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 1hmr_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDAFLGTWKL VDSKNFDDYM KSLGVGFATR QVASMTKPTT IIEKNGDILT DATA SEQUENCE LKTHSTFKNT EISFKLGVEF DETTADDRKV KSIVTLDGGK LVHLQKWDGQ DATA SEQUENCE ETTLVRELID GKLILTLTHG TAVCTRTYEK E 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.256 176.094 0.270 0.000 1.182 1 V CA 0.000 62.459 62.300 0.265 0.000 1.235 1 V CB 0.000 31.910 31.823 0.145 0.000 1.184 2 D N 1.459 121.948 120.400 0.148 0.000 2.218 2 D HA -0.075 4.565 4.640 0.000 0.000 0.204 2 D C 1.850 178.215 176.300 0.109 0.000 0.976 2 D CA 1.541 55.606 54.000 0.108 0.000 0.853 2 D CB 0.160 40.995 40.800 0.058 0.000 0.939 2 D HN 0.594 nan 8.370 nan 0.000 0.481 3 A N -0.228 122.627 122.820 0.059 0.000 2.206 3 A HA -0.005 4.315 4.320 0.000 0.000 0.211 3 A C 1.506 179.095 177.584 0.008 0.000 1.158 3 A CA 0.221 52.244 52.037 -0.024 0.000 0.761 3 A CB -0.499 18.410 19.000 -0.152 0.000 0.801 3 A HN 0.072 nan 8.150 nan 0.000 0.473 4 F N -0.021 120.021 119.950 0.153 0.000 2.664 4 F HA 0.263 4.790 4.527 0.001 0.000 0.296 4 F C 0.754 176.764 175.800 0.349 0.000 1.125 4 F CA -0.012 58.107 58.000 0.199 0.000 1.444 4 F CB -0.143 38.885 39.000 0.047 0.000 1.114 4 F HN 0.000 nan 8.300 nan 0.000 0.576 5 L N 0.305 121.754 121.223 0.377 0.000 2.453 5 L HA 0.455 4.795 4.340 0.000 0.000 0.272 5 L C 0.808 177.798 176.870 0.201 0.000 1.182 5 L CA 0.353 55.344 54.840 0.253 0.000 0.858 5 L CB -0.197 41.937 42.059 0.125 0.000 1.120 5 L HN 0.320 nan 8.230 nan 0.000 0.474 6 G N 2.043 110.921 108.800 0.129 0.000 2.302 6 G HA2 0.008 3.968 3.960 0.000 0.000 0.276 6 G HA3 0.008 3.968 3.960 0.000 0.000 0.276 6 G C -1.105 173.709 174.900 -0.143 0.000 1.316 6 G CA -0.821 44.221 45.100 -0.097 0.000 0.988 6 G HN 0.432 nan 8.290 nan 0.000 0.479 7 T N 0.603 114.950 114.554 -0.346 0.000 2.792 7 T HA 0.627 4.977 4.350 0.000 0.000 0.280 7 T C -1.273 173.213 174.700 -0.356 0.000 0.990 7 T CA 0.080 62.065 62.100 -0.193 0.000 0.960 7 T CB 1.044 69.846 68.868 -0.111 0.000 0.939 7 T HN 0.496 nan 8.240 nan 0.000 0.439 8 W N 2.122 123.449 121.300 0.045 0.000 2.785 8 W HA 0.576 5.236 4.660 -0.000 0.000 0.333 8 W C 0.025 176.697 176.519 0.255 0.000 1.062 8 W CA -0.934 56.487 57.345 0.125 0.000 1.233 8 W CB 1.462 30.958 29.460 0.059 0.000 1.413 8 W HN 0.256 nan 8.180 nan 0.000 0.489 9 K N 2.486 123.167 120.400 0.470 0.000 2.259 9 K HA 0.511 4.831 4.320 0.000 0.000 0.252 9 K C -1.034 175.633 176.600 0.111 0.000 0.936 9 K CA -1.365 55.108 56.287 0.310 0.000 0.810 9 K CB 2.534 35.121 32.500 0.145 0.000 1.143 9 K HN 0.373 nan 8.250 nan 0.000 0.427 10 L N 3.484 124.589 121.223 -0.197 0.000 2.410 10 L HA 0.025 4.365 4.340 0.000 0.000 0.273 10 L C 0.528 177.234 176.870 -0.272 0.000 1.152 10 L CA 0.449 54.902 54.840 -0.645 0.000 0.855 10 L CB 1.033 42.712 42.059 -0.635 0.000 1.129 10 L HN 0.609 nan 8.230 nan 0.000 0.463 11 V N -0.299 119.468 119.914 -0.245 0.000 3.548 11 V HA 0.521 4.641 4.120 0.000 0.000 0.279 11 V C -0.066 175.966 176.094 -0.103 0.000 1.446 11 V CA 0.336 62.569 62.300 -0.111 0.000 1.023 11 V CB 0.213 32.009 31.823 -0.045 0.000 0.820 11 V HN 0.825 nan 8.190 nan 0.000 0.438 12 D N -0.756 119.558 120.400 -0.144 0.000 2.654 12 D HA 0.634 5.274 4.640 0.000 0.000 0.231 12 D C -1.336 174.889 176.300 -0.125 0.000 1.239 12 D CA 0.107 54.049 54.000 -0.097 0.000 0.790 12 D CB 2.393 43.158 40.800 -0.059 0.000 1.480 12 D HN 0.183 nan 8.370 nan 0.000 0.442 13 S N 1.230 116.884 115.700 -0.077 0.000 2.572 13 S HA 0.588 5.058 4.470 0.000 0.000 0.274 13 S C -1.772 172.826 174.600 -0.004 0.000 1.150 13 S CA -0.780 57.378 58.200 -0.071 0.000 0.944 13 S CB 0.736 63.886 63.200 -0.084 0.000 1.071 13 S HN 0.340 nan 8.310 nan 0.000 0.479 14 K N 2.989 123.397 120.400 0.013 0.000 2.426 14 K HA 0.454 4.774 4.320 0.000 0.000 0.254 14 K C -0.544 176.109 176.600 0.090 0.000 0.936 14 K CA -0.878 55.437 56.287 0.047 0.000 0.801 14 K CB 1.238 33.755 32.500 0.028 0.000 1.139 14 K HN 0.703 nan 8.250 nan 0.000 0.424 15 N N 1.426 120.197 118.700 0.119 0.000 2.776 15 N HA -0.208 4.532 4.740 0.000 0.000 0.250 15 N C 0.222 175.879 175.510 0.244 0.000 1.112 15 N CA 0.529 53.666 53.050 0.146 0.000 0.733 15 N CB -1.386 37.171 38.487 0.117 0.000 1.097 15 N HN 0.588 nan 8.380 nan 0.000 0.558 16 F N 1.389 121.384 119.950 0.076 0.000 2.234 16 F HA -0.042 4.485 4.527 0.000 0.000 0.299 16 F C 2.079 177.970 175.800 0.152 0.000 1.087 16 F CA 1.584 59.654 58.000 0.117 0.000 1.340 16 F CB -0.200 38.851 39.000 0.085 0.000 1.031 16 F HN 0.122 nan 8.300 nan 0.000 0.500 17 D N -0.159 120.315 120.400 0.123 0.000 2.117 17 D HA -0.189 4.451 4.640 0.000 0.000 0.197 17 D C 1.817 178.130 176.300 0.022 0.000 0.987 17 D CA 1.682 55.684 54.000 0.003 0.000 0.829 17 D CB -0.123 40.699 40.800 0.037 0.000 0.961 17 D HN 0.178 nan 8.370 nan 0.000 0.460 18 D N -0.729 119.724 120.400 0.089 0.000 2.123 18 D HA -0.209 4.431 4.640 0.000 0.000 0.196 18 D C 1.755 178.128 176.300 0.122 0.000 0.992 18 D CA 0.826 54.883 54.000 0.096 0.000 0.833 18 D CB -0.562 40.307 40.800 0.115 0.000 0.954 18 D HN 0.369 nan 8.370 nan 0.000 0.455 19 Y N 1.147 121.478 120.300 0.051 0.000 2.097 19 Y HA -0.202 4.348 4.550 0.000 0.000 0.282 19 Y C 2.482 178.370 175.900 -0.020 0.000 1.152 19 Y CA 1.587 59.728 58.100 0.069 0.000 1.136 19 Y CB -0.299 38.254 38.460 0.155 0.000 0.975 19 Y HN -0.134 nan 8.280 nan 0.000 0.498 20 M N -0.066 119.437 119.600 -0.161 0.000 2.117 20 M HA -0.260 4.220 4.480 0.000 0.000 0.262 20 M C 2.141 178.326 176.300 -0.192 0.000 1.065 20 M CA 1.935 57.062 55.300 -0.288 0.000 1.114 20 M CB -0.369 32.012 32.600 -0.365 0.000 1.361 20 M HN 0.157 nan 8.290 nan 0.000 0.408 21 K N -0.364 119.976 120.400 -0.099 0.000 2.063 21 K HA -0.147 4.173 4.320 0.000 0.000 0.208 21 K C 2.229 178.807 176.600 -0.036 0.000 1.048 21 K CA 1.663 57.923 56.287 -0.045 0.000 0.928 21 K CB -0.320 32.179 32.500 -0.002 0.000 0.713 21 K HN 0.174 nan 8.250 nan 0.000 0.442 22 S N 0.825 116.509 115.700 -0.027 0.000 2.399 22 S HA -0.030 4.440 4.470 0.000 0.000 0.231 22 S C 1.709 176.328 174.600 0.032 0.000 1.022 22 S CA 0.815 59.057 58.200 0.070 0.000 0.983 22 S CB -0.040 63.269 63.200 0.182 0.000 0.803 22 S HN 0.206 nan 8.310 nan 0.000 0.480 23 L N 0.170 121.274 121.223 -0.198 0.000 2.492 23 L HA 0.228 4.568 4.340 0.000 0.000 0.223 23 L C 1.666 178.464 176.870 -0.121 0.000 1.132 23 L CA 0.578 55.249 54.840 -0.280 0.000 0.850 23 L CB -0.296 41.495 42.059 -0.448 0.000 0.966 23 L HN 0.560 nan 8.230 nan 0.000 0.454 24 G N 0.110 108.861 108.800 -0.082 0.000 2.131 24 G HA2 -0.217 3.743 3.960 0.000 0.000 0.223 24 G HA3 -0.217 3.743 3.960 0.000 0.000 0.223 24 G C 0.107 174.971 174.900 -0.060 0.000 0.990 24 G CA -0.131 44.943 45.100 -0.042 0.000 0.671 24 G HN 0.053 nan 8.290 nan 0.000 0.521 25 V N 1.068 120.927 119.914 -0.092 0.000 2.572 25 V HA 0.557 4.677 4.120 0.000 0.000 0.291 25 V C 1.558 177.615 176.094 -0.060 0.000 1.039 25 V CA 0.359 62.606 62.300 -0.089 0.000 1.055 25 V CB 1.107 32.859 31.823 -0.119 0.000 0.969 25 V HN 0.723 nan 8.190 nan 0.000 0.482 26 G N 3.037 111.794 108.800 -0.071 0.000 2.606 26 G HA2 0.263 4.223 3.960 0.000 0.000 0.252 26 G HA3 0.263 4.223 3.960 0.000 0.000 0.252 26 G C 0.533 175.365 174.900 -0.113 0.000 1.206 26 G CA -0.122 44.926 45.100 -0.088 0.000 0.861 26 G HN 0.833 nan 8.290 nan 0.000 0.561 27 F N 0.537 120.477 119.950 -0.017 0.000 2.161 27 F HA -0.030 4.497 4.527 0.000 0.000 0.300 27 F C 2.323 178.110 175.800 -0.021 0.000 1.089 27 F CA 1.379 59.367 58.000 -0.020 0.000 1.282 27 F CB -0.660 38.330 39.000 -0.017 0.000 1.010 27 F HN 0.365 nan 8.300 nan 0.000 0.485 28 A N 0.321 122.663 122.820 -0.797 0.000 1.929 28 A HA -0.063 4.257 4.320 0.000 0.000 0.216 28 A C 2.178 179.647 177.584 -0.191 0.000 1.176 28 A CA 1.912 53.684 52.037 -0.442 0.000 0.628 28 A CB -1.403 17.248 19.000 -0.581 0.000 0.816 28 A HN 0.478 nan 8.150 nan 0.000 0.444 29 T N -0.338 114.127 114.554 -0.148 0.000 2.904 29 T HA -0.065 4.285 4.350 0.000 0.000 0.267 29 T C 1.999 176.695 174.700 -0.006 0.000 1.059 29 T CA 1.112 63.208 62.100 -0.005 0.000 1.137 29 T CB -0.201 68.725 68.868 0.098 0.000 0.879 29 T HN 0.490 nan 8.240 nan 0.000 0.467 30 R N 1.156 121.638 120.500 -0.030 0.000 2.091 30 R HA -0.114 4.226 4.340 0.000 0.000 0.238 30 R C 2.649 178.944 176.300 -0.010 0.000 1.136 30 R CA 1.320 57.402 56.100 -0.030 0.000 0.959 30 R CB -0.317 29.970 30.300 -0.023 0.000 0.856 30 R HN 0.524 nan 8.270 nan 0.000 0.437 31 Q N 0.203 120.001 119.800 -0.003 0.000 2.030 31 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 31 Q C 2.263 178.227 176.000 -0.060 0.000 0.986 31 Q CA 1.849 57.650 55.803 -0.003 0.000 0.843 31 Q CB -0.108 28.638 28.738 0.013 0.000 0.904 31 Q HN 0.189 nan 8.270 nan 0.000 0.420 32 V N 0.641 120.450 119.914 -0.175 0.000 2.427 32 V HA -0.224 3.896 4.120 0.000 0.000 0.248 32 V C 2.169 178.152 176.094 -0.185 0.000 1.051 32 V CA 1.615 63.728 62.300 -0.311 0.000 1.048 32 V CB -0.859 30.491 31.823 -0.790 0.000 0.666 32 V HN 0.379 nan 8.190 nan 0.000 0.456 33 A N 0.709 123.498 122.820 -0.052 0.000 2.015 33 A HA -0.161 4.159 4.320 0.000 0.000 0.219 33 A C 2.463 180.190 177.584 0.239 0.000 1.163 33 A CA 1.843 54.002 52.037 0.204 0.000 0.646 33 A CB -0.566 18.602 19.000 0.279 0.000 0.806 33 A HN 0.677 nan 8.150 nan 0.000 0.448 34 S N -1.563 114.223 115.700 0.144 0.000 2.522 34 S HA 0.045 4.515 4.470 0.000 0.000 0.227 34 S C 1.403 176.066 174.600 0.105 0.000 0.986 34 S CA 1.009 59.306 58.200 0.162 0.000 0.929 34 S CB -0.159 63.102 63.200 0.101 0.000 0.769 34 S HN 0.352 nan 8.310 nan 0.000 0.529 35 M N 1.494 121.134 119.600 0.067 0.000 2.313 35 M HA 0.276 4.757 4.480 0.000 0.000 0.273 35 M C -0.135 176.192 176.300 0.045 0.000 1.049 35 M CA 0.331 55.653 55.300 0.038 0.000 1.004 35 M CB 0.014 32.617 32.600 0.006 0.000 1.461 35 M HN 0.120 nan 8.290 nan 0.000 0.514 36 T N 2.236 116.839 114.554 0.082 0.000 2.845 36 T HA 0.341 4.692 4.350 0.000 0.000 0.288 36 T C 0.276 175.024 174.700 0.079 0.000 0.980 36 T CA -0.307 61.854 62.100 0.101 0.000 1.071 36 T CB 1.426 70.404 68.868 0.182 0.000 0.941 36 T HN 0.111 nan 8.240 nan 0.000 0.487 37 K N 3.938 124.377 120.400 0.064 0.000 2.478 37 K HA 0.334 4.654 4.320 0.000 0.000 0.236 37 K C -2.591 174.054 176.600 0.076 0.000 1.021 37 K CA -1.699 54.606 56.287 0.030 0.000 1.010 37 K CB 1.135 33.642 32.500 0.012 0.000 1.331 37 K HN 0.352 nan 8.250 nan 0.000 0.470 38 P HA 0.082 nan 4.420 nan 0.000 0.272 38 P C -0.532 176.915 177.300 0.245 0.000 1.240 38 P CA -0.323 62.889 63.100 0.186 0.000 0.791 38 P CB 0.690 32.519 31.700 0.214 0.000 0.978 39 T N 1.172 115.861 114.554 0.226 0.000 2.794 39 T HA 0.435 4.785 4.350 0.000 0.000 0.280 39 T C -0.343 174.435 174.700 0.130 0.000 0.987 39 T CA -0.233 61.998 62.100 0.218 0.000 0.993 39 T CB 0.450 69.417 68.868 0.165 0.000 0.939 39 T HN 0.211 nan 8.240 nan 0.000 0.449 40 T N 4.044 118.678 114.554 0.133 0.000 2.779 40 T HA 0.590 4.941 4.350 0.000 0.000 0.280 40 T C -0.185 174.560 174.700 0.075 0.000 0.987 40 T CA -0.436 61.657 62.100 -0.010 0.000 0.966 40 T CB 0.404 69.133 68.868 -0.232 0.000 0.933 40 T HN 0.400 nan 8.240 nan 0.000 0.442 41 I N 4.205 124.762 120.570 -0.022 0.000 2.406 41 I HA 0.499 4.669 4.170 0.000 0.000 0.290 41 I C -0.495 175.639 176.117 0.028 0.000 0.999 41 I CA -0.741 60.569 61.300 0.017 0.000 1.124 41 I CB 1.556 39.516 38.000 -0.067 0.000 1.289 41 I HN 0.454 nan 8.210 nan 0.000 0.441 42 I N 6.065 126.698 120.570 0.104 0.000 2.389 42 I HA 0.464 4.634 4.170 0.000 0.000 0.288 42 I C -0.380 175.764 176.117 0.046 0.000 0.999 42 I CA -0.397 60.947 61.300 0.074 0.000 1.129 42 I CB 1.497 39.582 38.000 0.142 0.000 1.288 42 I HN 0.595 nan 8.210 nan 0.000 0.444 43 E N 5.400 125.584 120.200 -0.026 0.000 2.393 43 E HA 0.520 4.870 4.350 0.000 0.000 0.273 43 E C -1.241 175.308 176.600 -0.084 0.000 0.918 43 E CA -1.128 55.250 56.400 -0.036 0.000 0.773 43 E CB 3.405 33.077 29.700 -0.047 0.000 1.275 43 E HN 0.512 nan 8.360 nan 0.000 0.451 44 K N 1.207 121.567 120.400 -0.067 0.000 2.422 44 K HA 0.441 4.761 4.320 0.000 0.000 0.251 44 K C -1.456 175.098 176.600 -0.076 0.000 0.933 44 K CA -0.702 55.530 56.287 -0.091 0.000 0.798 44 K CB 1.777 34.240 32.500 -0.062 0.000 1.238 44 K HN 0.490 nan 8.250 nan 0.000 0.428 45 N N 2.703 121.349 118.700 -0.090 0.000 2.609 45 N HA 0.289 5.029 4.740 0.000 0.000 0.268 45 N C 0.010 175.481 175.510 -0.065 0.000 1.106 45 N CA 0.182 53.191 53.050 -0.067 0.000 0.823 45 N CB 1.175 39.621 38.487 -0.068 0.000 1.263 45 N HN 1.035 nan 8.380 nan 0.000 0.533 46 G N 3.472 112.243 108.800 -0.048 0.000 2.556 46 G HA2 -0.368 3.592 3.960 0.000 0.000 0.283 46 G HA3 -0.368 3.592 3.960 0.000 0.000 0.283 46 G C 0.274 175.143 174.900 -0.052 0.000 1.177 46 G CA 0.671 45.746 45.100 -0.043 0.000 0.978 46 G HN 0.733 nan 8.290 nan 0.000 0.554 47 D N 0.392 120.760 120.400 -0.054 0.000 2.328 47 D HA 0.237 4.877 4.640 0.000 0.000 0.221 47 D C 0.813 177.052 176.300 -0.102 0.000 1.072 47 D CA -0.013 53.952 54.000 -0.058 0.000 0.850 47 D CB 0.088 40.868 40.800 -0.033 0.000 0.922 47 D HN 0.391 nan 8.370 nan 0.000 0.516 48 I N 1.559 122.049 120.570 -0.134 0.000 2.321 48 I HA 0.304 4.474 4.170 0.000 0.000 0.291 48 I C 0.317 176.249 176.117 -0.310 0.000 0.998 48 I CA -1.092 60.077 61.300 -0.218 0.000 1.227 48 I CB 1.157 39.049 38.000 -0.180 0.000 1.368 48 I HN -0.063 nan 8.210 nan 0.000 0.466 49 L N 5.608 126.500 121.223 -0.552 0.000 2.343 49 L HA 0.551 4.891 4.340 0.000 0.000 0.275 49 L C 0.146 176.577 176.870 -0.732 0.000 1.056 49 L CA -0.317 54.130 54.840 -0.656 0.000 0.804 49 L CB 1.734 43.241 42.059 -0.920 0.000 1.203 49 L HN 0.544 nan 8.230 nan 0.000 0.440 50 T N 3.599 117.896 114.554 -0.429 0.000 2.841 50 T HA 0.483 4.833 4.350 0.000 0.000 0.285 50 T C -0.752 173.853 174.700 -0.158 0.000 0.991 50 T CA -0.357 61.576 62.100 -0.278 0.000 0.966 50 T CB 1.653 70.422 68.868 -0.166 0.000 0.962 50 T HN 0.331 nan 8.240 nan 0.000 0.438 51 L N 3.839 125.021 121.223 -0.068 0.000 2.343 51 L HA 0.565 4.905 4.340 0.000 0.000 0.278 51 L C -0.714 176.149 176.870 -0.011 0.000 0.996 51 L CA -0.666 54.175 54.840 0.000 0.000 0.831 51 L CB 0.815 42.942 42.059 0.114 0.000 1.232 51 L HN 0.468 nan 8.230 nan 0.000 0.413 52 K N 3.075 123.432 120.400 -0.073 0.000 2.182 52 K HA 0.559 4.879 4.320 0.000 0.000 0.262 52 K C -0.930 175.551 176.600 -0.199 0.000 0.957 52 K CA -0.604 55.596 56.287 -0.144 0.000 0.842 52 K CB 1.952 34.282 32.500 -0.284 0.000 1.099 52 K HN 0.399 nan 8.250 nan 0.000 0.438 53 T N 2.951 117.437 114.554 -0.115 0.000 2.833 53 T HA 0.253 4.603 4.350 0.000 0.000 0.297 53 T C -0.996 173.765 174.700 0.102 0.000 1.015 53 T CA -0.853 61.225 62.100 -0.038 0.000 0.963 53 T CB 0.267 69.155 68.868 0.033 0.000 0.955 53 T HN 0.379 nan 8.240 nan 0.000 0.449 54 H N 1.787 120.902 119.070 0.076 0.000 2.457 54 H HA 0.806 5.363 4.556 0.000 0.000 0.335 54 H C 0.284 175.667 175.328 0.092 0.000 1.115 54 H CA -0.886 55.205 56.048 0.071 0.000 1.219 54 H CB 1.665 31.465 29.762 0.064 0.000 1.471 54 H HN 0.742 nan 8.280 nan 0.000 0.491 55 S N -0.262 115.566 115.700 0.213 0.000 2.672 55 S HA 0.173 4.643 4.470 0.000 0.000 0.271 55 S C 0.852 175.540 174.600 0.146 0.000 1.171 55 S CA -0.161 58.145 58.200 0.176 0.000 0.817 55 S CB 0.900 64.219 63.200 0.199 0.000 1.150 55 S HN 0.494 nan 8.310 nan 0.000 0.478 56 T N -1.221 113.423 114.554 0.149 0.000 3.035 56 T HA 0.070 4.420 4.350 0.000 0.000 0.268 56 T C 1.206 176.032 174.700 0.210 0.000 1.109 56 T CA 0.828 63.009 62.100 0.135 0.000 1.119 56 T CB -0.516 68.413 68.868 0.102 0.000 0.900 56 T HN 0.507 nan 8.240 nan 0.000 0.503 57 F N 1.872 121.852 119.950 0.049 0.000 2.222 57 F HA 0.502 5.029 4.527 0.000 0.000 0.285 57 F C 0.601 176.425 175.800 0.041 0.000 1.068 57 F CA -0.235 57.791 58.000 0.043 0.000 1.265 57 F CB 0.114 39.148 39.000 0.056 0.000 1.087 57 F HN -0.042 nan 8.300 nan 0.000 0.511 58 K N 0.450 120.828 120.400 -0.038 0.000 2.536 58 K HA 0.312 4.632 4.320 0.000 0.000 0.269 58 K C -1.499 175.089 176.600 -0.020 0.000 0.965 58 K CA -0.906 55.264 56.287 -0.196 0.000 0.860 58 K CB 2.294 34.530 32.500 -0.440 0.000 1.423 58 K HN -0.035 nan 8.250 nan 0.000 0.438 59 N N 0.978 119.674 118.700 -0.007 0.000 2.225 59 N HA 0.419 5.159 4.740 0.000 0.000 0.298 59 N C -1.251 174.297 175.510 0.064 0.000 1.076 59 N CA -0.426 52.677 53.050 0.087 0.000 0.792 59 N CB 2.437 40.972 38.487 0.080 0.000 1.498 59 N HN 0.679 nan 8.380 nan 0.000 0.474 60 T N -2.360 112.254 114.554 0.099 0.000 2.906 60 T HA 0.631 4.981 4.350 0.000 0.000 0.295 60 T C -0.778 173.972 174.700 0.083 0.000 1.061 60 T CA -0.811 61.331 62.100 0.069 0.000 1.000 60 T CB 2.742 71.641 68.868 0.051 0.000 1.103 60 T HN 0.496 nan 8.240 nan 0.000 0.486 61 E N 1.465 121.707 120.200 0.070 0.000 2.291 61 E HA 0.576 4.926 4.350 0.000 0.000 0.276 61 E C -1.336 175.300 176.600 0.060 0.000 0.896 61 E CA -1.011 55.423 56.400 0.058 0.000 0.774 61 E CB 1.571 31.306 29.700 0.058 0.000 1.227 61 E HN 0.858 nan 8.360 nan 0.000 0.413 62 I N -0.046 120.564 120.570 0.065 0.000 2.730 62 I HA 0.676 4.846 4.170 0.000 0.000 0.298 62 I C -0.778 175.329 176.117 -0.018 0.000 1.089 62 I CA -0.826 60.514 61.300 0.067 0.000 1.041 62 I CB 2.408 40.515 38.000 0.178 0.000 1.235 62 I HN 0.223 nan 8.210 nan 0.000 0.423 63 S N 4.279 119.909 115.700 -0.116 0.000 2.500 63 S HA 0.885 5.355 4.470 0.000 0.000 0.301 63 S C -0.854 173.534 174.600 -0.352 0.000 1.092 63 S CA -0.537 57.504 58.200 -0.266 0.000 1.030 63 S CB 1.445 64.521 63.200 -0.207 0.000 1.031 63 S HN 0.635 nan 8.310 nan 0.000 0.483 64 F N -0.539 119.139 119.950 -0.454 0.000 2.713 64 F HA 0.665 5.192 4.527 0.000 0.000 0.311 64 F C -1.167 174.472 175.800 -0.268 0.000 1.141 64 F CA -1.315 56.357 58.000 -0.546 0.000 0.939 64 F CB 1.031 39.441 39.000 -0.983 0.000 1.325 64 F HN 0.208 nan 8.300 nan 0.000 0.453 65 K N 1.887 122.322 120.400 0.059 0.000 2.156 65 K HA 0.577 4.897 4.320 0.000 0.000 0.254 65 K C -0.906 175.833 176.600 0.232 0.000 0.950 65 K CA -0.896 55.432 56.287 0.067 0.000 0.849 65 K CB 2.203 34.725 32.500 0.036 0.000 1.100 65 K HN 0.619 nan 8.250 nan 0.000 0.434 66 L N 1.538 122.871 121.223 0.182 0.000 2.499 66 L HA -0.011 4.329 4.340 0.000 0.000 0.273 66 L C 1.330 178.263 176.870 0.105 0.000 1.195 66 L CA 0.834 55.771 54.840 0.162 0.000 0.882 66 L CB -0.019 42.104 42.059 0.106 0.000 1.133 66 L HN 1.116 nan 8.230 nan 0.000 0.483 67 G N 2.622 111.475 108.800 0.088 0.000 2.176 67 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 67 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 67 G C -0.111 174.832 174.900 0.071 0.000 0.979 67 G CA -0.083 45.054 45.100 0.062 0.000 0.641 67 G HN 0.420 nan 8.290 nan 0.000 0.530 68 V N 1.078 121.057 119.914 0.109 0.000 2.409 68 V HA 0.488 4.608 4.120 0.000 0.000 0.291 68 V C 0.516 176.721 176.094 0.186 0.000 1.020 68 V CA -0.846 61.526 62.300 0.119 0.000 0.848 68 V CB 1.769 33.661 31.823 0.115 0.000 0.990 68 V HN 0.434 nan 8.190 nan 0.000 0.430 69 E N 4.261 124.532 120.200 0.119 0.000 2.413 69 E HA 0.305 4.655 4.350 0.000 0.000 0.263 69 E C -1.174 175.542 176.600 0.194 0.000 1.015 69 E CA -0.104 56.344 56.400 0.080 0.000 0.916 69 E CB 0.583 30.291 29.700 0.013 0.000 0.947 69 E HN 0.563 nan 8.360 nan 0.000 0.440 70 F N 1.075 121.026 119.950 0.002 0.000 2.613 70 F HA 0.444 4.971 4.527 0.000 0.000 0.310 70 F C -0.882 174.929 175.800 0.017 0.000 1.085 70 F CA -1.478 56.531 58.000 0.015 0.000 0.945 70 F CB 0.894 39.911 39.000 0.028 0.000 1.298 70 F HN 0.121 nan 8.300 nan 0.000 0.455 71 D N 1.884 122.376 120.400 0.154 0.000 2.350 71 D HA 0.239 4.879 4.640 0.000 0.000 0.249 71 D C -0.782 175.614 176.300 0.161 0.000 1.119 71 D CA 0.336 54.380 54.000 0.074 0.000 0.886 71 D CB 1.578 42.425 40.800 0.079 0.000 1.195 71 D HN 0.800 nan 8.370 nan 0.000 0.437 72 E N 0.613 120.841 120.200 0.047 0.000 2.314 72 E HA 0.346 4.696 4.350 0.000 0.000 0.272 72 E C -1.366 175.239 176.600 0.007 0.000 0.884 72 E CA -0.668 55.790 56.400 0.097 0.000 0.753 72 E CB 1.452 31.202 29.700 0.084 0.000 1.213 72 E HN 0.137 nan 8.360 nan 0.000 0.432 73 T N 3.039 117.604 114.554 0.018 0.000 2.772 73 T HA 0.284 4.634 4.350 0.000 0.000 0.288 73 T C 0.026 174.698 174.700 -0.046 0.000 0.994 73 T CA -0.594 61.484 62.100 -0.035 0.000 0.951 73 T CB 1.038 69.891 68.868 -0.025 0.000 0.933 73 T HN 0.587 nan 8.240 nan 0.000 0.447 74 T N 0.514 115.004 114.554 -0.107 0.000 2.788 74 T HA 0.543 4.894 4.350 0.000 0.000 0.280 74 T C 1.870 176.512 174.700 -0.096 0.000 0.984 74 T CA -0.335 61.702 62.100 -0.105 0.000 0.972 74 T CB 0.740 69.492 68.868 -0.193 0.000 1.039 74 T HN 0.458 nan 8.240 nan 0.000 0.530 75 A N 0.902 123.677 122.820 -0.074 0.000 2.024 75 A HA -0.073 4.247 4.320 0.000 0.000 0.220 75 A C 1.816 179.328 177.584 -0.121 0.000 1.164 75 A CA 1.653 53.638 52.037 -0.087 0.000 0.643 75 A CB -0.881 18.089 19.000 -0.051 0.000 0.806 75 A HN 0.964 nan 8.150 nan 0.000 0.451 76 D N -1.716 118.609 120.400 -0.124 0.000 2.342 76 D HA 0.053 4.693 4.640 0.000 0.000 0.221 76 D C -0.616 175.597 176.300 -0.145 0.000 1.101 76 D CA 0.462 54.382 54.000 -0.133 0.000 0.837 76 D CB -0.324 40.390 40.800 -0.144 0.000 0.938 76 D HN 0.331 nan 8.370 nan 0.000 0.508 77 D N 0.433 120.748 120.400 -0.142 0.000 2.947 77 D HA -0.152 4.488 4.640 0.000 0.000 0.224 77 D C -0.270 175.933 176.300 -0.161 0.000 1.132 77 D CA 0.400 54.324 54.000 -0.127 0.000 0.801 77 D CB -1.326 39.417 40.800 -0.094 0.000 1.097 77 D HN 0.465 nan 8.370 nan 0.000 0.431 78 R N 0.969 121.319 120.500 -0.251 0.000 2.410 78 R HA 0.276 4.616 4.340 0.000 0.000 0.288 78 R C 0.911 177.053 176.300 -0.263 0.000 1.051 78 R CA -0.521 55.366 56.100 -0.355 0.000 1.021 78 R CB 1.092 30.957 30.300 -0.725 0.000 1.032 78 R HN -0.044 nan 8.270 nan 0.000 0.481 79 K N 2.643 122.930 120.400 -0.187 0.000 2.316 79 K HA 0.292 4.612 4.320 0.000 0.000 0.267 79 K C -0.451 176.106 176.600 -0.073 0.000 1.025 79 K CA -0.548 55.680 56.287 -0.099 0.000 0.896 79 K CB 1.209 33.689 32.500 -0.033 0.000 1.124 79 K HN 0.414 nan 8.250 nan 0.000 0.451 80 V N -0.803 119.059 119.914 -0.087 0.000 3.074 80 V HA 0.600 4.720 4.120 0.000 0.000 0.314 80 V C -0.807 175.260 176.094 -0.045 0.000 1.117 80 V CA -1.140 61.144 62.300 -0.028 0.000 1.014 80 V CB 1.992 33.748 31.823 -0.112 0.000 1.057 80 V HN 0.555 nan 8.190 nan 0.000 0.438 81 K N 1.982 122.369 120.400 -0.022 0.000 2.240 81 K HA 0.653 4.973 4.320 0.000 0.000 0.271 81 K C -0.604 175.887 176.600 -0.181 0.000 1.018 81 K CA -0.078 56.151 56.287 -0.098 0.000 0.874 81 K CB 1.546 34.022 32.500 -0.040 0.000 1.098 81 K HN 0.820 nan 8.250 nan 0.000 0.458 82 S N 2.476 117.910 115.700 -0.443 0.000 2.568 82 S HA 0.649 5.119 4.470 0.000 0.000 0.302 82 S C -0.594 173.644 174.600 -0.604 0.000 1.082 82 S CA -0.808 57.039 58.200 -0.588 0.000 1.009 82 S CB 1.600 64.198 63.200 -1.002 0.000 1.069 82 S HN 0.611 nan 8.310 nan 0.000 0.500 83 I N 1.910 122.298 120.570 -0.305 0.000 2.692 83 I HA 0.556 4.726 4.170 0.000 0.000 0.293 83 I C -1.781 174.250 176.117 -0.144 0.000 1.200 83 I CA -0.656 60.555 61.300 -0.148 0.000 1.036 83 I CB 1.541 39.507 38.000 -0.057 0.000 1.258 83 I HN 0.394 nan 8.210 nan 0.000 0.421 84 V N 5.781 125.594 119.914 -0.169 0.000 2.495 84 V HA 0.699 4.819 4.120 0.000 0.000 0.298 84 V C -0.199 175.854 176.094 -0.069 0.000 1.031 84 V CA -0.236 61.919 62.300 -0.240 0.000 0.871 84 V CB 1.907 33.343 31.823 -0.645 0.000 0.988 84 V HN 0.840 nan 8.190 nan 0.000 0.432 85 T N 4.340 118.867 114.554 -0.045 0.000 2.841 85 T HA 0.620 4.970 4.350 0.000 0.000 0.296 85 T C -1.368 173.327 174.700 -0.008 0.000 1.166 85 T CA -0.562 61.536 62.100 -0.003 0.000 1.007 85 T CB 2.038 70.909 68.868 0.005 0.000 1.253 85 T HN 0.358 nan 8.240 nan 0.000 0.511 86 L N 2.476 123.708 121.223 0.014 0.000 2.296 86 L HA 0.688 5.028 4.340 0.000 0.000 0.286 86 L C -1.145 175.746 176.870 0.034 0.000 1.023 86 L CA -0.169 54.688 54.840 0.027 0.000 0.812 86 L CB 1.062 43.151 42.059 0.051 0.000 1.223 86 L HN 0.572 nan 8.230 nan 0.000 0.421 87 D N 3.569 123.992 120.400 0.039 0.000 2.479 87 D HA 0.445 5.085 4.640 0.000 0.000 0.246 87 D C 0.660 176.987 176.300 0.045 0.000 1.336 87 D CA 0.377 54.398 54.000 0.035 0.000 0.967 87 D CB 1.332 42.147 40.800 0.024 0.000 1.275 87 D HN 0.795 nan 8.370 nan 0.000 0.577 88 G N 2.592 111.418 108.800 0.043 0.000 2.283 88 G HA2 -0.068 3.893 3.960 0.000 0.000 0.280 88 G HA3 -0.068 3.893 3.960 0.000 0.000 0.280 88 G C 1.115 176.051 174.900 0.060 0.000 1.029 88 G CA 0.862 45.988 45.100 0.044 0.000 0.840 88 G HN 1.638 nan 8.290 nan 0.000 0.505 89 G N -1.771 107.078 108.800 0.083 0.000 2.179 89 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 89 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 89 G C 0.338 175.364 174.900 0.210 0.000 0.977 89 G CA 1.158 46.330 45.100 0.121 0.000 0.641 89 G HN 1.038 nan 8.290 nan 0.000 0.533 90 K N -0.447 120.052 120.400 0.166 0.000 2.123 90 K HA 0.674 4.994 4.320 0.000 0.000 0.259 90 K C -0.521 176.113 176.600 0.056 0.000 0.960 90 K CA -1.053 55.340 56.287 0.176 0.000 0.872 90 K CB 1.978 34.529 32.500 0.084 0.000 1.079 90 K HN 0.047 nan 8.250 nan 0.000 0.440 91 L N 3.234 124.388 121.223 -0.116 0.000 2.260 91 L HA 0.222 4.562 4.340 0.000 0.000 0.289 91 L C -1.168 175.619 176.870 -0.137 0.000 1.057 91 L CA -0.316 54.359 54.840 -0.274 0.000 0.811 91 L CB 1.204 42.853 42.059 -0.683 0.000 1.184 91 L HN 0.306 nan 8.230 nan 0.000 0.429 92 V N 5.134 125.004 119.914 -0.073 0.000 2.347 92 V HA 0.325 4.446 4.120 0.000 0.000 0.280 92 V C -0.629 175.467 176.094 0.003 0.000 1.021 92 V CA -0.706 61.581 62.300 -0.022 0.000 0.847 92 V CB 1.025 32.846 31.823 -0.003 0.000 0.990 92 V HN 0.664 nan 8.190 nan 0.000 0.444 93 H N 5.481 124.489 119.070 -0.103 0.000 2.551 93 H HA 0.616 5.172 4.556 0.000 0.000 0.321 93 H C -1.224 174.058 175.328 -0.077 0.000 1.028 93 H CA -1.103 54.870 56.048 -0.124 0.000 1.215 93 H CB 1.647 31.326 29.762 -0.139 0.000 1.414 93 H HN 0.527 nan 8.280 nan 0.000 0.480 94 L N 5.047 126.377 121.223 0.178 0.000 2.296 94 L HA 0.415 4.755 4.340 0.000 0.000 0.286 94 L C -0.824 176.081 176.870 0.058 0.000 1.023 94 L CA -0.210 54.673 54.840 0.072 0.000 0.812 94 L CB 1.453 43.536 42.059 0.041 0.000 1.223 94 L HN 0.685 nan 8.230 nan 0.000 0.421 95 Q N 4.689 124.508 119.800 0.032 0.000 2.316 95 Q HA 0.556 4.896 4.340 0.000 0.000 0.264 95 Q C -1.146 174.999 176.000 0.242 0.000 0.987 95 Q CA -0.677 55.161 55.803 0.058 0.000 0.852 95 Q CB 2.278 30.993 28.738 -0.038 0.000 1.287 95 Q HN 0.514 nan 8.270 nan 0.000 0.448 96 K N 2.267 122.806 120.400 0.230 0.000 2.378 96 K HA 0.647 4.967 4.320 0.000 0.000 0.252 96 K C -1.523 175.313 176.600 0.393 0.000 0.931 96 K CA -0.732 55.704 56.287 0.248 0.000 0.794 96 K CB 1.826 34.370 32.500 0.073 0.000 1.181 96 K HN 0.651 nan 8.250 nan 0.000 0.425 97 W N 1.053 122.333 121.300 -0.034 0.000 3.571 97 W HA 0.301 4.961 4.660 0.000 0.000 0.294 97 W C -1.233 175.274 176.519 -0.020 0.000 1.257 97 W CA -0.765 56.560 57.345 -0.033 0.000 1.206 97 W CB 0.611 30.044 29.460 -0.044 0.000 1.325 97 W HN 0.579 nan 8.180 nan 0.000 0.546 98 D N 2.433 122.783 120.400 -0.084 0.000 2.811 98 D HA -0.167 4.473 4.640 0.000 0.000 0.231 98 D C 1.460 177.596 176.300 -0.273 0.000 1.157 98 D CA 2.877 56.772 54.000 -0.176 0.000 0.716 98 D CB -1.256 39.449 40.800 -0.159 0.000 1.077 98 D HN 1.768 nan 8.370 nan 0.000 0.428 99 G N -0.898 107.763 108.800 -0.232 0.000 2.184 99 G HA2 -0.351 3.609 3.960 0.000 0.000 0.264 99 G HA3 -0.351 3.609 3.960 0.000 0.000 0.264 99 G C 0.309 175.028 174.900 -0.301 0.000 0.975 99 G CA 0.832 45.806 45.100 -0.210 0.000 0.642 99 G HN 0.505 nan 8.290 nan 0.000 0.536 100 Q N 0.026 119.499 119.800 -0.544 0.000 2.252 100 Q HA 0.645 4.985 4.340 0.000 0.000 0.256 100 Q C 0.039 175.709 176.000 -0.550 0.000 1.020 100 Q CA -0.315 55.105 55.803 -0.638 0.000 0.913 100 Q CB 1.499 29.495 28.738 -1.237 0.000 1.286 100 Q HN 0.699 nan 8.270 nan 0.000 0.480 101 E N -0.406 119.616 120.200 -0.296 0.000 2.372 101 E HA 0.519 4.869 4.350 0.000 0.000 0.279 101 E C -1.623 175.132 176.600 0.258 0.000 0.946 101 E CA -0.652 55.759 56.400 0.018 0.000 0.769 101 E CB 2.356 32.062 29.700 0.009 0.000 1.230 101 E HN 0.415 nan 8.360 nan 0.000 0.442 102 T N 0.953 115.735 114.554 0.381 0.000 2.900 102 T HA 0.568 4.918 4.350 0.000 0.000 0.295 102 T C -1.121 173.687 174.700 0.180 0.000 1.044 102 T CA -0.239 62.072 62.100 0.351 0.000 0.995 102 T CB 1.690 70.821 68.868 0.438 0.000 1.072 102 T HN 0.634 nan 8.240 nan 0.000 0.473 103 T N 2.215 116.853 114.554 0.140 0.000 2.856 103 T HA 0.755 5.105 4.350 0.000 0.000 0.283 103 T C -0.983 173.719 174.700 0.004 0.000 1.008 103 T CA -0.849 61.282 62.100 0.050 0.000 0.997 103 T CB 1.067 69.962 68.868 0.045 0.000 0.992 103 T HN 0.337 nan 8.240 nan 0.000 0.454 104 L N 2.784 123.979 121.223 -0.047 0.000 2.345 104 L HA 0.578 4.918 4.340 0.000 0.000 0.274 104 L C -0.573 176.276 176.870 -0.035 0.000 0.999 104 L CA -0.708 54.088 54.840 -0.074 0.000 0.849 104 L CB 1.779 43.759 42.059 -0.131 0.000 1.220 104 L HN 0.561 nan 8.230 nan 0.000 0.422 105 V N 3.418 123.307 119.914 -0.042 0.000 2.459 105 V HA 0.569 4.689 4.120 0.000 0.000 0.295 105 V C 0.060 176.127 176.094 -0.044 0.000 1.029 105 V CA -0.675 61.606 62.300 -0.031 0.000 0.874 105 V CB 1.860 33.677 31.823 -0.011 0.000 0.985 105 V HN 0.622 nan 8.190 nan 0.000 0.438 106 R N 3.754 124.219 120.500 -0.059 0.000 2.494 106 R HA 0.651 4.991 4.340 0.000 0.000 0.305 106 R C -0.629 175.746 176.300 0.124 0.000 0.959 106 R CA -0.619 55.459 56.100 -0.036 0.000 0.864 106 R CB 2.212 32.424 30.300 -0.146 0.000 1.159 106 R HN 0.935 nan 8.270 nan 0.000 0.446 107 E N 3.197 123.477 120.200 0.133 0.000 2.367 107 E HA 0.344 4.694 4.350 0.000 0.000 0.273 107 E C -1.087 175.536 176.600 0.039 0.000 0.903 107 E CA -0.984 55.508 56.400 0.154 0.000 0.764 107 E CB 1.464 31.208 29.700 0.074 0.000 1.252 107 E HN 0.103 nan 8.360 nan 0.000 0.446 108 L N 3.132 124.314 121.223 -0.069 0.000 2.282 108 L HA 0.516 4.856 4.340 0.000 0.000 0.288 108 L C -0.288 176.546 176.870 -0.058 0.000 1.033 108 L CA -0.551 54.206 54.840 -0.137 0.000 0.807 108 L CB 0.548 42.438 42.059 -0.281 0.000 1.209 108 L HN 0.690 nan 8.230 nan 0.000 0.423 109 I N 4.107 124.663 120.570 -0.024 0.000 2.468 109 I HA 0.180 4.350 4.170 0.000 0.000 0.285 109 I C -0.031 176.094 176.117 0.014 0.000 1.039 109 I CA -0.468 60.830 61.300 -0.003 0.000 1.074 109 I CB 1.853 39.855 38.000 0.003 0.000 1.228 109 I HN 0.773 nan 8.210 nan 0.000 0.436 110 D N 4.657 125.064 120.400 0.012 0.000 2.751 110 D HA -0.238 4.402 4.640 0.000 0.000 0.233 110 D C 0.734 177.058 176.300 0.041 0.000 1.149 110 D CA 1.112 55.125 54.000 0.022 0.000 0.682 110 D CB -1.337 39.476 40.800 0.021 0.000 1.068 110 D HN 1.144 nan 8.370 nan 0.000 0.429 111 G N -0.523 108.307 108.800 0.049 0.000 2.205 111 G HA2 -0.345 3.615 3.960 0.000 0.000 0.261 111 G HA3 -0.345 3.615 3.960 0.000 0.000 0.261 111 G C 0.272 175.285 174.900 0.189 0.000 0.980 111 G CA 0.835 45.993 45.100 0.097 0.000 0.632 111 G HN 0.719 nan 8.290 nan 0.000 0.533 112 K N -0.427 120.060 120.400 0.145 0.000 2.123 112 K HA 0.730 5.050 4.320 0.000 0.000 0.248 112 K C -0.394 176.238 176.600 0.053 0.000 0.969 112 K CA -0.856 55.542 56.287 0.186 0.000 0.882 112 K CB 2.166 34.738 32.500 0.119 0.000 1.080 112 K HN 0.136 nan 8.250 nan 0.000 0.441 113 L N 3.285 124.478 121.223 -0.050 0.000 2.280 113 L HA 0.342 4.682 4.340 0.000 0.000 0.287 113 L C -1.204 175.619 176.870 -0.078 0.000 1.023 113 L CA -0.843 53.816 54.840 -0.302 0.000 0.819 113 L CB 0.632 42.110 42.059 -0.968 0.000 1.212 113 L HN 0.430 nan 8.230 nan 0.000 0.420 114 I N 6.273 126.817 120.570 -0.044 0.000 2.321 114 I HA 0.262 4.432 4.170 0.000 0.000 0.291 114 I C -0.306 175.805 176.117 -0.011 0.000 0.998 114 I CA -0.673 60.627 61.300 0.001 0.000 1.227 114 I CB 1.298 39.299 38.000 0.002 0.000 1.368 114 I HN 0.430 nan 8.210 nan 0.000 0.466 115 L N 7.373 128.600 121.223 0.007 0.000 2.272 115 L HA 0.562 4.902 4.340 0.000 0.000 0.289 115 L C -0.111 176.729 176.870 -0.050 0.000 1.032 115 L CA 0.390 55.210 54.840 -0.032 0.000 0.810 115 L CB 1.269 43.318 42.059 -0.016 0.000 1.205 115 L HN 0.579 nan 8.230 nan 0.000 0.422 116 T N 6.702 121.221 114.554 -0.059 0.000 2.779 116 T HA 0.593 4.943 4.350 0.000 0.000 0.280 116 T C -0.365 174.268 174.700 -0.110 0.000 0.987 116 T CA -0.285 61.774 62.100 -0.068 0.000 0.966 116 T CB 0.773 69.622 68.868 -0.032 0.000 0.933 116 T HN 0.445 nan 8.240 nan 0.000 0.442 117 L N 3.217 124.323 121.223 -0.195 0.000 2.333 117 L HA 0.611 4.951 4.340 0.000 0.000 0.280 117 L C 0.031 176.797 176.870 -0.172 0.000 1.004 117 L CA -0.736 53.891 54.840 -0.355 0.000 0.820 117 L CB 1.787 43.282 42.059 -0.939 0.000 1.247 117 L HN 0.564 nan 8.230 nan 0.000 0.416 118 T N 0.671 115.272 114.554 0.078 0.000 2.848 118 T HA 0.470 4.820 4.350 0.000 0.000 0.285 118 T C -1.377 173.585 174.700 0.437 0.000 0.995 118 T CA -0.623 61.615 62.100 0.231 0.000 0.970 118 T CB 1.345 70.284 68.868 0.118 0.000 0.976 118 T HN 0.546 nan 8.240 nan 0.000 0.441 119 H N 0.948 120.215 119.070 0.329 0.000 2.966 119 H HA 0.578 5.134 4.556 0.000 0.000 0.347 119 H C 0.591 175.979 175.328 0.100 0.000 1.048 119 H CA 0.898 57.061 56.048 0.191 0.000 1.295 119 H CB 0.822 30.653 29.762 0.114 0.000 1.744 119 H HN 0.915 nan 8.280 nan 0.000 0.513 120 G N 2.739 111.280 108.800 -0.432 0.000 2.591 120 G HA2 -0.409 3.551 3.960 0.000 0.000 0.298 120 G HA3 -0.409 3.551 3.960 0.000 0.000 0.298 120 G C 1.158 176.001 174.900 -0.095 0.000 1.195 120 G CA 1.221 46.138 45.100 -0.304 0.000 0.989 120 G HN 1.259 nan 8.290 nan 0.000 0.551 121 T N -0.855 113.672 114.554 -0.044 0.000 3.107 121 T HA 0.640 4.990 4.350 0.000 0.000 0.249 121 T C 0.977 175.708 174.700 0.051 0.000 1.096 121 T CA 1.409 63.512 62.100 0.004 0.000 1.012 121 T CB 0.207 69.076 68.868 0.001 0.000 0.977 121 T HN 1.929 nan 8.240 nan 0.000 0.527 122 A N 1.343 124.220 122.820 0.094 0.000 2.328 122 A HA 0.660 4.980 4.320 0.000 0.000 0.284 122 A C -0.342 177.362 177.584 0.199 0.000 1.160 122 A CA -0.558 51.574 52.037 0.159 0.000 0.818 122 A CB 0.643 19.774 19.000 0.218 0.000 1.087 122 A HN 0.355 nan 8.150 nan 0.000 0.504 123 V N 2.235 122.238 119.914 0.149 0.000 2.483 123 V HA 0.426 4.546 4.120 0.000 0.000 0.297 123 V C -0.310 175.837 176.094 0.089 0.000 1.027 123 V CA -0.675 61.689 62.300 0.107 0.000 0.855 123 V CB 1.149 33.010 31.823 0.063 0.000 0.995 123 V HN 1.082 nan 8.190 nan 0.000 0.424 124 C N 4.341 123.663 119.300 0.037 0.000 2.417 124 C HA 0.841 5.301 4.460 0.000 0.000 0.324 124 C C 0.333 175.302 174.990 -0.036 0.000 1.240 124 C CA 0.086 59.119 59.018 0.026 0.000 1.632 124 C CB 0.979 28.753 27.740 0.055 0.000 2.241 124 C HN 0.944 nan 8.230 nan 0.000 0.499 125 T N 5.878 120.422 114.554 -0.017 0.000 2.792 125 T HA 0.543 4.893 4.350 0.000 0.000 0.280 125 T C -0.536 174.131 174.700 -0.054 0.000 0.990 125 T CA -0.378 61.702 62.100 -0.033 0.000 0.960 125 T CB 0.747 69.607 68.868 -0.012 0.000 0.939 125 T HN 0.751 nan 8.240 nan 0.000 0.439 126 R N 1.644 122.105 120.500 -0.066 0.000 2.561 126 R HA 0.608 4.948 4.340 0.000 0.000 0.297 126 R C -0.736 175.543 176.300 -0.035 0.000 0.969 126 R CA -0.749 55.293 56.100 -0.097 0.000 0.879 126 R CB 1.893 32.117 30.300 -0.128 0.000 1.178 126 R HN 0.497 nan 8.270 nan 0.000 0.445 127 T N 2.816 117.307 114.554 -0.104 0.000 2.779 127 T HA 0.414 4.764 4.350 0.000 0.000 0.280 127 T C -1.105 173.512 174.700 -0.138 0.000 0.987 127 T CA -0.395 61.680 62.100 -0.042 0.000 0.966 127 T CB 0.581 69.430 68.868 -0.032 0.000 0.933 127 T HN 0.288 nan 8.240 nan 0.000 0.442 128 Y N 1.287 121.598 120.300 0.018 0.000 2.429 128 Y HA 0.456 5.006 4.550 -0.000 0.000 0.342 128 Y C 0.679 176.740 175.900 0.269 0.000 1.004 128 Y CA -0.943 57.229 58.100 0.121 0.000 1.075 128 Y CB 1.656 40.168 38.460 0.087 0.000 1.214 128 Y HN 0.574 nan 8.280 nan 0.000 0.455 129 E N 1.952 122.403 120.200 0.418 0.000 2.207 129 E HA 0.298 4.648 4.350 0.000 0.000 0.270 129 E C -1.156 175.618 176.600 0.290 0.000 0.927 129 E CA -1.282 55.330 56.400 0.354 0.000 0.799 129 E CB 2.115 31.907 29.700 0.154 0.000 1.172 129 E HN 0.378 nan 8.360 nan 0.000 0.404 130 K N 2.134 122.540 120.400 0.011 0.000 2.339 130 K HA 0.051 4.371 4.320 0.000 0.000 0.286 130 K C -0.155 176.290 176.600 -0.259 0.000 1.050 130 K CA 0.079 56.055 56.287 -0.518 0.000 0.956 130 K CB 0.768 32.796 32.500 -0.786 0.000 0.990 130 K HN 0.440 nan 8.250 nan 0.000 0.475 131 E N 0.000 120.046 120.200 -0.256 0.000 2.725 131 E HA 0.000 4.350 4.350 0.000 0.000 0.291 131 E CA 0.000 56.318 56.400 -0.136 0.000 0.976 131 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440