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 1lic_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVEXVMK GVTSTRVYER A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.144 174.990 0.257 0.000 1.270 1 C CA 0.000 59.178 59.018 0.266 0.000 1.963 1 C CB 0.000 27.910 27.740 0.284 0.000 2.134 2 D N 2.358 122.842 120.400 0.140 0.000 2.182 2 D HA -0.026 4.614 4.640 -0.001 0.000 0.201 2 D C 2.132 178.484 176.300 0.087 0.000 0.986 2 D CA 1.851 55.909 54.000 0.097 0.000 0.847 2 D CB 0.135 40.966 40.800 0.052 0.000 0.942 2 D HN 0.755 nan 8.370 nan 0.000 0.467 3 A N -0.491 122.342 122.820 0.021 0.000 2.125 3 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 3 A C 1.399 178.883 177.584 -0.166 0.000 1.156 3 A CA 0.845 52.805 52.037 -0.128 0.000 0.671 3 A CB -0.594 18.221 19.000 -0.308 0.000 0.794 3 A HN 0.213 nan 8.150 nan 0.000 0.459 4 F N -0.882 119.154 119.950 0.143 0.000 2.714 4 F HA 0.161 4.688 4.527 -0.000 0.000 0.294 4 F C 0.893 176.896 175.800 0.338 0.000 1.120 4 F CA -0.190 57.917 58.000 0.179 0.000 1.398 4 F CB -0.046 38.976 39.000 0.036 0.000 1.120 4 F HN -0.182 nan 8.300 nan 0.000 0.589 5 V N 1.179 121.312 119.914 0.364 0.000 2.617 5 V HA 0.419 4.539 4.120 -0.001 0.000 0.304 5 V C 0.693 176.906 176.094 0.199 0.000 1.040 5 V CA 0.732 63.182 62.300 0.249 0.000 1.149 5 V CB -0.124 31.774 31.823 0.125 0.000 0.914 5 V HN 0.505 nan 8.190 nan 0.000 0.487 6 G N 4.113 112.995 108.800 0.136 0.000 2.346 6 G HA2 0.160 4.120 3.960 -0.001 0.000 0.294 6 G HA3 0.160 4.120 3.960 -0.001 0.000 0.294 6 G C -0.718 174.116 174.900 -0.110 0.000 1.294 6 G CA -0.438 44.606 45.100 -0.094 0.000 0.962 6 G HN 0.656 nan 8.290 nan 0.000 0.508 7 T N 0.637 115.012 114.554 -0.299 0.000 2.794 7 T HA 0.633 4.983 4.350 -0.001 0.000 0.280 7 T C -1.115 173.393 174.700 -0.320 0.000 0.987 7 T CA 0.121 62.131 62.100 -0.149 0.000 0.993 7 T CB 0.887 69.705 68.868 -0.084 0.000 0.939 7 T HN 0.490 nan 8.240 nan 0.000 0.449 8 W N 2.775 124.107 121.300 0.052 0.000 2.736 8 W HA 0.561 5.221 4.660 -0.000 0.000 0.335 8 W C -0.158 176.500 176.519 0.232 0.000 1.059 8 W CA -1.100 56.318 57.345 0.121 0.000 1.226 8 W CB 1.262 30.769 29.460 0.078 0.000 1.416 8 W HN 0.494 nan 8.180 nan 0.000 0.505 9 K N 1.926 122.592 120.400 0.444 0.000 2.270 9 K HA 0.731 5.051 4.320 -0.001 0.000 0.255 9 K C -0.981 175.693 176.600 0.123 0.000 0.936 9 K CA -1.140 55.313 56.287 0.277 0.000 0.809 9 K CB 2.209 34.779 32.500 0.117 0.000 1.131 9 K HN 0.444 nan 8.250 nan 0.000 0.427 10 L N 3.355 124.477 121.223 -0.168 0.000 2.499 10 L HA -0.011 4.329 4.340 -0.001 0.000 0.273 10 L C 0.268 176.966 176.870 -0.286 0.000 1.195 10 L CA 0.547 55.021 54.840 -0.610 0.000 0.882 10 L CB 1.136 42.859 42.059 -0.560 0.000 1.133 10 L HN 0.767 nan 8.230 nan 0.000 0.483 11 V N 2.483 122.231 119.914 -0.277 0.000 3.151 11 V HA 0.289 4.409 4.120 -0.001 0.000 0.241 11 V C 0.455 176.475 176.094 -0.124 0.000 1.173 11 V CA 0.971 63.193 62.300 -0.130 0.000 1.154 11 V CB 0.474 32.262 31.823 -0.058 0.000 0.898 11 V HN 0.930 nan 8.190 nan 0.000 0.473 12 S N -1.367 114.236 115.700 -0.161 0.000 2.570 12 S HA 0.705 5.174 4.470 -0.001 0.000 0.270 12 S C -0.857 173.659 174.600 -0.139 0.000 1.149 12 S CA -0.435 57.697 58.200 -0.114 0.000 0.837 12 S CB 2.293 65.455 63.200 -0.063 0.000 1.124 12 S HN 0.110 nan 8.310 nan 0.000 0.465 13 S N 0.043 115.689 115.700 -0.090 0.000 2.541 13 S HA 0.677 5.147 4.470 -0.001 0.000 0.280 13 S C -1.749 172.851 174.600 -0.001 0.000 1.112 13 S CA -0.432 57.723 58.200 -0.075 0.000 0.925 13 S CB 1.636 64.782 63.200 -0.091 0.000 1.067 13 S HN 0.843 nan 8.310 nan 0.000 0.479 14 E N 2.538 122.757 120.200 0.031 0.000 2.260 14 E HA 0.366 4.716 4.350 -0.001 0.000 0.266 14 E C -0.700 175.962 176.600 0.103 0.000 0.887 14 E CA -0.482 55.951 56.400 0.056 0.000 0.777 14 E CB 0.522 30.241 29.700 0.032 0.000 1.205 14 E HN 0.743 nan 8.360 nan 0.000 0.414 15 N N 2.913 121.682 118.700 0.115 0.000 2.741 15 N HA -0.247 4.493 4.740 -0.001 0.000 0.251 15 N C 0.275 175.909 175.510 0.207 0.000 1.112 15 N CA 0.983 54.113 53.050 0.133 0.000 0.750 15 N CB -1.446 37.106 38.487 0.109 0.000 1.119 15 N HN 0.525 nan 8.380 nan 0.000 0.561 16 F N 1.414 121.401 119.950 0.060 0.000 2.134 16 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 16 F C 2.176 178.053 175.800 0.129 0.000 1.097 16 F CA 1.962 60.017 58.000 0.092 0.000 1.264 16 F CB -0.327 38.702 39.000 0.049 0.000 1.001 16 F HN 0.122 nan 8.300 nan 0.000 0.479 17 D N -0.387 120.011 120.400 -0.003 0.000 2.144 17 D HA -0.189 4.451 4.640 -0.001 0.000 0.199 17 D C 1.803 178.055 176.300 -0.080 0.000 0.984 17 D CA 1.588 55.522 54.000 -0.111 0.000 0.834 17 D CB -0.123 40.665 40.800 -0.019 0.000 0.955 17 D HN 0.228 nan 8.370 nan 0.000 0.465 18 D N -0.815 119.588 120.400 0.005 0.000 2.144 18 D HA -0.179 4.460 4.640 -0.001 0.000 0.200 18 D C 1.670 177.980 176.300 0.016 0.000 0.978 18 D CA 0.661 54.673 54.000 0.020 0.000 0.833 18 D CB -0.370 40.464 40.800 0.056 0.000 0.961 18 D HN 0.380 nan 8.370 nan 0.000 0.470 19 Y N 1.258 121.515 120.300 -0.072 0.000 2.145 19 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 19 Y C 2.379 178.204 175.900 -0.125 0.000 1.145 19 Y CA 1.469 59.532 58.100 -0.062 0.000 1.148 19 Y CB -0.316 38.138 38.460 -0.011 0.000 0.981 19 Y HN -0.165 nan 8.280 nan 0.000 0.507 20 M N 0.008 119.426 119.600 -0.305 0.000 2.213 20 M HA -0.230 4.250 4.480 -0.001 0.000 0.263 20 M C 2.088 178.237 176.300 -0.252 0.000 1.062 20 M CA 1.710 56.786 55.300 -0.373 0.000 1.105 20 M CB -0.250 32.100 32.600 -0.417 0.000 1.385 20 M HN 0.197 nan 8.290 nan 0.000 0.417 21 K N -0.033 120.263 120.400 -0.173 0.000 2.026 21 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 21 K C 1.927 178.466 176.600 -0.101 0.000 1.048 21 K CA 1.078 57.307 56.287 -0.097 0.000 0.929 21 K CB -0.077 32.392 32.500 -0.050 0.000 0.713 21 K HN 0.219 nan 8.250 nan 0.000 0.439 22 E N 0.542 120.661 120.200 -0.134 0.000 2.110 22 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 22 E C 2.068 178.596 176.600 -0.119 0.000 0.988 22 E CA 0.844 57.176 56.400 -0.115 0.000 0.804 22 E CB -0.194 29.438 29.700 -0.113 0.000 0.745 22 E HN 0.060 nan 8.360 nan 0.000 0.458 23 V N -0.160 119.618 119.914 -0.227 0.000 2.667 23 V HA -0.060 4.060 4.120 -0.001 0.000 0.252 23 V C 1.557 177.660 176.094 0.015 0.000 1.065 23 V CA 1.352 63.586 62.300 -0.111 0.000 1.083 23 V CB -0.450 31.172 31.823 -0.334 0.000 0.692 23 V HN 0.491 nan 8.190 nan 0.000 0.468 24 G N -0.335 108.437 108.800 -0.046 0.000 2.135 24 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.183 24 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.183 24 G C 0.012 174.896 174.900 -0.026 0.000 1.004 24 G CA -0.079 45.017 45.100 -0.007 0.000 0.677 24 G HN 0.355 nan 8.290 nan 0.000 0.512 25 V N 0.965 120.836 119.914 -0.071 0.000 2.614 25 V HA 0.589 4.709 4.120 -0.001 0.000 0.291 25 V C 1.606 177.679 176.094 -0.036 0.000 1.049 25 V CA 0.314 62.571 62.300 -0.071 0.000 1.038 25 V CB 1.215 32.968 31.823 -0.117 0.000 0.980 25 V HN 0.730 nan 8.190 nan 0.000 0.481 26 G N 1.966 110.757 108.800 -0.015 0.000 2.636 26 G HA2 0.197 4.157 3.960 -0.001 0.000 0.246 26 G HA3 0.197 4.157 3.960 -0.001 0.000 0.246 26 G C 0.376 175.306 174.900 0.050 0.000 1.216 26 G CA -0.190 44.928 45.100 0.030 0.000 0.854 26 G HN 0.652 nan 8.290 nan 0.000 0.572 27 F N 2.059 121.982 119.950 -0.044 0.000 2.043 27 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 27 F C 2.704 178.475 175.800 -0.047 0.000 1.121 27 F CA 2.542 60.516 58.000 -0.043 0.000 1.199 27 F CB -0.429 38.551 39.000 -0.034 0.000 0.968 27 F HN 0.419 nan 8.300 nan 0.000 0.478 28 A N -0.621 122.176 122.820 -0.039 0.000 1.883 28 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 28 A C 2.205 179.668 177.584 -0.203 0.000 1.186 28 A CA 2.536 54.479 52.037 -0.157 0.000 0.624 28 A CB -1.517 17.466 19.000 -0.029 0.000 0.822 28 A HN 0.478 nan 8.150 nan 0.000 0.444 29 T N -0.436 114.041 114.554 -0.127 0.000 2.746 29 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 29 T C 2.039 176.654 174.700 -0.141 0.000 1.039 29 T CA 1.485 63.515 62.100 -0.117 0.000 1.142 29 T CB -0.248 68.578 68.868 -0.070 0.000 0.866 29 T HN 0.484 nan 8.240 nan 0.000 0.444 30 R N 0.738 121.135 120.500 -0.172 0.000 2.096 30 R HA -0.033 4.307 4.340 -0.001 0.000 0.235 30 R C 2.483 178.656 176.300 -0.213 0.000 1.127 30 R CA 0.895 56.884 56.100 -0.185 0.000 0.968 30 R CB -0.069 30.120 30.300 -0.186 0.000 0.861 30 R HN 0.201 nan 8.270 nan 0.000 0.440 31 K N 0.338 120.531 120.400 -0.346 0.000 2.057 31 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 31 K C 2.142 178.610 176.600 -0.220 0.000 1.050 31 K CA 0.963 57.046 56.287 -0.339 0.000 0.935 31 K CB -0.528 31.671 32.500 -0.501 0.000 0.715 31 K HN 0.056 nan 8.250 nan 0.000 0.439 32 V N 1.624 121.393 119.914 -0.243 0.000 2.295 32 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 32 V C 2.477 178.513 176.094 -0.097 0.000 1.049 32 V CA 1.930 64.059 62.300 -0.285 0.000 1.024 32 V CB -0.962 30.632 31.823 -0.382 0.000 0.648 32 V HN 0.256 nan 8.190 nan 0.000 0.447 33 A N 0.753 123.561 122.820 -0.019 0.000 1.933 33 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 33 A C 2.370 180.068 177.584 0.190 0.000 1.175 33 A CA 1.925 54.042 52.037 0.133 0.000 0.628 33 A CB -1.131 17.977 19.000 0.179 0.000 0.814 33 A HN 0.552 nan 8.150 nan 0.000 0.444 34 G N -1.095 107.773 108.800 0.112 0.000 2.484 34 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.218 34 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.218 34 G C 1.491 176.439 174.900 0.080 0.000 1.130 34 G CA 0.975 46.149 45.100 0.124 0.000 0.784 34 G HN 0.504 nan 8.290 nan 0.000 0.543 35 M N 0.541 120.178 119.600 0.062 0.000 2.476 35 M HA 0.302 4.782 4.480 -0.001 0.000 0.262 35 M C 1.442 177.819 176.300 0.128 0.000 1.111 35 M CA -0.023 55.327 55.300 0.082 0.000 1.127 35 M CB 0.453 33.103 32.600 0.084 0.000 1.376 35 M HN 0.140 nan 8.290 nan 0.000 0.465 36 A N 1.844 124.759 122.820 0.157 0.000 2.450 36 A HA 0.173 4.493 4.320 -0.001 0.000 0.255 36 A C 0.201 177.829 177.584 0.074 0.000 1.096 36 A CA -0.017 52.119 52.037 0.164 0.000 0.778 36 A CB 0.023 19.152 19.000 0.215 0.000 1.031 36 A HN 0.322 nan 8.150 nan 0.000 0.494 37 K N 4.237 124.665 120.400 0.047 0.000 2.533 37 K HA 0.374 4.694 4.320 -0.001 0.000 0.207 37 K C -2.685 173.930 176.600 0.025 0.000 1.052 37 K CA -1.567 54.718 56.287 -0.003 0.000 1.030 37 K CB 0.330 32.822 32.500 -0.013 0.000 1.522 37 K HN 0.459 nan 8.250 nan 0.000 0.543 38 P HA 0.030 nan 4.420 nan 0.000 0.270 38 P C -1.007 176.402 177.300 0.181 0.000 1.223 38 P CA -0.280 62.886 63.100 0.110 0.000 0.785 38 P CB 0.557 32.335 31.700 0.130 0.000 0.923 39 N N 0.850 119.651 118.700 0.169 0.000 2.372 39 N HA 0.370 5.110 4.740 -0.001 0.000 0.291 39 N C -0.889 174.732 175.510 0.184 0.000 1.024 39 N CA -0.533 52.639 53.050 0.202 0.000 0.873 39 N CB 1.050 39.608 38.487 0.119 0.000 1.206 39 N HN 0.373 nan 8.380 nan 0.000 0.486 40 M N 4.202 123.926 119.600 0.206 0.000 2.180 40 M HA 0.467 4.947 4.480 -0.001 0.000 0.350 40 M C -1.323 175.088 176.300 0.185 0.000 1.125 40 M CA -0.461 54.888 55.300 0.082 0.000 1.031 40 M CB 0.812 33.287 32.600 -0.208 0.000 1.623 40 M HN 0.429 nan 8.290 nan 0.000 0.451 41 I N 6.563 127.210 120.570 0.128 0.000 2.389 41 I HA 0.423 4.593 4.170 -0.001 0.000 0.288 41 I C -0.926 175.262 176.117 0.119 0.000 0.999 41 I CA -0.533 60.846 61.300 0.133 0.000 1.129 41 I CB 1.539 39.581 38.000 0.071 0.000 1.288 41 I HN 0.653 nan 8.210 nan 0.000 0.444 42 I N 5.665 126.338 120.570 0.172 0.000 2.433 42 I HA 0.479 4.649 4.170 -0.001 0.000 0.292 42 I C -0.138 176.036 176.117 0.095 0.000 1.001 42 I CA -0.227 61.151 61.300 0.129 0.000 1.119 42 I CB 2.080 40.195 38.000 0.192 0.000 1.289 42 I HN 0.637 nan 8.210 nan 0.000 0.438 43 S N 4.825 120.540 115.700 0.025 0.000 2.579 43 S HA 0.836 5.305 4.470 -0.001 0.000 0.272 43 S C -1.118 173.452 174.600 -0.051 0.000 1.141 43 S CA -0.744 57.456 58.200 0.000 0.000 0.843 43 S CB 2.294 65.486 63.200 -0.012 0.000 1.122 43 S HN 0.261 nan 8.310 nan 0.000 0.468 44 V N 1.516 121.403 119.914 -0.044 0.000 2.709 44 V HA 0.613 4.733 4.120 -0.001 0.000 0.308 44 V C -0.689 175.366 176.094 -0.065 0.000 1.062 44 V CA -0.682 61.572 62.300 -0.076 0.000 0.901 44 V CB 1.646 33.441 31.823 -0.047 0.000 1.003 44 V HN 1.039 nan 8.190 nan 0.000 0.425 45 N N 2.710 121.358 118.700 -0.086 0.000 2.577 45 N HA 0.543 5.283 4.740 -0.001 0.000 0.275 45 N C 0.412 175.880 175.510 -0.069 0.000 1.091 45 N CA 0.499 53.509 53.050 -0.067 0.000 0.843 45 N CB 1.414 39.860 38.487 -0.067 0.000 1.295 45 N HN 1.103 nan 8.380 nan 0.000 0.530 46 G N 3.395 112.164 108.800 -0.051 0.000 2.561 46 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.289 46 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.289 46 G C 0.078 174.945 174.900 -0.054 0.000 1.169 46 G CA 0.646 45.719 45.100 -0.045 0.000 0.980 46 G HN 0.646 nan 8.290 nan 0.000 0.550 47 D N 0.859 121.224 120.400 -0.060 0.000 2.342 47 D HA 0.402 5.042 4.640 -0.001 0.000 0.221 47 D C 0.641 176.870 176.300 -0.117 0.000 1.101 47 D CA 0.015 53.976 54.000 -0.066 0.000 0.837 47 D CB 0.286 41.062 40.800 -0.040 0.000 0.938 47 D HN 0.325 nan 8.370 nan 0.000 0.508 48 L N 1.332 122.465 121.223 -0.150 0.000 2.272 48 L HA 0.420 4.760 4.340 -0.001 0.000 0.289 48 L C -0.513 176.156 176.870 -0.335 0.000 1.032 48 L CA -0.788 53.906 54.840 -0.245 0.000 0.810 48 L CB 1.628 43.570 42.059 -0.195 0.000 1.205 48 L HN -0.190 nan 8.230 nan 0.000 0.422 49 V N 2.300 121.849 119.914 -0.608 0.000 2.483 49 V HA 0.477 4.597 4.120 -0.001 0.000 0.295 49 V C 0.118 175.735 176.094 -0.796 0.000 1.035 49 V CA -0.433 61.461 62.300 -0.676 0.000 0.896 49 V CB 1.889 33.217 31.823 -0.824 0.000 0.986 49 V HN 0.720 nan 8.190 nan 0.000 0.447 50 T N 5.744 120.062 114.554 -0.394 0.000 2.824 50 T HA 0.666 5.016 4.350 -0.001 0.000 0.282 50 T C -0.475 174.182 174.700 -0.072 0.000 0.993 50 T CA -0.176 61.788 62.100 -0.226 0.000 0.967 50 T CB 1.067 69.856 68.868 -0.133 0.000 0.960 50 T HN 0.407 nan 8.240 nan 0.000 0.441 51 I N 3.094 123.690 120.570 0.043 0.000 2.410 51 I HA 0.497 4.667 4.170 -0.001 0.000 0.286 51 I C 0.047 176.203 176.117 0.066 0.000 1.009 51 I CA -0.766 60.582 61.300 0.080 0.000 1.111 51 I CB 1.669 39.753 38.000 0.140 0.000 1.262 51 I HN 0.297 nan 8.210 nan 0.000 0.443 52 R N 4.233 124.761 120.500 0.047 0.000 2.494 52 R HA 0.590 4.929 4.340 -0.001 0.000 0.305 52 R C -1.057 175.271 176.300 0.048 0.000 0.959 52 R CA -0.326 55.802 56.100 0.046 0.000 0.864 52 R CB 2.003 32.325 30.300 0.036 0.000 1.159 52 R HN 0.610 nan 8.270 nan 0.000 0.446 53 S N 2.758 118.489 115.700 0.051 0.000 2.478 53 S HA 0.346 4.816 4.470 -0.001 0.000 0.312 53 S C -1.198 173.441 174.600 0.064 0.000 1.094 53 S CA -0.668 57.569 58.200 0.061 0.000 1.081 53 S CB 1.129 64.367 63.200 0.062 0.000 1.007 53 S HN 0.662 nan 8.310 nan 0.000 0.475 54 E N 2.241 122.482 120.200 0.068 0.000 2.187 54 E HA 0.577 4.927 4.350 -0.001 0.000 0.268 54 E C -1.017 175.614 176.600 0.052 0.000 0.896 54 E CA -0.694 55.737 56.400 0.052 0.000 0.766 54 E CB 1.945 31.669 29.700 0.039 0.000 1.142 54 E HN 0.642 nan 8.360 nan 0.000 0.408 55 S N 0.041 115.764 115.700 0.039 0.000 2.579 55 S HA 0.218 4.688 4.470 -0.001 0.000 0.272 55 S C 0.911 175.482 174.600 -0.048 0.000 1.141 55 S CA -0.358 57.856 58.200 0.023 0.000 0.843 55 S CB 1.342 64.597 63.200 0.092 0.000 1.122 55 S HN 0.532 nan 8.310 nan 0.000 0.468 56 T N -0.207 114.239 114.554 -0.180 0.000 2.803 56 T HA -0.075 4.275 4.350 -0.001 0.000 0.269 56 T C 1.153 175.619 174.700 -0.390 0.000 1.052 56 T CA 1.425 63.309 62.100 -0.361 0.000 1.136 56 T CB -0.798 67.692 68.868 -0.630 0.000 0.864 56 T HN 0.536 nan 8.240 nan 0.000 0.467 57 F N 1.281 121.243 119.950 0.019 0.000 2.387 57 F HA 0.505 5.032 4.527 -0.000 0.000 0.294 57 F C 1.283 177.095 175.800 0.020 0.000 1.093 57 F CA 0.022 58.033 58.000 0.018 0.000 1.420 57 F CB 0.125 39.135 39.000 0.017 0.000 1.086 57 F HN 0.095 nan 8.300 nan 0.000 0.531 58 K N 0.194 120.699 120.400 0.174 0.000 2.570 58 K HA 0.248 4.567 4.320 -0.001 0.000 0.256 58 K C -1.704 174.946 176.600 0.082 0.000 0.939 58 K CA -0.635 55.721 56.287 0.115 0.000 0.833 58 K CB 1.210 33.781 32.500 0.118 0.000 1.318 58 K HN -0.189 nan 8.250 nan 0.000 0.433 59 N N 1.586 120.322 118.700 0.060 0.000 2.362 59 N HA 0.387 5.126 4.740 -0.001 0.000 0.298 59 N C -0.957 174.584 175.510 0.051 0.000 1.048 59 N CA -0.342 52.739 53.050 0.051 0.000 0.858 59 N CB 2.040 40.548 38.487 0.036 0.000 1.218 59 N HN 0.653 nan 8.380 nan 0.000 0.488 60 T N -2.115 112.471 114.554 0.054 0.000 2.916 60 T HA 0.677 5.026 4.350 -0.001 0.000 0.292 60 T C -0.647 174.086 174.700 0.054 0.000 1.055 60 T CA -0.859 61.273 62.100 0.054 0.000 1.009 60 T CB 2.491 71.394 68.868 0.057 0.000 1.118 60 T HN 0.460 nan 8.240 nan 0.000 0.497 61 E N 1.219 121.454 120.200 0.059 0.000 2.321 61 E HA 0.536 4.886 4.350 -0.001 0.000 0.281 61 E C -1.484 175.165 176.600 0.081 0.000 0.910 61 E CA -0.974 55.461 56.400 0.059 0.000 0.770 61 E CB 1.639 31.361 29.700 0.037 0.000 1.225 61 E HN 0.865 nan 8.360 nan 0.000 0.417 62 I N 0.091 120.725 120.570 0.108 0.000 2.582 62 I HA 0.665 4.835 4.170 -0.001 0.000 0.292 62 I C -0.855 175.315 176.117 0.088 0.000 1.066 62 I CA -0.734 60.657 61.300 0.151 0.000 1.053 62 I CB 2.350 40.525 38.000 0.291 0.000 1.241 62 I HN 0.201 nan 8.210 nan 0.000 0.421 63 S N 5.343 121.018 115.700 -0.040 0.000 2.502 63 S HA 0.877 5.347 4.470 -0.001 0.000 0.304 63 S C -0.844 173.553 174.600 -0.339 0.000 1.097 63 S CA -0.541 57.523 58.200 -0.228 0.000 1.045 63 S CB 1.371 64.465 63.200 -0.176 0.000 1.019 63 S HN 0.644 nan 8.310 nan 0.000 0.481 64 F N -0.075 119.611 119.950 -0.440 0.000 2.741 64 F HA 0.684 5.210 4.527 -0.001 0.000 0.313 64 F C -1.029 174.608 175.800 -0.272 0.000 1.153 64 F CA -1.287 56.375 58.000 -0.564 0.000 0.931 64 F CB 1.239 39.621 39.000 -1.029 0.000 1.335 64 F HN 0.374 nan 8.300 nan 0.000 0.460 65 K N 1.982 122.388 120.400 0.011 0.000 2.206 65 K HA 0.605 4.924 4.320 -0.001 0.000 0.264 65 K C -1.153 175.567 176.600 0.200 0.000 0.967 65 K CA -0.726 55.578 56.287 0.029 0.000 0.844 65 K CB 1.380 33.890 32.500 0.017 0.000 1.099 65 K HN 0.848 nan 8.250 nan 0.000 0.441 66 L N 3.813 125.145 121.223 0.182 0.000 2.534 66 L HA 0.074 4.413 4.340 -0.001 0.000 0.271 66 L C 1.268 178.214 176.870 0.126 0.000 1.178 66 L CA 1.169 56.126 54.840 0.195 0.000 0.907 66 L CB 0.372 42.511 42.059 0.134 0.000 1.164 66 L HN 1.177 nan 8.230 nan 0.000 0.482 67 G N 2.427 111.302 108.800 0.124 0.000 2.195 67 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.224 67 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.224 67 G C -0.073 174.886 174.900 0.099 0.000 0.990 67 G CA -0.204 44.949 45.100 0.089 0.000 0.639 67 G HN 0.400 nan 8.290 nan 0.000 0.514 68 V N 1.616 121.616 119.914 0.143 0.000 2.370 68 V HA 0.520 4.639 4.120 -0.001 0.000 0.283 68 V C 0.566 176.805 176.094 0.241 0.000 1.023 68 V CA -0.717 61.674 62.300 0.153 0.000 0.857 68 V CB 1.713 33.617 31.823 0.134 0.000 0.985 68 V HN 0.431 nan 8.190 nan 0.000 0.443 69 E N 4.422 124.719 120.200 0.161 0.000 2.384 69 E HA 0.367 4.716 4.350 -0.001 0.000 0.266 69 E C -1.077 175.654 176.600 0.218 0.000 1.012 69 E CA -0.188 56.284 56.400 0.119 0.000 0.901 69 E CB 0.614 30.330 29.700 0.027 0.000 0.967 69 E HN 0.568 nan 8.360 nan 0.000 0.435 70 F N 0.987 120.946 119.950 0.014 0.000 2.664 70 F HA 0.462 4.989 4.527 -0.001 0.000 0.317 70 F C -0.974 174.836 175.800 0.017 0.000 1.108 70 F CA -1.389 56.627 58.000 0.027 0.000 0.957 70 F CB 0.902 39.934 39.000 0.053 0.000 1.365 70 F HN 0.138 nan 8.300 nan 0.000 0.475 71 D N 1.568 122.051 120.400 0.139 0.000 2.264 71 D HA 0.239 4.878 4.640 -0.001 0.000 0.250 71 D C -0.993 175.368 176.300 0.102 0.000 1.113 71 D CA 0.127 54.149 54.000 0.035 0.000 0.871 71 D CB 1.961 42.804 40.800 0.073 0.000 1.167 71 D HN 0.756 nan 8.370 nan 0.000 0.447 72 E N 2.301 122.484 120.200 -0.027 0.000 2.292 72 E HA 0.408 4.757 4.350 -0.001 0.000 0.272 72 E C -1.253 175.337 176.600 -0.017 0.000 0.881 72 E CA -0.682 55.735 56.400 0.029 0.000 0.754 72 E CB 1.620 31.298 29.700 -0.037 0.000 1.201 72 E HN 0.335 nan 8.360 nan 0.000 0.425 73 I N 4.135 124.712 120.570 0.011 0.000 2.354 73 I HA 0.180 4.350 4.170 -0.001 0.000 0.286 73 I C 0.582 176.684 176.117 -0.026 0.000 1.007 73 I CA -0.587 60.702 61.300 -0.019 0.000 1.167 73 I CB 1.556 39.558 38.000 0.003 0.000 1.320 73 I HN 0.594 nan 8.210 nan 0.000 0.458 74 T N 2.406 116.915 114.554 -0.075 0.000 2.766 74 T HA 0.298 4.648 4.350 -0.001 0.000 0.295 74 T C 1.358 176.037 174.700 -0.034 0.000 1.024 74 T CA -0.105 61.954 62.100 -0.069 0.000 1.018 74 T CB 1.600 70.380 68.868 -0.146 0.000 1.002 74 T HN 0.616 nan 8.240 nan 0.000 0.532 75 A N 1.187 124.006 122.820 -0.003 0.000 1.978 75 A HA -0.085 4.235 4.320 -0.001 0.000 0.220 75 A C 1.902 179.487 177.584 0.001 0.000 1.170 75 A CA 1.620 53.670 52.037 0.022 0.000 0.636 75 A CB -0.855 18.182 19.000 0.062 0.000 0.810 75 A HN 0.986 nan 8.150 nan 0.000 0.448 76 D N -1.385 118.996 120.400 -0.030 0.000 2.319 76 D HA 0.004 4.644 4.640 -0.001 0.000 0.230 76 D C -0.658 175.603 176.300 -0.066 0.000 1.094 76 D CA 0.564 54.534 54.000 -0.050 0.000 0.856 76 D CB -0.434 40.322 40.800 -0.074 0.000 0.915 76 D HN 0.392 nan 8.370 nan 0.000 0.517 77 D N 0.435 120.799 120.400 -0.061 0.000 2.907 77 D HA -0.151 4.489 4.640 -0.001 0.000 0.226 77 D C -0.290 175.957 176.300 -0.088 0.000 1.141 77 D CA 0.451 54.417 54.000 -0.058 0.000 0.779 77 D CB -1.206 39.576 40.800 -0.030 0.000 1.095 77 D HN 0.481 nan 8.370 nan 0.000 0.430 78 R N 0.419 120.823 120.500 -0.161 0.000 2.428 78 R HA 0.413 4.753 4.340 -0.001 0.000 0.294 78 R C 0.510 176.704 176.300 -0.177 0.000 1.000 78 R CA -0.379 55.582 56.100 -0.232 0.000 0.960 78 R CB 1.458 31.436 30.300 -0.537 0.000 1.076 78 R HN -0.110 nan 8.270 nan 0.000 0.475 79 K N 2.711 123.050 120.400 -0.102 0.000 2.281 79 K HA 0.246 4.566 4.320 -0.001 0.000 0.272 79 K C -0.395 176.183 176.600 -0.038 0.000 1.048 79 K CA -0.462 55.794 56.287 -0.052 0.000 0.898 79 K CB 1.293 33.790 32.500 -0.005 0.000 1.128 79 K HN 0.358 nan 8.250 nan 0.000 0.460 80 V N -0.530 119.338 119.914 -0.077 0.000 3.113 80 V HA 0.567 4.687 4.120 -0.001 0.000 0.316 80 V C -0.839 175.205 176.094 -0.083 0.000 1.125 80 V CA -1.154 61.123 62.300 -0.038 0.000 1.026 80 V CB 1.991 33.742 31.823 -0.120 0.000 1.080 80 V HN 0.418 nan 8.190 nan 0.000 0.444 81 K N 1.908 122.269 120.400 -0.065 0.000 2.240 81 K HA 0.670 4.990 4.320 -0.001 0.000 0.271 81 K C -0.643 175.800 176.600 -0.261 0.000 1.018 81 K CA -0.047 56.148 56.287 -0.153 0.000 0.874 81 K CB 1.605 34.062 32.500 -0.071 0.000 1.098 81 K HN 0.871 nan 8.250 nan 0.000 0.458 82 S N 2.458 117.816 115.700 -0.570 0.000 2.568 82 S HA 0.589 5.058 4.470 -0.001 0.000 0.302 82 S C -0.769 173.463 174.600 -0.613 0.000 1.082 82 S CA -0.796 57.002 58.200 -0.671 0.000 1.009 82 S CB 1.515 64.130 63.200 -0.976 0.000 1.069 82 S HN 0.466 nan 8.310 nan 0.000 0.500 83 I N 2.885 123.284 120.570 -0.285 0.000 2.571 83 I HA 0.505 4.675 4.170 -0.001 0.000 0.289 83 I C -1.817 174.259 176.117 -0.068 0.000 1.115 83 I CA -0.784 60.469 61.300 -0.079 0.000 1.045 83 I CB 1.359 39.335 38.000 -0.041 0.000 1.238 83 I HN 0.651 nan 8.210 nan 0.000 0.424 84 I N 6.767 127.319 120.570 -0.030 0.000 2.436 84 I HA 0.415 4.585 4.170 -0.001 0.000 0.289 84 I C 0.030 176.145 176.117 -0.004 0.000 1.010 84 I CA -0.394 60.840 61.300 -0.109 0.000 1.098 84 I CB 2.323 40.085 38.000 -0.396 0.000 1.266 84 I HN 0.581 nan 8.210 nan 0.000 0.434 85 T N 3.087 117.636 114.554 -0.009 0.000 2.916 85 T HA 0.647 4.997 4.350 -0.001 0.000 0.292 85 T C -0.864 173.844 174.700 0.012 0.000 1.064 85 T CA -0.826 61.286 62.100 0.021 0.000 1.011 85 T CB 2.226 71.105 68.868 0.018 0.000 1.152 85 T HN 0.283 nan 8.240 nan 0.000 0.510 86 L N 1.907 123.148 121.223 0.030 0.000 2.276 86 L HA 0.568 4.907 4.340 -0.001 0.000 0.286 86 L C -1.377 175.516 176.870 0.038 0.000 1.024 86 L CA -0.167 54.694 54.840 0.035 0.000 0.826 86 L CB 0.320 42.411 42.059 0.055 0.000 1.211 86 L HN 0.667 nan 8.230 nan 0.000 0.422 87 D N 4.489 124.910 120.400 0.035 0.000 2.696 87 D HA 0.450 5.089 4.640 -0.001 0.000 0.251 87 D C 0.662 176.988 176.300 0.043 0.000 1.188 87 D CA 0.256 54.276 54.000 0.034 0.000 0.876 87 D CB 1.965 42.778 40.800 0.022 0.000 1.334 87 D HN 0.780 nan 8.370 nan 0.000 0.540 88 G N 1.757 110.582 108.800 0.042 0.000 2.283 88 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.280 88 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.280 88 G C 1.061 175.997 174.900 0.059 0.000 1.029 88 G CA 0.749 45.874 45.100 0.043 0.000 0.840 88 G HN 1.265 nan 8.290 nan 0.000 0.505 89 G N -2.577 106.272 108.800 0.082 0.000 2.159 89 G HA2 0.222 4.182 3.960 -0.001 0.000 0.256 89 G HA3 0.222 4.182 3.960 -0.001 0.000 0.256 89 G C 0.568 175.600 174.900 0.219 0.000 0.977 89 G CA 1.212 46.386 45.100 0.123 0.000 0.652 89 G HN 2.354 nan 8.290 nan 0.000 0.531 90 A N -0.284 122.635 122.820 0.165 0.000 2.355 90 A HA 0.846 5.166 4.320 -0.001 0.000 0.324 90 A C -0.058 177.540 177.584 0.023 0.000 1.117 90 A CA -0.667 51.469 52.037 0.165 0.000 0.785 90 A CB 1.162 20.218 19.000 0.092 0.000 1.254 90 A HN 0.719 nan 8.150 nan 0.000 0.453 91 L N 2.220 123.359 121.223 -0.140 0.000 2.260 91 L HA 0.388 4.727 4.340 -0.001 0.000 0.289 91 L C -0.803 175.987 176.870 -0.132 0.000 1.057 91 L CA -0.513 54.199 54.840 -0.213 0.000 0.811 91 L CB 1.189 42.986 42.059 -0.436 0.000 1.184 91 L HN 0.422 nan 8.230 nan 0.000 0.429 92 V N 4.063 123.927 119.914 -0.082 0.000 2.347 92 V HA 0.305 4.424 4.120 -0.001 0.000 0.280 92 V C -0.073 175.974 176.094 -0.078 0.000 1.021 92 V CA -0.546 61.716 62.300 -0.063 0.000 0.847 92 V CB 1.430 33.236 31.823 -0.029 0.000 0.990 92 V HN 0.748 nan 8.190 nan 0.000 0.444 93 Q N 3.841 123.589 119.800 -0.088 0.000 2.316 93 Q HA 0.708 5.048 4.340 -0.001 0.000 0.264 93 Q C -1.728 174.236 176.000 -0.060 0.000 0.987 93 Q CA -0.493 55.248 55.803 -0.103 0.000 0.852 93 Q CB 2.239 30.895 28.738 -0.138 0.000 1.287 93 Q HN 0.577 nan 8.270 nan 0.000 0.448 94 V N 4.214 124.091 119.914 -0.062 0.000 2.487 94 V HA 0.346 4.466 4.120 -0.001 0.000 0.298 94 V C -0.725 175.347 176.094 -0.035 0.000 1.028 94 V CA -0.678 61.609 62.300 -0.021 0.000 0.860 94 V CB 1.758 33.573 31.823 -0.014 0.000 0.991 94 V HN 0.824 nan 8.190 nan 0.000 0.427 95 Q N 3.796 123.618 119.800 0.036 0.000 2.316 95 Q HA 0.595 4.935 4.340 -0.001 0.000 0.264 95 Q C -1.019 175.124 176.000 0.239 0.000 0.987 95 Q CA -0.650 55.189 55.803 0.059 0.000 0.852 95 Q CB 2.754 31.511 28.738 0.031 0.000 1.287 95 Q HN 0.582 nan 8.270 nan 0.000 0.448 96 K N 2.434 122.960 120.400 0.209 0.000 2.324 96 K HA 0.621 4.940 4.320 -0.001 0.000 0.253 96 K C -1.538 175.278 176.600 0.359 0.000 0.932 96 K CA -0.665 55.758 56.287 0.226 0.000 0.799 96 K CB 1.683 34.215 32.500 0.054 0.000 1.154 96 K HN 0.629 nan 8.250 nan 0.000 0.425 97 W N 1.572 122.841 121.300 -0.052 0.000 3.707 97 W HA 0.273 4.933 4.660 -0.001 0.000 0.294 97 W C -1.346 175.149 176.519 -0.039 0.000 1.248 97 W CA -0.773 56.545 57.345 -0.046 0.000 1.217 97 W CB 0.576 30.009 29.460 -0.046 0.000 1.306 97 W HN 0.564 nan 8.180 nan 0.000 0.532 98 D N 2.838 123.169 120.400 -0.114 0.000 2.701 98 D HA -0.153 4.486 4.640 -0.001 0.000 0.235 98 D C 1.438 177.564 176.300 -0.290 0.000 1.155 98 D CA 2.737 56.620 54.000 -0.196 0.000 0.649 98 D CB -1.305 39.385 40.800 -0.183 0.000 1.050 98 D HN 1.800 nan 8.370 nan 0.000 0.425 99 G N -0.863 107.791 108.800 -0.243 0.000 2.184 99 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.264 99 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.264 99 G C 0.375 175.087 174.900 -0.313 0.000 0.975 99 G CA 0.999 45.965 45.100 -0.223 0.000 0.642 99 G HN 0.527 nan 8.290 nan 0.000 0.536 100 K N -0.046 120.026 120.400 -0.545 0.000 2.258 100 K HA 0.770 5.089 4.320 -0.001 0.000 0.236 100 K C 0.017 176.268 176.600 -0.583 0.000 1.008 100 K CA -0.041 55.845 56.287 -0.668 0.000 0.869 100 K CB 1.955 33.794 32.500 -1.102 0.000 1.171 100 K HN 0.582 nan 8.250 nan 0.000 0.447 101 S N -0.705 114.783 115.700 -0.354 0.000 2.550 101 S HA 0.509 4.978 4.470 -0.001 0.000 0.270 101 S C -1.081 173.593 174.600 0.124 0.000 1.145 101 S CA -0.752 57.429 58.200 -0.031 0.000 0.852 101 S CB 2.083 65.274 63.200 -0.016 0.000 1.119 101 S HN 0.559 nan 8.310 nan 0.000 0.465 102 T N 0.764 115.478 114.554 0.266 0.000 2.894 102 T HA 0.713 5.063 4.350 -0.001 0.000 0.309 102 T C -1.372 173.434 174.700 0.177 0.000 1.208 102 T CA -0.256 62.000 62.100 0.261 0.000 1.016 102 T CB 1.882 70.984 68.868 0.391 0.000 1.192 102 T HN 0.812 nan 8.240 nan 0.000 0.491 103 T N 3.987 118.626 114.554 0.141 0.000 2.829 103 T HA 0.674 5.024 4.350 -0.001 0.000 0.280 103 T C -0.548 174.177 174.700 0.043 0.000 0.999 103 T CA -0.483 61.658 62.100 0.070 0.000 0.983 103 T CB 0.646 69.540 68.868 0.043 0.000 0.968 103 T HN 0.514 nan 8.240 nan 0.000 0.446 104 I N 3.111 123.680 120.570 -0.002 0.000 2.439 104 I HA 0.380 4.549 4.170 -0.001 0.000 0.285 104 I C -0.180 175.900 176.117 -0.062 0.000 1.021 104 I CA -0.792 60.482 61.300 -0.043 0.000 1.091 104 I CB 1.600 39.572 38.000 -0.047 0.000 1.242 104 I HN 0.307 nan 8.210 nan 0.000 0.439 105 K N 6.679 127.043 120.400 -0.060 0.000 2.206 105 K HA 0.622 4.942 4.320 -0.001 0.000 0.264 105 K C -0.723 175.835 176.600 -0.069 0.000 0.967 105 K CA -0.797 55.455 56.287 -0.057 0.000 0.844 105 K CB 1.995 34.478 32.500 -0.028 0.000 1.099 105 K HN 0.464 nan 8.250 nan 0.000 0.441 106 R N 3.040 123.483 120.500 -0.095 0.000 2.393 106 R HA 0.268 4.607 4.340 -0.001 0.000 0.315 106 R C -0.623 175.719 176.300 0.069 0.000 0.952 106 R CA -0.740 55.305 56.100 -0.092 0.000 0.842 106 R CB 1.406 31.562 30.300 -0.239 0.000 1.163 106 R HN 0.647 nan 8.270 nan 0.000 0.450 107 K N 1.379 121.864 120.400 0.141 0.000 2.509 107 K HA 0.522 4.842 4.320 -0.001 0.000 0.266 107 K C -0.692 175.936 176.600 0.047 0.000 0.987 107 K CA -1.254 55.157 56.287 0.207 0.000 0.868 107 K CB 1.773 34.328 32.500 0.091 0.000 1.421 107 K HN 0.095 nan 8.250 nan 0.000 0.444 108 R N 1.185 121.638 120.500 -0.079 0.000 2.349 108 R HA 0.283 4.623 4.340 -0.001 0.000 0.299 108 R C -1.030 175.227 176.300 -0.073 0.000 1.027 108 R CA -0.427 55.567 56.100 -0.177 0.000 0.958 108 R CB 0.639 30.764 30.300 -0.291 0.000 1.047 108 R HN 0.791 nan 8.270 nan 0.000 0.468 109 D N 1.318 121.690 120.400 -0.047 0.000 2.386 109 D HA 0.320 4.960 4.640 -0.001 0.000 0.247 109 D C 0.721 177.023 176.300 0.004 0.000 1.336 109 D CA 0.503 54.495 54.000 -0.014 0.000 0.976 109 D CB 0.971 41.769 40.800 -0.003 0.000 1.257 109 D HN 0.659 nan 8.370 nan 0.000 0.570 110 G N 4.816 113.619 108.800 0.003 0.000 2.565 110 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.295 110 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.295 110 G C 0.596 175.517 174.900 0.035 0.000 1.165 110 G CA 0.731 45.841 45.100 0.017 0.000 0.977 110 G HN 0.593 nan 8.290 nan 0.000 0.546 111 D N 1.055 121.492 120.400 0.061 0.000 2.363 111 D HA 0.240 4.880 4.640 -0.001 0.000 0.214 111 D C 0.774 177.198 176.300 0.206 0.000 1.093 111 D CA 0.472 54.535 54.000 0.105 0.000 0.837 111 D CB 0.220 41.065 40.800 0.074 0.000 0.948 111 D HN 0.441 nan 8.370 nan 0.000 0.507 112 K N 0.359 120.852 120.400 0.155 0.000 2.168 112 K HA 0.514 4.833 4.320 -0.001 0.000 0.239 112 K C -0.529 176.076 176.600 0.009 0.000 0.999 112 K CA -0.918 55.478 56.287 0.181 0.000 0.900 112 K CB 2.202 34.764 32.500 0.103 0.000 1.111 112 K HN 0.068 nan 8.250 nan 0.000 0.452 113 L N 1.266 122.409 121.223 -0.134 0.000 2.349 113 L HA 0.375 4.715 4.340 -0.001 0.000 0.278 113 L C -1.279 175.521 176.870 -0.117 0.000 0.996 113 L CA -0.896 53.696 54.840 -0.413 0.000 0.825 113 L CB 1.595 42.953 42.059 -1.168 0.000 1.243 113 L HN 0.180 nan 8.230 nan 0.000 0.412 114 V N 5.424 125.295 119.914 -0.070 0.000 2.459 114 V HA 0.452 4.572 4.120 -0.001 0.000 0.295 114 V C -0.265 175.819 176.094 -0.017 0.000 1.029 114 V CA -0.595 61.705 62.300 -0.001 0.000 0.874 114 V CB 1.972 33.795 31.823 -0.000 0.000 0.985 114 V HN 0.471 nan 8.190 nan 0.000 0.438 115 V N 4.483 124.403 119.914 0.009 0.000 2.409 115 V HA 0.505 4.625 4.120 -0.001 0.000 0.291 115 V C -0.009 176.060 176.094 -0.042 0.000 1.020 115 V CA -0.410 61.870 62.300 -0.034 0.000 0.848 115 V CB 1.536 33.343 31.823 -0.028 0.000 0.990 115 V HN 0.982 nan 8.190 nan 0.000 0.430 119 M N 4.630 124.420 119.600 0.316 0.000 2.149 119 M HA 0.596 5.075 4.480 -0.001 0.000 0.273 119 M C -0.287 176.067 176.300 0.091 0.000 0.972 119 M CA -0.314 55.097 55.300 0.185 0.000 0.984 119 M CB 1.242 33.870 32.600 0.046 0.000 1.699 119 M HN 0.621 nan 8.290 nan 0.000 0.462 120 K N 4.016 124.449 120.400 0.055 0.000 3.278 120 K HA -0.198 4.122 4.320 -0.001 0.000 0.270 120 K C 0.803 177.424 176.600 0.035 0.000 0.955 120 K CA 0.872 57.174 56.287 0.024 0.000 0.723 120 K CB -2.131 30.368 32.500 -0.001 0.000 1.382 120 K HN 1.404 nan 8.250 nan 0.000 0.461 121 G N -1.486 107.343 108.800 0.048 0.000 2.320 121 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.242 121 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.242 121 G C 0.265 175.202 174.900 0.063 0.000 1.033 121 G CA 0.070 45.198 45.100 0.046 0.000 0.620 121 G HN 0.301 nan 8.290 nan 0.000 0.517 122 V N 2.893 122.857 119.914 0.084 0.000 2.488 122 V HA 0.561 4.681 4.120 -0.001 0.000 0.277 122 V C 0.795 176.986 176.094 0.161 0.000 1.046 122 V CA 0.635 63.002 62.300 0.111 0.000 0.986 122 V CB 1.079 32.970 31.823 0.113 0.000 0.989 122 V HN 0.844 nan 8.190 nan 0.000 0.475 123 T N 1.467 116.093 114.554 0.121 0.000 2.824 123 T HA 0.611 4.961 4.350 -0.001 0.000 0.282 123 T C -0.385 174.363 174.700 0.080 0.000 0.993 123 T CA -0.626 61.531 62.100 0.094 0.000 0.967 123 T CB 1.669 70.570 68.868 0.054 0.000 0.960 123 T HN 0.558 nan 8.240 nan 0.000 0.441 124 S N 1.784 117.503 115.700 0.031 0.000 2.503 124 S HA 0.718 5.188 4.470 -0.001 0.000 0.301 124 S C -0.680 173.913 174.600 -0.012 0.000 1.087 124 S CA -0.506 57.720 58.200 0.043 0.000 1.042 124 S CB 1.121 64.377 63.200 0.093 0.000 1.043 124 S HN 0.858 nan 8.310 nan 0.000 0.489 125 T N 4.512 119.070 114.554 0.007 0.000 2.840 125 T HA 0.509 4.859 4.350 -0.001 0.000 0.287 125 T C -0.769 173.911 174.700 -0.032 0.000 0.991 125 T CA -0.598 61.493 62.100 -0.015 0.000 0.964 125 T CB 1.008 69.874 68.868 -0.003 0.000 0.954 125 T HN 0.580 nan 8.240 nan 0.000 0.438 126 R N 1.846 122.321 120.500 -0.042 0.000 2.480 126 R HA 0.683 5.022 4.340 -0.001 0.000 0.306 126 R C -1.086 175.208 176.300 -0.011 0.000 0.958 126 R CA -0.692 55.358 56.100 -0.083 0.000 0.861 126 R CB 1.900 32.120 30.300 -0.133 0.000 1.171 126 R HN 0.380 nan 8.270 nan 0.000 0.445 127 V N 4.151 124.010 119.914 -0.092 0.000 2.435 127 V HA 0.434 4.554 4.120 -0.001 0.000 0.290 127 V C -0.862 175.171 176.094 -0.101 0.000 1.030 127 V CA -0.691 61.600 62.300 -0.014 0.000 0.881 127 V CB 1.086 32.900 31.823 -0.016 0.000 0.983 127 V HN 0.587 nan 8.190 nan 0.000 0.445 128 Y N 2.352 122.655 120.300 0.005 0.000 2.524 128 Y HA 0.622 5.171 4.550 -0.001 0.000 0.344 128 Y C 0.330 176.374 175.900 0.240 0.000 1.012 128 Y CA -0.992 57.170 58.100 0.104 0.000 1.068 128 Y CB 1.908 40.431 38.460 0.104 0.000 1.249 128 Y HN 0.764 nan 8.280 nan 0.000 0.468 129 E N 1.295 121.757 120.200 0.437 0.000 2.336 129 E HA 0.586 4.935 4.350 -0.001 0.000 0.267 129 E C -1.163 175.630 176.600 0.322 0.000 0.906 129 E CA -1.303 55.327 56.400 0.382 0.000 0.781 129 E CB 1.644 31.445 29.700 0.169 0.000 1.261 129 E HN 0.511 nan 8.360 nan 0.000 0.436 130 R N 0.750 121.262 120.500 0.021 0.000 2.570 130 R HA 0.274 4.614 4.340 -0.001 0.000 0.277 130 R C 0.134 176.339 176.300 -0.158 0.000 1.039 130 R CA 0.277 56.158 56.100 -0.365 0.000 1.065 130 R CB 0.672 30.664 30.300 -0.512 0.000 0.964 130 R HN 0.638 nan 8.270 nan 0.000 0.428 131 A N 0.000 122.719 122.820 -0.168 0.000 2.254 131 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 131 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 131 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486