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 3duw_1_A DATA FIRST_RESID 4 DATA SEQUENCE IETWTAVDQY VSDVLIPKDS TLEEVLQVNA AANLPAHDVS PTQGKFLQLL DATA SEQUENCE VQIQGARNIL EIGTLGGYST IWLARGLSSG GRVVTLEASE KHADIARSNI DATA SEQUENCE ERANLNDRVE VRTGLALDSL QQIENEKYEP FDFIFIDADK QNNPAYFEWA DATA SEQUENCE LKLSRPGTVI IGDNVVREGE VIDNTSNDPR VQGIRRFYEL IAAEPRVSAT DATA SEQUENCE ALQTVGSKGY DGFIXAVVK 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.992 176.117 -0.208 0.000 1.063 4 I CA 0.000 61.033 61.300 -0.445 0.000 1.566 4 I CB 0.000 37.931 38.000 -0.115 0.000 1.214 5 E N 1.432 121.496 120.200 -0.225 0.000 2.077 5 E HA -0.144 4.206 4.350 0.001 0.000 0.193 5 E C 1.678 178.228 176.600 -0.082 0.000 0.989 5 E CA 2.096 58.429 56.400 -0.110 0.000 0.800 5 E CB -0.043 29.593 29.700 -0.106 0.000 0.746 5 E HN 0.423 nan 8.360 nan 0.000 0.452 6 T N 0.579 115.032 114.554 -0.167 0.000 2.737 6 T HA -0.133 4.217 4.350 0.001 0.000 0.265 6 T C 1.394 176.153 174.700 0.099 0.000 1.038 6 T CA 0.996 63.055 62.100 -0.068 0.000 1.144 6 T CB -0.248 68.550 68.868 -0.116 0.000 0.866 6 T HN 0.282 nan 8.240 nan 0.000 0.434 7 W N 1.826 123.135 121.300 0.014 0.000 2.342 7 W HA -0.053 4.607 4.660 0.001 0.000 0.297 7 W C 2.580 179.120 176.519 0.036 0.000 1.213 7 W CA 0.674 58.034 57.345 0.025 0.000 1.251 7 W CB -1.910 27.567 29.460 0.029 0.000 1.136 7 W HN 0.265 nan 8.180 nan 0.000 0.526 8 T N 0.554 115.257 114.554 0.248 0.000 2.777 8 T HA -0.057 4.294 4.350 0.001 0.000 0.266 8 T C 2.108 176.885 174.700 0.129 0.000 1.040 8 T CA 2.070 64.267 62.100 0.162 0.000 1.141 8 T CB -0.585 68.349 68.868 0.109 0.000 0.868 8 T HN 0.123 nan 8.240 nan 0.000 0.444 9 A N 0.946 123.831 122.820 0.107 0.000 1.933 9 A HA -0.030 4.291 4.320 0.001 0.000 0.218 9 A C 2.560 180.225 177.584 0.134 0.000 1.175 9 A CA 1.221 53.316 52.037 0.097 0.000 0.628 9 A CB -0.937 18.098 19.000 0.059 0.000 0.814 9 A HN 0.356 nan 8.150 nan 0.000 0.444 10 V N 0.318 120.320 119.914 0.146 0.000 2.358 10 V HA -0.215 3.905 4.120 0.001 0.000 0.246 10 V C 2.188 178.401 176.094 0.198 0.000 1.047 10 V CA 2.297 64.698 62.300 0.168 0.000 1.035 10 V CB -0.774 31.140 31.823 0.152 0.000 0.658 10 V HN 0.466 nan 8.190 nan 0.000 0.452 11 D N -0.625 119.871 120.400 0.160 0.000 2.144 11 D HA -0.174 4.466 4.640 0.001 0.000 0.199 11 D C 2.196 178.566 176.300 0.117 0.000 0.984 11 D CA 1.124 55.199 54.000 0.124 0.000 0.834 11 D CB -0.114 40.750 40.800 0.107 0.000 0.955 11 D HN 0.409 nan 8.370 nan 0.000 0.465 12 Q N -0.791 119.086 119.800 0.128 0.000 2.084 12 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 12 Q C 1.943 178.013 176.000 0.118 0.000 0.978 12 Q CA 1.248 57.116 55.803 0.109 0.000 0.844 12 Q CB -0.541 28.260 28.738 0.105 0.000 0.898 12 Q HN 0.464 nan 8.270 nan 0.000 0.426 13 Y N -0.481 119.847 120.300 0.046 0.000 2.114 13 Y HA -0.188 4.362 4.550 0.001 0.000 0.284 13 Y C 1.919 177.844 175.900 0.041 0.000 1.143 13 Y CA 1.808 59.932 58.100 0.041 0.000 1.135 13 Y CB -0.473 38.011 38.460 0.039 0.000 0.980 13 Y HN -0.015 nan 8.280 nan 0.000 0.499 14 V N -0.538 119.397 119.914 0.034 0.000 2.287 14 V HA -0.326 3.794 4.120 0.001 0.000 0.248 14 V C 2.672 178.712 176.094 -0.090 0.000 1.053 14 V CA 2.219 64.487 62.300 -0.054 0.000 1.027 14 V CB -1.226 30.638 31.823 0.067 0.000 0.646 14 V HN 0.534 nan 8.190 nan 0.000 0.447 15 S N -0.597 115.089 115.700 -0.023 0.000 2.355 15 S HA -0.225 4.245 4.470 0.001 0.000 0.222 15 S C 1.794 176.378 174.600 -0.027 0.000 1.031 15 S CA 1.724 59.925 58.200 0.002 0.000 0.993 15 S CB -0.469 62.761 63.200 0.049 0.000 0.859 15 S HN 0.646 nan 8.310 nan 0.000 0.453 16 D N 0.785 121.150 120.400 -0.058 0.000 2.123 16 D HA -0.111 4.530 4.640 0.001 0.000 0.196 16 D C 2.110 178.341 176.300 -0.115 0.000 0.992 16 D CA 1.794 55.754 54.000 -0.067 0.000 0.833 16 D CB -0.575 40.189 40.800 -0.061 0.000 0.954 16 D HN 0.523 nan 8.370 nan 0.000 0.455 17 V N -1.498 118.276 119.914 -0.234 0.000 2.446 17 V HA 0.002 4.122 4.120 0.001 0.000 0.244 17 V C 2.205 178.226 176.094 -0.121 0.000 1.039 17 V CA 0.852 63.020 62.300 -0.221 0.000 1.045 17 V CB -0.665 30.913 31.823 -0.408 0.000 0.681 17 V HN 0.087 nan 8.190 nan 0.000 0.459 18 L N -0.096 121.066 121.223 -0.102 0.000 2.554 18 L HA 0.438 4.779 4.340 0.001 0.000 0.225 18 L C 0.594 177.467 176.870 0.005 0.000 1.104 18 L CA 0.436 55.252 54.840 -0.040 0.000 0.866 18 L CB 0.196 42.236 42.059 -0.032 0.000 1.047 18 L HN 0.248 nan 8.230 nan 0.000 0.468 19 I N 0.967 121.549 120.570 0.020 0.000 2.437 19 I HA 0.300 4.470 4.170 0.001 0.000 0.279 19 I C -2.261 173.895 176.117 0.065 0.000 1.028 19 I CA -1.822 59.527 61.300 0.082 0.000 1.142 19 I CB 1.372 39.459 38.000 0.144 0.000 1.266 19 I HN -0.221 nan 8.210 nan 0.000 0.461 20 P HA 0.008 nan 4.420 nan 0.000 0.266 20 P C -0.406 176.913 177.300 0.031 0.000 1.193 20 P CA -0.239 62.877 63.100 0.026 0.000 0.770 20 P CB 0.422 32.129 31.700 0.013 0.000 0.836 21 K N 2.539 122.951 120.400 0.020 0.000 2.524 21 K HA 0.013 4.334 4.320 0.001 0.000 0.279 21 K C 0.076 176.678 176.600 0.002 0.000 0.993 21 K CA 0.911 57.211 56.287 0.020 0.000 1.030 21 K CB 0.002 32.510 32.500 0.013 0.000 0.891 21 K HN 0.452 nan 8.250 nan 0.000 0.488 22 D N 1.340 121.740 120.400 0.001 0.000 2.389 22 D HA 0.042 4.683 4.640 0.001 0.000 0.256 22 D C 0.849 177.134 176.300 -0.026 0.000 1.239 22 D CA -0.244 53.734 54.000 -0.038 0.000 0.925 22 D CB 0.823 41.569 40.800 -0.090 0.000 1.145 22 D HN 0.406 nan 8.370 nan 0.000 0.542 23 S N 1.586 117.271 115.700 -0.025 0.000 2.400 23 S HA -0.170 4.301 4.470 0.001 0.000 0.232 23 S C 1.671 176.257 174.600 -0.024 0.000 1.025 23 S CA 1.317 59.508 58.200 -0.017 0.000 0.993 23 S CB -0.209 62.981 63.200 -0.017 0.000 0.808 23 S HN 0.407 nan 8.310 nan 0.000 0.478 24 T N 2.893 117.418 114.554 -0.049 0.000 2.708 24 T HA 0.108 4.458 4.350 0.001 0.000 0.266 24 T C 1.699 176.371 174.700 -0.047 0.000 1.037 24 T CA 1.491 63.555 62.100 -0.059 0.000 1.146 24 T CB -0.496 68.315 68.868 -0.096 0.000 0.865 24 T HN 0.322 nan 8.240 nan 0.000 0.435 25 L N 0.517 121.703 121.223 -0.062 0.000 2.201 25 L HA -0.038 4.303 4.340 0.001 0.000 0.212 25 L C 2.689 179.625 176.870 0.110 0.000 1.105 25 L CA 1.175 56.024 54.840 0.015 0.000 0.775 25 L CB -0.470 41.566 42.059 -0.038 0.000 0.913 25 L HN 0.350 nan 8.230 nan 0.000 0.440 26 E N 0.072 120.307 120.200 0.059 0.000 2.077 26 E HA -0.228 4.122 4.350 0.001 0.000 0.193 26 E C 2.031 178.651 176.600 0.032 0.000 0.989 26 E CA 1.133 57.563 56.400 0.051 0.000 0.800 26 E CB 0.039 29.757 29.700 0.030 0.000 0.746 26 E HN 0.511 nan 8.360 nan 0.000 0.452 27 E N 0.297 120.509 120.200 0.019 0.000 2.077 27 E HA -0.168 4.182 4.350 0.001 0.000 0.193 27 E C 2.242 178.853 176.600 0.018 0.000 0.989 27 E CA 1.066 57.472 56.400 0.010 0.000 0.800 27 E CB 0.020 29.719 29.700 -0.001 0.000 0.746 27 E HN 0.063 nan 8.360 nan 0.000 0.452 28 V N 1.650 121.587 119.914 0.038 0.000 2.252 28 V HA -0.290 3.831 4.120 0.001 0.000 0.249 28 V C 2.344 178.466 176.094 0.048 0.000 1.056 28 V CA 1.681 64.017 62.300 0.060 0.000 1.022 28 V CB -0.475 31.423 31.823 0.125 0.000 0.641 28 V HN 0.278 nan 8.190 nan 0.000 0.445 29 L N -0.800 120.447 121.223 0.040 0.000 2.093 29 L HA -0.217 4.123 4.340 0.001 0.000 0.208 29 L C 2.655 179.505 176.870 -0.034 0.000 1.085 29 L CA 1.481 56.298 54.840 -0.039 0.000 0.755 29 L CB -0.583 41.421 42.059 -0.092 0.000 0.904 29 L HN 0.388 nan 8.230 nan 0.000 0.435 30 Q N -0.648 119.145 119.800 -0.013 0.000 2.079 30 Q HA -0.160 4.180 4.340 0.001 0.000 0.200 30 Q C 2.374 178.364 176.000 -0.015 0.000 0.974 30 Q CA 1.359 57.154 55.803 -0.014 0.000 0.840 30 Q CB -0.112 28.623 28.738 -0.005 0.000 0.898 30 Q HN 0.336 nan 8.270 nan 0.000 0.430 31 V N 1.590 121.499 119.914 -0.010 0.000 2.358 31 V HA -0.247 3.874 4.120 0.001 0.000 0.246 31 V C 1.689 177.770 176.094 -0.021 0.000 1.047 31 V CA 1.683 63.977 62.300 -0.010 0.000 1.035 31 V CB -0.573 31.248 31.823 -0.003 0.000 0.658 31 V HN 0.375 nan 8.190 nan 0.000 0.452 32 N N 0.848 119.530 118.700 -0.030 0.000 2.069 32 N HA -0.154 4.587 4.740 0.001 0.000 0.191 32 N C 1.868 177.340 175.510 -0.064 0.000 1.031 32 N CA 1.833 54.849 53.050 -0.057 0.000 0.852 32 N CB -0.636 37.808 38.487 -0.072 0.000 1.018 32 N HN 0.493 nan 8.380 nan 0.000 0.423 33 A N 0.713 123.500 122.820 -0.055 0.000 1.898 33 A HA 0.077 4.397 4.320 0.001 0.000 0.216 33 A C 2.317 179.880 177.584 -0.035 0.000 1.181 33 A CA 1.865 53.871 52.037 -0.051 0.000 0.620 33 A CB -0.906 18.067 19.000 -0.044 0.000 0.819 33 A HN 0.313 nan 8.150 nan 0.000 0.442 34 A N -0.286 122.519 122.820 -0.026 0.000 1.972 34 A HA 0.194 4.514 4.320 0.001 0.000 0.219 34 A C 2.220 179.796 177.584 -0.014 0.000 1.169 34 A CA 1.807 53.834 52.037 -0.016 0.000 0.635 34 A CB -0.720 18.273 19.000 -0.011 0.000 0.810 34 A HN 1.107 nan 8.150 nan 0.000 0.446 35 A N -1.093 121.717 122.820 -0.018 0.000 2.238 35 A HA 0.204 4.524 4.320 0.001 0.000 0.208 35 A C 0.776 178.354 177.584 -0.011 0.000 1.177 35 A CA 0.530 52.561 52.037 -0.010 0.000 0.804 35 A CB -0.436 18.559 19.000 -0.008 0.000 0.823 35 A HN 0.522 nan 8.150 nan 0.000 0.482 36 N N -0.945 117.740 118.700 -0.025 0.000 2.741 36 N HA -0.139 4.602 4.740 0.001 0.000 0.250 36 N C -0.312 175.171 175.510 -0.046 0.000 1.115 36 N CA 0.893 53.926 53.050 -0.028 0.000 0.724 36 N CB -1.706 36.776 38.487 -0.009 0.000 1.090 36 N HN 0.548 nan 8.380 nan 0.000 0.558 37 L N 0.743 121.916 121.223 -0.084 0.000 2.439 37 L HA 0.251 4.592 4.340 0.001 0.000 0.269 37 L C -1.411 175.348 176.870 -0.184 0.000 1.179 37 L CA -1.194 53.552 54.840 -0.157 0.000 0.828 37 L CB -0.159 41.744 42.059 -0.259 0.000 1.106 37 L HN -0.199 nan 8.230 nan 0.000 0.467 38 P HA 0.052 nan 4.420 nan 0.000 0.272 38 P C -0.612 176.425 177.300 -0.437 0.000 1.223 38 P CA -0.315 62.522 63.100 -0.439 0.000 0.784 38 P CB 0.651 31.899 31.700 -0.754 0.000 0.923 39 A N 2.140 124.747 122.820 -0.355 0.000 3.077 39 A HA 0.060 4.380 4.320 0.001 0.000 0.255 39 A C 0.088 177.661 177.584 -0.019 0.000 1.728 39 A CA 0.210 52.152 52.037 -0.159 0.000 1.383 39 A CB -1.220 17.736 19.000 -0.074 0.000 1.097 39 A HN 0.502 nan 8.150 nan 0.000 0.634 40 H N -0.032 119.026 119.070 -0.020 0.000 2.542 40 H HA 0.123 4.680 4.556 0.001 0.000 0.283 40 H C -0.545 174.797 175.328 0.024 0.000 1.059 40 H CA -0.805 55.246 56.048 0.005 0.000 1.162 40 H CB -0.162 29.608 29.762 0.014 0.000 1.539 40 H HN 0.594 nan 8.280 nan 0.000 0.543 41 D N 0.622 121.081 120.400 0.097 0.000 2.382 41 D HA 0.139 4.780 4.640 0.001 0.000 0.240 41 D C 0.767 177.153 176.300 0.143 0.000 1.146 41 D CA -0.262 53.803 54.000 0.109 0.000 0.897 41 D CB 1.340 42.092 40.800 -0.082 0.000 1.197 41 D HN 0.010 nan 8.370 nan 0.000 0.432 42 V N -0.277 119.798 119.914 0.268 0.000 3.139 42 V HA 0.220 4.340 4.120 0.001 0.000 0.307 42 V C 0.622 176.827 176.094 0.185 0.000 1.095 42 V CA -0.858 61.569 62.300 0.213 0.000 1.160 42 V CB 0.647 32.587 31.823 0.194 0.000 1.003 42 V HN 0.677 nan 8.190 nan 0.000 0.489 43 S N 2.323 118.078 115.700 0.092 0.000 2.608 43 S HA 0.345 4.816 4.470 0.001 0.000 0.261 43 S C -1.611 173.058 174.600 0.115 0.000 1.314 43 S CA -0.534 57.712 58.200 0.076 0.000 0.992 43 S CB 0.665 63.884 63.200 0.031 0.000 0.935 43 S HN 0.686 nan 8.310 nan 0.000 0.564 44 P HA -0.086 nan 4.420 nan 0.000 0.215 44 P C 1.782 178.950 177.300 -0.221 0.000 1.153 44 P CA 1.935 65.134 63.100 0.164 0.000 0.853 44 P CB -0.409 31.451 31.700 0.266 0.000 0.788 45 T N -3.232 111.245 114.554 -0.129 0.000 2.867 45 T HA -0.156 4.194 4.350 0.001 0.000 0.268 45 T C 1.860 176.414 174.700 -0.243 0.000 1.057 45 T CA 1.038 63.035 62.100 -0.171 0.000 1.136 45 T CB -0.962 67.863 68.868 -0.071 0.000 0.874 45 T HN 0.188 nan 8.240 nan 0.000 0.466 46 Q N 0.858 120.519 119.800 -0.232 0.000 2.083 46 Q HA 0.116 4.457 4.340 0.001 0.000 0.198 46 Q C 2.779 178.551 176.000 -0.380 0.000 0.969 46 Q CA 1.191 56.846 55.803 -0.247 0.000 0.838 46 Q CB -0.559 28.079 28.738 -0.167 0.000 0.900 46 Q HN 0.698 nan 8.270 nan 0.000 0.436 47 G N 1.464 109.868 108.800 -0.658 0.000 2.418 47 G HA2 -0.300 3.660 3.960 0.001 0.000 0.217 47 G HA3 -0.300 3.660 3.960 0.001 0.000 0.217 47 G C 1.382 175.434 174.900 -1.414 0.000 1.158 47 G CA 0.914 45.248 45.100 -1.277 0.000 0.771 47 G HN 0.200 nan 8.290 nan 0.000 0.545 48 K N -0.556 118.941 120.400 -1.506 0.000 2.148 48 K HA -0.015 4.306 4.320 0.001 0.000 0.204 48 K C 2.079 178.463 176.600 -0.361 0.000 1.050 48 K CA 0.748 56.522 56.287 -0.856 0.000 0.942 48 K CB -0.286 31.883 32.500 -0.552 0.000 0.724 48 K HN 0.267 nan 8.250 nan 0.000 0.446 49 F N 1.459 121.153 119.950 -0.428 0.000 2.102 49 F HA -0.181 4.346 4.527 0.001 0.000 0.298 49 F C 1.518 177.160 175.800 -0.264 0.000 1.105 49 F CA 1.422 59.246 58.000 -0.292 0.000 1.239 49 F CB -0.158 38.646 39.000 -0.326 0.000 0.991 49 F HN -0.052 nan 8.300 nan 0.000 0.474 50 L N 0.004 121.060 121.223 -0.278 0.000 2.017 50 L HA -0.255 4.086 4.340 0.001 0.000 0.208 50 L C 2.670 179.320 176.870 -0.366 0.000 1.073 50 L CA 1.887 56.531 54.840 -0.326 0.000 0.745 50 L CB -0.972 40.866 42.059 -0.367 0.000 0.894 50 L HN 0.289 nan 8.230 nan 0.000 0.432 51 Q N 0.437 120.084 119.800 -0.255 0.000 2.061 51 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 51 Q C 2.371 178.249 176.000 -0.203 0.000 0.984 51 Q CA 1.689 57.401 55.803 -0.152 0.000 0.846 51 Q CB -0.095 28.698 28.738 0.092 0.000 0.902 51 Q HN 0.500 nan 8.270 nan 0.000 0.421 52 L N 0.191 121.279 121.223 -0.224 0.000 2.083 52 L HA -0.198 4.143 4.340 0.001 0.000 0.209 52 L C 2.459 179.175 176.870 -0.257 0.000 1.083 52 L CA 0.443 55.156 54.840 -0.211 0.000 0.752 52 L CB -0.393 41.544 42.059 -0.203 0.000 0.899 52 L HN 0.314 nan 8.230 nan 0.000 0.433 53 L N -0.671 120.321 121.223 -0.385 0.000 2.093 53 L HA -0.143 4.197 4.340 0.001 0.000 0.208 53 L C 2.353 179.143 176.870 -0.134 0.000 1.085 53 L CA 1.464 56.147 54.840 -0.261 0.000 0.755 53 L CB -0.307 41.590 42.059 -0.271 0.000 0.904 53 L HN -0.081 nan 8.230 nan 0.000 0.435 54 V N -0.568 119.137 119.914 -0.348 0.000 2.343 54 V HA -0.331 3.790 4.120 0.001 0.000 0.247 54 V C 2.497 178.481 176.094 -0.183 0.000 1.051 54 V CA 1.983 64.026 62.300 -0.427 0.000 1.036 54 V CB -0.548 30.923 31.823 -0.586 0.000 0.654 54 V HN 0.566 nan 8.190 nan 0.000 0.451 55 Q N -0.653 119.055 119.800 -0.155 0.000 2.119 55 Q HA -0.115 4.226 4.340 0.001 0.000 0.201 55 Q C 2.259 178.225 176.000 -0.057 0.000 0.972 55 Q CA 1.588 57.337 55.803 -0.091 0.000 0.847 55 Q CB -0.195 28.493 28.738 -0.082 0.000 0.903 55 Q HN 0.571 nan 8.270 nan 0.000 0.433 56 I N 0.755 121.289 120.570 -0.059 0.000 2.226 56 I HA -0.308 3.863 4.170 0.001 0.000 0.245 56 I C 2.656 178.776 176.117 0.005 0.000 1.100 56 I CA 1.328 62.612 61.300 -0.028 0.000 1.374 56 I CB -0.234 37.744 38.000 -0.035 0.000 1.057 56 I HN 0.296 nan 8.210 nan 0.000 0.413 57 Q N 1.182 120.999 119.800 0.028 0.000 2.245 57 Q HA -0.046 4.295 4.340 0.001 0.000 0.201 57 Q C 1.348 177.376 176.000 0.047 0.000 0.955 57 Q CA 0.975 56.819 55.803 0.067 0.000 0.870 57 Q CB 0.230 29.062 28.738 0.155 0.000 0.945 57 Q HN 0.541 nan 8.270 nan 0.000 0.461 58 G N 0.631 109.440 108.800 0.015 0.000 2.225 58 G HA2 -0.274 3.686 3.960 0.001 0.000 0.264 58 G HA3 -0.274 3.686 3.960 0.001 0.000 0.264 58 G C 0.069 174.982 174.900 0.022 0.000 1.060 58 G CA 0.197 45.301 45.100 0.007 0.000 0.833 58 G HN 0.671 nan 8.290 nan 0.000 0.498 59 A N -0.791 122.045 122.820 0.026 0.000 2.498 59 A HA 0.667 4.987 4.320 0.001 0.000 0.239 59 A C 1.243 178.847 177.584 0.033 0.000 1.068 59 A CA 1.383 53.456 52.037 0.061 0.000 0.766 59 A CB 0.340 19.382 19.000 0.070 0.000 1.003 59 A HN 0.953 nan 8.150 nan 0.000 0.497 60 R N 0.078 120.616 120.500 0.063 0.000 2.453 60 R HA 0.132 4.473 4.340 0.001 0.000 0.233 60 R C -0.398 175.951 176.300 0.082 0.000 0.895 60 R CA 0.327 56.457 56.100 0.050 0.000 1.028 60 R CB 0.393 30.715 30.300 0.036 0.000 1.255 60 R HN 0.738 nan 8.270 nan 0.000 0.571 61 N N 0.608 119.390 118.700 0.137 0.000 2.577 61 N HA 0.300 5.041 4.740 0.001 0.000 0.275 61 N C -1.624 174.128 175.510 0.403 0.000 1.091 61 N CA -0.409 52.775 53.050 0.223 0.000 0.843 61 N CB 0.897 39.451 38.487 0.112 0.000 1.295 61 N HN 0.054 nan 8.380 nan 0.000 0.530 62 I N 2.140 122.913 120.570 0.338 0.000 2.392 62 I HA 0.402 4.573 4.170 0.001 0.000 0.295 62 I C -0.591 175.591 176.117 0.108 0.000 0.985 62 I CA -1.154 60.311 61.300 0.275 0.000 1.221 62 I CB 1.580 39.655 38.000 0.126 0.000 1.366 62 I HN 0.310 nan 8.210 nan 0.000 0.467 63 L N 6.663 127.812 121.223 -0.124 0.000 2.325 63 L HA 0.492 4.833 4.340 0.001 0.000 0.281 63 L C -0.586 176.178 176.870 -0.176 0.000 1.004 63 L CA 0.002 54.520 54.840 -0.536 0.000 0.823 63 L CB 1.486 42.816 42.059 -1.215 0.000 1.236 63 L HN 0.641 nan 8.230 nan 0.000 0.415 64 E N 5.223 125.338 120.200 -0.142 0.000 2.222 64 E HA 0.520 4.870 4.350 0.001 0.000 0.267 64 E C -1.478 175.021 176.600 -0.168 0.000 0.884 64 E CA -0.657 55.727 56.400 -0.026 0.000 0.764 64 E CB 1.472 31.234 29.700 0.103 0.000 1.169 64 E HN 0.709 nan 8.360 nan 0.000 0.413 65 I N 3.826 124.249 120.570 -0.245 0.000 2.390 65 I HA 0.485 4.656 4.170 0.001 0.000 0.283 65 I C -0.051 175.874 176.117 -0.320 0.000 1.016 65 I CA -0.481 60.598 61.300 -0.368 0.000 1.151 65 I CB 1.585 39.228 38.000 -0.594 0.000 1.293 65 I HN 0.791 nan 8.210 nan 0.000 0.458 66 G N 3.327 112.004 108.800 -0.206 0.000 2.798 66 G HA2 -0.142 3.819 3.960 0.001 0.000 0.658 66 G HA3 -0.142 3.819 3.960 0.001 0.000 0.658 66 G C 0.020 174.906 174.900 -0.024 0.000 1.148 66 G CA -0.328 44.702 45.100 -0.116 0.000 1.200 66 G HN 0.586 nan 8.290 nan 0.000 0.519 67 T N 2.223 116.789 114.554 0.020 0.000 3.010 67 T HA 0.271 4.622 4.350 0.001 0.000 0.252 67 T C 1.990 176.741 174.700 0.085 0.000 1.047 67 T CA 1.125 63.262 62.100 0.061 0.000 1.140 67 T CB -0.121 68.775 68.868 0.047 0.000 0.885 67 T HN 1.621 nan 8.240 nan 0.000 0.464 68 L N 0.818 122.096 121.223 0.093 0.000 4.932 68 L HA -0.289 4.052 4.340 0.001 0.000 0.053 68 L C 1.520 178.366 176.870 -0.040 0.000 3.391 68 L CA 2.379 57.216 54.840 -0.005 0.000 1.344 68 L CB -1.576 40.481 42.059 -0.003 0.000 3.088 68 L HN 0.365 nan 8.230 nan 0.000 0.942 69 G N -1.682 107.109 108.800 -0.015 0.000 3.277 69 G HA2 0.510 4.470 3.960 0.001 0.000 0.243 69 G HA3 0.510 4.470 3.960 0.001 0.000 0.243 69 G C 0.991 175.931 174.900 0.067 0.000 1.107 69 G CA 0.843 45.947 45.100 0.007 0.000 0.771 69 G HN 1.972 nan 8.290 nan 0.000 0.544 70 G N -0.605 108.253 108.800 0.096 0.000 2.143 70 G HA2 -0.394 3.567 3.960 0.001 0.000 0.249 70 G HA3 -0.394 3.567 3.960 0.001 0.000 0.249 70 G C 0.784 175.762 174.900 0.129 0.000 0.981 70 G CA 0.728 45.885 45.100 0.095 0.000 0.665 70 G HN 0.437 nan 8.290 nan 0.000 0.528 71 Y N 2.462 122.805 120.300 0.071 0.000 2.114 71 Y HA -0.143 4.408 4.550 0.001 0.000 0.284 71 Y C 2.963 178.998 175.900 0.226 0.000 1.143 71 Y CA 3.106 61.275 58.100 0.115 0.000 1.135 71 Y CB -0.436 38.108 38.460 0.140 0.000 0.980 71 Y HN 0.583 nan 8.280 nan 0.000 0.499 72 S N -1.561 114.329 115.700 0.316 0.000 2.382 72 S HA -0.199 4.272 4.470 0.001 0.000 0.228 72 S C 1.875 176.555 174.600 0.133 0.000 1.027 72 S CA 1.594 59.941 58.200 0.245 0.000 0.991 72 S CB -1.273 62.129 63.200 0.337 0.000 0.823 72 S HN 0.542 nan 8.310 nan 0.000 0.469 73 T N 2.981 117.605 114.554 0.116 0.000 2.720 73 T HA 0.018 4.369 4.350 0.001 0.000 0.268 73 T C 1.748 176.437 174.700 -0.017 0.000 1.037 73 T CA 1.604 63.737 62.100 0.055 0.000 1.144 73 T CB -0.575 68.323 68.868 0.051 0.000 0.864 73 T HN 0.411 nan 8.240 nan 0.000 0.444 74 I N -0.844 119.677 120.570 -0.080 0.000 2.252 74 I HA -0.137 4.033 4.170 0.001 0.000 0.245 74 I C 2.316 178.301 176.117 -0.220 0.000 1.102 74 I CA 1.323 62.508 61.300 -0.192 0.000 1.385 74 I CB -0.312 37.504 38.000 -0.307 0.000 1.064 74 I HN 0.299 nan 8.210 nan 0.000 0.414 75 W N 0.805 121.949 121.300 -0.260 0.000 2.358 75 W HA -0.175 4.486 4.660 0.001 0.000 0.303 75 W C 2.437 178.815 176.519 -0.235 0.000 1.208 75 W CA 0.799 57.989 57.345 -0.260 0.000 1.274 75 W CB -0.444 28.837 29.460 -0.297 0.000 1.138 75 W HN 0.035 nan 8.180 nan 0.000 0.515 76 L N -0.288 120.939 121.223 0.006 0.000 2.017 76 L HA -0.205 4.135 4.340 0.001 0.000 0.208 76 L C 2.664 179.460 176.870 -0.122 0.000 1.073 76 L CA 1.381 56.143 54.840 -0.130 0.000 0.745 76 L CB -1.322 40.660 42.059 -0.128 0.000 0.894 76 L HN -0.009 nan 8.230 nan 0.000 0.432 77 A N 0.004 122.775 122.820 -0.083 0.000 1.933 77 A HA -0.197 4.123 4.320 0.001 0.000 0.218 77 A C 2.309 179.841 177.584 -0.086 0.000 1.175 77 A CA 1.397 53.389 52.037 -0.075 0.000 0.628 77 A CB -0.502 18.460 19.000 -0.063 0.000 0.814 77 A HN 0.338 nan 8.150 nan 0.000 0.444 78 R N -0.776 119.663 120.500 -0.101 0.000 2.316 78 R HA -0.042 4.299 4.340 0.001 0.000 0.202 78 R C 1.879 178.132 176.300 -0.078 0.000 1.029 78 R CA 0.595 56.635 56.100 -0.100 0.000 1.018 78 R CB -0.262 29.952 30.300 -0.143 0.000 0.888 78 R HN 0.517 nan 8.270 nan 0.000 0.471 79 G N 0.224 108.968 108.800 -0.092 0.000 2.880 79 G HA2 0.074 4.034 3.960 0.001 0.000 0.209 79 G HA3 0.074 4.034 3.960 0.001 0.000 0.209 79 G C 0.549 175.389 174.900 -0.101 0.000 1.157 79 G CA -0.206 44.829 45.100 -0.108 0.000 0.779 79 G HN 0.024 nan 8.290 nan 0.000 0.539 80 L N 0.678 121.849 121.223 -0.086 0.000 2.468 80 L HA 0.416 4.756 4.340 0.001 0.000 0.254 80 L C 1.492 178.335 176.870 -0.045 0.000 1.171 80 L CA -0.127 54.677 54.840 -0.060 0.000 0.809 80 L CB 1.656 43.688 42.059 -0.045 0.000 1.155 80 L HN 0.255 nan 8.230 nan 0.000 0.473 81 S N -1.409 114.272 115.700 -0.031 0.000 3.884 81 S HA 0.148 4.618 4.470 0.001 0.000 0.174 81 S C 1.219 175.809 174.600 -0.018 0.000 0.872 81 S CA 0.117 58.302 58.200 -0.026 0.000 1.015 81 S CB 0.032 63.218 63.200 -0.023 0.000 1.395 81 S HN 0.482 nan 8.310 nan 0.000 0.737 82 S N 1.847 117.539 115.700 -0.013 0.000 2.172 82 S HA 0.285 4.756 4.470 0.001 0.000 0.183 82 S C 1.437 176.033 174.600 -0.007 0.000 1.393 82 S CA 0.888 59.083 58.200 -0.009 0.000 2.441 82 S CB -1.164 62.032 63.200 -0.005 0.000 0.372 82 S HN 0.887 nan 8.310 nan 0.000 0.349 83 G N 0.906 109.705 108.800 -0.002 0.000 3.949 83 G HA2 0.500 4.461 3.960 0.001 0.000 0.295 83 G HA3 0.500 4.461 3.960 0.001 0.000 0.295 83 G C 0.292 175.197 174.900 0.009 0.000 1.286 83 G CA -0.150 44.950 45.100 0.001 0.000 1.171 83 G HN 0.626 nan 8.290 nan 0.000 0.586 84 G N 0.663 109.468 108.800 0.008 0.000 2.614 84 G HA2 0.481 4.441 3.960 0.001 0.000 0.239 84 G HA3 0.481 4.441 3.960 0.001 0.000 0.239 84 G C 0.169 175.088 174.900 0.031 0.000 1.240 84 G CA -0.530 44.581 45.100 0.019 0.000 0.842 84 G HN 0.751 nan 8.290 nan 0.000 0.584 85 R N -1.102 119.435 120.500 0.061 0.000 2.774 85 R HA 0.707 5.048 4.340 0.001 0.000 0.272 85 R C -1.909 174.459 176.300 0.112 0.000 1.000 85 R CA -0.955 55.195 56.100 0.083 0.000 0.906 85 R CB 1.913 32.280 30.300 0.111 0.000 1.227 85 R HN 0.334 nan 8.270 nan 0.000 0.468 86 V N 1.561 121.533 119.914 0.096 0.000 2.588 86 V HA 0.470 4.590 4.120 0.001 0.000 0.304 86 V C -0.810 175.334 176.094 0.084 0.000 1.042 86 V CA -0.834 61.517 62.300 0.086 0.000 0.877 86 V CB 2.064 33.909 31.823 0.036 0.000 0.996 86 V HN 0.582 nan 8.190 nan 0.000 0.425 87 V N 3.342 123.286 119.914 0.051 0.000 2.407 87 V HA 0.583 4.703 4.120 0.001 0.000 0.291 87 V C 0.019 176.048 176.094 -0.108 0.000 1.018 87 V CA -0.225 62.066 62.300 -0.015 0.000 0.842 87 V CB 1.862 33.656 31.823 -0.047 0.000 0.996 87 V HN 0.939 nan 8.190 nan 0.000 0.426 88 T N 6.383 120.894 114.554 -0.072 0.000 2.863 88 T HA 0.724 5.074 4.350 0.001 0.000 0.285 88 T C -0.872 173.768 174.700 -0.099 0.000 1.009 88 T CA -0.415 61.636 62.100 -0.082 0.000 0.989 88 T CB 0.843 69.700 68.868 -0.018 0.000 1.004 88 T HN 0.440 nan 8.240 nan 0.000 0.455 89 L N 3.693 124.832 121.223 -0.139 0.000 2.296 89 L HA 0.746 5.087 4.340 0.001 0.000 0.286 89 L C -0.369 176.437 176.870 -0.105 0.000 1.023 89 L CA -0.910 53.843 54.840 -0.145 0.000 0.812 89 L CB 1.590 43.514 42.059 -0.226 0.000 1.223 89 L HN 0.564 nan 8.230 nan 0.000 0.421 90 E N 1.654 121.815 120.200 -0.065 0.000 2.263 90 E HA 0.523 4.873 4.350 0.001 0.000 0.268 90 E C -0.140 176.439 176.600 -0.036 0.000 0.884 90 E CA -0.329 56.054 56.400 -0.027 0.000 0.766 90 E CB 2.108 31.821 29.700 0.023 0.000 1.196 90 E HN 0.564 nan 8.360 nan 0.000 0.416 91 A N 3.223 126.018 122.820 -0.043 0.000 1.930 91 A HA 0.048 4.369 4.320 0.001 0.000 0.215 91 A C 1.177 178.712 177.584 -0.083 0.000 1.176 91 A CA 0.940 52.944 52.037 -0.055 0.000 0.632 91 A CB -0.112 18.860 19.000 -0.045 0.000 0.819 91 A HN 0.452 nan 8.150 nan 0.000 0.445 92 S N -0.195 115.420 115.700 -0.141 0.000 2.474 92 S HA 0.154 4.625 4.470 0.001 0.000 0.276 92 S C 0.877 175.419 174.600 -0.096 0.000 1.227 92 S CA -0.157 57.910 58.200 -0.221 0.000 1.050 92 S CB 0.766 63.573 63.200 -0.656 0.000 0.939 92 S HN 0.504 nan 8.310 nan 0.000 0.490 93 E N 3.952 124.113 120.200 -0.065 0.000 2.077 93 E HA -0.197 4.153 4.350 0.001 0.000 0.193 93 E C 1.854 178.460 176.600 0.009 0.000 0.989 93 E CA 1.278 57.666 56.400 -0.020 0.000 0.800 93 E CB -0.043 29.647 29.700 -0.018 0.000 0.746 93 E HN 0.813 nan 8.360 nan 0.000 0.452 94 K N -0.248 120.156 120.400 0.008 0.000 2.002 94 K HA -0.198 4.122 4.320 0.001 0.000 0.209 94 K C 1.986 178.678 176.600 0.153 0.000 1.048 94 K CA 1.747 58.074 56.287 0.067 0.000 0.930 94 K CB -0.228 32.318 32.500 0.077 0.000 0.714 94 K HN 0.341 nan 8.250 nan 0.000 0.438 95 H N -0.535 118.536 119.070 0.003 0.000 2.319 95 H HA -0.134 4.423 4.556 0.001 0.000 0.299 95 H C 2.140 177.473 175.328 0.007 0.000 1.092 95 H CA 0.804 56.856 56.048 0.007 0.000 1.302 95 H CB -0.021 29.746 29.762 0.008 0.000 1.373 95 H HN 0.423 nan 8.280 nan 0.000 0.497 96 A N 1.187 124.090 122.820 0.138 0.000 1.908 96 A HA -0.214 4.107 4.320 0.001 0.000 0.218 96 A C 1.935 179.549 177.584 0.051 0.000 1.181 96 A CA 2.063 54.142 52.037 0.070 0.000 0.627 96 A CB -0.321 18.700 19.000 0.035 0.000 0.818 96 A HN 0.342 nan 8.150 nan 0.000 0.445 97 D N -0.292 120.136 120.400 0.048 0.000 2.178 97 D HA -0.056 4.585 4.640 0.001 0.000 0.202 97 D C 1.875 178.195 176.300 0.032 0.000 0.974 97 D CA 0.899 54.919 54.000 0.033 0.000 0.841 97 D CB -0.230 40.586 40.800 0.027 0.000 0.953 97 D HN 0.531 nan 8.370 nan 0.000 0.478 98 I N 1.019 121.614 120.570 0.043 0.000 2.252 98 I HA -0.220 3.950 4.170 0.001 0.000 0.245 98 I C 2.474 178.606 176.117 0.025 0.000 1.102 98 I CA 0.785 62.102 61.300 0.029 0.000 1.385 98 I CB -0.145 37.869 38.000 0.023 0.000 1.064 98 I HN -0.089 nan 8.210 nan 0.000 0.414 99 A N 1.039 123.880 122.820 0.035 0.000 1.877 99 A HA -0.214 4.107 4.320 0.001 0.000 0.216 99 A C 2.390 179.988 177.584 0.023 0.000 1.186 99 A CA 1.503 53.560 52.037 0.033 0.000 0.620 99 A CB -0.602 18.424 19.000 0.044 0.000 0.822 99 A HN 0.303 nan 8.150 nan 0.000 0.443 100 R N -0.165 120.348 120.500 0.021 0.000 2.105 100 R HA -0.101 4.239 4.340 0.001 0.000 0.239 100 R C 2.495 178.799 176.300 0.008 0.000 1.135 100 R CA 1.632 57.740 56.100 0.014 0.000 0.967 100 R CB -0.422 29.886 30.300 0.014 0.000 0.861 100 R HN 0.535 nan 8.270 nan 0.000 0.442 101 S N 0.890 116.596 115.700 0.009 0.000 2.368 101 S HA -0.069 4.402 4.470 0.001 0.000 0.224 101 S C 1.544 176.144 174.600 -0.000 0.000 1.029 101 S CA 1.077 59.279 58.200 0.004 0.000 0.988 101 S CB -0.210 62.994 63.200 0.007 0.000 0.838 101 S HN 0.345 nan 8.310 nan 0.000 0.462 102 N N 1.583 120.285 118.700 0.003 0.000 2.142 102 N HA 0.079 4.820 4.740 0.001 0.000 0.186 102 N C 1.657 177.158 175.510 -0.015 0.000 1.023 102 N CA 0.885 53.935 53.050 -0.001 0.000 0.852 102 N CB -0.408 38.089 38.487 0.016 0.000 0.998 102 N HN 0.374 nan 8.380 nan 0.000 0.424 103 I N 0.932 121.495 120.570 -0.012 0.000 2.286 103 I HA -0.228 3.943 4.170 0.001 0.000 0.248 103 I C 2.350 178.450 176.117 -0.027 0.000 1.115 103 I CA 1.023 62.308 61.300 -0.024 0.000 1.392 103 I CB -0.103 37.890 38.000 -0.012 0.000 1.065 103 I HN 0.075 nan 8.210 nan 0.000 0.418 104 E N 1.417 121.606 120.200 -0.017 0.000 2.072 104 E HA -0.225 4.125 4.350 0.001 0.000 0.191 104 E C 2.249 178.835 176.600 -0.024 0.000 0.985 104 E CA 1.346 57.736 56.400 -0.017 0.000 0.801 104 E CB -0.161 29.533 29.700 -0.010 0.000 0.750 104 E HN 0.185 nan 8.360 nan 0.000 0.452 105 R N -0.654 119.832 120.500 -0.024 0.000 2.152 105 R HA 0.023 4.364 4.340 0.001 0.000 0.232 105 R C 1.600 177.875 176.300 -0.042 0.000 1.117 105 R CA 1.073 57.156 56.100 -0.028 0.000 0.981 105 R CB -0.184 30.103 30.300 -0.023 0.000 0.870 105 R HN 0.222 nan 8.270 nan 0.000 0.451 106 A N 0.414 123.202 122.820 -0.053 0.000 2.251 106 A HA 0.064 4.385 4.320 0.001 0.000 0.209 106 A C -0.075 177.467 177.584 -0.070 0.000 1.187 106 A CA -0.099 51.891 52.037 -0.078 0.000 0.823 106 A CB 0.064 19.000 19.000 -0.106 0.000 0.846 106 A HN 0.477 nan 8.150 nan 0.000 0.486 107 N N -1.045 117.625 118.700 -0.051 0.000 2.738 107 N HA -0.148 4.592 4.740 0.001 0.000 0.249 107 N C 0.076 175.559 175.510 -0.044 0.000 1.047 107 N CA 1.097 54.122 53.050 -0.043 0.000 0.707 107 N CB -1.452 37.009 38.487 -0.043 0.000 0.937 107 N HN 0.576 nan 8.380 nan 0.000 0.545 108 L N -0.204 120.993 121.223 -0.043 0.000 3.135 108 L HA 0.113 4.453 4.340 0.001 0.000 0.279 108 L C 1.788 178.644 176.870 -0.023 0.000 1.200 108 L CA -0.224 54.592 54.840 -0.040 0.000 1.016 108 L CB 0.154 42.180 42.059 -0.056 0.000 1.391 108 L HN 0.191 nan 8.230 nan 0.000 0.588 109 N N 0.309 118.999 118.700 -0.017 0.000 2.348 109 N HA -0.241 4.499 4.740 0.001 0.000 0.185 109 N C 1.035 176.544 175.510 -0.000 0.000 1.019 109 N CA 1.644 54.691 53.050 -0.006 0.000 0.880 109 N CB -0.255 38.229 38.487 -0.005 0.000 0.965 109 N HN 0.490 nan 8.380 nan 0.000 0.437 110 D N 0.599 120.996 120.400 -0.005 0.000 2.317 110 D HA -0.119 4.522 4.640 0.001 0.000 0.211 110 D C 1.424 177.727 176.300 0.005 0.000 0.966 110 D CA 0.528 54.527 54.000 -0.001 0.000 0.876 110 D CB -0.245 40.551 40.800 -0.007 0.000 0.927 110 D HN 0.319 nan 8.370 nan 0.000 0.519 111 R N -0.275 120.226 120.500 0.002 0.000 2.335 111 R HA 0.264 4.604 4.340 0.001 0.000 0.210 111 R C -0.130 176.183 176.300 0.023 0.000 0.892 111 R CA -0.012 56.094 56.100 0.009 0.000 1.048 111 R CB 1.588 31.884 30.300 -0.007 0.000 1.067 111 R HN 0.013 nan 8.270 nan 0.000 0.524 112 V N 1.207 121.132 119.914 0.019 0.000 2.604 112 V HA 0.260 4.381 4.120 0.001 0.000 0.305 112 V C -0.616 175.499 176.094 0.035 0.000 1.043 112 V CA -0.954 61.362 62.300 0.027 0.000 0.888 112 V CB 2.067 33.896 31.823 0.010 0.000 0.995 112 V HN 0.068 nan 8.190 nan 0.000 0.429 113 E N 3.291 123.520 120.200 0.049 0.000 2.165 113 E HA 0.593 4.944 4.350 0.001 0.000 0.266 113 E C -1.724 174.893 176.600 0.028 0.000 0.889 113 E CA -0.503 55.929 56.400 0.053 0.000 0.756 113 E CB 2.021 31.779 29.700 0.097 0.000 1.131 113 E HN 0.484 nan 8.360 nan 0.000 0.411 114 V N 5.532 125.458 119.914 0.020 0.000 2.350 114 V HA 0.368 4.489 4.120 0.001 0.000 0.276 114 V C 0.113 176.208 176.094 0.001 0.000 1.028 114 V CA -0.565 61.739 62.300 0.006 0.000 0.860 114 V CB 1.152 32.982 31.823 0.012 0.000 0.990 114 V HN 0.619 nan 8.190 nan 0.000 0.453 115 R N 3.134 123.621 120.500 -0.021 0.000 2.295 115 R HA 0.483 4.824 4.340 0.001 0.000 0.324 115 R C -0.331 175.948 176.300 -0.035 0.000 0.968 115 R CA -0.329 55.755 56.100 -0.026 0.000 0.837 115 R CB 1.137 31.409 30.300 -0.047 0.000 1.133 115 R HN 0.742 nan 8.270 nan 0.000 0.450 116 T N 2.560 117.101 114.554 -0.022 0.000 2.869 116 T HA 0.613 4.963 4.350 0.001 0.000 0.295 116 T C 0.013 174.693 174.700 -0.033 0.000 0.987 116 T CA 0.373 62.458 62.100 -0.024 0.000 1.109 116 T CB 1.464 70.324 68.868 -0.013 0.000 0.932 116 T HN 0.890 nan 8.240 nan 0.000 0.518 117 G N 1.587 110.363 108.800 -0.040 0.000 2.339 117 G HA2 0.135 4.095 3.960 0.001 0.000 0.381 117 G HA3 0.135 4.095 3.960 0.001 0.000 0.381 117 G C -1.341 173.531 174.900 -0.047 0.000 1.400 117 G CA -1.304 43.772 45.100 -0.040 0.000 1.002 117 G HN 0.755 nan 8.290 nan 0.000 0.633 118 L N 1.150 122.353 121.223 -0.033 0.000 2.499 118 L HA 0.353 4.693 4.340 0.001 0.000 0.273 118 L C 2.215 179.062 176.870 -0.038 0.000 1.195 118 L CA 0.172 55.002 54.840 -0.017 0.000 0.882 118 L CB 0.866 42.928 42.059 0.006 0.000 1.133 118 L HN 1.064 nan 8.230 nan 0.000 0.483 119 A N 4.740 127.536 122.820 -0.040 0.000 1.927 119 A HA -0.190 4.131 4.320 0.001 0.000 0.220 119 A C 2.011 179.533 177.584 -0.103 0.000 1.185 119 A CA 1.658 53.621 52.037 -0.123 0.000 0.639 119 A CB -0.552 18.283 19.000 -0.275 0.000 0.820 119 A HN 0.815 nan 8.150 nan 0.000 0.451 120 L N -0.689 120.567 121.223 0.055 0.000 2.079 120 L HA -0.207 4.134 4.340 0.001 0.000 0.210 120 L C 2.072 178.874 176.870 -0.114 0.000 1.081 120 L CA 1.501 56.344 54.840 0.005 0.000 0.752 120 L CB -0.677 41.464 42.059 0.137 0.000 0.896 120 L HN 0.380 nan 8.230 nan 0.000 0.433 121 D N -0.572 119.785 120.400 -0.072 0.000 2.123 121 D HA -0.110 4.531 4.640 0.001 0.000 0.200 121 D C 2.378 178.593 176.300 -0.141 0.000 0.976 121 D CA 1.253 55.209 54.000 -0.073 0.000 0.831 121 D CB 0.061 40.840 40.800 -0.035 0.000 0.974 121 D HN 0.156 nan 8.370 nan 0.000 0.469 122 S N 0.626 116.225 115.700 -0.169 0.000 2.383 122 S HA -0.046 4.425 4.470 0.001 0.000 0.227 122 S C 2.231 176.643 174.600 -0.312 0.000 1.026 122 S CA 0.394 58.478 58.200 -0.193 0.000 0.981 122 S CB -0.130 62.963 63.200 -0.179 0.000 0.818 122 S HN 0.218 nan 8.310 nan 0.000 0.472 123 L N 1.098 122.019 121.223 -0.503 0.000 2.083 123 L HA -0.147 4.193 4.340 0.001 0.000 0.209 123 L C 2.746 179.059 176.870 -0.928 0.000 1.083 123 L CA 1.136 55.476 54.840 -0.833 0.000 0.752 123 L CB -0.424 40.806 42.059 -1.382 0.000 0.899 123 L HN 0.268 nan 8.230 nan 0.000 0.433 124 Q N 0.180 119.546 119.800 -0.723 0.000 2.119 124 Q HA -0.213 4.128 4.340 0.001 0.000 0.201 124 Q C 2.151 178.098 176.000 -0.088 0.000 0.972 124 Q CA 1.653 57.291 55.803 -0.274 0.000 0.847 124 Q CB -0.081 28.653 28.738 -0.007 0.000 0.903 124 Q HN 0.463 nan 8.270 nan 0.000 0.433 125 Q N -0.439 119.300 119.800 -0.102 0.000 2.084 125 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 125 Q C 2.137 178.166 176.000 0.049 0.000 0.978 125 Q CA 1.499 57.297 55.803 -0.009 0.000 0.844 125 Q CB -0.124 28.606 28.738 -0.013 0.000 0.898 125 Q HN 0.445 nan 8.270 nan 0.000 0.426 126 I N 0.768 121.320 120.570 -0.028 0.000 2.208 126 I HA -0.297 3.874 4.170 0.001 0.000 0.245 126 I C 2.509 178.745 176.117 0.198 0.000 1.097 126 I CA 1.301 62.623 61.300 0.038 0.000 1.363 126 I CB -0.248 37.616 38.000 -0.227 0.000 1.051 126 I HN 0.319 nan 8.210 nan 0.000 0.413 127 E N 1.361 121.633 120.200 0.120 0.000 2.047 127 E HA -0.222 4.129 4.350 0.001 0.000 0.191 127 E C 1.865 178.567 176.600 0.169 0.000 0.987 127 E CA 1.474 57.993 56.400 0.200 0.000 0.799 127 E CB -0.080 29.805 29.700 0.308 0.000 0.752 127 E HN 0.524 nan 8.360 nan 0.000 0.449 128 N N 0.219 119.002 118.700 0.138 0.000 2.104 128 N HA -0.138 4.603 4.740 0.001 0.000 0.190 128 N C 0.232 175.802 175.510 0.101 0.000 1.024 128 N CA 0.680 53.794 53.050 0.108 0.000 0.853 128 N CB -0.012 38.526 38.487 0.085 0.000 1.008 128 N HN 0.236 nan 8.380 nan 0.000 0.424 129 E N 0.807 121.091 120.200 0.140 0.000 2.391 129 E HA 0.083 4.434 4.350 0.001 0.000 0.255 129 E C -0.153 176.498 176.600 0.085 0.000 1.187 129 E CA 0.028 56.492 56.400 0.106 0.000 0.941 129 E CB 0.660 30.462 29.700 0.172 0.000 1.010 129 E HN 0.049 nan 8.360 nan 0.000 0.458 130 K N 1.715 122.090 120.400 -0.042 0.000 3.226 130 K HA 0.101 4.422 4.320 0.001 0.000 0.268 130 K C -0.975 175.562 176.600 -0.105 0.000 1.217 130 K CA -0.144 56.112 56.287 -0.051 0.000 1.242 130 K CB -0.209 32.249 32.500 -0.070 0.000 1.389 130 K HN 0.341 nan 8.250 nan 0.000 0.406 131 Y N 1.784 122.058 120.300 -0.043 0.000 2.497 131 Y HA -0.054 4.496 4.550 0.001 0.000 0.334 131 Y C 1.183 176.962 175.900 -0.201 0.000 1.199 131 Y CA 0.031 58.059 58.100 -0.119 0.000 1.425 131 Y CB 0.507 38.903 38.460 -0.107 0.000 1.291 131 Y HN 0.201 nan 8.280 nan 0.000 0.562 132 E N 4.223 124.355 120.200 -0.113 0.000 2.392 132 E HA 0.183 4.534 4.350 0.001 0.000 0.256 132 E C -2.326 174.080 176.600 -0.322 0.000 1.145 132 E CA -2.066 54.239 56.400 -0.158 0.000 0.929 132 E CB -0.117 29.508 29.700 -0.125 0.000 0.998 132 E HN 0.358 nan 8.360 nan 0.000 0.442 133 P HA 0.014 nan 4.420 nan 0.000 0.267 133 P C -0.623 176.527 177.300 -0.250 0.000 1.200 133 P CA 0.338 63.333 63.100 -0.175 0.000 0.772 133 P CB 0.220 31.901 31.700 -0.032 0.000 0.855 134 F N 1.378 121.382 119.950 0.090 0.000 2.404 134 F HA 0.146 4.673 4.527 0.001 0.000 0.345 134 F C 1.530 177.394 175.800 0.106 0.000 1.110 134 F CA 0.303 58.362 58.000 0.099 0.000 1.130 134 F CB 0.544 39.598 39.000 0.090 0.000 1.129 134 F HN 0.309 nan 8.300 nan 0.000 0.500 135 D N 2.007 122.584 120.400 0.295 0.000 2.333 135 D HA -0.028 4.612 4.640 0.001 0.000 0.208 135 D C -0.267 176.212 176.300 0.298 0.000 0.984 135 D CA 1.007 55.147 54.000 0.234 0.000 0.873 135 D CB 0.353 41.266 40.800 0.187 0.000 0.935 135 D HN 0.257 nan 8.370 nan 0.000 0.521 136 F N 1.008 121.057 119.950 0.165 0.000 2.588 136 F HA 0.411 4.938 4.527 0.001 0.000 0.318 136 F C -1.673 174.203 175.800 0.127 0.000 1.155 136 F CA -0.948 57.128 58.000 0.126 0.000 0.967 136 F CB 1.424 40.473 39.000 0.082 0.000 1.236 136 F HN -0.338 nan 8.300 nan 0.000 0.455 137 I N 6.586 127.175 120.570 0.031 0.000 2.447 137 I HA 0.306 4.477 4.170 0.001 0.000 0.287 137 I C -1.566 174.639 176.117 0.146 0.000 1.023 137 I CA -0.838 60.522 61.300 0.101 0.000 1.083 137 I CB 1.923 39.957 38.000 0.056 0.000 1.245 137 I HN 0.430 nan 8.210 nan 0.000 0.434 138 F N 8.049 128.036 119.950 0.062 0.000 2.375 138 F HA 0.573 5.101 4.527 0.001 0.000 0.361 138 F C -0.507 175.291 175.800 -0.003 0.000 1.117 138 F CA -1.194 56.852 58.000 0.077 0.000 1.037 138 F CB 0.815 39.922 39.000 0.177 0.000 1.192 138 F HN 0.205 nan 8.300 nan 0.000 0.452 139 I N 5.898 126.300 120.570 -0.279 0.000 2.291 139 I HA 0.217 4.388 4.170 0.001 0.000 0.290 139 I C -0.550 175.182 176.117 -0.641 0.000 1.050 139 I CA -0.028 61.038 61.300 -0.390 0.000 1.245 139 I CB 0.846 38.723 38.000 -0.206 0.000 1.405 139 I HN 0.472 nan 8.210 nan 0.000 0.478 140 D N 5.261 125.255 120.400 -0.678 0.000 3.100 140 D HA 0.458 5.098 4.640 0.001 0.000 0.350 140 D C -0.079 176.041 176.300 -0.300 0.000 1.310 140 D CA -0.039 53.612 54.000 -0.582 0.000 0.741 140 D CB 0.683 40.899 40.800 -0.973 0.000 1.248 140 D HN 0.547 nan 8.370 nan 0.000 0.527 141 A N 0.010 122.696 122.820 -0.223 0.000 3.533 141 A HA 0.474 4.795 4.320 0.001 0.000 0.189 141 A C -0.540 177.033 177.584 -0.019 0.000 1.339 141 A CA -0.351 51.620 52.037 -0.112 0.000 1.552 141 A CB 0.072 18.969 19.000 -0.171 0.000 1.591 141 A HN 0.246 nan 8.150 nan 0.000 0.603 142 D N 0.577 121.023 120.400 0.076 0.000 2.352 142 D HA 0.188 4.828 4.640 0.001 0.000 0.245 142 D C -0.043 176.289 176.300 0.055 0.000 1.224 142 D CA -0.460 53.577 54.000 0.063 0.000 0.879 142 D CB 1.122 41.967 40.800 0.075 0.000 1.057 142 D HN 0.228 nan 8.370 nan 0.000 0.491 143 K N 1.934 122.322 120.400 -0.019 0.000 2.280 143 K HA -0.159 4.162 4.320 0.001 0.000 0.202 143 K C 1.933 178.487 176.600 -0.076 0.000 1.047 143 K CA 0.835 57.083 56.287 -0.064 0.000 0.942 143 K CB -0.229 32.228 32.500 -0.073 0.000 0.739 143 K HN 0.624 nan 8.250 nan 0.000 0.457 144 Q N 0.084 119.850 119.800 -0.057 0.000 2.291 144 Q HA -0.111 4.229 4.340 0.001 0.000 0.206 144 Q C 0.635 176.559 176.000 -0.126 0.000 0.976 144 Q CA 1.271 57.034 55.803 -0.066 0.000 0.875 144 Q CB -0.643 28.069 28.738 -0.044 0.000 0.927 144 Q HN 0.426 nan 8.270 nan 0.000 0.450 145 N N 0.261 118.836 118.700 -0.209 0.000 2.235 145 N HA 0.059 4.799 4.740 0.001 0.000 0.209 145 N C 0.692 175.834 175.510 -0.614 0.000 1.122 145 N CA -0.222 52.540 53.050 -0.480 0.000 0.845 145 N CB 0.221 38.240 38.487 -0.780 0.000 1.004 145 N HN 0.162 nan 8.380 nan 0.000 0.499 146 N N 1.265 119.780 118.700 -0.309 0.000 2.137 146 N HA -0.104 4.637 4.740 0.001 0.000 0.190 146 N C -1.175 174.254 175.510 -0.135 0.000 1.017 146 N CA 1.185 54.043 53.050 -0.319 0.000 0.859 146 N CB -0.793 37.327 38.487 -0.611 0.000 1.002 146 N HN 0.277 nan 8.380 nan 0.000 0.428 147 P HA -0.090 nan 4.420 nan 0.000 0.215 147 P C 0.961 178.339 177.300 0.130 0.000 1.157 147 P CA 1.656 64.844 63.100 0.145 0.000 0.868 147 P CB -0.066 31.678 31.700 0.074 0.000 0.788 148 A N -1.561 121.236 122.820 -0.039 0.000 1.898 148 A HA -0.209 4.112 4.320 0.001 0.000 0.216 148 A C 1.976 179.672 177.584 0.187 0.000 1.181 148 A CA 1.417 53.453 52.037 -0.002 0.000 0.620 148 A CB -1.899 17.046 19.000 -0.091 0.000 0.819 148 A HN 0.108 nan 8.150 nan 0.000 0.442 149 Y N -1.414 118.989 120.300 0.172 0.000 2.293 149 Y HA -0.120 4.431 4.550 0.001 0.000 0.291 149 Y C 2.092 178.127 175.900 0.224 0.000 1.137 149 Y CA 0.452 58.654 58.100 0.169 0.000 1.202 149 Y CB -1.144 37.319 38.460 0.005 0.000 0.990 149 Y HN 0.451 nan 8.280 nan 0.000 0.537 150 F N 1.406 121.500 119.950 0.240 0.000 2.146 150 F HA -0.137 4.391 4.527 0.001 0.000 0.298 150 F C 2.048 177.962 175.800 0.190 0.000 1.096 150 F CA 1.505 59.671 58.000 0.278 0.000 1.275 150 F CB -0.245 39.017 39.000 0.436 0.000 1.008 150 F HN -0.077 nan 8.300 nan 0.000 0.480 151 E N -0.473 119.689 120.200 -0.063 0.000 2.110 151 E HA -0.254 4.096 4.350 0.001 0.000 0.193 151 E C 2.217 178.691 176.600 -0.211 0.000 0.988 151 E CA 1.589 57.825 56.400 -0.274 0.000 0.804 151 E CB -0.965 28.608 29.700 -0.212 0.000 0.745 151 E HN 0.626 nan 8.360 nan 0.000 0.458 152 W N 1.091 122.378 121.300 -0.022 0.000 2.388 152 W HA -0.095 4.566 4.660 0.001 0.000 0.294 152 W C 2.562 179.080 176.519 -0.002 0.000 1.212 152 W CA 1.146 58.498 57.345 0.011 0.000 1.271 152 W CB -0.178 29.322 29.460 0.068 0.000 1.126 152 W HN 0.077 nan 8.180 nan 0.000 0.535 153 A N -0.040 122.918 122.820 0.230 0.000 1.883 153 A HA -0.216 4.105 4.320 0.001 0.000 0.217 153 A C 1.947 179.570 177.584 0.066 0.000 1.186 153 A CA 1.468 53.596 52.037 0.151 0.000 0.624 153 A CB -1.067 18.036 19.000 0.172 0.000 0.822 153 A HN 0.319 nan 8.150 nan 0.000 0.444 154 L N -0.813 120.340 121.223 -0.117 0.000 2.046 154 L HA -0.205 4.136 4.340 0.001 0.000 0.208 154 L C 2.677 179.516 176.870 -0.051 0.000 1.077 154 L CA 2.119 56.864 54.840 -0.158 0.000 0.747 154 L CB -0.325 41.505 42.059 -0.382 0.000 0.896 154 L HN 0.507 nan 8.230 nan 0.000 0.432 155 K N 0.088 120.465 120.400 -0.038 0.000 2.097 155 K HA -0.155 4.166 4.320 0.001 0.000 0.206 155 K C 1.638 178.314 176.600 0.126 0.000 1.049 155 K CA 1.148 57.442 56.287 0.010 0.000 0.933 155 K CB 0.035 32.502 32.500 -0.054 0.000 0.717 155 K HN 0.329 nan 8.250 nan 0.000 0.442 156 L N 1.170 122.524 121.223 0.218 0.000 2.653 156 L HA 0.110 4.451 4.340 0.001 0.000 0.231 156 L C 0.663 177.680 176.870 0.245 0.000 1.153 156 L CA -0.575 54.432 54.840 0.279 0.000 0.933 156 L CB 0.383 42.709 42.059 0.445 0.000 1.175 156 L HN 0.124 nan 8.230 nan 0.000 0.473 157 S N 0.628 116.424 115.700 0.159 0.000 2.719 157 S HA 0.736 5.207 4.470 0.001 0.000 0.285 157 S C -0.039 174.611 174.600 0.083 0.000 1.137 157 S CA -0.760 57.521 58.200 0.134 0.000 1.012 157 S CB 1.697 64.957 63.200 0.100 0.000 1.134 157 S HN 0.402 nan 8.310 nan 0.000 0.544 158 R N -1.480 119.065 120.500 0.074 0.000 2.774 158 R HA 0.647 4.988 4.340 0.001 0.000 0.272 158 R C -3.506 172.823 176.300 0.049 0.000 1.000 158 R CA -2.235 53.896 56.100 0.050 0.000 0.906 158 R CB 0.301 30.628 30.300 0.045 0.000 1.227 158 R HN 0.291 nan 8.270 nan 0.000 0.468 159 P HA 0.073 nan 4.420 nan 0.000 0.263 159 P C 0.369 177.695 177.300 0.042 0.000 1.195 159 P CA 1.567 64.688 63.100 0.036 0.000 0.762 159 P CB 0.865 32.581 31.700 0.027 0.000 0.799 160 G N 1.633 110.461 108.800 0.046 0.000 2.213 160 G HA2 -0.208 3.753 3.960 0.001 0.000 0.226 160 G HA3 -0.208 3.753 3.960 0.001 0.000 0.226 160 G C 0.408 175.346 174.900 0.062 0.000 0.992 160 G CA -0.187 44.943 45.100 0.051 0.000 0.632 160 G HN 0.566 nan 8.290 nan 0.000 0.511 161 T N 1.354 115.949 114.554 0.068 0.000 2.934 161 T HA 0.406 4.757 4.350 0.001 0.000 0.306 161 T C 0.575 175.299 174.700 0.039 0.000 1.042 161 T CA 0.445 62.592 62.100 0.079 0.000 1.145 161 T CB 1.831 70.758 68.868 0.097 0.000 0.982 161 T HN 0.473 nan 8.240 nan 0.000 0.544 162 V N 5.349 125.253 119.914 -0.017 0.000 2.427 162 V HA 0.472 4.592 4.120 0.001 0.000 0.286 162 V C 0.170 176.098 176.094 -0.277 0.000 1.034 162 V CA -0.622 61.589 62.300 -0.148 0.000 0.893 162 V CB 1.314 32.992 31.823 -0.241 0.000 0.982 162 V HN 0.715 nan 8.190 nan 0.000 0.452 163 I N 5.624 126.110 120.570 -0.140 0.000 2.436 163 I HA 0.469 4.640 4.170 0.001 0.000 0.289 163 I C -0.914 175.208 176.117 0.008 0.000 1.010 163 I CA -0.473 60.798 61.300 -0.047 0.000 1.098 163 I CB 1.876 39.966 38.000 0.150 0.000 1.266 163 I HN 0.308 nan 8.210 nan 0.000 0.434 164 I N 4.904 125.509 120.570 0.057 0.000 2.406 164 I HA 0.433 4.603 4.170 0.001 0.000 0.290 164 I C 0.450 176.776 176.117 0.348 0.000 0.999 164 I CA -0.307 61.151 61.300 0.263 0.000 1.124 164 I CB 1.637 39.839 38.000 0.338 0.000 1.289 164 I HN 0.622 nan 8.210 nan 0.000 0.441 165 G N 4.520 113.521 108.800 0.335 0.000 2.437 165 G HA2 0.396 4.357 3.960 0.001 0.000 0.315 165 G HA3 0.396 4.357 3.960 0.001 0.000 0.315 165 G C -0.756 174.284 174.900 0.233 0.000 1.210 165 G CA -0.259 44.976 45.100 0.225 0.000 0.943 165 G HN 0.513 nan 8.290 nan 0.000 0.471 166 D N 1.138 121.613 120.400 0.125 0.000 2.312 166 D HA 0.200 4.841 4.640 0.001 0.000 0.248 166 D C 0.743 177.081 176.300 0.064 0.000 1.086 166 D CA -0.105 53.998 54.000 0.171 0.000 0.948 166 D CB 0.513 41.423 40.800 0.183 0.000 1.162 166 D HN 0.500 nan 8.370 nan 0.000 0.446 167 N N 0.122 118.871 118.700 0.082 0.000 2.727 167 N HA -0.183 4.557 4.740 0.001 0.000 0.251 167 N C 0.168 175.692 175.510 0.024 0.000 1.040 167 N CA 0.638 53.702 53.050 0.023 0.000 0.712 167 N CB -1.204 37.267 38.487 -0.026 0.000 0.912 167 N HN 0.231 nan 8.380 nan 0.000 0.545 168 V N -4.020 115.936 119.914 0.069 0.000 3.271 168 V HA 0.361 4.481 4.120 0.001 0.000 0.327 168 V C 0.875 177.059 176.094 0.150 0.000 1.389 168 V CA -0.004 62.371 62.300 0.124 0.000 1.156 168 V CB 0.782 32.677 31.823 0.119 0.000 1.103 168 V HN 0.199 nan 8.190 nan 0.000 0.453 169 V N -0.412 119.507 119.914 0.009 0.000 3.137 169 V HA 0.305 4.426 4.120 0.001 0.000 0.236 169 V C 1.168 177.137 176.094 -0.209 0.000 1.260 169 V CA 0.163 62.400 62.300 -0.106 0.000 1.244 169 V CB -0.139 31.568 31.823 -0.195 0.000 1.016 169 V HN 0.688 nan 8.190 nan 0.000 0.477 170 R N 1.524 121.905 120.500 -0.198 0.000 3.059 170 R HA -0.241 4.100 4.340 0.001 0.000 0.251 170 R C 0.130 176.285 176.300 -0.241 0.000 0.886 170 R CA 0.770 56.764 56.100 -0.175 0.000 0.634 170 R CB -2.116 28.131 30.300 -0.088 0.000 1.282 170 R HN 0.719 nan 8.270 nan 0.000 0.487 171 E N -1.895 118.044 120.200 -0.434 0.000 2.722 171 E HA -0.314 4.036 4.350 0.001 0.000 0.265 171 E C 1.007 177.424 176.600 -0.304 0.000 1.081 171 E CA 0.888 57.064 56.400 -0.373 0.000 0.781 171 E CB -1.333 28.363 29.700 -0.006 0.000 1.372 171 E HN 1.016 nan 8.360 nan 0.000 0.423 172 G N -0.258 108.229 108.800 -0.521 0.000 2.176 172 G HA2 -0.377 3.584 3.960 0.001 0.000 0.253 172 G HA3 -0.377 3.584 3.960 0.001 0.000 0.253 172 G C 0.555 175.418 174.900 -0.062 0.000 0.979 172 G CA 0.551 45.569 45.100 -0.136 0.000 0.641 172 G HN 0.444 nan 8.290 nan 0.000 0.530 173 E N -0.285 119.869 120.200 -0.078 0.000 2.338 173 E HA 0.068 4.418 4.350 0.001 0.000 0.197 173 E C 2.399 178.969 176.600 -0.049 0.000 1.007 173 E CA 0.695 57.069 56.400 -0.042 0.000 0.849 173 E CB 0.057 29.737 29.700 -0.033 0.000 0.774 173 E HN 0.488 nan 8.360 nan 0.000 0.506 174 V N 1.370 121.241 119.914 -0.071 0.000 2.688 174 V HA -0.208 3.912 4.120 0.001 0.000 0.256 174 V C 1.788 177.819 176.094 -0.105 0.000 1.084 174 V CA 1.369 63.624 62.300 -0.074 0.000 1.103 174 V CB -0.219 31.553 31.823 -0.085 0.000 0.688 174 V HN 0.330 nan 8.190 nan 0.000 0.480 175 I N -0.301 120.215 120.570 -0.090 0.000 3.578 175 I HA 0.083 4.253 4.170 0.001 0.000 0.295 175 I C 0.574 176.657 176.117 -0.057 0.000 1.280 175 I CA 0.359 61.606 61.300 -0.087 0.000 1.347 175 I CB 0.036 37.995 38.000 -0.067 0.000 1.051 175 I HN 0.322 nan 8.210 nan 0.000 0.460 176 D N 1.208 121.583 120.400 -0.041 0.000 2.441 176 D HA -0.013 4.628 4.640 0.001 0.000 0.221 176 D C 1.299 177.583 176.300 -0.025 0.000 1.156 176 D CA -0.239 53.745 54.000 -0.027 0.000 0.896 176 D CB 0.346 41.137 40.800 -0.016 0.000 1.028 176 D HN 0.328 nan 8.370 nan 0.000 0.509 177 N N 1.998 120.682 118.700 -0.027 0.000 2.364 177 N HA -0.180 4.561 4.740 0.001 0.000 0.183 177 N C 1.121 176.623 175.510 -0.013 0.000 1.022 177 N CA 0.649 53.686 53.050 -0.022 0.000 0.883 177 N CB -0.096 38.377 38.487 -0.023 0.000 0.965 177 N HN 0.306 nan 8.380 nan 0.000 0.438 178 T N 0.010 114.557 114.554 -0.011 0.000 3.122 178 T HA 0.056 4.406 4.350 0.001 0.000 0.250 178 T C 0.281 174.977 174.700 -0.005 0.000 1.067 178 T CA -0.315 61.781 62.100 -0.007 0.000 0.966 178 T CB -0.490 68.375 68.868 -0.006 0.000 1.002 178 T HN 0.284 nan 8.240 nan 0.000 0.542 179 S N 1.468 117.164 115.700 -0.006 0.000 2.558 179 S HA -0.006 4.465 4.470 0.001 0.000 0.293 179 S C 1.082 175.680 174.600 -0.003 0.000 1.292 179 S CA -0.096 58.102 58.200 -0.005 0.000 1.063 179 S CB 0.162 63.358 63.200 -0.007 0.000 0.831 179 S HN 0.567 nan 8.310 nan 0.000 0.499 180 N N 2.901 121.600 118.700 -0.001 0.000 2.398 180 N HA 0.043 4.784 4.740 0.001 0.000 0.188 180 N C -0.534 174.976 175.510 -0.000 0.000 1.122 180 N CA -0.003 53.046 53.050 -0.000 0.000 0.866 180 N CB 0.174 38.662 38.487 0.001 0.000 0.970 180 N HN 0.586 nan 8.380 nan 0.000 0.462 181 D N 0.404 120.803 120.400 -0.002 0.000 2.347 181 D HA 0.123 4.763 4.640 0.001 0.000 0.235 181 D C -1.572 174.725 176.300 -0.004 0.000 1.149 181 D CA -2.159 51.839 54.000 -0.003 0.000 0.850 181 D CB 1.541 42.338 40.800 -0.005 0.000 1.061 181 D HN 0.169 nan 8.370 nan 0.000 0.487 182 P HA -0.130 nan 4.420 nan 0.000 0.221 182 P C 1.028 178.322 177.300 -0.010 0.000 1.145 182 P CA 0.764 63.860 63.100 -0.007 0.000 0.795 182 P CB 0.544 32.239 31.700 -0.009 0.000 0.775 183 R N -0.403 120.090 120.500 -0.012 0.000 2.090 183 R HA -0.003 4.337 4.340 0.001 0.000 0.228 183 R C 2.407 178.703 176.300 -0.005 0.000 1.110 183 R CA 0.832 56.922 56.100 -0.018 0.000 0.973 183 R CB -0.891 29.393 30.300 -0.026 0.000 0.869 183 R HN 0.081 nan 8.270 nan 0.000 0.440 184 V N 1.176 121.089 119.914 -0.002 0.000 2.358 184 V HA -0.216 3.904 4.120 0.001 0.000 0.246 184 V C 2.330 178.438 176.094 0.023 0.000 1.047 184 V CA 1.572 63.877 62.300 0.009 0.000 1.035 184 V CB -0.385 31.436 31.823 -0.003 0.000 0.658 184 V HN 0.287 nan 8.190 nan 0.000 0.452 185 Q N 0.337 120.145 119.800 0.014 0.000 2.084 185 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 185 Q C 2.425 178.445 176.000 0.034 0.000 0.978 185 Q CA 1.865 57.679 55.803 0.019 0.000 0.844 185 Q CB -0.938 27.805 28.738 0.008 0.000 0.898 185 Q HN 0.669 nan 8.270 nan 0.000 0.426 186 G N 1.296 110.108 108.800 0.019 0.000 2.440 186 G HA2 -0.204 3.757 3.960 0.001 0.000 0.218 186 G HA3 -0.204 3.757 3.960 0.001 0.000 0.218 186 G C 1.469 176.407 174.900 0.065 0.000 1.154 186 G CA 0.468 45.576 45.100 0.013 0.000 0.767 186 G HN 0.218 nan 8.290 nan 0.000 0.552 187 I N 0.738 121.361 120.570 0.090 0.000 2.315 187 I HA -0.050 4.121 4.170 0.001 0.000 0.248 187 I C 2.801 179.126 176.117 0.348 0.000 1.117 187 I CA 0.898 62.322 61.300 0.206 0.000 1.404 187 I CB -0.874 37.243 38.000 0.195 0.000 1.071 187 I HN 0.191 nan 8.210 nan 0.000 0.419 188 R N 0.101 120.732 120.500 0.220 0.000 2.081 188 R HA -0.104 4.237 4.340 0.001 0.000 0.235 188 R C 2.337 178.741 176.300 0.173 0.000 1.131 188 R CA 0.839 57.047 56.100 0.180 0.000 0.960 188 R CB -0.166 30.166 30.300 0.053 0.000 0.856 188 R HN 0.264 nan 8.270 nan 0.000 0.436 189 R N 0.052 120.635 120.500 0.139 0.000 2.096 189 R HA -0.128 4.212 4.340 0.001 0.000 0.235 189 R C 2.029 178.427 176.300 0.162 0.000 1.127 189 R CA 1.086 57.256 56.100 0.116 0.000 0.968 189 R CB -0.742 29.610 30.300 0.087 0.000 0.861 189 R HN 0.221 nan 8.270 nan 0.000 0.440 190 F N 0.792 120.736 119.950 -0.010 0.000 2.075 190 F HA -0.208 4.320 4.527 0.001 0.000 0.297 190 F C 1.932 177.610 175.800 -0.205 0.000 1.113 190 F CA 1.066 58.988 58.000 -0.130 0.000 1.218 190 F CB -0.797 38.106 39.000 -0.161 0.000 0.984 190 F HN -0.092 nan 8.300 nan 0.000 0.472 191 Y N 0.914 121.087 120.300 -0.212 0.000 2.128 191 Y HA -0.239 4.311 4.550 0.001 0.000 0.284 191 Y C 2.548 178.296 175.900 -0.253 0.000 1.154 191 Y CA 2.162 60.067 58.100 -0.325 0.000 1.149 191 Y CB -0.775 37.582 38.460 -0.171 0.000 0.976 191 Y HN 0.170 nan 8.280 nan 0.000 0.505 192 E N -0.073 120.152 120.200 0.041 0.000 2.077 192 E HA -0.216 4.135 4.350 0.001 0.000 0.193 192 E C 2.155 178.743 176.600 -0.019 0.000 0.989 192 E CA 1.367 57.771 56.400 0.007 0.000 0.800 192 E CB -0.358 29.360 29.700 0.029 0.000 0.746 192 E HN 0.435 nan 8.360 nan 0.000 0.452 193 L N 0.586 121.795 121.223 -0.022 0.000 2.093 193 L HA -0.171 4.169 4.340 0.001 0.000 0.208 193 L C 2.379 179.252 176.870 0.006 0.000 1.085 193 L CA 0.808 55.680 54.840 0.055 0.000 0.755 193 L CB -0.250 41.932 42.059 0.204 0.000 0.904 193 L HN 0.184 nan 8.230 nan 0.000 0.435 194 I N -0.198 120.154 120.570 -0.364 0.000 2.226 194 I HA -0.304 3.867 4.170 0.001 0.000 0.245 194 I C 2.742 178.785 176.117 -0.123 0.000 1.100 194 I CA 1.247 62.291 61.300 -0.427 0.000 1.374 194 I CB -0.441 37.108 38.000 -0.752 0.000 1.057 194 I HN 0.207 nan 8.210 nan 0.000 0.413 195 A N 0.535 123.291 122.820 -0.107 0.000 1.972 195 A HA -0.082 4.238 4.320 0.001 0.000 0.219 195 A C 2.401 179.983 177.584 -0.003 0.000 1.169 195 A CA 1.708 53.719 52.037 -0.043 0.000 0.635 195 A CB -0.610 18.369 19.000 -0.034 0.000 0.810 195 A HN 0.445 nan 8.150 nan 0.000 0.446 196 A N -0.895 121.936 122.820 0.018 0.000 2.169 196 A HA 0.130 4.451 4.320 0.001 0.000 0.212 196 A C 0.643 178.262 177.584 0.059 0.000 1.153 196 A CA 0.156 52.216 52.037 0.037 0.000 0.756 196 A CB 0.043 19.069 19.000 0.044 0.000 0.813 196 A HN 0.357 nan 8.150 nan 0.000 0.471 197 E N 0.209 120.466 120.200 0.096 0.000 2.014 197 E HA 0.213 4.564 4.350 0.001 0.000 0.275 197 E C -2.063 174.582 176.600 0.074 0.000 0.997 197 E CA -1.843 54.623 56.400 0.109 0.000 0.804 197 E CB 1.045 30.879 29.700 0.224 0.000 1.090 197 E HN 0.163 nan 8.360 nan 0.000 0.401 198 P HA -0.157 nan 4.420 nan 0.000 0.222 198 P C 1.048 178.367 177.300 0.032 0.000 1.147 198 P CA 1.028 64.146 63.100 0.029 0.000 0.790 198 P CB 0.149 31.860 31.700 0.018 0.000 0.780 199 R N -1.264 119.259 120.500 0.038 0.000 2.313 199 R HA 0.149 4.490 4.340 0.001 0.000 0.199 199 R C -0.317 176.017 176.300 0.057 0.000 0.958 199 R CA 0.385 56.507 56.100 0.035 0.000 1.047 199 R CB -0.308 30.003 30.300 0.018 0.000 0.955 199 R HN 0.020 nan 8.270 nan 0.000 0.481 200 V N 1.703 121.666 119.914 0.082 0.000 2.577 200 V HA 0.291 4.412 4.120 0.001 0.000 0.303 200 V C -0.461 175.660 176.094 0.046 0.000 1.042 200 V CA -0.893 61.467 62.300 0.100 0.000 0.872 200 V CB 1.973 33.936 31.823 0.233 0.000 0.998 200 V HN 0.372 nan 8.190 nan 0.000 0.423 201 S N 3.245 118.960 115.700 0.025 0.000 2.473 201 S HA 0.968 5.439 4.470 0.001 0.000 0.307 201 S C -0.421 174.165 174.600 -0.024 0.000 1.094 201 S CA -0.243 57.955 58.200 -0.003 0.000 1.070 201 S CB 2.085 65.288 63.200 0.005 0.000 1.019 201 S HN 1.461 nan 8.310 nan 0.000 0.480 202 A N 1.603 124.389 122.820 -0.057 0.000 2.593 202 A HA 0.949 5.270 4.320 0.001 0.000 0.290 202 A C -0.343 177.193 177.584 -0.081 0.000 1.126 202 A CA -0.799 51.188 52.037 -0.084 0.000 0.695 202 A CB 1.608 20.504 19.000 -0.174 0.000 1.290 202 A HN 1.001 nan 8.150 nan 0.000 0.414 203 T N -1.234 113.264 114.554 -0.092 0.000 2.812 203 T HA 0.785 5.136 4.350 0.001 0.000 0.294 203 T C -1.393 173.212 174.700 -0.159 0.000 1.159 203 T CA 0.268 62.311 62.100 -0.095 0.000 1.008 203 T CB 1.648 70.471 68.868 -0.076 0.000 1.289 203 T HN 2.206 nan 8.240 nan 0.000 0.514 204 A N 2.095 124.815 122.820 -0.167 0.000 2.455 204 A HA 0.789 5.110 4.320 0.001 0.000 0.300 204 A C -1.656 175.742 177.584 -0.311 0.000 1.040 204 A CA -0.601 51.278 52.037 -0.262 0.000 0.697 204 A CB 1.106 20.076 19.000 -0.049 0.000 1.265 204 A HN 0.761 nan 8.150 nan 0.000 0.407 205 L N 1.914 122.790 121.223 -0.578 0.000 2.346 205 L HA 0.458 4.799 4.340 0.001 0.000 0.276 205 L C -0.065 176.649 176.870 -0.261 0.000 1.006 205 L CA -0.588 54.008 54.840 -0.407 0.000 0.817 205 L CB 2.041 43.821 42.059 -0.465 0.000 1.272 205 L HN 0.805 nan 8.230 nan 0.000 0.421 206 Q N 1.809 121.551 119.800 -0.097 0.000 2.261 206 Q HA 0.433 4.773 4.340 0.001 0.000 0.252 206 Q C -0.282 175.722 176.000 0.006 0.000 0.915 206 Q CA -0.441 55.366 55.803 0.007 0.000 0.915 206 Q CB 1.839 30.644 28.738 0.113 0.000 1.204 206 Q HN 0.674 nan 8.270 nan 0.000 0.421 207 T N -1.843 112.729 114.554 0.029 0.000 2.916 207 T HA 0.763 5.113 4.350 0.001 0.000 0.292 207 T C -0.314 174.311 174.700 -0.125 0.000 1.055 207 T CA -0.834 61.246 62.100 -0.034 0.000 1.009 207 T CB 1.479 70.355 68.868 0.014 0.000 1.118 207 T HN 0.440 nan 8.240 nan 0.000 0.497 208 V N -1.593 118.145 119.914 -0.293 0.000 3.040 208 V HA 1.067 5.187 4.120 0.001 0.000 0.312 208 V C 0.238 176.159 176.094 -0.288 0.000 1.115 208 V CA -0.040 61.913 62.300 -0.579 0.000 0.998 208 V CB 1.132 32.023 31.823 -1.552 0.000 1.042 208 V HN 1.687 nan 8.190 nan 0.000 0.433 209 G N 1.134 109.874 108.800 -0.100 0.000 2.360 209 G HA2 0.381 4.342 3.960 0.001 0.000 0.276 209 G HA3 0.381 4.342 3.960 0.001 0.000 0.276 209 G C 0.506 175.524 174.900 0.196 0.000 1.256 209 G CA 0.497 45.652 45.100 0.091 0.000 0.890 209 G HN 1.829 nan 8.290 nan 0.000 0.486 210 S N -0.402 115.385 115.700 0.146 0.000 2.440 210 S HA -0.081 4.390 4.470 0.001 0.000 0.238 210 S C 1.593 176.274 174.600 0.135 0.000 1.010 210 S CA 1.874 60.158 58.200 0.140 0.000 0.972 210 S CB -0.177 63.080 63.200 0.095 0.000 0.774 210 S HN 0.524 nan 8.310 nan 0.000 0.501 211 K N 1.304 121.775 120.400 0.118 0.000 2.404 211 K HA 0.380 4.701 4.320 0.001 0.000 0.194 211 K C 1.162 177.848 176.600 0.144 0.000 1.023 211 K CA 0.299 56.653 56.287 0.111 0.000 1.094 211 K CB 0.202 32.749 32.500 0.078 0.000 0.841 211 K HN 0.546 nan 8.250 nan 0.000 0.523 212 G N 1.381 110.309 108.800 0.213 0.000 2.472 212 G HA2 -0.286 3.675 3.960 0.001 0.000 0.205 212 G HA3 -0.286 3.675 3.960 0.001 0.000 0.205 212 G C -1.709 173.277 174.900 0.143 0.000 1.270 212 G CA -0.633 44.656 45.100 0.315 0.000 0.974 212 G HN 0.164 nan 8.290 nan 0.000 0.542 213 Y N 2.946 123.244 120.300 -0.004 0.000 2.404 213 Y HA 0.698 5.249 4.550 0.001 0.000 0.344 213 Y C -0.086 175.771 175.900 -0.071 0.000 0.970 213 Y CA -0.395 57.593 58.100 -0.187 0.000 1.180 213 Y CB 0.978 39.373 38.460 -0.107 0.000 1.138 213 Y HN 0.827 nan 8.280 nan 0.000 0.510 214 D N 2.546 122.889 120.400 -0.096 0.000 3.966 214 D HA 0.721 5.362 4.640 0.001 0.000 0.310 214 D C -0.852 175.404 176.300 -0.072 0.000 1.536 214 D CA 0.522 54.420 54.000 -0.169 0.000 0.980 214 D CB 1.614 42.380 40.800 -0.056 0.000 1.397 214 D HN 0.794 nan 8.370 nan 0.000 0.643 215 G N -0.779 108.030 108.800 0.016 0.000 2.316 215 G HA2 0.475 4.436 3.960 0.001 0.000 0.296 215 G HA3 0.475 4.436 3.960 0.001 0.000 0.296 215 G C -1.892 173.120 174.900 0.187 0.000 1.399 215 G CA -0.260 44.889 45.100 0.080 0.000 0.833 215 G HN 0.560 nan 8.290 nan 0.000 0.565 216 F N -1.122 118.818 119.950 -0.016 0.000 2.626 216 F HA 0.896 5.423 4.527 0.001 0.000 0.311 216 F C -0.757 175.046 175.800 0.005 0.000 1.088 216 F CA -1.570 56.437 58.000 0.013 0.000 0.949 216 F CB 1.058 40.070 39.000 0.020 0.000 1.322 216 F HN 0.558 nan 8.300 nan 0.000 0.461 220 V N 1.209 121.144 119.914 0.035 0.000 2.588 220 V HA 0.538 4.659 4.120 0.001 0.000 0.304 220 V C -0.108 176.018 176.094 0.054 0.000 1.042 220 V CA -0.713 61.611 62.300 0.041 0.000 0.877 220 V CB 1.775 33.619 31.823 0.036 0.000 0.996 220 V HN 0.864 nan 8.190 nan 0.000 0.425 221 V N 4.806 124.755 119.914 0.059 0.000 2.583 221 V HA 0.369 4.490 4.120 0.001 0.000 0.287 221 V C 0.365 176.485 176.094 0.043 0.000 1.051 221 V CA -0.225 62.109 62.300 0.058 0.000 1.010 221 V CB 1.318 33.175 31.823 0.057 0.000 0.988 221 V HN 0.886 nan 8.190 nan 0.000 0.478 222 K N 0.000 120.422 120.400 0.037 0.000 2.780 222 K HA 0.000 4.321 4.320 0.001 0.000 0.191 222 K CA 0.000 56.304 56.287 0.029 0.000 0.838 222 K CB 0.000 32.515 32.500 0.025 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543