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 2y0n_1_C DATA FIRST_RESID 171 DATA SEQUENCE TITIEIPEVL KKQLEDDCYY INRRKRLVKL PCQTNIITIL ESYVKHFAIN DATA SEQUENCE AAFXXXXXXX XXXXXXXXXX XXXXXPAEKN VDLCKEMVDG LRITFDYTLP DATA SEQUENCE LVLLYPYEQA QYKKVTSSXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXE FDQPPPPSYI YGAQHLLRLF VKLPEILGKM DATA SEQUENCE SFSEKNLKAL LKHFDLFLRF LAEYHDDFFP ESAYVAA 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 171 T HA 0.000 nan 4.350 nan 0.000 0.228 171 T C 0.000 174.719 174.700 0.032 0.000 1.109 171 T CA 0.000 62.118 62.100 0.030 0.000 1.349 171 T CB 0.000 68.883 68.868 0.025 0.000 0.612 172 I N 2.871 123.462 120.570 0.035 0.000 2.441 172 I HA 0.468 4.719 4.170 0.135 0.000 0.287 172 I C 0.918 177.057 176.117 0.036 0.000 1.049 172 I CA -0.170 61.151 61.300 0.036 0.000 1.381 172 I CB 1.433 39.454 38.000 0.035 0.000 1.409 172 I HN 0.941 nan 8.210 nan 0.000 0.523 173 T N 4.909 119.488 114.554 0.043 0.000 2.807 173 T HA 0.670 5.101 4.350 0.135 0.000 0.279 173 T C -0.541 174.199 174.700 0.066 0.000 0.993 173 T CA -0.657 61.471 62.100 0.046 0.000 0.970 173 T CB 1.110 70.002 68.868 0.040 0.000 0.950 173 T HN 0.330 nan 8.240 nan 0.000 0.441 174 I N 2.886 123.500 120.570 0.073 0.000 2.405 174 I HA 0.270 4.521 4.170 0.135 0.000 0.280 174 I C 0.524 176.695 176.117 0.090 0.000 1.027 174 I CA -0.722 60.644 61.300 0.109 0.000 1.161 174 I CB 1.219 39.301 38.000 0.136 0.000 1.300 174 I HN 0.652 nan 8.210 nan 0.000 0.463 175 E N 6.134 126.380 120.200 0.077 0.000 2.415 175 E HA 0.243 4.674 4.350 0.135 0.000 0.263 175 E C -0.467 176.156 176.600 0.039 0.000 0.995 175 E CA 0.133 56.563 56.400 0.050 0.000 0.915 175 E CB 1.477 31.201 29.700 0.040 0.000 0.951 175 E HN 0.478 nan 8.360 nan 0.000 0.449 176 I N 5.672 126.252 120.570 0.017 0.000 2.336 176 I HA 0.174 4.425 4.170 0.135 0.000 0.292 176 I C -2.098 174.000 176.117 -0.031 0.000 0.991 176 I CA -2.347 58.946 61.300 -0.012 0.000 1.227 176 I CB 1.254 39.249 38.000 -0.008 0.000 1.366 176 I HN 0.193 nan 8.210 nan 0.000 0.466 177 P HA -0.024 nan 4.420 nan 0.000 0.262 177 P C 0.288 177.539 177.300 -0.082 0.000 1.182 177 P CA 0.266 63.331 63.100 -0.058 0.000 0.761 177 P CB 0.528 32.187 31.700 -0.068 0.000 0.795 178 E N 1.494 121.648 120.200 -0.076 0.000 2.209 178 E HA -0.152 4.279 4.350 0.135 0.000 0.196 178 E C 1.619 178.139 176.600 -0.134 0.000 0.993 178 E CA 0.881 57.228 56.400 -0.088 0.000 0.819 178 E CB -0.173 29.485 29.700 -0.071 0.000 0.745 178 E HN 0.204 nan 8.360 nan 0.000 0.477 179 V N 0.819 120.634 119.914 -0.165 0.000 2.332 179 V HA -0.279 3.922 4.120 0.135 0.000 0.248 179 V C 2.110 178.002 176.094 -0.336 0.000 1.055 179 V CA 1.578 63.717 62.300 -0.269 0.000 1.038 179 V CB -0.431 31.223 31.823 -0.281 0.000 0.651 179 V HN 0.313 nan 8.190 nan 0.000 0.450 180 L N -1.142 119.933 121.223 -0.247 0.000 2.270 180 L HA -0.012 4.409 4.340 0.135 0.000 0.210 180 L C 2.515 179.281 176.870 -0.173 0.000 1.104 180 L CA 0.943 55.636 54.840 -0.244 0.000 0.804 180 L CB -0.529 41.424 42.059 -0.177 0.000 0.937 180 L HN 0.215 nan 8.230 nan 0.000 0.450 181 K N 0.787 121.111 120.400 -0.126 0.000 2.032 181 K HA -0.200 4.201 4.320 0.135 0.000 0.209 181 K C 2.122 178.666 176.600 -0.093 0.000 1.048 181 K CA 1.570 57.807 56.287 -0.083 0.000 0.927 181 K CB -0.024 32.437 32.500 -0.065 0.000 0.712 181 K HN 0.230 nan 8.250 nan 0.000 0.441 182 K N 0.605 120.928 120.400 -0.127 0.000 2.009 182 K HA -0.251 4.150 4.320 0.135 0.000 0.210 182 K C 2.242 178.766 176.600 -0.127 0.000 1.049 182 K CA 1.697 57.906 56.287 -0.129 0.000 0.929 182 K CB -0.176 32.230 32.500 -0.156 0.000 0.714 182 K HN 0.025 nan 8.250 nan 0.000 0.440 183 Q N 1.472 121.164 119.800 -0.179 0.000 2.133 183 Q HA -0.157 4.264 4.340 0.135 0.000 0.208 183 Q C 1.829 177.782 176.000 -0.079 0.000 0.991 183 Q CA 1.637 57.338 55.803 -0.169 0.000 0.867 183 Q CB -0.395 28.106 28.738 -0.396 0.000 0.911 183 Q HN 0.349 nan 8.270 nan 0.000 0.417 184 L N -0.131 121.052 121.223 -0.066 0.000 2.093 184 L HA -0.163 4.258 4.340 0.135 0.000 0.208 184 L C 2.313 179.210 176.870 0.045 0.000 1.085 184 L CA 1.548 56.401 54.840 0.022 0.000 0.755 184 L CB -0.294 41.782 42.059 0.028 0.000 0.904 184 L HN 0.333 nan 8.230 nan 0.000 0.435 185 E N -0.315 119.882 120.200 -0.005 0.000 2.072 185 E HA -0.199 4.232 4.350 0.135 0.000 0.191 185 E C 1.717 178.292 176.600 -0.040 0.000 0.985 185 E CA 1.080 57.471 56.400 -0.015 0.000 0.801 185 E CB -0.010 29.660 29.700 -0.051 0.000 0.750 185 E HN 0.441 nan 8.360 nan 0.000 0.452 186 D N 0.997 121.350 120.400 -0.078 0.000 2.092 186 D HA -0.194 4.527 4.640 0.135 0.000 0.193 186 D C 1.705 177.977 176.300 -0.046 0.000 0.994 186 D CA 1.300 55.206 54.000 -0.156 0.000 0.828 186 D CB -0.438 40.319 40.800 -0.070 0.000 0.963 186 D HN 0.078 nan 8.370 nan 0.000 0.450 187 D N 0.176 120.657 120.400 0.135 0.000 2.133 187 D HA -0.184 4.537 4.640 0.135 0.000 0.192 187 D C 2.249 178.650 176.300 0.170 0.000 1.001 187 D CA 1.220 55.374 54.000 0.256 0.000 0.844 187 D CB -0.546 40.417 40.800 0.271 0.000 0.944 187 D HN 0.214 nan 8.370 nan 0.000 0.447 188 C N -0.629 118.728 119.300 0.095 0.000 2.413 188 C HA -0.197 4.345 4.460 0.135 0.000 0.278 188 C C 2.618 177.526 174.990 -0.137 0.000 1.224 188 C CA 1.267 60.248 59.018 -0.062 0.000 1.732 188 C CB -1.801 25.959 27.740 0.032 0.000 2.050 188 C HN 0.515 nan 8.230 nan 0.000 0.463 189 Y N -0.060 120.111 120.300 -0.215 0.000 2.151 189 Y HA -0.259 4.372 4.550 0.135 0.000 0.284 189 Y C 2.228 177.967 175.900 -0.267 0.000 1.166 189 Y CA 2.540 60.478 58.100 -0.270 0.000 1.163 189 Y CB -0.726 37.528 38.460 -0.344 0.000 0.974 189 Y HN 0.518 nan 8.280 nan 0.000 0.511 190 Y N -0.560 119.690 120.300 -0.082 0.000 2.181 190 Y HA -0.254 4.379 4.550 0.138 0.000 0.288 190 Y C 2.333 178.114 175.900 -0.199 0.000 1.146 190 Y CA 1.909 59.901 58.100 -0.180 0.000 1.164 190 Y CB -0.535 37.703 38.460 -0.369 0.000 0.982 190 Y HN 0.146 nan 8.280 nan 0.000 0.515 191 I N -0.455 120.086 120.570 -0.048 0.000 2.429 191 I HA -0.186 4.066 4.170 0.135 0.000 0.247 191 I C 1.017 176.911 176.117 -0.372 0.000 1.099 191 I CA 1.235 62.470 61.300 -0.109 0.000 1.422 191 I CB -0.218 37.764 38.000 -0.029 0.000 1.112 191 I HN 0.227 nan 8.210 nan 0.000 0.430 192 N N -0.197 118.216 118.700 -0.479 0.000 2.214 192 N HA 0.127 4.949 4.740 0.135 0.000 0.214 192 N C 1.229 176.442 175.510 -0.494 0.000 1.132 192 N CA -0.045 52.638 53.050 -0.611 0.000 0.856 192 N CB 0.324 38.588 38.487 -0.370 0.000 1.020 192 N HN 0.183 nan 8.380 nan 0.000 0.509 193 R N -0.275 119.936 120.500 -0.481 0.000 2.610 193 R HA 0.329 4.751 4.340 0.135 0.000 0.171 193 R C 1.255 177.293 176.300 -0.437 0.000 0.892 193 R CA -0.209 55.595 56.100 -0.493 0.000 1.086 193 R CB 0.254 30.112 30.300 -0.736 0.000 1.320 193 R HN -0.040 nan 8.270 nan 0.000 0.582 194 R N 1.672 121.904 120.500 -0.446 0.000 2.323 194 R HA 0.097 4.519 4.340 0.135 0.000 0.198 194 R C -0.384 175.833 176.300 -0.137 0.000 0.988 194 R CA 0.268 56.230 56.100 -0.231 0.000 1.041 194 R CB 0.064 30.299 30.300 -0.108 0.000 0.926 194 R HN 0.075 nan 8.270 nan 0.000 0.476 195 K N 1.273 121.543 120.400 -0.216 0.000 4.040 195 K HA -0.238 4.163 4.320 0.135 0.000 0.279 195 K C -0.673 175.899 176.600 -0.048 0.000 0.890 195 K CA 0.855 57.028 56.287 -0.189 0.000 0.782 195 K CB -0.771 31.635 32.500 -0.158 0.000 1.613 195 K HN 0.274 nan 8.250 nan 0.000 0.440 196 R N 0.376 120.879 120.500 0.006 0.000 2.854 196 R HA 0.710 5.132 4.340 0.135 0.000 0.271 196 R C -0.390 176.019 176.300 0.181 0.000 0.994 196 R CA -1.005 55.161 56.100 0.110 0.000 0.945 196 R CB 1.353 31.745 30.300 0.154 0.000 1.194 196 R HN 0.123 nan 8.270 nan 0.000 0.476 197 L N 0.993 122.336 121.223 0.199 0.000 2.422 197 L HA 0.455 4.877 4.340 0.135 0.000 0.264 197 L C -0.606 176.328 176.870 0.106 0.000 0.984 197 L CA -1.304 53.655 54.840 0.198 0.000 0.819 197 L CB 2.366 44.516 42.059 0.152 0.000 1.330 197 L HN 0.287 nan 8.230 nan 0.000 0.410 198 V N 1.970 121.904 119.914 0.033 0.000 2.599 198 V HA -0.011 4.190 4.120 0.135 0.000 0.300 198 V C 0.603 176.641 176.094 -0.094 0.000 1.034 198 V CA -0.141 62.042 62.300 -0.194 0.000 1.115 198 V CB 0.614 32.389 31.823 -0.079 0.000 0.934 198 V HN 0.640 nan 8.190 nan 0.000 0.485 199 K N 5.185 125.509 120.400 -0.126 0.000 2.416 199 K HA 0.338 4.739 4.320 0.135 0.000 0.283 199 K C -0.920 175.609 176.600 -0.118 0.000 1.037 199 K CA -0.145 56.090 56.287 -0.088 0.000 0.995 199 K CB 0.217 32.674 32.500 -0.071 0.000 0.938 199 K HN 0.575 nan 8.250 nan 0.000 0.475 200 L N 6.125 127.273 121.223 -0.125 0.000 2.362 200 L HA 0.499 4.920 4.340 0.135 0.000 0.271 200 L C -1.877 174.920 176.870 -0.122 0.000 1.002 200 L CA -2.292 52.439 54.840 -0.182 0.000 0.818 200 L CB 1.651 43.529 42.059 -0.302 0.000 1.298 200 L HN 0.699 nan 8.230 nan 0.000 0.420 201 P HA 0.180 nan 4.420 nan 0.000 0.275 201 P C -0.780 176.464 177.300 -0.093 0.000 1.228 201 P CA -0.530 62.499 63.100 -0.118 0.000 0.786 201 P CB 0.738 32.404 31.700 -0.057 0.000 0.927 202 C N 2.229 121.470 119.300 -0.099 0.000 2.634 202 C HA 0.019 4.560 4.460 0.135 0.000 0.418 202 C C 2.374 177.340 174.990 -0.039 0.000 1.373 202 C CA -0.141 58.836 59.018 -0.068 0.000 1.756 202 C CB -1.014 26.693 27.740 -0.055 0.000 2.589 202 C HN 0.676 nan 8.230 nan 0.000 0.602 203 Q N 0.820 120.600 119.800 -0.034 0.000 2.152 203 Q HA -0.158 4.263 4.340 0.135 0.000 0.206 203 Q C 1.235 177.231 176.000 -0.007 0.000 0.985 203 Q CA 1.603 57.395 55.803 -0.018 0.000 0.863 203 Q CB -0.020 28.706 28.738 -0.018 0.000 0.904 203 Q HN 0.872 nan 8.270 nan 0.000 0.422 204 T N 1.101 115.649 114.554 -0.010 0.000 2.893 204 T HA 0.258 4.689 4.350 0.135 0.000 0.324 204 T C -0.561 174.133 174.700 -0.010 0.000 1.082 204 T CA -1.044 61.059 62.100 0.005 0.000 0.983 204 T CB 0.233 69.120 68.868 0.032 0.000 1.005 204 T HN 0.254 nan 8.240 nan 0.000 0.475 205 N N 4.582 123.271 118.700 -0.019 0.000 2.405 205 N HA 0.300 5.122 4.740 0.135 0.000 0.269 205 N C 1.254 176.714 175.510 -0.084 0.000 1.249 205 N CA -0.888 52.136 53.050 -0.042 0.000 0.974 205 N CB 0.242 38.709 38.487 -0.034 0.000 1.204 205 N HN 0.474 nan 8.380 nan 0.000 0.565 206 I N -0.222 120.268 120.570 -0.132 0.000 2.315 206 I HA -0.179 4.072 4.170 0.135 0.000 0.248 206 I C 1.727 177.739 176.117 -0.176 0.000 1.117 206 I CA 0.627 61.813 61.300 -0.189 0.000 1.404 206 I CB -0.180 37.616 38.000 -0.341 0.000 1.071 206 I HN 0.440 nan 8.210 nan 0.000 0.419 207 I N 0.957 121.376 120.570 -0.252 0.000 2.151 207 I HA -0.301 3.950 4.170 0.135 0.000 0.243 207 I C 2.874 178.919 176.117 -0.120 0.000 1.080 207 I CA 2.441 63.579 61.300 -0.270 0.000 1.339 207 I CB -1.836 35.839 38.000 -0.541 0.000 1.039 207 I HN 0.405 nan 8.210 nan 0.000 0.409 208 T N -0.858 113.650 114.554 -0.077 0.000 2.857 208 T HA -0.034 4.398 4.350 0.135 0.000 0.266 208 T C 2.049 176.785 174.700 0.060 0.000 1.048 208 T CA 0.775 62.877 62.100 0.004 0.000 1.139 208 T CB -0.702 68.180 68.868 0.023 0.000 0.874 208 T HN 0.245 nan 8.240 nan 0.000 0.455 209 I N 1.140 121.733 120.570 0.040 0.000 2.163 209 I HA -0.133 4.118 4.170 0.135 0.000 0.243 209 I C 2.596 178.807 176.117 0.158 0.000 1.085 209 I CA 1.431 62.771 61.300 0.067 0.000 1.347 209 I CB -0.425 37.509 38.000 -0.110 0.000 1.044 209 I HN 0.226 nan 8.210 nan 0.000 0.408 210 L N -0.003 121.275 121.223 0.092 0.000 2.093 210 L HA -0.184 4.238 4.340 0.135 0.000 0.208 210 L C 2.394 179.336 176.870 0.120 0.000 1.085 210 L CA 1.331 56.236 54.840 0.108 0.000 0.755 210 L CB -0.534 41.511 42.059 -0.022 0.000 0.904 210 L HN 0.256 nan 8.230 nan 0.000 0.435 211 E N -0.774 119.470 120.200 0.074 0.000 2.204 211 E HA -0.181 4.251 4.350 0.135 0.000 0.194 211 E C 2.315 178.970 176.600 0.093 0.000 0.989 211 E CA 1.020 57.458 56.400 0.063 0.000 0.824 211 E CB 0.107 29.830 29.700 0.038 0.000 0.756 211 E HN 0.248 nan 8.360 nan 0.000 0.477 212 S N -0.415 115.377 115.700 0.153 0.000 2.371 212 S HA -0.161 4.390 4.470 0.135 0.000 0.224 212 S C 1.829 176.518 174.600 0.148 0.000 1.029 212 S CA 0.725 59.041 58.200 0.193 0.000 0.978 212 S CB -0.226 63.171 63.200 0.327 0.000 0.833 212 S HN 0.421 nan 8.310 nan 0.000 0.466 213 Y N 2.329 122.610 120.300 -0.031 0.000 2.145 213 Y HA -0.123 4.506 4.550 0.131 0.000 0.286 213 Y C 2.102 177.937 175.900 -0.108 0.000 1.145 213 Y CA 1.742 59.610 58.100 -0.386 0.000 1.148 213 Y CB -0.703 37.620 38.460 -0.228 0.000 0.981 213 Y HN 0.103 nan 8.280 nan 0.000 0.507 214 V N 0.966 120.843 119.914 -0.061 0.000 2.287 214 V HA -0.367 3.834 4.120 0.135 0.000 0.248 214 V C 2.306 178.353 176.094 -0.079 0.000 1.053 214 V CA 2.438 64.670 62.300 -0.114 0.000 1.027 214 V CB -0.697 31.106 31.823 -0.034 0.000 0.646 214 V HN 0.362 nan 8.190 nan 0.000 0.447 215 K N -0.718 119.664 120.400 -0.029 0.000 2.009 215 K HA -0.253 4.149 4.320 0.135 0.000 0.210 215 K C 2.245 178.828 176.600 -0.029 0.000 1.049 215 K CA 2.065 58.346 56.287 -0.009 0.000 0.929 215 K CB -0.453 32.065 32.500 0.030 0.000 0.714 215 K HN 0.542 nan 8.250 nan 0.000 0.440 216 H N 0.255 119.244 119.070 -0.136 0.000 2.289 216 H HA -0.207 4.430 4.556 0.135 0.000 0.296 216 H C 1.859 177.058 175.328 -0.216 0.000 1.091 216 H CA 2.192 58.151 56.048 -0.148 0.000 1.274 216 H CB -0.439 29.224 29.762 -0.165 0.000 1.364 216 H HN 0.202 nan 8.280 nan 0.000 0.490 217 F N 0.587 120.234 119.950 -0.505 0.000 2.091 217 F HA -0.270 4.339 4.527 0.136 0.000 0.299 217 F C 2.562 178.150 175.800 -0.353 0.000 1.103 217 F CA 1.906 59.602 58.000 -0.506 0.000 1.228 217 F CB -0.805 37.828 39.000 -0.612 0.000 0.984 217 F HN 0.302 nan 8.300 nan 0.000 0.477 218 A N 0.235 123.023 122.820 -0.053 0.000 1.930 218 A HA -0.116 4.286 4.320 0.135 0.000 0.217 218 A C 2.242 179.666 177.584 -0.266 0.000 1.175 218 A CA 1.783 53.764 52.037 -0.093 0.000 0.627 218 A CB -1.102 17.881 19.000 -0.027 0.000 0.815 218 A HN 0.508 nan 8.150 nan 0.000 0.443 219 I N -0.208 120.163 120.570 -0.330 0.000 2.202 219 I HA -0.228 4.023 4.170 0.135 0.000 0.242 219 I C 2.422 177.984 176.117 -0.925 0.000 1.091 219 I CA 1.524 62.522 61.300 -0.503 0.000 1.368 219 I CB -0.382 37.419 38.000 -0.330 0.000 1.058 219 I HN 0.355 nan 8.210 nan 0.000 0.410 220 N N 1.367 119.600 118.700 -0.778 0.000 2.166 220 N HA -0.140 4.681 4.740 0.135 0.000 0.186 220 N C 1.803 176.943 175.510 -0.616 0.000 1.019 220 N CA 1.666 54.281 53.050 -0.726 0.000 0.856 220 N CB -0.108 38.021 38.487 -0.597 0.000 0.993 220 N HN 0.330 nan 8.380 nan 0.000 0.426 221 A N 0.398 122.860 122.820 -0.598 0.000 1.908 221 A HA 0.004 4.405 4.320 0.135 0.000 0.218 221 A C 2.378 179.781 177.584 -0.302 0.000 1.181 221 A CA 2.066 53.836 52.037 -0.445 0.000 0.627 221 A CB -1.206 17.574 19.000 -0.365 0.000 0.818 221 A HN 0.424 nan 8.150 nan 0.000 0.445 222 A N -0.395 122.220 122.820 -0.343 0.000 1.858 222 A HA 0.277 4.678 4.320 0.135 0.000 0.216 222 A C 1.014 178.532 177.584 -0.110 0.000 1.190 222 A CA 1.465 53.371 52.037 -0.218 0.000 0.617 222 A CB -0.629 18.239 19.000 -0.221 0.000 0.827 222 A HN 0.952 nan 8.150 nan 0.000 0.443 247 A N -0.953 121.913 122.820 0.078 0.000 2.229 247 A HA 0.188 4.589 4.320 0.135 0.000 0.211 247 A C 1.679 179.386 177.584 0.205 0.000 1.193 247 A CA 1.147 53.262 52.037 0.130 0.000 0.879 247 A CB -0.211 18.861 19.000 0.119 0.000 0.911 247 A HN 0.575 nan 8.150 nan 0.000 0.492 248 E N 0.794 121.060 120.200 0.109 0.000 2.017 248 E HA -0.089 4.342 4.350 0.135 0.000 0.193 248 E C 0.999 177.706 176.600 0.179 0.000 0.997 248 E CA 1.129 57.560 56.400 0.052 0.000 0.804 248 E CB -0.083 29.610 29.700 -0.012 0.000 0.757 248 E HN 0.348 nan 8.360 nan 0.000 0.448 249 K N 1.328 121.785 120.400 0.096 0.000 2.665 249 K HA 0.049 4.450 4.320 0.135 0.000 0.214 249 K C 0.006 176.725 176.600 0.197 0.000 1.032 249 K CA -0.098 56.215 56.287 0.044 0.000 1.198 249 K CB -0.186 32.281 32.500 -0.055 0.000 0.941 249 K HN 0.014 nan 8.250 nan 0.000 0.491 250 N N 1.843 120.745 118.700 0.337 0.000 2.469 250 N HA -0.018 4.804 4.740 0.135 0.000 0.239 250 N C 0.803 176.485 175.510 0.286 0.000 1.053 250 N CA 0.015 53.219 53.050 0.256 0.000 0.937 250 N CB 1.361 39.948 38.487 0.165 0.000 1.163 250 N HN -0.119 nan 8.380 nan 0.000 0.509 251 V N 3.695 123.773 119.914 0.273 0.000 2.490 251 V HA -0.167 4.034 4.120 0.135 0.000 0.250 251 V C 1.406 177.464 176.094 -0.061 0.000 1.061 251 V CA 1.775 64.170 62.300 0.157 0.000 1.064 251 V CB -0.108 31.821 31.823 0.176 0.000 0.670 251 V HN 0.581 nan 8.190 nan 0.000 0.461 252 D N -0.322 120.061 120.400 -0.029 0.000 2.117 252 D HA -0.131 4.590 4.640 0.135 0.000 0.198 252 D C 1.948 178.171 176.300 -0.128 0.000 0.982 252 D CA 1.406 55.366 54.000 -0.066 0.000 0.828 252 D CB -0.049 40.732 40.800 -0.032 0.000 0.967 252 D HN 0.433 nan 8.370 nan 0.000 0.464 253 L N 0.786 121.922 121.223 -0.145 0.000 2.093 253 L HA -0.110 4.311 4.340 0.135 0.000 0.208 253 L C 2.561 179.131 176.870 -0.500 0.000 1.085 253 L CA 1.204 55.887 54.840 -0.261 0.000 0.755 253 L CB -0.618 41.323 42.059 -0.197 0.000 0.904 253 L HN 0.125 nan 8.230 nan 0.000 0.435 254 C N -0.100 118.876 119.300 -0.540 0.000 2.413 254 C HA -0.223 4.319 4.460 0.135 0.000 0.277 254 C C 2.818 177.587 174.990 -0.368 0.000 1.228 254 C CA 1.360 60.001 59.018 -0.628 0.000 1.731 254 C CB -0.817 26.249 27.740 -1.124 0.000 2.042 254 C HN 0.536 nan 8.230 nan 0.000 0.468 255 K N 0.206 120.442 120.400 -0.273 0.000 2.103 255 K HA -0.191 4.210 4.320 0.135 0.000 0.207 255 K C 2.010 178.527 176.600 -0.138 0.000 1.048 255 K CA 2.002 58.192 56.287 -0.163 0.000 0.930 255 K CB -0.290 32.141 32.500 -0.115 0.000 0.716 255 K HN 0.653 nan 8.250 nan 0.000 0.444 256 E N 0.684 120.789 120.200 -0.159 0.000 2.051 256 E HA -0.190 4.241 4.350 0.135 0.000 0.192 256 E C 2.019 178.545 176.600 -0.124 0.000 0.991 256 E CA 1.119 57.446 56.400 -0.123 0.000 0.799 256 E CB -0.025 29.603 29.700 -0.121 0.000 0.748 256 E HN 0.246 nan 8.360 nan 0.000 0.449 257 M N 0.746 120.226 119.600 -0.200 0.000 2.073 257 M HA -0.208 4.353 4.480 0.135 0.000 0.258 257 M C 2.220 178.458 176.300 -0.104 0.000 1.070 257 M CA 1.612 56.811 55.300 -0.168 0.000 1.103 257 M CB -0.165 32.271 32.600 -0.273 0.000 1.321 257 M HN 0.055 nan 8.290 nan 0.000 0.405 258 V N 0.881 120.711 119.914 -0.139 0.000 2.287 258 V HA -0.308 3.893 4.120 0.135 0.000 0.248 258 V C 2.062 178.100 176.094 -0.094 0.000 1.053 258 V CA 2.442 64.655 62.300 -0.145 0.000 1.027 258 V CB -1.189 30.576 31.823 -0.097 0.000 0.646 258 V HN 0.539 nan 8.190 nan 0.000 0.447 259 D N 0.454 120.816 120.400 -0.065 0.000 2.117 259 D HA -0.080 4.641 4.640 0.135 0.000 0.198 259 D C 2.209 178.502 176.300 -0.011 0.000 0.982 259 D CA 1.484 55.464 54.000 -0.032 0.000 0.828 259 D CB -0.498 40.287 40.800 -0.026 0.000 0.967 259 D HN 0.341 nan 8.370 nan 0.000 0.464 260 G N 0.487 109.283 108.800 -0.007 0.000 2.446 260 G HA2 -0.249 3.792 3.960 0.135 0.000 0.217 260 G HA3 -0.249 3.792 3.960 0.135 0.000 0.217 260 G C 1.795 176.710 174.900 0.026 0.000 1.168 260 G CA 0.801 45.918 45.100 0.028 0.000 0.771 260 G HN 0.357 nan 8.290 nan 0.000 0.551 261 L N 0.664 121.880 121.223 -0.011 0.000 2.043 261 L HA -0.161 4.260 4.340 0.135 0.000 0.212 261 L C 3.084 179.955 176.870 0.001 0.000 1.075 261 L CA 2.054 56.859 54.840 -0.059 0.000 0.752 261 L CB -0.266 41.697 42.059 -0.161 0.000 0.891 261 L HN 0.396 nan 8.230 nan 0.000 0.432 262 R N 0.002 120.503 120.500 0.002 0.000 2.119 262 R HA -0.055 4.366 4.340 0.135 0.000 0.222 262 R C 2.023 178.397 176.300 0.124 0.000 1.088 262 R CA 1.176 57.308 56.100 0.053 0.000 0.984 262 R CB -0.558 29.741 30.300 -0.002 0.000 0.884 262 R HN 0.236 nan 8.270 nan 0.000 0.447 263 I N 1.363 121.985 120.570 0.087 0.000 2.163 263 I HA -0.196 4.056 4.170 0.135 0.000 0.240 263 I C 1.883 178.071 176.117 0.118 0.000 1.081 263 I CA 1.765 63.121 61.300 0.093 0.000 1.353 263 I CB -0.458 37.575 38.000 0.056 0.000 1.054 263 I HN 0.237 nan 8.210 nan 0.000 0.407 264 T N 1.017 115.631 114.554 0.100 0.000 2.720 264 T HA -0.243 4.189 4.350 0.135 0.000 0.268 264 T C 1.709 176.471 174.700 0.103 0.000 1.037 264 T CA 1.688 63.849 62.100 0.102 0.000 1.144 264 T CB -0.553 68.341 68.868 0.043 0.000 0.864 264 T HN 0.265 nan 8.240 nan 0.000 0.444 265 F N 2.372 122.303 119.950 -0.032 0.000 2.102 265 F HA -0.118 4.488 4.527 0.133 0.000 0.298 265 F C 2.072 177.861 175.800 -0.019 0.000 1.105 265 F CA 1.353 59.322 58.000 -0.052 0.000 1.239 265 F CB -0.415 38.556 39.000 -0.048 0.000 0.991 265 F HN 0.013 nan 8.300 nan 0.000 0.474 266 D N -0.725 119.760 120.400 0.141 0.000 2.149 266 D HA -0.280 4.441 4.640 0.135 0.000 0.194 266 D C 1.939 178.241 176.300 0.004 0.000 1.001 266 D CA 1.804 55.853 54.000 0.081 0.000 0.849 266 D CB -0.585 40.320 40.800 0.174 0.000 0.939 266 D HN 0.452 nan 8.370 nan 0.000 0.449 267 Y N 1.187 121.428 120.300 -0.099 0.000 2.269 267 Y HA -0.077 4.552 4.550 0.133 0.000 0.294 267 Y C 2.308 178.100 175.900 -0.180 0.000 1.120 267 Y CA 1.448 59.485 58.100 -0.104 0.000 1.159 267 Y CB -0.399 38.024 38.460 -0.062 0.000 1.024 267 Y HN -0.140 nan 8.280 nan 0.000 0.532 268 T N 1.641 115.958 114.554 -0.395 0.000 2.770 268 T HA -0.147 4.284 4.350 0.135 0.000 0.263 268 T C 1.901 176.268 174.700 -0.556 0.000 1.039 268 T CA 1.234 63.024 62.100 -0.517 0.000 1.142 268 T CB -0.837 67.837 68.868 -0.323 0.000 0.868 268 T HN 0.349 nan 8.240 nan 0.000 0.435 269 L N 2.844 123.644 121.223 -0.705 0.000 1.997 269 L HA -0.146 4.276 4.340 0.135 0.000 0.227 269 L C -0.793 175.702 176.870 -0.625 0.000 1.087 269 L CA 2.187 56.556 54.840 -0.786 0.000 0.797 269 L CB -1.169 40.196 42.059 -1.157 0.000 0.902 269 L HN 0.187 nan 8.230 nan 0.000 0.441 270 P HA -0.098 nan 4.420 nan 0.000 0.237 270 P C 1.663 178.650 177.300 -0.522 0.000 1.178 270 P CA 1.337 63.958 63.100 -0.798 0.000 0.766 270 P CB 0.084 31.230 31.700 -0.923 0.000 0.876 271 L N -1.460 119.491 121.223 -0.452 0.000 2.269 271 L HA 0.140 4.561 4.340 0.135 0.000 0.200 271 L C 2.145 178.837 176.870 -0.297 0.000 1.069 271 L CA 0.691 55.316 54.840 -0.358 0.000 0.804 271 L CB -0.262 41.543 42.059 -0.423 0.000 0.987 271 L HN -0.221 nan 8.230 nan 0.000 0.468 272 V N -0.727 118.997 119.914 -0.316 0.000 3.398 272 V HA 0.207 4.409 4.120 0.135 0.000 0.298 272 V C 1.137 177.091 176.094 -0.234 0.000 1.496 272 V CA 0.211 62.364 62.300 -0.245 0.000 1.044 272 V CB 1.125 32.815 31.823 -0.220 0.000 0.880 272 V HN 0.236 nan 8.190 nan 0.000 0.443 273 L N -0.018 121.045 121.223 -0.267 0.000 2.766 273 L HA 0.397 4.818 4.340 0.135 0.000 0.242 273 L C 0.296 177.051 176.870 -0.191 0.000 1.136 273 L CA 0.230 54.939 54.840 -0.217 0.000 0.933 273 L CB 0.503 42.448 42.059 -0.189 0.000 1.241 273 L HN 0.154 nan 8.230 nan 0.000 0.522 274 L N -0.700 120.400 121.223 -0.204 0.000 2.379 274 L HA 0.334 4.755 4.340 0.135 0.000 0.269 274 L C -0.578 176.219 176.870 -0.121 0.000 1.084 274 L CA -0.631 54.151 54.840 -0.096 0.000 0.802 274 L CB 1.017 43.023 42.059 -0.089 0.000 1.175 274 L HN -0.093 nan 8.230 nan 0.000 0.448 275 Y N 1.601 121.969 120.300 0.113 0.000 2.320 275 Y HA 0.212 4.843 4.550 0.135 0.000 0.324 275 Y C -1.408 174.570 175.900 0.130 0.000 1.190 275 Y CA -1.710 56.469 58.100 0.132 0.000 1.215 275 Y CB 0.532 39.104 38.460 0.187 0.000 1.221 275 Y HN 0.416 nan 8.280 nan 0.000 0.486 276 P HA -0.240 nan 4.420 nan 0.000 0.217 276 P C 0.879 178.211 177.300 0.054 0.000 1.151 276 P CA 1.910 65.066 63.100 0.093 0.000 0.849 276 P CB -0.011 31.692 31.700 0.005 0.000 0.787 277 Y N -0.215 120.168 120.300 0.138 0.000 2.293 277 Y HA -0.102 4.528 4.550 0.134 0.000 0.291 277 Y C 2.089 178.074 175.900 0.143 0.000 1.137 277 Y CA 1.137 59.306 58.100 0.115 0.000 1.202 277 Y CB -0.888 37.626 38.460 0.091 0.000 0.990 277 Y HN 0.072 nan 8.280 nan 0.000 0.537 278 E N -0.100 120.308 120.200 0.346 0.000 2.511 278 E HA -0.134 4.297 4.350 0.135 0.000 0.196 278 E C 1.771 178.517 176.600 0.243 0.000 1.066 278 E CA 0.027 56.613 56.400 0.309 0.000 0.871 278 E CB 0.055 29.980 29.700 0.375 0.000 0.863 278 E HN 0.485 nan 8.360 nan 0.000 0.520 279 Q N 0.132 120.039 119.800 0.179 0.000 2.046 279 Q HA -0.104 4.318 4.340 0.135 0.000 0.200 279 Q C 2.259 178.362 176.000 0.171 0.000 0.975 279 Q CA 1.370 57.259 55.803 0.143 0.000 0.836 279 Q CB -0.394 28.388 28.738 0.074 0.000 0.896 279 Q HN 0.293 nan 8.270 nan 0.000 0.428 280 A N 0.991 123.892 122.820 0.136 0.000 1.972 280 A HA -0.257 4.144 4.320 0.135 0.000 0.219 280 A C 2.109 179.768 177.584 0.125 0.000 1.169 280 A CA 1.799 53.904 52.037 0.114 0.000 0.635 280 A CB -0.570 18.484 19.000 0.089 0.000 0.810 280 A HN 0.451 nan 8.150 nan 0.000 0.446 281 Q N -1.826 118.068 119.800 0.157 0.000 2.050 281 Q HA -0.243 4.178 4.340 0.135 0.000 0.202 281 Q C 1.959 178.054 176.000 0.157 0.000 0.980 281 Q CA 2.076 57.965 55.803 0.144 0.000 0.840 281 Q CB -0.385 28.456 28.738 0.171 0.000 0.898 281 Q HN 0.748 nan 8.270 nan 0.000 0.424 282 Y N 1.088 121.459 120.300 0.118 0.000 2.097 282 Y HA -0.256 4.375 4.550 0.135 0.000 0.282 282 Y C 2.052 177.998 175.900 0.076 0.000 1.152 282 Y CA 2.095 60.270 58.100 0.125 0.000 1.136 282 Y CB -0.052 38.469 38.460 0.102 0.000 0.975 282 Y HN 0.008 nan 8.280 nan 0.000 0.498 283 K N 0.162 120.639 120.400 0.128 0.000 2.020 283 K HA -0.252 4.149 4.320 0.135 0.000 0.212 283 K C 2.148 178.712 176.600 -0.059 0.000 1.050 283 K CA 2.246 58.548 56.287 0.024 0.000 0.929 283 K CB -0.210 32.341 32.500 0.086 0.000 0.714 283 K HN 0.324 nan 8.250 nan 0.000 0.443 284 K N 0.322 120.711 120.400 -0.019 0.000 2.097 284 K HA -0.100 4.301 4.320 0.135 0.000 0.205 284 K C 2.101 178.662 176.600 -0.066 0.000 1.050 284 K CA 1.013 57.284 56.287 -0.028 0.000 0.938 284 K CB -0.052 32.448 32.500 0.000 0.000 0.718 284 K HN -0.043 nan 8.250 nan 0.000 0.442 285 V N 1.427 121.284 119.914 -0.096 0.000 2.307 285 V HA -0.237 3.965 4.120 0.135 0.000 0.245 285 V C 2.497 178.501 176.094 -0.151 0.000 1.045 285 V CA 2.392 64.621 62.300 -0.117 0.000 1.024 285 V CB -0.575 31.177 31.823 -0.118 0.000 0.651 285 V HN 0.566 nan 8.190 nan 0.000 0.449 286 T N -3.269 111.126 114.554 -0.265 0.000 2.995 286 T HA -0.136 4.295 4.350 0.135 0.000 0.269 286 T C 1.965 176.584 174.700 -0.136 0.000 1.091 286 T CA 1.433 63.388 62.100 -0.242 0.000 1.128 286 T CB -0.253 68.357 68.868 -0.430 0.000 0.891 286 T HN 0.362 nan 8.240 nan 0.000 0.492 287 S N 0.480 116.111 115.700 -0.114 0.000 2.402 287 S HA 0.098 4.649 4.470 0.135 0.000 0.229 287 S C 1.193 175.766 174.600 -0.045 0.000 1.021 287 S CA 0.344 58.506 58.200 -0.063 0.000 0.974 287 S CB -0.374 62.798 63.200 -0.046 0.000 0.800 287 S HN 0.553 nan 8.310 nan 0.000 0.484 441 F N 1.957 121.886 119.950 -0.034 0.000 2.708 441 F HA 0.254 4.871 4.527 0.150 0.000 0.300 441 F C -0.387 175.398 175.800 -0.024 0.000 1.118 441 F CA -0.168 57.817 58.000 -0.025 0.000 1.307 441 F CB 0.776 39.764 39.000 -0.020 0.000 0.986 441 F HN -0.164 nan 8.300 nan 0.000 0.522 442 D N 0.213 120.658 120.400 0.075 0.000 2.873 442 D HA -0.149 4.572 4.640 0.135 0.000 0.228 442 D C 0.364 176.693 176.300 0.050 0.000 1.122 442 D CA 0.468 54.493 54.000 0.042 0.000 0.758 442 D CB -0.868 39.956 40.800 0.040 0.000 1.094 442 D HN 0.265 nan 8.370 nan 0.000 0.434 443 Q N -0.342 119.494 119.800 0.060 0.000 2.179 443 Q HA 0.502 4.924 4.340 0.135 0.000 0.174 443 Q C -1.907 174.104 176.000 0.018 0.000 1.044 443 Q CA -0.888 54.945 55.803 0.050 0.000 1.105 443 Q CB -0.147 28.638 28.738 0.078 0.000 1.213 443 Q HN 0.149 nan 8.270 nan 0.000 0.574 444 P HA 0.269 nan 4.420 nan 0.000 0.287 444 P C -2.468 174.839 177.300 0.012 0.000 1.307 444 P CA -1.353 61.748 63.100 0.001 0.000 0.777 444 P CB -0.009 31.693 31.700 0.002 0.000 0.883 445 P HA 0.092 nan 4.420 nan 0.000 0.263 445 P C -2.428 174.925 177.300 0.088 0.000 1.175 445 P CA -0.644 62.461 63.100 0.009 0.000 0.761 445 P CB -0.887 30.815 31.700 0.003 0.000 0.794 446 P HA 0.176 nan 4.420 nan 0.000 0.275 446 P C -1.932 175.559 177.300 0.318 0.000 1.228 446 P CA -1.710 61.526 63.100 0.228 0.000 0.786 446 P CB -0.352 31.509 31.700 0.268 0.000 0.927 447 P HA -0.211 nan 4.420 nan 0.000 0.218 447 P C 1.286 178.947 177.300 0.601 0.000 1.150 447 P CA 1.759 65.124 63.100 0.442 0.000 0.841 447 P CB -0.238 31.550 31.700 0.148 0.000 0.784 448 S N -2.370 113.618 115.700 0.480 0.000 2.399 448 S HA -0.156 4.396 4.470 0.135 0.000 0.231 448 S C 1.396 176.026 174.600 0.051 0.000 1.022 448 S CA 1.121 59.469 58.200 0.246 0.000 0.983 448 S CB -0.945 62.318 63.200 0.104 0.000 0.803 448 S HN 0.285 nan 8.310 nan 0.000 0.480 449 Y N 0.148 120.540 120.300 0.154 0.000 2.490 449 Y HA 0.347 4.896 4.550 -0.002 0.000 0.281 449 Y C 1.554 177.495 175.900 0.068 0.000 1.174 449 Y CA 0.050 58.202 58.100 0.086 0.000 1.295 449 Y CB -0.069 38.428 38.460 0.061 0.000 1.062 449 Y HN 0.231 nan 8.280 nan 0.000 0.522 450 I N -2.733 117.978 120.570 0.235 0.000 3.565 450 I HA -0.008 4.243 4.170 0.135 0.000 0.287 450 I C -0.128 175.946 176.117 -0.072 0.000 1.193 450 I CA 0.016 61.353 61.300 0.062 0.000 1.402 450 I CB 0.247 38.267 38.000 0.034 0.000 1.284 450 I HN -0.172 nan 8.210 nan 0.000 0.454 451 Y N 0.843 121.197 120.300 0.090 0.000 2.374 451 Y HA 0.591 5.220 4.550 0.132 0.000 0.322 451 Y C 0.894 176.793 175.900 -0.002 0.000 1.275 451 Y CA -0.296 57.840 58.100 0.060 0.000 1.307 451 Y CB 0.761 39.322 38.460 0.168 0.000 1.282 451 Y HN -0.087 nan 8.280 nan 0.000 0.509 452 G N -0.451 108.464 108.800 0.191 0.000 3.257 452 G HA2 0.455 4.496 3.960 0.135 0.000 0.205 452 G HA3 0.455 4.496 3.960 0.135 0.000 0.205 452 G C 0.532 175.451 174.900 0.032 0.000 1.234 452 G CA -0.297 44.829 45.100 0.044 0.000 0.918 452 G HN 0.718 nan 8.290 nan 0.000 0.602 453 A N -1.013 121.755 122.820 -0.087 0.000 1.972 453 A HA -0.040 4.361 4.320 0.135 0.000 0.219 453 A C 2.283 179.952 177.584 0.141 0.000 1.169 453 A CA 2.294 54.217 52.037 -0.189 0.000 0.635 453 A CB -0.529 18.021 19.000 -0.749 0.000 0.810 453 A HN 0.495 nan 8.150 nan 0.000 0.446 454 Q N -0.624 119.316 119.800 0.234 0.000 2.061 454 Q HA -0.179 4.242 4.340 0.135 0.000 0.204 454 Q C 1.847 177.975 176.000 0.212 0.000 0.984 454 Q CA 2.334 58.340 55.803 0.339 0.000 0.846 454 Q CB -0.470 28.389 28.738 0.201 0.000 0.902 454 Q HN 0.875 nan 8.270 nan 0.000 0.421 455 H N -1.006 118.250 119.070 0.311 0.000 2.415 455 H HA 0.027 4.665 4.556 0.137 0.000 0.297 455 H C 1.581 177.113 175.328 0.340 0.000 1.048 455 H CA 0.686 56.942 56.048 0.346 0.000 1.365 455 H CB -0.125 29.899 29.762 0.435 0.000 1.421 455 H HN 0.103 nan 8.280 nan 0.000 0.533 456 L N 0.547 121.908 121.223 0.230 0.000 2.043 456 L HA -0.158 4.263 4.340 0.135 0.000 0.212 456 L C 2.001 179.092 176.870 0.367 0.000 1.075 456 L CA 1.380 56.276 54.840 0.094 0.000 0.752 456 L CB -0.716 41.333 42.059 -0.018 0.000 0.891 456 L HN 0.292 nan 8.230 nan 0.000 0.432 457 L N -0.427 121.026 121.223 0.384 0.000 2.093 457 L HA -0.131 4.290 4.340 0.135 0.000 0.208 457 L C 2.667 179.752 176.870 0.358 0.000 1.085 457 L CA 1.498 56.588 54.840 0.416 0.000 0.755 457 L CB -0.702 41.554 42.059 0.329 0.000 0.904 457 L HN 0.273 nan 8.230 nan 0.000 0.435 458 R N -0.675 119.982 120.500 0.263 0.000 2.091 458 R HA -0.202 4.220 4.340 0.135 0.000 0.238 458 R C 2.178 178.556 176.300 0.129 0.000 1.136 458 R CA 1.670 57.868 56.100 0.164 0.000 0.959 458 R CB -1.183 29.185 30.300 0.113 0.000 0.856 458 R HN 0.343 nan 8.270 nan 0.000 0.437 459 L N 0.683 121.993 121.223 0.146 0.000 2.081 459 L HA -0.157 4.264 4.340 0.135 0.000 0.212 459 L C 1.880 178.658 176.870 -0.155 0.000 1.080 459 L CA 1.668 56.496 54.840 -0.019 0.000 0.754 459 L CB -0.495 41.545 42.059 -0.031 0.000 0.893 459 L HN -0.012 nan 8.230 nan 0.000 0.433 460 F N -1.806 118.135 119.950 -0.016 0.000 2.451 460 F HA -0.134 4.473 4.527 0.132 0.000 0.299 460 F C 2.225 177.992 175.800 -0.056 0.000 1.101 460 F CA 0.961 58.918 58.000 -0.071 0.000 1.436 460 F CB -0.572 38.411 39.000 -0.027 0.000 1.074 460 F HN -0.080 nan 8.300 nan 0.000 0.553 461 V N -0.464 119.514 119.914 0.108 0.000 2.407 461 V HA -0.173 4.028 4.120 0.135 0.000 0.245 461 V C 2.298 178.389 176.094 -0.006 0.000 1.041 461 V CA 1.472 63.801 62.300 0.050 0.000 1.040 461 V CB -0.273 31.575 31.823 0.043 0.000 0.671 461 V HN 0.160 nan 8.190 nan 0.000 0.455 462 K N -0.516 119.859 120.400 -0.043 0.000 2.305 462 K HA 0.101 4.502 4.320 0.135 0.000 0.199 462 K C 1.983 178.532 176.600 -0.085 0.000 1.047 462 K CA 0.439 56.685 56.287 -0.067 0.000 0.976 462 K CB -0.277 32.169 32.500 -0.090 0.000 0.765 462 K HN 0.255 nan 8.250 nan 0.000 0.474 463 L N 2.125 123.265 121.223 -0.139 0.000 2.021 463 L HA -0.195 4.226 4.340 0.135 0.000 0.215 463 L C -0.943 175.866 176.870 -0.100 0.000 1.074 463 L CA 2.190 56.915 54.840 -0.191 0.000 0.760 463 L CB -1.120 40.696 42.059 -0.405 0.000 0.889 463 L HN 0.103 nan 8.230 nan 0.000 0.433 464 P HA -0.245 nan 4.420 nan 0.000 0.215 464 P C 1.266 178.569 177.300 0.005 0.000 1.157 464 P CA 2.163 65.254 63.100 -0.014 0.000 0.874 464 P CB -0.160 31.543 31.700 0.004 0.000 0.790 465 E N 0.125 120.323 120.200 -0.002 0.000 2.110 465 E HA -0.142 4.290 4.350 0.135 0.000 0.193 465 E C 2.200 178.813 176.600 0.021 0.000 0.988 465 E CA 0.983 57.389 56.400 0.009 0.000 0.804 465 E CB -1.295 28.404 29.700 -0.003 0.000 0.745 465 E HN 0.215 nan 8.360 nan 0.000 0.458 466 I N 0.983 121.559 120.570 0.011 0.000 2.179 466 I HA -0.250 4.002 4.170 0.135 0.000 0.242 466 I C 2.453 178.626 176.117 0.094 0.000 1.088 466 I CA 1.110 62.432 61.300 0.037 0.000 1.357 466 I CB -0.325 37.684 38.000 0.014 0.000 1.051 466 I HN 0.124 nan 8.210 nan 0.000 0.409 467 L N 0.635 121.918 121.223 0.100 0.000 2.275 467 L HA -0.092 4.329 4.340 0.135 0.000 0.215 467 L C 2.622 179.626 176.870 0.223 0.000 1.119 467 L CA 1.165 56.126 54.840 0.202 0.000 0.790 467 L CB -0.939 41.155 42.059 0.058 0.000 0.919 467 L HN 0.320 nan 8.230 nan 0.000 0.443 468 G N 0.048 108.923 108.800 0.125 0.000 2.408 468 G HA2 -0.212 3.830 3.960 0.135 0.000 0.217 468 G HA3 -0.212 3.830 3.960 0.135 0.000 0.217 468 G C 1.687 176.650 174.900 0.105 0.000 1.150 468 G CA 0.363 45.529 45.100 0.109 0.000 0.776 468 G HN 0.312 nan 8.290 nan 0.000 0.542 469 K N -0.228 120.227 120.400 0.090 0.000 2.288 469 K HA 0.129 4.530 4.320 0.135 0.000 0.201 469 K C 0.716 177.345 176.600 0.048 0.000 1.048 469 K CA 0.334 56.657 56.287 0.061 0.000 0.956 469 K CB -0.018 32.511 32.500 0.048 0.000 0.746 469 K HN 0.396 nan 8.250 nan 0.000 0.461 470 M N 1.237 120.881 119.600 0.074 0.000 2.113 470 M HA 0.165 4.727 4.480 0.135 0.000 0.352 470 M C -0.357 175.929 176.300 -0.023 0.000 1.170 470 M CA -0.593 54.692 55.300 -0.026 0.000 1.053 470 M CB 1.583 34.126 32.600 -0.095 0.000 1.601 470 M HN -0.181 nan 8.290 nan 0.000 0.459 471 S N 2.710 118.368 115.700 -0.071 0.000 2.416 471 S HA 0.423 4.975 4.470 0.135 0.000 0.302 471 S C -0.586 173.978 174.600 -0.060 0.000 1.120 471 S CA -0.606 57.591 58.200 -0.006 0.000 1.067 471 S CB -0.681 62.518 63.200 -0.001 0.000 1.057 471 S HN 0.479 nan 8.310 nan 0.000 0.518 472 F N 2.769 122.731 119.950 0.021 0.000 2.389 472 F HA 0.363 4.970 4.527 0.134 0.000 0.337 472 F C 1.494 177.305 175.800 0.018 0.000 1.112 472 F CA -0.301 57.712 58.000 0.021 0.000 1.192 472 F CB 1.049 40.068 39.000 0.032 0.000 1.185 472 F HN 0.717 nan 8.300 nan 0.000 0.552 473 S N 1.908 117.724 115.700 0.192 0.000 2.585 473 S HA 0.099 4.650 4.470 0.135 0.000 0.273 473 S C 1.004 175.685 174.600 0.134 0.000 1.339 473 S CA -0.802 57.472 58.200 0.123 0.000 1.028 473 S CB 1.033 64.281 63.200 0.079 0.000 0.906 473 S HN 0.656 nan 8.310 nan 0.000 0.528 474 E N 2.143 122.396 120.200 0.088 0.000 2.049 474 E HA -0.179 4.252 4.350 0.135 0.000 0.198 474 E C 1.899 178.536 176.600 0.063 0.000 1.007 474 E CA 1.614 58.056 56.400 0.070 0.000 0.809 474 E CB -0.358 29.372 29.700 0.051 0.000 0.749 474 E HN 0.741 nan 8.360 nan 0.000 0.450 475 K N 0.460 120.895 120.400 0.058 0.000 2.057 475 K HA -0.077 4.325 4.320 0.135 0.000 0.207 475 K C 1.970 178.603 176.600 0.055 0.000 1.049 475 K CA 0.977 57.294 56.287 0.049 0.000 0.931 475 K CB -0.136 32.389 32.500 0.042 0.000 0.714 475 K HN 0.142 nan 8.250 nan 0.000 0.440 476 N N 0.849 119.597 118.700 0.081 0.000 2.300 476 N HA -0.115 4.707 4.740 0.135 0.000 0.179 476 N C 1.848 177.395 175.510 0.061 0.000 1.016 476 N CA 0.575 53.682 53.050 0.096 0.000 0.876 476 N CB 0.022 38.606 38.487 0.162 0.000 0.979 476 N HN 0.041 nan 8.380 nan 0.000 0.432 477 L N 2.219 123.475 121.223 0.054 0.000 2.027 477 L HA -0.081 4.340 4.340 0.135 0.000 0.206 477 L C 2.087 178.909 176.870 -0.080 0.000 1.074 477 L CA 1.715 56.497 54.840 -0.097 0.000 0.745 477 L CB -0.388 41.641 42.059 -0.051 0.000 0.898 477 L HN -0.089 nan 8.230 nan 0.000 0.433 478 K N -0.564 119.828 120.400 -0.013 0.000 2.032 478 K HA -0.170 4.231 4.320 0.135 0.000 0.209 478 K C 2.067 178.666 176.600 -0.001 0.000 1.048 478 K CA 1.479 57.767 56.287 0.001 0.000 0.927 478 K CB -0.414 32.098 32.500 0.020 0.000 0.712 478 K HN 0.505 nan 8.250 nan 0.000 0.441 479 A N 1.211 124.037 122.820 0.010 0.000 1.933 479 A HA -0.169 4.232 4.320 0.135 0.000 0.218 479 A C 2.077 179.687 177.584 0.044 0.000 1.175 479 A CA 1.252 53.319 52.037 0.050 0.000 0.628 479 A CB -0.464 18.573 19.000 0.062 0.000 0.814 479 A HN 0.275 nan 8.150 nan 0.000 0.444 480 L N -0.397 120.763 121.223 -0.105 0.000 2.027 480 L HA -0.044 4.378 4.340 0.135 0.000 0.206 480 L C 2.286 178.856 176.870 -0.500 0.000 1.074 480 L CA 1.598 56.234 54.840 -0.340 0.000 0.745 480 L CB -0.409 41.416 42.059 -0.390 0.000 0.898 480 L HN 0.379 nan 8.230 nan 0.000 0.433 481 L N -0.490 120.613 121.223 -0.201 0.000 2.079 481 L HA -0.240 4.181 4.340 0.135 0.000 0.210 481 L C 2.599 179.505 176.870 0.059 0.000 1.081 481 L CA 1.479 56.340 54.840 0.035 0.000 0.752 481 L CB -0.676 41.437 42.059 0.090 0.000 0.896 481 L HN 0.247 nan 8.230 nan 0.000 0.433 482 K N -0.779 119.625 120.400 0.008 0.000 2.103 482 K HA -0.207 4.194 4.320 0.135 0.000 0.207 482 K C 2.011 178.607 176.600 -0.007 0.000 1.048 482 K CA 1.566 57.860 56.287 0.012 0.000 0.930 482 K CB -0.273 32.215 32.500 -0.020 0.000 0.716 482 K HN 0.378 nan 8.250 nan 0.000 0.444 483 H N -0.959 118.064 119.070 -0.078 0.000 2.491 483 H HA -0.050 4.587 4.556 0.135 0.000 0.290 483 H C 1.498 176.854 175.328 0.045 0.000 1.050 483 H CA 1.233 57.252 56.048 -0.049 0.000 1.309 483 H CB 0.116 29.751 29.762 -0.212 0.000 1.392 483 H HN 0.093 nan 8.280 nan 0.000 0.554 484 F N 0.358 120.462 119.950 0.257 0.000 2.187 484 F HA -0.075 4.531 4.527 0.133 0.000 0.295 484 F C 1.948 177.878 175.800 0.216 0.000 1.091 484 F CA 0.770 58.948 58.000 0.297 0.000 1.308 484 F CB -0.653 38.549 39.000 0.337 0.000 1.030 484 F HN 0.092 nan 8.300 nan 0.000 0.487 485 D N 0.499 121.098 120.400 0.331 0.000 2.106 485 D HA -0.183 4.538 4.640 0.135 0.000 0.191 485 D C 2.487 178.907 176.300 0.199 0.000 0.997 485 D CA 1.263 55.383 54.000 0.201 0.000 0.834 485 D CB -0.578 40.307 40.800 0.141 0.000 0.956 485 D HN 0.150 nan 8.370 nan 0.000 0.448 486 L N -0.517 120.848 121.223 0.237 0.000 2.012 486 L HA -0.178 4.243 4.340 0.135 0.000 0.210 486 L C 2.293 179.414 176.870 0.418 0.000 1.073 486 L CA 0.915 55.950 54.840 0.324 0.000 0.748 486 L CB -0.448 41.836 42.059 0.373 0.000 0.891 486 L HN 0.050 nan 8.230 nan 0.000 0.431 487 F N 0.540 120.574 119.950 0.140 0.000 2.171 487 F HA -0.195 4.411 4.527 0.132 0.000 0.300 487 F C 2.187 177.992 175.800 0.008 0.000 1.090 487 F CA 1.412 59.313 58.000 -0.164 0.000 1.293 487 F CB -0.135 38.663 39.000 -0.337 0.000 1.013 487 F HN -0.121 nan 8.300 nan 0.000 0.486 488 L N -0.255 120.939 121.223 -0.047 0.000 2.093 488 L HA -0.157 4.264 4.340 0.135 0.000 0.208 488 L C 2.685 179.508 176.870 -0.079 0.000 1.085 488 L CA 1.066 55.779 54.840 -0.211 0.000 0.755 488 L CB -0.569 41.381 42.059 -0.182 0.000 0.904 488 L HN 0.003 nan 8.230 nan 0.000 0.435 489 R N -0.608 119.926 120.500 0.056 0.000 2.073 489 R HA -0.214 4.207 4.340 0.135 0.000 0.234 489 R C 2.318 178.716 176.300 0.163 0.000 1.134 489 R CA 1.882 58.044 56.100 0.102 0.000 0.952 489 R CB -0.642 29.751 30.300 0.155 0.000 0.850 489 R HN 0.239 nan 8.270 nan 0.000 0.433 490 F N 1.446 121.471 119.950 0.126 0.000 2.126 490 F HA -0.225 4.380 4.527 0.132 0.000 0.299 490 F C 1.964 177.876 175.800 0.187 0.000 1.096 490 F CA 1.283 59.430 58.000 0.244 0.000 1.255 490 F CB -0.278 38.952 39.000 0.383 0.000 0.997 490 F HN -0.092 nan 8.300 nan 0.000 0.479 491 L N 0.443 121.562 121.223 -0.174 0.000 2.083 491 L HA -0.046 4.375 4.340 0.135 0.000 0.209 491 L C 2.589 179.495 176.870 0.059 0.000 1.083 491 L CA 1.874 56.592 54.840 -0.205 0.000 0.752 491 L CB -1.467 40.376 42.059 -0.360 0.000 0.899 491 L HN 0.265 nan 8.230 nan 0.000 0.433 492 A N -1.380 121.441 122.820 0.001 0.000 1.897 492 A HA -0.203 4.198 4.320 0.135 0.000 0.215 492 A C 2.300 179.879 177.584 -0.008 0.000 1.181 492 A CA 1.366 53.408 52.037 0.008 0.000 0.620 492 A CB -0.526 18.444 19.000 -0.049 0.000 0.821 492 A HN 0.472 nan 8.150 nan 0.000 0.443 493 E N -1.477 118.675 120.200 -0.081 0.000 2.160 493 E HA -0.190 4.242 4.350 0.135 0.000 0.195 493 E C 0.146 176.432 176.600 -0.522 0.000 0.991 493 E CA 1.144 57.367 56.400 -0.294 0.000 0.810 493 E CB -0.101 29.395 29.700 -0.339 0.000 0.742 493 E HN 0.770 nan 8.360 nan 0.000 0.466 494 Y N -0.726 119.493 120.300 -0.135 0.000 2.734 494 Y HA 0.112 4.746 4.550 0.140 0.000 0.278 494 Y C 1.316 177.168 175.900 -0.080 0.000 1.108 494 Y CA -0.329 57.633 58.100 -0.230 0.000 1.211 494 Y CB -0.025 38.099 38.460 -0.560 0.000 1.182 494 Y HN 0.188 nan 8.280 nan 0.000 0.547 495 H N 0.452 119.593 119.070 0.119 0.000 2.387 495 H HA -0.171 4.467 4.556 0.136 0.000 0.299 495 H C 0.676 176.178 175.328 0.290 0.000 1.099 495 H CA 2.210 58.446 56.048 0.313 0.000 1.315 495 H CB 0.276 30.120 29.762 0.136 0.000 1.380 495 H HN 0.335 nan 8.280 nan 0.000 0.513 496 D N 0.542 120.873 120.400 -0.115 0.000 2.144 496 D HA -0.114 4.607 4.640 0.135 0.000 0.199 496 D C 1.857 178.067 176.300 -0.150 0.000 0.984 496 D CA 1.100 54.993 54.000 -0.178 0.000 0.834 496 D CB -0.231 40.540 40.800 -0.047 0.000 0.955 496 D HN 0.524 nan 8.370 nan 0.000 0.465 497 D N -0.596 119.692 120.400 -0.187 0.000 2.137 497 D HA -0.069 4.652 4.640 0.135 0.000 0.202 497 D C 1.878 177.997 176.300 -0.301 0.000 0.970 497 D CA 0.481 54.311 54.000 -0.284 0.000 0.837 497 D CB -0.265 40.276 40.800 -0.431 0.000 0.981 497 D HN 0.214 nan 8.370 nan 0.000 0.475 498 F N -0.021 119.813 119.950 -0.194 0.000 2.325 498 F HA 0.045 4.650 4.527 0.130 0.000 0.299 498 F C 0.954 176.363 175.800 -0.651 0.000 1.090 498 F CA 0.429 58.165 58.000 -0.440 0.000 1.392 498 F CB -0.273 38.372 39.000 -0.592 0.000 1.053 498 F HN -0.177 nan 8.300 nan 0.000 0.521 499 F N 1.615 121.573 119.950 0.013 0.000 2.449 499 F HA 0.355 4.967 4.527 0.142 0.000 0.329 499 F C -2.306 173.463 175.800 -0.050 0.000 1.245 499 F CA -2.741 55.253 58.000 -0.009 0.000 1.193 499 F CB -0.333 38.649 39.000 -0.030 0.000 1.425 499 F HN -0.258 nan 8.300 nan 0.000 0.544 500 P HA 0.124 nan 4.420 nan 0.000 0.278 500 P C 0.451 177.837 177.300 0.143 0.000 1.238 500 P CA -0.143 63.000 63.100 0.070 0.000 0.794 500 P CB 1.408 33.120 31.700 0.020 0.000 0.955 501 E N 1.137 121.411 120.200 0.124 0.000 2.153 501 E HA -0.116 4.315 4.350 0.135 0.000 0.194 501 E C 1.635 178.309 176.600 0.123 0.000 0.988 501 E CA 1.544 58.015 56.400 0.118 0.000 0.811 501 E CB -0.483 29.270 29.700 0.089 0.000 0.746 501 E HN 0.581 nan 8.360 nan 0.000 0.466 502 S N 0.839 116.586 115.700 0.078 0.000 2.595 502 S HA 0.062 4.614 4.470 0.135 0.000 0.235 502 S C 1.983 176.598 174.600 0.026 0.000 0.974 502 S CA 0.620 58.849 58.200 0.049 0.000 0.942 502 S CB -0.108 63.107 63.200 0.025 0.000 0.766 502 S HN 0.254 nan 8.310 nan 0.000 0.536 503 A N -0.073 122.761 122.820 0.023 0.000 2.172 503 A HA 0.210 4.611 4.320 0.135 0.000 0.216 503 A C 0.191 177.586 177.584 -0.315 0.000 1.154 503 A CA 0.422 52.367 52.037 -0.154 0.000 0.701 503 A CB -0.474 18.387 19.000 -0.231 0.000 0.789 503 A HN 0.631 nan 8.150 nan 0.000 0.465 504 Y N -1.849 118.386 120.300 -0.108 0.000 2.409 504 Y HA 0.576 5.210 4.550 0.141 0.000 0.339 504 Y C 0.131 175.987 175.900 -0.074 0.000 1.033 504 Y CA -0.937 57.090 58.100 -0.122 0.000 1.094 504 Y CB 1.728 40.004 38.460 -0.306 0.000 1.210 504 Y HN -0.097 nan 8.280 nan 0.000 0.456 505 V N 0.686 120.660 119.914 0.099 0.000 3.158 505 V HA 0.902 5.103 4.120 0.135 0.000 0.311 505 V C -0.774 175.365 176.094 0.074 0.000 1.181 505 V CA -1.256 61.083 62.300 0.065 0.000 1.054 505 V CB 2.080 33.923 31.823 0.034 0.000 1.085 505 V HN 0.775 nan 8.190 nan 0.000 0.446 506 A N 1.071 123.924 122.820 0.055 0.000 3.422 506 A HA 0.862 5.263 4.320 0.135 0.000 0.271 506 A C 0.034 177.642 177.584 0.040 0.000 1.104 506 A CA 0.367 52.435 52.037 0.051 0.000 0.899 506 A CB 0.161 19.189 19.000 0.046 0.000 1.309 506 A HN 2.583 nan 8.150 nan 0.000 0.580 507 A N 0.000 122.844 122.820 0.040 0.000 2.254 507 A HA 0.000 4.401 4.320 0.135 0.000 0.244 507 A CA 0.000 52.057 52.037 0.033 0.000 0.836 507 A CB 0.000 19.020 19.000 0.034 0.000 0.831 507 A HN 0.000 nan 8.150 nan 0.000 0.486