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 2hjh_1_B DATA FIRST_RESID 211 DATA SEQUENCE PLAKKQTVRL IKDLQRXXXX VLCTRLRLSN FFTIDHFIQK LHTARKILVL DATA SEQUENCE TGAGVSTSLG IPDFRSSEGF YSKIKHLGLD DPQDVFNYNI FXHDPSVFYN DATA SEQUENCE IANXVLPPEK IYSPLHSFIK XLQXKGKLLR NYTQNIDNLE SYAGISTDKL DATA SEQUENCE VQCHGSFATA TCVTCHWNLP GERIFNKIRN LELPLCPYCY KKRREYFXXX DATA SEQUENCE XXXXXXXXXX XXSXSERPPY ILNSYGVLKP DITFFGEALP NKFHKSIRED DATA SEQUENCE ILECDLLICI GTSLKVAPVS EIVNXVPSHV PQVLINRDPV KHAEFDLSLL DATA SEQUENCE GYCDDIAAXV AQKCGWTIPH KKWNDLKNKN FKCQEKDKGV YVVTS 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 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P C 0.000 177.298 177.300 -0.003 0.000 1.155 211 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 211 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 212 L N 1.645 122.866 121.223 -0.003 0.000 2.499 212 L HA 0.558 4.898 4.340 0.000 0.000 0.273 212 L C 0.003 176.871 176.870 -0.004 0.000 1.195 212 L CA 0.799 55.638 54.840 -0.003 0.000 0.882 212 L CB -0.162 41.896 42.059 -0.002 0.000 1.133 212 L HN 0.745 nan 8.230 nan 0.000 0.483 213 A N 5.443 128.260 122.820 -0.004 0.000 2.539 213 A HA 0.764 5.084 4.320 0.000 0.000 0.296 213 A C -1.097 176.485 177.584 -0.004 0.000 1.073 213 A CA -0.749 51.285 52.037 -0.005 0.000 0.700 213 A CB 1.317 20.313 19.000 -0.006 0.000 1.296 213 A HN 0.751 nan 8.150 nan 0.000 0.405 214 K N 0.853 121.250 120.400 -0.004 0.000 2.258 214 K HA 0.646 4.966 4.320 0.000 0.000 0.236 214 K C -0.702 175.895 176.600 -0.005 0.000 1.008 214 K CA -0.908 55.377 56.287 -0.004 0.000 0.869 214 K CB 1.340 33.839 32.500 -0.003 0.000 1.171 214 K HN 0.408 nan 8.250 nan 0.000 0.447 215 K N 1.044 121.441 120.400 -0.005 0.000 2.379 215 K HA 0.094 4.414 4.320 0.000 0.000 0.284 215 K C -0.464 176.133 176.600 -0.005 0.000 1.044 215 K CA 0.135 56.419 56.287 -0.005 0.000 0.974 215 K CB 1.113 33.610 32.500 -0.005 0.000 0.962 215 K HN 0.688 nan 8.250 nan 0.000 0.474 216 Q N 2.263 122.060 119.800 -0.005 0.000 2.348 216 Q HA 0.184 4.524 4.340 0.000 0.000 0.265 216 Q C -0.194 175.804 176.000 -0.003 0.000 0.998 216 Q CA -0.748 55.053 55.803 -0.004 0.000 0.831 216 Q CB 0.892 29.628 28.738 -0.003 0.000 1.251 216 Q HN 0.611 nan 8.270 nan 0.000 0.456 217 T N 1.999 116.551 114.554 -0.003 0.000 2.908 217 T HA 0.236 4.586 4.350 0.000 0.000 0.301 217 T C 0.412 175.113 174.700 0.001 0.000 1.019 217 T CA 0.083 62.181 62.100 -0.004 0.000 1.152 217 T CB 0.343 69.205 68.868 -0.009 0.000 0.966 217 T HN 0.569 nan 8.240 nan 0.000 0.540 218 V N 5.767 125.686 119.914 0.008 0.000 2.389 218 V HA 0.214 4.334 4.120 0.000 0.000 0.264 218 V C 0.863 176.970 176.094 0.021 0.000 1.049 218 V CA -0.533 61.780 62.300 0.023 0.000 0.932 218 V CB 0.445 32.296 31.823 0.046 0.000 1.011 218 V HN 0.694 nan 8.190 nan 0.000 0.475 219 R N 4.309 124.817 120.500 0.012 0.000 2.522 219 R HA 0.177 4.517 4.340 0.000 0.000 0.284 219 R C 0.268 176.569 176.300 0.002 0.000 1.032 219 R CA -0.031 56.069 56.100 0.001 0.000 1.049 219 R CB 0.336 30.636 30.300 -0.000 0.000 0.956 219 R HN 0.736 nan 8.270 nan 0.000 0.422 220 L N 5.023 126.239 121.223 -0.012 0.000 2.791 220 L HA 0.227 4.567 4.340 0.000 0.000 0.239 220 L C -0.329 176.504 176.870 -0.062 0.000 1.203 220 L CA -0.316 54.516 54.840 -0.012 0.000 1.002 220 L CB 0.450 42.517 42.059 0.013 0.000 1.295 220 L HN 0.424 nan 8.230 nan 0.000 0.504 221 I N 0.406 120.938 120.570 -0.063 0.000 2.325 221 I HA 0.105 4.275 4.170 0.000 0.000 0.291 221 I C 0.892 176.949 176.117 -0.100 0.000 1.019 221 I CA -1.168 60.081 61.300 -0.085 0.000 1.302 221 I CB 1.088 39.060 38.000 -0.047 0.000 1.401 221 I HN 0.204 nan 8.210 nan 0.000 0.485 222 K N 3.798 124.093 120.400 -0.175 0.000 2.473 222 K HA -0.015 4.305 4.320 0.000 0.000 0.277 222 K C -0.599 175.947 176.600 -0.090 0.000 1.052 222 K CA 0.888 57.021 56.287 -0.257 0.000 1.114 222 K CB 0.078 32.253 32.500 -0.541 0.000 0.869 222 K HN 0.775 nan 8.250 nan 0.000 0.481 223 D N 3.602 124.014 120.400 0.019 0.000 2.837 223 D HA 0.185 4.825 4.640 0.000 0.000 0.220 223 D C -0.868 175.575 176.300 0.238 0.000 1.236 223 D CA -0.584 53.538 54.000 0.203 0.000 0.838 223 D CB 1.025 41.879 40.800 0.091 0.000 1.647 223 D HN 0.376 nan 8.370 nan 0.000 0.486 224 L N 2.504 123.880 121.223 0.254 0.000 2.706 224 L HA 0.063 4.403 4.340 0.000 0.000 0.282 224 L C 2.234 179.133 176.870 0.048 0.000 1.219 224 L CA 0.751 55.655 54.840 0.107 0.000 0.935 224 L CB -0.094 41.963 42.059 -0.003 0.000 1.204 224 L HN 0.677 nan 8.230 nan 0.000 0.491 225 Q N 3.379 123.192 119.800 0.023 0.000 2.020 225 Q HA 0.081 4.421 4.340 0.000 0.000 0.202 225 Q C 1.338 177.307 176.000 -0.053 0.000 0.982 225 Q CA 2.480 58.272 55.803 -0.019 0.000 0.838 225 Q CB -0.360 28.351 28.738 -0.046 0.000 0.899 225 Q HN 0.823 nan 8.270 nan 0.000 0.423 232 L N 2.527 123.758 121.223 0.013 0.000 2.540 232 L HA 0.271 4.611 4.340 0.000 0.000 0.276 232 L C 1.164 178.042 176.870 0.012 0.000 1.212 232 L CA 0.563 55.410 54.840 0.012 0.000 0.893 232 L CB 0.689 42.751 42.059 0.005 0.000 1.138 232 L HN 0.820 nan 8.230 nan 0.000 0.491 233 C N 3.241 122.550 119.300 0.014 0.000 2.657 233 C HA 0.195 4.655 4.460 0.000 0.000 0.420 233 C C 1.891 176.872 174.990 -0.015 0.000 1.323 233 C CA 0.241 59.259 59.018 0.000 0.000 1.894 233 C CB -0.215 27.517 27.740 -0.014 0.000 2.681 233 C HN 1.007 nan 8.230 nan 0.000 0.613 234 T N 2.645 117.186 114.554 -0.022 0.000 3.069 234 T HA 0.139 4.489 4.350 0.000 0.000 0.252 234 T C 0.778 175.456 174.700 -0.036 0.000 1.053 234 T CA -0.117 61.969 62.100 -0.024 0.000 0.964 234 T CB -0.173 68.684 68.868 -0.019 0.000 1.005 234 T HN 0.842 nan 8.240 nan 0.000 0.532 235 R N 1.095 121.562 120.500 -0.056 0.000 2.590 235 R HA 0.516 4.856 4.340 0.000 0.000 0.274 235 R C -0.538 175.726 176.300 -0.060 0.000 1.061 235 R CA -0.101 55.955 56.100 -0.074 0.000 1.081 235 R CB 0.211 30.439 30.300 -0.121 0.000 0.984 235 R HN 0.375 nan 8.270 nan 0.000 0.448 236 L N 4.215 125.409 121.223 -0.049 0.000 2.295 236 L HA 0.518 4.858 4.340 0.000 0.000 0.285 236 L C 0.266 177.117 176.870 -0.031 0.000 1.035 236 L CA -0.829 53.993 54.840 -0.031 0.000 0.806 236 L CB 0.928 42.977 42.059 -0.017 0.000 1.214 236 L HN 0.814 nan 8.230 nan 0.000 0.426 237 R N 2.892 123.384 120.500 -0.014 0.000 2.490 237 R HA 0.619 4.959 4.340 0.000 0.000 0.280 237 R C -0.549 175.776 176.300 0.041 0.000 1.077 237 R CA -0.397 55.709 56.100 0.010 0.000 1.065 237 R CB 0.791 31.113 30.300 0.036 0.000 1.003 237 R HN 0.749 nan 8.270 nan 0.000 0.470 238 L N 2.157 123.418 121.223 0.063 0.000 2.462 238 L HA -0.036 4.304 4.340 0.000 0.000 0.272 238 L C 1.267 178.239 176.870 0.170 0.000 1.166 238 L CA 0.159 55.059 54.840 0.101 0.000 0.880 238 L CB 1.019 43.136 42.059 0.098 0.000 1.142 238 L HN 0.788 nan 8.230 nan 0.000 0.473 239 S N 1.694 117.473 115.700 0.132 0.000 2.442 239 S HA -0.150 4.320 4.470 0.000 0.000 0.236 239 S C 1.176 175.943 174.600 0.278 0.000 1.007 239 S CA 1.686 59.969 58.200 0.138 0.000 0.965 239 S CB -0.390 62.858 63.200 0.080 0.000 0.773 239 S HN 0.854 nan 8.310 nan 0.000 0.504 240 N N -0.340 118.517 118.700 0.261 0.000 2.270 240 N HA 0.260 5.000 4.740 0.000 0.000 0.198 240 N C -0.347 175.152 175.510 -0.018 0.000 1.117 240 N CA -0.117 53.040 53.050 0.178 0.000 0.845 240 N CB 0.228 38.761 38.487 0.077 0.000 0.980 240 N HN 0.308 nan 8.380 nan 0.000 0.486 241 F N 1.059 121.092 119.950 0.138 0.000 3.361 241 F HA 0.256 4.783 4.527 0.001 0.000 0.390 241 F C -1.041 174.993 175.800 0.390 0.000 1.251 241 F CA -1.153 56.866 58.000 0.031 0.000 1.260 241 F CB 0.670 39.674 39.000 0.007 0.000 1.847 241 F HN 0.015 nan 8.300 nan 0.000 0.673 242 F N 0.308 120.557 119.950 0.498 0.000 2.839 242 F HA 0.268 4.795 4.527 0.000 0.000 0.355 242 F C 0.817 176.767 175.800 0.250 0.000 0.904 242 F CA 0.217 58.425 58.000 0.346 0.000 1.098 242 F CB -0.435 38.716 39.000 0.252 0.000 0.982 242 F HN 0.116 nan 8.300 nan 0.000 0.600 243 T N -0.373 113.961 114.554 -0.367 0.000 2.793 243 T HA 0.383 4.733 4.350 0.000 0.000 0.299 243 T C 1.219 175.725 174.700 -0.323 0.000 1.038 243 T CA -0.328 61.565 62.100 -0.345 0.000 0.948 243 T CB 1.229 69.578 68.868 -0.865 0.000 1.231 243 T HN 0.179 nan 8.240 nan 0.000 0.538 244 I N 0.321 120.616 120.570 -0.458 0.000 2.339 244 I HA -0.051 4.119 4.170 0.000 0.000 0.245 244 I C 2.114 178.087 176.117 -0.240 0.000 1.096 244 I CA 0.929 62.023 61.300 -0.342 0.000 1.408 244 I CB -0.414 37.319 38.000 -0.446 0.000 1.092 244 I HN 0.580 nan 8.210 nan 0.000 0.423 245 D N 0.316 120.528 120.400 -0.312 0.000 2.182 245 D HA -0.207 4.433 4.640 0.000 0.000 0.201 245 D C 1.952 178.107 176.300 -0.242 0.000 0.986 245 D CA 1.469 55.314 54.000 -0.259 0.000 0.847 245 D CB -0.477 40.167 40.800 -0.258 0.000 0.942 245 D HN 0.511 nan 8.370 nan 0.000 0.467 246 H N -1.004 117.807 119.070 -0.432 0.000 2.326 246 H HA -0.104 4.452 4.556 0.000 0.000 0.301 246 H C 1.893 176.902 175.328 -0.532 0.000 1.081 246 H CA 0.647 56.303 56.048 -0.655 0.000 1.334 246 H CB -0.059 28.986 29.762 -1.195 0.000 1.385 246 H HN 0.030 nan 8.280 nan 0.000 0.504 247 F N 1.643 121.319 119.950 -0.456 0.000 2.091 247 F HA -0.234 4.294 4.527 0.000 0.000 0.299 247 F C 2.130 177.913 175.800 -0.027 0.000 1.103 247 F CA 1.342 59.322 58.000 -0.032 0.000 1.228 247 F CB -0.810 38.190 39.000 -0.001 0.000 0.984 247 F HN 0.047 nan 8.300 nan 0.000 0.477 248 I N 0.330 120.810 120.570 -0.151 0.000 2.127 248 I HA -0.370 3.800 4.170 0.000 0.000 0.241 248 I C 2.899 178.921 176.117 -0.158 0.000 1.075 248 I CA 1.977 63.094 61.300 -0.305 0.000 1.334 248 I CB -1.334 36.513 38.000 -0.256 0.000 1.040 248 I HN 0.321 nan 8.210 nan 0.000 0.405 249 Q N 0.798 120.591 119.800 -0.012 0.000 2.135 249 Q HA -0.301 4.039 4.340 0.000 0.000 0.204 249 Q C 2.155 178.225 176.000 0.115 0.000 0.981 249 Q CA 2.204 58.057 55.803 0.084 0.000 0.856 249 Q CB -0.772 27.999 28.738 0.054 0.000 0.902 249 Q HN 0.319 nan 8.270 nan 0.000 0.425 250 K N 0.180 120.671 120.400 0.151 0.000 2.057 250 K HA 0.059 4.379 4.320 0.000 0.000 0.207 250 K C 1.960 178.655 176.600 0.158 0.000 1.049 250 K CA 1.254 57.684 56.287 0.239 0.000 0.931 250 K CB -0.555 32.232 32.500 0.480 0.000 0.714 250 K HN 0.546 nan 8.250 nan 0.000 0.440 251 L N -0.023 121.211 121.223 0.020 0.000 2.042 251 L HA -0.246 4.094 4.340 0.000 0.000 0.210 251 L C 2.451 179.361 176.870 0.067 0.000 1.076 251 L CA 1.430 56.238 54.840 -0.054 0.000 0.749 251 L CB -0.547 41.258 42.059 -0.423 0.000 0.893 251 L HN 0.393 nan 8.230 nan 0.000 0.432 252 H N -0.825 118.275 119.070 0.050 0.000 2.357 252 H HA -0.106 4.450 4.556 0.000 0.000 0.301 252 H C 2.379 177.786 175.328 0.131 0.000 1.082 252 H CA 2.087 58.211 56.048 0.126 0.000 1.342 252 H CB -0.246 29.520 29.762 0.008 0.000 1.389 252 H HN 0.433 nan 8.280 nan 0.000 0.511 253 T N -1.614 113.067 114.554 0.211 0.000 3.067 253 T HA 0.331 4.681 4.350 0.000 0.000 0.257 253 T C 1.089 175.864 174.700 0.125 0.000 1.105 253 T CA 0.247 62.435 62.100 0.148 0.000 1.104 253 T CB -0.108 68.832 68.868 0.120 0.000 0.925 253 T HN 0.294 nan 8.240 nan 0.000 0.498 254 A N 0.770 123.671 122.820 0.135 0.000 2.425 254 A HA 0.698 5.018 4.320 0.000 0.000 0.249 254 A C 1.499 179.133 177.584 0.083 0.000 1.084 254 A CA -0.010 52.095 52.037 0.113 0.000 0.781 254 A CB 0.259 19.338 19.000 0.131 0.000 1.019 254 A HN 0.649 nan 8.150 nan 0.000 0.490 255 R N 0.975 121.512 120.500 0.063 0.000 2.419 255 R HA 0.259 4.599 4.340 0.000 0.000 0.235 255 R C 0.292 176.608 176.300 0.028 0.000 0.899 255 R CA 0.637 56.759 56.100 0.037 0.000 1.048 255 R CB 0.107 30.424 30.300 0.029 0.000 1.182 255 R HN 0.556 nan 8.270 nan 0.000 0.544 256 K N 1.031 121.455 120.400 0.041 0.000 3.207 256 K HA 0.397 4.717 4.320 0.000 0.000 0.166 256 K C -1.197 175.434 176.600 0.051 0.000 1.079 256 K CA -0.303 56.006 56.287 0.037 0.000 0.818 256 K CB 0.390 32.910 32.500 0.033 0.000 0.967 256 K HN 0.313 nan 8.250 nan 0.000 0.594 257 I N 1.520 122.127 120.570 0.061 0.000 2.496 257 I HA 0.075 4.245 4.170 0.000 0.000 0.285 257 I C 0.083 176.254 176.117 0.091 0.000 1.080 257 I CA -0.720 60.633 61.300 0.087 0.000 1.404 257 I CB 0.491 38.558 38.000 0.111 0.000 1.403 257 I HN -0.010 nan 8.210 nan 0.000 0.539 258 L N 8.134 129.418 121.223 0.102 0.000 2.272 258 L HA 0.416 4.756 4.340 0.000 0.000 0.289 258 L C -0.357 176.600 176.870 0.145 0.000 1.032 258 L CA -0.258 54.661 54.840 0.132 0.000 0.810 258 L CB 1.466 43.582 42.059 0.095 0.000 1.205 258 L HN 0.242 nan 8.230 nan 0.000 0.422 259 V N 6.067 126.082 119.914 0.168 0.000 2.384 259 V HA 0.436 4.556 4.120 0.000 0.000 0.287 259 V C -0.210 175.985 176.094 0.168 0.000 1.020 259 V CA -0.672 61.723 62.300 0.158 0.000 0.850 259 V CB 1.729 33.646 31.823 0.157 0.000 0.987 259 V HN 0.560 nan 8.190 nan 0.000 0.436 260 L N 6.155 127.459 121.223 0.134 0.000 2.298 260 L HA 0.764 5.104 4.340 0.000 0.000 0.284 260 L C 0.165 177.081 176.870 0.077 0.000 1.013 260 L CA 0.058 54.974 54.840 0.126 0.000 0.824 260 L CB 1.654 43.774 42.059 0.102 0.000 1.221 260 L HN 0.893 nan 8.230 nan 0.000 0.418 261 T N 1.039 115.633 114.554 0.068 0.000 2.924 261 T HA 0.903 5.253 4.350 0.000 0.000 0.291 261 T C -0.057 174.658 174.700 0.025 0.000 1.045 261 T CA -0.403 61.716 62.100 0.031 0.000 1.015 261 T CB 2.111 70.993 68.868 0.022 0.000 1.103 261 T HN 0.656 nan 8.240 nan 0.000 0.496 262 G N -0.621 108.190 108.800 0.019 0.000 3.135 262 G HA2 0.628 4.588 3.960 0.000 0.000 0.278 262 G HA3 0.628 4.588 3.960 0.000 0.000 0.278 262 G C 0.694 175.628 174.900 0.057 0.000 1.302 262 G CA -0.393 44.725 45.100 0.030 0.000 0.880 262 G HN 0.986 nan 8.290 nan 0.000 0.574 263 A N -0.789 122.088 122.820 0.095 0.000 2.119 263 A HA 0.268 4.588 4.320 0.000 0.000 0.217 263 A C 2.385 180.024 177.584 0.091 0.000 1.153 263 A CA 1.955 54.074 52.037 0.137 0.000 0.692 263 A CB -0.750 18.399 19.000 0.248 0.000 0.799 263 A HN 1.256 nan 8.150 nan 0.000 0.458 264 G N 0.107 108.942 108.800 0.057 0.000 2.462 264 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 264 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 264 G C 1.424 176.337 174.900 0.022 0.000 1.121 264 G CA 1.548 46.668 45.100 0.034 0.000 0.758 264 G HN 1.055 nan 8.290 nan 0.000 0.559 265 V N -2.610 117.302 119.914 -0.003 0.000 3.573 265 V HA 0.273 4.393 4.120 0.000 0.000 0.270 265 V C 1.778 177.863 176.094 -0.014 0.000 1.221 265 V CA 1.661 63.914 62.300 -0.077 0.000 1.163 265 V CB 0.420 32.117 31.823 -0.210 0.000 0.847 265 V HN 0.125 nan 8.190 nan 0.000 0.468 266 S N 0.646 116.401 115.700 0.091 0.000 2.603 266 S HA 0.069 4.539 4.470 0.000 0.000 0.232 266 S C 1.766 176.433 174.600 0.111 0.000 1.016 266 S CA 0.679 58.979 58.200 0.168 0.000 0.976 266 S CB 0.355 63.672 63.200 0.196 0.000 0.921 266 S HN 0.891 nan 8.310 nan 0.000 0.516 267 T N 0.558 115.162 114.554 0.083 0.000 3.035 267 T HA -0.059 4.291 4.350 0.000 0.000 0.268 267 T C 1.888 176.626 174.700 0.064 0.000 1.109 267 T CA 1.164 63.306 62.100 0.069 0.000 1.119 267 T CB -0.450 68.463 68.868 0.074 0.000 0.900 267 T HN 0.388 nan 8.240 nan 0.000 0.503 268 S N 1.757 117.496 115.700 0.064 0.000 2.474 268 S HA 0.114 4.584 4.470 0.000 0.000 0.235 268 S C 1.722 176.343 174.600 0.035 0.000 0.997 268 S CA 0.313 58.534 58.200 0.035 0.000 0.949 268 S CB -0.792 62.420 63.200 0.019 0.000 0.766 268 S HN 0.566 nan 8.310 nan 0.000 0.517 269 L N 0.878 122.135 121.223 0.057 0.000 2.592 269 L HA 0.383 4.723 4.340 0.000 0.000 0.227 269 L C 1.750 178.641 176.870 0.035 0.000 1.127 269 L CA 0.303 55.176 54.840 0.054 0.000 0.884 269 L CB -0.563 41.546 42.059 0.084 0.000 1.065 269 L HN 0.533 nan 8.230 nan 0.000 0.457 270 G N 0.864 109.681 108.800 0.029 0.000 2.141 270 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 270 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 270 G C 0.169 175.076 174.900 0.011 0.000 0.982 270 G CA -0.329 44.780 45.100 0.015 0.000 0.662 270 G HN 0.280 nan 8.290 nan 0.000 0.527 271 I N 1.805 122.388 120.570 0.022 0.000 2.325 271 I HA 0.263 4.433 4.170 0.000 0.000 0.291 271 I C -1.742 174.370 176.117 -0.007 0.000 1.019 271 I CA -2.225 59.080 61.300 0.008 0.000 1.302 271 I CB 1.262 39.282 38.000 0.033 0.000 1.401 271 I HN -0.128 nan 8.210 nan 0.000 0.485 272 P HA -0.023 nan 4.420 nan 0.000 0.268 272 P C -0.896 176.345 177.300 -0.098 0.000 1.208 272 P CA -0.131 62.926 63.100 -0.071 0.000 0.777 272 P CB 0.396 32.030 31.700 -0.110 0.000 0.875 273 D N 0.721 121.082 120.400 -0.065 0.000 2.469 273 D HA 0.127 4.767 4.640 0.000 0.000 0.278 273 D C 0.467 176.645 176.300 -0.202 0.000 1.231 273 D CA 0.043 54.022 54.000 -0.036 0.000 1.075 273 D CB -0.110 40.731 40.800 0.068 0.000 1.121 273 D HN 0.172 nan 8.370 nan 0.000 0.571 274 F N -1.312 118.547 119.950 -0.150 0.000 2.274 274 F HA 0.299 4.826 4.527 -0.000 0.000 0.288 274 F C 2.526 178.162 175.800 -0.274 0.000 1.069 274 F CA 0.445 58.228 58.000 -0.362 0.000 1.343 274 F CB 0.010 38.672 39.000 -0.564 0.000 1.089 274 F HN 0.092 nan 8.300 nan 0.000 0.517 275 R N -0.420 120.137 120.500 0.097 0.000 2.335 275 R HA 0.153 4.493 4.340 0.000 0.000 0.210 275 R C 1.036 177.409 176.300 0.121 0.000 0.892 275 R CA 0.328 56.528 56.100 0.166 0.000 1.048 275 R CB 0.300 30.710 30.300 0.183 0.000 1.067 275 R HN 0.254 nan 8.270 nan 0.000 0.524 276 S N -1.145 114.600 115.700 0.075 0.000 2.652 276 S HA 0.112 4.582 4.470 0.000 0.000 0.267 276 S C 1.240 175.869 174.600 0.049 0.000 1.201 276 S CA -0.451 57.782 58.200 0.055 0.000 0.996 276 S CB 1.585 64.808 63.200 0.039 0.000 1.054 276 S HN -0.057 nan 8.310 nan 0.000 0.561 277 S N -0.015 115.706 115.700 0.035 0.000 2.383 277 S HA 0.027 4.497 4.470 0.000 0.000 0.227 277 S C 1.864 176.473 174.600 0.015 0.000 1.026 277 S CA 1.451 59.667 58.200 0.027 0.000 0.981 277 S CB -0.889 62.322 63.200 0.019 0.000 0.818 277 S HN 0.932 nan 8.310 nan 0.000 0.472 278 E N 0.521 120.727 120.200 0.010 0.000 2.451 278 E HA 0.474 4.824 4.350 0.000 0.000 0.194 278 E C 0.440 177.033 176.600 -0.012 0.000 1.027 278 E CA 0.196 56.594 56.400 -0.004 0.000 0.914 278 E CB -0.185 29.513 29.700 -0.004 0.000 1.054 278 E HN 0.572 nan 8.360 nan 0.000 0.461 279 G N -2.329 106.468 108.800 -0.006 0.000 2.557 279 G HA2 0.465 4.425 3.960 0.000 0.000 0.292 279 G HA3 0.465 4.425 3.960 0.000 0.000 0.292 279 G C 1.153 176.016 174.900 -0.061 0.000 1.237 279 G CA 0.031 45.100 45.100 -0.050 0.000 0.978 279 G HN 0.611 nan 8.290 nan 0.000 0.498 280 F N -1.520 118.317 119.950 -0.188 0.000 2.095 280 F HA -0.047 4.480 4.527 0.000 0.000 0.298 280 F C 2.301 178.155 175.800 0.089 0.000 1.104 280 F CA 2.055 59.973 58.000 -0.138 0.000 1.232 280 F CB -1.544 37.238 39.000 -0.364 0.000 0.987 280 F HN 0.636 nan 8.300 nan 0.000 0.475 281 Y N 1.007 121.359 120.300 0.087 0.000 2.207 281 Y HA -0.317 4.233 4.550 0.000 0.000 0.287 281 Y C 3.046 178.989 175.900 0.071 0.000 1.156 281 Y CA 1.431 59.602 58.100 0.118 0.000 1.182 281 Y CB -0.354 38.195 38.460 0.148 0.000 0.979 281 Y HN 0.477 nan 8.280 nan 0.000 0.521 282 S N 0.215 116.038 115.700 0.204 0.000 2.383 282 S HA -0.187 4.283 4.470 0.000 0.000 0.227 282 S C 1.659 176.330 174.600 0.117 0.000 1.026 282 S CA 1.193 59.471 58.200 0.129 0.000 0.981 282 S CB -0.320 62.925 63.200 0.074 0.000 0.818 282 S HN 0.385 nan 8.310 nan 0.000 0.472 283 K N 0.876 121.335 120.400 0.098 0.000 2.057 283 K HA 0.153 4.473 4.320 0.000 0.000 0.206 283 K C 2.055 178.720 176.600 0.109 0.000 1.050 283 K CA 1.517 57.861 56.287 0.096 0.000 0.935 283 K CB -0.395 32.135 32.500 0.050 0.000 0.715 283 K HN 0.413 nan 8.250 nan 0.000 0.439 284 I N 1.199 121.832 120.570 0.105 0.000 2.202 284 I HA -0.263 3.907 4.170 0.000 0.000 0.242 284 I C 2.480 178.635 176.117 0.064 0.000 1.091 284 I CA 1.125 62.469 61.300 0.074 0.000 1.368 284 I CB -0.164 37.888 38.000 0.087 0.000 1.058 284 I HN 0.103 nan 8.210 nan 0.000 0.410 285 K N 0.183 120.636 120.400 0.087 0.000 2.074 285 K HA -0.303 4.017 4.320 0.000 0.000 0.209 285 K C 2.262 178.913 176.600 0.084 0.000 1.048 285 K CA 1.894 58.222 56.287 0.069 0.000 0.926 285 K CB -0.207 32.340 32.500 0.079 0.000 0.713 285 K HN 0.311 nan 8.250 nan 0.000 0.444 286 H N 0.418 119.499 119.070 0.020 0.000 2.457 286 H HA 0.018 4.574 4.556 0.000 0.000 0.294 286 H C 1.734 177.065 175.328 0.006 0.000 1.064 286 H CA 1.144 57.200 56.048 0.013 0.000 1.330 286 H CB -0.027 29.744 29.762 0.014 0.000 1.395 286 H HN 0.135 nan 8.280 nan 0.000 0.541 287 L N -1.464 119.745 121.223 -0.023 0.000 2.275 287 L HA -0.000 4.340 4.340 0.000 0.000 0.215 287 L C 1.894 178.713 176.870 -0.086 0.000 1.119 287 L CA 1.156 55.954 54.840 -0.071 0.000 0.790 287 L CB -0.009 42.038 42.059 -0.021 0.000 0.919 287 L HN 0.655 nan 8.230 nan 0.000 0.443 288 G N -1.181 107.580 108.800 -0.065 0.000 2.260 288 G HA2 -0.181 3.780 3.960 0.000 0.000 0.179 288 G HA3 -0.181 3.780 3.960 0.000 0.000 0.179 288 G C -0.098 174.783 174.900 -0.032 0.000 1.002 288 G CA -0.650 44.417 45.100 -0.054 0.000 0.677 288 G HN 0.034 nan 8.290 nan 0.000 0.486 289 L N 2.280 123.489 121.223 -0.024 0.000 2.477 289 L HA 0.472 4.812 4.340 0.000 0.000 0.272 289 L C 1.867 178.723 176.870 -0.024 0.000 1.157 289 L CA 1.557 56.383 54.840 -0.022 0.000 0.889 289 L CB -0.059 41.987 42.059 -0.022 0.000 1.158 289 L HN 0.431 nan 8.230 nan 0.000 0.473 290 D N 1.972 122.356 120.400 -0.027 0.000 2.116 290 D HA -0.170 4.470 4.640 0.000 0.000 0.193 290 D C 0.701 176.975 176.300 -0.043 0.000 0.998 290 D CA 1.785 55.767 54.000 -0.030 0.000 0.836 290 D CB 0.000 40.783 40.800 -0.028 0.000 0.951 290 D HN 0.637 nan 8.370 nan 0.000 0.449 291 D N -1.271 119.097 120.400 -0.054 0.000 2.462 291 D HA 0.240 4.881 4.640 0.000 0.000 0.245 291 D C -1.933 174.307 176.300 -0.100 0.000 1.122 291 D CA -2.208 51.739 54.000 -0.088 0.000 0.864 291 D CB 2.146 42.892 40.800 -0.090 0.000 1.098 291 D HN -0.003 nan 8.370 nan 0.000 0.541 292 P HA -0.132 nan 4.420 nan 0.000 0.222 292 P C 1.391 178.608 177.300 -0.139 0.000 1.147 292 P CA 1.044 64.086 63.100 -0.096 0.000 0.790 292 P CB 0.196 31.866 31.700 -0.049 0.000 0.780 293 Q N 0.898 120.514 119.800 -0.307 0.000 2.197 293 Q HA -0.248 4.092 4.340 0.000 0.000 0.207 293 Q C 1.804 177.779 176.000 -0.041 0.000 0.984 293 Q CA 2.242 57.900 55.803 -0.242 0.000 0.869 293 Q CB -1.979 26.532 28.738 -0.378 0.000 0.906 293 Q HN 0.257 nan 8.270 nan 0.000 0.426 294 D N 0.138 120.513 120.400 -0.042 0.000 2.172 294 D HA -0.169 4.471 4.640 0.000 0.000 0.196 294 D C 1.989 178.337 176.300 0.080 0.000 0.999 294 D CA 2.205 56.222 54.000 0.027 0.000 0.856 294 D CB -0.386 40.419 40.800 0.007 0.000 0.934 294 D HN 0.677 nan 8.370 nan 0.000 0.453 295 V N -2.112 117.789 119.914 -0.022 0.000 2.759 295 V HA -0.105 4.015 4.120 0.000 0.000 0.256 295 V C 1.475 177.542 176.094 -0.045 0.000 1.080 295 V CA 1.241 63.487 62.300 -0.090 0.000 1.101 295 V CB -0.942 30.674 31.823 -0.345 0.000 0.698 295 V HN 0.071 nan 8.190 nan 0.000 0.477 296 F N 0.911 121.029 119.950 0.280 0.000 2.647 296 F HA 0.441 4.968 4.527 0.000 0.000 0.300 296 F C 0.920 176.934 175.800 0.358 0.000 1.106 296 F CA -0.536 57.525 58.000 0.101 0.000 1.313 296 F CB 0.002 39.096 39.000 0.157 0.000 1.007 296 F HN 0.137 nan 8.300 nan 0.000 0.536 297 N N 0.823 119.855 118.700 0.553 0.000 2.408 297 N HA -0.089 4.651 4.740 0.000 0.000 0.257 297 N C 0.936 176.818 175.510 0.621 0.000 1.064 297 N CA 0.053 53.415 53.050 0.520 0.000 0.952 297 N CB 0.482 39.144 38.487 0.293 0.000 1.093 297 N HN 0.230 nan 8.380 nan 0.000 0.490 298 Y N 5.660 126.227 120.300 0.444 0.000 2.128 298 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 298 Y C 1.566 177.573 175.900 0.177 0.000 1.154 298 Y CA 1.890 60.108 58.100 0.197 0.000 1.149 298 Y CB -0.136 38.392 38.460 0.113 0.000 0.976 298 Y HN 0.602 nan 8.280 nan 0.000 0.505 299 N N 0.409 119.176 118.700 0.112 0.000 2.188 299 N HA -0.170 4.570 4.740 0.000 0.000 0.184 299 N C 2.055 177.604 175.510 0.064 0.000 1.018 299 N CA 1.782 54.839 53.050 0.012 0.000 0.858 299 N CB -0.362 38.197 38.487 0.121 0.000 0.989 299 N HN 0.447 nan 8.380 nan 0.000 0.426 300 I N 0.438 121.085 120.570 0.128 0.000 2.226 300 I HA -0.212 3.958 4.170 0.000 0.000 0.245 300 I C 1.412 177.605 176.117 0.126 0.000 1.100 300 I CA 0.448 61.831 61.300 0.138 0.000 1.374 300 I CB -0.274 37.819 38.000 0.155 0.000 1.057 300 I HN -0.006 nan 8.210 nan 0.000 0.413 304 D N 0.296 120.671 120.400 -0.041 0.000 2.668 304 D HA 0.124 4.764 4.640 0.000 0.000 0.234 304 D C -2.419 173.788 176.300 -0.154 0.000 1.349 304 D CA -1.289 52.667 54.000 -0.073 0.000 0.889 304 D CB 1.294 42.100 40.800 0.010 0.000 1.520 304 D HN 0.018 nan 8.370 nan 0.000 0.521 305 P HA -0.079 nan 4.420 nan 0.000 0.234 305 P C 1.170 178.496 177.300 0.043 0.000 1.167 305 P CA 0.531 63.343 63.100 -0.479 0.000 0.763 305 P CB 0.126 31.331 31.700 -0.824 0.000 0.835 306 S N -1.166 114.564 115.700 0.050 0.000 2.453 306 S HA -0.065 4.405 4.470 0.000 0.000 0.231 306 S C 1.919 176.597 174.600 0.129 0.000 1.005 306 S CA 0.690 58.964 58.200 0.123 0.000 0.949 306 S CB -1.576 61.651 63.200 0.046 0.000 0.774 306 S HN -0.033 nan 8.310 nan 0.000 0.510 307 V N 1.248 121.230 119.914 0.112 0.000 2.295 307 V HA -0.109 4.011 4.120 0.000 0.000 0.246 307 V C 2.117 178.299 176.094 0.147 0.000 1.049 307 V CA 2.172 64.538 62.300 0.110 0.000 1.024 307 V CB -0.997 30.890 31.823 0.107 0.000 0.648 307 V HN 0.610 nan 8.190 nan 0.000 0.447 308 F N 0.002 120.021 119.950 0.114 0.000 2.146 308 F HA -0.170 4.357 4.527 0.000 0.000 0.298 308 F C 2.180 178.031 175.800 0.086 0.000 1.096 308 F CA 1.547 59.614 58.000 0.110 0.000 1.275 308 F CB -0.441 38.773 39.000 0.357 0.000 1.008 308 F HN 0.164 nan 8.300 nan 0.000 0.480 309 Y N -0.042 120.336 120.300 0.130 0.000 2.509 309 Y HA -0.126 4.424 4.550 0.000 0.000 0.293 309 Y C 2.204 178.064 175.900 -0.067 0.000 1.133 309 Y CA 0.871 58.970 58.100 -0.002 0.000 1.283 309 Y CB -0.546 38.028 38.460 0.190 0.000 1.001 309 Y HN 0.209 nan 8.280 nan 0.000 0.555 310 N N 1.296 120.044 118.700 0.079 0.000 2.223 310 N HA -0.163 4.577 4.740 0.000 0.000 0.185 310 N C 1.258 176.738 175.510 -0.051 0.000 1.016 310 N CA 1.776 54.837 53.050 0.019 0.000 0.863 310 N CB -0.192 38.305 38.487 0.016 0.000 0.983 310 N HN 0.420 nan 8.380 nan 0.000 0.429 311 I N -3.395 117.088 120.570 -0.145 0.000 4.082 311 I HA 0.544 4.714 4.170 0.000 0.000 0.337 311 I C 1.616 177.591 176.117 -0.237 0.000 1.352 311 I CA -0.166 61.032 61.300 -0.170 0.000 1.097 311 I CB -0.499 37.403 38.000 -0.163 0.000 1.048 311 I HN -0.004 nan 8.210 nan 0.000 0.393 312 A N 2.269 124.851 122.820 -0.397 0.000 1.978 312 A HA -0.157 4.163 4.320 0.000 0.000 0.220 312 A C 1.518 179.016 177.584 -0.145 0.000 1.170 312 A CA 1.409 53.205 52.037 -0.403 0.000 0.636 312 A CB -1.282 17.407 19.000 -0.518 0.000 0.810 312 A HN 0.761 nan 8.150 nan 0.000 0.448 316 L N 4.778 125.811 121.223 -0.316 0.000 2.462 316 L HA 0.389 4.729 4.340 0.000 0.000 0.272 316 L C -1.322 175.337 176.870 -0.353 0.000 1.166 316 L CA -0.797 53.641 54.840 -0.670 0.000 0.880 316 L CB 0.968 42.580 42.059 -0.745 0.000 1.142 316 L HN 0.290 nan 8.230 nan 0.000 0.473 317 P HA 0.379 nan 4.420 nan 0.000 0.278 317 P C -2.565 174.684 177.300 -0.086 0.000 1.266 317 P CA -1.258 61.792 63.100 -0.083 0.000 0.807 317 P CB 0.191 31.908 31.700 0.028 0.000 1.094 318 P HA 0.259 nan 4.420 nan 0.000 0.289 318 P C -0.584 176.730 177.300 0.023 0.000 1.299 318 P CA -0.047 63.047 63.100 -0.009 0.000 0.766 318 P CB 0.628 32.332 31.700 0.006 0.000 1.226 319 E N -3.784 116.439 120.200 0.038 0.000 2.449 319 E HA 0.514 4.864 4.350 0.000 0.000 0.278 319 E C -0.859 175.777 176.600 0.059 0.000 0.992 319 E CA -0.973 55.461 56.400 0.056 0.000 0.807 319 E CB 0.570 30.315 29.700 0.075 0.000 1.350 319 E HN 0.368 nan 8.360 nan 0.000 0.462 320 K N 0.375 120.815 120.400 0.067 0.000 3.077 320 K HA -0.141 4.179 4.320 0.000 0.000 0.264 320 K C -0.174 176.505 176.600 0.132 0.000 1.008 320 K CA 1.907 58.246 56.287 0.087 0.000 0.740 320 K CB -2.566 29.973 32.500 0.066 0.000 1.273 320 K HN 0.721 nan 8.250 nan 0.000 0.477 321 I N -4.318 116.342 120.570 0.150 0.000 3.174 321 I HA 1.004 5.174 4.170 0.000 0.000 0.313 321 I C -0.242 176.039 176.117 0.273 0.000 1.155 321 I CA -1.550 59.851 61.300 0.169 0.000 0.977 321 I CB 2.348 40.380 38.000 0.053 0.000 1.248 321 I HN 0.737 nan 8.210 nan 0.000 0.453 322 Y N 0.625 120.943 120.300 0.030 0.000 2.641 322 Y HA 0.649 5.199 4.550 -0.000 0.000 0.333 322 Y C -0.753 175.340 175.900 0.323 0.000 1.174 322 Y CA -0.897 57.213 58.100 0.017 0.000 1.057 322 Y CB 0.567 38.970 38.460 -0.096 0.000 1.322 322 Y HN 0.811 nan 8.280 nan 0.000 0.457 323 S N -0.152 115.890 115.700 0.570 0.000 2.713 323 S HA 0.523 4.993 4.470 0.000 0.000 0.283 323 S C -2.332 172.287 174.600 0.031 0.000 1.161 323 S CA -1.455 56.897 58.200 0.254 0.000 0.999 323 S CB 1.908 65.230 63.200 0.203 0.000 1.039 323 S HN 0.555 nan 8.310 nan 0.000 0.548 324 P HA -0.137 nan 4.420 nan 0.000 0.217 324 P C 1.649 178.972 177.300 0.039 0.000 1.151 324 P CA 0.670 63.591 63.100 -0.298 0.000 0.849 324 P CB 0.021 31.588 31.700 -0.222 0.000 0.787 325 L N -0.872 120.353 121.223 0.003 0.000 2.017 325 L HA -0.197 4.143 4.340 0.000 0.000 0.208 325 L C 2.001 178.924 176.870 0.087 0.000 1.073 325 L CA 2.335 57.166 54.840 -0.015 0.000 0.745 325 L CB -1.552 40.412 42.059 -0.158 0.000 0.894 325 L HN 0.133 nan 8.230 nan 0.000 0.432 326 H N -0.882 118.296 119.070 0.181 0.000 2.352 326 H HA -0.103 4.453 4.556 0.000 0.000 0.299 326 H C 2.416 177.872 175.328 0.215 0.000 1.097 326 H CA 1.719 57.888 56.048 0.201 0.000 1.311 326 H CB -0.110 29.799 29.762 0.245 0.000 1.377 326 H HN 0.304 nan 8.280 nan 0.000 0.504 327 S N 0.066 116.016 115.700 0.416 0.000 2.399 327 S HA -0.170 4.300 4.470 0.000 0.000 0.231 327 S C 1.810 176.528 174.600 0.196 0.000 1.022 327 S CA 1.095 59.479 58.200 0.307 0.000 0.983 327 S CB -0.342 63.090 63.200 0.386 0.000 0.803 327 S HN 0.434 nan 8.310 nan 0.000 0.480 328 F N 1.907 121.895 119.950 0.063 0.000 2.234 328 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 328 F C 1.731 177.541 175.800 0.017 0.000 1.087 328 F CA 0.986 59.001 58.000 0.025 0.000 1.340 328 F CB -0.158 38.868 39.000 0.043 0.000 1.031 328 F HN 0.111 nan 8.300 nan 0.000 0.500 329 I N 0.094 120.834 120.570 0.283 0.000 2.202 329 I HA -0.219 3.951 4.170 0.000 0.000 0.242 329 I C 1.767 177.891 176.117 0.011 0.000 1.091 329 I CA 0.883 62.277 61.300 0.157 0.000 1.368 329 I CB -0.591 37.511 38.000 0.171 0.000 1.058 329 I HN -0.018 nan 8.210 nan 0.000 0.410 336 G N 2.476 111.189 108.800 -0.145 0.000 2.160 336 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 336 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 336 G C 0.316 175.171 174.900 -0.074 0.000 1.022 336 G CA 0.867 45.911 45.100 -0.094 0.000 0.741 336 G HN 0.280 nan 8.290 nan 0.000 0.508 337 K N -1.287 119.058 120.400 -0.092 0.000 2.374 337 K HA 0.344 4.664 4.320 0.000 0.000 0.202 337 K C 0.481 177.065 176.600 -0.028 0.000 1.040 337 K CA -0.445 55.810 56.287 -0.052 0.000 1.085 337 K CB 0.793 33.255 32.500 -0.065 0.000 0.873 337 K HN 0.248 nan 8.250 nan 0.000 0.539 338 L N 2.411 123.609 121.223 -0.042 0.000 2.268 338 L HA 0.155 4.495 4.340 0.000 0.000 0.289 338 L C 0.702 177.567 176.870 -0.008 0.000 1.064 338 L CA -0.210 54.620 54.840 -0.017 0.000 0.824 338 L CB 0.766 42.804 42.059 -0.035 0.000 1.202 338 L HN 0.005 nan 8.230 nan 0.000 0.433 339 L N 4.301 125.534 121.223 0.017 0.000 2.005 339 L HA 0.161 4.501 4.340 0.000 0.000 0.207 339 L C 0.623 177.494 176.870 0.002 0.000 1.072 339 L CA 1.341 56.191 54.840 0.016 0.000 0.744 339 L CB -0.177 41.905 42.059 0.040 0.000 0.895 339 L HN 0.792 nan 8.230 nan 0.000 0.433 340 R N -0.874 119.641 120.500 0.026 0.000 2.634 340 R HA 0.289 4.629 4.340 0.000 0.000 0.263 340 R C -1.258 175.040 176.300 -0.002 0.000 1.060 340 R CA -0.319 55.751 56.100 -0.051 0.000 0.898 340 R CB 0.577 30.802 30.300 -0.125 0.000 1.253 340 R HN 0.277 nan 8.270 nan 0.000 0.461 341 N N 3.091 121.746 118.700 -0.075 0.000 2.457 341 N HA 0.192 4.932 4.740 0.000 0.000 0.250 341 N C -1.214 174.243 175.510 -0.088 0.000 0.982 341 N CA -0.229 52.821 53.050 0.000 0.000 0.941 341 N CB 0.551 39.051 38.487 0.021 0.000 1.120 341 N HN 0.425 nan 8.380 nan 0.000 0.505 342 Y N 2.388 122.705 120.300 0.028 0.000 2.477 342 Y HA 0.139 4.689 4.550 -0.000 0.000 0.349 342 Y C 0.958 176.867 175.900 0.016 0.000 0.977 342 Y CA -0.162 57.960 58.100 0.036 0.000 1.214 342 Y CB 1.269 39.769 38.460 0.068 0.000 1.124 342 Y HN 0.322 nan 8.280 nan 0.000 0.521 343 T N 2.877 117.477 114.554 0.076 0.000 2.824 343 T HA 0.195 4.545 4.350 0.000 0.000 0.280 343 T C 0.747 175.414 174.700 -0.056 0.000 0.995 343 T CA -0.504 61.617 62.100 0.035 0.000 1.009 343 T CB 1.009 69.906 68.868 0.048 0.000 0.955 343 T HN 0.778 nan 8.240 nan 0.000 0.452 344 Q N 2.211 121.959 119.800 -0.086 0.000 2.424 344 Q HA 0.133 4.473 4.340 0.000 0.000 0.204 344 Q C 0.040 176.014 176.000 -0.043 0.000 0.933 344 Q CA 0.093 55.785 55.803 -0.185 0.000 0.929 344 Q CB 0.239 28.904 28.738 -0.122 0.000 1.037 344 Q HN 0.499 nan 8.270 nan 0.000 0.511 345 N N 1.285 119.997 118.700 0.020 0.000 2.520 345 N HA 0.061 4.801 4.740 0.000 0.000 0.273 345 N C 0.583 176.139 175.510 0.076 0.000 1.155 345 N CA 0.094 53.194 53.050 0.083 0.000 0.967 345 N CB 0.806 39.370 38.487 0.127 0.000 1.092 345 N HN 0.248 nan 8.380 nan 0.000 0.457 346 I N -1.669 118.961 120.570 0.101 0.000 3.861 346 I HA 0.161 4.331 4.170 0.000 0.000 0.329 346 I C 0.275 176.495 176.117 0.173 0.000 1.321 346 I CA -0.106 61.256 61.300 0.104 0.000 1.126 346 I CB -0.159 37.883 38.000 0.070 0.000 1.018 346 I HN 0.207 nan 8.210 nan 0.000 0.407 347 D N -0.142 120.351 120.400 0.155 0.000 2.355 347 D HA -0.134 4.506 4.640 0.000 0.000 0.218 347 D C 0.991 177.363 176.300 0.120 0.000 1.004 347 D CA 0.073 54.162 54.000 0.148 0.000 0.880 347 D CB -0.378 40.497 40.800 0.125 0.000 0.911 347 D HN 0.348 nan 8.370 nan 0.000 0.528 348 N N -0.662 118.101 118.700 0.106 0.000 2.741 348 N HA -0.179 4.561 4.740 0.000 0.000 0.250 348 N C 0.166 175.697 175.510 0.035 0.000 1.115 348 N CA 0.523 53.620 53.050 0.078 0.000 0.724 348 N CB -1.485 37.071 38.487 0.115 0.000 1.090 348 N HN 0.418 nan 8.380 nan 0.000 0.558 349 L N -0.639 120.586 121.223 0.003 0.000 2.446 349 L HA 0.066 4.407 4.340 0.000 0.000 0.219 349 L C 1.779 178.546 176.870 -0.172 0.000 1.116 349 L CA 0.311 55.090 54.840 -0.102 0.000 0.844 349 L CB -0.130 41.799 42.059 -0.217 0.000 0.970 349 L HN 0.112 nan 8.230 nan 0.000 0.457 350 E N 0.450 120.610 120.200 -0.065 0.000 2.097 350 E HA -0.196 4.154 4.350 0.000 0.000 0.196 350 E C 2.333 178.888 176.600 -0.075 0.000 1.000 350 E CA 1.665 58.056 56.400 -0.016 0.000 0.804 350 E CB -0.188 29.545 29.700 0.056 0.000 0.740 350 E HN 0.230 nan 8.360 nan 0.000 0.454 351 S N -0.971 114.690 115.700 -0.065 0.000 2.382 351 S HA -0.207 4.263 4.470 0.000 0.000 0.228 351 S C 2.271 176.800 174.600 -0.119 0.000 1.027 351 S CA 1.396 59.552 58.200 -0.074 0.000 0.991 351 S CB -0.662 62.511 63.200 -0.045 0.000 0.823 351 S HN 0.609 nan 8.310 nan 0.000 0.469 352 Y N 0.299 120.511 120.300 -0.146 0.000 2.263 352 Y HA 0.367 4.917 4.550 0.000 0.000 0.292 352 Y C 2.638 178.295 175.900 -0.405 0.000 1.130 352 Y CA 0.977 58.959 58.100 -0.197 0.000 1.179 352 Y CB -1.178 37.206 38.460 -0.126 0.000 0.998 352 Y HN 0.454 nan 8.280 nan 0.000 0.532 353 A N -0.520 122.004 122.820 -0.494 0.000 2.172 353 A HA 0.332 4.652 4.320 0.000 0.000 0.216 353 A C 2.252 179.616 177.584 -0.366 0.000 1.154 353 A CA 1.514 53.116 52.037 -0.725 0.000 0.701 353 A CB -1.069 17.714 19.000 -0.361 0.000 0.789 353 A HN 1.958 nan 8.150 nan 0.000 0.465 354 G N -1.641 107.021 108.800 -0.230 0.000 2.168 354 G HA2 -0.158 3.802 3.960 0.000 0.000 0.197 354 G HA3 -0.158 3.802 3.960 0.000 0.000 0.197 354 G C 0.059 174.901 174.900 -0.098 0.000 0.997 354 G CA -0.087 44.925 45.100 -0.148 0.000 0.658 354 G HN 0.383 nan 8.290 nan 0.000 0.513 355 I N 3.067 123.589 120.570 -0.080 0.000 2.471 355 I HA 0.336 4.506 4.170 0.000 0.000 0.286 355 I C 1.445 177.526 176.117 -0.061 0.000 1.079 355 I CA 0.236 61.503 61.300 -0.054 0.000 1.398 355 I CB 1.139 39.126 38.000 -0.022 0.000 1.403 355 I HN 0.382 nan 8.210 nan 0.000 0.530 356 S N 2.829 118.492 115.700 -0.062 0.000 2.593 356 S HA 0.081 4.551 4.470 0.000 0.000 0.269 356 S C 1.333 175.895 174.600 -0.063 0.000 1.334 356 S CA -0.137 58.026 58.200 -0.062 0.000 1.015 356 S CB 1.158 64.322 63.200 -0.061 0.000 0.912 356 S HN 0.779 nan 8.310 nan 0.000 0.541 357 T N -1.287 113.232 114.554 -0.059 0.000 2.904 357 T HA -0.136 4.214 4.350 0.000 0.000 0.267 357 T C 1.317 175.974 174.700 -0.071 0.000 1.059 357 T CA 1.120 63.185 62.100 -0.060 0.000 1.137 357 T CB -0.763 68.076 68.868 -0.049 0.000 0.879 357 T HN 0.819 nan 8.240 nan 0.000 0.467 358 D N 1.687 122.046 120.400 -0.069 0.000 2.264 358 D HA -0.113 4.527 4.640 0.000 0.000 0.208 358 D C 1.702 177.944 176.300 -0.096 0.000 0.966 358 D CA 0.794 54.748 54.000 -0.077 0.000 0.864 358 D CB -0.244 40.517 40.800 -0.064 0.000 0.933 358 D HN 0.396 nan 8.370 nan 0.000 0.499 359 K N -0.709 119.636 120.400 -0.092 0.000 2.367 359 K HA 0.153 4.473 4.320 0.000 0.000 0.194 359 K C 0.226 176.743 176.600 -0.138 0.000 1.027 359 K CA -0.435 55.790 56.287 -0.105 0.000 1.075 359 K CB 0.613 33.067 32.500 -0.076 0.000 0.845 359 K HN 0.052 nan 8.250 nan 0.000 0.529 360 L N 1.283 122.428 121.223 -0.130 0.000 2.282 360 L HA 0.261 4.601 4.340 0.000 0.000 0.288 360 L C -0.985 175.772 176.870 -0.188 0.000 1.033 360 L CA -0.479 54.279 54.840 -0.137 0.000 0.807 360 L CB 1.624 43.636 42.059 -0.078 0.000 1.209 360 L HN -0.279 nan 8.230 nan 0.000 0.423 361 V N 5.485 125.238 119.914 -0.269 0.000 2.304 361 V HA 0.317 4.437 4.120 0.000 0.000 0.278 361 V C -0.109 175.930 176.094 -0.092 0.000 1.018 361 V CA -0.546 61.611 62.300 -0.239 0.000 0.814 361 V CB 1.057 32.568 31.823 -0.519 0.000 1.021 361 V HN 0.732 nan 8.190 nan 0.000 0.440 362 Q N 2.596 122.369 119.800 -0.045 0.000 2.513 362 Q HA 0.095 4.435 4.340 0.000 0.000 0.227 362 Q C 1.074 177.060 176.000 -0.023 0.000 1.257 362 Q CA -0.308 55.480 55.803 -0.025 0.000 0.915 362 Q CB 0.413 29.144 28.738 -0.013 0.000 1.507 362 Q HN 0.911 nan 8.270 nan 0.000 0.543 363 C N 0.556 119.820 119.300 -0.060 0.000 2.403 363 C HA -0.171 4.289 4.460 0.000 0.000 0.279 363 C C 1.313 176.198 174.990 -0.175 0.000 1.269 363 C CA 0.880 59.807 59.018 -0.151 0.000 1.774 363 C CB -0.752 26.755 27.740 -0.389 0.000 1.993 363 C HN 0.814 nan 8.230 nan 0.000 0.496 364 H N -1.007 117.987 119.070 -0.126 0.000 2.512 364 H HA 0.392 4.948 4.556 0.000 0.000 0.276 364 H C 1.298 176.536 175.328 -0.150 0.000 1.126 364 H CA 0.012 55.948 56.048 -0.187 0.000 1.060 364 H CB 0.060 29.668 29.762 -0.257 0.000 1.646 364 H HN 0.535 nan 8.280 nan 0.000 0.571 365 G N 1.468 110.266 108.800 -0.004 0.000 2.562 365 G HA2 -0.220 3.740 3.960 0.000 0.000 0.250 365 G HA3 -0.220 3.740 3.960 0.000 0.000 0.250 365 G C -0.138 174.744 174.900 -0.030 0.000 1.269 365 G CA -0.101 44.981 45.100 -0.029 0.000 0.919 365 G HN 0.842 nan 8.290 nan 0.000 0.574 366 S N -2.749 112.920 115.700 -0.052 0.000 2.655 366 S HA 0.625 5.096 4.470 0.000 0.000 0.266 366 S C -0.075 174.491 174.600 -0.056 0.000 1.149 366 S CA 0.222 58.411 58.200 -0.019 0.000 0.818 366 S CB 0.616 63.859 63.200 0.071 0.000 1.130 366 S HN 1.256 nan 8.310 nan 0.000 0.476 367 F N 1.399 121.442 119.950 0.156 0.000 2.731 367 F HA 0.398 4.925 4.527 -0.000 0.000 0.304 367 F C 2.388 178.328 175.800 0.234 0.000 1.133 367 F CA 0.286 58.433 58.000 0.246 0.000 1.380 367 F CB -0.245 38.950 39.000 0.325 0.000 1.079 367 F HN 0.815 nan 8.300 nan 0.000 0.550 368 A N -0.279 122.693 122.820 0.253 0.000 1.948 368 A HA -0.123 4.197 4.320 0.000 0.000 0.220 368 A C 1.383 179.021 177.584 0.091 0.000 1.177 368 A CA 2.049 54.176 52.037 0.150 0.000 0.636 368 A CB -0.780 18.267 19.000 0.079 0.000 0.815 368 A HN 0.336 nan 8.150 nan 0.000 0.449 369 T N -5.631 108.970 114.554 0.078 0.000 2.816 369 T HA 0.727 5.077 4.350 0.000 0.000 0.299 369 T C -0.773 173.955 174.700 0.048 0.000 1.230 369 T CA -0.204 61.906 62.100 0.018 0.000 1.007 369 T CB 1.600 70.445 68.868 -0.039 0.000 1.289 369 T HN 1.298 nan 8.240 nan 0.000 0.508 370 A N 0.611 123.438 122.820 0.012 0.000 2.498 370 A HA 0.868 5.188 4.320 0.000 0.000 0.298 370 A C -0.502 177.074 177.584 -0.013 0.000 1.075 370 A CA -0.864 51.206 52.037 0.055 0.000 0.714 370 A CB 1.812 20.910 19.000 0.163 0.000 1.299 370 A HN 0.971 nan 8.150 nan 0.000 0.407 371 T N 0.508 115.081 114.554 0.032 0.000 2.893 371 T HA 0.396 4.746 4.350 0.000 0.000 0.293 371 T C -0.501 174.276 174.700 0.128 0.000 1.027 371 T CA -0.306 61.822 62.100 0.046 0.000 0.988 371 T CB 1.236 70.130 68.868 0.043 0.000 1.043 371 T HN 1.064 nan 8.240 nan 0.000 0.461 372 C N 4.064 123.473 119.300 0.181 0.000 2.629 372 C HA 0.289 4.749 4.460 0.000 0.000 0.410 372 C C 2.304 177.347 174.990 0.087 0.000 1.339 372 C CA -0.176 58.947 59.018 0.175 0.000 1.810 372 C CB -1.314 26.555 27.740 0.216 0.000 2.549 372 C HN 0.845 nan 8.230 nan 0.000 0.589 373 V N 4.291 124.259 119.914 0.091 0.000 2.913 373 V HA -0.016 4.104 4.120 0.000 0.000 0.260 373 V C 1.675 177.736 176.094 -0.056 0.000 1.098 373 V CA 2.344 64.694 62.300 0.083 0.000 1.121 373 V CB -1.225 30.689 31.823 0.152 0.000 0.714 373 V HN 0.946 nan 8.190 nan 0.000 0.487 374 T N 0.608 115.045 114.554 -0.195 0.000 2.904 374 T HA -0.044 4.306 4.350 0.000 0.000 0.243 374 T C 1.787 176.180 174.700 -0.512 0.000 1.024 374 T CA 1.606 63.509 62.100 -0.329 0.000 1.158 374 T CB -0.179 68.387 68.868 -0.504 0.000 0.867 374 T HN 0.834 nan 8.240 nan 0.000 0.429 375 C N 0.750 119.802 119.300 -0.414 0.000 2.926 375 C HA 0.372 4.832 4.460 0.000 0.000 0.272 375 C C 0.923 175.751 174.990 -0.270 0.000 1.249 375 C CA -0.379 58.436 59.018 -0.338 0.000 1.691 375 C CB -1.137 26.553 27.740 -0.085 0.000 1.983 375 C HN 0.712 nan 8.230 nan 0.000 0.615 376 H N -3.311 115.827 119.070 0.114 0.000 3.109 376 H HA -0.196 4.360 4.556 0.000 0.000 0.245 376 H C 0.048 175.463 175.328 0.144 0.000 1.187 376 H CA 1.448 57.558 56.048 0.103 0.000 1.136 376 H CB -2.393 27.403 29.762 0.058 0.000 1.243 376 H HN 0.797 nan 8.280 nan 0.000 0.328 377 W N 3.393 124.733 121.300 0.066 0.000 2.223 377 W HA 0.235 4.895 4.660 0.000 0.000 0.334 377 W C 0.389 176.971 176.519 0.105 0.000 1.334 377 W CA 0.398 57.790 57.345 0.079 0.000 1.246 377 W CB 0.385 29.926 29.460 0.135 0.000 1.184 377 W HN 0.246 nan 8.180 nan 0.000 0.563 378 N N 6.859 125.193 118.700 -0.610 0.000 2.284 378 N HA 0.560 5.300 4.740 0.000 0.000 0.300 378 N C -1.577 173.366 175.510 -0.946 0.000 1.047 378 N CA -0.518 52.203 53.050 -0.548 0.000 0.821 378 N CB 1.333 39.675 38.487 -0.242 0.000 1.337 378 N HN 0.688 nan 8.380 nan 0.000 0.482 379 L N -0.026 120.776 121.223 -0.701 0.000 2.409 379 L HA 0.782 5.122 4.340 0.000 0.000 0.255 379 L C -2.949 173.773 176.870 -0.247 0.000 1.027 379 L CA -2.132 52.380 54.840 -0.547 0.000 0.834 379 L CB 2.201 43.865 42.059 -0.658 0.000 1.426 379 L HN 0.271 nan 8.230 nan 0.000 0.411 380 P HA 0.117 nan 4.420 nan 0.000 0.268 380 P C 0.684 177.906 177.300 -0.129 0.000 1.204 380 P CA 0.222 63.252 63.100 -0.118 0.000 0.768 380 P CB 1.123 32.758 31.700 -0.108 0.000 0.842 381 G N 2.502 111.254 108.800 -0.080 0.000 2.442 381 G HA2 -0.347 3.613 3.960 0.000 0.000 0.219 381 G HA3 -0.347 3.613 3.960 0.000 0.000 0.219 381 G C 1.610 176.182 174.900 -0.547 0.000 1.141 381 G CA 1.070 46.156 45.100 -0.024 0.000 0.763 381 G HN 0.571 nan 8.290 nan 0.000 0.554 382 E N 1.225 120.885 120.200 -0.901 0.000 2.171 382 E HA -0.184 4.166 4.350 0.000 0.000 0.197 382 E C 2.391 178.575 176.600 -0.694 0.000 0.997 382 E CA 1.420 56.978 56.400 -1.402 0.000 0.810 382 E CB -0.563 28.759 29.700 -0.629 0.000 0.738 382 E HN 0.431 nan 8.360 nan 0.000 0.467 383 R N -0.415 119.887 120.500 -0.329 0.000 2.193 383 R HA -0.032 4.308 4.340 0.000 0.000 0.229 383 R C 2.410 178.689 176.300 -0.035 0.000 1.110 383 R CA 1.535 57.560 56.100 -0.124 0.000 0.988 383 R CB -0.510 29.765 30.300 -0.042 0.000 0.871 383 R HN 0.779 nan 8.270 nan 0.000 0.458 384 I N -4.118 116.457 120.570 0.008 0.000 3.928 384 I HA 0.152 4.322 4.170 0.000 0.000 0.335 384 I C 1.429 177.732 176.117 0.310 0.000 1.325 384 I CA 0.059 61.459 61.300 0.168 0.000 1.107 384 I CB -0.256 37.892 38.000 0.248 0.000 1.014 384 I HN -0.142 nan 8.210 nan 0.000 0.400 385 F N 1.903 121.902 119.950 0.081 0.000 2.186 385 F HA -0.109 4.418 4.527 0.000 0.000 0.299 385 F C 2.122 177.941 175.800 0.032 0.000 1.090 385 F CA 1.110 59.137 58.000 0.045 0.000 1.307 385 F CB -0.294 38.712 39.000 0.010 0.000 1.019 385 F HN 0.251 nan 8.300 nan 0.000 0.489 386 N N 0.405 119.237 118.700 0.220 0.000 2.188 386 N HA -0.149 4.591 4.740 0.000 0.000 0.184 386 N C 1.533 177.099 175.510 0.092 0.000 1.018 386 N CA 0.725 53.848 53.050 0.123 0.000 0.858 386 N CB -0.031 38.506 38.487 0.082 0.000 0.989 386 N HN 0.265 nan 8.380 nan 0.000 0.426 387 K N 0.780 121.237 120.400 0.096 0.000 2.097 387 K HA -0.031 4.289 4.320 0.000 0.000 0.205 387 K C 1.856 178.495 176.600 0.064 0.000 1.050 387 K CA 0.798 57.119 56.287 0.057 0.000 0.938 387 K CB 0.025 32.544 32.500 0.033 0.000 0.718 387 K HN 0.177 nan 8.250 nan 0.000 0.442 388 I N 0.812 121.458 120.570 0.127 0.000 2.252 388 I HA -0.254 3.917 4.170 0.000 0.000 0.245 388 I C 2.295 178.455 176.117 0.073 0.000 1.102 388 I CA 1.161 62.552 61.300 0.151 0.000 1.385 388 I CB -0.135 38.002 38.000 0.229 0.000 1.064 388 I HN 0.114 nan 8.210 nan 0.000 0.414 389 R N 0.685 121.216 120.500 0.050 0.000 2.127 389 R HA -0.160 4.180 4.340 0.000 0.000 0.238 389 R C 1.131 177.444 176.300 0.021 0.000 1.134 389 R CA 1.588 57.699 56.100 0.018 0.000 0.975 389 R CB -0.426 29.886 30.300 0.020 0.000 0.865 389 R HN 0.447 nan 8.270 nan 0.000 0.447 390 N N 0.023 118.741 118.700 0.030 0.000 2.276 390 N HA 0.115 4.855 4.740 0.000 0.000 0.212 390 N C -0.594 174.928 175.510 0.021 0.000 1.127 390 N CA -0.102 52.961 53.050 0.022 0.000 0.834 390 N CB 0.536 39.036 38.487 0.021 0.000 1.014 390 N HN -0.047 nan 8.380 nan 0.000 0.491 391 L N 0.336 121.577 121.223 0.030 0.000 4.001 391 L HA -0.260 4.080 4.340 0.000 0.000 0.413 391 L C -0.522 176.360 176.870 0.021 0.000 1.185 391 L CA 1.133 55.995 54.840 0.037 0.000 0.963 391 L CB -1.559 40.516 42.059 0.027 0.000 1.976 391 L HN 0.316 nan 8.230 nan 0.000 0.939 392 E N -0.398 119.800 120.200 -0.004 0.000 2.231 392 E HA 0.481 4.831 4.350 0.000 0.000 0.277 392 E C -0.178 176.343 176.600 -0.132 0.000 0.999 392 E CA -1.203 55.176 56.400 -0.035 0.000 0.827 392 E CB 1.477 31.167 29.700 -0.017 0.000 1.101 392 E HN 0.038 nan 8.360 nan 0.000 0.393 393 L N 5.179 126.324 121.223 -0.130 0.000 2.369 393 L HA 0.209 4.549 4.340 0.000 0.000 0.279 393 L C -2.342 174.413 176.870 -0.192 0.000 1.108 393 L CA -1.641 53.055 54.840 -0.239 0.000 0.852 393 L CB 0.235 42.239 42.059 -0.091 0.000 1.169 393 L HN 0.311 nan 8.230 nan 0.000 0.452 394 P HA 0.206 nan 4.420 nan 0.000 0.276 394 P C -1.086 176.254 177.300 0.067 0.000 1.264 394 P CA 0.062 63.130 63.100 -0.052 0.000 0.769 394 P CB 0.367 32.073 31.700 0.009 0.000 0.840 395 L N 3.065 124.350 121.223 0.103 0.000 2.325 395 L HA 0.422 4.762 4.340 0.000 0.000 0.278 395 L C 0.598 177.578 176.870 0.183 0.000 1.023 395 L CA -1.095 53.844 54.840 0.165 0.000 0.811 395 L CB 1.666 43.864 42.059 0.232 0.000 1.249 395 L HN 0.391 nan 8.230 nan 0.000 0.431 396 C N 5.427 124.852 119.300 0.209 0.000 2.648 396 C HA 0.158 4.618 4.460 0.000 0.000 0.415 396 C C -0.393 174.632 174.990 0.059 0.000 1.366 396 C CA -1.136 58.006 59.018 0.206 0.000 1.756 396 C CB 0.100 27.974 27.740 0.223 0.000 2.549 396 C HN 0.673 nan 8.230 nan 0.000 0.597 397 P HA -0.120 nan 4.420 nan 0.000 0.221 397 P C 0.759 177.819 177.300 -0.400 0.000 1.150 397 P CA 1.717 64.596 63.100 -0.368 0.000 0.800 397 P CB -0.032 31.288 31.700 -0.635 0.000 0.787 398 Y N -0.745 119.421 120.300 -0.224 0.000 2.337 398 Y HA -0.044 4.506 4.550 0.000 0.000 0.293 398 Y C 2.643 178.523 175.900 -0.033 0.000 1.123 398 Y CA 0.741 58.745 58.100 -0.162 0.000 1.201 398 Y CB -0.841 37.483 38.460 -0.226 0.000 1.011 398 Y HN 0.005 nan 8.280 nan 0.000 0.545 399 C N -1.336 118.053 119.300 0.149 0.000 2.696 399 C HA 0.004 4.464 4.460 0.000 0.000 0.264 399 C C 2.410 177.513 174.990 0.188 0.000 1.288 399 C CA -0.469 58.638 59.018 0.148 0.000 1.717 399 C CB -1.423 26.340 27.740 0.040 0.000 1.893 399 C HN 0.603 nan 8.230 nan 0.000 0.577 400 Y N 3.106 123.428 120.300 0.036 0.000 2.181 400 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 400 Y C 2.426 178.335 175.900 0.015 0.000 1.146 400 Y CA 2.634 60.752 58.100 0.031 0.000 1.164 400 Y CB -0.282 38.166 38.460 -0.020 0.000 0.982 400 Y HN 0.223 nan 8.280 nan 0.000 0.515 401 K N 0.884 121.331 120.400 0.078 0.000 2.057 401 K HA -0.154 4.166 4.320 0.000 0.000 0.207 401 K C 2.000 178.497 176.600 -0.173 0.000 1.049 401 K CA 1.940 58.199 56.287 -0.047 0.000 0.931 401 K CB -0.741 31.769 32.500 0.016 0.000 0.714 401 K HN 0.514 nan 8.250 nan 0.000 0.440 402 K N -0.507 119.802 120.400 -0.152 0.000 2.097 402 K HA -0.081 4.239 4.320 0.000 0.000 0.205 402 K C 2.535 178.781 176.600 -0.590 0.000 1.050 402 K CA 1.112 57.147 56.287 -0.421 0.000 0.938 402 K CB -0.054 32.271 32.500 -0.292 0.000 0.718 402 K HN 0.398 nan 8.250 nan 0.000 0.442 403 R N 1.191 121.597 120.500 -0.157 0.000 2.083 403 R HA -0.210 4.130 4.340 0.000 0.000 0.237 403 R C 2.616 178.839 176.300 -0.129 0.000 1.137 403 R CA 1.968 58.070 56.100 0.003 0.000 0.951 403 R CB -0.188 30.237 30.300 0.207 0.000 0.851 403 R HN 0.078 nan 8.270 nan 0.000 0.434 404 R N 1.228 121.553 120.500 -0.292 0.000 2.083 404 R HA -0.178 4.162 4.340 0.000 0.000 0.237 404 R C 2.015 178.196 176.300 -0.197 0.000 1.137 404 R CA 1.979 57.928 56.100 -0.252 0.000 0.951 404 R CB -1.474 28.615 30.300 -0.352 0.000 0.851 404 R HN 0.603 nan 8.270 nan 0.000 0.434 405 E N -0.873 119.154 120.200 -0.288 0.000 2.114 405 E HA -0.212 4.138 4.350 0.000 0.000 0.199 405 E C 1.870 178.342 176.600 -0.214 0.000 1.008 405 E CA 2.076 58.308 56.400 -0.280 0.000 0.810 405 E CB -0.238 29.192 29.700 -0.449 0.000 0.739 405 E HN 0.871 nan 8.360 nan 0.000 0.456 406 Y N -2.029 118.075 120.300 -0.325 0.000 2.448 406 Y HA 0.066 4.616 4.550 0.000 0.000 0.289 406 Y C 0.706 176.162 175.900 -0.739 0.000 1.114 406 Y CA -0.515 57.230 58.100 -0.593 0.000 1.235 406 Y CB 0.394 38.343 38.460 -0.852 0.000 1.045 406 Y HN -0.085 nan 8.280 nan 0.000 0.554 426 E N 0.871 120.917 120.200 -0.257 0.000 2.538 426 E HA 0.346 4.696 4.350 0.000 0.000 0.207 426 E C 0.217 176.520 176.600 -0.495 0.000 1.002 426 E CA -0.209 55.869 56.400 -0.537 0.000 0.952 426 E CB 0.664 30.175 29.700 -0.314 0.000 1.031 426 E HN 0.408 nan 8.360 nan 0.000 0.476 427 R N 0.816 121.167 120.500 -0.248 0.000 2.919 427 R HA 0.378 4.718 4.340 0.000 0.000 0.260 427 R C -2.694 173.521 176.300 -0.142 0.000 1.067 427 R CA -2.425 53.563 56.100 -0.187 0.000 1.003 427 R CB 0.758 31.003 30.300 -0.091 0.000 1.192 427 R HN -0.164 nan 8.270 nan 0.000 0.488 428 P HA -0.060 nan 4.420 nan 0.000 0.263 428 P C -1.939 175.255 177.300 -0.176 0.000 1.168 428 P CA -0.363 62.667 63.100 -0.116 0.000 0.759 428 P CB 0.214 31.877 31.700 -0.062 0.000 0.782 429 P HA 0.087 nan 4.420 nan 0.000 0.266 429 P C 0.289 177.403 177.300 -0.310 0.000 1.381 429 P CA 0.374 63.298 63.100 -0.295 0.000 0.940 429 P CB 0.195 31.699 31.700 -0.326 0.000 1.435 430 Y N -0.051 120.202 120.300 -0.078 0.000 2.519 430 Y HA 0.083 4.633 4.550 0.000 0.000 0.287 430 Y C 1.371 177.202 175.900 -0.114 0.000 1.128 430 Y CA -0.035 58.012 58.100 -0.087 0.000 1.282 430 Y CB 0.168 38.564 38.460 -0.105 0.000 1.027 430 Y HN -0.129 nan 8.280 nan 0.000 0.551 431 I N 1.969 122.510 120.570 -0.048 0.000 2.315 431 I HA 0.154 4.324 4.170 0.000 0.000 0.291 431 I C -0.094 176.077 176.117 0.090 0.000 1.006 431 I CA -0.810 60.444 61.300 -0.077 0.000 1.265 431 I CB 0.552 38.309 38.000 -0.405 0.000 1.387 431 I HN 0.036 nan 8.210 nan 0.000 0.475 432 L N 5.825 127.128 121.223 0.133 0.000 2.439 432 L HA 0.348 4.688 4.340 0.000 0.000 0.259 432 L C 1.483 178.484 176.870 0.219 0.000 1.129 432 L CA -0.575 54.301 54.840 0.060 0.000 0.803 432 L CB 0.435 42.419 42.059 -0.125 0.000 1.161 432 L HN 0.461 nan 8.230 nan 0.000 0.462 433 N N 0.011 118.716 118.700 0.008 0.000 2.520 433 N HA -0.114 4.626 4.740 0.000 0.000 0.185 433 N C 1.565 177.002 175.510 -0.122 0.000 1.068 433 N CA 1.081 54.019 53.050 -0.187 0.000 0.911 433 N CB -0.080 38.256 38.487 -0.252 0.000 0.961 433 N HN 0.657 nan 8.380 nan 0.000 0.446 434 S N -1.009 114.654 115.700 -0.062 0.000 2.603 434 S HA -0.033 4.437 4.470 0.000 0.000 0.220 434 S C 0.592 175.243 174.600 0.085 0.000 0.967 434 S CA -0.500 57.666 58.200 -0.057 0.000 0.920 434 S CB -0.672 62.467 63.200 -0.103 0.000 0.773 434 S HN 0.312 nan 8.310 nan 0.000 0.529 435 Y N 3.261 123.630 120.300 0.115 0.000 2.729 435 Y HA 0.334 4.884 4.550 0.000 0.000 0.331 435 Y C 1.390 177.393 175.900 0.172 0.000 1.208 435 Y CA 0.882 59.096 58.100 0.190 0.000 1.521 435 Y CB -0.357 38.300 38.460 0.330 0.000 1.233 435 Y HN 0.400 nan 8.280 nan 0.000 0.539 436 G N 3.860 112.429 108.800 -0.384 0.000 2.179 436 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 436 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 436 G C -0.502 174.447 174.900 0.082 0.000 1.010 436 G CA 0.254 45.279 45.100 -0.125 0.000 0.736 436 G HN 0.701 nan 8.290 nan 0.000 0.513 437 V N 1.245 121.224 119.914 0.108 0.000 2.481 437 V HA 0.528 4.648 4.120 0.000 0.000 0.286 437 V C 1.046 177.310 176.094 0.284 0.000 1.042 437 V CA -0.772 61.646 62.300 0.197 0.000 0.928 437 V CB 1.680 33.608 31.823 0.176 0.000 0.986 437 V HN 0.313 nan 8.190 nan 0.000 0.462 438 L N 4.875 126.290 121.223 0.320 0.000 2.331 438 L HA 0.474 4.814 4.340 0.000 0.000 0.278 438 L C 0.213 177.363 176.870 0.467 0.000 1.106 438 L CA 0.026 55.068 54.840 0.336 0.000 0.824 438 L CB 0.551 42.793 42.059 0.305 0.000 1.142 438 L HN 0.595 nan 8.230 nan 0.000 0.443 439 K N 5.122 125.683 120.400 0.268 0.000 2.345 439 K HA 0.501 4.821 4.320 0.000 0.000 0.255 439 K C -2.603 174.011 176.600 0.023 0.000 0.934 439 K CA -1.890 54.416 56.287 0.031 0.000 0.801 439 K CB 2.207 34.427 32.500 -0.467 0.000 1.137 439 K HN 0.138 nan 8.250 nan 0.000 0.424 440 P HA 0.038 nan 4.420 nan 0.000 0.269 440 P C -0.821 176.424 177.300 -0.092 0.000 1.215 440 P CA -0.102 63.037 63.100 0.065 0.000 0.780 440 P CB 0.465 32.195 31.700 0.050 0.000 0.898 441 D N 1.809 122.163 120.400 -0.077 0.000 3.038 441 D HA 0.114 4.754 4.640 0.000 0.000 0.243 441 D C 0.571 176.801 176.300 -0.117 0.000 1.245 441 D CA 0.194 54.143 54.000 -0.085 0.000 0.871 441 D CB -0.546 40.226 40.800 -0.048 0.000 1.089 441 D HN 0.367 nan 8.370 nan 0.000 0.464 442 I N -2.606 117.863 120.570 -0.168 0.000 2.566 442 I HA 0.347 4.518 4.170 0.000 0.000 0.303 442 I C 0.084 176.165 176.117 -0.061 0.000 0.983 442 I CA -0.626 60.569 61.300 -0.175 0.000 1.235 442 I CB 1.396 39.198 38.000 -0.330 0.000 1.386 442 I HN -0.332 nan 8.210 nan 0.000 0.494 443 T N 5.416 119.904 114.554 -0.110 0.000 2.761 443 T HA 0.385 4.735 4.350 0.000 0.000 0.296 443 T C -0.318 174.274 174.700 -0.179 0.000 0.934 443 T CA 0.058 62.079 62.100 -0.131 0.000 1.091 443 T CB -0.047 68.696 68.868 -0.208 0.000 0.896 443 T HN 0.250 nan 8.240 nan 0.000 0.515 444 F N 1.702 121.480 119.950 -0.288 0.000 2.370 444 F HA 0.448 4.976 4.527 0.000 0.000 0.324 444 F C 0.612 176.292 175.800 -0.200 0.000 1.116 444 F CA -1.720 56.191 58.000 -0.149 0.000 1.123 444 F CB 0.322 39.349 39.000 0.045 0.000 1.238 444 F HN 0.479 nan 8.300 nan 0.000 0.536 445 F N 1.487 121.513 119.950 0.127 0.000 2.590 445 F HA 0.328 4.855 4.527 0.000 0.000 0.389 445 F C 1.224 177.112 175.800 0.147 0.000 1.049 445 F CA 1.237 59.280 58.000 0.071 0.000 1.199 445 F CB -0.199 38.853 39.000 0.086 0.000 1.058 445 F HN 0.675 nan 8.300 nan 0.000 0.556 446 G N 2.090 110.998 108.800 0.180 0.000 2.176 446 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 446 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 446 G C -0.055 174.833 174.900 -0.019 0.000 0.986 446 G CA -0.122 45.071 45.100 0.155 0.000 0.643 446 G HN 0.593 nan 8.290 nan 0.000 0.522 447 E N 0.514 120.594 120.200 -0.199 0.000 2.214 447 E HA 0.692 5.042 4.350 0.000 0.000 0.274 447 E C 0.723 177.147 176.600 -0.293 0.000 0.977 447 E CA -0.287 55.813 56.400 -0.501 0.000 0.827 447 E CB 1.229 30.584 29.700 -0.574 0.000 1.130 447 E HN 0.717 nan 8.360 nan 0.000 0.394 448 A N 3.593 126.250 122.820 -0.272 0.000 2.520 448 A HA 0.139 4.459 4.320 0.000 0.000 0.245 448 A C -0.274 177.225 177.584 -0.141 0.000 1.072 448 A CA -0.221 51.717 52.037 -0.164 0.000 0.761 448 A CB 0.018 18.943 19.000 -0.125 0.000 1.004 448 A HN 0.521 nan 8.150 nan 0.000 0.499 449 L N 3.341 124.503 121.223 -0.102 0.000 2.476 449 L HA 0.252 4.592 4.340 0.000 0.000 0.264 449 L C -1.687 175.188 176.870 0.008 0.000 1.224 449 L CA -0.720 54.078 54.840 -0.071 0.000 0.821 449 L CB -0.505 41.467 42.059 -0.145 0.000 1.101 449 L HN 0.488 nan 8.230 nan 0.000 0.488 450 P HA 0.056 nan 4.420 nan 0.000 0.266 450 P C 0.061 177.435 177.300 0.123 0.000 1.195 450 P CA -0.021 63.108 63.100 0.048 0.000 0.768 450 P CB 0.388 32.110 31.700 0.037 0.000 0.838 451 N N 2.087 120.844 118.700 0.096 0.000 2.289 451 N HA -0.157 4.583 4.740 0.000 0.000 0.184 451 N C 1.473 176.973 175.510 -0.016 0.000 1.016 451 N CA 0.958 54.082 53.050 0.123 0.000 0.872 451 N CB -0.198 38.345 38.487 0.093 0.000 0.973 451 N HN 0.496 nan 8.380 nan 0.000 0.433 452 K N -0.005 120.394 120.400 -0.001 0.000 2.160 452 K HA -0.183 4.137 4.320 0.000 0.000 0.206 452 K C 1.865 178.466 176.600 0.001 0.000 1.047 452 K CA 0.900 57.164 56.287 -0.038 0.000 0.930 452 K CB -0.178 32.306 32.500 -0.027 0.000 0.720 452 K HN 0.107 nan 8.250 nan 0.000 0.450 453 F N 1.282 121.231 119.950 -0.002 0.000 2.060 453 F HA -0.231 4.296 4.527 0.000 0.000 0.295 453 F C 2.325 178.188 175.800 0.104 0.000 1.120 453 F CA 2.367 60.427 58.000 0.101 0.000 1.205 453 F CB -0.552 38.518 39.000 0.116 0.000 0.986 453 F HN 0.268 nan 8.300 nan 0.000 0.470 454 H N -0.628 118.494 119.070 0.087 0.000 2.395 454 H HA 0.145 4.701 4.556 0.000 0.000 0.299 454 H C 2.102 177.379 175.328 -0.086 0.000 1.070 454 H CA 1.766 57.782 56.048 -0.053 0.000 1.356 454 H CB -0.924 28.894 29.762 0.093 0.000 1.401 454 H HN 0.175 nan 8.280 nan 0.000 0.524 455 K N 1.005 120.966 120.400 -0.730 0.000 2.103 455 K HA -0.084 4.236 4.320 0.000 0.000 0.207 455 K C 2.326 178.801 176.600 -0.208 0.000 1.048 455 K CA 1.665 57.683 56.287 -0.448 0.000 0.930 455 K CB -1.014 31.238 32.500 -0.413 0.000 0.716 455 K HN 0.529 nan 8.250 nan 0.000 0.444 456 S N 0.018 115.610 115.700 -0.180 0.000 2.362 456 S HA 0.021 4.491 4.470 0.000 0.000 0.221 456 S C 2.035 176.607 174.600 -0.046 0.000 1.032 456 S CA 0.905 59.054 58.200 -0.084 0.000 0.973 456 S CB -0.158 63.005 63.200 -0.062 0.000 0.849 456 S HN 0.443 nan 8.310 nan 0.000 0.465 457 I N 1.973 122.452 120.570 -0.151 0.000 2.493 457 I HA -0.021 4.149 4.170 0.000 0.000 0.254 457 I C 2.300 178.329 176.117 -0.147 0.000 1.160 457 I CA 0.843 62.004 61.300 -0.231 0.000 1.445 457 I CB -0.194 37.410 38.000 -0.660 0.000 1.086 457 I HN 0.100 nan 8.210 nan 0.000 0.433 458 R N 0.225 120.663 120.500 -0.103 0.000 2.103 458 R HA -0.194 4.147 4.340 0.000 0.000 0.242 458 R C 1.953 178.227 176.300 -0.043 0.000 1.142 458 R CA 1.734 57.805 56.100 -0.050 0.000 0.960 458 R CB -0.085 30.207 30.300 -0.013 0.000 0.858 458 R HN 0.398 nan 8.270 nan 0.000 0.439 459 E N -0.071 120.103 120.200 -0.043 0.000 2.102 459 E HA -0.084 4.266 4.350 0.000 0.000 0.190 459 E C 1.620 178.207 176.600 -0.021 0.000 0.971 459 E CA 0.732 57.115 56.400 -0.029 0.000 0.821 459 E CB -0.159 29.524 29.700 -0.030 0.000 0.777 459 E HN 0.325 nan 8.360 nan 0.000 0.460 460 D N 0.945 121.337 120.400 -0.014 0.000 2.178 460 D HA -0.108 4.532 4.640 0.000 0.000 0.202 460 D C 1.942 178.227 176.300 -0.024 0.000 0.974 460 D CA 0.394 54.398 54.000 0.007 0.000 0.841 460 D CB -0.151 40.695 40.800 0.078 0.000 0.953 460 D HN 0.070 nan 8.370 nan 0.000 0.478 461 I N 0.923 121.458 120.570 -0.058 0.000 2.163 461 I HA -0.231 3.939 4.170 0.000 0.000 0.243 461 I C 2.290 178.381 176.117 -0.044 0.000 1.085 461 I CA 0.904 62.162 61.300 -0.070 0.000 1.347 461 I CB -0.354 37.594 38.000 -0.088 0.000 1.044 461 I HN -0.005 nan 8.210 nan 0.000 0.408 462 L N -0.061 121.146 121.223 -0.026 0.000 2.261 462 L HA -0.198 4.142 4.340 0.000 0.000 0.216 462 L C 2.029 178.903 176.870 0.008 0.000 1.114 462 L CA 1.745 56.581 54.840 -0.007 0.000 0.777 462 L CB -0.528 41.529 42.059 -0.005 0.000 0.910 462 L HN 0.492 nan 8.230 nan 0.000 0.440 463 E N -1.975 118.227 120.200 0.003 0.000 2.571 463 E HA 0.026 4.376 4.350 0.000 0.000 0.222 463 E C 0.700 177.312 176.600 0.020 0.000 0.904 463 E CA -0.398 56.012 56.400 0.017 0.000 1.157 463 E CB -0.022 29.686 29.700 0.014 0.000 1.158 463 E HN 0.212 nan 8.360 nan 0.000 0.540 464 C N 3.368 122.670 119.300 0.003 0.000 2.538 464 C HA 0.037 4.497 4.460 0.000 0.000 0.408 464 C C 0.824 175.816 174.990 0.003 0.000 1.421 464 C CA 0.762 59.781 59.018 0.003 0.000 1.642 464 C CB 0.056 27.782 27.740 -0.023 0.000 2.553 464 C HN 0.633 nan 8.230 nan 0.000 0.604 465 D N 3.026 123.443 120.400 0.029 0.000 2.500 465 D HA 0.279 4.919 4.640 0.000 0.000 0.217 465 D C -0.358 175.966 176.300 0.039 0.000 1.159 465 D CA -0.040 53.988 54.000 0.047 0.000 0.828 465 D CB -0.111 40.738 40.800 0.082 0.000 1.039 465 D HN 0.440 nan 8.370 nan 0.000 0.512 466 L N 0.095 121.340 121.223 0.036 0.000 2.545 466 L HA 0.510 4.850 4.340 0.000 0.000 0.258 466 L C -2.364 174.532 176.870 0.044 0.000 0.942 466 L CA -0.831 54.033 54.840 0.041 0.000 0.855 466 L CB 2.296 44.433 42.059 0.130 0.000 1.374 466 L HN 0.075 nan 8.230 nan 0.000 0.411 467 L N 5.625 126.859 121.223 0.018 0.000 2.325 467 L HA 0.695 5.035 4.340 0.000 0.000 0.281 467 L C -1.441 175.476 176.870 0.078 0.000 1.004 467 L CA -0.479 54.386 54.840 0.041 0.000 0.823 467 L CB 1.291 43.348 42.059 -0.004 0.000 1.236 467 L HN 0.677 nan 8.230 nan 0.000 0.415 468 I N 4.555 125.194 120.570 0.114 0.000 2.389 468 I HA 0.339 4.509 4.170 0.000 0.000 0.288 468 I C -0.660 175.503 176.117 0.076 0.000 0.999 468 I CA -0.528 60.829 61.300 0.095 0.000 1.129 468 I CB 1.670 39.774 38.000 0.172 0.000 1.288 468 I HN 0.541 nan 8.210 nan 0.000 0.444 469 C N 7.332 126.647 119.300 0.025 0.000 2.329 469 C HA 0.668 5.128 4.460 0.000 0.000 0.329 469 C C 0.095 175.016 174.990 -0.115 0.000 1.275 469 C CA -0.534 58.481 59.018 -0.005 0.000 1.726 469 C CB 0.128 27.908 27.740 0.067 0.000 2.291 469 C HN 0.556 nan 8.230 nan 0.000 0.514 470 I N 2.471 122.999 120.570 -0.071 0.000 2.512 470 I HA 0.495 4.665 4.170 0.000 0.000 0.287 470 I C 0.730 176.805 176.117 -0.070 0.000 1.069 470 I CA -0.121 61.122 61.300 -0.096 0.000 1.056 470 I CB 1.495 39.446 38.000 -0.082 0.000 1.229 470 I HN 0.910 nan 8.210 nan 0.000 0.429 471 G N 3.337 112.088 108.800 -0.081 0.000 2.246 471 G HA2 -0.213 3.747 3.960 0.000 0.000 0.273 471 G HA3 -0.213 3.747 3.960 0.000 0.000 0.273 471 G C -0.045 174.847 174.900 -0.015 0.000 1.055 471 G CA 0.649 45.722 45.100 -0.046 0.000 0.851 471 G HN 0.776 nan 8.290 nan 0.000 0.500 472 T N -1.609 112.932 114.554 -0.021 0.000 2.916 472 T HA 0.639 4.989 4.350 0.000 0.000 0.305 472 T C 1.444 176.157 174.700 0.022 0.000 1.119 472 T CA 0.784 62.891 62.100 0.012 0.000 1.008 472 T CB 1.283 70.164 68.868 0.022 0.000 1.129 472 T HN 0.983 nan 8.240 nan 0.000 0.480 473 S N 3.307 119.043 115.700 0.059 0.000 2.496 473 S HA 0.083 4.553 4.470 0.000 0.000 0.224 473 S C 1.182 175.885 174.600 0.172 0.000 0.996 473 S CA 0.258 58.518 58.200 0.100 0.000 0.927 473 S CB -0.588 62.680 63.200 0.113 0.000 0.774 473 S HN 1.053 nan 8.310 nan 0.000 0.524 474 L N 0.476 121.787 121.223 0.147 0.000 3.597 474 L HA -0.160 4.180 4.340 0.000 0.000 0.440 474 L C 0.703 177.744 176.870 0.285 0.000 1.277 474 L CA 0.595 55.557 54.840 0.204 0.000 0.852 474 L CB -1.442 40.738 42.059 0.202 0.000 1.708 474 L HN 0.353 nan 8.230 nan 0.000 0.885 475 K N -1.296 119.205 120.400 0.169 0.000 2.358 475 K HA 0.365 4.685 4.320 0.000 0.000 0.200 475 K C 0.036 176.686 176.600 0.084 0.000 1.030 475 K CA 0.098 56.439 56.287 0.089 0.000 1.097 475 K CB 1.052 33.602 32.500 0.084 0.000 0.862 475 K HN 0.204 nan 8.250 nan 0.000 0.534 476 V N 1.753 121.729 119.914 0.103 0.000 2.378 476 V HA 0.390 4.510 4.120 0.000 0.000 0.288 476 V C -0.187 175.945 176.094 0.065 0.000 1.016 476 V CA -1.010 61.352 62.300 0.103 0.000 0.840 476 V CB 1.308 33.184 31.823 0.089 0.000 0.994 476 V HN 0.145 nan 8.190 nan 0.000 0.431 477 A N 7.344 130.190 122.820 0.043 0.000 2.293 477 A HA 0.748 5.068 4.320 0.000 0.000 0.302 477 A C -1.323 176.238 177.584 -0.039 0.000 1.119 477 A CA -1.563 50.483 52.037 0.015 0.000 0.823 477 A CB 0.724 19.737 19.000 0.021 0.000 1.097 477 A HN 0.638 nan 8.150 nan 0.000 0.491 478 P HA -0.026 nan 4.420 nan 0.000 0.241 478 P C 1.305 178.612 177.300 0.012 0.000 1.191 478 P CA 0.498 63.587 63.100 -0.019 0.000 0.771 478 P CB 0.040 31.756 31.700 0.027 0.000 0.929 479 V N 1.930 121.802 119.914 -0.070 0.000 2.317 479 V HA -0.277 3.843 4.120 0.000 0.000 0.251 479 V C 2.845 178.971 176.094 0.053 0.000 1.065 479 V CA 2.742 65.044 62.300 0.003 0.000 1.049 479 V CB -1.706 30.065 31.823 -0.086 0.000 0.651 479 V HN 0.346 nan 8.190 nan 0.000 0.450 480 S N -0.469 115.266 115.700 0.058 0.000 2.469 480 S HA -0.155 4.315 4.470 0.000 0.000 0.238 480 S C 1.578 176.216 174.600 0.063 0.000 0.998 480 S CA 1.110 59.363 58.200 0.088 0.000 0.957 480 S CB -0.353 62.919 63.200 0.121 0.000 0.764 480 S HN 0.699 nan 8.310 nan 0.000 0.514 481 E N 0.914 121.144 120.200 0.049 0.000 2.481 481 E HA 0.196 4.546 4.350 0.000 0.000 0.195 481 E C 1.646 178.244 176.600 -0.004 0.000 1.047 481 E CA 0.068 56.484 56.400 0.027 0.000 0.867 481 E CB -0.245 29.477 29.700 0.037 0.000 0.858 481 E HN 0.624 nan 8.360 nan 0.000 0.513 482 I N 1.275 121.840 120.570 -0.008 0.000 2.335 482 I HA -0.246 3.924 4.170 0.000 0.000 0.251 482 I C 2.476 178.540 176.117 -0.089 0.000 1.129 482 I CA 0.945 62.201 61.300 -0.072 0.000 1.402 482 I CB -0.373 37.561 38.000 -0.111 0.000 1.069 482 I HN 0.020 nan 8.210 nan 0.000 0.424 483 V N -1.530 118.335 119.914 -0.080 0.000 2.626 483 V HA -0.073 4.047 4.120 0.000 0.000 0.252 483 V C 1.164 177.175 176.094 -0.137 0.000 1.067 483 V CA 1.075 63.291 62.300 -0.140 0.000 1.081 483 V CB -0.950 30.738 31.823 -0.226 0.000 0.686 483 V HN 0.309 nan 8.190 nan 0.000 0.468 487 P HA 0.228 nan 4.420 nan 0.000 0.271 487 P C 0.875 178.013 177.300 -0.270 0.000 1.216 487 P CA 0.016 62.997 63.100 -0.198 0.000 0.776 487 P CB 0.792 32.373 31.700 -0.198 0.000 0.881 488 S N 1.553 117.168 115.700 -0.142 0.000 2.442 488 S HA -0.246 4.224 4.470 0.000 0.000 0.236 488 S C 1.598 176.141 174.600 -0.096 0.000 1.007 488 S CA 1.435 59.572 58.200 -0.106 0.000 0.965 488 S CB -1.330 61.845 63.200 -0.042 0.000 0.773 488 S HN 0.719 nan 8.310 nan 0.000 0.504 489 H N 0.558 119.601 119.070 -0.045 0.000 2.546 489 H HA 0.375 4.931 4.556 0.000 0.000 0.277 489 H C 0.234 175.525 175.328 -0.062 0.000 1.004 489 H CA 0.318 56.341 56.048 -0.041 0.000 1.231 489 H CB -0.724 29.023 29.762 -0.024 0.000 1.382 489 H HN 0.265 nan 8.280 nan 0.000 0.580 490 V N 3.439 123.078 119.914 -0.458 0.000 2.488 490 V HA 0.180 4.301 4.120 0.000 0.000 0.277 490 V C -2.030 173.923 176.094 -0.236 0.000 1.046 490 V CA -1.842 60.270 62.300 -0.314 0.000 0.986 490 V CB 1.045 32.665 31.823 -0.337 0.000 0.989 490 V HN 0.290 nan 8.190 nan 0.000 0.475 491 P HA 0.164 nan 4.420 nan 0.000 0.268 491 P C -0.727 176.373 177.300 -0.332 0.000 1.204 491 P CA 0.057 62.865 63.100 -0.487 0.000 0.768 491 P CB 0.323 31.459 31.700 -0.940 0.000 0.842 492 Q N 1.396 121.039 119.800 -0.262 0.000 2.325 492 Q HA 0.488 4.828 4.340 0.000 0.000 0.270 492 Q C -1.074 174.979 176.000 0.088 0.000 1.020 492 Q CA -0.907 54.854 55.803 -0.070 0.000 0.785 492 Q CB 2.162 30.824 28.738 -0.126 0.000 1.259 492 Q HN 0.179 nan 8.270 nan 0.000 0.452 493 V N 3.301 123.256 119.914 0.069 0.000 2.513 493 V HA 0.419 4.539 4.120 0.000 0.000 0.299 493 V C -0.624 175.356 176.094 -0.190 0.000 1.035 493 V CA -0.846 61.405 62.300 -0.082 0.000 0.889 493 V CB 1.723 33.266 31.823 -0.466 0.000 0.988 493 V HN 0.588 nan 8.190 nan 0.000 0.440 494 L N 6.082 127.003 121.223 -0.504 0.000 2.317 494 L HA 0.656 4.996 4.340 0.000 0.000 0.281 494 L C -0.611 175.999 176.870 -0.432 0.000 1.024 494 L CA 0.139 54.501 54.840 -0.797 0.000 0.810 494 L CB 1.214 42.459 42.059 -1.358 0.000 1.240 494 L HN 0.543 nan 8.230 nan 0.000 0.427 495 I N 5.004 125.375 120.570 -0.332 0.000 2.411 495 I HA 0.470 4.640 4.170 0.000 0.000 0.284 495 I C -0.795 175.198 176.117 -0.207 0.000 1.012 495 I CA -0.484 60.679 61.300 -0.228 0.000 1.119 495 I CB 1.447 39.335 38.000 -0.187 0.000 1.261 495 I HN 0.655 nan 8.210 nan 0.000 0.448 496 N N 3.604 122.191 118.700 -0.189 0.000 2.859 496 N HA 0.329 5.069 4.740 0.000 0.000 0.250 496 N C 0.279 175.693 175.510 -0.160 0.000 1.341 496 N CA -0.671 52.280 53.050 -0.165 0.000 0.881 496 N CB 2.116 40.495 38.487 -0.181 0.000 1.516 496 N HN 0.300 nan 8.380 nan 0.000 0.503 497 R N -0.276 120.125 120.500 -0.166 0.000 2.115 497 R HA 0.034 4.374 4.340 0.000 0.000 0.230 497 R C -0.590 175.625 176.300 -0.142 0.000 1.111 497 R CA 1.116 57.092 56.100 -0.207 0.000 0.976 497 R CB -0.090 30.061 30.300 -0.248 0.000 0.870 497 R HN 0.543 nan 8.270 nan 0.000 0.445 498 D N -0.223 120.113 120.400 -0.106 0.000 2.457 498 D HA 0.297 4.937 4.640 0.000 0.000 0.240 498 D C -2.477 173.779 176.300 -0.073 0.000 1.041 498 D CA -2.034 51.923 54.000 -0.071 0.000 0.861 498 D CB 1.829 42.606 40.800 -0.038 0.000 1.394 498 D HN -0.153 nan 8.370 nan 0.000 0.473 499 P HA 0.061 nan 4.420 nan 0.000 0.270 499 P C -0.369 176.916 177.300 -0.025 0.000 1.223 499 P CA -0.366 62.707 63.100 -0.045 0.000 0.785 499 P CB 0.620 32.312 31.700 -0.014 0.000 0.923 500 V N 3.853 123.756 119.914 -0.018 0.000 2.304 500 V HA 0.127 4.247 4.120 0.000 0.000 0.269 500 V C 1.518 177.597 176.094 -0.026 0.000 1.036 500 V CA -0.127 62.161 62.300 -0.020 0.000 0.840 500 V CB 0.417 32.239 31.823 -0.001 0.000 1.036 500 V HN 0.521 nan 8.190 nan 0.000 0.466 501 K N 2.304 122.721 120.400 0.028 0.000 2.209 501 K HA -0.147 4.173 4.320 0.000 0.000 0.204 501 K C 1.394 178.031 176.600 0.063 0.000 1.048 501 K CA 1.674 57.997 56.287 0.059 0.000 0.940 501 K CB -0.041 32.519 32.500 0.100 0.000 0.729 501 K HN 1.011 nan 8.250 nan 0.000 0.451 502 H N -1.644 117.456 119.070 0.051 0.000 2.524 502 H HA 0.484 5.040 4.556 0.000 0.000 0.280 502 H C -0.002 175.329 175.328 0.006 0.000 1.018 502 H CA -0.393 55.671 56.048 0.026 0.000 1.165 502 H CB 0.387 30.164 29.762 0.024 0.000 1.411 502 H HN 0.045 nan 8.280 nan 0.000 0.569 503 A N 0.468 123.157 122.820 -0.218 0.000 2.423 503 A HA 0.558 4.878 4.320 0.000 0.000 0.304 503 A C -0.610 176.877 177.584 -0.161 0.000 1.104 503 A CA -0.969 50.920 52.037 -0.246 0.000 0.757 503 A CB 1.493 20.271 19.000 -0.370 0.000 1.313 503 A HN 0.297 nan 8.150 nan 0.000 0.423 504 E N 1.355 121.390 120.200 -0.274 0.000 2.795 504 E HA 0.311 4.661 4.350 0.000 0.000 0.226 504 E C -1.488 174.957 176.600 -0.258 0.000 1.088 504 E CA 0.018 56.324 56.400 -0.157 0.000 0.812 504 E CB 0.509 30.140 29.700 -0.115 0.000 1.328 504 E HN 0.484 nan 8.360 nan 0.000 0.410 505 F N 1.197 121.117 119.950 -0.050 0.000 2.418 505 F HA 0.059 4.586 4.527 0.000 0.000 0.341 505 F C 1.841 177.639 175.800 -0.003 0.000 1.120 505 F CA 0.041 58.012 58.000 -0.048 0.000 1.232 505 F CB 0.813 39.778 39.000 -0.058 0.000 1.175 505 F HN 0.208 nan 8.300 nan 0.000 0.569 506 D N 0.935 121.429 120.400 0.156 0.000 2.149 506 D HA -0.038 4.602 4.640 0.000 0.000 0.201 506 D C 0.142 176.634 176.300 0.320 0.000 0.972 506 D CA 1.338 55.456 54.000 0.195 0.000 0.835 506 D CB 0.152 40.999 40.800 0.079 0.000 0.966 506 D HN 0.156 nan 8.370 nan 0.000 0.476 507 L N -0.172 121.220 121.223 0.283 0.000 2.436 507 L HA 0.376 4.716 4.340 0.000 0.000 0.268 507 L C -1.386 175.545 176.870 0.101 0.000 0.974 507 L CA -0.367 54.618 54.840 0.242 0.000 0.826 507 L CB 2.515 44.715 42.059 0.236 0.000 1.291 507 L HN -0.364 nan 8.230 nan 0.000 0.406 508 S N 5.528 121.286 115.700 0.097 0.000 2.519 508 S HA 0.722 5.192 4.470 0.000 0.000 0.309 508 S C -0.850 173.765 174.600 0.024 0.000 1.100 508 S CA -0.473 57.713 58.200 -0.023 0.000 1.059 508 S CB 1.206 64.391 63.200 -0.024 0.000 1.008 508 S HN 0.550 nan 8.310 nan 0.000 0.478 509 L N 4.058 125.240 121.223 -0.068 0.000 2.318 509 L HA 0.503 4.843 4.340 0.000 0.000 0.277 509 L C -0.993 175.835 176.870 -0.070 0.000 1.008 509 L CA -0.409 54.410 54.840 -0.035 0.000 0.846 509 L CB 0.750 42.761 42.059 -0.080 0.000 1.220 509 L HN 0.389 nan 8.230 nan 0.000 0.423 510 L N 3.866 125.071 121.223 -0.031 0.000 2.262 510 L HA 0.853 5.193 4.340 0.000 0.000 0.288 510 L C 0.551 177.378 176.870 -0.071 0.000 1.035 510 L CA -0.214 54.587 54.840 -0.066 0.000 0.820 510 L CB 1.308 43.340 42.059 -0.046 0.000 1.204 510 L HN 0.824 nan 8.230 nan 0.000 0.424 511 G N 1.783 110.505 108.800 -0.129 0.000 2.344 511 G HA2 0.079 4.039 3.960 0.000 0.000 0.282 511 G HA3 0.079 4.039 3.960 0.000 0.000 0.282 511 G C -1.817 172.945 174.900 -0.230 0.000 1.281 511 G CA -0.797 44.204 45.100 -0.165 0.000 0.877 511 G HN 0.195 nan 8.290 nan 0.000 0.494 512 Y N 1.146 121.434 120.300 -0.019 0.000 2.402 512 Y HA 0.251 4.801 4.550 -0.000 0.000 0.333 512 Y C 2.312 178.176 175.900 -0.059 0.000 1.076 512 Y CA 0.288 58.372 58.100 -0.027 0.000 1.299 512 Y CB 0.801 39.261 38.460 -0.000 0.000 1.197 512 Y HN 0.794 nan 8.280 nan 0.000 0.517 513 C N -0.219 119.115 119.300 0.057 0.000 2.435 513 C HA -0.130 4.330 4.460 0.000 0.000 0.279 513 C C 1.892 176.842 174.990 -0.066 0.000 1.321 513 C CA 0.625 59.612 59.018 -0.052 0.000 1.752 513 C CB -0.384 27.303 27.740 -0.089 0.000 1.959 513 C HN 0.796 nan 8.230 nan 0.000 0.500 514 D N 1.664 122.066 120.400 0.003 0.000 2.097 514 D HA -0.083 4.557 4.640 0.000 0.000 0.197 514 D C 1.746 178.062 176.300 0.027 0.000 0.984 514 D CA 1.617 55.615 54.000 -0.004 0.000 0.826 514 D CB -0.501 40.299 40.800 -0.001 0.000 0.973 514 D HN 0.490 nan 8.370 nan 0.000 0.460 515 D N 0.362 120.804 120.400 0.069 0.000 2.104 515 D HA -0.101 4.539 4.640 0.000 0.000 0.194 515 D C 2.285 178.484 176.300 -0.170 0.000 0.994 515 D CA 0.554 54.609 54.000 0.092 0.000 0.830 515 D CB -0.344 40.589 40.800 0.221 0.000 0.959 515 D HN 0.267 nan 8.370 nan 0.000 0.452 516 I N 1.110 121.589 120.570 -0.152 0.000 2.315 516 I HA -0.225 3.946 4.170 0.000 0.000 0.248 516 I C 2.472 178.438 176.117 -0.251 0.000 1.117 516 I CA 0.893 62.048 61.300 -0.242 0.000 1.404 516 I CB -0.233 37.672 38.000 -0.158 0.000 1.071 516 I HN -0.085 nan 8.210 nan 0.000 0.419 517 A N 1.069 123.736 122.820 -0.256 0.000 1.892 517 A HA -0.069 4.251 4.320 0.000 0.000 0.218 517 A C 1.815 179.451 177.584 0.087 0.000 1.188 517 A CA 1.507 53.342 52.037 -0.336 0.000 0.631 517 A CB -0.926 17.861 19.000 -0.355 0.000 0.822 517 A HN 0.391 nan 8.150 nan 0.000 0.447 521 A N 0.132 123.112 122.820 0.268 0.000 1.884 521 A HA -0.384 3.936 4.320 0.000 0.000 0.219 521 A C 1.951 179.650 177.584 0.191 0.000 1.197 521 A CA 3.070 55.272 52.037 0.275 0.000 0.637 521 A CB -0.646 18.576 19.000 0.370 0.000 0.827 521 A HN 0.689 nan 8.150 nan 0.000 0.450 522 Q N -0.503 119.490 119.800 0.323 0.000 2.030 522 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 522 Q C 2.067 178.110 176.000 0.073 0.000 0.986 522 Q CA 2.052 58.020 55.803 0.275 0.000 0.843 522 Q CB -0.169 28.727 28.738 0.263 0.000 0.904 522 Q HN 0.685 nan 8.270 nan 0.000 0.420 523 K N -0.582 119.810 120.400 -0.012 0.000 2.211 523 K HA -0.144 4.176 4.320 0.000 0.000 0.204 523 K C 1.969 178.466 176.600 -0.171 0.000 1.047 523 K CA 1.209 57.445 56.287 -0.084 0.000 0.935 523 K CB -0.077 32.352 32.500 -0.118 0.000 0.728 523 K HN 0.322 nan 8.250 nan 0.000 0.452 524 C N 0.118 119.208 119.300 -0.350 0.000 2.522 524 C HA 0.092 4.552 4.460 0.000 0.000 0.271 524 C C 1.526 176.221 174.990 -0.492 0.000 1.425 524 C CA 0.505 59.084 59.018 -0.731 0.000 1.751 524 C CB -1.107 25.582 27.740 -1.751 0.000 1.775 524 C HN 0.784 nan 8.230 nan 0.000 0.557 525 G N -0.692 108.019 108.800 -0.149 0.000 2.168 525 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 525 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 525 G C -0.121 174.933 174.900 0.257 0.000 0.997 525 G CA 0.147 45.283 45.100 0.059 0.000 0.708 525 G HN 0.474 nan 8.290 nan 0.000 0.520 526 W N 0.224 121.553 121.300 0.048 0.000 2.390 526 W HA 0.763 5.423 4.660 0.000 0.000 0.362 526 W C 0.863 177.313 176.519 -0.114 0.000 1.206 526 W CA -0.243 57.069 57.345 -0.055 0.000 1.355 526 W CB 0.656 30.025 29.460 -0.152 0.000 1.278 526 W HN 0.500 nan 8.180 nan 0.000 0.653 527 T N -1.110 113.372 114.554 -0.120 0.000 2.924 527 T HA 0.760 5.110 4.350 0.000 0.000 0.291 527 T C -0.715 173.419 174.700 -0.943 0.000 1.045 527 T CA -0.783 60.835 62.100 -0.803 0.000 1.015 527 T CB 1.741 70.312 68.868 -0.495 0.000 1.103 527 T HN 0.235 nan 8.240 nan 0.000 0.496 528 I N 3.169 122.835 120.570 -1.506 0.000 2.330 528 I HA 0.318 4.488 4.170 0.000 0.000 0.289 528 I C -2.036 173.874 176.117 -0.345 0.000 1.001 528 I CA -2.718 58.229 61.300 -0.588 0.000 1.193 528 I CB 2.289 40.170 38.000 -0.199 0.000 1.345 528 I HN 0.486 nan 8.210 nan 0.000 0.461 529 P HA 0.117 nan 4.420 nan 0.000 0.237 529 P C -0.904 176.494 177.300 0.163 0.000 1.788 529 P CA 0.412 63.499 63.100 -0.022 0.000 1.061 529 P CB -0.311 31.368 31.700 -0.035 0.000 1.967 530 H N 0.016 119.141 119.070 0.091 0.000 3.046 530 H HA 0.482 5.038 4.556 -0.000 0.000 0.361 530 H C 1.312 176.730 175.328 0.149 0.000 1.235 530 H CA -0.264 55.867 56.048 0.139 0.000 1.146 530 H CB 1.568 31.423 29.762 0.155 0.000 1.859 530 H HN -0.154 nan 8.280 nan 0.000 0.548 531 K N 2.293 122.641 120.400 -0.088 0.000 2.211 531 K HA -0.090 4.230 4.320 0.000 0.000 0.204 531 K C 1.402 178.157 176.600 0.259 0.000 1.047 531 K CA 1.947 58.269 56.287 0.059 0.000 0.935 531 K CB -0.441 31.998 32.500 -0.103 0.000 0.728 531 K HN 0.648 nan 8.250 nan 0.000 0.452 532 K N -0.850 119.859 120.400 0.515 0.000 2.458 532 K HA 0.054 4.374 4.320 0.000 0.000 0.194 532 K C 1.572 178.336 176.600 0.273 0.000 1.024 532 K CA -0.033 56.442 56.287 0.313 0.000 1.108 532 K CB -0.034 32.613 32.500 0.245 0.000 0.846 532 K HN 0.696 nan 8.250 nan 0.000 0.518 533 W N 1.973 123.366 121.300 0.155 0.000 2.408 533 W HA -0.031 4.629 4.660 -0.000 0.000 0.311 533 W C -0.288 176.290 176.519 0.099 0.000 1.190 533 W CA 0.521 57.943 57.345 0.129 0.000 1.321 533 W CB -0.037 29.510 29.460 0.144 0.000 1.143 533 W HN -0.072 nan 8.180 nan 0.000 0.501 534 N N 2.897 121.543 118.700 -0.090 0.000 2.374 534 N HA 0.165 4.905 4.740 0.000 0.000 0.269 534 N C 0.589 176.042 175.510 -0.094 0.000 1.310 534 N CA 2.319 55.283 53.050 -0.143 0.000 0.877 534 N CB -0.170 38.315 38.487 -0.003 0.000 1.096 534 N HN 0.517 nan 8.380 nan 0.000 0.484 535 D N -0.243 120.065 120.400 -0.154 0.000 2.501 535 D HA -0.204 4.436 4.640 0.000 0.000 0.254 535 D C 1.320 177.536 176.300 -0.139 0.000 0.691 535 D CA 0.539 54.472 54.000 -0.111 0.000 1.681 535 D CB -1.512 39.263 40.800 -0.041 0.000 1.348 535 D HN 0.328 nan 8.370 nan 0.000 0.707 536 L N 0.953 122.112 121.223 -0.107 0.000 2.083 536 L HA -0.037 4.303 4.340 0.000 0.000 0.209 536 L C 2.876 179.667 176.870 -0.132 0.000 1.083 536 L CA 2.371 57.185 54.840 -0.044 0.000 0.752 536 L CB -0.374 41.735 42.059 0.083 0.000 0.899 536 L HN 0.724 nan 8.230 nan 0.000 0.433 537 K N -0.459 119.678 120.400 -0.439 0.000 2.366 537 K HA -0.080 4.240 4.320 0.000 0.000 0.198 537 K C 0.790 177.198 176.600 -0.319 0.000 1.044 537 K CA 1.013 56.970 56.287 -0.550 0.000 0.973 537 K CB -0.054 31.737 32.500 -1.182 0.000 0.767 537 K HN 0.303 nan 8.250 nan 0.000 0.475 538 N N 1.355 119.880 118.700 -0.292 0.000 2.251 538 N HA 0.085 4.825 4.740 0.000 0.000 0.217 538 N C -0.639 174.711 175.510 -0.267 0.000 1.124 538 N CA 0.089 52.999 53.050 -0.233 0.000 0.843 538 N CB 0.697 39.075 38.487 -0.182 0.000 1.024 538 N HN 0.233 nan 8.380 nan 0.000 0.501 539 K N 1.219 121.374 120.400 -0.409 0.000 2.090 539 K HA 0.212 4.532 4.320 0.000 0.000 0.249 539 K C -0.081 176.162 176.600 -0.595 0.000 0.995 539 K CA -0.660 55.304 56.287 -0.537 0.000 0.914 539 K CB 0.600 32.647 32.500 -0.755 0.000 1.057 539 K HN 0.068 nan 8.250 nan 0.000 0.462 540 N N 1.612 120.034 118.700 -0.464 0.000 2.469 540 N HA 0.150 4.890 4.740 0.000 0.000 0.239 540 N C -1.112 174.182 175.510 -0.360 0.000 1.053 540 N CA -0.132 52.716 53.050 -0.335 0.000 0.937 540 N CB -0.149 38.238 38.487 -0.167 0.000 1.163 540 N HN 0.256 nan 8.380 nan 0.000 0.509 541 F N 0.548 120.490 119.950 -0.014 0.000 2.438 541 F HA 0.440 4.967 4.527 -0.000 0.000 0.356 541 F C 1.378 177.182 175.800 0.007 0.000 1.099 541 F CA -0.723 57.276 58.000 -0.001 0.000 1.185 541 F CB 0.697 39.695 39.000 -0.004 0.000 1.115 541 F HN 0.439 nan 8.300 nan 0.000 0.526 542 K N 2.540 123.063 120.400 0.205 0.000 2.240 542 K HA 0.588 4.908 4.320 0.000 0.000 0.271 542 K C -1.200 175.485 176.600 0.140 0.000 1.018 542 K CA -0.612 55.755 56.287 0.135 0.000 0.874 542 K CB 0.768 33.325 32.500 0.095 0.000 1.098 542 K HN 0.860 nan 8.250 nan 0.000 0.458 543 C N 4.427 123.806 119.300 0.131 0.000 2.301 543 C HA 0.334 4.794 4.460 0.000 0.000 0.313 543 C C -0.119 175.007 174.990 0.227 0.000 1.121 543 C CA -0.879 58.242 59.018 0.172 0.000 1.507 543 C CB -0.469 27.334 27.740 0.104 0.000 1.975 543 C HN 0.886 nan 8.230 nan 0.000 0.425 544 Q N 1.499 121.403 119.800 0.174 0.000 2.314 544 Q HA 0.309 4.649 4.340 0.000 0.000 0.257 544 Q C -0.068 175.948 176.000 0.027 0.000 0.975 544 Q CA 0.020 55.881 55.803 0.097 0.000 0.933 544 Q CB 1.516 30.283 28.738 0.048 0.000 1.195 544 Q HN 0.689 nan 8.270 nan 0.000 0.426 545 E N 2.245 122.407 120.200 -0.063 0.000 2.415 545 E HA -0.043 4.307 4.350 0.000 0.000 0.262 545 E C -0.525 175.953 176.600 -0.203 0.000 1.038 545 E CA 0.278 56.475 56.400 -0.339 0.000 0.921 545 E CB 0.534 30.077 29.700 -0.262 0.000 0.950 545 E HN 0.396 nan 8.360 nan 0.000 0.438 546 K N 2.838 123.093 120.400 -0.242 0.000 3.429 546 K HA 0.148 4.468 4.320 0.000 0.000 0.166 546 K C -2.018 174.512 176.600 -0.117 0.000 1.079 546 K CA -0.196 56.012 56.287 -0.132 0.000 0.750 546 K CB 0.137 32.581 32.500 -0.093 0.000 0.883 546 K HN 0.597 nan 8.250 nan 0.000 0.549 547 D N 0.365 120.694 120.400 -0.117 0.000 10.667 547 D HA -0.150 4.490 4.640 0.000 0.000 0.323 547 D C -0.944 175.283 176.300 -0.122 0.000 3.148 547 D CA 0.380 54.323 54.000 -0.096 0.000 2.769 547 D CB 0.270 41.032 40.800 -0.064 0.000 1.233 547 D HN 0.289 nan 8.370 nan 0.000 0.949 548 K N 0.627 120.974 120.400 -0.089 0.000 2.448 548 K HA 0.347 4.667 4.320 0.000 0.000 0.278 548 K C 1.178 177.789 176.600 0.019 0.000 1.009 548 K CA 0.932 57.177 56.287 -0.070 0.000 0.995 548 K CB 0.084 32.501 32.500 -0.138 0.000 0.917 548 K HN 0.763 nan 8.250 nan 0.000 0.481 549 G N 1.860 110.753 108.800 0.155 0.000 2.179 549 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 549 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 549 G C -0.469 174.539 174.900 0.180 0.000 1.010 549 G CA 0.226 45.499 45.100 0.288 0.000 0.736 549 G HN 0.482 nan 8.290 nan 0.000 0.513 550 V N 0.032 119.924 119.914 -0.037 0.000 2.524 550 V HA 0.616 4.736 4.120 0.000 0.000 0.297 550 V C -0.879 175.048 176.094 -0.280 0.000 1.035 550 V CA -1.156 61.116 62.300 -0.048 0.000 0.867 550 V CB 1.513 33.301 31.823 -0.058 0.000 1.004 550 V HN 0.257 nan 8.190 nan 0.000 0.426 551 Y N 2.752 123.055 120.300 0.004 0.000 2.376 551 Y HA 0.597 5.147 4.550 -0.000 0.000 0.340 551 Y C 0.074 175.965 175.900 -0.015 0.000 0.965 551 Y CA -1.103 56.997 58.100 -0.000 0.000 1.078 551 Y CB 2.177 40.637 38.460 -0.000 0.000 1.193 551 Y HN 0.368 nan 8.280 nan 0.000 0.452 552 V N 4.965 124.945 119.914 0.109 0.000 2.372 552 V HA 0.212 4.332 4.120 0.000 0.000 0.261 552 V C -0.230 175.921 176.094 0.094 0.000 1.055 552 V CA -0.689 61.651 62.300 0.067 0.000 0.930 552 V CB 0.305 32.146 31.823 0.030 0.000 1.031 552 V HN 0.528 nan 8.190 nan 0.000 0.479 553 V N 5.724 125.683 119.914 0.076 0.000 2.383 553 V HA 0.546 4.666 4.120 0.000 0.000 0.275 553 V C 0.590 176.750 176.094 0.110 0.000 1.036 553 V CA -0.143 62.209 62.300 0.087 0.000 0.889 553 V CB 1.314 33.159 31.823 0.036 0.000 0.985 553 V HN 1.016 nan 8.190 nan 0.000 0.459 554 T N 1.472 116.112 114.554 0.144 0.000 2.858 554 T HA 0.953 5.303 4.350 0.000 0.000 0.285 554 T C -0.222 174.597 174.700 0.199 0.000 1.052 554 T CA -0.187 62.010 62.100 0.162 0.000 1.009 554 T CB 2.198 71.132 68.868 0.111 0.000 1.241 554 T HN 1.052 nan 8.240 nan 0.000 0.542 555 S N 0.000 115.786 115.700 0.144 0.000 2.498 555 S HA 0.000 4.470 4.470 0.000 0.000 0.327 555 S CA 0.000 58.234 58.200 0.057 0.000 1.107 555 S CB 0.000 63.235 63.200 0.058 0.000 0.593 555 S HN 0.000 nan 8.310 nan 0.000 0.517