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 1bo4_1_A DATA FIRST_RESID 25 DATA SEQUENCE GIIRTCRLGP DQVKSMRAAL DLFGREFGDV ATYSQHQPDS DYLGNLLRSK DATA SEQUENCE TFIALAAFDQ EAVVGALAAY VLPKFEQPRS EIYIYDLAVS GEHRRQGIAT DATA SEQUENCE ALINLLKHEA NALGAYVIYV QADYGDDPAV ALYTKLG 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 25 G C 0.000 174.921 174.900 0.034 0.000 0.946 25 G CA 0.000 45.118 45.100 0.031 0.000 0.502 26 I N 1.597 122.184 120.570 0.029 0.000 8.192 26 I HA -0.172 3.998 4.170 -0.000 0.000 0.126 26 I C -0.753 175.387 176.117 0.038 0.000 1.847 26 I CA 0.311 61.626 61.300 0.026 0.000 2.049 26 I CB -0.584 37.426 38.000 0.018 0.000 3.776 26 I HN 0.202 nan 8.210 nan 0.000 0.173 27 I N 7.184 127.776 120.570 0.037 0.000 2.362 27 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 27 I C 0.479 176.626 176.117 0.050 0.000 0.994 27 I CA -0.526 60.802 61.300 0.046 0.000 1.158 27 I CB 1.495 39.515 38.000 0.033 0.000 1.315 27 I HN 0.405 nan 8.210 nan 0.000 0.451 28 R N 3.713 124.265 120.500 0.086 0.000 2.604 28 R HA 0.657 4.997 4.340 -0.000 0.000 0.287 28 R C -0.425 175.972 176.300 0.162 0.000 0.970 28 R CA -0.652 55.499 56.100 0.085 0.000 0.946 28 R CB 2.210 32.532 30.300 0.037 0.000 1.127 28 R HN 0.662 nan 8.270 nan 0.000 0.473 29 T N -1.814 112.803 114.554 0.106 0.000 2.916 29 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 29 T C -0.133 174.628 174.700 0.102 0.000 1.055 29 T CA -0.789 61.385 62.100 0.123 0.000 1.009 29 T CB 1.450 70.349 68.868 0.052 0.000 1.118 29 T HN 0.930 nan 8.240 nan 0.000 0.497 30 C N 0.910 120.289 119.300 0.130 0.000 3.253 30 C HA 0.831 5.291 4.460 -0.000 0.000 0.342 30 C C -0.815 174.231 174.990 0.094 0.000 1.306 30 C CA -1.240 57.832 59.018 0.090 0.000 1.207 30 C CB 0.728 28.509 27.740 0.069 0.000 1.479 30 C HN 1.448 nan 8.230 nan 0.000 0.469 31 R N 1.654 122.193 120.500 0.065 0.000 2.265 31 R HA 0.730 5.070 4.340 -0.000 0.000 0.314 31 R C -0.806 175.533 176.300 0.064 0.000 1.053 31 R CA -0.349 55.781 56.100 0.050 0.000 0.931 31 R CB 0.360 30.683 30.300 0.037 0.000 1.024 31 R HN 0.804 nan 8.270 nan 0.000 0.457 32 L N 4.042 125.308 121.223 0.072 0.000 2.380 32 L HA 0.406 4.745 4.340 -0.000 0.000 0.273 32 L C 0.974 177.893 176.870 0.082 0.000 1.138 32 L CA -0.089 54.807 54.840 0.093 0.000 0.832 32 L CB 1.230 43.356 42.059 0.113 0.000 1.124 32 L HN 0.902 nan 8.230 nan 0.000 0.454 33 G N 1.949 110.795 108.800 0.075 0.000 2.667 33 G HA2 0.455 4.415 3.960 -0.000 0.000 0.310 33 G HA3 0.455 4.415 3.960 -0.000 0.000 0.310 33 G C -1.962 172.983 174.900 0.075 0.000 1.259 33 G CA -0.945 44.197 45.100 0.069 0.000 1.019 33 G HN 0.460 nan 8.290 nan 0.000 0.496 34 P HA -0.079 nan 4.420 nan 0.000 0.226 34 P C 0.509 177.840 177.300 0.053 0.000 1.146 34 P CA 1.172 64.309 63.100 0.062 0.000 0.773 34 P CB 0.208 31.938 31.700 0.049 0.000 0.772 35 D N -0.775 119.653 120.400 0.046 0.000 2.349 35 D HA -0.072 4.568 4.640 -0.000 0.000 0.215 35 D C 0.911 177.236 176.300 0.042 0.000 1.016 35 D CA 0.328 54.351 54.000 0.037 0.000 0.870 35 D CB -0.307 40.509 40.800 0.026 0.000 0.917 35 D HN 0.279 nan 8.370 nan 0.000 0.524 36 Q N 0.643 120.478 119.800 0.058 0.000 2.263 36 Q HA 0.226 4.565 4.340 -0.000 0.000 0.337 36 Q C 1.187 177.238 176.000 0.085 0.000 0.906 36 Q CA -0.238 55.608 55.803 0.072 0.000 1.124 36 Q CB 1.507 30.297 28.738 0.087 0.000 1.255 36 Q HN -0.025 nan 8.270 nan 0.000 0.435 37 V N 0.639 120.598 119.914 0.075 0.000 2.392 37 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 37 V C 2.053 178.190 176.094 0.073 0.000 1.059 37 V CA 1.951 64.298 62.300 0.079 0.000 1.051 37 V CB -0.237 31.627 31.823 0.068 0.000 0.658 37 V HN 0.458 nan 8.190 nan 0.000 0.455 38 K N -0.190 120.249 120.400 0.064 0.000 2.063 38 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 38 K C 2.395 179.034 176.600 0.065 0.000 1.048 38 K CA 1.810 58.131 56.287 0.057 0.000 0.928 38 K CB -0.352 32.178 32.500 0.051 0.000 0.713 38 K HN 0.373 nan 8.250 nan 0.000 0.442 39 S N 0.907 116.665 115.700 0.097 0.000 2.383 39 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 39 S C 1.812 176.436 174.600 0.039 0.000 1.026 39 S CA 1.071 59.336 58.200 0.110 0.000 0.981 39 S CB -0.129 63.231 63.200 0.268 0.000 0.818 39 S HN 0.215 nan 8.310 nan 0.000 0.472 40 M N 2.213 121.856 119.600 0.072 0.000 2.080 40 M HA -0.065 4.415 4.480 -0.000 0.000 0.260 40 M C 1.848 178.182 176.300 0.058 0.000 1.068 40 M CA 1.606 56.954 55.300 0.080 0.000 1.109 40 M CB -0.408 32.269 32.600 0.128 0.000 1.342 40 M HN 0.060 nan 8.290 nan 0.000 0.405 41 R N -0.529 120.004 120.500 0.055 0.000 2.096 41 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 41 R C 2.173 178.476 176.300 0.005 0.000 1.127 41 R CA 1.353 57.480 56.100 0.045 0.000 0.968 41 R CB -0.720 29.604 30.300 0.041 0.000 0.861 41 R HN 0.547 nan 8.270 nan 0.000 0.440 42 A N 1.095 123.900 122.820 -0.026 0.000 1.969 42 A HA -0.055 4.264 4.320 -0.000 0.000 0.218 42 A C 2.317 179.798 177.584 -0.172 0.000 1.169 42 A CA 1.513 53.502 52.037 -0.080 0.000 0.635 42 A CB -0.405 18.549 19.000 -0.077 0.000 0.810 42 A HN 0.379 nan 8.150 nan 0.000 0.445 43 A N -0.241 122.456 122.820 -0.205 0.000 1.930 43 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 43 A C 2.117 179.439 177.584 -0.437 0.000 1.175 43 A CA 1.290 53.087 52.037 -0.400 0.000 0.627 43 A CB -0.507 18.285 19.000 -0.347 0.000 0.815 43 A HN 0.465 nan 8.150 nan 0.000 0.443 44 L N -0.409 120.765 121.223 -0.082 0.000 2.056 44 L HA -0.179 4.160 4.340 -0.000 0.000 0.207 44 L C 1.980 178.915 176.870 0.108 0.000 1.078 44 L CA 1.392 56.343 54.840 0.186 0.000 0.749 44 L CB -0.663 41.553 42.059 0.261 0.000 0.901 44 L HN 0.343 nan 8.230 nan 0.000 0.433 45 D N 0.097 120.495 120.400 -0.003 0.000 2.144 45 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 45 D C 2.114 178.346 176.300 -0.114 0.000 0.984 45 D CA 1.067 55.056 54.000 -0.019 0.000 0.834 45 D CB -0.053 40.725 40.800 -0.035 0.000 0.955 45 D HN 0.178 nan 8.370 nan 0.000 0.465 46 L N 0.239 121.317 121.223 -0.242 0.000 2.046 46 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 46 L C 2.029 178.659 176.870 -0.400 0.000 1.077 46 L CA 1.383 56.023 54.840 -0.333 0.000 0.747 46 L CB -0.597 41.189 42.059 -0.455 0.000 0.896 46 L HN -0.174 nan 8.230 nan 0.000 0.432 47 F N 0.378 120.047 119.950 -0.468 0.000 2.095 47 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 47 F C 2.560 177.797 175.800 -0.939 0.000 1.104 47 F CA 1.151 58.587 58.000 -0.940 0.000 1.232 47 F CB -1.664 36.867 39.000 -0.782 0.000 0.987 47 F HN 0.190 nan 8.300 nan 0.000 0.475 48 G N -0.364 108.274 108.800 -0.271 0.000 2.440 48 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.218 48 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.218 48 G C 1.939 176.821 174.900 -0.031 0.000 1.154 48 G CA 0.805 45.902 45.100 -0.005 0.000 0.767 48 G HN 0.257 nan 8.290 nan 0.000 0.552 49 R N -0.046 120.395 120.500 -0.098 0.000 2.073 49 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 49 R C 2.451 178.692 176.300 -0.099 0.000 1.120 49 R CA 1.139 57.195 56.100 -0.074 0.000 0.967 49 R CB -0.154 30.098 30.300 -0.081 0.000 0.862 49 R HN 0.245 nan 8.270 nan 0.000 0.436 50 E N -0.005 120.054 120.200 -0.235 0.000 2.274 50 E HA -0.097 4.252 4.350 -0.000 0.000 0.194 50 E C 1.324 177.879 176.600 -0.075 0.000 0.996 50 E CA 0.903 57.169 56.400 -0.222 0.000 0.840 50 E CB 0.049 29.532 29.700 -0.362 0.000 0.772 50 E HN 0.262 nan 8.360 nan 0.000 0.491 51 F N 0.076 120.013 119.950 -0.023 0.000 2.765 51 F HA 0.305 4.832 4.527 -0.000 0.000 0.302 51 F C 1.461 177.284 175.800 0.038 0.000 1.111 51 F CA 0.058 58.055 58.000 -0.004 0.000 1.359 51 F CB -0.280 38.690 39.000 -0.050 0.000 1.097 51 F HN -0.003 nan 8.300 nan 0.000 0.577 52 G N 1.491 110.399 108.800 0.181 0.000 2.295 52 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.287 52 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.287 52 G C -0.129 174.873 174.900 0.169 0.000 1.055 52 G CA 0.598 45.781 45.100 0.139 0.000 0.922 52 G HN 0.354 nan 8.290 nan 0.000 0.503 53 D N -0.856 119.674 120.400 0.217 0.000 3.118 53 D HA 0.265 4.904 4.640 -0.000 0.000 0.286 53 D C 1.510 177.987 176.300 0.295 0.000 1.255 53 D CA 0.043 54.198 54.000 0.259 0.000 0.748 53 D CB 0.321 41.333 40.800 0.354 0.000 1.332 53 D HN 0.056 nan 8.370 nan 0.000 0.575 54 V N 0.853 120.879 119.914 0.187 0.000 2.332 54 V HA -0.238 3.881 4.120 -0.000 0.000 0.248 54 V C 2.668 178.859 176.094 0.162 0.000 1.055 54 V CA 2.276 64.672 62.300 0.160 0.000 1.038 54 V CB -0.660 31.215 31.823 0.086 0.000 0.651 54 V HN 0.489 nan 8.190 nan 0.000 0.450 55 A N -0.070 122.829 122.820 0.132 0.000 1.865 55 A HA -0.268 4.051 4.320 -0.000 0.000 0.217 55 A C 2.415 180.081 177.584 0.137 0.000 1.191 55 A CA 2.701 54.797 52.037 0.097 0.000 0.623 55 A CB -1.180 17.880 19.000 0.100 0.000 0.826 55 A HN 0.493 nan 8.150 nan 0.000 0.444 56 T N -1.524 113.134 114.554 0.173 0.000 2.759 56 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 56 T C 1.415 176.095 174.700 -0.034 0.000 1.042 56 T CA 1.956 64.106 62.100 0.083 0.000 1.140 56 T CB -0.374 68.516 68.868 0.037 0.000 0.864 56 T HN 0.611 nan 8.240 nan 0.000 0.455 57 Y N -0.540 119.848 120.300 0.147 0.000 2.458 57 Y HA 0.373 4.923 4.550 -0.000 0.000 0.254 57 Y C 2.475 178.434 175.900 0.099 0.000 1.120 57 Y CA -0.082 58.111 58.100 0.155 0.000 1.282 57 Y CB 0.477 39.074 38.460 0.228 0.000 1.109 57 Y HN 0.146 nan 8.280 nan 0.000 0.526 58 S N -1.382 114.425 115.700 0.178 0.000 2.593 58 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 58 S C 1.451 176.040 174.600 -0.018 0.000 1.059 58 S CA 0.026 58.276 58.200 0.083 0.000 0.953 58 S CB 0.227 63.471 63.200 0.073 0.000 0.897 58 S HN 0.153 nan 8.310 nan 0.000 0.507 59 Q N 0.498 120.240 119.800 -0.097 0.000 2.392 59 Q HA 0.263 4.603 4.340 -0.000 0.000 0.203 59 Q C -0.192 175.453 176.000 -0.592 0.000 0.917 59 Q CA 0.600 56.206 55.803 -0.329 0.000 0.939 59 Q CB 0.179 28.668 28.738 -0.414 0.000 1.063 59 Q HN 0.622 nan 8.270 nan 0.000 0.516 60 H N -0.047 119.012 119.070 -0.018 0.000 2.767 60 H HA 0.262 4.818 4.556 -0.000 0.000 0.235 60 H C -0.314 174.969 175.328 -0.076 0.000 1.256 60 H CA -0.190 55.828 56.048 -0.050 0.000 0.957 60 H CB 0.524 30.248 29.762 -0.063 0.000 2.117 60 H HN 0.200 nan 8.280 nan 0.000 0.602 61 Q N 2.506 122.309 119.800 0.006 0.000 2.392 61 Q HA 0.161 4.501 4.340 -0.000 0.000 0.262 61 Q C -1.790 174.161 176.000 -0.082 0.000 1.003 61 Q CA -1.426 54.364 55.803 -0.022 0.000 0.888 61 Q CB 0.802 29.545 28.738 0.007 0.000 1.260 61 Q HN 0.279 nan 8.270 nan 0.000 0.435 62 P HA -0.021 nan 4.420 nan 0.000 0.272 62 P C -0.918 176.308 177.300 -0.123 0.000 1.240 62 P CA -0.346 62.565 63.100 -0.314 0.000 0.791 62 P CB 0.497 31.700 31.700 -0.829 0.000 0.978 63 D N -0.675 119.680 120.400 -0.076 0.000 2.369 63 D HA 0.007 4.647 4.640 -0.000 0.000 0.241 63 D C 1.026 177.365 176.300 0.065 0.000 1.271 63 D CA -0.367 53.638 54.000 0.009 0.000 0.942 63 D CB -0.324 40.489 40.800 0.022 0.000 1.129 63 D HN 0.125 nan 8.370 nan 0.000 0.476 64 S N -1.063 114.674 115.700 0.061 0.000 2.402 64 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 64 S C 1.399 176.052 174.600 0.088 0.000 1.021 64 S CA 0.925 59.168 58.200 0.073 0.000 0.974 64 S CB -0.425 62.806 63.200 0.052 0.000 0.800 64 S HN 0.677 nan 8.310 nan 0.000 0.484 65 D N 0.197 120.649 120.400 0.087 0.000 2.097 65 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 65 D C 1.844 178.209 176.300 0.108 0.000 0.989 65 D CA 1.071 55.119 54.000 0.079 0.000 0.827 65 D CB -0.151 40.690 40.800 0.068 0.000 0.966 65 D HN 0.453 nan 8.370 nan 0.000 0.456 66 Y N 0.849 121.147 120.300 -0.004 0.000 2.145 66 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 66 Y C 2.200 178.085 175.900 -0.025 0.000 1.145 66 Y CA 1.062 59.152 58.100 -0.017 0.000 1.148 66 Y CB -0.564 37.882 38.460 -0.022 0.000 0.981 66 Y HN -0.031 nan 8.280 nan 0.000 0.507 67 L N 0.255 121.671 121.223 0.323 0.000 2.083 67 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 67 L C 2.614 179.538 176.870 0.091 0.000 1.083 67 L CA 2.022 56.983 54.840 0.203 0.000 0.752 67 L CB -1.498 40.658 42.059 0.161 0.000 0.899 67 L HN 0.411 nan 8.230 nan 0.000 0.433 68 G N -1.044 107.802 108.800 0.076 0.000 2.408 68 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 68 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 68 G C 1.484 176.396 174.900 0.021 0.000 1.150 68 G CA 0.599 45.730 45.100 0.052 0.000 0.776 68 G HN 0.399 nan 8.290 nan 0.000 0.542 69 N N 0.352 119.038 118.700 -0.022 0.000 2.142 69 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 69 N C 2.069 177.531 175.510 -0.080 0.000 1.023 69 N CA 0.803 53.815 53.050 -0.063 0.000 0.852 69 N CB -0.458 37.957 38.487 -0.120 0.000 0.998 69 N HN 0.253 nan 8.380 nan 0.000 0.424 70 L N 1.554 122.687 121.223 -0.150 0.000 2.012 70 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 70 L C 1.961 178.868 176.870 0.062 0.000 1.073 70 L CA 1.395 56.136 54.840 -0.165 0.000 0.748 70 L CB -0.724 41.130 42.059 -0.341 0.000 0.891 70 L HN 0.099 nan 8.230 nan 0.000 0.431 71 L N -0.852 120.442 121.223 0.117 0.000 2.456 71 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 71 L C 2.540 179.489 176.870 0.131 0.000 1.148 71 L CA 0.750 55.713 54.840 0.205 0.000 0.825 71 L CB -0.451 41.707 42.059 0.166 0.000 0.937 71 L HN 0.310 nan 8.230 nan 0.000 0.450 72 R N 0.223 120.772 120.500 0.082 0.000 2.254 72 R HA 0.011 4.351 4.340 -0.000 0.000 0.195 72 R C 1.193 177.529 176.300 0.060 0.000 0.957 72 R CA 0.277 56.412 56.100 0.058 0.000 1.024 72 R CB 0.347 30.666 30.300 0.032 0.000 0.952 72 R HN 0.360 nan 8.270 nan 0.000 0.484 73 S N -0.206 115.540 115.700 0.077 0.000 2.614 73 S HA 0.127 4.596 4.470 -0.000 0.000 0.265 73 S C 0.437 175.097 174.600 0.099 0.000 1.303 73 S CA -0.577 57.671 58.200 0.081 0.000 1.000 73 S CB 1.581 64.834 63.200 0.088 0.000 0.935 73 S HN 0.200 nan 8.310 nan 0.000 0.551 74 K N 0.081 120.532 120.400 0.084 0.000 2.367 74 K HA 0.069 4.388 4.320 -0.000 0.000 0.194 74 K C 1.234 177.889 176.600 0.093 0.000 1.027 74 K CA 0.696 57.027 56.287 0.073 0.000 1.075 74 K CB 0.017 32.550 32.500 0.054 0.000 0.845 74 K HN 0.875 nan 8.250 nan 0.000 0.529 75 T N -1.386 113.249 114.554 0.136 0.000 3.122 75 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 75 T C -0.129 174.730 174.700 0.264 0.000 1.067 75 T CA -0.415 61.794 62.100 0.181 0.000 0.966 75 T CB -0.241 68.739 68.868 0.187 0.000 1.002 75 T HN -0.002 nan 8.240 nan 0.000 0.542 76 F N 1.218 121.190 119.950 0.038 0.000 2.556 76 F HA 0.722 5.249 4.527 -0.000 0.000 0.314 76 F C -1.799 173.967 175.800 -0.057 0.000 1.106 76 F CA -2.270 55.689 58.000 -0.068 0.000 0.911 76 F CB 1.548 40.497 39.000 -0.085 0.000 1.190 76 F HN -0.012 nan 8.300 nan 0.000 0.448 77 I N 5.412 125.345 120.570 -1.063 0.000 2.478 77 I HA 0.600 4.770 4.170 -0.000 0.000 0.287 77 I C -0.914 174.689 176.117 -0.857 0.000 1.042 77 I CA -0.900 59.983 61.300 -0.696 0.000 1.067 77 I CB 1.867 39.678 38.000 -0.315 0.000 1.233 77 I HN 0.770 nan 8.210 nan 0.000 0.431 78 A N 7.347 129.866 122.820 -0.502 0.000 2.287 78 A HA 0.848 5.168 4.320 -0.000 0.000 0.317 78 A C -1.168 176.373 177.584 -0.072 0.000 1.220 78 A CA -0.373 51.531 52.037 -0.222 0.000 0.835 78 A CB 0.824 19.845 19.000 0.034 0.000 1.180 78 A HN 0.506 nan 8.150 nan 0.000 0.500 79 L N 1.692 122.891 121.223 -0.040 0.000 2.346 79 L HA 0.843 5.183 4.340 -0.000 0.000 0.276 79 L C 0.311 177.159 176.870 -0.037 0.000 1.006 79 L CA -0.158 54.675 54.840 -0.012 0.000 0.817 79 L CB 1.687 43.742 42.059 -0.007 0.000 1.272 79 L HN 0.869 nan 8.230 nan 0.000 0.421 80 A N 2.060 124.858 122.820 -0.037 0.000 2.475 80 A HA 0.970 5.290 4.320 -0.000 0.000 0.301 80 A C -1.150 176.332 177.584 -0.170 0.000 1.059 80 A CA -0.380 51.538 52.037 -0.198 0.000 0.710 80 A CB 1.705 20.509 19.000 -0.327 0.000 1.288 80 A HN 0.784 nan 8.150 nan 0.000 0.408 81 A N 1.125 123.753 122.820 -0.320 0.000 2.318 81 A HA 0.827 5.147 4.320 -0.000 0.000 0.324 81 A C -1.209 176.167 177.584 -0.347 0.000 1.170 81 A CA -0.328 51.609 52.037 -0.166 0.000 0.810 81 A CB 0.287 19.210 19.000 -0.129 0.000 1.198 81 A HN 0.690 nan 8.150 nan 0.000 0.484 82 F N 0.806 120.703 119.950 -0.088 0.000 2.508 82 F HA 0.541 5.068 4.527 -0.000 0.000 0.325 82 F C 0.001 175.751 175.800 -0.082 0.000 1.090 82 F CA -0.599 57.346 58.000 -0.091 0.000 0.945 82 F CB 2.295 41.257 39.000 -0.064 0.000 1.156 82 F HN 0.573 nan 8.300 nan 0.000 0.463 83 D N 2.162 122.607 120.400 0.074 0.000 2.542 83 D HA 0.244 4.883 4.640 -0.000 0.000 0.252 83 D C -0.474 175.869 176.300 0.071 0.000 1.222 83 D CA -0.162 53.867 54.000 0.048 0.000 0.895 83 D CB 0.712 41.504 40.800 -0.014 0.000 1.207 83 D HN 0.472 nan 8.370 nan 0.000 0.558 84 Q N 2.762 122.605 119.800 0.072 0.000 2.494 84 Q HA -0.241 4.099 4.340 -0.000 0.000 0.272 84 Q C -0.498 175.543 176.000 0.067 0.000 1.145 84 Q CA 1.281 57.117 55.803 0.055 0.000 0.943 84 Q CB -1.635 27.134 28.738 0.051 0.000 1.338 84 Q HN 0.940 nan 8.270 nan 0.000 0.492 85 E N -3.583 116.681 120.200 0.107 0.000 2.868 85 E HA -0.234 4.116 4.350 -0.000 0.000 0.278 85 E C -0.223 176.520 176.600 0.239 0.000 1.009 85 E CA 0.724 57.210 56.400 0.144 0.000 0.856 85 E CB -1.243 28.474 29.700 0.029 0.000 1.428 85 E HN 0.590 nan 8.360 nan 0.000 0.423 86 A N 0.296 123.236 122.820 0.200 0.000 2.371 86 A HA 0.598 4.917 4.320 -0.000 0.000 0.311 86 A C 0.096 177.617 177.584 -0.104 0.000 1.068 86 A CA -0.516 51.561 52.037 0.065 0.000 0.744 86 A CB 1.505 20.506 19.000 0.002 0.000 1.239 86 A HN 0.064 nan 8.150 nan 0.000 0.435 87 V N 2.660 122.406 119.914 -0.280 0.000 2.493 87 V HA 0.091 4.211 4.120 -0.000 0.000 0.292 87 V C 1.096 176.934 176.094 -0.427 0.000 1.016 87 V CA 0.830 62.790 62.300 -0.566 0.000 1.097 87 V CB 1.103 32.610 31.823 -0.526 0.000 0.947 87 V HN 0.927 nan 8.190 nan 0.000 0.479 88 V N 4.134 123.769 119.914 -0.465 0.000 3.432 88 V HA 0.652 4.772 4.120 -0.000 0.000 0.298 88 V C 0.623 176.496 176.094 -0.369 0.000 1.464 88 V CA 0.888 62.910 62.300 -0.464 0.000 1.046 88 V CB 0.371 31.801 31.823 -0.654 0.000 0.887 88 V HN 0.943 nan 8.190 nan 0.000 0.441 89 G N -0.026 108.556 108.800 -0.364 0.000 2.755 89 G HA2 0.745 4.705 3.960 -0.000 0.000 0.297 89 G HA3 0.745 4.705 3.960 -0.000 0.000 0.297 89 G C -1.293 173.417 174.900 -0.316 0.000 1.441 89 G CA 0.104 45.039 45.100 -0.275 0.000 0.964 89 G HN 0.828 nan 8.290 nan 0.000 0.540 90 A N 1.434 124.081 122.820 -0.287 0.000 2.515 90 A HA 0.862 5.181 4.320 -0.000 0.000 0.298 90 A C -1.704 175.916 177.584 0.060 0.000 1.059 90 A CA -0.708 51.157 52.037 -0.287 0.000 0.698 90 A CB 2.225 20.749 19.000 -0.794 0.000 1.289 90 A HN 1.481 nan 8.150 nan 0.000 0.404 91 L N 1.692 123.002 121.223 0.146 0.000 2.439 91 L HA 0.820 5.160 4.340 -0.000 0.000 0.270 91 L C -0.635 176.359 176.870 0.208 0.000 0.972 91 L CA -0.177 54.800 54.840 0.229 0.000 0.836 91 L CB 1.181 43.295 42.059 0.092 0.000 1.255 91 L HN 1.144 nan 8.230 nan 0.000 0.404 92 A N 4.417 127.399 122.820 0.270 0.000 2.304 92 A HA 0.942 5.262 4.320 -0.000 0.000 0.314 92 A C -0.679 176.918 177.584 0.022 0.000 1.187 92 A CA -0.028 52.071 52.037 0.103 0.000 0.810 92 A CB 1.318 20.511 19.000 0.322 0.000 1.183 92 A HN 1.097 nan 8.150 nan 0.000 0.487 93 A N 1.783 124.450 122.820 -0.256 0.000 2.515 93 A HA 0.836 5.156 4.320 -0.000 0.000 0.296 93 A C -1.616 175.812 177.584 -0.259 0.000 1.094 93 A CA -0.465 51.522 52.037 -0.084 0.000 0.718 93 A CB 0.998 19.994 19.000 -0.006 0.000 1.307 93 A HN 0.773 nan 8.150 nan 0.000 0.408 94 Y N -0.116 120.312 120.300 0.213 0.000 2.429 94 Y HA 0.519 5.069 4.550 -0.000 0.000 0.342 94 Y C -0.028 175.989 175.900 0.196 0.000 1.004 94 Y CA -0.692 57.545 58.100 0.228 0.000 1.075 94 Y CB 2.318 40.928 38.460 0.250 0.000 1.214 94 Y HN 0.389 nan 8.280 nan 0.000 0.455 95 V N 5.109 125.208 119.914 0.308 0.000 2.350 95 V HA 0.297 4.417 4.120 -0.000 0.000 0.276 95 V C -0.270 175.959 176.094 0.224 0.000 1.028 95 V CA -0.788 61.644 62.300 0.220 0.000 0.860 95 V CB 0.886 32.794 31.823 0.141 0.000 0.990 95 V HN 0.560 nan 8.190 nan 0.000 0.453 96 L N 7.584 128.943 121.223 0.227 0.000 2.255 96 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 96 L C -2.482 174.482 176.870 0.156 0.000 1.046 96 L CA -1.646 53.299 54.840 0.176 0.000 0.816 96 L CB 1.567 43.723 42.059 0.161 0.000 1.197 96 L HN 0.410 nan 8.230 nan 0.000 0.427 97 P HA 0.134 nan 4.420 nan 0.000 0.281 97 P C -0.689 176.686 177.300 0.125 0.000 1.286 97 P CA -0.449 62.721 63.100 0.116 0.000 0.772 97 P CB 0.537 32.297 31.700 0.100 0.000 0.862 98 K N 3.025 123.476 120.400 0.084 0.000 2.258 98 K HA 0.165 4.485 4.320 -0.000 0.000 0.264 98 K C 0.935 177.514 176.600 -0.035 0.000 1.007 98 K CA -0.022 56.252 56.287 -0.022 0.000 0.941 98 K CB 0.089 32.511 32.500 -0.130 0.000 0.966 98 K HN 0.431 nan 8.250 nan 0.000 0.480 99 F N 0.214 120.184 119.950 0.033 0.000 2.446 99 F HA 0.084 4.611 4.527 -0.000 0.000 0.292 99 F C 1.856 177.665 175.800 0.015 0.000 1.096 99 F CA 0.038 58.050 58.000 0.019 0.000 1.438 99 F CB -0.505 38.501 39.000 0.010 0.000 1.107 99 F HN 0.566 nan 8.300 nan 0.000 0.546 100 E N 1.514 121.323 120.200 -0.652 0.000 2.150 100 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 100 E C 0.067 176.568 176.600 -0.164 0.000 0.985 100 E CA 0.902 57.124 56.400 -0.297 0.000 0.814 100 E CB -0.283 29.200 29.700 -0.362 0.000 0.752 100 E HN 0.638 nan 8.360 nan 0.000 0.466 101 Q N -0.006 119.683 119.800 -0.184 0.000 2.462 101 Q HA 0.353 4.693 4.340 -0.000 0.000 0.285 101 Q C -2.641 173.310 176.000 -0.080 0.000 1.035 101 Q CA -2.185 53.548 55.803 -0.116 0.000 0.799 101 Q CB 2.819 31.470 28.738 -0.145 0.000 1.452 101 Q HN -0.016 nan 8.270 nan 0.000 0.404 102 P HA 0.033 nan 4.420 nan 0.000 0.237 102 P C -1.194 176.098 177.300 -0.014 0.000 1.788 102 P CA 0.369 63.458 63.100 -0.019 0.000 1.061 102 P CB -0.193 31.499 31.700 -0.013 0.000 1.967 103 R N -0.029 120.472 120.500 0.001 0.000 2.795 103 R HA 0.778 5.117 4.340 -0.000 0.000 0.268 103 R C -1.131 175.256 176.300 0.146 0.000 1.041 103 R CA -0.882 55.254 56.100 0.060 0.000 0.927 103 R CB 1.002 31.282 30.300 -0.033 0.000 1.235 103 R HN 0.140 nan 8.270 nan 0.000 0.463 104 S N -0.414 115.433 115.700 0.245 0.000 2.569 104 S HA 0.532 5.002 4.470 -0.000 0.000 0.280 104 S C -1.038 173.659 174.600 0.162 0.000 1.111 104 S CA -1.014 57.304 58.200 0.197 0.000 0.887 104 S CB 2.254 65.531 63.200 0.129 0.000 1.095 104 S HN 0.676 nan 8.310 nan 0.000 0.476 105 E N 1.118 121.392 120.200 0.123 0.000 2.248 105 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 105 E C -0.996 175.662 176.600 0.096 0.000 0.877 105 E CA -0.913 55.487 56.400 -0.001 0.000 0.759 105 E CB 1.591 31.355 29.700 0.107 0.000 1.182 105 E HN 0.472 nan 8.360 nan 0.000 0.418 106 I N 2.617 123.162 120.570 -0.041 0.000 2.377 106 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 106 I C -0.817 175.273 176.117 -0.046 0.000 0.987 106 I CA -0.722 60.608 61.300 0.049 0.000 1.185 106 I CB 0.313 38.311 38.000 -0.003 0.000 1.341 106 I HN 0.533 nan 8.210 nan 0.000 0.455 107 Y N 5.487 125.874 120.300 0.145 0.000 2.326 107 Y HA 0.457 5.006 4.550 -0.000 0.000 0.331 107 Y C 0.369 176.435 175.900 0.278 0.000 0.962 107 Y CA -0.674 57.530 58.100 0.174 0.000 1.167 107 Y CB 1.622 40.069 38.460 -0.022 0.000 1.148 107 Y HN 0.342 nan 8.280 nan 0.000 0.463 108 I N 4.635 125.434 120.570 0.381 0.000 2.421 108 I HA -0.059 4.110 4.170 -0.000 0.000 0.291 108 I C 0.533 176.907 176.117 0.429 0.000 1.089 108 I CA 0.176 61.667 61.300 0.318 0.000 1.354 108 I CB 0.398 38.517 38.000 0.198 0.000 1.413 108 I HN 0.755 nan 8.210 nan 0.000 0.513 109 Y N 5.553 126.057 120.300 0.340 0.000 2.138 109 Y HA 0.002 4.552 4.550 -0.000 0.000 0.286 109 Y C 0.683 176.662 175.900 0.133 0.000 1.115 109 Y CA 1.193 59.494 58.100 0.336 0.000 1.105 109 Y CB 0.424 39.150 38.460 0.442 0.000 1.004 109 Y HN 0.437 nan 8.280 nan 0.000 0.494 110 D N 0.353 120.956 120.400 0.340 0.000 2.498 110 D HA 0.368 5.008 4.640 -0.000 0.000 0.247 110 D C -1.454 174.957 176.300 0.184 0.000 1.070 110 D CA -0.233 53.811 54.000 0.073 0.000 0.842 110 D CB 2.079 42.611 40.800 -0.447 0.000 1.361 110 D HN 0.177 nan 8.370 nan 0.000 0.484 111 L N 1.401 122.808 121.223 0.306 0.000 2.516 111 L HA 0.724 5.064 4.340 -0.000 0.000 0.267 111 L C -1.777 175.324 176.870 0.384 0.000 0.957 111 L CA -0.345 54.711 54.840 0.358 0.000 0.860 111 L CB 1.397 43.573 42.059 0.195 0.000 1.265 111 L HN 0.549 nan 8.230 nan 0.000 0.403 112 A N 4.340 127.360 122.820 0.333 0.000 2.574 112 A HA 0.827 5.147 4.320 -0.000 0.000 0.297 112 A C -1.883 175.674 177.584 -0.044 0.000 1.062 112 A CA -0.447 51.648 52.037 0.097 0.000 0.686 112 A CB 2.248 21.178 19.000 -0.116 0.000 1.285 112 A HN 0.371 nan 8.150 nan 0.000 0.403 113 V N 0.835 120.713 119.914 -0.059 0.000 2.735 113 V HA 0.601 4.721 4.120 -0.000 0.000 0.310 113 V C 0.876 176.921 176.094 -0.081 0.000 1.061 113 V CA -0.506 61.744 62.300 -0.083 0.000 0.913 113 V CB 1.954 33.760 31.823 -0.028 0.000 1.005 113 V HN 1.185 nan 8.190 nan 0.000 0.428 114 S N 2.820 118.459 115.700 -0.101 0.000 2.573 114 S HA 0.060 4.529 4.470 -0.000 0.000 0.297 114 S C 1.548 176.183 174.600 0.058 0.000 1.280 114 S CA 0.465 58.648 58.200 -0.029 0.000 1.061 114 S CB 0.772 63.971 63.200 -0.001 0.000 0.812 114 S HN 1.176 nan 8.310 nan 0.000 0.500 115 G N 3.079 111.898 108.800 0.031 0.000 2.498 115 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.219 115 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.219 115 G C 1.031 175.949 174.900 0.029 0.000 1.119 115 G CA 0.250 45.364 45.100 0.024 0.000 0.766 115 G HN 0.781 nan 8.290 nan 0.000 0.552 116 E N 0.059 120.302 120.200 0.071 0.000 2.479 116 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 116 E C 0.188 176.622 176.600 -0.276 0.000 1.049 116 E CA 0.207 56.565 56.400 -0.070 0.000 0.870 116 E CB 0.292 29.935 29.700 -0.096 0.000 0.944 116 E HN 0.604 nan 8.360 nan 0.000 0.492 117 H N -0.705 118.345 119.070 -0.034 0.000 2.665 117 H HA 0.226 4.782 4.556 -0.000 0.000 0.248 117 H C 0.083 175.395 175.328 -0.027 0.000 1.175 117 H CA -0.460 55.570 56.048 -0.031 0.000 0.952 117 H CB 0.406 30.144 29.762 -0.040 0.000 1.883 117 H HN -0.199 nan 8.280 nan 0.000 0.623 118 R N 1.341 121.876 120.500 0.058 0.000 2.707 118 R HA 0.210 4.549 4.340 -0.000 0.000 0.270 118 R C 0.553 176.865 176.300 0.020 0.000 1.083 118 R CA -0.359 55.761 56.100 0.034 0.000 1.182 118 R CB 0.315 30.626 30.300 0.019 0.000 1.084 118 R HN 0.321 nan 8.270 nan 0.000 0.528 119 R N 0.572 121.082 120.500 0.017 0.000 3.516 119 R HA -0.207 4.133 4.340 -0.000 0.000 0.271 119 R C 0.167 176.474 176.300 0.011 0.000 1.098 119 R CA 0.834 56.940 56.100 0.010 0.000 0.732 119 R CB -2.098 28.204 30.300 0.004 0.000 1.152 119 R HN 0.732 nan 8.270 nan 0.000 0.455 120 Q N -0.796 119.016 119.800 0.020 0.000 2.189 120 Q HA 0.246 4.586 4.340 -0.000 0.000 0.223 120 Q C 1.060 177.071 176.000 0.018 0.000 0.828 120 Q CA 0.488 56.305 55.803 0.022 0.000 0.967 120 Q CB 1.068 29.831 28.738 0.042 0.000 1.139 120 Q HN 0.612 nan 8.270 nan 0.000 0.497 121 G N 1.109 109.918 108.800 0.014 0.000 2.132 121 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.234 121 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.234 121 G C 0.649 175.554 174.900 0.008 0.000 0.989 121 G CA 0.312 45.418 45.100 0.009 0.000 0.676 121 G HN 0.359 nan 8.290 nan 0.000 0.522 122 I N 0.474 121.050 120.570 0.009 0.000 2.233 122 I HA -0.074 4.096 4.170 -0.000 0.000 0.243 122 I C 3.101 179.215 176.117 -0.006 0.000 1.093 122 I CA 1.613 62.911 61.300 -0.003 0.000 1.380 122 I CB -0.510 37.481 38.000 -0.015 0.000 1.067 122 I HN 0.311 nan 8.210 nan 0.000 0.413 123 A N 0.528 123.348 122.820 0.001 0.000 1.933 123 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 123 A C 2.371 179.961 177.584 0.010 0.000 1.175 123 A CA 2.432 54.475 52.037 0.010 0.000 0.628 123 A CB -1.102 17.909 19.000 0.019 0.000 0.814 123 A HN 0.387 nan 8.150 nan 0.000 0.444 124 T N 0.341 114.899 114.554 0.006 0.000 2.720 124 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 124 T C 2.198 176.900 174.700 0.003 0.000 1.037 124 T CA 1.657 63.760 62.100 0.004 0.000 1.144 124 T CB -0.444 68.425 68.868 0.002 0.000 0.864 124 T HN 0.611 nan 8.240 nan 0.000 0.444 125 A N 0.982 123.804 122.820 0.002 0.000 1.933 125 A HA 0.054 4.373 4.320 -0.000 0.000 0.218 125 A C 2.291 179.878 177.584 0.004 0.000 1.175 125 A CA 1.083 53.121 52.037 0.001 0.000 0.628 125 A CB -0.740 18.260 19.000 0.001 0.000 0.814 125 A HN 0.477 nan 8.150 nan 0.000 0.444 126 L N -0.688 120.538 121.223 0.004 0.000 2.093 126 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 126 L C 2.398 179.277 176.870 0.016 0.000 1.085 126 L CA 1.000 55.845 54.840 0.008 0.000 0.755 126 L CB -0.413 41.649 42.059 0.006 0.000 0.904 126 L HN 0.362 nan 8.230 nan 0.000 0.435 127 I N -0.118 120.461 120.570 0.015 0.000 2.315 127 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 127 I C 2.111 178.236 176.117 0.014 0.000 1.117 127 I CA 0.873 62.181 61.300 0.014 0.000 1.404 127 I CB -0.354 37.651 38.000 0.009 0.000 1.071 127 I HN 0.361 nan 8.210 nan 0.000 0.419 128 N N 0.849 119.556 118.700 0.013 0.000 2.188 128 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 128 N C 1.862 177.396 175.510 0.039 0.000 1.018 128 N CA 1.092 54.153 53.050 0.018 0.000 0.858 128 N CB -0.325 38.166 38.487 0.007 0.000 0.989 128 N HN 0.230 nan 8.380 nan 0.000 0.426 129 L N 1.572 122.815 121.223 0.033 0.000 2.083 129 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 129 L C 1.979 178.902 176.870 0.088 0.000 1.083 129 L CA 1.221 56.095 54.840 0.057 0.000 0.752 129 L CB -0.777 41.301 42.059 0.032 0.000 0.899 129 L HN 0.124 nan 8.230 nan 0.000 0.433 130 L N -0.280 120.970 121.223 0.045 0.000 2.083 130 L HA -0.237 4.102 4.340 -0.000 0.000 0.209 130 L C 2.383 179.267 176.870 0.025 0.000 1.083 130 L CA 1.924 56.779 54.840 0.026 0.000 0.752 130 L CB -0.737 41.328 42.059 0.011 0.000 0.899 130 L HN 0.435 nan 8.230 nan 0.000 0.433 131 K N -1.185 119.234 120.400 0.032 0.000 2.097 131 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 131 K C 2.008 178.633 176.600 0.042 0.000 1.049 131 K CA 1.466 57.765 56.287 0.020 0.000 0.933 131 K CB -0.288 32.223 32.500 0.018 0.000 0.717 131 K HN 0.416 nan 8.250 nan 0.000 0.442 132 H N 1.478 120.540 119.070 -0.012 0.000 2.353 132 H HA -0.075 4.480 4.556 -0.000 0.000 0.300 132 H C 1.801 177.125 175.328 -0.006 0.000 1.090 132 H CA 1.618 57.661 56.048 -0.007 0.000 1.327 132 H CB 0.244 30.003 29.762 -0.005 0.000 1.383 132 H HN 0.106 nan 8.280 nan 0.000 0.508 133 E N 0.366 120.554 120.200 -0.020 0.000 2.072 133 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 133 E C 2.452 179.002 176.600 -0.083 0.000 0.985 133 E CA 0.936 57.293 56.400 -0.071 0.000 0.801 133 E CB -0.657 29.039 29.700 -0.007 0.000 0.750 133 E HN 0.611 nan 8.360 nan 0.000 0.452 134 A N 2.306 125.094 122.820 -0.053 0.000 1.883 134 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 134 A C 2.108 179.659 177.584 -0.054 0.000 1.186 134 A CA 1.861 53.872 52.037 -0.044 0.000 0.624 134 A CB -0.772 18.203 19.000 -0.042 0.000 0.822 134 A HN 0.260 nan 8.150 nan 0.000 0.444 135 N N 0.615 119.271 118.700 -0.074 0.000 2.104 135 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 135 N C 1.876 177.330 175.510 -0.093 0.000 1.024 135 N CA 1.908 54.914 53.050 -0.073 0.000 0.853 135 N CB -0.345 38.097 38.487 -0.076 0.000 1.008 135 N HN 0.371 nan 8.380 nan 0.000 0.424 136 A N 0.789 123.511 122.820 -0.162 0.000 1.930 136 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 136 A C 2.195 179.737 177.584 -0.069 0.000 1.175 136 A CA 0.779 52.732 52.037 -0.139 0.000 0.627 136 A CB -0.571 18.305 19.000 -0.206 0.000 0.815 136 A HN 0.347 nan 8.150 nan 0.000 0.443 137 L N -1.445 119.744 121.223 -0.056 0.000 2.240 137 L HA 0.210 4.550 4.340 -0.000 0.000 0.211 137 L C 1.754 178.626 176.870 0.002 0.000 1.106 137 L CA 1.893 56.723 54.840 -0.018 0.000 0.793 137 L CB -0.180 41.873 42.059 -0.010 0.000 0.927 137 L HN 0.702 nan 8.230 nan 0.000 0.446 138 G N -1.984 106.816 108.800 -0.001 0.000 2.195 138 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.224 138 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.224 138 G C 0.612 175.547 174.900 0.059 0.000 0.990 138 G CA 0.168 45.283 45.100 0.025 0.000 0.639 138 G HN 0.799 nan 8.290 nan 0.000 0.514 139 A N 0.220 123.067 122.820 0.043 0.000 2.565 139 A HA 0.466 4.785 4.320 -0.000 0.000 0.237 139 A C 0.821 178.436 177.584 0.052 0.000 1.053 139 A CA 1.317 53.381 52.037 0.046 0.000 0.755 139 A CB -0.103 18.888 19.000 -0.015 0.000 0.980 139 A HN 1.695 nan 8.150 nan 0.000 0.506 140 Y N 1.201 121.497 120.300 -0.007 0.000 2.462 140 Y HA 0.551 5.100 4.550 -0.000 0.000 0.261 140 Y C -0.107 175.770 175.900 -0.038 0.000 1.146 140 Y CA -0.313 57.775 58.100 -0.020 0.000 1.283 140 Y CB -0.146 38.305 38.460 -0.015 0.000 1.090 140 Y HN 0.274 nan 8.280 nan 0.000 0.526 141 V N 1.340 120.866 119.914 -0.645 0.000 3.178 141 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 141 V C -1.039 174.810 176.094 -0.409 0.000 1.262 141 V CA -1.384 60.578 62.300 -0.564 0.000 1.030 141 V CB 2.779 34.139 31.823 -0.773 0.000 1.074 141 V HN 0.078 nan 8.190 nan 0.000 0.438 142 I N 2.104 122.439 120.570 -0.391 0.000 2.534 142 I HA 0.500 4.670 4.170 -0.000 0.000 0.288 142 I C -1.628 174.265 176.117 -0.374 0.000 1.077 142 I CA -0.502 60.630 61.300 -0.280 0.000 1.051 142 I CB 2.031 39.933 38.000 -0.162 0.000 1.234 142 I HN 0.492 nan 8.210 nan 0.000 0.425 143 Y N 4.923 125.007 120.300 -0.361 0.000 2.387 143 Y HA 0.678 5.228 4.550 -0.000 0.000 0.336 143 Y C 0.128 176.056 175.900 0.046 0.000 1.067 143 Y CA -0.703 57.271 58.100 -0.210 0.000 1.114 143 Y CB 1.876 40.090 38.460 -0.411 0.000 1.208 143 Y HN 0.161 nan 8.280 nan 0.000 0.458 144 V N 1.621 121.677 119.914 0.236 0.000 3.113 144 V HA 0.328 4.448 4.120 -0.000 0.000 0.316 144 V C -0.563 175.583 176.094 0.086 0.000 1.125 144 V CA -1.456 60.945 62.300 0.167 0.000 1.026 144 V CB 1.947 33.798 31.823 0.047 0.000 1.080 144 V HN 0.679 nan 8.190 nan 0.000 0.444 145 Q N 1.394 121.142 119.800 -0.086 0.000 2.281 145 Q HA 0.375 4.714 4.340 -0.000 0.000 0.267 145 Q C 0.452 176.330 176.000 -0.204 0.000 1.053 145 Q CA -0.092 55.535 55.803 -0.294 0.000 0.905 145 Q CB 1.163 29.724 28.738 -0.296 0.000 1.195 145 Q HN 0.947 nan 8.270 nan 0.000 0.398 146 A N 5.092 127.787 122.820 -0.209 0.000 2.543 146 A HA 0.017 4.336 4.320 -0.000 0.000 0.258 146 A C -0.057 177.348 177.584 -0.299 0.000 1.391 146 A CA -0.236 51.690 52.037 -0.186 0.000 1.066 146 A CB -0.635 18.307 19.000 -0.097 0.000 0.972 146 A HN 0.911 nan 8.150 nan 0.000 0.560 147 D N -1.389 118.840 120.400 -0.285 0.000 2.622 147 D HA -0.167 4.473 4.640 -0.000 0.000 0.227 147 D C -0.181 175.870 176.300 -0.414 0.000 1.159 147 D CA 0.711 54.548 54.000 -0.271 0.000 0.865 147 D CB 0.278 40.967 40.800 -0.186 0.000 1.207 147 D HN 0.376 nan 8.370 nan 0.000 0.492 148 Y N -0.330 119.932 120.300 -0.064 0.000 2.648 148 Y HA 0.271 4.821 4.550 -0.000 0.000 0.270 148 Y C 2.022 177.896 175.900 -0.043 0.000 1.043 148 Y CA 0.215 58.291 58.100 -0.039 0.000 1.238 148 Y CB 0.825 39.264 38.460 -0.036 0.000 1.385 148 Y HN 0.705 nan 8.280 nan 0.000 0.569 149 G N 1.387 110.208 108.800 0.034 0.000 3.163 149 G HA2 -0.496 3.464 3.960 -0.000 0.000 0.227 149 G HA3 -0.496 3.464 3.960 -0.000 0.000 0.227 149 G C 1.370 176.259 174.900 -0.020 0.000 1.300 149 G CA 1.069 46.151 45.100 -0.030 0.000 0.867 149 G HN 0.431 nan 8.290 nan 0.000 0.533 150 D N 2.223 122.643 120.400 0.032 0.000 2.220 150 D HA -0.159 4.480 4.640 -0.000 0.000 0.198 150 D C 0.431 176.730 176.300 -0.003 0.000 1.001 150 D CA 1.471 55.481 54.000 0.017 0.000 0.875 150 D CB -1.231 39.582 40.800 0.021 0.000 0.921 150 D HN 0.497 nan 8.370 nan 0.000 0.454 151 D N 3.160 123.558 120.400 -0.003 0.000 4.884 151 D HA -0.106 4.534 4.640 -0.000 0.000 0.256 151 D C -0.788 175.493 176.300 -0.032 0.000 1.544 151 D CA 0.096 54.084 54.000 -0.021 0.000 1.066 151 D CB 0.455 41.226 40.800 -0.048 0.000 1.319 151 D HN 0.401 nan 8.370 nan 0.000 0.745 152 P HA -0.075 nan 4.420 nan 0.000 0.211 152 P C 0.724 178.016 177.300 -0.012 0.000 1.188 152 P CA 0.577 63.669 63.100 -0.012 0.000 0.904 152 P CB 0.390 32.086 31.700 -0.006 0.000 0.765 153 A N -0.430 122.384 122.820 -0.010 0.000 2.423 153 A HA 0.426 4.745 4.320 -0.000 0.000 0.246 153 A C 0.522 178.102 177.584 -0.007 0.000 1.278 153 A CA -0.071 51.961 52.037 -0.007 0.000 0.903 153 A CB -0.170 18.827 19.000 -0.006 0.000 0.997 153 A HN 0.078 nan 8.150 nan 0.000 0.510 154 V N -0.287 119.620 119.914 -0.012 0.000 2.735 154 V HA 0.767 4.886 4.120 -0.000 0.000 0.310 154 V C -0.251 175.825 176.094 -0.030 0.000 1.061 154 V CA -0.245 62.051 62.300 -0.008 0.000 0.913 154 V CB 1.671 33.495 31.823 0.001 0.000 1.005 154 V HN 0.471 nan 8.190 nan 0.000 0.428 155 A N 4.312 127.121 122.820 -0.020 0.000 2.679 155 A HA 0.728 5.048 4.320 -0.000 0.000 0.288 155 A C -1.345 176.222 177.584 -0.029 0.000 1.160 155 A CA -0.319 51.671 52.037 -0.079 0.000 0.763 155 A CB 0.893 19.873 19.000 -0.033 0.000 1.270 155 A HN 0.769 nan 8.150 nan 0.000 0.417 156 L N 2.197 123.350 121.223 -0.117 0.000 2.325 156 L HA 0.829 5.169 4.340 -0.000 0.000 0.279 156 L C -1.315 175.462 176.870 -0.154 0.000 1.054 156 L CA -0.325 54.505 54.840 -0.016 0.000 0.804 156 L CB 0.655 42.721 42.059 0.011 0.000 1.200 156 L HN 0.563 nan 8.230 nan 0.000 0.436 157 Y N 1.721 122.065 120.300 0.073 0.000 2.536 157 Y HA 0.707 5.257 4.550 -0.000 0.000 0.347 157 Y C 0.081 176.090 175.900 0.181 0.000 1.000 157 Y CA -0.759 57.423 58.100 0.137 0.000 1.051 157 Y CB 2.430 41.026 38.460 0.226 0.000 1.259 157 Y HN 0.550 nan 8.280 nan 0.000 0.468 158 T N 1.586 116.318 114.554 0.298 0.000 2.907 158 T HA 0.321 4.670 4.350 -0.000 0.000 0.292 158 T C -1.006 173.712 174.700 0.030 0.000 1.043 158 T CA -1.192 61.003 62.100 0.159 0.000 1.003 158 T CB 1.570 70.464 68.868 0.043 0.000 1.084 158 T HN 0.419 nan 8.240 nan 0.000 0.483 159 K N 2.242 122.543 120.400 -0.165 0.000 2.316 159 K HA 0.238 4.557 4.320 -0.000 0.000 0.289 159 K C 0.614 177.031 176.600 -0.305 0.000 1.070 159 K CA -0.460 55.517 56.287 -0.517 0.000 0.928 159 K CB 0.395 32.578 32.500 -0.528 0.000 1.039 159 K HN 0.396 nan 8.250 nan 0.000 0.480 160 L N 4.337 125.376 121.223 -0.308 0.000 2.127 160 L HA 0.274 4.614 4.340 -0.000 0.000 0.203 160 L C 0.695 177.447 176.870 -0.196 0.000 1.080 160 L CA 2.015 56.746 54.840 -0.183 0.000 0.768 160 L CB -0.293 41.685 42.059 -0.135 0.000 0.924 160 L HN 1.020 nan 8.230 nan 0.000 0.444 161 G N 0.000 108.631 108.800 -0.281 0.000 5.446 161 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 161 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 161 G CA 0.000 44.961 45.100 -0.232 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925