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 1lif_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVECVMK 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 0.000 175.158 174.990 0.280 0.000 1.270 1 C CA 0.000 59.184 59.018 0.277 0.000 1.963 1 C CB 0.000 27.869 27.740 0.215 0.000 2.134 2 D N 2.465 122.958 120.400 0.156 0.000 2.182 2 D HA 0.001 4.641 4.640 -0.001 0.000 0.201 2 D C 2.138 178.496 176.300 0.096 0.000 0.986 2 D CA 1.801 55.865 54.000 0.108 0.000 0.847 2 D CB 0.135 40.971 40.800 0.059 0.000 0.942 2 D HN 0.734 nan 8.370 nan 0.000 0.467 3 A N -0.535 122.303 122.820 0.030 0.000 2.172 3 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 3 A C 1.325 178.814 177.584 -0.157 0.000 1.154 3 A CA 0.750 52.719 52.037 -0.114 0.000 0.701 3 A CB -0.575 18.251 19.000 -0.290 0.000 0.789 3 A HN 0.202 nan 8.150 nan 0.000 0.465 4 F N -0.980 119.052 119.950 0.136 0.000 2.714 4 F HA 0.163 4.690 4.527 -0.000 0.000 0.294 4 F C 0.889 176.883 175.800 0.324 0.000 1.120 4 F CA -0.118 57.981 58.000 0.165 0.000 1.398 4 F CB 0.057 39.075 39.000 0.029 0.000 1.120 4 F HN -0.172 nan 8.300 nan 0.000 0.589 5 V N 1.051 121.181 119.914 0.360 0.000 2.585 5 V HA 0.471 4.591 4.120 -0.001 0.000 0.296 5 V C 0.650 176.872 176.094 0.213 0.000 1.035 5 V CA 0.710 63.161 62.300 0.252 0.000 1.084 5 V CB 0.074 31.975 31.823 0.130 0.000 0.953 5 V HN 0.472 nan 8.190 nan 0.000 0.483 6 G N 4.073 112.966 108.800 0.156 0.000 2.362 6 G HA2 0.229 4.189 3.960 -0.001 0.000 0.288 6 G HA3 0.229 4.189 3.960 -0.001 0.000 0.288 6 G C -0.794 174.053 174.900 -0.090 0.000 1.305 6 G CA -0.476 44.572 45.100 -0.087 0.000 0.910 6 G HN 0.610 nan 8.290 nan 0.000 0.518 7 T N 0.526 114.907 114.554 -0.288 0.000 2.797 7 T HA 0.641 4.990 4.350 -0.001 0.000 0.279 7 T C -1.198 173.317 174.700 -0.309 0.000 0.991 7 T CA 0.090 62.107 62.100 -0.138 0.000 0.979 7 T CB 0.990 69.809 68.868 -0.081 0.000 0.943 7 T HN 0.474 nan 8.240 nan 0.000 0.444 8 W N 2.722 124.056 121.300 0.055 0.000 2.819 8 W HA 0.570 5.230 4.660 -0.000 0.000 0.337 8 W C -0.209 176.460 176.519 0.249 0.000 1.077 8 W CA -1.036 56.386 57.345 0.128 0.000 1.226 8 W CB 1.384 30.886 29.460 0.071 0.000 1.419 8 W HN 0.492 nan 8.180 nan 0.000 0.502 9 K N 1.927 122.601 120.400 0.457 0.000 2.316 9 K HA 0.744 5.063 4.320 -0.001 0.000 0.251 9 K C -1.160 175.504 176.600 0.107 0.000 0.934 9 K CA -1.168 55.288 56.287 0.281 0.000 0.802 9 K CB 2.318 34.889 32.500 0.117 0.000 1.171 9 K HN 0.462 nan 8.250 nan 0.000 0.426 10 L N 3.134 124.240 121.223 -0.195 0.000 2.455 10 L HA 0.019 4.359 4.340 -0.001 0.000 0.272 10 L C 0.241 176.931 176.870 -0.300 0.000 1.174 10 L CA 0.455 54.903 54.840 -0.653 0.000 0.869 10 L CB 1.190 42.904 42.059 -0.575 0.000 1.130 10 L HN 0.754 nan 8.230 nan 0.000 0.474 11 V N 2.532 122.278 119.914 -0.279 0.000 3.013 11 V HA 0.280 4.400 4.120 -0.001 0.000 0.238 11 V C 0.484 176.503 176.094 -0.124 0.000 1.161 11 V CA 1.012 63.233 62.300 -0.132 0.000 1.170 11 V CB 0.517 32.302 31.823 -0.063 0.000 0.917 11 V HN 0.934 nan 8.190 nan 0.000 0.478 12 S N -1.306 114.301 115.700 -0.155 0.000 2.570 12 S HA 0.708 5.178 4.470 -0.001 0.000 0.270 12 S C -0.811 173.711 174.600 -0.130 0.000 1.149 12 S CA -0.416 57.720 58.200 -0.106 0.000 0.837 12 S CB 2.272 65.436 63.200 -0.060 0.000 1.124 12 S HN 0.152 nan 8.310 nan 0.000 0.465 13 S N 0.088 115.738 115.700 -0.082 0.000 2.548 13 S HA 0.627 5.097 4.470 -0.001 0.000 0.276 13 S C -1.687 172.914 174.600 0.002 0.000 1.129 13 S CA -0.435 57.724 58.200 -0.069 0.000 0.931 13 S CB 1.572 64.722 63.200 -0.084 0.000 1.068 13 S HN 0.868 nan 8.310 nan 0.000 0.480 14 E N 2.851 123.067 120.200 0.027 0.000 2.256 14 E HA 0.404 4.754 4.350 -0.001 0.000 0.268 14 E C -0.500 176.160 176.600 0.101 0.000 0.877 14 E CA -0.528 55.904 56.400 0.053 0.000 0.757 14 E CB 0.571 30.289 29.700 0.029 0.000 1.183 14 E HN 0.747 nan 8.360 nan 0.000 0.418 15 N N 2.867 121.634 118.700 0.113 0.000 2.708 15 N HA -0.249 4.490 4.740 -0.001 0.000 0.251 15 N C 0.217 175.854 175.510 0.212 0.000 1.123 15 N CA 1.005 54.135 53.050 0.133 0.000 0.739 15 N CB -1.425 37.128 38.487 0.111 0.000 1.113 15 N HN 0.530 nan 8.380 nan 0.000 0.561 16 F N 1.266 121.254 119.950 0.063 0.000 2.259 16 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 16 F C 2.103 177.977 175.800 0.125 0.000 1.088 16 F CA 1.615 59.676 58.000 0.102 0.000 1.358 16 F CB -0.179 38.857 39.000 0.059 0.000 1.040 16 F HN 0.100 nan 8.300 nan 0.000 0.505 17 D N -0.379 120.030 120.400 0.015 0.000 2.144 17 D HA -0.182 4.457 4.640 -0.001 0.000 0.200 17 D C 1.792 178.048 176.300 -0.073 0.000 0.978 17 D CA 1.534 55.477 54.000 -0.094 0.000 0.833 17 D CB -0.093 40.694 40.800 -0.023 0.000 0.961 17 D HN 0.189 nan 8.370 nan 0.000 0.470 18 D N -0.702 119.703 120.400 0.008 0.000 2.144 18 D HA -0.188 4.452 4.640 -0.001 0.000 0.199 18 D C 1.651 177.960 176.300 0.014 0.000 0.984 18 D CA 0.681 54.692 54.000 0.018 0.000 0.834 18 D CB -0.344 40.489 40.800 0.055 0.000 0.955 18 D HN 0.385 nan 8.370 nan 0.000 0.465 19 Y N 1.248 121.506 120.300 -0.070 0.000 2.145 19 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 19 Y C 2.393 178.210 175.900 -0.139 0.000 1.145 19 Y CA 1.436 59.496 58.100 -0.065 0.000 1.148 19 Y CB -0.321 38.135 38.460 -0.006 0.000 0.981 19 Y HN -0.168 nan 8.280 nan 0.000 0.507 20 M N 0.040 119.423 119.600 -0.362 0.000 2.159 20 M HA -0.238 4.242 4.480 -0.001 0.000 0.263 20 M C 2.063 178.196 176.300 -0.279 0.000 1.063 20 M CA 1.823 56.870 55.300 -0.422 0.000 1.110 20 M CB -0.289 32.050 32.600 -0.434 0.000 1.374 20 M HN 0.204 nan 8.290 nan 0.000 0.411 21 K N -0.049 120.240 120.400 -0.186 0.000 2.026 21 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 21 K C 1.924 178.457 176.600 -0.111 0.000 1.048 21 K CA 1.371 57.593 56.287 -0.107 0.000 0.929 21 K CB -0.166 32.301 32.500 -0.055 0.000 0.713 21 K HN 0.102 nan 8.250 nan 0.000 0.439 22 E N 0.723 120.840 120.200 -0.139 0.000 2.110 22 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 22 E C 1.707 178.232 176.600 -0.126 0.000 0.988 22 E CA 0.720 57.051 56.400 -0.116 0.000 0.804 22 E CB 0.017 29.654 29.700 -0.105 0.000 0.745 22 E HN -0.011 nan 8.360 nan 0.000 0.458 23 V N -0.887 118.883 119.914 -0.241 0.000 2.970 23 V HA -0.002 4.118 4.120 -0.001 0.000 0.260 23 V C 1.493 177.579 176.094 -0.013 0.000 1.100 23 V CA 1.212 63.432 62.300 -0.133 0.000 1.122 23 V CB -0.361 31.231 31.823 -0.385 0.000 0.721 23 V HN 0.543 nan 8.190 nan 0.000 0.483 24 G N -0.213 108.551 108.800 -0.060 0.000 2.131 24 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.201 24 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.201 24 G C 0.042 174.917 174.900 -0.041 0.000 1.000 24 G CA -0.028 45.061 45.100 -0.018 0.000 0.680 24 G HN 0.362 nan 8.290 nan 0.000 0.514 25 V N 0.932 120.792 119.914 -0.090 0.000 2.614 25 V HA 0.591 4.710 4.120 -0.001 0.000 0.291 25 V C 1.580 177.643 176.094 -0.052 0.000 1.049 25 V CA 0.289 62.536 62.300 -0.089 0.000 1.038 25 V CB 1.239 32.977 31.823 -0.142 0.000 0.980 25 V HN 0.737 nan 8.190 nan 0.000 0.481 26 G N 2.045 110.829 108.800 -0.027 0.000 2.569 26 G HA2 0.204 4.164 3.960 -0.001 0.000 0.249 26 G HA3 0.204 4.164 3.960 -0.001 0.000 0.249 26 G C 0.401 175.319 174.900 0.030 0.000 1.216 26 G CA -0.208 44.904 45.100 0.020 0.000 0.845 26 G HN 0.650 nan 8.290 nan 0.000 0.568 27 F N 2.126 122.046 119.950 -0.051 0.000 2.063 27 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 27 F C 2.685 178.452 175.800 -0.055 0.000 1.109 27 F CA 2.633 60.604 58.000 -0.049 0.000 1.212 27 F CB -0.344 38.633 39.000 -0.038 0.000 0.973 27 F HN 0.414 nan 8.300 nan 0.000 0.480 28 A N -0.951 121.853 122.820 -0.026 0.000 1.902 28 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 28 A C 2.182 179.648 177.584 -0.198 0.000 1.181 28 A CA 2.277 54.234 52.037 -0.133 0.000 0.623 28 A CB -1.417 17.574 19.000 -0.014 0.000 0.818 28 A HN 0.461 nan 8.150 nan 0.000 0.443 29 T N -0.353 114.119 114.554 -0.137 0.000 2.821 29 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 29 T C 2.007 176.604 174.700 -0.172 0.000 1.046 29 T CA 1.291 63.308 62.100 -0.138 0.000 1.139 29 T CB -0.218 68.597 68.868 -0.089 0.000 0.871 29 T HN 0.477 nan 8.240 nan 0.000 0.454 30 R N 0.860 121.239 120.500 -0.202 0.000 2.096 30 R HA -0.008 4.332 4.340 -0.001 0.000 0.235 30 R C 2.388 178.537 176.300 -0.251 0.000 1.127 30 R CA 0.842 56.811 56.100 -0.219 0.000 0.968 30 R CB -0.079 30.090 30.300 -0.220 0.000 0.861 30 R HN 0.192 nan 8.270 nan 0.000 0.440 31 K N 0.416 120.591 120.400 -0.375 0.000 2.103 31 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 31 K C 2.149 178.585 176.600 -0.274 0.000 1.052 31 K CA 0.841 56.914 56.287 -0.356 0.000 0.945 31 K CB -0.433 31.769 32.500 -0.497 0.000 0.722 31 K HN 0.047 nan 8.250 nan 0.000 0.443 32 V N 1.569 121.293 119.914 -0.318 0.000 2.358 32 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 32 V C 2.466 178.379 176.094 -0.301 0.000 1.047 32 V CA 1.894 63.911 62.300 -0.472 0.000 1.035 32 V CB -1.000 30.489 31.823 -0.556 0.000 0.658 32 V HN 0.232 nan 8.190 nan 0.000 0.452 33 A N 0.864 123.607 122.820 -0.129 0.000 1.940 33 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 33 A C 2.324 179.989 177.584 0.134 0.000 1.176 33 A CA 1.987 54.059 52.037 0.058 0.000 0.631 33 A CB -1.123 17.940 19.000 0.105 0.000 0.814 33 A HN 0.566 nan 8.150 nan 0.000 0.446 34 G N -1.586 107.252 108.800 0.063 0.000 2.650 34 G HA2 0.059 4.018 3.960 -0.001 0.000 0.214 34 G HA3 0.059 4.018 3.960 -0.001 0.000 0.214 34 G C 1.403 176.343 174.900 0.066 0.000 1.136 34 G CA 0.729 45.888 45.100 0.098 0.000 0.789 34 G HN 0.479 nan 8.290 nan 0.000 0.536 35 M N 0.488 120.114 119.600 0.043 0.000 2.476 35 M HA 0.296 4.775 4.480 -0.001 0.000 0.262 35 M C 1.509 177.939 176.300 0.216 0.000 1.111 35 M CA -0.069 55.291 55.300 0.099 0.000 1.127 35 M CB 0.450 33.094 32.600 0.073 0.000 1.376 35 M HN 0.158 nan 8.290 nan 0.000 0.465 36 A N 1.525 124.502 122.820 0.261 0.000 2.425 36 A HA 0.178 4.498 4.320 -0.001 0.000 0.249 36 A C 0.205 177.872 177.584 0.138 0.000 1.084 36 A CA -0.050 52.165 52.037 0.295 0.000 0.781 36 A CB 0.135 19.343 19.000 0.346 0.000 1.019 36 A HN 0.311 nan 8.150 nan 0.000 0.490 37 K N 4.036 124.490 120.400 0.090 0.000 2.533 37 K HA 0.287 4.607 4.320 -0.001 0.000 0.207 37 K C -2.476 174.156 176.600 0.053 0.000 1.052 37 K CA -1.637 54.668 56.287 0.031 0.000 1.030 37 K CB 0.560 33.066 32.500 0.010 0.000 1.522 37 K HN 0.602 nan 8.250 nan 0.000 0.543 38 P HA 0.015 nan 4.420 nan 0.000 0.270 38 P C -0.971 176.457 177.300 0.212 0.000 1.223 38 P CA -0.126 63.058 63.100 0.140 0.000 0.785 38 P CB 0.747 32.544 31.700 0.162 0.000 0.923 39 N N 0.781 119.589 118.700 0.180 0.000 2.399 39 N HA 0.381 5.120 4.740 -0.001 0.000 0.295 39 N C -0.545 175.072 175.510 0.179 0.000 1.048 39 N CA -0.598 52.577 53.050 0.208 0.000 0.886 39 N CB 1.367 39.927 38.487 0.122 0.000 1.185 39 N HN 0.413 nan 8.380 nan 0.000 0.487 40 M N 3.761 123.468 119.600 0.177 0.000 2.205 40 M HA 0.471 4.951 4.480 -0.001 0.000 0.344 40 M C -1.493 174.904 176.300 0.163 0.000 1.085 40 M CA -0.552 54.781 55.300 0.055 0.000 1.001 40 M CB 0.930 33.390 32.600 -0.233 0.000 1.626 40 M HN 0.442 nan 8.290 nan 0.000 0.442 41 I N 6.259 126.901 120.570 0.119 0.000 2.389 41 I HA 0.438 4.608 4.170 -0.001 0.000 0.288 41 I C -0.893 175.294 176.117 0.116 0.000 0.999 41 I CA -0.452 60.924 61.300 0.127 0.000 1.129 41 I CB 1.670 39.710 38.000 0.066 0.000 1.288 41 I HN 0.638 nan 8.210 nan 0.000 0.444 42 I N 5.548 126.219 120.570 0.168 0.000 2.474 42 I HA 0.511 4.681 4.170 -0.001 0.000 0.294 42 I C -0.176 175.996 176.117 0.092 0.000 1.005 42 I CA -0.229 61.146 61.300 0.125 0.000 1.113 42 I CB 2.073 40.185 38.000 0.187 0.000 1.289 42 I HN 0.647 nan 8.210 nan 0.000 0.436 43 S N 4.762 120.476 115.700 0.023 0.000 2.588 43 S HA 0.829 5.298 4.470 -0.001 0.000 0.275 43 S C -1.132 173.437 174.600 -0.052 0.000 1.130 43 S CA -0.743 57.456 58.200 -0.001 0.000 0.855 43 S CB 2.300 65.492 63.200 -0.014 0.000 1.116 43 S HN 0.261 nan 8.310 nan 0.000 0.472 44 V N 1.520 121.407 119.914 -0.046 0.000 2.709 44 V HA 0.635 4.754 4.120 -0.001 0.000 0.308 44 V C -0.754 175.300 176.094 -0.067 0.000 1.062 44 V CA -0.662 61.592 62.300 -0.078 0.000 0.901 44 V CB 1.677 33.474 31.823 -0.044 0.000 1.003 44 V HN 1.047 nan 8.190 nan 0.000 0.425 45 N N 2.792 121.439 118.700 -0.088 0.000 2.581 45 N HA 0.546 5.285 4.740 -0.001 0.000 0.279 45 N C 0.330 175.799 175.510 -0.070 0.000 1.124 45 N CA 0.504 53.514 53.050 -0.067 0.000 0.833 45 N CB 1.421 39.868 38.487 -0.067 0.000 1.338 45 N HN 1.091 nan 8.380 nan 0.000 0.533 46 G N 2.948 111.718 108.800 -0.052 0.000 2.536 46 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.280 46 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.280 46 G C 0.267 175.133 174.900 -0.057 0.000 1.152 46 G CA 0.505 45.578 45.100 -0.046 0.000 0.970 46 G HN 0.579 nan 8.290 nan 0.000 0.549 47 D N 0.825 121.187 120.400 -0.063 0.000 2.348 47 D HA 0.220 4.859 4.640 -0.001 0.000 0.211 47 D C 1.131 177.357 176.300 -0.123 0.000 0.998 47 D CA 0.438 54.396 54.000 -0.070 0.000 0.873 47 D CB 0.087 40.856 40.800 -0.051 0.000 0.925 47 D HN 0.326 nan 8.370 nan 0.000 0.524 48 L N 1.010 122.137 121.223 -0.158 0.000 2.282 48 L HA 0.342 4.681 4.340 -0.001 0.000 0.288 48 L C -0.339 176.324 176.870 -0.346 0.000 1.033 48 L CA -0.720 53.964 54.840 -0.261 0.000 0.807 48 L CB 2.252 44.181 42.059 -0.217 0.000 1.209 48 L HN -0.340 nan 8.230 nan 0.000 0.423 49 V N 2.107 121.648 119.914 -0.621 0.000 2.472 49 V HA 0.445 4.565 4.120 -0.001 0.000 0.290 49 V C 0.163 175.771 176.094 -0.810 0.000 1.037 49 V CA -0.397 61.493 62.300 -0.684 0.000 0.908 49 V CB 1.782 33.111 31.823 -0.822 0.000 0.985 49 V HN 0.736 nan 8.190 nan 0.000 0.454 50 T N 5.877 120.194 114.554 -0.395 0.000 2.807 50 T HA 0.671 5.020 4.350 -0.001 0.000 0.279 50 T C -0.441 174.218 174.700 -0.068 0.000 0.993 50 T CA -0.174 61.792 62.100 -0.224 0.000 0.970 50 T CB 1.039 69.829 68.868 -0.129 0.000 0.950 50 T HN 0.408 nan 8.240 nan 0.000 0.441 51 I N 3.051 123.654 120.570 0.054 0.000 2.410 51 I HA 0.485 4.654 4.170 -0.001 0.000 0.286 51 I C 0.053 176.211 176.117 0.069 0.000 1.009 51 I CA -0.787 60.564 61.300 0.084 0.000 1.111 51 I CB 1.702 39.785 38.000 0.138 0.000 1.262 51 I HN 0.307 nan 8.210 nan 0.000 0.443 52 R N 4.268 124.797 120.500 0.048 0.000 2.445 52 R HA 0.593 4.933 4.340 -0.001 0.000 0.308 52 R C -0.976 175.352 176.300 0.046 0.000 0.961 52 R CA -0.296 55.831 56.100 0.046 0.000 0.862 52 R CB 1.887 32.209 30.300 0.037 0.000 1.144 52 R HN 0.611 nan 8.270 nan 0.000 0.447 53 S N 2.789 118.519 115.700 0.051 0.000 2.478 53 S HA 0.333 4.802 4.470 -0.001 0.000 0.312 53 S C -1.220 173.420 174.600 0.067 0.000 1.094 53 S CA -0.694 57.542 58.200 0.061 0.000 1.081 53 S CB 1.108 64.347 63.200 0.063 0.000 1.007 53 S HN 0.673 nan 8.310 nan 0.000 0.475 54 E N 2.299 122.541 120.200 0.070 0.000 2.187 54 E HA 0.584 4.934 4.350 -0.001 0.000 0.268 54 E C -0.838 175.791 176.600 0.050 0.000 0.896 54 E CA -0.665 55.767 56.400 0.052 0.000 0.766 54 E CB 1.926 31.648 29.700 0.036 0.000 1.142 54 E HN 0.657 nan 8.360 nan 0.000 0.408 55 S N 0.079 115.798 115.700 0.032 0.000 2.638 55 S HA 0.262 4.732 4.470 -0.001 0.000 0.274 55 S C 1.011 175.543 174.600 -0.113 0.000 1.157 55 S CA -0.256 57.938 58.200 -0.010 0.000 0.826 55 S CB 1.192 64.444 63.200 0.087 0.000 1.139 55 S HN 0.522 nan 8.310 nan 0.000 0.474 56 T N -0.286 114.068 114.554 -0.334 0.000 2.720 56 T HA -0.089 4.261 4.350 -0.001 0.000 0.268 56 T C 1.342 175.808 174.700 -0.390 0.000 1.037 56 T CA 1.626 63.440 62.100 -0.478 0.000 1.144 56 T CB -0.928 67.445 68.868 -0.826 0.000 0.864 56 T HN 0.522 nan 8.240 nan 0.000 0.444 57 F N 1.684 121.647 119.950 0.022 0.000 2.149 57 F HA 0.465 4.991 4.527 -0.000 0.000 0.294 57 F C 1.170 176.983 175.800 0.021 0.000 1.095 57 F CA 0.125 58.137 58.000 0.020 0.000 1.276 57 F CB -0.268 38.744 39.000 0.020 0.000 1.023 57 F HN 0.141 nan 8.300 nan 0.000 0.480 58 K N -0.152 120.366 120.400 0.197 0.000 2.543 58 K HA 0.331 4.651 4.320 -0.001 0.000 0.255 58 K C -1.661 174.994 176.600 0.092 0.000 0.934 58 K CA -0.522 55.842 56.287 0.128 0.000 0.810 58 K CB 1.045 33.624 32.500 0.132 0.000 1.315 58 K HN -0.225 nan 8.250 nan 0.000 0.433 59 N N 1.336 120.075 118.700 0.065 0.000 2.405 59 N HA 0.460 5.199 4.740 -0.001 0.000 0.299 59 N C -1.212 174.332 175.510 0.056 0.000 1.075 59 N CA -0.454 52.629 53.050 0.054 0.000 0.884 59 N CB 1.998 40.507 38.487 0.038 0.000 1.194 59 N HN 0.733 nan 8.380 nan 0.000 0.491 60 T N -2.158 112.431 114.554 0.058 0.000 2.916 60 T HA 0.668 5.018 4.350 -0.001 0.000 0.292 60 T C -0.669 174.065 174.700 0.058 0.000 1.055 60 T CA -0.868 61.266 62.100 0.058 0.000 1.009 60 T CB 2.464 71.369 68.868 0.062 0.000 1.118 60 T HN 0.439 nan 8.240 nan 0.000 0.497 61 E N 1.130 121.368 120.200 0.064 0.000 2.311 61 E HA 0.536 4.886 4.350 -0.001 0.000 0.281 61 E C -1.392 175.263 176.600 0.092 0.000 0.905 61 E CA -0.954 55.485 56.400 0.065 0.000 0.778 61 E CB 1.523 31.249 29.700 0.042 0.000 1.240 61 E HN 0.840 nan 8.360 nan 0.000 0.410 62 I N 0.152 120.796 120.570 0.124 0.000 2.608 62 I HA 0.678 4.848 4.170 -0.001 0.000 0.295 62 I C -0.676 175.507 176.117 0.110 0.000 1.049 62 I CA -0.786 60.621 61.300 0.179 0.000 1.063 62 I CB 2.298 40.496 38.000 0.329 0.000 1.248 62 I HN 0.194 nan 8.210 nan 0.000 0.424 63 S N 5.041 120.727 115.700 -0.025 0.000 2.521 63 S HA 0.880 5.350 4.470 -0.001 0.000 0.295 63 S C -0.868 173.525 174.600 -0.345 0.000 1.098 63 S CA -0.560 57.504 58.200 -0.227 0.000 0.999 63 S CB 1.520 64.611 63.200 -0.183 0.000 1.034 63 S HN 0.654 nan 8.310 nan 0.000 0.483 64 F N -0.248 119.442 119.950 -0.434 0.000 2.713 64 F HA 0.673 5.200 4.527 -0.001 0.000 0.311 64 F C -1.056 174.579 175.800 -0.274 0.000 1.141 64 F CA -1.272 56.390 58.000 -0.563 0.000 0.939 64 F CB 1.204 39.600 39.000 -1.007 0.000 1.325 64 F HN 0.395 nan 8.300 nan 0.000 0.453 65 K N 1.860 122.250 120.400 -0.017 0.000 2.159 65 K HA 0.521 4.841 4.320 -0.001 0.000 0.266 65 K C -1.081 175.627 176.600 0.181 0.000 0.975 65 K CA -0.806 55.490 56.287 0.014 0.000 0.865 65 K CB 1.055 33.559 32.500 0.006 0.000 1.087 65 K HN 0.687 nan 8.250 nan 0.000 0.446 66 L N 3.688 125.011 121.223 0.166 0.000 2.477 66 L HA 0.120 4.460 4.340 -0.001 0.000 0.272 66 L C 1.417 178.356 176.870 0.115 0.000 1.157 66 L CA 1.606 56.555 54.840 0.181 0.000 0.889 66 L CB -0.098 42.035 42.059 0.122 0.000 1.158 66 L HN 1.127 nan 8.230 nan 0.000 0.473 67 G N 3.231 112.100 108.800 0.114 0.000 2.195 67 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.224 67 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.224 67 G C 0.017 174.974 174.900 0.095 0.000 0.990 67 G CA -0.064 45.086 45.100 0.083 0.000 0.639 67 G HN 0.421 nan 8.290 nan 0.000 0.514 68 V N 1.584 121.579 119.914 0.135 0.000 2.370 68 V HA 0.497 4.617 4.120 -0.001 0.000 0.283 68 V C 0.593 176.822 176.094 0.224 0.000 1.023 68 V CA -0.731 61.654 62.300 0.142 0.000 0.857 68 V CB 1.718 33.614 31.823 0.122 0.000 0.985 68 V HN 0.425 nan 8.190 nan 0.000 0.443 69 E N 4.490 124.786 120.200 0.160 0.000 2.414 69 E HA 0.329 4.678 4.350 -0.001 0.000 0.263 69 E C -1.104 175.629 176.600 0.222 0.000 1.000 69 E CA -0.143 56.338 56.400 0.135 0.000 0.914 69 E CB 0.579 30.305 29.700 0.043 0.000 0.948 69 E HN 0.555 nan 8.360 nan 0.000 0.444 70 F N 1.067 121.028 119.950 0.017 0.000 2.664 70 F HA 0.451 4.977 4.527 -0.000 0.000 0.317 70 F C -0.914 174.898 175.800 0.019 0.000 1.108 70 F CA -1.450 56.567 58.000 0.029 0.000 0.957 70 F CB 0.818 39.851 39.000 0.055 0.000 1.365 70 F HN 0.134 nan 8.300 nan 0.000 0.475 71 D N 1.647 122.097 120.400 0.082 0.000 2.308 71 D HA 0.223 4.863 4.640 -0.001 0.000 0.251 71 D C -0.897 175.423 176.300 0.032 0.000 1.127 71 D CA 0.223 54.218 54.000 -0.008 0.000 0.876 71 D CB 1.841 42.674 40.800 0.054 0.000 1.176 71 D HN 0.758 nan 8.370 nan 0.000 0.446 72 E N 2.224 122.373 120.200 -0.084 0.000 2.314 72 E HA 0.433 4.783 4.350 -0.001 0.000 0.272 72 E C -1.263 175.316 176.600 -0.036 0.000 0.884 72 E CA -0.702 55.691 56.400 -0.013 0.000 0.753 72 E CB 1.625 31.262 29.700 -0.105 0.000 1.213 72 E HN 0.324 nan 8.360 nan 0.000 0.432 73 I N 3.808 124.376 120.570 -0.003 0.000 2.355 73 I HA 0.198 4.367 4.170 -0.001 0.000 0.288 73 I C 0.537 176.634 176.117 -0.033 0.000 0.999 73 I CA -0.576 60.706 61.300 -0.029 0.000 1.163 73 I CB 1.681 39.678 38.000 -0.005 0.000 1.316 73 I HN 0.586 nan 8.210 nan 0.000 0.454 74 T N 2.356 116.861 114.554 -0.082 0.000 2.788 74 T HA 0.334 4.684 4.350 -0.001 0.000 0.287 74 T C 1.363 176.041 174.700 -0.037 0.000 1.007 74 T CA -0.123 61.934 62.100 -0.071 0.000 1.005 74 T CB 1.560 70.339 68.868 -0.149 0.000 1.012 74 T HN 0.613 nan 8.240 nan 0.000 0.530 75 A N 1.030 123.847 122.820 -0.004 0.000 1.978 75 A HA -0.088 4.232 4.320 -0.001 0.000 0.220 75 A C 1.870 179.452 177.584 -0.004 0.000 1.170 75 A CA 1.652 53.701 52.037 0.020 0.000 0.636 75 A CB -0.864 18.172 19.000 0.060 0.000 0.810 75 A HN 0.980 nan 8.150 nan 0.000 0.448 76 D N -1.437 118.940 120.400 -0.039 0.000 2.336 76 D HA 0.015 4.655 4.640 -0.001 0.000 0.228 76 D C -0.667 175.587 176.300 -0.076 0.000 1.120 76 D CA 0.453 54.416 54.000 -0.060 0.000 0.839 76 D CB -0.459 40.288 40.800 -0.088 0.000 0.932 76 D HN 0.368 nan 8.370 nan 0.000 0.509 77 D N 0.693 121.052 120.400 -0.069 0.000 2.800 77 D HA -0.159 4.481 4.640 -0.001 0.000 0.232 77 D C -0.274 175.969 176.300 -0.096 0.000 1.137 77 D CA 0.519 54.480 54.000 -0.065 0.000 0.718 77 D CB -1.082 39.697 40.800 -0.035 0.000 1.084 77 D HN 0.505 nan 8.370 nan 0.000 0.432 78 R N 0.381 120.779 120.500 -0.171 0.000 2.459 78 R HA 0.428 4.767 4.340 -0.001 0.000 0.281 78 R C 0.612 176.806 176.300 -0.175 0.000 1.050 78 R CA -0.276 55.682 56.100 -0.237 0.000 1.055 78 R CB 1.364 31.338 30.300 -0.543 0.000 1.045 78 R HN -0.090 nan 8.270 nan 0.000 0.495 79 K N 2.324 122.662 120.400 -0.102 0.000 2.316 79 K HA 0.276 4.596 4.320 -0.001 0.000 0.267 79 K C -0.566 176.013 176.600 -0.035 0.000 1.025 79 K CA -0.505 55.749 56.287 -0.055 0.000 0.896 79 K CB 1.468 33.963 32.500 -0.009 0.000 1.124 79 K HN 0.375 nan 8.250 nan 0.000 0.451 80 V N -0.519 119.350 119.914 -0.075 0.000 3.074 80 V HA 0.570 4.690 4.120 -0.001 0.000 0.314 80 V C -0.884 175.157 176.094 -0.087 0.000 1.117 80 V CA -1.168 61.110 62.300 -0.036 0.000 1.014 80 V CB 2.011 33.762 31.823 -0.119 0.000 1.057 80 V HN 0.429 nan 8.190 nan 0.000 0.438 81 K N 1.988 122.350 120.400 -0.063 0.000 2.240 81 K HA 0.656 4.975 4.320 -0.001 0.000 0.271 81 K C -0.555 175.896 176.600 -0.247 0.000 1.018 81 K CA -0.021 56.176 56.287 -0.151 0.000 0.874 81 K CB 1.573 34.032 32.500 -0.070 0.000 1.098 81 K HN 0.862 nan 8.250 nan 0.000 0.458 82 S N 2.434 117.812 115.700 -0.536 0.000 2.532 82 S HA 0.636 5.106 4.470 -0.001 0.000 0.301 82 S C -0.563 173.756 174.600 -0.468 0.000 1.083 82 S CA -0.782 57.063 58.200 -0.592 0.000 1.025 82 S CB 1.533 64.169 63.200 -0.938 0.000 1.056 82 S HN 0.595 nan 8.310 nan 0.000 0.494 83 I N 2.568 123.020 120.570 -0.197 0.000 2.656 83 I HA 0.555 4.725 4.170 -0.001 0.000 0.292 83 I C -1.897 174.194 176.117 -0.044 0.000 1.144 83 I CA -0.845 60.440 61.300 -0.026 0.000 1.038 83 I CB 1.051 39.047 38.000 -0.005 0.000 1.244 83 I HN 0.599 nan 8.210 nan 0.000 0.420 84 I N 6.473 127.027 120.570 -0.028 0.000 2.436 84 I HA 0.435 4.605 4.170 -0.001 0.000 0.289 84 I C -0.276 175.835 176.117 -0.010 0.000 1.010 84 I CA -0.411 60.821 61.300 -0.114 0.000 1.098 84 I CB 2.222 39.976 38.000 -0.411 0.000 1.266 84 I HN 0.555 nan 8.210 nan 0.000 0.434 85 T N 3.144 117.690 114.554 -0.013 0.000 2.930 85 T HA 0.665 5.015 4.350 -0.001 0.000 0.290 85 T C -0.822 173.882 174.700 0.006 0.000 1.052 85 T CA -0.830 61.280 62.100 0.016 0.000 1.017 85 T CB 2.291 71.168 68.868 0.015 0.000 1.137 85 T HN 0.291 nan 8.240 nan 0.000 0.511 86 L N 1.758 122.996 121.223 0.024 0.000 2.280 86 L HA 0.591 4.930 4.340 -0.001 0.000 0.287 86 L C -1.364 175.525 176.870 0.033 0.000 1.023 86 L CA -0.085 54.772 54.840 0.027 0.000 0.819 86 L CB 0.526 42.612 42.059 0.047 0.000 1.212 86 L HN 0.678 nan 8.230 nan 0.000 0.420 87 D N 4.595 125.014 120.400 0.032 0.000 2.686 87 D HA 0.447 5.086 4.640 -0.001 0.000 0.249 87 D C 0.543 176.867 176.300 0.040 0.000 1.260 87 D CA 0.291 54.309 54.000 0.031 0.000 0.910 87 D CB 1.908 42.720 40.800 0.019 0.000 1.323 87 D HN 0.794 nan 8.370 nan 0.000 0.561 88 G N 1.694 110.518 108.800 0.040 0.000 2.249 88 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.273 88 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.273 88 G C 1.049 175.984 174.900 0.058 0.000 1.036 88 G CA 0.608 45.732 45.100 0.041 0.000 0.824 88 G HN 1.280 nan 8.290 nan 0.000 0.504 89 G N -2.400 106.448 108.800 0.079 0.000 2.162 89 G HA2 0.210 4.170 3.960 -0.001 0.000 0.260 89 G HA3 0.210 4.170 3.960 -0.001 0.000 0.260 89 G C 0.608 175.632 174.900 0.208 0.000 0.976 89 G CA 1.292 46.465 45.100 0.121 0.000 0.655 89 G HN 2.388 nan 8.290 nan 0.000 0.533 90 A N -0.459 122.455 122.820 0.156 0.000 2.380 90 A HA 0.846 5.166 4.320 -0.001 0.000 0.315 90 A C -0.054 177.540 177.584 0.017 0.000 1.101 90 A CA -0.713 51.421 52.037 0.163 0.000 0.771 90 A CB 1.186 20.239 19.000 0.089 0.000 1.287 90 A HN 0.715 nan 8.150 nan 0.000 0.436 91 L N 2.024 123.157 121.223 -0.149 0.000 2.278 91 L HA 0.394 4.733 4.340 -0.001 0.000 0.287 91 L C -0.789 176.001 176.870 -0.135 0.000 1.072 91 L CA -0.513 54.196 54.840 -0.219 0.000 0.819 91 L CB 1.152 42.952 42.059 -0.432 0.000 1.176 91 L HN 0.412 nan 8.230 nan 0.000 0.435 92 V N 4.012 123.875 119.914 -0.086 0.000 2.347 92 V HA 0.293 4.412 4.120 -0.001 0.000 0.280 92 V C -0.068 175.978 176.094 -0.080 0.000 1.021 92 V CA -0.546 61.715 62.300 -0.065 0.000 0.847 92 V CB 1.466 33.271 31.823 -0.031 0.000 0.990 92 V HN 0.751 nan 8.190 nan 0.000 0.444 93 Q N 3.891 123.638 119.800 -0.089 0.000 2.316 93 Q HA 0.693 5.032 4.340 -0.001 0.000 0.264 93 Q C -1.650 174.317 176.000 -0.056 0.000 0.987 93 Q CA -0.460 55.282 55.803 -0.101 0.000 0.852 93 Q CB 2.131 30.790 28.738 -0.132 0.000 1.287 93 Q HN 0.585 nan 8.270 nan 0.000 0.448 94 V N 4.273 124.155 119.914 -0.053 0.000 2.495 94 V HA 0.357 4.477 4.120 -0.001 0.000 0.298 94 V C -0.694 175.384 176.094 -0.026 0.000 1.031 94 V CA -0.676 61.616 62.300 -0.014 0.000 0.871 94 V CB 1.777 33.596 31.823 -0.008 0.000 0.988 94 V HN 0.830 nan 8.190 nan 0.000 0.432 95 Q N 3.703 123.528 119.800 0.041 0.000 2.316 95 Q HA 0.598 4.937 4.340 -0.001 0.000 0.264 95 Q C -1.081 175.057 176.000 0.230 0.000 0.987 95 Q CA -0.681 55.160 55.803 0.062 0.000 0.852 95 Q CB 2.801 31.563 28.738 0.040 0.000 1.287 95 Q HN 0.586 nan 8.270 nan 0.000 0.448 96 K N 2.390 122.914 120.400 0.206 0.000 2.324 96 K HA 0.641 4.961 4.320 -0.001 0.000 0.253 96 K C -1.497 175.306 176.600 0.339 0.000 0.932 96 K CA -0.646 55.767 56.287 0.209 0.000 0.799 96 K CB 1.626 34.156 32.500 0.050 0.000 1.154 96 K HN 0.615 nan 8.250 nan 0.000 0.425 97 W N 0.821 122.091 121.300 -0.050 0.000 3.571 97 W HA 0.288 4.948 4.660 -0.001 0.000 0.294 97 W C -1.297 175.199 176.519 -0.038 0.000 1.257 97 W CA -0.886 56.431 57.345 -0.046 0.000 1.206 97 W CB 0.540 29.972 29.460 -0.047 0.000 1.325 97 W HN 0.539 nan 8.180 nan 0.000 0.546 98 D N 2.279 122.606 120.400 -0.121 0.000 2.733 98 D HA -0.151 4.489 4.640 -0.001 0.000 0.232 98 D C 1.459 177.587 176.300 -0.288 0.000 1.161 98 D CA 2.768 56.648 54.000 -0.201 0.000 0.653 98 D CB -1.383 39.294 40.800 -0.206 0.000 1.052 98 D HN 1.761 nan 8.370 nan 0.000 0.424 99 G N -1.240 107.413 108.800 -0.246 0.000 2.162 99 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.260 99 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.260 99 G C 0.371 175.079 174.900 -0.321 0.000 0.976 99 G CA 0.981 45.947 45.100 -0.223 0.000 0.655 99 G HN 0.525 nan 8.290 nan 0.000 0.533 100 K N 0.101 120.163 120.400 -0.563 0.000 2.238 100 K HA 0.806 5.126 4.320 -0.001 0.000 0.239 100 K C 0.200 176.450 176.600 -0.583 0.000 0.987 100 K CA 0.033 55.907 56.287 -0.689 0.000 0.857 100 K CB 1.907 33.696 32.500 -1.187 0.000 1.154 100 K HN 0.561 nan 8.250 nan 0.000 0.439 101 S N -0.996 114.500 115.700 -0.340 0.000 2.579 101 S HA 0.646 5.115 4.470 -0.001 0.000 0.272 101 S C -1.108 173.573 174.600 0.135 0.000 1.141 101 S CA -0.806 57.377 58.200 -0.028 0.000 0.843 101 S CB 1.982 65.177 63.200 -0.008 0.000 1.122 101 S HN 0.485 nan 8.310 nan 0.000 0.468 102 T N 0.735 115.459 114.554 0.283 0.000 2.900 102 T HA 0.704 5.054 4.350 -0.001 0.000 0.303 102 T C -1.294 173.513 174.700 0.179 0.000 1.142 102 T CA -0.258 62.005 62.100 0.271 0.000 1.007 102 T CB 1.850 70.960 68.868 0.402 0.000 1.156 102 T HN 0.783 nan 8.240 nan 0.000 0.490 103 T N 4.059 118.696 114.554 0.139 0.000 2.797 103 T HA 0.653 5.003 4.350 -0.001 0.000 0.279 103 T C -0.487 174.234 174.700 0.036 0.000 0.991 103 T CA -0.426 61.714 62.100 0.066 0.000 0.979 103 T CB 0.518 69.411 68.868 0.042 0.000 0.943 103 T HN 0.492 nan 8.240 nan 0.000 0.444 104 I N 2.969 123.535 120.570 -0.006 0.000 2.410 104 I HA 0.416 4.585 4.170 -0.001 0.000 0.286 104 I C -0.071 176.007 176.117 -0.065 0.000 1.009 104 I CA -0.726 60.545 61.300 -0.049 0.000 1.111 104 I CB 1.670 39.641 38.000 -0.048 0.000 1.262 104 I HN 0.310 nan 8.210 nan 0.000 0.443 105 K N 6.760 127.122 120.400 -0.064 0.000 2.206 105 K HA 0.597 4.917 4.320 -0.001 0.000 0.264 105 K C -0.800 175.759 176.600 -0.069 0.000 0.967 105 K CA -0.691 55.561 56.287 -0.059 0.000 0.844 105 K CB 1.183 33.665 32.500 -0.031 0.000 1.099 105 K HN 0.524 nan 8.250 nan 0.000 0.441 106 R N 3.741 124.187 120.500 -0.089 0.000 2.393 106 R HA 0.304 4.643 4.340 -0.001 0.000 0.315 106 R C -0.944 175.406 176.300 0.083 0.000 0.952 106 R CA -0.817 55.236 56.100 -0.078 0.000 0.842 106 R CB 1.603 31.774 30.300 -0.214 0.000 1.163 106 R HN 0.650 nan 8.270 nan 0.000 0.450 107 K N 1.450 121.939 120.400 0.147 0.000 2.512 107 K HA 0.519 4.839 4.320 -0.001 0.000 0.263 107 K C -0.725 175.897 176.600 0.037 0.000 0.966 107 K CA -1.235 55.168 56.287 0.193 0.000 0.851 107 K CB 1.818 34.367 32.500 0.082 0.000 1.395 107 K HN 0.119 nan 8.250 nan 0.000 0.440 108 R N 1.146 121.594 120.500 -0.087 0.000 2.404 108 R HA 0.302 4.642 4.340 -0.001 0.000 0.291 108 R C -1.040 175.216 176.300 -0.074 0.000 1.025 108 R CA -0.463 55.530 56.100 -0.178 0.000 0.991 108 R CB 0.725 30.852 30.300 -0.288 0.000 1.053 108 R HN 0.815 nan 8.270 nan 0.000 0.479 109 D N 1.044 121.415 120.400 -0.048 0.000 2.479 109 D HA 0.333 4.972 4.640 -0.001 0.000 0.246 109 D C 0.661 176.962 176.300 0.001 0.000 1.336 109 D CA 0.491 54.481 54.000 -0.016 0.000 0.967 109 D CB 1.033 41.830 40.800 -0.006 0.000 1.275 109 D HN 0.651 nan 8.370 nan 0.000 0.577 110 G N 4.831 113.632 108.800 0.002 0.000 2.583 110 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.292 110 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.292 110 G C 0.600 175.519 174.900 0.032 0.000 1.203 110 G CA 0.724 45.833 45.100 0.015 0.000 0.987 110 G HN 0.613 nan 8.290 nan 0.000 0.554 111 D N 1.069 121.503 120.400 0.057 0.000 2.328 111 D HA 0.227 4.867 4.640 -0.001 0.000 0.221 111 D C 0.779 177.199 176.300 0.200 0.000 1.072 111 D CA 0.562 54.622 54.000 0.100 0.000 0.850 111 D CB 0.202 41.045 40.800 0.071 0.000 0.922 111 D HN 0.426 nan 8.370 nan 0.000 0.516 112 K N 0.336 120.830 120.400 0.156 0.000 2.185 112 K HA 0.513 4.833 4.320 -0.001 0.000 0.240 112 K C -0.551 176.059 176.600 0.016 0.000 0.983 112 K CA -0.965 55.432 56.287 0.184 0.000 0.873 112 K CB 2.322 34.882 32.500 0.101 0.000 1.118 112 K HN 0.083 nan 8.250 nan 0.000 0.441 113 L N 1.091 122.234 121.223 -0.134 0.000 2.313 113 L HA 0.399 4.739 4.340 -0.001 0.000 0.283 113 L C -1.213 175.596 176.870 -0.102 0.000 1.013 113 L CA -0.872 53.734 54.840 -0.391 0.000 0.816 113 L CB 1.587 42.981 42.059 -1.109 0.000 1.236 113 L HN 0.182 nan 8.230 nan 0.000 0.419 114 V N 5.422 125.298 119.914 -0.063 0.000 2.459 114 V HA 0.447 4.567 4.120 -0.001 0.000 0.295 114 V C -0.358 175.726 176.094 -0.016 0.000 1.029 114 V CA -0.596 61.703 62.300 -0.002 0.000 0.874 114 V CB 1.978 33.798 31.823 -0.005 0.000 0.985 114 V HN 0.481 nan 8.190 nan 0.000 0.438 115 V N 4.235 124.151 119.914 0.003 0.000 2.384 115 V HA 0.447 4.567 4.120 -0.001 0.000 0.287 115 V C -0.105 175.956 176.094 -0.055 0.000 1.020 115 V CA -0.547 61.729 62.300 -0.040 0.000 0.850 115 V CB 1.585 33.386 31.823 -0.036 0.000 0.987 115 V HN 0.947 nan 8.190 nan 0.000 0.436 116 E N 3.591 123.752 120.200 -0.066 0.000 2.158 116 E HA 0.513 4.863 4.350 -0.001 0.000 0.271 116 E C -1.439 175.088 176.600 -0.122 0.000 0.911 116 E CA -0.439 55.917 56.400 -0.074 0.000 0.767 116 E CB 1.359 31.035 29.700 -0.040 0.000 1.120 116 E HN 0.768 nan 8.360 nan 0.000 0.405 117 C N 4.160 123.329 119.300 -0.219 0.000 2.379 117 C HA 0.612 5.071 4.460 -0.001 0.000 0.323 117 C C -0.499 174.336 174.990 -0.259 0.000 1.262 117 C CA -0.775 58.001 59.018 -0.405 0.000 1.581 117 C CB 0.623 27.742 27.740 -1.035 0.000 2.221 117 C HN 0.480 nan 8.230 nan 0.000 0.497 118 V N 4.401 124.326 119.914 0.019 0.000 2.531 118 V HA 0.681 4.801 4.120 -0.001 0.000 0.301 118 V C -0.414 175.880 176.094 0.334 0.000 1.034 118 V CA -0.305 62.096 62.300 0.168 0.000 0.865 118 V CB 1.659 33.536 31.823 0.091 0.000 0.995 118 V HN 0.866 nan 8.190 nan 0.000 0.424 119 M N 4.656 124.460 119.600 0.340 0.000 2.165 119 M HA 0.520 4.999 4.480 -0.001 0.000 0.283 119 M C -0.257 176.109 176.300 0.111 0.000 0.978 119 M CA -0.342 55.084 55.300 0.210 0.000 0.948 119 M CB 1.194 33.846 32.600 0.086 0.000 1.599 119 M HN 0.584 nan 8.290 nan 0.000 0.450 120 K N 4.248 124.688 120.400 0.067 0.000 3.311 120 K HA -0.206 4.114 4.320 -0.001 0.000 0.270 120 K C 0.794 177.418 176.600 0.041 0.000 0.927 120 K CA 0.939 57.246 56.287 0.033 0.000 0.706 120 K CB -2.132 30.372 32.500 0.007 0.000 1.418 120 K HN 1.380 nan 8.250 nan 0.000 0.459 121 G N -1.500 107.332 108.800 0.053 0.000 2.234 121 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 121 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 121 G C 0.252 175.191 174.900 0.064 0.000 0.987 121 G CA 0.122 45.251 45.100 0.048 0.000 0.625 121 G HN 0.307 nan 8.290 nan 0.000 0.532 122 V N 2.603 122.571 119.914 0.090 0.000 2.461 122 V HA 0.604 4.724 4.120 -0.001 0.000 0.275 122 V C 0.767 176.956 176.094 0.158 0.000 1.047 122 V CA 0.485 62.853 62.300 0.114 0.000 0.955 122 V CB 1.301 33.194 31.823 0.117 0.000 0.988 122 V HN 0.752 nan 8.190 nan 0.000 0.471 123 T N 1.464 116.087 114.554 0.115 0.000 2.807 123 T HA 0.615 4.965 4.350 -0.001 0.000 0.279 123 T C -0.345 174.401 174.700 0.077 0.000 0.993 123 T CA -0.627 61.525 62.100 0.085 0.000 0.970 123 T CB 1.645 70.542 68.868 0.048 0.000 0.950 123 T HN 0.570 nan 8.240 nan 0.000 0.441 124 S N 1.822 117.540 115.700 0.030 0.000 2.501 124 S HA 0.706 5.175 4.470 -0.001 0.000 0.301 124 S C -0.645 173.947 174.600 -0.014 0.000 1.096 124 S CA -0.517 57.713 58.200 0.051 0.000 1.063 124 S CB 1.132 64.413 63.200 0.136 0.000 1.042 124 S HN 0.846 nan 8.310 nan 0.000 0.494 125 T N 4.519 119.074 114.554 0.001 0.000 2.812 125 T HA 0.527 4.877 4.350 -0.001 0.000 0.282 125 T C -0.748 173.925 174.700 -0.045 0.000 0.990 125 T CA -0.601 61.485 62.100 -0.024 0.000 0.960 125 T CB 1.001 69.864 68.868 -0.009 0.000 0.948 125 T HN 0.596 nan 8.240 nan 0.000 0.438 126 R N 1.823 122.285 120.500 -0.063 0.000 2.513 126 R HA 0.686 5.026 4.340 -0.001 0.000 0.301 126 R C -1.223 175.059 176.300 -0.030 0.000 0.968 126 R CA -0.709 55.329 56.100 -0.103 0.000 0.872 126 R CB 2.028 32.231 30.300 -0.161 0.000 1.177 126 R HN 0.371 nan 8.270 nan 0.000 0.444 127 V N 4.143 123.996 119.914 -0.101 0.000 2.459 127 V HA 0.431 4.550 4.120 -0.001 0.000 0.295 127 V C -0.965 175.064 176.094 -0.108 0.000 1.029 127 V CA -0.709 61.575 62.300 -0.026 0.000 0.874 127 V CB 1.217 33.026 31.823 -0.024 0.000 0.985 127 V HN 0.593 nan 8.190 nan 0.000 0.438 128 Y N 2.700 123.008 120.300 0.013 0.000 2.468 128 Y HA 0.600 5.149 4.550 -0.001 0.000 0.342 128 Y C 0.396 176.447 175.900 0.252 0.000 1.021 128 Y CA -0.880 57.289 58.100 0.114 0.000 1.079 128 Y CB 1.874 40.403 38.460 0.116 0.000 1.226 128 Y HN 0.759 nan 8.280 nan 0.000 0.460 129 E N 1.766 122.215 120.200 0.415 0.000 2.320 129 E HA 0.585 4.934 4.350 -0.001 0.000 0.264 129 E C -1.059 175.715 176.600 0.289 0.000 0.923 129 E CA -1.291 55.328 56.400 0.365 0.000 0.796 129 E CB 1.578 31.373 29.700 0.158 0.000 1.262 129 E HN 0.503 nan 8.360 nan 0.000 0.428 130 R N 0.547 121.040 120.500 -0.012 0.000 2.537 130 R HA 0.316 4.656 4.340 -0.001 0.000 0.280 130 R C 0.089 176.286 176.300 -0.172 0.000 1.058 130 R CA 0.150 56.023 56.100 -0.377 0.000 1.057 130 R CB 0.877 30.888 30.300 -0.482 0.000 0.973 130 R HN 0.638 nan 8.270 nan 0.000 0.438 131 A N 0.000 122.712 122.820 -0.179 0.000 2.254 131 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 131 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 131 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486