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 2bhg_1_B DATA FIRST_RESID 7 DATA SEQUENCE DLQKXVXGNT KPVELNLDGK TVAICCATGV FGTAYLVPRH LFAEKYDKIX DATA SEQUENCE LDGRAXTDSD YRVFEFEXXX XXXXXLSDAA LXVLHRGNKV RDITKHFRDT DATA SEQUENCE ARXKKGTPVV GVVNNADVGR LIFSGEALTY KDIVXXXXXX XXPGLFAYKA DATA SEQUENCE ATRAGYAGGA VLAKDGADTF IVGTHSAGGN GVGYCSCVSR SXLQKXKAH 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.221 176.300 -0.132 0.000 2.045 7 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 7 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 8 L N 0.947 122.071 121.223 -0.165 0.000 2.141 8 L HA 0.040 4.403 4.340 0.038 0.000 0.209 8 L C 2.342 179.091 176.870 -0.201 0.000 1.094 8 L CA 2.159 56.853 54.840 -0.244 0.000 0.763 8 L CB -0.381 41.527 42.059 -0.252 0.000 0.908 8 L HN 0.182 nan 8.230 nan 0.000 0.437 9 Q N -0.396 119.306 119.800 -0.164 0.000 1.975 9 Q HA -0.172 4.191 4.340 0.038 0.000 0.205 9 Q C 0.805 176.729 176.000 -0.127 0.000 0.990 9 Q CA 1.278 56.989 55.803 -0.153 0.000 0.845 9 Q CB -0.245 28.411 28.738 -0.137 0.000 0.913 9 Q HN 0.450 nan 8.270 nan 0.000 0.420 15 N N 0.904 119.605 118.700 0.001 0.000 2.353 15 N HA 0.187 4.950 4.740 0.038 0.000 0.185 15 N C 0.149 175.699 175.510 0.066 0.000 1.098 15 N CA 0.493 53.553 53.050 0.016 0.000 0.872 15 N CB 0.503 38.985 38.487 -0.008 0.000 0.970 15 N HN 0.215 nan 8.380 nan 0.000 0.467 16 T N 0.895 115.474 114.554 0.042 0.000 2.799 16 T HA 0.384 4.756 4.350 0.038 0.000 0.286 16 T C -0.052 174.673 174.700 0.042 0.000 0.973 16 T CA -0.279 61.851 62.100 0.050 0.000 1.035 16 T CB 1.401 70.269 68.868 0.000 0.000 0.932 16 T HN -0.073 nan 8.240 nan 0.000 0.469 17 K N 3.620 124.045 120.400 0.041 0.000 2.371 17 K HA 0.472 4.815 4.320 0.038 0.000 0.251 17 K C -2.750 173.826 176.600 -0.041 0.000 0.934 17 K CA -2.354 53.926 56.287 -0.012 0.000 0.798 17 K CB 2.154 34.623 32.500 -0.052 0.000 1.204 17 K HN 0.301 nan 8.250 nan 0.000 0.427 18 P HA 0.104 nan 4.420 nan 0.000 0.276 18 P C -0.706 176.562 177.300 -0.053 0.000 1.230 18 P CA -0.347 62.732 63.100 -0.035 0.000 0.776 18 P CB 0.988 32.672 31.700 -0.027 0.000 0.888 19 V N 3.938 123.828 119.914 -0.041 0.000 2.495 19 V HA 0.343 4.486 4.120 0.038 0.000 0.298 19 V C 0.021 176.073 176.094 -0.071 0.000 1.031 19 V CA -0.422 61.846 62.300 -0.053 0.000 0.871 19 V CB 1.636 33.458 31.823 -0.002 0.000 0.988 19 V HN 0.472 nan 8.190 nan 0.000 0.432 20 E N 4.167 124.307 120.200 -0.100 0.000 2.224 20 E HA 0.610 4.982 4.350 0.038 0.000 0.265 20 E C -1.255 175.222 176.600 -0.205 0.000 0.878 20 E CA -0.339 55.989 56.400 -0.119 0.000 0.759 20 E CB 2.051 31.707 29.700 -0.073 0.000 1.164 20 E HN 0.544 nan 8.360 nan 0.000 0.414 21 L N 3.335 124.373 121.223 -0.309 0.000 2.272 21 L HA 0.499 4.862 4.340 0.038 0.000 0.289 21 L C -0.287 176.447 176.870 -0.227 0.000 1.032 21 L CA -0.840 53.674 54.840 -0.543 0.000 0.810 21 L CB 0.676 42.041 42.059 -1.156 0.000 1.205 21 L HN 0.386 nan 8.230 nan 0.000 0.422 22 N N 3.731 122.380 118.700 -0.085 0.000 2.361 22 N HA 0.817 5.579 4.740 0.038 0.000 0.302 22 N C -0.625 174.968 175.510 0.139 0.000 1.074 22 N CA -0.305 52.768 53.050 0.038 0.000 0.850 22 N CB 2.596 41.092 38.487 0.016 0.000 1.228 22 N HN 0.374 nan 8.380 nan 0.000 0.491 23 L N -1.654 119.635 121.223 0.109 0.000 2.464 23 L HA 0.661 5.024 4.340 0.038 0.000 0.266 23 L C 0.738 177.634 176.870 0.043 0.000 0.965 23 L CA -0.389 54.502 54.840 0.085 0.000 0.833 23 L CB 0.116 42.224 42.059 0.082 0.000 1.296 23 L HN 0.830 nan 8.230 nan 0.000 0.405 24 D N 1.148 121.564 120.400 0.027 0.000 2.689 24 D HA 0.291 4.954 4.640 0.038 0.000 0.237 24 D C 2.364 178.674 176.300 0.017 0.000 1.148 24 D CA 1.952 55.962 54.000 0.016 0.000 0.656 24 D CB -1.540 39.266 40.800 0.010 0.000 1.050 24 D HN 3.041 nan 8.370 nan 0.000 0.426 25 G N -2.729 106.083 108.800 0.020 0.000 2.196 25 G HA2 0.268 4.251 3.960 0.038 0.000 0.268 25 G HA3 0.268 4.251 3.960 0.038 0.000 0.268 25 G C 0.644 175.553 174.900 0.015 0.000 0.975 25 G CA 2.102 47.212 45.100 0.016 0.000 0.648 25 G HN 2.233 nan 8.290 nan 0.000 0.538 26 K N 0.147 120.558 120.400 0.020 0.000 2.207 26 K HA 0.815 5.157 4.320 0.038 0.000 0.255 26 K C 0.131 176.743 176.600 0.020 0.000 0.941 26 K CA 0.218 56.515 56.287 0.017 0.000 0.825 26 K CB 1.069 33.579 32.500 0.017 0.000 1.119 26 K HN 0.532 nan 8.250 nan 0.000 0.430 27 T N 2.433 116.992 114.554 0.008 0.000 2.738 27 T HA 0.248 4.621 4.350 0.038 0.000 0.293 27 T C 1.543 176.248 174.700 0.007 0.000 0.913 27 T CA 0.170 62.268 62.100 -0.004 0.000 1.103 27 T CB 0.279 69.138 68.868 -0.014 0.000 0.880 27 T HN 0.675 nan 8.240 nan 0.000 0.526 28 V N 0.970 120.896 119.914 0.021 0.000 2.992 28 V HA 0.636 4.778 4.120 0.038 0.000 0.250 28 V C 0.770 176.879 176.094 0.025 0.000 1.090 28 V CA 0.447 62.775 62.300 0.045 0.000 1.101 28 V CB -0.750 31.140 31.823 0.112 0.000 0.743 28 V HN 0.901 nan 8.190 nan 0.000 0.468 29 A N 0.603 123.407 122.820 -0.027 0.000 2.604 29 A HA 0.844 5.187 4.320 0.038 0.000 0.295 29 A C -1.032 176.501 177.584 -0.085 0.000 1.067 29 A CA -0.430 51.581 52.037 -0.043 0.000 0.683 29 A CB 1.760 20.732 19.000 -0.047 0.000 1.281 29 A HN 0.841 nan 8.150 nan 0.000 0.407 30 I N -1.527 119.019 120.570 -0.039 0.000 2.934 30 I HA 0.938 5.130 4.170 0.038 0.000 0.306 30 I C -0.191 175.933 176.117 0.011 0.000 1.110 30 I CA -0.811 60.471 61.300 -0.030 0.000 1.019 30 I CB 1.845 39.845 38.000 0.000 0.000 1.227 30 I HN 1.467 nan 8.210 nan 0.000 0.434 31 C N 1.360 120.673 119.300 0.022 0.000 3.263 31 C HA 0.804 5.287 4.460 0.038 0.000 0.369 31 C C -0.658 174.368 174.990 0.059 0.000 1.634 31 C CA -0.723 58.339 59.018 0.073 0.000 1.143 31 C CB 1.014 28.805 27.740 0.086 0.000 1.910 31 C HN 1.131 nan 8.230 nan 0.000 0.425 32 C N 1.173 120.520 119.300 0.078 0.000 2.719 32 C HA 0.997 5.480 4.460 0.038 0.000 0.327 32 C C 0.299 175.312 174.990 0.038 0.000 1.238 32 C CA 0.355 59.399 59.018 0.044 0.000 1.727 32 C CB 1.148 28.917 27.740 0.048 0.000 2.256 32 C HN 1.459 nan 8.230 nan 0.000 0.489 33 A N 0.720 123.548 122.820 0.013 0.000 2.353 33 A HA 0.710 5.053 4.320 0.038 0.000 0.299 33 A C -0.505 177.166 177.584 0.145 0.000 1.089 33 A CA -0.103 51.945 52.037 0.018 0.000 0.736 33 A CB 0.714 19.616 19.000 -0.163 0.000 1.195 33 A HN 0.804 nan 8.150 nan 0.000 0.447 34 T N 2.371 117.018 114.554 0.154 0.000 2.781 34 T HA 0.506 4.878 4.350 0.038 0.000 0.305 34 T C 0.751 175.497 174.700 0.076 0.000 1.001 34 T CA 0.237 62.416 62.100 0.131 0.000 0.950 34 T CB 0.956 69.887 68.868 0.105 0.000 0.955 34 T HN 1.000 nan 8.240 nan 0.000 0.471 35 G N 1.398 110.187 108.800 -0.017 0.000 2.380 35 G HA2 0.343 4.326 3.960 0.038 0.000 0.242 35 G HA3 0.343 4.326 3.960 0.038 0.000 0.242 35 G C 1.068 175.817 174.900 -0.251 0.000 1.298 35 G CA -0.420 44.385 45.100 -0.491 0.000 0.878 35 G HN 0.711 nan 8.290 nan 0.000 0.542 36 V N 0.279 119.983 119.914 -0.350 0.000 3.484 36 V HA 0.639 4.782 4.120 0.038 0.000 0.252 36 V C 0.293 176.397 176.094 0.016 0.000 1.282 36 V CA 0.674 62.909 62.300 -0.108 0.000 1.104 36 V CB -1.132 30.623 31.823 -0.112 0.000 0.868 36 V HN 1.108 nan 8.190 nan 0.000 0.457 37 F N -2.649 117.195 119.950 -0.176 0.000 2.829 37 F HA 0.779 5.328 4.527 0.037 0.000 0.319 37 F C 0.537 176.243 175.800 -0.156 0.000 1.153 37 F CA -0.598 57.322 58.000 -0.133 0.000 0.912 37 F CB 0.216 39.156 39.000 -0.101 0.000 1.292 37 F HN 0.641 nan 8.300 nan 0.000 0.447 38 G N 1.637 110.534 108.800 0.162 0.000 2.698 38 G HA2 -0.206 3.777 3.960 0.038 0.000 0.337 38 G HA3 -0.206 3.777 3.960 0.038 0.000 0.337 38 G C 0.593 175.427 174.900 -0.111 0.000 1.286 38 G CA 1.868 47.012 45.100 0.073 0.000 1.000 38 G HN 2.190 nan 8.290 nan 0.000 0.547 39 T N -2.113 112.366 114.554 -0.124 0.000 3.308 39 T HA 0.733 5.106 4.350 0.038 0.000 0.270 39 T C 0.143 174.725 174.700 -0.197 0.000 0.992 39 T CA 0.957 62.996 62.100 -0.101 0.000 0.931 39 T CB 0.605 69.513 68.868 0.066 0.000 1.142 39 T HN 1.777 nan 8.240 nan 0.000 0.525 40 A N 1.476 123.946 122.820 -0.583 0.000 2.276 40 A HA 0.755 5.098 4.320 0.038 0.000 0.316 40 A C -1.212 175.923 177.584 -0.749 0.000 1.229 40 A CA -0.717 50.917 52.037 -0.671 0.000 0.851 40 A CB 0.595 18.800 19.000 -1.325 0.000 1.165 40 A HN 0.538 nan 8.150 nan 0.000 0.513 41 Y N 1.294 121.395 120.300 -0.333 0.000 2.462 41 Y HA 0.490 5.062 4.550 0.037 0.000 0.346 41 Y C 0.002 175.781 175.900 -0.203 0.000 0.976 41 Y CA -0.687 57.264 58.100 -0.247 0.000 1.044 41 Y CB 1.805 40.125 38.460 -0.233 0.000 1.230 41 Y HN 0.556 nan 8.280 nan 0.000 0.455 42 L N 4.547 125.780 121.223 0.016 0.000 2.349 42 L HA 0.649 5.012 4.340 0.038 0.000 0.275 42 L C -0.220 176.652 176.870 0.003 0.000 1.115 42 L CA -0.637 54.221 54.840 0.030 0.000 0.820 42 L CB 0.586 42.692 42.059 0.078 0.000 1.135 42 L HN 0.548 nan 8.230 nan 0.000 0.445 43 V N 1.368 121.251 119.914 -0.052 0.000 3.159 43 V HA 0.615 4.758 4.120 0.038 0.000 0.308 43 V C -2.804 173.294 176.094 0.006 0.000 1.190 43 V CA -2.612 59.620 62.300 -0.113 0.000 1.037 43 V CB 1.913 33.409 31.823 -0.545 0.000 1.060 43 V HN 0.463 nan 8.190 nan 0.000 0.437 44 P HA 0.338 nan 4.420 nan 0.000 0.276 44 P C 0.480 177.831 177.300 0.085 0.000 1.264 44 P CA -0.088 63.059 63.100 0.079 0.000 0.769 44 P CB 0.769 32.424 31.700 -0.075 0.000 0.840 45 R N 4.597 125.199 120.500 0.170 0.000 2.083 45 R HA -0.221 4.141 4.340 0.038 0.000 0.237 45 R C 2.067 178.477 176.300 0.183 0.000 1.137 45 R CA 1.809 58.026 56.100 0.195 0.000 0.951 45 R CB -0.631 29.796 30.300 0.212 0.000 0.851 45 R HN 0.647 nan 8.270 nan 0.000 0.434 46 H N 0.034 119.203 119.070 0.165 0.000 2.426 46 H HA -0.149 4.430 4.556 0.038 0.000 0.298 46 H C 1.944 177.357 175.328 0.142 0.000 1.107 46 H CA 1.567 57.695 56.048 0.133 0.000 1.298 46 H CB -0.532 29.292 29.762 0.103 0.000 1.377 46 H HN 0.324 nan 8.280 nan 0.000 0.519 47 L N -0.879 120.154 121.223 -0.317 0.000 2.209 47 L HA 0.007 4.369 4.340 0.038 0.000 0.207 47 L C 1.855 178.694 176.870 -0.052 0.000 1.094 47 L CA 0.496 55.238 54.840 -0.165 0.000 0.790 47 L CB -0.216 41.662 42.059 -0.301 0.000 0.932 47 L HN 0.067 nan 8.230 nan 0.000 0.447 48 F N -0.244 119.724 119.950 0.030 0.000 2.776 48 F HA 0.161 4.710 4.527 0.037 0.000 0.300 48 F C 2.082 177.963 175.800 0.136 0.000 1.116 48 F CA 0.212 58.287 58.000 0.124 0.000 1.375 48 F CB -0.169 38.858 39.000 0.044 0.000 1.109 48 F HN -0.072 nan 8.300 nan 0.000 0.585 49 A N -0.223 122.724 122.820 0.212 0.000 2.291 49 A HA 0.257 4.599 4.320 0.038 0.000 0.220 49 A C 0.418 178.041 177.584 0.065 0.000 1.262 49 A CA 0.269 52.388 52.037 0.137 0.000 0.867 49 A CB -0.639 18.432 19.000 0.118 0.000 0.888 49 A HN 0.151 nan 8.150 nan 0.000 0.487 50 E N -1.605 118.618 120.200 0.038 0.000 2.378 50 E HA 0.687 5.060 4.350 0.038 0.000 0.265 50 E C -0.230 176.194 176.600 -0.292 0.000 0.932 50 E CA -0.284 56.028 56.400 -0.147 0.000 0.795 50 E CB 1.487 31.050 29.700 -0.229 0.000 1.296 50 E HN 0.605 nan 8.360 nan 0.000 0.438 51 K N 0.155 120.256 120.400 -0.499 0.000 2.156 51 K HA 0.772 5.115 4.320 0.038 0.000 0.254 51 K C -1.227 174.881 176.600 -0.820 0.000 0.950 51 K CA -0.637 55.389 56.287 -0.436 0.000 0.849 51 K CB 0.903 33.280 32.500 -0.205 0.000 1.100 51 K HN 0.554 nan 8.250 nan 0.000 0.434 52 Y N -0.378 119.904 120.300 -0.030 0.000 2.615 52 Y HA 0.302 4.874 4.550 0.038 0.000 0.341 52 Y C 0.563 176.455 175.900 -0.014 0.000 1.089 52 Y CA -1.093 56.987 58.100 -0.033 0.000 1.049 52 Y CB 2.394 40.820 38.460 -0.057 0.000 1.296 52 Y HN 0.692 nan 8.280 nan 0.000 0.470 53 D N 0.322 120.811 120.400 0.148 0.000 2.213 53 D HA 0.006 4.669 4.640 0.038 0.000 0.205 53 D C 0.123 176.474 176.300 0.086 0.000 0.961 53 D CA 1.213 55.262 54.000 0.081 0.000 0.853 53 D CB 0.602 41.434 40.800 0.054 0.000 0.967 53 D HN 0.385 nan 8.370 nan 0.000 0.496 54 K N -0.073 120.388 120.400 0.102 0.000 2.546 54 K HA 0.359 4.702 4.320 0.038 0.000 0.264 54 K C -1.683 174.941 176.600 0.041 0.000 0.937 54 K CA -0.584 55.745 56.287 0.071 0.000 0.833 54 K CB 1.950 34.474 32.500 0.041 0.000 1.378 54 K HN -0.292 nan 8.250 nan 0.000 0.432 58 D N 4.068 124.425 120.400 -0.071 0.000 2.708 58 D HA -0.119 4.543 4.640 0.038 0.000 0.236 58 D C 1.260 177.544 176.300 -0.027 0.000 1.146 58 D CA 2.681 56.656 54.000 -0.042 0.000 0.662 58 D CB -0.849 39.930 40.800 -0.035 0.000 1.059 58 D HN 1.581 nan 8.370 nan 0.000 0.428 59 G N -0.275 108.510 108.800 -0.026 0.000 2.217 59 G HA2 -0.368 3.614 3.960 0.038 0.000 0.246 59 G HA3 -0.368 3.614 3.960 0.038 0.000 0.246 59 G C 0.403 175.297 174.900 -0.010 0.000 0.990 59 G CA 0.331 45.422 45.100 -0.015 0.000 0.627 59 G HN 0.669 nan 8.290 nan 0.000 0.522 60 R N 1.207 121.699 120.500 -0.014 0.000 2.216 60 R HA 0.664 5.026 4.340 0.038 0.000 0.332 60 R C 0.840 177.141 176.300 0.002 0.000 1.056 60 R CA 0.408 56.507 56.100 -0.002 0.000 0.901 60 R CB 0.295 30.593 30.300 -0.003 0.000 1.039 60 R HN 0.519 nan 8.270 nan 0.000 0.456 64 D N 0.597 120.935 120.400 -0.103 0.000 2.384 64 D HA -0.024 4.639 4.640 0.038 0.000 0.222 64 D C 1.701 177.702 176.300 -0.498 0.000 0.976 64 D CA 1.039 54.728 54.000 -0.519 0.000 0.915 64 D CB -0.282 40.372 40.800 -0.244 0.000 0.896 64 D HN 0.622 nan 8.370 nan 0.000 0.523 65 S N -1.306 114.274 115.700 -0.201 0.000 2.593 65 S HA 0.017 4.509 4.470 0.038 0.000 0.217 65 S C 1.035 175.667 174.600 0.052 0.000 0.966 65 S CA -0.300 57.856 58.200 -0.073 0.000 0.914 65 S CB 0.125 63.308 63.200 -0.028 0.000 0.776 65 S HN 0.072 nan 8.310 nan 0.000 0.523 66 D N 0.585 120.980 120.400 -0.009 0.000 2.360 66 D HA 0.218 4.881 4.640 0.038 0.000 0.210 66 D C 0.012 176.375 176.300 0.106 0.000 1.047 66 D CA 0.380 54.481 54.000 0.169 0.000 0.854 66 D CB 0.434 41.339 40.800 0.176 0.000 0.936 66 D HN 0.710 nan 8.370 nan 0.000 0.514 67 Y N -1.534 118.710 120.300 -0.093 0.000 2.725 67 Y HA 0.551 5.124 4.550 0.039 0.000 0.333 67 Y C -1.191 174.578 175.900 -0.218 0.000 1.242 67 Y CA -1.590 56.304 58.100 -0.343 0.000 1.059 67 Y CB 1.040 39.419 38.460 -0.135 0.000 1.306 67 Y HN -0.374 nan 8.280 nan 0.000 0.454 68 R N 1.331 121.888 120.500 0.096 0.000 2.621 68 R HA 0.808 5.171 4.340 0.038 0.000 0.292 68 R C -2.213 174.194 176.300 0.179 0.000 0.969 68 R CA -0.938 55.211 56.100 0.082 0.000 0.887 68 R CB 2.278 32.594 30.300 0.026 0.000 1.180 68 R HN 0.726 nan 8.270 nan 0.000 0.450 69 V N 5.197 125.138 119.914 0.045 0.000 2.384 69 V HA 0.476 4.619 4.120 0.038 0.000 0.287 69 V C -0.781 175.209 176.094 -0.173 0.000 1.020 69 V CA -0.493 61.832 62.300 0.042 0.000 0.850 69 V CB 1.162 33.058 31.823 0.121 0.000 0.987 69 V HN 0.559 nan 8.190 nan 0.000 0.436 70 F N 2.352 122.228 119.950 -0.123 0.000 2.458 70 F HA 0.589 5.139 4.527 0.038 0.000 0.330 70 F C 0.645 176.275 175.800 -0.285 0.000 1.082 70 F CA -0.669 57.188 58.000 -0.238 0.000 0.995 70 F CB 1.423 40.200 39.000 -0.372 0.000 1.170 70 F HN 0.432 nan 8.300 nan 0.000 0.478 71 E N 1.029 121.145 120.200 -0.140 0.000 2.264 71 E HA 0.587 4.960 4.350 0.038 0.000 0.260 71 E C -1.574 174.830 176.600 -0.327 0.000 0.961 71 E CA -0.827 55.496 56.400 -0.127 0.000 0.834 71 E CB 1.938 31.634 29.700 -0.007 0.000 1.230 71 E HN 0.342 nan 8.360 nan 0.000 0.412 72 F N 0.117 120.115 119.950 0.079 0.000 2.551 72 F HA 0.567 5.118 4.527 0.040 0.000 0.316 72 F C 0.680 176.520 175.800 0.067 0.000 1.089 72 F CA -0.340 57.702 58.000 0.069 0.000 0.915 72 F CB 1.962 40.999 39.000 0.061 0.000 1.186 72 F HN 0.547 nan 8.300 nan 0.000 0.456 83 S N 1.975 117.775 115.700 0.166 0.000 2.572 83 S HA 0.154 4.647 4.470 0.038 0.000 0.279 83 S C 0.775 175.492 174.600 0.196 0.000 1.341 83 S CA 0.475 58.779 58.200 0.173 0.000 1.043 83 S CB 0.719 64.024 63.200 0.176 0.000 0.887 83 S HN 0.753 nan 8.310 nan 0.000 0.516 84 D N 2.404 122.922 120.400 0.198 0.000 2.349 84 D HA 0.244 4.907 4.640 0.038 0.000 0.224 84 D C 0.258 176.694 176.300 0.226 0.000 1.029 84 D CA 0.273 54.411 54.000 0.231 0.000 0.879 84 D CB -0.036 40.910 40.800 0.243 0.000 0.906 84 D HN 0.594 nan 8.370 nan 0.000 0.528 85 A N 0.171 123.115 122.820 0.205 0.000 2.260 85 A HA 0.739 5.082 4.320 0.038 0.000 0.308 85 A C -0.098 177.654 177.584 0.281 0.000 1.254 85 A CA -0.338 51.813 52.037 0.191 0.000 0.874 85 A CB 0.865 19.941 19.000 0.126 0.000 1.153 85 A HN 0.229 nan 8.150 nan 0.000 0.527 86 A N 2.094 125.048 122.820 0.224 0.000 2.387 86 A HA 0.850 5.193 4.320 0.038 0.000 0.303 86 A C -0.756 176.924 177.584 0.159 0.000 1.145 86 A CA -0.497 51.673 52.037 0.222 0.000 0.801 86 A CB 1.047 20.116 19.000 0.115 0.000 1.342 86 A HN 1.194 nan 8.150 nan 0.000 0.440 90 L N 4.093 125.347 121.223 0.052 0.000 2.349 90 L HA 0.486 4.849 4.340 0.038 0.000 0.275 90 L C 1.555 178.438 176.870 0.021 0.000 1.115 90 L CA -0.608 54.258 54.840 0.042 0.000 0.820 90 L CB 0.551 42.673 42.059 0.106 0.000 1.135 90 L HN 0.728 nan 8.230 nan 0.000 0.445 91 H N 2.353 121.512 119.070 0.148 0.000 2.395 91 H HA 0.108 4.687 4.556 0.038 0.000 0.299 91 H C 0.284 175.667 175.328 0.092 0.000 1.070 91 H CA 0.992 57.105 56.048 0.109 0.000 1.356 91 H CB 0.243 30.056 29.762 0.085 0.000 1.401 91 H HN 0.521 nan 8.280 nan 0.000 0.524 92 R N -0.931 119.689 120.500 0.199 0.000 2.808 92 R HA 0.563 4.925 4.340 0.038 0.000 0.272 92 R C -0.415 175.953 176.300 0.112 0.000 0.995 92 R CA -0.323 55.859 56.100 0.137 0.000 0.917 92 R CB 2.959 33.330 30.300 0.119 0.000 1.217 92 R HN 0.315 nan 8.270 nan 0.000 0.471 93 G N 0.802 109.658 108.800 0.093 0.000 2.359 93 G HA2 -0.055 3.928 3.960 0.038 0.000 0.314 93 G HA3 -0.055 3.928 3.960 0.038 0.000 0.314 93 G C -1.712 173.237 174.900 0.082 0.000 1.364 93 G CA -1.134 44.019 45.100 0.087 0.000 0.978 93 G HN 0.415 nan 8.290 nan 0.000 0.615 94 N N 0.936 119.683 118.700 0.078 0.000 2.518 94 N HA 0.536 5.299 4.740 0.038 0.000 0.266 94 N C 0.768 176.317 175.510 0.065 0.000 1.196 94 N CA 0.572 53.661 53.050 0.064 0.000 0.947 94 N CB 1.086 39.607 38.487 0.057 0.000 1.098 94 N HN 1.073 nan 8.380 nan 0.000 0.450 95 K N 0.469 120.893 120.400 0.040 0.000 2.258 95 K HA 0.455 4.797 4.320 0.038 0.000 0.264 95 K C 0.514 177.108 176.600 -0.009 0.000 1.007 95 K CA -0.611 55.683 56.287 0.012 0.000 0.941 95 K CB 0.098 32.611 32.500 0.022 0.000 0.966 95 K HN 0.518 nan 8.250 nan 0.000 0.480 96 V N -1.334 118.539 119.914 -0.069 0.000 3.193 96 V HA 0.677 4.820 4.120 0.038 0.000 0.320 96 V C 0.043 176.118 176.094 -0.032 0.000 1.112 96 V CA -1.525 60.730 62.300 -0.076 0.000 1.026 96 V CB 1.651 33.350 31.823 -0.207 0.000 1.128 96 V HN 0.807 nan 8.190 nan 0.000 0.452 97 R N 1.800 122.294 120.500 -0.010 0.000 2.442 97 R HA 0.193 4.555 4.340 0.038 0.000 0.291 97 R C -0.280 176.053 176.300 0.054 0.000 1.069 97 R CA -0.083 56.033 56.100 0.026 0.000 1.022 97 R CB 0.223 30.542 30.300 0.033 0.000 0.976 97 R HN 0.956 nan 8.270 nan 0.000 0.443 98 D N 4.134 124.582 120.400 0.080 0.000 2.346 98 D HA -0.001 4.662 4.640 0.038 0.000 0.260 98 D C 0.883 177.270 176.300 0.146 0.000 1.252 98 D CA -0.039 54.034 54.000 0.122 0.000 0.895 98 D CB 0.427 41.279 40.800 0.087 0.000 1.097 98 D HN 0.576 nan 8.370 nan 0.000 0.489 99 I N 0.970 121.662 120.570 0.204 0.000 3.936 99 I HA 0.106 4.298 4.170 0.038 0.000 0.330 99 I C 1.617 177.966 176.117 0.386 0.000 1.509 99 I CA -0.422 61.070 61.300 0.319 0.000 1.126 99 I CB 0.094 38.281 38.000 0.311 0.000 1.115 99 I HN 0.166 nan 8.210 nan 0.000 0.424 100 T N -0.029 114.672 114.554 0.245 0.000 2.849 100 T HA -0.231 4.141 4.350 0.038 0.000 0.270 100 T C 1.737 176.554 174.700 0.195 0.000 1.066 100 T CA 1.872 64.079 62.100 0.178 0.000 1.130 100 T CB -0.479 68.386 68.868 -0.005 0.000 0.864 100 T HN 0.722 nan 8.240 nan 0.000 0.481 101 K N 0.402 120.829 120.400 0.044 0.000 2.362 101 K HA -0.103 4.240 4.320 0.038 0.000 0.200 101 K C 1.696 178.208 176.600 -0.146 0.000 1.046 101 K CA 1.130 57.356 56.287 -0.102 0.000 0.952 101 K CB -0.361 31.994 32.500 -0.243 0.000 0.753 101 K HN 0.452 nan 8.250 nan 0.000 0.466 102 H N -0.500 118.674 119.070 0.174 0.000 2.539 102 H HA 0.157 4.736 4.556 0.038 0.000 0.267 102 H C -0.043 175.318 175.328 0.056 0.000 0.982 102 H CA 0.034 56.133 56.048 0.084 0.000 1.146 102 H CB -0.046 29.721 29.762 0.008 0.000 1.382 102 H HN 0.078 nan 8.280 nan 0.000 0.577 103 F N 0.738 120.767 119.950 0.131 0.000 2.348 103 F HA 0.378 4.929 4.527 0.040 0.000 0.308 103 F C 1.067 176.891 175.800 0.040 0.000 1.175 103 F CA -0.356 57.723 58.000 0.131 0.000 1.080 103 F CB 0.757 39.798 39.000 0.069 0.000 1.341 103 F HN -0.191 nan 8.300 nan 0.000 0.518 104 R N 0.103 120.706 120.500 0.171 0.000 2.855 104 R HA 0.285 4.648 4.340 0.038 0.000 0.266 104 R C -0.521 175.754 176.300 -0.043 0.000 1.034 104 R CA -0.567 55.491 56.100 -0.069 0.000 0.944 104 R CB 1.493 31.532 30.300 -0.436 0.000 1.219 104 R HN 0.544 nan 8.270 nan 0.000 0.474 105 D N -0.170 120.177 120.400 -0.088 0.000 2.470 105 D HA 0.022 4.685 4.640 0.038 0.000 0.238 105 D C -0.061 176.186 176.300 -0.088 0.000 1.054 105 D CA 1.013 54.975 54.000 -0.063 0.000 0.896 105 D CB 0.973 41.745 40.800 -0.047 0.000 1.118 105 D HN 0.577 nan 8.370 nan 0.000 0.497 106 T N -0.440 114.035 114.554 -0.131 0.000 2.963 106 T HA 0.775 5.148 4.350 0.038 0.000 0.328 106 T C -0.618 173.954 174.700 -0.213 0.000 1.048 106 T CA -0.772 61.250 62.100 -0.131 0.000 1.033 106 T CB 1.720 70.535 68.868 -0.088 0.000 1.010 106 T HN 0.036 nan 8.240 nan 0.000 0.469 107 A N 2.111 124.778 122.820 -0.255 0.000 2.498 107 A HA 1.101 5.444 4.320 0.038 0.000 0.298 107 A C 0.010 177.457 177.584 -0.228 0.000 1.075 107 A CA -0.896 50.920 52.037 -0.369 0.000 0.714 107 A CB 1.576 20.094 19.000 -0.804 0.000 1.299 107 A HN 1.402 nan 8.150 nan 0.000 0.407 111 K N 0.681 121.219 120.400 0.229 0.000 2.472 111 K HA 0.064 4.407 4.320 0.038 0.000 0.280 111 K C 0.828 177.508 176.600 0.134 0.000 1.028 111 K CA 1.974 58.368 56.287 0.179 0.000 1.045 111 K CB 0.034 32.626 32.500 0.154 0.000 0.902 111 K HN 0.792 nan 8.250 nan 0.000 0.478 112 G N 2.425 111.297 108.800 0.121 0.000 2.199 112 G HA2 -0.304 3.679 3.960 0.038 0.000 0.254 112 G HA3 -0.304 3.679 3.960 0.038 0.000 0.254 112 G C 0.172 175.128 174.900 0.094 0.000 0.982 112 G CA 0.450 45.606 45.100 0.093 0.000 0.632 112 G HN 0.844 nan 8.290 nan 0.000 0.529 113 T N 0.942 115.567 114.554 0.119 0.000 2.918 113 T HA 0.542 4.915 4.350 0.038 0.000 0.302 113 T C -1.678 173.080 174.700 0.096 0.000 1.045 113 T CA -0.687 61.475 62.100 0.104 0.000 1.114 113 T CB 1.833 70.773 68.868 0.120 0.000 0.965 113 T HN 0.319 nan 8.240 nan 0.000 0.540 114 P HA 0.215 nan 4.420 nan 0.000 0.265 114 P C -0.833 176.472 177.300 0.008 0.000 1.193 114 P CA -0.278 62.838 63.100 0.026 0.000 0.765 114 P CB 0.627 32.328 31.700 0.002 0.000 0.823 115 V N 3.835 123.736 119.914 -0.021 0.000 2.823 115 V HA 0.439 4.582 4.120 0.038 0.000 0.312 115 V C 0.103 176.081 176.094 -0.194 0.000 1.072 115 V CA -0.769 61.474 62.300 -0.095 0.000 0.937 115 V CB 2.580 34.344 31.823 -0.099 0.000 1.013 115 V HN 0.303 nan 8.190 nan 0.000 0.430 116 V N 1.941 121.665 119.914 -0.316 0.000 2.577 116 V HA 0.782 4.925 4.120 0.038 0.000 0.303 116 V C 0.325 175.992 176.094 -0.712 0.000 1.042 116 V CA -0.341 61.700 62.300 -0.432 0.000 0.872 116 V CB 2.017 33.653 31.823 -0.312 0.000 0.998 116 V HN 1.009 nan 8.190 nan 0.000 0.423 117 G N 2.935 110.952 108.800 -1.305 0.000 2.379 117 G HA2 0.614 4.596 3.960 0.038 0.000 0.327 117 G HA3 0.614 4.596 3.960 0.038 0.000 0.327 117 G C -1.091 173.218 174.900 -0.985 0.000 1.145 117 G CA -0.483 43.573 45.100 -1.740 0.000 0.905 117 G HN 0.550 nan 8.290 nan 0.000 0.466 118 V N 2.628 122.224 119.914 -0.530 0.000 2.357 118 V HA 0.483 4.626 4.120 0.038 0.000 0.284 118 V C -0.209 175.760 176.094 -0.209 0.000 1.018 118 V CA -0.569 61.544 62.300 -0.310 0.000 0.841 118 V CB 1.171 32.860 31.823 -0.223 0.000 0.991 118 V HN 0.515 nan 8.190 nan 0.000 0.437 119 V N 4.072 123.860 119.914 -0.209 0.000 2.735 119 V HA 0.635 4.778 4.120 0.038 0.000 0.310 119 V C -0.548 175.457 176.094 -0.149 0.000 1.061 119 V CA -0.652 61.529 62.300 -0.199 0.000 0.913 119 V CB 2.391 33.955 31.823 -0.431 0.000 1.005 119 V HN 0.855 nan 8.190 nan 0.000 0.428 120 N N 3.280 121.922 118.700 -0.097 0.000 2.594 120 N HA 0.379 5.142 4.740 0.038 0.000 0.280 120 N C -1.322 174.164 175.510 -0.039 0.000 1.156 120 N CA -0.362 52.650 53.050 -0.064 0.000 0.831 120 N CB 1.345 39.807 38.487 -0.043 0.000 1.379 120 N HN 0.945 nan 8.380 nan 0.000 0.536 121 N N 0.723 119.404 118.700 -0.031 0.000 2.902 121 N HA 0.540 5.303 4.740 0.038 0.000 0.268 121 N C 0.258 175.769 175.510 0.002 0.000 1.450 121 N CA -0.503 52.545 53.050 -0.002 0.000 0.819 121 N CB 0.317 38.824 38.487 0.033 0.000 1.540 121 N HN 0.074 nan 8.380 nan 0.000 0.545 122 A N -1.087 121.737 122.820 0.007 0.000 2.167 122 A HA -0.045 4.298 4.320 0.038 0.000 0.214 122 A C 1.354 178.947 177.584 0.016 0.000 1.151 122 A CA 1.551 53.591 52.037 0.005 0.000 0.735 122 A CB -0.914 18.084 19.000 -0.003 0.000 0.802 122 A HN 0.790 nan 8.150 nan 0.000 0.467 123 D N -0.221 120.200 120.400 0.035 0.000 2.146 123 D HA -0.096 4.567 4.640 0.038 0.000 0.209 123 D C 1.691 178.020 176.300 0.047 0.000 0.973 123 D CA 2.224 56.252 54.000 0.047 0.000 0.860 123 D CB 0.001 40.846 40.800 0.075 0.000 1.015 123 D HN 0.375 nan 8.370 nan 0.000 0.465 124 V N -2.923 117.026 119.914 0.057 0.000 3.578 124 V HA 0.582 4.725 4.120 0.038 0.000 0.290 124 V C 1.278 177.374 176.094 0.004 0.000 1.376 124 V CA 0.456 62.781 62.300 0.041 0.000 1.083 124 V CB -0.338 31.528 31.823 0.072 0.000 0.911 124 V HN 0.387 nan 8.190 nan 0.000 0.433 125 G N 1.712 110.509 108.800 -0.005 0.000 2.539 125 G HA2 -0.287 3.695 3.960 0.038 0.000 0.256 125 G HA3 -0.287 3.695 3.960 0.038 0.000 0.256 125 G C -0.097 174.779 174.900 -0.041 0.000 1.233 125 G CA 0.185 45.274 45.100 -0.019 0.000 0.936 125 G HN 0.702 nan 8.290 nan 0.000 0.571 126 R N -0.093 120.381 120.500 -0.042 0.000 2.296 126 R HA 0.566 4.928 4.340 0.038 0.000 0.323 126 R C 0.121 176.379 176.300 -0.070 0.000 1.067 126 R CA 0.000 56.065 56.100 -0.059 0.000 0.946 126 R CB 0.607 30.878 30.300 -0.048 0.000 0.991 126 R HN 0.627 nan 8.270 nan 0.000 0.448 127 L N 3.534 124.694 121.223 -0.106 0.000 2.434 127 L HA 0.552 4.915 4.340 0.038 0.000 0.260 127 L C -1.426 175.363 176.870 -0.135 0.000 0.983 127 L CA -0.889 53.887 54.840 -0.106 0.000 0.820 127 L CB 1.922 43.909 42.059 -0.120 0.000 1.361 127 L HN 0.468 nan 8.230 nan 0.000 0.410 128 I N 4.629 125.138 120.570 -0.101 0.000 2.410 128 I HA 0.330 4.522 4.170 0.038 0.000 0.286 128 I C -0.519 175.560 176.117 -0.062 0.000 1.009 128 I CA -0.329 60.878 61.300 -0.155 0.000 1.111 128 I CB 1.269 39.184 38.000 -0.143 0.000 1.262 128 I HN 0.474 nan 8.210 nan 0.000 0.443 129 F N 3.981 123.850 119.950 -0.135 0.000 2.470 129 F HA 0.803 5.349 4.527 0.032 0.000 0.329 129 F C 0.173 175.919 175.800 -0.090 0.000 1.072 129 F CA -0.950 57.002 58.000 -0.079 0.000 0.989 129 F CB 1.369 40.357 39.000 -0.019 0.000 1.193 129 F HN 0.342 nan 8.300 nan 0.000 0.481 130 S N 0.700 116.531 115.700 0.219 0.000 2.568 130 S HA 0.941 5.434 4.470 0.038 0.000 0.302 130 S C -0.385 174.315 174.600 0.167 0.000 1.082 130 S CA 0.131 58.385 58.200 0.091 0.000 1.009 130 S CB 1.245 64.468 63.200 0.039 0.000 1.069 130 S HN 1.486 nan 8.310 nan 0.000 0.500 131 G N 1.445 110.299 108.800 0.089 0.000 2.490 131 G HA2 0.565 4.548 3.960 0.038 0.000 0.308 131 G HA3 0.565 4.548 3.960 0.038 0.000 0.308 131 G C -2.082 172.860 174.900 0.069 0.000 1.286 131 G CA -0.666 44.498 45.100 0.107 0.000 0.825 131 G HN 0.863 nan 8.290 nan 0.000 0.479 132 E N -1.113 119.143 120.200 0.094 0.000 2.356 132 E HA 0.640 5.013 4.350 0.038 0.000 0.275 132 E C -0.228 176.435 176.600 0.104 0.000 0.904 132 E CA -0.873 55.580 56.400 0.088 0.000 0.757 132 E CB 2.064 31.808 29.700 0.074 0.000 1.232 132 E HN 1.130 nan 8.360 nan 0.000 0.442 133 A N 2.524 125.423 122.820 0.132 0.000 2.561 133 A HA 0.016 4.359 4.320 0.038 0.000 0.251 133 A C 0.668 178.293 177.584 0.067 0.000 1.062 133 A CA -0.274 51.834 52.037 0.118 0.000 0.761 133 A CB 0.006 19.201 19.000 0.325 0.000 0.986 133 A HN 0.677 nan 8.150 nan 0.000 0.510 134 L N 3.076 124.285 121.223 -0.023 0.000 2.156 134 L HA 0.087 4.450 4.340 0.038 0.000 0.208 134 L C 1.423 178.320 176.870 0.045 0.000 1.095 134 L CA 2.581 57.420 54.840 -0.003 0.000 0.770 134 L CB -0.435 41.583 42.059 -0.068 0.000 0.914 134 L HN 0.992 nan 8.230 nan 0.000 0.439 135 T N -5.018 109.587 114.554 0.086 0.000 2.754 135 T HA 0.274 4.646 4.350 0.038 0.000 0.296 135 T C -0.839 174.009 174.700 0.246 0.000 1.205 135 T CA -0.648 61.543 62.100 0.151 0.000 1.009 135 T CB 0.539 69.483 68.868 0.126 0.000 1.368 135 T HN 0.014 nan 8.240 nan 0.000 0.509 136 Y N 1.467 121.848 120.300 0.135 0.000 2.336 136 Y HA 0.647 5.213 4.550 0.027 0.000 0.331 136 Y C -0.074 175.930 175.900 0.174 0.000 1.211 136 Y CA -0.096 58.090 58.100 0.143 0.000 1.346 136 Y CB 0.813 39.328 38.460 0.091 0.000 1.271 136 Y HN 0.971 nan 8.280 nan 0.000 0.538 137 K N 3.900 123.918 120.400 -0.636 0.000 2.502 137 K HA 0.342 4.685 4.320 0.038 0.000 0.257 137 K C -2.419 173.776 176.600 -0.674 0.000 0.938 137 K CA -0.643 55.387 56.287 -0.429 0.000 0.819 137 K CB 1.589 34.091 32.500 0.003 0.000 1.333 137 K HN 0.702 nan 8.250 nan 0.000 0.434 138 D N 4.201 124.379 120.400 -0.370 0.000 2.542 138 D HA 0.211 4.874 4.640 0.038 0.000 0.252 138 D C 0.576 176.814 176.300 -0.105 0.000 1.222 138 D CA -0.444 53.420 54.000 -0.226 0.000 0.895 138 D CB 1.113 41.861 40.800 -0.086 0.000 1.207 138 D HN 0.659 nan 8.370 nan 0.000 0.558 139 I N 1.359 121.866 120.570 -0.104 0.000 3.251 139 I HA 0.060 4.252 4.170 0.038 0.000 0.277 139 I C 0.852 176.948 176.117 -0.035 0.000 1.268 139 I CA -0.237 61.030 61.300 -0.055 0.000 1.449 139 I CB -0.172 37.796 38.000 -0.054 0.000 1.083 139 I HN 0.070 nan 8.210 nan 0.000 0.464 150 G N 0.831 109.667 108.800 0.059 0.000 2.284 150 G HA2 -0.229 3.753 3.960 0.038 0.000 0.261 150 G HA3 -0.229 3.753 3.960 0.038 0.000 0.261 150 G C -0.226 174.744 174.900 0.117 0.000 0.997 150 G CA 0.726 45.872 45.100 0.078 0.000 0.621 150 G HN 0.640 nan 8.290 nan 0.000 0.534 151 L N -1.202 120.091 121.223 0.118 0.000 2.354 151 L HA 0.866 5.229 4.340 0.038 0.000 0.264 151 L C -0.779 176.249 176.870 0.262 0.000 1.008 151 L CA -1.331 53.612 54.840 0.172 0.000 0.819 151 L CB 2.063 44.142 42.059 0.033 0.000 1.339 151 L HN 0.057 nan 8.230 nan 0.000 0.420 152 F N 1.614 121.640 119.950 0.127 0.000 2.562 152 F HA 0.773 5.320 4.527 0.033 0.000 0.319 152 F C -0.595 175.259 175.800 0.090 0.000 1.154 152 F CA -0.832 57.245 58.000 0.130 0.000 0.931 152 F CB 1.430 40.546 39.000 0.193 0.000 1.198 152 F HN 0.481 nan 8.300 nan 0.000 0.444 153 A N 5.441 128.028 122.820 -0.388 0.000 2.312 153 A HA 0.834 5.177 4.320 0.038 0.000 0.328 153 A C -1.922 175.257 177.584 -0.676 0.000 1.158 153 A CA -0.381 51.317 52.037 -0.566 0.000 0.821 153 A CB 0.664 19.500 19.000 -0.273 0.000 1.170 153 A HN 0.901 nan 8.150 nan 0.000 0.490 154 Y N -1.334 118.802 120.300 -0.274 0.000 2.581 154 Y HA 0.620 5.188 4.550 0.030 0.000 0.337 154 Y C -0.679 175.182 175.900 -0.066 0.000 1.108 154 Y CA -1.515 56.457 58.100 -0.213 0.000 1.033 154 Y CB 1.068 39.398 38.460 -0.217 0.000 1.318 154 Y HN 0.541 nan 8.280 nan 0.000 0.459 155 K N 1.889 122.381 120.400 0.152 0.000 2.248 155 K HA 0.854 5.197 4.320 0.038 0.000 0.281 155 K C -0.815 175.886 176.600 0.168 0.000 1.054 155 K CA -0.437 55.914 56.287 0.107 0.000 0.903 155 K CB 1.239 33.778 32.500 0.065 0.000 1.077 155 K HN 0.913 nan 8.250 nan 0.000 0.474 156 A N 1.549 124.452 122.820 0.138 0.000 2.590 156 A HA 0.596 4.939 4.320 0.038 0.000 0.294 156 A C -1.724 175.844 177.584 -0.027 0.000 1.046 156 A CA -0.877 51.223 52.037 0.106 0.000 0.684 156 A CB 1.093 20.225 19.000 0.219 0.000 1.279 156 A HN 0.653 nan 8.150 nan 0.000 0.415 157 A N 1.284 124.060 122.820 -0.073 0.000 2.269 157 A HA 0.739 5.082 4.320 0.038 0.000 0.302 157 A C 0.451 177.849 177.584 -0.310 0.000 1.266 157 A CA 0.507 52.462 52.037 -0.137 0.000 0.894 157 A CB -0.447 18.512 19.000 -0.069 0.000 1.147 157 A HN 2.080 nan 8.150 nan 0.000 0.537 158 T N 0.655 114.955 114.554 -0.423 0.000 2.907 158 T HA 0.826 5.199 4.350 0.038 0.000 0.290 158 T C -0.197 173.987 174.700 -0.861 0.000 1.066 158 T CA -0.926 60.693 62.100 -0.801 0.000 1.012 158 T CB 1.446 69.853 68.868 -0.770 0.000 1.184 158 T HN 0.702 nan 8.240 nan 0.000 0.522 159 R N -0.341 119.233 120.500 -1.543 0.000 2.912 159 R HA 0.771 5.133 4.340 0.038 0.000 0.262 159 R C -0.528 175.448 176.300 -0.541 0.000 1.057 159 R CA -1.190 54.393 56.100 -0.862 0.000 0.981 159 R CB 1.787 31.662 30.300 -0.708 0.000 1.201 159 R HN 0.902 nan 8.270 nan 0.000 0.484 160 A N 0.359 123.043 122.820 -0.226 0.000 2.488 160 A HA 0.464 4.806 4.320 0.038 0.000 0.249 160 A C 1.045 178.641 177.584 0.019 0.000 1.083 160 A CA 0.944 52.944 52.037 -0.062 0.000 0.768 160 A CB -0.312 18.670 19.000 -0.029 0.000 1.017 160 A HN 0.927 nan 8.150 nan 0.000 0.496 161 G N 0.520 109.392 108.800 0.121 0.000 2.231 161 G HA2 -0.222 3.761 3.960 0.038 0.000 0.206 161 G HA3 -0.222 3.761 3.960 0.038 0.000 0.206 161 G C 0.587 175.680 174.900 0.323 0.000 0.996 161 G CA 0.511 45.722 45.100 0.185 0.000 0.645 161 G HN 0.633 nan 8.290 nan 0.000 0.498 162 Y N 1.327 121.670 120.300 0.072 0.000 2.519 162 Y HA 0.583 5.154 4.550 0.036 0.000 0.287 162 Y C 2.277 178.312 175.900 0.225 0.000 1.128 162 Y CA -0.010 58.134 58.100 0.073 0.000 1.282 162 Y CB -0.450 37.923 38.460 -0.145 0.000 1.027 162 Y HN 0.541 nan 8.280 nan 0.000 0.551 163 A N 0.088 123.182 122.820 0.457 0.000 2.567 163 A HA 0.361 4.704 4.320 0.038 0.000 0.240 163 A C 1.658 179.400 177.584 0.263 0.000 1.053 163 A CA 1.259 53.524 52.037 0.381 0.000 0.755 163 A CB -0.781 18.405 19.000 0.309 0.000 0.978 163 A HN 0.866 nan 8.150 nan 0.000 0.507 164 G N 1.611 110.556 108.800 0.242 0.000 2.259 164 G HA2 0.021 4.004 3.960 0.038 0.000 0.217 164 G HA3 0.021 4.004 3.960 0.038 0.000 0.217 164 G C 0.926 175.915 174.900 0.150 0.000 1.001 164 G CA 0.263 45.463 45.100 0.166 0.000 0.627 164 G HN 2.002 nan 8.290 nan 0.000 0.501 165 G N 0.684 109.588 108.800 0.174 0.000 2.527 165 G HA2 0.666 4.649 3.960 0.038 0.000 0.248 165 G HA3 0.666 4.649 3.960 0.038 0.000 0.248 165 G C 0.517 175.473 174.900 0.093 0.000 1.231 165 G CA 0.842 46.002 45.100 0.099 0.000 0.838 165 G HN 1.528 nan 8.290 nan 0.000 0.570 166 A N 0.553 123.373 122.820 -0.001 0.000 2.371 166 A HA 0.549 4.892 4.320 0.038 0.000 0.257 166 A C -0.069 177.430 177.584 -0.140 0.000 1.089 166 A CA -0.243 51.769 52.037 -0.043 0.000 0.794 166 A CB 0.857 19.802 19.000 -0.092 0.000 1.029 166 A HN 0.828 nan 8.150 nan 0.000 0.488 167 V N 3.534 123.373 119.914 -0.124 0.000 2.448 167 V HA 0.384 4.526 4.120 0.038 0.000 0.295 167 V C -0.304 175.617 176.094 -0.287 0.000 1.025 167 V CA -0.245 61.930 62.300 -0.208 0.000 0.859 167 V CB 1.193 32.998 31.823 -0.030 0.000 0.988 167 V HN 0.722 nan 8.190 nan 0.000 0.431 168 L N 4.547 125.555 121.223 -0.359 0.000 2.317 168 L HA 0.958 5.321 4.340 0.038 0.000 0.281 168 L C 0.223 176.843 176.870 -0.417 0.000 1.024 168 L CA -0.322 54.262 54.840 -0.427 0.000 0.810 168 L CB 1.596 43.445 42.059 -0.350 0.000 1.240 168 L HN 0.729 nan 8.230 nan 0.000 0.427 169 A N 3.080 125.501 122.820 -0.665 0.000 2.475 169 A HA 0.891 5.233 4.320 0.038 0.000 0.281 169 A C -1.226 176.132 177.584 -0.376 0.000 1.263 169 A CA -0.755 50.995 52.037 -0.478 0.000 0.776 169 A CB 1.828 20.518 19.000 -0.516 0.000 1.347 169 A HN 0.555 nan 8.150 nan 0.000 0.443 170 K N 0.513 120.868 120.400 -0.075 0.000 2.259 170 K HA 0.505 4.848 4.320 0.038 0.000 0.249 170 K C -1.748 174.999 176.600 0.245 0.000 0.942 170 K CA -0.386 55.962 56.287 0.103 0.000 0.816 170 K CB 1.984 34.522 32.500 0.063 0.000 1.155 170 K HN 0.643 nan 8.250 nan 0.000 0.428 171 D N 0.701 121.241 120.400 0.233 0.000 2.613 171 D HA 0.328 4.990 4.640 0.038 0.000 0.312 171 D C 0.556 176.897 176.300 0.069 0.000 1.202 171 D CA 0.364 54.438 54.000 0.123 0.000 0.825 171 D CB 0.025 40.817 40.800 -0.014 0.000 1.113 171 D HN 0.797 nan 8.370 nan 0.000 0.502 172 G N 1.322 110.167 108.800 0.075 0.000 3.185 172 G HA2 -0.060 3.923 3.960 0.038 0.000 0.242 172 G HA3 -0.060 3.923 3.960 0.038 0.000 0.242 172 G C 0.743 175.674 174.900 0.053 0.000 1.754 172 G CA 0.104 45.237 45.100 0.054 0.000 1.225 172 G HN 0.994 nan 8.290 nan 0.000 0.539 173 A N -0.073 122.773 122.820 0.044 0.000 2.551 173 A HA 0.543 4.886 4.320 0.038 0.000 0.252 173 A C 0.034 177.643 177.584 0.040 0.000 1.199 173 A CA 0.905 52.964 52.037 0.036 0.000 0.972 173 A CB 0.427 19.442 19.000 0.025 0.000 1.153 173 A HN 0.412 nan 8.150 nan 0.000 0.559 174 D N 1.698 122.133 120.400 0.058 0.000 2.280 174 D HA 0.363 5.026 4.640 0.038 0.000 0.243 174 D C -0.297 176.082 176.300 0.131 0.000 1.129 174 D CA 0.562 54.607 54.000 0.075 0.000 0.848 174 D CB 1.345 42.183 40.800 0.063 0.000 1.107 174 D HN 0.052 nan 8.370 nan 0.000 0.471 175 T N 2.593 117.199 114.554 0.085 0.000 2.889 175 T HA 0.533 4.906 4.350 0.038 0.000 0.291 175 T C 0.046 174.821 174.700 0.124 0.000 0.995 175 T CA -0.391 61.734 62.100 0.042 0.000 1.092 175 T CB 0.222 69.057 68.868 -0.054 0.000 0.954 175 T HN 0.332 nan 8.240 nan 0.000 0.506 176 F N 0.079 119.964 119.950 -0.110 0.000 2.662 176 F HA 0.729 5.278 4.527 0.035 0.000 0.312 176 F C -1.489 174.174 175.800 -0.229 0.000 1.113 176 F CA -1.724 56.194 58.000 -0.136 0.000 0.951 176 F CB 0.905 39.839 39.000 -0.109 0.000 1.344 176 F HN 0.330 nan 8.300 nan 0.000 0.462 177 I N 2.756 123.151 120.570 -0.291 0.000 2.352 177 I HA 0.201 4.394 4.170 0.038 0.000 0.290 177 I C 0.520 176.389 176.117 -0.413 0.000 1.036 177 I CA -0.672 60.273 61.300 -0.593 0.000 1.336 177 I CB 1.512 38.851 38.000 -1.102 0.000 1.407 177 I HN 0.660 nan 8.210 nan 0.000 0.497 178 V N 5.539 125.225 119.914 -0.380 0.000 2.446 178 V HA 0.191 4.334 4.120 0.038 0.000 0.244 178 V C 1.202 177.363 176.094 0.112 0.000 1.039 178 V CA 1.465 63.720 62.300 -0.076 0.000 1.045 178 V CB -0.701 31.036 31.823 -0.143 0.000 0.681 178 V HN 1.075 nan 8.190 nan 0.000 0.459 179 G N -0.201 108.655 108.800 0.093 0.000 2.513 179 G HA2 0.354 4.337 3.960 0.038 0.000 0.182 179 G HA3 0.354 4.337 3.960 0.038 0.000 0.182 179 G C -0.604 174.410 174.900 0.190 0.000 1.190 179 G CA 0.158 45.399 45.100 0.234 0.000 0.987 179 G HN 0.392 nan 8.290 nan 0.000 0.479 180 T N -2.367 112.312 114.554 0.209 0.000 2.876 180 T HA 0.610 4.982 4.350 0.038 0.000 0.289 180 T C -0.365 174.483 174.700 0.247 0.000 1.014 180 T CA -0.416 61.808 62.100 0.207 0.000 0.986 180 T CB 1.922 70.899 68.868 0.182 0.000 1.021 180 T HN 0.941 nan 8.240 nan 0.000 0.458 181 H N 1.267 120.460 119.070 0.206 0.000 3.001 181 H HA 0.319 4.897 4.556 0.036 0.000 0.334 181 H C 0.739 176.134 175.328 0.112 0.000 1.034 181 H CA 0.891 57.080 56.048 0.234 0.000 1.420 181 H CB 0.689 30.646 29.762 0.325 0.000 1.405 181 H HN 0.636 nan 8.280 nan 0.000 0.593 182 S N 2.374 117.680 115.700 -0.658 0.000 2.807 182 S HA 0.528 5.021 4.470 0.038 0.000 0.247 182 S C -0.315 173.872 174.600 -0.688 0.000 1.078 182 S CA 0.264 58.159 58.200 -0.508 0.000 0.867 182 S CB 0.626 63.558 63.200 -0.448 0.000 0.797 182 S HN 0.885 nan 8.310 nan 0.000 0.515 183 A N -0.145 121.961 122.820 -1.189 0.000 2.601 183 A HA 0.773 5.116 4.320 0.038 0.000 0.291 183 A C -0.681 176.625 177.584 -0.463 0.000 1.075 183 A CA -0.138 51.519 52.037 -0.632 0.000 0.671 183 A CB 0.874 19.629 19.000 -0.407 0.000 1.277 183 A HN 0.596 nan 8.150 nan 0.000 0.417 184 G N -1.449 107.289 108.800 -0.103 0.000 2.576 184 G HA2 0.895 4.877 3.960 0.038 0.000 0.290 184 G HA3 0.895 4.877 3.960 0.038 0.000 0.290 184 G C -0.491 174.382 174.900 -0.046 0.000 1.442 184 G CA 0.236 45.322 45.100 -0.023 0.000 0.792 184 G HN 2.270 nan 8.290 nan 0.000 0.491 185 G N -0.771 108.000 108.800 -0.049 0.000 2.473 185 G HA2 0.472 4.455 3.960 0.038 0.000 0.298 185 G HA3 0.472 4.455 3.960 0.038 0.000 0.298 185 G C -0.220 174.651 174.900 -0.049 0.000 1.575 185 G CA -0.061 45.005 45.100 -0.058 0.000 0.846 185 G HN 1.301 nan 8.290 nan 0.000 0.585 186 N N -0.658 118.010 118.700 -0.052 0.000 2.710 186 N HA -0.222 4.541 4.740 0.038 0.000 0.249 186 N C 1.587 177.076 175.510 -0.035 0.000 1.059 186 N CA 2.839 55.865 53.050 -0.040 0.000 0.720 186 N CB -0.981 37.488 38.487 -0.030 0.000 0.983 186 N HN 2.425 nan 8.380 nan 0.000 0.544 187 G N -2.929 105.845 108.800 -0.044 0.000 2.175 187 G HA2 -0.237 3.746 3.960 0.038 0.000 0.244 187 G HA3 -0.237 3.746 3.960 0.038 0.000 0.244 187 G C 0.023 174.916 174.900 -0.011 0.000 0.982 187 G CA 0.723 45.806 45.100 -0.028 0.000 0.641 187 G HN 1.307 nan 8.290 nan 0.000 0.527 188 V N -2.294 117.607 119.914 -0.022 0.000 2.876 188 V HA 1.065 5.208 4.120 0.038 0.000 0.312 188 V C 0.320 176.388 176.094 -0.044 0.000 1.085 188 V CA 0.116 62.399 62.300 -0.028 0.000 0.945 188 V CB 1.830 33.627 31.823 -0.042 0.000 1.017 188 V HN 1.659 nan 8.190 nan 0.000 0.428 189 G N 1.892 110.610 108.800 -0.137 0.000 2.687 189 G HA2 0.809 4.791 3.960 0.038 0.000 0.291 189 G HA3 0.809 4.791 3.960 0.038 0.000 0.291 189 G C -1.768 172.739 174.900 -0.654 0.000 1.420 189 G CA -0.315 44.672 45.100 -0.187 0.000 0.796 189 G HN 1.924 nan 8.290 nan 0.000 0.485 190 Y N -2.141 117.786 120.300 -0.622 0.000 2.597 190 Y HA 0.721 5.292 4.550 0.035 0.000 0.340 190 Y C -0.168 175.622 175.900 -0.182 0.000 1.097 190 Y CA -1.906 55.821 58.100 -0.623 0.000 1.037 190 Y CB 0.969 39.223 38.460 -0.343 0.000 1.305 190 Y HN 1.044 nan 8.280 nan 0.000 0.463 191 C N -0.086 119.354 119.300 0.233 0.000 2.779 191 C HA 0.865 5.348 4.460 0.038 0.000 0.314 191 C C -0.516 174.674 174.990 0.333 0.000 1.231 191 C CA -0.809 58.382 59.018 0.289 0.000 1.652 191 C CB 1.353 29.392 27.740 0.499 0.000 2.198 191 C HN 0.908 nan 8.230 nan 0.000 0.483 192 S N 1.336 117.185 115.700 0.248 0.000 2.439 192 S HA 0.344 4.837 4.470 0.038 0.000 0.282 192 S C 0.160 174.879 174.600 0.198 0.000 1.170 192 S CA -0.309 58.025 58.200 0.224 0.000 1.054 192 S CB -0.125 63.186 63.200 0.185 0.000 0.956 192 S HN 0.889 nan 8.310 nan 0.000 0.490 193 C N 3.850 123.261 119.300 0.185 0.000 2.653 193 C HA 0.349 4.832 4.460 0.038 0.000 0.421 193 C C 0.587 175.633 174.990 0.093 0.000 1.334 193 C CA -0.631 58.481 59.018 0.157 0.000 1.885 193 C CB -0.797 27.021 27.740 0.131 0.000 2.645 193 C HN 0.624 nan 8.230 nan 0.000 0.601 194 V N 4.322 124.316 119.914 0.133 0.000 2.443 194 V HA 0.377 4.520 4.120 0.038 0.000 0.293 194 V C 0.234 176.396 176.094 0.113 0.000 1.021 194 V CA -0.267 62.047 62.300 0.024 0.000 0.848 194 V CB 1.687 33.528 31.823 0.030 0.000 0.998 194 V HN 1.035 nan 8.190 nan 0.000 0.424 195 S N 4.791 120.477 115.700 -0.023 0.000 2.601 195 S HA 0.368 4.861 4.470 0.038 0.000 0.271 195 S C 1.086 175.668 174.600 -0.029 0.000 1.305 195 S CA -0.397 57.813 58.200 0.016 0.000 1.022 195 S CB 1.504 64.690 63.200 -0.023 0.000 0.940 195 S HN 0.737 nan 8.310 nan 0.000 0.525 196 R N 1.330 121.852 120.500 0.037 0.000 2.073 196 R HA -0.098 4.265 4.340 0.038 0.000 0.234 196 R C 1.363 177.625 176.300 -0.064 0.000 1.134 196 R CA 1.552 57.652 56.100 0.001 0.000 0.952 196 R CB -0.716 29.609 30.300 0.042 0.000 0.850 196 R HN 0.908 nan 8.270 nan 0.000 0.433 200 Q N 1.473 121.207 119.800 -0.109 0.000 2.079 200 Q HA -0.062 4.301 4.340 0.038 0.000 0.200 200 Q C 0.498 176.437 176.000 -0.102 0.000 0.974 200 Q CA 1.112 56.827 55.803 -0.146 0.000 0.840 200 Q CB 0.076 28.748 28.738 -0.110 0.000 0.898 200 Q HN 0.360 nan 8.270 nan 0.000 0.430 204 A N 1.155 123.886 122.820 -0.147 0.000 1.897 204 A HA -0.025 4.318 4.320 0.038 0.000 0.215 204 A C 1.032 178.611 177.584 -0.009 0.000 1.181 204 A CA 1.067 53.055 52.037 -0.080 0.000 0.620 204 A CB -0.724 18.239 19.000 -0.062 0.000 0.821 204 A HN 0.546 nan 8.150 nan 0.000 0.443 205 H N 0.000 119.011 119.070 -0.098 0.000 2.539 205 H HA 0.000 4.579 4.556 0.038 0.000 0.296 205 H CA 0.000 55.999 56.048 -0.081 0.000 1.023 205 H CB 0.000 29.706 29.762 -0.093 0.000 1.292 205 H HN 0.000 nan 8.280 nan 0.000 0.496