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 2pyb_1_B DATA FIRST_RESID 11 DATA SEQUENCE DDLDAIQLKL QELLASLHIF YSNLRGIHWN IKDTNFFVIH KKTQKLYEYI DATA SEQUENCE EKIIDIVAER SRMLGYDSEF RYSEFMKKSF IKELDIESTS NFLPSMESIV DATA SEQUENCE CSLTEILKNI FGMRKLIDTA GDYGTANIMD DIMSDLEKHL WMHKALLENC DATA SEQUENCE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.322 176.300 0.036 0.000 2.045 11 D CA 0.000 54.001 54.000 0.002 0.000 0.868 11 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 12 D N 1.718 122.144 120.400 0.042 0.000 2.303 12 D HA -0.037 4.602 4.640 -0.001 0.000 0.233 12 D C 0.804 177.166 176.300 0.103 0.000 1.313 12 D CA 0.990 55.024 54.000 0.058 0.000 0.883 12 D CB 0.394 41.217 40.800 0.039 0.000 1.220 12 D HN 0.337 nan 8.370 nan 0.000 0.490 13 L N -0.080 121.195 121.223 0.087 0.000 3.487 13 L HA -0.218 4.122 4.340 -0.001 0.000 0.450 13 L C 0.231 177.171 176.870 0.118 0.000 1.290 13 L CA 0.694 55.586 54.840 0.088 0.000 0.874 13 L CB -1.117 40.998 42.059 0.093 0.000 1.804 13 L HN 0.678 nan 8.230 nan 0.000 0.831 14 D N -0.885 119.589 120.400 0.123 0.000 2.380 14 D HA 0.160 4.800 4.640 -0.001 0.000 0.212 14 D C 1.760 178.057 176.300 -0.004 0.000 1.021 14 D CA 0.953 55.047 54.000 0.156 0.000 0.884 14 D CB 0.356 41.279 40.800 0.205 0.000 1.001 14 D HN 0.435 nan 8.370 nan 0.000 0.506 15 A N 1.824 124.645 122.820 0.000 0.000 2.573 15 A HA -0.236 4.084 4.320 -0.001 0.000 0.211 15 A C 2.184 179.737 177.584 -0.052 0.000 1.231 15 A CA 2.570 54.596 52.037 -0.018 0.000 0.977 15 A CB -1.482 17.512 19.000 -0.010 0.000 0.761 15 A HN 0.408 nan 8.150 nan 0.000 0.549 16 I N -2.072 118.461 120.570 -0.060 0.000 2.850 16 I HA -0.194 3.975 4.170 -0.001 0.000 0.266 16 I C 2.273 178.314 176.117 -0.127 0.000 1.257 16 I CA 1.664 62.921 61.300 -0.072 0.000 1.465 16 I CB -0.793 37.175 38.000 -0.053 0.000 1.091 16 I HN 0.423 nan 8.210 nan 0.000 0.467 17 Q N 1.915 121.585 119.800 -0.217 0.000 2.049 17 Q HA -0.108 4.231 4.340 -0.001 0.000 0.198 17 Q C 2.155 177.968 176.000 -0.310 0.000 0.971 17 Q CA 1.570 57.125 55.803 -0.414 0.000 0.833 17 Q CB -0.351 27.808 28.738 -0.965 0.000 0.896 17 Q HN 0.517 nan 8.270 nan 0.000 0.434 18 L N 1.037 122.145 121.223 -0.192 0.000 2.362 18 L HA -0.097 4.243 4.340 -0.001 0.000 0.219 18 L C 1.863 178.702 176.870 -0.051 0.000 1.134 18 L CA 1.485 56.282 54.840 -0.073 0.000 0.807 18 L CB -0.095 41.957 42.059 -0.012 0.000 0.927 18 L HN 0.073 nan 8.230 nan 0.000 0.447 19 K N -1.651 118.712 120.400 -0.062 0.000 2.305 19 K HA -0.021 4.299 4.320 -0.001 0.000 0.199 19 K C 1.797 178.386 176.600 -0.018 0.000 1.047 19 K CA 0.319 56.586 56.287 -0.032 0.000 0.976 19 K CB 0.027 32.510 32.500 -0.029 0.000 0.765 19 K HN 0.147 nan 8.250 nan 0.000 0.474 20 L N 2.168 123.366 121.223 -0.041 0.000 2.042 20 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 20 L C 2.660 179.547 176.870 0.028 0.000 1.076 20 L CA 1.763 56.593 54.840 -0.016 0.000 0.749 20 L CB -0.915 41.114 42.059 -0.050 0.000 0.893 20 L HN 0.295 nan 8.230 nan 0.000 0.432 21 Q N -0.540 119.275 119.800 0.025 0.000 2.226 21 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 21 Q C 1.663 177.719 176.000 0.094 0.000 0.975 21 Q CA 1.611 57.455 55.803 0.069 0.000 0.866 21 Q CB -0.302 28.460 28.738 0.039 0.000 0.915 21 Q HN 0.591 nan 8.270 nan 0.000 0.440 22 E N 0.593 120.828 120.200 0.058 0.000 2.051 22 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 22 E C 2.069 178.728 176.600 0.099 0.000 0.991 22 E CA 1.279 57.717 56.400 0.064 0.000 0.799 22 E CB -0.053 29.662 29.700 0.025 0.000 0.748 22 E HN 0.324 nan 8.360 nan 0.000 0.449 23 L N 0.982 122.254 121.223 0.082 0.000 2.068 23 L HA -0.041 4.299 4.340 -0.001 0.000 0.204 23 L C 2.375 179.306 176.870 0.103 0.000 1.076 23 L CA 0.868 55.758 54.840 0.085 0.000 0.753 23 L CB -0.279 41.815 42.059 0.059 0.000 0.910 23 L HN 0.100 nan 8.230 nan 0.000 0.439 24 L N -0.514 120.777 121.223 0.113 0.000 2.137 24 L HA -0.274 4.065 4.340 -0.001 0.000 0.213 24 L C 2.304 179.323 176.870 0.247 0.000 1.085 24 L CA 1.805 56.739 54.840 0.156 0.000 0.760 24 L CB -0.362 41.808 42.059 0.185 0.000 0.893 24 L HN 0.363 nan 8.230 nan 0.000 0.434 25 A N -1.429 121.572 122.820 0.301 0.000 1.874 25 A HA -0.097 4.223 4.320 -0.001 0.000 0.214 25 A C 2.256 179.971 177.584 0.217 0.000 1.189 25 A CA 1.452 53.754 52.037 0.441 0.000 0.615 25 A CB -0.595 18.646 19.000 0.402 0.000 0.830 25 A HN 0.491 nan 8.150 nan 0.000 0.443 26 S N -0.260 115.542 115.700 0.169 0.000 2.522 26 S HA 0.033 4.502 4.470 -0.001 0.000 0.227 26 S C 1.496 176.166 174.600 0.117 0.000 0.986 26 S CA 0.567 58.849 58.200 0.137 0.000 0.929 26 S CB -0.101 63.176 63.200 0.128 0.000 0.769 26 S HN 0.307 nan 8.310 nan 0.000 0.529 27 L N 0.875 122.149 121.223 0.084 0.000 2.127 27 L HA 0.128 4.467 4.340 -0.001 0.000 0.203 27 L C 2.043 178.949 176.870 0.060 0.000 1.080 27 L CA 1.559 56.446 54.840 0.078 0.000 0.768 27 L CB -0.698 41.362 42.059 0.002 0.000 0.924 27 L HN 0.279 nan 8.230 nan 0.000 0.444 28 H N -1.075 117.927 119.070 -0.114 0.000 2.555 28 H HA 0.145 4.700 4.556 -0.001 0.000 0.269 28 H C 2.036 177.340 175.328 -0.040 0.000 0.988 28 H CA 0.778 56.720 56.048 -0.177 0.000 1.178 28 H CB 0.503 29.847 29.762 -0.697 0.000 1.373 28 H HN 0.277 nan 8.280 nan 0.000 0.588 29 I N -1.142 119.508 120.570 0.132 0.000 2.731 29 I HA -0.191 3.979 4.170 -0.001 0.000 0.260 29 I C 1.936 178.156 176.117 0.172 0.000 1.138 29 I CA 0.367 61.746 61.300 0.131 0.000 1.461 29 I CB -0.183 37.897 38.000 0.133 0.000 1.128 29 I HN 0.054 nan 8.210 nan 0.000 0.438 30 F N 0.951 120.921 119.950 0.034 0.000 2.456 30 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 30 F C 2.280 178.092 175.800 0.020 0.000 1.104 30 F CA 0.847 58.853 58.000 0.010 0.000 1.435 30 F CB -0.437 38.569 39.000 0.011 0.000 1.078 30 F HN 0.030 nan 8.300 nan 0.000 0.546 31 Y N 0.788 121.058 120.300 -0.050 0.000 2.060 31 Y HA -0.199 4.351 4.550 -0.000 0.000 0.276 31 Y C 2.602 178.350 175.900 -0.253 0.000 1.127 31 Y CA 2.240 60.242 58.100 -0.164 0.000 1.104 31 Y CB -1.044 37.378 38.460 -0.062 0.000 0.983 31 Y HN -0.051 nan 8.280 nan 0.000 0.483 32 S N 0.914 116.400 115.700 -0.357 0.000 2.507 32 S HA -0.123 4.346 4.470 -0.001 0.000 0.235 32 S C 1.565 175.934 174.600 -0.385 0.000 0.988 32 S CA 0.814 58.712 58.200 -0.504 0.000 0.944 32 S CB -0.357 62.700 63.200 -0.239 0.000 0.762 32 S HN 0.521 nan 8.310 nan 0.000 0.526 33 N N 1.696 120.237 118.700 -0.265 0.000 2.207 33 N HA 0.105 4.845 4.740 -0.001 0.000 0.182 33 N C 1.624 176.964 175.510 -0.285 0.000 1.020 33 N CA 0.636 53.574 53.050 -0.186 0.000 0.858 33 N CB -0.445 38.004 38.487 -0.063 0.000 0.991 33 N HN 0.329 nan 8.380 nan 0.000 0.427 34 L N 1.033 121.994 121.223 -0.436 0.000 2.012 34 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 34 L C 1.931 178.567 176.870 -0.391 0.000 1.073 34 L CA 1.284 55.873 54.840 -0.419 0.000 0.748 34 L CB -0.243 41.531 42.059 -0.475 0.000 0.891 34 L HN 0.071 nan 8.230 nan 0.000 0.431 35 R N -0.345 119.685 120.500 -0.783 0.000 2.346 35 R HA -0.028 4.311 4.340 -0.001 0.000 0.199 35 R C 1.721 177.431 176.300 -0.984 0.000 1.015 35 R CA 0.491 55.869 56.100 -1.204 0.000 1.058 35 R CB -0.183 29.093 30.300 -1.707 0.000 0.921 35 R HN 0.426 nan 8.270 nan 0.000 0.475 36 G N 0.087 108.623 108.800 -0.440 0.000 2.798 36 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.200 36 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.200 36 G C 1.274 176.166 174.900 -0.013 0.000 1.092 36 G CA -0.240 44.777 45.100 -0.138 0.000 0.800 36 G HN 0.067 nan 8.290 nan 0.000 0.566 37 I N 0.555 121.102 120.570 -0.039 0.000 2.179 37 I HA -0.186 3.984 4.170 -0.001 0.000 0.242 37 I C 2.499 178.671 176.117 0.091 0.000 1.088 37 I CA 1.551 62.877 61.300 0.044 0.000 1.357 37 I CB -0.241 37.773 38.000 0.024 0.000 1.051 37 I HN 0.204 nan 8.210 nan 0.000 0.409 38 H N -0.162 118.885 119.070 -0.038 0.000 2.422 38 H HA -0.220 4.335 4.556 -0.001 0.000 0.298 38 H C 1.723 177.211 175.328 0.265 0.000 1.098 38 H CA 1.899 57.976 56.048 0.048 0.000 1.315 38 H CB 0.065 29.788 29.762 -0.066 0.000 1.382 38 H HN 0.314 nan 8.280 nan 0.000 0.523 39 W N -0.073 121.246 121.300 0.031 0.000 2.588 39 W HA 0.122 4.782 4.660 -0.000 0.000 0.277 39 W C 1.507 178.019 176.519 -0.013 0.000 1.221 39 W CA 0.228 57.563 57.345 -0.016 0.000 1.355 39 W CB -0.386 29.081 29.460 0.012 0.000 1.083 39 W HN 0.278 nan 8.180 nan 0.000 0.581 40 N N 1.189 120.029 118.700 0.233 0.000 2.409 40 N HA 0.013 4.753 4.740 -0.001 0.000 0.174 40 N C 1.002 176.573 175.510 0.102 0.000 1.037 40 N CA 0.349 53.479 53.050 0.134 0.000 0.898 40 N CB -0.155 38.403 38.487 0.118 0.000 1.010 40 N HN 0.117 nan 8.380 nan 0.000 0.445 41 I N 0.535 121.180 120.570 0.124 0.000 3.229 41 I HA -0.212 3.957 4.170 -0.001 0.000 0.341 41 I C -0.313 175.883 176.117 0.132 0.000 1.181 41 I CA 0.930 62.306 61.300 0.127 0.000 1.491 41 I CB -0.179 37.911 38.000 0.151 0.000 1.281 41 I HN -0.077 nan 8.210 nan 0.000 0.524 42 K N 4.108 124.544 120.400 0.061 0.000 2.897 42 K HA 0.422 4.742 4.320 -0.001 0.000 0.243 42 K C -1.408 175.165 176.600 -0.045 0.000 1.189 42 K CA -0.473 55.785 56.287 -0.048 0.000 1.032 42 K CB 1.021 33.462 32.500 -0.098 0.000 1.302 42 K HN 0.671 nan 8.250 nan 0.000 0.568 43 D N -1.135 119.271 120.400 0.012 0.000 2.636 43 D HA 0.319 4.959 4.640 -0.001 0.000 0.275 43 D C 0.864 177.170 176.300 0.010 0.000 1.130 43 D CA -0.404 53.592 54.000 -0.007 0.000 1.031 43 D CB 1.847 42.647 40.800 0.001 0.000 1.451 43 D HN 0.065 nan 8.370 nan 0.000 0.505 44 T N -0.449 114.105 114.554 -0.000 0.000 2.732 44 T HA -0.093 4.257 4.350 -0.001 0.000 0.261 44 T C 1.289 176.031 174.700 0.070 0.000 1.040 44 T CA 1.268 63.377 62.100 0.015 0.000 1.145 44 T CB -0.417 68.453 68.868 0.002 0.000 0.866 44 T HN 0.367 nan 8.240 nan 0.000 0.427 45 N N 1.280 120.015 118.700 0.058 0.000 2.137 45 N HA -0.080 4.660 4.740 -0.001 0.000 0.190 45 N C 1.141 176.724 175.510 0.122 0.000 1.017 45 N CA 0.859 53.950 53.050 0.069 0.000 0.859 45 N CB -0.673 37.826 38.487 0.019 0.000 1.002 45 N HN 0.283 nan 8.380 nan 0.000 0.428 46 F N 0.565 120.478 119.950 -0.062 0.000 2.652 46 F HA -0.531 3.996 4.527 -0.000 0.000 0.240 46 F C 1.601 177.390 175.800 -0.019 0.000 1.342 46 F CA 1.941 59.865 58.000 -0.127 0.000 1.809 46 F CB -1.448 37.347 39.000 -0.341 0.000 0.593 46 F HN 0.099 nan 8.300 nan 0.000 0.396 47 F N -0.245 119.596 119.950 -0.181 0.000 2.079 47 F HA -0.417 4.109 4.527 -0.001 0.000 0.296 47 F C 2.261 177.960 175.800 -0.168 0.000 1.084 47 F CA 2.083 59.965 58.000 -0.197 0.000 1.236 47 F CB -1.146 37.881 39.000 0.046 0.000 0.984 47 F HN 0.103 nan 8.300 nan 0.000 0.488 48 V N -0.255 119.713 119.914 0.091 0.000 2.239 48 V HA -0.254 3.866 4.120 -0.001 0.000 0.242 48 V C 1.937 177.997 176.094 -0.057 0.000 1.038 48 V CA 1.697 64.001 62.300 0.007 0.000 1.002 48 V CB -0.506 31.319 31.823 0.003 0.000 0.641 48 V HN 0.268 nan 8.190 nan 0.000 0.449 49 I N -0.196 120.335 120.570 -0.064 0.000 3.102 49 I HA -0.211 3.959 4.170 -0.001 0.000 0.278 49 I C 1.943 178.021 176.117 -0.065 0.000 1.316 49 I CA 1.413 62.675 61.300 -0.064 0.000 1.425 49 I CB -0.476 37.502 38.000 -0.037 0.000 1.073 49 I HN 0.480 nan 8.210 nan 0.000 0.503 50 H N -0.442 118.470 119.070 -0.263 0.000 2.553 50 H HA 0.162 4.718 4.556 -0.001 0.000 0.276 50 H C 2.008 177.320 175.328 -0.028 0.000 0.979 50 H CA 1.231 57.113 56.048 -0.277 0.000 1.268 50 H CB 0.274 29.588 29.762 -0.746 0.000 1.450 50 H HN 0.237 nan 8.280 nan 0.000 0.527 51 K N -0.094 120.217 120.400 -0.148 0.000 2.099 51 K HA -0.010 4.310 4.320 -0.001 0.000 0.203 51 K C 1.926 178.394 176.600 -0.221 0.000 1.047 51 K CA 0.960 57.141 56.287 -0.176 0.000 0.963 51 K CB 0.214 32.655 32.500 -0.098 0.000 0.759 51 K HN -0.036 nan 8.250 nan 0.000 0.451 52 K N 1.117 121.411 120.400 -0.178 0.000 2.283 52 K HA -0.045 4.274 4.320 -0.001 0.000 0.202 52 K C 1.590 178.054 176.600 -0.227 0.000 1.048 52 K CA 1.585 57.749 56.287 -0.205 0.000 0.948 52 K CB -0.249 32.155 32.500 -0.160 0.000 0.742 52 K HN 0.003 nan 8.250 nan 0.000 0.458 53 T N 0.217 114.664 114.554 -0.180 0.000 2.851 53 T HA -0.105 4.245 4.350 -0.001 0.000 0.262 53 T C 1.635 176.054 174.700 -0.467 0.000 1.043 53 T CA 1.164 63.160 62.100 -0.175 0.000 1.140 53 T CB -0.137 68.733 68.868 0.003 0.000 0.872 53 T HN 0.414 nan 8.240 nan 0.000 0.446 54 Q N 1.168 120.556 119.800 -0.686 0.000 2.084 54 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 54 Q C 2.176 177.453 176.000 -1.205 0.000 0.978 54 Q CA 1.370 56.285 55.803 -1.479 0.000 0.844 54 Q CB -0.102 28.040 28.738 -0.993 0.000 0.898 54 Q HN 0.357 nan 8.270 nan 0.000 0.426 55 K N -0.096 119.898 120.400 -0.676 0.000 2.515 55 K HA -0.060 4.259 4.320 -0.001 0.000 0.196 55 K C 1.725 177.932 176.600 -0.655 0.000 1.038 55 K CA 0.312 56.249 56.287 -0.583 0.000 0.967 55 K CB 0.149 32.347 32.500 -0.503 0.000 0.780 55 K HN 0.299 nan 8.250 nan 0.000 0.483 56 L N -0.189 120.705 121.223 -0.548 0.000 2.265 56 L HA -0.044 4.296 4.340 -0.001 0.000 0.195 56 L C 2.026 178.795 176.870 -0.168 0.000 1.083 56 L CA 0.325 54.922 54.840 -0.405 0.000 0.798 56 L CB -0.279 41.568 42.059 -0.353 0.000 0.989 56 L HN 0.237 nan 8.230 nan 0.000 0.472 57 Y N -0.460 119.717 120.300 -0.205 0.000 2.574 57 Y HA -0.125 4.425 4.550 -0.001 0.000 0.294 57 Y C 2.006 177.965 175.900 0.098 0.000 1.142 57 Y CA 0.911 58.958 58.100 -0.088 0.000 1.314 57 Y CB -0.927 37.359 38.460 -0.289 0.000 0.991 57 Y HN 0.286 nan 8.280 nan 0.000 0.555 58 E N -0.975 119.281 120.200 0.092 0.000 2.170 58 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 58 E C 1.010 177.754 176.600 0.240 0.000 0.981 58 E CA 0.582 57.100 56.400 0.196 0.000 0.830 58 E CB -0.138 29.563 29.700 0.002 0.000 0.775 58 E HN 0.523 nan 8.360 nan 0.000 0.470 59 Y N -0.333 119.939 120.300 -0.047 0.000 2.448 59 Y HA 0.040 4.590 4.550 -0.001 0.000 0.289 59 Y C 1.798 177.713 175.900 0.026 0.000 1.114 59 Y CA 0.324 58.419 58.100 -0.008 0.000 1.235 59 Y CB 0.205 38.658 38.460 -0.011 0.000 1.045 59 Y HN 0.173 nan 8.280 nan 0.000 0.554 60 I N -2.305 118.378 120.570 0.188 0.000 3.793 60 I HA 0.143 4.313 4.170 -0.001 0.000 0.315 60 I C 1.695 177.822 176.117 0.017 0.000 1.275 60 I CA 0.486 61.866 61.300 0.134 0.000 1.214 60 I CB -0.591 37.532 38.000 0.204 0.000 1.018 60 I HN 0.061 nan 8.210 nan 0.000 0.439 61 E N 2.149 122.356 120.200 0.011 0.000 2.076 61 E HA -0.151 4.199 4.350 -0.001 0.000 0.190 61 E C 1.866 178.383 176.600 -0.139 0.000 0.979 61 E CA 0.984 57.290 56.400 -0.156 0.000 0.807 61 E CB 0.073 29.746 29.700 -0.046 0.000 0.761 61 E HN 0.523 nan 8.360 nan 0.000 0.454 62 K N 0.091 120.444 120.400 -0.078 0.000 2.288 62 K HA -0.028 4.292 4.320 -0.001 0.000 0.201 62 K C 1.783 178.347 176.600 -0.060 0.000 1.048 62 K CA 0.517 56.755 56.287 -0.082 0.000 0.956 62 K CB 0.171 32.605 32.500 -0.110 0.000 0.746 62 K HN 0.220 nan 8.250 nan 0.000 0.461 63 I N 0.881 121.429 120.570 -0.037 0.000 2.617 63 I HA -0.129 4.041 4.170 -0.001 0.000 0.256 63 I C 1.937 178.030 176.117 -0.039 0.000 1.167 63 I CA 1.142 62.434 61.300 -0.013 0.000 1.469 63 I CB -0.568 37.453 38.000 0.034 0.000 1.098 63 I HN 0.145 nan 8.210 nan 0.000 0.436 64 I N 0.713 121.223 120.570 -0.099 0.000 2.353 64 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 64 I C 2.203 178.265 176.117 -0.092 0.000 1.119 64 I CA 1.436 62.647 61.300 -0.148 0.000 1.417 64 I CB -0.175 37.603 38.000 -0.370 0.000 1.078 64 I HN 0.196 nan 8.210 nan 0.000 0.421 65 D N 1.401 121.749 120.400 -0.087 0.000 2.103 65 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 65 D C 2.205 178.496 176.300 -0.015 0.000 0.978 65 D CA 1.339 55.314 54.000 -0.041 0.000 0.829 65 D CB -0.041 40.730 40.800 -0.048 0.000 0.981 65 D HN 0.428 nan 8.370 nan 0.000 0.464 66 I N -1.446 119.112 120.570 -0.021 0.000 2.226 66 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 66 I C 2.129 178.248 176.117 0.003 0.000 1.100 66 I CA 0.744 62.039 61.300 -0.008 0.000 1.374 66 I CB -0.814 37.180 38.000 -0.011 0.000 1.057 66 I HN -0.088 nan 8.210 nan 0.000 0.413 67 V N 2.016 121.931 119.914 0.002 0.000 2.453 67 V HA -0.304 3.815 4.120 -0.001 0.000 0.252 67 V C 3.066 179.174 176.094 0.024 0.000 1.068 67 V CA 2.156 64.463 62.300 0.012 0.000 1.070 67 V CB -1.001 30.831 31.823 0.014 0.000 0.664 67 V HN 0.654 nan 8.190 nan 0.000 0.461 68 A N -0.905 121.935 122.820 0.032 0.000 1.929 68 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 68 A C 2.122 179.735 177.584 0.048 0.000 1.176 68 A CA 1.412 53.483 52.037 0.057 0.000 0.628 68 A CB -0.356 18.689 19.000 0.075 0.000 0.816 68 A HN 0.604 nan 8.150 nan 0.000 0.444 69 E N -0.886 119.333 120.200 0.032 0.000 2.427 69 E HA -0.124 4.226 4.350 -0.001 0.000 0.196 69 E C 2.053 178.669 176.600 0.027 0.000 1.028 69 E CA 0.630 57.047 56.400 0.029 0.000 0.864 69 E CB -0.011 29.699 29.700 0.017 0.000 0.813 69 E HN 0.595 nan 8.360 nan 0.000 0.514 70 R N 0.932 121.444 120.500 0.020 0.000 2.075 70 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 70 R C 2.252 178.561 176.300 0.015 0.000 1.126 70 R CA 1.756 57.863 56.100 0.012 0.000 0.963 70 R CB -0.512 29.788 30.300 -0.001 0.000 0.858 70 R HN 0.019 nan 8.270 nan 0.000 0.435 71 S N 0.353 116.065 115.700 0.020 0.000 2.378 71 S HA -0.198 4.272 4.470 -0.001 0.000 0.221 71 S C 2.001 176.661 174.600 0.099 0.000 1.037 71 S CA 1.324 59.548 58.200 0.040 0.000 1.069 71 S CB -0.346 62.897 63.200 0.071 0.000 1.006 71 S HN 0.445 nan 8.310 nan 0.000 0.423 72 R N 0.106 120.660 120.500 0.090 0.000 2.226 72 R HA -0.082 4.257 4.340 -0.001 0.000 0.246 72 R C 2.329 178.669 176.300 0.067 0.000 1.161 72 R CA 1.275 57.425 56.100 0.083 0.000 0.997 72 R CB -0.690 29.646 30.300 0.060 0.000 0.870 72 R HN 0.511 nan 8.270 nan 0.000 0.465 73 M N 0.375 120.007 119.600 0.054 0.000 2.065 73 M HA -0.175 4.304 4.480 -0.001 0.000 0.259 73 M C 2.291 178.622 176.300 0.051 0.000 1.069 73 M CA 1.692 57.017 55.300 0.041 0.000 1.110 73 M CB -0.959 31.658 32.600 0.029 0.000 1.328 73 M HN 0.089 nan 8.290 nan 0.000 0.405 74 L N -1.973 119.294 121.223 0.073 0.000 1.947 74 L HA 0.007 4.347 4.340 -0.001 0.000 0.211 74 L C 2.188 179.129 176.870 0.117 0.000 1.098 74 L CA 1.464 56.363 54.840 0.099 0.000 0.767 74 L CB -1.121 41.014 42.059 0.126 0.000 0.891 74 L HN 0.456 nan 8.230 nan 0.000 0.436 75 G N -3.604 105.309 108.800 0.188 0.000 3.163 75 G HA2 0.069 4.029 3.960 -0.001 0.000 0.152 75 G HA3 0.069 4.029 3.960 -0.001 0.000 0.152 75 G C -0.238 174.717 174.900 0.092 0.000 1.379 75 G CA -0.402 44.760 45.100 0.103 0.000 0.789 75 G HN 0.019 nan 8.290 nan 0.000 0.960 76 Y N 2.072 122.377 120.300 0.009 0.000 2.652 76 Y HA 0.359 4.908 4.550 -0.002 0.000 0.344 76 Y C -0.087 175.823 175.900 0.016 0.000 1.254 76 Y CA 0.058 58.164 58.100 0.011 0.000 1.480 76 Y CB 0.578 39.045 38.460 0.012 0.000 1.345 76 Y HN -0.067 nan 8.280 nan 0.000 0.617 77 D N 0.961 121.444 120.400 0.139 0.000 2.460 77 D HA 0.128 4.768 4.640 -0.001 0.000 0.232 77 D C -0.182 176.190 176.300 0.120 0.000 1.079 77 D CA -0.262 53.797 54.000 0.099 0.000 0.864 77 D CB 1.219 42.045 40.800 0.044 0.000 1.048 77 D HN 0.411 nan 8.370 nan 0.000 0.523 78 S N 1.885 117.664 115.700 0.130 0.000 2.560 78 S HA -0.045 4.425 4.470 -0.001 0.000 0.276 78 S C 0.343 175.021 174.600 0.130 0.000 1.350 78 S CA 0.059 58.337 58.200 0.131 0.000 1.024 78 S CB 0.778 64.059 63.200 0.136 0.000 0.864 78 S HN 0.456 nan 8.310 nan 0.000 0.536 79 E N 0.759 121.009 120.200 0.083 0.000 2.243 79 E HA 0.567 4.917 4.350 -0.001 0.000 0.260 79 E C -0.140 176.505 176.600 0.075 0.000 0.985 79 E CA -0.597 55.774 56.400 -0.048 0.000 0.858 79 E CB 0.721 30.291 29.700 -0.216 0.000 1.210 79 E HN 0.648 nan 8.360 nan 0.000 0.411 80 F N -1.204 118.627 119.950 -0.199 0.000 3.087 80 F HA 0.465 4.992 4.527 -0.001 0.000 0.371 80 F C 0.178 175.687 175.800 -0.486 0.000 1.144 80 F CA -0.789 57.116 58.000 -0.159 0.000 1.030 80 F CB 0.036 39.002 39.000 -0.057 0.000 1.366 80 F HN 0.106 nan 8.300 nan 0.000 0.522 81 R N 0.660 120.585 120.500 -0.958 0.000 2.694 81 R HA 0.153 4.492 4.340 -0.001 0.000 0.268 81 R C 0.126 175.890 176.300 -0.893 0.000 1.061 81 R CA -0.057 55.515 56.100 -0.880 0.000 1.133 81 R CB 0.472 30.369 30.300 -0.671 0.000 1.020 81 R HN 0.248 nan 8.270 nan 0.000 0.475 82 Y N -0.352 119.860 120.300 -0.147 0.000 2.397 82 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 82 Y C 2.534 178.431 175.900 -0.005 0.000 1.115 82 Y CA 0.730 58.874 58.100 0.073 0.000 1.208 82 Y CB -0.387 38.157 38.460 0.141 0.000 1.046 82 Y HN 0.611 nan 8.280 nan 0.000 0.552 83 S N 0.404 116.130 115.700 0.042 0.000 2.387 83 S HA -0.265 4.204 4.470 -0.001 0.000 0.230 83 S C 1.608 176.187 174.600 -0.034 0.000 1.035 83 S CA 1.638 59.846 58.200 0.015 0.000 1.014 83 S CB -0.277 62.903 63.200 -0.034 0.000 0.836 83 S HN 0.577 nan 8.310 nan 0.000 0.466 84 E N -1.415 118.673 120.200 -0.187 0.000 2.359 84 E HA 0.146 4.495 4.350 -0.001 0.000 0.187 84 E C 0.057 176.550 176.600 -0.179 0.000 1.081 84 E CA -0.102 56.167 56.400 -0.218 0.000 0.929 84 E CB 0.086 29.586 29.700 -0.334 0.000 1.086 84 E HN 0.536 nan 8.360 nan 0.000 0.462 85 F N -0.554 119.436 119.950 0.066 0.000 2.495 85 F HA 0.129 4.655 4.527 -0.001 0.000 0.272 85 F C 1.599 177.463 175.800 0.106 0.000 0.919 85 F CA 0.064 58.127 58.000 0.105 0.000 1.178 85 F CB -0.244 38.850 39.000 0.157 0.000 1.030 85 F HN 0.046 nan 8.300 nan 0.000 0.777 86 M N -0.093 119.691 119.600 0.306 0.000 2.781 86 M HA 0.194 4.674 4.480 -0.001 0.000 0.208 86 M C 0.743 177.126 176.300 0.138 0.000 1.231 86 M CA 1.030 56.447 55.300 0.195 0.000 1.029 86 M CB -0.009 32.688 32.600 0.162 0.000 1.753 86 M HN 0.223 nan 8.290 nan 0.000 0.448 87 K N 0.361 120.843 120.400 0.136 0.000 2.937 87 K HA 0.116 4.436 4.320 -0.001 0.000 0.194 87 K C 1.302 177.956 176.600 0.089 0.000 1.589 87 K CA -0.111 56.230 56.287 0.089 0.000 1.303 87 K CB 0.571 33.103 32.500 0.053 0.000 1.864 87 K HN 0.111 nan 8.250 nan 0.000 0.608 88 K N 1.358 121.820 120.400 0.105 0.000 2.116 88 K HA 0.054 4.373 4.320 -0.001 0.000 0.203 88 K C 1.108 177.786 176.600 0.130 0.000 1.052 88 K CA 0.433 56.777 56.287 0.095 0.000 0.952 88 K CB -0.381 32.176 32.500 0.095 0.000 0.729 88 K HN 0.045 nan 8.250 nan 0.000 0.446 89 S N 0.474 116.287 115.700 0.189 0.000 2.558 89 S HA -0.035 4.434 4.470 -0.001 0.000 0.287 89 S C 0.227 174.980 174.600 0.255 0.000 1.321 89 S CA -0.287 58.038 58.200 0.208 0.000 1.048 89 S CB 0.089 63.413 63.200 0.206 0.000 0.844 89 S HN 0.307 nan 8.310 nan 0.000 0.512 90 F N 4.713 124.694 119.950 0.051 0.000 2.837 90 F HA 0.480 5.007 4.527 -0.001 0.000 0.298 90 F C -0.278 175.532 175.800 0.017 0.000 1.161 90 F CA -0.533 57.484 58.000 0.028 0.000 1.353 90 F CB 0.153 39.164 39.000 0.018 0.000 0.951 90 F HN 0.421 nan 8.300 nan 0.000 0.508 91 I N 1.268 121.915 120.570 0.129 0.000 2.644 91 I HA 0.222 4.391 4.170 -0.001 0.000 0.291 91 I C -1.022 175.134 176.117 0.065 0.000 1.180 91 I CA -0.780 60.538 61.300 0.030 0.000 1.040 91 I CB 2.392 40.409 38.000 0.029 0.000 1.255 91 I HN -0.078 nan 8.210 nan 0.000 0.422 92 K N 4.324 124.743 120.400 0.031 0.000 2.185 92 K HA 0.537 4.857 4.320 -0.001 0.000 0.240 92 K C -0.588 176.034 176.600 0.036 0.000 0.983 92 K CA -0.938 55.374 56.287 0.041 0.000 0.873 92 K CB 1.575 34.088 32.500 0.021 0.000 1.118 92 K HN 0.476 nan 8.250 nan 0.000 0.441 93 E N 1.174 121.396 120.200 0.036 0.000 2.409 93 E HA 0.096 4.445 4.350 -0.001 0.000 0.257 93 E C -0.402 176.200 176.600 0.004 0.000 1.150 93 E CA -0.119 56.296 56.400 0.026 0.000 0.942 93 E CB 0.421 30.136 29.700 0.026 0.000 0.979 93 E HN 0.232 nan 8.360 nan 0.000 0.447 94 L N 1.355 122.577 121.223 -0.001 0.000 2.322 94 L HA 0.314 4.654 4.340 -0.001 0.000 0.279 94 L C 0.347 177.211 176.870 -0.009 0.000 1.036 94 L CA -0.960 53.868 54.840 -0.020 0.000 0.807 94 L CB 0.948 42.999 42.059 -0.014 0.000 1.226 94 L HN 0.562 nan 8.230 nan 0.000 0.433 95 D N 1.653 122.040 120.400 -0.021 0.000 2.274 95 D HA 0.051 4.690 4.640 -0.001 0.000 0.256 95 D C 0.707 177.019 176.300 0.020 0.000 1.274 95 D CA -0.129 53.869 54.000 -0.003 0.000 0.998 95 D CB 0.618 41.410 40.800 -0.013 0.000 1.139 95 D HN 0.332 nan 8.370 nan 0.000 0.540 96 I N 1.058 121.646 120.570 0.031 0.000 3.780 96 I HA 0.089 4.258 4.170 -0.001 0.000 0.312 96 I C 0.886 177.048 176.117 0.075 0.000 1.377 96 I CA 0.290 61.621 61.300 0.051 0.000 1.224 96 I CB -2.746 35.280 38.000 0.043 0.000 1.110 96 I HN 0.653 nan 8.210 nan 0.000 0.418 97 E N 0.645 120.896 120.200 0.085 0.000 3.900 97 E HA -0.403 3.946 4.350 -0.001 0.000 0.233 97 E C 0.207 176.912 176.600 0.175 0.000 1.517 97 E CA 1.286 57.786 56.400 0.166 0.000 2.421 97 E CB -1.185 28.700 29.700 0.310 0.000 2.116 97 E HN 0.165 nan 8.360 nan 0.000 0.445 98 S N -1.418 114.446 115.700 0.274 0.000 2.699 98 S HA 0.219 4.689 4.470 -0.001 0.000 0.277 98 S C -0.430 174.222 174.600 0.087 0.000 1.062 98 S CA 0.975 59.280 58.200 0.175 0.000 1.116 98 S CB 0.693 64.020 63.200 0.212 0.000 0.977 98 S HN 0.754 nan 8.310 nan 0.000 0.498 99 T N -0.578 114.000 114.554 0.040 0.000 2.658 99 T HA 0.325 4.674 4.350 -0.001 0.000 0.306 99 T C 0.398 174.897 174.700 -0.334 0.000 1.544 99 T CA -0.149 61.852 62.100 -0.165 0.000 0.991 99 T CB 0.778 69.502 68.868 -0.239 0.000 1.774 99 T HN -0.124 nan 8.240 nan 0.000 0.479 100 S N 1.344 116.853 115.700 -0.318 0.000 2.336 100 S HA 0.031 4.501 4.470 -0.001 0.000 0.216 100 S C 1.114 175.411 174.600 -0.506 0.000 1.032 100 S CA 0.830 58.875 58.200 -0.258 0.000 0.973 100 S CB -0.424 62.708 63.200 -0.115 0.000 0.888 100 S HN 0.780 nan 8.310 nan 0.000 0.455 101 N N 0.311 118.677 118.700 -0.555 0.000 2.405 101 N HA 0.330 5.069 4.740 -0.001 0.000 0.269 101 N C -1.328 173.588 175.510 -0.991 0.000 1.249 101 N CA -0.103 52.651 53.050 -0.493 0.000 0.974 101 N CB 0.275 38.632 38.487 -0.217 0.000 1.204 101 N HN 0.162 nan 8.380 nan 0.000 0.565 102 F N -0.670 119.292 119.950 0.019 0.000 3.152 102 F HA 0.287 4.814 4.527 -0.001 0.000 0.367 102 F C 0.940 176.747 175.800 0.012 0.000 1.272 102 F CA -0.713 57.296 58.000 0.015 0.000 1.172 102 F CB 0.810 39.819 39.000 0.016 0.000 1.552 102 F HN 0.402 nan 8.300 nan 0.000 0.616 103 L N 3.290 124.598 121.223 0.142 0.000 2.127 103 L HA -0.001 4.339 4.340 -0.001 0.000 0.211 103 L C -0.904 176.019 176.870 0.089 0.000 1.089 103 L CA 0.847 55.740 54.840 0.089 0.000 0.757 103 L CB -0.510 41.581 42.059 0.054 0.000 0.899 103 L HN 0.312 nan 8.230 nan 0.000 0.434 104 P HA 0.013 nan 4.420 nan 0.000 0.274 104 P C 0.764 178.092 177.300 0.047 0.000 1.256 104 P CA 0.072 63.209 63.100 0.062 0.000 0.795 104 P CB 1.176 32.907 31.700 0.051 0.000 1.038 105 S N 1.202 116.914 115.700 0.020 0.000 2.433 105 S HA -0.223 4.247 4.470 -0.001 0.000 0.270 105 S C 1.234 175.834 174.600 0.000 0.000 1.068 105 S CA 2.039 60.242 58.200 0.006 0.000 1.375 105 S CB -1.209 61.984 63.200 -0.011 0.000 1.255 105 S HN 0.640 nan 8.310 nan 0.000 0.442 106 M N 0.978 120.561 119.600 -0.027 0.000 2.307 106 M HA 0.262 4.741 4.480 -0.001 0.000 0.346 106 M C -0.434 175.846 176.300 -0.034 0.000 1.552 106 M CA 0.603 55.874 55.300 -0.048 0.000 1.116 106 M CB 0.196 32.743 32.600 -0.089 0.000 1.889 106 M HN 0.271 nan 8.290 nan 0.000 0.460 107 E N 2.555 122.766 120.200 0.018 0.000 2.736 107 E HA 0.091 4.441 4.350 -0.001 0.000 0.208 107 E C 1.056 177.724 176.600 0.113 0.000 0.996 107 E CA 0.183 56.651 56.400 0.112 0.000 1.104 107 E CB 0.386 30.169 29.700 0.139 0.000 1.111 107 E HN 1.136 nan 8.360 nan 0.000 0.455 108 S N 1.646 117.363 115.700 0.030 0.000 2.733 108 S HA -0.439 4.031 4.470 -0.001 0.000 0.417 108 S C 1.960 176.634 174.600 0.124 0.000 1.280 108 S CA 2.269 60.504 58.200 0.059 0.000 1.932 108 S CB -1.567 61.660 63.200 0.046 0.000 1.640 108 S HN 0.662 nan 8.310 nan 0.000 0.483 109 I N 0.052 120.713 120.570 0.152 0.000 2.479 109 I HA -0.097 4.073 4.170 -0.001 0.000 0.258 109 I C 1.977 178.093 176.117 -0.002 0.000 1.165 109 I CA 2.012 63.375 61.300 0.106 0.000 1.422 109 I CB -0.400 37.712 38.000 0.186 0.000 1.087 109 I HN 0.437 nan 8.210 nan 0.000 0.441 110 V N -0.195 119.760 119.914 0.068 0.000 2.854 110 V HA 0.060 4.180 4.120 -0.001 0.000 0.236 110 V C 1.373 177.468 176.094 0.002 0.000 1.157 110 V CA 0.453 62.784 62.300 0.052 0.000 1.187 110 V CB 0.215 32.100 31.823 0.103 0.000 0.949 110 V HN 0.473 nan 8.190 nan 0.000 0.488 111 C N 1.499 120.799 119.300 -0.000 0.000 3.247 111 C HA 0.485 4.945 4.460 -0.001 0.000 0.573 111 C C 1.645 176.578 174.990 -0.096 0.000 1.106 111 C CA 0.321 59.311 59.018 -0.048 0.000 1.209 111 C CB -2.020 25.694 27.740 -0.043 0.000 1.460 111 C HN 0.580 nan 8.230 nan 0.000 0.634 112 S N -0.265 115.336 115.700 -0.166 0.000 3.113 112 S HA 0.131 4.600 4.470 -0.001 0.000 0.265 112 S C 1.352 175.633 174.600 -0.532 0.000 1.079 112 S CA -0.091 57.909 58.200 -0.333 0.000 0.892 112 S CB -0.065 62.932 63.200 -0.338 0.000 0.880 112 S HN 0.536 nan 8.310 nan 0.000 0.444 113 L N 1.921 122.851 121.223 -0.488 0.000 2.156 113 L HA 0.003 4.343 4.340 -0.001 0.000 0.208 113 L C 2.353 179.107 176.870 -0.193 0.000 1.095 113 L CA 1.132 55.744 54.840 -0.380 0.000 0.770 113 L CB -0.880 41.071 42.059 -0.179 0.000 0.914 113 L HN 0.274 nan 8.230 nan 0.000 0.439 114 T N -0.606 113.858 114.554 -0.150 0.000 2.685 114 T HA -0.299 4.051 4.350 -0.001 0.000 0.268 114 T C 1.802 176.443 174.700 -0.099 0.000 1.034 114 T CA 1.965 64.008 62.100 -0.095 0.000 1.149 114 T CB -0.110 68.709 68.868 -0.082 0.000 0.860 114 T HN 0.380 nan 8.240 nan 0.000 0.449 115 E N 0.263 120.384 120.200 -0.131 0.000 2.122 115 E HA -0.039 4.311 4.350 -0.001 0.000 0.190 115 E C 2.139 178.714 176.600 -0.042 0.000 0.977 115 E CA 0.541 56.876 56.400 -0.109 0.000 0.820 115 E CB -0.126 29.462 29.700 -0.186 0.000 0.770 115 E HN 0.595 nan 8.360 nan 0.000 0.462 116 I N -0.349 120.181 120.570 -0.066 0.000 2.361 116 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 116 I C 1.762 177.895 176.117 0.027 0.000 1.133 116 I CA 1.411 62.704 61.300 -0.011 0.000 1.413 116 I CB -0.332 37.633 38.000 -0.059 0.000 1.073 116 I HN 0.094 nan 8.210 nan 0.000 0.424 117 L N 0.216 121.444 121.223 0.008 0.000 2.131 117 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 117 L C 2.613 179.544 176.870 0.103 0.000 1.092 117 L CA 1.219 56.091 54.840 0.053 0.000 0.759 117 L CB -0.758 41.317 42.059 0.027 0.000 0.903 117 L HN 0.237 nan 8.230 nan 0.000 0.435 118 K N 0.212 120.644 120.400 0.054 0.000 1.991 118 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 118 K C 1.711 178.418 176.600 0.179 0.000 1.045 118 K CA 1.339 57.669 56.287 0.073 0.000 0.937 118 K CB -0.798 31.707 32.500 0.009 0.000 0.720 118 K HN 0.445 nan 8.250 nan 0.000 0.438 119 N N 1.105 119.894 118.700 0.147 0.000 2.027 119 N HA -0.253 4.487 4.740 -0.001 0.000 0.200 119 N C 1.898 177.485 175.510 0.129 0.000 1.042 119 N CA 1.597 54.734 53.050 0.145 0.000 0.871 119 N CB -0.384 38.184 38.487 0.135 0.000 1.063 119 N HN 0.070 nan 8.380 nan 0.000 0.438 120 I N 0.840 121.477 120.570 0.113 0.000 2.208 120 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 120 I C 1.895 178.074 176.117 0.103 0.000 1.097 120 I CA 1.109 62.459 61.300 0.085 0.000 1.363 120 I CB -0.660 37.381 38.000 0.069 0.000 1.051 120 I HN 0.143 nan 8.210 nan 0.000 0.413 121 F N 1.564 121.520 119.950 0.008 0.000 2.032 121 F HA -0.237 4.291 4.527 0.001 0.000 0.297 121 F C 2.381 178.183 175.800 0.003 0.000 1.125 121 F CA 2.555 60.557 58.000 0.004 0.000 1.202 121 F CB -1.242 37.762 39.000 0.007 0.000 0.958 121 F HN 0.171 nan 8.300 nan 0.000 0.491 122 G N 0.510 109.477 108.800 0.277 0.000 2.553 122 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.218 122 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.218 122 G C 1.682 176.588 174.900 0.010 0.000 1.195 122 G CA 1.159 46.344 45.100 0.142 0.000 0.779 122 G HN 0.519 nan 8.290 nan 0.000 0.577 123 M N 0.220 119.830 119.600 0.018 0.000 2.800 123 M HA -0.227 4.252 4.480 -0.001 0.000 0.271 123 M C 2.833 179.097 176.300 -0.059 0.000 1.059 123 M CA 2.573 57.864 55.300 -0.016 0.000 1.071 123 M CB -0.342 32.255 32.600 -0.005 0.000 1.227 123 M HN 0.259 nan 8.290 nan 0.000 0.505 124 R N 0.010 120.462 120.500 -0.080 0.000 2.323 124 R HA -0.323 4.016 4.340 -0.001 0.000 0.259 124 R C 2.293 178.511 176.300 -0.137 0.000 1.104 124 R CA 2.601 58.630 56.100 -0.118 0.000 0.961 124 R CB -1.089 29.109 30.300 -0.169 0.000 0.929 124 R HN 0.535 nan 8.270 nan 0.000 0.457 125 K N 0.575 120.874 120.400 -0.168 0.000 2.009 125 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 125 K C 2.065 178.613 176.600 -0.086 0.000 1.049 125 K CA 1.564 57.764 56.287 -0.144 0.000 0.929 125 K CB -0.217 32.200 32.500 -0.140 0.000 0.714 125 K HN 0.084 nan 8.250 nan 0.000 0.440 126 L N 1.731 122.916 121.223 -0.063 0.000 2.187 126 L HA -0.114 4.226 4.340 -0.001 0.000 0.213 126 L C 1.795 178.645 176.870 -0.033 0.000 1.100 126 L CA 1.506 56.323 54.840 -0.039 0.000 0.765 126 L CB -0.302 41.739 42.059 -0.030 0.000 0.904 126 L HN 0.256 nan 8.230 nan 0.000 0.437 127 I N -1.021 119.522 120.570 -0.044 0.000 2.584 127 I HA -0.090 4.079 4.170 -0.001 0.000 0.255 127 I C 1.305 177.396 176.117 -0.043 0.000 1.145 127 I CA 0.839 62.121 61.300 -0.030 0.000 1.462 127 I CB -0.316 37.661 38.000 -0.038 0.000 1.102 127 I HN 0.155 nan 8.210 nan 0.000 0.433 128 D N 0.618 120.969 120.400 -0.083 0.000 2.346 128 D HA -0.061 4.578 4.640 -0.001 0.000 0.248 128 D C 1.306 177.562 176.300 -0.074 0.000 1.173 128 D CA 1.047 54.977 54.000 -0.117 0.000 0.878 128 D CB 0.136 40.852 40.800 -0.139 0.000 0.919 128 D HN 0.458 nan 8.370 nan 0.000 0.513 129 T N -5.059 109.476 114.554 -0.031 0.000 3.550 129 T HA 0.218 4.568 4.350 -0.001 0.000 0.261 129 T C 1.927 176.643 174.700 0.027 0.000 0.990 129 T CA 0.353 62.450 62.100 -0.006 0.000 1.142 129 T CB -0.748 68.111 68.868 -0.014 0.000 1.173 129 T HN -0.082 nan 8.240 nan 0.000 0.405 130 A N 1.734 124.568 122.820 0.024 0.000 2.234 130 A HA 0.447 4.766 4.320 -0.001 0.000 0.216 130 A C 1.878 179.502 177.584 0.068 0.000 1.167 130 A CA 1.219 53.277 52.037 0.036 0.000 0.698 130 A CB -1.706 17.306 19.000 0.022 0.000 0.779 130 A HN 2.011 nan 8.150 nan 0.000 0.475 131 G N -0.662 108.215 108.800 0.128 0.000 2.326 131 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.286 131 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.286 131 G C -0.261 174.751 174.900 0.187 0.000 1.096 131 G CA 0.325 45.560 45.100 0.225 0.000 1.003 131 G HN 0.515 nan 8.290 nan 0.000 0.503 132 D N -0.225 120.315 120.400 0.234 0.000 2.607 132 D HA 0.317 4.957 4.640 -0.001 0.000 0.318 132 D C 1.223 177.668 176.300 0.241 0.000 1.212 132 D CA -0.789 53.306 54.000 0.160 0.000 0.861 132 D CB 0.029 40.870 40.800 0.068 0.000 1.064 132 D HN 0.203 nan 8.370 nan 0.000 0.500 133 Y N 0.356 120.646 120.300 -0.017 0.000 2.315 133 Y HA -0.024 4.524 4.550 -0.002 0.000 0.288 133 Y C 2.428 178.319 175.900 -0.016 0.000 1.154 133 Y CA 1.160 59.249 58.100 -0.018 0.000 1.229 133 Y CB -0.768 37.684 38.460 -0.015 0.000 0.980 133 Y HN 0.340 nan 8.280 nan 0.000 0.540 134 G N -1.273 107.618 108.800 0.153 0.000 2.408 134 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 134 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 134 G C 1.781 176.711 174.900 0.050 0.000 1.150 134 G CA 1.380 46.526 45.100 0.076 0.000 0.776 134 G HN 0.347 nan 8.290 nan 0.000 0.542 135 T N 1.606 116.187 114.554 0.046 0.000 2.732 135 T HA 0.073 4.423 4.350 -0.001 0.000 0.261 135 T C 2.859 177.564 174.700 0.010 0.000 1.040 135 T CA 1.432 63.543 62.100 0.019 0.000 1.145 135 T CB -0.417 68.456 68.868 0.007 0.000 0.866 135 T HN 0.324 nan 8.240 nan 0.000 0.427 136 A N 1.966 124.790 122.820 0.006 0.000 1.978 136 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 136 A C 2.104 179.679 177.584 -0.014 0.000 1.170 136 A CA 2.056 54.080 52.037 -0.022 0.000 0.636 136 A CB -0.953 18.011 19.000 -0.060 0.000 0.810 136 A HN 0.533 nan 8.150 nan 0.000 0.448 137 N N 0.273 118.978 118.700 0.008 0.000 2.205 137 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 137 N C 1.301 176.816 175.510 0.007 0.000 1.015 137 N CA 2.148 55.204 53.050 0.011 0.000 0.862 137 N CB -0.372 38.135 38.487 0.033 0.000 0.986 137 N HN 0.630 nan 8.380 nan 0.000 0.429 138 I N -3.855 116.721 120.570 0.009 0.000 3.339 138 I HA 0.196 4.366 4.170 -0.001 0.000 0.285 138 I C 1.984 178.106 176.117 0.009 0.000 1.201 138 I CA 0.275 61.580 61.300 0.009 0.000 1.434 138 I CB -0.357 37.649 38.000 0.010 0.000 1.152 138 I HN -0.090 nan 8.210 nan 0.000 0.443 139 M N 1.715 121.318 119.600 0.004 0.000 2.065 139 M HA -0.206 4.274 4.480 -0.001 0.000 0.259 139 M C 1.836 178.140 176.300 0.006 0.000 1.071 139 M CA 2.133 57.436 55.300 0.005 0.000 1.109 139 M CB -1.228 31.369 32.600 -0.005 0.000 1.313 139 M HN 0.484 nan 8.290 nan 0.000 0.408 140 D N -0.009 120.387 120.400 -0.007 0.000 2.392 140 D HA -0.157 4.482 4.640 -0.001 0.000 0.228 140 D C 1.367 177.669 176.300 0.003 0.000 1.003 140 D CA 0.693 54.689 54.000 -0.007 0.000 0.917 140 D CB -0.120 40.661 40.800 -0.031 0.000 0.890 140 D HN 0.212 nan 8.370 nan 0.000 0.532 141 D N -0.571 119.835 120.400 0.009 0.000 2.271 141 D HA -0.060 4.579 4.640 -0.001 0.000 0.206 141 D C 1.758 178.074 176.300 0.027 0.000 0.967 141 D CA 0.393 54.401 54.000 0.014 0.000 0.867 141 D CB 0.164 40.972 40.800 0.013 0.000 0.960 141 D HN 0.183 nan 8.370 nan 0.000 0.509 142 I N 0.497 121.087 120.570 0.033 0.000 2.500 142 I HA -0.069 4.101 4.170 -0.001 0.000 0.252 142 I C 2.344 178.497 176.117 0.060 0.000 1.142 142 I CA 0.528 61.860 61.300 0.053 0.000 1.451 142 I CB -0.983 37.048 38.000 0.053 0.000 1.093 142 I HN 0.119 nan 8.210 nan 0.000 0.430 143 M N 0.210 119.840 119.600 0.049 0.000 2.132 143 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 143 M C 2.437 178.765 176.300 0.048 0.000 1.065 143 M CA 1.418 56.751 55.300 0.056 0.000 1.122 143 M CB -0.490 32.145 32.600 0.059 0.000 1.365 143 M HN 0.121 nan 8.290 nan 0.000 0.411 144 S N 0.446 116.165 115.700 0.032 0.000 2.356 144 S HA -0.175 4.294 4.470 -0.001 0.000 0.223 144 S C 1.485 176.091 174.600 0.010 0.000 1.032 144 S CA 1.355 59.564 58.200 0.016 0.000 1.005 144 S CB -0.466 62.739 63.200 0.008 0.000 0.867 144 S HN 0.472 nan 8.310 nan 0.000 0.449 145 D N 1.732 122.149 120.400 0.027 0.000 2.327 145 D HA -0.161 4.479 4.640 -0.001 0.000 0.205 145 D C 1.904 178.211 176.300 0.012 0.000 1.036 145 D CA 1.529 55.552 54.000 0.039 0.000 0.897 145 D CB -0.432 40.434 40.800 0.112 0.000 1.117 145 D HN 0.293 nan 8.370 nan 0.000 0.471 146 L N 0.335 121.636 121.223 0.130 0.000 2.187 146 L HA -0.152 4.188 4.340 -0.001 0.000 0.213 146 L C 2.552 179.494 176.870 0.119 0.000 1.100 146 L CA 1.016 55.968 54.840 0.187 0.000 0.765 146 L CB -0.613 41.532 42.059 0.144 0.000 0.904 146 L HN 0.151 nan 8.230 nan 0.000 0.437 147 E N 0.720 120.964 120.200 0.073 0.000 2.085 147 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 147 E C 2.202 178.887 176.600 0.141 0.000 0.994 147 E CA 1.260 57.713 56.400 0.089 0.000 0.801 147 E CB -0.006 29.730 29.700 0.061 0.000 0.743 147 E HN 0.466 nan 8.360 nan 0.000 0.453 148 K N -0.063 120.391 120.400 0.090 0.000 2.147 148 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 148 K C 1.886 178.649 176.600 0.272 0.000 1.049 148 K CA 0.912 57.351 56.287 0.253 0.000 0.936 148 K CB -0.095 32.478 32.500 0.122 0.000 0.722 148 K HN 0.255 nan 8.250 nan 0.000 0.446 149 H N 0.517 119.725 119.070 0.229 0.000 2.546 149 H HA -0.023 4.533 4.556 -0.001 0.000 0.277 149 H C 1.898 177.370 175.328 0.239 0.000 1.004 149 H CA 0.587 56.760 56.048 0.208 0.000 1.231 149 H CB -0.001 29.855 29.762 0.158 0.000 1.382 149 H HN 0.224 nan 8.280 nan 0.000 0.580 150 L N -0.596 120.802 121.223 0.291 0.000 2.062 150 L HA -0.041 4.298 4.340 -0.001 0.000 0.202 150 L C 2.606 179.620 176.870 0.240 0.000 1.079 150 L CA 0.972 55.939 54.840 0.211 0.000 0.755 150 L CB -0.397 41.753 42.059 0.153 0.000 0.913 150 L HN 0.213 nan 8.230 nan 0.000 0.445 151 W N 1.646 123.000 121.300 0.090 0.000 2.290 151 W HA -0.340 4.320 4.660 -0.000 0.000 0.328 151 W C 2.280 178.841 176.519 0.070 0.000 1.272 151 W CA 2.642 60.023 57.345 0.060 0.000 1.262 151 W CB -0.738 28.740 29.460 0.029 0.000 1.151 151 W HN 0.170 nan 8.180 nan 0.000 0.473 152 M N -0.251 118.925 119.600 -0.706 0.000 2.088 152 M HA -0.310 4.169 4.480 -0.001 0.000 0.256 152 M C 2.024 177.989 176.300 -0.559 0.000 1.071 152 M CA 2.493 57.172 55.300 -1.035 0.000 1.097 152 M CB -1.399 30.809 32.600 -0.653 0.000 1.315 152 M HN 0.151 nan 8.290 nan 0.000 0.406 153 H N 0.162 119.103 119.070 -0.215 0.000 2.270 153 H HA -0.044 4.511 4.556 -0.001 0.000 0.299 153 H C 1.483 176.761 175.328 -0.083 0.000 1.077 153 H CA 1.393 57.375 56.048 -0.111 0.000 1.294 153 H CB -0.223 29.527 29.762 -0.020 0.000 1.371 153 H HN 0.265 nan 8.280 nan 0.000 0.491 154 K N 0.399 120.841 120.400 0.069 0.000 2.687 154 K HA 0.071 4.390 4.320 -0.001 0.000 0.197 154 K C 1.034 177.639 176.600 0.009 0.000 1.018 154 K CA 0.462 56.781 56.287 0.054 0.000 1.035 154 K CB 0.294 32.844 32.500 0.084 0.000 0.834 154 K HN 0.300 nan 8.250 nan 0.000 0.496 155 A N -0.015 122.755 122.820 -0.084 0.000 2.382 155 A HA 0.179 4.499 4.320 -0.001 0.000 0.228 155 A C 1.563 179.085 177.584 -0.103 0.000 1.217 155 A CA -0.146 51.834 52.037 -0.095 0.000 0.923 155 A CB 0.197 19.061 19.000 -0.227 0.000 0.979 155 A HN 0.189 nan 8.150 nan 0.000 0.515 156 L N -0.450 120.704 121.223 -0.115 0.000 2.418 156 L HA 0.081 4.421 4.340 -0.001 0.000 0.218 156 L C 1.779 178.623 176.870 -0.044 0.000 1.125 156 L CA 0.575 55.355 54.840 -0.099 0.000 0.835 156 L CB -0.067 41.920 42.059 -0.119 0.000 0.953 156 L HN 0.403 nan 8.230 nan 0.000 0.454 157 L N -2.128 119.084 121.223 -0.018 0.000 3.260 157 L HA 0.382 4.722 4.340 -0.001 0.000 0.171 157 L C -0.052 176.824 176.870 0.010 0.000 1.315 157 L CA -0.146 54.697 54.840 0.004 0.000 0.886 157 L CB 0.218 42.292 42.059 0.026 0.000 1.431 157 L HN -0.151 nan 8.230 nan 0.000 0.583 158 E N -0.473 119.740 120.200 0.022 0.000 2.388 158 E HA 0.176 4.526 4.350 -0.001 0.000 0.281 158 E C -0.824 175.802 176.600 0.044 0.000 1.046 158 E CA -0.461 55.957 56.400 0.029 0.000 0.825 158 E CB 1.137 30.852 29.700 0.026 0.000 1.243 158 E HN 0.299 nan 8.360 nan 0.000 0.438 159 N N 1.320 120.053 118.700 0.054 0.000 1.992 159 N HA -0.086 4.654 4.740 -0.001 0.000 0.177 159 N C 0.645 176.188 175.510 0.055 0.000 1.128 159 N CA 0.981 54.073 53.050 0.070 0.000 0.961 159 N CB -0.578 37.950 38.487 0.069 0.000 0.990 159 N HN 0.721 nan 8.380 nan 0.000 0.458 160 C N -2.928 116.398 119.300 0.044 0.000 0.168 160 C HA -0.163 4.297 4.460 -0.001 0.000 0.017 160 C C 0.132 175.140 174.990 0.029 0.000 0.171 160 C CA 0.304 59.340 59.018 0.031 0.000 0.499 160 C CB -2.353 25.404 27.740 0.027 0.000 3.212 160 C HN 1.311 nan 8.230 nan 0.000 1.118 161 D N 0.000 120.413 120.400 0.021 0.000 6.856 161 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 161 D CA 0.000 54.008 54.000 0.013 0.000 0.868 161 D CB 0.000 40.808 40.800 0.013 0.000 0.688 161 D HN 0.000 nan 8.370 nan 0.000 0.683