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 2yr2_1_A DATA FIRST_RESID 5 DATA SEQUENCE NENRIQIMST IAKIYRAMSR ELNRRLGELN LSYLDFLVLR ATSDGPKTMA DATA SEQUENCE YLANRYFVTQ SAITASVDKL EEMGLVVRVR DREDRRKILI EITEKGLETF DATA SEQUENCE NKGIEIYKKL ANEVTGDLSE DEVILVLDKI SKILKRIEEI SQ 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.513 175.510 0.005 0.000 1.280 5 N CA 0.000 53.053 53.050 0.005 0.000 0.885 5 N CB 0.000 38.490 38.487 0.005 0.000 1.341 6 E N 0.257 120.461 120.200 0.006 0.000 2.660 6 E HA 0.076 4.427 4.350 0.002 0.000 0.216 6 E C 0.087 176.692 176.600 0.008 0.000 0.986 6 E CA -0.247 56.157 56.400 0.007 0.000 1.037 6 E CB 0.186 29.890 29.700 0.007 0.000 1.041 6 E HN 0.625 nan 8.360 nan 0.000 0.480 7 N N 1.320 120.024 118.700 0.008 0.000 2.084 7 N HA -0.131 4.610 4.740 0.002 0.000 0.190 7 N C 1.664 177.180 175.510 0.010 0.000 1.030 7 N CA 1.009 54.064 53.050 0.009 0.000 0.849 7 N CB -0.154 38.338 38.487 0.008 0.000 1.012 7 N HN 0.209 nan 8.380 nan 0.000 0.423 8 R N 0.411 120.916 120.500 0.008 0.000 2.073 8 R HA 0.011 4.352 4.340 0.002 0.000 0.234 8 R C 2.095 178.401 176.300 0.010 0.000 1.134 8 R CA 0.669 56.774 56.100 0.009 0.000 0.952 8 R CB -0.270 30.034 30.300 0.007 0.000 0.850 8 R HN 0.162 nan 8.270 nan 0.000 0.433 9 I N 1.482 122.058 120.570 0.010 0.000 2.394 9 I HA -0.246 3.925 4.170 0.002 0.000 0.251 9 I C 2.199 178.324 176.117 0.014 0.000 1.136 9 I CA 1.546 62.852 61.300 0.011 0.000 1.425 9 I CB -0.502 37.504 38.000 0.010 0.000 1.079 9 I HN 0.231 nan 8.210 nan 0.000 0.425 10 Q N 0.607 120.415 119.800 0.014 0.000 2.224 10 Q HA -0.147 4.195 4.340 0.002 0.000 0.203 10 Q C 2.164 178.175 176.000 0.018 0.000 0.970 10 Q CA 1.505 57.318 55.803 0.015 0.000 0.865 10 Q CB -0.094 28.652 28.738 0.013 0.000 0.922 10 Q HN 0.537 nan 8.270 nan 0.000 0.445 11 I N -0.211 120.370 120.570 0.017 0.000 2.202 11 I HA -0.246 3.925 4.170 0.002 0.000 0.242 11 I C 1.863 177.995 176.117 0.024 0.000 1.091 11 I CA 0.749 62.061 61.300 0.020 0.000 1.368 11 I CB -0.166 37.844 38.000 0.017 0.000 1.058 11 I HN 0.366 nan 8.210 nan 0.000 0.410 12 M N 0.288 119.901 119.600 0.021 0.000 2.175 12 M HA -0.115 4.367 4.480 0.002 0.000 0.264 12 M C 2.618 178.937 176.300 0.031 0.000 1.063 12 M CA 1.782 57.096 55.300 0.023 0.000 1.119 12 M CB -1.586 31.024 32.600 0.016 0.000 1.377 12 M HN 0.322 nan 8.290 nan 0.000 0.415 13 S N -1.134 114.583 115.700 0.029 0.000 2.428 13 S HA -0.050 4.421 4.470 0.002 0.000 0.230 13 S C 1.870 176.494 174.600 0.040 0.000 1.014 13 S CA 1.360 59.580 58.200 0.034 0.000 0.957 13 S CB -0.804 62.413 63.200 0.028 0.000 0.784 13 S HN 0.425 nan 8.310 nan 0.000 0.499 14 T N 2.640 117.216 114.554 0.036 0.000 2.857 14 T HA 0.225 4.576 4.350 0.002 0.000 0.266 14 T C 1.666 176.398 174.700 0.052 0.000 1.048 14 T CA 1.082 63.204 62.100 0.038 0.000 1.139 14 T CB -0.386 68.500 68.868 0.030 0.000 0.874 14 T HN 0.365 nan 8.240 nan 0.000 0.455 15 I N 1.366 121.970 120.570 0.057 0.000 2.286 15 I HA -0.183 3.988 4.170 0.002 0.000 0.248 15 I C 2.850 179.036 176.117 0.114 0.000 1.115 15 I CA 1.024 62.370 61.300 0.077 0.000 1.392 15 I CB -0.378 37.660 38.000 0.062 0.000 1.065 15 I HN 0.201 nan 8.210 nan 0.000 0.418 16 A N 0.658 123.537 122.820 0.099 0.000 1.898 16 A HA -0.205 4.116 4.320 0.002 0.000 0.216 16 A C 2.312 179.987 177.584 0.152 0.000 1.181 16 A CA 1.491 53.608 52.037 0.132 0.000 0.620 16 A CB -0.379 18.675 19.000 0.090 0.000 0.819 16 A HN 0.286 nan 8.150 nan 0.000 0.442 17 K N -0.480 119.976 120.400 0.093 0.000 2.057 17 K HA -0.030 4.291 4.320 0.002 0.000 0.207 17 K C 1.787 178.415 176.600 0.047 0.000 1.049 17 K CA 1.475 57.799 56.287 0.061 0.000 0.931 17 K CB -0.331 32.192 32.500 0.038 0.000 0.714 17 K HN 0.524 nan 8.250 nan 0.000 0.440 18 I N 0.005 120.611 120.570 0.061 0.000 2.226 18 I HA -0.301 3.871 4.170 0.002 0.000 0.245 18 I C 2.324 178.458 176.117 0.029 0.000 1.100 18 I CA 1.144 62.467 61.300 0.039 0.000 1.374 18 I CB -0.262 37.773 38.000 0.059 0.000 1.057 18 I HN 0.163 nan 8.210 nan 0.000 0.413 19 Y N 2.044 122.349 120.300 0.009 0.000 2.128 19 Y HA -0.262 4.289 4.550 0.002 0.000 0.284 19 Y C 2.698 178.585 175.900 -0.022 0.000 1.154 19 Y CA 1.600 59.706 58.100 0.011 0.000 1.149 19 Y CB -0.282 38.211 38.460 0.055 0.000 0.976 19 Y HN -0.030 nan 8.280 nan 0.000 0.505 20 R N -0.042 120.389 120.500 -0.115 0.000 2.073 20 R HA -0.150 4.192 4.340 0.002 0.000 0.234 20 R C 2.550 178.702 176.300 -0.247 0.000 1.134 20 R CA 1.259 57.246 56.100 -0.190 0.000 0.952 20 R CB -0.759 29.539 30.300 -0.003 0.000 0.850 20 R HN 0.456 nan 8.270 nan 0.000 0.433 21 A N 1.043 123.763 122.820 -0.167 0.000 1.902 21 A HA -0.148 4.173 4.320 0.002 0.000 0.217 21 A C 2.160 179.601 177.584 -0.239 0.000 1.181 21 A CA 1.238 53.179 52.037 -0.159 0.000 0.623 21 A CB -0.299 18.642 19.000 -0.099 0.000 0.818 21 A HN 0.116 nan 8.150 nan 0.000 0.443 22 M N 0.020 119.445 119.600 -0.292 0.000 2.159 22 M HA -0.084 4.397 4.480 0.002 0.000 0.263 22 M C 2.328 178.282 176.300 -0.576 0.000 1.063 22 M CA 1.610 56.685 55.300 -0.373 0.000 1.110 22 M CB -1.480 30.934 32.600 -0.310 0.000 1.374 22 M HN 0.427 nan 8.290 nan 0.000 0.411 23 S N -0.166 115.100 115.700 -0.724 0.000 2.368 23 S HA -0.149 4.323 4.470 0.002 0.000 0.225 23 S C 1.952 176.273 174.600 -0.465 0.000 1.030 23 S CA 1.293 59.015 58.200 -0.797 0.000 0.999 23 S CB -0.282 62.499 63.200 -0.698 0.000 0.844 23 S HN 0.432 nan 8.310 nan 0.000 0.459 24 R N 1.091 121.393 120.500 -0.329 0.000 2.066 24 R HA -0.103 4.239 4.340 0.002 0.000 0.232 24 R C 2.261 178.439 176.300 -0.204 0.000 1.131 24 R CA 1.578 57.553 56.100 -0.208 0.000 0.955 24 R CB -0.224 29.983 30.300 -0.155 0.000 0.851 24 R HN 0.212 nan 8.270 nan 0.000 0.432 25 E N 0.613 120.673 120.200 -0.233 0.000 2.106 25 E HA -0.118 4.233 4.350 0.002 0.000 0.192 25 E C 1.903 178.357 176.600 -0.245 0.000 0.984 25 E CA 1.101 57.377 56.400 -0.206 0.000 0.806 25 E CB -0.186 29.398 29.700 -0.193 0.000 0.750 25 E HN 0.397 nan 8.360 nan 0.000 0.458 26 L N 0.083 121.090 121.223 -0.359 0.000 2.109 26 L HA -0.096 4.246 4.340 0.002 0.000 0.207 26 L C 2.127 178.847 176.870 -0.250 0.000 1.086 26 L CA 1.159 55.757 54.840 -0.404 0.000 0.760 26 L CB -0.299 41.351 42.059 -0.682 0.000 0.910 26 L HN 0.229 nan 8.230 nan 0.000 0.437 27 N N -0.602 117.978 118.700 -0.200 0.000 2.120 27 N HA -0.228 4.513 4.740 0.002 0.000 0.188 27 N C 1.968 177.432 175.510 -0.078 0.000 1.024 27 N CA 0.978 53.978 53.050 -0.082 0.000 0.852 27 N CB 0.036 38.485 38.487 -0.063 0.000 1.003 27 N HN 0.178 nan 8.380 nan 0.000 0.424 28 R N 1.121 121.559 120.500 -0.103 0.000 2.061 28 R HA 0.003 4.345 4.340 0.002 0.000 0.230 28 R C 2.073 178.326 176.300 -0.079 0.000 1.140 28 R CA 1.241 57.293 56.100 -0.081 0.000 0.940 28 R CB 0.043 30.292 30.300 -0.086 0.000 0.839 28 R HN 0.186 nan 8.270 nan 0.000 0.429 29 R N 0.238 120.674 120.500 -0.107 0.000 2.120 29 R HA -0.090 4.251 4.340 0.002 0.000 0.234 29 R C 2.267 178.515 176.300 -0.087 0.000 1.123 29 R CA 1.122 57.162 56.100 -0.100 0.000 0.975 29 R CB -0.271 29.951 30.300 -0.129 0.000 0.866 29 R HN 0.294 nan 8.270 nan 0.000 0.446 30 L N -0.180 120.984 121.223 -0.098 0.000 2.465 30 L HA 0.004 4.345 4.340 0.002 0.000 0.224 30 L C 2.342 179.204 176.870 -0.013 0.000 1.145 30 L CA 0.537 55.342 54.840 -0.059 0.000 0.834 30 L CB -0.383 41.642 42.059 -0.057 0.000 0.944 30 L HN 0.323 nan 8.230 nan 0.000 0.451 31 G N -0.342 108.446 108.800 -0.021 0.000 2.448 31 G HA2 -0.288 3.673 3.960 0.002 0.000 0.219 31 G HA3 -0.288 3.673 3.960 0.002 0.000 0.219 31 G C 1.394 176.294 174.900 -0.001 0.000 1.127 31 G CA 0.442 45.538 45.100 -0.006 0.000 0.766 31 G HN 0.287 nan 8.290 nan 0.000 0.552 32 E N -0.073 120.121 120.200 -0.009 0.000 2.209 32 E HA -0.019 4.333 4.350 0.002 0.000 0.196 32 E C 2.096 178.703 176.600 0.011 0.000 0.993 32 E CA 0.641 57.039 56.400 -0.003 0.000 0.819 32 E CB -0.172 29.522 29.700 -0.010 0.000 0.745 32 E HN 0.471 nan 8.360 nan 0.000 0.477 33 L N -0.269 120.966 121.223 0.021 0.000 2.700 33 L HA 0.264 4.605 4.340 0.002 0.000 0.234 33 L C -0.207 176.690 176.870 0.044 0.000 1.156 33 L CA -0.091 54.773 54.840 0.040 0.000 0.946 33 L CB -0.359 41.738 42.059 0.063 0.000 1.216 33 L HN 0.106 nan 8.230 nan 0.000 0.493 34 N N 0.964 119.683 118.700 0.032 0.000 2.738 34 N HA -0.166 4.575 4.740 0.002 0.000 0.249 34 N C -0.882 174.655 175.510 0.045 0.000 1.047 34 N CA 0.086 53.154 53.050 0.031 0.000 0.707 34 N CB -0.944 37.560 38.487 0.029 0.000 0.937 34 N HN 0.259 nan 8.380 nan 0.000 0.545 35 L N 0.037 121.292 121.223 0.053 0.000 2.401 35 L HA 0.529 4.870 4.340 0.002 0.000 0.266 35 L C 0.549 177.461 176.870 0.070 0.000 0.991 35 L CA -0.838 54.049 54.840 0.077 0.000 0.818 35 L CB 1.983 44.120 42.059 0.130 0.000 1.321 35 L HN 0.129 nan 8.230 nan 0.000 0.413 36 S N 0.095 115.840 115.700 0.075 0.000 2.707 36 S HA 0.214 4.685 4.470 0.002 0.000 0.276 36 S C 0.727 175.412 174.600 0.142 0.000 1.179 36 S CA -0.424 57.824 58.200 0.079 0.000 0.992 36 S CB 1.013 64.249 63.200 0.059 0.000 1.030 36 S HN 0.606 nan 8.310 nan 0.000 0.554 37 Y N 0.898 121.196 120.300 -0.003 0.000 2.224 37 Y HA -0.051 4.500 4.550 0.002 0.000 0.289 37 Y C 1.880 177.822 175.900 0.071 0.000 1.146 37 Y CA 1.613 59.723 58.100 0.017 0.000 1.182 37 Y CB -0.654 37.776 38.460 -0.051 0.000 0.983 37 Y HN 0.634 nan 8.280 nan 0.000 0.524 38 L N 0.680 121.858 121.223 -0.076 0.000 2.046 38 L HA -0.184 4.157 4.340 0.002 0.000 0.208 38 L C 1.863 178.637 176.870 -0.159 0.000 1.077 38 L CA 2.226 56.935 54.840 -0.218 0.000 0.747 38 L CB -0.993 41.014 42.059 -0.087 0.000 0.896 38 L HN 0.146 nan 8.230 nan 0.000 0.432 39 D N -0.853 119.531 120.400 -0.027 0.000 2.123 39 D HA -0.260 4.382 4.640 0.002 0.000 0.196 39 D C 2.018 178.325 176.300 0.010 0.000 0.992 39 D CA 1.604 55.605 54.000 0.002 0.000 0.833 39 D CB -0.401 40.432 40.800 0.055 0.000 0.954 39 D HN 0.412 nan 8.370 nan 0.000 0.455 40 F N 1.541 121.454 119.950 -0.061 0.000 2.095 40 F HA -0.153 4.375 4.527 0.001 0.000 0.298 40 F C 2.182 177.921 175.800 -0.101 0.000 1.104 40 F CA 1.197 59.203 58.000 0.010 0.000 1.232 40 F CB -0.426 38.641 39.000 0.112 0.000 0.987 40 F HN -0.117 nan 8.300 nan 0.000 0.475 41 L N -0.642 120.386 121.223 -0.324 0.000 2.079 41 L HA -0.237 4.105 4.340 0.002 0.000 0.210 41 L C 2.368 178.940 176.870 -0.496 0.000 1.081 41 L CA 1.054 55.501 54.840 -0.654 0.000 0.752 41 L CB -0.987 40.298 42.059 -1.289 0.000 0.896 41 L HN 0.047 nan 8.230 nan 0.000 0.433 42 V N 0.068 119.787 119.914 -0.325 0.000 2.407 42 V HA -0.266 3.856 4.120 0.002 0.000 0.248 42 V C 2.388 178.355 176.094 -0.212 0.000 1.055 42 V CA 1.509 63.733 62.300 -0.126 0.000 1.049 42 V CB -0.301 31.482 31.823 -0.068 0.000 0.662 42 V HN 0.350 nan 8.190 nan 0.000 0.455 43 L N -0.411 120.605 121.223 -0.346 0.000 2.056 43 L HA -0.152 4.190 4.340 0.002 0.000 0.207 43 L C 2.745 179.028 176.870 -0.979 0.000 1.078 43 L CA 1.678 56.197 54.840 -0.535 0.000 0.749 43 L CB -0.601 41.181 42.059 -0.462 0.000 0.901 43 L HN 0.273 nan 8.230 nan 0.000 0.433 44 R N 0.514 120.386 120.500 -1.047 0.000 2.073 44 R HA -0.194 4.147 4.340 0.002 0.000 0.234 44 R C 2.290 178.357 176.300 -0.388 0.000 1.134 44 R CA 1.606 57.153 56.100 -0.922 0.000 0.952 44 R CB -0.242 29.829 30.300 -0.381 0.000 0.850 44 R HN 0.326 nan 8.270 nan 0.000 0.433 45 A N 0.378 123.106 122.820 -0.153 0.000 1.877 45 A HA -0.162 4.159 4.320 0.002 0.000 0.216 45 A C 2.221 179.737 177.584 -0.113 0.000 1.186 45 A CA 2.143 54.185 52.037 0.009 0.000 0.620 45 A CB -1.017 18.130 19.000 0.246 0.000 0.822 45 A HN 0.664 nan 8.150 nan 0.000 0.443 46 T N -3.257 111.196 114.554 -0.168 0.000 2.995 46 T HA -0.058 4.293 4.350 0.002 0.000 0.269 46 T C 1.939 176.530 174.700 -0.181 0.000 1.091 46 T CA 1.556 63.557 62.100 -0.165 0.000 1.128 46 T CB -0.350 68.433 68.868 -0.142 0.000 0.891 46 T HN 0.314 nan 8.240 nan 0.000 0.492 47 S N 1.655 117.192 115.700 -0.272 0.000 2.383 47 S HA -0.153 4.318 4.470 0.002 0.000 0.227 47 S C 1.835 176.382 174.600 -0.088 0.000 1.026 47 S CA 1.529 59.611 58.200 -0.197 0.000 0.981 47 S CB -0.764 62.243 63.200 -0.321 0.000 0.818 47 S HN 0.704 nan 8.310 nan 0.000 0.472 48 D N -0.325 120.018 120.400 -0.095 0.000 2.264 48 D HA 0.203 4.844 4.640 0.002 0.000 0.208 48 D C 0.630 176.884 176.300 -0.076 0.000 0.966 48 D CA 1.087 55.055 54.000 -0.054 0.000 0.864 48 D CB 0.037 40.812 40.800 -0.041 0.000 0.933 48 D HN 0.523 nan 8.370 nan 0.000 0.499 49 G N -1.316 107.420 108.800 -0.107 0.000 2.350 49 G HA2 0.189 4.151 3.960 0.002 0.000 0.305 49 G HA3 0.189 4.151 3.960 0.002 0.000 0.305 49 G C -3.041 171.773 174.900 -0.143 0.000 1.479 49 G CA -1.137 43.896 45.100 -0.112 0.000 0.949 49 G HN -0.154 nan 8.290 nan 0.000 0.651 50 P HA 0.289 nan 4.420 nan 0.000 0.266 50 P C -0.601 176.593 177.300 -0.176 0.000 1.195 50 P CA 0.175 63.203 63.100 -0.119 0.000 0.768 50 P CB 0.604 32.253 31.700 -0.086 0.000 0.838 51 K N 0.962 121.264 120.400 -0.163 0.000 2.443 51 K HA 0.481 4.802 4.320 0.002 0.000 0.251 51 K C -0.013 176.543 176.600 -0.074 0.000 0.972 51 K CA -0.584 55.574 56.287 -0.215 0.000 0.833 51 K CB 1.626 33.964 32.500 -0.270 0.000 1.317 51 K HN 0.412 nan 8.250 nan 0.000 0.441 52 T N -2.011 112.529 114.554 -0.024 0.000 2.874 52 T HA 0.308 4.660 4.350 0.002 0.000 0.281 52 T C 1.552 176.304 174.700 0.088 0.000 0.994 52 T CA -0.554 61.566 62.100 0.033 0.000 1.015 52 T CB 0.661 69.557 68.868 0.046 0.000 1.028 52 T HN 0.474 nan 8.240 nan 0.000 0.523 53 M N 1.009 120.648 119.600 0.065 0.000 2.229 53 M HA -0.004 4.478 4.480 0.002 0.000 0.264 53 M C 2.730 179.079 176.300 0.082 0.000 1.063 53 M CA 1.566 56.909 55.300 0.072 0.000 1.114 53 M CB -0.701 31.927 32.600 0.045 0.000 1.387 53 M HN 0.925 nan 8.290 nan 0.000 0.420 54 A N -0.202 122.663 122.820 0.074 0.000 1.902 54 A HA -0.229 4.092 4.320 0.002 0.000 0.217 54 A C 1.996 179.616 177.584 0.060 0.000 1.181 54 A CA 1.501 53.572 52.037 0.057 0.000 0.623 54 A CB -1.087 17.942 19.000 0.048 0.000 0.818 54 A HN 0.587 nan 8.150 nan 0.000 0.443 55 Y N 0.669 120.955 120.300 -0.024 0.000 2.128 55 Y HA -0.210 4.342 4.550 0.002 0.000 0.284 55 Y C 1.946 177.803 175.900 -0.071 0.000 1.154 55 Y CA 2.020 60.090 58.100 -0.050 0.000 1.149 55 Y CB -0.377 38.051 38.460 -0.054 0.000 0.976 55 Y HN 0.217 nan 8.280 nan 0.000 0.505 56 L N -0.141 121.189 121.223 0.179 0.000 2.046 56 L HA -0.235 4.106 4.340 0.002 0.000 0.208 56 L C 2.827 179.716 176.870 0.031 0.000 1.077 56 L CA 1.220 56.136 54.840 0.127 0.000 0.747 56 L CB -1.082 41.113 42.059 0.228 0.000 0.896 56 L HN 0.374 nan 8.230 nan 0.000 0.432 57 A N 0.087 122.928 122.820 0.034 0.000 1.902 57 A HA -0.250 4.072 4.320 0.002 0.000 0.217 57 A C 2.197 179.787 177.584 0.010 0.000 1.181 57 A CA 2.049 54.113 52.037 0.045 0.000 0.623 57 A CB -0.779 18.245 19.000 0.040 0.000 0.818 57 A HN 0.542 nan 8.150 nan 0.000 0.443 58 N N -0.671 117.977 118.700 -0.087 0.000 2.171 58 N HA -0.200 4.541 4.740 0.002 0.000 0.184 58 N C 2.025 177.387 175.510 -0.248 0.000 1.021 58 N CA 1.470 54.445 53.050 -0.125 0.000 0.854 58 N CB -0.175 38.208 38.487 -0.173 0.000 0.994 58 N HN 0.310 nan 8.380 nan 0.000 0.426 59 R N 0.238 120.430 120.500 -0.512 0.000 2.083 59 R HA -0.127 4.214 4.340 0.002 0.000 0.237 59 R C 0.975 176.928 176.300 -0.579 0.000 1.137 59 R CA 1.755 57.417 56.100 -0.731 0.000 0.951 59 R CB -0.783 28.792 30.300 -1.208 0.000 0.851 59 R HN 0.367 nan 8.270 nan 0.000 0.434 60 Y N -1.226 119.046 120.300 -0.047 0.000 2.468 60 Y HA 0.258 4.809 4.550 0.002 0.000 0.268 60 Y C -0.212 175.783 175.900 0.159 0.000 1.177 60 Y CA -0.697 57.425 58.100 0.035 0.000 1.265 60 Y CB -0.107 38.355 38.460 0.004 0.000 1.103 60 Y HN -0.032 nan 8.280 nan 0.000 0.522 61 F N 0.572 120.528 119.950 0.011 0.000 2.969 61 F HA -0.195 4.333 4.527 0.002 0.000 0.273 61 F C -0.219 175.607 175.800 0.043 0.000 0.986 61 F CA -0.041 57.964 58.000 0.007 0.000 0.926 61 F CB -1.177 37.822 39.000 -0.003 0.000 0.887 61 F HN -0.119 nan 8.300 nan 0.000 0.816 62 V N -1.548 118.429 119.914 0.105 0.000 3.126 62 V HA 0.903 5.024 4.120 0.002 0.000 0.314 62 V C 0.490 176.584 176.094 -0.000 0.000 1.138 62 V CA -0.308 61.994 62.300 0.003 0.000 1.034 62 V CB 1.445 33.302 31.823 0.057 0.000 1.075 62 V HN 0.602 nan 8.190 nan 0.000 0.442 63 T N -0.955 113.586 114.554 -0.022 0.000 2.813 63 T HA 0.209 4.560 4.350 0.002 0.000 0.297 63 T C 0.830 175.538 174.700 0.013 0.000 1.036 63 T CA -0.040 62.054 62.100 -0.010 0.000 1.044 63 T CB 0.873 69.729 68.868 -0.020 0.000 0.993 63 T HN 0.734 nan 8.240 nan 0.000 0.535 64 Q N 0.586 120.395 119.800 0.015 0.000 2.170 64 Q HA -0.063 4.279 4.340 0.002 0.000 0.203 64 Q C 2.656 178.667 176.000 0.018 0.000 0.976 64 Q CA 1.479 57.295 55.803 0.021 0.000 0.858 64 Q CB -0.654 28.095 28.738 0.018 0.000 0.907 64 Q HN 0.806 nan 8.270 nan 0.000 0.433 65 S N 0.949 116.655 115.700 0.011 0.000 2.382 65 S HA -0.129 4.342 4.470 0.002 0.000 0.228 65 S C 1.985 176.592 174.600 0.012 0.000 1.027 65 S CA 0.981 59.187 58.200 0.009 0.000 0.991 65 S CB -0.163 63.040 63.200 0.004 0.000 0.823 65 S HN 0.506 nan 8.310 nan 0.000 0.469 66 A N 1.983 124.811 122.820 0.013 0.000 1.877 66 A HA -0.072 4.249 4.320 0.002 0.000 0.216 66 A C 1.999 179.597 177.584 0.023 0.000 1.186 66 A CA 1.212 53.258 52.037 0.016 0.000 0.620 66 A CB -0.611 18.400 19.000 0.018 0.000 0.822 66 A HN 0.403 nan 8.150 nan 0.000 0.443 67 I N 0.179 120.769 120.570 0.033 0.000 2.179 67 I HA -0.180 3.991 4.170 0.002 0.000 0.242 67 I C 2.540 178.674 176.117 0.028 0.000 1.088 67 I CA 2.047 63.372 61.300 0.041 0.000 1.357 67 I CB -2.058 35.976 38.000 0.057 0.000 1.051 67 I HN 0.250 nan 8.210 nan 0.000 0.409 68 T N 1.496 116.065 114.554 0.023 0.000 2.720 68 T HA -0.155 4.196 4.350 0.002 0.000 0.268 68 T C 2.048 176.757 174.700 0.014 0.000 1.037 68 T CA 1.725 63.836 62.100 0.018 0.000 1.144 68 T CB -0.326 68.550 68.868 0.014 0.000 0.864 68 T HN 0.469 nan 8.240 nan 0.000 0.444 69 A N 0.844 123.672 122.820 0.013 0.000 1.898 69 A HA -0.065 4.256 4.320 0.002 0.000 0.216 69 A C 2.572 180.163 177.584 0.012 0.000 1.181 69 A CA 2.046 54.090 52.037 0.011 0.000 0.620 69 A CB -1.030 17.977 19.000 0.011 0.000 0.819 69 A HN 0.453 nan 8.150 nan 0.000 0.442 70 S N -0.626 115.081 115.700 0.012 0.000 2.356 70 S HA -0.128 4.343 4.470 0.002 0.000 0.223 70 S C 1.932 176.537 174.600 0.008 0.000 1.032 70 S CA 1.674 59.879 58.200 0.009 0.000 1.005 70 S CB -0.506 62.696 63.200 0.003 0.000 0.867 70 S HN 0.283 nan 8.310 nan 0.000 0.449 71 V N 2.464 122.384 119.914 0.010 0.000 2.295 71 V HA -0.152 3.970 4.120 0.002 0.000 0.246 71 V C 2.288 178.386 176.094 0.006 0.000 1.049 71 V CA 2.212 64.516 62.300 0.007 0.000 1.024 71 V CB -0.814 31.015 31.823 0.010 0.000 0.648 71 V HN 0.489 nan 8.190 nan 0.000 0.447 72 D N -0.192 120.213 120.400 0.008 0.000 2.149 72 D HA -0.208 4.433 4.640 0.002 0.000 0.198 72 D C 2.143 178.448 176.300 0.008 0.000 0.990 72 D CA 1.449 55.454 54.000 0.008 0.000 0.839 72 D CB -0.202 40.602 40.800 0.008 0.000 0.948 72 D HN 0.424 nan 8.370 nan 0.000 0.460 73 K N 0.349 120.755 120.400 0.010 0.000 2.057 73 K HA -0.037 4.284 4.320 0.002 0.000 0.206 73 K C 2.285 178.893 176.600 0.014 0.000 1.050 73 K CA 0.474 56.769 56.287 0.013 0.000 0.935 73 K CB -0.036 32.473 32.500 0.015 0.000 0.715 73 K HN 0.100 nan 8.250 nan 0.000 0.439 74 L N 0.625 121.855 121.223 0.011 0.000 2.109 74 L HA -0.119 4.222 4.340 0.002 0.000 0.207 74 L C 2.569 179.444 176.870 0.008 0.000 1.086 74 L CA 1.141 55.988 54.840 0.011 0.000 0.760 74 L CB -0.340 41.719 42.059 0.000 0.000 0.910 74 L HN 0.343 nan 8.230 nan 0.000 0.437 75 E N 0.543 120.746 120.200 0.005 0.000 2.051 75 E HA -0.300 4.051 4.350 0.002 0.000 0.192 75 E C 2.020 178.624 176.600 0.007 0.000 0.991 75 E CA 1.474 57.877 56.400 0.004 0.000 0.799 75 E CB 0.120 29.822 29.700 0.003 0.000 0.748 75 E HN 0.382 nan 8.360 nan 0.000 0.449 76 E N 0.614 120.819 120.200 0.008 0.000 2.160 76 E HA -0.183 4.168 4.350 0.002 0.000 0.195 76 E C 1.615 178.222 176.600 0.011 0.000 0.991 76 E CA 1.605 58.011 56.400 0.009 0.000 0.810 76 E CB -0.216 29.489 29.700 0.010 0.000 0.742 76 E HN 0.354 nan 8.360 nan 0.000 0.466 77 M N -0.638 118.971 119.600 0.014 0.000 2.494 77 M HA 0.248 4.729 4.480 0.002 0.000 0.232 77 M C 1.004 177.315 176.300 0.018 0.000 1.137 77 M CA 0.573 55.884 55.300 0.018 0.000 1.012 77 M CB 0.504 33.118 32.600 0.024 0.000 1.567 77 M HN 0.320 nan 8.290 nan 0.000 0.486 78 G N 1.168 109.976 108.800 0.013 0.000 2.225 78 G HA2 -0.252 3.709 3.960 0.002 0.000 0.267 78 G HA3 -0.252 3.709 3.960 0.002 0.000 0.267 78 G C 0.503 175.411 174.900 0.013 0.000 1.024 78 G CA 0.152 45.258 45.100 0.012 0.000 0.784 78 G HN 0.527 nan 8.290 nan 0.000 0.507 79 L N -1.235 119.995 121.223 0.012 0.000 2.463 79 L HA 0.353 4.695 4.340 0.002 0.000 0.219 79 L C 1.281 178.148 176.870 -0.005 0.000 1.088 79 L CA 0.914 55.761 54.840 0.012 0.000 0.849 79 L CB 0.059 42.130 42.059 0.021 0.000 1.012 79 L HN 0.452 nan 8.230 nan 0.000 0.468 80 V N -2.477 117.432 119.914 -0.009 0.000 3.159 80 V HA 0.816 4.937 4.120 0.002 0.000 0.308 80 V C -0.638 175.449 176.094 -0.012 0.000 1.190 80 V CA -0.915 61.374 62.300 -0.019 0.000 1.037 80 V CB 2.043 33.850 31.823 -0.026 0.000 1.060 80 V HN -0.141 nan 8.190 nan 0.000 0.437 81 V N -0.445 119.460 119.914 -0.015 0.000 2.971 81 V HA 0.722 4.843 4.120 0.002 0.000 0.309 81 V C -0.592 175.494 176.094 -0.013 0.000 1.130 81 V CA -1.041 61.252 62.300 -0.010 0.000 0.964 81 V CB 2.010 33.827 31.823 -0.009 0.000 1.029 81 V HN 1.046 nan 8.190 nan 0.000 0.427 82 R N 1.904 122.399 120.500 -0.009 0.000 2.254 82 R HA 0.786 5.127 4.340 0.002 0.000 0.318 82 R C -0.575 175.720 176.300 -0.009 0.000 1.031 82 R CA -0.440 55.655 56.100 -0.009 0.000 0.905 82 R CB 1.766 32.064 30.300 -0.004 0.000 1.050 82 R HN 0.983 nan 8.270 nan 0.000 0.456 83 V N -0.077 119.829 119.914 -0.013 0.000 2.876 83 V HA 0.572 4.693 4.120 0.002 0.000 0.312 83 V C -0.263 175.823 176.094 -0.013 0.000 1.085 83 V CA -1.392 60.901 62.300 -0.013 0.000 0.945 83 V CB 2.159 33.973 31.823 -0.016 0.000 1.017 83 V HN 0.682 nan 8.190 nan 0.000 0.428 84 R N 1.516 122.009 120.500 -0.011 0.000 2.441 84 R HA 0.356 4.697 4.340 0.002 0.000 0.284 84 R C -0.377 175.915 176.300 -0.013 0.000 1.070 84 R CA -0.371 55.722 56.100 -0.010 0.000 1.047 84 R CB 0.841 31.137 30.300 -0.008 0.000 1.016 84 R HN 0.984 nan 8.270 nan 0.000 0.477 85 D N 0.929 121.320 120.400 -0.014 0.000 2.443 85 D HA -0.037 4.604 4.640 0.002 0.000 0.239 85 D C 0.885 177.177 176.300 -0.014 0.000 1.136 85 D CA -0.171 53.819 54.000 -0.017 0.000 0.879 85 D CB 0.894 41.684 40.800 -0.017 0.000 1.195 85 D HN 0.267 nan 8.370 nan 0.000 0.443 86 R N 2.920 123.411 120.500 -0.015 0.000 2.075 86 R HA -0.107 4.234 4.340 0.002 0.000 0.232 86 R C 1.747 178.041 176.300 -0.011 0.000 1.126 86 R CA 1.238 57.331 56.100 -0.012 0.000 0.963 86 R CB -0.714 29.578 30.300 -0.013 0.000 0.858 86 R HN 0.604 nan 8.270 nan 0.000 0.435 87 E N 0.476 120.669 120.200 -0.012 0.000 2.150 87 E HA -0.100 4.251 4.350 0.002 0.000 0.193 87 E C -0.037 176.558 176.600 -0.008 0.000 0.985 87 E CA 1.025 57.419 56.400 -0.010 0.000 0.814 87 E CB 0.061 29.754 29.700 -0.011 0.000 0.752 87 E HN 0.125 nan 8.360 nan 0.000 0.466 88 D N -1.029 119.366 120.400 -0.008 0.000 2.336 88 D HA 0.131 4.773 4.640 0.002 0.000 0.248 88 D C 0.128 176.424 176.300 -0.006 0.000 1.326 88 D CA -0.348 53.649 54.000 -0.006 0.000 0.973 88 D CB 0.437 41.234 40.800 -0.006 0.000 1.255 88 D HN -0.236 nan 8.370 nan 0.000 0.558 89 R N 2.157 122.654 120.500 -0.006 0.000 2.303 89 R HA -0.015 4.327 4.340 0.002 0.000 0.225 89 R C 1.474 177.772 176.300 -0.004 0.000 1.114 89 R CA 0.489 56.586 56.100 -0.006 0.000 1.007 89 R CB -0.151 30.146 30.300 -0.005 0.000 0.861 89 R HN 0.467 nan 8.270 nan 0.000 0.471 90 R N 0.713 121.211 120.500 -0.003 0.000 2.148 90 R HA 0.002 4.344 4.340 0.002 0.000 0.223 90 R C 0.961 177.260 176.300 -0.002 0.000 1.088 90 R CA 0.532 56.631 56.100 -0.002 0.000 0.985 90 R CB 0.038 30.338 30.300 -0.001 0.000 0.880 90 R HN 0.053 nan 8.270 nan 0.000 0.451 91 K N 1.371 121.770 120.400 -0.003 0.000 2.234 91 K HA 0.169 4.490 4.320 0.002 0.000 0.282 91 K C -0.929 175.668 176.600 -0.005 0.000 1.039 91 K CA -0.323 55.962 56.287 -0.003 0.000 0.928 91 K CB 0.718 33.215 32.500 -0.004 0.000 1.039 91 K HN -0.201 nan 8.250 nan 0.000 0.470 92 I N 5.063 125.631 120.570 -0.003 0.000 2.412 92 I HA 0.302 4.473 4.170 0.002 0.000 0.296 92 I C -0.429 175.683 176.117 -0.008 0.000 0.987 92 I CA -0.420 60.877 61.300 -0.005 0.000 1.180 92 I CB 1.511 39.510 38.000 -0.001 0.000 1.340 92 I HN 0.521 nan 8.210 nan 0.000 0.455 93 L N 5.590 126.803 121.223 -0.015 0.000 2.319 93 L HA 0.598 4.939 4.340 0.002 0.000 0.267 93 L C -0.850 176.005 176.870 -0.024 0.000 1.011 93 L CA -1.024 53.801 54.840 -0.025 0.000 0.818 93 L CB 1.644 43.679 42.059 -0.039 0.000 1.316 93 L HN 0.250 nan 8.230 nan 0.000 0.432 94 I N 1.663 122.215 120.570 -0.029 0.000 2.312 94 I HA 0.335 4.506 4.170 0.002 0.000 0.290 94 I C -0.098 175.992 176.117 -0.045 0.000 1.008 94 I CA -0.137 61.147 61.300 -0.027 0.000 1.226 94 I CB 1.169 39.159 38.000 -0.016 0.000 1.371 94 I HN 0.689 nan 8.210 nan 0.000 0.468 95 E N 6.419 126.595 120.200 -0.041 0.000 2.187 95 E HA 0.429 4.781 4.350 0.002 0.000 0.268 95 E C -0.946 175.627 176.600 -0.045 0.000 0.896 95 E CA -0.761 55.611 56.400 -0.047 0.000 0.766 95 E CB 2.525 32.203 29.700 -0.037 0.000 1.142 95 E HN 0.583 nan 8.360 nan 0.000 0.408 96 I N 3.653 124.188 120.570 -0.058 0.000 2.696 96 I HA 0.083 4.254 4.170 0.002 0.000 0.284 96 I C 0.378 176.478 176.117 -0.028 0.000 1.129 96 I CA 0.129 61.396 61.300 -0.055 0.000 1.410 96 I CB 0.890 38.840 38.000 -0.084 0.000 1.399 96 I HN 0.650 nan 8.210 nan 0.000 0.579 97 T N 1.792 116.337 114.554 -0.014 0.000 2.912 97 T HA 0.264 4.616 4.350 0.002 0.000 0.280 97 T C 0.753 175.460 174.700 0.012 0.000 0.989 97 T CA -0.600 61.500 62.100 -0.001 0.000 0.995 97 T CB 1.572 70.443 68.868 0.004 0.000 1.077 97 T HN 0.633 nan 8.240 nan 0.000 0.531 98 E N 0.364 120.574 120.200 0.016 0.000 2.110 98 E HA -0.118 4.233 4.350 0.002 0.000 0.193 98 E C 2.027 178.649 176.600 0.036 0.000 0.988 98 E CA 1.490 57.905 56.400 0.025 0.000 0.804 98 E CB -0.245 29.467 29.700 0.021 0.000 0.745 98 E HN 0.795 nan 8.360 nan 0.000 0.458 99 K N -0.844 119.575 120.400 0.032 0.000 2.097 99 K HA -0.048 4.273 4.320 0.002 0.000 0.205 99 K C 2.060 178.692 176.600 0.054 0.000 1.050 99 K CA 1.486 57.797 56.287 0.039 0.000 0.938 99 K CB -0.543 31.976 32.500 0.031 0.000 0.718 99 K HN 0.173 nan 8.250 nan 0.000 0.442 100 G N 1.301 110.128 108.800 0.044 0.000 2.418 100 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 100 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 100 G C 1.458 176.418 174.900 0.100 0.000 1.158 100 G CA 0.949 46.079 45.100 0.050 0.000 0.771 100 G HN 0.252 nan 8.290 nan 0.000 0.545 101 L N 0.007 121.288 121.223 0.097 0.000 2.083 101 L HA -0.072 4.270 4.340 0.002 0.000 0.209 101 L C 2.895 179.872 176.870 0.178 0.000 1.083 101 L CA 1.302 56.242 54.840 0.166 0.000 0.752 101 L CB -0.335 41.791 42.059 0.112 0.000 0.899 101 L HN 0.287 nan 8.230 nan 0.000 0.433 102 E N -0.741 119.527 120.200 0.114 0.000 2.072 102 E HA -0.172 4.179 4.350 0.002 0.000 0.191 102 E C 2.065 178.729 176.600 0.108 0.000 0.985 102 E CA 1.713 58.167 56.400 0.089 0.000 0.801 102 E CB -0.032 29.705 29.700 0.062 0.000 0.750 102 E HN 0.435 nan 8.360 nan 0.000 0.452 103 T N 0.751 115.385 114.554 0.133 0.000 2.904 103 T HA -0.103 4.248 4.350 0.002 0.000 0.267 103 T C 1.381 176.228 174.700 0.246 0.000 1.059 103 T CA 0.523 62.715 62.100 0.153 0.000 1.137 103 T CB -0.224 68.725 68.868 0.135 0.000 0.879 103 T HN 0.131 nan 8.240 nan 0.000 0.467 104 F N 2.789 122.789 119.950 0.084 0.000 2.134 104 F HA -0.035 4.493 4.527 0.001 0.000 0.299 104 F C 1.823 177.715 175.800 0.155 0.000 1.097 104 F CA 0.764 58.826 58.000 0.103 0.000 1.264 104 F CB -0.974 38.031 39.000 0.008 0.000 1.001 104 F HN 0.161 nan 8.300 nan 0.000 0.479 105 N N 0.208 118.909 118.700 0.001 0.000 2.061 105 N HA -0.233 4.508 4.740 0.002 0.000 0.193 105 N C 1.789 177.281 175.510 -0.029 0.000 1.030 105 N CA 1.732 54.722 53.050 -0.100 0.000 0.856 105 N CB -0.136 38.339 38.487 -0.019 0.000 1.023 105 N HN 0.319 nan 8.380 nan 0.000 0.424 106 K N 0.221 120.648 120.400 0.046 0.000 2.057 106 K HA -0.081 4.240 4.320 0.002 0.000 0.207 106 K C 2.257 178.903 176.600 0.077 0.000 1.049 106 K CA 1.242 57.561 56.287 0.054 0.000 0.931 106 K CB -0.334 32.205 32.500 0.065 0.000 0.714 106 K HN 0.230 nan 8.250 nan 0.000 0.440 107 G N 1.677 110.581 108.800 0.174 0.000 2.422 107 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 107 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 107 G C 1.517 176.510 174.900 0.155 0.000 1.146 107 G CA 0.628 45.858 45.100 0.217 0.000 0.769 107 G HN 0.151 nan 8.290 nan 0.000 0.547 108 I N 0.334 121.018 120.570 0.190 0.000 2.394 108 I HA -0.083 4.088 4.170 0.002 0.000 0.251 108 I C 2.625 178.769 176.117 0.045 0.000 1.136 108 I CA 0.771 62.135 61.300 0.107 0.000 1.425 108 I CB -0.019 37.892 38.000 -0.149 0.000 1.079 108 I HN 0.071 nan 8.210 nan 0.000 0.425 109 E N 0.701 120.910 120.200 0.015 0.000 2.106 109 E HA -0.121 4.230 4.350 0.002 0.000 0.192 109 E C 2.282 178.892 176.600 0.017 0.000 0.984 109 E CA 1.089 57.493 56.400 0.008 0.000 0.806 109 E CB -0.118 29.582 29.700 -0.001 0.000 0.750 109 E HN 0.516 nan 8.360 nan 0.000 0.458 110 I N 0.208 120.782 120.570 0.006 0.000 2.226 110 I HA -0.292 3.879 4.170 0.002 0.000 0.245 110 I C 2.380 178.492 176.117 -0.007 0.000 1.100 110 I CA 0.992 62.276 61.300 -0.027 0.000 1.374 110 I CB -0.256 37.700 38.000 -0.073 0.000 1.057 110 I HN 0.071 nan 8.210 nan 0.000 0.413 111 Y N 1.895 122.097 120.300 -0.165 0.000 2.181 111 Y HA -0.228 4.323 4.550 0.002 0.000 0.288 111 Y C 2.497 178.354 175.900 -0.071 0.000 1.146 111 Y CA 1.419 59.425 58.100 -0.156 0.000 1.164 111 Y CB -0.371 37.983 38.460 -0.176 0.000 0.982 111 Y HN 0.011 nan 8.280 nan 0.000 0.515 112 K N 0.125 120.619 120.400 0.157 0.000 2.032 112 K HA -0.243 4.078 4.320 0.002 0.000 0.209 112 K C 2.301 178.938 176.600 0.060 0.000 1.048 112 K CA 1.721 58.047 56.287 0.066 0.000 0.927 112 K CB -0.193 32.315 32.500 0.013 0.000 0.712 112 K HN 0.217 nan 8.250 nan 0.000 0.441 113 K N 0.926 121.351 120.400 0.041 0.000 2.063 113 K HA -0.183 4.138 4.320 0.002 0.000 0.208 113 K C 2.171 178.780 176.600 0.015 0.000 1.048 113 K CA 1.082 57.379 56.287 0.017 0.000 0.928 113 K CB -0.091 32.409 32.500 -0.000 0.000 0.713 113 K HN 0.012 nan 8.250 nan 0.000 0.442 114 L N 0.958 122.192 121.223 0.018 0.000 2.056 114 L HA -0.041 4.300 4.340 0.002 0.000 0.207 114 L C 2.213 179.099 176.870 0.028 0.000 1.078 114 L CA 2.031 56.865 54.840 -0.009 0.000 0.749 114 L CB -0.753 41.262 42.059 -0.074 0.000 0.901 114 L HN 0.201 nan 8.230 nan 0.000 0.433 115 A N -0.336 122.542 122.820 0.096 0.000 1.902 115 A HA -0.212 4.109 4.320 0.002 0.000 0.217 115 A C 2.063 179.677 177.584 0.050 0.000 1.181 115 A CA 1.815 53.913 52.037 0.102 0.000 0.623 115 A CB -0.796 18.289 19.000 0.142 0.000 0.818 115 A HN 0.606 nan 8.150 nan 0.000 0.443 116 N N 0.027 118.748 118.700 0.036 0.000 2.166 116 N HA -0.136 4.605 4.740 0.002 0.000 0.186 116 N C 1.649 177.166 175.510 0.012 0.000 1.019 116 N CA 1.538 54.599 53.050 0.019 0.000 0.856 116 N CB -0.391 38.103 38.487 0.013 0.000 0.993 116 N HN 0.686 nan 8.380 nan 0.000 0.426 117 E N 0.304 120.509 120.200 0.008 0.000 2.007 117 E HA -0.128 4.223 4.350 0.002 0.000 0.194 117 E C 2.029 178.629 176.600 -0.000 0.000 0.999 117 E CA 1.598 57.997 56.400 -0.001 0.000 0.811 117 E CB -0.110 29.583 29.700 -0.011 0.000 0.762 117 E HN 0.281 nan 8.360 nan 0.000 0.450 118 V N -0.037 119.877 119.914 0.001 0.000 2.720 118 V HA -0.139 3.983 4.120 0.002 0.000 0.256 118 V C 2.031 178.131 176.094 0.010 0.000 1.082 118 V CA 1.967 64.267 62.300 0.001 0.000 1.101 118 V CB -0.996 30.826 31.823 -0.002 0.000 0.693 118 V HN 0.343 nan 8.190 nan 0.000 0.479 119 T N -3.493 111.071 114.554 0.016 0.000 3.105 119 T HA 0.345 4.696 4.350 0.002 0.000 0.253 119 T C 1.757 176.464 174.700 0.012 0.000 1.047 119 T CA 0.498 62.609 62.100 0.018 0.000 0.944 119 T CB 0.235 69.118 68.868 0.024 0.000 1.016 119 T HN 0.563 nan 8.240 nan 0.000 0.544 120 G N 2.025 110.830 108.800 0.008 0.000 2.475 120 G HA2 -0.211 3.750 3.960 0.002 0.000 0.220 120 G HA3 -0.211 3.750 3.960 0.002 0.000 0.220 120 G C 1.208 176.111 174.900 0.005 0.000 1.125 120 G CA 0.921 46.024 45.100 0.005 0.000 0.755 120 G HN 0.507 nan 8.290 nan 0.000 0.565 121 D N 0.077 120.480 120.400 0.005 0.000 2.348 121 D HA 0.027 4.668 4.640 0.002 0.000 0.216 121 D C 1.153 177.456 176.300 0.006 0.000 0.970 121 D CA 0.287 54.289 54.000 0.004 0.000 0.889 121 D CB 0.144 40.946 40.800 0.004 0.000 0.912 121 D HN 0.275 nan 8.370 nan 0.000 0.524 122 L N 1.198 122.425 121.223 0.008 0.000 2.312 122 L HA 0.199 4.540 4.340 0.002 0.000 0.281 122 L C 0.920 177.795 176.870 0.007 0.000 1.070 122 L CA -0.639 54.206 54.840 0.008 0.000 0.805 122 L CB 1.431 43.497 42.059 0.011 0.000 1.174 122 L HN -0.135 nan 8.230 nan 0.000 0.434 123 S N 0.607 116.311 115.700 0.006 0.000 2.617 123 S HA 0.171 4.642 4.470 0.002 0.000 0.269 123 S C 0.816 175.420 174.600 0.006 0.000 1.292 123 S CA -0.759 57.444 58.200 0.005 0.000 1.010 123 S CB 1.649 64.851 63.200 0.005 0.000 0.944 123 S HN 0.577 nan 8.310 nan 0.000 0.536 124 E N 1.131 121.334 120.200 0.005 0.000 2.171 124 E HA -0.171 4.180 4.350 0.002 0.000 0.197 124 E C 1.299 177.903 176.600 0.006 0.000 0.997 124 E CA 1.257 57.660 56.400 0.005 0.000 0.810 124 E CB -0.361 29.342 29.700 0.004 0.000 0.738 124 E HN 0.705 nan 8.360 nan 0.000 0.467 125 D N 0.347 120.750 120.400 0.005 0.000 2.117 125 D HA -0.132 4.509 4.640 0.002 0.000 0.198 125 D C 1.740 178.044 176.300 0.007 0.000 0.982 125 D CA 0.839 54.842 54.000 0.005 0.000 0.828 125 D CB 0.035 40.838 40.800 0.005 0.000 0.967 125 D HN 0.354 nan 8.370 nan 0.000 0.464 126 E N 0.465 120.669 120.200 0.007 0.000 2.106 126 E HA -0.099 4.253 4.350 0.002 0.000 0.192 126 E C 2.374 178.980 176.600 0.011 0.000 0.984 126 E CA 0.299 56.705 56.400 0.009 0.000 0.806 126 E CB 0.171 29.877 29.700 0.009 0.000 0.750 126 E HN 0.028 nan 8.360 nan 0.000 0.458 127 V N 1.210 121.130 119.914 0.011 0.000 2.252 127 V HA -0.290 3.832 4.120 0.002 0.000 0.249 127 V C 2.173 178.275 176.094 0.013 0.000 1.056 127 V CA 1.625 63.933 62.300 0.013 0.000 1.022 127 V CB -0.350 31.479 31.823 0.011 0.000 0.641 127 V HN 0.213 nan 8.190 nan 0.000 0.445 128 I N -0.832 119.744 120.570 0.010 0.000 2.226 128 I HA -0.189 3.982 4.170 0.002 0.000 0.245 128 I C 2.150 178.273 176.117 0.010 0.000 1.100 128 I CA 1.329 62.635 61.300 0.010 0.000 1.374 128 I CB -0.654 37.351 38.000 0.007 0.000 1.057 128 I HN 0.257 nan 8.210 nan 0.000 0.413 129 L N -0.164 121.065 121.223 0.010 0.000 2.017 129 L HA -0.146 4.196 4.340 0.002 0.000 0.208 129 L C 2.479 179.356 176.870 0.012 0.000 1.073 129 L CA 1.778 56.624 54.840 0.010 0.000 0.745 129 L CB -0.722 41.342 42.059 0.009 0.000 0.894 129 L HN 0.064 nan 8.230 nan 0.000 0.432 130 V N -0.479 119.443 119.914 0.014 0.000 2.295 130 V HA -0.280 3.841 4.120 0.002 0.000 0.246 130 V C 2.540 178.646 176.094 0.020 0.000 1.049 130 V CA 1.781 64.091 62.300 0.017 0.000 1.024 130 V CB -0.722 31.113 31.823 0.020 0.000 0.648 130 V HN 0.513 nan 8.190 nan 0.000 0.447 131 L N 0.517 121.752 121.223 0.020 0.000 1.989 131 L HA -0.209 4.132 4.340 0.002 0.000 0.211 131 L C 2.148 179.029 176.870 0.019 0.000 1.071 131 L CA 2.215 57.069 54.840 0.022 0.000 0.749 131 L CB -0.998 41.073 42.059 0.019 0.000 0.890 131 L HN 0.319 nan 8.230 nan 0.000 0.431 132 D N -0.452 119.957 120.400 0.015 0.000 2.133 132 D HA -0.190 4.451 4.640 0.002 0.000 0.195 132 D C 2.137 178.445 176.300 0.013 0.000 0.997 132 D CA 1.199 55.207 54.000 0.013 0.000 0.840 132 D CB -0.101 40.705 40.800 0.010 0.000 0.947 132 D HN 0.277 nan 8.370 nan 0.000 0.452 133 K N 0.633 121.041 120.400 0.013 0.000 2.062 133 K HA -0.003 4.319 4.320 0.002 0.000 0.205 133 K C 2.363 178.972 176.600 0.015 0.000 1.051 133 K CA 0.419 56.714 56.287 0.013 0.000 0.941 133 K CB -0.610 31.897 32.500 0.013 0.000 0.719 133 K HN 0.416 nan 8.250 nan 0.000 0.440 134 I N -1.553 119.029 120.570 0.019 0.000 2.830 134 I HA -0.068 4.103 4.170 0.002 0.000 0.263 134 I C 1.695 177.825 176.117 0.021 0.000 1.230 134 I CA 0.958 62.272 61.300 0.023 0.000 1.480 134 I CB -0.257 37.762 38.000 0.031 0.000 1.095 134 I HN -0.187 nan 8.210 nan 0.000 0.455 135 S N 1.396 117.107 115.700 0.020 0.000 2.402 135 S HA -0.067 4.404 4.470 0.002 0.000 0.229 135 S C 1.937 176.544 174.600 0.012 0.000 1.021 135 S CA 1.158 59.368 58.200 0.018 0.000 0.974 135 S CB -0.157 63.053 63.200 0.017 0.000 0.800 135 S HN 0.512 nan 8.310 nan 0.000 0.484 136 K N 0.870 121.276 120.400 0.010 0.000 2.057 136 K HA 0.073 4.395 4.320 0.002 0.000 0.206 136 K C 1.909 178.512 176.600 0.004 0.000 1.050 136 K CA 0.983 57.274 56.287 0.006 0.000 0.935 136 K CB -0.269 32.235 32.500 0.006 0.000 0.715 136 K HN 0.332 nan 8.250 nan 0.000 0.439 137 I N 1.094 121.668 120.570 0.006 0.000 2.226 137 I HA -0.282 3.890 4.170 0.002 0.000 0.245 137 I C 2.361 178.478 176.117 0.000 0.000 1.100 137 I CA 0.735 62.037 61.300 0.004 0.000 1.374 137 I CB -0.215 37.791 38.000 0.009 0.000 1.057 137 I HN 0.126 nan 8.210 nan 0.000 0.413 138 L N 1.325 122.550 121.223 0.004 0.000 2.017 138 L HA -0.223 4.119 4.340 0.002 0.000 0.208 138 L C 2.460 179.325 176.870 -0.008 0.000 1.073 138 L CA 1.962 56.802 54.840 -0.000 0.000 0.745 138 L CB -0.735 41.330 42.059 0.010 0.000 0.894 138 L HN 0.085 nan 8.230 nan 0.000 0.432 139 K N -1.089 119.309 120.400 -0.004 0.000 2.063 139 K HA -0.190 4.131 4.320 0.002 0.000 0.208 139 K C 2.263 178.856 176.600 -0.013 0.000 1.048 139 K CA 1.187 57.469 56.287 -0.008 0.000 0.928 139 K CB -0.069 32.429 32.500 -0.003 0.000 0.713 139 K HN 0.182 nan 8.250 nan 0.000 0.442 140 R N 0.737 121.231 120.500 -0.011 0.000 2.070 140 R HA -0.123 4.219 4.340 0.002 0.000 0.233 140 R C 2.401 178.689 176.300 -0.021 0.000 1.137 140 R CA 1.616 57.708 56.100 -0.013 0.000 0.945 140 R CB -0.897 29.397 30.300 -0.010 0.000 0.845 140 R HN 0.421 nan 8.270 nan 0.000 0.430 141 I N 1.289 121.845 120.570 -0.024 0.000 2.493 141 I HA -0.184 3.987 4.170 0.002 0.000 0.254 141 I C 1.590 177.679 176.117 -0.048 0.000 1.160 141 I CA 1.245 62.525 61.300 -0.035 0.000 1.445 141 I CB -0.014 37.964 38.000 -0.037 0.000 1.086 141 I HN 0.220 nan 8.210 nan 0.000 0.433 142 E N 0.619 120.792 120.200 -0.044 0.000 2.150 142 E HA -0.233 4.118 4.350 0.002 0.000 0.193 142 E C 1.831 178.400 176.600 -0.051 0.000 0.985 142 E CA 1.272 57.640 56.400 -0.054 0.000 0.814 142 E CB 0.025 29.697 29.700 -0.045 0.000 0.752 142 E HN 0.674 nan 8.360 nan 0.000 0.466 143 E N 0.763 120.940 120.200 -0.038 0.000 2.046 143 E HA -0.116 4.235 4.350 0.002 0.000 0.190 143 E C 2.198 178.776 176.600 -0.037 0.000 0.982 143 E CA 0.684 57.064 56.400 -0.033 0.000 0.800 143 E CB -0.105 29.581 29.700 -0.024 0.000 0.756 143 E HN 0.227 nan 8.360 nan 0.000 0.449 144 I N 1.877 122.425 120.570 -0.037 0.000 2.142 144 I HA -0.273 3.899 4.170 0.002 0.000 0.240 144 I C 2.665 178.753 176.117 -0.048 0.000 1.078 144 I CA 1.590 62.867 61.300 -0.037 0.000 1.343 144 I CB -0.435 37.545 38.000 -0.033 0.000 1.046 144 I HN 0.132 nan 8.210 nan 0.000 0.405 145 S N -0.863 114.798 115.700 -0.064 0.000 2.481 145 S HA -0.007 4.464 4.470 0.002 0.000 0.231 145 S C 0.795 175.342 174.600 -0.089 0.000 0.996 145 S CA 0.374 58.523 58.200 -0.085 0.000 0.942 145 S CB -0.078 63.050 63.200 -0.120 0.000 0.768 145 S HN 0.495 nan 8.310 nan 0.000 0.520 146 Q N 0.000 119.754 119.800 -0.077 0.000 2.315 146 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 146 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 146 Q CB 0.000 28.683 28.738 -0.091 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481