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 1eyu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PGREGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 H N 2.239 121.294 119.070 -0.025 0.000 2.562 3 H HA 0.369 4.924 4.556 -0.002 0.000 0.352 3 H C -1.495 173.822 175.328 -0.018 0.000 1.125 3 H CA -1.257 54.779 56.048 -0.020 0.000 1.379 3 H CB 1.563 31.313 29.762 -0.020 0.000 1.464 3 H HN 0.492 nan 8.280 nan 0.000 0.563 4 P HA -0.129 nan 4.420 nan 0.000 0.219 4 P C 0.635 178.007 177.300 0.121 0.000 1.146 4 P CA 0.932 64.001 63.100 -0.052 0.000 0.808 4 P CB 0.406 32.016 31.700 -0.149 0.000 0.779 5 D N -0.761 119.860 120.400 0.369 0.000 2.378 5 D HA -0.051 4.589 4.640 -0.000 0.000 0.227 5 D C 1.748 178.109 176.300 0.102 0.000 1.012 5 D CA 0.181 54.297 54.000 0.195 0.000 0.905 5 D CB -0.449 40.428 40.800 0.128 0.000 0.895 5 D HN 0.082 nan 8.370 nan 0.000 0.532 6 L N 0.887 122.169 121.223 0.098 0.000 2.191 6 L HA -0.121 4.218 4.340 -0.000 0.000 0.212 6 L C 1.450 178.334 176.870 0.023 0.000 1.103 6 L CA 1.497 56.358 54.840 0.036 0.000 0.769 6 L CB -0.422 41.647 42.059 0.017 0.000 0.908 6 L HN -0.087 nan 8.230 nan 0.000 0.438 7 N N 0.033 118.751 118.700 0.030 0.000 2.188 7 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 7 N C 1.698 177.229 175.510 0.034 0.000 1.018 7 N CA 1.280 54.344 53.050 0.024 0.000 0.858 7 N CB -0.146 38.352 38.487 0.019 0.000 0.989 7 N HN 0.465 nan 8.380 nan 0.000 0.426 8 K N 0.498 120.922 120.400 0.041 0.000 2.057 8 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 8 K C 1.839 178.477 176.600 0.063 0.000 1.050 8 K CA 0.530 56.843 56.287 0.042 0.000 0.935 8 K CB -0.200 32.322 32.500 0.038 0.000 0.715 8 K HN 0.021 nan 8.250 nan 0.000 0.439 9 L N 1.676 122.942 121.223 0.071 0.000 2.042 9 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 9 L C 1.762 178.735 176.870 0.173 0.000 1.076 9 L CA 1.629 56.544 54.840 0.125 0.000 0.749 9 L CB -0.631 41.475 42.059 0.077 0.000 0.893 9 L HN 0.157 nan 8.230 nan 0.000 0.432 10 L N -0.441 120.836 121.223 0.090 0.000 2.131 10 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 10 L C 2.644 179.597 176.870 0.138 0.000 1.092 10 L CA 1.340 56.236 54.840 0.093 0.000 0.759 10 L CB -0.658 41.416 42.059 0.025 0.000 0.903 10 L HN 0.409 nan 8.230 nan 0.000 0.435 11 E N 0.693 120.951 120.200 0.097 0.000 2.152 11 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 11 E C 2.179 178.817 176.600 0.062 0.000 0.983 11 E CA 1.058 57.497 56.400 0.065 0.000 0.818 11 E CB 0.105 29.821 29.700 0.027 0.000 0.758 11 E HN 0.507 nan 8.360 nan 0.000 0.467 12 L N -0.454 120.829 121.223 0.100 0.000 2.341 12 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 12 L C 2.444 179.409 176.870 0.159 0.000 1.115 12 L CA 0.133 55.021 54.840 0.080 0.000 0.820 12 L CB -0.388 41.722 42.059 0.085 0.000 0.944 12 L HN 0.255 nan 8.230 nan 0.000 0.452 13 W N 2.587 123.922 121.300 0.059 0.000 2.318 13 W HA -0.180 4.481 4.660 0.001 0.000 0.313 13 W C -0.568 176.025 176.519 0.122 0.000 1.221 13 W CA 1.963 59.362 57.345 0.091 0.000 1.266 13 W CB -1.225 28.277 29.460 0.069 0.000 1.150 13 W HN 0.122 nan 8.180 nan 0.000 0.496 14 P HA -0.189 nan 4.420 nan 0.000 0.216 14 P C 0.997 178.373 177.300 0.127 0.000 1.150 14 P CA 2.157 65.363 63.100 0.176 0.000 0.843 14 P CB -0.348 31.486 31.700 0.223 0.000 0.787 15 H N -1.472 117.574 119.070 -0.039 0.000 2.428 15 H HA 0.047 4.602 4.556 -0.000 0.000 0.296 15 H C 1.986 177.249 175.328 -0.108 0.000 1.062 15 H CA 0.834 56.852 56.048 -0.050 0.000 1.350 15 H CB -1.061 28.682 29.762 -0.032 0.000 1.403 15 H HN 0.103 nan 8.280 nan 0.000 0.533 16 I N 0.231 120.733 120.570 -0.112 0.000 2.226 16 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 16 I C 2.223 178.157 176.117 -0.306 0.000 1.100 16 I CA 1.217 62.346 61.300 -0.285 0.000 1.374 16 I CB -0.239 37.393 38.000 -0.612 0.000 1.057 16 I HN 0.314 nan 8.210 nan 0.000 0.413 17 Q N 0.543 120.117 119.800 -0.376 0.000 2.030 17 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 17 Q C 2.171 178.104 176.000 -0.111 0.000 0.986 17 Q CA 1.758 57.427 55.803 -0.224 0.000 0.843 17 Q CB -0.192 28.481 28.738 -0.107 0.000 0.904 17 Q HN 0.516 nan 8.270 nan 0.000 0.420 18 E N -0.247 119.902 120.200 -0.086 0.000 2.085 18 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 18 E C 1.796 178.366 176.600 -0.050 0.000 0.994 18 E CA 1.118 57.472 56.400 -0.076 0.000 0.801 18 E CB -0.188 29.437 29.700 -0.126 0.000 0.743 18 E HN 0.352 nan 8.360 nan 0.000 0.453 19 Y N 1.592 121.793 120.300 -0.165 0.000 2.181 19 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 19 Y C 2.514 178.313 175.900 -0.169 0.000 1.146 19 Y CA 1.928 59.934 58.100 -0.157 0.000 1.164 19 Y CB -0.091 38.268 38.460 -0.168 0.000 0.982 19 Y HN -0.024 nan 8.280 nan 0.000 0.515 20 Q N 0.540 120.268 119.800 -0.119 0.000 2.170 20 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 20 Q C 1.508 177.406 176.000 -0.171 0.000 0.976 20 Q CA 2.155 57.842 55.803 -0.193 0.000 0.858 20 Q CB -0.399 28.240 28.738 -0.166 0.000 0.907 20 Q HN 0.457 nan 8.270 nan 0.000 0.433 21 D N -0.482 119.840 120.400 -0.130 0.000 2.144 21 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 21 D C 1.720 177.950 176.300 -0.117 0.000 0.978 21 D CA 0.736 54.676 54.000 -0.101 0.000 0.833 21 D CB -0.163 40.594 40.800 -0.073 0.000 0.961 21 D HN 0.272 nan 8.370 nan 0.000 0.470 22 L N 0.904 122.033 121.223 -0.157 0.000 2.093 22 L HA -0.003 4.336 4.340 -0.000 0.000 0.208 22 L C 2.098 178.896 176.870 -0.119 0.000 1.085 22 L CA 1.476 56.238 54.840 -0.129 0.000 0.755 22 L CB -0.678 41.260 42.059 -0.202 0.000 0.904 22 L HN -0.046 nan 8.230 nan 0.000 0.435 23 A N -0.636 122.015 122.820 -0.281 0.000 1.877 23 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 23 A C 2.266 179.782 177.584 -0.112 0.000 1.186 23 A CA 1.983 53.876 52.037 -0.240 0.000 0.620 23 A CB -1.017 17.788 19.000 -0.326 0.000 0.822 23 A HN 0.451 nan 8.150 nan 0.000 0.443 24 L N -0.037 121.116 121.223 -0.117 0.000 2.046 24 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 24 L C 2.386 179.196 176.870 -0.100 0.000 1.077 24 L CA 2.429 57.215 54.840 -0.090 0.000 0.747 24 L CB -0.373 41.638 42.059 -0.081 0.000 0.896 24 L HN 0.478 nan 8.230 nan 0.000 0.432 25 K N -1.623 118.704 120.400 -0.121 0.000 2.281 25 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 25 K C 0.835 177.186 176.600 -0.415 0.000 1.046 25 K CA 1.267 57.419 56.287 -0.225 0.000 0.938 25 K CB -0.087 32.287 32.500 -0.209 0.000 0.737 25 K HN 0.530 nan 8.250 nan 0.000 0.458 26 H N -1.354 117.653 119.070 -0.104 0.000 2.469 26 H HA 0.152 4.708 4.556 -0.000 0.000 0.286 26 H C 0.692 175.971 175.328 -0.082 0.000 1.106 26 H CA 0.532 56.523 56.048 -0.093 0.000 1.055 26 H CB 1.128 30.823 29.762 -0.112 0.000 1.618 26 H HN 0.494 nan 8.280 nan 0.000 0.559 27 G N 1.540 110.319 108.800 -0.035 0.000 2.179 27 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 27 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 27 G C 0.225 175.107 174.900 -0.031 0.000 0.977 27 G CA 0.019 45.101 45.100 -0.031 0.000 0.641 27 G HN 0.364 nan 8.290 nan 0.000 0.533 28 I N 1.768 122.313 120.570 -0.042 0.000 2.330 28 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 28 I C 0.953 177.028 176.117 -0.071 0.000 1.025 28 I CA -0.634 60.631 61.300 -0.058 0.000 1.197 28 I CB 1.276 39.228 38.000 -0.081 0.000 1.358 28 I HN 0.210 nan 8.210 nan 0.000 0.467 29 N N 2.921 121.590 118.700 -0.052 0.000 2.336 29 N HA 0.004 4.744 4.740 -0.000 0.000 0.189 29 N C -0.271 175.212 175.510 -0.045 0.000 1.113 29 N CA 0.118 53.140 53.050 -0.046 0.000 0.858 29 N CB 0.263 38.736 38.487 -0.024 0.000 0.970 29 N HN 0.431 nan 8.380 nan 0.000 0.471 30 D N 0.291 120.656 120.400 -0.059 0.000 2.319 30 D HA 0.107 4.747 4.640 -0.000 0.000 0.237 30 D C 0.880 177.113 176.300 -0.111 0.000 1.353 30 D CA -0.542 53.425 54.000 -0.054 0.000 0.992 30 D CB 0.609 41.416 40.800 0.011 0.000 1.368 30 D HN 0.179 nan 8.370 nan 0.000 0.564 31 I N -0.841 119.571 120.570 -0.264 0.000 2.830 31 I HA 0.045 4.215 4.170 -0.000 0.000 0.263 31 I C 0.689 176.647 176.117 -0.264 0.000 1.230 31 I CA 0.583 61.694 61.300 -0.314 0.000 1.480 31 I CB -0.296 37.453 38.000 -0.419 0.000 1.095 31 I HN 0.032 nan 8.210 nan 0.000 0.455 32 F N 1.601 121.564 119.950 0.022 0.000 2.797 32 F HA 0.353 4.881 4.527 0.002 0.000 0.302 32 F C 0.936 176.740 175.800 0.006 0.000 1.130 32 F CA -0.039 57.972 58.000 0.017 0.000 1.387 32 F CB -0.413 38.609 39.000 0.036 0.000 1.107 32 F HN 0.189 nan 8.300 nan 0.000 0.577 33 Q N -0.765 119.114 119.800 0.132 0.000 2.456 33 Q HA 0.250 4.590 4.340 -0.000 0.000 0.283 33 Q C -0.649 175.369 176.000 0.029 0.000 1.084 33 Q CA -0.912 54.939 55.803 0.080 0.000 0.801 33 Q CB 2.106 30.887 28.738 0.072 0.000 1.434 33 Q HN -0.046 nan 8.270 nan 0.000 0.419 34 D N 1.533 121.943 120.400 0.017 0.000 2.811 34 D HA -0.212 4.428 4.640 -0.000 0.000 0.231 34 D C -0.497 175.791 176.300 -0.020 0.000 1.157 34 D CA 1.223 55.221 54.000 -0.003 0.000 0.716 34 D CB -1.081 39.715 40.800 -0.006 0.000 1.077 34 D HN 0.756 nan 8.370 nan 0.000 0.428 35 N N -2.975 115.707 118.700 -0.030 0.000 2.741 35 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 35 N C 1.421 176.891 175.510 -0.067 0.000 1.112 35 N CA 1.027 54.032 53.050 -0.074 0.000 0.750 35 N CB -1.431 37.004 38.487 -0.087 0.000 1.119 35 N HN 0.567 nan 8.380 nan 0.000 0.561 36 G N 0.673 109.445 108.800 -0.046 0.000 2.513 36 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 36 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 36 G C 1.513 176.378 174.900 -0.057 0.000 1.160 36 G CA 1.596 46.662 45.100 -0.057 0.000 0.767 36 G HN 0.510 nan 8.290 nan 0.000 0.571 37 G N 0.152 108.930 108.800 -0.037 0.000 2.471 37 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.219 37 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.219 37 G C 1.805 176.754 174.900 0.083 0.000 1.125 37 G CA 1.076 46.233 45.100 0.096 0.000 0.775 37 G HN 0.517 nan 8.290 nan 0.000 0.548 38 K N -0.591 119.775 120.400 -0.056 0.000 2.098 38 K HA 0.163 4.483 4.320 -0.000 0.000 0.203 38 K C 2.249 178.892 176.600 0.071 0.000 1.051 38 K CA 0.284 56.509 56.287 -0.104 0.000 0.957 38 K CB -0.246 31.865 32.500 -0.649 0.000 0.738 38 K HN 0.216 nan 8.250 nan 0.000 0.447 39 L N 1.975 123.209 121.223 0.018 0.000 2.043 39 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 39 L C 2.116 178.983 176.870 -0.004 0.000 1.075 39 L CA 1.381 56.239 54.840 0.030 0.000 0.752 39 L CB -0.584 41.467 42.059 -0.013 0.000 0.891 39 L HN 0.108 nan 8.230 nan 0.000 0.432 40 L N -0.548 120.650 121.223 -0.042 0.000 2.081 40 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 40 L C 2.467 179.276 176.870 -0.101 0.000 1.080 40 L CA 1.898 56.669 54.840 -0.115 0.000 0.754 40 L CB -0.665 41.263 42.059 -0.218 0.000 0.893 40 L HN 0.477 nan 8.230 nan 0.000 0.433 41 Q N -1.432 118.367 119.800 -0.002 0.000 2.050 41 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 41 Q C 2.208 178.148 176.000 -0.100 0.000 0.980 41 Q CA 1.962 57.754 55.803 -0.019 0.000 0.840 41 Q CB -0.328 28.460 28.738 0.083 0.000 0.898 41 Q HN 0.465 nan 8.270 nan 0.000 0.424 42 V N 1.331 121.217 119.914 -0.046 0.000 2.287 42 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 42 V C 2.228 178.248 176.094 -0.124 0.000 1.053 42 V CA 1.654 63.897 62.300 -0.094 0.000 1.027 42 V CB -0.603 31.211 31.823 -0.015 0.000 0.646 42 V HN 0.361 nan 8.190 nan 0.000 0.447 43 L N -0.729 120.427 121.223 -0.111 0.000 2.012 43 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 43 L C 2.397 179.169 176.870 -0.164 0.000 1.073 43 L CA 1.650 56.413 54.840 -0.128 0.000 0.748 43 L CB -0.635 41.353 42.059 -0.118 0.000 0.891 43 L HN 0.310 nan 8.230 nan 0.000 0.431 44 L N -0.724 120.372 121.223 -0.212 0.000 2.217 44 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 44 L C 2.421 179.195 176.870 -0.159 0.000 1.107 44 L CA 0.988 55.696 54.840 -0.220 0.000 0.783 44 L CB -0.275 41.630 42.059 -0.257 0.000 0.919 44 L HN 0.239 nan 8.230 nan 0.000 0.442 45 I N -0.185 120.278 120.570 -0.178 0.000 2.277 45 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 45 I C 2.711 178.756 176.117 -0.119 0.000 1.094 45 I CA 1.787 62.978 61.300 -0.182 0.000 1.393 45 I CB -0.297 37.486 38.000 -0.362 0.000 1.078 45 I HN 0.344 nan 8.210 nan 0.000 0.417 46 T N -2.178 112.300 114.554 -0.127 0.000 2.985 46 T HA 0.141 4.491 4.350 -0.000 0.000 0.266 46 T C 1.653 176.300 174.700 -0.090 0.000 1.076 46 T CA 0.782 62.821 62.100 -0.102 0.000 1.135 46 T CB 0.239 69.028 68.868 -0.132 0.000 0.890 46 T HN 0.536 nan 8.240 nan 0.000 0.480 47 G N 1.034 109.781 108.800 -0.088 0.000 2.175 47 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.244 47 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.244 47 G C -0.022 174.842 174.900 -0.061 0.000 0.982 47 G CA 0.060 45.124 45.100 -0.060 0.000 0.641 47 G HN 0.625 nan 8.290 nan 0.000 0.527 48 L N 1.017 122.182 121.223 -0.097 0.000 2.464 48 L HA 0.592 4.932 4.340 -0.000 0.000 0.264 48 L C 0.721 177.564 176.870 -0.045 0.000 1.199 48 L CA 0.178 54.959 54.840 -0.098 0.000 0.818 48 L CB 0.950 42.906 42.059 -0.172 0.000 1.102 48 L HN 0.179 nan 8.230 nan 0.000 0.473 49 T N 0.369 114.914 114.554 -0.015 0.000 2.900 49 T HA 0.503 4.853 4.350 -0.000 0.000 0.295 49 T C -0.696 174.011 174.700 0.011 0.000 1.044 49 T CA -0.589 61.518 62.100 0.011 0.000 0.995 49 T CB 2.123 71.006 68.868 0.025 0.000 1.072 49 T HN 0.385 nan 8.240 nan 0.000 0.473 50 V N 1.231 121.150 119.914 0.009 0.000 2.370 50 V HA 0.667 4.787 4.120 -0.000 0.000 0.283 50 V C -0.290 175.807 176.094 0.005 0.000 1.023 50 V CA -0.983 61.320 62.300 0.005 0.000 0.857 50 V CB 0.368 32.187 31.823 -0.007 0.000 0.985 50 V HN 0.754 nan 8.190 nan 0.000 0.443 51 L N 5.856 127.084 121.223 0.009 0.000 2.421 51 L HA 0.522 4.862 4.340 -0.000 0.000 0.263 51 L C -1.912 174.957 176.870 -0.001 0.000 1.122 51 L CA -1.801 53.042 54.840 0.005 0.000 0.804 51 L CB 1.158 43.224 42.059 0.011 0.000 1.150 51 L HN 0.447 nan 8.230 nan 0.000 0.457 52 P HA 0.095 nan 4.420 nan 0.000 0.271 52 P C 0.571 177.869 177.300 -0.003 0.000 1.216 52 P CA 0.262 63.357 63.100 -0.008 0.000 0.771 52 P CB 0.999 32.692 31.700 -0.012 0.000 0.864 53 G N 2.353 111.151 108.800 -0.002 0.000 2.143 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 53 G C 0.323 175.225 174.900 0.005 0.000 0.981 53 G CA 0.153 45.253 45.100 0.000 0.000 0.665 53 G HN 0.882 nan 8.290 nan 0.000 0.528 54 R N -1.025 119.480 120.500 0.007 0.000 2.738 54 R HA 0.641 4.981 4.340 -0.000 0.000 0.268 54 R C 1.289 177.601 176.300 0.020 0.000 1.062 54 R CA 0.674 56.783 56.100 0.015 0.000 1.158 54 R CB 0.176 30.485 30.300 0.015 0.000 1.046 54 R HN 0.427 nan 8.270 nan 0.000 0.493 55 E N 1.205 121.425 120.200 0.034 0.000 2.106 55 E HA 0.017 4.367 4.350 -0.000 0.000 0.192 55 E C 1.143 177.776 176.600 0.055 0.000 0.984 55 E CA 1.350 57.778 56.400 0.046 0.000 0.806 55 E CB -0.189 29.549 29.700 0.062 0.000 0.750 55 E HN 0.899 nan 8.360 nan 0.000 0.458 56 G N -0.910 107.918 108.800 0.048 0.000 2.947 56 G HA2 0.263 4.223 3.960 -0.000 0.000 0.115 56 G HA3 0.263 4.223 3.960 -0.000 0.000 0.115 56 G C -1.064 173.828 174.900 -0.013 0.000 1.214 56 G CA -0.013 45.101 45.100 0.023 0.000 1.324 56 G HN 0.125 nan 8.290 nan 0.000 0.645 57 N N 2.755 121.420 118.700 -0.059 0.000 3.322 57 N HA 0.345 5.085 4.740 -0.000 0.000 0.290 57 N C -1.353 174.083 175.510 -0.125 0.000 1.297 57 N CA -0.228 52.771 53.050 -0.085 0.000 1.167 57 N CB 0.489 38.916 38.487 -0.100 0.000 1.434 57 N HN 0.527 nan 8.380 nan 0.000 0.526 58 D N -0.902 119.459 120.400 -0.065 0.000 2.350 58 D HA 0.705 5.345 4.640 -0.000 0.000 0.245 58 D C -0.454 175.849 176.300 0.005 0.000 1.036 58 D CA -0.952 53.019 54.000 -0.048 0.000 0.848 58 D CB 1.603 42.417 40.800 0.022 0.000 1.307 58 D HN 0.089 nan 8.370 nan 0.000 0.469 59 A N 0.541 123.387 122.820 0.044 0.000 2.437 59 A HA 0.861 5.181 4.320 -0.000 0.000 0.288 59 A C -0.667 177.018 177.584 0.169 0.000 1.201 59 A CA -0.537 51.538 52.037 0.064 0.000 0.795 59 A CB 1.625 20.628 19.000 0.004 0.000 1.359 59 A HN 1.056 nan 8.150 nan 0.000 0.435 60 V N -1.221 118.779 119.914 0.144 0.000 3.007 60 V HA 0.743 4.863 4.120 -0.000 0.000 0.311 60 V C -1.005 175.186 176.094 0.162 0.000 1.120 60 V CA -0.685 61.742 62.300 0.213 0.000 0.980 60 V CB 1.658 33.553 31.823 0.119 0.000 1.033 60 V HN 1.052 nan 8.190 nan 0.000 0.429 61 D N 1.918 122.465 120.400 0.246 0.000 2.506 61 D HA 0.259 4.899 4.640 -0.000 0.000 0.272 61 D C 0.899 177.254 176.300 0.092 0.000 1.214 61 D CA -0.183 53.897 54.000 0.133 0.000 1.067 61 D CB 0.203 41.124 40.800 0.202 0.000 1.117 61 D HN 0.642 nan 8.370 nan 0.000 0.578 62 N N -0.878 117.858 118.700 0.061 0.000 2.573 62 N HA -0.067 4.673 4.740 -0.000 0.000 0.187 62 N C 0.900 176.440 175.510 0.050 0.000 1.107 62 N CA 0.841 53.918 53.050 0.045 0.000 0.918 62 N CB -0.440 38.065 38.487 0.030 0.000 0.966 62 N HN 0.455 nan 8.380 nan 0.000 0.448 63 A N -0.951 121.911 122.820 0.069 0.000 2.387 63 A HA 0.615 4.935 4.320 -0.000 0.000 0.234 63 A C 1.581 179.198 177.584 0.055 0.000 1.253 63 A CA 0.178 52.249 52.037 0.058 0.000 0.894 63 A CB -0.450 18.587 19.000 0.062 0.000 0.963 63 A HN 0.491 nan 8.150 nan 0.000 0.508 64 G N -0.839 108.001 108.800 0.067 0.000 2.176 64 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 64 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 64 G C 0.315 175.249 174.900 0.057 0.000 0.979 64 G CA 0.422 45.555 45.100 0.055 0.000 0.641 64 G HN 0.802 nan 8.290 nan 0.000 0.530 65 Q N 1.432 121.276 119.800 0.072 0.000 2.289 65 Q HA 0.499 4.839 4.340 -0.000 0.000 0.273 65 Q C 0.402 176.394 176.000 -0.013 0.000 1.029 65 Q CA 0.210 56.009 55.803 -0.008 0.000 0.896 65 Q CB 0.475 29.179 28.738 -0.056 0.000 1.182 65 Q HN 0.558 nan 8.270 nan 0.000 0.385 66 E N 3.091 123.234 120.200 -0.094 0.000 2.313 66 E HA 0.257 4.607 4.350 -0.000 0.000 0.272 66 E C -1.235 175.243 176.600 -0.203 0.000 1.038 66 E CA -0.412 55.975 56.400 -0.022 0.000 0.863 66 E CB 0.523 30.230 29.700 0.013 0.000 1.060 66 E HN 0.642 nan 8.360 nan 0.000 0.402 67 Y N 0.940 121.248 120.300 0.013 0.000 2.504 67 Y HA 0.206 4.756 4.550 -0.000 0.000 0.344 67 Y C -0.513 175.292 175.900 -0.160 0.000 1.023 67 Y CA -1.062 57.025 58.100 -0.021 0.000 1.020 67 Y CB 1.844 40.295 38.460 -0.015 0.000 1.282 67 Y HN 0.492 nan 8.280 nan 0.000 0.454 68 E N 1.987 122.055 120.200 -0.220 0.000 2.227 68 E HA 0.557 4.907 4.350 -0.000 0.000 0.282 68 E C -1.960 174.305 176.600 -0.559 0.000 1.015 68 E CA -0.347 55.628 56.400 -0.708 0.000 0.823 68 E CB 0.718 29.407 29.700 -1.686 0.000 1.081 68 E HN 0.495 nan 8.360 nan 0.000 0.396 69 L N 4.961 125.922 121.223 -0.437 0.000 2.313 69 L HA 0.487 4.827 4.340 -0.000 0.000 0.283 69 L C -0.349 176.350 176.870 -0.284 0.000 1.013 69 L CA -0.493 54.175 54.840 -0.286 0.000 0.816 69 L CB 1.387 43.363 42.059 -0.138 0.000 1.236 69 L HN 0.409 nan 8.230 nan 0.000 0.419 70 K N 1.847 122.102 120.400 -0.242 0.000 2.318 70 K HA 0.778 5.098 4.320 -0.000 0.000 0.249 70 K C -1.032 175.763 176.600 0.325 0.000 0.942 70 K CA -0.627 55.648 56.287 -0.020 0.000 0.808 70 K CB 2.296 34.724 32.500 -0.119 0.000 1.189 70 K HN 0.526 nan 8.250 nan 0.000 0.428 71 S N 1.486 117.443 115.700 0.429 0.000 2.542 71 S HA 0.668 5.138 4.470 -0.000 0.000 0.293 71 S C -0.659 174.163 174.600 0.370 0.000 1.089 71 S CA -0.815 57.703 58.200 0.531 0.000 0.961 71 S CB 1.821 65.219 63.200 0.329 0.000 1.062 71 S HN 0.605 nan 8.310 nan 0.000 0.483 72 I N 1.895 122.637 120.570 0.286 0.000 2.802 72 I HA 0.444 4.614 4.170 -0.000 0.000 0.298 72 I C -1.718 174.443 176.117 0.074 0.000 1.176 72 I CA -0.622 60.635 61.300 -0.073 0.000 1.025 72 I CB 2.092 39.644 38.000 -0.747 0.000 1.243 72 I HN 0.611 nan 8.210 nan 0.000 0.424 73 N N 7.184 125.884 118.700 0.001 0.000 2.589 73 N HA 0.283 5.023 4.740 -0.000 0.000 0.232 73 N C 0.711 176.219 175.510 -0.004 0.000 1.015 73 N CA -0.557 52.514 53.050 0.036 0.000 0.931 73 N CB 0.594 39.083 38.487 0.003 0.000 1.150 73 N HN 0.655 nan 8.380 nan 0.000 0.512 74 I N -1.117 119.459 120.570 0.011 0.000 3.083 74 I HA 0.017 4.187 4.170 -0.000 0.000 0.273 74 I C 0.379 176.498 176.117 0.003 0.000 1.297 74 I CA 0.612 61.904 61.300 -0.012 0.000 1.452 74 I CB 0.051 38.053 38.000 0.004 0.000 1.078 74 I HN 0.106 nan 8.210 nan 0.000 0.484 75 D N 1.463 121.873 120.400 0.016 0.000 2.312 75 D HA 0.045 4.685 4.640 -0.000 0.000 0.211 75 D C 2.082 178.383 176.300 0.002 0.000 0.964 75 D CA 1.111 55.119 54.000 0.013 0.000 0.877 75 D CB 0.316 41.127 40.800 0.020 0.000 0.924 75 D HN 0.476 nan 8.370 nan 0.000 0.515 76 L N -1.613 119.607 121.223 -0.006 0.000 2.547 76 L HA 0.175 4.515 4.340 -0.000 0.000 0.218 76 L C 1.015 177.873 176.870 -0.020 0.000 1.048 76 L CA 0.230 55.063 54.840 -0.012 0.000 0.859 76 L CB 0.785 42.836 42.059 -0.014 0.000 1.128 76 L HN -0.164 nan 8.230 nan 0.000 0.483 77 T N -1.304 113.229 114.554 -0.035 0.000 2.843 77 T HA 0.358 4.708 4.350 -0.000 0.000 0.302 77 T C -0.608 174.051 174.700 -0.067 0.000 1.232 77 T CA -0.516 61.558 62.100 -0.044 0.000 1.009 77 T CB 1.660 70.499 68.868 -0.048 0.000 1.254 77 T HN -0.152 nan 8.240 nan 0.000 0.504 78 K N 0.916 121.283 120.400 -0.054 0.000 2.469 78 K HA 0.330 4.650 4.320 -0.000 0.000 0.204 78 K C 0.395 176.967 176.600 -0.047 0.000 1.047 78 K CA -0.150 56.103 56.287 -0.057 0.000 1.072 78 K CB 1.168 33.660 32.500 -0.015 0.000 0.863 78 K HN 0.644 nan 8.250 nan 0.000 0.530 79 G N 0.646 109.414 108.800 -0.054 0.000 2.609 79 G HA2 0.507 4.467 3.960 -0.000 0.000 0.308 79 G HA3 0.507 4.467 3.960 -0.000 0.000 0.308 79 G C -1.085 173.822 174.900 0.012 0.000 1.369 79 G CA -0.506 44.603 45.100 0.016 0.000 0.958 79 G HN -0.061 nan 8.290 nan 0.000 0.499 80 F N 1.821 121.828 119.950 0.095 0.000 2.495 80 F HA 0.261 4.788 4.527 0.000 0.000 0.365 80 F C 1.421 177.315 175.800 0.157 0.000 1.090 80 F CA 0.478 58.589 58.000 0.185 0.000 1.235 80 F CB 1.212 40.428 39.000 0.362 0.000 1.119 80 F HN 0.262 nan 8.300 nan 0.000 0.562 81 S N 1.318 117.186 115.700 0.281 0.000 2.600 81 S HA 0.265 4.735 4.470 -0.000 0.000 0.265 81 S C 0.928 175.673 174.600 0.241 0.000 1.325 81 S CA 0.042 58.346 58.200 0.173 0.000 1.002 81 S CB 1.259 64.510 63.200 0.085 0.000 0.921 81 S HN 0.842 nan 8.310 nan 0.000 0.554 82 T N -1.286 113.360 114.554 0.153 0.000 3.429 82 T HA 0.269 4.619 4.350 -0.000 0.000 0.212 82 T C -0.193 174.604 174.700 0.161 0.000 0.980 82 T CA -0.160 62.062 62.100 0.203 0.000 1.201 82 T CB -0.082 68.873 68.868 0.146 0.000 1.289 82 T HN 0.623 nan 8.240 nan 0.000 0.346 83 H N -0.306 118.768 119.070 0.005 0.000 2.954 83 H HA 0.370 4.926 4.556 0.001 0.000 0.361 83 H C -0.137 175.224 175.328 0.055 0.000 1.122 83 H CA -0.315 55.764 56.048 0.051 0.000 1.217 83 H CB 1.968 31.769 29.762 0.065 0.000 1.776 83 H HN 0.551 nan 8.280 nan 0.000 0.533 84 H N 2.263 121.237 119.070 -0.161 0.000 2.491 84 H HA 0.010 4.565 4.556 -0.001 0.000 0.290 84 H C 0.017 175.325 175.328 -0.032 0.000 1.050 84 H CA 0.899 56.913 56.048 -0.057 0.000 1.309 84 H CB 0.485 30.223 29.762 -0.040 0.000 1.392 84 H HN 0.395 nan 8.280 nan 0.000 0.554 85 H N -0.008 119.393 119.070 0.550 0.000 2.511 85 H HA 0.075 4.630 4.556 -0.001 0.000 0.228 85 H C -0.780 174.646 175.328 0.163 0.000 1.424 85 H CA -0.543 55.698 56.048 0.321 0.000 1.321 85 H CB 0.192 30.089 29.762 0.226 0.000 1.720 85 H HN 0.240 nan 8.280 nan 0.000 0.512 86 M N 3.395 123.068 119.600 0.122 0.000 2.246 86 M HA 0.059 4.539 4.480 -0.000 0.000 0.350 86 M C -0.260 175.999 176.300 -0.068 0.000 1.406 86 M CA 0.241 55.497 55.300 -0.074 0.000 1.089 86 M CB -0.185 32.268 32.600 -0.244 0.000 1.782 86 M HN 0.590 nan 8.290 nan 0.000 0.457 87 N N 3.992 122.589 118.700 -0.171 0.000 2.927 87 N HA 0.561 5.301 4.740 -0.000 0.000 0.248 87 N C -2.944 172.297 175.510 -0.449 0.000 1.443 87 N CA -1.598 51.237 53.050 -0.358 0.000 0.870 87 N CB 0.290 38.630 38.487 -0.246 0.000 1.444 87 N HN 0.178 nan 8.380 nan 0.000 0.519 88 P HA -0.154 nan 4.420 nan 0.000 0.217 88 P C 1.191 178.286 177.300 -0.342 0.000 1.148 88 P CA 0.959 63.740 63.100 -0.532 0.000 0.834 88 P CB 0.259 31.509 31.700 -0.750 0.000 0.783 89 V N -0.479 119.241 119.914 -0.324 0.000 2.358 89 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 89 V C 2.330 178.293 176.094 -0.218 0.000 1.047 89 V CA 1.454 63.619 62.300 -0.226 0.000 1.035 89 V CB -0.960 30.758 31.823 -0.176 0.000 0.658 89 V HN 0.041 nan 8.190 nan 0.000 0.452 90 I N -0.096 120.333 120.570 -0.236 0.000 2.252 90 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 90 I C 2.365 178.418 176.117 -0.106 0.000 1.102 90 I CA 1.766 62.933 61.300 -0.221 0.000 1.385 90 I CB -0.945 36.844 38.000 -0.352 0.000 1.064 90 I HN 0.262 nan 8.210 nan 0.000 0.414 91 I N 1.177 121.693 120.570 -0.090 0.000 2.208 91 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 91 I C 2.714 178.713 176.117 -0.196 0.000 1.097 91 I CA 1.389 62.645 61.300 -0.074 0.000 1.363 91 I CB -0.548 37.393 38.000 -0.098 0.000 1.051 91 I HN 0.123 nan 8.210 nan 0.000 0.413 92 A N 0.701 123.399 122.820 -0.203 0.000 1.978 92 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 92 A C 2.320 179.772 177.584 -0.219 0.000 1.170 92 A CA 1.521 53.440 52.037 -0.196 0.000 0.636 92 A CB -0.464 18.434 19.000 -0.171 0.000 0.810 92 A HN 0.339 nan 8.150 nan 0.000 0.448 93 K N -1.778 118.432 120.400 -0.316 0.000 2.103 93 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 93 K C 0.330 176.518 176.600 -0.686 0.000 1.048 93 K CA 1.813 57.733 56.287 -0.612 0.000 0.930 93 K CB -0.224 31.692 32.500 -0.974 0.000 0.716 93 K HN 0.759 nan 8.250 nan 0.000 0.444 94 Y N -1.116 119.209 120.300 0.042 0.000 2.707 94 Y HA 0.265 4.815 4.550 -0.000 0.000 0.249 94 Y C 1.471 177.528 175.900 0.262 0.000 1.166 94 Y CA -0.576 57.615 58.100 0.153 0.000 1.184 94 Y CB 0.273 38.830 38.460 0.163 0.000 1.240 94 Y HN -0.109 nan 8.280 nan 0.000 0.547 95 R N 0.947 121.497 120.500 0.084 0.000 2.096 95 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 95 R C 1.216 177.616 176.300 0.167 0.000 1.127 95 R CA 1.855 57.918 56.100 -0.063 0.000 0.968 95 R CB 0.098 30.258 30.300 -0.233 0.000 0.861 95 R HN 0.481 nan 8.270 nan 0.000 0.440 96 Q N 0.066 119.939 119.800 0.122 0.000 2.425 96 Q HA 0.047 4.387 4.340 -0.000 0.000 0.204 96 Q C 0.152 176.229 176.000 0.128 0.000 0.933 96 Q CA 0.252 56.118 55.803 0.105 0.000 0.939 96 Q CB 0.959 29.721 28.738 0.040 0.000 1.044 96 Q HN 0.208 nan 8.270 nan 0.000 0.513 97 V N -2.278 117.766 119.914 0.217 0.000 2.769 97 V HA 0.606 4.726 4.120 -0.000 0.000 0.312 97 V C -2.824 173.460 176.094 0.316 0.000 1.058 97 V CA -3.054 59.347 62.300 0.167 0.000 0.952 97 V CB 1.550 33.441 31.823 0.114 0.000 1.019 97 V HN -0.162 nan 8.190 nan 0.000 0.445 98 P HA 0.353 nan 4.420 nan 0.000 0.274 98 P C -1.468 176.165 177.300 0.555 0.000 1.246 98 P CA -0.030 63.261 63.100 0.317 0.000 0.795 98 P CB 0.370 32.181 31.700 0.185 0.000 1.006 99 W N 0.459 121.864 121.300 0.175 0.000 2.689 99 W HA 0.450 5.110 4.660 -0.000 0.000 0.340 99 W C -0.658 175.878 176.519 0.028 0.000 1.060 99 W CA -0.352 56.999 57.345 0.011 0.000 1.218 99 W CB 0.794 30.131 29.460 -0.206 0.000 1.410 99 W HN 0.066 nan 8.180 nan 0.000 0.528 100 I N 3.593 124.199 120.570 0.060 0.000 2.354 100 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 100 I C -1.037 175.025 176.117 -0.091 0.000 1.007 100 I CA -1.242 60.094 61.300 0.060 0.000 1.167 100 I CB 0.004 37.994 38.000 -0.017 0.000 1.320 100 I HN 0.140 nan 8.210 nan 0.000 0.458 101 F N 4.733 124.734 119.950 0.086 0.000 2.404 101 F HA 0.631 5.158 4.527 -0.000 0.000 0.354 101 F C 0.644 176.564 175.800 0.199 0.000 1.122 101 F CA -0.550 57.439 58.000 -0.017 0.000 1.080 101 F CB 1.683 40.438 39.000 -0.408 0.000 1.131 101 F HN 0.497 nan 8.300 nan 0.000 0.471 102 A N 5.279 128.367 122.820 0.447 0.000 2.318 102 A HA 0.813 5.133 4.320 -0.000 0.000 0.324 102 A C -0.684 177.052 177.584 0.254 0.000 1.170 102 A CA -0.605 51.561 52.037 0.215 0.000 0.810 102 A CB 0.536 19.536 19.000 0.001 0.000 1.198 102 A HN 0.745 nan 8.150 nan 0.000 0.484 103 I N 2.370 122.980 120.570 0.067 0.000 2.354 103 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 103 I C -1.182 174.859 176.117 -0.127 0.000 0.989 103 I CA -0.333 61.025 61.300 0.097 0.000 1.188 103 I CB 1.116 39.232 38.000 0.193 0.000 1.342 103 I HN 0.634 nan 8.210 nan 0.000 0.457 104 Y N 4.449 124.807 120.300 0.097 0.000 2.499 104 Y HA 0.536 5.086 4.550 0.001 0.000 0.347 104 Y C -0.004 175.920 175.900 0.041 0.000 0.987 104 Y CA -1.021 57.122 58.100 0.072 0.000 1.044 104 Y CB 1.604 40.097 38.460 0.056 0.000 1.245 104 Y HN 0.323 nan 8.280 nan 0.000 0.461 105 R N 1.925 122.547 120.500 0.203 0.000 2.280 105 R HA 0.434 4.774 4.340 -0.000 0.000 0.326 105 R C 0.571 176.937 176.300 0.110 0.000 1.080 105 R CA 0.381 56.551 56.100 0.117 0.000 1.002 105 R CB 0.530 30.881 30.300 0.086 0.000 1.136 105 R HN 1.050 nan 8.270 nan 0.000 0.509 106 G N 2.454 111.305 108.800 0.085 0.000 2.720 106 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.293 106 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.293 106 G C 0.444 175.360 174.900 0.026 0.000 1.256 106 G CA 0.220 45.346 45.100 0.044 0.000 0.974 106 G HN 0.482 nan 8.290 nan 0.000 0.551 107 I N 2.987 123.572 120.570 0.025 0.000 4.181 107 I HA 0.604 4.774 4.170 -0.000 0.000 0.331 107 I C 1.600 177.773 176.117 0.092 0.000 1.312 107 I CA 1.079 62.363 61.300 -0.028 0.000 1.146 107 I CB 0.693 38.666 38.000 -0.045 0.000 1.074 107 I HN 0.816 nan 8.210 nan 0.000 0.402 108 A N 0.996 123.917 122.820 0.167 0.000 2.320 108 A HA 0.464 4.784 4.320 -0.000 0.000 0.287 108 A C -0.121 177.650 177.584 0.312 0.000 1.181 108 A CA -0.384 51.775 52.037 0.204 0.000 0.831 108 A CB -0.087 18.982 19.000 0.116 0.000 1.102 108 A HN 0.152 nan 8.150 nan 0.000 0.513 109 I N 1.579 122.315 120.570 0.278 0.000 2.710 109 I HA 0.130 4.300 4.170 -0.000 0.000 0.286 109 I C 0.927 177.092 176.117 0.080 0.000 1.181 109 I CA 0.774 62.069 61.300 -0.007 0.000 1.430 109 I CB 0.899 38.816 38.000 -0.138 0.000 1.367 109 I HN 0.882 nan 8.210 nan 0.000 0.577 110 E N 5.517 125.740 120.200 0.039 0.000 2.367 110 E HA 0.537 4.887 4.350 -0.000 0.000 0.204 110 E C -0.636 176.062 176.600 0.164 0.000 0.840 110 E CA 0.504 56.978 56.400 0.123 0.000 1.051 110 E CB 0.654 30.403 29.700 0.081 0.000 1.051 110 E HN 0.720 nan 8.360 nan 0.000 0.509 111 A N -0.046 122.873 122.820 0.165 0.000 2.608 111 A HA 0.673 4.993 4.320 -0.000 0.000 0.292 111 A C -1.598 176.111 177.584 0.208 0.000 1.066 111 A CA -0.699 51.459 52.037 0.201 0.000 0.676 111 A CB 0.936 20.043 19.000 0.178 0.000 1.277 111 A HN 0.102 nan 8.150 nan 0.000 0.413 112 I N 0.519 121.182 120.570 0.155 0.000 2.619 112 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 112 I C -1.560 174.562 176.117 0.009 0.000 1.100 112 I CA -0.452 60.936 61.300 0.146 0.000 1.043 112 I CB 2.115 40.166 38.000 0.086 0.000 1.239 112 I HN 0.662 nan 8.210 nan 0.000 0.420 113 Y N 3.616 124.013 120.300 0.161 0.000 2.499 113 Y HA 0.597 5.146 4.550 -0.000 0.000 0.347 113 Y C -0.174 175.851 175.900 0.209 0.000 0.987 113 Y CA -0.803 57.387 58.100 0.150 0.000 1.044 113 Y CB 2.132 40.663 38.460 0.118 0.000 1.245 113 Y HN 0.418 nan 8.280 nan 0.000 0.461 114 R N 2.292 122.987 120.500 0.324 0.000 2.445 114 R HA 0.738 5.078 4.340 -0.000 0.000 0.308 114 R C -2.115 174.379 176.300 0.323 0.000 0.961 114 R CA -0.675 55.613 56.100 0.314 0.000 0.862 114 R CB 0.782 31.218 30.300 0.227 0.000 1.144 114 R HN 0.675 nan 8.270 nan 0.000 0.447 115 L N 3.147 124.593 121.223 0.372 0.000 2.385 115 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 115 L C -0.350 176.665 176.870 0.242 0.000 0.990 115 L CA -0.540 54.460 54.840 0.267 0.000 0.821 115 L CB 1.954 44.171 42.059 0.264 0.000 1.279 115 L HN 0.604 nan 8.230 nan 0.000 0.412 116 E N 3.349 123.645 120.200 0.160 0.000 2.314 116 E HA 0.297 4.647 4.350 -0.000 0.000 0.262 116 E C -1.776 174.886 176.600 0.104 0.000 1.093 116 E CA -1.889 54.596 56.400 0.140 0.000 0.908 116 E CB 0.659 30.422 29.700 0.105 0.000 1.091 116 E HN 0.276 nan 8.360 nan 0.000 0.425 117 P HA -0.225 nan 4.420 nan 0.000 0.217 117 P C 1.198 178.533 177.300 0.057 0.000 1.151 117 P CA 2.744 65.927 63.100 0.139 0.000 0.849 117 P CB 0.123 31.929 31.700 0.175 0.000 0.787 118 K N 0.007 120.437 120.400 0.051 0.000 2.209 118 K HA -0.182 4.137 4.320 -0.000 0.000 0.204 118 K C 1.660 178.258 176.600 -0.003 0.000 1.048 118 K CA 1.967 58.270 56.287 0.026 0.000 0.940 118 K CB -1.702 30.818 32.500 0.034 0.000 0.729 118 K HN 0.230 nan 8.250 nan 0.000 0.451 119 D N -0.165 120.234 120.400 -0.002 0.000 2.277 119 D HA 0.032 4.672 4.640 -0.000 0.000 0.208 119 D C 1.572 177.840 176.300 -0.052 0.000 0.962 119 D CA 0.714 54.708 54.000 -0.010 0.000 0.865 119 D CB 0.294 41.111 40.800 0.028 0.000 0.939 119 D HN 0.434 nan 8.370 nan 0.000 0.510 120 L N 0.214 121.311 121.223 -0.210 0.000 2.554 120 L HA 0.066 4.406 4.340 -0.000 0.000 0.225 120 L C 2.073 178.470 176.870 -0.789 0.000 1.104 120 L CA 0.052 54.564 54.840 -0.547 0.000 0.866 120 L CB 0.249 41.762 42.059 -0.910 0.000 1.047 120 L HN -0.207 nan 8.230 nan 0.000 0.468 121 E N 0.903 120.851 120.200 -0.419 0.000 2.147 121 E HA -0.308 4.042 4.350 -0.000 0.000 0.199 121 E C 1.900 178.319 176.600 -0.302 0.000 1.005 121 E CA 1.645 57.895 56.400 -0.249 0.000 0.810 121 E CB -0.276 29.396 29.700 -0.047 0.000 0.736 121 E HN 0.395 nan 8.360 nan 0.000 0.460 122 F N -0.602 119.090 119.950 -0.430 0.000 2.161 122 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 122 F C 1.589 176.880 175.800 -0.848 0.000 1.089 122 F CA 1.589 59.266 58.000 -0.538 0.000 1.282 122 F CB -0.343 38.340 39.000 -0.527 0.000 1.010 122 F HN 0.104 nan 8.300 nan 0.000 0.485 123 Y N -1.506 118.275 120.300 -0.865 0.000 2.314 123 Y HA -0.141 4.409 4.550 0.000 0.000 0.294 123 Y C 2.253 177.280 175.900 -1.455 0.000 1.119 123 Y CA 1.354 58.630 58.100 -1.374 0.000 1.179 123 Y CB -1.006 36.573 38.460 -1.469 0.000 1.025 123 Y HN 0.012 nan 8.280 nan 0.000 0.541 124 Y N 0.405 120.255 120.300 -0.750 0.000 2.165 124 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 124 Y C 2.085 177.811 175.900 -0.289 0.000 1.155 124 Y CA 0.987 58.866 58.100 -0.369 0.000 1.164 124 Y CB -1.083 37.289 38.460 -0.147 0.000 0.978 124 Y HN 0.159 nan 8.280 nan 0.000 0.513 125 D N -0.177 120.094 120.400 -0.215 0.000 2.117 125 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 125 D C 2.163 178.302 176.300 -0.268 0.000 0.982 125 D CA 1.216 55.092 54.000 -0.207 0.000 0.828 125 D CB -0.297 40.357 40.800 -0.243 0.000 0.967 125 D HN 0.289 nan 8.370 nan 0.000 0.464 126 K N 0.033 120.109 120.400 -0.541 0.000 2.009 126 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 126 K C 2.002 178.560 176.600 -0.070 0.000 1.049 126 K CA 1.248 57.256 56.287 -0.465 0.000 0.929 126 K CB -0.117 31.904 32.500 -0.797 0.000 0.714 126 K HN 0.117 nan 8.250 nan 0.000 0.440 127 W N 1.772 123.067 121.300 -0.009 0.000 2.363 127 W HA -0.077 4.584 4.660 0.001 0.000 0.296 127 W C 1.948 178.551 176.519 0.139 0.000 1.212 127 W CA 0.468 57.866 57.345 0.088 0.000 1.260 127 W CB -0.736 28.794 29.460 0.117 0.000 1.131 127 W HN 0.268 nan 8.180 nan 0.000 0.530 128 E N 0.063 120.442 120.200 0.298 0.000 2.072 128 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 128 E C 2.157 178.984 176.600 0.379 0.000 0.985 128 E CA 0.885 57.471 56.400 0.310 0.000 0.801 128 E CB -0.393 29.399 29.700 0.155 0.000 0.750 128 E HN 0.275 nan 8.360 nan 0.000 0.452 129 R N 1.128 121.738 120.500 0.183 0.000 2.091 129 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 129 R C 2.319 178.750 176.300 0.220 0.000 1.136 129 R CA 1.855 58.036 56.100 0.135 0.000 0.959 129 R CB -0.012 30.297 30.300 0.015 0.000 0.856 129 R HN -0.133 nan 8.270 nan 0.000 0.437 130 K N -0.329 120.213 120.400 0.237 0.000 2.025 130 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 130 K C 1.656 178.427 176.600 0.286 0.000 1.049 130 K CA 1.733 58.159 56.287 0.232 0.000 0.933 130 K CB -0.654 31.987 32.500 0.235 0.000 0.714 130 K HN 0.313 nan 8.250 nan 0.000 0.438 131 W N 0.090 121.491 121.300 0.168 0.000 2.338 131 W HA -0.239 4.420 4.660 -0.001 0.000 0.304 131 W C 1.459 178.052 176.519 0.124 0.000 1.212 131 W CA 1.832 59.249 57.345 0.120 0.000 1.264 131 W CB -0.443 29.064 29.460 0.079 0.000 1.142 131 W HN 0.174 nan 8.180 nan 0.000 0.512 132 Y N 0.039 120.459 120.300 0.199 0.000 2.421 132 Y HA -0.108 4.442 4.550 0.000 0.000 0.292 132 Y C 2.888 178.824 175.900 0.061 0.000 1.136 132 Y CA 2.167 60.309 58.100 0.071 0.000 1.255 132 Y CB -0.764 37.793 38.460 0.161 0.000 0.991 132 Y HN 0.114 nan 8.280 nan 0.000 0.552 133 S N -0.337 115.484 115.700 0.201 0.000 2.456 133 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 133 S C 1.339 175.963 174.600 0.040 0.000 1.035 133 S CA 1.005 59.273 58.200 0.112 0.000 0.940 133 S CB -0.222 63.040 63.200 0.103 0.000 0.799 133 S HN 0.411 nan 8.310 nan 0.000 0.508 134 D N -0.549 119.864 120.400 0.021 0.000 2.395 134 D HA 0.396 5.036 4.640 -0.000 0.000 0.226 134 D C 0.837 177.087 176.300 -0.084 0.000 1.146 134 D CA 0.118 54.108 54.000 -0.016 0.000 0.830 134 D CB -0.589 40.221 40.800 0.016 0.000 0.958 134 D HN 0.528 nan 8.370 nan 0.000 0.501 135 G N 1.369 110.077 108.800 -0.153 0.000 2.171 135 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.238 135 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.238 135 G C -0.041 174.644 174.900 -0.358 0.000 1.039 135 G CA -0.216 44.712 45.100 -0.287 0.000 0.759 135 G HN 0.475 nan 8.290 nan 0.000 0.501 136 H N -2.720 115.906 119.070 -0.741 0.000 2.692 136 H HA -0.093 4.462 4.556 -0.000 0.000 0.316 136 H C 1.139 176.124 175.328 -0.572 0.000 1.176 136 H CA 2.059 57.306 56.048 -1.335 0.000 1.142 136 H CB -2.217 26.806 29.762 -1.232 0.000 1.475 136 H HN 1.740 nan 8.280 nan 0.000 0.423 137 K N 0.852 121.157 120.400 -0.158 0.000 2.143 137 K HA 0.417 4.737 4.320 -0.000 0.000 0.272 137 K C 0.313 177.070 176.600 0.261 0.000 1.001 137 K CA -0.445 55.884 56.287 0.070 0.000 0.915 137 K CB 0.968 33.495 32.500 0.045 0.000 1.047 137 K HN 0.221 nan 8.250 nan 0.000 0.458 138 D N 0.902 121.464 120.400 0.270 0.000 2.414 138 D HA 0.195 4.835 4.640 -0.000 0.000 0.242 138 D C 0.092 176.478 176.300 0.144 0.000 1.129 138 D CA 0.140 54.299 54.000 0.265 0.000 0.885 138 D CB 0.542 41.516 40.800 0.289 0.000 1.198 138 D HN 0.488 nan 8.370 nan 0.000 0.437 139 I N 1.711 122.337 120.570 0.093 0.000 2.331 139 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 139 I C 0.817 176.899 176.117 -0.058 0.000 0.998 139 I CA -0.499 60.808 61.300 0.012 0.000 1.267 139 I CB 0.848 38.825 38.000 -0.037 0.000 1.386 139 I HN 0.181 nan 8.210 nan 0.000 0.476 140 N N 5.943 124.602 118.700 -0.069 0.000 2.448 140 N HA -0.006 4.734 4.740 -0.000 0.000 0.250 140 N C 0.104 175.534 175.510 -0.133 0.000 1.136 140 N CA -0.105 52.883 53.050 -0.104 0.000 0.953 140 N CB 0.095 38.526 38.487 -0.093 0.000 1.251 140 N HN 0.581 nan 8.380 nan 0.000 0.502 141 N N 2.298 120.920 118.700 -0.130 0.000 2.667 141 N HA -0.113 4.627 4.740 -0.000 0.000 0.263 141 N C -2.612 172.827 175.510 -0.118 0.000 1.038 141 N CA 0.037 53.008 53.050 -0.131 0.000 0.749 141 N CB -0.222 38.157 38.487 -0.180 0.000 0.892 141 N HN 0.479 nan 8.380 nan 0.000 0.546 142 P HA 0.114 nan 4.420 nan 0.000 0.271 142 P C -0.373 176.925 177.300 -0.004 0.000 1.218 142 P CA 0.226 63.257 63.100 -0.114 0.000 0.780 142 P CB 0.674 32.169 31.700 -0.342 0.000 0.901 143 K N 2.346 122.809 120.400 0.106 0.000 2.156 143 K HA 0.532 4.852 4.320 -0.000 0.000 0.254 143 K C 0.093 176.721 176.600 0.047 0.000 0.950 143 K CA -0.835 55.522 56.287 0.116 0.000 0.849 143 K CB 1.470 34.022 32.500 0.086 0.000 1.100 143 K HN 0.468 nan 8.250 nan 0.000 0.434 144 I N 3.944 124.526 120.570 0.020 0.000 2.330 144 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 144 I C -2.198 173.904 176.117 -0.025 0.000 1.001 144 I CA -2.418 58.687 61.300 -0.326 0.000 1.193 144 I CB 1.516 39.334 38.000 -0.303 0.000 1.345 144 I HN 0.124 nan 8.210 nan 0.000 0.461 145 P HA -0.024 nan 4.420 nan 0.000 0.264 145 P C 1.057 178.441 177.300 0.140 0.000 1.183 145 P CA 0.010 63.164 63.100 0.091 0.000 0.763 145 P CB 0.783 32.559 31.700 0.126 0.000 0.807 146 V N 2.846 122.850 119.914 0.149 0.000 2.407 146 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 146 V C 2.721 178.832 176.094 0.028 0.000 1.055 146 V CA 2.765 65.165 62.300 0.166 0.000 1.049 146 V CB -1.643 30.223 31.823 0.072 0.000 0.662 146 V HN 0.657 nan 8.190 nan 0.000 0.455 147 K N -0.461 119.961 120.400 0.036 0.000 2.032 147 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 147 K C 2.044 178.645 176.600 0.003 0.000 1.048 147 K CA 2.065 58.355 56.287 0.005 0.000 0.927 147 K CB -1.297 31.225 32.500 0.036 0.000 0.712 147 K HN 0.664 nan 8.250 nan 0.000 0.441 148 Y N 0.843 121.117 120.300 -0.044 0.000 2.181 148 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 148 Y C 2.354 178.191 175.900 -0.105 0.000 1.146 148 Y CA 1.749 59.847 58.100 -0.004 0.000 1.164 148 Y CB -0.188 38.275 38.460 0.004 0.000 0.982 148 Y HN 0.004 nan 8.280 nan 0.000 0.515 149 V N 0.475 120.321 119.914 -0.113 0.000 2.343 149 V HA -0.372 3.748 4.120 -0.000 0.000 0.247 149 V C 2.273 178.020 176.094 -0.579 0.000 1.051 149 V CA 2.368 64.412 62.300 -0.427 0.000 1.036 149 V CB -0.565 30.850 31.823 -0.679 0.000 0.654 149 V HN 0.501 nan 8.190 nan 0.000 0.451 150 M N -0.342 118.889 119.600 -0.616 0.000 2.254 150 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 150 M C 2.370 178.469 176.300 -0.335 0.000 1.066 150 M CA 1.953 56.768 55.300 -0.808 0.000 1.123 150 M CB -0.456 31.865 32.600 -0.464 0.000 1.388 150 M HN 0.549 nan 8.290 nan 0.000 0.425 151 E N -0.240 119.794 120.200 -0.277 0.000 2.076 151 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 151 E C 1.595 177.960 176.600 -0.392 0.000 0.979 151 E CA 1.178 57.401 56.400 -0.294 0.000 0.807 151 E CB -0.908 28.596 29.700 -0.327 0.000 0.761 151 E HN 0.671 nan 8.360 nan 0.000 0.454 152 H N -0.432 118.388 119.070 -0.417 0.000 2.520 152 H HA 0.246 4.802 4.556 -0.000 0.000 0.279 152 H C 1.505 176.727 175.328 -0.177 0.000 0.990 152 H CA 0.327 56.151 56.048 -0.374 0.000 1.288 152 H CB 0.465 29.831 29.762 -0.660 0.000 1.446 152 H HN 0.437 nan 8.280 nan 0.000 0.538 153 G N 0.466 109.261 108.800 -0.008 0.000 2.588 153 G HA2 0.221 4.181 3.960 -0.000 0.000 0.281 153 G HA3 0.221 4.181 3.960 -0.000 0.000 0.281 153 G C -0.448 174.598 174.900 0.242 0.000 1.236 153 G CA -0.246 44.942 45.100 0.148 0.000 0.969 153 G HN 0.059 nan 8.290 nan 0.000 0.504 154 T N 0.502 115.200 114.554 0.241 0.000 2.770 154 T HA 0.300 4.650 4.350 -0.000 0.000 0.283 154 T C 0.212 174.929 174.700 0.028 0.000 0.988 154 T CA -0.437 61.742 62.100 0.133 0.000 0.957 154 T CB 1.150 70.067 68.868 0.081 0.000 0.930 154 T HN 0.479 nan 8.240 nan 0.000 0.443 155 K N 3.627 123.909 120.400 -0.198 0.000 2.412 155 K HA 0.203 4.523 4.320 -0.000 0.000 0.281 155 K C 0.920 177.350 176.600 -0.283 0.000 1.027 155 K CA -0.004 55.898 56.287 -0.642 0.000 0.989 155 K CB 0.179 32.300 32.500 -0.631 0.000 0.935 155 K HN 0.722 nan 8.250 nan 0.000 0.475 156 I N 1.386 121.820 120.570 -0.227 0.000 4.240 156 I HA 0.295 4.464 4.170 -0.000 0.000 0.331 156 I C -0.544 175.574 176.117 0.002 0.000 1.381 156 I CA -0.656 60.597 61.300 -0.078 0.000 1.136 156 I CB 0.258 38.243 38.000 -0.024 0.000 1.137 156 I HN 0.573 nan 8.210 nan 0.000 0.411 157 Y N 0.000 120.186 120.300 -0.190 0.000 2.660 157 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 157 Y CA 0.000 58.017 58.100 -0.138 0.000 1.940 157 Y CB 0.000 38.396 38.460 -0.107 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758