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 1eum_1_C DATA FIRST_RESID 2 DATA SEQUENCE LKPEMIEKLN EQMNLELYSS LLYQQMSAWC SYHTFEGAAA FLRRHAQEEM DATA SEQUENCE THMQRLFDYL TDTGNLPRIN TVESPFAEYS SLDELFQETY KHEQLITQKI DATA SEQUENCE NELAHAAMTN QDYPTFNFLQ WYVSEQHEEE KLFKSIIDKL SLAGKSGEGL DATA SEQUENCE YFIDKELSTL D 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.851 176.870 -0.031 0.000 1.165 2 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 2 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 3 K N 3.283 123.671 120.400 -0.020 0.000 2.202 3 K HA 0.347 4.668 4.320 0.002 0.000 0.264 3 K C -1.701 174.886 176.600 -0.021 0.000 1.010 3 K CA -1.443 54.831 56.287 -0.021 0.000 0.940 3 K CB 0.714 33.201 32.500 -0.022 0.000 0.983 3 K HN 0.277 nan 8.250 nan 0.000 0.475 4 P HA -0.262 nan 4.420 nan 0.000 0.215 4 P C 1.105 178.395 177.300 -0.017 0.000 1.157 4 P CA 1.421 64.508 63.100 -0.021 0.000 0.874 4 P CB 0.164 31.852 31.700 -0.020 0.000 0.790 5 E N -0.821 119.369 120.200 -0.016 0.000 2.085 5 E HA -0.225 4.126 4.350 0.002 0.000 0.194 5 E C 1.791 178.386 176.600 -0.008 0.000 0.994 5 E CA 1.652 58.044 56.400 -0.014 0.000 0.801 5 E CB -0.536 29.152 29.700 -0.020 0.000 0.743 5 E HN -0.013 nan 8.360 nan 0.000 0.453 6 M N 0.570 120.167 119.600 -0.005 0.000 2.132 6 M HA -0.083 4.398 4.480 0.002 0.000 0.263 6 M C 2.472 178.783 176.300 0.019 0.000 1.065 6 M CA 1.204 56.512 55.300 0.013 0.000 1.122 6 M CB -0.778 31.836 32.600 0.023 0.000 1.365 6 M HN 0.269 nan 8.290 nan 0.000 0.411 7 I N -0.079 120.492 120.570 0.002 0.000 2.163 7 I HA -0.302 3.870 4.170 0.002 0.000 0.243 7 I C 2.503 178.619 176.117 -0.002 0.000 1.085 7 I CA 1.488 62.783 61.300 -0.008 0.000 1.347 7 I CB -0.566 37.416 38.000 -0.031 0.000 1.044 7 I HN 0.253 nan 8.210 nan 0.000 0.408 8 E N 1.684 121.881 120.200 -0.004 0.000 2.058 8 E HA -0.227 4.124 4.350 0.002 0.000 0.194 8 E C 2.075 178.678 176.600 0.006 0.000 0.997 8 E CA 1.702 58.102 56.400 -0.001 0.000 0.801 8 E CB -0.109 29.587 29.700 -0.005 0.000 0.746 8 E HN 0.263 nan 8.360 nan 0.000 0.450 9 K N -0.288 120.116 120.400 0.008 0.000 2.057 9 K HA -0.083 4.238 4.320 0.002 0.000 0.207 9 K C 2.301 178.913 176.600 0.019 0.000 1.049 9 K CA 1.346 57.639 56.287 0.011 0.000 0.931 9 K CB -0.223 32.283 32.500 0.011 0.000 0.714 9 K HN 0.199 nan 8.250 nan 0.000 0.440 10 L N 0.650 121.893 121.223 0.034 0.000 2.093 10 L HA -0.192 4.150 4.340 0.002 0.000 0.208 10 L C 2.145 179.046 176.870 0.051 0.000 1.085 10 L CA 1.015 55.887 54.840 0.054 0.000 0.755 10 L CB -0.372 41.742 42.059 0.092 0.000 0.904 10 L HN 0.231 nan 8.230 nan 0.000 0.435 11 N N 0.041 118.762 118.700 0.035 0.000 2.188 11 N HA -0.193 4.548 4.740 0.002 0.000 0.184 11 N C 1.743 177.279 175.510 0.044 0.000 1.018 11 N CA 1.151 54.224 53.050 0.037 0.000 0.858 11 N CB 0.138 38.634 38.487 0.016 0.000 0.989 11 N HN 0.265 nan 8.380 nan 0.000 0.426 12 E N -0.463 119.753 120.200 0.028 0.000 2.077 12 E HA -0.250 4.101 4.350 0.002 0.000 0.193 12 E C 1.802 178.419 176.600 0.029 0.000 0.989 12 E CA 0.951 57.364 56.400 0.022 0.000 0.800 12 E CB -0.084 29.620 29.700 0.006 0.000 0.746 12 E HN 0.342 nan 8.360 nan 0.000 0.452 13 Q N 0.746 120.560 119.800 0.024 0.000 2.124 13 Q HA -0.157 4.185 4.340 0.002 0.000 0.202 13 Q C 1.985 178.022 176.000 0.062 0.000 0.977 13 Q CA 1.468 57.282 55.803 0.018 0.000 0.850 13 Q CB -0.156 28.567 28.738 -0.026 0.000 0.901 13 Q HN 0.283 nan 8.270 nan 0.000 0.429 14 M N -0.389 119.265 119.600 0.090 0.000 2.086 14 M HA -0.209 4.273 4.480 0.002 0.000 0.261 14 M C 1.386 177.770 176.300 0.139 0.000 1.067 14 M CA 1.752 57.139 55.300 0.145 0.000 1.116 14 M CB -0.191 32.513 32.600 0.173 0.000 1.348 14 M HN 0.276 nan 8.290 nan 0.000 0.407 15 N N 0.640 119.406 118.700 0.111 0.000 2.188 15 N HA -0.146 4.595 4.740 0.002 0.000 0.184 15 N C 1.708 177.289 175.510 0.118 0.000 1.018 15 N CA 1.188 54.302 53.050 0.106 0.000 0.858 15 N CB -0.363 38.169 38.487 0.077 0.000 0.989 15 N HN 0.308 nan 8.380 nan 0.000 0.426 16 L N 2.406 123.686 121.223 0.095 0.000 2.046 16 L HA -0.114 4.228 4.340 0.002 0.000 0.208 16 L C 2.034 179.005 176.870 0.169 0.000 1.077 16 L CA 1.721 56.626 54.840 0.108 0.000 0.747 16 L CB -0.511 41.576 42.059 0.047 0.000 0.896 16 L HN 0.031 nan 8.230 nan 0.000 0.432 17 E N -0.502 119.787 120.200 0.150 0.000 2.106 17 E HA -0.219 4.133 4.350 0.002 0.000 0.192 17 E C 2.170 178.842 176.600 0.119 0.000 0.984 17 E CA 1.356 57.853 56.400 0.161 0.000 0.806 17 E CB -0.558 29.276 29.700 0.223 0.000 0.750 17 E HN 0.447 nan 8.360 nan 0.000 0.458 18 L N 0.559 121.856 121.223 0.124 0.000 2.017 18 L HA -0.207 4.134 4.340 0.002 0.000 0.208 18 L C 2.421 179.327 176.870 0.060 0.000 1.073 18 L CA 1.743 56.634 54.840 0.084 0.000 0.745 18 L CB -1.005 41.111 42.059 0.095 0.000 0.894 18 L HN 0.091 nan 8.230 nan 0.000 0.432 19 Y N -0.050 120.247 120.300 -0.005 0.000 2.128 19 Y HA -0.260 4.292 4.550 0.003 0.000 0.284 19 Y C 2.587 178.418 175.900 -0.115 0.000 1.154 19 Y CA 2.077 60.156 58.100 -0.034 0.000 1.149 19 Y CB -0.500 37.958 38.460 -0.004 0.000 0.976 19 Y HN 0.282 nan 8.280 nan 0.000 0.505 20 S N -0.679 115.029 115.700 0.014 0.000 2.383 20 S HA -0.262 4.209 4.470 0.002 0.000 0.229 20 S C 2.215 176.444 174.600 -0.618 0.000 1.030 20 S CA 1.348 59.391 58.200 -0.261 0.000 1.002 20 S CB -0.715 62.513 63.200 0.047 0.000 0.829 20 S HN 0.596 nan 8.310 nan 0.000 0.467 21 S N 1.279 116.803 115.700 -0.294 0.000 2.348 21 S HA 0.025 4.496 4.470 0.002 0.000 0.221 21 S C 1.762 176.240 174.600 -0.203 0.000 1.033 21 S CA 0.961 59.045 58.200 -0.193 0.000 1.010 21 S CB -0.444 62.718 63.200 -0.063 0.000 0.891 21 S HN 0.463 nan 8.310 nan 0.000 0.442 22 L N 1.056 122.142 121.223 -0.229 0.000 2.191 22 L HA -0.049 4.292 4.340 0.002 0.000 0.212 22 L C 2.426 179.131 176.870 -0.276 0.000 1.103 22 L CA 0.599 55.318 54.840 -0.202 0.000 0.769 22 L CB -0.527 41.425 42.059 -0.179 0.000 0.908 22 L HN 0.361 nan 8.230 nan 0.000 0.438 23 L N -1.113 119.807 121.223 -0.506 0.000 2.056 23 L HA -0.197 4.145 4.340 0.002 0.000 0.207 23 L C 2.440 179.216 176.870 -0.157 0.000 1.078 23 L CA 1.785 56.334 54.840 -0.485 0.000 0.749 23 L CB -0.543 41.041 42.059 -0.792 0.000 0.901 23 L HN 0.069 nan 8.230 nan 0.000 0.433 24 Y N -0.501 119.702 120.300 -0.161 0.000 2.352 24 Y HA -0.145 4.406 4.550 0.002 0.000 0.292 24 Y C 2.737 178.611 175.900 -0.044 0.000 1.136 24 Y CA 1.109 59.156 58.100 -0.088 0.000 1.227 24 Y CB -0.997 37.443 38.460 -0.033 0.000 0.991 24 Y HN 0.377 nan 8.280 nan 0.000 0.545 25 Q N 0.512 120.372 119.800 0.099 0.000 2.016 25 Q HA -0.204 4.138 4.340 0.002 0.000 0.200 25 Q C 2.324 178.373 176.000 0.083 0.000 0.978 25 Q CA 1.893 57.740 55.803 0.074 0.000 0.833 25 Q CB -0.284 28.472 28.738 0.030 0.000 0.895 25 Q HN 0.309 nan 8.270 nan 0.000 0.427 26 Q N -0.350 119.485 119.800 0.059 0.000 2.096 26 Q HA -0.111 4.231 4.340 0.002 0.000 0.204 26 Q C 1.939 178.021 176.000 0.136 0.000 0.982 26 Q CA 2.038 57.900 55.803 0.099 0.000 0.850 26 Q CB -0.199 28.579 28.738 0.067 0.000 0.901 26 Q HN 0.517 nan 8.270 nan 0.000 0.422 27 M N -0.528 119.131 119.600 0.098 0.000 2.117 27 M HA -0.179 4.302 4.480 0.002 0.000 0.262 27 M C 2.276 178.658 176.300 0.137 0.000 1.065 27 M CA 1.769 57.109 55.300 0.067 0.000 1.114 27 M CB -0.449 32.102 32.600 -0.081 0.000 1.361 27 M HN 0.370 nan 8.290 nan 0.000 0.408 28 S N 0.729 116.507 115.700 0.130 0.000 2.400 28 S HA -0.151 4.320 4.470 0.002 0.000 0.232 28 S C 2.020 176.753 174.600 0.223 0.000 1.025 28 S CA 1.223 59.522 58.200 0.164 0.000 0.993 28 S CB -0.548 62.734 63.200 0.137 0.000 0.808 28 S HN 0.454 nan 8.310 nan 0.000 0.478 29 A N 0.904 123.855 122.820 0.219 0.000 1.877 29 A HA -0.061 4.260 4.320 0.002 0.000 0.216 29 A C 1.912 179.691 177.584 0.326 0.000 1.186 29 A CA 1.410 53.584 52.037 0.229 0.000 0.620 29 A CB -1.610 17.508 19.000 0.197 0.000 0.822 29 A HN 0.843 nan 8.150 nan 0.000 0.443 30 W N 0.204 121.620 121.300 0.195 0.000 2.338 30 W HA -0.281 4.380 4.660 0.002 0.000 0.304 30 W C 2.337 179.098 176.519 0.403 0.000 1.212 30 W CA 2.088 59.620 57.345 0.311 0.000 1.264 30 W CB -0.480 29.122 29.460 0.237 0.000 1.142 30 W HN 0.388 nan 8.180 nan 0.000 0.512 31 C N -0.605 119.103 119.300 0.679 0.000 2.432 31 C HA -0.180 4.281 4.460 0.002 0.000 0.277 31 C C 2.957 178.162 174.990 0.359 0.000 1.249 31 C CA 1.632 61.009 59.018 0.598 0.000 1.725 31 C CB -1.444 26.560 27.740 0.440 0.000 2.028 31 C HN 0.379 nan 8.230 nan 0.000 0.477 32 S N -0.711 115.146 115.700 0.263 0.000 2.359 32 S HA -0.218 4.254 4.470 0.002 0.000 0.224 32 S C 1.659 176.305 174.600 0.077 0.000 1.035 32 S CA 1.636 59.929 58.200 0.155 0.000 1.018 32 S CB -0.571 62.717 63.200 0.147 0.000 0.876 32 S HN 0.700 nan 8.310 nan 0.000 0.448 33 Y N 1.393 121.657 120.300 -0.060 0.000 2.333 33 Y HA -0.142 4.409 4.550 0.002 0.000 0.290 33 Y C 1.635 177.246 175.900 -0.481 0.000 1.144 33 Y CA 1.643 59.596 58.100 -0.244 0.000 1.228 33 Y CB -0.225 38.078 38.460 -0.261 0.000 0.985 33 Y HN 0.405 nan 8.280 nan 0.000 0.542 34 H N -0.646 118.221 119.070 -0.337 0.000 2.520 34 H HA 0.184 4.741 4.556 0.002 0.000 0.284 34 H C 1.024 176.026 175.328 -0.543 0.000 1.037 34 H CA 0.747 56.502 56.048 -0.488 0.000 1.168 34 H CB 0.003 29.355 29.762 -0.684 0.000 1.497 34 H HN 0.310 nan 8.280 nan 0.000 0.547 35 T N -3.601 110.744 114.554 -0.348 0.000 5.686 35 T HA -0.238 4.114 4.350 0.002 0.000 0.270 35 T C -0.043 174.412 174.700 -0.408 0.000 2.203 35 T CA 0.527 62.383 62.100 -0.406 0.000 3.730 35 T CB -2.805 65.775 68.868 -0.480 0.000 0.770 35 T HN 0.270 nan 8.240 nan 0.000 1.144 36 F N 1.923 121.916 119.950 0.071 0.000 2.467 36 F HA 0.542 5.070 4.527 0.002 0.000 0.349 36 F C 1.536 177.394 175.800 0.097 0.000 1.182 36 F CA -1.095 56.965 58.000 0.099 0.000 1.279 36 F CB 0.662 39.765 39.000 0.172 0.000 1.626 36 F HN 0.032 nan 8.300 nan 0.000 0.596 37 E N 1.433 121.731 120.200 0.163 0.000 2.153 37 E HA -0.128 4.224 4.350 0.002 0.000 0.194 37 E C 2.331 179.016 176.600 0.142 0.000 0.988 37 E CA 0.993 57.468 56.400 0.125 0.000 0.811 37 E CB -0.267 29.469 29.700 0.060 0.000 0.746 37 E HN 0.706 nan 8.360 nan 0.000 0.466 38 G N 0.911 109.794 108.800 0.137 0.000 2.404 38 G HA2 -0.195 3.766 3.960 0.002 0.000 0.215 38 G HA3 -0.195 3.766 3.960 0.002 0.000 0.215 38 G C 1.733 176.740 174.900 0.178 0.000 1.174 38 G CA 1.232 46.399 45.100 0.111 0.000 0.780 38 G HN 0.405 nan 8.290 nan 0.000 0.537 39 A N 1.097 124.058 122.820 0.234 0.000 1.933 39 A HA 0.294 4.616 4.320 0.002 0.000 0.218 39 A C 2.789 180.572 177.584 0.331 0.000 1.175 39 A CA 2.158 54.391 52.037 0.326 0.000 0.628 39 A CB -0.709 18.513 19.000 0.370 0.000 0.814 39 A HN 0.753 nan 8.150 nan 0.000 0.444 40 A N 0.019 123.001 122.820 0.271 0.000 1.877 40 A HA 0.140 4.461 4.320 0.002 0.000 0.216 40 A C 2.526 180.225 177.584 0.192 0.000 1.186 40 A CA 2.142 54.311 52.037 0.220 0.000 0.620 40 A CB -1.088 18.031 19.000 0.198 0.000 0.822 40 A HN 1.065 nan 8.150 nan 0.000 0.443 41 A N -1.046 121.886 122.820 0.186 0.000 1.883 41 A HA -0.109 4.213 4.320 0.002 0.000 0.217 41 A C 2.078 179.778 177.584 0.193 0.000 1.186 41 A CA 1.769 53.901 52.037 0.159 0.000 0.624 41 A CB -0.805 18.278 19.000 0.138 0.000 0.822 41 A HN 0.757 nan 8.150 nan 0.000 0.444 42 F N 0.460 120.469 119.950 0.099 0.000 2.126 42 F HA -0.140 4.388 4.527 0.002 0.000 0.299 42 F C 1.855 177.750 175.800 0.160 0.000 1.096 42 F CA 1.824 59.891 58.000 0.111 0.000 1.255 42 F CB -0.281 38.758 39.000 0.065 0.000 0.997 42 F HN 0.139 nan 8.300 nan 0.000 0.479 43 L N -0.332 120.959 121.223 0.113 0.000 2.156 43 L HA -0.129 4.213 4.340 0.002 0.000 0.208 43 L C 2.651 179.542 176.870 0.036 0.000 1.095 43 L CA 1.104 55.941 54.840 -0.006 0.000 0.770 43 L CB -0.591 41.501 42.059 0.055 0.000 0.914 43 L HN 0.016 nan 8.230 nan 0.000 0.439 44 R N -0.190 120.350 120.500 0.066 0.000 2.081 44 R HA -0.124 4.217 4.340 0.002 0.000 0.235 44 R C 2.491 178.806 176.300 0.025 0.000 1.131 44 R CA 1.335 57.472 56.100 0.062 0.000 0.960 44 R CB -0.085 30.256 30.300 0.067 0.000 0.856 44 R HN 0.242 nan 8.270 nan 0.000 0.436 45 R N -0.923 119.569 120.500 -0.013 0.000 2.096 45 R HA -0.122 4.220 4.340 0.002 0.000 0.235 45 R C 1.987 178.189 176.300 -0.163 0.000 1.127 45 R CA 1.210 57.262 56.100 -0.079 0.000 0.968 45 R CB -0.263 29.981 30.300 -0.093 0.000 0.861 45 R HN 0.459 nan 8.270 nan 0.000 0.440 46 H N -0.649 118.295 119.070 -0.211 0.000 2.529 46 H HA 0.073 4.631 4.556 0.003 0.000 0.277 46 H C 1.835 177.208 175.328 0.076 0.000 0.999 46 H CA 0.975 56.937 56.048 -0.143 0.000 1.256 46 H CB 0.349 29.923 29.762 -0.313 0.000 1.402 46 H HN 0.262 nan 8.280 nan 0.000 0.566 47 A N 0.652 123.578 122.820 0.178 0.000 1.929 47 A HA -0.158 4.163 4.320 0.002 0.000 0.216 47 A C 2.332 179.951 177.584 0.059 0.000 1.176 47 A CA 1.155 53.298 52.037 0.176 0.000 0.628 47 A CB -0.337 18.738 19.000 0.125 0.000 0.816 47 A HN 0.342 nan 8.150 nan 0.000 0.444 48 Q N -0.490 119.319 119.800 0.015 0.000 2.050 48 Q HA -0.215 4.127 4.340 0.002 0.000 0.202 48 Q C 2.078 178.061 176.000 -0.027 0.000 0.980 48 Q CA 1.835 57.632 55.803 -0.010 0.000 0.840 48 Q CB -0.147 28.578 28.738 -0.022 0.000 0.898 48 Q HN 0.790 nan 8.270 nan 0.000 0.424 49 E N -0.224 119.927 120.200 -0.082 0.000 2.058 49 E HA -0.251 4.101 4.350 0.002 0.000 0.194 49 E C 1.828 178.311 176.600 -0.195 0.000 0.997 49 E CA 1.246 57.571 56.400 -0.126 0.000 0.801 49 E CB 0.108 29.650 29.700 -0.263 0.000 0.746 49 E HN 0.234 nan 8.360 nan 0.000 0.450 50 E N 0.226 120.331 120.200 -0.157 0.000 2.118 50 E HA -0.200 4.151 4.350 0.002 0.000 0.195 50 E C 1.815 178.408 176.600 -0.013 0.000 0.992 50 E CA 0.952 57.250 56.400 -0.170 0.000 0.804 50 E CB -0.274 29.425 29.700 -0.001 0.000 0.741 50 E HN 0.250 nan 8.360 nan 0.000 0.458 51 M N 0.356 119.964 119.600 0.013 0.000 2.213 51 M HA -0.137 4.345 4.480 0.002 0.000 0.263 51 M C 2.063 178.421 176.300 0.097 0.000 1.062 51 M CA 1.927 57.255 55.300 0.047 0.000 1.105 51 M CB -0.608 32.002 32.600 0.017 0.000 1.385 51 M HN 0.187 nan 8.290 nan 0.000 0.417 52 T N -3.054 111.568 114.554 0.112 0.000 2.867 52 T HA -0.155 4.196 4.350 0.002 0.000 0.268 52 T C 1.737 176.627 174.700 0.317 0.000 1.057 52 T CA 1.691 63.894 62.100 0.171 0.000 1.136 52 T CB -1.048 67.922 68.868 0.171 0.000 0.874 52 T HN 0.605 nan 8.240 nan 0.000 0.466 53 H N -0.092 119.122 119.070 0.239 0.000 2.389 53 H HA 0.066 4.623 4.556 0.002 0.000 0.299 53 H C 2.477 178.037 175.328 0.385 0.000 1.081 53 H CA 1.295 57.583 56.048 0.400 0.000 1.345 53 H CB -0.120 29.929 29.762 0.478 0.000 1.393 53 H HN 0.229 nan 8.280 nan 0.000 0.520 54 M N 0.947 120.776 119.600 0.382 0.000 2.086 54 M HA -0.189 4.292 4.480 0.002 0.000 0.261 54 M C 1.950 178.412 176.300 0.269 0.000 1.067 54 M CA 1.531 57.000 55.300 0.281 0.000 1.116 54 M CB -0.250 32.454 32.600 0.173 0.000 1.348 54 M HN 0.240 nan 8.290 nan 0.000 0.407 55 Q N 0.242 120.159 119.800 0.194 0.000 2.096 55 Q HA -0.180 4.162 4.340 0.002 0.000 0.204 55 Q C 2.156 178.304 176.000 0.248 0.000 0.982 55 Q CA 1.639 57.535 55.803 0.155 0.000 0.850 55 Q CB -0.506 28.270 28.738 0.064 0.000 0.901 55 Q HN 0.562 nan 8.270 nan 0.000 0.422 56 R N -0.150 120.490 120.500 0.234 0.000 2.105 56 R HA -0.092 4.250 4.340 0.002 0.000 0.239 56 R C 2.428 178.996 176.300 0.447 0.000 1.135 56 R CA 0.918 57.169 56.100 0.251 0.000 0.967 56 R CB -0.170 30.174 30.300 0.073 0.000 0.861 56 R HN 0.204 nan 8.270 nan 0.000 0.442 57 L N -0.888 120.631 121.223 0.494 0.000 2.072 57 L HA -0.139 4.202 4.340 0.002 0.000 0.205 57 L C 2.119 179.170 176.870 0.302 0.000 1.079 57 L CA 0.940 56.042 54.840 0.438 0.000 0.752 57 L CB -0.369 41.890 42.059 0.334 0.000 0.906 57 L HN 0.142 nan 8.230 nan 0.000 0.436 58 F N 1.230 121.270 119.950 0.150 0.000 2.091 58 F HA -0.327 4.201 4.527 0.002 0.000 0.299 58 F C 2.188 178.021 175.800 0.055 0.000 1.103 58 F CA 2.022 60.074 58.000 0.086 0.000 1.228 58 F CB -0.136 38.910 39.000 0.078 0.000 0.984 58 F HN 0.152 nan 8.300 nan 0.000 0.477 59 D N -0.854 119.719 120.400 0.288 0.000 2.097 59 D HA -0.245 4.396 4.640 0.002 0.000 0.195 59 D C 1.972 178.274 176.300 0.003 0.000 0.989 59 D CA 1.610 55.694 54.000 0.140 0.000 0.827 59 D CB -0.932 39.969 40.800 0.168 0.000 0.966 59 D HN 0.411 nan 8.370 nan 0.000 0.456 60 Y N 1.377 121.587 120.300 -0.149 0.000 2.114 60 Y HA -0.193 4.359 4.550 0.002 0.000 0.282 60 Y C 2.217 177.945 175.900 -0.286 0.000 1.165 60 Y CA 1.321 59.199 58.100 -0.370 0.000 1.148 60 Y CB -0.520 37.393 38.460 -0.910 0.000 0.972 60 Y HN -0.059 nan 8.280 nan 0.000 0.504 61 L N -0.551 120.533 121.223 -0.232 0.000 2.042 61 L HA -0.254 4.087 4.340 0.002 0.000 0.210 61 L C 2.591 179.269 176.870 -0.320 0.000 1.076 61 L CA 2.107 56.772 54.840 -0.291 0.000 0.749 61 L CB -0.958 40.975 42.059 -0.210 0.000 0.893 61 L HN 0.433 nan 8.230 nan 0.000 0.432 62 T N -4.669 109.699 114.554 -0.310 0.000 2.857 62 T HA -0.137 4.214 4.350 0.002 0.000 0.266 62 T C 1.504 176.080 174.700 -0.207 0.000 1.048 62 T CA 1.026 62.970 62.100 -0.260 0.000 1.139 62 T CB -0.321 68.395 68.868 -0.252 0.000 0.874 62 T HN 0.142 nan 8.240 nan 0.000 0.455 63 D N 2.355 122.627 120.400 -0.213 0.000 2.149 63 D HA -0.076 4.565 4.640 0.002 0.000 0.198 63 D C 2.258 178.416 176.300 -0.236 0.000 0.990 63 D CA 1.957 55.843 54.000 -0.191 0.000 0.839 63 D CB -0.638 40.054 40.800 -0.180 0.000 0.948 63 D HN 0.717 nan 8.370 nan 0.000 0.460 64 T N -3.085 111.257 114.554 -0.354 0.000 3.252 64 T HA 0.335 4.686 4.350 0.002 0.000 0.250 64 T C 1.441 176.008 174.700 -0.222 0.000 1.123 64 T CA 0.442 62.343 62.100 -0.332 0.000 1.006 64 T CB -0.016 68.550 68.868 -0.503 0.000 0.992 64 T HN 0.211 nan 8.240 nan 0.000 0.547 65 G N 1.352 110.040 108.800 -0.187 0.000 2.147 65 G HA2 -0.233 3.728 3.960 0.002 0.000 0.244 65 G HA3 -0.233 3.728 3.960 0.002 0.000 0.244 65 G C -0.144 174.674 174.900 -0.137 0.000 1.005 65 G CA -0.171 44.846 45.100 -0.138 0.000 0.713 65 G HN 0.632 nan 8.290 nan 0.000 0.515 66 N N -0.843 117.755 118.700 -0.171 0.000 2.483 66 N HA 0.614 5.355 4.740 0.002 0.000 0.285 66 N C -0.741 174.668 175.510 -0.168 0.000 1.210 66 N CA -0.684 52.274 53.050 -0.154 0.000 0.931 66 N CB 1.823 40.214 38.487 -0.160 0.000 1.220 66 N HN 0.176 nan 8.380 nan 0.000 0.542 67 L N 2.914 124.054 121.223 -0.140 0.000 2.313 67 L HA 0.402 4.743 4.340 0.002 0.000 0.273 67 L C -2.286 174.494 176.870 -0.151 0.000 1.028 67 L CA -1.672 53.081 54.840 -0.144 0.000 0.871 67 L CB 0.480 42.487 42.059 -0.087 0.000 1.242 67 L HN 0.337 nan 8.230 nan 0.000 0.434 68 P HA 0.066 nan 4.420 nan 0.000 0.266 68 P C -0.985 176.280 177.300 -0.059 0.000 1.195 68 P CA -0.030 62.945 63.100 -0.207 0.000 0.768 68 P CB 0.507 31.887 31.700 -0.533 0.000 0.838 69 R N 3.845 124.351 120.500 0.011 0.000 2.451 69 R HA 0.388 4.730 4.340 0.002 0.000 0.307 69 R C -0.630 175.721 176.300 0.084 0.000 0.965 69 R CA -0.753 55.375 56.100 0.048 0.000 0.865 69 R CB 0.590 30.902 30.300 0.021 0.000 1.174 69 R HN 0.454 nan 8.270 nan 0.000 0.455 70 I N 4.809 125.447 120.570 0.114 0.000 2.396 70 I HA 0.092 4.264 4.170 0.002 0.000 0.289 70 I C 0.506 176.667 176.117 0.072 0.000 1.056 70 I CA -0.195 61.170 61.300 0.108 0.000 1.365 70 I CB 0.651 38.721 38.000 0.116 0.000 1.407 70 I HN 0.444 nan 8.210 nan 0.000 0.509 71 N N 3.971 122.709 118.700 0.064 0.000 2.478 71 N HA 0.281 5.023 4.740 0.002 0.000 0.275 71 N C -0.151 175.388 175.510 0.049 0.000 1.221 71 N CA -0.417 52.662 53.050 0.047 0.000 0.979 71 N CB 1.041 39.550 38.487 0.037 0.000 1.202 71 N HN 0.433 nan 8.380 nan 0.000 0.564 72 T N 0.590 115.167 114.554 0.039 0.000 2.946 72 T HA 0.102 4.453 4.350 0.002 0.000 0.312 72 T C 0.046 174.779 174.700 0.056 0.000 1.066 72 T CA 0.045 62.170 62.100 0.041 0.000 1.138 72 T CB 0.223 69.109 68.868 0.031 0.000 1.014 72 T HN 0.093 nan 8.240 nan 0.000 0.544 73 V N 4.055 124.011 119.914 0.070 0.000 2.378 73 V HA 0.295 4.416 4.120 0.002 0.000 0.288 73 V C 0.471 176.639 176.094 0.124 0.000 1.016 73 V CA -0.876 61.493 62.300 0.114 0.000 0.840 73 V CB 1.435 33.330 31.823 0.119 0.000 0.994 73 V HN 0.837 nan 8.190 nan 0.000 0.431 74 E N 1.912 122.204 120.200 0.152 0.000 2.398 74 E HA 0.123 4.475 4.350 0.002 0.000 0.263 74 E C 0.379 177.102 176.600 0.205 0.000 1.046 74 E CA -0.008 56.481 56.400 0.149 0.000 0.908 74 E CB 0.823 30.592 29.700 0.116 0.000 0.963 74 E HN 0.730 nan 8.360 nan 0.000 0.431 75 S N 3.432 119.217 115.700 0.141 0.000 2.537 75 S HA 0.059 4.530 4.470 0.002 0.000 0.286 75 S C -1.490 173.210 174.600 0.168 0.000 1.299 75 S CA -1.237 57.041 58.200 0.130 0.000 1.067 75 S CB 0.604 63.869 63.200 0.108 0.000 0.864 75 S HN 0.385 nan 8.310 nan 0.000 0.494 76 P HA 0.100 nan 4.420 nan 0.000 0.249 76 P C 0.156 177.493 177.300 0.061 0.000 1.229 76 P CA -0.206 62.892 63.100 -0.004 0.000 0.788 76 P CB -0.130 31.412 31.700 -0.263 0.000 1.072 77 F N 2.212 122.159 119.950 -0.005 0.000 2.602 77 F HA 0.285 4.813 4.527 0.002 0.000 0.385 77 F C 0.392 176.170 175.800 -0.036 0.000 1.063 77 F CA 0.278 58.277 58.000 -0.003 0.000 1.233 77 F CB 0.308 39.308 39.000 0.000 0.000 1.067 77 F HN 0.073 nan 8.300 nan 0.000 0.564 78 A N 5.369 127.738 122.820 -0.753 0.000 2.602 78 A HA 0.596 4.917 4.320 0.002 0.000 0.290 78 A C -1.382 175.640 177.584 -0.936 0.000 1.114 78 A CA -0.974 50.668 52.037 -0.660 0.000 0.683 78 A CB 1.334 20.000 19.000 -0.557 0.000 1.281 78 A HN 0.619 nan 8.150 nan 0.000 0.416 79 E N 0.266 120.032 120.200 -0.723 0.000 2.179 79 E HA 0.546 4.897 4.350 0.002 0.000 0.275 79 E C -1.784 174.348 176.600 -0.779 0.000 0.945 79 E CA -0.203 55.892 56.400 -0.508 0.000 0.792 79 E CB 1.754 31.370 29.700 -0.139 0.000 1.125 79 E HN 0.531 nan 8.360 nan 0.000 0.397 80 Y N 0.175 120.341 120.300 -0.223 0.000 2.409 80 Y HA 0.072 4.624 4.550 0.003 0.000 0.343 80 Y C 1.433 177.271 175.900 -0.103 0.000 0.973 80 Y CA -0.647 57.200 58.100 -0.422 0.000 1.064 80 Y CB 1.995 39.775 38.460 -1.132 0.000 1.207 80 Y HN 0.526 nan 8.280 nan 0.000 0.452 81 S N 0.434 116.176 115.700 0.072 0.000 2.368 81 S HA -0.041 4.430 4.470 0.002 0.000 0.224 81 S C 0.622 175.336 174.600 0.189 0.000 1.029 81 S CA 0.866 59.146 58.200 0.133 0.000 0.988 81 S CB -0.246 63.001 63.200 0.078 0.000 0.838 81 S HN 0.631 nan 8.310 nan 0.000 0.462 82 S N -0.307 115.437 115.700 0.073 0.000 2.685 82 S HA 0.622 5.093 4.470 0.002 0.000 0.282 82 S C 0.253 174.795 174.600 -0.095 0.000 1.159 82 S CA -0.775 57.495 58.200 0.116 0.000 0.833 82 S CB 1.184 64.431 63.200 0.078 0.000 1.151 82 S HN 0.078 nan 8.310 nan 0.000 0.485 83 L N 1.395 122.621 121.223 0.006 0.000 2.056 83 L HA 0.017 4.358 4.340 0.002 0.000 0.207 83 L C 1.986 178.786 176.870 -0.118 0.000 1.078 83 L CA 2.417 57.162 54.840 -0.158 0.000 0.749 83 L CB -1.045 40.797 42.059 -0.362 0.000 0.901 83 L HN 0.868 nan 8.230 nan 0.000 0.433 84 D N -1.283 119.086 120.400 -0.052 0.000 2.178 84 D HA -0.245 4.396 4.640 0.002 0.000 0.202 84 D C 1.780 178.058 176.300 -0.037 0.000 0.974 84 D CA 0.951 54.949 54.000 -0.004 0.000 0.841 84 D CB -0.388 40.403 40.800 -0.015 0.000 0.953 84 D HN 0.560 nan 8.370 nan 0.000 0.478 85 E N 0.954 121.101 120.200 -0.088 0.000 2.110 85 E HA -0.148 4.203 4.350 0.002 0.000 0.193 85 E C 2.379 178.855 176.600 -0.207 0.000 0.988 85 E CA 0.315 56.662 56.400 -0.089 0.000 0.804 85 E CB -0.063 29.605 29.700 -0.053 0.000 0.745 85 E HN 0.284 nan 8.360 nan 0.000 0.458 86 L N -0.090 120.848 121.223 -0.475 0.000 1.994 86 L HA -0.187 4.154 4.340 0.002 0.000 0.208 86 L C 2.326 178.858 176.870 -0.563 0.000 1.071 86 L CA 1.496 55.789 54.840 -0.912 0.000 0.745 86 L CB -0.342 40.960 42.059 -1.262 0.000 0.892 86 L HN 0.074 nan 8.230 nan 0.000 0.431 87 F N -0.296 119.490 119.950 -0.273 0.000 2.293 87 F HA -0.188 4.341 4.527 0.002 0.000 0.300 87 F C 2.683 178.468 175.800 -0.024 0.000 1.086 87 F CA 0.964 58.894 58.000 -0.117 0.000 1.375 87 F CB -0.456 38.475 39.000 -0.115 0.000 1.045 87 F HN 0.186 nan 8.300 nan 0.000 0.516 88 Q N 0.348 120.215 119.800 0.112 0.000 2.050 88 Q HA -0.181 4.161 4.340 0.002 0.000 0.202 88 Q C 2.244 178.323 176.000 0.131 0.000 0.980 88 Q CA 1.289 57.169 55.803 0.128 0.000 0.840 88 Q CB -0.390 28.388 28.738 0.067 0.000 0.898 88 Q HN 0.376 nan 8.270 nan 0.000 0.424 89 E N -0.082 120.136 120.200 0.030 0.000 2.038 89 E HA -0.149 4.202 4.350 0.002 0.000 0.195 89 E C 2.100 178.738 176.600 0.063 0.000 1.000 89 E CA 1.953 58.371 56.400 0.031 0.000 0.803 89 E CB -0.502 29.179 29.700 -0.031 0.000 0.750 89 E HN 0.587 nan 8.360 nan 0.000 0.448 90 T N -0.972 113.592 114.554 0.018 0.000 2.759 90 T HA -0.243 4.109 4.350 0.002 0.000 0.269 90 T C 2.039 176.753 174.700 0.022 0.000 1.042 90 T CA 1.478 63.590 62.100 0.020 0.000 1.140 90 T CB -0.665 68.180 68.868 -0.038 0.000 0.864 90 T HN 0.132 nan 8.240 nan 0.000 0.455 91 Y N 2.859 123.169 120.300 0.017 0.000 2.145 91 Y HA 0.012 4.563 4.550 0.002 0.000 0.286 91 Y C 2.379 178.282 175.900 0.005 0.000 1.145 91 Y CA 1.309 59.420 58.100 0.017 0.000 1.148 91 Y CB -0.324 38.187 38.460 0.085 0.000 0.981 91 Y HN 0.175 nan 8.280 nan 0.000 0.507 92 K N -1.018 119.368 120.400 -0.022 0.000 2.063 92 K HA -0.273 4.048 4.320 0.002 0.000 0.208 92 K C 2.181 178.735 176.600 -0.077 0.000 1.048 92 K CA 1.719 57.950 56.287 -0.093 0.000 0.928 92 K CB -0.762 31.749 32.500 0.019 0.000 0.713 92 K HN 0.528 nan 8.250 nan 0.000 0.442 93 H N 1.215 120.239 119.070 -0.077 0.000 2.353 93 H HA -0.075 4.483 4.556 0.002 0.000 0.300 93 H C 1.827 177.108 175.328 -0.079 0.000 1.090 93 H CA 1.223 57.247 56.048 -0.040 0.000 1.327 93 H CB 0.488 30.276 29.762 0.043 0.000 1.383 93 H HN 0.165 nan 8.280 nan 0.000 0.508 94 E N 0.801 120.922 120.200 -0.132 0.000 2.110 94 E HA -0.164 4.188 4.350 0.002 0.000 0.193 94 E C 2.273 178.745 176.600 -0.214 0.000 0.988 94 E CA 0.746 57.030 56.400 -0.193 0.000 0.804 94 E CB -0.138 29.397 29.700 -0.274 0.000 0.745 94 E HN 0.659 nan 8.360 nan 0.000 0.458 95 Q N 0.055 119.680 119.800 -0.293 0.000 2.084 95 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 95 Q C 2.344 178.231 176.000 -0.189 0.000 0.978 95 Q CA 0.953 56.596 55.803 -0.267 0.000 0.844 95 Q CB -0.190 28.338 28.738 -0.350 0.000 0.898 95 Q HN 0.154 nan 8.270 nan 0.000 0.426 96 L N 0.664 121.764 121.223 -0.206 0.000 2.046 96 L HA -0.171 4.170 4.340 0.002 0.000 0.208 96 L C 1.941 178.701 176.870 -0.183 0.000 1.077 96 L CA 1.613 56.341 54.840 -0.186 0.000 0.747 96 L CB -0.383 41.550 42.059 -0.210 0.000 0.896 96 L HN 0.175 nan 8.230 nan 0.000 0.432 97 I N -0.651 119.780 120.570 -0.231 0.000 2.208 97 I HA -0.317 3.855 4.170 0.002 0.000 0.245 97 I C 2.214 178.287 176.117 -0.073 0.000 1.097 97 I CA 1.801 63.014 61.300 -0.144 0.000 1.363 97 I CB -0.677 37.263 38.000 -0.101 0.000 1.051 97 I HN 0.324 nan 8.210 nan 0.000 0.413 98 T N -0.211 114.299 114.554 -0.073 0.000 2.746 98 T HA -0.272 4.079 4.350 0.002 0.000 0.267 98 T C 1.829 176.501 174.700 -0.046 0.000 1.039 98 T CA 1.442 63.515 62.100 -0.045 0.000 1.142 98 T CB -0.298 68.542 68.868 -0.047 0.000 0.866 98 T HN 0.433 nan 8.240 nan 0.000 0.444 99 Q N 0.551 120.313 119.800 -0.063 0.000 2.096 99 Q HA -0.199 4.143 4.340 0.002 0.000 0.204 99 Q C 2.043 178.019 176.000 -0.039 0.000 0.982 99 Q CA 1.246 57.019 55.803 -0.050 0.000 0.850 99 Q CB 0.015 28.718 28.738 -0.060 0.000 0.901 99 Q HN 0.164 nan 8.270 nan 0.000 0.422 100 K N 0.558 120.928 120.400 -0.050 0.000 2.097 100 K HA -0.089 4.232 4.320 0.002 0.000 0.206 100 K C 2.030 178.609 176.600 -0.035 0.000 1.049 100 K CA 0.713 56.975 56.287 -0.041 0.000 0.933 100 K CB -0.362 32.105 32.500 -0.054 0.000 0.717 100 K HN 0.308 nan 8.250 nan 0.000 0.442 101 I N 1.946 122.490 120.570 -0.042 0.000 2.286 101 I HA -0.233 3.938 4.170 0.002 0.000 0.248 101 I C 1.598 177.704 176.117 -0.018 0.000 1.115 101 I CA 1.137 62.407 61.300 -0.050 0.000 1.392 101 I CB -1.077 36.899 38.000 -0.041 0.000 1.065 101 I HN 0.164 nan 8.210 nan 0.000 0.418 102 N N 0.940 119.638 118.700 -0.003 0.000 2.188 102 N HA -0.165 4.576 4.740 0.002 0.000 0.184 102 N C 1.748 177.297 175.510 0.065 0.000 1.018 102 N CA 1.051 54.117 53.050 0.026 0.000 0.858 102 N CB -0.165 38.326 38.487 0.007 0.000 0.989 102 N HN 0.476 nan 8.380 nan 0.000 0.426 103 E N 0.546 120.774 120.200 0.047 0.000 2.150 103 E HA -0.066 4.285 4.350 0.002 0.000 0.193 103 E C 1.971 178.627 176.600 0.093 0.000 0.985 103 E CA 0.404 56.854 56.400 0.083 0.000 0.814 103 E CB -0.024 29.702 29.700 0.043 0.000 0.752 103 E HN 0.276 nan 8.360 nan 0.000 0.466 104 L N 0.299 121.553 121.223 0.050 0.000 2.109 104 L HA -0.129 4.212 4.340 0.002 0.000 0.207 104 L C 2.446 179.366 176.870 0.084 0.000 1.086 104 L CA 0.850 55.715 54.840 0.041 0.000 0.760 104 L CB -0.229 41.828 42.059 -0.005 0.000 0.910 104 L HN 0.145 nan 8.230 nan 0.000 0.437 105 A N -1.045 121.842 122.820 0.112 0.000 1.930 105 A HA -0.290 4.031 4.320 0.002 0.000 0.217 105 A C 2.052 179.809 177.584 0.288 0.000 1.175 105 A CA 1.720 53.892 52.037 0.226 0.000 0.627 105 A CB -0.718 18.394 19.000 0.187 0.000 0.815 105 A HN 0.519 nan 8.150 nan 0.000 0.443 106 H N 0.317 119.449 119.070 0.102 0.000 2.321 106 H HA 0.041 4.598 4.556 0.002 0.000 0.300 106 H C 2.181 177.522 175.328 0.021 0.000 1.087 106 H CA 1.823 57.903 56.048 0.053 0.000 1.319 106 H CB -0.425 29.355 29.762 0.030 0.000 1.379 106 H HN 0.357 nan 8.280 nan 0.000 0.501 107 A N 0.850 123.644 122.820 -0.044 0.000 1.908 107 A HA -0.107 4.214 4.320 0.002 0.000 0.218 107 A C 2.652 180.175 177.584 -0.101 0.000 1.181 107 A CA 2.032 53.998 52.037 -0.117 0.000 0.627 107 A CB -1.360 17.621 19.000 -0.032 0.000 0.818 107 A HN 0.620 nan 8.150 nan 0.000 0.445 108 A N -1.151 121.658 122.820 -0.018 0.000 1.877 108 A HA -0.101 4.220 4.320 0.002 0.000 0.216 108 A C 2.189 179.665 177.584 -0.180 0.000 1.186 108 A CA 1.964 53.985 52.037 -0.026 0.000 0.620 108 A CB -0.484 18.594 19.000 0.131 0.000 0.822 108 A HN 0.408 nan 8.150 nan 0.000 0.443 109 M N -0.232 119.257 119.600 -0.185 0.000 2.065 109 M HA -0.131 4.350 4.480 0.002 0.000 0.259 109 M C 2.239 178.375 176.300 -0.274 0.000 1.071 109 M CA 2.290 57.400 55.300 -0.318 0.000 1.109 109 M CB -1.940 30.541 32.600 -0.198 0.000 1.313 109 M HN 0.459 nan 8.290 nan 0.000 0.408 110 T N 0.935 115.333 114.554 -0.261 0.000 2.759 110 T HA -0.123 4.228 4.350 0.002 0.000 0.269 110 T C 1.466 176.062 174.700 -0.172 0.000 1.042 110 T CA 1.202 63.164 62.100 -0.229 0.000 1.140 110 T CB -0.281 68.399 68.868 -0.313 0.000 0.864 110 T HN 0.332 nan 8.240 nan 0.000 0.455 111 N N 0.974 119.567 118.700 -0.178 0.000 2.322 111 N HA 0.060 4.802 4.740 0.002 0.000 0.194 111 N C 0.114 175.523 175.510 -0.169 0.000 1.126 111 N CA 0.093 53.062 53.050 -0.136 0.000 0.845 111 N CB 0.144 38.570 38.487 -0.101 0.000 0.976 111 N HN 0.505 nan 8.380 nan 0.000 0.475 112 Q N 0.356 119.985 119.800 -0.286 0.000 2.461 112 Q HA -0.194 4.148 4.340 0.002 0.000 0.273 112 Q C -0.807 174.908 176.000 -0.476 0.000 1.163 112 Q CA 0.557 56.093 55.803 -0.445 0.000 0.929 112 Q CB -1.229 27.470 28.738 -0.066 0.000 1.334 112 Q HN 0.245 nan 8.270 nan 0.000 0.499 113 D N -0.610 119.547 120.400 -0.405 0.000 2.563 113 D HA 0.094 4.736 4.640 0.002 0.000 0.222 113 D C 0.265 176.470 176.300 -0.158 0.000 1.145 113 D CA -0.218 53.680 54.000 -0.170 0.000 1.001 113 D CB -0.096 40.677 40.800 -0.045 0.000 1.049 113 D HN 0.199 nan 8.370 nan 0.000 0.515 114 Y N 1.372 121.734 120.300 0.104 0.000 2.274 114 Y HA -0.035 4.516 4.550 0.002 0.000 0.290 114 Y C -0.655 175.376 175.900 0.218 0.000 1.145 114 Y CA 0.717 58.909 58.100 0.152 0.000 1.203 114 Y CB -1.256 37.257 38.460 0.087 0.000 0.984 114 Y HN 0.400 nan 8.280 nan 0.000 0.533 115 P HA -0.110 nan 4.420 nan 0.000 0.215 115 P C 1.598 179.078 177.300 0.300 0.000 1.157 115 P CA 2.138 65.403 63.100 0.275 0.000 0.863 115 P CB -0.046 31.793 31.700 0.232 0.000 0.787 116 T N -0.956 113.769 114.554 0.284 0.000 2.821 116 T HA -0.134 4.218 4.350 0.002 0.000 0.267 116 T C 1.458 176.287 174.700 0.215 0.000 1.046 116 T CA 0.886 63.129 62.100 0.238 0.000 1.139 116 T CB -0.955 68.051 68.868 0.230 0.000 0.871 116 T HN -0.001 nan 8.240 nan 0.000 0.454 117 F N 2.993 122.993 119.950 0.084 0.000 2.102 117 F HA -0.114 4.414 4.527 0.003 0.000 0.298 117 F C 2.299 178.158 175.800 0.099 0.000 1.105 117 F CA 1.244 59.284 58.000 0.067 0.000 1.239 117 F CB -0.432 38.598 39.000 0.050 0.000 0.991 117 F HN 0.106 nan 8.300 nan 0.000 0.474 118 N N 0.197 119.018 118.700 0.202 0.000 2.120 118 N HA -0.277 4.465 4.740 0.002 0.000 0.188 118 N C 2.189 177.724 175.510 0.040 0.000 1.024 118 N CA 1.707 54.822 53.050 0.109 0.000 0.852 118 N CB -0.659 37.957 38.487 0.215 0.000 1.003 118 N HN 0.469 nan 8.380 nan 0.000 0.424 119 F N 1.639 121.541 119.950 -0.080 0.000 2.134 119 F HA -0.048 4.480 4.527 0.002 0.000 0.299 119 F C 2.116 177.876 175.800 -0.067 0.000 1.097 119 F CA 0.962 58.869 58.000 -0.156 0.000 1.264 119 F CB -0.259 38.425 39.000 -0.527 0.000 1.001 119 F HN -0.027 nan 8.300 nan 0.000 0.479 120 L N 0.417 121.457 121.223 -0.305 0.000 2.362 120 L HA -0.190 4.151 4.340 0.002 0.000 0.219 120 L C 2.384 179.128 176.870 -0.211 0.000 1.134 120 L CA 0.410 55.063 54.840 -0.311 0.000 0.807 120 L CB -0.745 41.187 42.059 -0.212 0.000 0.927 120 L HN 0.216 nan 8.230 nan 0.000 0.447 121 Q N -0.887 118.757 119.800 -0.259 0.000 2.181 121 Q HA -0.265 4.076 4.340 0.002 0.000 0.205 121 Q C 1.852 177.777 176.000 -0.125 0.000 0.980 121 Q CA 1.654 57.328 55.803 -0.215 0.000 0.862 121 Q CB -0.497 28.122 28.738 -0.198 0.000 0.905 121 Q HN 0.664 nan 8.270 nan 0.000 0.429 122 W N 0.383 121.509 121.300 -0.290 0.000 2.358 122 W HA -0.225 4.436 4.660 0.002 0.000 0.303 122 W C 1.525 177.815 176.519 -0.381 0.000 1.208 122 W CA 1.334 58.476 57.345 -0.339 0.000 1.274 122 W CB -0.451 28.734 29.460 -0.458 0.000 1.138 122 W HN 0.122 nan 8.180 nan 0.000 0.515 123 Y N -0.424 119.709 120.300 -0.278 0.000 2.242 123 Y HA -0.207 4.345 4.550 0.003 0.000 0.291 123 Y C 2.503 178.186 175.900 -0.362 0.000 1.137 123 Y CA 1.781 59.632 58.100 -0.415 0.000 1.181 123 Y CB -1.171 37.162 38.460 -0.212 0.000 0.989 123 Y HN -0.249 nan 8.280 nan 0.000 0.527 124 V N -0.218 119.627 119.914 -0.116 0.000 2.287 124 V HA -0.328 3.793 4.120 0.002 0.000 0.248 124 V C 2.482 178.495 176.094 -0.135 0.000 1.053 124 V CA 2.218 64.453 62.300 -0.108 0.000 1.027 124 V CB -1.110 30.643 31.823 -0.116 0.000 0.646 124 V HN 0.584 nan 8.190 nan 0.000 0.447 125 S N -0.670 114.898 115.700 -0.219 0.000 2.368 125 S HA -0.207 4.264 4.470 0.002 0.000 0.224 125 S C 1.906 176.380 174.600 -0.210 0.000 1.029 125 S CA 1.327 59.407 58.200 -0.200 0.000 0.988 125 S CB -0.406 62.657 63.200 -0.229 0.000 0.838 125 S HN 0.580 nan 8.310 nan 0.000 0.462 126 E N 1.101 121.025 120.200 -0.460 0.000 2.058 126 E HA -0.117 4.234 4.350 0.002 0.000 0.194 126 E C 2.406 178.911 176.600 -0.158 0.000 0.997 126 E CA 1.156 57.282 56.400 -0.457 0.000 0.801 126 E CB -0.415 28.689 29.700 -0.992 0.000 0.746 126 E HN 0.547 nan 8.360 nan 0.000 0.450 127 Q N -0.210 119.521 119.800 -0.115 0.000 2.124 127 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 127 Q C 2.091 178.118 176.000 0.046 0.000 0.977 127 Q CA 1.485 57.293 55.803 0.009 0.000 0.850 127 Q CB -0.674 28.070 28.738 0.010 0.000 0.901 127 Q HN 0.535 nan 8.270 nan 0.000 0.429 128 H N 0.802 119.846 119.070 -0.043 0.000 2.352 128 H HA -0.096 4.462 4.556 0.002 0.000 0.299 128 H C 1.637 176.976 175.328 0.020 0.000 1.097 128 H CA 1.742 57.782 56.048 -0.013 0.000 1.311 128 H CB 0.413 30.153 29.762 -0.037 0.000 1.377 128 H HN 0.069 nan 8.280 nan 0.000 0.504 129 E N 0.668 120.876 120.200 0.013 0.000 2.072 129 E HA -0.131 4.220 4.350 0.002 0.000 0.191 129 E C 2.199 178.829 176.600 0.050 0.000 0.985 129 E CA 0.978 57.378 56.400 -0.001 0.000 0.801 129 E CB -0.092 29.633 29.700 0.042 0.000 0.750 129 E HN 0.680 nan 8.360 nan 0.000 0.452 130 E N 0.953 121.230 120.200 0.128 0.000 2.051 130 E HA -0.174 4.178 4.350 0.002 0.000 0.192 130 E C 2.057 178.865 176.600 0.346 0.000 0.991 130 E CA 0.769 57.350 56.400 0.302 0.000 0.799 130 E CB -0.191 29.685 29.700 0.294 0.000 0.748 130 E HN 0.434 nan 8.360 nan 0.000 0.449 131 E N 0.988 121.300 120.200 0.187 0.000 2.051 131 E HA -0.193 4.158 4.350 0.002 0.000 0.192 131 E C 2.180 178.914 176.600 0.223 0.000 0.991 131 E CA 0.994 57.536 56.400 0.238 0.000 0.799 131 E CB -0.083 29.680 29.700 0.105 0.000 0.748 131 E HN 0.121 nan 8.360 nan 0.000 0.449 132 K N 0.911 121.324 120.400 0.022 0.000 2.020 132 K HA -0.230 4.091 4.320 0.002 0.000 0.212 132 K C 2.334 178.925 176.600 -0.014 0.000 1.050 132 K CA 1.353 57.611 56.287 -0.048 0.000 0.929 132 K CB -0.248 32.156 32.500 -0.160 0.000 0.714 132 K HN 0.026 nan 8.250 nan 0.000 0.443 133 L N 0.736 121.971 121.223 0.020 0.000 1.971 133 L HA -0.168 4.173 4.340 0.002 0.000 0.215 133 L C 2.079 178.866 176.870 -0.139 0.000 1.072 133 L CA 1.871 56.677 54.840 -0.056 0.000 0.758 133 L CB -0.768 41.284 42.059 -0.012 0.000 0.889 133 L HN 0.207 nan 8.230 nan 0.000 0.433 134 F N 0.099 120.056 119.950 0.010 0.000 2.216 134 F HA -0.164 4.364 4.527 0.003 0.000 0.300 134 F C 2.578 178.251 175.800 -0.210 0.000 1.085 134 F CA 1.768 59.766 58.000 -0.003 0.000 1.326 134 F CB -0.514 38.608 39.000 0.204 0.000 1.027 134 F HN 0.153 nan 8.300 nan 0.000 0.497 135 K N 0.481 120.812 120.400 -0.116 0.000 2.057 135 K HA -0.176 4.145 4.320 0.002 0.000 0.206 135 K C 2.429 178.836 176.600 -0.322 0.000 1.050 135 K CA 1.520 57.532 56.287 -0.459 0.000 0.935 135 K CB -0.254 32.085 32.500 -0.269 0.000 0.715 135 K HN 0.325 nan 8.250 nan 0.000 0.439 136 S N 0.958 116.516 115.700 -0.236 0.000 2.370 136 S HA -0.171 4.300 4.470 0.002 0.000 0.226 136 S C 2.040 176.454 174.600 -0.310 0.000 1.033 136 S CA 1.303 59.361 58.200 -0.238 0.000 1.011 136 S CB -0.622 62.453 63.200 -0.209 0.000 0.852 136 S HN 0.348 nan 8.310 nan 0.000 0.457 137 I N 1.110 121.439 120.570 -0.402 0.000 2.226 137 I HA -0.130 4.042 4.170 0.002 0.000 0.245 137 I C 2.449 178.298 176.117 -0.447 0.000 1.100 137 I CA 1.063 62.037 61.300 -0.544 0.000 1.374 137 I CB -0.410 37.097 38.000 -0.821 0.000 1.057 137 I HN 0.293 nan 8.210 nan 0.000 0.413 138 I N 0.805 121.160 120.570 -0.359 0.000 2.226 138 I HA -0.284 3.887 4.170 0.002 0.000 0.245 138 I C 2.157 178.136 176.117 -0.229 0.000 1.100 138 I CA 1.755 62.892 61.300 -0.272 0.000 1.374 138 I CB -1.107 36.715 38.000 -0.297 0.000 1.057 138 I HN 0.273 nan 8.210 nan 0.000 0.413 139 D N 0.841 121.100 120.400 -0.235 0.000 2.084 139 D HA -0.155 4.487 4.640 0.002 0.000 0.196 139 D C 2.182 178.383 176.300 -0.164 0.000 0.985 139 D CA 1.100 54.993 54.000 -0.177 0.000 0.826 139 D CB -0.139 40.563 40.800 -0.164 0.000 0.978 139 D HN 0.300 nan 8.370 nan 0.000 0.456 140 K N 0.425 120.706 120.400 -0.198 0.000 2.044 140 K HA -0.124 4.198 4.320 0.002 0.000 0.210 140 K C 2.347 178.851 176.600 -0.159 0.000 1.049 140 K CA 0.675 56.854 56.287 -0.180 0.000 0.927 140 K CB -0.315 32.050 32.500 -0.225 0.000 0.713 140 K HN 0.161 nan 8.250 nan 0.000 0.443 141 L N 0.877 121.983 121.223 -0.195 0.000 2.127 141 L HA -0.207 4.135 4.340 0.002 0.000 0.211 141 L C 2.254 179.067 176.870 -0.096 0.000 1.089 141 L CA 1.141 55.889 54.840 -0.152 0.000 0.757 141 L CB -0.256 41.696 42.059 -0.179 0.000 0.899 141 L HN 0.165 nan 8.230 nan 0.000 0.434 142 S N -0.464 115.177 115.700 -0.098 0.000 2.414 142 S HA -0.094 4.378 4.470 0.002 0.000 0.227 142 S C 1.698 176.265 174.600 -0.055 0.000 1.022 142 S CA 0.559 58.719 58.200 -0.067 0.000 0.958 142 S CB -0.061 63.097 63.200 -0.070 0.000 0.797 142 S HN 0.232 nan 8.310 nan 0.000 0.493 143 L N 1.503 122.686 121.223 -0.066 0.000 2.023 143 L HA 0.270 4.612 4.340 0.002 0.000 0.205 143 L C 1.124 177.970 176.870 -0.039 0.000 1.073 143 L CA 1.602 56.409 54.840 -0.055 0.000 0.745 143 L CB -0.449 41.570 42.059 -0.068 0.000 0.900 143 L HN 0.221 nan 8.230 nan 0.000 0.435 144 A N -1.273 121.525 122.820 -0.037 0.000 3.253 144 A HA 0.678 4.999 4.320 0.002 0.000 0.290 144 A C 0.529 178.123 177.584 0.016 0.000 0.950 144 A CA 0.109 52.143 52.037 -0.006 0.000 0.986 144 A CB -0.390 18.606 19.000 -0.007 0.000 1.104 144 A HN 0.358 nan 8.150 nan 0.000 0.481 145 G N -0.261 108.544 108.800 0.007 0.000 4.110 145 G HA2 0.223 4.185 3.960 0.002 0.000 0.292 145 G HA3 0.223 4.185 3.960 0.002 0.000 0.292 145 G C 0.610 175.531 174.900 0.035 0.000 1.020 145 G CA -0.149 44.961 45.100 0.016 0.000 0.808 145 G HN 0.255 nan 8.290 nan 0.000 0.474 146 K N 0.754 121.177 120.400 0.040 0.000 2.374 146 K HA 0.154 4.476 4.320 0.002 0.000 0.196 146 K C 0.717 177.353 176.600 0.060 0.000 1.023 146 K CA 0.224 56.536 56.287 0.043 0.000 1.103 146 K CB 0.808 33.325 32.500 0.028 0.000 0.848 146 K HN 0.434 nan 8.250 nan 0.000 0.528 147 S N -2.046 113.702 115.700 0.080 0.000 2.599 147 S HA 0.504 4.976 4.470 0.002 0.000 0.287 147 S C 1.117 175.791 174.600 0.123 0.000 1.105 147 S CA -0.531 57.724 58.200 0.092 0.000 0.899 147 S CB 1.730 64.984 63.200 0.089 0.000 1.100 147 S HN 0.041 nan 8.310 nan 0.000 0.482 148 G N 0.334 109.200 108.800 0.111 0.000 2.422 148 G HA2 -0.128 3.834 3.960 0.002 0.000 0.218 148 G HA3 -0.128 3.834 3.960 0.002 0.000 0.218 148 G C 1.027 176.012 174.900 0.142 0.000 1.146 148 G CA 0.694 45.869 45.100 0.125 0.000 0.769 148 G HN 0.822 nan 8.290 nan 0.000 0.547 149 E N 0.112 120.387 120.200 0.125 0.000 2.077 149 E HA -0.082 4.269 4.350 0.002 0.000 0.193 149 E C 2.744 179.582 176.600 0.398 0.000 0.989 149 E CA 0.787 57.294 56.400 0.177 0.000 0.800 149 E CB -0.283 29.548 29.700 0.219 0.000 0.746 149 E HN 0.383 nan 8.360 nan 0.000 0.452 150 G N 1.183 110.178 108.800 0.326 0.000 2.433 150 G HA2 -0.240 3.722 3.960 0.002 0.000 0.216 150 G HA3 -0.240 3.722 3.960 0.002 0.000 0.216 150 G C 1.591 176.653 174.900 0.269 0.000 1.186 150 G CA 0.429 45.721 45.100 0.321 0.000 0.779 150 G HN 0.141 nan 8.290 nan 0.000 0.543 151 L N -0.712 120.634 121.223 0.205 0.000 2.079 151 L HA -0.136 4.205 4.340 0.002 0.000 0.210 151 L C 2.607 179.600 176.870 0.205 0.000 1.081 151 L CA 1.442 56.393 54.840 0.185 0.000 0.752 151 L CB -0.505 41.718 42.059 0.273 0.000 0.896 151 L HN 0.370 nan 8.230 nan 0.000 0.433 152 Y N 0.185 120.512 120.300 0.045 0.000 2.181 152 Y HA -0.283 4.268 4.550 0.002 0.000 0.288 152 Y C 2.181 177.955 175.900 -0.211 0.000 1.146 152 Y CA 1.566 59.589 58.100 -0.128 0.000 1.164 152 Y CB -0.307 37.952 38.460 -0.335 0.000 0.982 152 Y HN -0.031 nan 8.280 nan 0.000 0.515 153 F N -0.296 119.679 119.950 0.042 0.000 2.163 153 F HA -0.108 4.420 4.527 0.002 0.000 0.297 153 F C 2.231 177.955 175.800 -0.126 0.000 1.094 153 F CA 1.343 59.295 58.000 -0.080 0.000 1.290 153 F CB -0.724 38.298 39.000 0.036 0.000 1.017 153 F HN -0.007 nan 8.300 nan 0.000 0.483 154 I N 0.244 120.863 120.570 0.082 0.000 2.127 154 I HA -0.333 3.838 4.170 0.002 0.000 0.241 154 I C 2.215 178.271 176.117 -0.102 0.000 1.075 154 I CA 1.952 63.224 61.300 -0.047 0.000 1.334 154 I CB -0.523 37.426 38.000 -0.085 0.000 1.040 154 I HN 0.089 nan 8.210 nan 0.000 0.405 155 D N 0.881 121.243 120.400 -0.063 0.000 2.133 155 D HA -0.274 4.368 4.640 0.002 0.000 0.192 155 D C 2.153 178.401 176.300 -0.087 0.000 1.001 155 D CA 1.702 55.686 54.000 -0.026 0.000 0.844 155 D CB 0.021 40.885 40.800 0.106 0.000 0.944 155 D HN 0.071 nan 8.370 nan 0.000 0.447 156 K N -0.053 120.239 120.400 -0.179 0.000 2.103 156 K HA -0.205 4.116 4.320 0.002 0.000 0.207 156 K C 2.066 178.606 176.600 -0.100 0.000 1.048 156 K CA 1.503 57.682 56.287 -0.180 0.000 0.930 156 K CB -0.089 32.247 32.500 -0.274 0.000 0.716 156 K HN 0.235 nan 8.250 nan 0.000 0.444 157 E N -0.164 119.977 120.200 -0.098 0.000 2.150 157 E HA -0.169 4.183 4.350 0.002 0.000 0.193 157 E C 1.569 178.083 176.600 -0.142 0.000 0.985 157 E CA 0.645 56.982 56.400 -0.105 0.000 0.814 157 E CB 0.130 29.758 29.700 -0.120 0.000 0.752 157 E HN 0.070 nan 8.360 nan 0.000 0.466 158 L N 1.038 122.159 121.223 -0.171 0.000 2.093 158 L HA -0.142 4.199 4.340 0.002 0.000 0.208 158 L C 2.549 179.403 176.870 -0.027 0.000 1.085 158 L CA 1.952 56.665 54.840 -0.212 0.000 0.755 158 L CB -1.149 40.785 42.059 -0.208 0.000 0.904 158 L HN 0.250 nan 8.230 nan 0.000 0.435 159 S N -1.641 114.064 115.700 0.008 0.000 2.402 159 S HA -0.211 4.260 4.470 0.002 0.000 0.233 159 S C 1.684 176.323 174.600 0.066 0.000 1.030 159 S CA 1.713 59.946 58.200 0.056 0.000 1.003 159 S CB -0.948 62.265 63.200 0.023 0.000 0.813 159 S HN 0.611 nan 8.310 nan 0.000 0.477 160 T N -2.279 112.296 114.554 0.034 0.000 3.040 160 T HA 0.408 4.759 4.350 0.002 0.000 0.266 160 T C 0.183 174.912 174.700 0.047 0.000 1.005 160 T CA -0.576 61.547 62.100 0.039 0.000 0.906 160 T CB -0.346 68.529 68.868 0.013 0.000 1.082 160 T HN 0.195 nan 8.240 nan 0.000 0.531 161 L N 3.385 124.634 121.223 0.044 0.000 2.530 161 L HA 0.373 4.714 4.340 0.002 0.000 0.273 161 L C -0.331 176.655 176.870 0.193 0.000 1.141 161 L CA 1.186 56.050 54.840 0.040 0.000 0.905 161 L CB -1.001 40.968 42.059 -0.150 0.000 1.202 161 L HN 0.358 nan 8.230 nan 0.000 0.473 162 D N 0.000 120.473 120.400 0.122 0.000 6.856 162 D HA 0.000 4.641 4.640 0.002 0.000 0.175 162 D CA 0.000 54.072 54.000 0.121 0.000 0.868 162 D CB 0.000 40.920 40.800 0.200 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683