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 2r25_1_A DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD DDDSDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MEHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKIQVDDK DENSIYLILI AKALNQSRLE DATA SEQUENCE FKLARIELSK YYNTNL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.807 174.600 0.345 0.000 1.055 2 S CA 0.000 58.390 58.200 0.317 0.000 1.107 2 S CB 0.000 63.484 63.200 0.473 0.000 0.593 3 T N 2.766 117.403 114.554 0.138 0.000 2.824 3 T HA 0.594 4.943 4.350 -0.001 0.000 0.280 3 T C 0.392 174.766 174.700 -0.543 0.000 0.995 3 T CA -0.262 61.773 62.100 -0.108 0.000 1.009 3 T CB 0.903 69.715 68.868 -0.093 0.000 0.955 3 T HN 0.713 nan 8.240 nan 0.000 0.452 4 I N 4.331 124.187 120.570 -1.190 0.000 2.710 4 I HA 0.145 4.314 4.170 -0.001 0.000 0.286 4 I C -1.962 173.757 176.117 -0.663 0.000 1.181 4 I CA -1.833 58.493 61.300 -1.623 0.000 1.430 4 I CB 0.904 37.983 38.000 -1.534 0.000 1.367 4 I HN 0.410 nan 8.210 nan 0.000 0.577 5 P HA 0.030 nan 4.420 nan 0.000 0.266 5 P C -0.067 177.125 177.300 -0.181 0.000 1.193 5 P CA 0.059 63.031 63.100 -0.214 0.000 0.770 5 P CB 0.664 32.292 31.700 -0.120 0.000 0.836 6 S N -0.078 115.550 115.700 -0.120 0.000 2.446 6 S HA -0.036 4.434 4.470 -0.001 0.000 0.225 6 S C 0.348 174.914 174.600 -0.057 0.000 1.016 6 S CA 0.953 59.099 58.200 -0.089 0.000 0.943 6 S CB -0.254 62.908 63.200 -0.063 0.000 0.786 6 S HN 0.552 nan 8.310 nan 0.000 0.508 7 E N 0.419 120.591 120.200 -0.047 0.000 2.249 7 E HA 0.368 4.717 4.350 -0.001 0.000 0.280 7 E C 0.652 177.221 176.600 -0.050 0.000 1.016 7 E CA -0.148 56.236 56.400 -0.027 0.000 0.830 7 E CB 0.811 30.508 29.700 -0.005 0.000 1.081 7 E HN 0.088 nan 8.360 nan 0.000 0.395 8 I N 1.625 122.171 120.570 -0.041 0.000 2.252 8 I HA -0.099 4.071 4.170 -0.001 0.000 0.245 8 I C 0.562 176.597 176.117 -0.138 0.000 1.102 8 I CA 1.027 62.294 61.300 -0.055 0.000 1.385 8 I CB 0.109 38.095 38.000 -0.023 0.000 1.064 8 I HN 0.400 nan 8.210 nan 0.000 0.414 9 I N 1.073 121.507 120.570 -0.228 0.000 2.389 9 I HA 0.137 4.306 4.170 -0.001 0.000 0.288 9 I C -0.206 175.640 176.117 -0.452 0.000 0.999 9 I CA -0.594 60.418 61.300 -0.481 0.000 1.129 9 I CB 1.222 38.658 38.000 -0.941 0.000 1.288 9 I HN 0.029 nan 8.210 nan 0.000 0.444 10 N N 5.842 124.332 118.700 -0.349 0.000 2.448 10 N HA 0.048 4.787 4.740 -0.001 0.000 0.250 10 N C 0.385 175.751 175.510 -0.240 0.000 1.136 10 N CA 0.067 52.995 53.050 -0.205 0.000 0.953 10 N CB 0.361 38.773 38.487 -0.125 0.000 1.251 10 N HN 0.526 nan 8.380 nan 0.000 0.502 11 W N 1.999 123.251 121.300 -0.080 0.000 2.425 11 W HA -0.084 4.576 4.660 -0.001 0.000 0.277 11 W C 2.034 178.508 176.519 -0.074 0.000 1.231 11 W CA 0.481 57.768 57.345 -0.097 0.000 1.248 11 W CB -0.043 29.360 29.460 -0.096 0.000 1.117 11 W HN 0.422 nan 8.180 nan 0.000 0.568 12 T N 0.903 115.541 114.554 0.139 0.000 2.720 12 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 12 T C 1.651 176.374 174.700 0.038 0.000 1.037 12 T CA 1.613 63.759 62.100 0.077 0.000 1.144 12 T CB -0.343 68.551 68.868 0.044 0.000 0.864 12 T HN 0.104 nan 8.240 nan 0.000 0.444 13 I N 0.062 120.625 120.570 -0.011 0.000 2.193 13 I HA -0.061 4.108 4.170 -0.001 0.000 0.240 13 I C 2.278 178.365 176.117 -0.049 0.000 1.084 13 I CA 0.697 61.972 61.300 -0.041 0.000 1.365 13 I CB -0.278 37.669 38.000 -0.087 0.000 1.064 13 I HN 0.142 nan 8.210 nan 0.000 0.410 14 L N 1.186 122.340 121.223 -0.115 0.000 2.046 14 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 14 L C 2.112 178.996 176.870 0.023 0.000 1.077 14 L CA 1.839 56.596 54.840 -0.139 0.000 0.747 14 L CB -1.008 40.794 42.059 -0.429 0.000 0.896 14 L HN 0.197 nan 8.230 nan 0.000 0.432 15 N N -0.062 118.723 118.700 0.142 0.000 2.149 15 N HA -0.254 4.485 4.740 -0.001 0.000 0.188 15 N C 1.797 177.367 175.510 0.101 0.000 1.019 15 N CA 1.486 54.629 53.050 0.155 0.000 0.857 15 N CB -0.158 38.424 38.487 0.159 0.000 0.997 15 N HN 0.577 nan 8.380 nan 0.000 0.426 16 E N 0.302 120.546 120.200 0.074 0.000 2.072 16 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 16 E C 1.719 178.376 176.600 0.094 0.000 0.985 16 E CA 0.672 57.112 56.400 0.067 0.000 0.801 16 E CB 0.105 29.832 29.700 0.045 0.000 0.750 16 E HN 0.131 nan 8.360 nan 0.000 0.452 17 I N 1.240 121.867 120.570 0.096 0.000 2.142 17 I HA -0.283 3.887 4.170 -0.001 0.000 0.240 17 I C 2.521 178.772 176.117 0.223 0.000 1.078 17 I CA 1.259 62.655 61.300 0.161 0.000 1.343 17 I CB -1.044 36.995 38.000 0.064 0.000 1.046 17 I HN 0.262 nan 8.210 nan 0.000 0.405 18 I N 1.243 121.914 120.570 0.168 0.000 2.264 18 I HA -0.317 3.852 4.170 -0.001 0.000 0.248 18 I C 2.698 178.921 176.117 0.177 0.000 1.111 18 I CA 1.760 63.179 61.300 0.198 0.000 1.382 18 I CB -0.421 37.692 38.000 0.189 0.000 1.060 18 I HN 0.292 nan 8.210 nan 0.000 0.418 19 S N 0.668 116.448 115.700 0.133 0.000 2.469 19 S HA -0.121 4.349 4.470 -0.001 0.000 0.238 19 S C 1.804 176.449 174.600 0.075 0.000 0.998 19 S CA 0.883 59.138 58.200 0.092 0.000 0.957 19 S CB -0.384 62.856 63.200 0.067 0.000 0.764 19 S HN 0.453 nan 8.310 nan 0.000 0.514 20 M N 0.949 120.611 119.600 0.103 0.000 2.561 20 M HA 0.135 4.615 4.480 -0.001 0.000 0.238 20 M C 0.708 176.993 176.300 -0.026 0.000 1.131 20 M CA 0.222 55.525 55.300 0.004 0.000 1.046 20 M CB -0.173 32.400 32.600 -0.046 0.000 1.532 20 M HN 0.165 nan 8.290 nan 0.000 0.497 21 D N 1.719 122.194 120.400 0.125 0.000 2.218 21 D HA -0.164 4.476 4.640 -0.001 0.000 0.204 21 D C 0.959 177.291 176.300 0.054 0.000 0.976 21 D CA 1.867 55.954 54.000 0.145 0.000 0.853 21 D CB -0.106 40.809 40.800 0.191 0.000 0.939 21 D HN 0.546 nan 8.370 nan 0.000 0.481 22 D N -0.305 120.111 120.400 0.027 0.000 4.486 22 D HA -0.311 4.328 4.640 -0.001 0.000 0.217 22 D C 0.853 177.176 176.300 0.038 0.000 0.900 22 D CA 2.229 56.239 54.000 0.018 0.000 2.015 22 D CB -1.307 39.489 40.800 -0.007 0.000 1.125 22 D HN 0.333 nan 8.370 nan 0.000 0.408 23 D N -1.390 119.038 120.400 0.047 0.000 2.602 23 D HA 0.167 4.806 4.640 -0.001 0.000 0.284 23 D C 1.084 177.416 176.300 0.054 0.000 1.065 23 D CA 0.934 54.960 54.000 0.043 0.000 0.923 23 D CB 0.366 41.185 40.800 0.032 0.000 1.373 23 D HN 0.501 nan 8.370 nan 0.000 0.492 24 D N -1.299 119.143 120.400 0.071 0.000 2.415 24 D HA 0.106 4.745 4.640 -0.001 0.000 0.269 24 D C 0.800 177.160 176.300 0.101 0.000 1.099 24 D CA 1.165 55.209 54.000 0.073 0.000 0.865 24 D CB 0.302 41.137 40.800 0.059 0.000 1.359 24 D HN 0.089 nan 8.370 nan 0.000 0.506 25 S N -0.048 115.731 115.700 0.132 0.000 2.163 25 S HA -0.220 4.249 4.470 -0.001 0.000 0.255 25 S C 0.803 175.500 174.600 0.160 0.000 1.361 25 S CA 1.416 59.721 58.200 0.176 0.000 1.162 25 S CB -2.542 60.777 63.200 0.198 0.000 1.460 25 S HN 0.373 nan 8.310 nan 0.000 0.653 26 D N 1.000 121.480 120.400 0.133 0.000 2.178 26 D HA -0.047 4.593 4.640 -0.001 0.000 0.201 26 D C 1.435 177.817 176.300 0.137 0.000 0.980 26 D CA 1.408 55.470 54.000 0.104 0.000 0.842 26 D CB -0.639 40.211 40.800 0.084 0.000 0.948 26 D HN 0.554 nan 8.370 nan 0.000 0.472 27 F N 2.033 122.012 119.950 0.049 0.000 2.014 27 F HA -0.199 4.327 4.527 -0.003 0.000 0.295 27 F C 2.587 178.422 175.800 0.058 0.000 1.145 27 F CA 2.588 60.616 58.000 0.045 0.000 1.178 27 F CB -0.896 38.130 39.000 0.043 0.000 0.972 27 F HN 0.089 nan 8.300 nan 0.000 0.476 28 S N -0.072 115.636 115.700 0.014 0.000 2.356 28 S HA -0.263 4.206 4.470 -0.001 0.000 0.223 28 S C 2.171 176.749 174.600 -0.037 0.000 1.032 28 S CA 1.420 59.562 58.200 -0.095 0.000 1.005 28 S CB -0.883 62.410 63.200 0.154 0.000 0.867 28 S HN 0.531 nan 8.310 nan 0.000 0.449 29 K N 1.484 121.914 120.400 0.050 0.000 2.097 29 K HA -0.020 4.299 4.320 -0.001 0.000 0.206 29 K C 2.296 178.815 176.600 -0.134 0.000 1.049 29 K CA 1.171 57.400 56.287 -0.096 0.000 0.933 29 K CB -0.888 31.499 32.500 -0.189 0.000 0.717 29 K HN 0.493 nan 8.250 nan 0.000 0.442 30 G N 1.323 110.062 108.800 -0.100 0.000 2.418 30 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 30 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 30 G C 1.453 176.280 174.900 -0.122 0.000 1.158 30 G CA 0.698 45.740 45.100 -0.096 0.000 0.771 30 G HN 0.207 nan 8.290 nan 0.000 0.545 31 L N 0.344 121.438 121.223 -0.214 0.000 2.083 31 L HA -0.051 4.289 4.340 -0.001 0.000 0.209 31 L C 2.804 179.642 176.870 -0.053 0.000 1.083 31 L CA 0.344 55.071 54.840 -0.188 0.000 0.752 31 L CB -0.369 41.483 42.059 -0.346 0.000 0.899 31 L HN 0.120 nan 8.230 nan 0.000 0.433 32 I N 0.172 120.716 120.570 -0.044 0.000 2.179 32 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 32 I C 2.538 178.706 176.117 0.086 0.000 1.088 32 I CA 1.848 63.177 61.300 0.049 0.000 1.357 32 I CB -0.664 37.365 38.000 0.049 0.000 1.051 32 I HN 0.221 nan 8.210 nan 0.000 0.409 33 I N 0.272 120.837 120.570 -0.008 0.000 2.226 33 I HA -0.340 3.830 4.170 -0.001 0.000 0.245 33 I C 2.704 178.829 176.117 0.014 0.000 1.100 33 I CA 1.274 62.569 61.300 -0.007 0.000 1.374 33 I CB -0.353 37.616 38.000 -0.053 0.000 1.057 33 I HN 0.336 nan 8.210 nan 0.000 0.413 34 Q N 0.612 120.416 119.800 0.008 0.000 2.084 34 Q HA -0.269 4.071 4.340 -0.001 0.000 0.202 34 Q C 2.268 178.271 176.000 0.005 0.000 0.978 34 Q CA 1.959 57.763 55.803 0.001 0.000 0.844 34 Q CB -0.194 28.540 28.738 -0.007 0.000 0.898 34 Q HN 0.468 nan 8.270 nan 0.000 0.426 35 F N 0.712 120.630 119.950 -0.054 0.000 2.134 35 F HA -0.184 4.343 4.527 -0.001 0.000 0.299 35 F C 1.725 177.525 175.800 0.000 0.000 1.097 35 F CA 1.362 59.330 58.000 -0.053 0.000 1.264 35 F CB -0.206 38.764 39.000 -0.050 0.000 1.001 35 F HN 0.074 nan 8.300 nan 0.000 0.479 36 I N 0.364 120.939 120.570 0.008 0.000 2.163 36 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 36 I C 2.265 178.331 176.117 -0.085 0.000 1.085 36 I CA 1.957 63.304 61.300 0.079 0.000 1.347 36 I CB -0.610 37.503 38.000 0.190 0.000 1.044 36 I HN 0.157 nan 8.210 nan 0.000 0.408 37 D N 0.419 120.765 120.400 -0.090 0.000 2.104 37 D HA -0.281 4.358 4.640 -0.001 0.000 0.194 37 D C 2.160 178.329 176.300 -0.219 0.000 0.994 37 D CA 1.560 55.495 54.000 -0.108 0.000 0.830 37 D CB -0.101 40.661 40.800 -0.063 0.000 0.959 37 D HN 0.319 nan 8.370 nan 0.000 0.452 38 Q N -0.464 119.162 119.800 -0.289 0.000 2.050 38 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 38 Q C 2.093 177.776 176.000 -0.528 0.000 0.980 38 Q CA 1.702 57.328 55.803 -0.295 0.000 0.840 38 Q CB -0.261 28.337 28.738 -0.234 0.000 0.898 38 Q HN 0.320 nan 8.270 nan 0.000 0.424 39 A N 0.721 122.971 122.820 -0.950 0.000 1.883 39 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 39 A C 1.964 178.784 177.584 -1.273 0.000 1.186 39 A CA 1.810 52.990 52.037 -1.429 0.000 0.624 39 A CB -0.675 17.127 19.000 -1.996 0.000 0.822 39 A HN 0.570 nan 8.150 nan 0.000 0.444 40 Q N -1.023 118.354 119.800 -0.705 0.000 2.096 40 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 40 Q C 2.201 178.063 176.000 -0.230 0.000 0.982 40 Q CA 1.953 57.574 55.803 -0.304 0.000 0.850 40 Q CB -0.518 28.184 28.738 -0.060 0.000 0.901 40 Q HN 0.668 nan 8.270 nan 0.000 0.422 41 T N 0.370 114.780 114.554 -0.240 0.000 2.746 41 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 41 T C 1.950 176.549 174.700 -0.168 0.000 1.039 41 T CA 1.699 63.704 62.100 -0.158 0.000 1.142 41 T CB -0.298 68.486 68.868 -0.140 0.000 0.866 41 T HN 0.320 nan 8.240 nan 0.000 0.444 42 T N 1.771 116.165 114.554 -0.266 0.000 2.812 42 T HA 0.028 4.377 4.350 -0.001 0.000 0.264 42 T C 1.595 176.258 174.700 -0.063 0.000 1.042 42 T CA 0.736 62.720 62.100 -0.195 0.000 1.140 42 T CB -0.379 68.360 68.868 -0.215 0.000 0.870 42 T HN 0.213 nan 8.240 nan 0.000 0.445 43 F N 2.165 122.020 119.950 -0.158 0.000 2.095 43 F HA -0.011 4.517 4.527 0.001 0.000 0.298 43 F C 2.756 178.501 175.800 -0.092 0.000 1.104 43 F CA 0.322 58.243 58.000 -0.132 0.000 1.232 43 F CB -1.615 37.288 39.000 -0.161 0.000 0.987 43 F HN 0.153 nan 8.300 nan 0.000 0.475 44 A N -0.245 122.631 122.820 0.094 0.000 1.908 44 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 44 A C 2.199 179.787 177.584 0.006 0.000 1.181 44 A CA 1.904 53.961 52.037 0.034 0.000 0.627 44 A CB -0.966 18.036 19.000 0.004 0.000 0.818 44 A HN 0.494 nan 8.150 nan 0.000 0.445 45 Q N -1.143 118.647 119.800 -0.016 0.000 2.084 45 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 45 Q C 2.241 178.230 176.000 -0.017 0.000 0.978 45 Q CA 1.758 57.540 55.803 -0.035 0.000 0.844 45 Q CB -0.274 28.420 28.738 -0.073 0.000 0.898 45 Q HN 0.738 nan 8.270 nan 0.000 0.426 46 M N -0.114 119.493 119.600 0.013 0.000 2.132 46 M HA -0.208 4.272 4.480 -0.001 0.000 0.263 46 M C 2.259 178.557 176.300 -0.004 0.000 1.065 46 M CA 1.310 56.617 55.300 0.011 0.000 1.122 46 M CB -0.128 32.500 32.600 0.047 0.000 1.365 46 M HN 0.100 nan 8.290 nan 0.000 0.411 47 Q N 0.747 120.550 119.800 0.004 0.000 2.084 47 Q HA -0.161 4.179 4.340 -0.001 0.000 0.202 47 Q C 1.947 177.939 176.000 -0.012 0.000 0.978 47 Q CA 1.746 57.544 55.803 -0.009 0.000 0.844 47 Q CB -0.257 28.480 28.738 -0.001 0.000 0.898 47 Q HN 0.337 nan 8.270 nan 0.000 0.426 48 R N -0.709 119.784 120.500 -0.011 0.000 2.091 48 R HA -0.172 4.168 4.340 -0.001 0.000 0.238 48 R C 2.085 178.374 176.300 -0.019 0.000 1.136 48 R CA 1.575 57.665 56.100 -0.016 0.000 0.959 48 R CB -0.021 30.267 30.300 -0.020 0.000 0.856 48 R HN 0.346 nan 8.270 nan 0.000 0.437 49 Q N 0.478 120.265 119.800 -0.021 0.000 2.050 49 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 49 Q C 2.316 178.305 176.000 -0.019 0.000 0.980 49 Q CA 1.320 57.110 55.803 -0.022 0.000 0.840 49 Q CB -0.195 28.527 28.738 -0.026 0.000 0.898 49 Q HN 0.422 nan 8.270 nan 0.000 0.424 50 L N 0.852 122.063 121.223 -0.021 0.000 2.131 50 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 50 L C 1.519 178.379 176.870 -0.016 0.000 1.092 50 L CA 1.003 55.830 54.840 -0.021 0.000 0.759 50 L CB -0.235 41.806 42.059 -0.029 0.000 0.903 50 L HN 0.093 nan 8.230 nan 0.000 0.435 51 D N -0.905 119.486 120.400 -0.015 0.000 2.348 51 D HA 0.049 4.689 4.640 -0.001 0.000 0.211 51 D C 1.213 177.506 176.300 -0.011 0.000 0.998 51 D CA 0.870 54.863 54.000 -0.012 0.000 0.873 51 D CB 0.564 41.358 40.800 -0.011 0.000 0.925 51 D HN 0.358 nan 8.370 nan 0.000 0.524 52 G N -0.020 108.773 108.800 -0.012 0.000 2.890 52 G HA2 0.006 3.966 3.960 -0.001 0.000 0.199 52 G HA3 0.006 3.966 3.960 -0.001 0.000 0.199 52 G C 0.912 175.805 174.900 -0.012 0.000 1.729 52 G CA -0.149 44.944 45.100 -0.012 0.000 0.767 52 G HN 0.062 nan 8.290 nan 0.000 0.804 53 E N 0.279 120.470 120.200 -0.015 0.000 2.204 53 E HA -0.082 4.267 4.350 -0.001 0.000 0.195 53 E C 0.231 176.824 176.600 -0.013 0.000 0.990 53 E CA 0.900 57.291 56.400 -0.015 0.000 0.821 53 E CB -0.170 29.519 29.700 -0.019 0.000 0.750 53 E HN 0.370 nan 8.360 nan 0.000 0.477 54 K N 0.706 121.099 120.400 -0.013 0.000 3.096 54 K HA -0.197 4.122 4.320 -0.001 0.000 0.266 54 K C -0.541 176.053 176.600 -0.010 0.000 1.043 54 K CA 0.471 56.753 56.287 -0.009 0.000 0.758 54 K CB -1.685 30.814 32.500 -0.002 0.000 1.260 54 K HN 0.141 nan 8.250 nan 0.000 0.481 55 N N 1.548 120.237 118.700 -0.019 0.000 2.402 55 N HA 0.106 4.845 4.740 -0.001 0.000 0.252 55 N C 0.889 176.380 175.510 -0.030 0.000 1.118 55 N CA 0.032 53.067 53.050 -0.025 0.000 0.945 55 N CB 0.595 39.064 38.487 -0.029 0.000 1.147 55 N HN 0.232 nan 8.380 nan 0.000 0.495 56 L N 2.237 123.440 121.223 -0.033 0.000 2.131 56 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 56 L C 1.966 178.799 176.870 -0.061 0.000 1.092 56 L CA 1.048 55.859 54.840 -0.048 0.000 0.759 56 L CB -0.298 41.721 42.059 -0.065 0.000 0.903 56 L HN 0.476 nan 8.230 nan 0.000 0.435 57 T N -1.160 113.358 114.554 -0.059 0.000 2.821 57 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 57 T C 1.783 176.452 174.700 -0.052 0.000 1.046 57 T CA 0.961 63.024 62.100 -0.061 0.000 1.139 57 T CB -0.052 68.781 68.868 -0.058 0.000 0.871 57 T HN 0.262 nan 8.240 nan 0.000 0.454 58 E N 1.124 121.296 120.200 -0.046 0.000 2.106 58 E HA 0.035 4.384 4.350 -0.001 0.000 0.192 58 E C 2.302 178.879 176.600 -0.038 0.000 0.984 58 E CA 0.602 56.974 56.400 -0.045 0.000 0.806 58 E CB -0.427 29.245 29.700 -0.047 0.000 0.750 58 E HN 0.451 nan 8.360 nan 0.000 0.458 59 L N 1.298 122.500 121.223 -0.035 0.000 2.046 59 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 59 L C 2.412 179.270 176.870 -0.019 0.000 1.077 59 L CA 1.581 56.405 54.840 -0.028 0.000 0.747 59 L CB -0.444 41.594 42.059 -0.034 0.000 0.896 59 L HN 0.114 nan 8.230 nan 0.000 0.432 60 D N -0.063 120.318 120.400 -0.033 0.000 2.117 60 D HA -0.230 4.409 4.640 -0.001 0.000 0.197 60 D C 1.772 178.082 176.300 0.017 0.000 0.987 60 D CA 1.599 55.583 54.000 -0.026 0.000 0.829 60 D CB -0.186 40.575 40.800 -0.064 0.000 0.961 60 D HN 0.141 nan 8.370 nan 0.000 0.460 61 N N -0.177 118.525 118.700 0.003 0.000 2.166 61 N HA -0.069 4.670 4.740 -0.001 0.000 0.186 61 N C 1.984 177.553 175.510 0.097 0.000 1.019 61 N CA 0.617 53.691 53.050 0.040 0.000 0.856 61 N CB -0.310 38.170 38.487 -0.011 0.000 0.993 61 N HN 0.333 nan 8.380 nan 0.000 0.426 62 L N 0.123 121.375 121.223 0.048 0.000 2.072 62 L HA -0.009 4.331 4.340 -0.001 0.000 0.205 62 L C 2.454 179.415 176.870 0.151 0.000 1.079 62 L CA 1.220 56.098 54.840 0.063 0.000 0.752 62 L CB -0.862 41.203 42.059 0.010 0.000 0.906 62 L HN 0.181 nan 8.230 nan 0.000 0.436 63 G N -1.064 107.801 108.800 0.108 0.000 2.491 63 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.218 63 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.218 63 G C 1.388 176.367 174.900 0.132 0.000 1.180 63 G CA 1.313 46.474 45.100 0.102 0.000 0.774 63 G HN 0.424 nan 8.290 nan 0.000 0.562 64 H N -0.681 118.424 119.070 0.059 0.000 2.387 64 H HA -0.030 4.525 4.556 -0.002 0.000 0.299 64 H C 2.065 177.450 175.328 0.096 0.000 1.090 64 H CA 1.586 57.666 56.048 0.053 0.000 1.332 64 H CB -0.281 29.504 29.762 0.039 0.000 1.386 64 H HN 0.305 nan 8.280 nan 0.000 0.516 65 F N -0.019 119.967 119.950 0.060 0.000 2.069 65 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 65 F C 2.113 177.892 175.800 -0.036 0.000 1.113 65 F CA 1.379 59.379 58.000 0.001 0.000 1.214 65 F CB -0.555 38.447 39.000 0.003 0.000 0.978 65 F HN 0.255 nan 8.300 nan 0.000 0.474 66 L N 0.942 122.198 121.223 0.057 0.000 2.217 66 L HA -0.120 4.219 4.340 -0.001 0.000 0.211 66 L C 2.429 179.283 176.870 -0.027 0.000 1.107 66 L CA 1.565 56.384 54.840 -0.035 0.000 0.783 66 L CB -0.990 41.097 42.059 0.047 0.000 0.919 66 L HN 0.186 nan 8.230 nan 0.000 0.442 67 K N -0.762 119.607 120.400 -0.053 0.000 2.044 67 K HA -0.185 4.135 4.320 -0.001 0.000 0.210 67 K C 1.944 178.451 176.600 -0.154 0.000 1.049 67 K CA 1.587 57.820 56.287 -0.089 0.000 0.927 67 K CB -0.534 31.884 32.500 -0.137 0.000 0.713 67 K HN 0.461 nan 8.250 nan 0.000 0.443 68 G N 0.318 108.973 108.800 -0.243 0.000 2.402 68 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.216 68 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.216 68 G C 1.589 176.374 174.900 -0.192 0.000 1.162 68 G CA 1.177 46.137 45.100 -0.233 0.000 0.777 68 G HN 0.530 nan 8.290 nan 0.000 0.539 69 S N 1.308 116.886 115.700 -0.205 0.000 2.357 69 S HA -0.136 4.334 4.470 -0.001 0.000 0.221 69 S C 2.576 177.051 174.600 -0.208 0.000 1.031 69 S CA 1.762 59.877 58.200 -0.141 0.000 0.982 69 S CB -0.719 62.441 63.200 -0.066 0.000 0.853 69 S HN 0.561 nan 8.310 nan 0.000 0.458 70 S N 3.101 118.694 115.700 -0.178 0.000 2.368 70 S HA 0.055 4.524 4.470 -0.001 0.000 0.225 70 S C 2.160 176.581 174.600 -0.298 0.000 1.030 70 S CA 0.933 58.870 58.200 -0.439 0.000 0.999 70 S CB -1.140 61.966 63.200 -0.157 0.000 0.844 70 S HN 0.822 nan 8.310 nan 0.000 0.459 71 A N 2.187 124.902 122.820 -0.174 0.000 1.902 71 A HA 0.277 4.596 4.320 -0.001 0.000 0.217 71 A C 2.501 179.996 177.584 -0.149 0.000 1.181 71 A CA 1.767 53.724 52.037 -0.134 0.000 0.623 71 A CB -1.417 17.526 19.000 -0.095 0.000 0.818 71 A HN 0.905 nan 8.150 nan 0.000 0.443 72 A N -0.797 121.928 122.820 -0.158 0.000 2.067 72 A HA 0.167 4.486 4.320 -0.001 0.000 0.219 72 A C 1.801 179.290 177.584 -0.158 0.000 1.158 72 A CA 1.109 53.068 52.037 -0.130 0.000 0.661 72 A CB -0.384 18.551 19.000 -0.108 0.000 0.801 72 A HN 0.461 nan 8.150 nan 0.000 0.452 73 L N -1.488 119.589 121.223 -0.243 0.000 2.628 73 L HA 0.264 4.603 4.340 -0.001 0.000 0.229 73 L C 1.550 178.238 176.870 -0.303 0.000 1.137 73 L CA 0.453 55.124 54.840 -0.280 0.000 0.909 73 L CB 0.007 41.837 42.059 -0.382 0.000 1.137 73 L HN 0.517 nan 8.230 nan 0.000 0.470 74 G N 0.762 109.406 108.800 -0.260 0.000 2.159 74 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.256 74 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.256 74 G C 0.331 175.065 174.900 -0.277 0.000 0.977 74 G CA -0.179 44.766 45.100 -0.258 0.000 0.652 74 G HN 0.280 nan 8.290 nan 0.000 0.531 75 L N 1.385 122.433 121.223 -0.291 0.000 2.391 75 L HA 0.212 4.551 4.340 -0.001 0.000 0.249 75 L C 2.090 178.889 176.870 -0.118 0.000 1.308 75 L CA 0.364 55.062 54.840 -0.236 0.000 1.209 75 L CB -0.047 41.813 42.059 -0.332 0.000 1.401 75 L HN 0.589 nan 8.230 nan 0.000 0.416 76 Q N -0.038 119.707 119.800 -0.091 0.000 2.311 76 Q HA -0.081 4.258 4.340 -0.001 0.000 0.203 76 Q C 1.697 177.733 176.000 0.059 0.000 0.954 76 Q CA 0.582 56.370 55.803 -0.024 0.000 0.885 76 Q CB 0.062 28.774 28.738 -0.043 0.000 0.963 76 Q HN 0.522 nan 8.270 nan 0.000 0.471 77 R N 0.609 121.137 120.500 0.047 0.000 2.093 77 R HA 0.092 4.431 4.340 -0.001 0.000 0.224 77 R C 2.248 178.681 176.300 0.222 0.000 1.101 77 R CA 1.147 57.314 56.100 0.111 0.000 0.979 77 R CB -0.166 30.164 30.300 0.051 0.000 0.877 77 R HN 0.266 nan 8.270 nan 0.000 0.441 78 I N 0.855 121.537 120.570 0.186 0.000 2.163 78 I HA -0.294 3.875 4.170 -0.001 0.000 0.243 78 I C 2.628 178.877 176.117 0.220 0.000 1.085 78 I CA 1.388 62.836 61.300 0.247 0.000 1.347 78 I CB -0.479 37.692 38.000 0.284 0.000 1.044 78 I HN 0.193 nan 8.210 nan 0.000 0.408 79 A N 0.133 123.040 122.820 0.145 0.000 1.908 79 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 79 A C 2.116 179.796 177.584 0.160 0.000 1.181 79 A CA 1.832 53.931 52.037 0.103 0.000 0.627 79 A CB -1.323 17.698 19.000 0.036 0.000 0.818 79 A HN 0.674 nan 8.150 nan 0.000 0.445 80 W N 0.592 121.912 121.300 0.033 0.000 2.335 80 W HA -0.204 4.455 4.660 -0.001 0.000 0.311 80 W C 2.033 178.606 176.519 0.089 0.000 1.213 80 W CA 2.524 59.896 57.345 0.046 0.000 1.274 80 W CB -0.306 29.174 29.460 0.034 0.000 1.148 80 W HN 0.116 nan 8.180 nan 0.000 0.498 81 V N 0.005 120.154 119.914 0.391 0.000 2.407 81 V HA -0.362 3.758 4.120 -0.001 0.000 0.248 81 V C 2.333 178.452 176.094 0.040 0.000 1.055 81 V CA 1.836 64.288 62.300 0.253 0.000 1.049 81 V CB -1.400 30.650 31.823 0.379 0.000 0.662 81 V HN 0.363 nan 8.190 nan 0.000 0.455 82 C N -0.099 119.247 119.300 0.076 0.000 2.403 82 C HA -0.210 4.249 4.460 -0.001 0.000 0.277 82 C C 2.778 177.744 174.990 -0.040 0.000 1.248 82 C CA 1.618 60.657 59.018 0.036 0.000 1.762 82 C CB -0.909 26.875 27.740 0.073 0.000 2.014 82 C HN 0.704 nan 8.230 nan 0.000 0.486 83 E N 0.351 120.491 120.200 -0.100 0.000 2.106 83 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 83 E C 2.389 178.860 176.600 -0.214 0.000 0.984 83 E CA 0.826 57.140 56.400 -0.143 0.000 0.806 83 E CB -0.013 29.571 29.700 -0.194 0.000 0.750 83 E HN 0.492 nan 8.360 nan 0.000 0.458 84 R N 0.442 120.742 120.500 -0.333 0.000 2.073 84 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 84 R C 2.479 178.670 176.300 -0.183 0.000 1.134 84 R CA 1.134 57.055 56.100 -0.298 0.000 0.952 84 R CB -0.859 29.284 30.300 -0.261 0.000 0.850 84 R HN 0.356 nan 8.270 nan 0.000 0.433 85 I N 1.219 121.692 120.570 -0.161 0.000 2.151 85 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 85 I C 2.940 179.003 176.117 -0.090 0.000 1.080 85 I CA 1.370 62.590 61.300 -0.133 0.000 1.339 85 I CB -0.405 37.537 38.000 -0.097 0.000 1.039 85 I HN 0.218 nan 8.210 nan 0.000 0.409 86 Q N 1.066 120.831 119.800 -0.059 0.000 2.077 86 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 86 Q C 1.881 177.833 176.000 -0.080 0.000 0.989 86 Q CA 2.253 58.035 55.803 -0.035 0.000 0.853 86 Q CB -0.313 28.445 28.738 0.034 0.000 0.907 86 Q HN 0.593 nan 8.270 nan 0.000 0.418 87 N N -0.385 118.253 118.700 -0.103 0.000 2.270 87 N HA -0.061 4.678 4.740 -0.001 0.000 0.181 87 N C 1.909 177.329 175.510 -0.149 0.000 1.016 87 N CA 0.648 53.625 53.050 -0.122 0.000 0.870 87 N CB -0.007 38.402 38.487 -0.131 0.000 0.979 87 N HN 0.143 nan 8.380 nan 0.000 0.431 88 L N -0.095 121.048 121.223 -0.132 0.000 2.046 88 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 88 L C 2.468 179.254 176.870 -0.140 0.000 1.077 88 L CA 1.190 55.975 54.840 -0.092 0.000 0.747 88 L CB -0.720 41.308 42.059 -0.051 0.000 0.896 88 L HN 0.283 nan 8.230 nan 0.000 0.432 89 G N -0.507 108.216 108.800 -0.128 0.000 2.432 89 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.219 89 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.219 89 G C 1.690 176.470 174.900 -0.201 0.000 1.135 89 G CA 0.281 45.299 45.100 -0.136 0.000 0.767 89 G HN 0.286 nan 8.290 nan 0.000 0.550 90 R N 0.033 120.412 120.500 -0.202 0.000 2.313 90 R HA 0.147 4.486 4.340 -0.001 0.000 0.199 90 R C 0.570 176.693 176.300 -0.296 0.000 0.958 90 R CA 0.082 56.059 56.100 -0.206 0.000 1.047 90 R CB -0.023 30.190 30.300 -0.145 0.000 0.955 90 R HN 0.236 nan 8.270 nan 0.000 0.481 91 K N -0.779 119.320 120.400 -0.502 0.000 3.069 91 K HA -0.252 4.067 4.320 -0.001 0.000 0.267 91 K C 0.452 176.836 176.600 -0.359 0.000 1.082 91 K CA 0.911 56.742 56.287 -0.759 0.000 0.782 91 K CB -1.210 30.805 32.500 -0.807 0.000 1.230 91 K HN 0.278 nan 8.250 nan 0.000 0.488 92 M N -0.182 119.262 119.600 -0.260 0.000 2.466 92 M HA 0.027 4.506 4.480 -0.001 0.000 0.265 92 M C 0.474 176.693 176.300 -0.136 0.000 1.122 92 M CA 1.066 56.297 55.300 -0.114 0.000 1.157 92 M CB 0.325 32.881 32.600 -0.073 0.000 1.352 92 M HN 0.146 nan 8.290 nan 0.000 0.464 93 E N -1.052 118.985 120.200 -0.271 0.000 2.221 93 E HA 0.263 4.613 4.350 -0.001 0.000 0.268 93 E C -0.740 175.645 176.600 -0.358 0.000 0.933 93 E CA -0.341 55.942 56.400 -0.196 0.000 0.809 93 E CB 1.197 30.793 29.700 -0.172 0.000 1.190 93 E HN 0.222 nan 8.360 nan 0.000 0.406 94 H N 0.373 119.559 119.070 0.194 0.000 3.007 94 H HA 0.224 4.779 4.556 -0.001 0.000 0.251 94 H C -1.085 174.420 175.328 0.295 0.000 1.188 94 H CA -0.263 55.922 56.048 0.228 0.000 1.017 94 H CB 0.190 30.081 29.762 0.216 0.000 1.805 94 H HN 0.396 nan 8.280 nan 0.000 0.659 95 F N -1.690 118.355 119.950 0.157 0.000 2.713 95 F HA 0.595 5.122 4.527 -0.000 0.000 0.311 95 F C -2.375 173.553 175.800 0.212 0.000 1.141 95 F CA -1.925 56.162 58.000 0.145 0.000 0.939 95 F CB 1.512 40.578 39.000 0.111 0.000 1.325 95 F HN -0.146 nan 8.300 nan 0.000 0.453 96 F N 2.371 122.359 119.950 0.063 0.000 2.605 96 F HA 0.736 5.262 4.527 -0.001 0.000 0.320 96 F C -2.951 172.957 175.800 0.180 0.000 1.159 96 F CA -2.236 55.741 58.000 -0.039 0.000 0.999 96 F CB 2.176 41.143 39.000 -0.054 0.000 1.258 96 F HN 0.349 nan 8.300 nan 0.000 0.464 97 P HA 0.133 nan 4.420 nan 0.000 0.269 97 P C -0.933 176.353 177.300 -0.023 0.000 1.215 97 P CA -0.099 62.945 63.100 -0.094 0.000 0.780 97 P CB 0.501 32.124 31.700 -0.129 0.000 0.898 98 N N 1.214 119.952 118.700 0.063 0.000 2.453 98 N HA -0.004 4.735 4.740 -0.001 0.000 0.253 98 N C 1.190 176.743 175.510 0.072 0.000 1.252 98 N CA -0.034 53.070 53.050 0.091 0.000 0.917 98 N CB 0.263 38.790 38.487 0.067 0.000 1.117 98 N HN 0.400 nan 8.380 nan 0.000 0.442 99 K N 0.435 120.892 120.400 0.095 0.000 2.097 99 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 99 K C 1.149 177.778 176.600 0.047 0.000 1.049 99 K CA 1.342 57.681 56.287 0.086 0.000 0.933 99 K CB -0.009 32.544 32.500 0.088 0.000 0.717 99 K HN 0.507 nan 8.250 nan 0.000 0.442 100 T N 0.977 115.553 114.554 0.037 0.000 2.684 100 T HA -0.208 4.142 4.350 -0.001 0.000 0.267 100 T C 1.634 176.338 174.700 0.007 0.000 1.036 100 T CA 1.740 63.853 62.100 0.021 0.000 1.148 100 T CB -0.233 68.647 68.868 0.020 0.000 0.863 100 T HN 0.453 nan 8.240 nan 0.000 0.436 101 E N 0.650 120.852 120.200 0.004 0.000 2.058 101 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 101 E C 2.165 178.743 176.600 -0.037 0.000 0.997 101 E CA 1.076 57.467 56.400 -0.014 0.000 0.801 101 E CB -0.223 29.471 29.700 -0.010 0.000 0.746 101 E HN 0.453 nan 8.360 nan 0.000 0.450 102 L N 0.644 121.844 121.223 -0.037 0.000 2.109 102 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 102 L C 2.781 179.625 176.870 -0.043 0.000 1.086 102 L CA 1.023 55.825 54.840 -0.064 0.000 0.760 102 L CB -0.515 41.523 42.059 -0.035 0.000 0.910 102 L HN 0.230 nan 8.230 nan 0.000 0.437 103 V N -2.817 117.092 119.914 -0.009 0.000 2.515 103 V HA -0.137 3.983 4.120 -0.001 0.000 0.250 103 V C 1.980 178.065 176.094 -0.016 0.000 1.058 103 V CA 1.675 63.973 62.300 -0.003 0.000 1.064 103 V CB -0.776 31.056 31.823 0.014 0.000 0.675 103 V HN 0.410 nan 8.190 nan 0.000 0.461 104 N N 1.642 120.329 118.700 -0.020 0.000 2.453 104 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 104 N C 1.895 177.382 175.510 -0.037 0.000 1.041 104 N CA 1.896 54.932 53.050 -0.023 0.000 0.900 104 N CB -0.423 38.052 38.487 -0.020 0.000 0.961 104 N HN 0.880 nan 8.380 nan 0.000 0.443 105 T N -2.141 112.379 114.554 -0.058 0.000 3.081 105 T HA 0.146 4.495 4.350 -0.001 0.000 0.255 105 T C 0.926 175.585 174.700 -0.068 0.000 1.113 105 T CA -0.170 61.883 62.100 -0.079 0.000 1.082 105 T CB -0.150 68.638 68.868 -0.133 0.000 0.939 105 T HN -0.009 nan 8.240 nan 0.000 0.506 106 L N 3.112 124.306 121.223 -0.049 0.000 2.559 106 L HA 0.078 4.417 4.340 -0.001 0.000 0.282 106 L C 1.993 178.850 176.870 -0.023 0.000 1.232 106 L CA -0.199 54.621 54.840 -0.033 0.000 0.885 106 L CB 0.486 42.536 42.059 -0.015 0.000 1.131 106 L HN 0.362 nan 8.230 nan 0.000 0.498 107 S N 0.328 116.017 115.700 -0.017 0.000 2.387 107 S HA -0.121 4.348 4.470 -0.001 0.000 0.226 107 S C 0.807 175.408 174.600 0.003 0.000 1.026 107 S CA 0.538 58.733 58.200 -0.008 0.000 0.972 107 S CB -0.073 63.127 63.200 -0.001 0.000 0.814 107 S HN 0.727 nan 8.310 nan 0.000 0.477 108 D N 1.449 121.855 120.400 0.010 0.000 2.638 108 D HA 0.285 4.924 4.640 -0.001 0.000 0.245 108 D C 0.766 177.072 176.300 0.011 0.000 1.176 108 D CA -0.205 53.805 54.000 0.016 0.000 0.996 108 D CB 0.143 40.961 40.800 0.029 0.000 1.012 108 D HN 0.189 nan 8.370 nan 0.000 0.515 109 K N 0.065 120.467 120.400 0.004 0.000 2.280 109 K HA -0.040 4.280 4.320 -0.001 0.000 0.202 109 K C 1.145 177.748 176.600 0.006 0.000 1.047 109 K CA 0.470 56.758 56.287 0.002 0.000 0.942 109 K CB 0.310 32.808 32.500 -0.003 0.000 0.739 109 K HN 0.129 nan 8.250 nan 0.000 0.457 110 S N 1.142 116.847 115.700 0.009 0.000 2.607 110 S HA 0.028 4.497 4.470 -0.001 0.000 0.224 110 S C 1.367 175.976 174.600 0.014 0.000 0.969 110 S CA 0.055 58.261 58.200 0.010 0.000 0.927 110 S CB -0.019 63.187 63.200 0.009 0.000 0.772 110 S HN 0.340 nan 8.310 nan 0.000 0.533 111 I N 0.720 121.301 120.570 0.017 0.000 3.176 111 I HA -0.016 4.154 4.170 -0.001 0.000 0.275 111 I C 0.610 176.739 176.117 0.021 0.000 1.298 111 I CA 0.862 62.175 61.300 0.022 0.000 1.445 111 I CB 0.106 38.122 38.000 0.027 0.000 1.075 111 I HN 0.170 nan 8.210 nan 0.000 0.482 112 I N 0.562 121.143 120.570 0.018 0.000 3.858 112 I HA 0.049 4.218 4.170 -0.001 0.000 0.325 112 I C 1.395 177.523 176.117 0.017 0.000 1.403 112 I CA 0.526 61.837 61.300 0.019 0.000 1.169 112 I CB -1.024 36.987 38.000 0.018 0.000 1.077 112 I HN 0.167 nan 8.210 nan 0.000 0.403 113 N N -0.191 118.518 118.700 0.016 0.000 2.336 113 N HA 0.039 4.778 4.740 -0.001 0.000 0.177 113 N C 1.517 177.035 175.510 0.014 0.000 1.018 113 N CA 0.667 53.725 53.050 0.013 0.000 0.878 113 N CB 0.171 38.665 38.487 0.012 0.000 0.997 113 N HN 0.338 nan 8.380 nan 0.000 0.433 114 G N 1.189 109.998 108.800 0.015 0.000 3.805 114 G HA2 0.358 4.318 3.960 -0.001 0.000 0.290 114 G HA3 0.358 4.318 3.960 -0.001 0.000 0.290 114 G C -0.062 174.847 174.900 0.015 0.000 1.077 114 G CA -0.187 44.921 45.100 0.014 0.000 0.852 114 G HN 0.219 nan 8.290 nan 0.000 0.531 115 I N -3.860 116.720 120.570 0.017 0.000 2.894 115 I HA 0.553 4.723 4.170 -0.001 0.000 0.302 115 I C -1.585 174.544 176.117 0.019 0.000 1.188 115 I CA -1.518 59.792 61.300 0.018 0.000 1.014 115 I CB 2.333 40.345 38.000 0.020 0.000 1.242 115 I HN -0.180 nan 8.210 nan 0.000 0.430 116 N N 4.530 123.242 118.700 0.020 0.000 2.415 116 N HA 0.224 4.963 4.740 -0.001 0.000 0.246 116 N C 0.675 176.200 175.510 0.025 0.000 1.078 116 N CA -0.450 52.612 53.050 0.021 0.000 0.942 116 N CB 1.049 39.547 38.487 0.019 0.000 1.140 116 N HN 0.911 nan 8.380 nan 0.000 0.501 117 I N 1.071 121.656 120.570 0.026 0.000 2.700 117 I HA -0.103 4.067 4.170 -0.001 0.000 0.261 117 I C -0.394 175.743 176.117 0.032 0.000 1.219 117 I CA 1.427 62.746 61.300 0.032 0.000 1.463 117 I CB 0.255 38.274 38.000 0.032 0.000 1.092 117 I HN 0.267 nan 8.210 nan 0.000 0.452 118 D N 0.755 121.171 120.400 0.027 0.000 2.398 118 D HA -0.015 4.624 4.640 -0.001 0.000 0.210 118 D C 1.655 177.968 176.300 0.021 0.000 1.094 118 D CA 0.167 54.181 54.000 0.024 0.000 0.839 118 D CB 0.383 41.196 40.800 0.022 0.000 0.963 118 D HN 0.464 nan 8.370 nan 0.000 0.506 119 E N 0.953 121.167 120.200 0.023 0.000 2.070 119 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 119 E C 0.690 177.305 176.600 0.024 0.000 1.004 119 E CA 1.321 57.735 56.400 0.023 0.000 0.805 119 E CB 0.257 29.973 29.700 0.026 0.000 0.744 119 E HN 0.047 nan 8.360 nan 0.000 0.451 120 D N 0.563 120.980 120.400 0.027 0.000 2.339 120 D HA -0.001 4.639 4.640 -0.001 0.000 0.217 120 D C -0.472 175.830 176.300 0.004 0.000 1.050 120 D CA 0.116 54.132 54.000 0.027 0.000 0.856 120 D CB -0.148 40.682 40.800 0.050 0.000 0.922 120 D HN 0.144 nan 8.370 nan 0.000 0.518 121 D N 1.837 122.237 120.400 0.001 0.000 2.525 121 D HA 0.033 4.672 4.640 -0.001 0.000 0.235 121 D C 0.391 176.684 176.300 -0.012 0.000 1.137 121 D CA 0.884 54.878 54.000 -0.011 0.000 0.868 121 D CB 0.861 41.661 40.800 0.000 0.000 1.180 121 D HN 0.096 nan 8.370 nan 0.000 0.465 122 E N 0.884 121.070 120.200 -0.024 0.000 2.266 122 E HA 0.264 4.613 4.350 -0.001 0.000 0.268 122 E C -0.684 175.903 176.600 -0.022 0.000 0.879 122 E CA -0.898 55.490 56.400 -0.020 0.000 0.762 122 E CB 1.958 31.644 29.700 -0.023 0.000 1.199 122 E HN 0.308 nan 8.360 nan 0.000 0.422 123 E N 3.007 123.199 120.200 -0.014 0.000 2.197 123 E HA 0.219 4.568 4.350 -0.001 0.000 0.281 123 E C -0.843 175.747 176.600 -0.015 0.000 0.995 123 E CA -0.523 55.869 56.400 -0.013 0.000 0.808 123 E CB 0.945 30.641 29.700 -0.006 0.000 1.093 123 E HN 0.510 nan 8.360 nan 0.000 0.394 124 I N 4.345 124.904 120.570 -0.018 0.000 2.581 124 I HA 0.046 4.216 4.170 -0.001 0.000 0.285 124 I C -0.439 175.671 176.117 -0.012 0.000 1.129 124 I CA -0.133 61.156 61.300 -0.019 0.000 1.397 124 I CB 0.138 38.124 38.000 -0.023 0.000 1.399 124 I HN 0.555 nan 8.210 nan 0.000 0.537 125 K N 8.637 129.030 120.400 -0.011 0.000 2.228 125 K HA 0.358 4.677 4.320 -0.001 0.000 0.284 125 K C -0.580 176.016 176.600 -0.007 0.000 1.088 125 K CA 0.110 56.392 56.287 -0.008 0.000 0.941 125 K CB 0.276 32.772 32.500 -0.007 0.000 1.158 125 K HN 0.463 nan 8.250 nan 0.000 0.438 126 I N 2.989 123.555 120.570 -0.006 0.000 2.611 126 I HA 0.082 4.251 4.170 -0.001 0.000 0.287 126 I C -0.557 175.558 176.117 -0.003 0.000 1.184 126 I CA -0.423 60.874 61.300 -0.005 0.000 1.054 126 I CB 1.712 39.708 38.000 -0.006 0.000 1.257 126 I HN 0.634 nan 8.210 nan 0.000 0.435 127 Q N 3.940 123.738 119.800 -0.002 0.000 2.407 127 Q HA 0.359 4.698 4.340 -0.001 0.000 0.214 127 Q C 0.123 176.122 176.000 -0.001 0.000 1.043 127 Q CA -0.252 55.550 55.803 -0.001 0.000 0.983 127 Q CB 2.150 30.887 28.738 -0.001 0.000 1.211 127 Q HN 0.569 nan 8.270 nan 0.000 0.564 128 V N -0.488 119.425 119.914 -0.001 0.000 3.359 128 V HA -0.049 4.070 4.120 -0.001 0.000 0.270 128 V C -0.193 175.901 176.094 -0.000 0.000 1.583 128 V CA 0.530 62.829 62.300 -0.001 0.000 1.019 128 V CB 0.296 32.118 31.823 -0.001 0.000 0.831 128 V HN 0.868 nan 8.190 nan 0.000 0.426 129 D N 0.499 120.899 120.400 0.000 0.000 3.507 129 D HA -0.249 4.391 4.640 -0.001 0.000 0.208 129 D C 0.740 177.041 176.300 0.001 0.000 1.223 129 D CA 2.170 56.171 54.000 0.001 0.000 2.248 129 D CB -0.691 40.110 40.800 0.000 0.000 1.247 129 D HN 0.565 nan 8.370 nan 0.000 0.475 130 D N 0.607 121.008 120.400 0.001 0.000 2.636 130 D HA 0.158 4.797 4.640 -0.001 0.000 0.270 130 D C -0.357 175.945 176.300 0.004 0.000 1.430 130 D CA -0.130 53.871 54.000 0.002 0.000 0.796 130 D CB 0.562 41.363 40.800 0.002 0.000 1.117 130 D HN -0.026 nan 8.370 nan 0.000 0.480 131 K N 0.975 121.377 120.400 0.003 0.000 2.295 131 K HA 0.267 4.587 4.320 -0.001 0.000 0.270 131 K C -0.383 176.221 176.600 0.007 0.000 1.011 131 K CA 0.123 56.412 56.287 0.003 0.000 0.953 131 K CB 0.771 33.271 32.500 -0.001 0.000 0.956 131 K HN 0.244 nan 8.250 nan 0.000 0.477 132 D N 0.079 120.486 120.400 0.010 0.000 3.009 132 D HA -0.045 4.595 4.640 -0.001 0.000 0.318 132 D C 0.584 176.898 176.300 0.025 0.000 1.273 132 D CA -0.528 53.483 54.000 0.018 0.000 1.001 132 D CB -0.071 40.743 40.800 0.023 0.000 1.411 132 D HN 0.447 nan 8.370 nan 0.000 0.577 133 E N -0.114 120.112 120.200 0.044 0.000 2.401 133 E HA -0.147 4.203 4.350 -0.001 0.000 0.199 133 E C 0.123 176.796 176.600 0.123 0.000 1.023 133 E CA 0.866 57.309 56.400 0.071 0.000 0.859 133 E CB -0.445 29.307 29.700 0.087 0.000 0.780 133 E HN 0.372 nan 8.360 nan 0.000 0.523 134 N N 0.396 119.166 118.700 0.117 0.000 2.254 134 N HA 0.097 4.836 4.740 -0.001 0.000 0.190 134 N C 1.261 176.841 175.510 0.117 0.000 1.107 134 N CA 0.213 53.384 53.050 0.202 0.000 0.869 134 N CB 0.564 39.138 38.487 0.145 0.000 0.983 134 N HN 0.055 nan 8.380 nan 0.000 0.487 135 S N 1.789 117.504 115.700 0.025 0.000 2.356 135 S HA -0.055 4.414 4.470 -0.001 0.000 0.223 135 S C 1.933 176.493 174.600 -0.066 0.000 1.032 135 S CA 0.474 58.667 58.200 -0.011 0.000 1.005 135 S CB -0.083 63.107 63.200 -0.016 0.000 0.867 135 S HN 0.350 nan 8.310 nan 0.000 0.449 136 I N 0.479 120.946 120.570 -0.173 0.000 2.194 136 I HA -0.315 3.854 4.170 -0.001 0.000 0.246 136 I C 1.827 177.778 176.117 -0.276 0.000 1.093 136 I CA 1.771 62.908 61.300 -0.272 0.000 1.355 136 I CB -0.141 37.611 38.000 -0.414 0.000 1.046 136 I HN 0.299 nan 8.210 nan 0.000 0.413 137 Y N -0.146 120.151 120.300 -0.005 0.000 2.200 137 Y HA -0.209 4.340 4.550 -0.001 0.000 0.290 137 Y C 2.259 178.126 175.900 -0.054 0.000 1.137 137 Y CA 0.764 58.839 58.100 -0.042 0.000 1.163 137 Y CB -0.800 37.628 38.460 -0.053 0.000 0.988 137 Y HN 0.130 nan 8.280 nan 0.000 0.518 138 L N 0.050 121.325 121.223 0.085 0.000 2.046 138 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 138 L C 2.383 179.244 176.870 -0.015 0.000 1.077 138 L CA 1.545 56.400 54.840 0.025 0.000 0.747 138 L CB -1.419 40.653 42.059 0.021 0.000 0.896 138 L HN 0.423 nan 8.230 nan 0.000 0.432 139 I N -2.367 118.189 120.570 -0.024 0.000 2.353 139 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 139 I C 2.158 178.250 176.117 -0.041 0.000 1.119 139 I CA 1.455 62.737 61.300 -0.031 0.000 1.417 139 I CB -0.369 37.617 38.000 -0.023 0.000 1.078 139 I HN 0.104 nan 8.210 nan 0.000 0.421 140 L N 0.359 121.558 121.223 -0.041 0.000 2.093 140 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 140 L C 2.619 179.382 176.870 -0.179 0.000 1.085 140 L CA 1.249 56.057 54.840 -0.053 0.000 0.755 140 L CB -0.543 41.516 42.059 0.000 0.000 0.904 140 L HN 0.295 nan 8.230 nan 0.000 0.435 141 I N -0.070 120.416 120.570 -0.141 0.000 2.286 141 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 141 I C 2.787 178.782 176.117 -0.204 0.000 1.115 141 I CA 1.080 62.265 61.300 -0.193 0.000 1.392 141 I CB -0.428 37.508 38.000 -0.106 0.000 1.065 141 I HN 0.199 nan 8.210 nan 0.000 0.418 142 A N 0.708 123.447 122.820 -0.136 0.000 1.902 142 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 142 A C 2.394 179.889 177.584 -0.148 0.000 1.181 142 A CA 1.790 53.755 52.037 -0.121 0.000 0.623 142 A CB -0.498 18.460 19.000 -0.071 0.000 0.818 142 A HN 0.332 nan 8.150 nan 0.000 0.443 143 K N -0.300 120.010 120.400 -0.151 0.000 2.009 143 K HA -0.140 4.179 4.320 -0.001 0.000 0.210 143 K C 2.196 178.614 176.600 -0.304 0.000 1.049 143 K CA 1.357 57.571 56.287 -0.121 0.000 0.929 143 K CB -0.364 32.132 32.500 -0.007 0.000 0.714 143 K HN 0.364 nan 8.250 nan 0.000 0.440 144 A N 1.226 123.604 122.820 -0.736 0.000 1.940 144 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 144 A C 2.030 179.345 177.584 -0.449 0.000 1.176 144 A CA 1.427 52.812 52.037 -1.085 0.000 0.631 144 A CB -0.603 17.631 19.000 -1.276 0.000 0.814 144 A HN 0.407 nan 8.150 nan 0.000 0.446 145 L N 0.359 121.380 121.223 -0.337 0.000 2.093 145 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 145 L C 1.790 178.481 176.870 -0.298 0.000 1.085 145 L CA 2.096 56.752 54.840 -0.307 0.000 0.755 145 L CB -0.880 41.037 42.059 -0.237 0.000 0.904 145 L HN 0.316 nan 8.230 nan 0.000 0.435 146 N N -0.397 118.189 118.700 -0.190 0.000 2.120 146 N HA -0.230 4.509 4.740 -0.001 0.000 0.188 146 N C 1.837 177.308 175.510 -0.065 0.000 1.024 146 N CA 1.339 54.319 53.050 -0.116 0.000 0.852 146 N CB -0.241 38.213 38.487 -0.054 0.000 1.003 146 N HN 0.453 nan 8.380 nan 0.000 0.424 147 Q N 0.918 120.713 119.800 -0.008 0.000 2.050 147 Q HA 0.018 4.358 4.340 -0.001 0.000 0.202 147 Q C 1.938 177.975 176.000 0.060 0.000 0.980 147 Q CA 1.586 57.458 55.803 0.115 0.000 0.840 147 Q CB -0.396 28.555 28.738 0.354 0.000 0.898 147 Q HN 0.194 nan 8.270 nan 0.000 0.424 148 S N 0.193 115.860 115.700 -0.056 0.000 2.359 148 S HA -0.175 4.294 4.470 -0.001 0.000 0.224 148 S C 1.788 176.282 174.600 -0.176 0.000 1.035 148 S CA 1.400 59.538 58.200 -0.104 0.000 1.018 148 S CB -0.281 62.723 63.200 -0.327 0.000 0.876 148 S HN 0.415 nan 8.310 nan 0.000 0.448 149 R N 0.443 120.711 120.500 -0.385 0.000 2.096 149 R HA -0.129 4.210 4.340 -0.001 0.000 0.240 149 R C 2.335 178.706 176.300 0.118 0.000 1.139 149 R CA 1.421 57.424 56.100 -0.162 0.000 0.952 149 R CB -0.761 29.440 30.300 -0.165 0.000 0.854 149 R HN 0.296 nan 8.270 nan 0.000 0.436 150 L N 1.648 122.915 121.223 0.072 0.000 2.017 150 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 150 L C 2.046 179.002 176.870 0.143 0.000 1.073 150 L CA 1.869 56.769 54.840 0.100 0.000 0.745 150 L CB -0.433 41.672 42.059 0.078 0.000 0.894 150 L HN 0.070 nan 8.230 nan 0.000 0.432 151 E N -0.839 119.465 120.200 0.174 0.000 2.110 151 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 151 E C 2.130 178.911 176.600 0.301 0.000 0.988 151 E CA 1.279 57.802 56.400 0.206 0.000 0.804 151 E CB -0.539 29.295 29.700 0.223 0.000 0.745 151 E HN 0.525 nan 8.360 nan 0.000 0.458 152 F N 2.309 122.380 119.950 0.202 0.000 2.102 152 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 152 F C 2.395 178.306 175.800 0.185 0.000 1.105 152 F CA 1.607 59.768 58.000 0.267 0.000 1.239 152 F CB -0.189 39.074 39.000 0.438 0.000 0.991 152 F HN -0.123 nan 8.300 nan 0.000 0.474 153 K N 0.357 120.817 120.400 0.101 0.000 2.063 153 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 153 K C 2.164 178.749 176.600 -0.026 0.000 1.048 153 K CA 1.899 58.156 56.287 -0.050 0.000 0.928 153 K CB -0.380 32.139 32.500 0.031 0.000 0.713 153 K HN 0.400 nan 8.250 nan 0.000 0.442 154 L N 0.348 121.595 121.223 0.040 0.000 2.046 154 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 154 L C 2.679 179.565 176.870 0.026 0.000 1.077 154 L CA 1.278 56.140 54.840 0.037 0.000 0.747 154 L CB -0.650 41.441 42.059 0.054 0.000 0.896 154 L HN 0.322 nan 8.230 nan 0.000 0.432 155 A N 0.244 123.090 122.820 0.042 0.000 1.902 155 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 155 A C 2.370 179.953 177.584 -0.002 0.000 1.181 155 A CA 1.495 53.550 52.037 0.030 0.000 0.623 155 A CB -0.481 18.578 19.000 0.097 0.000 0.818 155 A HN 0.328 nan 8.150 nan 0.000 0.443 156 R N -0.601 119.849 120.500 -0.085 0.000 2.120 156 R HA -0.045 4.295 4.340 -0.001 0.000 0.234 156 R C 1.928 178.217 176.300 -0.018 0.000 1.123 156 R CA 1.476 57.514 56.100 -0.103 0.000 0.975 156 R CB -0.480 29.653 30.300 -0.278 0.000 0.866 156 R HN 0.584 nan 8.270 nan 0.000 0.446 157 I N 0.442 121.007 120.570 -0.009 0.000 2.163 157 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 157 I C 2.573 178.728 176.117 0.063 0.000 1.081 157 I CA 1.398 62.713 61.300 0.025 0.000 1.353 157 I CB -0.237 37.776 38.000 0.022 0.000 1.054 157 I HN 0.237 nan 8.210 nan 0.000 0.407 158 E N 1.115 121.356 120.200 0.067 0.000 2.072 158 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 158 E C 2.341 179.036 176.600 0.158 0.000 0.985 158 E CA 1.061 57.525 56.400 0.106 0.000 0.801 158 E CB 0.018 29.766 29.700 0.080 0.000 0.750 158 E HN 0.401 nan 8.360 nan 0.000 0.452 159 L N 0.239 121.546 121.223 0.141 0.000 2.056 159 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 159 L C 2.632 179.710 176.870 0.346 0.000 1.078 159 L CA 1.071 56.063 54.840 0.253 0.000 0.749 159 L CB -0.266 41.935 42.059 0.238 0.000 0.901 159 L HN 0.086 nan 8.230 nan 0.000 0.433 160 S N -0.352 115.478 115.700 0.218 0.000 2.383 160 S HA -0.241 4.229 4.470 -0.001 0.000 0.229 160 S C 1.943 176.638 174.600 0.158 0.000 1.030 160 S CA 1.605 59.914 58.200 0.181 0.000 1.002 160 S CB -0.180 63.076 63.200 0.094 0.000 0.829 160 S HN 0.353 nan 8.310 nan 0.000 0.467 161 K N 0.160 120.646 120.400 0.143 0.000 2.062 161 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 161 K C 2.084 178.749 176.600 0.109 0.000 1.051 161 K CA 1.119 57.471 56.287 0.110 0.000 0.941 161 K CB -0.377 32.185 32.500 0.104 0.000 0.719 161 K HN 0.363 nan 8.250 nan 0.000 0.440 162 Y N 0.435 120.755 120.300 0.035 0.000 2.097 162 Y HA -0.258 4.291 4.550 -0.002 0.000 0.282 162 Y C 1.369 177.172 175.900 -0.162 0.000 1.152 162 Y CA 1.816 59.877 58.100 -0.065 0.000 1.136 162 Y CB -0.375 38.050 38.460 -0.058 0.000 0.975 162 Y HN 0.107 nan 8.280 nan 0.000 0.498 163 Y N 0.712 120.993 120.300 -0.031 0.000 2.578 163 Y HA 0.025 4.575 4.550 -0.000 0.000 0.297 163 Y C 1.253 177.092 175.900 -0.101 0.000 1.176 163 Y CA 0.718 58.740 58.100 -0.130 0.000 1.315 163 Y CB -0.840 37.639 38.460 0.032 0.000 1.031 163 Y HN 0.285 nan 8.280 nan 0.000 0.524 164 N N 0.795 119.519 118.700 0.039 0.000 2.708 164 N HA -0.236 4.503 4.740 -0.001 0.000 0.251 164 N C -0.823 174.723 175.510 0.061 0.000 1.017 164 N CA 1.405 54.475 53.050 0.034 0.000 0.742 164 N CB -0.955 37.525 38.487 -0.011 0.000 0.943 164 N HN 0.295 nan 8.380 nan 0.000 0.539 165 T N -0.442 114.171 114.554 0.098 0.000 3.159 165 T HA 0.260 4.610 4.350 -0.001 0.000 0.343 165 T C -1.108 173.632 174.700 0.067 0.000 1.364 165 T CA -0.744 61.396 62.100 0.067 0.000 1.102 165 T CB 0.694 69.592 68.868 0.050 0.000 1.263 165 T HN 0.304 nan 8.240 nan 0.000 0.477 166 N N 3.989 122.711 118.700 0.036 0.000 2.414 166 N HA 0.247 4.987 4.740 -0.001 0.000 0.268 166 N C -0.497 175.019 175.510 0.010 0.000 1.286 166 N CA 0.602 53.666 53.050 0.023 0.000 0.896 166 N CB -0.265 38.229 38.487 0.011 0.000 1.093 166 N HN 0.525 nan 8.380 nan 0.000 0.480 167 L N 0.000 121.230 121.223 0.011 0.000 2.949 167 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 167 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 167 L CB 0.000 42.060 42.059 0.002 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502