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 1c03_1_B DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD DDDSDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MEHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKIXXXXK DENSIYLILI AKALNQSRLE DATA SEQUENCE FKLARIELSK YYNTNLH 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 0.000 174.579 174.600 -0.035 0.000 1.055 2 S CA 0.000 58.283 58.200 0.139 0.000 1.107 2 S CB 0.000 63.466 63.200 0.443 0.000 0.593 3 T N 0.309 114.919 114.554 0.093 0.000 3.584 3 T HA 0.247 4.598 4.350 0.001 0.000 0.252 3 T C 0.636 175.141 174.700 -0.326 0.000 1.103 3 T CA -0.009 62.077 62.100 -0.024 0.000 0.977 3 T CB -1.082 67.858 68.868 0.120 0.000 1.044 3 T HN 0.501 nan 8.240 nan 0.000 0.589 4 I N 2.499 122.486 120.570 -0.972 0.000 2.989 4 I HA 0.050 4.220 4.170 0.001 0.000 0.311 4 I C -2.007 173.734 176.117 -0.626 0.000 1.221 4 I CA -1.589 58.804 61.300 -1.512 0.000 1.449 4 I CB 0.712 37.803 38.000 -1.516 0.000 1.325 4 I HN 0.125 nan 8.210 nan 0.000 0.557 5 P HA 0.034 nan 4.420 nan 0.000 0.269 5 P C 0.075 177.271 177.300 -0.173 0.000 1.209 5 P CA -0.155 62.822 63.100 -0.205 0.000 0.776 5 P CB 0.732 32.360 31.700 -0.119 0.000 0.876 6 S N 0.203 115.838 115.700 -0.108 0.000 2.496 6 S HA 0.020 4.490 4.470 0.001 0.000 0.224 6 S C 0.509 175.083 174.600 -0.043 0.000 0.996 6 S CA 0.288 58.441 58.200 -0.079 0.000 0.927 6 S CB -0.278 62.890 63.200 -0.052 0.000 0.774 6 S HN 0.391 nan 8.310 nan 0.000 0.524 7 E N 0.829 121.009 120.200 -0.033 0.000 2.216 7 E HA 0.379 4.730 4.350 0.001 0.000 0.279 7 E C 0.653 177.237 176.600 -0.026 0.000 0.997 7 E CA -0.387 56.012 56.400 -0.002 0.000 0.817 7 E CB 1.542 31.253 29.700 0.020 0.000 1.096 7 E HN 0.253 nan 8.360 nan 0.000 0.393 8 I N 1.589 122.154 120.570 -0.009 0.000 2.315 8 I HA -0.099 4.072 4.170 0.001 0.000 0.248 8 I C 0.956 177.013 176.117 -0.100 0.000 1.117 8 I CA 1.180 62.462 61.300 -0.029 0.000 1.404 8 I CB 0.100 38.104 38.000 0.006 0.000 1.071 8 I HN 0.318 nan 8.210 nan 0.000 0.419 9 I N 0.364 120.834 120.570 -0.166 0.000 2.509 9 I HA 0.152 4.322 4.170 0.001 0.000 0.293 9 I C -0.141 175.744 176.117 -0.387 0.000 1.020 9 I CA -0.450 60.612 61.300 -0.397 0.000 1.088 9 I CB 1.829 39.361 38.000 -0.780 0.000 1.267 9 I HN 0.007 nan 8.210 nan 0.000 0.430 10 N N 4.428 122.923 118.700 -0.341 0.000 2.469 10 N HA 0.138 4.879 4.740 0.001 0.000 0.239 10 N C 0.273 175.640 175.510 -0.238 0.000 1.053 10 N CA -0.375 52.555 53.050 -0.199 0.000 0.937 10 N CB 0.560 38.968 38.487 -0.132 0.000 1.163 10 N HN 0.576 nan 8.380 nan 0.000 0.509 11 W N 1.330 122.596 121.300 -0.055 0.000 2.519 11 W HA -0.096 4.565 4.660 0.002 0.000 0.266 11 W C 2.650 179.138 176.519 -0.053 0.000 1.253 11 W CA 0.556 57.858 57.345 -0.071 0.000 1.274 11 W CB 0.240 29.649 29.460 -0.085 0.000 1.114 11 W HN 0.589 nan 8.180 nan 0.000 0.596 12 T N -2.066 112.572 114.554 0.139 0.000 2.995 12 T HA -0.134 4.217 4.350 0.001 0.000 0.269 12 T C 1.596 176.323 174.700 0.046 0.000 1.091 12 T CA 1.126 63.279 62.100 0.088 0.000 1.128 12 T CB -0.244 68.657 68.868 0.055 0.000 0.891 12 T HN 0.136 nan 8.240 nan 0.000 0.492 13 I N -0.253 120.317 120.570 -0.001 0.000 2.339 13 I HA 0.093 4.264 4.170 0.001 0.000 0.245 13 I C 2.311 178.411 176.117 -0.029 0.000 1.096 13 I CA 0.549 61.831 61.300 -0.029 0.000 1.408 13 I CB -0.196 37.758 38.000 -0.076 0.000 1.092 13 I HN 0.249 nan 8.210 nan 0.000 0.423 14 L N 1.098 122.275 121.223 -0.076 0.000 2.093 14 L HA -0.153 4.188 4.340 0.001 0.000 0.208 14 L C 1.851 178.779 176.870 0.097 0.000 1.085 14 L CA 1.905 56.693 54.840 -0.087 0.000 0.755 14 L CB -0.980 40.852 42.059 -0.379 0.000 0.904 14 L HN 0.195 nan 8.230 nan 0.000 0.435 15 N N -0.822 118.000 118.700 0.203 0.000 2.149 15 N HA -0.236 4.505 4.740 0.001 0.000 0.188 15 N C 1.531 177.114 175.510 0.122 0.000 1.019 15 N CA 1.151 54.320 53.050 0.199 0.000 0.857 15 N CB 0.027 38.617 38.487 0.173 0.000 0.997 15 N HN 0.361 nan 8.380 nan 0.000 0.426 16 E N 0.267 120.521 120.200 0.091 0.000 2.274 16 E HA -0.009 4.342 4.350 0.001 0.000 0.194 16 E C 1.572 178.235 176.600 0.104 0.000 0.996 16 E CA 0.501 56.947 56.400 0.078 0.000 0.840 16 E CB 0.208 29.940 29.700 0.053 0.000 0.772 16 E HN 0.317 nan 8.360 nan 0.000 0.491 17 I N 0.091 120.726 120.570 0.108 0.000 2.480 17 I HA -0.111 4.060 4.170 0.001 0.000 0.251 17 I C 1.988 178.241 176.117 0.226 0.000 1.124 17 I CA 0.859 62.254 61.300 0.159 0.000 1.444 17 I CB -0.497 37.526 38.000 0.039 0.000 1.098 17 I HN 0.178 nan 8.210 nan 0.000 0.428 18 I N 0.420 121.096 120.570 0.176 0.000 2.439 18 I HA -0.205 3.966 4.170 0.001 0.000 0.251 18 I C 2.502 178.719 176.117 0.165 0.000 1.139 18 I CA 0.727 62.142 61.300 0.191 0.000 1.438 18 I CB -0.187 37.922 38.000 0.181 0.000 1.085 18 I HN 0.094 nan 8.210 nan 0.000 0.427 19 S N 0.638 116.415 115.700 0.130 0.000 2.402 19 S HA -0.189 4.282 4.470 0.001 0.000 0.233 19 S C 1.737 176.388 174.600 0.086 0.000 1.030 19 S CA 1.508 59.761 58.200 0.089 0.000 1.003 19 S CB -0.232 63.009 63.200 0.068 0.000 0.813 19 S HN 0.401 nan 8.310 nan 0.000 0.477 20 M N 0.676 120.353 119.600 0.128 0.000 2.568 20 M HA 0.090 4.570 4.480 0.001 0.000 0.226 20 M C 0.521 176.867 176.300 0.077 0.000 1.148 20 M CA 0.188 55.518 55.300 0.050 0.000 1.007 20 M CB 0.112 32.691 32.600 -0.036 0.000 1.651 20 M HN -0.041 nan 8.290 nan 0.000 0.488 21 D N 0.772 121.275 120.400 0.171 0.000 2.317 21 D HA -0.097 4.543 4.640 0.001 0.000 0.211 21 D C 1.329 177.683 176.300 0.089 0.000 0.966 21 D CA 0.812 54.922 54.000 0.183 0.000 0.876 21 D CB 0.046 40.959 40.800 0.188 0.000 0.927 21 D HN 0.267 nan 8.370 nan 0.000 0.519 22 D N 0.560 120.991 120.400 0.052 0.000 2.133 22 D HA -0.150 4.490 4.640 0.001 0.000 0.195 22 D C 0.896 177.202 176.300 0.011 0.000 0.997 22 D CA 1.172 55.188 54.000 0.026 0.000 0.840 22 D CB -0.153 40.656 40.800 0.014 0.000 0.947 22 D HN 0.281 nan 8.370 nan 0.000 0.452 23 D N -0.860 119.533 120.400 -0.012 0.000 2.369 23 D HA 0.063 4.704 4.640 0.001 0.000 0.211 23 D C -0.452 175.831 176.300 -0.028 0.000 1.077 23 D CA 0.067 54.051 54.000 -0.027 0.000 0.842 23 D CB 0.687 41.455 40.800 -0.053 0.000 0.947 23 D HN -0.076 nan 8.370 nan 0.000 0.509 24 D N -0.596 119.800 120.400 -0.005 0.000 2.319 24 D HA 0.081 4.722 4.640 0.001 0.000 0.237 24 D C 0.565 176.939 176.300 0.122 0.000 1.353 24 D CA -0.094 53.924 54.000 0.029 0.000 0.992 24 D CB 1.269 42.031 40.800 -0.064 0.000 1.368 24 D HN -0.223 nan 8.370 nan 0.000 0.564 25 S N 2.108 117.870 115.700 0.102 0.000 2.356 25 S HA -0.158 4.313 4.470 0.001 0.000 0.223 25 S C 0.787 175.479 174.600 0.153 0.000 1.032 25 S CA 1.258 59.524 58.200 0.111 0.000 1.005 25 S CB 0.112 63.359 63.200 0.079 0.000 0.867 25 S HN 0.420 nan 8.310 nan 0.000 0.449 26 D N -0.126 120.370 120.400 0.160 0.000 2.587 26 D HA 0.241 4.882 4.640 0.001 0.000 0.233 26 D C 0.535 176.956 176.300 0.202 0.000 1.213 26 D CA -0.174 53.924 54.000 0.163 0.000 0.827 26 D CB 0.151 41.022 40.800 0.119 0.000 1.006 26 D HN 0.327 nan 8.370 nan 0.000 0.490 27 F N 1.298 121.297 119.950 0.081 0.000 2.059 27 F HA -0.123 4.405 4.527 0.001 0.000 0.289 27 F C 2.459 178.302 175.800 0.072 0.000 1.128 27 F CA 1.490 59.529 58.000 0.065 0.000 1.181 27 F CB -0.744 38.290 39.000 0.056 0.000 1.012 27 F HN 0.055 nan 8.300 nan 0.000 0.473 28 S N 0.420 116.030 115.700 -0.150 0.000 2.368 28 S HA -0.257 4.214 4.470 0.001 0.000 0.225 28 S C 2.229 176.725 174.600 -0.174 0.000 1.030 28 S CA 1.422 59.469 58.200 -0.254 0.000 0.999 28 S CB -0.945 62.307 63.200 0.087 0.000 0.844 28 S HN 0.510 nan 8.310 nan 0.000 0.459 29 K N 1.470 121.878 120.400 0.014 0.000 2.209 29 K HA -0.043 4.278 4.320 0.001 0.000 0.204 29 K C 2.115 178.641 176.600 -0.124 0.000 1.048 29 K CA 1.243 57.456 56.287 -0.123 0.000 0.940 29 K CB -0.841 31.743 32.500 0.141 0.000 0.729 29 K HN 0.538 nan 8.250 nan 0.000 0.451 30 G N 1.204 109.953 108.800 -0.086 0.000 2.408 30 G HA2 -0.137 3.824 3.960 0.001 0.000 0.215 30 G HA3 -0.137 3.824 3.960 0.001 0.000 0.215 30 G C 1.580 176.417 174.900 -0.104 0.000 1.156 30 G CA 0.094 45.158 45.100 -0.060 0.000 0.793 30 G HN 0.157 nan 8.290 nan 0.000 0.535 31 L N 0.214 121.306 121.223 -0.217 0.000 1.994 31 L HA -0.062 4.279 4.340 0.001 0.000 0.208 31 L C 2.871 179.682 176.870 -0.098 0.000 1.071 31 L CA 0.943 55.666 54.840 -0.195 0.000 0.745 31 L CB -0.464 41.389 42.059 -0.344 0.000 0.892 31 L HN 0.181 nan 8.230 nan 0.000 0.431 32 I N -0.032 120.446 120.570 -0.154 0.000 2.151 32 I HA -0.364 3.807 4.170 0.001 0.000 0.243 32 I C 2.415 178.535 176.117 0.004 0.000 1.080 32 I CA 1.732 62.976 61.300 -0.093 0.000 1.339 32 I CB -0.222 37.601 38.000 -0.295 0.000 1.039 32 I HN 0.224 nan 8.210 nan 0.000 0.409 33 I N -0.129 120.412 120.570 -0.048 0.000 2.546 33 I HA -0.248 3.923 4.170 0.001 0.000 0.255 33 I C 2.602 178.722 176.117 0.005 0.000 1.163 33 I CA 0.905 62.195 61.300 -0.016 0.000 1.457 33 I CB -0.216 37.770 38.000 -0.023 0.000 1.092 33 I HN 0.338 nan 8.210 nan 0.000 0.434 34 Q N 0.591 120.398 119.800 0.012 0.000 2.083 34 Q HA -0.240 4.101 4.340 0.001 0.000 0.198 34 Q C 2.252 178.273 176.000 0.036 0.000 0.969 34 Q CA 1.688 57.504 55.803 0.022 0.000 0.838 34 Q CB -0.103 28.648 28.738 0.023 0.000 0.900 34 Q HN 0.447 nan 8.270 nan 0.000 0.436 35 F N 1.125 121.047 119.950 -0.047 0.000 2.134 35 F HA -0.176 4.351 4.527 0.001 0.000 0.299 35 F C 1.759 177.574 175.800 0.025 0.000 1.097 35 F CA 1.301 59.275 58.000 -0.044 0.000 1.264 35 F CB -0.279 38.680 39.000 -0.067 0.000 1.001 35 F HN 0.062 nan 8.300 nan 0.000 0.479 36 I N 0.251 120.719 120.570 -0.169 0.000 2.335 36 I HA -0.298 3.873 4.170 0.001 0.000 0.251 36 I C 2.016 178.090 176.117 -0.073 0.000 1.129 36 I CA 2.006 63.289 61.300 -0.030 0.000 1.402 36 I CB -0.542 37.501 38.000 0.072 0.000 1.069 36 I HN 0.221 nan 8.210 nan 0.000 0.424 37 D N 0.029 120.366 120.400 -0.104 0.000 2.162 37 D HA -0.155 4.486 4.640 0.001 0.000 0.205 37 D C 2.243 178.443 176.300 -0.168 0.000 0.964 37 D CA 0.918 54.863 54.000 -0.092 0.000 0.847 37 D CB 0.166 40.940 40.800 -0.044 0.000 0.988 37 D HN 0.229 nan 8.370 nan 0.000 0.480 38 Q N -0.045 119.642 119.800 -0.189 0.000 2.061 38 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 38 Q C 2.240 178.033 176.000 -0.345 0.000 0.984 38 Q CA 1.529 57.245 55.803 -0.145 0.000 0.846 38 Q CB -0.206 28.556 28.738 0.039 0.000 0.902 38 Q HN 0.347 nan 8.270 nan 0.000 0.421 39 A N 0.791 123.170 122.820 -0.735 0.000 1.883 39 A HA -0.302 4.019 4.320 0.001 0.000 0.217 39 A C 1.951 178.860 177.584 -1.125 0.000 1.186 39 A CA 1.826 53.138 52.037 -1.208 0.000 0.624 39 A CB -0.665 17.200 19.000 -1.892 0.000 0.822 39 A HN 0.373 nan 8.150 nan 0.000 0.444 40 Q N -1.190 118.219 119.800 -0.653 0.000 2.181 40 Q HA -0.126 4.214 4.340 0.001 0.000 0.205 40 Q C 2.102 177.990 176.000 -0.187 0.000 0.980 40 Q CA 1.974 57.619 55.803 -0.263 0.000 0.862 40 Q CB -0.224 28.492 28.738 -0.037 0.000 0.905 40 Q HN 0.720 nan 8.270 nan 0.000 0.429 41 T N -0.656 113.765 114.554 -0.222 0.000 2.896 41 T HA -0.115 4.235 4.350 0.001 0.000 0.263 41 T C 2.013 176.621 174.700 -0.153 0.000 1.050 41 T CA 1.553 63.565 62.100 -0.147 0.000 1.140 41 T CB -0.300 68.486 68.868 -0.137 0.000 0.877 41 T HN 0.559 nan 8.240 nan 0.000 0.457 42 T N 0.566 114.980 114.554 -0.233 0.000 2.896 42 T HA -0.022 4.328 4.350 0.001 0.000 0.263 42 T C 1.706 176.365 174.700 -0.069 0.000 1.050 42 T CA 0.496 62.493 62.100 -0.171 0.000 1.140 42 T CB -0.651 68.133 68.868 -0.139 0.000 0.877 42 T HN 0.130 nan 8.240 nan 0.000 0.457 43 F N 2.784 122.661 119.950 -0.123 0.000 2.115 43 F HA 0.050 4.578 4.527 0.001 0.000 0.300 43 F C 3.011 178.765 175.800 -0.077 0.000 1.092 43 F CA 0.439 58.373 58.000 -0.110 0.000 1.245 43 F CB -1.481 37.431 39.000 -0.146 0.000 0.995 43 F HN 0.366 nan 8.300 nan 0.000 0.481 44 A N -0.751 122.134 122.820 0.109 0.000 1.969 44 A HA -0.178 4.142 4.320 0.001 0.000 0.218 44 A C 2.161 179.755 177.584 0.017 0.000 1.169 44 A CA 1.278 53.343 52.037 0.048 0.000 0.635 44 A CB -0.648 18.363 19.000 0.018 0.000 0.810 44 A HN 0.468 nan 8.150 nan 0.000 0.445 45 Q N -1.017 118.780 119.800 -0.005 0.000 2.123 45 Q HA -0.040 4.301 4.340 0.001 0.000 0.199 45 Q C 2.124 178.121 176.000 -0.004 0.000 0.966 45 Q CA 1.368 57.157 55.803 -0.023 0.000 0.845 45 Q CB -0.223 28.479 28.738 -0.060 0.000 0.907 45 Q HN 0.711 nan 8.270 nan 0.000 0.439 46 M N 0.071 119.685 119.600 0.023 0.000 2.175 46 M HA -0.196 4.285 4.480 0.001 0.000 0.264 46 M C 2.184 178.493 176.300 0.016 0.000 1.063 46 M CA 1.269 56.587 55.300 0.029 0.000 1.119 46 M CB -0.094 32.549 32.600 0.072 0.000 1.377 46 M HN 0.074 nan 8.290 nan 0.000 0.415 47 Q N 0.609 120.422 119.800 0.022 0.000 2.230 47 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 47 Q C 1.839 177.839 176.000 0.000 0.000 0.963 47 Q CA 1.576 57.383 55.803 0.006 0.000 0.866 47 Q CB -0.142 28.602 28.738 0.010 0.000 0.931 47 Q HN 0.307 nan 8.270 nan 0.000 0.452 48 R N -0.884 119.616 120.500 0.000 0.000 2.148 48 R HA -0.104 4.237 4.340 0.001 0.000 0.227 48 R C 1.933 178.229 176.300 -0.007 0.000 1.103 48 R CA 1.295 57.391 56.100 -0.005 0.000 0.983 48 R CB 0.141 30.435 30.300 -0.010 0.000 0.874 48 R HN 0.250 nan 8.270 nan 0.000 0.451 49 Q N -0.362 119.433 119.800 -0.007 0.000 2.123 49 Q HA -0.026 4.314 4.340 0.001 0.000 0.196 49 Q C 1.649 177.646 176.000 -0.006 0.000 0.958 49 Q CA 0.847 56.645 55.803 -0.008 0.000 0.841 49 Q CB 0.044 28.777 28.738 -0.009 0.000 0.915 49 Q HN 0.144 nan 8.270 nan 0.000 0.455 50 L N 1.161 122.380 121.223 -0.007 0.000 2.081 50 L HA -0.214 4.127 4.340 0.001 0.000 0.212 50 L C 1.318 178.185 176.870 -0.005 0.000 1.080 50 L CA 1.906 56.741 54.840 -0.007 0.000 0.754 50 L CB -0.831 41.220 42.059 -0.014 0.000 0.893 50 L HN 0.291 nan 8.230 nan 0.000 0.433 51 D N -1.802 118.595 120.400 -0.005 0.000 2.354 51 D HA 0.090 4.730 4.640 0.001 0.000 0.209 51 D C 1.611 177.909 176.300 -0.003 0.000 1.015 51 D CA 0.972 54.970 54.000 -0.004 0.000 0.867 51 D CB 0.541 41.339 40.800 -0.004 0.000 0.933 51 D HN 0.372 nan 8.370 nan 0.000 0.520 52 G N 0.252 109.050 108.800 -0.004 0.000 2.543 52 G HA2 -0.021 3.940 3.960 0.001 0.000 0.202 52 G HA3 -0.021 3.940 3.960 0.001 0.000 0.202 52 G C 1.000 175.898 174.900 -0.004 0.000 1.897 52 G CA -0.049 45.049 45.100 -0.004 0.000 0.726 52 G HN 0.104 nan 8.290 nan 0.000 0.804 53 E N 0.411 120.608 120.200 -0.006 0.000 2.150 53 E HA -0.083 4.268 4.350 0.001 0.000 0.193 53 E C 0.199 176.797 176.600 -0.003 0.000 0.985 53 E CA 0.865 57.262 56.400 -0.006 0.000 0.814 53 E CB -0.164 29.531 29.700 -0.009 0.000 0.752 53 E HN 0.345 nan 8.360 nan 0.000 0.466 54 K N 0.923 121.321 120.400 -0.003 0.000 3.077 54 K HA -0.196 4.124 4.320 0.001 0.000 0.264 54 K C -0.596 176.004 176.600 0.000 0.000 1.008 54 K CA 0.554 56.842 56.287 0.002 0.000 0.740 54 K CB -1.684 30.820 32.500 0.007 0.000 1.273 54 K HN 0.141 nan 8.250 nan 0.000 0.477 55 N N 1.448 120.145 118.700 -0.006 0.000 2.420 55 N HA 0.149 4.890 4.740 0.001 0.000 0.249 55 N C 0.782 176.284 175.510 -0.014 0.000 1.033 55 N CA -0.252 52.792 53.050 -0.010 0.000 0.944 55 N CB 0.690 39.169 38.487 -0.013 0.000 1.113 55 N HN 0.207 nan 8.380 nan 0.000 0.502 56 L N 2.061 123.273 121.223 -0.018 0.000 2.362 56 L HA -0.096 4.245 4.340 0.001 0.000 0.219 56 L C 1.633 178.482 176.870 -0.035 0.000 1.134 56 L CA 0.888 55.712 54.840 -0.028 0.000 0.807 56 L CB -0.383 41.650 42.059 -0.044 0.000 0.927 56 L HN 0.503 nan 8.230 nan 0.000 0.447 57 T N -1.788 112.747 114.554 -0.032 0.000 2.851 57 T HA -0.092 4.259 4.350 0.001 0.000 0.262 57 T C 1.740 176.427 174.700 -0.021 0.000 1.043 57 T CA 0.565 62.645 62.100 -0.032 0.000 1.140 57 T CB -0.042 68.807 68.868 -0.031 0.000 0.872 57 T HN 0.153 nan 8.240 nan 0.000 0.446 58 E N 1.638 121.828 120.200 -0.018 0.000 2.033 58 E HA -0.085 4.266 4.350 0.001 0.000 0.199 58 E C 2.217 178.814 176.600 -0.005 0.000 1.011 58 E CA 1.083 57.475 56.400 -0.013 0.000 0.815 58 E CB -0.709 28.981 29.700 -0.017 0.000 0.755 58 E HN 0.465 nan 8.360 nan 0.000 0.451 59 L N 1.049 122.267 121.223 -0.008 0.000 2.265 59 L HA -0.185 4.155 4.340 0.001 0.000 0.215 59 L C 2.232 179.103 176.870 0.002 0.000 1.117 59 L CA 1.008 55.846 54.840 -0.004 0.000 0.782 59 L CB -0.367 41.684 42.059 -0.013 0.000 0.914 59 L HN 0.066 nan 8.230 nan 0.000 0.441 60 D N 0.188 120.585 120.400 -0.004 0.000 2.103 60 D HA -0.151 4.489 4.640 0.001 0.000 0.199 60 D C 1.885 178.215 176.300 0.051 0.000 0.978 60 D CA 1.084 55.084 54.000 0.001 0.000 0.829 60 D CB 0.045 40.830 40.800 -0.025 0.000 0.981 60 D HN 0.207 nan 8.370 nan 0.000 0.464 61 N N 0.379 119.108 118.700 0.049 0.000 2.142 61 N HA -0.094 4.647 4.740 0.001 0.000 0.186 61 N C 2.192 177.790 175.510 0.147 0.000 1.023 61 N CA 0.493 53.604 53.050 0.102 0.000 0.852 61 N CB -0.408 38.109 38.487 0.050 0.000 0.998 61 N HN 0.292 nan 8.380 nan 0.000 0.424 62 L N 0.438 121.711 121.223 0.083 0.000 2.046 62 L HA -0.083 4.258 4.340 0.001 0.000 0.208 62 L C 2.439 179.385 176.870 0.126 0.000 1.077 62 L CA 1.378 56.272 54.840 0.089 0.000 0.747 62 L CB -0.826 41.255 42.059 0.036 0.000 0.896 62 L HN 0.215 nan 8.230 nan 0.000 0.432 63 G N -1.520 107.334 108.800 0.090 0.000 2.443 63 G HA2 -0.314 3.646 3.960 0.001 0.000 0.219 63 G HA3 -0.314 3.646 3.960 0.001 0.000 0.219 63 G C 1.355 176.300 174.900 0.075 0.000 1.131 63 G CA 0.886 46.027 45.100 0.068 0.000 0.775 63 G HN 0.430 nan 8.290 nan 0.000 0.547 64 H N -0.323 118.772 119.070 0.041 0.000 2.363 64 H HA 0.015 4.572 4.556 0.001 0.000 0.301 64 H C 1.998 177.357 175.328 0.052 0.000 1.074 64 H CA 1.352 57.419 56.048 0.032 0.000 1.354 64 H CB -0.440 29.341 29.762 0.032 0.000 1.397 64 H HN 0.268 nan 8.280 nan 0.000 0.516 65 F N 0.179 119.989 119.950 -0.233 0.000 2.046 65 F HA -0.196 4.332 4.527 0.001 0.000 0.297 65 F C 2.155 177.846 175.800 -0.182 0.000 1.123 65 F CA 1.448 59.310 58.000 -0.230 0.000 1.199 65 F CB -0.575 38.362 39.000 -0.105 0.000 0.972 65 F HN 0.285 nan 8.300 nan 0.000 0.474 66 L N 1.227 122.339 121.223 -0.184 0.000 2.191 66 L HA -0.174 4.167 4.340 0.001 0.000 0.212 66 L C 2.337 179.091 176.870 -0.194 0.000 1.103 66 L CA 1.745 56.452 54.840 -0.222 0.000 0.769 66 L CB -1.120 40.918 42.059 -0.036 0.000 0.908 66 L HN 0.287 nan 8.230 nan 0.000 0.438 67 K N -1.248 119.044 120.400 -0.180 0.000 2.103 67 K HA -0.070 4.251 4.320 0.001 0.000 0.204 67 K C 1.935 178.408 176.600 -0.212 0.000 1.052 67 K CA 1.109 57.310 56.287 -0.143 0.000 0.945 67 K CB -0.289 32.158 32.500 -0.089 0.000 0.722 67 K HN 0.406 nan 8.250 nan 0.000 0.443 68 G N 0.255 108.859 108.800 -0.327 0.000 2.394 68 G HA2 -0.177 3.784 3.960 0.001 0.000 0.214 68 G HA3 -0.177 3.784 3.960 0.001 0.000 0.214 68 G C 1.449 176.161 174.900 -0.313 0.000 1.176 68 G CA 0.746 45.662 45.100 -0.308 0.000 0.786 68 G HN 0.304 nan 8.290 nan 0.000 0.533 69 S N 1.451 116.899 115.700 -0.420 0.000 2.359 69 S HA -0.219 4.252 4.470 0.001 0.000 0.222 69 S C 2.816 177.161 174.600 -0.424 0.000 1.038 69 S CA 2.136 60.117 58.200 -0.364 0.000 1.051 69 S CB -0.614 62.397 63.200 -0.315 0.000 0.944 69 S HN 0.645 nan 8.310 nan 0.000 0.433 70 S N 2.645 118.083 115.700 -0.436 0.000 2.368 70 S HA -0.012 4.458 4.470 0.001 0.000 0.225 70 S C 2.073 176.443 174.600 -0.383 0.000 1.030 70 S CA 0.955 58.806 58.200 -0.582 0.000 0.999 70 S CB -0.775 62.248 63.200 -0.294 0.000 0.844 70 S HN 0.553 nan 8.310 nan 0.000 0.459 71 A N 1.921 124.590 122.820 -0.252 0.000 2.019 71 A HA 0.321 4.642 4.320 0.001 0.000 0.219 71 A C 2.443 179.914 177.584 -0.188 0.000 1.164 71 A CA 1.570 53.500 52.037 -0.179 0.000 0.644 71 A CB -1.260 17.665 19.000 -0.124 0.000 0.805 71 A HN 0.819 nan 8.150 nan 0.000 0.449 72 A N -0.483 122.205 122.820 -0.220 0.000 1.968 72 A HA 0.112 4.433 4.320 0.001 0.000 0.217 72 A C 1.869 179.327 177.584 -0.211 0.000 1.169 72 A CA 1.203 53.129 52.037 -0.186 0.000 0.638 72 A CB -0.366 18.527 19.000 -0.178 0.000 0.812 72 A HN 0.457 nan 8.150 nan 0.000 0.446 73 L N -1.273 119.768 121.223 -0.304 0.000 2.592 73 L HA 0.235 4.575 4.340 0.001 0.000 0.227 73 L C 1.488 178.167 176.870 -0.318 0.000 1.127 73 L CA 0.472 55.120 54.840 -0.320 0.000 0.884 73 L CB -0.138 41.663 42.059 -0.429 0.000 1.065 73 L HN 0.560 nan 8.230 nan 0.000 0.457 74 G N 0.918 109.551 108.800 -0.278 0.000 2.137 74 G HA2 -0.269 3.692 3.960 0.001 0.000 0.237 74 G HA3 -0.269 3.692 3.960 0.001 0.000 0.237 74 G C 0.173 174.909 174.900 -0.274 0.000 1.002 74 G CA -0.296 44.646 45.100 -0.264 0.000 0.702 74 G HN 0.261 nan 8.290 nan 0.000 0.515 75 L N 1.162 122.220 121.223 -0.275 0.000 2.389 75 L HA 0.255 4.596 4.340 0.001 0.000 0.265 75 L C 1.933 178.733 176.870 -0.117 0.000 1.167 75 L CA 0.118 54.830 54.840 -0.215 0.000 1.045 75 L CB 0.421 42.316 42.059 -0.273 0.000 1.351 75 L HN 0.573 nan 8.230 nan 0.000 0.419 76 Q N 0.561 120.308 119.800 -0.087 0.000 2.389 76 Q HA -0.036 4.304 4.340 0.001 0.000 0.204 76 Q C 1.580 177.609 176.000 0.049 0.000 0.944 76 Q CA 0.498 56.286 55.803 -0.025 0.000 0.908 76 Q CB 0.155 28.869 28.738 -0.040 0.000 1.002 76 Q HN 0.526 nan 8.270 nan 0.000 0.493 77 R N 0.450 120.974 120.500 0.039 0.000 2.127 77 R HA 0.167 4.508 4.340 0.001 0.000 0.217 77 R C 2.153 178.572 176.300 0.198 0.000 1.074 77 R CA 0.794 56.946 56.100 0.086 0.000 0.991 77 R CB 0.021 30.338 30.300 0.028 0.000 0.895 77 R HN 0.289 nan 8.270 nan 0.000 0.450 78 I N 0.618 121.286 120.570 0.164 0.000 2.252 78 I HA -0.219 3.951 4.170 0.001 0.000 0.245 78 I C 2.530 178.758 176.117 0.185 0.000 1.102 78 I CA 1.158 62.585 61.300 0.212 0.000 1.385 78 I CB -0.389 37.750 38.000 0.232 0.000 1.064 78 I HN 0.160 nan 8.210 nan 0.000 0.414 79 A N 0.247 123.141 122.820 0.124 0.000 1.898 79 A HA -0.264 4.057 4.320 0.001 0.000 0.216 79 A C 2.122 179.796 177.584 0.151 0.000 1.181 79 A CA 1.336 53.423 52.037 0.083 0.000 0.620 79 A CB -1.181 17.835 19.000 0.026 0.000 0.819 79 A HN 0.646 nan 8.150 nan 0.000 0.442 80 W N 0.749 122.060 121.300 0.019 0.000 2.338 80 W HA -0.213 4.448 4.660 0.002 0.000 0.304 80 W C 1.904 178.465 176.519 0.069 0.000 1.212 80 W CA 2.501 59.869 57.345 0.037 0.000 1.264 80 W CB -0.177 29.305 29.460 0.038 0.000 1.142 80 W HN 0.118 nan 8.180 nan 0.000 0.512 81 V N -0.126 120.024 119.914 0.393 0.000 2.427 81 V HA -0.341 3.780 4.120 0.001 0.000 0.248 81 V C 2.270 178.356 176.094 -0.013 0.000 1.051 81 V CA 1.807 64.235 62.300 0.214 0.000 1.048 81 V CB -1.316 30.704 31.823 0.328 0.000 0.666 81 V HN 0.348 nan 8.190 nan 0.000 0.456 82 C N -0.194 119.127 119.300 0.035 0.000 2.425 82 C HA -0.154 4.307 4.460 0.001 0.000 0.277 82 C C 2.761 177.710 174.990 -0.068 0.000 1.280 82 C CA 1.255 60.271 59.018 -0.002 0.000 1.744 82 C CB -0.825 26.933 27.740 0.030 0.000 1.989 82 C HN 0.674 nan 8.230 nan 0.000 0.491 83 E N 0.537 120.673 120.200 -0.106 0.000 2.118 83 E HA -0.198 4.153 4.350 0.001 0.000 0.195 83 E C 2.329 178.786 176.600 -0.237 0.000 0.992 83 E CA 1.013 57.318 56.400 -0.158 0.000 0.804 83 E CB 0.044 29.630 29.700 -0.191 0.000 0.741 83 E HN 0.513 nan 8.360 nan 0.000 0.458 84 R N 0.172 120.466 120.500 -0.344 0.000 2.073 84 R HA -0.055 4.285 4.340 0.001 0.000 0.229 84 R C 2.445 178.609 176.300 -0.227 0.000 1.120 84 R CA 0.793 56.695 56.100 -0.330 0.000 0.967 84 R CB -0.655 29.434 30.300 -0.352 0.000 0.862 84 R HN 0.348 nan 8.270 nan 0.000 0.436 85 I N 1.520 121.967 120.570 -0.205 0.000 2.264 85 I HA -0.319 3.852 4.170 0.001 0.000 0.248 85 I C 2.588 178.641 176.117 -0.106 0.000 1.111 85 I CA 1.456 62.661 61.300 -0.158 0.000 1.382 85 I CB -0.262 37.670 38.000 -0.113 0.000 1.060 85 I HN 0.245 nan 8.210 nan 0.000 0.418 86 Q N 0.528 120.273 119.800 -0.091 0.000 1.993 86 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 86 Q C 1.985 177.927 176.000 -0.096 0.000 0.984 86 Q CA 1.875 57.637 55.803 -0.068 0.000 0.837 86 Q CB -0.325 28.387 28.738 -0.043 0.000 0.902 86 Q HN 0.597 nan 8.270 nan 0.000 0.423 87 N N 0.351 118.978 118.700 -0.121 0.000 2.205 87 N HA -0.148 4.593 4.740 0.001 0.000 0.186 87 N C 1.836 177.258 175.510 -0.148 0.000 1.015 87 N CA 0.601 53.570 53.050 -0.136 0.000 0.862 87 N CB -0.047 38.349 38.487 -0.152 0.000 0.986 87 N HN 0.146 nan 8.380 nan 0.000 0.429 88 L N -0.034 121.116 121.223 -0.121 0.000 2.141 88 L HA -0.043 4.298 4.340 0.001 0.000 0.209 88 L C 2.446 179.273 176.870 -0.071 0.000 1.094 88 L CA 0.790 55.602 54.840 -0.047 0.000 0.763 88 L CB -0.414 41.633 42.059 -0.019 0.000 0.908 88 L HN 0.255 nan 8.230 nan 0.000 0.437 89 G N -0.638 108.107 108.800 -0.092 0.000 2.572 89 G HA2 -0.142 3.819 3.960 0.001 0.000 0.216 89 G HA3 -0.142 3.819 3.960 0.001 0.000 0.216 89 G C 1.629 176.438 174.900 -0.152 0.000 1.133 89 G CA -0.012 45.029 45.100 -0.098 0.000 0.791 89 G HN 0.287 nan 8.290 nan 0.000 0.538 90 R N -0.176 120.224 120.500 -0.168 0.000 2.334 90 R HA 0.197 4.538 4.340 0.001 0.000 0.216 90 R C 0.417 176.574 176.300 -0.239 0.000 0.905 90 R CA -0.168 55.831 56.100 -0.169 0.000 1.064 90 R CB 0.131 30.358 30.300 -0.123 0.000 1.046 90 R HN 0.159 nan 8.270 nan 0.000 0.508 91 K N 0.156 120.322 120.400 -0.389 0.000 3.071 91 K HA -0.201 4.120 4.320 0.001 0.000 0.262 91 K C 0.462 176.882 176.600 -0.301 0.000 0.977 91 K CA 0.535 56.497 56.287 -0.543 0.000 0.721 91 K CB -0.510 31.618 32.500 -0.621 0.000 1.293 91 K HN 0.174 nan 8.250 nan 0.000 0.475 92 M N -0.433 118.997 119.600 -0.284 0.000 2.461 92 M HA 0.120 4.600 4.480 0.001 0.000 0.255 92 M C 0.210 176.340 176.300 -0.284 0.000 1.137 92 M CA 0.935 56.123 55.300 -0.186 0.000 1.086 92 M CB 0.141 32.678 32.600 -0.105 0.000 1.356 92 M HN 0.163 nan 8.290 nan 0.000 0.487 93 E N -0.859 119.087 120.200 -0.422 0.000 2.312 93 E HA 0.346 4.696 4.350 0.001 0.000 0.267 93 E C -0.641 175.714 176.600 -0.409 0.000 0.894 93 E CA -0.298 55.901 56.400 -0.335 0.000 0.773 93 E CB 1.603 31.192 29.700 -0.186 0.000 1.241 93 E HN 0.232 nan 8.360 nan 0.000 0.432 94 H N 0.330 119.550 119.070 0.249 0.000 3.230 94 H HA 0.217 4.774 4.556 0.001 0.000 0.259 94 H C -0.785 174.705 175.328 0.271 0.000 1.195 94 H CA -0.251 55.965 56.048 0.280 0.000 1.112 94 H CB 0.367 30.286 29.762 0.261 0.000 1.638 94 H HN 0.403 nan 8.280 nan 0.000 0.624 95 F N -1.693 118.343 119.950 0.144 0.000 2.685 95 F HA 0.641 5.168 4.527 0.001 0.000 0.315 95 F C -2.125 173.793 175.800 0.197 0.000 1.126 95 F CA -1.784 56.291 58.000 0.124 0.000 0.950 95 F CB 1.727 40.781 39.000 0.091 0.000 1.360 95 F HN -0.170 nan 8.300 nan 0.000 0.469 96 F N 2.144 122.040 119.950 -0.090 0.000 2.574 96 F HA 0.720 5.247 4.527 0.001 0.000 0.313 96 F C -2.818 173.051 175.800 0.115 0.000 1.130 96 F CA -2.503 55.400 58.000 -0.162 0.000 0.936 96 F CB 2.108 41.044 39.000 -0.106 0.000 1.219 96 F HN 0.314 nan 8.300 nan 0.000 0.445 97 P HA 0.148 nan 4.420 nan 0.000 0.271 97 P C -1.011 176.214 177.300 -0.124 0.000 1.233 97 P CA -0.053 62.927 63.100 -0.199 0.000 0.789 97 P CB 0.560 32.125 31.700 -0.224 0.000 0.951 98 N N 0.124 118.824 118.700 0.002 0.000 2.483 98 N HA 0.061 4.802 4.740 0.001 0.000 0.269 98 N C 1.198 176.730 175.510 0.036 0.000 1.209 98 N CA -0.504 52.577 53.050 0.051 0.000 0.969 98 N CB 0.527 39.044 38.487 0.050 0.000 1.173 98 N HN 0.346 nan 8.380 nan 0.000 0.475 99 K N 0.100 120.542 120.400 0.070 0.000 2.063 99 K HA -0.170 4.151 4.320 0.001 0.000 0.208 99 K C 1.382 178.001 176.600 0.033 0.000 1.048 99 K CA 1.596 57.924 56.287 0.068 0.000 0.928 99 K CB -0.047 32.496 32.500 0.071 0.000 0.713 99 K HN 0.555 nan 8.250 nan 0.000 0.442 100 T N 0.603 115.172 114.554 0.025 0.000 2.746 100 T HA -0.188 4.163 4.350 0.001 0.000 0.267 100 T C 1.621 176.320 174.700 -0.001 0.000 1.039 100 T CA 1.623 63.731 62.100 0.013 0.000 1.142 100 T CB -0.191 68.684 68.868 0.013 0.000 0.866 100 T HN 0.428 nan 8.240 nan 0.000 0.444 101 E N 0.095 120.292 120.200 -0.006 0.000 2.077 101 E HA -0.144 4.206 4.350 0.001 0.000 0.193 101 E C 1.942 178.516 176.600 -0.043 0.000 0.989 101 E CA 0.870 57.258 56.400 -0.020 0.000 0.800 101 E CB -0.038 29.652 29.700 -0.017 0.000 0.746 101 E HN 0.195 nan 8.360 nan 0.000 0.452 102 L N 0.164 121.358 121.223 -0.049 0.000 2.068 102 L HA -0.094 4.246 4.340 0.001 0.000 0.204 102 L C 2.416 179.249 176.870 -0.062 0.000 1.076 102 L CA 0.959 55.751 54.840 -0.081 0.000 0.753 102 L CB -0.826 41.202 42.059 -0.050 0.000 0.910 102 L HN 0.085 nan 8.230 nan 0.000 0.439 103 V N 0.019 119.920 119.914 -0.021 0.000 2.688 103 V HA -0.267 3.854 4.120 0.001 0.000 0.256 103 V C 2.220 178.301 176.094 -0.021 0.000 1.084 103 V CA 1.403 63.696 62.300 -0.011 0.000 1.103 103 V CB -0.688 31.140 31.823 0.008 0.000 0.688 103 V HN 0.537 nan 8.190 nan 0.000 0.480 104 N N 0.230 118.914 118.700 -0.027 0.000 2.463 104 N HA -0.090 4.651 4.740 0.001 0.000 0.181 104 N C 1.904 177.393 175.510 -0.037 0.000 1.078 104 N CA 1.484 54.519 53.050 -0.025 0.000 0.902 104 N CB 0.224 38.699 38.487 -0.021 0.000 0.970 104 N HN 0.711 nan 8.380 nan 0.000 0.451 105 T N -1.541 112.978 114.554 -0.059 0.000 3.088 105 T HA 0.137 4.488 4.350 0.001 0.000 0.259 105 T C 1.106 175.769 174.700 -0.062 0.000 1.122 105 T CA -0.110 61.946 62.100 -0.074 0.000 1.095 105 T CB -0.035 68.758 68.868 -0.126 0.000 0.930 105 T HN 0.005 nan 8.240 nan 0.000 0.508 106 L N 2.492 123.686 121.223 -0.048 0.000 2.540 106 L HA 0.055 4.396 4.340 0.001 0.000 0.276 106 L C 2.027 178.888 176.870 -0.016 0.000 1.212 106 L CA -0.128 54.694 54.840 -0.030 0.000 0.893 106 L CB 0.566 42.616 42.059 -0.014 0.000 1.138 106 L HN 0.248 nan 8.230 nan 0.000 0.491 107 S N 1.539 117.235 115.700 -0.007 0.000 2.370 107 S HA -0.161 4.310 4.470 0.001 0.000 0.226 107 S C 0.528 175.137 174.600 0.014 0.000 1.033 107 S CA 1.470 59.674 58.200 0.006 0.000 1.011 107 S CB 0.018 63.231 63.200 0.021 0.000 0.852 107 S HN 0.777 nan 8.310 nan 0.000 0.457 108 D N -0.476 119.936 120.400 0.021 0.000 2.686 108 D HA 0.311 4.952 4.640 0.001 0.000 0.249 108 D C -0.116 176.195 176.300 0.019 0.000 1.260 108 D CA -0.453 53.560 54.000 0.023 0.000 0.910 108 D CB 1.322 42.144 40.800 0.036 0.000 1.323 108 D HN 0.146 nan 8.370 nan 0.000 0.561 109 K N 1.293 121.700 120.400 0.012 0.000 2.444 109 K HA 0.095 4.416 4.320 0.001 0.000 0.193 109 K C 1.334 177.942 176.600 0.013 0.000 1.024 109 K CA -0.064 56.229 56.287 0.011 0.000 1.077 109 K CB 0.358 32.861 32.500 0.006 0.000 0.833 109 K HN 0.140 nan 8.250 nan 0.000 0.517 110 S N 1.586 117.294 115.700 0.014 0.000 2.469 110 S HA -0.114 4.357 4.470 0.001 0.000 0.238 110 S C 1.730 176.339 174.600 0.015 0.000 0.998 110 S CA 0.729 58.937 58.200 0.013 0.000 0.957 110 S CB -0.166 63.042 63.200 0.012 0.000 0.764 110 S HN 0.255 nan 8.310 nan 0.000 0.514 111 I N 1.924 122.505 120.570 0.019 0.000 2.830 111 I HA 0.029 4.200 4.170 0.001 0.000 0.263 111 I C 1.210 177.338 176.117 0.018 0.000 1.230 111 I CA 0.824 62.135 61.300 0.019 0.000 1.480 111 I CB -0.015 38.000 38.000 0.025 0.000 1.095 111 I HN 0.314 nan 8.210 nan 0.000 0.455 112 I N -1.732 118.849 120.570 0.018 0.000 3.856 112 I HA 0.296 4.466 4.170 0.001 0.000 0.333 112 I C -0.366 175.763 176.117 0.020 0.000 1.525 112 I CA -0.289 61.023 61.300 0.021 0.000 1.173 112 I CB -1.089 36.923 38.000 0.020 0.000 1.175 112 I HN -0.025 nan 8.210 nan 0.000 0.424 113 N N 2.792 121.504 118.700 0.018 0.000 2.442 113 N HA 0.307 5.048 4.740 0.001 0.000 0.265 113 N C 1.361 176.883 175.510 0.020 0.000 1.138 113 N CA 1.283 54.343 53.050 0.016 0.000 0.956 113 N CB 1.264 39.758 38.487 0.013 0.000 1.067 113 N HN 0.615 nan 8.380 nan 0.000 0.474 114 G N 1.439 110.249 108.800 0.018 0.000 2.253 114 G HA2 -0.273 3.688 3.960 0.001 0.000 0.251 114 G HA3 -0.273 3.688 3.960 0.001 0.000 0.251 114 G C 0.355 175.268 174.900 0.022 0.000 0.998 114 G CA 0.456 45.567 45.100 0.018 0.000 0.621 114 G HN 0.679 nan 8.290 nan 0.000 0.524 115 I N -1.269 119.318 120.570 0.028 0.000 2.677 115 I HA 0.602 4.773 4.170 0.001 0.000 0.305 115 I C 0.073 176.207 176.117 0.028 0.000 0.988 115 I CA -0.940 60.380 61.300 0.033 0.000 1.260 115 I CB 1.565 39.593 38.000 0.047 0.000 1.410 115 I HN 0.128 nan 8.210 nan 0.000 0.523 116 N N 5.181 123.898 118.700 0.028 0.000 2.546 116 N HA 0.267 5.007 4.740 0.001 0.000 0.238 116 N C 1.030 176.557 175.510 0.028 0.000 0.984 116 N CA -0.640 52.425 53.050 0.025 0.000 0.935 116 N CB 1.088 39.587 38.487 0.021 0.000 1.122 116 N HN 0.896 nan 8.380 nan 0.000 0.510 117 I N -0.174 120.413 120.570 0.028 0.000 3.102 117 I HA -0.098 4.073 4.170 0.001 0.000 0.278 117 I C -0.373 175.763 176.117 0.032 0.000 1.316 117 I CA 1.084 62.403 61.300 0.032 0.000 1.425 117 I CB -0.066 37.953 38.000 0.032 0.000 1.073 117 I HN 0.245 nan 8.210 nan 0.000 0.503 118 D N 1.084 121.500 120.400 0.027 0.000 2.402 118 D HA 0.043 4.684 4.640 0.001 0.000 0.216 118 D C 1.544 177.857 176.300 0.021 0.000 1.128 118 D CA 0.101 54.115 54.000 0.024 0.000 0.833 118 D CB 0.334 41.147 40.800 0.022 0.000 0.971 118 D HN 0.476 nan 8.370 nan 0.000 0.503 119 E N 0.802 121.017 120.200 0.025 0.000 2.065 119 E HA -0.182 4.169 4.350 0.001 0.000 0.201 119 E C 0.858 177.472 176.600 0.023 0.000 1.016 119 E CA 1.227 57.643 56.400 0.025 0.000 0.818 119 E CB -0.031 29.690 29.700 0.034 0.000 0.749 119 E HN 0.188 nan 8.360 nan 0.000 0.453 120 D N 0.597 121.011 120.400 0.023 0.000 2.340 120 D HA 0.033 4.674 4.640 0.001 0.000 0.217 120 D C -0.500 175.797 176.300 -0.006 0.000 1.081 120 D CA 0.077 54.088 54.000 0.019 0.000 0.842 120 D CB -0.035 40.784 40.800 0.033 0.000 0.934 120 D HN 0.098 nan 8.370 nan 0.000 0.511 121 D N 2.002 122.399 120.400 -0.005 0.000 2.424 121 D HA 0.045 4.685 4.640 0.001 0.000 0.244 121 D C 0.616 176.907 176.300 -0.014 0.000 1.134 121 D CA 0.500 54.492 54.000 -0.014 0.000 0.881 121 D CB 1.034 41.833 40.800 -0.001 0.000 1.191 121 D HN -0.075 nan 8.370 nan 0.000 0.445 122 E N 1.453 121.638 120.200 -0.025 0.000 2.216 122 E HA 0.099 4.449 4.350 0.001 0.000 0.279 122 E C 0.139 176.731 176.600 -0.013 0.000 0.997 122 E CA -0.446 55.943 56.400 -0.017 0.000 0.817 122 E CB 1.307 30.993 29.700 -0.023 0.000 1.096 122 E HN 0.398 nan 8.360 nan 0.000 0.393 123 E N 2.699 122.895 120.200 -0.006 0.000 2.415 123 E HA 0.004 4.355 4.350 0.001 0.000 0.263 123 E C -0.314 176.282 176.600 -0.005 0.000 0.995 123 E CA -0.027 56.371 56.400 -0.003 0.000 0.915 123 E CB 0.500 30.200 29.700 -0.000 0.000 0.951 123 E HN 0.396 nan 8.360 nan 0.000 0.449 124 I N 4.213 124.781 120.570 -0.004 0.000 2.294 124 I HA 0.049 4.220 4.170 0.001 0.000 0.295 124 I C 0.861 176.977 176.117 -0.002 0.000 1.098 124 I CA 0.228 61.525 61.300 -0.005 0.000 1.277 124 I CB 0.507 38.505 38.000 -0.003 0.000 1.434 124 I HN 0.444 nan 8.210 nan 0.000 0.498 125 K N 6.559 126.957 120.400 -0.003 0.000 3.129 125 K HA 0.700 5.021 4.320 0.001 0.000 0.224 125 K C -0.353 176.247 176.600 0.000 0.000 1.249 125 K CA 0.385 56.672 56.287 -0.000 0.000 1.177 125 K CB -0.065 32.435 32.500 -0.001 0.000 1.393 125 K HN 0.564 nan 8.250 nan 0.000 0.459 132 D N -2.113 118.301 120.400 0.023 0.000 2.798 132 D HA 0.142 4.782 4.640 0.001 0.000 0.265 132 D C 0.089 176.417 176.300 0.047 0.000 1.223 132 D CA 0.049 54.069 54.000 0.032 0.000 0.743 132 D CB 1.011 41.831 40.800 0.033 0.000 1.276 132 D HN 0.067 nan 8.370 nan 0.000 0.421 133 E N 0.127 120.362 120.200 0.057 0.000 2.150 133 E HA -0.140 4.211 4.350 0.001 0.000 0.193 133 E C 0.564 177.251 176.600 0.145 0.000 0.985 133 E CA 0.850 57.300 56.400 0.085 0.000 0.814 133 E CB 0.106 29.850 29.700 0.074 0.000 0.752 133 E HN 0.303 nan 8.360 nan 0.000 0.466 134 N N -0.043 118.737 118.700 0.134 0.000 2.422 134 N HA 0.001 4.742 4.740 0.001 0.000 0.181 134 N C 1.563 177.173 175.510 0.166 0.000 1.080 134 N CA 0.228 53.400 53.050 0.204 0.000 0.893 134 N CB 0.146 38.705 38.487 0.121 0.000 0.973 134 N HN -0.030 nan 8.380 nan 0.000 0.456 135 S N 1.271 117.022 115.700 0.084 0.000 2.392 135 S HA -0.146 4.325 4.470 0.001 0.000 0.232 135 S C 1.778 176.381 174.600 0.005 0.000 1.041 135 S CA 0.784 59.007 58.200 0.039 0.000 1.026 135 S CB -0.129 63.084 63.200 0.022 0.000 0.845 135 S HN 0.272 nan 8.310 nan 0.000 0.465 136 I N 0.129 120.671 120.570 -0.047 0.000 2.617 136 I HA -0.014 4.157 4.170 0.001 0.000 0.256 136 I C 1.431 177.404 176.117 -0.239 0.000 1.167 136 I CA 1.107 62.310 61.300 -0.162 0.000 1.469 136 I CB -0.305 37.542 38.000 -0.254 0.000 1.098 136 I HN 0.276 nan 8.210 nan 0.000 0.436 137 Y N -0.401 119.914 120.300 0.025 0.000 2.337 137 Y HA -0.028 4.522 4.550 0.000 0.000 0.293 137 Y C 2.259 178.146 175.900 -0.022 0.000 1.123 137 Y CA 0.984 59.086 58.100 0.003 0.000 1.201 137 Y CB -0.320 38.139 38.460 -0.001 0.000 1.011 137 Y HN 0.064 nan 8.280 nan 0.000 0.545 138 L N -0.587 120.698 121.223 0.104 0.000 2.141 138 L HA -0.197 4.144 4.340 0.001 0.000 0.209 138 L C 2.040 178.911 176.870 0.002 0.000 1.094 138 L CA 1.173 56.038 54.840 0.042 0.000 0.763 138 L CB -0.402 41.679 42.059 0.037 0.000 0.908 138 L HN 0.293 nan 8.230 nan 0.000 0.437 139 I N -0.434 120.132 120.570 -0.007 0.000 2.353 139 I HA -0.266 3.905 4.170 0.001 0.000 0.248 139 I C 2.215 178.319 176.117 -0.023 0.000 1.119 139 I CA 1.214 62.505 61.300 -0.016 0.000 1.417 139 I CB 0.005 37.996 38.000 -0.015 0.000 1.078 139 I HN 0.234 nan 8.210 nan 0.000 0.421 140 L N -0.067 121.138 121.223 -0.029 0.000 2.270 140 L HA -0.069 4.272 4.340 0.001 0.000 0.210 140 L C 2.347 179.137 176.870 -0.133 0.000 1.104 140 L CA 0.801 55.623 54.840 -0.030 0.000 0.804 140 L CB -0.154 41.904 42.059 -0.003 0.000 0.937 140 L HN 0.168 nan 8.230 nan 0.000 0.450 141 I N -0.017 120.489 120.570 -0.106 0.000 2.252 141 I HA -0.233 3.938 4.170 0.001 0.000 0.245 141 I C 2.693 178.707 176.117 -0.172 0.000 1.102 141 I CA 1.072 62.277 61.300 -0.158 0.000 1.385 141 I CB -0.288 37.666 38.000 -0.077 0.000 1.064 141 I HN 0.185 nan 8.210 nan 0.000 0.414 142 A N 0.407 123.164 122.820 -0.105 0.000 2.070 142 A HA -0.189 4.132 4.320 0.001 0.000 0.220 142 A C 2.275 179.797 177.584 -0.103 0.000 1.159 142 A CA 1.393 53.377 52.037 -0.089 0.000 0.656 142 A CB -0.336 18.635 19.000 -0.048 0.000 0.800 142 A HN 0.314 nan 8.150 nan 0.000 0.453 143 K N -0.580 119.753 120.400 -0.112 0.000 2.076 143 K HA 0.070 4.391 4.320 0.001 0.000 0.204 143 K C 2.272 178.738 176.600 -0.222 0.000 1.051 143 K CA 0.884 57.128 56.287 -0.072 0.000 0.949 143 K CB -0.207 32.329 32.500 0.059 0.000 0.726 143 K HN 0.413 nan 8.250 nan 0.000 0.443 144 A N 1.257 123.727 122.820 -0.583 0.000 1.969 144 A HA -0.129 4.192 4.320 0.001 0.000 0.218 144 A C 1.987 179.340 177.584 -0.384 0.000 1.169 144 A CA 0.983 52.460 52.037 -0.933 0.000 0.635 144 A CB -0.328 18.001 19.000 -1.118 0.000 0.810 144 A HN 0.212 nan 8.150 nan 0.000 0.445 145 L N 0.267 121.324 121.223 -0.277 0.000 2.109 145 L HA -0.059 4.282 4.340 0.001 0.000 0.207 145 L C 1.561 178.268 176.870 -0.273 0.000 1.086 145 L CA 1.939 56.632 54.840 -0.245 0.000 0.760 145 L CB -0.842 41.106 42.059 -0.184 0.000 0.910 145 L HN 0.293 nan 8.230 nan 0.000 0.437 146 N N -0.478 118.119 118.700 -0.171 0.000 2.381 146 N HA -0.180 4.561 4.740 0.001 0.000 0.182 146 N C 1.749 177.224 175.510 -0.058 0.000 1.025 146 N CA 0.935 53.916 53.050 -0.114 0.000 0.888 146 N CB -0.077 38.381 38.487 -0.048 0.000 0.965 146 N HN 0.481 nan 8.380 nan 0.000 0.438 147 Q N 0.313 120.107 119.800 -0.010 0.000 2.245 147 Q HA 0.183 4.524 4.340 0.001 0.000 0.201 147 Q C 1.742 177.778 176.000 0.060 0.000 0.955 147 Q CA 0.978 56.841 55.803 0.099 0.000 0.870 147 Q CB -0.051 28.870 28.738 0.305 0.000 0.945 147 Q HN 0.076 nan 8.270 nan 0.000 0.461 148 S N 0.001 115.668 115.700 -0.055 0.000 2.371 148 S HA -0.041 4.430 4.470 0.001 0.000 0.224 148 S C 1.717 176.226 174.600 -0.151 0.000 1.029 148 S CA 0.908 59.075 58.200 -0.056 0.000 0.978 148 S CB -0.113 62.999 63.200 -0.148 0.000 0.833 148 S HN 0.411 nan 8.310 nan 0.000 0.466 149 R N 0.527 120.778 120.500 -0.414 0.000 2.096 149 R HA -0.060 4.281 4.340 0.001 0.000 0.235 149 R C 2.282 178.623 176.300 0.070 0.000 1.127 149 R CA 1.114 57.073 56.100 -0.234 0.000 0.968 149 R CB -0.561 29.578 30.300 -0.268 0.000 0.861 149 R HN 0.299 nan 8.270 nan 0.000 0.440 150 L N 1.473 122.723 121.223 0.045 0.000 2.056 150 L HA -0.098 4.242 4.340 0.001 0.000 0.207 150 L C 1.922 178.864 176.870 0.121 0.000 1.078 150 L CA 1.840 56.729 54.840 0.082 0.000 0.749 150 L CB -0.278 41.820 42.059 0.066 0.000 0.901 150 L HN 0.004 nan 8.230 nan 0.000 0.433 151 E N -0.680 119.612 120.200 0.154 0.000 2.150 151 E HA -0.223 4.127 4.350 0.001 0.000 0.193 151 E C 2.086 178.842 176.600 0.260 0.000 0.985 151 E CA 1.079 57.587 56.400 0.179 0.000 0.814 151 E CB -0.529 29.291 29.700 0.199 0.000 0.752 151 E HN 0.513 nan 8.360 nan 0.000 0.466 152 F N 2.463 122.510 119.950 0.162 0.000 2.069 152 F HA -0.192 4.335 4.527 0.002 0.000 0.298 152 F C 2.372 178.244 175.800 0.119 0.000 1.113 152 F CA 1.721 59.850 58.000 0.214 0.000 1.214 152 F CB -0.276 38.930 39.000 0.343 0.000 0.978 152 F HN -0.102 nan 8.300 nan 0.000 0.474 153 K N 0.301 120.730 120.400 0.048 0.000 2.057 153 K HA -0.150 4.170 4.320 0.001 0.000 0.207 153 K C 2.130 178.643 176.600 -0.146 0.000 1.049 153 K CA 1.772 57.987 56.287 -0.121 0.000 0.931 153 K CB -0.342 32.169 32.500 0.018 0.000 0.714 153 K HN 0.407 nan 8.250 nan 0.000 0.440 154 L N 0.265 121.467 121.223 -0.035 0.000 2.201 154 L HA -0.084 4.257 4.340 0.001 0.000 0.212 154 L C 2.589 179.433 176.870 -0.044 0.000 1.105 154 L CA 0.907 55.727 54.840 -0.033 0.000 0.775 154 L CB -0.577 41.492 42.059 0.017 0.000 0.913 154 L HN 0.298 nan 8.230 nan 0.000 0.440 155 A N 0.359 123.165 122.820 -0.025 0.000 1.898 155 A HA -0.148 4.172 4.320 0.001 0.000 0.216 155 A C 2.439 179.973 177.584 -0.082 0.000 1.181 155 A CA 1.029 53.059 52.037 -0.012 0.000 0.620 155 A CB -0.312 18.741 19.000 0.088 0.000 0.819 155 A HN 0.291 nan 8.150 nan 0.000 0.442 156 R N -0.351 120.018 120.500 -0.219 0.000 2.070 156 R HA -0.052 4.289 4.340 0.001 0.000 0.233 156 R C 2.069 178.180 176.300 -0.315 0.000 1.137 156 R CA 1.574 57.487 56.100 -0.312 0.000 0.945 156 R CB -0.714 29.274 30.300 -0.519 0.000 0.845 156 R HN 0.555 nan 8.270 nan 0.000 0.430 157 I N 1.047 121.370 120.570 -0.412 0.000 2.151 157 I HA -0.288 3.883 4.170 0.001 0.000 0.243 157 I C 2.590 178.660 176.117 -0.079 0.000 1.080 157 I CA 1.570 62.706 61.300 -0.274 0.000 1.339 157 I CB -0.322 37.569 38.000 -0.182 0.000 1.039 157 I HN 0.185 nan 8.210 nan 0.000 0.409 158 E N 1.352 121.539 120.200 -0.021 0.000 2.150 158 E HA -0.159 4.192 4.350 0.001 0.000 0.193 158 E C 2.075 178.814 176.600 0.230 0.000 0.985 158 E CA 1.198 57.658 56.400 0.100 0.000 0.814 158 E CB -0.177 29.597 29.700 0.123 0.000 0.752 158 E HN 0.454 nan 8.360 nan 0.000 0.466 159 L N -0.135 121.199 121.223 0.185 0.000 2.313 159 L HA -0.002 4.339 4.340 0.001 0.000 0.214 159 L C 2.288 179.385 176.870 0.378 0.000 1.119 159 L CA 0.663 55.709 54.840 0.343 0.000 0.809 159 L CB -0.129 42.006 42.059 0.127 0.000 0.933 159 L HN 0.079 nan 8.230 nan 0.000 0.449 160 S N 0.092 115.890 115.700 0.164 0.000 2.400 160 S HA -0.196 4.275 4.470 0.001 0.000 0.232 160 S C 1.852 176.483 174.600 0.052 0.000 1.025 160 S CA 1.228 59.502 58.200 0.123 0.000 0.993 160 S CB -0.143 63.090 63.200 0.055 0.000 0.808 160 S HN 0.390 nan 8.310 nan 0.000 0.478 161 K N -0.215 120.134 120.400 -0.085 0.000 2.211 161 K HA -0.131 4.189 4.320 0.001 0.000 0.204 161 K C 1.209 177.534 176.600 -0.459 0.000 1.047 161 K CA 1.432 57.500 56.287 -0.366 0.000 0.935 161 K CB -0.192 31.887 32.500 -0.703 0.000 0.728 161 K HN 0.539 nan 8.250 nan 0.000 0.452 162 Y N -2.614 117.746 120.300 0.100 0.000 2.535 162 Y HA 0.087 4.638 4.550 0.001 0.000 0.264 162 Y C 1.006 176.768 175.900 -0.231 0.000 1.087 162 Y CA -0.146 57.934 58.100 -0.033 0.000 1.285 162 Y CB 0.428 38.919 38.460 0.052 0.000 1.200 162 Y HN -0.049 nan 8.280 nan 0.000 0.514 163 Y N 0.563 120.969 120.300 0.177 0.000 2.468 163 Y HA 0.147 4.698 4.550 0.001 0.000 0.268 163 Y C 0.351 176.292 175.900 0.069 0.000 1.177 163 Y CA -0.590 57.582 58.100 0.120 0.000 1.265 163 Y CB -0.181 38.345 38.460 0.110 0.000 1.103 163 Y HN 0.096 nan 8.280 nan 0.000 0.522 164 N N 1.070 119.826 118.700 0.094 0.000 2.710 164 N HA -0.215 4.526 4.740 0.001 0.000 0.249 164 N C -0.034 175.522 175.510 0.076 0.000 1.059 164 N CA 1.686 54.769 53.050 0.055 0.000 0.720 164 N CB -1.078 37.425 38.487 0.027 0.000 0.983 164 N HN 0.421 nan 8.380 nan 0.000 0.544 165 T N -1.354 113.263 114.554 0.106 0.000 2.853 165 T HA 0.236 4.587 4.350 0.001 0.000 0.311 165 T C -1.080 173.679 174.700 0.097 0.000 1.307 165 T CA -0.752 61.403 62.100 0.091 0.000 1.019 165 T CB 1.507 70.434 68.868 0.099 0.000 1.264 165 T HN 0.207 nan 8.240 nan 0.000 0.497 166 N N 3.073 121.825 118.700 0.086 0.000 2.402 166 N HA 0.226 4.966 4.740 0.001 0.000 0.252 166 N C 0.941 176.533 175.510 0.137 0.000 1.118 166 N CA -0.271 52.853 53.050 0.123 0.000 0.945 166 N CB 0.327 38.869 38.487 0.091 0.000 1.147 166 N HN 0.510 nan 8.380 nan 0.000 0.495 167 L N 3.599 124.902 121.223 0.134 0.000 2.645 167 L HA 0.053 4.393 4.340 0.001 0.000 0.235 167 L C 0.298 177.223 176.870 0.093 0.000 1.150 167 L CA -0.031 54.848 54.840 0.064 0.000 0.911 167 L CB -0.788 41.263 42.059 -0.014 0.000 1.077 167 L HN 0.636 nan 8.230 nan 0.000 0.438 168 H N 0.000 119.034 119.070 -0.060 0.000 2.539 168 H HA 0.000 4.557 4.556 0.001 0.000 0.296 168 H CA 0.000 56.006 56.048 -0.071 0.000 1.023 168 H CB 0.000 29.696 29.762 -0.109 0.000 1.292 168 H HN 0.000 nan 8.280 nan 0.000 0.496