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 1r4v_1_A DATA FIRST_RESID 21 DATA SEQUENCE ETXLRPKGFD KLDHYFRTEL DIDLTDETIE LLLNSVKAAF GKLFYGAEQR DATA SEQUENCE ARWNGRDFIA LADLNITKAL EEHIKNFQKI EQDXGVDELL EYIAFIPPVE DATA SEQUENCE XNVGEDLKSE YRNIXGGLLL XHADVIKKAT GERKPSREAX EFVAQIVDKV DATA SEQUENCE F 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.606 176.600 0.010 0.000 1.382 21 E CA 0.000 56.410 56.400 0.017 0.000 0.976 21 E CB 0.000 29.716 29.700 0.027 0.000 0.812 25 R N 3.064 123.504 120.500 -0.101 0.000 2.523 25 R HA 0.062 4.399 4.340 -0.005 0.000 0.281 25 R C -1.996 174.129 176.300 -0.293 0.000 0.969 25 R CA -0.842 55.151 56.100 -0.179 0.000 1.093 25 R CB 0.426 30.667 30.300 -0.098 0.000 0.917 25 R HN -0.107 nan 8.270 nan 0.000 0.408 26 P HA -0.073 nan 4.420 nan 0.000 0.264 26 P C -0.862 176.182 177.300 -0.426 0.000 1.179 26 P CA 0.335 63.070 63.100 -0.608 0.000 0.763 26 P CB 0.420 31.382 31.700 -1.231 0.000 0.806 27 K N 1.930 122.229 120.400 -0.169 0.000 2.436 27 K HA 0.357 4.674 4.320 -0.005 0.000 0.275 27 K C 1.610 178.231 176.600 0.035 0.000 0.999 27 K CA 1.464 57.727 56.287 -0.039 0.000 0.980 27 K CB -0.526 31.977 32.500 0.005 0.000 0.919 27 K HN 0.717 nan 8.250 nan 0.000 0.484 28 G N 1.650 110.496 108.800 0.077 0.000 2.336 28 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.233 28 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.233 28 G C 1.045 176.039 174.900 0.156 0.000 1.053 28 G CA 0.186 45.353 45.100 0.112 0.000 0.625 28 G HN 0.423 nan 8.290 nan 0.000 0.511 29 F N 2.996 122.868 119.950 -0.130 0.000 2.046 29 F HA -0.024 4.502 4.527 -0.001 0.000 0.297 29 F C 2.764 178.527 175.800 -0.061 0.000 1.123 29 F CA 1.792 59.709 58.000 -0.138 0.000 1.199 29 F CB -0.886 38.014 39.000 -0.168 0.000 0.972 29 F HN 0.466 nan 8.300 nan 0.000 0.474 30 D N 0.653 121.163 120.400 0.183 0.000 2.303 30 D HA -0.315 4.323 4.640 -0.005 0.000 0.190 30 D C 1.837 178.215 176.300 0.130 0.000 1.011 30 D CA 2.209 56.282 54.000 0.121 0.000 0.860 30 D CB -0.933 39.913 40.800 0.076 0.000 0.961 30 D HN 0.325 nan 8.370 nan 0.000 0.453 31 K N -0.130 120.335 120.400 0.108 0.000 2.155 31 K HA -0.025 4.292 4.320 -0.005 0.000 0.203 31 K C 2.284 178.997 176.600 0.189 0.000 1.052 31 K CA 0.305 56.667 56.287 0.125 0.000 0.948 31 K CB -0.121 32.427 32.500 0.080 0.000 0.728 31 K HN 0.042 nan 8.250 nan 0.000 0.448 32 L N 1.693 122.982 121.223 0.110 0.000 2.027 32 L HA -0.172 4.165 4.340 -0.005 0.000 0.206 32 L C 2.006 178.943 176.870 0.113 0.000 1.074 32 L CA 1.890 56.774 54.840 0.073 0.000 0.745 32 L CB -0.509 41.447 42.059 -0.171 0.000 0.898 32 L HN 0.145 nan 8.230 nan 0.000 0.433 33 D N -1.164 119.263 120.400 0.044 0.000 2.103 33 D HA -0.336 4.301 4.640 -0.005 0.000 0.190 33 D C 2.175 178.575 176.300 0.167 0.000 0.997 33 D CA 2.128 56.165 54.000 0.061 0.000 0.833 33 D CB -0.234 40.600 40.800 0.056 0.000 0.961 33 D HN 0.634 nan 8.370 nan 0.000 0.447 34 H N -1.879 117.260 119.070 0.114 0.000 2.352 34 H HA -0.184 4.370 4.556 -0.005 0.000 0.299 34 H C 2.026 177.455 175.328 0.168 0.000 1.097 34 H CA 2.126 58.246 56.048 0.121 0.000 1.311 34 H CB -0.370 29.455 29.762 0.106 0.000 1.377 34 H HN 0.245 nan 8.280 nan 0.000 0.504 35 Y N -0.454 120.025 120.300 0.299 0.000 2.200 35 Y HA -0.195 4.350 4.550 -0.008 0.000 0.290 35 Y C 1.772 177.810 175.900 0.230 0.000 1.137 35 Y CA 1.480 59.733 58.100 0.256 0.000 1.163 35 Y CB -0.471 38.152 38.460 0.272 0.000 0.988 35 Y HN 0.191 nan 8.280 nan 0.000 0.518 36 F N 0.325 120.346 119.950 0.117 0.000 2.171 36 F HA -0.171 4.361 4.527 0.009 0.000 0.300 36 F C 2.723 178.471 175.800 -0.087 0.000 1.090 36 F CA 1.929 59.938 58.000 0.015 0.000 1.293 36 F CB -0.671 38.359 39.000 0.050 0.000 1.013 36 F HN -0.007 nan 8.300 nan 0.000 0.486 37 R N 0.032 120.579 120.500 0.079 0.000 2.055 37 R HA -0.138 4.199 4.340 -0.005 0.000 0.228 37 R C 2.341 178.569 176.300 -0.119 0.000 1.143 37 R CA 2.181 58.264 56.100 -0.029 0.000 0.945 37 R CB -0.623 29.644 30.300 -0.055 0.000 0.841 37 R HN 0.372 nan 8.270 nan 0.000 0.429 38 T N -1.374 113.069 114.554 -0.185 0.000 2.857 38 T HA 0.014 4.361 4.350 -0.005 0.000 0.266 38 T C 1.476 176.038 174.700 -0.229 0.000 1.048 38 T CA 0.826 62.805 62.100 -0.201 0.000 1.139 38 T CB 0.021 68.760 68.868 -0.215 0.000 0.874 38 T HN 0.212 nan 8.240 nan 0.000 0.455 39 E N 0.822 120.787 120.200 -0.392 0.000 2.340 39 E HA 0.304 4.651 4.350 -0.005 0.000 0.198 39 E C 1.933 178.311 176.600 -0.370 0.000 0.961 39 E CA 0.330 56.447 56.400 -0.472 0.000 0.905 39 E CB 0.249 29.385 29.700 -0.940 0.000 0.884 39 E HN 0.502 nan 8.360 nan 0.000 0.491 40 L N 0.536 121.540 121.223 -0.365 0.000 2.766 40 L HA 0.154 4.491 4.340 -0.005 0.000 0.242 40 L C -0.326 176.444 176.870 -0.167 0.000 1.136 40 L CA -0.076 54.596 54.840 -0.280 0.000 0.933 40 L CB 0.296 42.086 42.059 -0.449 0.000 1.241 40 L HN -0.146 nan 8.230 nan 0.000 0.522 41 D N 1.364 121.690 120.400 -0.124 0.000 2.800 41 D HA -0.160 4.477 4.640 -0.005 0.000 0.232 41 D C -0.202 176.084 176.300 -0.022 0.000 1.137 41 D CA 0.959 54.920 54.000 -0.065 0.000 0.718 41 D CB -1.114 39.652 40.800 -0.056 0.000 1.084 41 D HN 0.289 nan 8.370 nan 0.000 0.432 42 I N 0.725 121.303 120.570 0.014 0.000 2.418 42 I HA 0.145 4.312 4.170 -0.005 0.000 0.287 42 I C 0.084 176.273 176.117 0.120 0.000 1.008 42 I CA -0.755 60.602 61.300 0.094 0.000 1.104 42 I CB 1.986 40.107 38.000 0.201 0.000 1.264 42 I HN -0.263 nan 8.210 nan 0.000 0.438 43 D N 8.084 128.528 120.400 0.074 0.000 2.380 43 D HA 0.391 5.028 4.640 -0.005 0.000 0.230 43 D C -0.651 175.676 176.300 0.045 0.000 1.154 43 D CA -0.042 53.988 54.000 0.050 0.000 0.859 43 D CB 0.640 41.455 40.800 0.025 0.000 1.045 43 D HN 0.308 nan 8.370 nan 0.000 0.495 44 L N 2.447 123.688 121.223 0.029 0.000 2.399 44 L HA 0.511 4.848 4.340 -0.005 0.000 0.265 44 L C 1.151 178.007 176.870 -0.024 0.000 1.089 44 L CA -0.692 54.133 54.840 -0.026 0.000 0.802 44 L CB 1.645 43.629 42.059 -0.125 0.000 1.180 44 L HN 0.392 nan 8.230 nan 0.000 0.454 45 T N -4.166 110.370 114.554 -0.029 0.000 2.940 45 T HA 0.264 4.612 4.350 -0.005 0.000 0.288 45 T C 0.449 175.142 174.700 -0.011 0.000 1.045 45 T CA -0.807 61.290 62.100 -0.005 0.000 1.018 45 T CB 1.701 70.575 68.868 0.010 0.000 1.151 45 T HN 0.452 nan 8.240 nan 0.000 0.529 46 D N 0.270 120.700 120.400 0.050 0.000 2.116 46 D HA -0.151 4.487 4.640 -0.005 0.000 0.193 46 D C 1.728 178.073 176.300 0.075 0.000 0.998 46 D CA 1.665 55.740 54.000 0.125 0.000 0.836 46 D CB -0.143 40.756 40.800 0.165 0.000 0.951 46 D HN 0.866 nan 8.370 nan 0.000 0.449 47 E N -0.050 120.179 120.200 0.047 0.000 2.058 47 E HA -0.183 4.164 4.350 -0.005 0.000 0.194 47 E C 1.879 178.480 176.600 0.001 0.000 0.997 47 E CA 2.072 58.493 56.400 0.035 0.000 0.801 47 E CB 0.083 29.801 29.700 0.030 0.000 0.746 47 E HN 0.382 nan 8.360 nan 0.000 0.450 48 T N -1.286 113.253 114.554 -0.026 0.000 2.985 48 T HA -0.004 4.344 4.350 -0.005 0.000 0.266 48 T C 1.967 176.590 174.700 -0.128 0.000 1.076 48 T CA 0.672 62.743 62.100 -0.049 0.000 1.135 48 T CB -0.294 68.557 68.868 -0.029 0.000 0.890 48 T HN 0.134 nan 8.240 nan 0.000 0.480 49 I N 1.316 121.758 120.570 -0.213 0.000 2.226 49 I HA -0.125 4.042 4.170 -0.005 0.000 0.245 49 I C 2.948 178.861 176.117 -0.340 0.000 1.100 49 I CA 1.281 62.330 61.300 -0.419 0.000 1.374 49 I CB -0.316 37.236 38.000 -0.747 0.000 1.057 49 I HN 0.181 nan 8.210 nan 0.000 0.413 50 E N 0.750 120.857 120.200 -0.154 0.000 2.085 50 E HA -0.201 4.146 4.350 -0.005 0.000 0.194 50 E C 2.362 178.952 176.600 -0.016 0.000 0.994 50 E CA 1.288 57.689 56.400 0.002 0.000 0.801 50 E CB -0.327 29.440 29.700 0.112 0.000 0.743 50 E HN 0.508 nan 8.360 nan 0.000 0.453 51 L N 0.408 121.613 121.223 -0.031 0.000 2.046 51 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 51 L C 2.628 179.466 176.870 -0.053 0.000 1.077 51 L CA 0.582 55.411 54.840 -0.019 0.000 0.747 51 L CB -0.465 41.595 42.059 0.001 0.000 0.896 51 L HN 0.147 nan 8.230 nan 0.000 0.432 52 L N 0.015 121.172 121.223 -0.110 0.000 1.989 52 L HA -0.214 4.124 4.340 -0.005 0.000 0.211 52 L C 2.308 179.028 176.870 -0.250 0.000 1.071 52 L CA 1.823 56.556 54.840 -0.178 0.000 0.749 52 L CB -0.486 41.428 42.059 -0.242 0.000 0.890 52 L HN 0.099 nan 8.230 nan 0.000 0.431 53 L N -0.295 120.802 121.223 -0.210 0.000 2.131 53 L HA -0.178 4.160 4.340 -0.005 0.000 0.210 53 L C 2.275 179.099 176.870 -0.076 0.000 1.092 53 L CA 0.981 55.732 54.840 -0.148 0.000 0.759 53 L CB -0.857 41.166 42.059 -0.059 0.000 0.903 53 L HN 0.384 nan 8.230 nan 0.000 0.435 54 N N -0.631 118.046 118.700 -0.038 0.000 2.188 54 N HA -0.163 4.575 4.740 -0.005 0.000 0.184 54 N C 2.105 177.596 175.510 -0.030 0.000 1.018 54 N CA 1.471 54.515 53.050 -0.009 0.000 0.858 54 N CB -0.184 38.310 38.487 0.013 0.000 0.989 54 N HN 0.159 nan 8.380 nan 0.000 0.426 55 S N 0.112 115.777 115.700 -0.058 0.000 2.368 55 S HA -0.017 4.450 4.470 -0.005 0.000 0.224 55 S C 2.037 176.576 174.600 -0.102 0.000 1.029 55 S CA 0.652 58.842 58.200 -0.017 0.000 0.988 55 S CB -0.229 63.027 63.200 0.093 0.000 0.838 55 S HN 0.038 nan 8.310 nan 0.000 0.462 56 V N 2.260 121.979 119.914 -0.325 0.000 2.287 56 V HA -0.172 3.946 4.120 -0.005 0.000 0.248 56 V C 2.581 178.580 176.094 -0.158 0.000 1.053 56 V CA 2.263 64.357 62.300 -0.344 0.000 1.027 56 V CB -0.676 30.908 31.823 -0.399 0.000 0.646 56 V HN 0.539 nan 8.190 nan 0.000 0.447 57 K N 0.182 120.535 120.400 -0.078 0.000 2.057 57 K HA -0.178 4.139 4.320 -0.005 0.000 0.207 57 K C 2.219 178.858 176.600 0.065 0.000 1.049 57 K CA 1.548 57.843 56.287 0.013 0.000 0.931 57 K CB -0.353 32.181 32.500 0.057 0.000 0.714 57 K HN 0.407 nan 8.250 nan 0.000 0.440 58 A N 1.242 124.076 122.820 0.024 0.000 1.865 58 A HA -0.168 4.149 4.320 -0.005 0.000 0.217 58 A C 2.379 179.959 177.584 -0.007 0.000 1.191 58 A CA 2.159 54.215 52.037 0.031 0.000 0.623 58 A CB -1.014 17.995 19.000 0.015 0.000 0.826 58 A HN 0.514 nan 8.150 nan 0.000 0.444 59 A N -1.516 121.214 122.820 -0.150 0.000 1.908 59 A HA -0.104 4.213 4.320 -0.005 0.000 0.218 59 A C 2.159 179.567 177.584 -0.293 0.000 1.181 59 A CA 1.491 53.248 52.037 -0.468 0.000 0.627 59 A CB -0.768 17.711 19.000 -0.868 0.000 0.818 59 A HN 0.628 nan 8.150 nan 0.000 0.445 60 F N 0.540 120.295 119.950 -0.324 0.000 2.095 60 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 60 F C 2.472 178.326 175.800 0.089 0.000 1.104 60 F CA 0.890 58.703 58.000 -0.311 0.000 1.232 60 F CB -0.222 38.306 39.000 -0.788 0.000 0.987 60 F HN 0.337 nan 8.300 nan 0.000 0.475 61 G N 0.011 109.094 108.800 0.473 0.000 2.440 61 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.218 61 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.218 61 G C 1.561 176.720 174.900 0.430 0.000 1.154 61 G CA 0.707 46.105 45.100 0.496 0.000 0.767 61 G HN 0.280 nan 8.290 nan 0.000 0.552 62 K N -0.065 120.505 120.400 0.282 0.000 2.280 62 K HA 0.092 4.409 4.320 -0.005 0.000 0.202 62 K C 2.318 179.117 176.600 0.332 0.000 1.047 62 K CA 0.385 56.831 56.287 0.266 0.000 0.942 62 K CB -0.209 32.405 32.500 0.189 0.000 0.739 62 K HN 0.307 nan 8.250 nan 0.000 0.457 63 L N -0.297 121.123 121.223 0.329 0.000 2.362 63 L HA -0.108 4.229 4.340 -0.005 0.000 0.219 63 L C 1.400 178.333 176.870 0.104 0.000 1.134 63 L CA 0.800 55.771 54.840 0.218 0.000 0.807 63 L CB -0.263 41.858 42.059 0.103 0.000 0.927 63 L HN 0.087 nan 8.230 nan 0.000 0.447 64 F N -1.712 118.386 119.950 0.247 0.000 2.811 64 F HA -0.004 4.521 4.527 -0.004 0.000 0.301 64 F C 1.038 176.933 175.800 0.158 0.000 1.151 64 F CA -0.629 57.485 58.000 0.189 0.000 1.412 64 F CB -0.555 38.547 39.000 0.171 0.000 1.113 64 F HN -0.050 nan 8.300 nan 0.000 0.579 65 Y N 1.215 121.632 120.300 0.196 0.000 2.729 65 Y HA 0.298 4.845 4.550 -0.004 0.000 0.331 65 Y C 1.291 177.233 175.900 0.071 0.000 1.208 65 Y CA 0.328 58.500 58.100 0.120 0.000 1.521 65 Y CB 0.249 38.774 38.460 0.108 0.000 1.233 65 Y HN 0.313 nan 8.280 nan 0.000 0.539 66 G N 3.253 111.714 108.800 -0.566 0.000 2.184 66 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.264 66 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.264 66 G C 1.100 175.863 174.900 -0.229 0.000 0.975 66 G CA 0.524 45.336 45.100 -0.479 0.000 0.642 66 G HN 1.325 nan 8.290 nan 0.000 0.536 67 A N 0.187 122.947 122.820 -0.099 0.000 1.898 67 A HA 0.157 4.474 4.320 -0.005 0.000 0.216 67 A C 1.986 179.525 177.584 -0.076 0.000 1.181 67 A CA 2.104 54.112 52.037 -0.048 0.000 0.620 67 A CB -0.368 18.651 19.000 0.031 0.000 0.819 67 A HN 0.615 nan 8.150 nan 0.000 0.442 68 E N -0.918 119.236 120.200 -0.076 0.000 2.077 68 E HA -0.265 4.082 4.350 -0.005 0.000 0.193 68 E C 2.236 178.688 176.600 -0.247 0.000 0.989 68 E CA 1.428 57.756 56.400 -0.119 0.000 0.800 68 E CB -0.123 29.522 29.700 -0.093 0.000 0.746 68 E HN 0.689 nan 8.360 nan 0.000 0.452 69 Q N 1.293 120.874 119.800 -0.365 0.000 2.050 69 Q HA -0.138 4.200 4.340 -0.005 0.000 0.202 69 Q C 1.934 177.488 176.000 -0.744 0.000 0.980 69 Q CA 1.598 56.996 55.803 -0.676 0.000 0.840 69 Q CB 0.028 28.267 28.738 -0.831 0.000 0.898 69 Q HN 0.113 nan 8.270 nan 0.000 0.424 70 R N -0.378 119.883 120.500 -0.397 0.000 2.081 70 R HA -0.058 4.280 4.340 -0.005 0.000 0.235 70 R C 2.312 178.565 176.300 -0.080 0.000 1.131 70 R CA 1.148 57.183 56.100 -0.109 0.000 0.960 70 R CB -0.584 29.709 30.300 -0.013 0.000 0.856 70 R HN 0.349 nan 8.270 nan 0.000 0.436 71 A N 1.498 124.232 122.820 -0.144 0.000 1.877 71 A HA -0.184 4.133 4.320 -0.005 0.000 0.216 71 A C 2.127 179.620 177.584 -0.151 0.000 1.186 71 A CA 1.291 53.230 52.037 -0.162 0.000 0.620 71 A CB -0.405 18.482 19.000 -0.188 0.000 0.822 71 A HN 0.224 nan 8.150 nan 0.000 0.443 72 R N -1.641 118.747 120.500 -0.187 0.000 2.096 72 R HA -0.169 4.168 4.340 -0.005 0.000 0.235 72 R C 1.949 178.239 176.300 -0.016 0.000 1.127 72 R CA 1.428 57.441 56.100 -0.145 0.000 0.968 72 R CB -0.316 29.853 30.300 -0.218 0.000 0.861 72 R HN 0.735 nan 8.270 nan 0.000 0.440 73 W N 1.123 122.391 121.300 -0.054 0.000 2.465 73 W HA -0.020 4.637 4.660 -0.006 0.000 0.268 73 W C 1.296 177.788 176.519 -0.045 0.000 1.242 73 W CA 0.373 57.693 57.345 -0.043 0.000 1.248 73 W CB -0.601 28.837 29.460 -0.037 0.000 1.118 73 W HN 0.158 nan 8.180 nan 0.000 0.587 74 N N -0.582 118.207 118.700 0.150 0.000 2.398 74 N HA 0.046 4.783 4.740 -0.005 0.000 0.188 74 N C 1.549 177.064 175.510 0.009 0.000 1.122 74 N CA 1.140 54.224 53.050 0.057 0.000 0.866 74 N CB 0.312 38.805 38.487 0.011 0.000 0.970 74 N HN 0.172 nan 8.380 nan 0.000 0.462 75 G N 1.303 110.108 108.800 0.008 0.000 2.159 75 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.256 75 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.256 75 G C 0.210 175.081 174.900 -0.048 0.000 0.977 75 G CA -0.127 44.971 45.100 -0.004 0.000 0.652 75 G HN 0.282 nan 8.290 nan 0.000 0.531 76 R N -0.263 120.158 120.500 -0.132 0.000 2.528 76 R HA 0.453 4.791 4.340 -0.005 0.000 0.271 76 R C -0.042 176.138 176.300 -0.200 0.000 1.056 76 R CA -0.318 55.614 56.100 -0.281 0.000 1.117 76 R CB 0.598 30.520 30.300 -0.631 0.000 1.085 76 R HN 0.067 nan 8.270 nan 0.000 0.530 77 D N 1.212 121.534 120.400 -0.130 0.000 2.538 77 D HA 0.142 4.780 4.640 -0.005 0.000 0.231 77 D C -1.156 175.204 176.300 0.099 0.000 1.229 77 D CA -0.039 53.964 54.000 0.003 0.000 0.828 77 D CB 0.188 41.037 40.800 0.082 0.000 1.035 77 D HN 0.324 nan 8.370 nan 0.000 0.495 78 F N -1.477 118.488 119.950 0.024 0.000 2.645 78 F HA 0.550 5.074 4.527 -0.005 0.000 0.310 78 F C -1.031 174.803 175.800 0.056 0.000 1.102 78 F CA -1.503 56.520 58.000 0.039 0.000 0.952 78 F CB 0.672 39.694 39.000 0.036 0.000 1.326 78 F HN -0.357 nan 8.300 nan 0.000 0.456 79 I N 2.675 123.387 120.570 0.235 0.000 2.371 79 I HA 0.599 4.766 4.170 -0.005 0.000 0.290 79 I C 0.331 176.645 176.117 0.328 0.000 1.028 79 I CA -0.473 60.935 61.300 0.179 0.000 1.345 79 I CB 1.189 39.358 38.000 0.282 0.000 1.407 79 I HN 0.902 nan 8.210 nan 0.000 0.501 80 A N 5.041 127.971 122.820 0.184 0.000 2.281 80 A HA 0.454 4.771 4.320 -0.005 0.000 0.329 80 A C 0.648 178.316 177.584 0.140 0.000 1.122 80 A CA -0.606 51.578 52.037 0.245 0.000 0.850 80 A CB 0.841 19.967 19.000 0.210 0.000 1.207 80 A HN 0.752 nan 8.150 nan 0.000 0.495 81 L N 1.169 122.476 121.223 0.140 0.000 2.043 81 L HA -0.148 4.189 4.340 -0.005 0.000 0.212 81 L C 2.487 179.388 176.870 0.053 0.000 1.075 81 L CA 3.041 57.937 54.840 0.094 0.000 0.752 81 L CB -0.785 41.333 42.059 0.099 0.000 0.891 81 L HN 0.789 nan 8.230 nan 0.000 0.432 82 A N -1.158 121.697 122.820 0.058 0.000 2.076 82 A HA -0.199 4.118 4.320 -0.005 0.000 0.220 82 A C 1.806 179.406 177.584 0.027 0.000 1.160 82 A CA 1.825 53.887 52.037 0.042 0.000 0.653 82 A CB -0.685 18.343 19.000 0.047 0.000 0.801 82 A HN 0.598 nan 8.150 nan 0.000 0.455 83 D N -0.549 119.859 120.400 0.013 0.000 2.348 83 D HA 0.140 4.777 4.640 -0.005 0.000 0.211 83 D C 0.676 176.954 176.300 -0.035 0.000 0.998 83 D CA 0.139 54.133 54.000 -0.010 0.000 0.873 83 D CB -0.020 40.764 40.800 -0.026 0.000 0.925 83 D HN 0.398 nan 8.370 nan 0.000 0.524 84 L N 0.761 121.949 121.223 -0.058 0.000 2.453 84 L HA 0.137 4.474 4.340 -0.005 0.000 0.261 84 L C 1.103 177.961 176.870 -0.021 0.000 1.179 84 L CA -0.316 54.456 54.840 -0.112 0.000 0.813 84 L CB 0.324 42.280 42.059 -0.172 0.000 1.110 84 L HN -0.262 nan 8.230 nan 0.000 0.466 85 N N 1.211 119.921 118.700 0.017 0.000 2.484 85 N HA 0.215 4.952 4.740 -0.005 0.000 0.245 85 N C -0.326 175.231 175.510 0.079 0.000 1.184 85 N CA -0.035 53.072 53.050 0.095 0.000 0.884 85 N CB -0.399 38.212 38.487 0.206 0.000 1.182 85 N HN 0.344 nan 8.380 nan 0.000 0.493 86 I N 0.831 121.426 120.570 0.041 0.000 2.416 86 I HA 0.055 4.223 4.170 -0.005 0.000 0.288 86 I C 0.986 177.111 176.117 0.015 0.000 1.051 86 I CA -0.409 60.913 61.300 0.037 0.000 1.375 86 I CB 0.740 38.752 38.000 0.020 0.000 1.407 86 I HN 0.191 nan 8.210 nan 0.000 0.516 87 T N 2.878 117.424 114.554 -0.014 0.000 2.874 87 T HA 0.266 4.614 4.350 -0.005 0.000 0.281 87 T C 1.113 175.796 174.700 -0.028 0.000 0.994 87 T CA -0.888 61.189 62.100 -0.039 0.000 1.015 87 T CB 1.572 70.379 68.868 -0.101 0.000 1.028 87 T HN 0.426 nan 8.240 nan 0.000 0.523 88 K N 0.643 121.025 120.400 -0.031 0.000 2.103 88 K HA -0.111 4.206 4.320 -0.005 0.000 0.207 88 K C 2.502 179.078 176.600 -0.040 0.000 1.048 88 K CA 1.582 57.851 56.287 -0.030 0.000 0.930 88 K CB -1.065 31.416 32.500 -0.031 0.000 0.716 88 K HN 0.784 nan 8.250 nan 0.000 0.444 89 A N 1.321 124.111 122.820 -0.050 0.000 1.877 89 A HA -0.165 4.152 4.320 -0.005 0.000 0.216 89 A C 2.181 179.776 177.584 0.017 0.000 1.186 89 A CA 1.279 53.288 52.037 -0.048 0.000 0.620 89 A CB -0.572 18.400 19.000 -0.048 0.000 0.822 89 A HN 0.231 nan 8.150 nan 0.000 0.443 90 L N 0.091 121.342 121.223 0.045 0.000 2.093 90 L HA -0.114 4.223 4.340 -0.005 0.000 0.208 90 L C 2.104 179.028 176.870 0.091 0.000 1.085 90 L CA 2.340 57.259 54.840 0.131 0.000 0.755 90 L CB -0.815 41.312 42.059 0.112 0.000 0.904 90 L HN 0.531 nan 8.230 nan 0.000 0.435 91 E N -0.563 119.658 120.200 0.034 0.000 2.097 91 E HA -0.310 4.037 4.350 -0.005 0.000 0.196 91 E C 2.085 178.693 176.600 0.013 0.000 1.000 91 E CA 1.630 58.044 56.400 0.024 0.000 0.804 91 E CB -0.099 29.605 29.700 0.008 0.000 0.740 91 E HN 0.629 nan 8.360 nan 0.000 0.454 92 E N -0.236 119.942 120.200 -0.036 0.000 2.051 92 E HA -0.221 4.126 4.350 -0.005 0.000 0.192 92 E C 1.813 178.359 176.600 -0.089 0.000 0.991 92 E CA 1.197 57.540 56.400 -0.095 0.000 0.799 92 E CB -0.014 29.576 29.700 -0.184 0.000 0.748 92 E HN 0.433 nan 8.360 nan 0.000 0.449 93 H N 0.042 119.131 119.070 0.031 0.000 2.352 93 H HA -0.107 4.443 4.556 -0.010 0.000 0.299 93 H C 2.153 177.531 175.328 0.083 0.000 1.097 93 H CA 1.691 57.770 56.048 0.052 0.000 1.311 93 H CB 0.027 29.814 29.762 0.042 0.000 1.377 93 H HN 0.203 nan 8.280 nan 0.000 0.504 94 I N 0.669 121.344 120.570 0.175 0.000 2.179 94 I HA -0.266 3.901 4.170 -0.005 0.000 0.242 94 I C 2.141 178.362 176.117 0.173 0.000 1.088 94 I CA 1.358 62.750 61.300 0.154 0.000 1.357 94 I CB -0.205 37.846 38.000 0.085 0.000 1.051 94 I HN 0.219 nan 8.210 nan 0.000 0.409 95 K N 0.618 121.080 120.400 0.103 0.000 2.063 95 K HA -0.171 4.146 4.320 -0.005 0.000 0.208 95 K C 1.904 178.547 176.600 0.071 0.000 1.048 95 K CA 1.522 57.852 56.287 0.071 0.000 0.928 95 K CB -0.248 32.271 32.500 0.031 0.000 0.713 95 K HN 0.286 nan 8.250 nan 0.000 0.442 96 N N 0.682 119.432 118.700 0.084 0.000 2.166 96 N HA -0.171 4.567 4.740 -0.005 0.000 0.186 96 N C 1.575 177.152 175.510 0.111 0.000 1.019 96 N CA 0.972 54.072 53.050 0.083 0.000 0.856 96 N CB -0.393 38.151 38.487 0.096 0.000 0.993 96 N HN 0.126 nan 8.380 nan 0.000 0.426 97 F N 2.027 122.001 119.950 0.039 0.000 2.134 97 F HA -0.153 4.368 4.527 -0.010 0.000 0.299 97 F C 2.151 177.953 175.800 0.004 0.000 1.097 97 F CA 1.441 59.451 58.000 0.017 0.000 1.264 97 F CB -0.302 38.706 39.000 0.013 0.000 1.001 97 F HN 0.038 nan 8.300 nan 0.000 0.479 98 Q N 0.451 120.199 119.800 -0.087 0.000 2.291 98 Q HA -0.185 4.152 4.340 -0.005 0.000 0.206 98 Q C 1.725 177.609 176.000 -0.194 0.000 0.976 98 Q CA 1.611 57.309 55.803 -0.176 0.000 0.875 98 Q CB -0.257 28.483 28.738 0.003 0.000 0.927 98 Q HN 0.561 nan 8.270 nan 0.000 0.450 99 K N 0.128 120.449 120.400 -0.132 0.000 2.444 99 K HA 0.114 4.432 4.320 -0.005 0.000 0.193 99 K C 0.117 176.645 176.600 -0.120 0.000 1.024 99 K CA 0.070 56.298 56.287 -0.098 0.000 1.077 99 K CB 0.235 32.711 32.500 -0.041 0.000 0.833 99 K HN 0.103 nan 8.250 nan 0.000 0.517 100 I N 2.777 123.216 120.570 -0.218 0.000 2.416 100 I HA 0.010 4.177 4.170 -0.005 0.000 0.288 100 I C 1.105 177.103 176.117 -0.199 0.000 1.051 100 I CA -0.214 60.973 61.300 -0.188 0.000 1.375 100 I CB 1.252 39.103 38.000 -0.249 0.000 1.407 100 I HN 0.186 nan 8.210 nan 0.000 0.516 101 E N 3.910 124.057 120.200 -0.089 0.000 2.140 101 E HA -0.092 4.255 4.350 -0.005 0.000 0.191 101 E C 0.699 177.269 176.600 -0.049 0.000 0.973 101 E CA 0.182 56.542 56.400 -0.066 0.000 0.829 101 E CB 0.178 29.864 29.700 -0.024 0.000 0.781 101 E HN 0.604 nan 8.360 nan 0.000 0.466 102 Q N 1.927 121.725 119.800 -0.005 0.000 2.330 102 Q HA -0.043 4.295 4.340 -0.005 0.000 0.279 102 Q C -0.249 175.727 176.000 -0.039 0.000 1.024 102 Q CA -0.136 55.687 55.803 0.032 0.000 0.900 102 Q CB 0.738 29.585 28.738 0.181 0.000 1.221 102 Q HN -0.103 nan 8.270 nan 0.000 0.396 106 V N 0.907 120.871 119.914 0.084 0.000 2.332 106 V HA -0.150 3.967 4.120 -0.005 0.000 0.248 106 V C 2.491 178.635 176.094 0.084 0.000 1.055 106 V CA 2.438 64.776 62.300 0.062 0.000 1.038 106 V CB -0.194 31.669 31.823 0.066 0.000 0.651 106 V HN 0.307 nan 8.190 nan 0.000 0.450 107 D N -0.077 120.385 120.400 0.105 0.000 2.144 107 D HA -0.161 4.477 4.640 -0.005 0.000 0.199 107 D C 2.179 178.541 176.300 0.103 0.000 0.984 107 D CA 1.368 55.431 54.000 0.105 0.000 0.834 107 D CB -0.063 40.794 40.800 0.094 0.000 0.955 107 D HN 0.551 nan 8.370 nan 0.000 0.465 108 E N 0.405 120.663 120.200 0.096 0.000 2.107 108 E HA -0.012 4.336 4.350 -0.005 0.000 0.191 108 E C 2.311 179.000 176.600 0.148 0.000 0.982 108 E CA 0.265 56.729 56.400 0.107 0.000 0.809 108 E CB -0.191 29.562 29.700 0.087 0.000 0.756 108 E HN 0.239 nan 8.360 nan 0.000 0.459 109 L N 0.418 121.716 121.223 0.125 0.000 2.141 109 L HA -0.087 4.251 4.340 -0.005 0.000 0.209 109 L C 2.358 179.334 176.870 0.178 0.000 1.094 109 L CA 0.595 55.522 54.840 0.146 0.000 0.763 109 L CB -0.295 41.787 42.059 0.040 0.000 0.908 109 L HN 0.208 nan 8.230 nan 0.000 0.437 110 L N 0.035 121.340 121.223 0.137 0.000 2.017 110 L HA -0.266 4.071 4.340 -0.005 0.000 0.208 110 L C 2.578 179.543 176.870 0.160 0.000 1.073 110 L CA 1.734 56.661 54.840 0.146 0.000 0.745 110 L CB -0.158 41.998 42.059 0.162 0.000 0.894 110 L HN 0.380 nan 8.230 nan 0.000 0.432 111 E N -1.162 119.132 120.200 0.156 0.000 2.077 111 E HA -0.302 4.045 4.350 -0.005 0.000 0.193 111 E C 2.082 178.764 176.600 0.137 0.000 0.989 111 E CA 1.364 57.842 56.400 0.131 0.000 0.800 111 E CB -0.232 29.535 29.700 0.111 0.000 0.746 111 E HN 0.497 nan 8.360 nan 0.000 0.452 112 Y N 1.549 121.891 120.300 0.070 0.000 2.128 112 Y HA -0.223 4.324 4.550 -0.005 0.000 0.284 112 Y C 2.068 178.011 175.900 0.071 0.000 1.154 112 Y CA 2.162 60.307 58.100 0.075 0.000 1.149 112 Y CB -0.228 38.310 38.460 0.131 0.000 0.976 112 Y HN 0.179 nan 8.280 nan 0.000 0.505 113 I N -1.183 119.475 120.570 0.147 0.000 2.830 113 I HA 0.156 4.324 4.170 -0.005 0.000 0.263 113 I C 1.390 177.501 176.117 -0.010 0.000 1.230 113 I CA 0.735 62.064 61.300 0.048 0.000 1.480 113 I CB -1.056 37.014 38.000 0.115 0.000 1.095 113 I HN 0.223 nan 8.210 nan 0.000 0.455 114 A N 1.317 124.138 122.820 0.002 0.000 2.519 114 A HA -0.282 4.036 4.320 -0.005 0.000 0.297 114 A C 0.245 177.829 177.584 0.001 0.000 1.472 114 A CA 0.590 52.617 52.037 -0.017 0.000 0.739 114 A CB -2.749 16.199 19.000 -0.085 0.000 1.096 114 A HN 0.696 nan 8.150 nan 0.000 0.414 115 F N 0.049 119.923 119.950 -0.128 0.000 2.495 115 F HA 0.574 5.100 4.527 -0.002 0.000 0.365 115 F C 0.430 176.101 175.800 -0.214 0.000 1.090 115 F CA 0.073 57.941 58.000 -0.220 0.000 1.235 115 F CB 0.325 39.093 39.000 -0.385 0.000 1.119 115 F HN 0.308 nan 8.300 nan 0.000 0.562 116 I N 8.510 128.471 120.570 -1.015 0.000 2.448 116 I HA 0.263 4.430 4.170 -0.005 0.000 0.281 116 I C -2.163 173.181 176.117 -1.287 0.000 1.027 116 I CA -2.137 58.627 61.300 -0.892 0.000 1.111 116 I CB 1.469 39.196 38.000 -0.455 0.000 1.236 116 I HN 0.449 nan 8.210 nan 0.000 0.452 117 P HA 0.163 nan 4.420 nan 0.000 0.271 117 P C -2.418 174.467 177.300 -0.691 0.000 1.218 117 P CA -1.396 60.928 63.100 -1.294 0.000 0.780 117 P CB -0.043 30.656 31.700 -1.669 0.000 0.901 118 P HA 0.066 nan 4.420 nan 0.000 0.218 118 P C -0.368 176.847 177.300 -0.141 0.000 1.793 118 P CA 0.008 62.979 63.100 -0.215 0.000 0.941 118 P CB -0.222 31.427 31.700 -0.085 0.000 1.919 119 V N -2.627 117.178 119.914 -0.182 0.000 3.078 119 V HA 0.602 4.719 4.120 -0.005 0.000 0.311 119 V C -0.140 175.900 176.094 -0.090 0.000 1.138 119 V CA -1.077 61.170 62.300 -0.088 0.000 1.007 119 V CB 2.751 34.559 31.823 -0.026 0.000 1.045 119 V HN -0.133 nan 8.190 nan 0.000 0.432 123 V N 1.922 121.928 119.914 0.153 0.000 2.407 123 V HA 0.654 4.772 4.120 -0.005 0.000 0.278 123 V C 1.421 177.610 176.094 0.158 0.000 1.037 123 V CA -0.280 62.159 62.300 0.231 0.000 0.900 123 V CB 0.948 32.928 31.823 0.262 0.000 0.983 123 V HN 0.761 nan 8.190 nan 0.000 0.459 124 G N 2.908 111.846 108.800 0.230 0.000 2.491 124 G HA2 0.134 4.091 3.960 -0.005 0.000 0.238 124 G HA3 0.134 4.091 3.960 -0.005 0.000 0.238 124 G C 0.733 175.587 174.900 -0.078 0.000 1.277 124 G CA -0.249 44.825 45.100 -0.044 0.000 0.851 124 G HN 0.747 nan 8.290 nan 0.000 0.573 125 E N 1.123 121.230 120.200 -0.155 0.000 2.153 125 E HA -0.113 4.234 4.350 -0.005 0.000 0.194 125 E C 1.821 178.365 176.600 -0.094 0.000 0.988 125 E CA 1.014 57.342 56.400 -0.121 0.000 0.811 125 E CB 0.067 29.698 29.700 -0.115 0.000 0.746 125 E HN 0.546 nan 8.360 nan 0.000 0.466 126 D N 0.434 120.787 120.400 -0.078 0.000 2.144 126 D HA -0.131 4.506 4.640 -0.005 0.000 0.200 126 D C 2.004 178.313 176.300 0.016 0.000 0.978 126 D CA 0.380 54.365 54.000 -0.025 0.000 0.833 126 D CB -0.180 40.616 40.800 -0.008 0.000 0.961 126 D HN 0.117 nan 8.370 nan 0.000 0.470 127 L N 1.152 122.402 121.223 0.045 0.000 2.027 127 L HA -0.092 4.245 4.340 -0.005 0.000 0.206 127 L C 1.817 178.673 176.870 -0.024 0.000 1.074 127 L CA 1.720 56.624 54.840 0.107 0.000 0.745 127 L CB -0.409 41.778 42.059 0.213 0.000 0.898 127 L HN -0.227 nan 8.230 nan 0.000 0.433 128 K N -0.288 119.966 120.400 -0.244 0.000 2.074 128 K HA -0.137 4.180 4.320 -0.005 0.000 0.209 128 K C 2.087 178.477 176.600 -0.349 0.000 1.048 128 K CA 1.639 57.532 56.287 -0.657 0.000 0.926 128 K CB -0.518 31.725 32.500 -0.428 0.000 0.713 128 K HN 0.407 nan 8.250 nan 0.000 0.444 129 S N 1.200 116.827 115.700 -0.122 0.000 2.442 129 S HA -0.087 4.380 4.470 -0.005 0.000 0.236 129 S C 1.331 175.972 174.600 0.068 0.000 1.007 129 S CA 0.929 59.120 58.200 -0.015 0.000 0.965 129 S CB -0.001 63.198 63.200 -0.001 0.000 0.773 129 S HN 0.262 nan 8.310 nan 0.000 0.504 130 E N -0.099 120.169 120.200 0.114 0.000 2.479 130 E HA 0.096 4.444 4.350 -0.005 0.000 0.193 130 E C 0.852 177.645 176.600 0.322 0.000 1.049 130 E CA 0.092 56.608 56.400 0.193 0.000 0.870 130 E CB -0.102 29.708 29.700 0.184 0.000 0.944 130 E HN 0.517 nan 8.360 nan 0.000 0.492 131 Y N 1.822 122.234 120.300 0.187 0.000 2.274 131 Y HA -0.202 4.345 4.550 -0.004 0.000 0.290 131 Y C 2.361 178.349 175.900 0.146 0.000 1.145 131 Y CA 1.230 59.495 58.100 0.274 0.000 1.203 131 Y CB -0.467 38.183 38.460 0.316 0.000 0.984 131 Y HN 0.205 nan 8.280 nan 0.000 0.533 132 R N -0.068 120.597 120.500 0.276 0.000 2.092 132 R HA -0.128 4.210 4.340 -0.005 0.000 0.231 132 R C 1.577 177.906 176.300 0.049 0.000 1.119 132 R CA 1.647 57.840 56.100 0.155 0.000 0.970 132 R CB -0.568 29.848 30.300 0.192 0.000 0.864 132 R HN 0.185 nan 8.270 nan 0.000 0.440 133 N N 1.230 120.011 118.700 0.135 0.000 2.171 133 N HA 0.005 4.742 4.740 -0.005 0.000 0.184 133 N C 1.217 176.673 175.510 -0.090 0.000 1.021 133 N CA 0.832 53.964 53.050 0.137 0.000 0.854 133 N CB -0.167 38.442 38.487 0.203 0.000 0.994 133 N HN 0.202 nan 8.380 nan 0.000 0.426 137 G N 1.396 109.944 108.800 -0.419 0.000 2.418 137 G HA2 -0.057 3.901 3.960 -0.005 0.000 0.217 137 G HA3 -0.057 3.901 3.960 -0.005 0.000 0.217 137 G C 1.794 176.637 174.900 -0.095 0.000 1.158 137 G CA 1.194 46.242 45.100 -0.087 0.000 0.771 137 G HN 0.416 nan 8.290 nan 0.000 0.545 138 L N -0.227 120.888 121.223 -0.179 0.000 2.093 138 L HA 0.030 4.368 4.340 -0.005 0.000 0.208 138 L C 2.872 179.743 176.870 0.001 0.000 1.085 138 L CA 0.396 55.178 54.840 -0.096 0.000 0.755 138 L CB -0.293 41.620 42.059 -0.244 0.000 0.904 138 L HN 0.189 nan 8.230 nan 0.000 0.435 139 L N -0.694 120.469 121.223 -0.100 0.000 2.056 139 L HA -0.132 4.205 4.340 -0.005 0.000 0.207 139 L C 1.405 178.355 176.870 0.133 0.000 1.078 139 L CA 0.668 55.522 54.840 0.025 0.000 0.749 139 L CB -0.236 41.826 42.059 0.004 0.000 0.901 139 L HN 0.152 nan 8.230 nan 0.000 0.433 143 A N 0.859 123.767 122.820 0.147 0.000 1.908 143 A HA -0.219 4.099 4.320 -0.005 0.000 0.218 143 A C 1.915 179.486 177.584 -0.022 0.000 1.181 143 A CA 2.454 54.497 52.037 0.011 0.000 0.627 143 A CB -0.479 18.324 19.000 -0.329 0.000 0.818 143 A HN 0.439 nan 8.150 nan 0.000 0.445 144 D N -0.537 119.842 120.400 -0.036 0.000 2.097 144 D HA -0.118 4.519 4.640 -0.005 0.000 0.195 144 D C 1.801 178.096 176.300 -0.008 0.000 0.989 144 D CA 1.616 55.611 54.000 -0.009 0.000 0.827 144 D CB -0.098 40.722 40.800 0.033 0.000 0.966 144 D HN 0.153 nan 8.370 nan 0.000 0.456 145 V N 0.485 120.378 119.914 -0.035 0.000 2.358 145 V HA -0.180 3.938 4.120 -0.005 0.000 0.246 145 V C 2.561 178.658 176.094 0.005 0.000 1.047 145 V CA 1.191 63.465 62.300 -0.042 0.000 1.035 145 V CB -0.415 31.337 31.823 -0.119 0.000 0.658 145 V HN 0.285 nan 8.190 nan 0.000 0.452 146 I N -0.258 120.335 120.570 0.039 0.000 2.163 146 I HA -0.297 3.870 4.170 -0.005 0.000 0.243 146 I C 2.591 178.745 176.117 0.062 0.000 1.085 146 I CA 1.792 63.138 61.300 0.076 0.000 1.347 146 I CB -0.420 37.653 38.000 0.120 0.000 1.044 146 I HN 0.248 nan 8.210 nan 0.000 0.408 147 K N 0.621 121.045 120.400 0.039 0.000 2.097 147 K HA -0.172 4.146 4.320 -0.005 0.000 0.206 147 K C 2.003 178.622 176.600 0.031 0.000 1.049 147 K CA 1.286 57.589 56.287 0.026 0.000 0.933 147 K CB -0.084 32.418 32.500 0.003 0.000 0.717 147 K HN 0.285 nan 8.250 nan 0.000 0.442 148 K N -0.525 119.894 120.400 0.032 0.000 2.400 148 K HA 0.056 4.374 4.320 -0.005 0.000 0.194 148 K C 1.517 178.155 176.600 0.063 0.000 1.033 148 K CA 0.594 56.903 56.287 0.036 0.000 1.021 148 K CB 0.521 33.035 32.500 0.024 0.000 0.808 148 K HN 0.078 nan 8.250 nan 0.000 0.505 149 A N 0.193 123.067 122.820 0.089 0.000 2.138 149 A HA -0.003 4.314 4.320 -0.005 0.000 0.203 149 A C 1.964 179.672 177.584 0.207 0.000 1.286 149 A CA 0.554 52.698 52.037 0.179 0.000 0.929 149 A CB -0.093 19.019 19.000 0.187 0.000 0.975 149 A HN 0.273 nan 8.150 nan 0.000 0.480 150 T N -4.245 110.396 114.554 0.144 0.000 2.976 150 T HA 0.346 4.694 4.350 -0.005 0.000 0.257 150 T C 1.670 176.409 174.700 0.065 0.000 1.051 150 T CA 1.380 63.553 62.100 0.123 0.000 1.141 150 T CB -0.267 68.666 68.868 0.109 0.000 0.881 150 T HN 1.655 nan 8.240 nan 0.000 0.461 151 G N 1.272 110.102 108.800 0.051 0.000 2.168 151 G HA2 -0.233 3.725 3.960 -0.005 0.000 0.263 151 G HA3 -0.233 3.725 3.960 -0.005 0.000 0.263 151 G C -0.226 174.687 174.900 0.023 0.000 0.977 151 G CA 0.341 45.458 45.100 0.029 0.000 0.659 151 G HN 0.695 nan 8.290 nan 0.000 0.533 152 E N -0.899 119.320 120.200 0.031 0.000 2.218 152 E HA 0.457 4.804 4.350 -0.005 0.000 0.263 152 E C 0.993 177.612 176.600 0.031 0.000 0.879 152 E CA -0.893 55.523 56.400 0.027 0.000 0.762 152 E CB 1.405 31.124 29.700 0.031 0.000 1.166 152 E HN 0.189 nan 8.360 nan 0.000 0.415 153 R N 3.074 123.588 120.500 0.022 0.000 2.105 153 R HA -0.098 4.239 4.340 -0.005 0.000 0.239 153 R C 0.437 176.756 176.300 0.032 0.000 1.135 153 R CA 1.357 57.471 56.100 0.022 0.000 0.967 153 R CB 0.247 30.554 30.300 0.011 0.000 0.861 153 R HN 0.171 nan 8.270 nan 0.000 0.442 154 K N 1.638 122.055 120.400 0.028 0.000 2.423 154 K HA 0.282 4.599 4.320 -0.005 0.000 0.234 154 K C -2.441 174.180 176.600 0.034 0.000 1.051 154 K CA -2.348 53.957 56.287 0.030 0.000 1.021 154 K CB 1.334 33.846 32.500 0.021 0.000 1.474 154 K HN -0.028 nan 8.250 nan 0.000 0.474 155 P HA -0.045 nan 4.420 nan 0.000 0.268 155 P C -0.315 177.008 177.300 0.039 0.000 1.204 155 P CA -0.072 63.058 63.100 0.049 0.000 0.768 155 P CB 1.021 32.761 31.700 0.067 0.000 0.842 156 S N 2.629 118.351 115.700 0.038 0.000 2.624 156 S HA 0.183 4.650 4.470 -0.005 0.000 0.263 156 S C 1.431 176.054 174.600 0.039 0.000 1.287 156 S CA -0.600 57.619 58.200 0.032 0.000 0.990 156 S CB 0.848 64.064 63.200 0.026 0.000 0.950 156 S HN 0.451 nan 8.310 nan 0.000 0.561 157 R N 0.685 121.205 120.500 0.033 0.000 2.094 157 R HA -0.148 4.189 4.340 -0.005 0.000 0.239 157 R C 1.773 178.103 176.300 0.051 0.000 1.137 157 R CA 1.967 58.089 56.100 0.037 0.000 0.943 157 R CB -0.709 29.609 30.300 0.031 0.000 0.850 157 R HN 0.790 nan 8.270 nan 0.000 0.433 158 E N 0.536 120.764 120.200 0.046 0.000 2.110 158 E HA -0.075 4.272 4.350 -0.005 0.000 0.193 158 E C 1.076 177.732 176.600 0.094 0.000 0.988 158 E CA 0.857 57.291 56.400 0.057 0.000 0.804 158 E CB -0.440 29.277 29.700 0.029 0.000 0.745 158 E HN 0.403 nan 8.360 nan 0.000 0.458 162 F N 2.749 122.714 119.950 0.025 0.000 2.146 162 F HA -0.116 4.406 4.527 -0.007 0.000 0.298 162 F C 1.980 177.795 175.800 0.025 0.000 1.096 162 F CA 1.416 59.429 58.000 0.022 0.000 1.275 162 F CB -0.119 38.892 39.000 0.017 0.000 1.008 162 F HN -0.140 nan 8.300 nan 0.000 0.480 163 V N 0.757 120.628 119.914 -0.073 0.000 2.287 163 V HA -0.347 3.770 4.120 -0.005 0.000 0.248 163 V C 2.810 178.823 176.094 -0.135 0.000 1.053 163 V CA 1.977 64.181 62.300 -0.159 0.000 1.027 163 V CB -1.660 30.168 31.823 0.007 0.000 0.646 163 V HN 0.483 nan 8.190 nan 0.000 0.447 164 A N -1.053 121.753 122.820 -0.023 0.000 1.908 164 A HA -0.319 3.998 4.320 -0.005 0.000 0.218 164 A C 2.175 179.737 177.584 -0.037 0.000 1.181 164 A CA 2.155 54.198 52.037 0.010 0.000 0.627 164 A CB -0.517 18.509 19.000 0.043 0.000 0.818 164 A HN 0.653 nan 8.150 nan 0.000 0.445 165 Q N -0.497 119.261 119.800 -0.070 0.000 2.050 165 Q HA -0.168 4.170 4.340 -0.005 0.000 0.202 165 Q C 2.189 178.105 176.000 -0.140 0.000 0.980 165 Q CA 1.848 57.605 55.803 -0.075 0.000 0.840 165 Q CB -0.474 28.243 28.738 -0.036 0.000 0.898 165 Q HN 0.961 nan 8.270 nan 0.000 0.424 166 I N -2.823 117.568 120.570 -0.298 0.000 2.617 166 I HA -0.109 4.058 4.170 -0.005 0.000 0.256 166 I C 2.029 178.049 176.117 -0.161 0.000 1.167 166 I CA 0.578 61.711 61.300 -0.280 0.000 1.469 166 I CB -0.305 37.418 38.000 -0.463 0.000 1.098 166 I HN -0.099 nan 8.210 nan 0.000 0.436 167 V N 2.536 122.366 119.914 -0.140 0.000 2.295 167 V HA -0.318 3.800 4.120 -0.005 0.000 0.246 167 V C 2.413 178.570 176.094 0.105 0.000 1.049 167 V CA 2.603 64.877 62.300 -0.044 0.000 1.024 167 V CB -0.951 30.782 31.823 -0.149 0.000 0.648 167 V HN 0.571 nan 8.190 nan 0.000 0.447 168 D N 0.047 120.478 120.400 0.052 0.000 2.190 168 D HA -0.221 4.417 4.640 -0.005 0.000 0.200 168 D C 1.946 178.288 176.300 0.069 0.000 0.992 168 D CA 1.171 55.218 54.000 0.079 0.000 0.854 168 D CB -0.036 40.784 40.800 0.033 0.000 0.936 168 D HN 0.226 nan 8.370 nan 0.000 0.462 169 K N -0.144 120.263 120.400 0.012 0.000 2.525 169 K HA 0.025 4.342 4.320 -0.005 0.000 0.192 169 K C 1.422 177.993 176.600 -0.048 0.000 1.029 169 K CA 0.434 56.709 56.287 -0.019 0.000 1.029 169 K CB 0.633 33.111 32.500 -0.037 0.000 0.814 169 K HN 0.387 nan 8.250 nan 0.000 0.503 170 V N -3.420 116.460 119.914 -0.057 0.000 3.528 170 V HA 0.346 4.464 4.120 -0.005 0.000 0.294 170 V C 0.478 176.360 176.094 -0.354 0.000 1.404 170 V CA -0.355 61.828 62.300 -0.195 0.000 1.065 170 V CB -0.579 31.089 31.823 -0.258 0.000 0.904 170 V HN -0.141 nan 8.190 nan 0.000 0.435 171 F N 0.000 119.913 119.950 -0.061 0.000 2.286 171 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 171 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 171 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 171 F HN 0.000 nan 8.300 nan 0.000 0.574