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 2alf_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTKW LDGKHVVFGA VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.123 176.094 0.048 0.000 1.182 2 V CA 0.000 62.324 62.300 0.040 0.000 1.235 2 V CB 0.000 31.843 31.823 0.033 0.000 1.184 3 N N 6.003 124.740 118.700 0.062 0.000 2.452 3 N HA 0.342 5.082 4.740 0.001 0.000 0.266 3 N C -2.485 173.048 175.510 0.037 0.000 1.175 3 N CA -0.859 52.229 53.050 0.063 0.000 0.945 3 N CB 0.956 39.502 38.487 0.099 0.000 1.063 3 N HN 0.565 nan 8.380 nan 0.000 0.472 4 P HA 0.076 nan 4.420 nan 0.000 0.272 4 P C -0.761 176.557 177.300 0.030 0.000 1.230 4 P CA -0.114 63.008 63.100 0.037 0.000 0.788 4 P CB 0.911 32.639 31.700 0.046 0.000 0.949 5 T N 0.780 115.363 114.554 0.049 0.000 2.824 5 T HA 0.433 4.784 4.350 0.001 0.000 0.282 5 T C -0.204 174.564 174.700 0.113 0.000 0.993 5 T CA -0.414 61.722 62.100 0.060 0.000 0.967 5 T CB 1.160 70.057 68.868 0.047 0.000 0.960 5 T HN 0.111 nan 8.240 nan 0.000 0.441 6 V N 3.846 123.850 119.914 0.149 0.000 2.960 6 V HA 0.803 4.923 4.120 0.001 0.000 0.315 6 V C -0.880 175.334 176.094 0.200 0.000 1.087 6 V CA -1.024 61.374 62.300 0.164 0.000 0.982 6 V CB 1.740 33.660 31.823 0.162 0.000 1.039 6 V HN 0.887 nan 8.190 nan 0.000 0.437 7 F N 1.523 121.529 119.950 0.095 0.000 2.588 7 F HA 0.899 5.426 4.527 0.001 0.000 0.314 7 F C -1.783 174.208 175.800 0.318 0.000 1.069 7 F CA -1.171 56.871 58.000 0.071 0.000 0.931 7 F CB 1.645 40.678 39.000 0.055 0.000 1.260 7 F HN 0.223 nan 8.300 nan 0.000 0.465 8 F N 1.386 121.505 119.950 0.281 0.000 2.529 8 F HA 0.385 4.912 4.527 0.001 0.000 0.320 8 F C -0.707 175.291 175.800 0.330 0.000 1.118 8 F CA -1.548 56.590 58.000 0.230 0.000 0.915 8 F CB 1.866 41.079 39.000 0.355 0.000 1.161 8 F HN 0.477 nan 8.300 nan 0.000 0.445 9 D N 4.296 124.988 120.400 0.486 0.000 2.454 9 D HA 0.290 4.931 4.640 0.001 0.000 0.225 9 D C 0.064 176.508 176.300 0.241 0.000 1.081 9 D CA -0.100 54.105 54.000 0.342 0.000 0.864 9 D CB 1.361 42.351 40.800 0.317 0.000 1.040 9 D HN 0.105 nan 8.370 nan 0.000 0.517 10 I N 1.655 122.351 120.570 0.209 0.000 2.474 10 I HA 0.426 4.596 4.170 0.001 0.000 0.287 10 I C 0.685 176.857 176.117 0.092 0.000 1.048 10 I CA -0.632 60.760 61.300 0.154 0.000 1.383 10 I CB 0.735 38.807 38.000 0.121 0.000 1.412 10 I HN 0.223 nan 8.210 nan 0.000 0.531 11 A N 6.274 129.133 122.820 0.066 0.000 2.435 11 A HA 0.747 5.068 4.320 0.001 0.000 0.304 11 A C -0.991 176.569 177.584 -0.040 0.000 1.064 11 A CA -0.521 51.528 52.037 0.019 0.000 0.727 11 A CB 1.771 20.789 19.000 0.029 0.000 1.284 11 A HN 0.382 nan 8.150 nan 0.000 0.415 12 V N 2.515 122.365 119.914 -0.106 0.000 2.357 12 V HA 0.356 4.477 4.120 0.001 0.000 0.284 12 V C -0.480 175.516 176.094 -0.164 0.000 1.018 12 V CA -0.275 61.881 62.300 -0.241 0.000 0.841 12 V CB 0.885 32.432 31.823 -0.461 0.000 0.991 12 V HN 0.989 nan 8.190 nan 0.000 0.437 13 D N 4.595 124.917 120.400 -0.130 0.000 2.708 13 D HA -0.202 4.439 4.640 0.001 0.000 0.236 13 D C 1.363 177.636 176.300 -0.045 0.000 1.146 13 D CA 1.740 55.695 54.000 -0.076 0.000 0.662 13 D CB -1.051 39.701 40.800 -0.080 0.000 1.059 13 D HN 1.355 nan 8.370 nan 0.000 0.428 14 G N -0.605 108.177 108.800 -0.031 0.000 2.205 14 G HA2 -0.336 3.625 3.960 0.001 0.000 0.261 14 G HA3 -0.336 3.625 3.960 0.001 0.000 0.261 14 G C 0.056 174.952 174.900 -0.007 0.000 0.980 14 G CA 0.529 45.623 45.100 -0.010 0.000 0.632 14 G HN 0.508 nan 8.290 nan 0.000 0.533 15 E N 2.228 122.416 120.200 -0.020 0.000 2.216 15 E HA 0.399 4.750 4.350 0.001 0.000 0.279 15 E C -2.422 174.177 176.600 -0.001 0.000 0.997 15 E CA -2.040 54.354 56.400 -0.010 0.000 0.817 15 E CB 1.763 31.453 29.700 -0.016 0.000 1.096 15 E HN 0.224 nan 8.360 nan 0.000 0.393 16 P HA -0.080 nan 4.420 nan 0.000 0.264 16 P C -0.205 177.113 177.300 0.030 0.000 1.193 16 P CA 0.098 63.216 63.100 0.030 0.000 0.763 16 P CB 1.047 32.767 31.700 0.033 0.000 0.810 17 L N 3.357 124.605 121.223 0.041 0.000 2.435 17 L HA 0.569 4.909 4.340 0.001 0.000 0.195 17 L C 0.775 177.676 176.870 0.053 0.000 1.072 17 L CA 1.683 56.553 54.840 0.050 0.000 0.833 17 L CB -0.277 41.815 42.059 0.056 0.000 1.081 17 L HN 0.679 nan 8.230 nan 0.000 0.485 18 G N -0.562 108.275 108.800 0.061 0.000 2.328 18 G HA2 0.290 4.251 3.960 0.001 0.000 0.295 18 G HA3 0.290 4.251 3.960 0.001 0.000 0.295 18 G C -1.728 173.220 174.900 0.080 0.000 1.413 18 G CA -0.724 44.408 45.100 0.054 0.000 0.817 18 G HN 0.230 nan 8.290 nan 0.000 0.546 19 R N -0.358 120.179 120.500 0.061 0.000 2.474 19 R HA 0.731 5.072 4.340 0.001 0.000 0.295 19 R C -1.096 175.224 176.300 0.033 0.000 0.980 19 R CA -0.506 55.651 56.100 0.095 0.000 0.934 19 R CB 1.685 32.017 30.300 0.054 0.000 1.101 19 R HN 0.383 nan 8.270 nan 0.000 0.469 20 V N 3.628 123.565 119.914 0.039 0.000 2.487 20 V HA 0.382 4.503 4.120 0.001 0.000 0.298 20 V C -0.532 175.310 176.094 -0.420 0.000 1.028 20 V CA -0.694 61.480 62.300 -0.211 0.000 0.860 20 V CB 1.683 33.383 31.823 -0.204 0.000 0.991 20 V HN 0.986 nan 8.190 nan 0.000 0.427 21 S N 4.136 119.507 115.700 -0.548 0.000 2.568 21 S HA 0.908 5.378 4.470 0.001 0.000 0.302 21 S C -1.125 173.023 174.600 -0.753 0.000 1.082 21 S CA -0.586 57.335 58.200 -0.465 0.000 1.009 21 S CB 1.746 64.856 63.200 -0.150 0.000 1.069 21 S HN 0.345 nan 8.310 nan 0.000 0.500 22 F N 0.183 120.034 119.950 -0.165 0.000 2.588 22 F HA 0.583 5.110 4.527 0.001 0.000 0.314 22 F C 0.121 175.780 175.800 -0.235 0.000 1.069 22 F CA -0.870 56.979 58.000 -0.251 0.000 0.931 22 F CB 1.830 40.600 39.000 -0.384 0.000 1.260 22 F HN 0.783 nan 8.300 nan 0.000 0.465 23 E N 2.678 122.798 120.200 -0.134 0.000 2.191 23 E HA 0.568 4.919 4.350 0.001 0.000 0.278 23 E C -1.710 174.582 176.600 -0.514 0.000 0.972 23 E CA -0.552 55.711 56.400 -0.229 0.000 0.804 23 E CB 1.129 30.714 29.700 -0.191 0.000 1.110 23 E HN 0.651 nan 8.360 nan 0.000 0.394 24 L N 4.857 125.870 121.223 -0.350 0.000 2.287 24 L HA 0.336 4.677 4.340 0.001 0.000 0.287 24 L C -0.558 176.154 176.870 -0.263 0.000 1.022 24 L CA -0.968 53.659 54.840 -0.355 0.000 0.814 24 L CB 0.718 42.752 42.059 -0.042 0.000 1.217 24 L HN 0.669 nan 8.230 nan 0.000 0.420 25 F N 2.373 122.335 119.950 0.020 0.000 2.651 25 F HA 0.138 4.666 4.527 0.001 0.000 0.369 25 F C 1.556 177.384 175.800 0.046 0.000 1.187 25 F CA -0.386 57.626 58.000 0.021 0.000 1.335 25 F CB -0.645 38.352 39.000 -0.006 0.000 1.707 25 F HN 0.598 nan 8.300 nan 0.000 0.637 26 A N 0.719 123.640 122.820 0.168 0.000 2.070 26 A HA -0.209 4.112 4.320 0.001 0.000 0.220 26 A C 2.219 179.868 177.584 0.108 0.000 1.159 26 A CA 1.716 53.825 52.037 0.120 0.000 0.656 26 A CB -0.497 18.553 19.000 0.083 0.000 0.800 26 A HN 0.573 nan 8.150 nan 0.000 0.453 27 D N -0.374 120.099 120.400 0.123 0.000 2.264 27 D HA -0.137 4.504 4.640 0.001 0.000 0.208 27 D C 1.488 177.828 176.300 0.065 0.000 0.966 27 D CA 1.349 55.398 54.000 0.081 0.000 0.864 27 D CB -0.190 40.655 40.800 0.074 0.000 0.933 27 D HN 0.524 nan 8.370 nan 0.000 0.499 28 K N -0.297 120.159 120.400 0.093 0.000 2.387 28 K HA 0.141 4.461 4.320 0.001 0.000 0.197 28 K C 0.358 176.999 176.600 0.069 0.000 1.127 28 K CA 0.373 56.697 56.287 0.061 0.000 0.950 28 K CB 1.899 34.420 32.500 0.035 0.000 1.017 28 K HN 0.077 nan 8.250 nan 0.000 0.519 29 V N -0.315 119.665 119.914 0.110 0.000 2.464 29 V HA 0.219 4.339 4.120 0.001 0.000 0.255 29 V C -2.291 173.858 176.094 0.092 0.000 0.946 29 V CA -1.468 60.889 62.300 0.094 0.000 0.988 29 V CB 0.788 32.691 31.823 0.133 0.000 1.210 29 V HN -0.094 nan 8.190 nan 0.000 0.523 30 P HA -0.199 nan 4.420 nan 0.000 0.215 30 P C 1.442 178.766 177.300 0.040 0.000 1.157 30 P CA 1.720 64.850 63.100 0.050 0.000 0.874 30 P CB 0.511 32.228 31.700 0.028 0.000 0.790 31 K N -0.711 119.690 120.400 0.003 0.000 2.057 31 K HA -0.066 4.254 4.320 0.001 0.000 0.207 31 K C 2.280 178.897 176.600 0.028 0.000 1.049 31 K CA 1.927 58.186 56.287 -0.046 0.000 0.931 31 K CB -0.701 31.671 32.500 -0.214 0.000 0.714 31 K HN 0.174 nan 8.250 nan 0.000 0.440 32 T N 0.958 115.557 114.554 0.076 0.000 2.812 32 T HA -0.082 4.268 4.350 0.001 0.000 0.264 32 T C 1.979 176.642 174.700 -0.062 0.000 1.042 32 T CA 1.207 63.353 62.100 0.076 0.000 1.140 32 T CB -0.155 68.739 68.868 0.043 0.000 0.870 32 T HN 0.291 nan 8.240 nan 0.000 0.445 33 A N 1.635 124.486 122.820 0.052 0.000 1.902 33 A HA -0.107 4.213 4.320 0.001 0.000 0.217 33 A C 2.227 179.881 177.584 0.117 0.000 1.181 33 A CA 1.892 54.008 52.037 0.132 0.000 0.623 33 A CB -0.584 18.502 19.000 0.143 0.000 0.818 33 A HN 0.438 nan 8.150 nan 0.000 0.443 34 E N 0.772 121.018 120.200 0.075 0.000 2.110 34 E HA -0.215 4.136 4.350 0.001 0.000 0.193 34 E C 1.771 178.359 176.600 -0.021 0.000 0.988 34 E CA 1.745 58.170 56.400 0.043 0.000 0.804 34 E CB -0.466 29.271 29.700 0.062 0.000 0.745 34 E HN 0.639 nan 8.360 nan 0.000 0.458 35 N N -0.813 117.865 118.700 -0.037 0.000 2.058 35 N HA -0.176 4.564 4.740 0.001 0.000 0.191 35 N C 1.652 177.143 175.510 -0.031 0.000 1.037 35 N CA 1.584 54.536 53.050 -0.163 0.000 0.848 35 N CB -0.582 37.807 38.487 -0.163 0.000 1.021 35 N HN 0.255 nan 8.380 nan 0.000 0.422 36 F N 1.379 121.287 119.950 -0.069 0.000 2.134 36 F HA -0.010 4.517 4.527 0.001 0.000 0.299 36 F C 2.585 178.417 175.800 0.054 0.000 1.097 36 F CA 1.281 59.322 58.000 0.068 0.000 1.264 36 F CB -0.312 38.747 39.000 0.100 0.000 1.001 36 F HN 0.024 nan 8.300 nan 0.000 0.479 37 R N 0.373 120.957 120.500 0.140 0.000 2.070 37 R HA -0.177 4.164 4.340 0.001 0.000 0.233 37 R C 2.350 178.577 176.300 -0.122 0.000 1.137 37 R CA 1.496 57.612 56.100 0.025 0.000 0.945 37 R CB -0.774 29.556 30.300 0.050 0.000 0.845 37 R HN 0.361 nan 8.270 nan 0.000 0.430 38 A N 1.120 123.842 122.820 -0.164 0.000 1.933 38 A HA -0.116 4.205 4.320 0.001 0.000 0.218 38 A C 2.241 179.601 177.584 -0.372 0.000 1.175 38 A CA 1.170 53.055 52.037 -0.254 0.000 0.628 38 A CB -0.498 18.333 19.000 -0.283 0.000 0.814 38 A HN 0.363 nan 8.150 nan 0.000 0.444 39 L N -0.452 120.506 121.223 -0.442 0.000 2.201 39 L HA -0.117 4.224 4.340 0.001 0.000 0.212 39 L C 2.604 179.089 176.870 -0.642 0.000 1.105 39 L CA 1.211 55.633 54.840 -0.696 0.000 0.775 39 L CB -0.264 41.197 42.059 -0.996 0.000 0.913 39 L HN 0.316 nan 8.230 nan 0.000 0.440 40 S N -0.970 114.498 115.700 -0.387 0.000 2.414 40 S HA -0.115 4.355 4.470 0.001 0.000 0.227 40 S C 2.081 176.561 174.600 -0.201 0.000 1.022 40 S CA 1.500 59.592 58.200 -0.179 0.000 0.958 40 S CB -0.132 62.982 63.200 -0.144 0.000 0.797 40 S HN 0.617 nan 8.310 nan 0.000 0.493 41 T N -1.122 113.305 114.554 -0.212 0.000 2.942 41 T HA 0.257 4.607 4.350 0.001 0.000 0.265 41 T C 1.658 176.235 174.700 -0.204 0.000 1.062 41 T CA 1.114 63.112 62.100 -0.170 0.000 1.139 41 T CB -0.496 68.288 68.868 -0.139 0.000 0.883 41 T HN 0.577 nan 8.240 nan 0.000 0.468 42 G N 2.221 110.842 108.800 -0.298 0.000 2.136 42 G HA2 -0.317 3.644 3.960 0.001 0.000 0.242 42 G HA3 -0.317 3.644 3.960 0.001 0.000 0.242 42 G C 0.610 175.318 174.900 -0.319 0.000 0.989 42 G CA 0.587 45.484 45.100 -0.338 0.000 0.682 42 G HN 0.802 nan 8.290 nan 0.000 0.522 43 E N -0.251 119.769 120.200 -0.300 0.000 2.268 43 E HA -0.061 4.290 4.350 0.001 0.000 0.195 43 E C 1.760 178.173 176.600 -0.311 0.000 0.995 43 E CA 0.921 57.171 56.400 -0.251 0.000 0.836 43 E CB -0.102 29.477 29.700 -0.202 0.000 0.763 43 E HN 0.333 nan 8.360 nan 0.000 0.491 44 K N 0.038 120.139 120.400 -0.498 0.000 2.426 44 K HA 0.087 4.407 4.320 0.001 0.000 0.193 44 K C 1.246 177.513 176.600 -0.556 0.000 1.028 44 K CA 0.761 56.678 56.287 -0.617 0.000 1.047 44 K CB 0.811 32.669 32.500 -1.070 0.000 0.821 44 K HN 0.401 nan 8.250 nan 0.000 0.513 45 G N 1.645 110.182 108.800 -0.438 0.000 2.176 45 G HA2 -0.235 3.726 3.960 0.001 0.000 0.232 45 G HA3 -0.235 3.726 3.960 0.001 0.000 0.232 45 G C -0.068 174.767 174.900 -0.109 0.000 0.986 45 G CA 0.216 45.196 45.100 -0.201 0.000 0.643 45 G HN 0.314 nan 8.290 nan 0.000 0.522 46 F N -2.168 117.614 119.950 -0.280 0.000 2.678 46 F HA 0.824 5.352 4.527 0.001 0.000 0.308 46 F C 0.277 175.627 175.800 -0.749 0.000 1.118 46 F CA -0.638 57.092 58.000 -0.449 0.000 0.959 46 F CB 1.002 39.801 39.000 -0.335 0.000 1.305 46 F HN 1.131 nan 8.300 nan 0.000 0.443 47 G N 0.654 108.894 108.800 -0.934 0.000 2.356 47 G HA2 0.203 4.163 3.960 0.001 0.000 0.281 47 G HA3 0.203 4.163 3.960 0.001 0.000 0.281 47 G C -1.264 173.125 174.900 -0.852 0.000 1.246 47 G CA -0.453 43.974 45.100 -1.122 0.000 0.889 47 G HN 0.596 nan 8.290 nan 0.000 0.486 48 Y N 0.639 120.731 120.300 -0.347 0.000 2.457 48 Y HA 0.236 4.787 4.550 0.001 0.000 0.292 48 Y C 1.917 177.701 175.900 -0.193 0.000 1.125 48 Y CA 0.595 58.578 58.100 -0.195 0.000 1.254 48 Y CB -0.048 38.244 38.460 -0.280 0.000 1.012 48 Y HN 0.323 nan 8.280 nan 0.000 0.555 49 K N 0.599 120.958 120.400 -0.069 0.000 2.437 49 K HA 0.149 4.470 4.320 0.001 0.000 0.277 49 K C 1.138 177.737 176.600 -0.002 0.000 1.073 49 K CA 1.100 57.356 56.287 -0.051 0.000 1.105 49 K CB -0.379 32.079 32.500 -0.071 0.000 0.881 49 K HN 0.550 nan 8.250 nan 0.000 0.475 50 G N 2.351 111.166 108.800 0.025 0.000 2.217 50 G HA2 -0.321 3.640 3.960 0.001 0.000 0.246 50 G HA3 -0.321 3.640 3.960 0.001 0.000 0.246 50 G C 0.121 175.090 174.900 0.114 0.000 0.990 50 G CA 0.342 45.479 45.100 0.061 0.000 0.627 50 G HN 0.830 nan 8.290 nan 0.000 0.522 51 S N -0.333 115.446 115.700 0.131 0.000 2.634 51 S HA 0.672 5.143 4.470 0.001 0.000 0.261 51 S C 0.824 175.505 174.600 0.135 0.000 1.271 51 S CA 0.191 58.510 58.200 0.198 0.000 0.985 51 S CB 1.521 64.844 63.200 0.204 0.000 0.968 51 S HN 1.867 nan 8.310 nan 0.000 0.568 52 C N -1.258 118.131 119.300 0.148 0.000 2.913 52 C HA 0.835 5.296 4.460 0.001 0.000 0.322 52 C C -0.824 174.204 174.990 0.065 0.000 1.292 52 C CA -1.312 57.796 59.018 0.150 0.000 1.649 52 C CB -0.181 27.668 27.740 0.180 0.000 2.139 52 C HN 0.718 nan 8.230 nan 0.000 0.475 53 F N 2.368 122.364 119.950 0.077 0.000 2.335 53 F HA 0.338 4.865 4.527 0.001 0.000 0.365 53 F C 1.977 177.793 175.800 0.027 0.000 1.122 53 F CA -0.174 57.836 58.000 0.017 0.000 1.151 53 F CB 0.307 39.320 39.000 0.022 0.000 1.282 53 F HN 0.816 nan 8.300 nan 0.000 0.513 54 H N 2.191 121.308 119.070 0.079 0.000 2.535 54 H HA 0.153 4.709 4.556 0.001 0.000 0.273 54 H C 0.336 175.709 175.328 0.076 0.000 0.983 54 H CA 0.219 56.310 56.048 0.072 0.000 1.238 54 H CB 0.385 30.166 29.762 0.032 0.000 1.412 54 H HN 0.447 nan 8.280 nan 0.000 0.562 55 R N 1.108 121.343 120.500 -0.442 0.000 2.521 55 R HA 0.440 4.780 4.340 0.001 0.000 0.295 55 R C -1.639 174.601 176.300 -0.099 0.000 1.183 55 R CA -0.398 55.547 56.100 -0.258 0.000 0.957 55 R CB 0.820 30.878 30.300 -0.404 0.000 1.171 55 R HN 0.113 nan 8.270 nan 0.000 0.494 56 I N 6.503 127.076 120.570 0.005 0.000 2.410 56 I HA 0.375 4.546 4.170 0.001 0.000 0.286 56 I C -0.310 175.840 176.117 0.055 0.000 1.009 56 I CA -0.753 60.571 61.300 0.039 0.000 1.111 56 I CB 2.024 40.069 38.000 0.075 0.000 1.262 56 I HN 0.495 nan 8.210 nan 0.000 0.443 57 I N 8.108 128.718 120.570 0.067 0.000 2.405 57 I HA 0.316 4.487 4.170 0.001 0.000 0.280 57 I C -2.365 173.837 176.117 0.142 0.000 1.027 57 I CA -2.004 59.374 61.300 0.131 0.000 1.161 57 I CB 1.509 39.663 38.000 0.257 0.000 1.300 57 I HN 0.170 nan 8.210 nan 0.000 0.463 58 P HA -0.011 nan 4.420 nan 0.000 0.263 58 P C 0.973 178.347 177.300 0.124 0.000 1.175 58 P CA 0.908 64.057 63.100 0.082 0.000 0.761 58 P CB 0.561 32.286 31.700 0.042 0.000 0.794 59 G N 1.329 110.204 108.800 0.125 0.000 2.184 59 G HA2 -0.335 3.626 3.960 0.001 0.000 0.264 59 G HA3 -0.335 3.626 3.960 0.001 0.000 0.264 59 G C 0.304 175.369 174.900 0.274 0.000 0.975 59 G CA 0.327 45.519 45.100 0.154 0.000 0.642 59 G HN 0.526 nan 8.290 nan 0.000 0.536 60 F N 0.365 120.367 119.950 0.086 0.000 2.102 60 F HA 0.726 5.253 4.527 0.001 0.000 0.245 60 F C 0.459 176.322 175.800 0.104 0.000 1.049 60 F CA 1.500 59.568 58.000 0.113 0.000 1.227 60 F CB 0.203 39.267 39.000 0.108 0.000 1.527 60 F HN 0.549 nan 8.300 nan 0.000 0.624 61 M N -0.324 119.168 119.600 -0.180 0.000 2.895 61 M HA 0.474 4.954 4.480 0.001 0.000 0.271 61 M C -2.017 174.219 176.300 -0.107 0.000 1.174 61 M CA -1.135 54.030 55.300 -0.226 0.000 0.816 61 M CB 1.614 33.922 32.600 -0.486 0.000 1.647 61 M HN -0.056 nan 8.290 nan 0.000 0.506 62 C N 1.458 120.778 119.300 0.034 0.000 2.298 62 C HA 0.781 5.242 4.460 0.001 0.000 0.323 62 C C -0.537 174.606 174.990 0.256 0.000 1.284 62 C CA -0.306 58.786 59.018 0.124 0.000 1.577 62 C CB 0.902 28.684 27.740 0.070 0.000 2.249 62 C HN 0.842 nan 8.230 nan 0.000 0.497 63 Q N 1.830 121.699 119.800 0.116 0.000 2.312 63 Q HA 0.694 5.034 4.340 0.001 0.000 0.263 63 Q C -0.027 175.742 176.000 -0.385 0.000 0.995 63 Q CA -0.077 55.654 55.803 -0.120 0.000 0.853 63 Q CB 1.837 30.428 28.738 -0.245 0.000 1.300 63 Q HN 0.985 nan 8.270 nan 0.000 0.448 64 G N -0.025 108.216 108.800 -0.933 0.000 2.815 64 G HA2 0.576 4.537 3.960 0.001 0.000 0.305 64 G HA3 0.576 4.537 3.960 0.001 0.000 0.305 64 G C 0.114 174.424 174.900 -0.983 0.000 1.277 64 G CA -0.089 44.352 45.100 -1.099 0.000 0.795 64 G HN 1.060 nan 8.290 nan 0.000 0.528 65 G N -0.762 107.729 108.800 -0.514 0.000 2.213 65 G HA2 -0.210 3.750 3.960 0.001 0.000 0.226 65 G HA3 -0.210 3.750 3.960 0.001 0.000 0.226 65 G C 0.212 175.191 174.900 0.131 0.000 0.992 65 G CA 0.716 45.886 45.100 0.116 0.000 0.632 65 G HN 0.935 nan 8.290 nan 0.000 0.511 66 D N 1.173 121.521 120.400 -0.085 0.000 2.508 66 D HA 0.405 5.045 4.640 0.001 0.000 0.224 66 D C 1.484 177.565 176.300 -0.365 0.000 1.171 66 D CA -0.770 53.059 54.000 -0.284 0.000 1.006 66 D CB -0.758 39.830 40.800 -0.353 0.000 1.073 66 D HN 0.365 nan 8.370 nan 0.000 0.513 67 F N 0.825 120.656 119.950 -0.197 0.000 2.797 67 F HA 0.145 4.673 4.527 0.001 0.000 0.302 67 F C 1.678 177.217 175.800 -0.434 0.000 1.130 67 F CA 0.269 58.091 58.000 -0.296 0.000 1.387 67 F CB -0.601 38.366 39.000 -0.055 0.000 1.107 67 F HN 0.133 nan 8.300 nan 0.000 0.577 68 T N -3.206 111.029 114.554 -0.532 0.000 3.042 68 T HA 0.247 4.597 4.350 0.001 0.000 0.245 68 T C 1.727 176.274 174.700 -0.255 0.000 1.029 68 T CA 0.012 61.933 62.100 -0.298 0.000 1.120 68 T CB 0.059 68.744 68.868 -0.305 0.000 0.917 68 T HN 0.171 nan 8.240 nan 0.000 0.467 69 R N -0.045 120.252 120.500 -0.338 0.000 2.469 69 R HA 0.235 4.576 4.340 0.001 0.000 0.250 69 R C -0.022 176.275 176.300 -0.006 0.000 0.909 69 R CA 0.326 56.364 56.100 -0.102 0.000 1.050 69 R CB -0.387 29.842 30.300 -0.119 0.000 1.256 69 R HN 0.627 nan 8.270 nan 0.000 0.550 70 H N 0.450 119.439 119.070 -0.135 0.000 2.884 70 H HA -0.190 4.367 4.556 0.001 0.000 0.289 70 H C 0.278 175.467 175.328 -0.231 0.000 1.142 70 H CA 1.382 57.350 56.048 -0.133 0.000 1.158 70 H CB -1.925 27.814 29.762 -0.039 0.000 1.325 70 H HN 0.470 nan 8.280 nan 0.000 0.366 71 N N -2.330 116.193 118.700 -0.296 0.000 2.082 71 N HA 0.288 5.029 4.740 0.001 0.000 0.228 71 N C 1.426 176.601 175.510 -0.559 0.000 1.341 71 N CA 0.464 53.310 53.050 -0.339 0.000 0.873 71 N CB 1.016 39.438 38.487 -0.108 0.000 1.137 71 N HN 0.446 nan 8.380 nan 0.000 0.505 72 G N -0.140 108.234 108.800 -0.710 0.000 2.195 72 G HA2 -0.329 3.632 3.960 0.001 0.000 0.224 72 G HA3 -0.329 3.632 3.960 0.001 0.000 0.224 72 G C 0.988 175.788 174.900 -0.167 0.000 0.990 72 G CA 0.656 45.521 45.100 -0.392 0.000 0.639 72 G HN 0.679 nan 8.290 nan 0.000 0.514 73 T N -1.518 112.934 114.554 -0.170 0.000 3.065 73 T HA 0.546 4.897 4.350 0.001 0.000 0.252 73 T C 1.461 176.083 174.700 -0.130 0.000 1.099 73 T CA 1.362 63.397 62.100 -0.109 0.000 1.063 73 T CB 0.758 69.577 68.868 -0.083 0.000 0.948 73 T HN 1.359 nan 8.240 nan 0.000 0.506 74 G N -0.137 108.548 108.800 -0.192 0.000 3.135 74 G HA2 0.636 4.596 3.960 0.001 0.000 0.159 74 G HA3 0.636 4.596 3.960 0.001 0.000 0.159 74 G C 0.199 174.920 174.900 -0.299 0.000 1.244 74 G CA -0.472 44.489 45.100 -0.232 0.000 0.965 74 G HN 1.124 nan 8.290 nan 0.000 0.599 75 G N -1.080 107.436 108.800 -0.473 0.000 2.692 75 G HA2 0.422 4.382 3.960 0.001 0.000 0.686 75 G HA3 0.422 4.382 3.960 0.001 0.000 0.686 75 G C -0.573 174.064 174.900 -0.439 0.000 1.243 75 G CA 0.167 44.850 45.100 -0.695 0.000 0.782 75 G HN 1.360 nan 8.290 nan 0.000 0.625 76 K N -1.038 119.112 120.400 -0.417 0.000 2.556 76 K HA 0.835 5.155 4.320 0.001 0.000 0.274 76 K C 0.231 176.897 176.600 0.112 0.000 0.966 76 K CA -0.329 55.892 56.287 -0.110 0.000 0.865 76 K CB 1.634 34.028 32.500 -0.177 0.000 1.444 76 K HN 1.512 nan 8.250 nan 0.000 0.433 77 S N 0.349 116.151 115.700 0.170 0.000 2.738 77 S HA 0.335 4.805 4.470 0.001 0.000 0.284 77 S C 1.250 175.887 174.600 0.061 0.000 1.146 77 S CA -0.735 57.573 58.200 0.180 0.000 0.997 77 S CB 0.190 63.588 63.200 0.329 0.000 1.081 77 S HN 0.819 nan 8.310 nan 0.000 0.553 78 I N -2.375 118.036 120.570 -0.265 0.000 3.684 78 I HA 0.255 4.426 4.170 0.001 0.000 0.304 78 I C 0.259 176.131 176.117 -0.408 0.000 1.278 78 I CA 0.191 61.302 61.300 -0.315 0.000 1.272 78 I CB -0.419 37.247 38.000 -0.557 0.000 1.029 78 I HN 0.533 nan 8.210 nan 0.000 0.458 79 Y N 2.184 122.457 120.300 -0.045 0.000 2.467 79 Y HA 0.652 5.203 4.550 0.001 0.000 0.250 79 Y C 1.226 177.142 175.900 0.026 0.000 1.155 79 Y CA -0.251 57.819 58.100 -0.050 0.000 1.249 79 Y CB 0.233 38.602 38.460 -0.151 0.000 1.146 79 Y HN 0.338 nan 8.280 nan 0.000 0.524 80 G N -0.266 108.622 108.800 0.146 0.000 2.346 80 G HA2 -0.125 3.836 3.960 0.001 0.000 0.294 80 G HA3 -0.125 3.836 3.960 0.001 0.000 0.294 80 G C -0.027 174.937 174.900 0.107 0.000 1.294 80 G CA -0.342 44.826 45.100 0.113 0.000 0.962 80 G HN -0.090 nan 8.290 nan 0.000 0.508 81 E N -0.012 120.229 120.200 0.067 0.000 2.058 81 E HA 0.060 4.411 4.350 0.001 0.000 0.194 81 E C 0.904 177.563 176.600 0.098 0.000 0.997 81 E CA 1.872 58.296 56.400 0.039 0.000 0.801 81 E CB -0.046 29.661 29.700 0.012 0.000 0.746 81 E HN 0.432 nan 8.360 nan 0.000 0.450 82 K N -1.977 118.511 120.400 0.148 0.000 2.495 82 K HA 0.472 4.793 4.320 0.001 0.000 0.268 82 K C -1.168 175.621 176.600 0.314 0.000 1.008 82 K CA -0.659 55.740 56.287 0.186 0.000 0.882 82 K CB 1.650 34.185 32.500 0.058 0.000 1.443 82 K HN 0.049 nan 8.250 nan 0.000 0.447 83 F N -1.473 118.528 119.950 0.084 0.000 2.664 83 F HA 0.585 5.112 4.527 0.001 0.000 0.317 83 F C -0.144 175.666 175.800 0.017 0.000 1.108 83 F CA -1.217 56.818 58.000 0.057 0.000 0.957 83 F CB 0.672 39.730 39.000 0.097 0.000 1.365 83 F HN 0.436 nan 8.300 nan 0.000 0.475 84 E N 0.435 120.690 120.200 0.093 0.000 2.409 84 E HA 0.028 4.379 4.350 0.001 0.000 0.257 84 E C -1.101 175.420 176.600 -0.131 0.000 1.150 84 E CA -0.174 56.208 56.400 -0.030 0.000 0.942 84 E CB 0.367 30.074 29.700 0.011 0.000 0.979 84 E HN 0.604 nan 8.360 nan 0.000 0.447 85 D N 2.024 122.336 120.400 -0.145 0.000 2.344 85 D HA -0.004 4.636 4.640 0.001 0.000 0.253 85 D C 0.832 176.974 176.300 -0.264 0.000 1.255 85 D CA 0.130 53.980 54.000 -0.250 0.000 0.894 85 D CB 0.933 41.582 40.800 -0.251 0.000 1.067 85 D HN 0.627 nan 8.370 nan 0.000 0.492 86 E N 2.918 123.006 120.200 -0.187 0.000 2.097 86 E HA -0.252 4.098 4.350 0.001 0.000 0.196 86 E C 0.034 176.509 176.600 -0.208 0.000 1.000 86 E CA 1.258 57.582 56.400 -0.126 0.000 0.804 86 E CB 0.280 29.959 29.700 -0.034 0.000 0.740 86 E HN 0.670 nan 8.360 nan 0.000 0.454 87 N N -3.367 115.105 118.700 -0.380 0.000 3.836 87 N HA 0.047 4.788 4.740 0.001 0.000 0.229 87 N C -1.438 173.722 175.510 -0.584 0.000 1.375 87 N CA -0.616 52.197 53.050 -0.396 0.000 0.838 87 N CB -0.227 38.181 38.487 -0.133 0.000 1.447 87 N HN -0.061 nan 8.380 nan 0.000 0.458 88 F N 0.121 120.098 119.950 0.044 0.000 2.879 88 F HA 0.546 5.074 4.527 0.001 0.000 0.354 88 F C 1.157 176.976 175.800 0.032 0.000 1.291 88 F CA -0.774 57.255 58.000 0.049 0.000 1.238 88 F CB -0.242 38.793 39.000 0.057 0.000 1.005 88 F HN 0.470 nan 8.300 nan 0.000 0.508 89 I N -0.243 120.392 120.570 0.110 0.000 2.163 89 I HA -0.218 3.953 4.170 0.001 0.000 0.243 89 I C 0.856 176.998 176.117 0.042 0.000 1.085 89 I CA 1.309 62.646 61.300 0.062 0.000 1.347 89 I CB -0.113 37.897 38.000 0.018 0.000 1.044 89 I HN -0.008 nan 8.210 nan 0.000 0.408 90 L N 1.159 122.400 121.223 0.030 0.000 2.334 90 L HA 0.280 4.620 4.340 0.001 0.000 0.277 90 L C -0.040 176.820 176.870 -0.016 0.000 1.075 90 L CA -0.269 54.556 54.840 -0.024 0.000 0.804 90 L CB 0.964 42.987 42.059 -0.059 0.000 1.174 90 L HN 0.038 nan 8.230 nan 0.000 0.438 91 K N 0.482 120.860 120.400 -0.037 0.000 2.211 91 K HA 0.414 4.734 4.320 0.001 0.000 0.237 91 K C -0.933 175.608 176.600 -0.099 0.000 1.002 91 K CA -1.011 55.271 56.287 -0.009 0.000 0.885 91 K CB 1.061 33.594 32.500 0.056 0.000 1.136 91 K HN 0.418 nan 8.250 nan 0.000 0.448 92 H N 0.802 119.880 119.070 0.013 0.000 3.118 92 H HA 0.033 4.589 4.556 0.001 0.000 0.266 92 H C 0.539 175.858 175.328 -0.015 0.000 1.465 92 H CA -0.073 55.969 56.048 -0.010 0.000 1.460 92 H CB -0.287 29.453 29.762 -0.037 0.000 1.661 92 H HN 0.587 nan 8.280 nan 0.000 0.516 93 T N -0.462 114.123 114.554 0.053 0.000 3.144 93 T HA 0.411 4.762 4.350 0.001 0.000 0.249 93 T C 1.023 175.750 174.700 0.045 0.000 1.089 93 T CA 0.106 62.231 62.100 0.041 0.000 0.989 93 T CB 0.111 68.986 68.868 0.012 0.000 0.992 93 T HN 0.691 nan 8.240 nan 0.000 0.540 94 G N 1.071 109.905 108.800 0.057 0.000 2.369 94 G HA2 0.345 4.306 3.960 0.001 0.000 0.293 94 G HA3 0.345 4.306 3.960 0.001 0.000 0.293 94 G C -3.314 171.621 174.900 0.059 0.000 1.301 94 G CA -1.236 43.899 45.100 0.058 0.000 0.913 94 G HN 0.035 nan 8.290 nan 0.000 0.540 95 P HA 0.369 nan 4.420 nan 0.000 0.266 95 P C 1.065 178.389 177.300 0.039 0.000 1.195 95 P CA 2.284 65.418 63.100 0.055 0.000 0.768 95 P CB 0.911 32.641 31.700 0.049 0.000 0.838 96 G N 2.428 111.252 108.800 0.039 0.000 2.232 96 G HA2 -0.192 3.769 3.960 0.001 0.000 0.226 96 G HA3 -0.192 3.769 3.960 0.001 0.000 0.226 96 G C 0.188 175.088 174.900 0.000 0.000 0.996 96 G CA -0.553 44.563 45.100 0.027 0.000 0.626 96 G HN 0.454 nan 8.290 nan 0.000 0.509 97 I N 1.592 122.150 120.570 -0.020 0.000 2.618 97 I HA 0.308 4.479 4.170 0.001 0.000 0.284 97 I C 0.452 176.424 176.117 -0.240 0.000 1.146 97 I CA -0.297 60.940 61.300 -0.106 0.000 1.425 97 I CB 0.934 38.886 38.000 -0.081 0.000 1.383 97 I HN 0.209 nan 8.210 nan 0.000 0.562 98 L N 7.246 128.199 121.223 -0.450 0.000 2.287 98 L HA 0.474 4.814 4.340 0.001 0.000 0.287 98 L C -0.099 176.203 176.870 -0.947 0.000 1.022 98 L CA 0.451 54.834 54.840 -0.762 0.000 0.814 98 L CB 1.386 42.754 42.059 -1.151 0.000 1.217 98 L HN 0.640 nan 8.230 nan 0.000 0.420 99 S N 4.959 120.138 115.700 -0.869 0.000 2.595 99 S HA 0.721 5.191 4.470 0.001 0.000 0.281 99 S C -0.725 173.796 174.600 -0.131 0.000 1.117 99 S CA -0.863 57.004 58.200 -0.556 0.000 0.873 99 S CB 1.139 63.892 63.200 -0.745 0.000 1.108 99 S HN 0.563 nan 8.310 nan 0.000 0.477 100 M N 3.079 122.895 119.600 0.359 0.000 2.185 100 M HA 0.435 4.916 4.480 0.001 0.000 0.357 100 M C 0.498 177.179 176.300 0.636 0.000 1.260 100 M CA -0.357 55.209 55.300 0.444 0.000 1.124 100 M CB 0.494 33.249 32.600 0.258 0.000 1.600 100 M HN 0.800 nan 8.290 nan 0.000 0.467 101 A N 4.789 127.952 122.820 0.572 0.000 2.287 101 A HA 0.710 5.030 4.320 0.001 0.000 0.273 101 A C 0.142 177.959 177.584 0.387 0.000 1.091 101 A CA -0.456 51.893 52.037 0.519 0.000 0.817 101 A CB 0.583 19.771 19.000 0.312 0.000 1.069 101 A HN 1.032 nan 8.150 nan 0.000 0.492 102 N N -2.005 116.903 118.700 0.346 0.000 3.179 102 N HA 0.488 5.228 4.740 0.001 0.000 0.250 102 N C -0.819 174.770 175.510 0.131 0.000 1.507 102 N CA -0.221 52.934 53.050 0.175 0.000 0.883 102 N CB 1.364 39.910 38.487 0.099 0.000 1.435 102 N HN 0.715 nan 8.380 nan 0.000 0.532 103 A N -0.245 122.613 122.820 0.063 0.000 2.793 103 A HA 0.709 5.030 4.320 0.001 0.000 0.301 103 A C 0.716 178.315 177.584 0.025 0.000 1.172 103 A CA 0.274 52.340 52.037 0.047 0.000 0.973 103 A CB -0.875 18.143 19.000 0.030 0.000 1.164 103 A HN 1.454 nan 8.150 nan 0.000 0.542 104 G N -0.221 108.586 108.800 0.012 0.000 2.384 104 G HA2 0.104 4.064 3.960 0.001 0.000 0.668 104 G HA3 0.104 4.064 3.960 0.001 0.000 0.668 104 G C -3.406 171.488 174.900 -0.009 0.000 1.280 104 G CA -0.853 44.244 45.100 -0.004 0.000 0.992 104 G HN 0.109 nan 8.290 nan 0.000 0.512 105 P HA 0.203 nan 4.420 nan 0.000 0.264 105 P C 0.104 177.410 177.300 0.010 0.000 1.193 105 P CA 0.532 63.649 63.100 0.029 0.000 0.763 105 P CB 0.157 31.880 31.700 0.038 0.000 0.810 106 N N 0.581 119.279 118.700 -0.003 0.000 2.725 106 N HA -0.140 4.601 4.740 0.001 0.000 0.251 106 N C -0.236 175.238 175.510 -0.060 0.000 1.031 106 N CA 1.532 54.555 53.050 -0.045 0.000 0.720 106 N CB -1.878 36.601 38.487 -0.013 0.000 0.930 106 N HN 0.577 nan 8.380 nan 0.000 0.543 107 T N -3.774 110.731 114.554 -0.081 0.000 3.487 107 T HA 0.164 4.514 4.350 0.001 0.000 0.287 107 T C 0.038 174.675 174.700 -0.105 0.000 1.004 107 T CA -0.666 61.397 62.100 -0.063 0.000 0.977 107 T CB 0.336 69.194 68.868 -0.018 0.000 1.180 107 T HN 0.040 nan 8.240 nan 0.000 0.490 108 N N 1.213 119.742 118.700 -0.284 0.000 2.497 108 N HA 0.433 5.174 4.740 0.001 0.000 0.268 108 N C 0.747 176.126 175.510 -0.219 0.000 1.171 108 N CA 0.326 53.133 53.050 -0.406 0.000 0.948 108 N CB 1.806 39.654 38.487 -1.064 0.000 1.069 108 N HN 0.589 nan 8.380 nan 0.000 0.460 109 G N 0.449 109.272 108.800 0.038 0.000 2.665 109 G HA2 0.049 4.009 3.960 0.001 0.000 0.204 109 G HA3 0.049 4.009 3.960 0.001 0.000 0.204 109 G C 0.632 175.714 174.900 0.304 0.000 1.883 109 G CA 0.092 45.300 45.100 0.181 0.000 0.734 109 G HN 0.540 nan 8.290 nan 0.000 0.811 110 S N -0.968 114.875 115.700 0.239 0.000 2.628 110 S HA 0.278 4.749 4.470 0.001 0.000 0.246 110 S C 0.599 175.530 174.600 0.552 0.000 1.062 110 S CA -0.154 58.297 58.200 0.419 0.000 1.028 110 S CB 0.211 63.608 63.200 0.330 0.000 0.985 110 S HN 0.370 nan 8.310 nan 0.000 0.551 111 Q N 1.374 121.354 119.800 0.301 0.000 2.337 111 Q HA 0.504 4.845 4.340 0.001 0.000 0.270 111 Q C -0.796 175.415 176.000 0.352 0.000 1.002 111 Q CA 0.055 55.987 55.803 0.214 0.000 0.888 111 Q CB 0.490 29.289 28.738 0.102 0.000 1.222 111 Q HN 0.659 nan 8.270 nan 0.000 0.400 112 F N 0.016 120.118 119.950 0.253 0.000 2.685 112 F HA 0.780 5.307 4.527 0.001 0.000 0.315 112 F C -1.375 174.592 175.800 0.277 0.000 1.126 112 F CA -1.729 56.435 58.000 0.272 0.000 0.950 112 F CB 1.082 40.250 39.000 0.280 0.000 1.360 112 F HN 0.395 nan 8.300 nan 0.000 0.469 113 F N -0.216 119.859 119.950 0.207 0.000 2.601 113 F HA 0.830 5.357 4.527 0.001 0.000 0.309 113 F C -1.762 174.139 175.800 0.169 0.000 1.089 113 F CA -1.953 56.092 58.000 0.075 0.000 0.940 113 F CB 1.513 40.438 39.000 -0.125 0.000 1.273 113 F HN 0.474 nan 8.300 nan 0.000 0.450 114 I N 2.918 123.677 120.570 0.315 0.000 2.354 114 I HA 0.318 4.488 4.170 0.001 0.000 0.286 114 I C -0.558 175.657 176.117 0.163 0.000 1.007 114 I CA -0.673 60.741 61.300 0.191 0.000 1.167 114 I CB 1.135 39.322 38.000 0.312 0.000 1.320 114 I HN 0.684 nan 8.210 nan 0.000 0.458 115 C N 3.769 123.142 119.300 0.122 0.000 2.662 115 C HA 0.196 4.657 4.460 0.001 0.000 0.420 115 C C 1.671 176.719 174.990 0.097 0.000 1.314 115 C CA -0.220 58.875 59.018 0.129 0.000 1.963 115 C CB 0.006 27.834 27.740 0.147 0.000 2.686 115 C HN 0.855 nan 8.230 nan 0.000 0.609 116 T N -1.409 113.206 114.554 0.102 0.000 3.252 116 T HA 0.597 4.948 4.350 0.001 0.000 0.286 116 T C -0.150 174.617 174.700 0.113 0.000 1.013 116 T CA 0.341 62.497 62.100 0.093 0.000 0.914 116 T CB -0.026 68.891 68.868 0.082 0.000 1.131 116 T HN 1.290 nan 8.240 nan 0.000 0.529 117 A N 0.784 123.683 122.820 0.131 0.000 2.490 117 A HA 0.632 4.953 4.320 0.001 0.000 0.292 117 A C -1.523 176.138 177.584 0.129 0.000 1.047 117 A CA -1.205 50.916 52.037 0.139 0.000 0.632 117 A CB 0.681 19.794 19.000 0.188 0.000 1.323 117 A HN 0.273 nan 8.150 nan 0.000 0.448 118 K N 0.852 121.322 120.400 0.117 0.000 2.297 118 K HA 0.467 4.787 4.320 0.001 0.000 0.286 118 K C -0.167 176.451 176.600 0.029 0.000 1.053 118 K CA 0.733 57.071 56.287 0.084 0.000 0.940 118 K CB 0.370 32.924 32.500 0.089 0.000 1.019 118 K HN 0.845 nan 8.250 nan 0.000 0.475 119 T N 1.256 115.722 114.554 -0.148 0.000 3.466 119 T HA 0.184 4.535 4.350 0.001 0.000 0.297 119 T C 0.724 174.980 174.700 -0.739 0.000 1.640 119 T CA -0.787 60.837 62.100 -0.794 0.000 1.631 119 T CB 0.634 69.016 68.868 -0.809 0.000 0.928 119 T HN 0.690 nan 8.240 nan 0.000 0.688 120 K N 0.738 120.992 120.400 -0.244 0.000 2.152 120 K HA -0.134 4.187 4.320 0.001 0.000 0.206 120 K C 1.559 178.132 176.600 -0.045 0.000 1.048 120 K CA 1.925 58.183 56.287 -0.049 0.000 0.933 120 K CB -0.187 32.371 32.500 0.097 0.000 0.721 120 K HN 0.874 nan 8.250 nan 0.000 0.447 121 W N 0.269 121.569 121.300 -0.001 0.000 2.538 121 W HA -0.059 4.602 4.660 0.001 0.000 0.254 121 W C 0.777 177.281 176.519 -0.025 0.000 1.249 121 W CA 0.228 57.561 57.345 -0.019 0.000 1.253 121 W CB -0.433 29.004 29.460 -0.039 0.000 1.130 121 W HN -0.096 nan 8.180 nan 0.000 0.618 122 L N 0.965 121.877 121.223 -0.518 0.000 2.558 122 L HA 0.085 4.426 4.340 0.001 0.000 0.225 122 L C 0.384 177.179 176.870 -0.125 0.000 1.128 122 L CA -0.013 54.607 54.840 -0.367 0.000 0.868 122 L CB -0.821 40.744 42.059 -0.823 0.000 1.006 122 L HN -0.219 nan 8.230 nan 0.000 0.454 123 D N 1.269 121.653 120.400 -0.025 0.000 2.493 123 D HA 0.204 4.845 4.640 0.001 0.000 0.240 123 D C 1.303 177.575 176.300 -0.046 0.000 1.142 123 D CA 1.343 55.431 54.000 0.147 0.000 0.872 123 D CB 1.117 41.993 40.800 0.126 0.000 1.173 123 D HN 0.271 nan 8.370 nan 0.000 0.467 124 G N 2.326 111.007 108.800 -0.199 0.000 2.179 124 G HA2 -0.374 3.586 3.960 0.001 0.000 0.260 124 G HA3 -0.374 3.586 3.960 0.001 0.000 0.260 124 G C 1.075 175.292 174.900 -1.138 0.000 0.977 124 G CA 0.644 45.236 45.100 -0.847 0.000 0.641 124 G HN 0.533 nan 8.290 nan 0.000 0.533 125 K N -0.928 119.201 120.400 -0.450 0.000 2.367 125 K HA 0.194 4.515 4.320 0.001 0.000 0.198 125 K C 0.362 176.868 176.600 -0.156 0.000 1.132 125 K CA 0.101 56.212 56.287 -0.293 0.000 0.941 125 K CB 0.482 32.894 32.500 -0.146 0.000 1.052 125 K HN 0.485 nan 8.250 nan 0.000 0.507 126 H N 0.659 119.939 119.070 0.350 0.000 2.489 126 H HA 0.240 4.797 4.556 0.001 0.000 0.343 126 H C -0.829 174.855 175.328 0.593 0.000 1.086 126 H CA -0.729 55.630 56.048 0.517 0.000 1.198 126 H CB 2.154 32.287 29.762 0.619 0.000 1.490 126 H HN -0.222 nan 8.280 nan 0.000 0.504 127 V N 4.481 124.706 119.914 0.519 0.000 2.439 127 V HA 0.003 4.124 4.120 0.001 0.000 0.271 127 V C 0.561 176.824 176.094 0.281 0.000 1.040 127 V CA -0.379 62.106 62.300 0.308 0.000 1.002 127 V CB 0.678 32.548 31.823 0.078 0.000 1.000 127 V HN 0.413 nan 8.190 nan 0.000 0.477 128 V N 7.210 127.205 119.914 0.136 0.000 2.530 128 V HA 0.251 4.372 4.120 0.001 0.000 0.282 128 V C 0.504 176.688 176.094 0.149 0.000 1.048 128 V CA 0.089 62.373 62.300 -0.027 0.000 0.997 128 V CB 0.766 32.452 31.823 -0.229 0.000 0.987 128 V HN 0.928 nan 8.190 nan 0.000 0.477 129 F N 1.796 121.700 119.950 -0.077 0.000 2.856 129 F HA 0.817 5.345 4.527 0.001 0.000 0.338 129 F C 0.477 176.159 175.800 -0.197 0.000 1.100 129 F CA -0.171 57.807 58.000 -0.036 0.000 1.150 129 F CB 0.110 39.060 39.000 -0.084 0.000 1.101 129 F HN 0.569 nan 8.300 nan 0.000 0.548 130 G N 0.324 108.675 108.800 -0.749 0.000 2.488 130 G HA2 0.733 4.694 3.960 0.001 0.000 0.301 130 G HA3 0.733 4.694 3.960 0.001 0.000 0.301 130 G C -2.146 172.389 174.900 -0.609 0.000 1.339 130 G CA -0.401 44.054 45.100 -1.075 0.000 0.803 130 G HN 0.711 nan 8.290 nan 0.000 0.482 131 A N -1.046 121.471 122.820 -0.505 0.000 2.589 131 A HA 0.712 5.033 4.320 0.001 0.000 0.296 131 A C -0.649 176.910 177.584 -0.043 0.000 1.062 131 A CA -0.462 51.495 52.037 -0.132 0.000 0.686 131 A CB 1.411 20.469 19.000 0.097 0.000 1.282 131 A HN 1.642 nan 8.150 nan 0.000 0.404 132 V N 2.705 122.630 119.914 0.018 0.000 2.599 132 V HA 0.036 4.156 4.120 0.001 0.000 0.300 132 V C 1.457 177.480 176.094 -0.118 0.000 1.034 132 V CA 1.209 63.447 62.300 -0.104 0.000 1.115 132 V CB 0.957 32.713 31.823 -0.110 0.000 0.934 132 V HN 1.075 nan 8.190 nan 0.000 0.485 133 K N 3.016 123.307 120.400 -0.182 0.000 2.225 133 K HA 0.175 4.496 4.320 0.001 0.000 0.204 133 K C 0.319 176.852 176.600 -0.112 0.000 1.047 133 K CA 0.416 56.637 56.287 -0.111 0.000 0.970 133 K CB 0.499 32.940 32.500 -0.099 0.000 0.939 133 K HN 0.702 nan 8.250 nan 0.000 0.472 134 E N -0.874 119.228 120.200 -0.162 0.000 2.317 134 E HA 0.301 4.652 4.350 0.001 0.000 0.270 134 E C -0.514 175.989 176.600 -0.160 0.000 0.885 134 E CA -0.196 56.129 56.400 -0.127 0.000 0.760 134 E CB 1.885 31.526 29.700 -0.098 0.000 1.227 134 E HN 0.449 nan 8.360 nan 0.000 0.434 135 G N 1.750 110.486 108.800 -0.107 0.000 2.130 135 G HA2 -0.294 3.666 3.960 0.001 0.000 0.216 135 G HA3 -0.294 3.666 3.960 0.001 0.000 0.216 135 G C 0.721 175.570 174.900 -0.086 0.000 0.999 135 G CA 0.458 45.502 45.100 -0.095 0.000 0.686 135 G HN 0.442 nan 8.290 nan 0.000 0.515 136 M N 0.718 120.274 119.600 -0.074 0.000 2.279 136 M HA 0.093 4.573 4.480 0.001 0.000 0.264 136 M C 2.036 178.322 176.300 -0.024 0.000 1.062 136 M CA 2.061 57.333 55.300 -0.046 0.000 1.099 136 M CB -0.449 32.132 32.600 -0.032 0.000 1.394 136 M HN 0.280 nan 8.290 nan 0.000 0.426 137 N N 0.179 118.866 118.700 -0.022 0.000 2.244 137 N HA -0.079 4.662 4.740 0.001 0.000 0.183 137 N C 1.538 177.046 175.510 -0.003 0.000 1.016 137 N CA 1.260 54.304 53.050 -0.010 0.000 0.866 137 N CB -0.298 38.183 38.487 -0.009 0.000 0.980 137 N HN 0.368 nan 8.380 nan 0.000 0.430 138 I N 0.621 121.188 120.570 -0.006 0.000 2.353 138 I HA -0.116 4.055 4.170 0.001 0.000 0.248 138 I C 2.182 178.302 176.117 0.005 0.000 1.119 138 I CA 0.619 61.925 61.300 0.010 0.000 1.417 138 I CB -1.128 36.878 38.000 0.010 0.000 1.078 138 I HN -0.120 nan 8.210 nan 0.000 0.421 139 V N 1.021 120.929 119.914 -0.010 0.000 2.343 139 V HA -0.236 3.884 4.120 0.001 0.000 0.247 139 V C 2.436 178.527 176.094 -0.006 0.000 1.051 139 V CA 1.609 63.902 62.300 -0.012 0.000 1.036 139 V CB -0.711 31.118 31.823 0.010 0.000 0.654 139 V HN 0.414 nan 8.190 nan 0.000 0.451 140 E N 0.358 120.557 120.200 -0.000 0.000 2.110 140 E HA -0.175 4.176 4.350 0.001 0.000 0.193 140 E C 2.344 178.935 176.600 -0.015 0.000 0.988 140 E CA 1.228 57.626 56.400 -0.002 0.000 0.804 140 E CB -0.328 29.371 29.700 -0.002 0.000 0.745 140 E HN 0.600 nan 8.360 nan 0.000 0.458 141 A N 1.053 123.872 122.820 -0.002 0.000 1.933 141 A HA -0.195 4.125 4.320 0.001 0.000 0.218 141 A C 2.125 179.726 177.584 0.029 0.000 1.175 141 A CA 1.333 53.371 52.037 0.002 0.000 0.628 141 A CB -0.465 18.570 19.000 0.057 0.000 0.814 141 A HN 0.155 nan 8.150 nan 0.000 0.444 142 M N -0.734 118.910 119.600 0.073 0.000 2.213 142 M HA -0.178 4.302 4.480 0.001 0.000 0.263 142 M C 1.855 178.207 176.300 0.087 0.000 1.062 142 M CA 1.504 56.888 55.300 0.140 0.000 1.105 142 M CB -0.396 32.188 32.600 -0.026 0.000 1.385 142 M HN 0.480 nan 8.290 nan 0.000 0.417 143 E N 0.204 120.402 120.200 -0.003 0.000 2.204 143 E HA -0.229 4.122 4.350 0.001 0.000 0.195 143 E C 1.835 178.379 176.600 -0.094 0.000 0.990 143 E CA 1.088 57.477 56.400 -0.019 0.000 0.821 143 E CB -0.183 29.509 29.700 -0.013 0.000 0.750 143 E HN 0.445 nan 8.360 nan 0.000 0.477 144 R N 0.537 120.885 120.500 -0.254 0.000 2.241 144 R HA -0.120 4.221 4.340 0.001 0.000 0.224 144 R C 0.931 176.893 176.300 -0.563 0.000 1.101 144 R CA 1.307 57.133 56.100 -0.458 0.000 0.995 144 R CB -0.470 29.438 30.300 -0.654 0.000 0.870 144 R HN 0.072 nan 8.270 nan 0.000 0.463 145 F N -0.228 119.729 119.950 0.010 0.000 2.664 145 F HA 0.506 5.034 4.527 0.001 0.000 0.303 145 F C 1.361 177.175 175.800 0.024 0.000 1.092 145 F CA -0.169 57.842 58.000 0.017 0.000 1.305 145 F CB 0.290 39.300 39.000 0.017 0.000 1.054 145 F HN 0.181 nan 8.300 nan 0.000 0.565 146 G N -0.245 108.622 108.800 0.111 0.000 2.702 146 G HA2 0.609 4.570 3.960 0.001 0.000 0.254 146 G HA3 0.609 4.570 3.960 0.001 0.000 0.254 146 G C -0.617 174.322 174.900 0.064 0.000 1.380 146 G CA -0.114 45.041 45.100 0.092 0.000 1.042 146 G HN 0.188 nan 8.290 nan 0.000 0.557 147 S N -2.575 113.162 115.700 0.061 0.000 2.615 147 S HA 0.365 4.835 4.470 0.001 0.000 0.269 147 S C 0.856 175.488 174.600 0.054 0.000 1.161 147 S CA -0.454 57.776 58.200 0.050 0.000 0.817 147 S CB 1.789 65.019 63.200 0.050 0.000 1.131 147 S HN 0.686 nan 8.310 nan 0.000 0.467 148 R N 1.538 122.064 120.500 0.042 0.000 2.133 148 R HA -0.196 4.145 4.340 0.001 0.000 0.247 148 R C 1.486 177.816 176.300 0.050 0.000 1.151 148 R CA 2.384 58.508 56.100 0.041 0.000 0.971 148 R CB -0.794 29.519 30.300 0.021 0.000 0.866 148 R HN 0.901 nan 8.270 nan 0.000 0.447 149 N N -2.063 116.665 118.700 0.046 0.000 2.336 149 N HA 0.066 4.807 4.740 0.001 0.000 0.189 149 N C 0.910 176.457 175.510 0.061 0.000 1.113 149 N CA 0.449 53.529 53.050 0.050 0.000 0.858 149 N CB 0.850 39.360 38.487 0.039 0.000 0.970 149 N HN 0.301 nan 8.380 nan 0.000 0.471 150 G N 0.851 109.690 108.800 0.065 0.000 2.234 150 G HA2 -0.320 3.641 3.960 0.001 0.000 0.235 150 G HA3 -0.320 3.641 3.960 0.001 0.000 0.235 150 G C 0.095 175.029 174.900 0.057 0.000 0.997 150 G CA 0.066 45.200 45.100 0.056 0.000 0.623 150 G HN 0.433 nan 8.290 nan 0.000 0.514 151 K N 2.675 123.114 120.400 0.065 0.000 2.451 151 K HA 0.470 4.790 4.320 0.001 0.000 0.280 151 K C 1.032 177.681 176.600 0.083 0.000 1.020 151 K CA 0.803 57.135 56.287 0.074 0.000 1.008 151 K CB 0.298 32.837 32.500 0.065 0.000 0.917 151 K HN 0.510 nan 8.250 nan 0.000 0.478 152 T N 0.482 115.094 114.554 0.096 0.000 2.882 152 T HA 0.210 4.560 4.350 0.001 0.000 0.287 152 T C 1.023 175.790 174.700 0.111 0.000 0.992 152 T CA -0.259 61.912 62.100 0.117 0.000 1.076 152 T CB 1.429 70.374 68.868 0.128 0.000 0.961 152 T HN 0.496 nan 8.240 nan 0.000 0.490 153 S N 0.796 116.581 115.700 0.143 0.000 2.496 153 S HA 0.221 4.691 4.470 0.001 0.000 0.224 153 S C 0.315 174.980 174.600 0.108 0.000 0.996 153 S CA -0.104 58.174 58.200 0.130 0.000 0.927 153 S CB -0.280 63.017 63.200 0.161 0.000 0.774 153 S HN 0.644 nan 8.310 nan 0.000 0.524 154 K N 0.576 121.027 120.400 0.086 0.000 2.509 154 K HA 0.585 4.906 4.320 0.001 0.000 0.266 154 K C -1.638 174.938 176.600 -0.040 0.000 0.987 154 K CA -0.652 55.617 56.287 -0.031 0.000 0.868 154 K CB 1.067 33.435 32.500 -0.219 0.000 1.421 154 K HN -0.163 nan 8.250 nan 0.000 0.444 155 K N 1.585 121.952 120.400 -0.055 0.000 2.338 155 K HA 0.297 4.618 4.320 0.001 0.000 0.290 155 K C -0.456 176.126 176.600 -0.030 0.000 1.069 155 K CA -0.008 56.271 56.287 -0.014 0.000 0.941 155 K CB 0.159 32.654 32.500 -0.009 0.000 1.023 155 K HN 0.353 nan 8.250 nan 0.000 0.477 156 I N 3.927 124.521 120.570 0.039 0.000 2.307 156 I HA 0.193 4.364 4.170 0.001 0.000 0.289 156 I C 0.501 176.731 176.117 0.188 0.000 1.021 156 I CA -0.430 60.913 61.300 0.072 0.000 1.224 156 I CB 0.333 38.396 38.000 0.105 0.000 1.376 156 I HN 0.621 nan 8.210 nan 0.000 0.470 157 T N 3.742 118.384 114.554 0.147 0.000 2.926 157 T HA 0.711 5.061 4.350 0.001 0.000 0.289 157 T C -0.058 174.746 174.700 0.173 0.000 1.054 157 T CA -0.740 61.459 62.100 0.166 0.000 1.015 157 T CB 2.256 71.180 68.868 0.094 0.000 1.167 157 T HN 0.286 nan 8.240 nan 0.000 0.526 158 I N 2.135 122.774 120.570 0.114 0.000 2.317 158 I HA 0.329 4.500 4.170 0.001 0.000 0.286 158 I C 1.645 177.791 176.117 0.048 0.000 1.119 158 I CA -0.880 60.447 61.300 0.044 0.000 1.228 158 I CB 0.551 38.442 38.000 -0.183 0.000 1.476 158 I HN 0.965 nan 8.210 nan 0.000 0.514 159 A N 3.806 126.677 122.820 0.085 0.000 2.024 159 A HA -0.156 4.165 4.320 0.001 0.000 0.220 159 A C 0.670 178.304 177.584 0.084 0.000 1.164 159 A CA 1.575 53.659 52.037 0.077 0.000 0.643 159 A CB -0.198 18.852 19.000 0.083 0.000 0.806 159 A HN 0.685 nan 8.150 nan 0.000 0.451 160 D N -3.710 116.758 120.400 0.113 0.000 2.685 160 D HA 0.476 5.117 4.640 0.001 0.000 0.236 160 D C -1.051 175.301 176.300 0.086 0.000 1.233 160 D CA 0.211 54.287 54.000 0.126 0.000 0.760 160 D CB 1.372 42.303 40.800 0.218 0.000 1.410 160 D HN 0.534 nan 8.370 nan 0.000 0.439 161 C N 0.709 119.937 119.300 -0.120 0.000 3.321 161 C HA 1.134 5.595 4.460 0.001 0.000 0.329 161 C C 0.191 174.741 174.990 -0.733 0.000 1.394 161 C CA 0.084 58.757 59.018 -0.574 0.000 1.291 161 C CB 1.103 28.774 27.740 -0.114 0.000 1.606 161 C HN 0.976 nan 8.230 nan 0.000 0.463 162 G N -0.036 108.144 108.800 -1.033 0.000 2.323 162 G HA2 0.479 4.440 3.960 0.001 0.000 0.291 162 G HA3 0.479 4.440 3.960 0.001 0.000 0.291 162 G C -2.414 172.396 174.900 -0.150 0.000 1.278 162 G CA -0.466 44.407 45.100 -0.377 0.000 0.860 162 G HN 1.050 nan 8.290 nan 0.000 0.504 163 Q N -0.247 119.613 119.800 0.099 0.000 2.282 163 Q HA 0.726 5.066 4.340 0.001 0.000 0.260 163 Q C -0.554 175.588 176.000 0.238 0.000 0.964 163 Q CA -0.615 55.276 55.803 0.145 0.000 0.880 163 Q CB 1.542 30.320 28.738 0.068 0.000 1.286 163 Q HN 0.481 nan 8.270 nan 0.000 0.445 164 L N 2.140 123.493 121.223 0.217 0.000 2.335 164 L HA 0.504 4.844 4.340 0.001 0.000 0.268 164 L C 0.050 176.967 176.870 0.079 0.000 1.016 164 L CA -0.753 54.175 54.840 0.148 0.000 0.805 164 L CB 1.227 43.365 42.059 0.131 0.000 1.311 164 L HN 0.879 nan 8.230 nan 0.000 0.456 165 E N 0.000 120.226 120.200 0.044 0.000 2.725 165 E HA 0.000 4.351 4.350 0.001 0.000 0.291 165 E CA 0.000 56.417 56.400 0.028 0.000 0.976 165 E CB 0.000 29.716 29.700 0.026 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440