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 1fm9_1_D DATA FIRST_RESID 206 DATA SEQUENCE PESADLRALA KHLYDSYIKS FPLTKAKARA ILTGKTTDKS PFVIYDMNSL DATA SEQUENCE MMGEDKIKFK HITPLQEQSK EVAIRIFQGC QFRSVEAVQE ITEYAKSIPG DATA SEQUENCE FVNLDLNDQV TLLKYGVHEI IYTMLASLMN KDGVLISEGQ GFMTREFLKS DATA SEQUENCE LRKPFGDFME PKFEFAVKFN ALELDDSDLA IFIAVIILSG DRPGLLNVKP DATA SEQUENCE IEDIQDNLLQ ALELQLKLNH PESSQLFAKL LQKMTDLRQI VTEHVQLLQV DATA SEQUENCE IKKTETDMSL HPLLQEIYKD LY 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 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P C 0.000 177.300 177.300 0.000 0.000 1.155 206 P CA 0.000 63.102 63.100 0.003 0.000 0.800 206 P CB 0.000 31.704 31.700 0.007 0.000 0.726 207 E N 0.396 120.596 120.200 0.000 0.000 2.373 207 E HA 0.416 4.814 4.350 0.080 0.000 0.267 207 E C 1.351 177.950 176.600 -0.001 0.000 1.032 207 E CA 0.965 57.365 56.400 -0.001 0.000 0.889 207 E CB 1.036 30.736 29.700 -0.000 0.000 0.984 207 E HN 0.311 nan 8.360 nan 0.000 0.425 208 S N 2.990 118.687 115.700 -0.004 0.000 2.407 208 S HA -0.282 4.236 4.470 0.080 0.000 0.235 208 S C 1.659 176.260 174.600 0.001 0.000 1.036 208 S CA 1.454 59.651 58.200 -0.004 0.000 1.013 208 S CB -0.539 62.657 63.200 -0.008 0.000 0.820 208 S HN 0.693 nan 8.310 nan 0.000 0.476 209 A N 1.766 124.587 122.820 0.002 0.000 1.933 209 A HA -0.151 4.217 4.320 0.080 0.000 0.218 209 A C 1.853 179.444 177.584 0.011 0.000 1.175 209 A CA 1.568 53.609 52.037 0.006 0.000 0.628 209 A CB -0.515 18.488 19.000 0.005 0.000 0.814 209 A HN 0.402 nan 8.150 nan 0.000 0.444 210 D N 0.096 120.501 120.400 0.008 0.000 2.117 210 D HA -0.087 4.601 4.640 0.080 0.000 0.198 210 D C 1.977 178.288 176.300 0.018 0.000 0.982 210 D CA 1.043 55.049 54.000 0.010 0.000 0.828 210 D CB -0.241 40.562 40.800 0.005 0.000 0.967 210 D HN 0.457 nan 8.370 nan 0.000 0.464 211 L N 0.608 121.841 121.223 0.017 0.000 2.093 211 L HA -0.090 4.298 4.340 0.080 0.000 0.208 211 L C 2.563 179.453 176.870 0.034 0.000 1.085 211 L CA 0.804 55.658 54.840 0.025 0.000 0.755 211 L CB -0.224 41.843 42.059 0.013 0.000 0.904 211 L HN -0.101 nan 8.230 nan 0.000 0.435 212 R N 0.076 120.591 120.500 0.026 0.000 2.148 212 R HA -0.023 4.365 4.340 0.080 0.000 0.223 212 R C 2.235 178.563 176.300 0.047 0.000 1.088 212 R CA 1.217 57.334 56.100 0.029 0.000 0.985 212 R CB -0.445 29.864 30.300 0.015 0.000 0.880 212 R HN 0.345 nan 8.270 nan 0.000 0.451 213 A N 1.112 123.961 122.820 0.048 0.000 1.872 213 A HA -0.105 4.263 4.320 0.080 0.000 0.214 213 A C 2.132 179.777 177.584 0.103 0.000 1.187 213 A CA 0.650 52.727 52.037 0.065 0.000 0.614 213 A CB -0.447 18.577 19.000 0.040 0.000 0.826 213 A HN 0.169 nan 8.150 nan 0.000 0.442 214 L N 0.163 121.435 121.223 0.082 0.000 1.990 214 L HA -0.160 4.228 4.340 0.080 0.000 0.213 214 L C 2.725 179.698 176.870 0.172 0.000 1.072 214 L CA 2.376 57.283 54.840 0.112 0.000 0.755 214 L CB -0.926 41.180 42.059 0.077 0.000 0.889 214 L HN 0.369 nan 8.230 nan 0.000 0.432 215 A N -0.997 121.902 122.820 0.132 0.000 1.940 215 A HA -0.277 4.091 4.320 0.080 0.000 0.219 215 A C 2.362 180.046 177.584 0.167 0.000 1.176 215 A CA 2.103 54.222 52.037 0.138 0.000 0.631 215 A CB -0.591 18.461 19.000 0.087 0.000 0.814 215 A HN 0.429 nan 8.150 nan 0.000 0.446 216 K N -0.667 119.825 120.400 0.153 0.000 2.103 216 K HA -0.133 4.235 4.320 0.080 0.000 0.204 216 K C 1.835 178.575 176.600 0.233 0.000 1.052 216 K CA 1.823 58.216 56.287 0.177 0.000 0.945 216 K CB -0.557 32.017 32.500 0.123 0.000 0.722 216 K HN 0.677 nan 8.250 nan 0.000 0.443 217 H N -0.182 118.967 119.070 0.131 0.000 2.387 217 H HA 0.021 4.626 4.556 0.081 0.000 0.299 217 H C 1.565 176.983 175.328 0.150 0.000 1.090 217 H CA 2.061 58.178 56.048 0.116 0.000 1.332 217 H CB 0.002 29.808 29.762 0.074 0.000 1.386 217 H HN 0.149 nan 8.280 nan 0.000 0.516 218 L N -0.905 120.435 121.223 0.195 0.000 2.109 218 L HA -0.132 4.256 4.340 0.080 0.000 0.207 218 L C 2.176 179.215 176.870 0.282 0.000 1.086 218 L CA 1.142 56.123 54.840 0.235 0.000 0.760 218 L CB -0.571 41.670 42.059 0.303 0.000 0.910 218 L HN 0.333 nan 8.230 nan 0.000 0.437 219 Y N 1.393 121.760 120.300 0.111 0.000 2.145 219 Y HA -0.294 4.303 4.550 0.079 0.000 0.286 219 Y C 2.324 178.299 175.900 0.126 0.000 1.145 219 Y CA 1.768 59.910 58.100 0.070 0.000 1.148 219 Y CB -0.258 38.217 38.460 0.024 0.000 0.981 219 Y HN 0.207 nan 8.280 nan 0.000 0.507 220 D N -0.471 119.944 120.400 0.026 0.000 2.104 220 D HA -0.193 4.495 4.640 0.080 0.000 0.194 220 D C 2.447 178.687 176.300 -0.100 0.000 0.994 220 D CA 1.996 55.948 54.000 -0.079 0.000 0.830 220 D CB -0.625 40.173 40.800 -0.004 0.000 0.959 220 D HN 0.518 nan 8.370 nan 0.000 0.452 221 S N -0.329 115.324 115.700 -0.079 0.000 2.423 221 S HA -0.195 4.323 4.470 0.080 0.000 0.231 221 S C 2.128 176.786 174.600 0.096 0.000 1.014 221 S CA 0.468 58.650 58.200 -0.030 0.000 0.965 221 S CB -0.668 62.479 63.200 -0.089 0.000 0.785 221 S HN 0.362 nan 8.310 nan 0.000 0.495 222 Y N 2.253 122.556 120.300 0.005 0.000 2.200 222 Y HA 0.052 4.649 4.550 0.078 0.000 0.290 222 Y C 1.999 177.806 175.900 -0.156 0.000 1.137 222 Y CA 1.122 59.145 58.100 -0.129 0.000 1.163 222 Y CB -0.309 38.102 38.460 -0.081 0.000 0.988 222 Y HN 0.163 nan 8.280 nan 0.000 0.518 223 I N 0.828 121.391 120.570 -0.010 0.000 2.361 223 I HA -0.259 3.959 4.170 0.080 0.000 0.251 223 I C 1.979 178.009 176.117 -0.146 0.000 1.133 223 I CA 1.521 62.760 61.300 -0.102 0.000 1.413 223 I CB -1.038 36.835 38.000 -0.211 0.000 1.073 223 I HN 0.318 nan 8.210 nan 0.000 0.424 224 K N 0.103 120.406 120.400 -0.162 0.000 2.228 224 K HA -0.004 4.364 4.320 0.080 0.000 0.202 224 K C 2.130 178.570 176.600 -0.266 0.000 1.051 224 K CA 0.999 57.186 56.287 -0.167 0.000 0.960 224 K CB 0.068 32.491 32.500 -0.128 0.000 0.743 224 K HN 0.161 nan 8.250 nan 0.000 0.458 225 S N 0.194 115.612 115.700 -0.470 0.000 2.439 225 S HA 0.109 4.627 4.470 0.080 0.000 0.224 225 S C 0.030 174.066 174.600 -0.940 0.000 1.029 225 S CA 0.392 58.115 58.200 -0.796 0.000 0.946 225 S CB 0.144 62.607 63.200 -1.229 0.000 0.797 225 S HN 0.060 nan 8.310 nan 0.000 0.504 226 F N 1.306 121.050 119.950 -0.344 0.000 2.403 226 F HA 0.446 5.021 4.527 0.080 0.000 0.355 226 F C -2.036 173.624 175.800 -0.233 0.000 1.119 226 F CA -2.662 55.128 58.000 -0.350 0.000 1.007 226 F CB 0.811 39.446 39.000 -0.607 0.000 1.194 226 F HN -0.126 nan 8.300 nan 0.000 0.443 227 P HA -0.124 nan 4.420 nan 0.000 0.215 227 P C 0.226 177.540 177.300 0.023 0.000 1.157 227 P CA 1.055 64.156 63.100 0.002 0.000 0.863 227 P CB 0.573 32.278 31.700 0.009 0.000 0.787 228 L N 0.793 122.035 121.223 0.031 0.000 2.287 228 L HA 0.240 4.628 4.340 0.080 0.000 0.280 228 L C 0.332 177.223 176.870 0.034 0.000 1.055 228 L CA -0.563 54.300 54.840 0.039 0.000 0.863 228 L CB 0.322 42.408 42.059 0.045 0.000 1.245 228 L HN 0.072 nan 8.230 nan 0.000 0.432 229 T N -0.169 114.425 114.554 0.067 0.000 2.788 229 T HA 0.092 4.490 4.350 0.080 0.000 0.287 229 T C 1.077 175.853 174.700 0.126 0.000 1.007 229 T CA -0.412 61.762 62.100 0.124 0.000 1.005 229 T CB 1.436 70.418 68.868 0.190 0.000 1.012 229 T HN 0.637 nan 8.240 nan 0.000 0.530 230 K N 0.366 120.867 120.400 0.169 0.000 2.057 230 K HA -0.053 4.315 4.320 0.080 0.000 0.206 230 K C 2.482 179.153 176.600 0.118 0.000 1.050 230 K CA 1.172 57.542 56.287 0.138 0.000 0.935 230 K CB -0.908 31.684 32.500 0.155 0.000 0.715 230 K HN 0.713 nan 8.250 nan 0.000 0.439 231 A N 1.655 124.552 122.820 0.128 0.000 1.892 231 A HA -0.243 4.125 4.320 0.080 0.000 0.218 231 A C 1.940 179.575 177.584 0.085 0.000 1.188 231 A CA 2.099 54.197 52.037 0.103 0.000 0.631 231 A CB -0.477 18.593 19.000 0.116 0.000 0.822 231 A HN 0.382 nan 8.150 nan 0.000 0.447 232 K N -0.439 120.014 120.400 0.089 0.000 2.025 232 K HA 0.014 4.382 4.320 0.080 0.000 0.207 232 K C 2.378 179.020 176.600 0.069 0.000 1.049 232 K CA 1.057 57.387 56.287 0.072 0.000 0.933 232 K CB -0.378 32.164 32.500 0.070 0.000 0.714 232 K HN 0.432 nan 8.250 nan 0.000 0.438 233 A N 1.805 124.673 122.820 0.079 0.000 1.892 233 A HA -0.208 4.160 4.320 0.080 0.000 0.218 233 A C 2.086 179.717 177.584 0.077 0.000 1.188 233 A CA 1.599 53.687 52.037 0.085 0.000 0.631 233 A CB -0.390 18.667 19.000 0.096 0.000 0.822 233 A HN 0.090 nan 8.150 nan 0.000 0.447 234 R N -0.220 120.324 120.500 0.074 0.000 2.096 234 R HA -0.005 4.383 4.340 0.080 0.000 0.235 234 R C 2.368 178.691 176.300 0.038 0.000 1.127 234 R CA 1.384 57.520 56.100 0.060 0.000 0.968 234 R CB -1.579 28.756 30.300 0.059 0.000 0.861 234 R HN 0.545 nan 8.270 nan 0.000 0.440 235 A N 0.739 123.583 122.820 0.040 0.000 1.908 235 A HA -0.123 4.245 4.320 0.080 0.000 0.218 235 A C 2.270 179.863 177.584 0.015 0.000 1.181 235 A CA 1.410 53.463 52.037 0.027 0.000 0.627 235 A CB -0.507 18.513 19.000 0.033 0.000 0.818 235 A HN 0.231 nan 8.150 nan 0.000 0.445 236 I N -0.864 119.720 120.570 0.023 0.000 2.163 236 I HA -0.182 4.036 4.170 0.080 0.000 0.240 236 I C 2.208 178.307 176.117 -0.031 0.000 1.081 236 I CA 0.646 61.952 61.300 0.009 0.000 1.353 236 I CB -0.381 37.641 38.000 0.036 0.000 1.054 236 I HN 0.186 nan 8.210 nan 0.000 0.407 237 L N 0.930 122.140 121.223 -0.022 0.000 2.081 237 L HA -0.202 4.186 4.340 0.080 0.000 0.212 237 L C 2.789 179.601 176.870 -0.097 0.000 1.080 237 L CA 2.522 57.314 54.840 -0.080 0.000 0.754 237 L CB -1.663 40.401 42.059 0.009 0.000 0.893 237 L HN 0.450 nan 8.230 nan 0.000 0.433 238 T N -4.115 110.411 114.554 -0.045 0.000 3.043 238 T HA 0.250 4.648 4.350 0.080 0.000 0.263 238 T C 1.334 176.005 174.700 -0.048 0.000 1.094 238 T CA 0.579 62.654 62.100 -0.041 0.000 1.127 238 T CB -0.017 68.842 68.868 -0.015 0.000 0.905 238 T HN 0.431 nan 8.240 nan 0.000 0.490 239 G N 1.718 110.490 108.800 -0.047 0.000 2.215 239 G HA2 -0.127 3.881 3.960 0.080 0.000 0.198 239 G HA3 -0.127 3.881 3.960 0.080 0.000 0.198 239 G C 0.097 174.984 174.900 -0.022 0.000 1.047 239 G CA -0.204 44.871 45.100 -0.042 0.000 0.747 239 G HN 0.441 nan 8.290 nan 0.000 0.495 240 K N 0.513 120.906 120.400 -0.012 0.000 2.934 240 K HA 0.366 4.734 4.320 0.080 0.000 0.210 240 K C 0.108 176.711 176.600 0.005 0.000 1.122 240 K CA 0.309 56.595 56.287 -0.003 0.000 1.033 240 K CB 1.004 33.504 32.500 -0.001 0.000 0.779 240 K HN 0.632 nan 8.250 nan 0.000 0.459 241 T N -0.584 113.974 114.554 0.006 0.000 3.066 241 T HA 0.112 4.510 4.350 0.080 0.000 0.318 241 T C -0.924 173.783 174.700 0.012 0.000 0.979 241 T CA -0.300 61.808 62.100 0.014 0.000 1.025 241 T CB 1.114 69.994 68.868 0.021 0.000 1.002 241 T HN 0.120 nan 8.240 nan 0.000 0.453 242 T N 4.085 118.646 114.554 0.012 0.000 2.779 242 T HA 0.493 4.891 4.350 0.080 0.000 0.296 242 T C -0.828 173.882 174.700 0.017 0.000 0.938 242 T CA 0.266 62.373 62.100 0.012 0.000 1.119 242 T CB -0.115 68.759 68.868 0.010 0.000 0.891 242 T HN 0.942 nan 8.240 nan 0.000 0.526 243 D N 3.882 124.294 120.400 0.020 0.000 3.345 243 D HA -0.061 4.627 4.640 0.080 0.000 0.124 243 D C -0.545 175.773 176.300 0.030 0.000 0.894 243 D CA -0.634 53.381 54.000 0.025 0.000 1.940 243 D CB -0.992 39.824 40.800 0.026 0.000 0.840 243 D HN 0.771 nan 8.370 nan 0.000 0.885 244 K N 0.345 120.764 120.400 0.031 0.000 6.851 244 K HA -0.184 4.184 4.320 0.080 0.000 0.589 244 K C -0.196 176.429 176.600 0.042 0.000 2.565 244 K CA 1.626 57.936 56.287 0.039 0.000 1.986 244 K CB -0.133 32.396 32.500 0.047 0.000 1.916 244 K HN 0.817 nan 8.250 nan 0.000 0.280 245 S N 3.423 119.151 115.700 0.046 0.000 2.638 245 S HA 0.670 5.188 4.470 0.080 0.000 0.298 245 S C -2.439 172.205 174.600 0.074 0.000 1.111 245 S CA -1.204 57.020 58.200 0.040 0.000 1.027 245 S CB 1.860 65.066 63.200 0.010 0.000 1.064 245 S HN 0.487 nan 8.310 nan 0.000 0.525 246 P HA 0.136 nan 4.420 nan 0.000 0.268 246 P C -0.826 176.577 177.300 0.171 0.000 1.204 246 P CA -0.242 62.941 63.100 0.138 0.000 0.768 246 P CB 0.058 31.849 31.700 0.152 0.000 0.842 247 F N 4.310 124.313 119.950 0.089 0.000 2.506 247 F HA 0.125 4.710 4.527 0.097 0.000 0.371 247 F C -0.138 175.742 175.800 0.132 0.000 1.078 247 F CA -0.266 57.786 58.000 0.087 0.000 1.195 247 F CB 0.404 39.443 39.000 0.065 0.000 1.099 247 F HN 0.043 nan 8.300 nan 0.000 0.548 248 V N 8.571 128.187 119.914 -0.498 0.000 2.432 248 V HA 0.163 4.331 4.120 0.080 0.000 0.271 248 V C 0.415 176.268 176.094 -0.403 0.000 1.046 248 V CA -0.411 61.736 62.300 -0.255 0.000 0.945 248 V CB 0.827 32.577 31.823 -0.122 0.000 0.992 248 V HN 0.544 nan 8.190 nan 0.000 0.471 249 I N 6.778 127.256 120.570 -0.154 0.000 2.330 249 I HA 0.249 4.467 4.170 0.080 0.000 0.286 249 I C 0.268 176.205 176.117 -0.300 0.000 1.025 249 I CA -0.364 60.797 61.300 -0.231 0.000 1.197 249 I CB 0.765 38.654 38.000 -0.185 0.000 1.358 249 I HN 0.829 nan 8.210 nan 0.000 0.467 250 Y N 3.859 123.886 120.300 -0.455 0.000 2.445 250 Y HA 0.396 4.985 4.550 0.065 0.000 0.247 250 Y C 0.136 175.787 175.900 -0.415 0.000 1.129 250 Y CA -0.871 57.020 58.100 -0.349 0.000 1.251 250 Y CB 0.027 38.398 38.460 -0.149 0.000 1.176 250 Y HN 0.499 nan 8.280 nan 0.000 0.522 251 D N -1.331 118.405 120.400 -1.107 0.000 2.713 251 D HA 0.056 4.744 4.640 0.080 0.000 0.306 251 D C 0.660 176.659 176.300 -0.502 0.000 1.299 251 D CA -0.612 53.007 54.000 -0.636 0.000 0.823 251 D CB 0.863 41.389 40.800 -0.457 0.000 1.353 251 D HN 0.116 nan 8.370 nan 0.000 0.447 252 M N 0.468 120.018 119.600 -0.085 0.000 2.149 252 M HA -0.171 4.357 4.480 0.080 0.000 0.261 252 M C 0.815 177.060 176.300 -0.092 0.000 1.064 252 M CA 1.723 57.015 55.300 -0.013 0.000 1.102 252 M CB -0.342 32.284 32.600 0.043 0.000 1.369 252 M HN 0.291 nan 8.290 nan 0.000 0.408 253 N N 0.375 118.985 118.700 -0.150 0.000 2.171 253 N HA -0.097 4.691 4.740 0.080 0.000 0.184 253 N C 1.806 177.262 175.510 -0.091 0.000 1.021 253 N CA 1.870 54.858 53.050 -0.104 0.000 0.854 253 N CB -0.505 37.926 38.487 -0.092 0.000 0.994 253 N HN 0.518 nan 8.380 nan 0.000 0.426 254 S N 0.824 116.381 115.700 -0.238 0.000 2.428 254 S HA -0.027 4.491 4.470 0.080 0.000 0.230 254 S C 1.956 176.613 174.600 0.095 0.000 1.014 254 S CA 0.314 58.468 58.200 -0.076 0.000 0.957 254 S CB -0.414 62.525 63.200 -0.435 0.000 0.784 254 S HN 0.170 nan 8.310 nan 0.000 0.499 255 L N 1.054 122.217 121.223 -0.100 0.000 2.156 255 L HA 0.250 4.638 4.340 0.080 0.000 0.208 255 L C 2.321 179.214 176.870 0.037 0.000 1.095 255 L CA 1.536 56.366 54.840 -0.016 0.000 0.770 255 L CB -0.694 41.347 42.059 -0.031 0.000 0.914 255 L HN 0.288 nan 8.230 nan 0.000 0.439 256 M N -1.637 117.970 119.600 0.011 0.000 2.156 256 M HA -0.166 4.362 4.480 0.080 0.000 0.264 256 M C 2.150 178.433 176.300 -0.029 0.000 1.067 256 M CA 1.780 57.077 55.300 -0.004 0.000 1.131 256 M CB -0.283 32.311 32.600 -0.010 0.000 1.368 256 M HN 0.289 nan 8.290 nan 0.000 0.416 257 M N 0.051 119.645 119.600 -0.011 0.000 2.659 257 M HA 0.005 4.533 4.480 0.080 0.000 0.243 257 M C 1.376 177.408 176.300 -0.447 0.000 1.111 257 M CA 0.692 55.916 55.300 -0.127 0.000 1.070 257 M CB -0.045 32.560 32.600 0.008 0.000 1.525 257 M HN 0.290 nan 8.290 nan 0.000 0.517 258 G N -0.514 108.140 108.800 -0.243 0.000 2.673 258 G HA2 -0.067 3.941 3.960 0.080 0.000 0.208 258 G HA3 -0.067 3.941 3.960 0.080 0.000 0.208 258 G C 1.212 176.022 174.900 -0.149 0.000 1.128 258 G CA 0.033 44.947 45.100 -0.309 0.000 0.805 258 G HN 0.518 nan 8.290 nan 0.000 0.526 259 E N 0.420 120.575 120.200 -0.075 0.000 2.102 259 E HA -0.051 4.347 4.350 0.080 0.000 0.190 259 E C 1.357 177.919 176.600 -0.063 0.000 0.971 259 E CA 0.535 56.903 56.400 -0.052 0.000 0.821 259 E CB 0.185 29.873 29.700 -0.020 0.000 0.777 259 E HN 0.123 nan 8.360 nan 0.000 0.460 260 D N 0.741 121.100 120.400 -0.068 0.000 2.310 260 D HA -0.127 4.561 4.640 0.080 0.000 0.212 260 D C 1.518 177.782 176.300 -0.059 0.000 0.965 260 D CA 0.641 54.609 54.000 -0.053 0.000 0.879 260 D CB -0.051 40.718 40.800 -0.052 0.000 0.921 260 D HN 0.140 nan 8.370 nan 0.000 0.510 261 K N 0.359 120.690 120.400 -0.115 0.000 2.288 261 K HA 0.004 4.372 4.320 0.080 0.000 0.201 261 K C 1.631 178.208 176.600 -0.038 0.000 1.048 261 K CA 0.543 56.762 56.287 -0.113 0.000 0.956 261 K CB 0.121 32.467 32.500 -0.256 0.000 0.746 261 K HN 0.138 nan 8.250 nan 0.000 0.461 262 I N 0.290 120.828 120.570 -0.054 0.000 3.030 262 I HA -0.116 4.102 4.170 0.080 0.000 0.270 262 I C 1.803 177.895 176.117 -0.041 0.000 1.211 262 I CA 0.356 61.624 61.300 -0.054 0.000 1.479 262 I CB 0.037 37.998 38.000 -0.064 0.000 1.105 262 I HN 0.063 nan 8.210 nan 0.000 0.447 263 K N 0.840 121.234 120.400 -0.011 0.000 2.063 263 K HA -0.218 4.150 4.320 0.080 0.000 0.208 263 K C 2.035 178.658 176.600 0.039 0.000 1.048 263 K CA 1.673 57.965 56.287 0.009 0.000 0.928 263 K CB -0.248 32.263 32.500 0.019 0.000 0.713 263 K HN 0.171 nan 8.250 nan 0.000 0.442 264 F N 2.202 122.093 119.950 -0.097 0.000 2.407 264 F HA -0.046 4.527 4.527 0.076 0.000 0.299 264 F C 0.960 176.664 175.800 -0.160 0.000 1.097 264 F CA 0.884 58.820 58.000 -0.107 0.000 1.422 264 F CB 0.070 39.009 39.000 -0.101 0.000 1.067 264 F HN -0.132 nan 8.300 nan 0.000 0.539 265 K N -0.624 119.607 120.400 -0.282 0.000 3.044 265 K HA 0.073 4.441 4.320 0.080 0.000 0.336 265 K C -0.235 176.058 176.600 -0.511 0.000 1.014 265 K CA -0.292 55.704 56.287 -0.484 0.000 1.380 265 K CB -0.322 32.026 32.500 -0.254 0.000 1.480 265 K HN -0.056 nan 8.250 nan 0.000 0.595 266 H N 0.761 119.755 119.070 -0.126 0.000 2.541 266 H HA 0.230 4.834 4.556 0.080 0.000 0.316 266 H C -0.235 175.051 175.328 -0.070 0.000 1.043 266 H CA -0.498 55.493 56.048 -0.095 0.000 1.232 266 H CB 0.258 29.971 29.762 -0.081 0.000 1.406 266 H HN 0.320 nan 8.280 nan 0.000 0.469 267 I N 3.558 124.155 120.570 0.045 0.000 3.051 267 I HA -0.167 4.051 4.170 0.080 0.000 0.290 267 I C 0.672 176.798 176.117 0.015 0.000 1.166 267 I CA 0.789 62.097 61.300 0.014 0.000 1.479 267 I CB -0.189 37.818 38.000 0.012 0.000 1.505 267 I HN 0.582 nan 8.210 nan 0.000 0.654 268 T N 4.277 118.825 114.554 -0.011 0.000 3.057 268 T HA 0.126 4.524 4.350 0.080 0.000 0.254 268 T C -1.829 172.815 174.700 -0.093 0.000 0.965 268 T CA 0.027 62.111 62.100 -0.027 0.000 0.978 268 T CB -0.104 68.748 68.868 -0.027 0.000 1.169 268 T HN 0.446 nan 8.240 nan 0.000 0.489 269 P HA 0.164 nan 4.420 nan 0.000 0.263 269 P C -0.052 177.197 177.300 -0.086 0.000 1.247 269 P CA -0.186 62.796 63.100 -0.197 0.000 0.876 269 P CB -0.020 31.587 31.700 -0.155 0.000 0.928 270 L N 0.041 121.237 121.223 -0.045 0.000 2.559 270 L HA 0.259 4.647 4.340 0.080 0.000 0.282 270 L C 0.161 177.058 176.870 0.045 0.000 1.232 270 L CA 0.472 55.342 54.840 0.049 0.000 0.885 270 L CB -1.938 40.209 42.059 0.147 0.000 1.131 270 L HN 0.843 nan 8.230 nan 0.000 0.498 271 Q N 1.536 121.363 119.800 0.046 0.000 3.239 271 Q HA -0.162 4.226 4.340 0.080 0.000 0.025 271 Q C -0.345 175.667 176.000 0.021 0.000 1.712 271 Q CA 1.590 57.417 55.803 0.041 0.000 0.239 271 Q CB -2.063 26.714 28.738 0.065 0.000 0.585 271 Q HN 0.905 nan 8.270 nan 0.000 0.322 272 E N 1.187 121.395 120.200 0.014 0.000 2.287 272 E HA 0.493 4.891 4.350 0.080 0.000 0.274 272 E C 0.459 177.060 176.600 0.002 0.000 0.896 272 E CA -0.095 56.307 56.400 0.004 0.000 0.788 272 E CB 1.645 31.344 29.700 -0.001 0.000 1.244 272 E HN 0.944 nan 8.360 nan 0.000 0.408 273 Q N 1.471 121.270 119.800 -0.001 0.000 2.059 273 Q HA -0.457 3.931 4.340 0.080 0.000 0.424 273 Q C 0.322 176.315 176.000 -0.012 0.000 0.752 273 Q CA 2.695 58.493 55.803 -0.007 0.000 0.867 273 Q CB -1.013 27.721 28.738 -0.008 0.000 3.364 273 Q HN 0.724 nan 8.270 nan 0.000 0.848 274 S N -1.187 114.506 115.700 -0.013 0.000 2.115 274 S HA -0.253 4.265 4.470 0.080 0.000 0.227 274 S C -0.574 174.012 174.600 -0.024 0.000 1.127 274 S CA 2.211 60.403 58.200 -0.014 0.000 1.645 274 S CB -0.722 62.472 63.200 -0.009 0.000 2.159 274 S HN 0.499 nan 8.310 nan 0.000 0.584 275 K N 1.091 121.470 120.400 -0.034 0.000 2.687 275 K HA 0.445 4.813 4.320 0.080 0.000 0.249 275 K C -0.354 176.201 176.600 -0.075 0.000 0.994 275 K CA -0.460 55.795 56.287 -0.053 0.000 0.913 275 K CB 2.174 34.637 32.500 -0.062 0.000 1.202 275 K HN 0.360 nan 8.250 nan 0.000 0.460 276 E N 0.645 120.802 120.200 -0.073 0.000 9.156 276 E HA -0.265 4.133 4.350 0.080 0.000 0.427 276 E C 0.208 176.751 176.600 -0.096 0.000 1.400 276 E CA 0.840 57.186 56.400 -0.090 0.000 2.431 276 E CB 0.346 29.966 29.700 -0.132 0.000 1.056 276 E HN 0.400 nan 8.360 nan 0.000 0.394 277 V N 1.582 121.442 119.914 -0.090 0.000 3.129 277 V HA -0.011 4.157 4.120 0.080 0.000 0.259 277 V C 1.775 177.797 176.094 -0.120 0.000 1.116 277 V CA 2.250 64.517 62.300 -0.055 0.000 1.127 277 V CB -0.221 31.607 31.823 0.008 0.000 0.742 277 V HN 0.640 nan 8.190 nan 0.000 0.474 278 A N -0.133 122.516 122.820 -0.285 0.000 1.930 278 A HA -0.048 4.320 4.320 0.080 0.000 0.215 278 A C 1.990 179.328 177.584 -0.410 0.000 1.176 278 A CA 1.515 53.249 52.037 -0.506 0.000 0.632 278 A CB -0.480 17.826 19.000 -1.158 0.000 0.819 278 A HN 0.484 nan 8.150 nan 0.000 0.445 279 I N -0.040 120.324 120.570 -0.344 0.000 2.493 279 I HA -0.176 4.042 4.170 0.080 0.000 0.254 279 I C 2.304 178.432 176.117 0.019 0.000 1.160 279 I CA 0.976 62.168 61.300 -0.180 0.000 1.445 279 I CB -0.157 37.736 38.000 -0.178 0.000 1.086 279 I HN 0.176 nan 8.210 nan 0.000 0.433 280 R N 0.214 120.711 120.500 -0.006 0.000 2.066 280 R HA -0.054 4.334 4.340 0.080 0.000 0.232 280 R C 2.254 178.608 176.300 0.090 0.000 1.131 280 R CA 1.573 57.701 56.100 0.047 0.000 0.955 280 R CB -0.926 29.394 30.300 0.034 0.000 0.851 280 R HN 0.376 nan 8.270 nan 0.000 0.432 281 I N 0.244 120.865 120.570 0.085 0.000 2.353 281 I HA -0.224 3.994 4.170 0.080 0.000 0.248 281 I C 2.318 178.518 176.117 0.138 0.000 1.119 281 I CA 0.929 62.294 61.300 0.109 0.000 1.417 281 I CB -0.360 37.695 38.000 0.091 0.000 1.078 281 I HN -0.017 nan 8.210 nan 0.000 0.421 282 F N 2.488 122.430 119.950 -0.015 0.000 2.216 282 F HA -0.272 4.303 4.527 0.079 0.000 0.300 282 F C 2.581 178.412 175.800 0.052 0.000 1.085 282 F CA 1.777 59.785 58.000 0.013 0.000 1.326 282 F CB -0.235 38.787 39.000 0.036 0.000 1.027 282 F HN 0.175 nan 8.300 nan 0.000 0.497 283 Q N -0.898 119.093 119.800 0.318 0.000 2.269 283 Q HA 0.109 4.497 4.340 0.080 0.000 0.201 283 Q C 2.371 178.462 176.000 0.151 0.000 0.946 283 Q CA 1.000 56.943 55.803 0.234 0.000 0.877 283 Q CB -0.973 27.902 28.738 0.228 0.000 0.963 283 Q HN 0.394 nan 8.270 nan 0.000 0.472 284 G N 1.003 109.874 108.800 0.117 0.000 2.402 284 G HA2 -0.210 3.798 3.960 0.080 0.000 0.216 284 G HA3 -0.210 3.798 3.960 0.080 0.000 0.216 284 G C 1.414 176.388 174.900 0.123 0.000 1.162 284 G CA 0.880 46.044 45.100 0.107 0.000 0.777 284 G HN 0.435 nan 8.290 nan 0.000 0.539 285 C N -0.137 119.199 119.300 0.060 0.000 2.453 285 C HA -0.012 4.496 4.460 0.080 0.000 0.277 285 C C 2.793 177.783 174.990 -0.000 0.000 1.262 285 C CA 1.148 60.183 59.018 0.028 0.000 1.718 285 C CB -0.811 26.922 27.740 -0.012 0.000 2.031 285 C HN 0.639 nan 8.230 nan 0.000 0.480 286 Q N 0.007 119.768 119.800 -0.065 0.000 2.061 286 Q HA -0.262 4.126 4.340 0.080 0.000 0.204 286 Q C 1.995 177.978 176.000 -0.028 0.000 0.984 286 Q CA 2.150 57.905 55.803 -0.080 0.000 0.846 286 Q CB -0.420 28.247 28.738 -0.119 0.000 0.902 286 Q HN 0.667 nan 8.270 nan 0.000 0.421 287 F N 0.823 120.738 119.950 -0.057 0.000 2.102 287 F HA -0.161 4.414 4.527 0.079 0.000 0.298 287 F C 2.306 178.062 175.800 -0.074 0.000 1.105 287 F CA 1.821 59.789 58.000 -0.054 0.000 1.239 287 F CB -0.260 38.734 39.000 -0.009 0.000 0.991 287 F HN 0.045 nan 8.300 nan 0.000 0.474 288 R N 0.612 121.222 120.500 0.183 0.000 2.081 288 R HA -0.135 4.253 4.340 0.080 0.000 0.235 288 R C 2.514 178.738 176.300 -0.128 0.000 1.131 288 R CA 1.862 58.002 56.100 0.067 0.000 0.960 288 R CB -1.384 28.986 30.300 0.116 0.000 0.856 288 R HN 0.377 nan 8.270 nan 0.000 0.436 289 S N -0.732 114.891 115.700 -0.128 0.000 2.353 289 S HA -0.112 4.406 4.470 0.080 0.000 0.222 289 S C 1.951 176.384 174.600 -0.279 0.000 1.035 289 S CA 1.605 59.691 58.200 -0.190 0.000 1.025 289 S CB -0.497 62.625 63.200 -0.130 0.000 0.902 289 S HN 0.195 nan 8.310 nan 0.000 0.440 290 V N 1.899 121.605 119.914 -0.347 0.000 2.324 290 V HA -0.182 3.986 4.120 0.080 0.000 0.250 290 V C 2.576 178.428 176.094 -0.404 0.000 1.060 290 V CA 2.235 64.268 62.300 -0.445 0.000 1.042 290 V CB -0.699 30.719 31.823 -0.676 0.000 0.650 290 V HN 0.548 nan 8.190 nan 0.000 0.450 291 E N -0.288 119.642 120.200 -0.450 0.000 2.051 291 E HA -0.199 4.199 4.350 0.080 0.000 0.192 291 E C 2.364 178.839 176.600 -0.208 0.000 0.991 291 E CA 1.266 57.462 56.400 -0.341 0.000 0.799 291 E CB -0.296 29.209 29.700 -0.325 0.000 0.748 291 E HN 0.606 nan 8.360 nan 0.000 0.449 292 A N 1.013 123.719 122.820 -0.189 0.000 1.883 292 A HA -0.179 4.189 4.320 0.080 0.000 0.217 292 A C 2.501 180.000 177.584 -0.141 0.000 1.186 292 A CA 1.392 53.348 52.037 -0.135 0.000 0.624 292 A CB -0.810 18.086 19.000 -0.174 0.000 0.822 292 A HN 0.135 nan 8.150 nan 0.000 0.444 293 V N 0.083 119.870 119.914 -0.211 0.000 2.392 293 V HA -0.349 3.819 4.120 0.080 0.000 0.249 293 V C 2.643 178.653 176.094 -0.140 0.000 1.059 293 V CA 2.371 64.551 62.300 -0.201 0.000 1.051 293 V CB -0.916 30.763 31.823 -0.240 0.000 0.658 293 V HN 0.682 nan 8.190 nan 0.000 0.455 294 Q N -0.503 119.210 119.800 -0.145 0.000 2.119 294 Q HA -0.211 4.177 4.340 0.080 0.000 0.201 294 Q C 2.231 178.165 176.000 -0.109 0.000 0.972 294 Q CA 1.628 57.359 55.803 -0.120 0.000 0.847 294 Q CB -0.151 28.508 28.738 -0.132 0.000 0.903 294 Q HN 0.711 nan 8.270 nan 0.000 0.433 295 E N 0.651 120.790 120.200 -0.102 0.000 2.072 295 E HA -0.121 4.277 4.350 0.080 0.000 0.190 295 E C 1.943 178.474 176.600 -0.115 0.000 0.982 295 E CA 0.768 57.084 56.400 -0.141 0.000 0.803 295 E CB 0.002 29.661 29.700 -0.068 0.000 0.755 295 E HN 0.326 nan 8.360 nan 0.000 0.453 296 I N 0.993 121.591 120.570 0.047 0.000 2.252 296 I HA -0.239 3.979 4.170 0.080 0.000 0.245 296 I C 2.348 178.474 176.117 0.015 0.000 1.102 296 I CA 1.078 62.455 61.300 0.128 0.000 1.385 296 I CB -0.384 37.647 38.000 0.053 0.000 1.064 296 I HN 0.088 nan 8.210 nan 0.000 0.414 297 T N 0.287 114.810 114.554 -0.051 0.000 2.720 297 T HA -0.174 4.224 4.350 0.080 0.000 0.268 297 T C 1.824 176.470 174.700 -0.090 0.000 1.037 297 T CA 1.328 63.386 62.100 -0.070 0.000 1.144 297 T CB -0.188 68.648 68.868 -0.053 0.000 0.864 297 T HN 0.281 nan 8.240 nan 0.000 0.444 298 E N 0.395 120.539 120.200 -0.094 0.000 2.072 298 E HA -0.079 4.319 4.350 0.080 0.000 0.191 298 E C 1.869 178.396 176.600 -0.121 0.000 0.985 298 E CA 0.949 57.285 56.400 -0.107 0.000 0.801 298 E CB -0.602 29.019 29.700 -0.131 0.000 0.750 298 E HN 0.645 nan 8.360 nan 0.000 0.452 299 Y N 1.509 121.647 120.300 -0.271 0.000 2.207 299 Y HA -0.195 4.405 4.550 0.084 0.000 0.287 299 Y C 2.209 177.983 175.900 -0.210 0.000 1.156 299 Y CA 1.506 59.456 58.100 -0.250 0.000 1.182 299 Y CB -0.476 37.831 38.460 -0.253 0.000 0.979 299 Y HN 0.009 nan 8.280 nan 0.000 0.521 300 A N 0.417 123.000 122.820 -0.395 0.000 1.940 300 A HA -0.228 4.140 4.320 0.080 0.000 0.219 300 A C 2.163 179.260 177.584 -0.811 0.000 1.176 300 A CA 2.011 53.572 52.037 -0.795 0.000 0.631 300 A CB -0.592 17.844 19.000 -0.940 0.000 0.814 300 A HN 0.541 nan 8.150 nan 0.000 0.446 301 K N 0.451 120.628 120.400 -0.372 0.000 2.362 301 K HA -0.076 4.292 4.320 0.080 0.000 0.200 301 K C 1.960 178.529 176.600 -0.051 0.000 1.046 301 K CA 1.255 57.514 56.287 -0.047 0.000 0.952 301 K CB -0.110 32.402 32.500 0.020 0.000 0.753 301 K HN 0.636 nan 8.250 nan 0.000 0.466 302 S N 0.373 115.966 115.700 -0.177 0.000 2.558 302 S HA 0.085 4.603 4.470 0.080 0.000 0.217 302 S C 0.649 175.241 174.600 -0.014 0.000 0.975 302 S CA -0.300 57.850 58.200 -0.083 0.000 0.912 302 S CB -0.253 62.845 63.200 -0.170 0.000 0.776 302 S HN 0.090 nan 8.310 nan 0.000 0.526 303 I N 3.401 123.877 120.570 -0.157 0.000 2.396 303 I HA 0.280 4.498 4.170 0.080 0.000 0.289 303 I C -2.440 173.705 176.117 0.046 0.000 1.056 303 I CA -2.530 58.726 61.300 -0.073 0.000 1.365 303 I CB 0.608 38.507 38.000 -0.169 0.000 1.407 303 I HN 0.012 nan 8.210 nan 0.000 0.509 304 P HA 0.021 nan 4.420 nan 0.000 0.261 304 P C 0.889 178.215 177.300 0.043 0.000 1.183 304 P CA 0.693 63.790 63.100 -0.004 0.000 0.761 304 P CB 0.588 32.240 31.700 -0.079 0.000 0.785 305 G N 2.577 111.404 108.800 0.047 0.000 2.258 305 G HA2 -0.380 3.628 3.960 0.080 0.000 0.233 305 G HA3 -0.380 3.628 3.960 0.080 0.000 0.233 305 G C 0.828 175.765 174.900 0.061 0.000 1.006 305 G CA 0.184 45.308 45.100 0.040 0.000 0.620 305 G HN 0.482 nan 8.290 nan 0.000 0.511 306 F N 2.338 122.269 119.950 -0.032 0.000 2.069 306 F HA -0.050 4.526 4.527 0.082 0.000 0.298 306 F C 2.784 178.566 175.800 -0.029 0.000 1.113 306 F CA 3.328 61.309 58.000 -0.033 0.000 1.214 306 F CB -0.325 38.647 39.000 -0.047 0.000 0.978 306 F HN 0.482 nan 8.300 nan 0.000 0.474 307 V N -1.807 118.158 119.914 0.084 0.000 3.078 307 V HA -0.174 3.994 4.120 0.080 0.000 0.265 307 V C 1.272 177.311 176.094 -0.090 0.000 1.122 307 V CA 2.086 64.374 62.300 -0.021 0.000 1.141 307 V CB -1.503 30.363 31.823 0.071 0.000 0.735 307 V HN 0.439 nan 8.190 nan 0.000 0.498 308 N N 0.207 118.858 118.700 -0.081 0.000 2.412 308 N HA 0.280 5.068 4.740 0.080 0.000 0.184 308 N C 0.317 175.759 175.510 -0.114 0.000 1.101 308 N CA -0.108 52.898 53.050 -0.075 0.000 0.881 308 N CB 0.020 38.481 38.487 -0.043 0.000 0.969 308 N HN 0.462 nan 8.380 nan 0.000 0.459 309 L N 0.486 121.591 121.223 -0.197 0.000 2.439 309 L HA 0.114 4.502 4.340 0.080 0.000 0.261 309 L C 0.713 177.470 176.870 -0.188 0.000 1.153 309 L CA -0.663 54.053 54.840 -0.207 0.000 0.808 309 L CB 0.430 42.304 42.059 -0.308 0.000 1.126 309 L HN 0.132 nan 8.230 nan 0.000 0.460 310 D N 1.189 121.507 120.400 -0.137 0.000 2.586 310 D HA -0.105 4.583 4.640 0.080 0.000 0.234 310 D C 0.926 177.148 176.300 -0.130 0.000 1.132 310 D CA -0.105 53.831 54.000 -0.106 0.000 0.860 310 D CB 0.982 41.735 40.800 -0.078 0.000 1.159 310 D HN 0.377 nan 8.370 nan 0.000 0.490 311 L N 6.139 127.299 121.223 -0.104 0.000 1.997 311 L HA -0.285 4.103 4.340 0.080 0.000 0.216 311 L C 1.931 178.751 176.870 -0.082 0.000 1.074 311 L CA 1.796 56.578 54.840 -0.097 0.000 0.763 311 L CB -0.881 41.142 42.059 -0.060 0.000 0.890 311 L HN 0.531 nan 8.230 nan 0.000 0.434 312 N N -0.201 118.464 118.700 -0.059 0.000 2.094 312 N HA -0.212 4.576 4.740 0.080 0.000 0.191 312 N C 1.452 176.937 175.510 -0.041 0.000 1.023 312 N CA 1.849 54.876 53.050 -0.038 0.000 0.857 312 N CB -0.426 38.045 38.487 -0.028 0.000 1.013 312 N HN 0.468 nan 8.380 nan 0.000 0.426 313 D N 1.010 121.368 120.400 -0.070 0.000 2.178 313 D HA -0.078 4.610 4.640 0.080 0.000 0.202 313 D C 2.013 178.258 176.300 -0.091 0.000 0.974 313 D CA 0.637 54.594 54.000 -0.070 0.000 0.841 313 D CB -0.212 40.533 40.800 -0.091 0.000 0.953 313 D HN 0.367 nan 8.370 nan 0.000 0.478 314 Q N 0.081 119.770 119.800 -0.185 0.000 2.061 314 Q HA -0.108 4.280 4.340 0.080 0.000 0.204 314 Q C 2.276 178.300 176.000 0.041 0.000 0.984 314 Q CA 0.910 56.571 55.803 -0.237 0.000 0.846 314 Q CB 0.031 28.565 28.738 -0.340 0.000 0.902 314 Q HN 0.155 nan 8.270 nan 0.000 0.421 315 V N 0.253 120.175 119.914 0.012 0.000 2.343 315 V HA -0.247 3.921 4.120 0.080 0.000 0.247 315 V C 2.158 178.285 176.094 0.055 0.000 1.051 315 V CA 2.089 64.410 62.300 0.036 0.000 1.036 315 V CB -0.627 31.201 31.823 0.009 0.000 0.654 315 V HN 0.438 nan 8.190 nan 0.000 0.451 316 T N 0.270 114.864 114.554 0.067 0.000 2.777 316 T HA -0.085 4.313 4.350 0.080 0.000 0.266 316 T C 1.870 176.686 174.700 0.193 0.000 1.040 316 T CA 1.355 63.539 62.100 0.140 0.000 1.141 316 T CB -0.236 68.698 68.868 0.109 0.000 0.868 316 T HN 0.290 nan 8.240 nan 0.000 0.444 317 L N 0.313 121.622 121.223 0.144 0.000 2.083 317 L HA -0.067 4.321 4.340 0.080 0.000 0.209 317 L C 2.330 179.292 176.870 0.153 0.000 1.083 317 L CA 0.684 55.625 54.840 0.169 0.000 0.752 317 L CB -0.485 41.716 42.059 0.237 0.000 0.899 317 L HN 0.230 nan 8.230 nan 0.000 0.433 318 L N 0.053 121.362 121.223 0.143 0.000 2.072 318 L HA -0.170 4.218 4.340 0.080 0.000 0.205 318 L C 2.520 179.377 176.870 -0.021 0.000 1.079 318 L CA 1.567 56.441 54.840 0.058 0.000 0.752 318 L CB -1.039 41.056 42.059 0.061 0.000 0.906 318 L HN 0.222 nan 8.230 nan 0.000 0.436 319 K N -1.025 119.356 120.400 -0.032 0.000 2.020 319 K HA -0.243 4.125 4.320 0.080 0.000 0.212 319 K C 2.161 178.583 176.600 -0.296 0.000 1.050 319 K CA 1.994 58.169 56.287 -0.186 0.000 0.929 319 K CB -0.266 32.091 32.500 -0.238 0.000 0.714 319 K HN 0.236 nan 8.250 nan 0.000 0.443 320 Y N -0.761 119.459 120.300 -0.134 0.000 2.475 320 Y HA 0.095 4.693 4.550 0.080 0.000 0.289 320 Y C 2.276 178.111 175.900 -0.109 0.000 1.121 320 Y CA 0.872 58.844 58.100 -0.214 0.000 1.257 320 Y CB 0.132 38.419 38.460 -0.288 0.000 1.026 320 Y HN 0.239 nan 8.280 nan 0.000 0.555 321 G N -1.120 107.716 108.800 0.060 0.000 2.539 321 G HA2 -0.087 3.921 3.960 0.080 0.000 0.215 321 G HA3 -0.087 3.921 3.960 0.080 0.000 0.215 321 G C 1.693 176.559 174.900 -0.056 0.000 1.141 321 G CA 0.544 45.655 45.100 0.019 0.000 0.806 321 G HN 0.192 nan 8.290 nan 0.000 0.533 322 V N 0.938 120.786 119.914 -0.110 0.000 2.252 322 V HA -0.278 3.890 4.120 0.080 0.000 0.249 322 V C 2.512 178.381 176.094 -0.376 0.000 1.056 322 V CA 2.450 64.607 62.300 -0.239 0.000 1.022 322 V CB -0.675 30.963 31.823 -0.309 0.000 0.641 322 V HN 0.487 nan 8.190 nan 0.000 0.445 323 H N -0.368 118.534 119.070 -0.280 0.000 2.389 323 H HA -0.092 4.512 4.556 0.079 0.000 0.299 323 H C 2.341 177.350 175.328 -0.531 0.000 1.081 323 H CA 1.560 57.318 56.048 -0.485 0.000 1.345 323 H CB -0.036 29.543 29.762 -0.306 0.000 1.393 323 H HN 0.519 nan 8.280 nan 0.000 0.520 324 E N 0.235 120.376 120.200 -0.098 0.000 2.085 324 E HA -0.165 4.232 4.350 0.080 0.000 0.194 324 E C 1.935 178.453 176.600 -0.138 0.000 0.994 324 E CA 1.217 57.587 56.400 -0.051 0.000 0.801 324 E CB -0.044 29.671 29.700 0.024 0.000 0.743 324 E HN 0.496 nan 8.360 nan 0.000 0.453 325 I N 0.643 121.104 120.570 -0.181 0.000 2.353 325 I HA -0.226 3.992 4.170 0.080 0.000 0.248 325 I C 2.286 178.255 176.117 -0.246 0.000 1.119 325 I CA 0.766 61.957 61.300 -0.182 0.000 1.417 325 I CB -0.097 37.812 38.000 -0.152 0.000 1.078 325 I HN 0.091 nan 8.210 nan 0.000 0.421 326 I N -0.117 120.228 120.570 -0.375 0.000 2.226 326 I HA -0.323 3.895 4.170 0.080 0.000 0.245 326 I C 2.285 178.242 176.117 -0.267 0.000 1.100 326 I CA 1.581 62.641 61.300 -0.399 0.000 1.374 326 I CB -0.310 37.341 38.000 -0.583 0.000 1.057 326 I HN 0.181 nan 8.210 nan 0.000 0.413 327 Y N 0.296 120.518 120.300 -0.130 0.000 2.373 327 Y HA -0.123 4.473 4.550 0.076 0.000 0.293 327 Y C 2.803 178.677 175.900 -0.043 0.000 1.129 327 Y CA 0.765 58.791 58.100 -0.123 0.000 1.226 327 Y CB -1.536 36.785 38.460 -0.232 0.000 1.000 327 Y HN 0.103 nan 8.280 nan 0.000 0.549 328 T N -0.022 114.551 114.554 0.031 0.000 2.737 328 T HA -0.169 4.229 4.350 0.080 0.000 0.265 328 T C 1.998 176.653 174.700 -0.076 0.000 1.038 328 T CA 1.555 63.613 62.100 -0.070 0.000 1.144 328 T CB -0.270 68.593 68.868 -0.009 0.000 0.866 328 T HN 0.262 nan 8.240 nan 0.000 0.434 329 M N 0.276 119.831 119.600 -0.074 0.000 2.254 329 M HA 0.086 4.614 4.480 0.080 0.000 0.265 329 M C 2.205 178.482 176.300 -0.038 0.000 1.066 329 M CA 0.790 56.036 55.300 -0.089 0.000 1.123 329 M CB -0.384 32.065 32.600 -0.252 0.000 1.388 329 M HN 0.152 nan 8.290 nan 0.000 0.425 330 L N 1.003 122.218 121.223 -0.013 0.000 2.127 330 L HA -0.106 4.282 4.340 0.080 0.000 0.211 330 L C 2.510 179.397 176.870 0.027 0.000 1.089 330 L CA 1.863 56.711 54.840 0.013 0.000 0.757 330 L CB -0.662 41.432 42.059 0.059 0.000 0.899 330 L HN 0.207 nan 8.230 nan 0.000 0.434 331 A N -1.596 121.255 122.820 0.052 0.000 1.933 331 A HA -0.187 4.181 4.320 0.080 0.000 0.218 331 A C 2.384 180.031 177.584 0.105 0.000 1.175 331 A CA 1.843 53.919 52.037 0.065 0.000 0.628 331 A CB -0.866 18.142 19.000 0.014 0.000 0.814 331 A HN 0.514 nan 8.150 nan 0.000 0.444 332 S N -0.249 115.514 115.700 0.105 0.000 2.419 332 S HA -0.050 4.467 4.470 0.080 0.000 0.235 332 S C 1.402 176.070 174.600 0.113 0.000 1.019 332 S CA 1.273 59.545 58.200 0.119 0.000 0.982 332 S CB -0.319 62.944 63.200 0.106 0.000 0.789 332 S HN 0.549 nan 8.310 nan 0.000 0.490 333 L N 0.119 121.402 121.223 0.100 0.000 2.592 333 L HA 0.300 4.688 4.340 0.080 0.000 0.227 333 L C 0.193 177.173 176.870 0.184 0.000 1.127 333 L CA 0.084 55.001 54.840 0.128 0.000 0.884 333 L CB -0.320 41.797 42.059 0.097 0.000 1.065 333 L HN 0.245 nan 8.230 nan 0.000 0.457 334 M N 0.066 119.773 119.600 0.178 0.000 2.664 334 M HA 0.363 4.891 4.480 0.080 0.000 0.314 334 M C -0.423 176.049 176.300 0.287 0.000 1.200 334 M CA -0.307 55.155 55.300 0.271 0.000 0.916 334 M CB 2.223 34.949 32.600 0.211 0.000 1.717 334 M HN 0.098 nan 8.290 nan 0.000 0.470 335 N N -0.454 118.465 118.700 0.364 0.000 3.229 335 N HA 0.456 5.244 4.740 0.080 0.000 0.315 335 N C -0.309 175.350 175.510 0.249 0.000 1.520 335 N CA -0.883 52.323 53.050 0.260 0.000 0.769 335 N CB 1.581 40.193 38.487 0.208 0.000 1.766 335 N HN 0.400 nan 8.380 nan 0.000 0.618 336 K N -0.398 120.089 120.400 0.144 0.000 2.152 336 K HA -0.057 4.311 4.320 0.080 0.000 0.206 336 K C 0.307 176.884 176.600 -0.040 0.000 1.048 336 K CA 1.677 57.998 56.287 0.058 0.000 0.933 336 K CB -0.048 32.474 32.500 0.037 0.000 0.721 336 K HN 0.419 nan 8.250 nan 0.000 0.447 337 D N -1.074 119.362 120.400 0.060 0.000 2.360 337 D HA 0.140 4.828 4.640 0.080 0.000 0.210 337 D C 0.712 177.013 176.300 0.002 0.000 1.047 337 D CA 0.519 54.543 54.000 0.039 0.000 0.854 337 D CB 1.135 42.026 40.800 0.152 0.000 0.936 337 D HN 0.294 nan 8.370 nan 0.000 0.514 338 G N -0.416 108.421 108.800 0.061 0.000 2.325 338 G HA2 0.373 4.381 3.960 0.080 0.000 0.295 338 G HA3 0.373 4.381 3.960 0.080 0.000 0.295 338 G C -2.071 172.901 174.900 0.120 0.000 1.274 338 G CA -0.261 44.691 45.100 -0.246 0.000 0.857 338 G HN 0.065 nan 8.290 nan 0.000 0.499 339 V N -0.137 119.629 119.914 -0.247 0.000 2.971 339 V HA 0.744 4.912 4.120 0.080 0.000 0.309 339 V C -0.724 175.390 176.094 0.034 0.000 1.130 339 V CA -0.902 61.437 62.300 0.065 0.000 0.964 339 V CB 1.714 33.568 31.823 0.052 0.000 1.029 339 V HN 0.820 nan 8.190 nan 0.000 0.427 340 L N 6.498 127.865 121.223 0.240 0.000 2.371 340 L HA 0.589 4.977 4.340 0.080 0.000 0.272 340 L C 0.067 177.027 176.870 0.150 0.000 1.124 340 L CA -0.163 54.835 54.840 0.263 0.000 0.816 340 L CB 1.213 43.418 42.059 0.243 0.000 1.129 340 L HN 0.739 nan 8.230 nan 0.000 0.448 341 I N -2.016 118.643 120.570 0.148 0.000 3.174 341 I HA 0.506 4.724 4.170 0.080 0.000 0.313 341 I C -0.113 176.071 176.117 0.111 0.000 1.155 341 I CA -0.915 60.454 61.300 0.114 0.000 0.977 341 I CB 2.186 40.250 38.000 0.106 0.000 1.248 341 I HN 0.562 nan 8.210 nan 0.000 0.453 342 S N 2.183 117.938 115.700 0.092 0.000 3.527 342 S HA -0.171 4.347 4.470 0.080 0.000 0.409 342 S C 0.438 175.085 174.600 0.080 0.000 0.900 342 S CA 1.311 59.556 58.200 0.074 0.000 1.320 342 S CB -1.578 61.656 63.200 0.057 0.000 0.915 342 S HN 1.000 nan 8.310 nan 0.000 0.575 343 E N -1.322 118.928 120.200 0.083 0.000 2.883 343 E HA -0.291 4.107 4.350 0.080 0.000 0.271 343 E C 1.008 177.657 176.600 0.081 0.000 1.049 343 E CA 1.077 57.522 56.400 0.075 0.000 0.817 343 E CB -1.760 27.979 29.700 0.065 0.000 1.407 343 E HN 1.783 nan 8.360 nan 0.000 0.434 344 G N -0.431 108.430 108.800 0.101 0.000 2.157 344 G HA2 -0.388 3.620 3.960 0.080 0.000 0.248 344 G HA3 -0.388 3.620 3.960 0.080 0.000 0.248 344 G C 0.570 175.543 174.900 0.122 0.000 0.979 344 G CA 0.524 45.694 45.100 0.117 0.000 0.650 344 G HN 0.399 nan 8.290 nan 0.000 0.529 345 Q N -0.285 119.584 119.800 0.115 0.000 2.311 345 Q HA 0.312 4.700 4.340 0.080 0.000 0.203 345 Q C 1.522 177.627 176.000 0.175 0.000 0.954 345 Q CA 0.877 56.753 55.803 0.121 0.000 0.885 345 Q CB 0.360 29.152 28.738 0.091 0.000 0.963 345 Q HN 0.666 nan 8.270 nan 0.000 0.471 346 G N -0.140 108.776 108.800 0.193 0.000 2.569 346 G HA2 0.533 4.541 3.960 0.080 0.000 0.300 346 G HA3 0.533 4.541 3.960 0.080 0.000 0.300 346 G C -1.955 173.120 174.900 0.291 0.000 1.269 346 G CA -0.526 44.724 45.100 0.250 0.000 0.959 346 G HN 0.090 nan 8.290 nan 0.000 0.478 347 F N 1.212 121.221 119.950 0.099 0.000 2.612 347 F HA 0.632 5.179 4.527 0.034 0.000 0.332 347 F C -0.397 175.455 175.800 0.087 0.000 1.167 347 F CA -1.076 56.978 58.000 0.089 0.000 0.970 347 F CB 2.057 41.091 39.000 0.057 0.000 1.234 347 F HN 0.412 nan 8.300 nan 0.000 0.453 348 M N 6.355 125.775 119.600 -0.299 0.000 2.180 348 M HA 0.321 4.849 4.480 0.080 0.000 0.350 348 M C -0.025 176.073 176.300 -0.337 0.000 1.125 348 M CA -0.474 54.727 55.300 -0.166 0.000 1.031 348 M CB 1.216 33.851 32.600 0.059 0.000 1.623 348 M HN 0.773 nan 8.290 nan 0.000 0.451 349 T N 1.655 116.124 114.554 -0.142 0.000 2.918 349 T HA 0.191 4.589 4.350 0.080 0.000 0.302 349 T C 0.953 175.657 174.700 0.007 0.000 1.045 349 T CA -0.310 61.735 62.100 -0.092 0.000 1.114 349 T CB 1.009 69.921 68.868 0.073 0.000 0.965 349 T HN 0.960 nan 8.240 nan 0.000 0.540 350 R N 1.538 121.918 120.500 -0.200 0.000 2.081 350 R HA -0.126 4.262 4.340 0.080 0.000 0.235 350 R C 2.314 178.544 176.300 -0.117 0.000 1.131 350 R CA 1.935 57.793 56.100 -0.403 0.000 0.960 350 R CB -0.355 29.355 30.300 -0.984 0.000 0.856 350 R HN 0.957 nan 8.270 nan 0.000 0.436 351 E N -0.376 119.795 120.200 -0.049 0.000 2.038 351 E HA -0.258 4.140 4.350 0.080 0.000 0.195 351 E C 1.708 178.364 176.600 0.094 0.000 1.000 351 E CA 1.735 58.149 56.400 0.025 0.000 0.803 351 E CB -0.311 29.422 29.700 0.054 0.000 0.750 351 E HN 0.369 nan 8.360 nan 0.000 0.448 352 F N 1.238 121.196 119.950 0.012 0.000 2.063 352 F HA -0.251 4.328 4.527 0.086 0.000 0.298 352 F C 1.882 177.711 175.800 0.048 0.000 1.109 352 F CA 1.673 59.691 58.000 0.029 0.000 1.212 352 F CB -0.453 38.563 39.000 0.027 0.000 0.973 352 F HN 0.029 nan 8.300 nan 0.000 0.480 353 L N 0.286 121.444 121.223 -0.109 0.000 2.083 353 L HA -0.240 4.148 4.340 0.080 0.000 0.209 353 L C 2.592 179.406 176.870 -0.093 0.000 1.083 353 L CA 1.838 56.575 54.840 -0.172 0.000 0.752 353 L CB -0.736 41.403 42.059 0.135 0.000 0.899 353 L HN 0.153 nan 8.230 nan 0.000 0.433 354 K N -0.029 120.361 120.400 -0.016 0.000 2.362 354 K HA -0.129 4.239 4.320 0.080 0.000 0.200 354 K C 1.928 178.516 176.600 -0.019 0.000 1.046 354 K CA 1.319 57.613 56.287 0.012 0.000 0.952 354 K CB 0.074 32.584 32.500 0.017 0.000 0.753 354 K HN 0.349 nan 8.250 nan 0.000 0.466 355 S N -0.009 115.645 115.700 -0.077 0.000 2.605 355 S HA 0.147 4.665 4.470 0.080 0.000 0.217 355 S C 0.706 175.245 174.600 -0.102 0.000 0.958 355 S CA -0.560 57.601 58.200 -0.065 0.000 0.919 355 S CB -0.258 62.925 63.200 -0.028 0.000 0.780 355 S HN 0.110 nan 8.310 nan 0.000 0.507 356 L N 2.249 123.387 121.223 -0.142 0.000 2.474 356 L HA 0.267 4.655 4.340 0.080 0.000 0.259 356 L C 1.332 178.216 176.870 0.022 0.000 1.232 356 L CA -0.706 54.073 54.840 -0.103 0.000 0.821 356 L CB 0.328 42.349 42.059 -0.062 0.000 1.108 356 L HN 0.422 nan 8.230 nan 0.000 0.495 357 R N 0.748 121.284 120.500 0.060 0.000 2.783 357 R HA 0.189 4.577 4.340 0.080 0.000 0.276 357 R C 0.598 177.020 176.300 0.203 0.000 1.223 357 R CA -0.800 55.367 56.100 0.111 0.000 1.173 357 R CB 0.180 30.530 30.300 0.084 0.000 1.157 357 R HN 0.358 nan 8.270 nan 0.000 0.600 358 K N -0.493 120.001 120.400 0.157 0.000 2.557 358 K HA -0.238 4.130 4.320 0.080 0.000 0.101 358 K C -0.890 175.760 176.600 0.084 0.000 0.727 358 K CA 2.006 58.362 56.287 0.114 0.000 0.816 358 K CB -2.287 30.282 32.500 0.114 0.000 0.294 358 K HN 0.753 nan 8.250 nan 0.000 1.060 359 P HA 0.022 nan 4.420 nan 0.000 0.245 359 P C 1.492 178.841 177.300 0.081 0.000 1.206 359 P CA 0.897 63.967 63.100 -0.050 0.000 0.781 359 P CB -0.050 31.557 31.700 -0.156 0.000 0.994 360 F N 1.607 121.688 119.950 0.218 0.000 2.171 360 F HA -0.027 4.548 4.527 0.079 0.000 0.300 360 F C 2.669 178.603 175.800 0.224 0.000 1.090 360 F CA 1.822 59.967 58.000 0.241 0.000 1.293 360 F CB -1.673 37.364 39.000 0.063 0.000 1.013 360 F HN -0.007 nan 8.300 nan 0.000 0.486 361 G N -0.288 108.682 108.800 0.283 0.000 2.535 361 G HA2 -0.206 3.802 3.960 0.080 0.000 0.218 361 G HA3 -0.206 3.802 3.960 0.080 0.000 0.218 361 G C 0.201 175.182 174.900 0.135 0.000 1.122 361 G CA 1.155 46.345 45.100 0.150 0.000 0.769 361 G HN 0.472 nan 8.290 nan 0.000 0.549 362 D N -1.387 119.098 120.400 0.142 0.000 2.593 362 D HA 0.251 4.939 4.640 0.080 0.000 0.241 362 D C 0.963 177.290 176.300 0.044 0.000 1.257 362 D CA -0.590 53.450 54.000 0.066 0.000 0.828 362 D CB 0.093 40.880 40.800 -0.022 0.000 1.049 362 D HN 0.225 nan 8.370 nan 0.000 0.490 363 F N 0.621 120.595 119.950 0.040 0.000 2.187 363 F HA 0.021 4.595 4.527 0.079 0.000 0.295 363 F C 2.121 177.957 175.800 0.061 0.000 1.091 363 F CA 0.800 58.832 58.000 0.053 0.000 1.308 363 F CB 0.083 39.139 39.000 0.094 0.000 1.030 363 F HN -0.023 nan 8.300 nan 0.000 0.487 364 M N -0.700 119.068 119.600 0.280 0.000 2.334 364 M HA -0.071 4.457 4.480 0.080 0.000 0.266 364 M C 1.999 178.423 176.300 0.208 0.000 1.082 364 M CA 0.985 56.386 55.300 0.169 0.000 1.141 364 M CB -1.069 31.660 32.600 0.216 0.000 1.380 364 M HN 0.013 nan 8.290 nan 0.000 0.440 365 E N 1.025 121.382 120.200 0.261 0.000 2.114 365 E HA -0.169 4.229 4.350 0.080 0.000 0.199 365 E C -0.878 175.833 176.600 0.186 0.000 1.008 365 E CA 1.938 58.495 56.400 0.261 0.000 0.810 365 E CB -1.360 28.424 29.700 0.141 0.000 0.739 365 E HN 0.242 nan 8.360 nan 0.000 0.456 366 P HA -0.092 nan 4.420 nan 0.000 0.217 366 P C 0.755 178.083 177.300 0.047 0.000 1.150 366 P CA 1.662 64.782 63.100 0.033 0.000 0.832 366 P CB 0.077 31.745 31.700 -0.053 0.000 0.787 367 K N -1.664 118.723 120.400 -0.022 0.000 2.148 367 K HA -0.047 4.321 4.320 0.080 0.000 0.204 367 K C 1.705 178.323 176.600 0.031 0.000 1.050 367 K CA 1.193 57.440 56.287 -0.066 0.000 0.942 367 K CB -0.801 31.557 32.500 -0.238 0.000 0.724 367 K HN 0.079 nan 8.250 nan 0.000 0.446 368 F N 1.379 121.385 119.950 0.092 0.000 2.163 368 F HA -0.081 4.481 4.527 0.058 0.000 0.297 368 F C 1.973 177.825 175.800 0.087 0.000 1.094 368 F CA 1.203 59.255 58.000 0.087 0.000 1.290 368 F CB -0.292 38.747 39.000 0.064 0.000 1.017 368 F HN 0.055 nan 8.300 nan 0.000 0.483 369 E N -0.466 119.901 120.200 0.279 0.000 2.085 369 E HA -0.269 4.129 4.350 0.080 0.000 0.194 369 E C 2.023 178.734 176.600 0.185 0.000 0.994 369 E CA 1.676 58.188 56.400 0.188 0.000 0.801 369 E CB -0.467 29.321 29.700 0.146 0.000 0.743 369 E HN 0.403 nan 8.360 nan 0.000 0.453 370 F N 1.428 121.418 119.950 0.067 0.000 2.113 370 F HA -0.136 4.438 4.527 0.078 0.000 0.297 370 F C 2.183 178.052 175.800 0.115 0.000 1.103 370 F CA 1.413 59.451 58.000 0.063 0.000 1.248 370 F CB -0.591 38.407 39.000 -0.002 0.000 0.999 370 F HN -0.041 nan 8.300 nan 0.000 0.475 371 A N 0.346 123.144 122.820 -0.037 0.000 1.892 371 A HA -0.187 4.181 4.320 0.080 0.000 0.218 371 A C 2.362 179.930 177.584 -0.026 0.000 1.188 371 A CA 2.402 54.388 52.037 -0.086 0.000 0.631 371 A CB -1.531 17.515 19.000 0.077 0.000 0.822 371 A HN 0.319 nan 8.150 nan 0.000 0.447 372 V N 0.058 120.005 119.914 0.056 0.000 2.287 372 V HA -0.328 3.840 4.120 0.080 0.000 0.248 372 V C 2.514 178.602 176.094 -0.010 0.000 1.053 372 V CA 2.577 64.908 62.300 0.051 0.000 1.027 372 V CB -0.696 31.174 31.823 0.078 0.000 0.646 372 V HN 0.588 nan 8.190 nan 0.000 0.447 373 K N -1.123 119.256 120.400 -0.035 0.000 2.097 373 K HA -0.160 4.208 4.320 0.080 0.000 0.205 373 K C 2.065 178.593 176.600 -0.119 0.000 1.050 373 K CA 1.687 57.940 56.287 -0.057 0.000 0.938 373 K CB -0.299 32.191 32.500 -0.017 0.000 0.718 373 K HN 0.432 nan 8.250 nan 0.000 0.442 374 F N 2.285 121.989 119.950 -0.409 0.000 2.163 374 F HA -0.110 4.462 4.527 0.076 0.000 0.297 374 F C 1.491 177.139 175.800 -0.253 0.000 1.094 374 F CA 1.466 59.200 58.000 -0.443 0.000 1.290 374 F CB -0.163 38.355 39.000 -0.803 0.000 1.017 374 F HN 0.042 nan 8.300 nan 0.000 0.483 375 N N -0.090 118.581 118.700 -0.050 0.000 2.381 375 N HA -0.110 4.678 4.740 0.080 0.000 0.182 375 N C 1.753 177.197 175.510 -0.110 0.000 1.025 375 N CA 0.560 53.579 53.050 -0.052 0.000 0.888 375 N CB -0.223 38.286 38.487 0.038 0.000 0.965 375 N HN 0.324 nan 8.380 nan 0.000 0.438 376 A N 0.664 123.410 122.820 -0.122 0.000 2.172 376 A HA 0.002 4.370 4.320 0.080 0.000 0.216 376 A C 1.850 179.339 177.584 -0.158 0.000 1.154 376 A CA 0.630 52.603 52.037 -0.106 0.000 0.701 376 A CB -0.289 18.663 19.000 -0.081 0.000 0.789 376 A HN 0.232 nan 8.150 nan 0.000 0.465 377 L N -1.106 119.955 121.223 -0.270 0.000 2.554 377 L HA 0.027 4.415 4.340 0.080 0.000 0.226 377 L C 0.317 177.013 176.870 -0.290 0.000 1.137 377 L CA 0.267 54.908 54.840 -0.332 0.000 0.863 377 L CB -0.415 41.327 42.059 -0.529 0.000 0.985 377 L HN 0.453 nan 8.230 nan 0.000 0.451 378 E N 0.342 120.428 120.200 -0.191 0.000 2.360 378 E HA -0.228 4.170 4.350 0.080 0.000 0.238 378 E C -0.378 176.210 176.600 -0.020 0.000 1.186 378 E CA -0.035 56.325 56.400 -0.067 0.000 0.719 378 E CB -1.354 28.355 29.700 0.016 0.000 1.236 378 E HN 0.273 nan 8.360 nan 0.000 0.386 379 L N 1.193 122.323 121.223 -0.155 0.000 2.439 379 L HA 0.174 4.562 4.340 0.080 0.000 0.269 379 L C 0.842 177.745 176.870 0.055 0.000 1.179 379 L CA 0.396 55.183 54.840 -0.088 0.000 0.828 379 L CB 0.378 42.305 42.059 -0.220 0.000 1.106 379 L HN 0.128 nan 8.230 nan 0.000 0.467 380 D N -0.957 119.509 120.400 0.110 0.000 2.449 380 D HA 0.174 4.862 4.640 0.080 0.000 0.250 380 D C 0.293 176.636 176.300 0.071 0.000 1.050 380 D CA -0.643 53.409 54.000 0.087 0.000 1.024 380 D CB 0.576 41.411 40.800 0.058 0.000 1.218 380 D HN 0.388 nan 8.370 nan 0.000 0.566 381 D N -0.490 119.963 120.400 0.087 0.000 2.158 381 D HA -0.192 4.496 4.640 0.080 0.000 0.197 381 D C 1.870 178.117 176.300 -0.090 0.000 0.995 381 D CA 2.106 56.116 54.000 0.016 0.000 0.846 381 D CB -0.153 40.771 40.800 0.206 0.000 0.941 381 D HN 0.519 nan 8.370 nan 0.000 0.456 382 S N 0.542 116.266 115.700 0.040 0.000 2.406 382 S HA -0.119 4.399 4.470 0.080 0.000 0.228 382 S C 1.484 176.095 174.600 0.017 0.000 1.020 382 S CA 0.761 58.973 58.200 0.020 0.000 0.965 382 S CB 0.011 63.079 63.200 -0.220 0.000 0.798 382 S HN 0.075 nan 8.310 nan 0.000 0.488 383 D N 2.129 122.552 120.400 0.038 0.000 2.123 383 D HA 0.036 4.724 4.640 0.080 0.000 0.200 383 D C 2.056 178.423 176.300 0.111 0.000 0.976 383 D CA 0.910 54.961 54.000 0.085 0.000 0.831 383 D CB -0.423 40.430 40.800 0.088 0.000 0.974 383 D HN 0.373 nan 8.370 nan 0.000 0.469 384 L N 1.039 122.304 121.223 0.069 0.000 2.083 384 L HA -0.139 4.249 4.340 0.080 0.000 0.209 384 L C 2.632 179.555 176.870 0.087 0.000 1.083 384 L CA 0.974 55.904 54.840 0.150 0.000 0.752 384 L CB -0.469 41.674 42.059 0.139 0.000 0.899 384 L HN -0.031 nan 8.230 nan 0.000 0.433 385 A N 0.512 123.210 122.820 -0.204 0.000 1.917 385 A HA -0.213 4.155 4.320 0.080 0.000 0.219 385 A C 2.186 179.916 177.584 0.244 0.000 1.182 385 A CA 1.836 53.822 52.037 -0.085 0.000 0.633 385 A CB -0.659 18.252 19.000 -0.148 0.000 0.819 385 A HN 0.415 nan 8.150 nan 0.000 0.448 386 I N -2.428 118.271 120.570 0.216 0.000 2.277 386 I HA -0.126 4.092 4.170 0.080 0.000 0.243 386 I C 2.319 178.607 176.117 0.285 0.000 1.094 386 I CA 1.157 62.608 61.300 0.250 0.000 1.393 386 I CB -0.480 37.651 38.000 0.218 0.000 1.078 386 I HN 0.359 nan 8.210 nan 0.000 0.417 387 F N 2.241 122.290 119.950 0.164 0.000 2.120 387 F HA -0.250 4.323 4.527 0.078 0.000 0.300 387 F C 2.268 178.175 175.800 0.178 0.000 1.095 387 F CA 1.584 59.687 58.000 0.172 0.000 1.249 387 F CB -0.399 38.713 39.000 0.187 0.000 0.995 387 F HN -0.079 nan 8.300 nan 0.000 0.480 388 I N -0.043 120.568 120.570 0.070 0.000 2.226 388 I HA -0.304 3.914 4.170 0.080 0.000 0.245 388 I C 2.642 178.801 176.117 0.069 0.000 1.100 388 I CA 1.214 62.512 61.300 -0.003 0.000 1.374 388 I CB -0.905 37.187 38.000 0.154 0.000 1.057 388 I HN 0.224 nan 8.210 nan 0.000 0.413 389 A N 0.257 123.200 122.820 0.205 0.000 1.972 389 A HA -0.128 4.240 4.320 0.080 0.000 0.219 389 A C 2.385 179.999 177.584 0.050 0.000 1.169 389 A CA 1.467 53.585 52.037 0.135 0.000 0.635 389 A CB -0.798 18.292 19.000 0.149 0.000 0.810 389 A HN 0.260 nan 8.150 nan 0.000 0.446 390 V N 0.121 120.054 119.914 0.030 0.000 2.427 390 V HA -0.229 3.939 4.120 0.080 0.000 0.248 390 V C 2.353 178.408 176.094 -0.064 0.000 1.051 390 V CA 1.786 64.095 62.300 0.014 0.000 1.048 390 V CB -0.616 31.247 31.823 0.067 0.000 0.666 390 V HN 0.572 nan 8.190 nan 0.000 0.456 391 I N -0.386 120.070 120.570 -0.190 0.000 2.252 391 I HA -0.224 3.994 4.170 0.080 0.000 0.245 391 I C 2.287 178.372 176.117 -0.054 0.000 1.102 391 I CA 1.693 62.887 61.300 -0.177 0.000 1.385 391 I CB -0.271 37.555 38.000 -0.289 0.000 1.064 391 I HN 0.230 nan 8.210 nan 0.000 0.414 392 I N 0.480 121.032 120.570 -0.030 0.000 2.163 392 I HA -0.255 3.963 4.170 0.080 0.000 0.243 392 I C 1.259 177.418 176.117 0.071 0.000 1.085 392 I CA 1.039 62.347 61.300 0.014 0.000 1.347 392 I CB -0.186 37.792 38.000 -0.036 0.000 1.044 392 I HN 0.155 nan 8.210 nan 0.000 0.408 393 L N 1.960 123.225 121.223 0.069 0.000 2.821 393 L HA 0.117 4.505 4.340 0.080 0.000 0.239 393 L C 0.128 177.033 176.870 0.058 0.000 1.391 393 L CA 0.555 55.452 54.840 0.094 0.000 1.231 393 L CB -1.278 40.840 42.059 0.098 0.000 1.598 393 L HN 0.088 nan 8.230 nan 0.000 0.428 394 S N 0.269 115.996 115.700 0.044 0.000 2.411 394 S HA 0.301 4.819 4.470 0.080 0.000 0.294 394 S C 1.365 175.969 174.600 0.007 0.000 1.115 394 S CA -0.422 57.793 58.200 0.024 0.000 1.071 394 S CB 1.463 64.673 63.200 0.017 0.000 0.967 394 S HN 0.604 nan 8.310 nan 0.000 0.488 395 G N 1.786 110.591 108.800 0.008 0.000 3.061 395 G HA2 -0.040 3.968 3.960 0.080 0.000 0.208 395 G HA3 -0.040 3.968 3.960 0.080 0.000 0.208 395 G C 0.527 175.411 174.900 -0.027 0.000 1.175 395 G CA -0.112 44.983 45.100 -0.007 0.000 0.812 395 G HN 0.760 nan 8.290 nan 0.000 0.523 396 D N -0.540 119.838 120.400 -0.037 0.000 2.462 396 D HA 0.076 4.764 4.640 0.080 0.000 0.221 396 D C 0.457 176.683 176.300 -0.124 0.000 1.173 396 D CA -0.548 53.419 54.000 -0.054 0.000 0.831 396 D CB 0.243 41.031 40.800 -0.021 0.000 1.001 396 D HN -0.106 nan 8.370 nan 0.000 0.499 397 R N 1.629 122.018 120.500 -0.185 0.000 2.438 397 R HA 0.348 4.736 4.340 0.080 0.000 0.287 397 R C -2.381 173.666 176.300 -0.422 0.000 1.077 397 R CA -1.992 53.855 56.100 -0.423 0.000 1.034 397 R CB -0.329 29.736 30.300 -0.393 0.000 0.993 397 R HN 0.093 nan 8.270 nan 0.000 0.459 398 P HA 0.044 nan 4.420 nan 0.000 0.266 398 P C 0.672 177.864 177.300 -0.179 0.000 1.195 398 P CA 0.677 63.597 63.100 -0.299 0.000 0.768 398 P CB 0.549 32.107 31.700 -0.237 0.000 0.838 399 G N 1.672 110.428 108.800 -0.073 0.000 2.176 399 G HA2 -0.249 3.759 3.960 0.080 0.000 0.253 399 G HA3 -0.249 3.759 3.960 0.080 0.000 0.253 399 G C 0.045 174.930 174.900 -0.026 0.000 0.979 399 G CA -0.435 44.652 45.100 -0.021 0.000 0.641 399 G HN 0.466 nan 8.290 nan 0.000 0.530 400 L N 0.670 121.861 121.223 -0.053 0.000 2.490 400 L HA 0.248 4.636 4.340 0.080 0.000 0.274 400 L C 2.065 178.916 176.870 -0.032 0.000 1.201 400 L CA -0.323 54.492 54.840 -0.042 0.000 0.869 400 L CB 0.649 42.676 42.059 -0.054 0.000 1.123 400 L HN 0.128 nan 8.230 nan 0.000 0.484 401 L N 2.434 123.639 121.223 -0.030 0.000 2.168 401 L HA 0.073 4.461 4.340 0.080 0.000 0.203 401 L C 0.386 177.240 176.870 -0.027 0.000 1.078 401 L CA 0.712 55.536 54.840 -0.026 0.000 0.780 401 L CB -0.074 41.969 42.059 -0.027 0.000 0.939 401 L HN 0.651 nan 8.230 nan 0.000 0.451 402 N N -0.243 118.438 118.700 -0.033 0.000 2.623 402 N HA 0.166 4.954 4.740 0.080 0.000 0.256 402 N C 0.633 176.126 175.510 -0.028 0.000 1.045 402 N CA -0.050 52.983 53.050 -0.029 0.000 0.863 402 N CB 2.399 40.866 38.487 -0.033 0.000 1.182 402 N HN -0.199 nan 8.380 nan 0.000 0.523 403 V N 2.105 122.006 119.914 -0.022 0.000 2.358 403 V HA -0.203 3.965 4.120 0.080 0.000 0.246 403 V C 2.501 178.589 176.094 -0.009 0.000 1.047 403 V CA 1.583 63.873 62.300 -0.017 0.000 1.035 403 V CB -0.162 31.651 31.823 -0.015 0.000 0.658 403 V HN 0.592 nan 8.190 nan 0.000 0.452 404 K N 0.102 120.497 120.400 -0.008 0.000 2.044 404 K HA -0.210 4.158 4.320 0.080 0.000 0.210 404 K C -0.098 176.502 176.600 -0.001 0.000 1.049 404 K CA 2.080 58.365 56.287 -0.003 0.000 0.927 404 K CB -1.134 31.364 32.500 -0.003 0.000 0.713 404 K HN 0.393 nan 8.250 nan 0.000 0.443 405 P HA -0.160 nan 4.420 nan 0.000 0.215 405 P C 1.284 178.585 177.300 0.001 0.000 1.157 405 P CA 1.399 64.494 63.100 -0.009 0.000 0.868 405 P CB -0.006 31.680 31.700 -0.024 0.000 0.788 406 I N -0.458 120.111 120.570 -0.001 0.000 2.226 406 I HA -0.241 3.977 4.170 0.080 0.000 0.245 406 I C 2.244 178.379 176.117 0.030 0.000 1.100 406 I CA 1.612 62.922 61.300 0.017 0.000 1.374 406 I CB -0.695 37.311 38.000 0.010 0.000 1.057 406 I HN 0.023 nan 8.210 nan 0.000 0.413 407 E N 0.610 120.823 120.200 0.022 0.000 2.150 407 E HA -0.200 4.197 4.350 0.080 0.000 0.193 407 E C 1.663 178.283 176.600 0.034 0.000 0.985 407 E CA 1.013 57.431 56.400 0.029 0.000 0.814 407 E CB -0.034 29.679 29.700 0.022 0.000 0.752 407 E HN 0.465 nan 8.360 nan 0.000 0.466 408 D N 0.781 121.197 120.400 0.027 0.000 2.097 408 D HA -0.119 4.569 4.640 0.080 0.000 0.197 408 D C 2.025 178.346 176.300 0.035 0.000 0.984 408 D CA 0.847 54.864 54.000 0.027 0.000 0.826 408 D CB -0.133 40.677 40.800 0.017 0.000 0.973 408 D HN 0.183 nan 8.370 nan 0.000 0.460 409 I N 0.836 121.429 120.570 0.038 0.000 2.179 409 I HA -0.268 3.950 4.170 0.080 0.000 0.242 409 I C 2.641 178.795 176.117 0.062 0.000 1.088 409 I CA 0.989 62.318 61.300 0.049 0.000 1.357 409 I CB -0.280 37.755 38.000 0.059 0.000 1.051 409 I HN 0.009 nan 8.210 nan 0.000 0.409 410 Q N 0.828 120.667 119.800 0.065 0.000 2.181 410 Q HA -0.264 4.124 4.340 0.080 0.000 0.205 410 Q C 1.603 177.656 176.000 0.088 0.000 0.980 410 Q CA 1.849 57.698 55.803 0.077 0.000 0.862 410 Q CB 0.025 28.804 28.738 0.069 0.000 0.905 410 Q HN 0.441 nan 8.270 nan 0.000 0.429 411 D N 0.196 120.640 120.400 0.074 0.000 2.144 411 D HA -0.121 4.567 4.640 0.080 0.000 0.199 411 D C 1.538 177.883 176.300 0.075 0.000 0.984 411 D CA 0.801 54.848 54.000 0.078 0.000 0.834 411 D CB -0.227 40.608 40.800 0.059 0.000 0.955 411 D HN 0.297 nan 8.370 nan 0.000 0.465 412 N N 0.265 119.002 118.700 0.063 0.000 2.142 412 N HA -0.057 4.731 4.740 0.080 0.000 0.186 412 N C 2.067 177.621 175.510 0.073 0.000 1.023 412 N CA 0.374 53.457 53.050 0.055 0.000 0.852 412 N CB -0.294 38.218 38.487 0.043 0.000 0.998 412 N HN 0.250 nan 8.380 nan 0.000 0.424 413 L N 0.605 121.883 121.223 0.091 0.000 2.083 413 L HA -0.092 4.296 4.340 0.080 0.000 0.209 413 L C 2.200 179.164 176.870 0.156 0.000 1.083 413 L CA 0.715 55.626 54.840 0.118 0.000 0.752 413 L CB -0.390 41.741 42.059 0.119 0.000 0.899 413 L HN 0.104 nan 8.230 nan 0.000 0.433 414 L N -0.937 120.391 121.223 0.175 0.000 2.056 414 L HA -0.210 4.178 4.340 0.080 0.000 0.207 414 L C 2.712 179.671 176.870 0.149 0.000 1.078 414 L CA 1.226 56.231 54.840 0.274 0.000 0.749 414 L CB -0.467 41.779 42.059 0.312 0.000 0.901 414 L HN 0.307 nan 8.230 nan 0.000 0.433 415 Q N -0.328 119.512 119.800 0.066 0.000 2.124 415 Q HA -0.193 4.195 4.340 0.080 0.000 0.202 415 Q C 2.425 178.409 176.000 -0.026 0.000 0.977 415 Q CA 1.574 57.364 55.803 -0.022 0.000 0.850 415 Q CB -0.241 28.496 28.738 -0.002 0.000 0.901 415 Q HN 0.570 nan 8.270 nan 0.000 0.429 416 A N 0.751 123.591 122.820 0.033 0.000 1.930 416 A HA -0.150 4.218 4.320 0.080 0.000 0.217 416 A C 2.009 179.627 177.584 0.056 0.000 1.175 416 A CA 1.012 53.076 52.037 0.044 0.000 0.627 416 A CB -0.457 18.588 19.000 0.076 0.000 0.815 416 A HN 0.342 nan 8.150 nan 0.000 0.443 417 L N -0.058 121.230 121.223 0.109 0.000 2.109 417 L HA -0.055 4.333 4.340 0.080 0.000 0.207 417 L C 2.149 179.053 176.870 0.056 0.000 1.086 417 L CA 2.425 57.366 54.840 0.168 0.000 0.760 417 L CB -0.548 41.718 42.059 0.345 0.000 0.910 417 L HN 0.573 nan 8.230 nan 0.000 0.437 418 E N -0.678 119.408 120.200 -0.190 0.000 2.031 418 E HA -0.270 4.128 4.350 0.080 0.000 0.193 418 E C 2.167 178.630 176.600 -0.228 0.000 0.994 418 E CA 1.607 57.675 56.400 -0.555 0.000 0.800 418 E CB -0.243 28.950 29.700 -0.844 0.000 0.752 418 E HN 0.427 nan 8.360 nan 0.000 0.447 419 L N 1.336 122.477 121.223 -0.136 0.000 2.083 419 L HA -0.205 4.183 4.340 0.080 0.000 0.209 419 L C 2.438 179.291 176.870 -0.028 0.000 1.083 419 L CA 1.996 56.793 54.840 -0.071 0.000 0.752 419 L CB -0.737 41.295 42.059 -0.046 0.000 0.899 419 L HN 0.158 nan 8.230 nan 0.000 0.433 420 Q N -0.359 119.442 119.800 0.001 0.000 2.061 420 Q HA -0.202 4.186 4.340 0.080 0.000 0.204 420 Q C 2.111 178.146 176.000 0.059 0.000 0.984 420 Q CA 2.313 58.135 55.803 0.031 0.000 0.846 420 Q CB -0.542 28.232 28.738 0.061 0.000 0.902 420 Q HN 0.609 nan 8.270 nan 0.000 0.421 421 L N -0.079 121.186 121.223 0.071 0.000 2.083 421 L HA -0.169 4.219 4.340 0.080 0.000 0.209 421 L C 2.466 179.389 176.870 0.089 0.000 1.083 421 L CA 1.498 56.406 54.840 0.113 0.000 0.752 421 L CB -0.426 41.679 42.059 0.077 0.000 0.899 421 L HN 0.214 nan 8.230 nan 0.000 0.433 422 K N 0.124 120.536 120.400 0.020 0.000 2.057 422 K HA -0.149 4.219 4.320 0.080 0.000 0.207 422 K C 2.109 178.714 176.600 0.010 0.000 1.049 422 K CA 1.208 57.499 56.287 0.006 0.000 0.931 422 K CB -0.150 32.331 32.500 -0.030 0.000 0.714 422 K HN 0.240 nan 8.250 nan 0.000 0.440 423 L N 0.548 121.772 121.223 0.000 0.000 2.072 423 L HA -0.137 4.251 4.340 0.080 0.000 0.205 423 L C 2.230 179.079 176.870 -0.035 0.000 1.079 423 L CA 1.116 55.946 54.840 -0.017 0.000 0.752 423 L CB -0.316 41.729 42.059 -0.023 0.000 0.906 423 L HN 0.310 nan 8.230 nan 0.000 0.436 424 N N -1.314 117.371 118.700 -0.025 0.000 2.376 424 N HA -0.084 4.704 4.740 0.080 0.000 0.177 424 N C -0.110 175.215 175.510 -0.308 0.000 1.024 424 N CA 0.325 53.290 53.050 -0.141 0.000 0.893 424 N CB 0.334 38.758 38.487 -0.105 0.000 0.980 424 N HN 0.346 nan 8.380 nan 0.000 0.439 425 H N -0.742 118.308 119.070 -0.033 0.000 2.379 425 H HA 0.207 4.810 4.556 0.079 0.000 0.229 425 H C -1.785 173.526 175.328 -0.027 0.000 1.423 425 H CA -1.340 54.688 56.048 -0.033 0.000 1.375 425 H CB 1.372 31.111 29.762 -0.038 0.000 1.592 425 H HN 0.220 nan 8.280 nan 0.000 0.507 426 P HA -0.168 nan 4.420 nan 0.000 0.220 426 P C 0.790 178.103 177.300 0.022 0.000 1.148 426 P CA 1.228 64.341 63.100 0.021 0.000 0.803 426 P CB 0.726 32.423 31.700 -0.005 0.000 0.782 427 E N -0.003 120.213 120.200 0.027 0.000 2.400 427 E HA 0.024 4.422 4.350 0.080 0.000 0.195 427 E C 0.515 177.128 176.600 0.021 0.000 1.012 427 E CA -0.050 56.361 56.400 0.019 0.000 0.875 427 E CB 0.150 29.857 29.700 0.011 0.000 0.859 427 E HN 0.243 nan 8.360 nan 0.000 0.498 428 S N 1.343 117.065 115.700 0.037 0.000 2.422 428 S HA 0.205 4.723 4.470 0.080 0.000 0.283 428 S C 0.200 174.802 174.600 0.004 0.000 1.163 428 S CA -0.885 57.323 58.200 0.013 0.000 1.054 428 S CB 0.878 64.079 63.200 0.002 0.000 0.967 428 S HN 0.045 nan 8.310 nan 0.000 0.499 429 S N 3.379 119.077 115.700 -0.002 0.000 2.580 429 S HA 0.273 4.791 4.470 0.080 0.000 0.274 429 S C 0.351 174.952 174.600 0.001 0.000 1.329 429 S CA -0.805 57.397 58.200 0.003 0.000 1.036 429 S CB 0.366 63.567 63.200 0.003 0.000 0.919 429 S HN 0.741 nan 8.310 nan 0.000 0.515 430 Q N -0.617 119.195 119.800 0.019 0.000 2.437 430 Q HA -0.195 4.193 4.340 0.080 0.000 0.274 430 Q C 0.560 176.569 176.000 0.016 0.000 1.165 430 Q CA 0.516 56.338 55.803 0.031 0.000 0.925 430 Q CB -1.915 26.832 28.738 0.015 0.000 1.327 430 Q HN 0.807 nan 8.270 nan 0.000 0.505 431 L N -0.818 120.410 121.223 0.009 0.000 2.056 431 L HA -0.074 4.314 4.340 0.080 0.000 0.207 431 L C 1.848 178.720 176.870 0.003 0.000 1.078 431 L CA 2.043 56.854 54.840 -0.047 0.000 0.749 431 L CB -0.487 41.510 42.059 -0.103 0.000 0.901 431 L HN 0.347 nan 8.230 nan 0.000 0.433 432 F N 0.359 120.266 119.950 -0.072 0.000 2.069 432 F HA -0.215 4.360 4.527 0.080 0.000 0.298 432 F C 2.332 178.119 175.800 -0.021 0.000 1.113 432 F CA 1.636 59.613 58.000 -0.039 0.000 1.214 432 F CB -0.845 38.152 39.000 -0.004 0.000 0.978 432 F HN 0.142 nan 8.300 nan 0.000 0.474 433 A N 0.235 123.053 122.820 -0.005 0.000 1.877 433 A HA -0.232 4.136 4.320 0.080 0.000 0.216 433 A C 2.255 179.775 177.584 -0.106 0.000 1.186 433 A CA 2.011 53.992 52.037 -0.093 0.000 0.620 433 A CB -0.774 18.229 19.000 0.005 0.000 0.822 433 A HN 0.475 nan 8.150 nan 0.000 0.443 434 K N -1.004 119.347 120.400 -0.081 0.000 2.147 434 K HA -0.101 4.267 4.320 0.080 0.000 0.205 434 K C 1.846 178.368 176.600 -0.129 0.000 1.049 434 K CA 1.251 57.484 56.287 -0.090 0.000 0.936 434 K CB -0.276 32.163 32.500 -0.102 0.000 0.722 434 K HN 0.401 nan 8.250 nan 0.000 0.446 435 L N 1.094 122.200 121.223 -0.195 0.000 2.068 435 L HA -0.057 4.331 4.340 0.080 0.000 0.204 435 L C 1.773 178.562 176.870 -0.133 0.000 1.076 435 L CA 1.432 56.104 54.840 -0.280 0.000 0.753 435 L CB -0.346 41.484 42.059 -0.383 0.000 0.910 435 L HN 0.094 nan 8.230 nan 0.000 0.439 436 L N -0.669 120.463 121.223 -0.152 0.000 2.127 436 L HA -0.226 4.162 4.340 0.080 0.000 0.211 436 L C 2.596 179.496 176.870 0.050 0.000 1.089 436 L CA 1.311 56.128 54.840 -0.038 0.000 0.757 436 L CB -0.621 41.288 42.059 -0.249 0.000 0.899 436 L HN 0.393 nan 8.230 nan 0.000 0.434 437 Q N 0.599 120.405 119.800 0.010 0.000 2.135 437 Q HA -0.210 4.178 4.340 0.080 0.000 0.204 437 Q C 2.031 178.110 176.000 0.131 0.000 0.981 437 Q CA 1.554 57.388 55.803 0.051 0.000 0.856 437 Q CB -0.001 28.753 28.738 0.026 0.000 0.902 437 Q HN 0.149 nan 8.270 nan 0.000 0.425 438 K N -0.239 120.277 120.400 0.193 0.000 2.280 438 K HA -0.068 4.300 4.320 0.080 0.000 0.202 438 K C 1.849 178.668 176.600 0.365 0.000 1.047 438 K CA 1.101 57.603 56.287 0.357 0.000 0.942 438 K CB -0.241 32.571 32.500 0.520 0.000 0.739 438 K HN 0.441 nan 8.250 nan 0.000 0.457 439 M N 0.373 120.169 119.600 0.327 0.000 2.296 439 M HA -0.126 4.402 4.480 0.080 0.000 0.265 439 M C 2.104 178.488 176.300 0.140 0.000 1.064 439 M CA 1.832 57.281 55.300 0.248 0.000 1.109 439 M CB -0.497 32.226 32.600 0.206 0.000 1.396 439 M HN 0.210 nan 8.290 nan 0.000 0.430 440 T N -2.779 111.846 114.554 0.119 0.000 2.978 440 T HA -0.062 4.336 4.350 0.080 0.000 0.262 440 T C 1.283 176.014 174.700 0.052 0.000 1.063 440 T CA 1.097 63.239 62.100 0.070 0.000 1.140 440 T CB -0.287 68.614 68.868 0.056 0.000 0.886 440 T HN 0.168 nan 8.240 nan 0.000 0.470 441 D N 1.525 121.980 120.400 0.091 0.000 2.117 441 D HA -0.023 4.665 4.640 0.080 0.000 0.197 441 D C 2.076 178.341 176.300 -0.059 0.000 0.987 441 D CA 0.556 54.597 54.000 0.068 0.000 0.829 441 D CB -0.410 40.520 40.800 0.217 0.000 0.961 441 D HN 0.194 nan 8.370 nan 0.000 0.460 442 L N 0.996 122.174 121.223 -0.074 0.000 2.079 442 L HA -0.140 4.248 4.340 0.080 0.000 0.210 442 L C 2.291 179.120 176.870 -0.068 0.000 1.081 442 L CA 1.404 56.142 54.840 -0.169 0.000 0.752 442 L CB -0.843 41.181 42.059 -0.058 0.000 0.896 442 L HN 0.034 nan 8.230 nan 0.000 0.433 443 R N -0.553 119.930 120.500 -0.028 0.000 2.091 443 R HA -0.207 4.181 4.340 0.080 0.000 0.238 443 R C 2.112 178.311 176.300 -0.167 0.000 1.136 443 R CA 1.350 57.397 56.100 -0.089 0.000 0.959 443 R CB -0.672 29.575 30.300 -0.087 0.000 0.856 443 R HN 0.522 nan 8.270 nan 0.000 0.437 444 Q N 0.370 120.097 119.800 -0.122 0.000 2.119 444 Q HA -0.020 4.368 4.340 0.080 0.000 0.201 444 Q C 2.094 178.015 176.000 -0.131 0.000 0.972 444 Q CA 1.050 56.781 55.803 -0.121 0.000 0.847 444 Q CB -0.005 28.685 28.738 -0.079 0.000 0.903 444 Q HN 0.298 nan 8.270 nan 0.000 0.433 445 I N -0.528 119.944 120.570 -0.163 0.000 2.315 445 I HA -0.237 3.981 4.170 0.080 0.000 0.248 445 I C 2.034 178.073 176.117 -0.132 0.000 1.117 445 I CA 0.539 61.706 61.300 -0.223 0.000 1.404 445 I CB -0.063 37.688 38.000 -0.414 0.000 1.071 445 I HN 0.100 nan 8.210 nan 0.000 0.419 446 V N 0.871 120.785 119.914 0.000 0.000 2.270 446 V HA -0.288 3.880 4.120 0.080 0.000 0.245 446 V C 2.763 178.899 176.094 0.070 0.000 1.043 446 V CA 2.583 64.985 62.300 0.170 0.000 1.014 446 V CB -1.059 30.913 31.823 0.248 0.000 0.645 446 V HN 0.638 nan 8.190 nan 0.000 0.447 447 T N -0.942 113.558 114.554 -0.089 0.000 2.746 447 T HA -0.293 4.105 4.350 0.080 0.000 0.267 447 T C 1.770 176.415 174.700 -0.091 0.000 1.039 447 T CA 1.900 63.931 62.100 -0.114 0.000 1.142 447 T CB -0.489 68.259 68.868 -0.201 0.000 0.866 447 T HN 0.661 nan 8.240 nan 0.000 0.444 448 E N 0.441 120.580 120.200 -0.102 0.000 2.110 448 E HA -0.292 4.106 4.350 0.080 0.000 0.193 448 E C 2.194 178.700 176.600 -0.157 0.000 0.988 448 E CA 1.319 57.641 56.400 -0.131 0.000 0.804 448 E CB -0.383 29.238 29.700 -0.132 0.000 0.745 448 E HN 0.818 nan 8.360 nan 0.000 0.458 449 H N -0.358 118.600 119.070 -0.187 0.000 2.395 449 H HA -0.021 4.583 4.556 0.080 0.000 0.299 449 H C 1.908 177.144 175.328 -0.153 0.000 1.070 449 H CA 1.640 57.587 56.048 -0.170 0.000 1.356 449 H CB 0.008 29.752 29.762 -0.030 0.000 1.401 449 H HN 0.054 nan 8.280 nan 0.000 0.524 450 V N 0.799 120.653 119.914 -0.100 0.000 2.295 450 V HA -0.290 3.878 4.120 0.080 0.000 0.246 450 V C 2.215 178.154 176.094 -0.258 0.000 1.049 450 V CA 2.254 64.402 62.300 -0.254 0.000 1.024 450 V CB -0.503 31.238 31.823 -0.135 0.000 0.648 450 V HN 0.566 nan 8.190 nan 0.000 0.447 451 Q N -0.952 118.726 119.800 -0.203 0.000 2.170 451 Q HA -0.208 4.180 4.340 0.080 0.000 0.203 451 Q C 2.161 178.012 176.000 -0.249 0.000 0.976 451 Q CA 1.253 56.942 55.803 -0.190 0.000 0.858 451 Q CB -0.223 28.419 28.738 -0.161 0.000 0.907 451 Q HN 0.395 nan 8.270 nan 0.000 0.433 452 L N 0.070 121.067 121.223 -0.377 0.000 2.179 452 L HA -0.076 4.312 4.340 0.080 0.000 0.208 452 L C 1.924 178.640 176.870 -0.256 0.000 1.096 452 L CA 1.351 55.872 54.840 -0.531 0.000 0.779 452 L CB -0.426 40.926 42.059 -1.179 0.000 0.922 452 L HN 0.230 nan 8.230 nan 0.000 0.443 453 L N -1.457 119.647 121.223 -0.199 0.000 2.141 453 L HA -0.213 4.175 4.340 0.080 0.000 0.209 453 L C 2.471 179.301 176.870 -0.068 0.000 1.094 453 L CA 0.891 55.709 54.840 -0.036 0.000 0.763 453 L CB -0.231 41.704 42.059 -0.206 0.000 0.908 453 L HN 0.361 nan 8.230 nan 0.000 0.437 454 Q N -0.883 118.838 119.800 -0.132 0.000 2.119 454 Q HA -0.172 4.216 4.340 0.080 0.000 0.201 454 Q C 2.299 178.251 176.000 -0.079 0.000 0.972 454 Q CA 1.267 57.011 55.803 -0.098 0.000 0.847 454 Q CB -0.015 28.660 28.738 -0.106 0.000 0.903 454 Q HN 0.352 nan 8.270 nan 0.000 0.433 455 V N 0.946 120.798 119.914 -0.103 0.000 2.343 455 V HA -0.263 3.905 4.120 0.080 0.000 0.247 455 V C 2.077 178.118 176.094 -0.089 0.000 1.051 455 V CA 1.508 63.748 62.300 -0.101 0.000 1.036 455 V CB -0.411 31.330 31.823 -0.137 0.000 0.654 455 V HN 0.371 nan 8.190 nan 0.000 0.451 456 I N -0.192 120.329 120.570 -0.082 0.000 2.226 456 I HA -0.280 3.938 4.170 0.080 0.000 0.245 456 I C 2.576 178.670 176.117 -0.039 0.000 1.100 456 I CA 1.812 63.055 61.300 -0.095 0.000 1.374 456 I CB -0.433 37.534 38.000 -0.055 0.000 1.057 456 I HN 0.275 nan 8.210 nan 0.000 0.413 457 K N 1.457 121.848 120.400 -0.015 0.000 2.032 457 K HA -0.227 4.141 4.320 0.080 0.000 0.209 457 K C 2.111 178.702 176.600 -0.014 0.000 1.048 457 K CA 1.686 57.971 56.287 -0.004 0.000 0.927 457 K CB 0.052 32.550 32.500 -0.003 0.000 0.712 457 K HN 0.207 nan 8.250 nan 0.000 0.441 458 K N -0.592 119.792 120.400 -0.026 0.000 2.062 458 K HA -0.062 4.306 4.320 0.080 0.000 0.205 458 K C 1.902 178.489 176.600 -0.022 0.000 1.051 458 K CA 1.699 57.971 56.287 -0.024 0.000 0.941 458 K CB -0.026 32.455 32.500 -0.032 0.000 0.719 458 K HN 0.349 nan 8.250 nan 0.000 0.440 459 T N -0.242 114.294 114.554 -0.030 0.000 3.169 459 T HA 0.053 4.451 4.350 0.080 0.000 0.250 459 T C -0.148 174.550 174.700 -0.003 0.000 1.111 459 T CA -0.035 62.053 62.100 -0.020 0.000 1.010 459 T CB -0.037 68.813 68.868 -0.030 0.000 0.984 459 T HN 0.029 nan 8.240 nan 0.000 0.537 460 E N 1.021 121.217 120.200 -0.006 0.000 2.334 460 E HA 0.175 4.573 4.350 0.080 0.000 0.280 460 E C 0.154 176.748 176.600 -0.009 0.000 0.899 460 E CA -0.345 56.055 56.400 -0.000 0.000 0.813 460 E CB 1.315 31.023 29.700 0.013 0.000 1.318 460 E HN 0.253 nan 8.360 nan 0.000 0.399 461 T N -0.973 113.577 114.554 -0.007 0.000 2.699 461 T HA -0.212 4.186 4.350 0.080 0.000 0.268 461 T C 0.826 175.520 174.700 -0.009 0.000 1.036 461 T CA 1.602 63.699 62.100 -0.006 0.000 1.147 461 T CB -0.371 68.494 68.868 -0.005 0.000 0.862 461 T HN 0.490 nan 8.240 nan 0.000 0.446 462 D N 1.009 121.397 120.400 -0.020 0.000 2.943 462 D HA 0.191 4.878 4.640 0.080 0.000 0.249 462 D C 1.097 177.368 176.300 -0.049 0.000 1.231 462 D CA -0.358 53.627 54.000 -0.025 0.000 0.979 462 D CB 0.155 40.938 40.800 -0.030 0.000 1.053 462 D HN 0.098 nan 8.370 nan 0.000 0.504 463 M N 1.216 120.801 119.600 -0.025 0.000 2.091 463 M HA -0.151 4.377 4.480 0.080 0.000 0.259 463 M C 0.218 176.537 176.300 0.030 0.000 1.076 463 M CA 1.661 56.949 55.300 -0.021 0.000 1.111 463 M CB -0.810 31.816 32.600 0.043 0.000 1.291 463 M HN 0.531 nan 8.290 nan 0.000 0.417 464 S N 0.854 116.604 115.700 0.084 0.000 3.454 464 S HA -0.156 4.362 4.470 0.080 0.000 0.508 464 S C -0.684 174.059 174.600 0.238 0.000 0.738 464 S CA -0.116 58.157 58.200 0.122 0.000 1.383 464 S CB -2.284 60.967 63.200 0.085 0.000 0.945 464 S HN 0.383 nan 8.310 nan 0.000 0.768 465 L N 3.465 124.825 121.223 0.227 0.000 2.309 465 L HA 0.584 4.972 4.340 0.080 0.000 0.282 465 L C 0.658 177.655 176.870 0.211 0.000 1.036 465 L CA -0.422 54.581 54.840 0.271 0.000 0.806 465 L CB 1.270 43.483 42.059 0.258 0.000 1.220 465 L HN 0.795 nan 8.230 nan 0.000 0.429 466 H N 6.111 125.254 119.070 0.122 0.000 3.092 466 H HA -0.028 4.577 4.556 0.081 0.000 0.332 466 H C -1.526 173.837 175.328 0.059 0.000 1.029 466 H CA -0.079 56.015 56.048 0.076 0.000 1.376 466 H CB 0.887 30.675 29.762 0.043 0.000 1.329 466 H HN 0.501 nan 8.280 nan 0.000 0.598 467 P HA -0.265 nan 4.420 nan 0.000 0.216 467 P C 1.688 179.072 177.300 0.140 0.000 1.157 467 P CA 1.158 64.245 63.100 -0.022 0.000 0.880 467 P CB 0.173 31.784 31.700 -0.148 0.000 0.791 468 L N -0.611 120.825 121.223 0.355 0.000 2.046 468 L HA -0.119 4.269 4.340 0.080 0.000 0.208 468 L C 2.582 179.496 176.870 0.073 0.000 1.077 468 L CA 1.664 56.603 54.840 0.166 0.000 0.747 468 L CB -1.312 40.800 42.059 0.090 0.000 0.896 468 L HN -0.164 nan 8.230 nan 0.000 0.432 469 L N -1.321 119.977 121.223 0.126 0.000 2.217 469 L HA -0.160 4.228 4.340 0.080 0.000 0.211 469 L C 2.556 179.501 176.870 0.125 0.000 1.107 469 L CA 0.945 55.824 54.840 0.064 0.000 0.783 469 L CB -0.548 41.605 42.059 0.157 0.000 0.919 469 L HN 0.413 nan 8.230 nan 0.000 0.442 470 Q N -0.060 119.836 119.800 0.160 0.000 2.079 470 Q HA -0.245 4.143 4.340 0.080 0.000 0.200 470 Q C 2.091 178.147 176.000 0.094 0.000 0.974 470 Q CA 1.490 57.388 55.803 0.158 0.000 0.840 470 Q CB -0.014 28.792 28.738 0.114 0.000 0.898 470 Q HN 0.461 nan 8.270 nan 0.000 0.430 471 E N 0.791 121.020 120.200 0.048 0.000 2.058 471 E HA -0.220 4.178 4.350 0.080 0.000 0.194 471 E C 1.879 178.456 176.600 -0.039 0.000 0.997 471 E CA 1.102 57.507 56.400 0.008 0.000 0.801 471 E CB -0.051 29.649 29.700 0.001 0.000 0.746 471 E HN 0.321 nan 8.360 nan 0.000 0.450 472 I N -0.133 120.380 120.570 -0.095 0.000 2.202 472 I HA -0.255 3.963 4.170 0.080 0.000 0.242 472 I C 1.897 177.884 176.117 -0.216 0.000 1.091 472 I CA 0.948 62.124 61.300 -0.207 0.000 1.368 472 I CB -0.245 37.585 38.000 -0.282 0.000 1.058 472 I HN 0.187 nan 8.210 nan 0.000 0.410 473 Y N 0.972 121.260 120.300 -0.019 0.000 2.509 473 Y HA -0.037 4.560 4.550 0.078 0.000 0.293 473 Y C 1.344 177.225 175.900 -0.031 0.000 1.133 473 Y CA 0.228 58.307 58.100 -0.035 0.000 1.283 473 Y CB -0.556 37.902 38.460 -0.004 0.000 1.001 473 Y HN 0.036 nan 8.280 nan 0.000 0.555 474 K N 1.857 122.324 120.400 0.112 0.000 2.402 474 K HA -0.066 4.302 4.320 0.080 0.000 0.285 474 K C -0.460 176.163 176.600 0.038 0.000 1.054 474 K CA 0.380 56.709 56.287 0.070 0.000 1.001 474 K CB -0.142 32.386 32.500 0.046 0.000 0.946 474 K HN 0.231 nan 8.250 nan 0.000 0.473 475 D N 2.454 122.888 120.400 0.057 0.000 2.718 475 D HA -0.224 4.464 4.640 0.080 0.000 0.242 475 D C -0.073 176.260 176.300 0.055 0.000 1.123 475 D CA 0.742 54.778 54.000 0.061 0.000 0.690 475 D CB -0.745 40.086 40.800 0.052 0.000 1.059 475 D HN 0.417 nan 8.370 nan 0.000 0.429 476 L N -0.070 121.190 121.223 0.062 0.000 2.630 476 L HA 0.502 4.890 4.340 0.080 0.000 0.170 476 L C 0.138 177.173 176.870 0.274 0.000 1.724 476 L CA 0.284 55.123 54.840 -0.001 0.000 3.098 476 L CB 0.264 42.320 42.059 -0.005 0.000 2.970 476 L HN 0.167 nan 8.230 nan 0.000 0.834 477 Y N 0.000 120.396 120.300 0.160 0.000 2.660 477 Y HA 0.000 4.597 4.550 0.079 0.000 0.201 477 Y CA 0.000 58.200 58.100 0.166 0.000 1.940 477 Y CB 0.000 38.611 38.460 0.251 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758