 2.720 44.682 42.059 -0.162 0.000 1.324 123 L HN 0.578 nan 8.230 nan 0.000 0.406 124 S N 5.145 120.759 115.700 -0.143 0.000 2.647 124 S HA 0.698 5.192 4.470 0.040 0.000 0.300 124 S C -0.799 173.707 174.600 -0.156 0.000 1.129 124 S CA -0.353 57.767 58.200 -0.134 0.000 1.029 124 S CB 1.095 64.218 63.200 -0.128 0.000 1.007 124 S HN 0.509 nan 8.310 nan 0.000 0.484 125 I N 4.227 124.726 120.570 -0.118 0.000 2.355 125 I HA 0.447 4.641 4.170 0.040 0.000 0.288 125 I C -1.047 175.114 176.117 0.073 0.000 0.999 125 I CA -0.579 60.673 61.300 -0.079 0.000 1.163 125 I CB 1.201 39.119 38.000 -0.136 0.000 1.316 125 I HN 0.459 nan 8.210 nan 0.000 0.454 126 I N 5.531 126.072 120.570 -0.050 0.000 2.404 126 I HA 0.259 4.453 4.170 0.040 0.000 0.293 126 I C 0.120 176.329 176.117 0.154 0.000 0.992 126 I CA -0.379 60.905 61.300 -0.026 0.000 1.149 126 I CB 1.334 39.023 38.000 -0.517 0.000 1.315 126 I HN 0.509 nan 8.210 nan 0.000 0.446 127 H N 5.921 124.976 119.070 -0.025 0.000 2.705 127 H HA 0.352 4.932 4.556 0.040 0.000 0.291 127 H C -0.138 175.188 175.328 -0.004 0.000 1.085 127 H CA -0.391 55.587 56.048 -0.117 0.000 1.357 127 H CB 0.609 29.997 29.762 -0.622 0.000 1.419 127 H HN 0.925 nan 8.280 nan 0.000 0.462 135 H N -0.274 118.780 119.070 -0.027 0.000 2.662 135 H HA 0.407 4.987 4.556 0.041 0.000 0.268 135 H C 1.430 176.738 175.328 -0.033 0.000 1.152 135 H CA 0.069 56.099 56.048 -0.030 0.000 1.072 135 H CB 0.629 30.378 29.762 -0.022 0.000 1.660 135 H HN 0.587 nan 8.280 nan 0.000 0.584 136 S N -0.370 115.362 115.700 0.053 0.000 2.655 136 S HA 0.467 4.962 4.470 0.040 0.000 0.265 136 S C 1.881 176.464 174.600 -0.028 0.000 1.240 136 S CA -0.212 58.000 58.200 0.020 0.000 0.986 136 S CB 1.512 64.723 63.200 0.018 0.000 0.985 136 S HN 0.254 nan 8.310 nan 0.000 0.562 137 A N 0.630 123.435 122.820 -0.024 0.000 1.933 137 A HA -0.106 4.238 4.320 0.040 0.000 0.218 137 A C 2.173 179.674 177.584 -0.137 0.000 1.175 137 A CA 1.617 53.622 52.037 -0.053 0.000 0.628 137 A CB -1.240 17.764 19.000 0.006 0.000 0.814 137 A HN 1.028 nan 8.150 nan 0.000 0.444 138 E N -0.142 119.997 120.200 -0.101 0.000 2.152 138 E HA 0.052 4.426 4.350 0.040 0.000 0.192 138 E C 1.919 178.391 176.600 -0.212 0.000 0.983 138 E CA 0.984 57.286 56.400 -0.162 0.000 0.818 138 E CB -0.393 29.219 29.700 -0.147 0.000 0.758 138 E HN 0.429 nan 8.360 nan 0.000 0.467 139 A N 1.659 124.394 122.820 -0.141 0.000 1.898 139 A HA -0.093 4.251 4.320 0.040 0.000 0.216 139 A C 2.269 179.735 177.584 -0.196 0.000 1.181 139 A CA 1.338 53.295 52.037 -0.133 0.000 0.620 139 A CB -0.404 18.537 19.000 -0.098 0.000 0.819 139 A HN 0.167 nan 8.150 nan 0.000 0.442 140 R N -0.840 119.529 120.500 -0.219 0.000 2.075 140 R HA -0.081 4.283 4.340 0.040 0.000 0.232 140 R C 2.392 178.478 176.300 -0.356 0.000 1.126 140 R CA 1.110 57.073 56.100 -0.228 0.000 0.963 140 R CB -0.583 29.616 30.300 -0.170 0.000 0.858 140 R HN 0.526 nan 8.270 nan 0.000 0.435 141 G N 1.316 109.711 108.800 -0.674 0.000 2.421 141 G HA2 -0.252 3.733 3.960 0.040 0.000 0.216 141 G HA3 -0.252 3.733 3.960 0.040 0.000 0.216 141 G C 1.183 175.637 174.900 -0.742 0.000 1.171 141 G CA 0.565 44.922 45.100 -1.238 0.000 0.775 141 G HN 0.233 nan 8.290 nan 0.000 0.543 142 N N 0.341 118.764 118.700 -0.462 0.000 2.166 142 N HA -0.060 4.705 4.740 0.040 0.000 0.186 142 N C 1.527 177.000 175.510 -0.062 0.000 1.019 142 N CA 0.387 53.398 53.050 -0.065 0.000 0.856 142 N CB -0.179 38.321 38.487 0.022 0.000 0.993 142 N HN 0.350 nan 8.380 nan 0.000 0.426 146 D N 0.433 120.855 120.400 0.037 0.000 2.097 146 D HA -0.172 4.492 4.640 0.040 0.000 0.195 146 D C 1.865 178.172 176.300 0.012 0.000 0.989 146 D CA 1.802 55.821 54.000 0.031 0.000 0.827 146 D CB -0.188 40.624 40.800 0.021 0.000 0.966 146 D HN 0.673 nan 8.370 nan 0.000 0.456 147 Q N 0.472 120.270 119.800 -0.004 0.000 2.084 147 Q HA -0.121 4.244 4.340 0.040 0.000 0.202 147 Q C 2.023 178.015 176.000 -0.013 0.000 0.978 147 Q CA 1.642 57.438 55.803 -0.013 0.000 0.844 147 Q CB -0.032 28.692 28.738 -0.023 0.000 0.898 147 Q HN 0.206 nan 8.270 nan 0.000 0.426 148 A N 0.341 123.155 122.820 -0.009 0.000 1.930 148 A HA -0.057 4.287 4.320 0.040 0.000 0.217 148 A C 2.220 179.791 177.584 -0.022 0.000 1.175 148 A CA 1.483 53.508 52.037 -0.019 0.000 0.627 148 A CB -0.855 18.138 19.000 -0.012 0.000 0.815 148 A HN 0.535 nan 8.150 nan 0.000 0.443 149 A N -0.150 122.671 122.820 0.003 0.000 1.898 149 A HA -0.114 4.230 4.320 0.040 0.000 0.216 149 A C 2.245 179.825 177.584 -0.007 0.000 1.181 149 A CA 1.378 53.418 52.037 0.006 0.000 0.620 149 A CB -0.413 18.614 19.000 0.044 0.000 0.819 149 A HN 0.531 nan 8.150 nan 0.000 0.442 150 R N -0.483 120.015 120.500 -0.003 0.000 2.092 150 R HA -0.095 4.269 4.340 0.040 0.000 0.231 150 R C 2.337 178.625 176.300 -0.020 0.000 1.119 150 R CA 1.509 57.604 56.100 -0.008 0.000 0.970 150 R CB -0.262 30.035 30.300 -0.005 0.000 0.864 150 R HN 0.590 nan 8.270 nan 0.000 0.440 151 K N 0.830 121.214 120.400 -0.026 0.000 2.057 151 K HA -0.124 4.220 4.320 0.040 0.000 0.207 151 K C 2.068 178.640 176.600 -0.046 0.000 1.049 151 K CA 1.436 57.703 56.287 -0.034 0.000 0.931 151 K CB -0.091 32.386 32.500 -0.038 0.000 0.714 151 K HN 0.146 nan 8.250 nan 0.000 0.440 152 A N 1.026 123.811 122.820 -0.060 0.000 1.902 152 A HA -0.105 4.239 4.320 0.040 0.000 0.217 152 A C 2.336 179.883 177.584 -0.062 0.000 1.181 152 A CA 1.889 53.877 52.037 -0.081 0.000 0.623 152 A CB -0.857 18.071 19.000 -0.120 0.000 0.818 152 A HN 0.490 nan 8.150 nan 0.000 0.443 153 A N -0.256 122.538 122.820 -0.044 0.000 1.902 153 A HA -0.062 4.283 4.320 0.040 0.000 0.217 153 A C 2.092 179.660 177.584 -0.027 0.000 1.181 153 A CA 1.629 53.648 52.037 -0.030 0.000 0.623 153 A CB -0.533 18.458 19.000 -0.016 0.000 0.818 153 A HN 0.512 nan 8.150 nan 0.000 0.443 154 I N -0.580 119.974 120.570 -0.026 0.000 2.584 154 I HA -0.097 4.097 4.170 0.040 0.000 0.255 154 I C 2.335 178.436 176.117 -0.026 0.000 1.145 154 I CA 1.623 62.909 61.300 -0.022 0.000 1.462 154 I CB -0.054 37.935 38.000 -0.019 0.000 1.102 154 I HN 0.507 nan 8.210 nan 0.000 0.433 155 T N -3.292 111.242 114.554 -0.033 0.000 3.023 155 T HA 0.278 4.652 4.350 0.040 0.000 0.253 155 T C 0.524 175.200 174.700 -0.040 0.000 1.038 155 T CA -0.242 61.838 62.100 -0.034 0.000 0.962 155 T CB 0.162 69.009 68.868 -0.034 0.000 1.018 155 T HN 0.149 nan 8.240 nan 0.000 0.521 156 E N 1.007 121.179 120.200 -0.047 0.000 2.281 156 E HA 0.519 4.893 4.350 0.040 0.000 0.262 156 E C -1.040 175.532 176.600 -0.046 0.000 0.933 156 E CA -0.911 55.457 56.400 -0.053 0.000 0.809 156 E CB 1.947 31.602 29.700 -0.076 0.000 1.242 156 E HN 0.070 nan 8.360 nan 0.000 0.418 157 T N 3.038 117.565 114.554 -0.044 0.000 2.829 157 T HA 0.352 4.726 4.350 0.040 0.000 0.282 157 T C -2.159 172.518 174.700 -0.039 0.000 0.990 157 T CA -1.299 60.780 62.100 -0.035 0.000 1.028 157 T CB 1.018 69.869 68.868 -0.028 0.000 0.951 157 T HN 0.313 nan 8.240 nan 0.000 0.460 158 P HA 0.317 nan 4.420 nan 0.000 0.276 158 P C -0.095 177.194 177.300 -0.019 0.000 1.252 158 P CA -0.441 62.643 63.100 -0.027 0.000 0.802 158 P CB 1.037 32.728 31.700 -0.016 0.000 1.035 159 D N -0.424 119.968 120.400 -0.013 0.000 2.317 159 D HA 0.040 4.704 4.640 0.040 0.000 0.211 159 D C 1.052 177.353 176.300 0.002 0.000 0.966 159 D CA 1.335 55.332 54.000 -0.005 0.000 0.876 159 D CB 0.074 40.876 40.800 0.003 0.000 0.927 159 D HN 0.622 nan 8.370 nan 0.000 0.519 160 T N -1.089 113.468 114.554 0.004 0.000 2.906 160 T HA 0.517 4.891 4.350 0.040 0.000 0.295 160 T C 0.221 174.924 174.700 0.004 0.000 1.061 160 T CA -0.455 61.649 62.100 0.007 0.000 1.000 160 T CB 1.743 70.619 68.868 0.013 0.000 1.103 160 T HN -0.120 nan 8.240 nan 0.000 0.486 161 S N 0.000 115.702 115.700 0.004 0.000 2.498 161 S HA 0.000 4.494 4.470 0.040 0.000 0.327 161 S CA 0.000 58.202 58.200 0.003 0.000 1.107 161 S CB 0.000 63.203 63.200 0.004 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517