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 2znp_1_B DATA FIRST_RESID 205 DATA SEQUENCE MPQVADLKAF SKHIYNAYLK NFNMTKKKAR SILTGXXXHT APFVIHDIET DATA SEQUENCE LWQAEKGLVW XXXXXXLPPY KEISVHVFYR CQCTTVETVR ELTEFAKSIP DATA SEQUENCE SFSSLFLNDQ VTLLKYGVHE AIFAMLASIV NKDGLLVANG SGFVTREFLR DATA SEQUENCE SLRKPFSDII EPKFEFAVKF NALELDDSDL ALFIAAIILC GDRPGLMNVP DATA SEQUENCE RVEAIQDTIL RALEFHLQAN HPDAQYLFPK LLQKMADLRQ LVTEHAQMMQ DATA SEQUENCE RIKKTETETS LHPLLQEIYK D 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 205 M HA 0.000 nan 4.480 nan 0.000 0.227 205 M C 0.000 176.284 176.300 -0.026 0.000 1.140 205 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 205 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 206 P HA -0.171 nan 4.420 nan 0.000 0.216 206 P C 0.907 178.217 177.300 0.016 0.000 1.150 206 P CA 1.627 64.730 63.100 0.005 0.000 0.843 206 P CB 0.225 31.930 31.700 0.008 0.000 0.787 207 Q N -0.563 119.259 119.800 0.036 0.000 1.969 207 Q HA -0.106 4.234 4.340 0.001 0.000 0.198 207 Q C 2.081 178.128 176.000 0.078 0.000 0.978 207 Q CA 1.179 57.035 55.803 0.087 0.000 0.830 207 Q CB -0.919 27.919 28.738 0.167 0.000 0.896 207 Q HN -0.082 nan 8.270 nan 0.000 0.431 208 V N 1.117 121.010 119.914 -0.035 0.000 2.636 208 V HA -0.332 3.788 4.120 0.001 0.000 0.258 208 V C 1.954 177.977 176.094 -0.118 0.000 1.092 208 V CA 1.938 64.065 62.300 -0.288 0.000 1.110 208 V CB -0.772 30.757 31.823 -0.490 0.000 0.685 208 V HN 0.551 nan 8.190 nan 0.000 0.481 209 A N 1.126 123.920 122.820 -0.043 0.000 1.824 209 A HA -0.218 4.102 4.320 0.001 0.000 0.215 209 A C 1.858 179.464 177.584 0.038 0.000 1.244 209 A CA 1.629 53.662 52.037 -0.006 0.000 0.604 209 A CB -1.115 17.884 19.000 -0.001 0.000 0.900 209 A HN 0.759 nan 8.150 nan 0.000 0.455 210 D N -1.011 119.418 120.400 0.048 0.000 2.354 210 D HA -0.101 4.539 4.640 0.001 0.000 0.216 210 D C 1.358 177.736 176.300 0.130 0.000 0.970 210 D CA 0.872 54.918 54.000 0.077 0.000 0.905 210 D CB -0.082 40.746 40.800 0.047 0.000 0.903 210 D HN 0.221 nan 8.370 nan 0.000 0.508 211 L N 0.257 121.559 121.223 0.131 0.000 2.145 211 L HA 0.121 4.461 4.340 0.001 0.000 0.201 211 L C 2.315 179.341 176.870 0.260 0.000 1.075 211 L CA 1.267 56.233 54.840 0.211 0.000 0.773 211 L CB -0.732 41.489 42.059 0.269 0.000 0.936 211 L HN -0.046 nan 8.230 nan 0.000 0.451 212 K N -0.708 119.796 120.400 0.174 0.000 2.103 212 K HA -0.169 4.152 4.320 0.001 0.000 0.207 212 K C 1.951 178.660 176.600 0.182 0.000 1.048 212 K CA 1.305 57.693 56.287 0.168 0.000 0.930 212 K CB 0.017 32.572 32.500 0.092 0.000 0.716 212 K HN 0.326 nan 8.250 nan 0.000 0.444 213 A N 0.501 123.425 122.820 0.174 0.000 1.854 213 A HA -0.125 4.195 4.320 0.001 0.000 0.214 213 A C 1.939 179.656 177.584 0.221 0.000 1.192 213 A CA 1.037 53.177 52.037 0.172 0.000 0.611 213 A CB -0.807 18.280 19.000 0.145 0.000 0.832 213 A HN 0.469 nan 8.150 nan 0.000 0.442 214 F N 0.991 120.998 119.950 0.094 0.000 2.192 214 F HA -0.193 4.334 4.527 0.001 0.000 0.301 214 F C 2.627 178.494 175.800 0.111 0.000 1.079 214 F CA 1.764 59.807 58.000 0.073 0.000 1.303 214 F CB -0.096 38.931 39.000 0.045 0.000 1.024 214 F HN 0.258 nan 8.300 nan 0.000 0.494 215 S N -0.009 115.851 115.700 0.266 0.000 2.345 215 S HA -0.226 4.244 4.470 0.001 0.000 0.219 215 S C 2.278 176.940 174.600 0.102 0.000 1.031 215 S CA 1.495 59.787 58.200 0.153 0.000 0.984 215 S CB -0.544 62.755 63.200 0.166 0.000 0.874 215 S HN 0.520 nan 8.310 nan 0.000 0.451 216 K N -0.257 120.234 120.400 0.151 0.000 2.044 216 K HA -0.264 4.056 4.320 0.001 0.000 0.210 216 K C 2.118 178.807 176.600 0.148 0.000 1.049 216 K CA 2.049 58.443 56.287 0.177 0.000 0.927 216 K CB -0.557 32.032 32.500 0.149 0.000 0.713 216 K HN 0.686 nan 8.250 nan 0.000 0.443 217 H N 0.292 119.359 119.070 -0.005 0.000 2.289 217 H HA -0.143 4.413 4.556 0.000 0.000 0.296 217 H C 2.024 177.310 175.328 -0.070 0.000 1.091 217 H CA 2.546 58.555 56.048 -0.065 0.000 1.274 217 H CB -0.084 29.597 29.762 -0.135 0.000 1.364 217 H HN 0.211 nan 8.280 nan 0.000 0.490 218 I N -0.237 120.409 120.570 0.128 0.000 2.208 218 I HA -0.305 3.865 4.170 0.001 0.000 0.245 218 I C 2.119 178.431 176.117 0.325 0.000 1.097 218 I CA 1.204 62.580 61.300 0.126 0.000 1.363 218 I CB -0.424 37.571 38.000 -0.008 0.000 1.051 218 I HN 0.402 nan 8.210 nan 0.000 0.413 219 Y N 2.269 122.621 120.300 0.086 0.000 2.274 219 Y HA -0.191 4.360 4.550 0.001 0.000 0.290 219 Y C 2.182 178.154 175.900 0.121 0.000 1.145 219 Y CA 1.295 59.438 58.100 0.072 0.000 1.203 219 Y CB -0.592 37.855 38.460 -0.023 0.000 0.984 219 Y HN 0.240 nan 8.280 nan 0.000 0.533 220 N N -0.069 118.642 118.700 0.018 0.000 2.463 220 N HA 0.029 4.769 4.740 0.001 0.000 0.181 220 N C 1.664 177.147 175.510 -0.046 0.000 1.078 220 N CA 0.896 53.872 53.050 -0.124 0.000 0.902 220 N CB -0.065 38.312 38.487 -0.184 0.000 0.970 220 N HN 0.443 nan 8.380 nan 0.000 0.451 221 A N -0.648 122.227 122.820 0.092 0.000 2.044 221 A HA -0.001 4.319 4.320 0.001 0.000 0.213 221 A C 1.958 179.758 177.584 0.359 0.000 1.169 221 A CA 0.152 52.267 52.037 0.131 0.000 0.724 221 A CB -0.409 18.626 19.000 0.058 0.000 0.840 221 A HN 0.281 nan 8.150 nan 0.000 0.463 222 Y N 0.185 120.719 120.300 0.390 0.000 2.153 222 Y HA -0.090 4.461 4.550 0.001 0.000 0.289 222 Y C 1.804 177.783 175.900 0.131 0.000 1.127 222 Y CA 1.532 59.809 58.100 0.296 0.000 1.131 222 Y CB -0.188 38.517 38.460 0.409 0.000 0.995 222 Y HN 0.182 nan 8.280 nan 0.000 0.505 223 L N 1.184 122.630 121.223 0.372 0.000 2.191 223 L HA -0.181 4.160 4.340 0.001 0.000 0.212 223 L C 2.290 179.163 176.870 0.006 0.000 1.103 223 L CA 1.685 56.623 54.840 0.164 0.000 0.769 223 L CB -0.897 41.163 42.059 0.002 0.000 0.908 223 L HN 0.252 nan 8.230 nan 0.000 0.438 224 K N -1.161 119.214 120.400 -0.041 0.000 2.361 224 K HA 0.015 4.335 4.320 0.001 0.000 0.196 224 K C 1.186 177.692 176.600 -0.157 0.000 1.039 224 K CA 0.464 56.698 56.287 -0.088 0.000 1.001 224 K CB 0.283 32.732 32.500 -0.085 0.000 0.795 224 K HN 0.421 nan 8.250 nan 0.000 0.495 225 N N -0.469 118.052 118.700 -0.297 0.000 2.332 225 N HA 0.048 4.788 4.740 0.001 0.000 0.190 225 N C -0.661 174.460 175.510 -0.648 0.000 1.117 225 N CA 0.116 52.870 53.050 -0.493 0.000 0.883 225 N CB 0.570 38.715 38.487 -0.569 0.000 1.089 225 N HN -0.065 nan 8.380 nan 0.000 0.480 226 F N 1.706 121.527 119.950 -0.216 0.000 2.410 226 F HA 0.352 4.880 4.527 0.001 0.000 0.349 226 F C 1.551 177.253 175.800 -0.163 0.000 1.117 226 F CA -1.043 56.799 58.000 -0.265 0.000 1.104 226 F CB 0.714 39.406 39.000 -0.513 0.000 1.122 226 F HN -0.195 nan 8.300 nan 0.000 0.483 227 N N 1.898 120.631 118.700 0.056 0.000 2.573 227 N HA -0.078 4.662 4.740 0.001 0.000 0.187 227 N C -0.253 175.276 175.510 0.032 0.000 1.107 227 N CA 0.705 53.769 53.050 0.025 0.000 0.918 227 N CB 0.094 38.590 38.487 0.014 0.000 0.966 227 N HN 0.510 nan 8.380 nan 0.000 0.448 228 M N -0.032 119.592 119.600 0.040 0.000 2.277 228 M HA 0.172 4.652 4.480 0.001 0.000 0.282 228 M C -1.051 175.262 176.300 0.021 0.000 1.074 228 M CA -0.481 54.835 55.300 0.027 0.000 0.954 228 M CB 1.679 34.286 32.600 0.012 0.000 1.672 228 M HN -0.062 nan 8.290 nan 0.000 0.471 229 T N 0.750 115.347 114.554 0.070 0.000 2.950 229 T HA 0.535 4.885 4.350 0.001 0.000 0.288 229 T C 0.577 175.344 174.700 0.111 0.000 1.035 229 T CA -0.772 61.410 62.100 0.136 0.000 1.028 229 T CB 1.738 70.744 68.868 0.230 0.000 1.109 229 T HN 0.758 nan 8.240 nan 0.000 0.514 230 K N 0.645 121.122 120.400 0.129 0.000 2.211 230 K HA -0.027 4.293 4.320 0.001 0.000 0.203 230 K C 2.025 178.668 176.600 0.071 0.000 1.050 230 K CA 1.357 57.691 56.287 0.078 0.000 0.945 230 K CB -0.261 32.271 32.500 0.053 0.000 0.732 230 K HN 0.581 nan 8.250 nan 0.000 0.451 231 K N 1.295 121.752 120.400 0.095 0.000 1.973 231 K HA -0.152 4.168 4.320 0.001 0.000 0.212 231 K C 2.008 178.649 176.600 0.069 0.000 1.047 231 K CA 1.987 58.322 56.287 0.081 0.000 0.937 231 K CB -0.304 32.261 32.500 0.108 0.000 0.721 231 K HN 0.140 nan 8.250 nan 0.000 0.440 232 K N -0.208 120.238 120.400 0.076 0.000 2.009 232 K HA -0.169 4.151 4.320 0.001 0.000 0.210 232 K C 1.997 178.630 176.600 0.056 0.000 1.049 232 K CA 1.591 57.915 56.287 0.062 0.000 0.929 232 K CB -0.452 32.085 32.500 0.062 0.000 0.714 232 K HN 0.231 nan 8.250 nan 0.000 0.440 233 A N 1.491 124.347 122.820 0.059 0.000 1.859 233 A HA -0.245 4.075 4.320 0.001 0.000 0.217 233 A C 2.186 179.806 177.584 0.060 0.000 1.198 233 A CA 2.132 54.205 52.037 0.060 0.000 0.629 233 A CB -0.763 18.273 19.000 0.060 0.000 0.830 233 A HN 0.370 nan 8.150 nan 0.000 0.446 234 R N 0.379 120.909 120.500 0.051 0.000 2.117 234 R HA -0.146 4.194 4.340 0.001 0.000 0.243 234 R C 2.650 178.971 176.300 0.036 0.000 1.143 234 R CA 1.963 58.088 56.100 0.041 0.000 0.968 234 R CB -0.645 29.672 30.300 0.028 0.000 0.863 234 R HN 0.754 nan 8.270 nan 0.000 0.444 235 S N -0.252 115.470 115.700 0.037 0.000 2.356 235 S HA -0.143 4.327 4.470 0.001 0.000 0.223 235 S C 2.054 176.671 174.600 0.029 0.000 1.032 235 S CA 1.431 59.649 58.200 0.030 0.000 1.005 235 S CB -0.519 62.702 63.200 0.034 0.000 0.867 235 S HN 0.344 nan 8.310 nan 0.000 0.449 236 I N 1.297 121.889 120.570 0.037 0.000 2.151 236 I HA -0.141 4.029 4.170 0.001 0.000 0.243 236 I C 1.849 177.979 176.117 0.021 0.000 1.080 236 I CA 1.012 62.332 61.300 0.034 0.000 1.339 236 I CB -0.400 37.630 38.000 0.049 0.000 1.039 236 I HN 0.308 nan 8.210 nan 0.000 0.409 237 L N 0.274 121.520 121.223 0.038 0.000 2.610 237 L HA -0.019 4.321 4.340 0.001 0.000 0.232 237 L C 1.672 178.541 176.870 -0.002 0.000 1.149 237 L CA 1.399 56.254 54.840 0.025 0.000 0.872 237 L CB -2.027 40.079 42.059 0.079 0.000 0.992 237 L HN 0.520 nan 8.230 nan 0.000 0.447 238 T N -4.534 110.021 114.554 0.002 0.000 2.310 238 T HA 0.426 4.776 4.350 0.001 0.000 0.157 238 T C 0.856 175.554 174.700 -0.005 0.000 0.772 238 T CA 0.249 62.346 62.100 -0.005 0.000 0.860 238 T CB 0.015 68.884 68.868 0.001 0.000 2.770 238 T HN 0.073 nan 8.240 nan 0.000 0.373 244 T N 0.556 115.035 114.554 -0.125 0.000 2.913 244 T HA 0.660 5.011 4.350 0.001 0.000 0.287 244 T C 0.035 174.700 174.700 -0.059 0.000 1.008 244 T CA -0.065 61.929 62.100 -0.177 0.000 1.067 244 T CB 1.466 70.119 68.868 -0.358 0.000 0.996 244 T HN 0.577 nan 8.240 nan 0.000 0.513 245 A N 5.333 128.136 122.820 -0.029 0.000 2.391 245 A HA 0.519 4.839 4.320 0.001 0.000 0.316 245 A C -1.801 175.789 177.584 0.010 0.000 1.381 245 A CA -1.664 50.365 52.037 -0.014 0.000 0.998 245 A CB -0.603 18.394 19.000 -0.006 0.000 1.147 245 A HN 0.845 nan 8.150 nan 0.000 0.545 246 P HA -0.146 nan 4.420 nan 0.000 0.257 246 P C -0.315 177.064 177.300 0.132 0.000 1.162 246 P CA 0.233 63.370 63.100 0.061 0.000 0.762 246 P CB 0.060 31.807 31.700 0.078 0.000 0.753 247 F N 5.683 125.629 119.950 -0.008 0.000 2.506 247 F HA -0.030 4.498 4.527 0.001 0.000 0.387 247 F C 0.212 176.067 175.800 0.092 0.000 1.053 247 F CA -0.343 57.670 58.000 0.022 0.000 1.083 247 F CB -0.153 38.844 39.000 -0.004 0.000 1.010 247 F HN 0.069 nan 8.300 nan 0.000 0.551 248 V N 8.967 128.744 119.914 -0.228 0.000 2.409 248 V HA -0.047 4.073 4.120 0.001 0.000 0.270 248 V C 0.702 176.549 176.094 -0.411 0.000 1.019 248 V CA 0.107 62.308 62.300 -0.165 0.000 1.066 248 V CB -0.606 31.167 31.823 -0.083 0.000 1.021 248 V HN 0.445 nan 8.190 nan 0.000 0.476 249 I N 6.421 126.854 120.570 -0.228 0.000 2.342 249 I HA 0.375 4.545 4.170 0.001 0.000 0.291 249 I C 0.819 176.888 176.117 -0.080 0.000 1.010 249 I CA -0.143 61.008 61.300 -0.249 0.000 1.308 249 I CB 0.598 38.536 38.000 -0.104 0.000 1.400 249 I HN 0.931 nan 8.210 nan 0.000 0.488 250 H N 1.938 120.786 119.070 -0.370 0.000 3.726 250 H HA 0.329 4.885 4.556 0.000 0.000 0.262 250 H C -0.970 174.111 175.328 -0.412 0.000 1.181 250 H CA -0.609 55.289 56.048 -0.250 0.000 1.143 250 H CB 0.313 30.044 29.762 -0.052 0.000 1.627 250 H HN 0.603 nan 8.280 nan 0.000 0.750 251 D N -0.598 119.177 120.400 -1.042 0.000 2.970 251 D HA 0.115 4.755 4.640 0.001 0.000 0.344 251 D C 0.889 176.869 176.300 -0.533 0.000 1.365 251 D CA -0.659 52.912 54.000 -0.715 0.000 0.910 251 D CB 0.353 40.883 40.800 -0.450 0.000 1.445 251 D HN -0.059 nan 8.370 nan 0.000 0.532 252 I N 0.036 120.510 120.570 -0.160 0.000 2.202 252 I HA -0.130 4.040 4.170 0.001 0.000 0.242 252 I C 1.787 177.942 176.117 0.063 0.000 1.091 252 I CA 1.477 62.779 61.300 0.004 0.000 1.368 252 I CB -1.518 36.512 38.000 0.051 0.000 1.058 252 I HN 0.448 nan 8.210 nan 0.000 0.410 253 E N 1.656 121.874 120.200 0.030 0.000 2.012 253 E HA -0.208 4.142 4.350 0.001 0.000 0.197 253 E C 2.192 178.949 176.600 0.262 0.000 1.007 253 E CA 2.411 58.916 56.400 0.174 0.000 0.816 253 E CB -1.201 28.564 29.700 0.107 0.000 0.762 253 E HN 0.602 nan 8.360 nan 0.000 0.451 254 T N 0.337 114.947 114.554 0.093 0.000 2.665 254 T HA -0.236 4.115 4.350 0.001 0.000 0.268 254 T C 1.871 176.718 174.700 0.245 0.000 1.035 254 T CA 1.399 63.593 62.100 0.157 0.000 1.151 254 T CB -0.562 68.123 68.868 -0.305 0.000 0.862 254 T HN 0.087 nan 8.240 nan 0.000 0.438 255 L N 0.299 121.557 121.223 0.059 0.000 1.955 255 L HA 0.058 4.398 4.340 0.001 0.000 0.213 255 L C 2.407 179.458 176.870 0.301 0.000 1.072 255 L CA 1.946 56.886 54.840 0.167 0.000 0.755 255 L CB -1.370 40.738 42.059 0.081 0.000 0.888 255 L HN 0.536 nan 8.230 nan 0.000 0.432 256 W N 0.364 121.729 121.300 0.107 0.000 2.331 256 W HA -0.237 4.423 4.660 0.001 0.000 0.291 256 W C 2.467 179.053 176.519 0.112 0.000 1.214 256 W CA 2.140 59.525 57.345 0.067 0.000 1.228 256 W CB -0.180 29.273 29.460 -0.011 0.000 1.135 256 W HN 0.331 nan 8.180 nan 0.000 0.537 257 Q N -0.073 119.793 119.800 0.109 0.000 1.965 257 Q HA -0.174 4.166 4.340 0.001 0.000 0.200 257 Q C 2.581 178.546 176.000 -0.058 0.000 0.981 257 Q CA 1.914 57.649 55.803 -0.113 0.000 0.834 257 Q CB -0.906 27.923 28.738 0.151 0.000 0.900 257 Q HN 0.305 nan 8.270 nan 0.000 0.426 258 A N 1.285 124.305 122.820 0.334 0.000 1.940 258 A HA -0.294 4.026 4.320 0.001 0.000 0.221 258 A C 1.903 179.748 177.584 0.434 0.000 1.190 258 A CA 1.719 54.010 52.037 0.423 0.000 0.647 258 A CB -0.614 18.798 19.000 0.687 0.000 0.821 258 A HN 0.319 nan 8.150 nan 0.000 0.457 259 E N -0.366 120.039 120.200 0.343 0.000 1.995 259 E HA -0.233 4.118 4.350 0.001 0.000 0.207 259 E C 1.958 178.570 176.600 0.020 0.000 1.016 259 E CA 1.477 57.986 56.400 0.181 0.000 0.865 259 E CB -0.582 29.101 29.700 -0.029 0.000 0.797 259 E HN 0.643 nan 8.360 nan 0.000 0.491 260 K N -0.974 119.266 120.400 -0.266 0.000 2.066 260 K HA -0.264 4.056 4.320 0.001 0.000 0.221 260 K C 1.602 178.115 176.600 -0.145 0.000 1.056 260 K CA 2.449 58.555 56.287 -0.301 0.000 0.950 260 K CB -0.276 31.863 32.500 -0.602 0.000 0.726 260 K HN 0.329 nan 8.250 nan 0.000 0.456 261 G N -1.682 107.032 108.800 -0.143 0.000 3.293 261 G HA2 -0.026 3.935 3.960 0.001 0.000 0.157 261 G HA3 -0.026 3.935 3.960 0.001 0.000 0.157 261 G C 0.885 175.723 174.900 -0.103 0.000 1.298 261 G CA 0.059 45.108 45.100 -0.086 0.000 0.831 261 G HN 0.202 nan 8.290 nan 0.000 0.902 262 L N 0.599 121.719 121.223 -0.172 0.000 2.013 262 L HA -0.063 4.277 4.340 0.001 0.000 0.212 262 L C 2.429 179.196 176.870 -0.171 0.000 1.073 262 L CA 1.930 56.617 54.840 -0.254 0.000 0.753 262 L CB 0.009 41.760 42.059 -0.514 0.000 0.890 262 L HN 0.161 nan 8.230 nan 0.000 0.432 263 V N -2.790 117.082 119.914 -0.069 0.000 2.939 263 V HA 0.008 4.128 4.120 0.001 0.000 0.228 263 V C 1.058 177.068 176.094 -0.139 0.000 1.162 263 V CA -0.166 62.055 62.300 -0.130 0.000 1.222 263 V CB -0.403 31.296 31.823 -0.206 0.000 1.053 263 V HN 0.264 nan 8.190 nan 0.000 0.504 272 P HA 0.240 nan 4.420 nan 0.000 0.268 272 P C -2.370 175.040 177.300 0.184 0.000 1.208 272 P CA -0.544 62.579 63.100 0.038 0.000 0.777 272 P CB -0.107 31.481 31.700 -0.185 0.000 0.875 273 P HA -0.116 nan 4.420 nan 0.000 0.260 273 P C -0.587 176.829 177.300 0.192 0.000 1.185 273 P CA 0.102 63.294 63.100 0.152 0.000 0.763 273 P CB 0.066 31.832 31.700 0.110 0.000 0.776 274 Y N 4.280 124.615 120.300 0.059 0.000 2.802 274 Y HA -0.144 4.406 4.550 0.000 0.000 0.333 274 Y C 1.392 177.299 175.900 0.011 0.000 1.244 274 Y CA 0.955 59.058 58.100 0.004 0.000 1.558 274 Y CB 0.468 38.879 38.460 -0.081 0.000 1.233 274 Y HN 0.379 nan 8.280 nan 0.000 0.547 275 K N 4.309 124.456 120.400 -0.422 0.000 2.325 275 K HA 0.158 4.479 4.320 0.001 0.000 0.203 275 K C -0.587 175.761 176.600 -0.420 0.000 1.128 275 K CA 0.411 56.547 56.287 -0.251 0.000 0.931 275 K CB 0.646 33.062 32.500 -0.141 0.000 1.125 275 K HN 0.735 nan 8.250 nan 0.000 0.487 276 E N 0.659 120.418 120.200 -0.735 0.000 2.388 276 E HA 0.104 4.455 4.350 0.001 0.000 0.281 276 E C 0.707 177.021 176.600 -0.475 0.000 1.046 276 E CA -0.480 55.618 56.400 -0.504 0.000 0.825 276 E CB 0.903 30.466 29.700 -0.228 0.000 1.243 276 E HN 0.062 nan 8.360 nan 0.000 0.438 277 I N -0.560 119.940 120.570 -0.115 0.000 2.145 277 I HA -0.301 3.869 4.170 0.001 0.000 0.244 277 I C 1.778 177.862 176.117 -0.054 0.000 1.075 277 I CA 2.061 63.414 61.300 0.088 0.000 1.332 277 I CB -0.579 37.560 38.000 0.232 0.000 1.033 277 I HN 0.393 nan 8.210 nan 0.000 0.410 278 S N 1.009 116.590 115.700 -0.198 0.000 2.382 278 S HA -0.061 4.409 4.470 0.001 0.000 0.228 278 S C 2.041 176.205 174.600 -0.726 0.000 1.027 278 S CA 1.519 59.498 58.200 -0.367 0.000 0.991 278 S CB -0.370 62.655 63.200 -0.291 0.000 0.823 278 S HN 0.417 nan 8.310 nan 0.000 0.469 279 V N 1.197 120.618 119.914 -0.822 0.000 2.591 279 V HA -0.100 4.020 4.120 0.001 0.000 0.249 279 V C 2.215 177.828 176.094 -0.802 0.000 1.053 279 V CA 1.666 63.385 62.300 -0.969 0.000 1.068 279 V CB -0.681 30.660 31.823 -0.802 0.000 0.689 279 V HN 0.509 nan 8.190 nan 0.000 0.462 280 H N 0.398 119.103 119.070 -0.609 0.000 2.357 280 H HA -0.099 4.457 4.556 0.000 0.000 0.301 280 H C 2.030 177.269 175.328 -0.150 0.000 1.082 280 H CA 2.109 57.948 56.048 -0.349 0.000 1.342 280 H CB -0.264 29.389 29.762 -0.183 0.000 1.389 280 H HN 0.171 nan 8.280 nan 0.000 0.511 281 V N 0.455 120.235 119.914 -0.224 0.000 2.343 281 V HA -0.207 3.913 4.120 0.001 0.000 0.247 281 V C 2.352 178.422 176.094 -0.040 0.000 1.051 281 V CA 1.756 63.974 62.300 -0.136 0.000 1.036 281 V CB -0.938 30.867 31.823 -0.030 0.000 0.654 281 V HN 0.366 nan 8.190 nan 0.000 0.451 282 F N 0.447 120.250 119.950 -0.245 0.000 2.091 282 F HA -0.241 4.287 4.527 0.001 0.000 0.299 282 F C 2.348 178.198 175.800 0.084 0.000 1.103 282 F CA 1.674 59.612 58.000 -0.104 0.000 1.228 282 F CB -0.623 38.215 39.000 -0.270 0.000 0.984 282 F HN 0.182 nan 8.300 nan 0.000 0.477 283 Y N 0.260 120.482 120.300 -0.130 0.000 2.181 283 Y HA -0.116 4.435 4.550 0.001 0.000 0.288 283 Y C 2.596 178.385 175.900 -0.185 0.000 1.146 283 Y CA 1.098 59.086 58.100 -0.187 0.000 1.164 283 Y CB -1.111 37.310 38.460 -0.065 0.000 0.982 283 Y HN -0.011 nan 8.280 nan 0.000 0.515 284 R N -0.945 119.533 120.500 -0.038 0.000 2.285 284 R HA -0.080 4.261 4.340 0.001 0.000 0.213 284 R C 1.935 178.229 176.300 -0.010 0.000 1.068 284 R CA 0.558 56.608 56.100 -0.083 0.000 1.004 284 R CB -1.043 29.134 30.300 -0.204 0.000 0.873 284 R HN 0.344 nan 8.270 nan 0.000 0.467 285 C N -0.445 118.846 119.300 -0.015 0.000 2.551 285 C HA 0.114 4.574 4.460 0.001 0.000 0.277 285 C C 2.398 177.371 174.990 -0.029 0.000 1.349 285 C CA -0.071 58.956 59.018 0.014 0.000 1.750 285 C CB -0.111 27.671 27.740 0.070 0.000 2.058 285 C HN 0.481 nan 8.230 nan 0.000 0.518 286 Q N -0.501 119.235 119.800 -0.106 0.000 2.049 286 Q HA -0.154 4.187 4.340 0.001 0.000 0.198 286 Q C 2.355 178.277 176.000 -0.130 0.000 0.971 286 Q CA 1.598 57.326 55.803 -0.125 0.000 0.833 286 Q CB -0.284 28.343 28.738 -0.184 0.000 0.896 286 Q HN 0.661 nan 8.270 nan 0.000 0.434 287 C N 0.644 119.876 119.300 -0.112 0.000 2.413 287 C HA -0.153 4.307 4.460 0.001 0.000 0.276 287 C C 2.828 177.773 174.990 -0.075 0.000 1.248 287 C CA 1.358 60.309 59.018 -0.111 0.000 1.742 287 C CB -1.090 26.620 27.740 -0.050 0.000 2.017 287 C HN 0.587 nan 8.230 nan 0.000 0.481 288 T N 0.549 115.086 114.554 -0.029 0.000 2.635 288 T HA -0.207 4.144 4.350 0.001 0.000 0.267 288 T C 1.768 176.438 174.700 -0.050 0.000 1.040 288 T CA 2.363 64.458 62.100 -0.009 0.000 1.156 288 T CB -0.652 68.227 68.868 0.018 0.000 0.863 288 T HN 0.611 nan 8.240 nan 0.000 0.430 289 T N 1.747 116.264 114.554 -0.063 0.000 2.720 289 T HA -0.083 4.268 4.350 0.001 0.000 0.268 289 T C 2.175 176.790 174.700 -0.142 0.000 1.037 289 T CA 0.987 63.029 62.100 -0.097 0.000 1.144 289 T CB -0.569 68.287 68.868 -0.020 0.000 0.864 289 T HN 0.141 nan 8.240 nan 0.000 0.444 290 V N 1.361 121.173 119.914 -0.171 0.000 2.343 290 V HA -0.107 4.013 4.120 0.001 0.000 0.247 290 V C 2.727 178.744 176.094 -0.130 0.000 1.051 290 V CA 1.500 63.674 62.300 -0.211 0.000 1.036 290 V CB -0.434 31.155 31.823 -0.390 0.000 0.654 290 V HN 0.377 nan 8.190 nan 0.000 0.451 291 E N 0.021 120.164 120.200 -0.095 0.000 2.152 291 E HA -0.138 4.212 4.350 0.001 0.000 0.192 291 E C 2.301 178.877 176.600 -0.039 0.000 0.983 291 E CA 1.522 57.891 56.400 -0.052 0.000 0.818 291 E CB -0.146 29.541 29.700 -0.023 0.000 0.758 291 E HN 0.604 nan 8.360 nan 0.000 0.467 292 T N 0.365 114.887 114.554 -0.054 0.000 2.857 292 T HA -0.057 4.294 4.350 0.001 0.000 0.266 292 T C 2.017 176.692 174.700 -0.043 0.000 1.048 292 T CA 0.975 63.052 62.100 -0.039 0.000 1.139 292 T CB -0.089 68.729 68.868 -0.084 0.000 0.874 292 T HN -0.012 nan 8.240 nan 0.000 0.455 293 V N 1.683 121.540 119.914 -0.095 0.000 2.568 293 V HA -0.189 3.932 4.120 0.001 0.000 0.253 293 V C 2.573 178.640 176.094 -0.045 0.000 1.072 293 V CA 1.558 63.800 62.300 -0.097 0.000 1.084 293 V CB -0.620 31.122 31.823 -0.135 0.000 0.676 293 V HN 0.403 nan 8.190 nan 0.000 0.469 294 R N -0.080 120.398 120.500 -0.038 0.000 2.062 294 R HA -0.109 4.231 4.340 0.001 0.000 0.229 294 R C 2.317 178.601 176.300 -0.026 0.000 1.128 294 R CA 1.502 57.586 56.100 -0.027 0.000 0.960 294 R CB -0.284 29.999 30.300 -0.029 0.000 0.855 294 R HN 0.611 nan 8.270 nan 0.000 0.432 295 E N 0.543 120.731 120.200 -0.020 0.000 2.153 295 E HA -0.183 4.168 4.350 0.001 0.000 0.194 295 E C 1.705 178.284 176.600 -0.035 0.000 0.988 295 E CA 0.755 57.111 56.400 -0.073 0.000 0.811 295 E CB -0.004 29.694 29.700 -0.003 0.000 0.746 295 E HN 0.086 nan 8.360 nan 0.000 0.466 296 L N 0.484 121.770 121.223 0.105 0.000 2.313 296 L HA -0.050 4.290 4.340 0.001 0.000 0.214 296 L C 2.110 179.024 176.870 0.075 0.000 1.119 296 L CA 1.526 56.472 54.840 0.176 0.000 0.809 296 L CB -0.219 41.901 42.059 0.101 0.000 0.933 296 L HN 0.029 nan 8.230 nan 0.000 0.449 297 T N -1.403 113.161 114.554 0.016 0.000 2.894 297 T HA -0.062 4.289 4.350 0.001 0.000 0.258 297 T C 1.675 176.360 174.700 -0.025 0.000 1.043 297 T CA 0.761 62.861 62.100 0.000 0.000 1.141 297 T CB 0.101 68.978 68.868 0.015 0.000 0.873 297 T HN 0.187 nan 8.240 nan 0.000 0.449 298 E N 1.045 121.224 120.200 -0.034 0.000 2.077 298 E HA -0.059 4.292 4.350 0.001 0.000 0.193 298 E C 1.829 178.384 176.600 -0.075 0.000 0.989 298 E CA 0.828 57.193 56.400 -0.059 0.000 0.800 298 E CB -0.529 29.115 29.700 -0.092 0.000 0.746 298 E HN 0.494 nan 8.360 nan 0.000 0.452 299 F N 1.511 121.315 119.950 -0.243 0.000 2.146 299 F HA -0.103 4.424 4.527 0.000 0.000 0.298 299 F C 2.176 177.854 175.800 -0.203 0.000 1.096 299 F CA 1.345 59.206 58.000 -0.231 0.000 1.275 299 F CB -0.405 38.478 39.000 -0.196 0.000 1.008 299 F HN -0.018 nan 8.300 nan 0.000 0.480 300 A N 0.640 123.227 122.820 -0.388 0.000 1.858 300 A HA -0.208 4.113 4.320 0.001 0.000 0.216 300 A C 2.283 179.431 177.584 -0.727 0.000 1.190 300 A CA 1.893 53.384 52.037 -0.910 0.000 0.617 300 A CB -0.768 17.553 19.000 -1.132 0.000 0.827 300 A HN 0.440 nan 8.150 nan 0.000 0.443 301 K N 0.265 120.521 120.400 -0.240 0.000 2.152 301 K HA -0.062 4.258 4.320 0.001 0.000 0.206 301 K C 1.502 178.101 176.600 -0.002 0.000 1.048 301 K CA 1.341 57.665 56.287 0.062 0.000 0.933 301 K CB -0.204 32.338 32.500 0.071 0.000 0.721 301 K HN 0.354 nan 8.250 nan 0.000 0.447 302 S N 0.900 116.530 115.700 -0.116 0.000 2.881 302 S HA 0.093 4.563 4.470 0.001 0.000 0.228 302 S C 0.312 174.898 174.600 -0.024 0.000 0.965 302 S CA 0.414 58.572 58.200 -0.071 0.000 0.998 302 S CB -0.260 62.876 63.200 -0.108 0.000 0.795 302 S HN 0.175 nan 8.310 nan 0.000 0.518 303 I N 1.554 122.074 120.570 -0.083 0.000 2.495 303 I HA 0.234 4.404 4.170 0.001 0.000 0.277 303 I C -2.081 174.044 176.117 0.012 0.000 1.045 303 I CA -2.354 58.878 61.300 -0.113 0.000 1.135 303 I CB 2.084 39.959 38.000 -0.209 0.000 1.241 303 I HN -0.123 nan 8.210 nan 0.000 0.469 304 P HA -0.260 nan 4.420 nan 0.000 0.218 304 P C 1.607 178.924 177.300 0.028 0.000 1.152 304 P CA 1.612 64.716 63.100 0.007 0.000 0.857 304 P CB 0.188 31.870 31.700 -0.030 0.000 0.787 305 S N -2.557 113.175 115.700 0.054 0.000 2.489 305 S HA -0.099 4.372 4.470 0.001 0.000 0.228 305 S C 1.782 176.426 174.600 0.074 0.000 0.995 305 S CA 0.281 58.520 58.200 0.064 0.000 0.934 305 S CB -1.435 61.832 63.200 0.112 0.000 0.771 305 S HN 0.114 nan 8.310 nan 0.000 0.522 306 F N 2.469 122.399 119.950 -0.033 0.000 2.179 306 F HA 0.153 4.680 4.527 -0.000 0.000 0.292 306 F C 2.384 178.158 175.800 -0.043 0.000 1.089 306 F CA 1.200 59.179 58.000 -0.036 0.000 1.295 306 F CB -0.514 38.452 39.000 -0.056 0.000 1.041 306 F HN 0.157 nan 8.300 nan 0.000 0.487 307 S N 0.233 115.980 115.700 0.078 0.000 2.383 307 S HA -0.223 4.247 4.470 0.001 0.000 0.229 307 S C 2.228 176.738 174.600 -0.151 0.000 1.030 307 S CA 1.447 59.632 58.200 -0.025 0.000 1.002 307 S CB -0.731 62.505 63.200 0.059 0.000 0.829 307 S HN 0.645 nan 8.310 nan 0.000 0.467 308 S N 1.603 117.220 115.700 -0.139 0.000 2.383 308 S HA -0.046 4.424 4.470 0.001 0.000 0.229 308 S C 0.807 175.226 174.600 -0.301 0.000 1.030 308 S CA 0.464 58.551 58.200 -0.188 0.000 1.002 308 S CB -0.899 62.218 63.200 -0.139 0.000 0.829 308 S HN 0.393 nan 8.310 nan 0.000 0.467 309 L N 1.630 122.668 121.223 -0.308 0.000 2.506 309 L HA 0.136 4.476 4.340 0.001 0.000 0.281 309 L C 0.205 176.897 176.870 -0.297 0.000 1.228 309 L CA -0.500 54.150 54.840 -0.318 0.000 0.850 309 L CB -0.092 41.767 42.059 -0.333 0.000 1.110 309 L HN 0.200 nan 8.230 nan 0.000 0.496 310 F N 2.321 122.194 119.950 -0.128 0.000 2.578 310 F HA -0.053 4.474 4.527 -0.000 0.000 0.376 310 F C 1.109 176.842 175.800 -0.112 0.000 1.085 310 F CA 0.041 57.983 58.000 -0.096 0.000 1.260 310 F CB 0.288 39.251 39.000 -0.063 0.000 1.095 310 F HN 0.351 nan 8.300 nan 0.000 0.573 311 L N 3.795 125.101 121.223 0.139 0.000 2.113 311 L HA -0.369 3.971 4.340 0.001 0.000 0.221 311 L C 2.150 179.044 176.870 0.040 0.000 1.084 311 L CA 2.648 57.519 54.840 0.052 0.000 0.787 311 L CB -0.844 41.255 42.059 0.066 0.000 0.893 311 L HN 0.834 nan 8.230 nan 0.000 0.440 312 N N -2.585 116.152 118.700 0.061 0.000 2.223 312 N HA -0.205 4.535 4.740 0.001 0.000 0.185 312 N C 1.504 177.037 175.510 0.038 0.000 1.016 312 N CA 1.246 54.318 53.050 0.037 0.000 0.863 312 N CB -0.393 38.103 38.487 0.017 0.000 0.983 312 N HN 0.313 nan 8.380 nan 0.000 0.429 313 D N 0.692 121.114 120.400 0.037 0.000 2.144 313 D HA -0.115 4.525 4.640 0.001 0.000 0.200 313 D C 1.935 178.234 176.300 -0.002 0.000 0.978 313 D CA 0.905 54.917 54.000 0.020 0.000 0.833 313 D CB -0.141 40.663 40.800 0.007 0.000 0.961 313 D HN 0.525 nan 8.370 nan 0.000 0.470 314 Q N 0.048 119.803 119.800 -0.075 0.000 2.224 314 Q HA -0.068 4.272 4.340 0.001 0.000 0.203 314 Q C 2.285 178.366 176.000 0.135 0.000 0.970 314 Q CA 0.641 56.418 55.803 -0.043 0.000 0.865 314 Q CB 0.252 28.873 28.738 -0.195 0.000 0.922 314 Q HN 0.174 nan 8.270 nan 0.000 0.445 315 V N 0.252 120.212 119.914 0.076 0.000 2.323 315 V HA -0.196 3.925 4.120 0.001 0.000 0.244 315 V C 2.110 178.243 176.094 0.065 0.000 1.041 315 V CA 2.031 64.370 62.300 0.064 0.000 1.025 315 V CB -0.725 31.118 31.823 0.033 0.000 0.656 315 V HN 0.365 nan 8.190 nan 0.000 0.451 316 T N 0.584 115.192 114.554 0.090 0.000 2.833 316 T HA -0.137 4.214 4.350 0.001 0.000 0.269 316 T C 1.862 176.686 174.700 0.207 0.000 1.054 316 T CA 1.249 63.441 62.100 0.154 0.000 1.135 316 T CB -0.268 68.705 68.868 0.175 0.000 0.869 316 T HN 0.118 nan 8.240 nan 0.000 0.466 317 L N 0.683 122.012 121.223 0.176 0.000 2.005 317 L HA 0.107 4.448 4.340 0.001 0.000 0.207 317 L C 2.335 179.298 176.870 0.155 0.000 1.072 317 L CA 1.465 56.423 54.840 0.196 0.000 0.744 317 L CB -1.002 41.214 42.059 0.261 0.000 0.895 317 L HN 0.265 nan 8.230 nan 0.000 0.433 318 L N -0.841 120.461 121.223 0.132 0.000 2.083 318 L HA -0.243 4.098 4.340 0.001 0.000 0.209 318 L C 2.598 179.451 176.870 -0.029 0.000 1.083 318 L CA 1.174 56.045 54.840 0.051 0.000 0.752 318 L CB -0.541 41.553 42.059 0.057 0.000 0.899 318 L HN 0.338 nan 8.230 nan 0.000 0.433 319 K N 0.154 120.522 120.400 -0.055 0.000 1.991 319 K HA -0.226 4.094 4.320 0.001 0.000 0.212 319 K C 1.963 178.416 176.600 -0.246 0.000 1.049 319 K CA 1.912 58.073 56.287 -0.210 0.000 0.932 319 K CB -0.218 32.092 32.500 -0.318 0.000 0.717 319 K HN 0.177 nan 8.250 nan 0.000 0.441 320 Y N -0.651 119.659 120.300 0.017 0.000 2.529 320 Y HA 0.114 4.665 4.550 0.001 0.000 0.290 320 Y C 1.990 177.902 175.900 0.020 0.000 1.177 320 Y CA 0.681 58.801 58.100 0.033 0.000 1.305 320 Y CB 0.409 38.893 38.460 0.039 0.000 1.047 320 Y HN 0.259 nan 8.280 nan 0.000 0.522 321 G N -0.869 107.991 108.800 0.100 0.000 2.724 321 G HA2 -0.055 3.905 3.960 0.001 0.000 0.205 321 G HA3 -0.055 3.905 3.960 0.001 0.000 0.205 321 G C 1.650 176.520 174.900 -0.049 0.000 1.112 321 G CA 0.657 45.782 45.100 0.041 0.000 0.793 321 G HN 0.251 nan 8.290 nan 0.000 0.526 322 V N -0.396 119.445 119.914 -0.121 0.000 2.278 322 V HA -0.329 3.791 4.120 0.001 0.000 0.251 322 V C 2.277 178.126 176.094 -0.408 0.000 1.062 322 V CA 2.608 64.751 62.300 -0.263 0.000 1.038 322 V CB -1.365 30.237 31.823 -0.367 0.000 0.646 322 V HN 0.431 nan 8.190 nan 0.000 0.447 323 H N 0.206 119.129 119.070 -0.245 0.000 2.428 323 H HA 0.040 4.596 4.556 0.001 0.000 0.296 323 H C 2.435 177.465 175.328 -0.496 0.000 1.062 323 H CA 1.466 57.219 56.048 -0.492 0.000 1.350 323 H CB -0.012 29.503 29.762 -0.411 0.000 1.403 323 H HN 0.542 nan 8.280 nan 0.000 0.533 324 E N 0.369 120.509 120.200 -0.101 0.000 2.077 324 E HA -0.170 4.181 4.350 0.001 0.000 0.193 324 E C 2.317 178.866 176.600 -0.084 0.000 0.989 324 E CA 0.848 57.221 56.400 -0.045 0.000 0.800 324 E CB -0.048 29.636 29.700 -0.028 0.000 0.746 324 E HN 0.512 nan 8.360 nan 0.000 0.452 325 A N 0.719 123.465 122.820 -0.123 0.000 2.014 325 A HA -0.082 4.238 4.320 0.001 0.000 0.218 325 A C 2.064 179.567 177.584 -0.135 0.000 1.163 325 A CA 0.681 52.658 52.037 -0.100 0.000 0.652 325 A CB -0.303 18.639 19.000 -0.096 0.000 0.808 325 A HN 0.132 nan 8.150 nan 0.000 0.449 326 I N -1.588 118.820 120.570 -0.269 0.000 2.439 326 I HA -0.152 4.018 4.170 0.001 0.000 0.251 326 I C 1.613 177.622 176.117 -0.180 0.000 1.139 326 I CA 0.888 62.003 61.300 -0.308 0.000 1.438 326 I CB -0.174 37.537 38.000 -0.481 0.000 1.085 326 I HN 0.262 nan 8.210 nan 0.000 0.427 327 F N 0.658 120.580 119.950 -0.047 0.000 2.558 327 F HA 0.043 4.571 4.527 0.001 0.000 0.298 327 F C 2.360 178.224 175.800 0.108 0.000 1.119 327 F CA 0.559 58.531 58.000 -0.047 0.000 1.451 327 F CB -0.954 37.922 39.000 -0.205 0.000 1.091 327 F HN -0.014 nan 8.300 nan 0.000 0.563 328 A N -0.742 122.237 122.820 0.265 0.000 1.943 328 A HA 0.009 4.329 4.320 0.001 0.000 0.213 328 A C 2.132 179.926 177.584 0.350 0.000 1.181 328 A CA 0.628 52.875 52.037 0.350 0.000 0.653 328 A CB -0.427 18.803 19.000 0.382 0.000 0.833 328 A HN 0.253 nan 8.150 nan 0.000 0.451 329 M N -0.808 118.886 119.600 0.157 0.000 2.506 329 M HA 0.055 4.535 4.480 0.001 0.000 0.260 329 M C 1.670 178.003 176.300 0.055 0.000 1.104 329 M CA 0.422 55.750 55.300 0.046 0.000 1.112 329 M CB -0.037 32.472 32.600 -0.150 0.000 1.401 329 M HN 0.334 nan 8.290 nan 0.000 0.473 330 L N 0.558 121.843 121.223 0.102 0.000 2.109 330 L HA 0.013 4.353 4.340 0.001 0.000 0.207 330 L C 2.623 179.547 176.870 0.090 0.000 1.086 330 L CA 1.717 56.603 54.840 0.077 0.000 0.760 330 L CB -1.019 41.105 42.059 0.108 0.000 0.910 330 L HN 0.217 nan 8.230 nan 0.000 0.437 331 A N -1.735 121.192 122.820 0.179 0.000 2.024 331 A HA -0.208 4.113 4.320 0.001 0.000 0.220 331 A C 2.444 180.087 177.584 0.100 0.000 1.164 331 A CA 1.950 54.092 52.037 0.175 0.000 0.643 331 A CB -0.653 18.551 19.000 0.340 0.000 0.806 331 A HN 0.479 nan 8.150 nan 0.000 0.451 332 S N -0.247 115.506 115.700 0.088 0.000 2.368 332 S HA -0.075 4.395 4.470 0.001 0.000 0.224 332 S C 1.443 176.076 174.600 0.055 0.000 1.029 332 S CA 1.275 59.506 58.200 0.051 0.000 0.988 332 S CB -0.410 62.819 63.200 0.049 0.000 0.838 332 S HN 0.818 nan 8.310 nan 0.000 0.462 333 I N -0.719 119.884 120.570 0.054 0.000 3.850 333 I HA 0.509 4.680 4.170 0.001 0.000 0.333 333 I C -0.354 175.809 176.117 0.078 0.000 1.511 333 I CA -0.209 61.128 61.300 0.062 0.000 1.199 333 I CB 0.111 38.136 38.000 0.041 0.000 1.217 333 I HN -0.043 nan 8.210 nan 0.000 0.423 334 V N 2.573 122.546 119.914 0.098 0.000 3.012 334 V HA 0.522 4.642 4.120 0.001 0.000 0.307 334 V C -1.376 174.826 176.094 0.180 0.000 1.166 334 V CA -0.433 61.953 62.300 0.143 0.000 0.974 334 V CB 2.815 34.699 31.823 0.101 0.000 1.040 334 V HN 0.788 nan 8.190 nan 0.000 0.428 335 N N 2.156 121.001 118.700 0.241 0.000 2.509 335 N HA 0.409 5.149 4.740 0.001 0.000 0.280 335 N C 0.406 176.045 175.510 0.214 0.000 1.306 335 N CA -0.500 52.673 53.050 0.204 0.000 0.782 335 N CB 1.073 39.682 38.487 0.203 0.000 1.493 335 N HN 0.608 nan 8.380 nan 0.000 0.498 336 K N -1.241 119.244 120.400 0.141 0.000 2.374 336 K HA -0.226 4.094 4.320 0.001 0.000 0.202 336 K C -0.302 176.308 176.600 0.018 0.000 1.044 336 K CA 1.858 58.195 56.287 0.083 0.000 0.933 336 K CB -0.301 32.229 32.500 0.049 0.000 0.745 336 K HN 0.518 nan 8.250 nan 0.000 0.474 337 D N -0.067 120.394 120.400 0.101 0.000 2.423 337 D HA 0.154 4.794 4.640 0.001 0.000 0.212 337 D C 0.798 177.134 176.300 0.060 0.000 1.060 337 D CA 0.839 54.895 54.000 0.093 0.000 0.872 337 D CB 1.150 42.075 40.800 0.210 0.000 1.012 337 D HN 0.421 nan 8.370 nan 0.000 0.503 338 G N 0.589 109.431 108.800 0.070 0.000 2.441 338 G HA2 0.475 4.435 3.960 0.001 0.000 0.294 338 G HA3 0.475 4.435 3.960 0.001 0.000 0.294 338 G C -1.895 172.846 174.900 -0.265 0.000 1.393 338 G CA -0.824 44.060 45.100 -0.361 0.000 0.796 338 G HN 0.103 nan 8.290 nan 0.000 0.494 339 L N -1.718 119.283 121.223 -0.370 0.000 2.323 339 L HA 0.901 5.241 4.340 0.001 0.000 0.265 339 L C -0.744 176.025 176.870 -0.168 0.000 1.012 339 L CA -1.275 53.480 54.840 -0.142 0.000 0.820 339 L CB 1.890 43.928 42.059 -0.033 0.000 1.334 339 L HN 0.449 nan 8.230 nan 0.000 0.427 340 L N 3.399 124.622 121.223 0.000 0.000 2.290 340 L HA 0.594 4.934 4.340 0.001 0.000 0.284 340 L C -0.039 176.839 176.870 0.015 0.000 1.078 340 L CA -0.806 54.065 54.840 0.051 0.000 0.815 340 L CB 1.452 43.565 42.059 0.090 0.000 1.162 340 L HN 0.643 nan 8.230 nan 0.000 0.435 341 V N 0.937 120.842 119.914 -0.014 0.000 2.815 341 V HA 0.873 4.994 4.120 0.001 0.000 0.314 341 V C 0.357 176.336 176.094 -0.192 0.000 1.064 341 V CA -0.797 61.470 62.300 -0.054 0.000 0.952 341 V CB 1.505 33.322 31.823 -0.009 0.000 1.020 341 V HN 1.004 nan 8.190 nan 0.000 0.439 342 A N 2.882 125.583 122.820 -0.199 0.000 1.936 342 A HA -0.155 4.166 4.320 0.001 0.000 0.254 342 A C 0.648 178.135 177.584 -0.162 0.000 1.352 342 A CA 0.889 52.761 52.037 -0.274 0.000 0.724 342 A CB -2.499 16.091 19.000 -0.682 0.000 1.196 342 A HN 2.161 nan 8.150 nan 0.000 0.283 343 N N -1.208 117.447 118.700 -0.074 0.000 2.708 343 N HA -0.080 4.661 4.740 0.001 0.000 0.251 343 N C 1.543 177.031 175.510 -0.037 0.000 1.017 343 N CA 2.646 55.672 53.050 -0.042 0.000 0.742 343 N CB -1.304 37.160 38.487 -0.038 0.000 0.943 343 N HN 2.464 nan 8.380 nan 0.000 0.539 344 G N -1.780 107.003 108.800 -0.027 0.000 2.166 344 G HA2 -0.364 3.597 3.960 0.001 0.000 0.260 344 G HA3 -0.364 3.597 3.960 0.001 0.000 0.260 344 G C 0.872 175.767 174.900 -0.009 0.000 0.986 344 G CA 1.073 46.177 45.100 0.005 0.000 0.683 344 G HN 1.128 nan 8.290 nan 0.000 0.527 345 S N -0.985 114.674 115.700 -0.067 0.000 2.593 345 S HA 0.553 5.024 4.470 0.001 0.000 0.217 345 S C 1.089 175.661 174.600 -0.047 0.000 0.966 345 S CA 0.813 58.967 58.200 -0.078 0.000 0.914 345 S CB 0.882 64.004 63.200 -0.129 0.000 0.776 345 S HN 1.686 nan 8.310 nan 0.000 0.523 346 G N 0.208 108.982 108.800 -0.043 0.000 2.642 346 G HA2 0.643 4.603 3.960 0.001 0.000 0.293 346 G HA3 0.643 4.603 3.960 0.001 0.000 0.293 346 G C -1.897 173.080 174.900 0.130 0.000 1.341 346 G CA -0.957 44.147 45.100 0.006 0.000 0.916 346 G HN 0.261 nan 8.290 nan 0.000 0.474 347 F N 1.871 121.806 119.950 -0.026 0.000 2.902 347 F HA 0.445 4.972 4.527 0.000 0.000 0.368 347 F C -0.541 175.283 175.800 0.041 0.000 1.202 347 F CA -0.725 57.283 58.000 0.012 0.000 1.109 347 F CB 1.564 40.562 39.000 -0.003 0.000 1.418 347 F HN 0.346 nan 8.300 nan 0.000 0.527 348 V N 4.130 123.921 119.914 -0.204 0.000 2.455 348 V HA 0.232 4.352 4.120 0.001 0.000 0.273 348 V C 0.567 176.546 176.094 -0.192 0.000 1.045 348 V CA -0.252 62.023 62.300 -0.041 0.000 0.976 348 V CB 0.868 32.765 31.823 0.124 0.000 0.993 348 V HN 0.780 nan 8.190 nan 0.000 0.475 349 T N 2.344 116.922 114.554 0.039 0.000 2.884 349 T HA 0.236 4.586 4.350 0.001 0.000 0.298 349 T C 1.068 175.815 174.700 0.079 0.000 0.998 349 T CA -0.450 61.693 62.100 0.071 0.000 1.124 349 T CB 1.099 70.095 68.868 0.214 0.000 0.931 349 T HN 0.654 nan 8.240 nan 0.000 0.531 350 R N 1.201 121.654 120.500 -0.078 0.000 2.083 350 R HA -0.137 4.203 4.340 0.001 0.000 0.237 350 R C 1.999 178.244 176.300 -0.092 0.000 1.137 350 R CA 1.475 57.422 56.100 -0.255 0.000 0.951 350 R CB -0.203 29.713 30.300 -0.640 0.000 0.851 350 R HN 0.719 nan 8.270 nan 0.000 0.434 351 E N 0.014 120.204 120.200 -0.016 0.000 2.171 351 E HA -0.225 4.125 4.350 0.001 0.000 0.197 351 E C 1.574 178.244 176.600 0.117 0.000 0.997 351 E CA 1.136 57.561 56.400 0.042 0.000 0.810 351 E CB -0.353 29.390 29.700 0.072 0.000 0.738 351 E HN 0.356 nan 8.360 nan 0.000 0.467 352 F N 0.610 120.586 119.950 0.044 0.000 2.128 352 F HA -0.107 4.421 4.527 0.000 0.000 0.295 352 F C 1.987 177.821 175.800 0.056 0.000 1.100 352 F CA 0.629 58.666 58.000 0.062 0.000 1.260 352 F CB -0.369 38.681 39.000 0.083 0.000 1.009 352 F HN -0.039 nan 8.300 nan 0.000 0.476 353 L N 0.921 122.049 121.223 -0.158 0.000 2.131 353 L HA -0.109 4.232 4.340 0.001 0.000 0.210 353 L C 2.521 179.298 176.870 -0.155 0.000 1.092 353 L CA 1.485 56.195 54.840 -0.216 0.000 0.759 353 L CB -1.033 41.069 42.059 0.071 0.000 0.903 353 L HN 0.123 nan 8.230 nan 0.000 0.435 354 R N -1.115 119.328 120.500 -0.094 0.000 2.148 354 R HA -0.072 4.268 4.340 0.001 0.000 0.227 354 R C 2.071 178.326 176.300 -0.075 0.000 1.103 354 R CA 1.241 57.304 56.100 -0.062 0.000 0.983 354 R CB -0.110 30.159 30.300 -0.052 0.000 0.874 354 R HN 0.519 nan 8.270 nan 0.000 0.451 355 S N -0.253 115.375 115.700 -0.120 0.000 2.593 355 S HA 0.127 4.598 4.470 0.001 0.000 0.217 355 S C 0.953 175.470 174.600 -0.139 0.000 0.966 355 S CA -0.275 57.867 58.200 -0.096 0.000 0.914 355 S CB -0.054 63.128 63.200 -0.030 0.000 0.776 355 S HN 0.063 nan 8.310 nan 0.000 0.523 356 L N 1.457 122.554 121.223 -0.211 0.000 2.468 356 L HA 0.270 4.611 4.340 0.001 0.000 0.253 356 L C 1.392 178.240 176.870 -0.036 0.000 1.237 356 L CA -0.652 54.088 54.840 -0.168 0.000 0.823 356 L CB 0.165 42.112 42.059 -0.186 0.000 1.124 356 L HN 0.195 nan 8.230 nan 0.000 0.504 357 R N 0.548 121.069 120.500 0.036 0.000 2.640 357 R HA -0.096 4.244 4.340 0.001 0.000 0.270 357 R C 0.977 177.326 176.300 0.082 0.000 1.024 357 R CA 0.121 56.281 56.100 0.100 0.000 1.085 357 R CB 0.623 31.058 30.300 0.224 0.000 0.963 357 R HN 0.445 nan 8.270 nan 0.000 0.426 358 K N 5.575 125.968 120.400 -0.012 0.000 2.015 358 K HA -0.184 4.137 4.320 0.001 0.000 0.220 358 K C -0.953 175.554 176.600 -0.156 0.000 1.055 358 K CA 2.311 58.555 56.287 -0.071 0.000 0.951 358 K CB -1.026 31.424 32.500 -0.084 0.000 0.725 358 K HN 0.462 nan 8.250 nan 0.000 0.449 359 P HA -0.216 nan 4.420 nan 0.000 0.217 359 P C 1.185 178.152 177.300 -0.555 0.000 1.162 359 P CA 2.009 64.768 63.100 -0.567 0.000 0.901 359 P CB -0.282 30.839 31.700 -0.965 0.000 0.793 360 F N 0.434 120.242 119.950 -0.236 0.000 2.512 360 F HA 0.023 4.551 4.527 0.001 0.000 0.296 360 F C 2.600 178.340 175.800 -0.099 0.000 1.110 360 F CA 0.968 58.828 58.000 -0.233 0.000 1.446 360 F CB -1.446 37.372 39.000 -0.303 0.000 1.092 360 F HN -0.019 nan 8.300 nan 0.000 0.554 361 S N -0.802 114.952 115.700 0.089 0.000 2.481 361 S HA -0.113 4.357 4.470 0.001 0.000 0.231 361 S C 1.310 175.931 174.600 0.035 0.000 0.996 361 S CA 0.926 59.154 58.200 0.047 0.000 0.942 361 S CB -0.414 62.788 63.200 0.004 0.000 0.768 361 S HN 0.293 nan 8.310 nan 0.000 0.520 362 D N 2.014 122.414 120.400 -0.000 0.000 2.347 362 D HA 0.109 4.750 4.640 0.001 0.000 0.213 362 D C 1.816 178.126 176.300 0.017 0.000 0.985 362 D CA 0.787 54.783 54.000 -0.007 0.000 0.879 362 D CB -0.075 40.694 40.800 -0.051 0.000 0.919 362 D HN 0.727 nan 8.370 nan 0.000 0.526 363 I N -2.545 118.057 120.570 0.052 0.000 3.030 363 I HA -0.025 4.145 4.170 0.001 0.000 0.270 363 I C 1.809 177.997 176.117 0.118 0.000 1.211 363 I CA 0.146 61.509 61.300 0.104 0.000 1.479 363 I CB 0.003 38.113 38.000 0.184 0.000 1.105 363 I HN -0.227 nan 8.210 nan 0.000 0.447 364 I N 1.807 122.456 120.570 0.133 0.000 2.353 364 I HA -0.152 4.019 4.170 0.001 0.000 0.248 364 I C 2.570 178.821 176.117 0.222 0.000 1.119 364 I CA 1.362 62.758 61.300 0.160 0.000 1.417 364 I CB -1.056 37.068 38.000 0.206 0.000 1.078 364 I HN 0.338 nan 8.210 nan 0.000 0.421 365 E N 1.680 121.997 120.200 0.195 0.000 2.051 365 E HA -0.150 4.200 4.350 0.001 0.000 0.192 365 E C -0.622 176.085 176.600 0.178 0.000 0.991 365 E CA 1.611 58.148 56.400 0.228 0.000 0.799 365 E CB -1.139 28.630 29.700 0.115 0.000 0.748 365 E HN 0.210 nan 8.360 nan 0.000 0.449 366 P HA -0.169 nan 4.420 nan 0.000 0.216 366 P C 0.743 178.032 177.300 -0.018 0.000 1.153 366 P CA 1.834 64.934 63.100 0.000 0.000 0.858 366 P CB 0.026 31.674 31.700 -0.086 0.000 0.789 367 K N -1.540 118.789 120.400 -0.118 0.000 2.152 367 K HA -0.120 4.200 4.320 0.001 0.000 0.206 367 K C 1.787 178.359 176.600 -0.045 0.000 1.048 367 K CA 1.498 57.673 56.287 -0.187 0.000 0.933 367 K CB -1.236 31.099 32.500 -0.275 0.000 0.721 367 K HN 0.179 nan 8.250 nan 0.000 0.447 368 F N 1.136 121.122 119.950 0.060 0.000 2.149 368 F HA -0.034 4.494 4.527 0.001 0.000 0.294 368 F C 1.995 177.845 175.800 0.082 0.000 1.095 368 F CA 1.079 59.122 58.000 0.072 0.000 1.276 368 F CB -0.328 38.699 39.000 0.045 0.000 1.023 368 F HN 0.078 nan 8.300 nan 0.000 0.480 369 E N -0.565 119.799 120.200 0.274 0.000 2.097 369 E HA -0.283 4.067 4.350 0.001 0.000 0.196 369 E C 2.013 178.725 176.600 0.187 0.000 1.000 369 E CA 1.729 58.240 56.400 0.185 0.000 0.804 369 E CB -0.485 29.297 29.700 0.136 0.000 0.740 369 E HN 0.473 nan 8.360 nan 0.000 0.454 370 F N 0.971 120.951 119.950 0.050 0.000 2.293 370 F HA 0.063 4.591 4.527 0.000 0.000 0.297 370 F C 2.157 178.028 175.800 0.120 0.000 1.089 370 F CA 0.931 58.956 58.000 0.041 0.000 1.377 370 F CB -0.021 38.953 39.000 -0.044 0.000 1.051 370 F HN -0.070 nan 8.300 nan 0.000 0.511 371 A N 0.499 123.392 122.820 0.121 0.000 1.902 371 A HA -0.130 4.191 4.320 0.001 0.000 0.217 371 A C 2.298 179.905 177.584 0.037 0.000 1.181 371 A CA 2.246 54.335 52.037 0.086 0.000 0.623 371 A CB -1.560 17.531 19.000 0.151 0.000 0.818 371 A HN 0.469 nan 8.150 nan 0.000 0.443 372 V N -1.938 118.016 119.914 0.066 0.000 2.323 372 V HA -0.153 3.968 4.120 0.001 0.000 0.244 372 V C 1.894 177.978 176.094 -0.017 0.000 1.041 372 V CA 2.131 64.454 62.300 0.038 0.000 1.025 372 V CB -0.950 30.915 31.823 0.071 0.000 0.656 372 V HN 0.475 nan 8.190 nan 0.000 0.451 373 K N -0.616 119.770 120.400 -0.023 0.000 2.360 373 K HA -0.071 4.249 4.320 0.001 0.000 0.201 373 K C 1.908 178.468 176.600 -0.067 0.000 1.046 373 K CA 1.731 57.997 56.287 -0.035 0.000 0.945 373 K CB -0.300 32.196 32.500 -0.008 0.000 0.750 373 K HN 0.598 nan 8.250 nan 0.000 0.464 374 F N 2.084 121.806 119.950 -0.381 0.000 2.317 374 F HA 0.083 4.610 4.527 0.000 0.000 0.290 374 F C 1.476 177.112 175.800 -0.275 0.000 1.075 374 F CA 0.607 58.327 58.000 -0.467 0.000 1.380 374 F CB -0.161 38.309 39.000 -0.884 0.000 1.093 374 F HN -0.077 nan 8.300 nan 0.000 0.524 375 N N 0.881 119.395 118.700 -0.311 0.000 2.573 375 N HA -0.033 4.707 4.740 0.001 0.000 0.187 375 N C 1.728 177.102 175.510 -0.227 0.000 1.107 375 N CA 0.881 53.736 53.050 -0.325 0.000 0.918 375 N CB -0.306 38.091 38.487 -0.150 0.000 0.966 375 N HN 0.391 nan 8.380 nan 0.000 0.448 376 A N 0.265 122.982 122.820 -0.173 0.000 2.119 376 A HA 0.058 4.378 4.320 0.001 0.000 0.216 376 A C 2.058 179.572 177.584 -0.116 0.000 1.152 376 A CA 0.351 52.324 52.037 -0.108 0.000 0.708 376 A CB -0.284 18.678 19.000 -0.064 0.000 0.805 376 A HN 0.220 nan 8.150 nan 0.000 0.460 377 L N -0.814 120.296 121.223 -0.189 0.000 2.376 377 L HA -0.031 4.309 4.340 0.001 0.000 0.219 377 L C 0.022 176.817 176.870 -0.124 0.000 1.133 377 L CA 0.534 55.276 54.840 -0.162 0.000 0.816 377 L CB -0.789 41.125 42.059 -0.242 0.000 0.933 377 L HN 0.472 nan 8.230 nan 0.000 0.449 378 E N 0.687 120.792 120.200 -0.159 0.000 2.246 378 E HA -0.197 4.154 4.350 0.001 0.000 0.211 378 E C -0.641 175.951 176.600 -0.013 0.000 1.278 378 E CA 0.018 56.367 56.400 -0.084 0.000 0.694 378 E CB -1.837 27.850 29.700 -0.022 0.000 1.166 378 E HN 0.406 nan 8.360 nan 0.000 0.370 379 L N 1.742 122.869 121.223 -0.161 0.000 2.276 379 L HA 0.295 4.636 4.340 0.001 0.000 0.286 379 L C 0.952 177.775 176.870 -0.079 0.000 1.061 379 L CA -0.749 54.017 54.840 -0.124 0.000 0.807 379 L CB 0.515 42.384 42.059 -0.318 0.000 1.177 379 L HN 0.177 nan 8.230 nan 0.000 0.429 380 D N 0.324 120.728 120.400 0.006 0.000 2.447 380 D HA 0.038 4.678 4.640 0.001 0.000 0.265 380 D C 0.431 176.666 176.300 -0.107 0.000 1.250 380 D CA -0.581 53.401 54.000 -0.030 0.000 1.046 380 D CB 0.619 41.415 40.800 -0.007 0.000 1.095 380 D HN 0.374 nan 8.370 nan 0.000 0.555 381 D N -1.088 119.240 120.400 -0.119 0.000 2.263 381 D HA -0.126 4.514 4.640 0.001 0.000 0.208 381 D C 1.821 177.715 176.300 -0.676 0.000 0.971 381 D CA 1.306 55.144 54.000 -0.269 0.000 0.867 381 D CB -0.020 40.812 40.800 0.053 0.000 0.929 381 D HN 0.464 nan 8.370 nan 0.000 0.492 382 S N 0.606 115.859 115.700 -0.745 0.000 2.395 382 S HA -0.099 4.371 4.470 0.001 0.000 0.225 382 S C 1.521 175.820 174.600 -0.501 0.000 1.027 382 S CA 0.533 58.112 58.200 -1.034 0.000 0.965 382 S CB 0.076 62.747 63.200 -0.882 0.000 0.812 382 S HN -0.019 nan 8.310 nan 0.000 0.482 383 D N 2.307 122.587 120.400 -0.200 0.000 2.117 383 D HA 0.037 4.678 4.640 0.001 0.000 0.198 383 D C 1.984 178.261 176.300 -0.037 0.000 0.982 383 D CA 0.944 54.922 54.000 -0.037 0.000 0.828 383 D CB -0.472 40.303 40.800 -0.041 0.000 0.967 383 D HN 0.374 nan 8.370 nan 0.000 0.464 384 L N 0.684 121.829 121.223 -0.130 0.000 2.141 384 L HA -0.091 4.249 4.340 0.001 0.000 0.209 384 L C 2.509 179.357 176.870 -0.036 0.000 1.094 384 L CA 0.837 55.668 54.840 -0.015 0.000 0.763 384 L CB -0.450 41.585 42.059 -0.040 0.000 0.908 384 L HN -0.037 nan 8.230 nan 0.000 0.437 385 A N 0.511 123.126 122.820 -0.341 0.000 1.877 385 A HA -0.173 4.147 4.320 0.001 0.000 0.216 385 A C 2.268 180.000 177.584 0.247 0.000 1.186 385 A CA 1.543 53.530 52.037 -0.084 0.000 0.620 385 A CB -0.689 18.247 19.000 -0.106 0.000 0.822 385 A HN 0.348 nan 8.150 nan 0.000 0.443 386 L N -2.361 118.940 121.223 0.129 0.000 2.056 386 L HA -0.111 4.229 4.340 0.001 0.000 0.207 386 L C 2.473 179.499 176.870 0.260 0.000 1.078 386 L CA 1.283 56.241 54.840 0.197 0.000 0.749 386 L CB -0.500 41.645 42.059 0.143 0.000 0.901 386 L HN 0.465 nan 8.230 nan 0.000 0.433 387 F N 0.821 120.836 119.950 0.108 0.000 2.095 387 F HA -0.278 4.250 4.527 0.000 0.000 0.298 387 F C 2.347 178.231 175.800 0.140 0.000 1.104 387 F CA 1.516 59.587 58.000 0.118 0.000 1.232 387 F CB -0.075 38.998 39.000 0.121 0.000 0.987 387 F HN -0.089 nan 8.300 nan 0.000 0.475 388 I N 0.382 121.079 120.570 0.211 0.000 2.394 388 I HA -0.212 3.958 4.170 0.001 0.000 0.251 388 I C 2.679 178.931 176.117 0.225 0.000 1.136 388 I CA 1.337 62.723 61.300 0.142 0.000 1.425 388 I CB -2.222 35.854 38.000 0.126 0.000 1.079 388 I HN 0.211 nan 8.210 nan 0.000 0.425 389 A N 0.905 123.927 122.820 0.336 0.000 1.930 389 A HA -0.047 4.273 4.320 0.001 0.000 0.217 389 A C 2.541 180.190 177.584 0.110 0.000 1.175 389 A CA 1.680 53.861 52.037 0.239 0.000 0.627 389 A CB -0.641 18.479 19.000 0.199 0.000 0.815 389 A HN 0.389 nan 8.150 nan 0.000 0.443 390 A N -0.316 122.541 122.820 0.063 0.000 2.015 390 A HA 0.017 4.338 4.320 0.001 0.000 0.219 390 A C 2.046 179.590 177.584 -0.067 0.000 1.163 390 A CA 1.336 53.374 52.037 0.002 0.000 0.646 390 A CB -0.491 18.493 19.000 -0.027 0.000 0.806 390 A HN 0.506 nan 8.150 nan 0.000 0.448 391 I N -0.243 120.248 120.570 -0.131 0.000 2.333 391 I HA -0.147 4.023 4.170 0.001 0.000 0.246 391 I C 2.011 178.112 176.117 -0.027 0.000 1.106 391 I CA 0.583 61.802 61.300 -0.136 0.000 1.411 391 I CB -0.183 37.692 38.000 -0.209 0.000 1.082 391 I HN 0.213 nan 8.210 nan 0.000 0.420 392 I N 0.779 121.360 120.570 0.019 0.000 2.202 392 I HA -0.151 4.019 4.170 0.001 0.000 0.242 392 I C 1.328 177.503 176.117 0.096 0.000 1.091 392 I CA 1.336 62.668 61.300 0.052 0.000 1.368 392 I CB -0.814 37.202 38.000 0.026 0.000 1.058 392 I HN 0.117 nan 8.210 nan 0.000 0.410 393 L N 1.658 122.939 121.223 0.096 0.000 2.389 393 L HA 0.130 4.470 4.340 0.001 0.000 0.265 393 L C -0.165 176.751 176.870 0.077 0.000 1.167 393 L CA -0.038 54.877 54.840 0.125 0.000 1.045 393 L CB 0.511 42.660 42.059 0.149 0.000 1.351 393 L HN 0.232 nan 8.230 nan 0.000 0.419 394 C N 1.991 121.331 119.300 0.067 0.000 2.362 394 C HA 0.467 4.927 4.460 0.001 0.000 0.309 394 C C 1.868 176.879 174.990 0.034 0.000 1.110 394 C CA -0.572 58.468 59.018 0.036 0.000 1.485 394 C CB -0.145 27.606 27.740 0.019 0.000 1.949 394 C HN 0.961 nan 8.230 nan 0.000 0.419 395 G N 3.150 111.967 108.800 0.030 0.000 2.545 395 G HA2 -0.229 3.731 3.960 0.001 0.000 0.222 395 G HA3 -0.229 3.731 3.960 0.001 0.000 0.222 395 G C 0.724 175.627 174.900 0.004 0.000 1.126 395 G CA 1.283 46.396 45.100 0.021 0.000 0.754 395 G HN 0.815 nan 8.290 nan 0.000 0.583 396 D N 0.438 120.834 120.400 -0.007 0.000 2.396 396 D HA 0.098 4.738 4.640 0.001 0.000 0.255 396 D C 0.802 177.067 176.300 -0.059 0.000 1.224 396 D CA 0.147 54.130 54.000 -0.028 0.000 0.894 396 D CB 0.111 40.895 40.800 -0.026 0.000 0.939 396 D HN 0.026 nan 8.370 nan 0.000 0.506 397 R N 0.869 121.338 120.500 -0.050 0.000 2.308 397 R HA 0.245 4.586 4.340 0.001 0.000 0.305 397 R C -2.376 173.823 176.300 -0.168 0.000 1.053 397 R CA -2.330 53.709 56.100 -0.102 0.000 0.957 397 R CB 0.025 30.334 30.300 0.016 0.000 1.022 397 R HN -0.059 nan 8.270 nan 0.000 0.461 398 P HA -0.031 nan 4.420 nan 0.000 0.250 398 P C 0.512 177.742 177.300 -0.116 0.000 1.161 398 P CA 1.079 63.950 63.100 -0.381 0.000 0.863 398 P CB 0.052 31.211 31.700 -0.902 0.000 0.827 399 G N 2.455 111.228 108.800 -0.044 0.000 2.132 399 G HA2 -0.263 3.697 3.960 0.001 0.000 0.234 399 G HA3 -0.263 3.697 3.960 0.001 0.000 0.234 399 G C 0.142 175.062 174.900 0.035 0.000 0.989 399 G CA -0.603 44.508 45.100 0.018 0.000 0.676 399 G HN 0.489 nan 8.290 nan 0.000 0.522 400 L N -0.351 120.886 121.223 0.024 0.000 2.499 400 L HA 0.358 4.698 4.340 0.001 0.000 0.281 400 L C 1.910 178.797 176.870 0.028 0.000 1.234 400 L CA 0.586 55.449 54.840 0.037 0.000 0.839 400 L CB 0.785 42.862 42.059 0.029 0.000 1.104 400 L HN 0.431 nan 8.230 nan 0.000 0.500 401 M N 2.057 121.677 119.600 0.034 0.000 2.530 401 M HA 0.007 4.487 4.480 0.001 0.000 0.245 401 M C 1.132 177.451 176.300 0.032 0.000 1.198 401 M CA 0.732 56.050 55.300 0.030 0.000 1.225 401 M CB 0.091 32.713 32.600 0.036 0.000 1.232 401 M HN 0.561 nan 8.290 nan 0.000 0.494 402 N N 1.567 120.292 118.700 0.042 0.000 2.542 402 N HA 0.023 4.764 4.740 0.001 0.000 0.234 402 N C 1.063 176.587 175.510 0.023 0.000 1.257 402 N CA -0.025 53.047 53.050 0.037 0.000 0.883 402 N CB -0.061 38.451 38.487 0.043 0.000 1.197 402 N HN 0.193 nan 8.380 nan 0.000 0.488 403 V N 1.701 121.628 119.914 0.020 0.000 2.265 403 V HA -0.311 3.809 4.120 0.001 0.000 0.260 403 V C -0.509 175.594 176.094 0.014 0.000 1.084 403 V CA 2.146 64.456 62.300 0.016 0.000 1.086 403 V CB -1.725 30.104 31.823 0.010 0.000 0.704 403 V HN 0.361 nan 8.190 nan 0.000 0.457 404 P HA -0.146 nan 4.420 nan 0.000 0.216 404 P C 1.828 179.132 177.300 0.007 0.000 1.150 404 P CA 1.282 64.387 63.100 0.008 0.000 0.837 404 P CB -0.159 31.545 31.700 0.006 0.000 0.786 405 R N -0.144 120.360 120.500 0.007 0.000 2.081 405 R HA -0.068 4.273 4.340 0.001 0.000 0.235 405 R C 2.001 178.307 176.300 0.010 0.000 1.131 405 R CA 1.236 57.337 56.100 0.002 0.000 0.960 405 R CB -1.317 28.980 30.300 -0.006 0.000 0.856 405 R HN 0.108 nan 8.270 nan 0.000 0.436 406 V N 0.989 120.915 119.914 0.019 0.000 2.323 406 V HA -0.179 3.941 4.120 0.001 0.000 0.244 406 V C 2.257 178.374 176.094 0.038 0.000 1.041 406 V CA 1.645 63.968 62.300 0.038 0.000 1.025 406 V CB -0.438 31.413 31.823 0.046 0.000 0.656 406 V HN 0.365 nan 8.190 nan 0.000 0.451 407 E N 0.161 120.376 120.200 0.026 0.000 2.097 407 E HA -0.283 4.068 4.350 0.001 0.000 0.196 407 E C 2.290 178.900 176.600 0.017 0.000 1.000 407 E CA 1.517 57.929 56.400 0.021 0.000 0.804 407 E CB -0.279 29.429 29.700 0.013 0.000 0.740 407 E HN 0.609 nan 8.360 nan 0.000 0.454 408 A N 1.243 124.069 122.820 0.010 0.000 1.873 408 A HA -0.161 4.159 4.320 0.001 0.000 0.215 408 A C 2.105 179.686 177.584 -0.005 0.000 1.186 408 A CA 1.007 53.042 52.037 -0.003 0.000 0.616 408 A CB -0.360 18.635 19.000 -0.009 0.000 0.823 408 A HN 0.124 nan 8.150 nan 0.000 0.442 409 I N 0.126 120.706 120.570 0.018 0.000 2.286 409 I HA -0.256 3.915 4.170 0.001 0.000 0.248 409 I C 2.613 178.766 176.117 0.060 0.000 1.115 409 I CA 1.837 63.163 61.300 0.044 0.000 1.392 409 I CB -1.498 36.559 38.000 0.094 0.000 1.065 409 I HN 0.589 nan 8.210 nan 0.000 0.418 410 Q N 0.904 120.740 119.800 0.060 0.000 2.084 410 Q HA -0.279 4.062 4.340 0.001 0.000 0.202 410 Q C 1.857 177.888 176.000 0.053 0.000 0.978 410 Q CA 2.225 58.068 55.803 0.066 0.000 0.844 410 Q CB -0.021 28.749 28.738 0.052 0.000 0.898 410 Q HN 0.418 nan 8.270 nan 0.000 0.426 411 D N -0.843 119.570 120.400 0.022 0.000 2.117 411 D HA -0.120 4.521 4.640 0.001 0.000 0.197 411 D C 1.603 177.886 176.300 -0.028 0.000 0.987 411 D CA 1.790 55.793 54.000 0.005 0.000 0.829 411 D CB -0.010 40.782 40.800 -0.012 0.000 0.961 411 D HN 0.250 nan 8.370 nan 0.000 0.460 412 T N 0.014 114.519 114.554 -0.081 0.000 2.746 412 T HA -0.110 4.240 4.350 0.001 0.000 0.267 412 T C 2.070 176.691 174.700 -0.132 0.000 1.039 412 T CA 0.886 62.860 62.100 -0.211 0.000 1.142 412 T CB -0.218 68.388 68.868 -0.436 0.000 0.866 412 T HN 0.200 nan 8.240 nan 0.000 0.444 413 I N 0.557 121.158 120.570 0.052 0.000 2.179 413 I HA -0.129 4.041 4.170 0.001 0.000 0.242 413 I C 2.312 178.554 176.117 0.208 0.000 1.088 413 I CA 1.268 62.730 61.300 0.269 0.000 1.357 413 I CB -0.366 37.793 38.000 0.266 0.000 1.051 413 I HN 0.192 nan 8.210 nan 0.000 0.409 414 L N 0.078 121.394 121.223 0.155 0.000 2.093 414 L HA -0.162 4.178 4.340 0.001 0.000 0.208 414 L C 2.764 179.732 176.870 0.162 0.000 1.085 414 L CA 1.242 56.211 54.840 0.215 0.000 0.755 414 L CB -0.428 41.757 42.059 0.210 0.000 0.904 414 L HN 0.168 nan 8.230 nan 0.000 0.435 415 R N -0.429 120.076 120.500 0.008 0.000 2.092 415 R HA -0.085 4.255 4.340 0.001 0.000 0.231 415 R C 2.400 178.609 176.300 -0.152 0.000 1.119 415 R CA 1.191 57.175 56.100 -0.194 0.000 0.970 415 R CB -0.345 29.824 30.300 -0.217 0.000 0.864 415 R HN 0.323 nan 8.270 nan 0.000 0.440 416 A N 1.189 124.049 122.820 0.067 0.000 1.898 416 A HA -0.140 4.181 4.320 0.001 0.000 0.216 416 A C 2.033 179.780 177.584 0.270 0.000 1.181 416 A CA 0.968 53.150 52.037 0.242 0.000 0.620 416 A CB -0.391 18.818 19.000 0.349 0.000 0.819 416 A HN 0.241 nan 8.150 nan 0.000 0.442 417 L N -0.424 120.947 121.223 0.248 0.000 2.141 417 L HA -0.081 4.259 4.340 0.001 0.000 0.209 417 L C 2.089 179.130 176.870 0.285 0.000 1.094 417 L CA 2.251 57.270 54.840 0.299 0.000 0.763 417 L CB -0.510 41.748 42.059 0.331 0.000 0.908 417 L HN 0.407 nan 8.230 nan 0.000 0.437 418 E N -0.502 119.759 120.200 0.103 0.000 2.072 418 E HA -0.189 4.161 4.350 0.001 0.000 0.190 418 E C 2.196 178.742 176.600 -0.090 0.000 0.982 418 E CA 1.391 57.648 56.400 -0.238 0.000 0.803 418 E CB -0.312 28.939 29.700 -0.747 0.000 0.755 418 E HN 0.624 nan 8.360 nan 0.000 0.453 419 F N -0.301 119.647 119.950 -0.003 0.000 2.113 419 F HA -0.195 4.332 4.527 0.000 0.000 0.297 419 F C 2.669 178.502 175.800 0.056 0.000 1.103 419 F CA 1.107 59.115 58.000 0.013 0.000 1.248 419 F CB -0.271 38.753 39.000 0.040 0.000 0.999 419 F HN 0.204 nan 8.300 nan 0.000 0.475 420 H N 0.719 119.942 119.070 0.255 0.000 2.353 420 H HA -0.181 4.375 4.556 0.001 0.000 0.298 420 H C 2.060 177.469 175.328 0.135 0.000 1.103 420 H CA 1.865 58.014 56.048 0.168 0.000 1.293 420 H CB -0.371 29.480 29.762 0.148 0.000 1.372 420 H HN 0.159 nan 8.280 nan 0.000 0.501 421 L N -0.014 121.264 121.223 0.091 0.000 2.191 421 L HA -0.198 4.143 4.340 0.001 0.000 0.212 421 L C 2.453 179.335 176.870 0.019 0.000 1.103 421 L CA 1.297 56.148 54.840 0.018 0.000 0.769 421 L CB -0.463 41.642 42.059 0.076 0.000 0.908 421 L HN 0.505 nan 8.230 nan 0.000 0.438 422 Q N -0.443 119.377 119.800 0.034 0.000 2.079 422 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 422 Q C 2.412 178.413 176.000 0.001 0.000 0.974 422 Q CA 1.565 57.387 55.803 0.033 0.000 0.840 422 Q CB -0.058 28.720 28.738 0.067 0.000 0.898 422 Q HN 0.562 nan 8.270 nan 0.000 0.430 423 A N 1.388 124.185 122.820 -0.039 0.000 1.843 423 A HA -0.176 4.144 4.320 0.001 0.000 0.213 423 A C 1.858 179.383 177.584 -0.099 0.000 1.202 423 A CA 1.458 53.456 52.037 -0.066 0.000 0.607 423 A CB -0.742 18.216 19.000 -0.070 0.000 0.847 423 A HN 0.290 nan 8.150 nan 0.000 0.445 424 N N -0.133 118.444 118.700 -0.205 0.000 2.205 424 N HA -0.142 4.598 4.740 0.001 0.000 0.186 424 N C 0.171 175.635 175.510 -0.077 0.000 1.015 424 N CA 1.149 54.100 53.050 -0.164 0.000 0.862 424 N CB -0.301 37.986 38.487 -0.332 0.000 0.986 424 N HN 0.647 nan 8.380 nan 0.000 0.429 425 H N -0.596 118.402 119.070 -0.120 0.000 2.380 425 H HA 0.166 4.722 4.556 0.000 0.000 0.231 425 H C -1.678 173.620 175.328 -0.049 0.000 1.415 425 H CA -1.442 54.565 56.048 -0.067 0.000 1.433 425 H CB 1.608 31.341 29.762 -0.048 0.000 1.544 425 H HN 0.275 nan 8.280 nan 0.000 0.503 426 P HA -0.209 nan 4.420 nan 0.000 0.201 426 P C 0.934 178.238 177.300 0.006 0.000 1.046 426 P CA 1.435 64.534 63.100 -0.002 0.000 0.942 426 P CB 0.230 31.914 31.700 -0.026 0.000 0.733 427 D N -0.385 120.013 120.400 -0.003 0.000 2.390 427 D HA 0.137 4.777 4.640 0.001 0.000 0.235 427 D C 0.946 177.255 176.300 0.014 0.000 1.040 427 D CA 0.083 54.084 54.000 0.000 0.000 0.923 427 D CB -0.954 39.843 40.800 -0.006 0.000 0.886 427 D HN 0.297 nan 8.370 nan 0.000 0.532 428 A N -0.312 122.530 122.820 0.037 0.000 2.339 428 A HA 0.147 4.467 4.320 0.001 0.000 0.272 428 A C 1.112 178.720 177.584 0.039 0.000 1.182 428 A CA 0.048 52.122 52.037 0.062 0.000 0.819 428 A CB 0.395 19.466 19.000 0.119 0.000 1.115 428 A HN 0.114 nan 8.150 nan 0.000 0.512 429 Q N -1.780 118.057 119.800 0.060 0.000 3.081 429 Q HA 0.236 4.576 4.340 0.001 0.000 0.214 429 Q C -0.280 175.742 176.000 0.037 0.000 1.170 429 Q CA 0.297 56.131 55.803 0.051 0.000 0.310 429 Q CB -0.378 28.448 28.738 0.147 0.000 5.825 429 Q HN 0.717 nan 8.270 nan 0.000 0.316 430 Y N 1.882 122.212 120.300 0.050 0.000 2.994 430 Y HA -0.003 4.547 4.550 0.000 0.000 0.393 430 Y C 1.382 177.325 175.900 0.072 0.000 1.118 430 Y CA -0.268 57.873 58.100 0.067 0.000 1.906 430 Y CB -0.037 38.456 38.460 0.055 0.000 1.925 430 Y HN 0.262 nan 8.280 nan 0.000 0.446 431 L N 0.074 121.401 121.223 0.173 0.000 2.005 431 L HA -0.185 4.155 4.340 0.001 0.000 0.207 431 L C 2.144 179.099 176.870 0.141 0.000 1.072 431 L CA 1.717 56.624 54.840 0.111 0.000 0.744 431 L CB -0.995 41.083 42.059 0.032 0.000 0.895 431 L HN 0.398 nan 8.230 nan 0.000 0.433 432 F N 2.148 122.122 119.950 0.040 0.000 2.043 432 F HA -0.150 4.377 4.527 0.000 0.000 0.297 432 F C -0.499 175.359 175.800 0.096 0.000 1.121 432 F CA 2.318 60.354 58.000 0.060 0.000 1.199 432 F CB -1.754 37.270 39.000 0.039 0.000 0.968 432 F HN 0.197 nan 8.300 nan 0.000 0.478 433 P HA -0.186 nan 4.420 nan 0.000 0.221 433 P C 0.976 178.285 177.300 0.016 0.000 1.145 433 P CA 1.770 64.908 63.100 0.064 0.000 0.795 433 P CB -0.214 31.627 31.700 0.236 0.000 0.775 434 K N -0.368 120.066 120.400 0.056 0.000 2.103 434 K HA 0.029 4.349 4.320 0.001 0.000 0.204 434 K C 2.253 178.883 176.600 0.050 0.000 1.052 434 K CA 0.808 57.127 56.287 0.053 0.000 0.945 434 K CB -0.388 32.151 32.500 0.066 0.000 0.722 434 K HN 0.176 nan 8.250 nan 0.000 0.443 435 L N 0.861 122.096 121.223 0.020 0.000 2.217 435 L HA -0.113 4.228 4.340 0.001 0.000 0.211 435 L C 2.070 179.027 176.870 0.145 0.000 1.107 435 L CA 0.740 55.650 54.840 0.117 0.000 0.783 435 L CB -0.230 41.891 42.059 0.103 0.000 0.919 435 L HN 0.193 nan 8.230 nan 0.000 0.442 436 L N -0.785 120.396 121.223 -0.070 0.000 2.217 436 L HA -0.171 4.169 4.340 0.001 0.000 0.211 436 L C 2.550 179.422 176.870 0.003 0.000 1.107 436 L CA 0.607 55.393 54.840 -0.090 0.000 0.783 436 L CB -0.262 41.679 42.059 -0.197 0.000 0.919 436 L HN 0.259 nan 8.230 nan 0.000 0.442 437 Q N 0.314 120.131 119.800 0.028 0.000 2.137 437 Q HA -0.129 4.211 4.340 0.001 0.000 0.198 437 Q C 2.121 178.182 176.000 0.101 0.000 0.960 437 Q CA 1.385 57.220 55.803 0.052 0.000 0.847 437 Q CB 0.116 28.883 28.738 0.048 0.000 0.915 437 Q HN 0.078 nan 8.270 nan 0.000 0.448 438 K N -0.186 120.309 120.400 0.158 0.000 2.147 438 K HA -0.075 4.245 4.320 0.001 0.000 0.205 438 K C 1.994 178.734 176.600 0.233 0.000 1.049 438 K CA 1.156 57.587 56.287 0.240 0.000 0.936 438 K CB -0.277 32.379 32.500 0.260 0.000 0.722 438 K HN 0.364 nan 8.250 nan 0.000 0.446 439 M N -0.026 119.691 119.600 0.195 0.000 2.175 439 M HA -0.130 4.350 4.480 0.001 0.000 0.264 439 M C 2.102 178.409 176.300 0.012 0.000 1.063 439 M CA 1.478 56.811 55.300 0.055 0.000 1.119 439 M CB -0.129 32.452 32.600 -0.033 0.000 1.377 439 M HN 0.136 nan 8.290 nan 0.000 0.415 440 A N -0.021 122.815 122.820 0.027 0.000 1.929 440 A HA -0.151 4.170 4.320 0.001 0.000 0.216 440 A C 1.556 179.143 177.584 0.005 0.000 1.176 440 A CA 1.823 53.867 52.037 0.011 0.000 0.628 440 A CB -0.626 18.384 19.000 0.016 0.000 0.816 440 A HN 0.390 nan 8.150 nan 0.000 0.444 441 D N 0.025 120.443 120.400 0.030 0.000 2.178 441 D HA -0.076 4.565 4.640 0.001 0.000 0.202 441 D C 1.758 177.983 176.300 -0.126 0.000 0.974 441 D CA 0.728 54.733 54.000 0.008 0.000 0.841 441 D CB -0.264 40.615 40.800 0.131 0.000 0.953 441 D HN 0.426 nan 8.370 nan 0.000 0.478 442 L N -0.157 120.983 121.223 -0.138 0.000 2.217 442 L HA -0.057 4.283 4.340 0.001 0.000 0.211 442 L C 2.387 179.200 176.870 -0.096 0.000 1.107 442 L CA 0.623 55.323 54.840 -0.233 0.000 0.783 442 L CB -0.001 41.973 42.059 -0.141 0.000 0.919 442 L HN -0.098 nan 8.230 nan 0.000 0.442 443 R N -0.450 120.022 120.500 -0.046 0.000 2.090 443 R HA -0.176 4.164 4.340 0.001 0.000 0.228 443 R C 2.279 178.581 176.300 0.003 0.000 1.110 443 R CA 1.083 57.181 56.100 -0.003 0.000 0.973 443 R CB -0.080 30.218 30.300 -0.003 0.000 0.869 443 R HN 0.132 nan 8.270 nan 0.000 0.440 444 Q N -0.204 119.581 119.800 -0.026 0.000 2.187 444 Q HA -0.026 4.315 4.340 0.001 0.000 0.199 444 Q C 1.724 177.697 176.000 -0.044 0.000 0.957 444 Q CA 1.120 56.908 55.803 -0.024 0.000 0.857 444 Q CB -0.171 28.552 28.738 -0.026 0.000 0.929 444 Q HN 0.304 nan 8.270 nan 0.000 0.453 445 L N -0.787 120.370 121.223 -0.110 0.000 2.056 445 L HA -0.073 4.267 4.340 0.001 0.000 0.207 445 L C 1.922 178.747 176.870 -0.075 0.000 1.078 445 L CA 1.251 55.978 54.840 -0.187 0.000 0.749 445 L CB -0.366 41.434 42.059 -0.431 0.000 0.901 445 L HN 0.093 nan 8.230 nan 0.000 0.433 446 V N -1.194 118.764 119.914 0.073 0.000 2.626 446 V HA -0.224 3.896 4.120 0.001 0.000 0.252 446 V C 2.360 178.585 176.094 0.219 0.000 1.067 446 V CA 1.951 64.414 62.300 0.273 0.000 1.081 446 V CB -0.899 31.090 31.823 0.277 0.000 0.686 446 V HN 0.503 nan 8.190 nan 0.000 0.468 447 T N -0.149 114.475 114.554 0.116 0.000 2.698 447 T HA -0.158 4.193 4.350 0.001 0.000 0.260 447 T C 1.810 176.541 174.700 0.051 0.000 1.044 447 T CA 1.515 63.665 62.100 0.085 0.000 1.149 447 T CB -0.219 68.679 68.868 0.049 0.000 0.864 447 T HN 0.548 nan 8.240 nan 0.000 0.419 448 E N -0.151 120.063 120.200 0.023 0.000 2.209 448 E HA -0.206 4.144 4.350 0.001 0.000 0.196 448 E C 1.941 178.543 176.600 0.003 0.000 0.993 448 E CA 1.097 57.493 56.400 -0.006 0.000 0.819 448 E CB -0.106 29.576 29.700 -0.029 0.000 0.745 448 E HN 0.593 nan 8.360 nan 0.000 0.477 449 H N 0.090 119.124 119.070 -0.060 0.000 2.317 449 H HA 0.095 4.651 4.556 0.000 0.000 0.304 449 H C 1.981 177.259 175.328 -0.082 0.000 1.067 449 H CA 1.557 57.573 56.048 -0.053 0.000 1.352 449 H CB -0.132 29.642 29.762 0.021 0.000 1.398 449 H HN 0.112 nan 8.280 nan 0.000 0.510 450 A N 0.605 123.397 122.820 -0.047 0.000 1.948 450 A HA -0.276 4.044 4.320 0.001 0.000 0.220 450 A C 2.261 179.687 177.584 -0.264 0.000 1.177 450 A CA 2.016 53.917 52.037 -0.227 0.000 0.636 450 A CB -0.678 18.322 19.000 0.000 0.000 0.815 450 A HN 0.690 nan 8.150 nan 0.000 0.449 451 Q N -1.031 118.680 119.800 -0.148 0.000 2.050 451 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 451 Q C 2.212 178.107 176.000 -0.174 0.000 0.980 451 Q CA 1.790 57.515 55.803 -0.129 0.000 0.840 451 Q CB -0.281 28.410 28.738 -0.078 0.000 0.898 451 Q HN 0.723 nan 8.270 nan 0.000 0.424 452 M N -0.536 118.941 119.600 -0.205 0.000 2.229 452 M HA -0.117 4.363 4.480 0.001 0.000 0.264 452 M C 1.895 178.035 176.300 -0.266 0.000 1.063 452 M CA 0.871 56.042 55.300 -0.216 0.000 1.114 452 M CB -0.065 32.418 32.600 -0.194 0.000 1.387 452 M HN 0.275 nan 8.290 nan 0.000 0.420 453 M N -0.344 119.037 119.600 -0.364 0.000 2.254 453 M HA -0.142 4.338 4.480 0.001 0.000 0.265 453 M C 2.061 178.210 176.300 -0.251 0.000 1.066 453 M CA 1.519 56.610 55.300 -0.349 0.000 1.123 453 M CB -1.150 31.079 32.600 -0.618 0.000 1.388 453 M HN 0.228 nan 8.290 nan 0.000 0.425 454 Q N 0.471 120.128 119.800 -0.238 0.000 2.224 454 Q HA -0.065 4.275 4.340 0.001 0.000 0.203 454 Q C 1.905 177.830 176.000 -0.124 0.000 0.970 454 Q CA 1.393 57.104 55.803 -0.153 0.000 0.865 454 Q CB 0.068 28.731 28.738 -0.125 0.000 0.922 454 Q HN 0.214 nan 8.270 nan 0.000 0.445 455 R N -0.398 120.012 120.500 -0.149 0.000 2.200 455 R HA 0.124 4.464 4.340 0.001 0.000 0.208 455 R C 2.000 178.192 176.300 -0.179 0.000 1.033 455 R CA 0.649 56.660 56.100 -0.148 0.000 1.000 455 R CB -0.224 29.981 30.300 -0.158 0.000 0.906 455 R HN 0.395 nan 8.270 nan 0.000 0.462 456 I N 0.461 120.910 120.570 -0.202 0.000 2.500 456 I HA -0.139 4.031 4.170 0.001 0.000 0.252 456 I C 2.384 178.433 176.117 -0.113 0.000 1.142 456 I CA 0.910 62.063 61.300 -0.244 0.000 1.451 456 I CB -0.083 37.751 38.000 -0.277 0.000 1.093 456 I HN 0.032 nan 8.210 nan 0.000 0.430 457 K N 0.934 121.300 120.400 -0.057 0.000 2.366 457 K HA -0.161 4.159 4.320 0.001 0.000 0.198 457 K C 2.001 178.590 176.600 -0.018 0.000 1.044 457 K CA 0.843 57.130 56.287 0.000 0.000 0.973 457 K CB 0.293 32.801 32.500 0.014 0.000 0.767 457 K HN -0.019 nan 8.250 nan 0.000 0.475 458 K N 0.001 120.369 120.400 -0.053 0.000 2.121 458 K HA -0.025 4.295 4.320 0.001 0.000 0.203 458 K C 1.930 178.495 176.600 -0.058 0.000 1.041 458 K CA 1.872 58.129 56.287 -0.049 0.000 0.969 458 K CB -0.348 32.116 32.500 -0.059 0.000 0.799 458 K HN 0.125 nan 8.250 nan 0.000 0.456 459 T N -1.314 113.184 114.554 -0.093 0.000 2.978 459 T HA 0.066 4.417 4.350 0.001 0.000 0.262 459 T C 0.570 175.210 174.700 -0.099 0.000 1.063 459 T CA 0.479 62.516 62.100 -0.104 0.000 1.140 459 T CB -0.148 68.633 68.868 -0.145 0.000 0.886 459 T HN 0.012 nan 8.240 nan 0.000 0.470 460 E N 2.920 123.052 120.200 -0.114 0.000 2.325 460 E HA 0.142 4.492 4.350 0.001 0.000 0.295 460 E C 1.548 178.159 176.600 0.017 0.000 1.461 460 E CA 0.139 56.502 56.400 -0.062 0.000 1.698 460 E CB -0.051 29.584 29.700 -0.108 0.000 1.496 460 E HN 0.791 nan 8.360 nan 0.000 0.474 461 T N -1.918 112.641 114.554 0.008 0.000 2.802 461 T HA -0.215 4.135 4.350 0.001 0.000 0.269 461 T C 1.448 176.181 174.700 0.055 0.000 1.062 461 T CA 1.057 63.173 62.100 0.027 0.000 1.133 461 T CB 0.226 69.102 68.868 0.013 0.000 0.852 461 T HN 0.049 nan 8.240 nan 0.000 0.485 462 E N 1.536 121.776 120.200 0.066 0.000 2.086 462 E HA 0.018 4.369 4.350 0.001 0.000 0.190 462 E C 1.475 178.161 176.600 0.142 0.000 0.975 462 E CA 1.016 57.468 56.400 0.087 0.000 0.813 462 E CB -0.389 29.352 29.700 0.069 0.000 0.768 462 E HN 0.761 nan 8.360 nan 0.000 0.457 463 T N 0.469 115.138 114.554 0.192 0.000 2.919 463 T HA 0.215 4.566 4.350 0.001 0.000 0.302 463 T C 0.424 175.342 174.700 0.363 0.000 1.031 463 T CA -0.373 61.923 62.100 0.327 0.000 1.127 463 T CB 1.061 70.152 68.868 0.372 0.000 0.952 463 T HN 0.008 nan 8.240 nan 0.000 0.540 464 S N 3.351 119.306 115.700 0.426 0.000 2.672 464 S HA 0.690 5.160 4.470 0.001 0.000 0.276 464 S C -0.625 174.107 174.600 0.221 0.000 1.207 464 S CA -1.096 57.238 58.200 0.223 0.000 1.002 464 S CB 1.145 64.376 63.200 0.052 0.000 0.998 464 S HN 0.832 nan 8.310 nan 0.000 0.542 465 L N 2.028 123.326 121.223 0.125 0.000 2.376 465 L HA 0.383 4.723 4.340 0.001 0.000 0.275 465 L C -0.277 176.629 176.870 0.060 0.000 0.987 465 L CA -0.462 54.454 54.840 0.126 0.000 0.828 465 L CB 1.536 43.701 42.059 0.177 0.000 1.249 465 L HN 0.985 nan 8.230 nan 0.000 0.409 466 H N 6.465 125.505 119.070 -0.050 0.000 2.964 466 H HA 0.078 4.634 4.556 0.000 0.000 0.328 466 H C -1.889 173.424 175.328 -0.024 0.000 1.030 466 H CA -0.677 55.334 56.048 -0.062 0.000 1.445 466 H CB 1.311 31.022 29.762 -0.084 0.000 1.449 466 H HN 0.521 nan 8.280 nan 0.000 0.581 467 P HA -0.271 nan 4.420 nan 0.000 0.222 467 P C 1.759 179.032 177.300 -0.046 0.000 1.159 467 P CA 1.359 64.289 63.100 -0.282 0.000 0.920 467 P CB 0.124 31.563 31.700 -0.436 0.000 0.793 468 L N -1.651 119.668 121.223 0.161 0.000 2.141 468 L HA -0.090 4.250 4.340 0.001 0.000 0.209 468 L C 2.165 179.085 176.870 0.083 0.000 1.094 468 L CA 1.614 56.558 54.840 0.172 0.000 0.763 468 L CB -0.937 41.261 42.059 0.232 0.000 0.908 468 L HN -0.057 nan 8.230 nan 0.000 0.437 469 L N -1.503 119.818 121.223 0.164 0.000 2.313 469 L HA -0.109 4.231 4.340 0.001 0.000 0.214 469 L C 2.375 179.294 176.870 0.083 0.000 1.119 469 L CA 0.619 55.505 54.840 0.076 0.000 0.809 469 L CB -0.346 41.832 42.059 0.198 0.000 0.933 469 L HN 0.425 nan 8.230 nan 0.000 0.449 470 Q N -0.054 119.805 119.800 0.097 0.000 1.969 470 Q HA -0.164 4.176 4.340 0.001 0.000 0.198 470 Q C 1.877 177.902 176.000 0.040 0.000 0.978 470 Q CA 1.084 56.946 55.803 0.099 0.000 0.830 470 Q CB -0.095 28.673 28.738 0.049 0.000 0.896 470 Q HN 0.370 nan 8.270 nan 0.000 0.431 471 E N 0.751 120.946 120.200 -0.009 0.000 2.331 471 E HA -0.152 4.198 4.350 0.001 0.000 0.199 471 E C 1.887 178.426 176.600 -0.101 0.000 1.008 471 E CA 0.804 57.181 56.400 -0.038 0.000 0.843 471 E CB -0.144 29.533 29.700 -0.038 0.000 0.761 471 E HN 0.458 nan 8.360 nan 0.000 0.507 472 I N -0.197 120.261 120.570 -0.187 0.000 2.406 472 I HA -0.233 3.937 4.170 0.001 0.000 0.249 472 I C 1.730 177.631 176.117 -0.360 0.000 1.122 472 I CA 0.898 61.988 61.300 -0.350 0.000 1.431 472 I CB -0.070 37.630 38.000 -0.499 0.000 1.087 472 I HN 0.032 nan 8.210 nan 0.000 0.424 473 Y N 0.483 120.784 120.300 0.001 0.000 2.448 473 Y HA 0.065 4.616 4.550 0.001 0.000 0.289 473 Y C 1.304 177.209 175.900 0.009 0.000 1.114 473 Y CA -0.159 57.947 58.100 0.010 0.000 1.235 473 Y CB -0.427 38.049 38.460 0.027 0.000 1.045 473 Y HN -0.056 nan 8.280 nan 0.000 0.554 474 K N 3.245 123.719 120.400 0.123 0.000 2.437 474 K HA -0.094 4.226 4.320 0.001 0.000 0.277 474 K C 0.151 176.796 176.600 0.076 0.000 1.073 474 K CA 0.683 57.020 56.287 0.083 0.000 1.105 474 K CB -0.351 32.177 32.500 0.046 0.000 0.881 474 K HN 0.503 nan 8.250 nan 0.000 0.475 475 D N 0.000 120.458 120.400 0.097 0.000 6.856 475 D HA 0.000 4.640 4.640 0.001 0.000 0.175 475 D CA 0.000 54.071 54.000 0.119 0.000 0.868 475 D CB 0.000 40.857 40.800 0.096 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683