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 3cae_1_B DATA FIRST_RESID 17 DATA SEQUENCE MGLEDKVSKQ LESKGIKFEY EEWKVPYSNN QQNYSSHTYT PDFLLPNGIF DATA SEQUENCE VETKGLWESD DRKKHLLIRE QHPELDIRIV FSSSRTKLYK GSPTSYGEFC DATA SEQUENCE EKHGIKFADK LIPAEWIKEP KKEVPFDRLK RK 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.321 176.300 0.034 0.000 1.140 17 M CA 0.000 55.330 55.300 0.049 0.000 0.988 17 M CB 0.000 32.629 32.600 0.049 0.000 1.302 18 G N 1.767 110.581 108.800 0.022 0.000 2.701 18 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.215 18 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.215 18 G C 0.951 175.858 174.900 0.012 0.000 1.297 18 G CA 1.339 46.448 45.100 0.014 0.000 0.807 18 G HN 0.601 nan 8.290 nan 0.000 0.608 19 L N 0.911 122.140 121.223 0.009 0.000 2.081 19 L HA -0.061 4.278 4.340 -0.001 0.000 0.212 19 L C 2.585 179.459 176.870 0.006 0.000 1.080 19 L CA 2.736 57.578 54.840 0.004 0.000 0.754 19 L CB -0.763 41.297 42.059 0.001 0.000 0.893 19 L HN 0.559 nan 8.230 nan 0.000 0.433 20 E N -0.815 119.396 120.200 0.020 0.000 2.023 20 E HA -0.276 4.073 4.350 -0.001 0.000 0.196 20 E C 1.937 178.553 176.600 0.026 0.000 1.003 20 E CA 1.510 57.932 56.400 0.037 0.000 0.809 20 E CB -0.219 29.530 29.700 0.082 0.000 0.755 20 E HN 0.573 nan 8.360 nan 0.000 0.449 21 D N 0.399 120.815 120.400 0.025 0.000 2.177 21 D HA -0.233 4.406 4.640 -0.001 0.000 0.189 21 D C 1.902 178.198 176.300 -0.007 0.000 1.002 21 D CA 1.621 55.622 54.000 0.003 0.000 0.845 21 D CB -0.050 40.753 40.800 0.005 0.000 0.960 21 D HN 0.154 nan 8.370 nan 0.000 0.447 22 K N 0.146 120.545 120.400 -0.002 0.000 2.077 22 K HA -0.180 4.139 4.320 -0.001 0.000 0.213 22 K C 2.255 178.848 176.600 -0.011 0.000 1.051 22 K CA 1.112 57.397 56.287 -0.004 0.000 0.929 22 K CB -0.327 32.172 32.500 -0.002 0.000 0.715 22 K HN 0.089 nan 8.250 nan 0.000 0.451 23 V N 1.663 121.563 119.914 -0.022 0.000 2.261 23 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 23 V C 2.569 178.620 176.094 -0.072 0.000 1.047 23 V CA 2.277 64.549 62.300 -0.046 0.000 1.015 23 V CB -0.607 31.180 31.823 -0.060 0.000 0.642 23 V HN 0.474 nan 8.190 nan 0.000 0.446 24 S N 0.024 115.669 115.700 -0.091 0.000 2.382 24 S HA -0.266 4.203 4.470 -0.001 0.000 0.228 24 S C 1.926 176.563 174.600 0.063 0.000 1.027 24 S CA 1.586 59.727 58.200 -0.098 0.000 0.991 24 S CB -0.463 62.680 63.200 -0.095 0.000 0.823 24 S HN 0.614 nan 8.310 nan 0.000 0.469 25 K N 1.225 121.641 120.400 0.028 0.000 2.057 25 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 25 K C 2.629 179.258 176.600 0.048 0.000 1.050 25 K CA 1.399 57.710 56.287 0.040 0.000 0.935 25 K CB -0.301 32.209 32.500 0.015 0.000 0.715 25 K HN 0.616 nan 8.250 nan 0.000 0.439 26 Q N 1.439 121.256 119.800 0.028 0.000 2.045 26 Q HA -0.220 4.119 4.340 -0.001 0.000 0.206 26 Q C 2.100 178.134 176.000 0.057 0.000 0.991 26 Q CA 1.595 57.415 55.803 0.028 0.000 0.851 26 Q CB -0.221 28.523 28.738 0.010 0.000 0.911 26 Q HN 0.304 nan 8.270 nan 0.000 0.418 27 L N 0.404 121.675 121.223 0.080 0.000 2.042 27 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 27 L C 2.462 179.451 176.870 0.198 0.000 1.076 27 L CA 1.840 56.780 54.840 0.166 0.000 0.749 27 L CB -0.422 41.776 42.059 0.233 0.000 0.893 27 L HN 0.319 nan 8.230 nan 0.000 0.432 28 E N -0.273 120.045 120.200 0.198 0.000 2.106 28 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 28 E C 2.313 178.947 176.600 0.057 0.000 0.984 28 E CA 1.427 57.892 56.400 0.108 0.000 0.806 28 E CB -0.116 29.634 29.700 0.083 0.000 0.750 28 E HN 0.517 nan 8.360 nan 0.000 0.458 29 S N 1.239 116.970 115.700 0.052 0.000 2.383 29 S HA -0.197 4.273 4.470 -0.001 0.000 0.229 29 S C 1.720 176.338 174.600 0.031 0.000 1.030 29 S CA 1.199 59.418 58.200 0.032 0.000 1.002 29 S CB -0.148 63.068 63.200 0.027 0.000 0.829 29 S HN 0.086 nan 8.310 nan 0.000 0.467 30 K N 0.590 121.015 120.400 0.042 0.000 2.417 30 K HA 0.289 4.608 4.320 -0.001 0.000 0.196 30 K C 1.137 177.760 176.600 0.037 0.000 1.023 30 K CA 0.340 56.650 56.287 0.037 0.000 1.122 30 K CB -0.215 32.310 32.500 0.042 0.000 0.850 30 K HN 0.564 nan 8.250 nan 0.000 0.521 31 G N 1.941 110.762 108.800 0.036 0.000 2.203 31 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.263 31 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.263 31 G C 0.126 175.042 174.900 0.028 0.000 1.012 31 G CA -0.149 44.963 45.100 0.021 0.000 0.749 31 G HN 0.185 nan 8.290 nan 0.000 0.512 32 I N 0.385 120.996 120.570 0.068 0.000 2.533 32 I HA 0.180 4.349 4.170 -0.001 0.000 0.284 32 I C 0.882 177.043 176.117 0.073 0.000 1.109 32 I CA -0.153 61.203 61.300 0.094 0.000 1.412 32 I CB 1.132 39.225 38.000 0.154 0.000 1.396 32 I HN 0.185 nan 8.210 nan 0.000 0.543 33 K N 8.029 128.441 120.400 0.020 0.000 2.267 33 K HA 0.343 4.663 4.320 -0.001 0.000 0.282 33 K C -0.736 175.869 176.600 0.008 0.000 1.078 33 K CA -0.351 55.886 56.287 -0.083 0.000 0.903 33 K CB 0.417 32.879 32.500 -0.064 0.000 1.111 33 K HN 0.416 nan 8.250 nan 0.000 0.475 34 F N 0.736 120.720 119.950 0.056 0.000 2.631 34 F HA 0.554 5.081 4.527 -0.001 0.000 0.350 34 F C -0.686 175.180 175.800 0.111 0.000 1.080 34 F CA -1.291 56.758 58.000 0.081 0.000 1.026 34 F CB 0.779 39.829 39.000 0.084 0.000 1.347 34 F HN 0.303 nan 8.300 nan 0.000 0.501 35 E N 0.216 120.759 120.200 0.572 0.000 2.158 35 E HA 0.163 4.512 4.350 -0.001 0.000 0.271 35 E C -2.052 174.899 176.600 0.585 0.000 0.911 35 E CA -0.805 55.867 56.400 0.454 0.000 0.767 35 E CB 2.049 31.974 29.700 0.376 0.000 1.120 35 E HN 0.652 nan 8.360 nan 0.000 0.405 36 Y N 3.275 123.806 120.300 0.385 0.000 2.594 36 Y HA 0.084 4.633 4.550 -0.001 0.000 0.342 36 Y C -0.234 175.733 175.900 0.112 0.000 1.010 36 Y CA -0.638 57.628 58.100 0.277 0.000 1.270 36 Y CB -0.330 38.356 38.460 0.377 0.000 1.125 36 Y HN 0.668 nan 8.280 nan 0.000 0.513 37 E N 2.562 122.648 120.200 -0.191 0.000 2.513 37 E HA -0.333 4.016 4.350 -0.001 0.000 0.257 37 E C 0.787 177.289 176.600 -0.162 0.000 1.098 37 E CA 0.758 57.005 56.400 -0.254 0.000 0.752 37 E CB -0.782 28.608 29.700 -0.516 0.000 1.324 37 E HN 0.692 nan 8.360 nan 0.000 0.403 38 E N -0.091 120.044 120.200 -0.109 0.000 2.112 38 E HA -0.044 4.305 4.350 -0.001 0.000 0.190 38 E C 0.015 176.236 176.600 -0.631 0.000 0.979 38 E CA 1.383 57.542 56.400 -0.402 0.000 0.814 38 E CB 0.307 29.722 29.700 -0.475 0.000 0.762 38 E HN 0.383 nan 8.360 nan 0.000 0.460 39 W N 0.457 121.758 121.300 0.002 0.000 2.689 39 W HA 0.518 5.177 4.660 -0.001 0.000 0.340 39 W C -0.421 176.098 176.519 -0.000 0.000 1.060 39 W CA -0.941 56.407 57.345 0.004 0.000 1.218 39 W CB 1.077 30.545 29.460 0.013 0.000 1.410 39 W HN -0.389 nan 8.180 nan 0.000 0.528 40 K N 1.312 121.856 120.400 0.240 0.000 2.182 40 K HA 0.607 4.926 4.320 -0.001 0.000 0.262 40 K C -1.018 175.681 176.600 0.164 0.000 0.957 40 K CA -1.013 55.365 56.287 0.152 0.000 0.842 40 K CB 2.103 34.664 32.500 0.102 0.000 1.099 40 K HN 0.201 nan 8.250 nan 0.000 0.438 41 V N 4.653 124.651 119.914 0.140 0.000 2.350 41 V HA 0.218 4.337 4.120 -0.001 0.000 0.276 41 V C -2.086 174.125 176.094 0.195 0.000 1.028 41 V CA -1.702 60.678 62.300 0.134 0.000 0.860 41 V CB 0.747 32.623 31.823 0.089 0.000 0.990 41 V HN 0.678 nan 8.190 nan 0.000 0.453 42 P HA 0.522 nan 4.420 nan 0.000 0.279 42 P C -1.301 176.125 177.300 0.210 0.000 1.239 42 P CA -0.130 63.052 63.100 0.137 0.000 0.789 42 P CB 0.395 32.134 31.700 0.064 0.000 0.933 43 Y N -1.741 118.565 120.300 0.011 0.000 2.624 43 Y HA 0.658 5.208 4.550 -0.000 0.000 0.334 43 Y C -1.255 174.649 175.900 0.006 0.000 1.155 43 Y CA -1.182 56.922 58.100 0.007 0.000 1.046 43 Y CB 0.700 39.164 38.460 0.006 0.000 1.316 43 Y HN 0.316 nan 8.280 nan 0.000 0.457 44 S N 2.085 117.769 115.700 -0.026 0.000 2.472 44 S HA 0.366 4.835 4.470 -0.001 0.000 0.303 44 S C -1.060 173.549 174.600 0.014 0.000 1.099 44 S CA -0.963 57.167 58.200 -0.117 0.000 1.077 44 S CB 1.465 64.638 63.200 -0.044 0.000 1.031 44 S HN 0.743 nan 8.310 nan 0.000 0.487 45 N N 3.335 122.004 118.700 -0.052 0.000 2.406 45 N HA 0.034 4.774 4.740 -0.001 0.000 0.251 45 N C -0.711 174.826 175.510 0.045 0.000 1.069 45 N CA -0.314 52.781 53.050 0.075 0.000 0.947 45 N CB 0.411 38.930 38.487 0.054 0.000 1.111 45 N HN 0.783 nan 8.380 nan 0.000 0.497 46 N N 3.288 122.026 118.700 0.064 0.000 2.421 46 N HA -0.005 4.735 4.740 -0.001 0.000 0.260 46 N C -0.571 174.964 175.510 0.042 0.000 1.173 46 N CA 0.047 53.121 53.050 0.040 0.000 0.960 46 N CB 0.502 39.013 38.487 0.040 0.000 1.273 46 N HN 0.497 nan 8.380 nan 0.000 0.497 47 Q N 1.232 121.051 119.800 0.031 0.000 2.259 47 Q HA 0.196 4.535 4.340 -0.001 0.000 0.249 47 Q C -0.389 175.633 176.000 0.037 0.000 0.914 47 Q CA -0.297 55.529 55.803 0.039 0.000 0.904 47 Q CB 1.682 30.437 28.738 0.029 0.000 1.213 47 Q HN 0.496 nan 8.270 nan 0.000 0.428 48 Q N 2.365 122.208 119.800 0.072 0.000 2.425 48 Q HA 0.220 4.559 4.340 -0.001 0.000 0.254 48 Q C -0.962 175.115 176.000 0.128 0.000 1.032 48 Q CA -0.402 55.447 55.803 0.076 0.000 0.798 48 Q CB 1.046 29.906 28.738 0.204 0.000 1.210 48 Q HN 0.436 nan 8.270 nan 0.000 0.491 49 N N 2.012 120.723 118.700 0.018 0.000 2.487 49 N HA 0.207 4.946 4.740 -0.001 0.000 0.292 49 N C -1.625 173.879 175.510 -0.010 0.000 1.108 49 N CA -0.095 52.995 53.050 0.067 0.000 0.956 49 N CB 0.734 39.232 38.487 0.019 0.000 1.176 49 N HN 0.380 nan 8.380 nan 0.000 0.484 50 Y N 0.805 121.102 120.300 -0.006 0.000 2.555 50 Y HA 0.293 4.842 4.550 -0.001 0.000 0.326 50 Y C 0.290 176.171 175.900 -0.032 0.000 0.984 50 Y CA -0.439 57.653 58.100 -0.013 0.000 1.298 50 Y CB 1.087 39.536 38.460 -0.018 0.000 1.094 50 Y HN 0.309 nan 8.280 nan 0.000 0.500 51 S N 1.411 117.128 115.700 0.029 0.000 2.672 51 S HA 0.648 5.117 4.470 -0.001 0.000 0.276 51 S C -0.174 174.322 174.600 -0.173 0.000 1.207 51 S CA -0.778 57.386 58.200 -0.059 0.000 1.002 51 S CB 0.994 64.189 63.200 -0.008 0.000 0.998 51 S HN 0.594 nan 8.310 nan 0.000 0.542 52 S N 1.324 116.794 115.700 -0.384 0.000 2.526 52 S HA 0.734 5.204 4.470 -0.001 0.000 0.293 52 S C -1.209 172.966 174.600 -0.709 0.000 1.092 52 S CA -0.828 57.163 58.200 -0.348 0.000 0.980 52 S CB 1.098 64.218 63.200 -0.134 0.000 1.048 52 S HN 0.757 nan 8.310 nan 0.000 0.483 53 H N 0.359 119.452 119.070 0.037 0.000 2.942 53 H HA 0.657 5.212 4.556 -0.001 0.000 0.316 53 H C -0.475 174.882 175.328 0.048 0.000 1.323 53 H CA -0.552 55.518 56.048 0.036 0.000 1.144 53 H CB 1.447 31.227 29.762 0.029 0.000 1.866 53 H HN 0.897 nan 8.280 nan 0.000 0.545 54 T N -1.699 112.973 114.554 0.197 0.000 2.912 54 T HA 0.486 4.836 4.350 -0.001 0.000 0.288 54 T C -1.231 173.573 174.700 0.173 0.000 1.030 54 T CA -0.771 61.408 62.100 0.132 0.000 1.020 54 T CB 1.992 70.906 68.868 0.077 0.000 1.056 54 T HN 0.477 nan 8.240 nan 0.000 0.480 55 Y N 1.027 121.309 120.300 -0.030 0.000 2.338 55 Y HA 0.537 5.087 4.550 -0.001 0.000 0.333 55 Y C -0.778 175.072 175.900 -0.085 0.000 0.968 55 Y CA -0.849 57.216 58.100 -0.058 0.000 1.123 55 Y CB 1.891 40.297 38.460 -0.090 0.000 1.165 55 Y HN 0.860 nan 8.280 nan 0.000 0.452 56 T N 9.097 123.366 114.554 -0.475 0.000 2.853 56 T HA 0.354 4.703 4.350 -0.001 0.000 0.317 56 T C -2.646 171.682 174.700 -0.620 0.000 1.059 56 T CA -1.304 60.533 62.100 -0.440 0.000 0.954 56 T CB 0.678 69.413 68.868 -0.220 0.000 0.994 56 T HN 0.418 nan 8.240 nan 0.000 0.479 57 P HA 0.131 nan 4.420 nan 0.000 0.269 57 P C 0.712 177.901 177.300 -0.184 0.000 1.209 57 P CA -0.265 62.634 63.100 -0.336 0.000 0.776 57 P CB 0.698 32.394 31.700 -0.007 0.000 0.876 58 D N 1.035 121.321 120.400 -0.191 0.000 2.097 58 D HA -0.060 4.580 4.640 -0.001 0.000 0.195 58 D C 0.323 176.258 176.300 -0.609 0.000 0.989 58 D CA 1.735 55.477 54.000 -0.429 0.000 0.827 58 D CB -0.022 40.490 40.800 -0.479 0.000 0.966 58 D HN 0.319 nan 8.370 nan 0.000 0.456 59 F N -0.686 119.286 119.950 0.038 0.000 2.576 59 F HA 0.405 4.931 4.527 -0.001 0.000 0.313 59 F C -0.446 175.347 175.800 -0.012 0.000 1.078 59 F CA -1.234 56.777 58.000 0.019 0.000 0.921 59 F CB 1.763 40.773 39.000 0.016 0.000 1.232 59 F HN -0.340 nan 8.300 nan 0.000 0.459 60 L N 4.047 125.330 121.223 0.099 0.000 2.342 60 L HA 0.572 4.911 4.340 -0.001 0.000 0.276 60 L C -1.207 175.599 176.870 -0.107 0.000 0.997 60 L CA -0.509 54.208 54.840 -0.205 0.000 0.838 60 L CB 0.795 42.661 42.059 -0.322 0.000 1.224 60 L HN 0.533 nan 8.230 nan 0.000 0.416 61 L N 6.510 127.661 121.223 -0.119 0.000 2.436 61 L HA 0.315 4.654 4.340 -0.001 0.000 0.265 61 L C -1.142 175.685 176.870 -0.073 0.000 1.168 61 L CA -1.505 53.298 54.840 -0.061 0.000 0.815 61 L CB 0.321 42.359 42.059 -0.035 0.000 1.109 61 L HN 0.467 nan 8.230 nan 0.000 0.462 62 P HA -0.135 nan 4.420 nan 0.000 0.223 62 P C 0.552 177.841 177.300 -0.018 0.000 1.144 62 P CA 0.976 64.066 63.100 -0.017 0.000 0.783 62 P CB 0.000 31.696 31.700 -0.007 0.000 0.771 63 N N -1.819 116.862 118.700 -0.032 0.000 2.353 63 N HA 0.106 4.846 4.740 -0.001 0.000 0.185 63 N C 1.251 176.729 175.510 -0.054 0.000 1.098 63 N CA 0.806 53.839 53.050 -0.028 0.000 0.872 63 N CB -0.629 37.848 38.487 -0.017 0.000 0.970 63 N HN 0.159 nan 8.380 nan 0.000 0.467 64 G N -0.197 108.541 108.800 -0.103 0.000 2.201 64 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.212 64 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.212 64 G C -0.246 174.521 174.900 -0.221 0.000 0.994 64 G CA -0.117 44.886 45.100 -0.162 0.000 0.644 64 G HN 0.309 nan 8.290 nan 0.000 0.508 65 I N 1.543 122.009 120.570 -0.173 0.000 2.496 65 I HA 0.422 4.591 4.170 -0.001 0.000 0.285 65 I C 0.239 176.252 176.117 -0.174 0.000 1.080 65 I CA -0.412 60.810 61.300 -0.130 0.000 1.404 65 I CB 0.412 38.335 38.000 -0.129 0.000 1.403 65 I HN 0.010 nan 8.210 nan 0.000 0.539 66 F N 5.619 125.555 119.950 -0.023 0.000 2.404 66 F HA 0.516 5.043 4.527 -0.001 0.000 0.339 66 F C 0.136 175.963 175.800 0.044 0.000 1.105 66 F CA -0.466 57.547 58.000 0.023 0.000 1.087 66 F CB 1.446 40.448 39.000 0.004 0.000 1.143 66 F HN 0.020 nan 8.300 nan 0.000 0.491 67 V N 2.329 122.418 119.914 0.293 0.000 2.709 67 V HA 0.446 4.565 4.120 -0.001 0.000 0.308 67 V C -1.093 175.175 176.094 0.289 0.000 1.062 67 V CA -0.733 61.737 62.300 0.283 0.000 0.901 67 V CB 2.119 34.135 31.823 0.322 0.000 1.003 67 V HN 0.658 nan 8.190 nan 0.000 0.425 68 E N 2.511 122.834 120.200 0.205 0.000 2.191 68 E HA 0.556 4.906 4.350 -0.001 0.000 0.263 68 E C -0.209 176.418 176.600 0.045 0.000 0.881 68 E CA -0.389 56.078 56.400 0.112 0.000 0.757 68 E CB 1.710 31.494 29.700 0.140 0.000 1.147 68 E HN 0.836 nan 8.360 nan 0.000 0.414 69 T N 1.783 116.378 114.554 0.069 0.000 2.904 69 T HA 0.619 4.969 4.350 -0.001 0.000 0.290 69 T C -0.183 174.460 174.700 -0.095 0.000 1.018 69 T CA -0.750 61.363 62.100 0.022 0.000 1.075 69 T CB 1.032 69.972 68.868 0.119 0.000 0.986 69 T HN 0.285 nan 8.240 nan 0.000 0.523 70 K N 0.849 121.146 120.400 -0.171 0.000 2.651 70 K HA 0.522 4.842 4.320 -0.001 0.000 0.259 70 K C 0.527 177.115 176.600 -0.020 0.000 1.017 70 K CA -0.061 56.115 56.287 -0.185 0.000 0.897 70 K CB 0.994 33.169 32.500 -0.543 0.000 1.262 70 K HN 0.762 nan 8.250 nan 0.000 0.460 71 G N 2.661 111.505 108.800 0.073 0.000 2.607 71 G HA2 0.036 3.995 3.960 -0.001 0.000 0.215 71 G HA3 0.036 3.995 3.960 -0.001 0.000 0.215 71 G C -0.544 174.516 174.900 0.266 0.000 1.275 71 G CA 0.175 45.368 45.100 0.154 0.000 0.842 71 G HN 0.415 nan 8.290 nan 0.000 0.555 72 L N -0.071 121.285 121.223 0.223 0.000 2.292 72 L HA 0.570 4.909 4.340 -0.001 0.000 0.284 72 L C -1.428 175.612 176.870 0.283 0.000 1.065 72 L CA -1.060 53.953 54.840 0.288 0.000 0.806 72 L CB 1.373 43.538 42.059 0.176 0.000 1.175 72 L HN 0.275 nan 8.230 nan 0.000 0.431 73 W N 6.092 127.380 121.300 -0.020 0.000 2.318 73 W HA 0.418 5.078 4.660 -0.001 0.000 0.315 73 W C -0.108 176.257 176.519 -0.256 0.000 1.033 73 W CA -0.726 56.425 57.345 -0.323 0.000 1.275 73 W CB 0.794 29.688 29.460 -0.944 0.000 1.250 73 W HN 0.517 nan 8.180 nan 0.000 0.421 74 E N 1.361 121.496 120.200 -0.109 0.000 2.385 74 E HA 0.047 4.397 4.350 -0.001 0.000 0.254 74 E C 0.982 177.325 176.600 -0.428 0.000 1.228 74 E CA -0.080 56.189 56.400 -0.219 0.000 0.956 74 E CB 1.143 30.780 29.700 -0.105 0.000 1.116 74 E HN 0.346 nan 8.360 nan 0.000 0.507 75 S N 0.230 115.750 115.700 -0.301 0.000 2.357 75 S HA -0.138 4.331 4.470 -0.001 0.000 0.221 75 S C 1.188 175.616 174.600 -0.285 0.000 1.031 75 S CA 1.294 59.316 58.200 -0.297 0.000 0.982 75 S CB -0.092 63.047 63.200 -0.101 0.000 0.853 75 S HN 0.351 nan 8.310 nan 0.000 0.458 76 D N 1.252 121.538 120.400 -0.189 0.000 2.106 76 D HA -0.147 4.492 4.640 -0.001 0.000 0.191 76 D C 1.668 177.856 176.300 -0.187 0.000 0.997 76 D CA 1.360 55.269 54.000 -0.152 0.000 0.834 76 D CB -0.666 40.073 40.800 -0.102 0.000 0.956 76 D HN 0.403 nan 8.370 nan 0.000 0.448 77 D N 0.502 120.784 120.400 -0.196 0.000 2.133 77 D HA -0.171 4.468 4.640 -0.001 0.000 0.192 77 D C 2.211 178.346 176.300 -0.276 0.000 1.001 77 D CA 0.934 54.846 54.000 -0.147 0.000 0.844 77 D CB 0.010 40.769 40.800 -0.067 0.000 0.944 77 D HN 0.208 nan 8.370 nan 0.000 0.447 78 R N 0.411 120.505 120.500 -0.676 0.000 2.070 78 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 78 R C 2.503 178.634 176.300 -0.282 0.000 1.138 78 R CA 1.105 56.735 56.100 -0.783 0.000 0.936 78 R CB -0.196 29.348 30.300 -1.259 0.000 0.839 78 R HN 0.162 nan 8.270 nan 0.000 0.429 79 K N 0.831 121.090 120.400 -0.234 0.000 2.059 79 K HA -0.233 4.086 4.320 -0.001 0.000 0.212 79 K C 2.181 178.727 176.600 -0.089 0.000 1.050 79 K CA 1.580 57.796 56.287 -0.118 0.000 0.927 79 K CB -0.161 32.276 32.500 -0.105 0.000 0.714 79 K HN 0.099 nan 8.250 nan 0.000 0.447 80 K N 0.296 120.627 120.400 -0.115 0.000 2.009 80 K HA -0.261 4.058 4.320 -0.001 0.000 0.210 80 K C 2.094 178.588 176.600 -0.177 0.000 1.049 80 K CA 1.954 58.159 56.287 -0.137 0.000 0.929 80 K CB -0.224 32.183 32.500 -0.154 0.000 0.714 80 K HN 0.259 nan 8.250 nan 0.000 0.440 81 H N 0.045 118.986 119.070 -0.215 0.000 2.422 81 H HA -0.059 4.497 4.556 -0.001 0.000 0.298 81 H C 1.903 177.183 175.328 -0.080 0.000 1.098 81 H CA 1.650 57.593 56.048 -0.174 0.000 1.315 81 H CB 0.119 29.919 29.762 0.064 0.000 1.382 81 H HN 0.161 nan 8.280 nan 0.000 0.523 82 L N -0.458 120.828 121.223 0.105 0.000 2.179 82 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 82 L C 2.209 179.094 176.870 0.026 0.000 1.096 82 L CA 0.440 55.325 54.840 0.076 0.000 0.779 82 L CB -0.176 41.891 42.059 0.013 0.000 0.922 82 L HN 0.320 nan 8.230 nan 0.000 0.443 83 L N -0.214 121.000 121.223 -0.016 0.000 2.017 83 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 83 L C 2.481 179.345 176.870 -0.011 0.000 1.073 83 L CA 1.458 56.291 54.840 -0.012 0.000 0.745 83 L CB -0.424 41.622 42.059 -0.021 0.000 0.894 83 L HN 0.199 nan 8.230 nan 0.000 0.432 84 I N -0.664 119.872 120.570 -0.056 0.000 2.208 84 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 84 I C 2.737 178.857 176.117 0.005 0.000 1.097 84 I CA 1.269 62.547 61.300 -0.037 0.000 1.363 84 I CB -0.449 37.428 38.000 -0.204 0.000 1.051 84 I HN 0.209 nan 8.210 nan 0.000 0.413 85 R N 0.631 121.132 120.500 0.001 0.000 2.105 85 R HA -0.181 4.158 4.340 -0.001 0.000 0.239 85 R C 2.190 178.519 176.300 0.048 0.000 1.135 85 R CA 1.531 57.665 56.100 0.056 0.000 0.967 85 R CB -0.231 30.141 30.300 0.120 0.000 0.861 85 R HN 0.509 nan 8.270 nan 0.000 0.442 86 E N 0.329 120.549 120.200 0.033 0.000 2.033 86 E HA -0.162 4.188 4.350 -0.001 0.000 0.189 86 E C 2.017 178.603 176.600 -0.022 0.000 0.979 86 E CA 0.851 57.261 56.400 0.016 0.000 0.802 86 E CB 0.081 29.793 29.700 0.020 0.000 0.763 86 E HN 0.363 nan 8.360 nan 0.000 0.449 87 Q N -0.427 119.346 119.800 -0.046 0.000 2.369 87 Q HA -0.048 4.292 4.340 -0.001 0.000 0.206 87 Q C 0.188 175.972 176.000 -0.359 0.000 0.963 87 Q CA 0.708 56.410 55.803 -0.168 0.000 0.894 87 Q CB 0.336 28.992 28.738 -0.136 0.000 0.965 87 Q HN 0.253 nan 8.270 nan 0.000 0.475 88 H N -0.775 118.277 119.070 -0.029 0.000 2.490 88 H HA 0.127 4.682 4.556 -0.001 0.000 0.230 88 H C -1.914 173.394 175.328 -0.033 0.000 1.417 88 H CA -1.510 54.514 56.048 -0.041 0.000 1.449 88 H CB 1.201 30.921 29.762 -0.070 0.000 1.649 88 H HN 0.108 nan 8.280 nan 0.000 0.519 89 P HA -0.181 nan 4.420 nan 0.000 0.217 89 P C 1.491 178.820 177.300 0.049 0.000 1.150 89 P CA 1.104 64.234 63.100 0.049 0.000 0.832 89 P CB 0.496 32.212 31.700 0.027 0.000 0.787 90 E N 1.117 121.349 120.200 0.052 0.000 2.160 90 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 90 E C 0.854 177.474 176.600 0.034 0.000 0.991 90 E CA 0.604 57.026 56.400 0.038 0.000 0.810 90 E CB -1.185 28.537 29.700 0.036 0.000 0.742 90 E HN 0.323 nan 8.360 nan 0.000 0.466 91 L N 2.358 123.598 121.223 0.029 0.000 2.367 91 L HA 0.159 4.498 4.340 -0.001 0.000 0.275 91 L C 0.351 177.253 176.870 0.054 0.000 1.129 91 L CA -0.330 54.517 54.840 0.011 0.000 0.839 91 L CB 0.420 42.386 42.059 -0.155 0.000 1.133 91 L HN -0.073 nan 8.230 nan 0.000 0.453 92 D N 5.141 125.619 120.400 0.130 0.000 2.456 92 D HA 0.369 5.009 4.640 -0.001 0.000 0.219 92 D C -0.544 175.848 176.300 0.153 0.000 1.126 92 D CA -0.203 53.855 54.000 0.098 0.000 0.890 92 D CB 0.510 41.336 40.800 0.042 0.000 1.025 92 D HN 0.279 nan 8.370 nan 0.000 0.511 93 I N 4.015 124.659 120.570 0.122 0.000 2.378 93 I HA 0.403 4.572 4.170 -0.001 0.000 0.291 93 I C 0.487 176.716 176.117 0.187 0.000 0.992 93 I CA -0.741 60.663 61.300 0.173 0.000 1.154 93 I CB 1.374 39.441 38.000 0.112 0.000 1.315 93 I HN 0.030 nan 8.210 nan 0.000 0.448 94 R N 6.254 126.822 120.500 0.113 0.000 2.807 94 R HA 0.726 5.066 4.340 -0.001 0.000 0.276 94 R C -1.081 175.306 176.300 0.146 0.000 0.979 94 R CA -0.950 55.178 56.100 0.047 0.000 0.928 94 R CB 2.644 32.700 30.300 -0.405 0.000 1.191 94 R HN 0.483 nan 8.270 nan 0.000 0.471 95 I N 1.289 121.936 120.570 0.129 0.000 2.525 95 I HA 0.396 4.565 4.170 -0.001 0.000 0.301 95 I C -0.406 175.696 176.117 -0.024 0.000 0.992 95 I CA -1.174 60.044 61.300 -0.136 0.000 1.162 95 I CB 2.047 39.622 38.000 -0.709 0.000 1.332 95 I HN 0.154 nan 8.210 nan 0.000 0.458 96 V N 5.839 125.639 119.914 -0.189 0.000 2.409 96 V HA 0.383 4.502 4.120 -0.001 0.000 0.290 96 V C -0.525 175.462 176.094 -0.179 0.000 1.017 96 V CA -0.449 61.832 62.300 -0.032 0.000 0.841 96 V CB 1.021 32.873 31.823 0.049 0.000 1.003 96 V HN 0.377 nan 8.190 nan 0.000 0.426 97 F N 1.748 121.742 119.950 0.075 0.000 2.403 97 F HA 0.396 4.922 4.527 -0.001 0.000 0.326 97 F C 1.760 177.602 175.800 0.070 0.000 1.081 97 F CA -0.213 57.822 58.000 0.058 0.000 1.041 97 F CB 1.544 40.612 39.000 0.114 0.000 1.234 97 F HN 0.391 nan 8.300 nan 0.000 0.503 98 S N -0.163 115.700 115.700 0.272 0.000 2.383 98 S HA -0.088 4.381 4.470 -0.001 0.000 0.227 98 S C 0.525 175.220 174.600 0.158 0.000 1.026 98 S CA 1.166 59.465 58.200 0.164 0.000 0.981 98 S CB -0.093 63.188 63.200 0.134 0.000 0.818 98 S HN 0.501 nan 8.310 nan 0.000 0.472 99 S N 0.137 115.961 115.700 0.206 0.000 2.614 99 S HA 0.278 4.747 4.470 -0.001 0.000 0.259 99 S C 0.554 175.178 174.600 0.040 0.000 1.118 99 S CA -0.347 57.914 58.200 0.102 0.000 1.065 99 S CB 1.108 64.319 63.200 0.017 0.000 1.121 99 S HN 0.231 nan 8.310 nan 0.000 0.458 100 S N 4.312 120.031 115.700 0.030 0.000 2.522 100 S HA 0.038 4.507 4.470 -0.001 0.000 0.227 100 S C 1.337 175.816 174.600 -0.201 0.000 0.986 100 S CA -0.087 57.993 58.200 -0.200 0.000 0.929 100 S CB -0.273 62.965 63.200 0.063 0.000 0.769 100 S HN 0.774 nan 8.310 nan 0.000 0.529 101 R N 1.255 121.681 120.500 -0.122 0.000 2.323 101 R HA 0.123 4.462 4.340 -0.001 0.000 0.198 101 R C -0.002 176.162 176.300 -0.226 0.000 0.988 101 R CA 0.341 56.367 56.100 -0.122 0.000 1.041 101 R CB -0.560 29.705 30.300 -0.059 0.000 0.926 101 R HN 0.307 nan 8.270 nan 0.000 0.476 102 T N 1.999 116.302 114.554 -0.418 0.000 2.913 102 T HA 0.116 4.465 4.350 -0.001 0.000 0.297 102 T C 0.407 174.693 174.700 -0.689 0.000 1.029 102 T CA -0.174 61.562 62.100 -0.606 0.000 1.104 102 T CB 1.173 69.516 68.868 -0.875 0.000 0.964 102 T HN -0.101 nan 8.240 nan 0.000 0.532 103 K N 2.738 122.892 120.400 -0.410 0.000 2.144 103 K HA 0.299 4.618 4.320 -0.001 0.000 0.270 103 K C 1.432 177.925 176.600 -0.179 0.000 1.005 103 K CA -0.444 55.712 56.287 -0.218 0.000 0.932 103 K CB 1.033 33.478 32.500 -0.091 0.000 1.021 103 K HN 0.489 nan 8.250 nan 0.000 0.462 104 L N 0.938 122.144 121.223 -0.029 0.000 2.131 104 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 104 L C 0.204 176.789 176.870 -0.475 0.000 1.092 104 L CA 1.417 56.195 54.840 -0.104 0.000 0.759 104 L CB -0.320 41.720 42.059 -0.032 0.000 0.903 104 L HN 0.474 nan 8.230 nan 0.000 0.435 105 Y N -1.641 118.670 120.300 0.018 0.000 2.597 105 Y HA 0.276 4.825 4.550 -0.001 0.000 0.340 105 Y C -0.022 175.874 175.900 -0.006 0.000 1.097 105 Y CA -1.632 56.472 58.100 0.007 0.000 1.037 105 Y CB 1.194 39.654 38.460 0.001 0.000 1.305 105 Y HN -0.198 nan 8.280 nan 0.000 0.463 106 K N 1.036 121.529 120.400 0.155 0.000 2.491 106 K HA 0.264 4.584 4.320 -0.001 0.000 0.279 106 K C 1.025 177.670 176.600 0.075 0.000 1.026 106 K CA 1.523 57.857 56.287 0.079 0.000 1.070 106 K CB -0.235 32.306 32.500 0.068 0.000 0.887 106 K HN 1.014 nan 8.250 nan 0.000 0.481 107 G N 2.171 110.997 108.800 0.043 0.000 2.234 107 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.260 107 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.260 107 G C 0.172 175.097 174.900 0.042 0.000 0.987 107 G CA 0.475 45.595 45.100 0.034 0.000 0.625 107 G HN 0.811 nan 8.290 nan 0.000 0.532 108 S N 2.009 117.751 115.700 0.070 0.000 2.525 108 S HA 0.399 4.868 4.470 -0.001 0.000 0.285 108 S C 0.217 174.847 174.600 0.051 0.000 1.283 108 S CA -0.109 58.142 58.200 0.083 0.000 1.072 108 S CB 1.216 64.507 63.200 0.153 0.000 0.867 108 S HN 0.285 nan 8.310 nan 0.000 0.492 109 P HA 0.002 nan 4.420 nan 0.000 0.220 109 P C 0.224 177.547 177.300 0.038 0.000 1.152 109 P CA 0.548 63.667 63.100 0.032 0.000 0.812 109 P CB -0.432 31.287 31.700 0.031 0.000 0.792 110 T N 1.724 116.317 114.554 0.065 0.000 2.888 110 T HA 0.272 4.622 4.350 -0.001 0.000 0.301 110 T C 0.730 175.473 174.700 0.072 0.000 1.001 110 T CA -0.068 62.085 62.100 0.088 0.000 1.147 110 T CB 0.268 69.221 68.868 0.142 0.000 0.931 110 T HN 0.188 nan 8.240 nan 0.000 0.541 111 S N 2.648 118.384 115.700 0.061 0.000 2.664 111 S HA 0.445 4.914 4.470 -0.001 0.000 0.304 111 S C 0.886 175.553 174.600 0.112 0.000 1.099 111 S CA -1.067 57.133 58.200 -0.000 0.000 1.003 111 S CB 0.875 64.032 63.200 -0.072 0.000 1.092 111 S HN 0.696 nan 8.310 nan 0.000 0.525 112 Y N 1.116 121.332 120.300 -0.141 0.000 2.002 112 Y HA -0.241 4.308 4.550 -0.001 0.000 0.268 112 Y C 2.837 178.514 175.900 -0.372 0.000 1.177 112 Y CA 1.000 58.964 58.100 -0.227 0.000 1.111 112 Y CB -1.036 36.969 38.460 -0.758 0.000 0.952 112 Y HN 0.911 nan 8.280 nan 0.000 0.491 113 G N -0.216 108.303 108.800 -0.469 0.000 2.469 113 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.219 113 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.219 113 G C 1.270 175.990 174.900 -0.300 0.000 1.150 113 G CA 1.396 46.012 45.100 -0.805 0.000 0.763 113 G HN 0.468 nan 8.290 nan 0.000 0.561 114 E N -0.505 119.669 120.200 -0.043 0.000 2.058 114 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 114 E C 2.078 178.737 176.600 0.099 0.000 0.997 114 E CA 0.957 57.388 56.400 0.052 0.000 0.801 114 E CB -0.269 29.473 29.700 0.071 0.000 0.746 114 E HN 0.496 nan 8.360 nan 0.000 0.450 115 F N 1.233 121.209 119.950 0.043 0.000 2.069 115 F HA -0.282 4.244 4.527 -0.001 0.000 0.298 115 F C 2.246 178.186 175.800 0.233 0.000 1.113 115 F CA 1.601 59.696 58.000 0.159 0.000 1.214 115 F CB -0.299 38.805 39.000 0.172 0.000 0.978 115 F HN 0.054 nan 8.300 nan 0.000 0.474 116 C N 0.004 119.490 119.300 0.310 0.000 2.422 116 C HA -0.123 4.336 4.460 -0.001 0.000 0.279 116 C C 2.551 177.619 174.990 0.131 0.000 1.305 116 C CA 1.048 60.193 59.018 0.212 0.000 1.757 116 C CB -1.276 26.489 27.740 0.041 0.000 1.962 116 C HN 0.544 nan 8.230 nan 0.000 0.499 117 E N 1.525 121.777 120.200 0.086 0.000 2.072 117 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 117 E C 2.234 178.852 176.600 0.030 0.000 0.985 117 E CA 1.097 57.583 56.400 0.144 0.000 0.801 117 E CB -0.300 29.495 29.700 0.159 0.000 0.750 117 E HN 0.542 nan 8.360 nan 0.000 0.452 118 K N -0.823 119.537 120.400 -0.067 0.000 2.280 118 K HA -0.164 4.155 4.320 -0.001 0.000 0.202 118 K C 0.575 176.914 176.600 -0.434 0.000 1.047 118 K CA 1.319 57.458 56.287 -0.248 0.000 0.942 118 K CB -0.062 32.233 32.500 -0.341 0.000 0.739 118 K HN 0.294 nan 8.250 nan 0.000 0.457 119 H N -1.942 117.004 119.070 -0.207 0.000 2.672 119 H HA 0.231 4.786 4.556 -0.001 0.000 0.277 119 H C 0.465 175.778 175.328 -0.024 0.000 1.074 119 H CA 0.440 56.394 56.048 -0.157 0.000 1.173 119 H CB 1.440 31.044 29.762 -0.263 0.000 1.558 119 H HN 0.360 nan 8.280 nan 0.000 0.539 120 G N 1.296 110.158 108.800 0.103 0.000 2.198 120 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.257 120 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.257 120 G C -0.086 174.916 174.900 0.170 0.000 1.042 120 G CA 0.007 45.181 45.100 0.125 0.000 0.791 120 G HN 0.378 nan 8.290 nan 0.000 0.502 121 I N 0.965 121.664 120.570 0.216 0.000 2.291 121 I HA 0.216 4.385 4.170 -0.001 0.000 0.290 121 I C 0.847 177.185 176.117 0.368 0.000 1.050 121 I CA -0.588 60.855 61.300 0.238 0.000 1.245 121 I CB 0.831 38.940 38.000 0.182 0.000 1.405 121 I HN 0.013 nan 8.210 nan 0.000 0.478 122 K N 7.230 127.798 120.400 0.281 0.000 2.448 122 K HA 0.362 4.682 4.320 -0.001 0.000 0.278 122 K C -0.581 176.316 176.600 0.495 0.000 1.009 122 K CA 0.344 56.819 56.287 0.313 0.000 0.995 122 K CB 0.556 33.092 32.500 0.061 0.000 0.917 122 K HN 0.481 nan 8.250 nan 0.000 0.481 123 F N -0.923 119.285 119.950 0.430 0.000 2.923 123 F HA 0.817 5.344 4.527 -0.001 0.000 0.323 123 F C -1.176 174.909 175.800 0.475 0.000 1.189 123 F CA -1.174 57.134 58.000 0.513 0.000 0.930 123 F CB 1.112 40.424 39.000 0.521 0.000 1.414 123 F HN 0.509 nan 8.300 nan 0.000 0.496 124 A N -0.146 122.868 122.820 0.323 0.000 2.511 124 A HA 0.560 4.880 4.320 -0.001 0.000 0.293 124 A C -2.375 175.315 177.584 0.177 0.000 1.098 124 A CA -0.831 51.180 52.037 -0.043 0.000 0.643 124 A CB 1.168 19.889 19.000 -0.466 0.000 1.302 124 A HN 0.782 nan 8.150 nan 0.000 0.446 125 D N 0.233 120.650 120.400 0.027 0.000 2.362 125 D HA 0.494 5.133 4.640 -0.001 0.000 0.247 125 D C -0.042 176.259 176.300 0.003 0.000 1.050 125 D CA -0.210 53.841 54.000 0.084 0.000 0.839 125 D CB 1.791 42.639 40.800 0.080 0.000 1.283 125 D HN 0.638 nan 8.370 nan 0.000 0.477 126 K N -0.500 119.925 120.400 0.041 0.000 7.118 126 K HA -0.280 4.039 4.320 -0.001 0.000 0.461 126 K C -0.142 176.438 176.600 -0.033 0.000 0.407 126 K CA 1.384 57.676 56.287 0.008 0.000 1.885 126 K CB -0.591 31.905 32.500 -0.006 0.000 0.873 126 K HN 0.271 nan 8.250 nan 0.000 0.809 127 L N -0.291 120.879 121.223 -0.088 0.000 2.415 127 L HA 0.464 4.804 4.340 -0.001 0.000 0.256 127 L C -0.789 175.941 176.870 -0.233 0.000 1.010 127 L CA -0.529 54.231 54.840 -0.132 0.000 0.826 127 L CB 1.749 43.736 42.059 -0.121 0.000 1.405 127 L HN 0.114 nan 8.230 nan 0.000 0.410 128 I N 3.532 123.964 120.570 -0.231 0.000 2.581 128 I HA 0.101 4.271 4.170 -0.001 0.000 0.285 128 I C -1.804 174.072 176.117 -0.401 0.000 1.129 128 I CA -1.319 59.795 61.300 -0.309 0.000 1.397 128 I CB 0.247 38.184 38.000 -0.107 0.000 1.399 128 I HN 0.339 nan 8.210 nan 0.000 0.537 129 P HA -0.074 nan 4.420 nan 0.000 0.261 129 P C 0.512 177.630 177.300 -0.305 0.000 1.183 129 P CA 0.185 62.918 63.100 -0.612 0.000 0.761 129 P CB 0.883 31.934 31.700 -1.082 0.000 0.785 130 A N 4.501 127.215 122.820 -0.177 0.000 2.024 130 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 130 A C 1.904 179.477 177.584 -0.018 0.000 1.164 130 A CA 1.354 53.346 52.037 -0.076 0.000 0.643 130 A CB -0.643 18.317 19.000 -0.067 0.000 0.806 130 A HN 0.482 nan 8.150 nan 0.000 0.451 131 E N -0.694 119.486 120.200 -0.033 0.000 2.110 131 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 131 E C 1.725 178.445 176.600 0.201 0.000 0.988 131 E CA 0.978 57.412 56.400 0.057 0.000 0.804 131 E CB -0.379 29.347 29.700 0.043 0.000 0.745 131 E HN 0.851 nan 8.360 nan 0.000 0.458 132 W N 1.238 122.519 121.300 -0.032 0.000 2.332 132 W HA -0.055 4.604 4.660 -0.001 0.000 0.321 132 W C 2.364 178.866 176.519 -0.029 0.000 1.219 132 W CA 0.402 57.731 57.345 -0.027 0.000 1.277 132 W CB -1.193 28.249 29.460 -0.030 0.000 1.161 132 W HN 0.023 nan 8.180 nan 0.000 0.476 133 I N 0.271 120.976 120.570 0.226 0.000 2.399 133 I HA -0.307 3.862 4.170 -0.001 0.000 0.254 133 I C 1.875 178.031 176.117 0.065 0.000 1.146 133 I CA 1.452 62.814 61.300 0.102 0.000 1.412 133 I CB -0.638 37.390 38.000 0.047 0.000 1.076 133 I HN 0.012 nan 8.210 nan 0.000 0.432 134 K N 0.607 121.051 120.400 0.073 0.000 2.400 134 K HA 0.078 4.397 4.320 -0.001 0.000 0.194 134 K C 0.300 176.927 176.600 0.045 0.000 1.033 134 K CA 0.067 56.382 56.287 0.046 0.000 1.021 134 K CB 0.099 32.621 32.500 0.037 0.000 0.808 134 K HN 0.378 nan 8.250 nan 0.000 0.505 135 E N 2.786 123.022 120.200 0.060 0.000 2.415 135 E HA 0.013 4.362 4.350 -0.001 0.000 0.262 135 E C -2.309 174.302 176.600 0.019 0.000 1.038 135 E CA -1.715 54.708 56.400 0.039 0.000 0.921 135 E CB 0.150 29.868 29.700 0.031 0.000 0.950 135 E HN 0.042 nan 8.360 nan 0.000 0.438 136 P HA -0.088 nan 4.420 nan 0.000 0.264 136 P C -0.512 176.788 177.300 0.001 0.000 1.193 136 P CA 0.198 63.303 63.100 0.007 0.000 0.763 136 P CB 0.543 32.247 31.700 0.008 0.000 0.810 137 K N 3.795 124.196 120.400 0.001 0.000 2.561 137 K HA -0.055 4.264 4.320 -0.001 0.000 0.280 137 K C 0.188 176.786 176.600 -0.004 0.000 0.975 137 K CA 0.384 56.669 56.287 -0.003 0.000 1.024 137 K CB 0.225 32.727 32.500 0.004 0.000 0.883 137 K HN 0.527 nan 8.250 nan 0.000 0.496 138 K N 2.401 122.794 120.400 -0.011 0.000 2.435 138 K HA 0.301 4.620 4.320 -0.001 0.000 0.251 138 K C -0.989 175.601 176.600 -0.016 0.000 0.954 138 K CA -1.016 55.265 56.287 -0.010 0.000 0.820 138 K CB 1.577 34.069 32.500 -0.013 0.000 1.292 138 K HN 0.310 nan 8.250 nan 0.000 0.436 139 E N 1.139 121.331 120.200 -0.012 0.000 2.404 139 E HA 0.141 4.491 4.350 -0.001 0.000 0.261 139 E C -0.442 176.112 176.600 -0.077 0.000 1.074 139 E CA -0.351 56.035 56.400 -0.023 0.000 0.917 139 E CB 1.186 30.880 29.700 -0.009 0.000 0.965 139 E HN 0.393 nan 8.360 nan 0.000 0.433 140 V N 3.767 123.576 119.914 -0.174 0.000 2.531 140 V HA 0.210 4.329 4.120 -0.001 0.000 0.301 140 V C -2.124 173.672 176.094 -0.497 0.000 1.034 140 V CA -1.530 60.545 62.300 -0.375 0.000 0.865 140 V CB 1.948 33.368 31.823 -0.672 0.000 0.995 140 V HN 0.557 nan 8.190 nan 0.000 0.424 141 P HA 0.187 nan 4.420 nan 0.000 0.237 141 P C 0.725 177.928 177.300 -0.163 0.000 1.788 141 P CA -0.049 62.955 63.100 -0.161 0.000 1.061 141 P CB -0.143 31.518 31.700 -0.065 0.000 1.967 142 F N 0.968 120.953 119.950 0.059 0.000 2.236 142 F HA -0.213 4.313 4.527 -0.001 0.000 0.302 142 F C 1.980 177.802 175.800 0.035 0.000 1.073 142 F CA 1.148 59.180 58.000 0.053 0.000 1.336 142 F CB -0.497 38.530 39.000 0.045 0.000 1.040 142 F HN 0.160 nan 8.300 nan 0.000 0.507 143 D N 0.381 120.882 120.400 0.168 0.000 2.087 143 D HA -0.170 4.469 4.640 -0.001 0.000 0.192 143 D C 2.144 178.493 176.300 0.081 0.000 0.993 143 D CA 1.071 55.137 54.000 0.110 0.000 0.828 143 D CB -0.570 40.278 40.800 0.080 0.000 0.968 143 D HN 0.250 nan 8.370 nan 0.000 0.448 144 R N 0.309 120.845 120.500 0.060 0.000 2.293 144 R HA 0.038 4.377 4.340 -0.001 0.000 0.219 144 R C 0.945 177.267 176.300 0.037 0.000 1.091 144 R CA 0.242 56.380 56.100 0.064 0.000 1.004 144 R CB -0.345 30.006 30.300 0.086 0.000 0.865 144 R HN 0.299 nan 8.270 nan 0.000 0.469 145 L N 0.696 121.940 121.223 0.036 0.000 2.352 145 L HA 0.326 4.666 4.340 -0.001 0.000 0.269 145 L C 0.388 177.299 176.870 0.069 0.000 1.034 145 L CA -0.580 54.276 54.840 0.026 0.000 0.806 145 L CB 1.247 43.343 42.059 0.061 0.000 1.244 145 L HN -0.189 nan 8.230 nan 0.000 0.447 146 K N 0.700 121.127 120.400 0.046 0.000 2.295 146 K HA 0.626 4.946 4.320 -0.001 0.000 0.239 146 K C -0.915 175.716 176.600 0.052 0.000 0.991 146 K CA -0.911 55.404 56.287 0.047 0.000 0.845 146 K CB 2.420 34.937 32.500 0.029 0.000 1.197 146 K HN 0.546 nan 8.250 nan 0.000 0.441 147 R N -0.113 120.411 120.500 0.039 0.000 2.943 147 R HA 0.431 4.771 4.340 -0.001 0.000 0.246 147 R C -0.718 175.590 176.300 0.012 0.000 1.201 147 R CA -1.092 55.026 56.100 0.030 0.000 1.056 147 R CB 0.341 30.653 30.300 0.020 0.000 1.243 147 R HN 0.316 nan 8.270 nan 0.000 0.498 148 K N 0.000 120.402 120.400 0.003 0.000 2.780 148 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 148 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 148 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543