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_G 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 1.783 110.596 108.800 0.022 0.000 2.771 18 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.214 18 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.214 18 G C 0.951 175.858 174.900 0.012 0.000 1.331 18 G CA 1.343 46.452 45.100 0.014 0.000 0.812 18 G HN 0.605 nan 8.290 nan 0.000 0.628 19 L N 0.907 122.136 121.223 0.009 0.000 2.081 19 L HA -0.060 4.278 4.340 -0.002 0.000 0.212 19 L C 2.583 179.457 176.870 0.006 0.000 1.080 19 L CA 2.734 57.577 54.840 0.004 0.000 0.754 19 L CB -0.748 41.312 42.059 0.001 0.000 0.893 19 L HN 0.561 nan 8.230 nan 0.000 0.433 20 E N -0.817 119.394 120.200 0.019 0.000 2.023 20 E HA -0.274 4.075 4.350 -0.002 0.000 0.196 20 E C 1.929 178.545 176.600 0.026 0.000 1.003 20 E CA 1.495 57.917 56.400 0.037 0.000 0.809 20 E CB -0.212 29.537 29.700 0.082 0.000 0.755 20 E HN 0.575 nan 8.360 nan 0.000 0.449 21 D N 0.409 120.824 120.400 0.025 0.000 2.177 21 D HA -0.231 4.407 4.640 -0.002 0.000 0.189 21 D C 1.901 178.197 176.300 -0.007 0.000 1.002 21 D CA 1.608 55.610 54.000 0.003 0.000 0.845 21 D CB -0.048 40.755 40.800 0.005 0.000 0.960 21 D HN 0.151 nan 8.370 nan 0.000 0.447 22 K N 0.156 120.555 120.400 -0.002 0.000 2.077 22 K HA -0.183 4.136 4.320 -0.002 0.000 0.213 22 K C 2.254 178.847 176.600 -0.011 0.000 1.051 22 K CA 1.124 57.408 56.287 -0.004 0.000 0.929 22 K CB -0.342 32.157 32.500 -0.002 0.000 0.715 22 K HN 0.087 nan 8.250 nan 0.000 0.451 23 V N 1.671 121.571 119.914 -0.023 0.000 2.261 23 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 23 V C 2.574 178.624 176.094 -0.072 0.000 1.047 23 V CA 2.284 64.556 62.300 -0.046 0.000 1.015 23 V CB -0.616 31.170 31.823 -0.061 0.000 0.642 23 V HN 0.477 nan 8.190 nan 0.000 0.446 24 S N 0.031 115.675 115.700 -0.092 0.000 2.383 24 S HA -0.270 4.199 4.470 -0.002 0.000 0.229 24 S C 1.925 176.563 174.600 0.062 0.000 1.030 24 S CA 1.609 59.749 58.200 -0.099 0.000 1.002 24 S CB -0.468 62.675 63.200 -0.096 0.000 0.829 24 S HN 0.615 nan 8.310 nan 0.000 0.467 25 K N 1.227 121.644 120.400 0.028 0.000 2.057 25 K HA -0.139 4.179 4.320 -0.002 0.000 0.206 25 K C 2.630 179.258 176.600 0.047 0.000 1.050 25 K CA 1.391 57.702 56.287 0.040 0.000 0.935 25 K CB -0.298 32.211 32.500 0.015 0.000 0.715 25 K HN 0.617 nan 8.250 nan 0.000 0.439 26 Q N 1.448 121.265 119.800 0.028 0.000 2.045 26 Q HA -0.221 4.118 4.340 -0.002 0.000 0.206 26 Q C 2.100 178.134 176.000 0.056 0.000 0.991 26 Q CA 1.598 57.417 55.803 0.028 0.000 0.851 26 Q CB -0.227 28.517 28.738 0.010 0.000 0.911 26 Q HN 0.304 nan 8.270 nan 0.000 0.418 27 L N 0.411 121.681 121.223 0.079 0.000 2.042 27 L HA -0.224 4.114 4.340 -0.002 0.000 0.210 27 L C 2.466 179.455 176.870 0.197 0.000 1.076 27 L CA 1.865 56.804 54.840 0.165 0.000 0.749 27 L CB -0.426 41.770 42.059 0.228 0.000 0.893 27 L HN 0.323 nan 8.230 nan 0.000 0.432 28 E N -0.295 120.023 120.200 0.198 0.000 2.106 28 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 28 E C 2.310 178.945 176.600 0.058 0.000 0.984 28 E CA 1.416 57.881 56.400 0.109 0.000 0.806 28 E CB -0.112 29.638 29.700 0.083 0.000 0.750 28 E HN 0.517 nan 8.360 nan 0.000 0.458 29 S N 1.219 116.950 115.700 0.053 0.000 2.383 29 S HA -0.193 4.276 4.470 -0.002 0.000 0.229 29 S C 1.719 176.337 174.600 0.031 0.000 1.030 29 S CA 1.183 59.403 58.200 0.032 0.000 1.002 29 S CB -0.139 63.077 63.200 0.027 0.000 0.829 29 S HN 0.084 nan 8.310 nan 0.000 0.467 30 K N 0.574 121.000 120.400 0.042 0.000 2.417 30 K HA 0.290 4.608 4.320 -0.002 0.000 0.196 30 K C 1.131 177.754 176.600 0.037 0.000 1.023 30 K CA 0.340 56.649 56.287 0.037 0.000 1.122 30 K CB -0.203 32.322 32.500 0.042 0.000 0.850 30 K HN 0.561 nan 8.250 nan 0.000 0.521 31 G N 1.944 110.766 108.800 0.037 0.000 2.203 31 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.263 31 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.263 31 G C 0.124 175.042 174.900 0.029 0.000 1.012 31 G CA -0.145 44.968 45.100 0.022 0.000 0.749 31 G HN 0.183 nan 8.290 nan 0.000 0.512 32 I N 0.359 120.971 120.570 0.069 0.000 2.533 32 I HA 0.184 4.352 4.170 -0.002 0.000 0.284 32 I C 0.877 177.038 176.117 0.074 0.000 1.109 32 I CA -0.171 61.185 61.300 0.094 0.000 1.412 32 I CB 1.147 39.240 38.000 0.154 0.000 1.396 32 I HN 0.186 nan 8.210 nan 0.000 0.543 33 K N 7.994 128.407 120.400 0.022 0.000 2.267 33 K HA 0.345 4.664 4.320 -0.002 0.000 0.282 33 K C -0.734 175.871 176.600 0.009 0.000 1.078 33 K CA -0.353 55.885 56.287 -0.081 0.000 0.903 33 K CB 0.418 32.881 32.500 -0.062 0.000 1.111 33 K HN 0.416 nan 8.250 nan 0.000 0.475 34 F N 0.735 120.718 119.950 0.056 0.000 2.631 34 F HA 0.556 5.082 4.527 -0.003 0.000 0.350 34 F C -0.684 175.182 175.800 0.111 0.000 1.080 34 F CA -1.283 56.766 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 0.301 nan 8.300 nan 0.000 0.501 35 E N 0.201 120.746 120.200 0.575 0.000 2.158 35 E HA 0.163 4.511 4.350 -0.002 0.000 0.271 35 E C -2.055 174.898 176.600 0.589 0.000 0.911 35 E CA -0.808 55.865 56.400 0.454 0.000 0.767 35 E CB 2.056 31.982 29.700 0.375 0.000 1.120 35 E HN 0.651 nan 8.360 nan 0.000 0.405 36 Y N 3.276 123.808 120.300 0.387 0.000 2.594 36 Y HA 0.082 4.631 4.550 -0.002 0.000 0.342 36 Y C -0.234 175.733 175.900 0.113 0.000 1.010 36 Y CA -0.639 57.629 58.100 0.280 0.000 1.270 36 Y CB -0.331 38.357 38.460 0.380 0.000 1.125 36 Y HN 0.666 nan 8.280 nan 0.000 0.513 37 E N 2.581 122.667 120.200 -0.190 0.000 2.513 37 E HA -0.333 4.015 4.350 -0.002 0.000 0.257 37 E C 0.779 177.282 176.600 -0.162 0.000 1.098 37 E CA 0.755 57.004 56.400 -0.253 0.000 0.752 37 E CB -0.780 28.611 29.700 -0.514 0.000 1.324 37 E HN 0.691 nan 8.360 nan 0.000 0.403 38 E N -0.093 120.042 120.200 -0.108 0.000 2.112 38 E HA -0.042 4.307 4.350 -0.002 0.000 0.190 38 E C 0.008 176.231 176.600 -0.628 0.000 0.979 38 E CA 1.378 57.537 56.400 -0.402 0.000 0.814 38 E CB 0.310 29.724 29.700 -0.477 0.000 0.762 38 E HN 0.385 nan 8.360 nan 0.000 0.460 39 W N 0.457 121.759 121.300 0.002 0.000 2.689 39 W HA 0.519 5.178 4.660 -0.002 0.000 0.340 39 W C -0.425 176.094 176.519 -0.000 0.000 1.060 39 W CA -0.942 56.406 57.345 0.005 0.000 1.218 39 W CB 1.078 30.546 29.460 0.013 0.000 1.410 39 W HN -0.390 nan 8.180 nan 0.000 0.528 40 K N 1.303 121.847 120.400 0.241 0.000 2.182 40 K HA 0.609 4.928 4.320 -0.002 0.000 0.262 40 K C -1.016 175.682 176.600 0.164 0.000 0.957 40 K CA -1.017 55.361 56.287 0.153 0.000 0.842 40 K CB 2.109 34.670 32.500 0.103 0.000 1.099 40 K HN 0.201 nan 8.250 nan 0.000 0.438 41 V N 4.622 124.620 119.914 0.140 0.000 2.350 41 V HA 0.219 4.338 4.120 -0.002 0.000 0.276 41 V C -2.093 174.119 176.094 0.196 0.000 1.028 41 V CA -1.699 60.681 62.300 0.134 0.000 0.860 41 V CB 0.752 32.628 31.823 0.088 0.000 0.990 41 V HN 0.677 nan 8.190 nan 0.000 0.453 42 P HA 0.526 nan 4.420 nan 0.000 0.279 42 P C -1.304 176.123 177.300 0.212 0.000 1.239 42 P CA -0.140 63.044 63.100 0.139 0.000 0.789 42 P CB 0.404 32.143 31.700 0.065 0.000 0.933 43 Y N -1.679 118.628 120.300 0.011 0.000 2.624 43 Y HA 0.666 5.215 4.550 -0.003 0.000 0.334 43 Y C -1.228 174.676 175.900 0.006 0.000 1.155 43 Y CA -1.186 56.918 58.100 0.007 0.000 1.046 43 Y CB 0.728 39.192 38.460 0.006 0.000 1.316 43 Y HN 0.314 nan 8.280 nan 0.000 0.457 44 S N 2.061 117.746 115.700 -0.026 0.000 2.472 44 S HA 0.364 4.833 4.470 -0.002 0.000 0.303 44 S C -1.061 173.547 174.600 0.015 0.000 1.099 44 S CA -0.965 57.165 58.200 -0.117 0.000 1.077 44 S CB 1.463 64.636 63.200 -0.044 0.000 1.031 44 S HN 0.742 nan 8.310 nan 0.000 0.487 45 N N 3.330 121.999 118.700 -0.051 0.000 2.406 45 N HA 0.035 4.774 4.740 -0.002 0.000 0.251 45 N C -0.720 174.817 175.510 0.045 0.000 1.069 45 N CA -0.317 52.777 53.050 0.074 0.000 0.947 45 N CB 0.414 38.932 38.487 0.052 0.000 1.111 45 N HN 0.784 nan 8.380 nan 0.000 0.497 46 N N 3.275 122.013 118.700 0.064 0.000 2.421 46 N HA -0.005 4.734 4.740 -0.002 0.000 0.260 46 N C -0.576 174.960 175.510 0.043 0.000 1.173 46 N CA 0.053 53.127 53.050 0.040 0.000 0.960 46 N CB 0.524 39.035 38.487 0.040 0.000 1.273 46 N HN 0.498 nan 8.380 nan 0.000 0.497 47 Q N 1.261 121.079 119.800 0.031 0.000 2.235 47 Q HA 0.195 4.534 4.340 -0.002 0.000 0.250 47 Q C -0.407 175.615 176.000 0.037 0.000 0.909 47 Q CA -0.309 55.518 55.803 0.039 0.000 0.910 47 Q CB 1.698 30.453 28.738 0.028 0.000 1.223 47 Q HN 0.498 nan 8.270 nan 0.000 0.432 48 Q N 2.395 122.239 119.800 0.072 0.000 2.431 48 Q HA 0.220 4.559 4.340 -0.002 0.000 0.249 48 Q C -0.950 175.128 176.000 0.129 0.000 1.025 48 Q CA -0.400 55.449 55.803 0.076 0.000 0.835 48 Q CB 1.040 29.901 28.738 0.204 0.000 1.207 48 Q HN 0.436 nan 8.270 nan 0.000 0.490 49 N N 2.000 120.711 118.700 0.018 0.000 2.487 49 N HA 0.207 4.945 4.740 -0.002 0.000 0.292 49 N C -1.621 173.883 175.510 -0.011 0.000 1.108 49 N CA -0.094 52.995 53.050 0.066 0.000 0.956 49 N CB 0.735 39.233 38.487 0.019 0.000 1.176 49 N HN 0.381 nan 8.380 nan 0.000 0.484 50 Y N 0.789 121.086 120.300 -0.005 0.000 2.526 50 Y HA 0.291 4.840 4.550 -0.001 0.000 0.328 50 Y C 0.267 176.148 175.900 -0.032 0.000 0.995 50 Y CA -0.448 57.645 58.100 -0.012 0.000 1.304 50 Y CB 1.074 39.524 38.460 -0.018 0.000 1.096 50 Y HN 0.306 nan 8.280 nan 0.000 0.499 51 S N 1.408 117.126 115.700 0.029 0.000 2.652 51 S HA 0.640 5.108 4.470 -0.002 0.000 0.270 51 S C -0.157 174.338 174.600 -0.175 0.000 1.243 51 S CA -0.777 57.388 58.200 -0.059 0.000 0.999 51 S CB 0.982 64.177 63.200 -0.009 0.000 0.973 51 S HN 0.593 nan 8.310 nan 0.000 0.544 52 S N 1.417 116.888 115.700 -0.381 0.000 2.513 52 S HA 0.730 5.199 4.470 -0.002 0.000 0.299 52 S C -1.190 172.986 174.600 -0.707 0.000 1.087 52 S CA -0.827 57.165 58.200 -0.348 0.000 1.012 52 S CB 1.075 64.196 63.200 -0.132 0.000 1.044 52 S HN 0.757 nan 8.310 nan 0.000 0.485 53 H N 0.381 119.474 119.070 0.037 0.000 2.943 53 H HA 0.658 5.213 4.556 -0.002 0.000 0.323 53 H C -0.460 174.897 175.328 0.048 0.000 1.296 53 H CA -0.557 55.513 56.048 0.036 0.000 1.155 53 H CB 1.456 31.235 29.762 0.029 0.000 1.882 53 H HN 0.894 nan 8.280 nan 0.000 0.553 54 T N -1.703 112.969 114.554 0.196 0.000 2.912 54 T HA 0.485 4.834 4.350 -0.002 0.000 0.288 54 T C -1.227 173.576 174.700 0.172 0.000 1.030 54 T CA -0.773 61.406 62.100 0.132 0.000 1.020 54 T CB 1.991 70.904 68.868 0.076 0.000 1.056 54 T HN 0.477 nan 8.240 nan 0.000 0.480 55 Y N 1.017 121.298 120.300 -0.032 0.000 2.338 55 Y HA 0.538 5.087 4.550 -0.002 0.000 0.333 55 Y C -0.775 175.072 175.900 -0.087 0.000 0.968 55 Y CA -0.853 57.212 58.100 -0.059 0.000 1.123 55 Y CB 1.903 40.308 38.460 -0.090 0.000 1.165 55 Y HN 0.859 nan 8.280 nan 0.000 0.452 56 T N 9.072 123.336 114.554 -0.483 0.000 2.947 56 T HA 0.351 4.700 4.350 -0.002 0.000 0.337 56 T C -2.646 171.680 174.700 -0.623 0.000 1.139 56 T CA -1.303 60.529 62.100 -0.446 0.000 0.992 56 T CB 0.653 69.387 68.868 -0.223 0.000 1.043 56 T HN 0.419 nan 8.240 nan 0.000 0.498 57 P HA 0.123 nan 4.420 nan 0.000 0.267 57 P C 0.713 177.903 177.300 -0.183 0.000 1.200 57 P CA -0.247 62.650 63.100 -0.340 0.000 0.772 57 P CB 0.693 32.384 31.700 -0.015 0.000 0.855 58 D N 1.047 121.335 120.400 -0.187 0.000 2.097 58 D HA -0.059 4.580 4.640 -0.002 0.000 0.195 58 D C 0.331 176.272 176.300 -0.598 0.000 0.989 58 D CA 1.729 55.477 54.000 -0.421 0.000 0.827 58 D CB -0.017 40.500 40.800 -0.471 0.000 0.966 58 D HN 0.319 nan 8.370 nan 0.000 0.456 59 F N -0.739 119.234 119.950 0.038 0.000 2.599 59 F HA 0.407 4.932 4.527 -0.003 0.000 0.311 59 F C -0.472 175.323 175.800 -0.008 0.000 1.076 59 F CA -1.234 56.778 58.000 0.021 0.000 0.937 59 F CB 1.751 40.761 39.000 0.016 0.000 1.282 59 F HN -0.345 nan 8.300 nan 0.000 0.460 60 L N 3.950 125.237 121.223 0.108 0.000 2.345 60 L HA 0.573 4.912 4.340 -0.002 0.000 0.274 60 L C -1.229 175.577 176.870 -0.107 0.000 0.999 60 L CA -0.499 54.223 54.840 -0.197 0.000 0.849 60 L CB 0.814 42.693 42.059 -0.300 0.000 1.220 60 L HN 0.531 nan 8.230 nan 0.000 0.422 61 L N 6.493 127.642 121.223 -0.124 0.000 2.436 61 L HA 0.321 4.659 4.340 -0.002 0.000 0.265 61 L C -1.137 175.687 176.870 -0.077 0.000 1.168 61 L CA -1.517 53.284 54.840 -0.065 0.000 0.815 61 L CB 0.323 42.357 42.059 -0.041 0.000 1.109 61 L HN 0.465 nan 8.230 nan 0.000 0.462 62 P HA -0.136 nan 4.420 nan 0.000 0.223 62 P C 0.545 177.833 177.300 -0.020 0.000 1.144 62 P CA 0.979 64.067 63.100 -0.019 0.000 0.783 62 P CB -0.007 31.688 31.700 -0.008 0.000 0.771 63 N N -1.820 116.860 118.700 -0.035 0.000 2.353 63 N HA 0.109 4.847 4.740 -0.002 0.000 0.185 63 N C 1.250 176.725 175.510 -0.058 0.000 1.098 63 N CA 0.797 53.828 53.050 -0.032 0.000 0.872 63 N CB -0.623 37.852 38.487 -0.020 0.000 0.970 63 N HN 0.159 nan 8.380 nan 0.000 0.467 64 G N -0.193 108.541 108.800 -0.109 0.000 2.201 64 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.212 64 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.212 64 G C -0.254 174.504 174.900 -0.236 0.000 0.994 64 G CA -0.121 44.876 45.100 -0.171 0.000 0.644 64 G HN 0.309 nan 8.290 nan 0.000 0.508 65 I N 1.552 122.009 120.570 -0.187 0.000 2.496 65 I HA 0.419 4.588 4.170 -0.002 0.000 0.285 65 I C 0.252 176.250 176.117 -0.198 0.000 1.080 65 I CA -0.423 60.788 61.300 -0.148 0.000 1.404 65 I CB 0.407 38.323 38.000 -0.141 0.000 1.403 65 I HN 0.011 nan 8.210 nan 0.000 0.539 66 F N 5.643 125.577 119.950 -0.027 0.000 2.404 66 F HA 0.513 5.039 4.527 -0.003 0.000 0.339 66 F C 0.151 175.974 175.800 0.039 0.000 1.105 66 F CA -0.450 57.562 58.000 0.019 0.000 1.087 66 F CB 1.426 40.426 39.000 0.001 0.000 1.143 66 F HN 0.022 nan 8.300 nan 0.000 0.491 67 V N 2.293 122.379 119.914 0.286 0.000 2.709 67 V HA 0.449 4.567 4.120 -0.002 0.000 0.308 67 V C -1.098 175.168 176.094 0.288 0.000 1.062 67 V CA -0.734 61.731 62.300 0.276 0.000 0.901 67 V CB 2.135 34.145 31.823 0.311 0.000 1.003 67 V HN 0.659 nan 8.190 nan 0.000 0.425 68 E N 2.448 122.769 120.200 0.203 0.000 2.191 68 E HA 0.562 4.910 4.350 -0.002 0.000 0.263 68 E C -0.232 176.396 176.600 0.046 0.000 0.881 68 E CA -0.390 56.077 56.400 0.111 0.000 0.757 68 E CB 1.732 31.515 29.700 0.138 0.000 1.147 68 E HN 0.836 nan 8.360 nan 0.000 0.414 69 T N 1.766 116.361 114.554 0.069 0.000 2.904 69 T HA 0.628 4.977 4.350 -0.002 0.000 0.290 69 T C -0.193 174.450 174.700 -0.094 0.000 1.018 69 T CA -0.759 61.355 62.100 0.022 0.000 1.075 69 T CB 1.045 69.985 68.868 0.120 0.000 0.986 69 T HN 0.286 nan 8.240 nan 0.000 0.523 70 K N 0.884 121.182 120.400 -0.170 0.000 2.651 70 K HA 0.522 4.841 4.320 -0.002 0.000 0.259 70 K C 0.537 177.127 176.600 -0.016 0.000 1.017 70 K CA -0.066 56.111 56.287 -0.182 0.000 0.897 70 K CB 0.982 33.161 32.500 -0.536 0.000 1.262 70 K HN 0.763 nan 8.250 nan 0.000 0.460 71 G N 2.669 111.515 108.800 0.076 0.000 2.607 71 G HA2 0.032 3.990 3.960 -0.002 0.000 0.215 71 G HA3 0.032 3.990 3.960 -0.002 0.000 0.215 71 G C -0.537 174.524 174.900 0.269 0.000 1.275 71 G CA 0.179 45.373 45.100 0.156 0.000 0.842 71 G HN 0.417 nan 8.290 nan 0.000 0.555 72 L N -0.081 121.277 121.223 0.225 0.000 2.292 72 L HA 0.568 4.906 4.340 -0.002 0.000 0.284 72 L C -1.422 175.622 176.870 0.290 0.000 1.065 72 L CA -1.049 53.966 54.840 0.292 0.000 0.806 72 L CB 1.370 43.536 42.059 0.178 0.000 1.175 72 L HN 0.277 nan 8.230 nan 0.000 0.431 73 W N 6.111 127.403 121.300 -0.013 0.000 2.318 73 W HA 0.417 5.076 4.660 -0.003 0.000 0.315 73 W C -0.100 176.268 176.519 -0.252 0.000 1.033 73 W CA -0.728 56.425 57.345 -0.319 0.000 1.275 73 W CB 0.786 29.681 29.460 -0.941 0.000 1.250 73 W HN 0.518 nan 8.180 nan 0.000 0.421 74 E N 1.357 121.488 120.200 -0.115 0.000 2.385 74 E HA 0.043 4.392 4.350 -0.002 0.000 0.254 74 E C 0.981 177.323 176.600 -0.431 0.000 1.228 74 E CA -0.070 56.197 56.400 -0.223 0.000 0.956 74 E CB 1.100 30.736 29.700 -0.106 0.000 1.116 74 E HN 0.347 nan 8.360 nan 0.000 0.507 75 S N 0.201 115.720 115.700 -0.302 0.000 2.357 75 S HA -0.136 4.332 4.470 -0.002 0.000 0.221 75 S C 1.193 175.622 174.600 -0.285 0.000 1.031 75 S CA 1.270 59.291 58.200 -0.298 0.000 0.982 75 S CB -0.097 63.043 63.200 -0.101 0.000 0.853 75 S HN 0.350 nan 8.310 nan 0.000 0.458 76 D N 1.267 121.554 120.400 -0.188 0.000 2.106 76 D HA -0.148 4.490 4.640 -0.002 0.000 0.191 76 D C 1.665 177.853 176.300 -0.186 0.000 0.997 76 D CA 1.364 55.273 54.000 -0.151 0.000 0.834 76 D CB -0.663 40.076 40.800 -0.102 0.000 0.956 76 D HN 0.404 nan 8.370 nan 0.000 0.448 77 D N 0.492 120.775 120.400 -0.195 0.000 2.133 77 D HA -0.169 4.469 4.640 -0.002 0.000 0.192 77 D C 2.214 178.350 176.300 -0.273 0.000 1.001 77 D CA 0.929 54.842 54.000 -0.146 0.000 0.844 77 D CB 0.010 40.770 40.800 -0.067 0.000 0.944 77 D HN 0.210 nan 8.370 nan 0.000 0.447 78 R N 0.423 120.519 120.500 -0.673 0.000 2.070 78 R HA -0.089 4.249 4.340 -0.002 0.000 0.232 78 R C 2.502 178.634 176.300 -0.279 0.000 1.138 78 R CA 1.103 56.737 56.100 -0.777 0.000 0.936 78 R CB -0.198 29.348 30.300 -1.257 0.000 0.839 78 R HN 0.161 nan 8.270 nan 0.000 0.429 79 K N 0.838 121.099 120.400 -0.232 0.000 2.059 79 K HA -0.235 4.083 4.320 -0.002 0.000 0.212 79 K C 2.182 178.730 176.600 -0.086 0.000 1.050 79 K CA 1.595 57.813 56.287 -0.115 0.000 0.927 79 K CB -0.166 32.272 32.500 -0.104 0.000 0.714 79 K HN 0.100 nan 8.250 nan 0.000 0.447 80 K N 0.304 120.636 120.400 -0.113 0.000 2.009 80 K HA -0.261 4.057 4.320 -0.002 0.000 0.210 80 K C 2.093 178.589 176.600 -0.174 0.000 1.049 80 K CA 1.958 58.164 56.287 -0.135 0.000 0.929 80 K CB -0.225 32.184 32.500 -0.151 0.000 0.714 80 K HN 0.262 nan 8.250 nan 0.000 0.440 81 H N 0.024 118.967 119.070 -0.213 0.000 2.422 81 H HA -0.056 4.499 4.556 -0.002 0.000 0.298 81 H C 1.898 177.180 175.328 -0.077 0.000 1.098 81 H CA 1.621 57.566 56.048 -0.172 0.000 1.315 81 H CB 0.126 29.928 29.762 0.067 0.000 1.382 81 H HN 0.161 nan 8.280 nan 0.000 0.523 82 L N -0.466 120.822 121.223 0.109 0.000 2.179 82 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 82 L C 2.205 179.093 176.870 0.031 0.000 1.096 82 L CA 0.427 55.315 54.840 0.080 0.000 0.779 82 L CB -0.172 41.898 42.059 0.019 0.000 0.922 82 L HN 0.319 nan 8.230 nan 0.000 0.443 83 L N -0.193 121.022 121.223 -0.012 0.000 2.017 83 L HA -0.238 4.101 4.340 -0.002 0.000 0.208 83 L C 2.485 179.350 176.870 -0.007 0.000 1.073 83 L CA 1.471 56.306 54.840 -0.009 0.000 0.745 83 L CB -0.433 41.614 42.059 -0.019 0.000 0.894 83 L HN 0.200 nan 8.230 nan 0.000 0.432 84 I N -0.659 119.880 120.570 -0.052 0.000 2.208 84 I HA -0.311 3.857 4.170 -0.002 0.000 0.245 84 I C 2.732 178.854 176.117 0.009 0.000 1.097 84 I CA 1.276 62.556 61.300 -0.033 0.000 1.363 84 I CB -0.460 37.420 38.000 -0.199 0.000 1.051 84 I HN 0.214 nan 8.210 nan 0.000 0.413 85 R N 0.636 121.139 120.500 0.006 0.000 2.105 85 R HA -0.178 4.161 4.340 -0.002 0.000 0.239 85 R C 2.185 178.516 176.300 0.051 0.000 1.135 85 R CA 1.504 57.640 56.100 0.060 0.000 0.967 85 R CB -0.222 30.152 30.300 0.123 0.000 0.861 85 R HN 0.510 nan 8.270 nan 0.000 0.442 86 E N 0.325 120.546 120.200 0.036 0.000 2.051 86 E HA -0.159 4.190 4.350 -0.002 0.000 0.189 86 E C 2.010 178.599 176.600 -0.019 0.000 0.979 86 E CA 0.837 57.248 56.400 0.018 0.000 0.803 86 E CB 0.089 29.802 29.700 0.022 0.000 0.761 86 E HN 0.361 nan 8.360 nan 0.000 0.451 87 Q N -0.424 119.351 119.800 -0.041 0.000 2.369 87 Q HA -0.045 4.293 4.340 -0.002 0.000 0.206 87 Q C 0.183 175.972 176.000 -0.351 0.000 0.963 87 Q CA 0.707 56.413 55.803 -0.162 0.000 0.894 87 Q CB 0.340 29.000 28.738 -0.130 0.000 0.965 87 Q HN 0.250 nan 8.270 nan 0.000 0.475 88 H N -0.757 118.296 119.070 -0.027 0.000 2.490 88 H HA 0.127 4.681 4.556 -0.003 0.000 0.230 88 H C -1.919 173.391 175.328 -0.030 0.000 1.417 88 H CA -1.511 54.514 56.048 -0.038 0.000 1.449 88 H CB 1.222 30.943 29.762 -0.067 0.000 1.649 88 H HN 0.107 nan 8.280 nan 0.000 0.519 89 P HA -0.176 nan 4.420 nan 0.000 0.218 89 P C 1.488 178.818 177.300 0.051 0.000 1.149 89 P CA 1.081 64.212 63.100 0.051 0.000 0.817 89 P CB 0.501 32.218 31.700 0.028 0.000 0.785 90 E N 1.133 121.365 120.200 0.054 0.000 2.160 90 E HA -0.143 4.205 4.350 -0.002 0.000 0.195 90 E C 0.848 177.470 176.600 0.037 0.000 0.991 90 E CA 0.601 57.025 56.400 0.039 0.000 0.810 90 E CB -1.193 28.529 29.700 0.037 0.000 0.742 90 E HN 0.323 nan 8.360 nan 0.000 0.466 91 L N 2.374 123.617 121.223 0.033 0.000 2.367 91 L HA 0.158 4.497 4.340 -0.002 0.000 0.275 91 L C 0.352 177.257 176.870 0.060 0.000 1.129 91 L CA -0.335 54.516 54.840 0.019 0.000 0.839 91 L CB 0.420 42.392 42.059 -0.145 0.000 1.133 91 L HN -0.076 nan 8.230 nan 0.000 0.453 92 D N 5.172 125.653 120.400 0.136 0.000 2.456 92 D HA 0.363 5.001 4.640 -0.002 0.000 0.219 92 D C -0.532 175.861 176.300 0.155 0.000 1.126 92 D CA -0.205 53.855 54.000 0.099 0.000 0.890 92 D CB 0.493 41.317 40.800 0.040 0.000 1.025 92 D HN 0.280 nan 8.370 nan 0.000 0.511 93 I N 4.041 124.686 120.570 0.125 0.000 2.362 93 I HA 0.401 4.569 4.170 -0.002 0.000 0.289 93 I C 0.503 176.731 176.117 0.185 0.000 0.994 93 I CA -0.734 60.669 61.300 0.173 0.000 1.158 93 I CB 1.341 39.407 38.000 0.111 0.000 1.315 93 I HN 0.029 nan 8.210 nan 0.000 0.451 94 R N 6.255 126.820 120.500 0.110 0.000 2.807 94 R HA 0.729 5.067 4.340 -0.002 0.000 0.276 94 R C -1.072 175.313 176.300 0.142 0.000 0.979 94 R CA -0.952 55.175 56.100 0.045 0.000 0.928 94 R CB 2.651 32.706 30.300 -0.407 0.000 1.191 94 R HN 0.483 nan 8.270 nan 0.000 0.471 95 I N 1.243 121.889 120.570 0.127 0.000 2.525 95 I HA 0.403 4.571 4.170 -0.002 0.000 0.301 95 I C -0.416 175.683 176.117 -0.030 0.000 0.992 95 I CA -1.184 60.033 61.300 -0.139 0.000 1.162 95 I CB 2.055 39.628 38.000 -0.712 0.000 1.332 95 I HN 0.152 nan 8.210 nan 0.000 0.458 96 V N 5.778 125.575 119.914 -0.194 0.000 2.409 96 V HA 0.383 4.501 4.120 -0.002 0.000 0.290 96 V C -0.533 175.452 176.094 -0.183 0.000 1.017 96 V CA -0.447 61.833 62.300 -0.034 0.000 0.841 96 V CB 1.048 32.901 31.823 0.050 0.000 1.003 96 V HN 0.378 nan 8.190 nan 0.000 0.426 97 F N 1.763 121.759 119.950 0.076 0.000 2.403 97 F HA 0.393 4.920 4.527 0.000 0.000 0.326 97 F C 1.763 177.606 175.800 0.072 0.000 1.081 97 F CA -0.207 57.830 58.000 0.061 0.000 1.041 97 F CB 1.538 40.608 39.000 0.117 0.000 1.234 97 F HN 0.394 nan 8.300 nan 0.000 0.503 98 S N -0.152 115.711 115.700 0.272 0.000 2.402 98 S HA -0.091 4.378 4.470 -0.002 0.000 0.229 98 S C 0.532 175.228 174.600 0.159 0.000 1.021 98 S CA 1.176 59.475 58.200 0.165 0.000 0.974 98 S CB -0.096 63.185 63.200 0.135 0.000 0.800 98 S HN 0.502 nan 8.310 nan 0.000 0.484 99 S N 0.149 115.973 115.700 0.208 0.000 2.614 99 S HA 0.275 4.743 4.470 -0.002 0.000 0.259 99 S C 0.566 175.193 174.600 0.045 0.000 1.118 99 S CA -0.334 57.929 58.200 0.104 0.000 1.065 99 S CB 1.080 64.291 63.200 0.019 0.000 1.121 99 S HN 0.232 nan 8.310 nan 0.000 0.458 100 S N 4.297 120.019 115.700 0.037 0.000 2.515 100 S HA 0.030 4.499 4.470 -0.002 0.000 0.231 100 S C 1.341 175.825 174.600 -0.194 0.000 0.987 100 S CA -0.058 58.027 58.200 -0.192 0.000 0.936 100 S CB -0.279 62.966 63.200 0.074 0.000 0.766 100 S HN 0.775 nan 8.310 nan 0.000 0.528 101 R N 1.252 121.681 120.500 -0.117 0.000 2.323 101 R HA 0.123 4.461 4.340 -0.002 0.000 0.198 101 R C 0.000 176.167 176.300 -0.222 0.000 0.988 101 R CA 0.339 56.368 56.100 -0.118 0.000 1.041 101 R CB -0.568 29.698 30.300 -0.057 0.000 0.926 101 R HN 0.309 nan 8.270 nan 0.000 0.476 102 T N 1.997 116.303 114.554 -0.413 0.000 2.913 102 T HA 0.115 4.463 4.350 -0.002 0.000 0.297 102 T C 0.412 174.702 174.700 -0.683 0.000 1.029 102 T CA -0.168 61.570 62.100 -0.604 0.000 1.104 102 T CB 1.168 69.505 68.868 -0.884 0.000 0.964 102 T HN -0.100 nan 8.240 nan 0.000 0.532 103 K N 2.720 122.875 120.400 -0.409 0.000 2.144 103 K HA 0.302 4.621 4.320 -0.002 0.000 0.270 103 K C 1.435 177.927 176.600 -0.180 0.000 1.005 103 K CA -0.453 55.704 56.287 -0.217 0.000 0.932 103 K CB 1.033 33.479 32.500 -0.091 0.000 1.021 103 K HN 0.487 nan 8.250 nan 0.000 0.462 104 L N 0.911 122.115 121.223 -0.032 0.000 2.131 104 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 104 L C 0.208 176.788 176.870 -0.482 0.000 1.092 104 L CA 1.418 56.192 54.840 -0.109 0.000 0.759 104 L CB -0.316 41.722 42.059 -0.035 0.000 0.903 104 L HN 0.472 nan 8.230 nan 0.000 0.435 105 Y N -1.622 118.688 120.300 0.016 0.000 2.597 105 Y HA 0.278 4.827 4.550 -0.001 0.000 0.340 105 Y C -0.016 175.880 175.900 -0.006 0.000 1.097 105 Y CA -1.631 56.472 58.100 0.005 0.000 1.037 105 Y CB 1.195 39.655 38.460 0.000 0.000 1.305 105 Y HN -0.197 nan 8.280 nan 0.000 0.463 106 K N 1.032 121.523 120.400 0.153 0.000 2.491 106 K HA 0.266 4.584 4.320 -0.002 0.000 0.279 106 K C 1.023 177.668 176.600 0.075 0.000 1.026 106 K CA 1.519 57.853 56.287 0.078 0.000 1.070 106 K CB -0.241 32.300 32.500 0.068 0.000 0.887 106 K HN 1.012 nan 8.250 nan 0.000 0.481 107 G N 2.171 110.996 108.800 0.043 0.000 2.234 107 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.260 107 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.260 107 G C 0.174 175.099 174.900 0.042 0.000 0.987 107 G CA 0.469 45.589 45.100 0.034 0.000 0.625 107 G HN 0.813 nan 8.290 nan 0.000 0.532 108 S N 2.021 117.763 115.700 0.071 0.000 2.525 108 S HA 0.395 4.864 4.470 -0.002 0.000 0.285 108 S C 0.212 174.843 174.600 0.051 0.000 1.283 108 S CA -0.090 58.160 58.200 0.084 0.000 1.072 108 S CB 1.214 64.505 63.200 0.152 0.000 0.867 108 S HN 0.287 nan 8.310 nan 0.000 0.492 109 P HA 0.005 nan 4.420 nan 0.000 0.220 109 P C 0.215 177.538 177.300 0.038 0.000 1.152 109 P CA 0.539 63.659 63.100 0.033 0.000 0.812 109 P CB -0.428 31.290 31.700 0.031 0.000 0.792 110 T N 1.731 116.324 114.554 0.065 0.000 2.870 110 T HA 0.273 4.622 4.350 -0.002 0.000 0.300 110 T C 0.734 175.477 174.700 0.072 0.000 0.989 110 T CA -0.078 62.075 62.100 0.088 0.000 1.139 110 T CB 0.274 69.227 68.868 0.141 0.000 0.920 110 T HN 0.186 nan 8.240 nan 0.000 0.537 111 S N 2.661 118.397 115.700 0.061 0.000 2.664 111 S HA 0.446 4.914 4.470 -0.002 0.000 0.304 111 S C 0.886 175.553 174.600 0.112 0.000 1.099 111 S CA -1.069 57.131 58.200 0.001 0.000 1.003 111 S CB 0.871 64.029 63.200 -0.069 0.000 1.092 111 S HN 0.694 nan 8.310 nan 0.000 0.525 112 Y N 1.083 121.299 120.300 -0.141 0.000 2.002 112 Y HA -0.238 4.310 4.550 -0.003 0.000 0.268 112 Y C 2.842 178.520 175.900 -0.370 0.000 1.177 112 Y CA 0.996 58.959 58.100 -0.228 0.000 1.111 112 Y CB -1.041 36.964 38.460 -0.758 0.000 0.952 112 Y HN 0.912 nan 8.280 nan 0.000 0.491 113 G N -0.204 108.317 108.800 -0.466 0.000 2.476 113 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.218 113 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.218 113 G C 1.269 175.988 174.900 -0.301 0.000 1.164 113 G CA 1.408 46.025 45.100 -0.806 0.000 0.768 113 G HN 0.469 nan 8.290 nan 0.000 0.560 114 E N -0.500 119.675 120.200 -0.042 0.000 2.058 114 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 114 E C 2.081 178.740 176.600 0.099 0.000 0.997 114 E CA 0.975 57.406 56.400 0.052 0.000 0.801 114 E CB -0.273 29.470 29.700 0.072 0.000 0.746 114 E HN 0.498 nan 8.360 nan 0.000 0.450 115 F N 1.221 121.196 119.950 0.042 0.000 2.069 115 F HA -0.280 4.244 4.527 -0.005 0.000 0.298 115 F C 2.241 178.180 175.800 0.231 0.000 1.113 115 F CA 1.588 59.682 58.000 0.157 0.000 1.214 115 F CB -0.287 38.814 39.000 0.168 0.000 0.978 115 F HN 0.053 nan 8.300 nan 0.000 0.474 116 C N -0.001 119.485 119.300 0.311 0.000 2.435 116 C HA -0.120 4.338 4.460 -0.002 0.000 0.279 116 C C 2.550 177.619 174.990 0.132 0.000 1.321 116 C CA 1.039 60.184 59.018 0.211 0.000 1.752 116 C CB -1.263 26.493 27.740 0.027 0.000 1.959 116 C HN 0.542 nan 8.230 nan 0.000 0.500 117 E N 1.536 121.787 120.200 0.086 0.000 2.072 117 E HA -0.160 4.188 4.350 -0.002 0.000 0.191 117 E C 2.233 178.851 176.600 0.030 0.000 0.985 117 E CA 1.093 57.580 56.400 0.145 0.000 0.801 117 E CB -0.302 29.494 29.700 0.160 0.000 0.750 117 E HN 0.536 nan 8.360 nan 0.000 0.452 118 K N -0.815 119.546 120.400 -0.066 0.000 2.280 118 K HA -0.168 4.150 4.320 -0.002 0.000 0.202 118 K C 0.582 176.922 176.600 -0.433 0.000 1.047 118 K CA 1.335 57.474 56.287 -0.247 0.000 0.942 118 K CB -0.067 32.228 32.500 -0.341 0.000 0.739 118 K HN 0.294 nan 8.250 nan 0.000 0.457 119 H N -1.963 116.982 119.070 -0.207 0.000 2.672 119 H HA 0.230 4.783 4.556 -0.005 0.000 0.277 119 H C 0.474 175.789 175.328 -0.023 0.000 1.074 119 H CA 0.444 56.398 56.048 -0.157 0.000 1.173 119 H CB 1.441 31.046 29.762 -0.262 0.000 1.558 119 H HN 0.360 nan 8.280 nan 0.000 0.539 120 G N 1.292 110.154 108.800 0.104 0.000 2.198 120 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.257 120 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.257 120 G C -0.087 174.916 174.900 0.172 0.000 1.042 120 G CA 0.008 45.184 45.100 0.126 0.000 0.791 120 G HN 0.376 nan 8.290 nan 0.000 0.502 121 I N 0.974 121.675 120.570 0.218 0.000 2.291 121 I HA 0.216 4.384 4.170 -0.002 0.000 0.290 121 I C 0.847 177.187 176.117 0.371 0.000 1.050 121 I CA -0.593 60.851 61.300 0.241 0.000 1.245 121 I CB 0.838 38.948 38.000 0.183 0.000 1.405 121 I HN 0.011 nan 8.210 nan 0.000 0.478 122 K N 7.257 127.828 120.400 0.285 0.000 2.448 122 K HA 0.359 4.677 4.320 -0.002 0.000 0.278 122 K C -0.589 176.310 176.600 0.498 0.000 1.009 122 K CA 0.346 56.823 56.287 0.317 0.000 0.995 122 K CB 0.549 33.089 32.500 0.066 0.000 0.917 122 K HN 0.482 nan 8.250 nan 0.000 0.481 123 F N -0.923 119.285 119.950 0.429 0.000 2.923 123 F HA 0.814 5.342 4.527 0.001 0.000 0.323 123 F C -1.207 174.874 175.800 0.470 0.000 1.189 123 F CA -1.175 57.131 58.000 0.509 0.000 0.930 123 F CB 1.128 40.439 39.000 0.519 0.000 1.414 123 F HN 0.508 nan 8.300 nan 0.000 0.496 124 A N -0.097 122.914 122.820 0.318 0.000 2.511 124 A HA 0.559 4.878 4.320 -0.002 0.000 0.293 124 A C -2.370 175.319 177.584 0.175 0.000 1.098 124 A CA -0.835 51.174 52.037 -0.047 0.000 0.643 124 A CB 1.195 19.916 19.000 -0.464 0.000 1.302 124 A HN 0.782 nan 8.150 nan 0.000 0.446 125 D N 0.278 120.696 120.400 0.029 0.000 2.256 125 D HA 0.491 5.130 4.640 -0.002 0.000 0.246 125 D C -0.021 176.282 176.300 0.004 0.000 1.042 125 D CA -0.197 53.854 54.000 0.085 0.000 0.841 125 D CB 1.773 42.620 40.800 0.079 0.000 1.223 125 D HN 0.638 nan 8.370 nan 0.000 0.470 126 K N -0.494 119.932 120.400 0.042 0.000 6.581 126 K HA -0.279 4.039 4.320 -0.002 0.000 0.456 126 K C -0.149 176.432 176.600 -0.031 0.000 0.402 126 K CA 1.371 57.664 56.287 0.010 0.000 1.893 126 K CB -0.584 31.913 32.500 -0.005 0.000 0.843 126 K HN 0.272 nan 8.250 nan 0.000 0.751 127 L N -0.313 120.858 121.223 -0.086 0.000 2.469 127 L HA 0.459 4.798 4.340 -0.002 0.000 0.256 127 L C -0.805 175.928 176.870 -0.229 0.000 1.006 127 L CA -0.519 54.243 54.840 -0.130 0.000 0.832 127 L CB 1.747 43.735 42.059 -0.119 0.000 1.421 127 L HN 0.111 nan 8.230 nan 0.000 0.410 128 I N 3.569 124.003 120.570 -0.225 0.000 2.581 128 I HA 0.092 4.260 4.170 -0.002 0.000 0.285 128 I C -1.799 174.081 176.117 -0.396 0.000 1.129 128 I CA -1.301 59.819 61.300 -0.300 0.000 1.397 128 I CB 0.220 38.158 38.000 -0.103 0.000 1.399 128 I HN 0.338 nan 8.210 nan 0.000 0.537 129 P HA -0.075 nan 4.420 nan 0.000 0.261 129 P C 0.526 177.643 177.300 -0.306 0.000 1.183 129 P CA 0.192 62.923 63.100 -0.614 0.000 0.761 129 P CB 0.887 31.933 31.700 -1.090 0.000 0.785 130 A N 4.564 127.278 122.820 -0.177 0.000 2.024 130 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 130 A C 1.911 179.484 177.584 -0.019 0.000 1.164 130 A CA 1.376 53.367 52.037 -0.077 0.000 0.643 130 A CB -0.648 18.312 19.000 -0.067 0.000 0.806 130 A HN 0.483 nan 8.150 nan 0.000 0.451 131 E N -0.714 119.464 120.200 -0.036 0.000 2.110 131 E HA -0.209 4.139 4.350 -0.002 0.000 0.193 131 E C 1.727 178.446 176.600 0.198 0.000 0.988 131 E CA 0.988 57.420 56.400 0.053 0.000 0.804 131 E CB -0.382 29.341 29.700 0.038 0.000 0.745 131 E HN 0.852 nan 8.360 nan 0.000 0.458 132 W N 1.228 122.508 121.300 -0.033 0.000 2.332 132 W HA -0.056 4.602 4.660 -0.004 0.000 0.321 132 W C 2.362 178.863 176.519 -0.031 0.000 1.219 132 W CA 0.409 57.737 57.345 -0.028 0.000 1.277 132 W CB -1.180 28.260 29.460 -0.033 0.000 1.161 132 W HN 0.024 nan 8.180 nan 0.000 0.476 133 I N 0.261 120.966 120.570 0.224 0.000 2.530 133 I HA -0.304 3.864 4.170 -0.002 0.000 0.257 133 I C 1.875 178.030 176.117 0.064 0.000 1.179 133 I CA 1.439 62.800 61.300 0.100 0.000 1.440 133 I CB -0.628 37.400 38.000 0.046 0.000 1.087 133 I HN 0.011 nan 8.210 nan 0.000 0.440 134 K N 0.598 121.041 120.400 0.072 0.000 2.400 134 K HA 0.079 4.398 4.320 -0.002 0.000 0.194 134 K C 0.303 176.930 176.600 0.044 0.000 1.033 134 K CA 0.063 56.377 56.287 0.045 0.000 1.021 134 K CB 0.107 32.629 32.500 0.036 0.000 0.808 134 K HN 0.375 nan 8.250 nan 0.000 0.505 135 E N 2.780 123.015 120.200 0.059 0.000 2.415 135 E HA 0.013 4.361 4.350 -0.002 0.000 0.262 135 E C -2.312 174.298 176.600 0.018 0.000 1.038 135 E CA -1.715 54.708 56.400 0.038 0.000 0.921 135 E CB 0.154 29.872 29.700 0.031 0.000 0.950 135 E HN 0.041 nan 8.360 nan 0.000 0.438 136 P HA -0.088 nan 4.420 nan 0.000 0.264 136 P C -0.516 176.784 177.300 -0.001 0.000 1.193 136 P CA 0.199 63.303 63.100 0.006 0.000 0.763 136 P CB 0.541 32.245 31.700 0.007 0.000 0.810 137 K N 3.779 124.179 120.400 -0.001 0.000 2.561 137 K HA -0.054 4.264 4.320 -0.002 0.000 0.280 137 K C 0.190 176.786 176.600 -0.006 0.000 0.975 137 K CA 0.380 56.664 56.287 -0.005 0.000 1.024 137 K CB 0.224 32.725 32.500 0.002 0.000 0.883 137 K HN 0.526 nan 8.250 nan 0.000 0.496 138 K N 2.397 122.789 120.400 -0.013 0.000 2.435 138 K HA 0.302 4.621 4.320 -0.002 0.000 0.251 138 K C -0.987 175.602 176.600 -0.017 0.000 0.954 138 K CA -1.016 55.263 56.287 -0.012 0.000 0.820 138 K CB 1.574 34.065 32.500 -0.015 0.000 1.292 138 K HN 0.309 nan 8.250 nan 0.000 0.436 139 E N 1.119 121.311 120.200 -0.014 0.000 2.404 139 E HA 0.145 4.494 4.350 -0.002 0.000 0.261 139 E C -0.448 176.106 176.600 -0.077 0.000 1.074 139 E CA -0.355 56.031 56.400 -0.024 0.000 0.917 139 E CB 1.195 30.889 29.700 -0.010 0.000 0.965 139 E HN 0.393 nan 8.360 nan 0.000 0.433 140 V N 3.742 123.552 119.914 -0.174 0.000 2.531 140 V HA 0.211 4.329 4.120 -0.002 0.000 0.301 140 V C -2.135 173.665 176.094 -0.490 0.000 1.034 140 V CA -1.527 60.552 62.300 -0.369 0.000 0.865 140 V CB 1.961 33.392 31.823 -0.654 0.000 0.995 140 V HN 0.557 nan 8.190 nan 0.000 0.424 141 P HA 0.191 nan 4.420 nan 0.000 0.237 141 P C 0.722 177.925 177.300 -0.161 0.000 1.788 141 P CA -0.050 62.955 63.100 -0.159 0.000 1.061 141 P CB -0.138 31.524 31.700 -0.063 0.000 1.967 142 F N 0.974 120.959 119.950 0.059 0.000 2.236 142 F HA -0.214 4.312 4.527 -0.002 0.000 0.302 142 F C 1.983 177.804 175.800 0.035 0.000 1.073 142 F CA 1.150 59.181 58.000 0.052 0.000 1.336 142 F CB -0.497 38.531 39.000 0.045 0.000 1.040 142 F HN 0.160 nan 8.300 nan 0.000 0.507 143 D N 0.390 120.891 120.400 0.169 0.000 2.087 143 D HA -0.173 4.466 4.640 -0.002 0.000 0.192 143 D C 2.143 178.491 176.300 0.081 0.000 0.993 143 D CA 1.084 55.149 54.000 0.110 0.000 0.828 143 D CB -0.576 40.272 40.800 0.080 0.000 0.968 143 D HN 0.249 nan 8.370 nan 0.000 0.448 144 R N 0.306 120.842 120.500 0.061 0.000 2.293 144 R HA 0.038 4.376 4.340 -0.002 0.000 0.219 144 R C 0.941 177.264 176.300 0.037 0.000 1.091 144 R CA 0.241 56.380 56.100 0.065 0.000 1.004 144 R CB -0.348 30.005 30.300 0.088 0.000 0.865 144 R HN 0.300 nan 8.270 nan 0.000 0.469 145 L N 0.694 121.938 121.223 0.035 0.000 2.352 145 L HA 0.328 4.666 4.340 -0.002 0.000 0.269 145 L C 0.387 177.297 176.870 0.067 0.000 1.034 145 L CA -0.581 54.274 54.840 0.024 0.000 0.806 145 L CB 1.251 43.344 42.059 0.057 0.000 1.244 145 L HN -0.190 nan 8.230 nan 0.000 0.447 146 K N 0.712 121.138 120.400 0.043 0.000 2.295 146 K HA 0.625 4.944 4.320 -0.002 0.000 0.239 146 K C -0.913 175.717 176.600 0.049 0.000 0.991 146 K CA -0.910 55.404 56.287 0.045 0.000 0.845 146 K CB 2.433 34.950 32.500 0.027 0.000 1.197 146 K HN 0.547 nan 8.250 nan 0.000 0.441 147 R N -0.107 120.416 120.500 0.038 0.000 2.943 147 R HA 0.433 4.771 4.340 -0.002 0.000 0.246 147 R C -0.714 175.592 176.300 0.011 0.000 1.201 147 R CA -1.089 55.028 56.100 0.029 0.000 1.056 147 R CB 0.340 30.651 30.300 0.019 0.000 1.243 147 R HN 0.317 nan 8.270 nan 0.000 0.498 148 K N 0.000 120.401 120.400 0.002 0.000 2.780 148 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 148 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 148 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543