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 3aj2_1_C DATA FIRST_RESID 4 DATA SEQUENCE FEKKPDFTLF LQTLSWEIDD QVGIEVRNEL LREVGRGMGT RIMPPPCQTV DATA SEQUENCE DKLQIELNAL LALIGWGTVT LELLSEDQSL RIVHENLPQV GSAGEPSGTW DATA SEQUENCE LAPVLEGLYG RWVTSQAGAF GDYVVTRDVD AXXXNAVPRQ TIIMYMRV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.802 175.800 0.004 0.000 0.967 4 F CA 0.000 58.002 58.000 0.004 0.000 1.383 4 F CB 0.000 39.003 39.000 0.005 0.000 1.145 5 E N 1.871 122.130 120.200 0.099 0.000 2.961 5 E HA 0.644 4.994 4.350 -0.000 0.000 0.254 5 E C -0.741 175.886 176.600 0.044 0.000 1.192 5 E CA -1.109 55.329 56.400 0.064 0.000 1.069 5 E CB 1.419 31.138 29.700 0.032 0.000 1.338 5 E HN 0.453 nan 8.360 nan 0.000 0.596 6 K N -0.427 119.989 120.400 0.025 0.000 2.280 6 K HA 0.597 4.917 4.320 -0.000 0.000 0.234 6 K C -0.976 175.626 176.600 0.003 0.000 1.028 6 K CA -1.016 55.280 56.287 0.015 0.000 0.882 6 K CB 1.729 34.233 32.500 0.005 0.000 1.194 6 K HN 0.305 nan 8.250 nan 0.000 0.458 7 K N 0.474 120.870 120.400 -0.007 0.000 2.469 7 K HA 0.439 4.759 4.320 -0.000 0.000 0.254 7 K C -2.656 173.900 176.600 -0.074 0.000 0.939 7 K CA -1.941 54.337 56.287 -0.014 0.000 0.812 7 K CB 1.833 34.348 32.500 0.024 0.000 1.301 7 K HN 0.596 nan 8.250 nan 0.000 0.433 8 P HA 0.137 nan 4.420 nan 0.000 0.278 8 P C -1.345 175.688 177.300 -0.444 0.000 1.238 8 P CA -0.449 62.459 63.100 -0.320 0.000 0.794 8 P CB 0.646 32.070 31.700 -0.460 0.000 0.955 9 D N 0.385 120.553 120.400 -0.386 0.000 2.264 9 D HA 0.186 4.826 4.640 -0.000 0.000 0.250 9 D C -0.471 175.568 176.300 -0.436 0.000 1.113 9 D CA -0.287 53.547 54.000 -0.276 0.000 0.871 9 D CB 0.301 41.032 40.800 -0.116 0.000 1.167 9 D HN 0.183 nan 8.370 nan 0.000 0.447 10 F N 1.648 121.652 119.950 0.091 0.000 2.653 10 F HA 0.154 4.681 4.527 -0.000 0.000 0.304 10 F C 2.166 178.074 175.800 0.179 0.000 1.092 10 F CA -0.259 57.835 58.000 0.157 0.000 1.279 10 F CB 0.138 39.255 39.000 0.195 0.000 1.044 10 F HN 0.371 nan 8.300 nan 0.000 0.564 11 T N 1.105 115.785 114.554 0.210 0.000 2.622 11 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 11 T C 2.267 177.029 174.700 0.103 0.000 1.047 11 T CA 1.213 63.395 62.100 0.137 0.000 1.159 11 T CB -0.389 68.521 68.868 0.069 0.000 0.863 11 T HN 0.234 nan 8.240 nan 0.000 0.422 12 L N 0.128 121.400 121.223 0.082 0.000 1.971 12 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 12 L C 2.370 179.291 176.870 0.085 0.000 1.072 12 L CA 2.030 56.898 54.840 0.046 0.000 0.758 12 L CB -0.590 41.487 42.059 0.031 0.000 0.889 12 L HN 0.260 nan 8.230 nan 0.000 0.433 13 F N 0.294 120.265 119.950 0.036 0.000 2.087 13 F HA -0.334 4.193 4.527 -0.000 0.000 0.299 13 F C 2.138 177.955 175.800 0.027 0.000 1.100 13 F CA 1.735 59.773 58.000 0.063 0.000 1.226 13 F CB -0.318 38.789 39.000 0.179 0.000 0.983 13 F HN 0.030 nan 8.300 nan 0.000 0.479 14 L N 0.497 121.698 121.223 -0.038 0.000 2.093 14 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 14 L C 2.438 179.110 176.870 -0.330 0.000 1.085 14 L CA 1.572 56.271 54.840 -0.236 0.000 0.755 14 L CB -1.586 40.485 42.059 0.020 0.000 0.904 14 L HN 0.320 nan 8.230 nan 0.000 0.435 15 Q N -1.078 118.609 119.800 -0.189 0.000 2.135 15 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 15 Q C 1.961 177.829 176.000 -0.219 0.000 0.981 15 Q CA 2.316 58.009 55.803 -0.184 0.000 0.856 15 Q CB -0.245 28.418 28.738 -0.125 0.000 0.902 15 Q HN 0.666 nan 8.270 nan 0.000 0.425 16 T N -0.951 113.451 114.554 -0.254 0.000 2.976 16 T HA -0.016 4.334 4.350 -0.000 0.000 0.257 16 T C 1.747 176.288 174.700 -0.266 0.000 1.051 16 T CA 0.281 62.249 62.100 -0.220 0.000 1.141 16 T CB -0.248 68.517 68.868 -0.172 0.000 0.881 16 T HN 0.072 nan 8.240 nan 0.000 0.461 17 L N 2.973 123.895 121.223 -0.502 0.000 2.012 17 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 17 L C 2.718 179.302 176.870 -0.476 0.000 1.073 17 L CA 2.310 56.843 54.840 -0.511 0.000 0.748 17 L CB -1.020 40.600 42.059 -0.732 0.000 0.891 17 L HN 0.495 nan 8.230 nan 0.000 0.431 18 S N -1.765 113.453 115.700 -0.802 0.000 2.368 18 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 18 S C 2.033 176.347 174.600 -0.477 0.000 1.030 18 S CA 1.091 58.522 58.200 -1.282 0.000 0.999 18 S CB -1.444 60.521 63.200 -2.058 0.000 0.844 18 S HN 0.656 nan 8.310 nan 0.000 0.459 19 W N 2.189 123.224 121.300 -0.443 0.000 2.381 19 W HA -0.048 4.612 4.660 -0.000 0.000 0.301 19 W C 2.290 178.715 176.519 -0.156 0.000 1.205 19 W CA 1.925 59.126 57.345 -0.240 0.000 1.285 19 W CB -0.300 29.041 29.460 -0.198 0.000 1.133 19 W HN 0.404 nan 8.180 nan 0.000 0.521 20 E N 0.553 120.798 120.200 0.075 0.000 2.028 20 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 20 E C 2.088 178.698 176.600 0.016 0.000 0.988 20 E CA 1.817 58.245 56.400 0.046 0.000 0.799 20 E CB -0.926 28.778 29.700 0.006 0.000 0.755 20 E HN 0.259 nan 8.360 nan 0.000 0.447 21 I N 1.031 121.610 120.570 0.015 0.000 2.127 21 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 21 I C 1.671 177.833 176.117 0.076 0.000 1.075 21 I CA 1.707 63.061 61.300 0.089 0.000 1.334 21 I CB -0.284 37.857 38.000 0.235 0.000 1.040 21 I HN 0.101 nan 8.210 nan 0.000 0.405 22 D N 0.228 120.664 120.400 0.061 0.000 2.265 22 D HA -0.214 4.426 4.640 -0.000 0.000 0.208 22 D C 1.691 177.950 176.300 -0.068 0.000 0.977 22 D CA 1.198 55.202 54.000 0.006 0.000 0.871 22 D CB -0.331 40.427 40.800 -0.070 0.000 0.925 22 D HN 0.357 nan 8.370 nan 0.000 0.485 23 D N -0.436 119.918 120.400 -0.076 0.000 2.183 23 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 23 D C 1.825 178.111 176.300 -0.024 0.000 0.962 23 D CA 0.785 54.743 54.000 -0.069 0.000 0.849 23 D CB 0.245 41.023 40.800 -0.036 0.000 0.978 23 D HN 0.126 nan 8.370 nan 0.000 0.488 24 Q N -0.885 118.915 119.800 -0.001 0.000 2.297 24 Q HA 0.049 4.389 4.340 -0.000 0.000 0.203 24 Q C 1.879 177.885 176.000 0.009 0.000 0.931 24 Q CA 0.818 56.627 55.803 0.009 0.000 0.885 24 Q CB 1.058 29.809 28.738 0.021 0.000 0.991 24 Q HN 0.328 nan 8.270 nan 0.000 0.498 25 V N -4.886 115.037 119.914 0.015 0.000 3.562 25 V HA 0.531 4.651 4.120 -0.000 0.000 0.270 25 V C 0.557 176.655 176.094 0.007 0.000 1.418 25 V CA 0.546 62.854 62.300 0.015 0.000 1.033 25 V CB 0.561 32.399 31.823 0.026 0.000 0.820 25 V HN 0.284 nan 8.190 nan 0.000 0.441 26 G N 0.585 109.388 108.800 0.006 0.000 2.655 26 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.680 26 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.680 26 G C -0.277 174.622 174.900 -0.002 0.000 1.302 26 G CA -0.117 44.980 45.100 -0.006 0.000 0.872 26 G HN 0.371 nan 8.290 nan 0.000 0.540 27 I N -0.297 120.264 120.570 -0.015 0.000 2.270 27 I HA 0.150 4.320 4.170 -0.000 0.000 0.239 27 I C 2.510 178.603 176.117 -0.040 0.000 1.080 27 I CA 1.785 63.072 61.300 -0.023 0.000 1.383 27 I CB -0.487 37.497 38.000 -0.026 0.000 1.097 27 I HN 0.638 nan 8.210 nan 0.000 0.420 28 E N 0.343 120.522 120.200 -0.035 0.000 2.160 28 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 28 E C 2.202 178.775 176.600 -0.045 0.000 0.991 28 E CA 0.998 57.374 56.400 -0.040 0.000 0.810 28 E CB -0.081 29.601 29.700 -0.029 0.000 0.742 28 E HN 0.242 nan 8.360 nan 0.000 0.466 29 V N -0.051 119.842 119.914 -0.035 0.000 2.649 29 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 29 V C 2.336 178.404 176.094 -0.043 0.000 1.054 29 V CA 1.426 63.708 62.300 -0.031 0.000 1.073 29 V CB -0.317 31.498 31.823 -0.015 0.000 0.699 29 V HN 0.214 nan 8.190 nan 0.000 0.463 30 R N 0.725 121.196 120.500 -0.048 0.000 2.073 30 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 30 R C 2.172 178.363 176.300 -0.183 0.000 1.134 30 R CA 2.047 58.094 56.100 -0.089 0.000 0.952 30 R CB -0.284 29.983 30.300 -0.055 0.000 0.850 30 R HN 0.488 nan 8.270 nan 0.000 0.433 31 N N 0.961 119.563 118.700 -0.163 0.000 2.069 31 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 31 N C 1.633 177.059 175.510 -0.141 0.000 1.031 31 N CA 1.471 54.414 53.050 -0.177 0.000 0.852 31 N CB -0.496 37.913 38.487 -0.129 0.000 1.018 31 N HN 0.281 nan 8.380 nan 0.000 0.423 32 E N 1.076 121.217 120.200 -0.098 0.000 2.085 32 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 32 E C 1.885 178.435 176.600 -0.084 0.000 0.994 32 E CA 0.636 56.990 56.400 -0.076 0.000 0.801 32 E CB -0.551 29.118 29.700 -0.052 0.000 0.743 32 E HN 0.307 nan 8.360 nan 0.000 0.453 33 L N -0.198 120.972 121.223 -0.089 0.000 1.976 33 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 33 L C 2.134 178.936 176.870 -0.112 0.000 1.071 33 L CA 1.590 56.382 54.840 -0.081 0.000 0.746 33 L CB -0.981 41.041 42.059 -0.061 0.000 0.890 33 L HN 0.212 nan 8.230 nan 0.000 0.432 34 L N 0.034 121.149 121.223 -0.180 0.000 2.043 34 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 34 L C 2.837 179.609 176.870 -0.162 0.000 1.075 34 L CA 1.786 56.492 54.840 -0.223 0.000 0.752 34 L CB -1.109 40.718 42.059 -0.386 0.000 0.891 34 L HN 0.354 nan 8.230 nan 0.000 0.432 35 R N -0.965 119.450 120.500 -0.142 0.000 2.073 35 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 35 R C 2.094 178.329 176.300 -0.108 0.000 1.134 35 R CA 1.155 57.186 56.100 -0.116 0.000 0.952 35 R CB -0.206 30.040 30.300 -0.091 0.000 0.850 35 R HN 0.329 nan 8.270 nan 0.000 0.433 36 E N 0.220 120.365 120.200 -0.091 0.000 2.160 36 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 36 E C 2.026 178.571 176.600 -0.092 0.000 0.991 36 E CA 0.988 57.340 56.400 -0.079 0.000 0.810 36 E CB -0.060 29.605 29.700 -0.060 0.000 0.742 36 E HN 0.141 nan 8.360 nan 0.000 0.466 37 V N 0.181 120.036 119.914 -0.099 0.000 2.407 37 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 37 V C 2.322 178.329 176.094 -0.145 0.000 1.041 37 V CA 1.743 63.984 62.300 -0.098 0.000 1.040 37 V CB -0.709 31.072 31.823 -0.071 0.000 0.671 37 V HN 0.307 nan 8.190 nan 0.000 0.455 38 G N -0.289 108.409 108.800 -0.171 0.000 2.418 38 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 38 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 38 G C 1.714 176.438 174.900 -0.295 0.000 1.158 38 G CA 0.753 45.697 45.100 -0.260 0.000 0.771 38 G HN 0.365 nan 8.290 nan 0.000 0.545 39 R N 0.747 121.122 120.500 -0.208 0.000 2.120 39 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 39 R C 2.632 178.838 176.300 -0.156 0.000 1.123 39 R CA 1.631 57.625 56.100 -0.176 0.000 0.975 39 R CB -0.756 29.477 30.300 -0.112 0.000 0.866 39 R HN 0.325 nan 8.270 nan 0.000 0.446 40 G N 0.912 109.629 108.800 -0.139 0.000 2.404 40 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 40 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 40 G C 1.550 176.371 174.900 -0.132 0.000 1.174 40 G CA 0.668 45.702 45.100 -0.111 0.000 0.780 40 G HN 0.227 nan 8.290 nan 0.000 0.537 41 M N 0.856 120.341 119.600 -0.191 0.000 2.089 41 M HA -0.097 4.382 4.480 -0.000 0.000 0.257 41 M C 2.791 178.971 176.300 -0.200 0.000 1.071 41 M CA 1.645 56.807 55.300 -0.229 0.000 1.096 41 M CB -0.636 31.743 32.600 -0.369 0.000 1.330 41 M HN 0.296 nan 8.290 nan 0.000 0.403 42 G N -0.488 108.136 108.800 -0.294 0.000 2.499 42 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.221 42 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.221 42 G C 1.390 176.290 174.900 0.000 0.000 1.109 42 G CA 1.561 46.531 45.100 -0.216 0.000 0.749 42 G HN 0.600 nan 8.290 nan 0.000 0.568 43 T N -2.716 111.818 114.554 -0.033 0.000 3.129 43 T HA 0.255 4.605 4.350 -0.000 0.000 0.251 43 T C 2.033 176.736 174.700 0.006 0.000 1.117 43 T CA -0.005 62.095 62.100 0.000 0.000 1.034 43 T CB 0.185 69.043 68.868 -0.017 0.000 0.968 43 T HN 0.189 nan 8.240 nan 0.000 0.526 44 R N 0.909 121.411 120.500 0.003 0.000 2.191 44 R HA 0.426 4.766 4.340 -0.000 0.000 0.196 44 R C 0.984 177.301 176.300 0.030 0.000 0.991 44 R CA 0.397 56.497 56.100 0.000 0.000 1.075 44 R CB 0.246 30.527 30.300 -0.032 0.000 1.040 44 R HN 0.582 nan 8.270 nan 0.000 0.526 45 I N -0.598 120.024 120.570 0.087 0.000 2.608 45 I HA 0.575 4.745 4.170 -0.000 0.000 0.295 45 I C -0.519 175.751 176.117 0.255 0.000 1.049 45 I CA -1.058 60.316 61.300 0.124 0.000 1.063 45 I CB 2.307 40.380 38.000 0.122 0.000 1.248 45 I HN -0.206 nan 8.210 nan 0.000 0.424 46 M N 4.094 123.731 119.600 0.063 0.000 2.534 46 M HA 0.630 5.110 4.480 -0.000 0.000 0.280 46 M C -3.138 173.040 176.300 -0.203 0.000 1.217 46 M CA -1.366 53.915 55.300 -0.031 0.000 0.893 46 M CB 1.711 34.363 32.600 0.086 0.000 1.730 46 M HN 0.333 nan 8.290 nan 0.000 0.483 47 P HA 0.508 nan 4.420 nan 0.000 0.276 47 P C -2.696 174.529 177.300 -0.124 0.000 1.261 47 P CA -0.672 62.269 63.100 -0.264 0.000 0.800 47 P CB -0.470 31.042 31.700 -0.313 0.000 1.066 48 P HA 0.234 nan 4.420 nan 0.000 0.274 48 P C -2.405 174.882 177.300 -0.022 0.000 1.246 48 P CA -1.915 61.158 63.100 -0.045 0.000 0.795 48 P CB -1.227 30.451 31.700 -0.038 0.000 1.006 49 P HA 0.021 nan 4.420 nan 0.000 0.259 49 P C -0.278 177.043 177.300 0.036 0.000 1.211 49 P CA 0.222 63.338 63.100 0.027 0.000 0.810 49 P CB -0.359 31.357 31.700 0.027 0.000 0.815 50 C N 3.986 123.322 119.300 0.060 0.000 2.466 50 C HA 0.177 4.637 4.460 -0.000 0.000 0.379 50 C C 2.169 177.230 174.990 0.119 0.000 1.251 50 C CA -0.092 58.972 59.018 0.077 0.000 2.263 50 C CB 0.770 28.554 27.740 0.074 0.000 2.511 50 C HN 0.630 nan 8.230 nan 0.000 0.573 51 Q N 1.474 121.326 119.800 0.087 0.000 2.390 51 Q HA 0.125 4.465 4.340 -0.000 0.000 0.216 51 Q C 0.656 176.705 176.000 0.082 0.000 0.916 51 Q CA 0.651 56.495 55.803 0.070 0.000 0.911 51 Q CB 0.009 28.767 28.738 0.033 0.000 1.035 51 Q HN 0.793 nan 8.270 nan 0.000 0.541 52 T N -3.139 111.473 114.554 0.097 0.000 2.910 52 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 52 T C 0.921 175.719 174.700 0.163 0.000 1.050 52 T CA -0.567 61.598 62.100 0.108 0.000 1.011 52 T CB 1.595 70.501 68.868 0.063 0.000 1.195 52 T HN -0.084 nan 8.240 nan 0.000 0.540 53 V N 0.846 120.863 119.914 0.173 0.000 2.323 53 V HA -0.057 4.063 4.120 -0.000 0.000 0.244 53 V C 2.572 178.720 176.094 0.090 0.000 1.041 53 V CA 2.274 64.678 62.300 0.175 0.000 1.025 53 V CB -1.001 30.932 31.823 0.185 0.000 0.656 53 V HN 1.094 nan 8.190 nan 0.000 0.451 54 D N 0.512 120.952 120.400 0.067 0.000 2.160 54 D HA -0.271 4.369 4.640 -0.000 0.000 0.189 54 D C 2.156 178.475 176.300 0.032 0.000 1.003 54 D CA 2.036 56.061 54.000 0.041 0.000 0.846 54 D CB -0.138 40.683 40.800 0.034 0.000 0.949 54 D HN 0.386 nan 8.370 nan 0.000 0.446 55 K N -0.769 119.653 120.400 0.038 0.000 2.057 55 K HA -0.123 4.196 4.320 -0.000 0.000 0.207 55 K C 2.123 178.729 176.600 0.011 0.000 1.049 55 K CA 0.961 57.262 56.287 0.023 0.000 0.931 55 K CB -0.325 32.192 32.500 0.028 0.000 0.714 55 K HN 0.158 nan 8.250 nan 0.000 0.440 56 L N 1.800 123.040 121.223 0.029 0.000 2.042 56 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 56 L C 2.443 179.303 176.870 -0.017 0.000 1.076 56 L CA 1.735 56.573 54.840 -0.003 0.000 0.749 56 L CB -0.527 41.534 42.059 0.004 0.000 0.893 56 L HN 0.211 nan 8.230 nan 0.000 0.432 57 Q N -0.454 119.350 119.800 0.006 0.000 2.045 57 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 57 Q C 2.276 178.271 176.000 -0.009 0.000 0.991 57 Q CA 2.773 58.581 55.803 0.007 0.000 0.851 57 Q CB -0.307 28.438 28.738 0.012 0.000 0.911 57 Q HN 0.636 nan 8.270 nan 0.000 0.418 58 I N 0.871 121.433 120.570 -0.015 0.000 2.163 58 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 58 I C 2.308 178.391 176.117 -0.057 0.000 1.085 58 I CA 1.268 62.553 61.300 -0.026 0.000 1.347 58 I CB -0.257 37.732 38.000 -0.018 0.000 1.044 58 I HN 0.261 nan 8.210 nan 0.000 0.408 59 E N 0.185 120.337 120.200 -0.080 0.000 2.110 59 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 59 E C 2.196 178.655 176.600 -0.236 0.000 0.988 59 E CA 1.178 57.492 56.400 -0.143 0.000 0.804 59 E CB -0.292 29.319 29.700 -0.148 0.000 0.745 59 E HN 0.328 nan 8.360 nan 0.000 0.458 60 L N 1.815 122.912 121.223 -0.209 0.000 2.072 60 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 60 L C 1.897 178.684 176.870 -0.138 0.000 1.079 60 L CA 1.252 55.918 54.840 -0.291 0.000 0.752 60 L CB -0.986 41.050 42.059 -0.039 0.000 0.906 60 L HN 0.095 nan 8.230 nan 0.000 0.436 61 N N -0.149 118.530 118.700 -0.035 0.000 2.166 61 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 61 N C 1.822 177.321 175.510 -0.018 0.000 1.019 61 N CA 1.474 54.528 53.050 0.006 0.000 0.856 61 N CB -0.064 38.428 38.487 0.008 0.000 0.993 61 N HN 0.354 nan 8.380 nan 0.000 0.426 62 A N 1.398 124.181 122.820 -0.062 0.000 1.908 62 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 62 A C 2.159 179.699 177.584 -0.074 0.000 1.181 62 A CA 1.063 53.064 52.037 -0.061 0.000 0.627 62 A CB -0.508 18.445 19.000 -0.077 0.000 0.818 62 A HN 0.092 nan 8.150 nan 0.000 0.445 63 L N -0.819 120.305 121.223 -0.165 0.000 2.046 63 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 63 L C 2.331 179.217 176.870 0.027 0.000 1.077 63 L CA 1.228 55.971 54.840 -0.162 0.000 0.747 63 L CB -1.212 40.523 42.059 -0.540 0.000 0.896 63 L HN 0.239 nan 8.230 nan 0.000 0.432 64 L N -0.593 120.686 121.223 0.094 0.000 2.141 64 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 64 L C 2.623 179.597 176.870 0.173 0.000 1.094 64 L CA 1.786 56.764 54.840 0.229 0.000 0.763 64 L CB -1.738 40.486 42.059 0.275 0.000 0.908 64 L HN 0.242 nan 8.230 nan 0.000 0.437 65 A N -0.902 121.977 122.820 0.099 0.000 1.930 65 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 65 A C 2.237 179.874 177.584 0.087 0.000 1.175 65 A CA 1.261 53.351 52.037 0.088 0.000 0.627 65 A CB -0.693 18.337 19.000 0.050 0.000 0.815 65 A HN 0.324 nan 8.150 nan 0.000 0.443 66 L N 0.292 121.553 121.223 0.062 0.000 2.081 66 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 66 L C 1.910 178.824 176.870 0.073 0.000 1.080 66 L CA 2.328 57.197 54.840 0.049 0.000 0.754 66 L CB -0.336 41.736 42.059 0.022 0.000 0.893 66 L HN 0.647 nan 8.230 nan 0.000 0.433 67 I N -5.188 115.441 120.570 0.098 0.000 4.081 67 I HA 0.470 4.640 4.170 -0.000 0.000 0.333 67 I C 1.218 177.526 176.117 0.319 0.000 1.413 67 I CA 0.325 61.702 61.300 0.129 0.000 1.110 67 I CB -0.277 37.682 38.000 -0.069 0.000 1.082 67 I HN 0.209 nan 8.210 nan 0.000 0.402 68 G N 1.272 110.238 108.800 0.277 0.000 2.249 68 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 68 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 68 G C -0.105 175.035 174.900 0.401 0.000 1.036 68 G CA 0.450 45.718 45.100 0.280 0.000 0.824 68 G HN 0.642 nan 8.290 nan 0.000 0.504 69 W N 0.395 121.776 121.300 0.135 0.000 3.353 69 W HA 0.493 5.153 4.660 -0.000 0.000 0.304 69 W C 1.433 178.104 176.519 0.254 0.000 1.273 69 W CA 0.803 58.260 57.345 0.186 0.000 1.773 69 W CB 0.072 29.644 29.460 0.187 0.000 1.095 69 W HN 1.197 nan 8.180 nan 0.000 0.676 70 G N 0.026 108.999 108.800 0.287 0.000 2.342 70 G HA2 0.137 4.096 3.960 -0.000 0.000 0.220 70 G HA3 0.137 4.096 3.960 -0.000 0.000 0.220 70 G C -0.396 174.485 174.900 -0.033 0.000 1.243 70 G CA -0.449 44.704 45.100 0.088 0.000 1.083 70 G HN 0.211 nan 8.290 nan 0.000 0.500 71 T N -3.266 111.155 114.554 -0.222 0.000 2.883 71 T HA 0.857 5.207 4.350 -0.000 0.000 0.296 71 T C -1.045 173.503 174.700 -0.253 0.000 1.117 71 T CA -0.116 61.894 62.100 -0.150 0.000 1.006 71 T CB 2.011 70.839 68.868 -0.067 0.000 1.191 71 T HN 2.149 nan 8.240 nan 0.000 0.508 72 V N 1.391 121.258 119.914 -0.078 0.000 2.932 72 V HA 0.812 4.932 4.120 -0.000 0.000 0.307 72 V C -0.749 175.333 176.094 -0.019 0.000 1.147 72 V CA -0.185 62.099 62.300 -0.026 0.000 0.951 72 V CB 2.406 34.325 31.823 0.160 0.000 1.031 72 V HN 1.499 nan 8.190 nan 0.000 0.426 73 T N 4.149 118.676 114.554 -0.046 0.000 2.912 73 T HA 0.838 5.188 4.350 -0.000 0.000 0.288 73 T C -1.246 173.413 174.700 -0.069 0.000 1.030 73 T CA -0.737 61.338 62.100 -0.042 0.000 1.020 73 T CB 1.736 70.582 68.868 -0.037 0.000 1.056 73 T HN 0.461 nan 8.240 nan 0.000 0.480 74 L N 1.504 122.700 121.223 -0.045 0.000 2.381 74 L HA 0.601 4.941 4.340 -0.000 0.000 0.274 74 L C -0.223 176.637 176.870 -0.018 0.000 0.988 74 L CA -0.455 54.354 54.840 -0.051 0.000 0.824 74 L CB 1.720 43.763 42.059 -0.026 0.000 1.263 74 L HN 0.904 nan 8.230 nan 0.000 0.410 75 E N 2.915 123.101 120.200 -0.024 0.000 2.241 75 E HA 0.375 4.725 4.350 -0.000 0.000 0.263 75 E C -1.629 174.994 176.600 0.038 0.000 0.882 75 E CA -0.877 55.529 56.400 0.009 0.000 0.769 75 E CB 2.045 31.743 29.700 -0.002 0.000 1.185 75 E HN 0.406 nan 8.360 nan 0.000 0.415 76 L N 5.308 126.573 121.223 0.070 0.000 2.290 76 L HA 0.323 4.663 4.340 -0.000 0.000 0.284 76 L C -1.428 175.482 176.870 0.067 0.000 1.078 76 L CA -0.372 54.524 54.840 0.094 0.000 0.815 76 L CB 0.776 42.912 42.059 0.129 0.000 1.162 76 L HN 0.486 nan 8.230 nan 0.000 0.435 77 L N 4.103 125.364 121.223 0.063 0.000 2.307 77 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 77 L C 1.408 178.303 176.870 0.043 0.000 1.023 77 L CA 0.313 55.183 54.840 0.051 0.000 0.810 77 L CB 1.194 43.287 42.059 0.057 0.000 1.231 77 L HN 0.787 nan 8.230 nan 0.000 0.423 78 S N 1.842 117.563 115.700 0.034 0.000 2.365 78 S HA -0.209 4.261 4.470 -0.000 0.000 0.221 78 S C 1.506 176.120 174.600 0.023 0.000 1.037 78 S CA 1.649 59.865 58.200 0.027 0.000 1.060 78 S CB 0.026 63.238 63.200 0.021 0.000 0.974 78 S HN 0.731 nan 8.310 nan 0.000 0.427 79 E N 1.167 121.377 120.200 0.016 0.000 2.097 79 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 79 E C 1.150 177.753 176.600 0.005 0.000 1.000 79 E CA 1.609 58.013 56.400 0.007 0.000 0.804 79 E CB -0.101 29.598 29.700 -0.000 0.000 0.740 79 E HN 0.598 nan 8.360 nan 0.000 0.454 80 D N -1.727 118.675 120.400 0.004 0.000 2.469 80 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 80 D C 0.111 176.421 176.300 0.017 0.000 1.135 80 D CA -0.012 53.987 54.000 -0.002 0.000 0.834 80 D CB 0.356 41.137 40.800 -0.032 0.000 1.009 80 D HN -0.043 nan 8.370 nan 0.000 0.507 81 Q N 0.561 120.382 119.800 0.035 0.000 2.480 81 Q HA -0.173 4.167 4.340 -0.000 0.000 0.265 81 Q C -0.927 175.089 176.000 0.026 0.000 1.072 81 Q CA 0.354 56.198 55.803 0.069 0.000 1.018 81 Q CB -2.034 26.773 28.738 0.116 0.000 1.433 81 Q HN 0.173 nan 8.270 nan 0.000 0.513 82 S N -0.210 115.479 115.700 -0.019 0.000 2.554 82 S HA 0.591 5.061 4.470 -0.000 0.000 0.278 82 S C -0.234 174.352 174.600 -0.023 0.000 1.242 82 S CA -0.728 57.422 58.200 -0.084 0.000 1.051 82 S CB 1.399 64.588 63.200 -0.018 0.000 0.986 82 S HN 0.377 nan 8.310 nan 0.000 0.502 83 L N 3.228 124.392 121.223 -0.098 0.000 2.275 83 L HA 0.513 4.853 4.340 -0.000 0.000 0.288 83 L C 0.043 176.880 176.870 -0.054 0.000 1.046 83 L CA -0.188 54.633 54.840 -0.032 0.000 0.805 83 L CB 0.779 42.818 42.059 -0.035 0.000 1.193 83 L HN 0.615 nan 8.230 nan 0.000 0.426 84 R N 5.795 126.243 120.500 -0.087 0.000 2.343 84 R HA 0.597 4.936 4.340 -0.000 0.000 0.320 84 R C -1.373 174.761 176.300 -0.276 0.000 0.956 84 R CA -0.536 55.400 56.100 -0.274 0.000 0.836 84 R CB 0.802 30.979 30.300 -0.205 0.000 1.151 84 R HN 0.723 nan 8.270 nan 0.000 0.450 85 I N 5.135 125.478 120.570 -0.379 0.000 2.362 85 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 85 I C -0.667 175.281 176.117 -0.283 0.000 0.994 85 I CA -1.037 60.056 61.300 -0.345 0.000 1.158 85 I CB 1.992 39.709 38.000 -0.472 0.000 1.315 85 I HN 0.269 nan 8.210 nan 0.000 0.451 86 V N 5.598 125.401 119.914 -0.184 0.000 2.349 86 V HA 0.231 4.350 4.120 -0.000 0.000 0.284 86 V C -0.516 175.568 176.094 -0.017 0.000 1.014 86 V CA -0.608 61.635 62.300 -0.095 0.000 0.826 86 V CB 1.136 32.911 31.823 -0.079 0.000 1.009 86 V HN 0.650 nan 8.190 nan 0.000 0.431 87 H N 3.804 122.846 119.070 -0.047 0.000 2.556 87 H HA 0.485 5.041 4.556 -0.000 0.000 0.310 87 H C 0.000 175.360 175.328 0.053 0.000 1.057 87 H CA -0.329 55.750 56.048 0.052 0.000 1.264 87 H CB 0.923 30.776 29.762 0.150 0.000 1.404 87 H HN 0.684 nan 8.280 nan 0.000 0.462 88 E N 3.620 123.753 120.200 -0.112 0.000 2.283 88 E HA 0.095 4.445 4.350 -0.000 0.000 0.267 88 E C -0.103 176.513 176.600 0.028 0.000 1.045 88 E CA -0.880 55.514 56.400 -0.009 0.000 0.884 88 E CB 0.756 30.434 29.700 -0.035 0.000 1.106 88 E HN 0.779 nan 8.360 nan 0.000 0.408 89 N N 1.118 119.868 118.700 0.082 0.000 2.688 89 N HA -0.224 4.516 4.740 -0.000 0.000 0.258 89 N C -0.463 175.142 175.510 0.159 0.000 1.016 89 N CA 0.233 53.334 53.050 0.086 0.000 0.747 89 N CB -1.268 37.246 38.487 0.044 0.000 0.895 89 N HN 0.353 nan 8.380 nan 0.000 0.543 90 L N 1.135 122.472 121.223 0.190 0.000 2.559 90 L HA 0.142 4.482 4.340 -0.000 0.000 0.274 90 L C -1.663 175.126 176.870 -0.135 0.000 1.205 90 L CA -0.401 54.444 54.840 0.008 0.000 0.907 90 L CB 0.112 42.132 42.059 -0.065 0.000 1.153 90 L HN 0.046 nan 8.230 nan 0.000 0.490 91 P HA -0.073 nan 4.420 nan 0.000 0.260 91 P C -1.255 175.929 177.300 -0.194 0.000 1.172 91 P CA 0.313 63.221 63.100 -0.320 0.000 0.760 91 P CB 0.269 31.596 31.700 -0.621 0.000 0.773 92 Q N 3.071 122.818 119.800 -0.088 0.000 2.286 92 Q HA 0.354 4.694 4.340 -0.000 0.000 0.257 92 Q C -0.407 175.583 176.000 -0.017 0.000 0.941 92 Q CA -0.616 55.167 55.803 -0.034 0.000 0.912 92 Q CB 0.644 29.376 28.738 -0.009 0.000 1.192 92 Q HN 0.346 nan 8.270 nan 0.000 0.410 93 V N 1.830 121.750 119.914 0.010 0.000 2.320 93 V HA 0.726 4.846 4.120 -0.000 0.000 0.257 93 V C 0.238 176.324 176.094 -0.014 0.000 0.996 93 V CA 0.199 62.499 62.300 0.001 0.000 0.928 93 V CB -0.187 31.638 31.823 0.004 0.000 1.169 93 V HN 1.044 nan 8.190 nan 0.000 0.475 94 G N 3.466 112.267 108.800 0.002 0.000 2.693 94 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.226 94 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.226 94 G C 0.565 175.506 174.900 0.069 0.000 1.354 94 G CA 0.331 45.444 45.100 0.023 0.000 0.873 94 G HN 1.975 nan 8.290 nan 0.000 0.562 95 S N -0.338 115.446 115.700 0.140 0.000 2.556 95 S HA 0.639 5.109 4.470 -0.000 0.000 0.216 95 S C 1.214 175.882 174.600 0.113 0.000 0.970 95 S CA 1.297 59.584 58.200 0.145 0.000 0.912 95 S CB 0.197 63.511 63.200 0.190 0.000 0.790 95 S HN 2.247 nan 8.310 nan 0.000 0.504 96 A N 0.955 123.831 122.820 0.092 0.000 2.386 96 A HA 0.688 5.008 4.320 -0.000 0.000 0.248 96 A C 1.040 178.725 177.584 0.167 0.000 1.082 96 A CA 0.268 52.326 52.037 0.035 0.000 0.789 96 A CB -0.613 18.323 19.000 -0.107 0.000 1.025 96 A HN 1.727 nan 8.150 nan 0.000 0.490 97 G N 0.423 109.332 108.800 0.182 0.000 2.541 97 G HA2 0.275 4.235 3.960 -0.000 0.000 0.686 97 G HA3 0.275 4.235 3.960 -0.000 0.000 0.686 97 G C -1.173 173.762 174.900 0.060 0.000 1.286 97 G CA -0.458 44.737 45.100 0.158 0.000 0.894 97 G HN 0.928 nan 8.290 nan 0.000 0.575 98 E N 1.548 121.765 120.200 0.029 0.000 2.186 98 E HA 0.547 4.897 4.350 -0.000 0.000 0.255 98 E C -1.768 174.837 176.600 0.007 0.000 0.881 98 E CA -1.311 55.095 56.400 0.010 0.000 0.752 98 E CB 2.049 31.747 29.700 -0.004 0.000 1.176 98 E HN 0.549 nan 8.360 nan 0.000 0.421 99 P HA 0.136 nan 4.420 nan 0.000 0.277 99 P C -0.537 176.781 177.300 0.029 0.000 1.276 99 P CA -0.668 62.443 63.100 0.017 0.000 0.788 99 P CB 0.599 32.309 31.700 0.016 0.000 1.114 100 S N -0.886 114.833 115.700 0.031 0.000 2.525 100 S HA 0.392 4.862 4.470 -0.000 0.000 0.285 100 S C 1.254 175.885 174.600 0.051 0.000 1.283 100 S CA 0.625 58.852 58.200 0.046 0.000 1.072 100 S CB -0.426 62.799 63.200 0.043 0.000 0.867 100 S HN 0.980 nan 8.310 nan 0.000 0.492 101 G N 2.111 110.952 108.800 0.069 0.000 2.183 101 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.168 101 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.168 101 G C 0.357 175.293 174.900 0.060 0.000 1.008 101 G CA 0.043 45.178 45.100 0.059 0.000 0.677 101 G HN 0.664 nan 8.290 nan 0.000 0.498 102 T N -0.868 113.736 114.554 0.084 0.000 3.144 102 T HA 0.160 4.510 4.350 -0.000 0.000 0.290 102 T C 1.278 176.024 174.700 0.075 0.000 0.966 102 T CA 0.461 62.591 62.100 0.050 0.000 0.907 102 T CB -0.095 68.791 68.868 0.029 0.000 1.152 102 T HN 0.402 nan 8.240 nan 0.000 0.532 103 W N 1.494 122.767 121.300 -0.045 0.000 2.292 103 W HA -0.196 4.464 4.660 -0.000 0.000 0.304 103 W C 1.141 177.633 176.519 -0.046 0.000 1.228 103 W CA 1.147 58.467 57.345 -0.042 0.000 1.241 103 W CB -0.177 29.264 29.460 -0.031 0.000 1.142 103 W HN 0.202 nan 8.180 nan 0.000 0.520 104 L N 0.544 121.803 121.223 0.060 0.000 2.395 104 L HA 0.083 4.423 4.340 -0.000 0.000 0.218 104 L C 2.585 179.381 176.870 -0.123 0.000 1.130 104 L CA 1.416 56.216 54.840 -0.067 0.000 0.826 104 L CB -1.817 40.185 42.059 -0.095 0.000 0.941 104 L HN 0.100 nan 8.230 nan 0.000 0.451 105 A N 1.124 123.878 122.820 -0.111 0.000 1.909 105 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 105 A C -0.129 177.395 177.584 -0.100 0.000 1.223 105 A CA 2.411 54.390 52.037 -0.097 0.000 0.658 105 A CB -2.057 16.901 19.000 -0.071 0.000 0.831 105 A HN 0.366 nan 8.150 nan 0.000 0.462 106 P HA -0.020 nan 4.420 nan 0.000 0.226 106 P C 1.460 178.687 177.300 -0.122 0.000 1.153 106 P CA 0.828 63.850 63.100 -0.130 0.000 0.777 106 P CB -0.211 31.384 31.700 -0.174 0.000 0.794 107 V N -0.404 119.441 119.914 -0.114 0.000 2.392 107 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 107 V C 2.325 178.350 176.094 -0.115 0.000 1.059 107 V CA 1.591 63.844 62.300 -0.079 0.000 1.051 107 V CB -1.102 30.773 31.823 0.086 0.000 0.658 107 V HN 0.049 nan 8.190 nan 0.000 0.455 108 L N -0.256 120.923 121.223 -0.073 0.000 2.093 108 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 108 L C 2.412 179.264 176.870 -0.030 0.000 1.085 108 L CA 1.599 56.380 54.840 -0.099 0.000 0.755 108 L CB -1.018 41.031 42.059 -0.016 0.000 0.904 108 L HN 0.422 nan 8.230 nan 0.000 0.435 109 E N -0.846 119.342 120.200 -0.020 0.000 2.031 109 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 109 E C 2.165 178.737 176.600 -0.048 0.000 0.994 109 E CA 1.140 57.541 56.400 0.000 0.000 0.800 109 E CB -0.492 29.194 29.700 -0.024 0.000 0.752 109 E HN 0.553 nan 8.360 nan 0.000 0.447 110 G N 1.793 110.529 108.800 -0.108 0.000 2.459 110 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 110 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 110 G C 1.543 176.306 174.900 -0.228 0.000 1.183 110 G CA 0.785 45.799 45.100 -0.142 0.000 0.776 110 G HN 0.105 nan 8.290 nan 0.000 0.552 111 L N -0.192 120.806 121.223 -0.374 0.000 1.955 111 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 111 L C 2.702 179.177 176.870 -0.658 0.000 1.072 111 L CA 1.660 56.058 54.840 -0.737 0.000 0.755 111 L CB -1.125 40.312 42.059 -1.036 0.000 0.888 111 L HN 0.331 nan 8.230 nan 0.000 0.432 112 Y N 0.076 120.214 120.300 -0.270 0.000 2.274 112 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 112 Y C 2.494 178.385 175.900 -0.014 0.000 1.145 112 Y CA 1.195 59.272 58.100 -0.039 0.000 1.203 112 Y CB -1.362 37.111 38.460 0.021 0.000 0.984 112 Y HN 0.294 nan 8.280 nan 0.000 0.533 113 G N -0.095 108.745 108.800 0.067 0.000 2.476 113 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.218 113 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.218 113 G C 1.768 176.693 174.900 0.043 0.000 1.164 113 G CA 1.545 46.673 45.100 0.048 0.000 0.768 113 G HN 0.321 nan 8.290 nan 0.000 0.560 114 R N -1.172 119.315 120.500 -0.021 0.000 2.090 114 R HA 0.060 4.400 4.340 -0.000 0.000 0.219 114 R C 2.208 178.584 176.300 0.126 0.000 1.100 114 R CA 0.809 56.912 56.100 0.005 0.000 0.991 114 R CB -0.710 29.540 30.300 -0.083 0.000 0.893 114 R HN 0.370 nan 8.270 nan 0.000 0.443 115 W N 0.118 121.398 121.300 -0.034 0.000 2.342 115 W HA -0.060 4.600 4.660 -0.000 0.000 0.297 115 W C 1.887 178.386 176.519 -0.033 0.000 1.213 115 W CA 0.835 58.159 57.345 -0.036 0.000 1.251 115 W CB -0.613 28.820 29.460 -0.044 0.000 1.136 115 W HN 0.016 nan 8.180 nan 0.000 0.526 116 V N -0.110 119.923 119.914 0.198 0.000 2.825 116 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 116 V C 2.363 178.444 176.094 -0.022 0.000 1.068 116 V CA 2.159 64.461 62.300 0.003 0.000 1.088 116 V CB -0.836 30.971 31.823 -0.027 0.000 0.733 116 V HN 0.209 nan 8.190 nan 0.000 0.468 117 T N -1.277 113.315 114.554 0.063 0.000 2.904 117 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 117 T C 1.880 176.624 174.700 0.073 0.000 1.059 117 T CA 1.293 63.437 62.100 0.073 0.000 1.137 117 T CB -0.545 68.368 68.868 0.074 0.000 0.879 117 T HN 0.553 nan 8.240 nan 0.000 0.467 118 S N 0.187 115.931 115.700 0.074 0.000 2.584 118 S HA 0.005 4.475 4.470 -0.000 0.000 0.240 118 S C 0.854 175.499 174.600 0.074 0.000 0.975 118 S CA 0.023 58.264 58.200 0.069 0.000 0.949 118 S CB -0.572 62.674 63.200 0.077 0.000 0.761 118 S HN 0.421 nan 8.310 nan 0.000 0.536 119 Q N 1.390 121.247 119.800 0.094 0.000 2.256 119 Q HA 0.698 5.038 4.340 -0.000 0.000 0.232 119 Q C -0.159 175.964 176.000 0.205 0.000 0.965 119 Q CA -0.100 55.794 55.803 0.151 0.000 0.908 119 Q CB 1.037 29.854 28.738 0.133 0.000 1.209 119 Q HN 0.429 nan 8.270 nan 0.000 0.489 120 A N 1.100 124.055 122.820 0.226 0.000 2.522 120 A HA 0.495 4.815 4.320 -0.000 0.000 0.256 120 A C 0.711 178.343 177.584 0.080 0.000 1.086 120 A CA 0.998 53.119 52.037 0.140 0.000 0.763 120 A CB -1.165 17.895 19.000 0.101 0.000 1.024 120 A HN 0.972 nan 8.150 nan 0.000 0.502 121 G N 1.259 110.055 108.800 -0.007 0.000 2.466 121 G HA2 0.243 4.203 3.960 -0.000 0.000 0.218 121 G HA3 0.243 4.203 3.960 -0.000 0.000 0.218 121 G C 0.947 175.778 174.900 -0.115 0.000 1.237 121 G CA 0.352 45.388 45.100 -0.108 0.000 0.954 121 G HN 1.991 nan 8.290 nan 0.000 0.580 122 A N -0.853 121.842 122.820 -0.209 0.000 2.209 122 A HA 0.439 4.759 4.320 -0.000 0.000 0.212 122 A C 2.031 179.406 177.584 -0.349 0.000 1.158 122 A CA 1.901 53.803 52.037 -0.225 0.000 0.742 122 A CB -0.508 18.367 19.000 -0.208 0.000 0.790 122 A HN 0.951 nan 8.150 nan 0.000 0.472 123 F N 0.874 120.606 119.950 -0.364 0.000 2.063 123 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 123 F C 2.601 178.181 175.800 -0.366 0.000 1.105 123 F CA 1.061 58.806 58.000 -0.425 0.000 1.215 123 F CB -1.370 37.566 39.000 -0.107 0.000 0.972 123 F HN 0.317 nan 8.300 nan 0.000 0.483 124 G N -0.294 108.524 108.800 0.031 0.000 2.805 124 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.227 124 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.227 124 G C 1.363 176.255 174.900 -0.013 0.000 1.143 124 G CA 1.583 46.688 45.100 0.009 0.000 0.759 124 G HN 0.526 nan 8.290 nan 0.000 0.634 125 D N -1.364 118.988 120.400 -0.081 0.000 2.339 125 D HA 0.014 4.654 4.640 -0.000 0.000 0.217 125 D C 0.029 176.391 176.300 0.104 0.000 1.050 125 D CA -0.522 53.475 54.000 -0.006 0.000 0.856 125 D CB -0.069 40.724 40.800 -0.013 0.000 0.922 125 D HN 0.249 nan 8.370 nan 0.000 0.518 126 Y N 0.442 120.800 120.300 0.098 0.000 2.335 126 Y HA 0.258 4.808 4.550 -0.000 0.000 0.348 126 Y C 1.062 177.001 175.900 0.065 0.000 1.280 126 Y CA -0.708 57.446 58.100 0.090 0.000 1.504 126 Y CB 0.522 39.053 38.460 0.118 0.000 1.366 126 Y HN -0.249 nan 8.280 nan 0.000 0.621 127 V N 0.225 120.275 119.914 0.227 0.000 3.141 127 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 127 V C -1.066 175.080 176.094 0.086 0.000 1.157 127 V CA -1.219 61.155 62.300 0.123 0.000 1.041 127 V CB 2.368 34.242 31.823 0.085 0.000 1.071 127 V HN 0.420 nan 8.190 nan 0.000 0.441 128 V N -0.309 119.643 119.914 0.063 0.000 2.326 128 V HA 0.615 4.735 4.120 -0.000 0.000 0.281 128 V C -0.116 176.003 176.094 0.043 0.000 1.015 128 V CA -0.370 61.961 62.300 0.051 0.000 0.823 128 V CB 0.597 32.448 31.823 0.048 0.000 1.009 128 V HN 0.900 nan 8.190 nan 0.000 0.436 129 T N 3.552 118.142 114.554 0.060 0.000 2.867 129 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 129 T C -0.031 174.716 174.700 0.079 0.000 1.000 129 T CA -0.679 61.458 62.100 0.061 0.000 1.042 129 T CB 1.760 70.665 68.868 0.062 0.000 0.973 129 T HN 0.906 nan 8.240 nan 0.000 0.465 130 R N 1.644 122.174 120.500 0.050 0.000 2.297 130 R HA 0.376 4.716 4.340 -0.000 0.000 0.308 130 R C -0.683 175.664 176.300 0.077 0.000 1.029 130 R CA -0.542 55.584 56.100 0.043 0.000 0.929 130 R CB 0.455 30.760 30.300 0.008 0.000 1.046 130 R HN 0.595 nan 8.270 nan 0.000 0.461 131 D N 2.322 122.791 120.400 0.115 0.000 2.414 131 D HA 0.098 4.738 4.640 -0.000 0.000 0.242 131 D C -0.168 176.171 176.300 0.065 0.000 1.129 131 D CA 0.157 54.240 54.000 0.138 0.000 0.885 131 D CB 1.343 42.271 40.800 0.214 0.000 1.198 131 D HN 0.320 nan 8.370 nan 0.000 0.437 132 V N 2.063 122.009 119.914 0.052 0.000 3.509 132 V HA 0.046 4.166 4.120 -0.000 0.000 0.286 132 V C 0.125 176.234 176.094 0.024 0.000 1.618 132 V CA 0.023 62.340 62.300 0.029 0.000 1.088 132 V CB 0.428 32.260 31.823 0.016 0.000 0.909 132 V HN 0.492 nan 8.190 nan 0.000 0.429 133 D N 1.418 121.835 120.400 0.030 0.000 2.306 133 D HA 0.372 5.012 4.640 -0.000 0.000 0.239 133 D C 1.246 177.562 176.300 0.026 0.000 1.105 133 D CA 1.179 55.191 54.000 0.021 0.000 0.950 133 D CB -0.046 40.764 40.800 0.016 0.000 1.036 133 D HN 0.450 nan 8.370 nan 0.000 0.428 139 A N -0.213 122.615 122.820 0.012 0.000 1.984 139 A HA 0.427 4.747 4.320 -0.000 0.000 0.214 139 A C 0.755 178.346 177.584 0.012 0.000 1.173 139 A CA 1.366 53.410 52.037 0.012 0.000 0.673 139 A CB 0.180 19.189 19.000 0.014 0.000 0.830 139 A HN 0.974 nan 8.150 nan 0.000 0.453 140 V N -1.717 118.205 119.914 0.013 0.000 2.656 140 V HA 0.671 4.791 4.120 -0.000 0.000 0.307 140 V C -3.177 172.926 176.094 0.016 0.000 1.051 140 V CA -2.501 59.807 62.300 0.014 0.000 0.893 140 V CB 1.202 33.033 31.823 0.014 0.000 0.999 140 V HN 0.155 nan 8.190 nan 0.000 0.426 141 P HA 0.251 nan 4.420 nan 0.000 0.269 141 P C 0.570 177.883 177.300 0.021 0.000 1.211 141 P CA -0.197 62.914 63.100 0.018 0.000 0.781 141 P CB 0.477 32.188 31.700 0.019 0.000 0.877 142 R N 1.435 121.947 120.500 0.020 0.000 2.103 142 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 142 R C 1.476 177.790 176.300 0.024 0.000 1.142 142 R CA 1.878 57.990 56.100 0.021 0.000 0.960 142 R CB -0.481 29.831 30.300 0.020 0.000 0.858 142 R HN 0.452 nan 8.270 nan 0.000 0.439 143 Q N -0.473 119.344 119.800 0.028 0.000 2.246 143 Q HA 0.149 4.489 4.340 -0.000 0.000 0.202 143 Q C -0.333 175.708 176.000 0.067 0.000 0.883 143 Q CA 0.278 56.103 55.803 0.037 0.000 0.952 143 Q CB 0.787 29.543 28.738 0.030 0.000 1.078 143 Q HN 0.117 nan 8.270 nan 0.000 0.493 144 T N 2.235 116.824 114.554 0.057 0.000 2.767 144 T HA 0.392 4.742 4.350 -0.000 0.000 0.288 144 T C 0.023 174.759 174.700 0.060 0.000 0.963 144 T CA -0.253 61.891 62.100 0.073 0.000 1.019 144 T CB 0.752 69.645 68.868 0.043 0.000 0.923 144 T HN -0.039 nan 8.240 nan 0.000 0.468 145 I N 4.519 125.140 120.570 0.084 0.000 2.404 145 I HA 0.474 4.644 4.170 -0.000 0.000 0.293 145 I C 0.011 176.137 176.117 0.014 0.000 0.992 145 I CA -1.040 60.283 61.300 0.039 0.000 1.149 145 I CB 1.456 39.466 38.000 0.017 0.000 1.315 145 I HN 0.571 nan 8.210 nan 0.000 0.446 146 I N 6.685 127.237 120.570 -0.031 0.000 2.378 146 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 146 I C -0.251 175.774 176.117 -0.153 0.000 0.992 146 I CA -0.283 60.952 61.300 -0.110 0.000 1.154 146 I CB 1.500 39.447 38.000 -0.087 0.000 1.315 146 I HN 0.425 nan 8.210 nan 0.000 0.448 147 M N 5.446 124.881 119.600 -0.274 0.000 2.619 147 M HA 0.507 4.987 4.480 -0.000 0.000 0.297 147 M C -1.569 174.471 176.300 -0.434 0.000 1.229 147 M CA -0.593 54.572 55.300 -0.225 0.000 0.860 147 M CB 2.662 35.193 32.600 -0.116 0.000 1.741 147 M HN 0.243 nan 8.290 nan 0.000 0.462 148 Y N 0.918 121.180 120.300 -0.063 0.000 2.409 148 Y HA 0.667 5.217 4.550 -0.000 0.000 0.343 148 Y C -0.656 175.186 175.900 -0.095 0.000 0.973 148 Y CA -0.597 57.453 58.100 -0.083 0.000 1.064 148 Y CB 2.082 40.498 38.460 -0.073 0.000 1.207 148 Y HN 0.564 nan 8.280 nan 0.000 0.452 149 M N 4.192 123.788 119.600 -0.007 0.000 2.078 149 M HA 0.362 4.842 4.480 -0.000 0.000 0.320 149 M C 0.188 176.268 176.300 -0.367 0.000 0.969 149 M CA -0.129 55.103 55.300 -0.114 0.000 0.929 149 M CB 0.721 33.263 32.600 -0.096 0.000 1.504 149 M HN 0.828 nan 8.290 nan 0.000 0.419 150 R N 2.580 122.921 120.500 -0.264 0.000 2.556 150 R HA 0.526 4.866 4.340 -0.000 0.000 0.276 150 R C -0.756 175.491 176.300 -0.089 0.000 0.931 150 R CA -0.314 55.633 56.100 -0.256 0.000 1.061 150 R CB 0.827 31.067 30.300 -0.100 0.000 1.432 150 R HN 0.466 nan 8.270 nan 0.000 0.547 151 V N 0.000 119.999 119.914 0.141 0.000 2.409 151 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 151 V CA 0.000 62.456 62.300 0.260 0.000 1.235 151 V CB 0.000 31.893 31.823 0.116 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556