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 3adu_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDXX XXXXXXXXXX XXXEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKDL 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 203 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 203 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 204 L N 0.163 121.382 121.223 -0.006 0.000 3.096 204 L HA 0.772 5.111 4.340 -0.001 0.000 0.242 204 L C -0.234 176.633 176.870 -0.004 0.000 0.957 204 L CA 0.620 55.456 54.840 -0.006 0.000 1.141 204 L CB -0.956 41.100 42.059 -0.006 0.000 1.584 204 L HN 1.415 nan 8.230 nan 0.000 0.570 205 N N 1.806 120.503 118.700 -0.005 0.000 2.307 205 N HA 0.657 5.396 4.740 -0.001 0.000 0.230 205 N C -0.230 175.279 175.510 -0.001 0.000 1.297 205 N CA 0.070 53.119 53.050 -0.003 0.000 0.884 205 N CB -0.270 38.216 38.487 -0.003 0.000 1.115 205 N HN 1.324 nan 8.380 nan 0.000 0.436 206 P HA -0.139 nan 4.420 nan 0.000 0.221 206 P C 1.271 178.572 177.300 0.002 0.000 1.150 206 P CA 1.683 64.783 63.100 0.001 0.000 0.800 206 P CB -0.233 31.468 31.700 0.002 0.000 0.787 207 E N -0.538 119.663 120.200 0.001 0.000 2.150 207 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 207 E C 1.987 178.588 176.600 0.001 0.000 0.985 207 E CA 1.774 58.175 56.400 0.002 0.000 0.814 207 E CB -1.132 28.570 29.700 0.002 0.000 0.752 207 E HN 0.307 nan 8.360 nan 0.000 0.466 208 S N 1.758 117.456 115.700 -0.002 0.000 2.368 208 S HA -0.059 4.411 4.470 -0.001 0.000 0.225 208 S C 2.237 176.837 174.600 -0.001 0.000 1.030 208 S CA 1.150 59.347 58.200 -0.006 0.000 0.999 208 S CB -0.367 62.828 63.200 -0.009 0.000 0.844 208 S HN 0.527 nan 8.310 nan 0.000 0.459 209 A N 2.436 125.258 122.820 0.002 0.000 1.884 209 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 209 A C 1.907 179.499 177.584 0.013 0.000 1.197 209 A CA 2.007 54.049 52.037 0.007 0.000 0.637 209 A CB -0.986 18.018 19.000 0.007 0.000 0.827 209 A HN 0.371 nan 8.150 nan 0.000 0.450 210 D N -0.154 120.253 120.400 0.012 0.000 2.133 210 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 210 D C 1.902 178.216 176.300 0.024 0.000 0.997 210 D CA 1.260 55.270 54.000 0.017 0.000 0.840 210 D CB -0.321 40.486 40.800 0.013 0.000 0.947 210 D HN 0.480 nan 8.370 nan 0.000 0.452 211 L N 0.368 121.602 121.223 0.017 0.000 2.191 211 L HA -0.141 4.198 4.340 -0.001 0.000 0.212 211 L C 2.430 179.315 176.870 0.025 0.000 1.103 211 L CA 0.786 55.638 54.840 0.019 0.000 0.769 211 L CB -0.118 41.941 42.059 0.001 0.000 0.908 211 L HN -0.062 nan 8.230 nan 0.000 0.438 212 R N -0.178 120.335 120.500 0.022 0.000 2.127 212 R HA 0.084 4.424 4.340 -0.001 0.000 0.217 212 R C 2.282 178.611 176.300 0.049 0.000 1.074 212 R CA 1.123 57.239 56.100 0.027 0.000 0.991 212 R CB -0.755 29.555 30.300 0.016 0.000 0.895 212 R HN 0.260 nan 8.270 nan 0.000 0.450 213 A N 1.220 124.070 122.820 0.050 0.000 1.933 213 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 213 A C 2.122 179.768 177.584 0.103 0.000 1.175 213 A CA 1.056 53.133 52.037 0.066 0.000 0.628 213 A CB -0.409 18.618 19.000 0.044 0.000 0.814 213 A HN 0.194 nan 8.150 nan 0.000 0.444 214 L N -0.386 120.894 121.223 0.095 0.000 2.072 214 L HA 0.058 4.398 4.340 -0.001 0.000 0.205 214 L C 2.666 179.626 176.870 0.148 0.000 1.079 214 L CA 2.016 56.936 54.840 0.134 0.000 0.752 214 L CB -0.849 41.269 42.059 0.099 0.000 0.906 214 L HN 0.318 nan 8.230 nan 0.000 0.436 215 A N -0.589 122.294 122.820 0.105 0.000 1.940 215 A HA -0.290 4.029 4.320 -0.001 0.000 0.219 215 A C 2.435 180.096 177.584 0.129 0.000 1.176 215 A CA 2.168 54.262 52.037 0.094 0.000 0.631 215 A CB -0.578 18.450 19.000 0.047 0.000 0.814 215 A HN 0.492 nan 8.150 nan 0.000 0.446 216 K N -1.391 119.092 120.400 0.138 0.000 1.984 216 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 216 K C 2.107 178.820 176.600 0.189 0.000 1.046 216 K CA 1.590 57.980 56.287 0.173 0.000 0.934 216 K CB -0.359 32.224 32.500 0.139 0.000 0.717 216 K HN 0.649 nan 8.250 nan 0.000 0.438 217 H N 0.643 119.777 119.070 0.107 0.000 2.394 217 H HA -0.147 4.409 4.556 -0.001 0.000 0.297 217 H C 1.689 177.094 175.328 0.128 0.000 1.113 217 H CA 2.129 58.232 56.048 0.091 0.000 1.277 217 H CB -0.250 29.547 29.762 0.059 0.000 1.370 217 H HN 0.175 nan 8.280 nan 0.000 0.506 218 L N -1.182 119.999 121.223 -0.069 0.000 2.044 218 L HA -0.154 4.185 4.340 -0.001 0.000 0.205 218 L C 2.311 179.310 176.870 0.215 0.000 1.075 218 L CA 1.298 56.140 54.840 0.004 0.000 0.747 218 L CB -0.675 41.475 42.059 0.152 0.000 0.903 218 L HN 0.301 nan 8.230 nan 0.000 0.435 219 Y N 1.278 121.616 120.300 0.063 0.000 2.165 219 Y HA -0.337 4.212 4.550 -0.000 0.000 0.286 219 Y C 2.203 178.199 175.900 0.159 0.000 1.155 219 Y CA 1.794 59.933 58.100 0.065 0.000 1.164 219 Y CB -0.547 37.922 38.460 0.015 0.000 0.978 219 Y HN 0.270 nan 8.280 nan 0.000 0.513 220 D N -0.949 119.460 120.400 0.015 0.000 2.104 220 D HA -0.172 4.468 4.640 -0.001 0.000 0.194 220 D C 2.155 178.436 176.300 -0.031 0.000 0.994 220 D CA 1.998 55.950 54.000 -0.080 0.000 0.830 220 D CB -0.056 40.739 40.800 -0.008 0.000 0.959 220 D HN 0.385 nan 8.370 nan 0.000 0.452 221 S N -1.129 114.575 115.700 0.007 0.000 2.387 221 S HA -0.147 4.322 4.470 -0.001 0.000 0.226 221 S C 1.754 176.482 174.600 0.213 0.000 1.026 221 S CA 0.644 58.876 58.200 0.054 0.000 0.972 221 S CB -0.645 62.529 63.200 -0.044 0.000 0.814 221 S HN 0.452 nan 8.310 nan 0.000 0.477 222 Y N 2.320 122.752 120.300 0.221 0.000 2.165 222 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 222 Y C 1.878 177.865 175.900 0.144 0.000 1.155 222 Y CA 1.393 59.621 58.100 0.213 0.000 1.164 222 Y CB -0.366 38.213 38.460 0.198 0.000 0.978 222 Y HN 0.159 nan 8.280 nan 0.000 0.513 223 I N 0.174 120.835 120.570 0.151 0.000 2.315 223 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 223 I C 1.932 177.999 176.117 -0.083 0.000 1.117 223 I CA 1.483 62.773 61.300 -0.017 0.000 1.404 223 I CB -0.308 37.591 38.000 -0.169 0.000 1.071 223 I HN 0.172 nan 8.210 nan 0.000 0.419 224 K N -0.078 120.268 120.400 -0.090 0.000 2.418 224 K HA 0.072 4.392 4.320 -0.001 0.000 0.195 224 K C 1.784 178.269 176.600 -0.191 0.000 1.035 224 K CA 0.578 56.799 56.287 -0.110 0.000 1.003 224 K CB 0.203 32.659 32.500 -0.074 0.000 0.793 224 K HN 0.111 nan 8.250 nan 0.000 0.494 225 S N -0.085 115.410 115.700 -0.341 0.000 2.505 225 S HA 0.206 4.675 4.470 -0.001 0.000 0.216 225 S C -0.315 173.727 174.600 -0.930 0.000 1.018 225 S CA -0.095 57.725 58.200 -0.633 0.000 0.911 225 S CB 0.321 63.039 63.200 -0.804 0.000 0.818 225 S HN 0.043 nan 8.310 nan 0.000 0.497 226 F N 1.565 121.363 119.950 -0.253 0.000 2.460 226 F HA 0.444 4.971 4.527 -0.001 0.000 0.341 226 F C -2.087 173.589 175.800 -0.206 0.000 1.130 226 F CA -2.442 55.380 58.000 -0.296 0.000 0.962 226 F CB 1.171 39.840 39.000 -0.552 0.000 1.171 226 F HN -0.123 nan 8.300 nan 0.000 0.436 227 P HA -0.100 nan 4.420 nan 0.000 0.215 227 P C -0.054 177.256 177.300 0.017 0.000 1.157 227 P CA 0.890 63.987 63.100 -0.005 0.000 0.859 227 P CB 0.460 32.156 31.700 -0.007 0.000 0.786 228 L N 0.798 122.038 121.223 0.029 0.000 2.283 228 L HA 0.323 4.662 4.340 -0.001 0.000 0.281 228 L C 0.239 177.123 176.870 0.023 0.000 1.033 228 L CA -0.564 54.295 54.840 0.032 0.000 0.848 228 L CB -0.126 41.955 42.059 0.035 0.000 1.226 228 L HN -0.059 nan 8.230 nan 0.000 0.429 229 T N 0.225 114.809 114.554 0.050 0.000 2.788 229 T HA 0.209 4.558 4.350 -0.001 0.000 0.280 229 T C 1.087 175.856 174.700 0.116 0.000 0.984 229 T CA -0.210 61.947 62.100 0.095 0.000 0.972 229 T CB 0.899 69.885 68.868 0.197 0.000 1.039 229 T HN 0.629 nan 8.240 nan 0.000 0.530 230 K N 0.170 120.670 120.400 0.166 0.000 2.097 230 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 230 K C 2.440 179.110 176.600 0.118 0.000 1.050 230 K CA 1.126 57.494 56.287 0.135 0.000 0.938 230 K CB -0.867 31.724 32.500 0.151 0.000 0.718 230 K HN 0.700 nan 8.250 nan 0.000 0.442 231 A N 1.770 124.671 122.820 0.136 0.000 1.892 231 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 231 A C 2.089 179.725 177.584 0.087 0.000 1.188 231 A CA 2.037 54.139 52.037 0.109 0.000 0.631 231 A CB -0.575 18.503 19.000 0.131 0.000 0.822 231 A HN 0.416 nan 8.150 nan 0.000 0.447 232 K N -0.573 119.881 120.400 0.089 0.000 2.057 232 K HA -0.035 4.285 4.320 -0.001 0.000 0.206 232 K C 2.195 178.836 176.600 0.068 0.000 1.050 232 K CA 1.134 57.464 56.287 0.070 0.000 0.935 232 K CB -0.341 32.199 32.500 0.065 0.000 0.715 232 K HN 0.364 nan 8.250 nan 0.000 0.439 233 A N 1.737 124.603 122.820 0.078 0.000 1.883 233 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 233 A C 2.089 179.719 177.584 0.077 0.000 1.186 233 A CA 1.346 53.433 52.037 0.084 0.000 0.624 233 A CB -0.470 18.585 19.000 0.091 0.000 0.822 233 A HN 0.230 nan 8.150 nan 0.000 0.444 234 R N -0.522 120.021 120.500 0.071 0.000 2.092 234 R HA -0.029 4.311 4.340 -0.001 0.000 0.231 234 R C 2.417 178.740 176.300 0.039 0.000 1.119 234 R CA 1.343 57.477 56.100 0.056 0.000 0.970 234 R CB -1.112 29.221 30.300 0.054 0.000 0.864 234 R HN 0.542 nan 8.270 nan 0.000 0.440 235 A N 1.106 123.951 122.820 0.041 0.000 1.933 235 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 235 A C 2.286 179.882 177.584 0.021 0.000 1.175 235 A CA 1.088 53.143 52.037 0.029 0.000 0.628 235 A CB -0.430 18.591 19.000 0.035 0.000 0.814 235 A HN 0.181 nan 8.150 nan 0.000 0.444 236 I N -0.542 120.046 120.570 0.030 0.000 2.252 236 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 236 I C 2.290 178.402 176.117 -0.009 0.000 1.102 236 I CA 1.027 62.340 61.300 0.022 0.000 1.385 236 I CB -0.293 37.736 38.000 0.047 0.000 1.064 236 I HN 0.262 nan 8.210 nan 0.000 0.414 237 L N 0.242 121.463 121.223 -0.003 0.000 2.201 237 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 237 L C 1.661 178.490 176.870 -0.069 0.000 1.105 237 L CA 1.327 56.137 54.840 -0.050 0.000 0.775 237 L CB -0.582 41.483 42.059 0.011 0.000 0.913 237 L HN 0.396 nan 8.230 nan 0.000 0.440 238 T N -2.971 111.563 114.554 -0.033 0.000 3.213 238 T HA 0.347 4.696 4.350 -0.001 0.000 0.240 238 T C 1.208 175.888 174.700 -0.033 0.000 1.033 238 T CA 0.024 62.103 62.100 -0.034 0.000 1.087 238 T CB 0.170 69.030 68.868 -0.014 0.000 1.119 238 T HN 0.375 nan 8.240 nan 0.000 0.571 239 G N 2.229 111.000 108.800 -0.047 0.000 2.393 239 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.304 239 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.304 239 G C 0.477 175.366 174.900 -0.020 0.000 0.977 239 G CA 0.840 45.917 45.100 -0.038 0.000 0.803 239 G HN 0.747 nan 8.290 nan 0.000 0.511 240 K N 0.796 121.188 120.400 -0.012 0.000 3.277 240 K HA 0.276 4.596 4.320 -0.001 0.000 0.291 240 K C 0.608 177.209 176.600 0.001 0.000 0.994 240 K CA 0.843 57.129 56.287 -0.003 0.000 1.147 240 K CB -0.494 32.008 32.500 0.004 0.000 1.185 240 K HN 0.633 nan 8.250 nan 0.000 0.422 241 T N -4.906 109.646 114.554 -0.002 0.000 2.622 241 T HA 0.014 4.364 4.350 -0.001 0.000 0.283 241 T C 0.351 175.051 174.700 0.000 0.000 1.950 241 T CA -0.394 61.707 62.100 0.002 0.000 0.947 241 T CB 0.778 69.651 68.868 0.008 0.000 2.084 241 T HN 0.014 nan 8.240 nan 0.000 0.463 242 T N -2.810 111.748 114.554 0.006 0.000 2.969 242 T HA 0.238 4.587 4.350 -0.001 0.000 0.258 242 T C 0.929 175.638 174.700 0.015 0.000 0.962 242 T CA 0.696 62.801 62.100 0.008 0.000 0.903 242 T CB 0.032 68.904 68.868 0.007 0.000 1.177 242 T HN 0.797 nan 8.240 nan 0.000 0.511 243 D N 1.211 121.621 120.400 0.017 0.000 2.388 243 D HA 0.111 4.751 4.640 -0.001 0.000 0.208 243 D C 1.430 177.747 176.300 0.027 0.000 1.035 243 D CA 0.282 54.295 54.000 0.022 0.000 0.875 243 D CB 0.026 40.838 40.800 0.019 0.000 0.984 243 D HN 0.123 nan 8.370 nan 0.000 0.508 244 K N 1.132 121.546 120.400 0.024 0.000 2.400 244 K HA 0.080 4.400 4.320 -0.001 0.000 0.194 244 K C 0.592 177.210 176.600 0.030 0.000 1.033 244 K CA 0.042 56.346 56.287 0.029 0.000 1.021 244 K CB 0.280 32.794 32.500 0.024 0.000 0.808 244 K HN 0.198 nan 8.250 nan 0.000 0.505 245 S N 2.405 118.118 115.700 0.022 0.000 2.516 245 S HA 0.210 4.680 4.470 -0.001 0.000 0.282 245 S C -1.950 172.677 174.600 0.046 0.000 1.286 245 S CA -1.272 56.935 58.200 0.013 0.000 1.066 245 S CB 0.241 63.439 63.200 -0.003 0.000 0.884 245 S HN 0.036 nan 8.310 nan 0.000 0.491 246 P HA 0.321 nan 4.420 nan 0.000 0.279 246 P C -0.872 176.515 177.300 0.145 0.000 1.252 246 P CA -0.757 62.416 63.100 0.121 0.000 0.811 246 P CB 0.521 32.308 31.700 0.144 0.000 1.035 247 F N 2.189 122.192 119.950 0.087 0.000 2.427 247 F HA 0.252 4.779 4.527 -0.001 0.000 0.352 247 F C -0.386 175.503 175.800 0.148 0.000 1.100 247 F CA -0.208 57.847 58.000 0.091 0.000 1.191 247 F CB 0.614 39.657 39.000 0.071 0.000 1.128 247 F HN -0.000 nan 8.300 nan 0.000 0.533 248 V N 7.783 127.388 119.914 -0.515 0.000 2.539 248 V HA 0.322 4.442 4.120 -0.001 0.000 0.292 248 V C 0.157 176.133 176.094 -0.196 0.000 1.045 248 V CA -0.683 61.532 62.300 -0.142 0.000 0.945 248 V CB 1.527 33.340 31.823 -0.017 0.000 0.993 248 V HN 0.572 nan 8.190 nan 0.000 0.464 249 I N 5.475 126.093 120.570 0.080 0.000 2.382 249 I HA 0.340 4.510 4.170 -0.001 0.000 0.286 249 I C -0.135 175.953 176.117 -0.048 0.000 1.002 249 I CA -0.311 60.972 61.300 -0.029 0.000 1.135 249 I CB 1.068 39.065 38.000 -0.006 0.000 1.288 249 I HN 0.868 nan 8.210 nan 0.000 0.448 250 Y N 3.123 123.240 120.300 -0.304 0.000 2.610 250 Y HA 0.450 5.000 4.550 -0.001 0.000 0.254 250 Y C -0.427 175.241 175.900 -0.388 0.000 1.110 250 Y CA -0.799 57.164 58.100 -0.228 0.000 1.238 250 Y CB 0.214 38.639 38.460 -0.059 0.000 1.322 250 Y HN 0.535 nan 8.280 nan 0.000 0.547 251 D N -1.188 118.528 120.400 -1.140 0.000 2.851 251 D HA 0.103 4.743 4.640 -0.001 0.000 0.339 251 D C 1.266 177.166 176.300 -0.668 0.000 1.347 251 D CA -0.296 53.227 54.000 -0.796 0.000 0.888 251 D CB 0.015 40.494 40.800 -0.534 0.000 1.431 251 D HN -0.036 nan 8.370 nan 0.000 0.509 252 M N 0.261 119.699 119.600 -0.270 0.000 2.065 252 M HA -0.066 4.414 4.480 -0.001 0.000 0.259 252 M C 0.882 177.092 176.300 -0.149 0.000 1.069 252 M CA 1.810 57.035 55.300 -0.125 0.000 1.110 252 M CB -1.906 30.679 32.600 -0.025 0.000 1.328 252 M HN 0.526 nan 8.290 nan 0.000 0.405 253 N N 0.511 119.113 118.700 -0.163 0.000 2.223 253 N HA -0.083 4.657 4.740 -0.001 0.000 0.185 253 N C 1.708 177.156 175.510 -0.103 0.000 1.016 253 N CA 1.460 54.445 53.050 -0.109 0.000 0.863 253 N CB -0.056 38.380 38.487 -0.084 0.000 0.983 253 N HN 0.458 nan 8.380 nan 0.000 0.429 254 S N 1.177 116.735 115.700 -0.238 0.000 2.371 254 S HA -0.019 4.451 4.470 -0.001 0.000 0.224 254 S C 1.847 176.456 174.600 0.014 0.000 1.029 254 S CA 0.349 58.482 58.200 -0.111 0.000 0.978 254 S CB -0.184 62.741 63.200 -0.458 0.000 0.833 254 S HN 0.249 nan 8.310 nan 0.000 0.466 255 L N 1.899 123.030 121.223 -0.153 0.000 2.042 255 L HA -0.024 4.315 4.340 -0.001 0.000 0.210 255 L C 2.039 178.899 176.870 -0.017 0.000 1.076 255 L CA 1.835 56.633 54.840 -0.070 0.000 0.749 255 L CB -1.177 40.836 42.059 -0.077 0.000 0.893 255 L HN 0.386 nan 8.230 nan 0.000 0.432 256 M N -1.631 117.950 119.600 -0.032 0.000 2.067 256 M HA -0.280 4.200 4.480 -0.001 0.000 0.260 256 M C 2.212 178.484 176.300 -0.047 0.000 1.069 256 M CA 1.692 56.975 55.300 -0.029 0.000 1.117 256 M CB -0.384 32.200 32.600 -0.027 0.000 1.334 256 M HN 0.197 nan 8.290 nan 0.000 0.407 257 M N 0.038 119.619 119.600 -0.033 0.000 2.149 257 M HA -0.108 4.371 4.480 -0.001 0.000 0.261 257 M C 2.366 178.454 176.300 -0.352 0.000 1.064 257 M CA 1.748 56.968 55.300 -0.133 0.000 1.102 257 M CB -1.760 30.860 32.600 0.034 0.000 1.369 257 M HN 0.471 nan 8.290 nan 0.000 0.408 258 G N 0.302 108.984 108.800 -0.197 0.000 2.599 258 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.219 258 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.219 258 G C 1.429 176.216 174.900 -0.188 0.000 1.193 258 G CA 1.458 46.445 45.100 -0.188 0.000 0.778 258 G HN 0.607 nan 8.290 nan 0.000 0.589 259 E N 0.228 120.365 120.200 -0.105 0.000 2.274 259 E HA -0.033 4.316 4.350 -0.001 0.000 0.194 259 E C 0.785 177.320 176.600 -0.109 0.000 0.996 259 E CA 0.039 56.391 56.400 -0.081 0.000 0.840 259 E CB -0.022 29.652 29.700 -0.043 0.000 0.772 259 E HN 0.381 nan 8.360 nan 0.000 0.491 277 V N 0.912 120.799 119.914 -0.046 0.000 2.307 277 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 277 V C 2.261 178.291 176.094 -0.108 0.000 1.045 277 V CA 2.979 65.270 62.300 -0.015 0.000 1.024 277 V CB -0.807 31.064 31.823 0.081 0.000 0.651 277 V HN 0.793 nan 8.190 nan 0.000 0.449 278 A N -0.120 122.555 122.820 -0.241 0.000 1.997 278 A HA -0.219 4.100 4.320 -0.001 0.000 0.221 278 A C 2.080 179.238 177.584 -0.710 0.000 1.172 278 A CA 2.515 54.248 52.037 -0.507 0.000 0.645 278 A CB -0.646 17.919 19.000 -0.725 0.000 0.813 278 A HN 0.670 nan 8.150 nan 0.000 0.454 279 I N -2.445 117.810 120.570 -0.525 0.000 2.703 279 I HA -0.051 4.119 4.170 -0.001 0.000 0.259 279 I C 2.589 178.697 176.117 -0.015 0.000 1.151 279 I CA 0.616 61.732 61.300 -0.306 0.000 1.470 279 I CB -0.198 37.671 38.000 -0.219 0.000 1.112 279 I HN 0.150 nan 8.210 nan 0.000 0.437 280 R N 1.154 121.645 120.500 -0.014 0.000 2.096 280 R HA -0.051 4.288 4.340 -0.001 0.000 0.235 280 R C 2.215 178.568 176.300 0.088 0.000 1.127 280 R CA 1.425 57.558 56.100 0.055 0.000 0.968 280 R CB -0.293 30.032 30.300 0.041 0.000 0.861 280 R HN 0.279 nan 8.270 nan 0.000 0.440 281 I N -0.571 120.040 120.570 0.069 0.000 2.142 281 I HA -0.289 3.881 4.170 -0.001 0.000 0.240 281 I C 1.953 178.135 176.117 0.107 0.000 1.078 281 I CA 1.249 62.604 61.300 0.092 0.000 1.343 281 I CB -0.327 37.723 38.000 0.084 0.000 1.046 281 I HN 0.125 nan 8.210 nan 0.000 0.405 282 F N 1.822 121.755 119.950 -0.028 0.000 2.120 282 F HA -0.307 4.220 4.527 -0.001 0.000 0.300 282 F C 2.704 178.503 175.800 -0.002 0.000 1.095 282 F CA 1.756 59.740 58.000 -0.026 0.000 1.249 282 F CB -0.244 38.804 39.000 0.081 0.000 0.995 282 F HN 0.084 nan 8.300 nan 0.000 0.480 283 Q N 0.176 120.097 119.800 0.202 0.000 2.119 283 Q HA -0.094 4.246 4.340 -0.001 0.000 0.201 283 Q C 2.568 178.672 176.000 0.174 0.000 0.972 283 Q CA 1.322 57.234 55.803 0.181 0.000 0.847 283 Q CB -1.226 27.698 28.738 0.309 0.000 0.903 283 Q HN 0.589 nan 8.270 nan 0.000 0.433 284 G N 0.540 109.419 108.800 0.133 0.000 2.421 284 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.216 284 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.216 284 G C 1.675 176.604 174.900 0.049 0.000 1.171 284 G CA 1.050 46.225 45.100 0.126 0.000 0.775 284 G HN 0.398 nan 8.290 nan 0.000 0.543 285 C N -0.040 119.226 119.300 -0.058 0.000 2.425 285 C HA -0.043 4.416 4.460 -0.001 0.000 0.277 285 C C 2.755 177.634 174.990 -0.186 0.000 1.280 285 C CA 1.088 60.032 59.018 -0.123 0.000 1.744 285 C CB -0.987 26.634 27.740 -0.199 0.000 1.989 285 C HN 0.642 nan 8.230 nan 0.000 0.491 286 Q N -0.037 119.579 119.800 -0.308 0.000 2.020 286 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 286 Q C 1.863 177.661 176.000 -0.337 0.000 0.982 286 Q CA 1.953 57.522 55.803 -0.391 0.000 0.838 286 Q CB -0.247 28.159 28.738 -0.554 0.000 0.899 286 Q HN 0.641 nan 8.270 nan 0.000 0.423 287 F N 0.098 120.018 119.950 -0.049 0.000 2.325 287 F HA -0.013 4.514 4.527 -0.001 0.000 0.299 287 F C 2.504 178.267 175.800 -0.062 0.000 1.090 287 F CA 0.668 58.653 58.000 -0.025 0.000 1.392 287 F CB -0.116 38.895 39.000 0.018 0.000 1.053 287 F HN 0.055 nan 8.300 nan 0.000 0.521 288 R N 0.104 120.646 120.500 0.071 0.000 2.092 288 R HA -0.067 4.273 4.340 -0.001 0.000 0.231 288 R C 2.213 178.480 176.300 -0.056 0.000 1.119 288 R CA 1.212 57.320 56.100 0.013 0.000 0.970 288 R CB -0.610 29.691 30.300 0.001 0.000 0.864 288 R HN 0.184 nan 8.270 nan 0.000 0.440 289 S N 0.080 115.716 115.700 -0.106 0.000 2.345 289 S HA -0.084 4.386 4.470 -0.001 0.000 0.220 289 S C 2.017 176.501 174.600 -0.193 0.000 1.031 289 S CA 1.251 59.351 58.200 -0.166 0.000 0.996 289 S CB -0.189 62.914 63.200 -0.162 0.000 0.882 289 S HN 0.088 nan 8.310 nan 0.000 0.445 290 V N 1.806 121.596 119.914 -0.207 0.000 2.469 290 V HA -0.223 3.897 4.120 -0.001 0.000 0.251 290 V C 2.392 178.387 176.094 -0.166 0.000 1.064 290 V CA 2.061 64.203 62.300 -0.264 0.000 1.066 290 V CB -0.656 30.914 31.823 -0.423 0.000 0.667 290 V HN 0.509 nan 8.190 nan 0.000 0.461 291 E N 0.359 120.504 120.200 -0.093 0.000 2.028 291 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 291 E C 2.274 178.830 176.600 -0.073 0.000 0.988 291 E CA 1.384 57.751 56.400 -0.055 0.000 0.799 291 E CB -0.365 29.326 29.700 -0.015 0.000 0.755 291 E HN 0.525 nan 8.360 nan 0.000 0.447 292 A N 0.428 123.198 122.820 -0.085 0.000 1.940 292 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 292 A C 2.420 179.945 177.584 -0.099 0.000 1.176 292 A CA 1.651 53.643 52.037 -0.074 0.000 0.631 292 A CB -0.797 18.131 19.000 -0.121 0.000 0.814 292 A HN 0.250 nan 8.150 nan 0.000 0.446 293 V N -0.129 119.685 119.914 -0.166 0.000 2.490 293 V HA -0.320 3.799 4.120 -0.001 0.000 0.250 293 V C 2.563 178.586 176.094 -0.119 0.000 1.061 293 V CA 2.243 64.435 62.300 -0.179 0.000 1.064 293 V CB -0.906 30.782 31.823 -0.225 0.000 0.670 293 V HN 0.661 nan 8.190 nan 0.000 0.461 294 Q N -0.419 119.317 119.800 -0.105 0.000 2.083 294 Q HA -0.193 4.146 4.340 -0.001 0.000 0.198 294 Q C 2.295 178.239 176.000 -0.095 0.000 0.969 294 Q CA 1.513 57.264 55.803 -0.087 0.000 0.838 294 Q CB -0.100 28.593 28.738 -0.076 0.000 0.900 294 Q HN 0.678 nan 8.270 nan 0.000 0.436 295 E N 0.665 120.807 120.200 -0.097 0.000 2.047 295 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 295 E C 1.892 178.398 176.600 -0.157 0.000 0.987 295 E CA 0.914 57.210 56.400 -0.174 0.000 0.799 295 E CB 0.024 29.654 29.700 -0.116 0.000 0.752 295 E HN 0.294 nan 8.360 nan 0.000 0.449 296 I N 0.670 121.251 120.570 0.019 0.000 2.179 296 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 296 I C 2.311 178.440 176.117 0.020 0.000 1.088 296 I CA 1.147 62.514 61.300 0.112 0.000 1.357 296 I CB -0.426 37.604 38.000 0.049 0.000 1.051 296 I HN 0.129 nan 8.210 nan 0.000 0.409 297 T N -0.057 114.465 114.554 -0.052 0.000 2.720 297 T HA -0.257 4.092 4.350 -0.001 0.000 0.268 297 T C 1.814 176.462 174.700 -0.087 0.000 1.037 297 T CA 1.596 63.650 62.100 -0.076 0.000 1.144 297 T CB -0.288 68.549 68.868 -0.053 0.000 0.864 297 T HN 0.404 nan 8.240 nan 0.000 0.444 298 E N -0.326 119.822 120.200 -0.086 0.000 2.058 298 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 298 E C 2.036 178.575 176.600 -0.101 0.000 0.997 298 E CA 1.219 57.559 56.400 -0.099 0.000 0.801 298 E CB -0.220 29.396 29.700 -0.140 0.000 0.746 298 E HN 0.604 nan 8.360 nan 0.000 0.450 299 Y N 0.838 120.998 120.300 -0.233 0.000 2.128 299 Y HA -0.254 4.296 4.550 -0.001 0.000 0.284 299 Y C 2.029 177.836 175.900 -0.156 0.000 1.154 299 Y CA 1.704 59.693 58.100 -0.185 0.000 1.149 299 Y CB -0.713 37.687 38.460 -0.100 0.000 0.976 299 Y HN 0.102 nan 8.280 nan 0.000 0.505 300 A N 0.562 123.210 122.820 -0.288 0.000 1.892 300 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 300 A C 2.221 179.463 177.584 -0.571 0.000 1.188 300 A CA 2.334 53.999 52.037 -0.620 0.000 0.631 300 A CB -0.734 17.790 19.000 -0.794 0.000 0.822 300 A HN 0.569 nan 8.150 nan 0.000 0.447 301 K N 0.268 120.512 120.400 -0.259 0.000 2.211 301 K HA -0.133 4.187 4.320 -0.001 0.000 0.204 301 K C 2.068 178.654 176.600 -0.023 0.000 1.047 301 K CA 1.553 57.833 56.287 -0.011 0.000 0.935 301 K CB -0.210 32.299 32.500 0.015 0.000 0.728 301 K HN 0.684 nan 8.250 nan 0.000 0.452 302 S N 0.455 116.069 115.700 -0.142 0.000 2.603 302 S HA 0.072 4.541 4.470 -0.001 0.000 0.220 302 S C 0.698 175.290 174.600 -0.012 0.000 0.967 302 S CA -0.226 57.938 58.200 -0.060 0.000 0.920 302 S CB -0.305 62.818 63.200 -0.128 0.000 0.773 302 S HN 0.104 nan 8.310 nan 0.000 0.529 303 I N 3.181 123.667 120.570 -0.140 0.000 2.421 303 I HA 0.246 4.416 4.170 -0.001 0.000 0.291 303 I C -2.441 173.730 176.117 0.090 0.000 1.089 303 I CA -2.385 58.882 61.300 -0.055 0.000 1.354 303 I CB 0.302 38.221 38.000 -0.135 0.000 1.413 303 I HN -0.061 nan 8.210 nan 0.000 0.513 304 P HA -0.124 nan 4.420 nan 0.000 0.252 304 P C 0.925 178.272 177.300 0.078 0.000 1.147 304 P CA 1.142 64.283 63.100 0.067 0.000 0.779 304 P CB 0.173 31.902 31.700 0.048 0.000 0.733 305 G N 2.829 111.670 108.800 0.069 0.000 2.217 305 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.246 305 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.246 305 G C 0.792 175.731 174.900 0.066 0.000 0.990 305 G CA 0.162 45.295 45.100 0.054 0.000 0.627 305 G HN 0.492 nan 8.290 nan 0.000 0.522 306 F N 2.279 122.223 119.950 -0.010 0.000 2.069 306 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 306 F C 2.769 178.562 175.800 -0.011 0.000 1.113 306 F CA 3.405 61.398 58.000 -0.012 0.000 1.214 306 F CB -0.434 38.551 39.000 -0.025 0.000 0.978 306 F HN 0.491 nan 8.300 nan 0.000 0.474 307 V N -1.013 118.921 119.914 0.034 0.000 2.626 307 V HA -0.209 3.911 4.120 -0.001 0.000 0.252 307 V C 1.711 177.737 176.094 -0.114 0.000 1.067 307 V CA 2.072 64.335 62.300 -0.061 0.000 1.081 307 V CB -1.181 30.678 31.823 0.060 0.000 0.686 307 V HN 0.406 nan 8.190 nan 0.000 0.468 308 N N 0.730 119.382 118.700 -0.080 0.000 2.571 308 N HA 0.163 4.903 4.740 -0.001 0.000 0.189 308 N C 0.658 176.105 175.510 -0.104 0.000 1.154 308 N CA 0.419 53.427 53.050 -0.070 0.000 0.907 308 N CB -0.151 38.313 38.487 -0.038 0.000 0.977 308 N HN 0.503 nan 8.380 nan 0.000 0.449 309 L N 0.601 121.714 121.223 -0.183 0.000 2.466 309 L HA 0.099 4.438 4.340 -0.001 0.000 0.257 309 L C 1.045 177.815 176.870 -0.166 0.000 1.189 309 L CA -0.572 54.155 54.840 -0.188 0.000 0.813 309 L CB 0.447 42.337 42.059 -0.282 0.000 1.118 309 L HN 0.047 nan 8.230 nan 0.000 0.471 310 D N 0.875 121.202 120.400 -0.122 0.000 2.533 310 D HA -0.094 4.546 4.640 -0.001 0.000 0.236 310 D C 0.866 177.098 176.300 -0.114 0.000 1.137 310 D CA -0.151 53.794 54.000 -0.091 0.000 0.867 310 D CB 1.102 41.865 40.800 -0.062 0.000 1.170 310 D HN 0.331 nan 8.370 nan 0.000 0.474 311 L N 5.714 126.884 121.223 -0.089 0.000 2.013 311 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 311 L C 1.799 178.630 176.870 -0.065 0.000 1.073 311 L CA 1.875 56.665 54.840 -0.084 0.000 0.753 311 L CB -0.977 41.051 42.059 -0.050 0.000 0.890 311 L HN 0.498 nan 8.230 nan 0.000 0.432 312 N N -0.228 118.447 118.700 -0.040 0.000 2.018 312 N HA -0.209 4.530 4.740 -0.001 0.000 0.196 312 N C 1.530 177.031 175.510 -0.015 0.000 1.043 312 N CA 1.691 54.731 53.050 -0.017 0.000 0.856 312 N CB -0.401 38.082 38.487 -0.007 0.000 1.042 312 N HN 0.357 nan 8.380 nan 0.000 0.423 313 D N 0.411 120.791 120.400 -0.034 0.000 2.190 313 D HA -0.163 4.477 4.640 -0.001 0.000 0.200 313 D C 1.841 178.116 176.300 -0.043 0.000 0.992 313 D CA 0.899 54.882 54.000 -0.029 0.000 0.854 313 D CB -0.244 40.525 40.800 -0.052 0.000 0.936 313 D HN 0.431 nan 8.370 nan 0.000 0.462 314 Q N -0.204 119.515 119.800 -0.135 0.000 2.084 314 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 314 Q C 2.322 178.373 176.000 0.084 0.000 0.978 314 Q CA 0.884 56.570 55.803 -0.196 0.000 0.844 314 Q CB 0.084 28.601 28.738 -0.368 0.000 0.898 314 Q HN 0.189 nan 8.270 nan 0.000 0.426 315 V N 0.281 120.225 119.914 0.049 0.000 2.358 315 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 315 V C 2.158 178.308 176.094 0.094 0.000 1.047 315 V CA 2.072 64.415 62.300 0.071 0.000 1.035 315 V CB -0.779 31.065 31.823 0.036 0.000 0.658 315 V HN 0.427 nan 8.190 nan 0.000 0.452 316 T N 0.684 115.304 114.554 0.110 0.000 2.684 316 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 316 T C 1.909 176.759 174.700 0.250 0.000 1.036 316 T CA 1.690 63.904 62.100 0.191 0.000 1.148 316 T CB -0.349 68.623 68.868 0.174 0.000 0.863 316 T HN 0.290 nan 8.240 nan 0.000 0.436 317 L N 0.370 121.716 121.223 0.206 0.000 2.013 317 L HA -0.121 4.219 4.340 -0.001 0.000 0.212 317 L C 2.575 179.558 176.870 0.188 0.000 1.073 317 L CA 1.344 56.319 54.840 0.224 0.000 0.753 317 L CB -0.691 41.548 42.059 0.301 0.000 0.890 317 L HN 0.264 nan 8.230 nan 0.000 0.432 318 L N -0.355 120.970 121.223 0.171 0.000 2.017 318 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 318 L C 2.761 179.633 176.870 0.003 0.000 1.073 318 L CA 1.297 56.178 54.840 0.068 0.000 0.745 318 L CB -0.522 41.578 42.059 0.069 0.000 0.894 318 L HN 0.280 nan 8.230 nan 0.000 0.432 319 K N -0.007 120.391 120.400 -0.004 0.000 2.001 319 K HA -0.249 4.070 4.320 -0.001 0.000 0.214 319 K C 2.086 178.575 176.600 -0.186 0.000 1.050 319 K CA 2.138 58.340 56.287 -0.142 0.000 0.934 319 K CB -0.285 32.090 32.500 -0.209 0.000 0.718 319 K HN 0.203 nan 8.250 nan 0.000 0.443 320 Y N -0.813 119.497 120.300 0.017 0.000 2.519 320 Y HA 0.076 4.626 4.550 -0.001 0.000 0.287 320 Y C 2.229 178.135 175.900 0.009 0.000 1.128 320 Y CA 0.732 58.847 58.100 0.025 0.000 1.282 320 Y CB 0.172 38.650 38.460 0.030 0.000 1.027 320 Y HN 0.257 nan 8.280 nan 0.000 0.551 321 G N -1.120 107.752 108.800 0.119 0.000 2.510 321 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.212 321 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.212 321 G C 1.722 176.588 174.900 -0.057 0.000 1.151 321 G CA 0.518 45.638 45.100 0.034 0.000 0.817 321 G HN 0.188 nan 8.290 nan 0.000 0.534 322 V N 0.889 120.738 119.914 -0.108 0.000 2.278 322 V HA -0.289 3.831 4.120 -0.001 0.000 0.251 322 V C 2.519 178.373 176.094 -0.401 0.000 1.062 322 V CA 2.490 64.641 62.300 -0.249 0.000 1.038 322 V CB -0.563 31.071 31.823 -0.315 0.000 0.646 322 V HN 0.521 nan 8.190 nan 0.000 0.447 323 H N -0.831 118.080 119.070 -0.264 0.000 2.470 323 H HA -0.032 4.523 4.556 -0.001 0.000 0.289 323 H C 2.307 177.359 175.328 -0.459 0.000 1.033 323 H CA 1.259 57.044 56.048 -0.437 0.000 1.331 323 H CB 0.108 29.684 29.762 -0.310 0.000 1.414 323 H HN 0.505 nan 8.280 nan 0.000 0.545 324 E N 0.175 120.319 120.200 -0.094 0.000 2.150 324 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 324 E C 1.675 178.191 176.600 -0.140 0.000 0.985 324 E CA 0.769 57.142 56.400 -0.045 0.000 0.814 324 E CB 0.129 29.820 29.700 -0.015 0.000 0.752 324 E HN 0.507 nan 8.360 nan 0.000 0.466 325 I N 0.601 121.053 120.570 -0.197 0.000 2.406 325 I HA -0.201 3.969 4.170 -0.001 0.000 0.249 325 I C 2.231 178.203 176.117 -0.241 0.000 1.122 325 I CA 0.733 61.911 61.300 -0.203 0.000 1.431 325 I CB -0.112 37.781 38.000 -0.177 0.000 1.087 325 I HN 0.119 nan 8.210 nan 0.000 0.424 326 I N 0.136 120.491 120.570 -0.357 0.000 2.179 326 I HA -0.326 3.844 4.170 -0.001 0.000 0.242 326 I C 2.426 178.378 176.117 -0.275 0.000 1.088 326 I CA 1.866 62.934 61.300 -0.387 0.000 1.357 326 I CB -0.364 37.294 38.000 -0.570 0.000 1.051 326 I HN 0.172 nan 8.210 nan 0.000 0.409 327 Y N 0.349 120.576 120.300 -0.120 0.000 2.224 327 Y HA -0.241 4.308 4.550 -0.001 0.000 0.289 327 Y C 2.853 178.740 175.900 -0.021 0.000 1.146 327 Y CA 1.163 59.200 58.100 -0.104 0.000 1.182 327 Y CB -0.668 37.658 38.460 -0.223 0.000 0.983 327 Y HN 0.117 nan 8.280 nan 0.000 0.524 328 T N 0.393 114.981 114.554 0.057 0.000 2.674 328 T HA -0.223 4.127 4.350 -0.001 0.000 0.265 328 T C 1.780 176.483 174.700 0.005 0.000 1.039 328 T CA 1.689 63.787 62.100 -0.003 0.000 1.150 328 T CB -0.312 68.578 68.868 0.037 0.000 0.864 328 T HN 0.316 nan 8.240 nan 0.000 0.427 329 M N 0.209 119.785 119.600 -0.041 0.000 2.419 329 M HA 0.116 4.596 4.480 -0.001 0.000 0.264 329 M C 2.219 178.500 176.300 -0.032 0.000 1.082 329 M CA 0.678 55.936 55.300 -0.070 0.000 1.119 329 M CB -0.374 32.084 32.600 -0.236 0.000 1.398 329 M HN 0.158 nan 8.290 nan 0.000 0.453 330 L N 1.027 122.245 121.223 -0.009 0.000 2.083 330 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 330 L C 2.583 179.472 176.870 0.032 0.000 1.083 330 L CA 1.881 56.726 54.840 0.009 0.000 0.752 330 L CB -0.590 41.500 42.059 0.051 0.000 0.899 330 L HN 0.207 nan 8.230 nan 0.000 0.433 331 A N -1.234 121.625 122.820 0.066 0.000 1.978 331 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 331 A C 2.364 180.006 177.584 0.098 0.000 1.170 331 A CA 2.027 54.106 52.037 0.069 0.000 0.636 331 A CB -0.956 18.059 19.000 0.025 0.000 0.810 331 A HN 0.556 nan 8.150 nan 0.000 0.448 332 S N -0.362 115.398 115.700 0.101 0.000 2.442 332 S HA -0.030 4.440 4.470 -0.001 0.000 0.236 332 S C 1.337 175.996 174.600 0.098 0.000 1.007 332 S CA 1.242 59.507 58.200 0.108 0.000 0.965 332 S CB -0.296 62.962 63.200 0.098 0.000 0.773 332 S HN 0.558 nan 8.310 nan 0.000 0.504 333 L N 0.015 121.289 121.223 0.085 0.000 2.628 333 L HA 0.340 4.680 4.340 -0.001 0.000 0.229 333 L C 0.256 177.215 176.870 0.147 0.000 1.137 333 L CA 0.047 54.950 54.840 0.104 0.000 0.909 333 L CB -0.286 41.816 42.059 0.072 0.000 1.137 333 L HN 0.230 nan 8.230 nan 0.000 0.470 334 M N 0.187 119.873 119.600 0.143 0.000 2.724 334 M HA 0.399 4.879 4.480 -0.001 0.000 0.310 334 M C -0.804 175.641 176.300 0.242 0.000 1.217 334 M CA -0.618 54.809 55.300 0.210 0.000 0.894 334 M CB 2.209 34.889 32.600 0.132 0.000 1.719 334 M HN 0.029 nan 8.290 nan 0.000 0.479 335 N N -0.477 118.418 118.700 0.325 0.000 2.902 335 N HA 0.377 5.117 4.740 -0.001 0.000 0.268 335 N C -0.733 174.943 175.510 0.277 0.000 1.450 335 N CA -1.062 52.138 53.050 0.249 0.000 0.819 335 N CB 0.500 39.117 38.487 0.218 0.000 1.540 335 N HN 0.485 nan 8.380 nan 0.000 0.545 336 K N -1.506 118.997 120.400 0.171 0.000 2.555 336 K HA 0.143 4.462 4.320 -0.001 0.000 0.193 336 K C -0.353 176.247 176.600 -0.000 0.000 1.032 336 K CA 1.100 57.447 56.287 0.099 0.000 1.004 336 K CB -0.123 32.411 32.500 0.056 0.000 0.804 336 K HN 0.471 nan 8.250 nan 0.000 0.496 337 D N -0.187 120.270 120.400 0.096 0.000 2.454 337 D HA 0.182 4.822 4.640 -0.001 0.000 0.214 337 D C 0.674 177.008 176.300 0.057 0.000 1.088 337 D CA 0.711 54.754 54.000 0.072 0.000 0.855 337 D CB 1.044 41.952 40.800 0.179 0.000 1.025 337 D HN 0.365 nan 8.370 nan 0.000 0.502 338 G N -0.094 108.805 108.800 0.165 0.000 2.348 338 G HA2 0.385 4.344 3.960 -0.001 0.000 0.296 338 G HA3 0.385 4.344 3.960 -0.001 0.000 0.296 338 G C -2.101 172.854 174.900 0.093 0.000 1.258 338 G CA -0.233 44.794 45.100 -0.121 0.000 0.868 338 G HN 0.048 nan 8.290 nan 0.000 0.488 339 V N -0.183 119.512 119.914 -0.365 0.000 2.971 339 V HA 0.713 4.833 4.120 -0.001 0.000 0.309 339 V C -0.677 175.381 176.094 -0.060 0.000 1.130 339 V CA -0.887 61.381 62.300 -0.054 0.000 0.964 339 V CB 1.812 33.612 31.823 -0.037 0.000 1.029 339 V HN 0.813 nan 8.190 nan 0.000 0.427 340 L N 6.147 127.488 121.223 0.197 0.000 2.397 340 L HA 0.546 4.886 4.340 -0.001 0.000 0.271 340 L C 0.039 176.985 176.870 0.127 0.000 1.148 340 L CA 0.044 55.029 54.840 0.243 0.000 0.825 340 L CB 1.047 43.243 42.059 0.227 0.000 1.117 340 L HN 0.705 nan 8.230 nan 0.000 0.456 341 I N -1.151 119.499 120.570 0.134 0.000 3.174 341 I HA 0.501 4.671 4.170 -0.001 0.000 0.313 341 I C 0.269 176.446 176.117 0.100 0.000 1.155 341 I CA -0.945 60.414 61.300 0.098 0.000 0.977 341 I CB 2.015 40.073 38.000 0.096 0.000 1.248 341 I HN 0.571 nan 8.210 nan 0.000 0.453 342 S N 2.222 117.968 115.700 0.076 0.000 3.608 342 S HA -0.206 4.263 4.470 -0.001 0.000 0.382 342 S C 0.545 175.183 174.600 0.063 0.000 0.945 342 S CA 1.490 59.729 58.200 0.065 0.000 1.256 342 S CB -1.619 61.624 63.200 0.071 0.000 0.913 342 S HN 1.102 nan 8.310 nan 0.000 0.518 343 E N -1.334 118.900 120.200 0.056 0.000 3.170 343 E HA -0.260 4.089 4.350 -0.001 0.000 0.284 343 E C 1.009 177.649 176.600 0.067 0.000 0.967 343 E CA 1.019 57.450 56.400 0.051 0.000 0.919 343 E CB -1.945 27.778 29.700 0.039 0.000 1.469 343 E HN 1.987 nan 8.360 nan 0.000 0.444 344 G N -0.398 108.455 108.800 0.089 0.000 2.175 344 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.244 344 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.244 344 G C 0.624 175.596 174.900 0.119 0.000 0.982 344 G CA 0.490 45.657 45.100 0.111 0.000 0.641 344 G HN 0.365 nan 8.290 nan 0.000 0.527 345 Q N -0.197 119.670 119.800 0.112 0.000 2.245 345 Q HA 0.273 4.612 4.340 -0.001 0.000 0.201 345 Q C 1.590 177.696 176.000 0.176 0.000 0.955 345 Q CA 0.937 56.812 55.803 0.120 0.000 0.870 345 Q CB 0.304 29.096 28.738 0.090 0.000 0.945 345 Q HN 0.633 nan 8.270 nan 0.000 0.461 346 G N -0.263 108.654 108.800 0.195 0.000 2.600 346 G HA2 0.532 4.492 3.960 -0.001 0.000 0.303 346 G HA3 0.532 4.492 3.960 -0.001 0.000 0.303 346 G C -1.851 173.237 174.900 0.313 0.000 1.253 346 G CA -0.485 44.771 45.100 0.260 0.000 0.974 346 G HN 0.098 nan 8.290 nan 0.000 0.483 347 F N 0.620 120.652 119.950 0.136 0.000 2.617 347 F HA 0.633 5.160 4.527 -0.001 0.000 0.325 347 F C -0.560 175.329 175.800 0.148 0.000 1.179 347 F CA -1.022 57.053 58.000 0.125 0.000 0.965 347 F CB 2.108 41.160 39.000 0.086 0.000 1.232 347 F HN 0.440 nan 8.300 nan 0.000 0.461 348 M N 6.203 125.632 119.600 -0.285 0.000 2.238 348 M HA 0.379 4.858 4.480 -0.001 0.000 0.350 348 M C -0.213 175.906 176.300 -0.302 0.000 1.138 348 M CA -0.490 54.747 55.300 -0.105 0.000 1.040 348 M CB 1.443 34.105 32.600 0.103 0.000 1.639 348 M HN 0.784 nan 8.290 nan 0.000 0.451 349 T N 1.099 115.633 114.554 -0.034 0.000 2.913 349 T HA 0.231 4.580 4.350 -0.001 0.000 0.297 349 T C 0.925 175.646 174.700 0.034 0.000 1.029 349 T CA -0.492 61.604 62.100 -0.007 0.000 1.104 349 T CB 1.140 70.113 68.868 0.175 0.000 0.964 349 T HN 0.937 nan 8.240 nan 0.000 0.532 350 R N 0.710 121.104 120.500 -0.177 0.000 2.096 350 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 350 R C 1.951 178.157 176.300 -0.157 0.000 1.127 350 R CA 1.340 57.168 56.100 -0.453 0.000 0.968 350 R CB -0.121 29.556 30.300 -1.039 0.000 0.861 350 R HN 0.713 nan 8.270 nan 0.000 0.440 351 E N -0.020 120.150 120.200 -0.050 0.000 2.107 351 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 351 E C 1.591 178.253 176.600 0.104 0.000 0.982 351 E CA 0.791 57.206 56.400 0.024 0.000 0.809 351 E CB -0.348 29.382 29.700 0.050 0.000 0.756 351 E HN 0.333 nan 8.360 nan 0.000 0.459 352 F N 1.326 121.301 119.950 0.041 0.000 2.186 352 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 352 F C 1.989 177.831 175.800 0.070 0.000 1.090 352 F CA 0.979 59.015 58.000 0.060 0.000 1.307 352 F CB -0.329 38.711 39.000 0.068 0.000 1.019 352 F HN -0.082 nan 8.300 nan 0.000 0.489 353 L N 0.208 121.342 121.223 -0.148 0.000 2.093 353 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 353 L C 2.461 179.284 176.870 -0.079 0.000 1.085 353 L CA 1.598 56.341 54.840 -0.161 0.000 0.755 353 L CB -0.609 41.527 42.059 0.129 0.000 0.904 353 L HN 0.081 nan 8.230 nan 0.000 0.435 354 K N -0.207 120.179 120.400 -0.023 0.000 2.432 354 K HA -0.090 4.230 4.320 -0.001 0.000 0.196 354 K C 2.022 178.613 176.600 -0.015 0.000 1.038 354 K CA 1.044 57.336 56.287 0.009 0.000 0.986 354 K CB 0.151 32.657 32.500 0.011 0.000 0.782 354 K HN 0.302 nan 8.250 nan 0.000 0.485 355 S N -0.117 115.543 115.700 -0.066 0.000 2.558 355 S HA 0.118 4.588 4.470 -0.001 0.000 0.217 355 S C 0.702 175.258 174.600 -0.073 0.000 0.975 355 S CA -0.454 57.719 58.200 -0.045 0.000 0.912 355 S CB -0.297 62.902 63.200 -0.002 0.000 0.776 355 S HN 0.119 nan 8.310 nan 0.000 0.526 356 L N 2.012 123.154 121.223 -0.134 0.000 2.492 356 L HA 0.143 4.483 4.340 -0.001 0.000 0.280 356 L C 1.187 178.080 176.870 0.038 0.000 1.240 356 L CA -0.352 54.433 54.840 -0.092 0.000 0.831 356 L CB 0.125 42.145 42.059 -0.065 0.000 1.100 356 L HN 0.287 nan 8.230 nan 0.000 0.505 357 R N 2.309 122.838 120.500 0.050 0.000 2.526 357 R HA -0.171 4.169 4.340 -0.001 0.000 0.319 357 R C 1.218 177.633 176.300 0.192 0.000 0.888 357 R CA 0.759 56.924 56.100 0.110 0.000 1.127 357 R CB 0.061 30.419 30.300 0.096 0.000 0.888 357 R HN 0.617 nan 8.270 nan 0.000 0.410 358 K N 4.795 125.256 120.400 0.101 0.000 2.227 358 K HA -0.303 4.016 4.320 -0.001 0.000 0.199 358 K C -1.068 175.556 176.600 0.041 0.000 0.720 358 K CA 2.716 59.038 56.287 0.059 0.000 1.122 358 K CB -1.008 31.509 32.500 0.029 0.000 0.940 358 K HN 0.618 nan 8.250 nan 0.000 0.659 359 P HA -0.161 nan 4.420 nan 0.000 0.216 359 P C 1.370 178.604 177.300 -0.109 0.000 1.153 359 P CA 1.879 64.892 63.100 -0.144 0.000 0.848 359 P CB -0.208 31.328 31.700 -0.272 0.000 0.787 360 F N 0.915 120.938 119.950 0.121 0.000 2.269 360 F HA 0.037 4.564 4.527 -0.001 0.000 0.301 360 F C 2.548 178.488 175.800 0.233 0.000 1.082 360 F CA 1.400 59.589 58.000 0.314 0.000 1.360 360 F CB -1.505 37.599 39.000 0.172 0.000 1.041 360 F HN -0.024 nan 8.300 nan 0.000 0.512 361 G N -0.826 108.124 108.800 0.250 0.000 2.990 361 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.206 361 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.206 361 G C 0.373 175.330 174.900 0.095 0.000 1.169 361 G CA 0.528 45.709 45.100 0.135 0.000 0.819 361 G HN 0.300 nan 8.290 nan 0.000 0.517 362 D N -1.365 119.075 120.400 0.066 0.000 2.500 362 D HA 0.153 4.793 4.640 -0.001 0.000 0.218 362 D C 1.445 177.716 176.300 -0.047 0.000 1.140 362 D CA -0.434 53.541 54.000 -0.041 0.000 0.830 362 D CB 0.141 40.835 40.800 -0.176 0.000 1.055 362 D HN 0.240 nan 8.370 nan 0.000 0.512 363 F N 0.492 120.496 119.950 0.090 0.000 2.134 363 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 363 F C 2.131 178.013 175.800 0.136 0.000 1.097 363 F CA 0.924 59.004 58.000 0.133 0.000 1.264 363 F CB -0.030 39.100 39.000 0.216 0.000 1.001 363 F HN -0.009 nan 8.300 nan 0.000 0.479 364 M N -0.827 118.971 119.600 0.329 0.000 2.435 364 M HA -0.040 4.439 4.480 -0.001 0.000 0.265 364 M C 2.006 178.478 176.300 0.287 0.000 1.104 364 M CA 0.869 56.312 55.300 0.238 0.000 1.140 364 M CB -0.873 31.890 32.600 0.272 0.000 1.372 364 M HN 0.022 nan 8.290 nan 0.000 0.456 365 E N 0.635 121.017 120.200 0.304 0.000 2.048 365 E HA -0.185 4.165 4.350 -0.001 0.000 0.202 365 E C -0.601 176.128 176.600 0.214 0.000 1.021 365 E CA 1.738 58.313 56.400 0.291 0.000 0.825 365 E CB -1.777 28.012 29.700 0.150 0.000 0.756 365 E HN 0.303 nan 8.360 nan 0.000 0.454 366 P HA -0.124 nan 4.420 nan 0.000 0.219 366 P C 1.163 178.497 177.300 0.057 0.000 1.146 366 P CA 1.448 64.580 63.100 0.053 0.000 0.808 366 P CB 0.035 31.720 31.700 -0.025 0.000 0.779 367 K N -1.191 119.221 120.400 0.020 0.000 2.031 367 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 367 K C 1.993 178.642 176.600 0.081 0.000 1.049 367 K CA 1.245 57.523 56.287 -0.015 0.000 0.939 367 K CB -1.316 31.115 32.500 -0.116 0.000 0.717 367 K HN 0.173 nan 8.250 nan 0.000 0.438 368 F N 2.493 122.504 119.950 0.101 0.000 2.126 368 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 368 F C 2.380 178.232 175.800 0.086 0.000 1.096 368 F CA 1.335 59.388 58.000 0.088 0.000 1.255 368 F CB -0.380 38.660 39.000 0.068 0.000 0.997 368 F HN 0.178 nan 8.300 nan 0.000 0.479 369 E N -0.898 119.472 120.200 0.284 0.000 2.077 369 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 369 E C 2.116 178.834 176.600 0.197 0.000 0.989 369 E CA 1.405 57.922 56.400 0.196 0.000 0.800 369 E CB -0.460 29.330 29.700 0.150 0.000 0.746 369 E HN 0.414 nan 8.360 nan 0.000 0.452 370 F N 1.629 121.615 119.950 0.060 0.000 2.113 370 F HA -0.113 4.413 4.527 -0.001 0.000 0.297 370 F C 2.195 178.064 175.800 0.115 0.000 1.103 370 F CA 1.358 59.391 58.000 0.053 0.000 1.248 370 F CB -0.555 38.429 39.000 -0.026 0.000 0.999 370 F HN -0.072 nan 8.300 nan 0.000 0.475 371 A N 0.171 122.945 122.820 -0.076 0.000 1.917 371 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 371 A C 2.336 179.891 177.584 -0.048 0.000 1.182 371 A CA 2.284 54.244 52.037 -0.128 0.000 0.633 371 A CB -1.489 17.542 19.000 0.052 0.000 0.819 371 A HN 0.325 nan 8.150 nan 0.000 0.448 372 V N 0.125 120.056 119.914 0.029 0.000 2.358 372 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 372 V C 2.510 178.597 176.094 -0.013 0.000 1.047 372 V CA 2.065 64.386 62.300 0.034 0.000 1.035 372 V CB -0.518 31.346 31.823 0.068 0.000 0.658 372 V HN 0.460 nan 8.190 nan 0.000 0.452 373 K N -0.714 119.672 120.400 -0.024 0.000 2.025 373 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 373 K C 2.106 178.654 176.600 -0.087 0.000 1.049 373 K CA 1.488 57.757 56.287 -0.029 0.000 0.933 373 K CB -0.523 31.993 32.500 0.027 0.000 0.714 373 K HN 0.456 nan 8.250 nan 0.000 0.438 374 F N 2.979 122.701 119.950 -0.380 0.000 2.146 374 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 374 F C 1.760 177.400 175.800 -0.266 0.000 1.096 374 F CA 1.221 58.956 58.000 -0.442 0.000 1.275 374 F CB -0.123 38.300 39.000 -0.962 0.000 1.008 374 F HN 0.045 nan 8.300 nan 0.000 0.480 375 N N 0.650 119.303 118.700 -0.079 0.000 2.381 375 N HA -0.095 4.645 4.740 -0.001 0.000 0.182 375 N C 1.919 177.346 175.510 -0.138 0.000 1.025 375 N CA 0.999 54.002 53.050 -0.078 0.000 0.888 375 N CB -0.601 37.893 38.487 0.012 0.000 0.965 375 N HN 0.376 nan 8.380 nan 0.000 0.438 376 A N 0.940 123.675 122.820 -0.141 0.000 2.024 376 A HA -0.066 4.254 4.320 -0.001 0.000 0.220 376 A C 2.155 179.634 177.584 -0.175 0.000 1.164 376 A CA 0.791 52.755 52.037 -0.123 0.000 0.643 376 A CB -0.602 18.340 19.000 -0.098 0.000 0.806 376 A HN 0.251 nan 8.150 nan 0.000 0.451 377 L N -0.841 120.203 121.223 -0.297 0.000 2.362 377 L HA -0.084 4.255 4.340 -0.001 0.000 0.219 377 L C 0.201 176.899 176.870 -0.287 0.000 1.134 377 L CA 0.688 55.317 54.840 -0.351 0.000 0.807 377 L CB -0.692 41.023 42.059 -0.573 0.000 0.927 377 L HN 0.504 nan 8.230 nan 0.000 0.447 378 E N 0.574 120.648 120.200 -0.211 0.000 2.297 378 E HA -0.219 4.130 4.350 -0.001 0.000 0.228 378 E C -0.283 176.278 176.600 -0.064 0.000 1.213 378 E CA 0.043 56.385 56.400 -0.098 0.000 0.712 378 E CB -1.871 27.811 29.700 -0.030 0.000 1.202 378 E HN 0.464 nan 8.360 nan 0.000 0.376 379 L N 1.138 122.267 121.223 -0.157 0.000 2.439 379 L HA 0.316 4.655 4.340 -0.001 0.000 0.261 379 L C 0.863 177.737 176.870 0.006 0.000 1.153 379 L CA -0.344 54.433 54.840 -0.104 0.000 0.808 379 L CB 0.457 42.392 42.059 -0.207 0.000 1.126 379 L HN 0.167 nan 8.230 nan 0.000 0.460 380 D N -1.649 118.770 120.400 0.031 0.000 2.467 380 D HA 0.157 4.796 4.640 -0.001 0.000 0.245 380 D C 0.177 176.450 176.300 -0.044 0.000 1.038 380 D CA -0.672 53.334 54.000 0.009 0.000 1.038 380 D CB 0.775 41.565 40.800 -0.017 0.000 1.278 380 D HN 0.335 nan 8.370 nan 0.000 0.564 381 D N -0.439 119.948 120.400 -0.022 0.000 2.190 381 D HA -0.190 4.449 4.640 -0.001 0.000 0.200 381 D C 1.819 177.868 176.300 -0.419 0.000 0.992 381 D CA 1.926 55.861 54.000 -0.109 0.000 0.854 381 D CB -0.151 40.851 40.800 0.337 0.000 0.936 381 D HN 0.500 nan 8.370 nan 0.000 0.462 382 S N 0.441 115.795 115.700 -0.577 0.000 2.406 382 S HA -0.116 4.354 4.470 -0.001 0.000 0.228 382 S C 1.508 175.924 174.600 -0.306 0.000 1.020 382 S CA 0.725 58.474 58.200 -0.751 0.000 0.965 382 S CB 0.099 62.793 63.200 -0.843 0.000 0.798 382 S HN 0.036 nan 8.310 nan 0.000 0.488 383 D N 2.012 122.300 120.400 -0.186 0.000 2.103 383 D HA 0.058 4.698 4.640 -0.001 0.000 0.199 383 D C 2.062 178.357 176.300 -0.007 0.000 0.978 383 D CA 0.994 54.961 54.000 -0.055 0.000 0.829 383 D CB -0.417 40.377 40.800 -0.010 0.000 0.981 383 D HN 0.366 nan 8.370 nan 0.000 0.464 384 L N 1.082 122.275 121.223 -0.050 0.000 2.083 384 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 384 L C 2.610 179.447 176.870 -0.055 0.000 1.083 384 L CA 1.034 55.900 54.840 0.042 0.000 0.752 384 L CB -0.454 41.626 42.059 0.035 0.000 0.899 384 L HN -0.038 nan 8.230 nan 0.000 0.433 385 A N 0.408 123.009 122.820 -0.364 0.000 1.948 385 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 385 A C 2.189 179.858 177.584 0.143 0.000 1.177 385 A CA 1.861 53.779 52.037 -0.199 0.000 0.636 385 A CB -0.668 18.238 19.000 -0.157 0.000 0.815 385 A HN 0.434 nan 8.150 nan 0.000 0.449 386 I N -2.470 118.177 120.570 0.128 0.000 2.333 386 I HA -0.095 4.075 4.170 -0.001 0.000 0.246 386 I C 2.306 178.568 176.117 0.241 0.000 1.106 386 I CA 1.042 62.456 61.300 0.189 0.000 1.411 386 I CB -0.429 37.661 38.000 0.150 0.000 1.082 386 I HN 0.368 nan 8.210 nan 0.000 0.420 387 F N 2.232 122.246 119.950 0.107 0.000 2.161 387 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 387 F C 2.206 178.087 175.800 0.135 0.000 1.089 387 F CA 1.430 59.510 58.000 0.133 0.000 1.282 387 F CB -0.346 38.740 39.000 0.143 0.000 1.010 387 F HN -0.081 nan 8.300 nan 0.000 0.485 388 I N 0.031 120.573 120.570 -0.047 0.000 2.286 388 I HA -0.283 3.887 4.170 -0.001 0.000 0.248 388 I C 2.602 178.725 176.117 0.009 0.000 1.115 388 I CA 1.200 62.426 61.300 -0.123 0.000 1.392 388 I CB -0.810 37.168 38.000 -0.036 0.000 1.065 388 I HN 0.227 nan 8.210 nan 0.000 0.418 389 A N 0.059 122.982 122.820 0.171 0.000 2.014 389 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 389 A C 2.369 179.994 177.584 0.068 0.000 1.163 389 A CA 1.064 53.199 52.037 0.162 0.000 0.652 389 A CB -0.656 18.456 19.000 0.187 0.000 0.808 389 A HN 0.238 nan 8.150 nan 0.000 0.449 390 V N 0.584 120.525 119.914 0.046 0.000 2.427 390 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 390 V C 2.385 178.465 176.094 -0.023 0.000 1.051 390 V CA 1.460 63.791 62.300 0.052 0.000 1.048 390 V CB -0.589 31.316 31.823 0.137 0.000 0.666 390 V HN 0.495 nan 8.190 nan 0.000 0.456 391 I N -0.079 120.398 120.570 -0.155 0.000 2.142 391 I HA -0.216 3.953 4.170 -0.001 0.000 0.240 391 I C 2.356 178.446 176.117 -0.046 0.000 1.078 391 I CA 1.850 63.053 61.300 -0.161 0.000 1.343 391 I CB -1.049 36.778 38.000 -0.289 0.000 1.046 391 I HN 0.236 nan 8.210 nan 0.000 0.405 392 I N 0.309 120.865 120.570 -0.023 0.000 2.226 392 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 392 I C 1.290 177.456 176.117 0.083 0.000 1.100 392 I CA 0.890 62.205 61.300 0.024 0.000 1.374 392 I CB -0.179 37.809 38.000 -0.021 0.000 1.057 392 I HN 0.101 nan 8.210 nan 0.000 0.413 393 L N 1.310 122.582 121.223 0.081 0.000 2.873 393 L HA 0.117 4.457 4.340 -0.001 0.000 0.236 393 L C 1.502 178.417 176.870 0.075 0.000 1.375 393 L CA 0.449 55.354 54.840 0.108 0.000 1.239 393 L CB -0.691 41.437 42.059 0.115 0.000 1.603 393 L HN 0.170 nan 8.230 nan 0.000 0.430 394 S N 0.808 116.544 115.700 0.060 0.000 2.355 394 S HA 0.082 4.552 4.470 -0.001 0.000 0.210 394 S C 1.681 176.299 174.600 0.029 0.000 1.035 394 S CA 1.391 59.613 58.200 0.037 0.000 1.011 394 S CB 0.126 63.338 63.200 0.020 0.000 1.000 394 S HN 0.744 nan 8.310 nan 0.000 0.423 395 G N 0.382 109.192 108.800 0.016 0.000 2.259 395 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.217 395 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.217 395 G C 0.268 175.157 174.900 -0.018 0.000 1.001 395 G CA 0.375 45.479 45.100 0.006 0.000 0.627 395 G HN 0.445 nan 8.290 nan 0.000 0.501 396 D N 1.071 121.453 120.400 -0.029 0.000 2.358 396 D HA 0.198 4.838 4.640 -0.001 0.000 0.224 396 D C 1.097 177.332 176.300 -0.110 0.000 1.123 396 D CA -0.081 53.888 54.000 -0.051 0.000 0.833 396 D CB 0.160 40.940 40.800 -0.035 0.000 0.946 396 D HN 0.262 nan 8.370 nan 0.000 0.505 397 R N 1.094 121.514 120.500 -0.134 0.000 2.594 397 R HA 0.282 4.622 4.340 -0.001 0.000 0.272 397 R C -2.327 173.777 176.300 -0.327 0.000 1.074 397 R CA -1.876 54.046 56.100 -0.297 0.000 1.105 397 R CB -0.650 29.527 30.300 -0.205 0.000 1.008 397 R HN -0.059 nan 8.270 nan 0.000 0.472 398 P HA 0.131 nan 4.420 nan 0.000 0.271 398 P C 0.436 177.667 177.300 -0.114 0.000 1.233 398 P CA 0.438 63.356 63.100 -0.304 0.000 0.764 398 P CB 0.628 32.136 31.700 -0.320 0.000 0.825 399 G N 2.358 111.134 108.800 -0.041 0.000 2.141 399 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.231 399 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.231 399 G C -0.044 174.864 174.900 0.014 0.000 0.984 399 G CA -0.583 44.525 45.100 0.014 0.000 0.660 399 G HN 0.445 nan 8.290 nan 0.000 0.525 400 L N 0.507 121.725 121.223 -0.008 0.000 2.453 400 L HA 0.313 4.653 4.340 -0.001 0.000 0.272 400 L C 2.082 178.950 176.870 -0.003 0.000 1.182 400 L CA -0.489 54.350 54.840 -0.001 0.000 0.858 400 L CB 0.682 42.736 42.059 -0.010 0.000 1.120 400 L HN 0.118 nan 8.230 nan 0.000 0.474 401 L N 2.180 123.401 121.223 -0.003 0.000 2.071 401 L HA 0.045 4.384 4.340 -0.001 0.000 0.201 401 L C 0.966 177.831 176.870 -0.009 0.000 1.076 401 L CA 0.858 55.695 54.840 -0.006 0.000 0.755 401 L CB -0.153 41.901 42.059 -0.008 0.000 0.915 401 L HN 0.631 nan 8.230 nan 0.000 0.445 402 N N 0.142 118.835 118.700 -0.012 0.000 2.621 402 N HA 0.167 4.907 4.740 -0.001 0.000 0.237 402 N C 0.514 176.019 175.510 -0.009 0.000 0.997 402 N CA -0.050 52.992 53.050 -0.012 0.000 0.918 402 N CB 2.297 40.773 38.487 -0.017 0.000 1.122 402 N HN -0.109 nan 8.380 nan 0.000 0.510 403 V N 2.865 122.776 119.914 -0.005 0.000 2.488 403 V HA -0.117 4.003 4.120 -0.001 0.000 0.246 403 V C 2.542 178.638 176.094 0.004 0.000 1.046 403 V CA 1.037 63.336 62.300 -0.001 0.000 1.053 403 V CB -0.194 31.628 31.823 -0.003 0.000 0.679 403 V HN 0.553 nan 8.190 nan 0.000 0.458 404 K N 0.754 121.156 120.400 0.003 0.000 2.034 404 K HA -0.182 4.137 4.320 -0.001 0.000 0.214 404 K C 0.089 176.695 176.600 0.009 0.000 1.051 404 K CA 2.512 58.803 56.287 0.006 0.000 0.931 404 K CB -1.558 30.944 32.500 0.004 0.000 0.715 404 K HN 0.399 nan 8.250 nan 0.000 0.446 405 P HA -0.138 nan 4.420 nan 0.000 0.216 405 P C 1.661 178.969 177.300 0.014 0.000 1.153 405 P CA 1.198 64.300 63.100 0.004 0.000 0.848 405 P CB -0.107 31.588 31.700 -0.010 0.000 0.787 406 I N 0.675 121.254 120.570 0.014 0.000 2.286 406 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 406 I C 2.502 178.645 176.117 0.042 0.000 1.115 406 I CA 1.567 62.887 61.300 0.033 0.000 1.392 406 I CB -1.077 36.943 38.000 0.033 0.000 1.065 406 I HN -0.042 nan 8.210 nan 0.000 0.418 407 E N 0.116 120.335 120.200 0.033 0.000 2.150 407 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 407 E C 1.560 178.185 176.600 0.041 0.000 0.985 407 E CA 1.121 57.544 56.400 0.037 0.000 0.814 407 E CB -0.116 29.601 29.700 0.028 0.000 0.752 407 E HN 0.500 nan 8.360 nan 0.000 0.466 408 D N 0.709 121.130 120.400 0.035 0.000 2.117 408 D HA -0.092 4.547 4.640 -0.001 0.000 0.198 408 D C 1.971 178.298 176.300 0.045 0.000 0.982 408 D CA 0.739 54.761 54.000 0.035 0.000 0.828 408 D CB -0.097 40.718 40.800 0.026 0.000 0.967 408 D HN 0.181 nan 8.370 nan 0.000 0.464 409 I N 0.644 121.245 120.570 0.050 0.000 2.202 409 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 409 I C 2.600 178.761 176.117 0.074 0.000 1.091 409 I CA 1.006 62.343 61.300 0.063 0.000 1.368 409 I CB -0.190 37.856 38.000 0.076 0.000 1.058 409 I HN -0.009 nan 8.210 nan 0.000 0.410 410 Q N 0.545 120.390 119.800 0.076 0.000 2.084 410 Q HA -0.283 4.057 4.340 -0.001 0.000 0.202 410 Q C 1.978 178.033 176.000 0.091 0.000 0.978 410 Q CA 1.783 57.638 55.803 0.086 0.000 0.844 410 Q CB -0.125 28.662 28.738 0.081 0.000 0.898 410 Q HN 0.430 nan 8.270 nan 0.000 0.426 411 D N 0.029 120.475 120.400 0.076 0.000 2.158 411 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 411 D C 1.543 177.887 176.300 0.074 0.000 0.995 411 D CA 1.215 55.261 54.000 0.076 0.000 0.846 411 D CB -0.013 40.822 40.800 0.058 0.000 0.941 411 D HN 0.193 nan 8.370 nan 0.000 0.456 412 N N -0.129 118.611 118.700 0.066 0.000 2.080 412 N HA -0.058 4.682 4.740 -0.001 0.000 0.189 412 N C 2.152 177.705 175.510 0.070 0.000 1.036 412 N CA 0.747 53.833 53.050 0.059 0.000 0.846 412 N CB -0.356 38.164 38.487 0.055 0.000 1.015 412 N HN 0.185 nan 8.380 nan 0.000 0.423 413 L N 0.157 121.434 121.223 0.089 0.000 2.083 413 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 413 L C 2.188 179.133 176.870 0.125 0.000 1.083 413 L CA 0.778 55.682 54.840 0.107 0.000 0.752 413 L CB -0.463 41.667 42.059 0.119 0.000 0.899 413 L HN 0.222 nan 8.230 nan 0.000 0.433 414 L N -0.828 120.484 121.223 0.149 0.000 2.046 414 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 414 L C 2.777 179.694 176.870 0.078 0.000 1.077 414 L CA 1.303 56.274 54.840 0.218 0.000 0.747 414 L CB -0.532 41.691 42.059 0.272 0.000 0.896 414 L HN 0.353 nan 8.230 nan 0.000 0.432 415 Q N -0.234 119.588 119.800 0.036 0.000 2.061 415 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 415 Q C 2.452 178.404 176.000 -0.080 0.000 0.984 415 Q CA 1.737 57.515 55.803 -0.042 0.000 0.846 415 Q CB -0.355 28.380 28.738 -0.005 0.000 0.902 415 Q HN 0.573 nan 8.270 nan 0.000 0.421 416 A N 0.876 123.686 122.820 -0.017 0.000 1.933 416 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 416 A C 2.040 179.606 177.584 -0.031 0.000 1.175 416 A CA 1.241 53.272 52.037 -0.009 0.000 0.628 416 A CB -0.505 18.518 19.000 0.039 0.000 0.814 416 A HN 0.341 nan 8.150 nan 0.000 0.444 417 L N -0.040 121.174 121.223 -0.016 0.000 2.109 417 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 417 L C 2.189 178.943 176.870 -0.193 0.000 1.086 417 L CA 2.527 57.370 54.840 0.004 0.000 0.760 417 L CB -0.602 41.572 42.059 0.192 0.000 0.910 417 L HN 0.589 nan 8.230 nan 0.000 0.437 418 E N -0.852 119.015 120.200 -0.555 0.000 2.110 418 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 418 E C 2.107 178.466 176.600 -0.402 0.000 0.988 418 E CA 1.339 57.162 56.400 -0.962 0.000 0.804 418 E CB -0.138 28.755 29.700 -1.346 0.000 0.745 418 E HN 0.450 nan 8.360 nan 0.000 0.458 419 L N 1.194 122.271 121.223 -0.244 0.000 2.049 419 L HA -0.133 4.207 4.340 -0.001 0.000 0.203 419 L C 2.483 179.301 176.870 -0.087 0.000 1.074 419 L CA 2.088 56.849 54.840 -0.133 0.000 0.749 419 L CB -0.912 41.094 42.059 -0.089 0.000 0.907 419 L HN 0.139 nan 8.230 nan 0.000 0.439 420 Q N -0.209 119.549 119.800 -0.070 0.000 2.152 420 Q HA -0.221 4.119 4.340 -0.001 0.000 0.206 420 Q C 2.000 177.997 176.000 -0.005 0.000 0.985 420 Q CA 2.296 58.078 55.803 -0.036 0.000 0.863 420 Q CB -0.618 28.107 28.738 -0.022 0.000 0.904 420 Q HN 0.639 nan 8.270 nan 0.000 0.422 421 L N -0.345 120.872 121.223 -0.010 0.000 2.109 421 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 421 L C 2.567 179.482 176.870 0.076 0.000 1.086 421 L CA 1.394 56.269 54.840 0.059 0.000 0.760 421 L CB -0.404 41.662 42.059 0.011 0.000 0.910 421 L HN 0.251 nan 8.230 nan 0.000 0.437 422 K N 0.518 120.918 120.400 0.001 0.000 2.116 422 K HA -0.078 4.242 4.320 -0.001 0.000 0.203 422 K C 2.149 178.747 176.600 -0.002 0.000 1.052 422 K CA 0.702 56.992 56.287 0.005 0.000 0.952 422 K CB 0.149 32.634 32.500 -0.025 0.000 0.729 422 K HN 0.199 nan 8.250 nan 0.000 0.446 423 L N 0.796 122.006 121.223 -0.020 0.000 2.027 423 L HA -0.164 4.176 4.340 -0.001 0.000 0.206 423 L C 2.195 179.028 176.870 -0.062 0.000 1.074 423 L CA 1.202 56.020 54.840 -0.037 0.000 0.745 423 L CB -0.462 41.573 42.059 -0.041 0.000 0.898 423 L HN 0.235 nan 8.230 nan 0.000 0.433 424 N N -0.904 117.757 118.700 -0.066 0.000 2.409 424 N HA -0.110 4.630 4.740 -0.001 0.000 0.179 424 N C 0.150 175.399 175.510 -0.435 0.000 1.032 424 N CA 0.836 53.768 53.050 -0.198 0.000 0.898 424 N CB 0.139 38.536 38.487 -0.150 0.000 0.971 424 N HN 0.361 nan 8.380 nan 0.000 0.441 425 H N -1.898 117.139 119.070 -0.056 0.000 2.616 425 H HA 0.299 4.855 4.556 -0.001 0.000 0.229 425 H C -1.930 173.374 175.328 -0.040 0.000 1.418 425 H CA -1.342 54.675 56.048 -0.051 0.000 1.248 425 H CB 1.288 31.015 29.762 -0.057 0.000 1.822 425 H HN 0.148 nan 8.280 nan 0.000 0.522 426 P HA -0.225 nan 4.420 nan 0.000 0.217 426 P C 1.352 178.662 177.300 0.016 0.000 1.151 426 P CA 1.362 64.466 63.100 0.007 0.000 0.849 426 P CB 0.555 32.245 31.700 -0.018 0.000 0.787 427 E N -0.983 119.229 120.200 0.020 0.000 2.170 427 E HA 0.019 4.368 4.350 -0.001 0.000 0.191 427 E C 0.855 177.469 176.600 0.024 0.000 0.981 427 E CA 0.449 56.859 56.400 0.016 0.000 0.830 427 E CB -0.736 28.969 29.700 0.008 0.000 0.775 427 E HN 0.072 nan 8.360 nan 0.000 0.470 428 S N 1.506 117.235 115.700 0.049 0.000 2.457 428 S HA 0.041 4.511 4.470 -0.001 0.000 0.294 428 S C 0.141 174.746 174.600 0.008 0.000 1.201 428 S CA -0.097 58.116 58.200 0.022 0.000 1.112 428 S CB -0.068 63.141 63.200 0.015 0.000 1.018 428 S HN 0.006 nan 8.310 nan 0.000 0.511 429 S N 4.169 119.868 115.700 -0.002 0.000 2.481 429 S HA 0.169 4.638 4.470 -0.001 0.000 0.276 429 S C 0.444 175.042 174.600 -0.003 0.000 1.247 429 S CA -0.135 58.066 58.200 0.002 0.000 1.053 429 S CB 0.021 63.221 63.200 -0.001 0.000 0.925 429 S HN 0.841 nan 8.310 nan 0.000 0.491 430 Q N 1.811 121.621 119.800 0.017 0.000 2.481 430 Q HA -0.201 4.139 4.340 -0.001 0.000 0.258 430 Q C 0.652 176.656 176.000 0.007 0.000 0.961 430 Q CA 0.681 56.500 55.803 0.026 0.000 1.121 430 Q CB -1.980 26.762 28.738 0.007 0.000 1.503 430 Q HN 0.805 nan 8.270 nan 0.000 0.544 431 L N -0.284 120.933 121.223 -0.010 0.000 2.043 431 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 431 L C 1.878 178.739 176.870 -0.015 0.000 1.075 431 L CA 2.517 57.314 54.840 -0.072 0.000 0.752 431 L CB -0.652 41.321 42.059 -0.143 0.000 0.891 431 L HN 0.385 nan 8.230 nan 0.000 0.432 432 F N 0.467 120.357 119.950 -0.100 0.000 2.087 432 F HA -0.297 4.229 4.527 -0.001 0.000 0.299 432 F C 2.267 178.034 175.800 -0.055 0.000 1.100 432 F CA 1.773 59.730 58.000 -0.070 0.000 1.226 432 F CB -0.999 37.984 39.000 -0.029 0.000 0.983 432 F HN 0.186 nan 8.300 nan 0.000 0.479 433 A N -0.074 122.649 122.820 -0.161 0.000 1.897 433 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 433 A C 2.274 179.758 177.584 -0.167 0.000 1.181 433 A CA 1.413 53.305 52.037 -0.243 0.000 0.620 433 A CB -0.606 18.323 19.000 -0.118 0.000 0.821 433 A HN 0.429 nan 8.150 nan 0.000 0.443 434 K N -0.755 119.574 120.400 -0.118 0.000 2.103 434 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 434 K C 1.886 178.405 176.600 -0.135 0.000 1.048 434 K CA 1.388 57.610 56.287 -0.109 0.000 0.930 434 K CB -0.347 32.086 32.500 -0.112 0.000 0.716 434 K HN 0.411 nan 8.250 nan 0.000 0.444 435 L N 1.327 122.433 121.223 -0.196 0.000 2.005 435 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 435 L C 1.860 178.624 176.870 -0.178 0.000 1.072 435 L CA 1.499 56.175 54.840 -0.274 0.000 0.744 435 L CB -0.378 41.467 42.059 -0.357 0.000 0.895 435 L HN 0.095 nan 8.230 nan 0.000 0.433 436 L N -0.769 120.351 121.223 -0.173 0.000 2.187 436 L HA -0.226 4.113 4.340 -0.001 0.000 0.213 436 L C 2.570 179.445 176.870 0.008 0.000 1.100 436 L CA 1.159 55.958 54.840 -0.068 0.000 0.765 436 L CB -0.588 41.322 42.059 -0.248 0.000 0.904 436 L HN 0.462 nan 8.230 nan 0.000 0.437 437 Q N -0.375 119.414 119.800 -0.019 0.000 2.172 437 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 437 Q C 1.886 177.944 176.000 0.097 0.000 0.964 437 Q CA 0.642 56.460 55.803 0.024 0.000 0.855 437 Q CB 0.020 28.758 28.738 0.000 0.000 0.918 437 Q HN 0.309 nan 8.270 nan 0.000 0.444 438 K N 0.598 121.087 120.400 0.148 0.000 2.442 438 K HA -0.058 4.261 4.320 -0.001 0.000 0.199 438 K C 1.673 178.454 176.600 0.302 0.000 1.044 438 K CA 0.814 57.282 56.287 0.302 0.000 0.941 438 K CB -0.078 32.709 32.500 0.477 0.000 0.759 438 K HN 0.378 nan 8.250 nan 0.000 0.472 439 M N 0.342 120.089 119.600 0.245 0.000 2.374 439 M HA -0.124 4.356 4.480 -0.001 0.000 0.264 439 M C 2.129 178.488 176.300 0.099 0.000 1.067 439 M CA 1.673 57.097 55.300 0.207 0.000 1.103 439 M CB -0.585 32.136 32.600 0.202 0.000 1.402 439 M HN 0.199 nan 8.290 nan 0.000 0.444 440 T N -2.438 112.167 114.554 0.084 0.000 2.857 440 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 440 T C 1.036 175.747 174.700 0.019 0.000 1.048 440 T CA 1.660 63.787 62.100 0.045 0.000 1.139 440 T CB -0.486 68.407 68.868 0.042 0.000 0.874 440 T HN 0.287 nan 8.240 nan 0.000 0.455 441 D N 1.460 121.883 120.400 0.039 0.000 2.117 441 D HA 0.032 4.672 4.640 -0.001 0.000 0.197 441 D C 2.049 178.200 176.300 -0.247 0.000 0.987 441 D CA 0.810 54.794 54.000 -0.026 0.000 0.829 441 D CB -0.394 40.505 40.800 0.165 0.000 0.961 441 D HN 0.321 nan 8.370 nan 0.000 0.460 442 L N 0.049 121.103 121.223 -0.280 0.000 2.017 442 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 442 L C 2.481 179.277 176.870 -0.123 0.000 1.073 442 L CA 1.027 55.675 54.840 -0.320 0.000 0.745 442 L CB -0.255 41.706 42.059 -0.162 0.000 0.894 442 L HN -0.046 nan 8.230 nan 0.000 0.432 443 R N 0.036 120.511 120.500 -0.042 0.000 2.091 443 R HA -0.224 4.116 4.340 -0.001 0.000 0.238 443 R C 2.325 178.618 176.300 -0.011 0.000 1.136 443 R CA 1.651 57.757 56.100 0.010 0.000 0.959 443 R CB -0.397 29.918 30.300 0.025 0.000 0.856 443 R HN 0.349 nan 8.270 nan 0.000 0.437 444 Q N -0.160 119.611 119.800 -0.048 0.000 2.124 444 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 444 Q C 1.758 177.701 176.000 -0.096 0.000 0.977 444 Q CA 1.427 57.197 55.803 -0.054 0.000 0.850 444 Q CB 0.072 28.781 28.738 -0.048 0.000 0.901 444 Q HN 0.383 nan 8.270 nan 0.000 0.429 445 I N 0.223 120.681 120.570 -0.187 0.000 2.142 445 I HA -0.231 3.939 4.170 -0.001 0.000 0.240 445 I C 2.458 178.453 176.117 -0.204 0.000 1.078 445 I CA 0.871 61.974 61.300 -0.327 0.000 1.343 445 I CB -1.330 36.251 38.000 -0.698 0.000 1.046 445 I HN 0.092 nan 8.210 nan 0.000 0.405 446 V N 0.807 120.714 119.914 -0.012 0.000 2.255 446 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 446 V C 2.630 178.798 176.094 0.122 0.000 1.051 446 V CA 2.453 64.882 62.300 0.214 0.000 1.018 446 V CB -1.170 30.807 31.823 0.257 0.000 0.641 446 V HN 0.431 nan 8.190 nan 0.000 0.445 447 T N -0.765 113.825 114.554 0.060 0.000 2.665 447 T HA -0.294 4.056 4.350 -0.001 0.000 0.268 447 T C 1.922 176.617 174.700 -0.009 0.000 1.035 447 T CA 2.167 64.285 62.100 0.030 0.000 1.151 447 T CB -0.224 68.653 68.868 0.014 0.000 0.862 447 T HN 0.650 nan 8.240 nan 0.000 0.438 448 E N -0.588 119.594 120.200 -0.029 0.000 2.072 448 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 448 E C 2.077 178.630 176.600 -0.078 0.000 0.985 448 E CA 1.082 57.443 56.400 -0.065 0.000 0.801 448 E CB -0.111 29.541 29.700 -0.080 0.000 0.750 448 E HN 0.640 nan 8.360 nan 0.000 0.452 449 H N -0.189 118.810 119.070 -0.118 0.000 2.352 449 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 449 H C 1.832 177.078 175.328 -0.137 0.000 1.097 449 H CA 2.141 58.137 56.048 -0.087 0.000 1.311 449 H CB -0.042 29.743 29.762 0.039 0.000 1.377 449 H HN 0.046 nan 8.280 nan 0.000 0.504 450 V N 0.489 120.319 119.914 -0.139 0.000 2.358 450 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 450 V C 2.536 178.480 176.094 -0.250 0.000 1.047 450 V CA 1.922 64.040 62.300 -0.303 0.000 1.035 450 V CB -0.624 31.066 31.823 -0.222 0.000 0.658 450 V HN 0.474 nan 8.190 nan 0.000 0.452 451 Q N -0.232 119.460 119.800 -0.180 0.000 2.096 451 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 451 Q C 2.216 178.086 176.000 -0.217 0.000 0.982 451 Q CA 1.605 57.311 55.803 -0.163 0.000 0.850 451 Q CB -0.313 28.348 28.738 -0.128 0.000 0.901 451 Q HN 0.530 nan 8.270 nan 0.000 0.422 452 L N 0.369 121.413 121.223 -0.298 0.000 2.179 452 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 452 L C 2.189 178.828 176.870 -0.384 0.000 1.096 452 L CA 0.759 55.349 54.840 -0.416 0.000 0.779 452 L CB -0.572 41.120 42.059 -0.612 0.000 0.922 452 L HN 0.245 nan 8.230 nan 0.000 0.443 453 L N -0.052 120.971 121.223 -0.334 0.000 2.056 453 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 453 L C 2.622 179.412 176.870 -0.134 0.000 1.078 453 L CA 1.544 56.286 54.840 -0.163 0.000 0.749 453 L CB -0.529 41.336 42.059 -0.322 0.000 0.901 453 L HN 0.253 nan 8.230 nan 0.000 0.433 454 Q N -0.986 118.711 119.800 -0.171 0.000 2.224 454 Q HA -0.097 4.243 4.340 -0.001 0.000 0.203 454 Q C 2.296 178.225 176.000 -0.119 0.000 0.970 454 Q CA 1.346 57.074 55.803 -0.124 0.000 0.865 454 Q CB -0.335 28.334 28.738 -0.115 0.000 0.922 454 Q HN 0.428 nan 8.270 nan 0.000 0.445 455 V N 1.201 121.023 119.914 -0.153 0.000 2.307 455 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 455 V C 2.255 178.251 176.094 -0.163 0.000 1.045 455 V CA 1.103 63.310 62.300 -0.155 0.000 1.024 455 V CB -0.446 31.262 31.823 -0.191 0.000 0.651 455 V HN 0.258 nan 8.190 nan 0.000 0.449 456 I N 0.444 120.897 120.570 -0.196 0.000 2.264 456 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 456 I C 2.391 178.404 176.117 -0.173 0.000 1.111 456 I CA 1.713 62.861 61.300 -0.253 0.000 1.382 456 I CB -1.326 36.482 38.000 -0.320 0.000 1.060 456 I HN 0.399 nan 8.210 nan 0.000 0.418 457 K N 1.456 121.789 120.400 -0.112 0.000 2.209 457 K HA -0.178 4.141 4.320 -0.001 0.000 0.204 457 K C 1.962 178.528 176.600 -0.056 0.000 1.048 457 K CA 1.331 57.580 56.287 -0.064 0.000 0.940 457 K CB 0.159 32.634 32.500 -0.042 0.000 0.729 457 K HN 0.317 nan 8.250 nan 0.000 0.451 458 K N -0.644 119.714 120.400 -0.069 0.000 2.202 458 K HA -0.012 4.308 4.320 -0.001 0.000 0.201 458 K C 2.165 178.734 176.600 -0.050 0.000 1.051 458 K CA 1.300 57.555 56.287 -0.053 0.000 0.977 458 K CB 0.233 32.700 32.500 -0.055 0.000 0.792 458 K HN 0.292 nan 8.250 nan 0.000 0.469 459 T N 0.286 114.799 114.554 -0.067 0.000 2.732 459 T HA -0.044 4.306 4.350 -0.001 0.000 0.261 459 T C 0.832 175.514 174.700 -0.032 0.000 1.040 459 T CA 0.688 62.757 62.100 -0.051 0.000 1.145 459 T CB -0.146 68.684 68.868 -0.065 0.000 0.866 459 T HN -0.075 nan 8.240 nan 0.000 0.427 460 E N 3.068 123.244 120.200 -0.041 0.000 1.893 460 E HA 0.200 4.550 4.350 -0.001 0.000 0.269 460 E C 1.161 177.753 176.600 -0.014 0.000 1.129 460 E CA 0.026 56.418 56.400 -0.013 0.000 0.904 460 E CB 0.707 30.407 29.700 -0.001 0.000 1.077 460 E HN 0.722 nan 8.360 nan 0.000 0.407 461 T N -1.497 113.054 114.554 -0.005 0.000 2.995 461 T HA -0.151 4.199 4.350 -0.001 0.000 0.269 461 T C 0.889 175.595 174.700 0.010 0.000 1.091 461 T CA 0.794 62.894 62.100 -0.001 0.000 1.128 461 T CB 0.038 68.906 68.868 -0.001 0.000 0.891 461 T HN 0.261 nan 8.240 nan 0.000 0.492 462 D N 0.034 120.443 120.400 0.015 0.000 2.325 462 D HA 0.163 4.802 4.640 -0.001 0.000 0.225 462 D C 0.437 176.759 176.300 0.036 0.000 1.096 462 D CA -0.359 53.655 54.000 0.024 0.000 0.844 462 D CB -0.238 40.575 40.800 0.022 0.000 0.925 462 D HN 0.430 nan 8.370 nan 0.000 0.513 463 M N 1.387 121.007 119.600 0.034 0.000 2.336 463 M HA 0.310 4.790 4.480 -0.001 0.000 0.342 463 M C -0.775 175.567 176.300 0.071 0.000 1.128 463 M CA -0.406 54.927 55.300 0.055 0.000 1.016 463 M CB 1.765 34.376 32.600 0.018 0.000 1.665 463 M HN -0.037 nan 8.290 nan 0.000 0.445 464 S N 4.111 119.877 115.700 0.110 0.000 2.621 464 S HA 0.770 5.240 4.470 -0.001 0.000 0.302 464 S C -1.044 173.637 174.600 0.136 0.000 1.093 464 S CA -0.980 57.280 58.200 0.101 0.000 1.017 464 S CB 2.000 65.248 63.200 0.079 0.000 1.077 464 S HN 0.734 nan 8.310 nan 0.000 0.517 465 L N 2.812 124.096 121.223 0.102 0.000 2.388 465 L HA 0.393 4.733 4.340 -0.001 0.000 0.267 465 L C -0.185 176.732 176.870 0.079 0.000 0.995 465 L CA -0.296 54.609 54.840 0.109 0.000 0.864 465 L CB 0.713 42.862 42.059 0.150 0.000 1.216 465 L HN 0.999 nan 8.230 nan 0.000 0.430 466 H N 5.870 124.883 119.070 -0.094 0.000 3.185 466 H HA -0.120 4.436 4.556 -0.001 0.000 0.292 466 H C -1.756 173.561 175.328 -0.018 0.000 0.923 466 H CA 0.256 56.249 56.048 -0.091 0.000 1.364 466 H CB 0.835 30.468 29.762 -0.216 0.000 1.243 466 H HN 0.524 nan 8.280 nan 0.000 0.570 467 P HA -0.215 nan 4.420 nan 0.000 0.215 467 P C 2.121 179.530 177.300 0.182 0.000 1.157 467 P CA 0.799 63.985 63.100 0.143 0.000 0.874 467 P CB 0.183 31.929 31.700 0.077 0.000 0.790 468 L N -1.045 120.357 121.223 0.298 0.000 2.012 468 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 468 L C 1.988 178.847 176.870 -0.019 0.000 1.073 468 L CA 2.119 56.995 54.840 0.060 0.000 0.748 468 L CB -1.313 40.686 42.059 -0.100 0.000 0.891 468 L HN -0.006 nan 8.230 nan 0.000 0.431 469 L N -0.063 121.156 121.223 -0.007 0.000 2.201 469 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 469 L C 2.749 179.642 176.870 0.039 0.000 1.105 469 L CA 1.498 56.322 54.840 -0.026 0.000 0.775 469 L CB -0.783 41.310 42.059 0.056 0.000 0.913 469 L HN 0.386 nan 8.230 nan 0.000 0.440 470 Q N -1.267 118.598 119.800 0.109 0.000 2.172 470 Q HA -0.206 4.134 4.340 -0.001 0.000 0.200 470 Q C 1.905 177.947 176.000 0.071 0.000 0.964 470 Q CA 1.045 56.931 55.803 0.138 0.000 0.855 470 Q CB 0.060 28.864 28.738 0.110 0.000 0.918 470 Q HN 0.351 nan 8.270 nan 0.000 0.444 471 E N 1.057 121.268 120.200 0.018 0.000 2.152 471 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 471 E C 1.662 178.218 176.600 -0.074 0.000 0.983 471 E CA 0.764 57.156 56.400 -0.014 0.000 0.818 471 E CB 0.009 29.702 29.700 -0.012 0.000 0.758 471 E HN 0.183 nan 8.360 nan 0.000 0.467 472 I N 0.212 120.691 120.570 -0.152 0.000 2.133 472 I HA -0.240 3.929 4.170 -0.001 0.000 0.238 472 I C 1.788 177.743 176.117 -0.269 0.000 1.074 472 I CA 1.334 62.468 61.300 -0.276 0.000 1.342 472 I CB -1.503 36.245 38.000 -0.420 0.000 1.053 472 I HN 0.153 nan 8.210 nan 0.000 0.404 473 Y N 1.186 121.453 120.300 -0.055 0.000 2.574 473 Y HA -0.035 4.515 4.550 -0.001 0.000 0.294 473 Y C 1.421 177.289 175.900 -0.054 0.000 1.142 473 Y CA -0.000 58.059 58.100 -0.069 0.000 1.314 473 Y CB -0.759 37.675 38.460 -0.044 0.000 0.991 473 Y HN 0.127 nan 8.280 nan 0.000 0.555 474 K N 2.073 122.519 120.400 0.075 0.000 2.419 474 K HA -0.096 4.223 4.320 -0.001 0.000 0.282 474 K C -0.395 176.220 176.600 0.026 0.000 1.056 474 K CA 0.338 56.654 56.287 0.047 0.000 1.035 474 K CB -0.100 32.415 32.500 0.026 0.000 0.921 474 K HN 0.279 nan 8.250 nan 0.000 0.472 475 D N 1.901 122.328 120.400 0.044 0.000 2.708 475 D HA -0.243 4.397 4.640 -0.001 0.000 0.236 475 D C 0.073 176.416 176.300 0.072 0.000 1.146 475 D CA 0.681 54.714 54.000 0.054 0.000 0.662 475 D CB -0.888 39.944 40.800 0.052 0.000 1.059 475 D HN 0.345 nan 8.370 nan 0.000 0.428 476 L N 0.000 121.260 121.223 0.062 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.884 54.840 0.073 0.000 0.813 476 L CB 0.000 42.084 42.059 0.041 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502