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 3kmg_1_A DATA FIRST_RESID 209 DATA SEQUENCE ADLRALAKHL YDSYIKSFPL TKAKARAILT GKTTDKSPFV IYDMNSLMMG DATA SEQUENCE EDKIKXXXXX XXXEQSKEVA IRIFQGCQFR SVEAVQEITE YAKSIPGFVN DATA SEQUENCE LDLNDQVTLL KYGVHEIIYT MLASLMNKDG VLISEGQGFM TREFLKSLRK DATA SEQUENCE PFGDFMEPKF EFAVKFNALE LDDSDLAIFI AVIILSGDRP GLLNVKPIED DATA SEQUENCE IQDNLLQALE LQLKLNHPES SQLFAKLLQK MTDLRQIVTE HVQLLQVIKK DATA SEQUENCE TETXMSLHPL LQEIYKDL 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 209 A HA 0.000 nan 4.320 nan 0.000 0.244 209 A C 0.000 177.587 177.584 0.005 0.000 1.274 209 A CA 0.000 52.040 52.037 0.004 0.000 0.836 209 A CB 0.000 19.007 19.000 0.011 0.000 0.831 210 D N 2.141 122.544 120.400 0.005 0.000 2.365 210 D HA 0.355 5.005 4.640 0.016 0.000 0.237 210 D C 0.947 177.257 176.300 0.016 0.000 1.190 210 D CA -0.195 53.810 54.000 0.009 0.000 0.867 210 D CB 0.700 41.506 40.800 0.009 0.000 1.050 210 D HN 0.467 nan 8.370 nan 0.000 0.491 211 L N 3.609 124.840 121.223 0.013 0.000 2.141 211 L HA -0.107 4.243 4.340 0.016 0.000 0.209 211 L C 2.341 179.227 176.870 0.025 0.000 1.094 211 L CA 0.517 55.368 54.840 0.018 0.000 0.763 211 L CB -0.170 41.891 42.059 0.003 0.000 0.908 211 L HN 0.233 nan 8.230 nan 0.000 0.437 212 R N 0.357 120.869 120.500 0.019 0.000 2.090 212 R HA 0.023 4.373 4.340 0.016 0.000 0.228 212 R C 2.307 178.633 176.300 0.044 0.000 1.110 212 R CA 1.274 57.387 56.100 0.023 0.000 0.973 212 R CB -0.900 29.406 30.300 0.010 0.000 0.869 212 R HN 0.291 nan 8.270 nan 0.000 0.440 213 A N 1.414 124.260 122.820 0.044 0.000 1.898 213 A HA -0.113 4.217 4.320 0.016 0.000 0.216 213 A C 2.168 179.811 177.584 0.098 0.000 1.181 213 A CA 0.970 53.044 52.037 0.062 0.000 0.620 213 A CB -0.485 18.539 19.000 0.040 0.000 0.819 213 A HN 0.192 nan 8.150 nan 0.000 0.442 214 L N -0.004 121.268 121.223 0.083 0.000 2.012 214 L HA -0.095 4.254 4.340 0.016 0.000 0.210 214 L C 2.677 179.645 176.870 0.164 0.000 1.073 214 L CA 2.321 57.230 54.840 0.116 0.000 0.748 214 L CB -0.986 41.121 42.059 0.079 0.000 0.891 214 L HN 0.346 nan 8.230 nan 0.000 0.431 215 A N -0.616 122.276 122.820 0.120 0.000 1.908 215 A HA -0.297 4.033 4.320 0.016 0.000 0.218 215 A C 2.477 180.154 177.584 0.155 0.000 1.181 215 A CA 2.169 54.278 52.037 0.121 0.000 0.627 215 A CB -0.665 18.376 19.000 0.068 0.000 0.818 215 A HN 0.540 nan 8.150 nan 0.000 0.445 216 K N -1.263 119.224 120.400 0.146 0.000 2.025 216 K HA -0.245 4.085 4.320 0.016 0.000 0.207 216 K C 2.054 178.787 176.600 0.221 0.000 1.049 216 K CA 1.765 58.159 56.287 0.177 0.000 0.933 216 K CB -0.370 32.209 32.500 0.132 0.000 0.714 216 K HN 0.670 nan 8.250 nan 0.000 0.438 217 H N 0.667 119.809 119.070 0.121 0.000 2.319 217 H HA -0.132 4.434 4.556 0.017 0.000 0.297 217 H C 1.859 177.273 175.328 0.143 0.000 1.097 217 H CA 2.315 58.426 56.048 0.106 0.000 1.285 217 H CB -0.254 29.547 29.762 0.065 0.000 1.368 217 H HN 0.166 nan 8.280 nan 0.000 0.495 218 L N -0.947 120.343 121.223 0.111 0.000 2.017 218 L HA -0.205 4.145 4.340 0.016 0.000 0.208 218 L C 2.350 179.379 176.870 0.264 0.000 1.073 218 L CA 1.567 56.504 54.840 0.161 0.000 0.745 218 L CB -0.712 41.507 42.059 0.266 0.000 0.894 218 L HN 0.341 nan 8.230 nan 0.000 0.432 219 Y N 1.366 121.731 120.300 0.108 0.000 2.128 219 Y HA -0.322 4.233 4.550 0.008 0.000 0.284 219 Y C 2.295 178.283 175.900 0.145 0.000 1.154 219 Y CA 1.887 60.043 58.100 0.093 0.000 1.149 219 Y CB -0.346 38.138 38.460 0.040 0.000 0.976 219 Y HN 0.239 nan 8.280 nan 0.000 0.505 220 D N -1.017 119.384 120.400 0.001 0.000 2.144 220 D HA -0.176 4.474 4.640 0.016 0.000 0.199 220 D C 2.421 178.658 176.300 -0.105 0.000 0.984 220 D CA 1.588 55.527 54.000 -0.101 0.000 0.834 220 D CB -0.524 40.270 40.800 -0.010 0.000 0.955 220 D HN 0.346 nan 8.370 nan 0.000 0.465 221 S N -0.940 114.713 115.700 -0.078 0.000 2.387 221 S HA -0.171 4.308 4.470 0.016 0.000 0.226 221 S C 1.939 176.629 174.600 0.150 0.000 1.026 221 S CA 0.490 58.678 58.200 -0.019 0.000 0.972 221 S CB -0.317 62.810 63.200 -0.122 0.000 0.814 221 S HN 0.332 nan 8.310 nan 0.000 0.477 222 Y N 1.994 122.356 120.300 0.104 0.000 2.145 222 Y HA -0.094 4.464 4.550 0.013 0.000 0.286 222 Y C 1.916 177.788 175.900 -0.047 0.000 1.145 222 Y CA 1.647 59.747 58.100 -0.000 0.000 1.148 222 Y CB -0.360 38.083 38.460 -0.029 0.000 0.981 222 Y HN 0.215 nan 8.280 nan 0.000 0.507 223 I N 1.387 121.944 120.570 -0.021 0.000 2.208 223 I HA -0.310 3.870 4.170 0.016 0.000 0.245 223 I C 2.628 178.659 176.117 -0.144 0.000 1.097 223 I CA 2.137 63.353 61.300 -0.141 0.000 1.363 223 I CB -1.840 35.994 38.000 -0.277 0.000 1.051 223 I HN 0.429 nan 8.210 nan 0.000 0.413 224 K N 0.325 120.643 120.400 -0.137 0.000 2.148 224 K HA -0.073 4.257 4.320 0.016 0.000 0.204 224 K C 2.183 178.656 176.600 -0.212 0.000 1.050 224 K CA 1.677 57.881 56.287 -0.138 0.000 0.942 224 K CB -0.919 31.517 32.500 -0.107 0.000 0.724 224 K HN 0.412 nan 8.250 nan 0.000 0.446 225 S N -0.503 114.992 115.700 -0.341 0.000 2.439 225 S HA 0.285 4.765 4.470 0.016 0.000 0.224 225 S C -0.145 174.010 174.600 -0.742 0.000 1.029 225 S CA -0.053 57.782 58.200 -0.608 0.000 0.946 225 S CB 0.061 62.722 63.200 -0.899 0.000 0.797 225 S HN 0.433 nan 8.310 nan 0.000 0.504 226 F N 1.607 121.361 119.950 -0.326 0.000 2.382 226 F HA 0.428 4.963 4.527 0.014 0.000 0.361 226 F C -2.154 173.487 175.800 -0.264 0.000 1.109 226 F CA -2.496 55.285 58.000 -0.364 0.000 1.031 226 F CB 1.240 39.859 39.000 -0.635 0.000 1.234 226 F HN -0.078 nan 8.300 nan 0.000 0.445 227 P HA -0.069 nan 4.420 nan 0.000 0.222 227 P C 0.009 177.306 177.300 -0.004 0.000 1.153 227 P CA 0.788 63.871 63.100 -0.028 0.000 0.798 227 P CB 0.529 32.213 31.700 -0.025 0.000 0.796 228 L N 1.096 122.321 121.223 0.003 0.000 2.283 228 L HA 0.339 4.689 4.340 0.016 0.000 0.281 228 L C 0.186 177.058 176.870 0.003 0.000 1.033 228 L CA -0.658 54.190 54.840 0.014 0.000 0.848 228 L CB -0.036 42.038 42.059 0.024 0.000 1.226 228 L HN -0.109 nan 8.230 nan 0.000 0.429 229 T N 0.239 114.813 114.554 0.034 0.000 2.847 229 T HA 0.242 4.602 4.350 0.016 0.000 0.279 229 T C 1.052 175.818 174.700 0.110 0.000 0.984 229 T CA -0.426 61.725 62.100 0.085 0.000 0.988 229 T CB 1.083 70.045 68.868 0.158 0.000 1.040 229 T HN 0.619 nan 8.240 nan 0.000 0.528 230 K N 0.212 120.708 120.400 0.160 0.000 2.097 230 K HA -0.043 4.286 4.320 0.016 0.000 0.205 230 K C 2.414 179.085 176.600 0.117 0.000 1.050 230 K CA 1.082 57.450 56.287 0.134 0.000 0.938 230 K CB -0.785 31.804 32.500 0.148 0.000 0.718 230 K HN 0.718 nan 8.250 nan 0.000 0.442 231 A N 1.262 124.162 122.820 0.132 0.000 1.865 231 A HA -0.217 4.113 4.320 0.016 0.000 0.217 231 A C 2.126 179.763 177.584 0.087 0.000 1.191 231 A CA 2.196 54.297 52.037 0.107 0.000 0.623 231 A CB -0.798 18.278 19.000 0.125 0.000 0.826 231 A HN 0.277 nan 8.150 nan 0.000 0.444 232 K N -0.460 119.993 120.400 0.088 0.000 2.026 232 K HA -0.000 4.330 4.320 0.016 0.000 0.208 232 K C 2.338 178.980 176.600 0.071 0.000 1.048 232 K CA 1.614 57.944 56.287 0.071 0.000 0.929 232 K CB -1.129 31.410 32.500 0.065 0.000 0.713 232 K HN 0.761 nan 8.250 nan 0.000 0.439 233 A N 1.450 124.318 122.820 0.080 0.000 1.883 233 A HA -0.164 4.166 4.320 0.016 0.000 0.217 233 A C 2.338 179.973 177.584 0.084 0.000 1.186 233 A CA 1.792 53.881 52.037 0.088 0.000 0.624 233 A CB -0.609 18.448 19.000 0.094 0.000 0.822 233 A HN 0.433 nan 8.150 nan 0.000 0.444 234 R N -0.388 120.159 120.500 0.078 0.000 2.081 234 R HA -0.059 4.291 4.340 0.016 0.000 0.235 234 R C 2.460 178.788 176.300 0.047 0.000 1.131 234 R CA 1.414 57.553 56.100 0.064 0.000 0.960 234 R CB -1.382 28.953 30.300 0.059 0.000 0.856 234 R HN 0.543 nan 8.270 nan 0.000 0.436 235 A N 1.287 124.135 122.820 0.047 0.000 1.892 235 A HA -0.170 4.160 4.320 0.016 0.000 0.218 235 A C 2.356 179.957 177.584 0.028 0.000 1.188 235 A CA 1.564 53.622 52.037 0.035 0.000 0.631 235 A CB -0.619 18.404 19.000 0.038 0.000 0.822 235 A HN 0.224 nan 8.150 nan 0.000 0.447 236 I N -0.614 119.980 120.570 0.040 0.000 2.179 236 I HA -0.253 3.927 4.170 0.016 0.000 0.242 236 I C 2.367 178.490 176.117 0.009 0.000 1.088 236 I CA 1.218 62.539 61.300 0.035 0.000 1.357 236 I CB -0.327 37.710 38.000 0.062 0.000 1.051 236 I HN 0.272 nan 8.210 nan 0.000 0.409 237 L N 0.188 121.426 121.223 0.025 0.000 2.201 237 L HA -0.155 4.195 4.340 0.016 0.000 0.212 237 L C 2.428 179.271 176.870 -0.045 0.000 1.105 237 L CA 1.694 56.529 54.840 -0.009 0.000 0.775 237 L CB -0.688 41.410 42.059 0.065 0.000 0.913 237 L HN 0.433 nan 8.230 nan 0.000 0.440 238 T N -4.185 110.359 114.554 -0.016 0.000 3.107 238 T HA 0.240 4.600 4.350 0.016 0.000 0.249 238 T C 1.399 176.082 174.700 -0.029 0.000 1.096 238 T CA 0.338 62.425 62.100 -0.022 0.000 1.012 238 T CB 0.456 69.323 68.868 -0.003 0.000 0.977 238 T HN 0.413 nan 8.240 nan 0.000 0.527 239 G N 1.131 109.912 108.800 -0.032 0.000 2.153 239 G HA2 -0.286 3.684 3.960 0.016 0.000 0.252 239 G HA3 -0.286 3.684 3.960 0.016 0.000 0.252 239 G C 0.392 175.284 174.900 -0.012 0.000 0.994 239 G CA 0.167 45.250 45.100 -0.029 0.000 0.698 239 G HN 0.586 nan 8.290 nan 0.000 0.521 240 K N 0.708 121.106 120.400 -0.003 0.000 3.173 240 K HA 0.517 4.847 4.320 0.016 0.000 0.255 240 K C 0.992 177.598 176.600 0.010 0.000 1.235 240 K CA 0.632 56.921 56.287 0.003 0.000 1.250 240 K CB -0.025 32.478 32.500 0.006 0.000 1.382 240 K HN 1.102 nan 8.250 nan 0.000 0.421 241 T N -4.896 109.664 114.554 0.009 0.000 2.626 241 T HA 0.672 5.032 4.350 0.016 0.000 0.279 241 T C 0.713 175.419 174.700 0.011 0.000 0.983 241 T CA 0.091 62.200 62.100 0.014 0.000 1.059 241 T CB 1.311 70.191 68.868 0.021 0.000 1.396 241 T HN 0.506 nan 8.240 nan 0.000 0.519 242 T N -1.946 112.616 114.554 0.013 0.000 4.763 242 T HA 0.242 4.602 4.350 0.016 0.000 0.311 242 T C 0.170 174.883 174.700 0.021 0.000 1.048 242 T CA 1.755 63.866 62.100 0.018 0.000 2.268 242 T CB -2.749 nan 68.868 nan 0.000 1.857 242 T HN 1.344 nan 8.240 nan 0.000 1.026 243 D N 0.224 120.635 120.400 0.019 0.000 2.277 243 D HA 0.878 5.528 4.640 0.016 0.000 0.279 243 D C 1.035 177.353 176.300 0.030 0.000 1.197 243 D CA 1.140 55.154 54.000 0.022 0.000 1.037 243 D CB -0.120 nan 40.800 nan 0.000 1.128 243 D HN 1.562 nan 8.370 nan 0.000 0.531 244 K N -0.717 119.703 120.400 0.035 0.000 2.273 244 K HA 0.557 4.887 4.320 0.016 0.000 0.240 244 K C 0.892 177.514 176.600 0.037 0.000 1.056 244 K CA 0.216 56.523 56.287 0.033 0.000 0.910 244 K CB -0.319 32.205 32.500 0.039 0.000 1.196 244 K HN 0.644 nan 8.250 nan 0.000 0.509 245 S N 1.933 117.648 115.700 0.026 0.000 2.563 245 S HA 0.229 4.709 4.470 0.016 0.000 0.284 245 S C -1.909 172.726 174.600 0.059 0.000 1.331 245 S CA -0.622 57.589 58.200 0.018 0.000 1.047 245 S CB 0.198 63.391 63.200 -0.012 0.000 0.859 245 S HN 0.689 nan 8.310 nan 0.000 0.514 246 P HA 0.091 nan 4.420 nan 0.000 0.269 246 P C -0.370 177.037 177.300 0.178 0.000 1.209 246 P CA -0.361 62.827 63.100 0.147 0.000 0.776 246 P CB 0.203 32.010 31.700 0.178 0.000 0.876 247 F N 2.964 122.971 119.950 0.095 0.000 2.578 247 F HA 0.051 4.587 4.527 0.015 0.000 0.381 247 F C 0.054 175.945 175.800 0.152 0.000 1.069 247 F CA 0.177 58.235 58.000 0.097 0.000 1.231 247 F CB 0.329 39.368 39.000 0.066 0.000 1.086 247 F HN -0.002 nan 8.300 nan 0.000 0.564 248 V N 8.335 128.086 119.914 -0.272 0.000 2.461 248 V HA 0.225 4.354 4.120 0.016 0.000 0.275 248 V C 0.296 176.393 176.094 0.006 0.000 1.047 248 V CA -0.546 61.779 62.300 0.042 0.000 0.955 248 V CB 1.095 32.981 31.823 0.105 0.000 0.988 248 V HN 0.516 nan 8.190 nan 0.000 0.471 249 I N 6.197 126.848 120.570 0.135 0.000 2.355 249 I HA 0.338 4.518 4.170 0.016 0.000 0.288 249 I C 0.082 176.081 176.117 -0.197 0.000 0.999 249 I CA -0.303 60.956 61.300 -0.069 0.000 1.163 249 I CB 0.942 38.970 38.000 0.046 0.000 1.316 249 I HN 0.856 nan 8.210 nan 0.000 0.454 250 Y N 2.974 123.012 120.300 -0.436 0.000 2.540 250 Y HA 0.416 4.975 4.550 0.016 0.000 0.257 250 Y C -0.353 175.077 175.900 -0.783 0.000 1.090 250 Y CA -0.812 57.011 58.100 -0.462 0.000 1.242 250 Y CB 0.196 38.561 38.460 -0.159 0.000 1.325 250 Y HN 0.494 nan 8.280 nan 0.000 0.544 251 D N -1.069 118.556 120.400 -1.292 0.000 2.768 251 D HA 0.147 4.797 4.640 0.016 0.000 0.327 251 D C 0.757 176.707 176.300 -0.584 0.000 1.302 251 D CA -0.573 52.978 54.000 -0.748 0.000 0.897 251 D CB 0.545 41.192 40.800 -0.255 0.000 1.420 251 D HN -0.012 nan 8.370 nan 0.000 0.494 252 M N 0.761 120.281 119.600 -0.133 0.000 2.086 252 M HA -0.036 4.454 4.480 0.016 0.000 0.261 252 M C 0.937 177.179 176.300 -0.097 0.000 1.067 252 M CA 1.971 57.257 55.300 -0.023 0.000 1.116 252 M CB -0.932 31.693 32.600 0.043 0.000 1.348 252 M HN 0.399 nan 8.290 nan 0.000 0.407 253 N N 0.171 118.799 118.700 -0.120 0.000 2.120 253 N HA -0.128 4.622 4.740 0.016 0.000 0.188 253 N C 1.849 177.288 175.510 -0.118 0.000 1.024 253 N CA 1.981 54.976 53.050 -0.092 0.000 0.852 253 N CB -0.775 37.678 38.487 -0.057 0.000 1.003 253 N HN 0.682 nan 8.380 nan 0.000 0.424 254 S N 0.396 115.931 115.700 -0.275 0.000 2.402 254 S HA -0.046 4.434 4.470 0.016 0.000 0.229 254 S C 1.977 176.558 174.600 -0.031 0.000 1.021 254 S CA 0.444 58.528 58.200 -0.193 0.000 0.974 254 S CB -0.552 62.204 63.200 -0.739 0.000 0.800 254 S HN 0.220 nan 8.310 nan 0.000 0.484 255 L N 1.178 122.302 121.223 -0.165 0.000 2.017 255 L HA 0.024 4.374 4.340 0.016 0.000 0.208 255 L C 2.452 179.295 176.870 -0.046 0.000 1.073 255 L CA 1.857 56.664 54.840 -0.055 0.000 0.745 255 L CB -0.726 41.336 42.059 0.005 0.000 0.894 255 L HN 0.216 nan 8.230 nan 0.000 0.432 256 M N -1.282 118.287 119.600 -0.053 0.000 2.132 256 M HA -0.212 4.278 4.480 0.016 0.000 0.263 256 M C 2.368 178.615 176.300 -0.087 0.000 1.065 256 M CA 2.035 57.302 55.300 -0.055 0.000 1.122 256 M CB -1.141 31.436 32.600 -0.039 0.000 1.365 256 M HN 0.469 nan 8.290 nan 0.000 0.411 257 M N -0.034 119.520 119.600 -0.077 0.000 2.117 257 M HA -0.104 4.386 4.480 0.016 0.000 0.262 257 M C 1.990 178.047 176.300 -0.404 0.000 1.065 257 M CA 2.005 57.230 55.300 -0.124 0.000 1.114 257 M CB -0.540 32.095 32.600 0.058 0.000 1.361 257 M HN 0.299 nan 8.290 nan 0.000 0.408 258 G N -0.131 108.366 108.800 -0.505 0.000 2.442 258 G HA2 -0.244 3.726 3.960 0.016 0.000 0.219 258 G HA3 -0.244 3.726 3.960 0.016 0.000 0.219 258 G C 1.246 175.913 174.900 -0.388 0.000 1.141 258 G CA 1.125 45.772 45.100 -0.755 0.000 0.763 258 G HN 0.590 nan 8.290 nan 0.000 0.554 259 E N 0.200 120.269 120.200 -0.219 0.000 2.110 259 E HA -0.097 4.263 4.350 0.016 0.000 0.193 259 E C 2.054 178.562 176.600 -0.153 0.000 0.988 259 E CA 1.140 57.452 56.400 -0.148 0.000 0.804 259 E CB 0.033 29.674 29.700 -0.097 0.000 0.745 259 E HN 0.298 nan 8.360 nan 0.000 0.458 260 D N 0.085 120.382 120.400 -0.172 0.000 2.137 260 D HA -0.072 4.578 4.640 0.016 0.000 0.202 260 D C 0.970 177.167 176.300 -0.172 0.000 0.970 260 D CA 1.098 55.012 54.000 -0.143 0.000 0.837 260 D CB 0.160 40.890 40.800 -0.116 0.000 0.981 260 D HN -0.063 nan 8.370 nan 0.000 0.475 261 K N 0.103 120.329 120.400 -0.290 0.000 3.163 261 K HA 0.535 4.865 4.320 0.016 0.000 0.186 261 K C -0.773 175.579 176.600 -0.413 0.000 1.111 261 K CA -0.212 55.899 56.287 -0.293 0.000 0.918 261 K CB -0.032 32.315 32.500 -0.256 0.000 1.059 261 K HN 0.051 nan 8.250 nan 0.000 0.558 262 I N -0.916 119.495 120.570 -0.265 0.000 3.105 262 I HA 0.503 4.683 4.170 0.016 0.000 0.309 262 I C -1.520 174.532 176.117 -0.108 0.000 1.438 262 I CA -1.158 60.044 61.300 -0.164 0.000 0.938 262 I CB 1.707 39.648 38.000 -0.098 0.000 1.328 262 I HN -0.001 nan 8.210 nan 0.000 0.522 273 Q N 0.997 120.790 119.800 -0.012 0.000 2.333 273 Q HA 0.616 4.966 4.340 0.016 0.000 0.268 273 Q C -0.282 175.706 176.000 -0.019 0.000 1.007 273 Q CA -0.512 55.279 55.803 -0.019 0.000 0.810 273 Q CB 1.813 30.531 28.738 -0.033 0.000 1.264 273 Q HN 0.696 nan 8.270 nan 0.000 0.452 274 S N 2.625 118.312 115.700 -0.021 0.000 2.549 274 S HA 0.112 4.592 4.470 0.016 0.000 0.279 274 S C 0.658 175.241 174.600 -0.029 0.000 1.321 274 S CA -0.275 57.909 58.200 -0.027 0.000 1.054 274 S CB 0.473 63.647 63.200 -0.042 0.000 0.899 274 S HN 0.593 nan 8.310 nan 0.000 0.497 275 K N 2.562 122.948 120.400 -0.023 0.000 2.487 275 K HA 0.136 4.466 4.320 0.016 0.000 0.192 275 K C 0.402 176.989 176.600 -0.021 0.000 1.027 275 K CA 0.266 56.541 56.287 -0.020 0.000 1.054 275 K CB -0.058 32.433 32.500 -0.015 0.000 0.824 275 K HN 0.645 nan 8.250 nan 0.000 0.510 276 E N 0.956 121.136 120.200 -0.035 0.000 2.227 276 E HA 0.064 4.424 4.350 0.016 0.000 0.282 276 E C 0.896 177.455 176.600 -0.068 0.000 1.015 276 E CA -0.265 56.107 56.400 -0.046 0.000 0.823 276 E CB 1.383 31.047 29.700 -0.060 0.000 1.081 276 E HN -0.255 nan 8.360 nan 0.000 0.396 277 V N 4.323 124.209 119.914 -0.045 0.000 2.287 277 V HA -0.305 3.824 4.120 0.016 0.000 0.248 277 V C 2.103 178.118 176.094 -0.133 0.000 1.053 277 V CA 2.376 64.657 62.300 -0.032 0.000 1.027 277 V CB -0.705 31.143 31.823 0.043 0.000 0.646 277 V HN 0.819 nan 8.190 nan 0.000 0.447 278 A N -0.131 122.555 122.820 -0.224 0.000 1.902 278 A HA -0.158 4.172 4.320 0.016 0.000 0.217 278 A C 2.178 179.363 177.584 -0.666 0.000 1.181 278 A CA 1.961 53.736 52.037 -0.438 0.000 0.623 278 A CB -0.526 18.201 19.000 -0.455 0.000 0.818 278 A HN 0.521 nan 8.150 nan 0.000 0.443 279 I N -1.502 118.745 120.570 -0.539 0.000 2.353 279 I HA -0.170 4.010 4.170 0.016 0.000 0.248 279 I C 2.731 178.753 176.117 -0.157 0.000 1.119 279 I CA 0.780 61.839 61.300 -0.402 0.000 1.417 279 I CB -0.337 37.524 38.000 -0.232 0.000 1.078 279 I HN 0.246 nan 8.210 nan 0.000 0.421 280 R N 1.183 121.609 120.500 -0.122 0.000 2.091 280 R HA -0.135 4.215 4.340 0.016 0.000 0.238 280 R C 2.222 178.500 176.300 -0.035 0.000 1.136 280 R CA 1.629 57.696 56.100 -0.056 0.000 0.959 280 R CB -0.438 29.841 30.300 -0.036 0.000 0.856 280 R HN 0.368 nan 8.270 nan 0.000 0.437 281 I N -0.276 120.263 120.570 -0.053 0.000 2.252 281 I HA -0.279 3.901 4.170 0.016 0.000 0.245 281 I C 2.230 178.353 176.117 0.010 0.000 1.102 281 I CA 0.948 62.246 61.300 -0.004 0.000 1.385 281 I CB -0.364 37.626 38.000 -0.018 0.000 1.064 281 I HN 0.053 nan 8.210 nan 0.000 0.414 282 F N 1.802 121.589 119.950 -0.272 0.000 2.126 282 F HA -0.279 4.258 4.527 0.017 0.000 0.299 282 F C 2.584 178.317 175.800 -0.112 0.000 1.096 282 F CA 1.794 59.605 58.000 -0.315 0.000 1.255 282 F CB -0.400 38.324 39.000 -0.461 0.000 0.997 282 F HN 0.065 nan 8.300 nan 0.000 0.479 283 Q N -0.327 119.457 119.800 -0.026 0.000 2.084 283 Q HA -0.137 4.213 4.340 0.016 0.000 0.202 283 Q C 2.567 178.563 176.000 -0.007 0.000 0.978 283 Q CA 1.448 57.230 55.803 -0.035 0.000 0.844 283 Q CB -0.906 27.840 28.738 0.013 0.000 0.898 283 Q HN 0.577 nan 8.270 nan 0.000 0.426 284 G N 0.377 109.184 108.800 0.012 0.000 2.446 284 G HA2 -0.287 3.683 3.960 0.016 0.000 0.217 284 G HA3 -0.287 3.683 3.960 0.016 0.000 0.217 284 G C 1.477 176.441 174.900 0.108 0.000 1.168 284 G CA 1.079 46.218 45.100 0.065 0.000 0.771 284 G HN 0.395 nan 8.290 nan 0.000 0.551 285 C N 0.078 119.416 119.300 0.063 0.000 2.425 285 C HA -0.056 4.414 4.460 0.016 0.000 0.277 285 C C 2.930 177.922 174.990 0.003 0.000 1.280 285 C CA 0.988 60.056 59.018 0.084 0.000 1.744 285 C CB -0.980 26.890 27.740 0.216 0.000 1.989 285 C HN 0.527 nan 8.230 nan 0.000 0.491 286 Q N -0.422 119.322 119.800 -0.093 0.000 2.020 286 Q HA -0.219 4.131 4.340 0.016 0.000 0.202 286 Q C 2.068 178.037 176.000 -0.052 0.000 0.982 286 Q CA 1.866 57.609 55.803 -0.099 0.000 0.838 286 Q CB -0.430 28.238 28.738 -0.117 0.000 0.899 286 Q HN 0.777 nan 8.270 nan 0.000 0.423 287 F N 1.542 121.428 119.950 -0.106 0.000 2.095 287 F HA -0.240 4.296 4.527 0.016 0.000 0.298 287 F C 2.157 177.890 175.800 -0.112 0.000 1.104 287 F CA 1.422 59.361 58.000 -0.101 0.000 1.232 287 F CB 0.052 39.022 39.000 -0.050 0.000 0.987 287 F HN -0.086 nan 8.300 nan 0.000 0.475 288 R N 0.436 120.906 120.500 -0.051 0.000 2.115 288 R HA -0.066 4.284 4.340 0.016 0.000 0.230 288 R C 2.374 178.537 176.300 -0.228 0.000 1.111 288 R CA 1.276 57.283 56.100 -0.155 0.000 0.976 288 R CB -1.347 28.966 30.300 0.020 0.000 0.870 288 R HN 0.323 nan 8.270 nan 0.000 0.445 289 S N 0.652 116.235 115.700 -0.196 0.000 2.368 289 S HA -0.076 4.404 4.470 0.016 0.000 0.225 289 S C 2.187 176.603 174.600 -0.307 0.000 1.030 289 S CA 1.136 59.193 58.200 -0.239 0.000 0.999 289 S CB -0.230 62.846 63.200 -0.206 0.000 0.844 289 S HN 0.031 nan 8.310 nan 0.000 0.459 290 V N 2.169 121.854 119.914 -0.381 0.000 2.332 290 V HA -0.207 3.923 4.120 0.016 0.000 0.248 290 V C 2.393 178.252 176.094 -0.393 0.000 1.055 290 V CA 1.711 63.739 62.300 -0.454 0.000 1.038 290 V CB -0.664 30.751 31.823 -0.681 0.000 0.651 290 V HN 0.510 nan 8.190 nan 0.000 0.450 291 E N 0.197 120.121 120.200 -0.459 0.000 2.077 291 E HA -0.209 4.150 4.350 0.016 0.000 0.193 291 E C 2.346 178.805 176.600 -0.236 0.000 0.989 291 E CA 1.329 57.510 56.400 -0.366 0.000 0.800 291 E CB -0.335 29.114 29.700 -0.419 0.000 0.746 291 E HN 0.607 nan 8.360 nan 0.000 0.452 292 A N 1.062 123.753 122.820 -0.216 0.000 1.933 292 A HA -0.143 4.187 4.320 0.016 0.000 0.218 292 A C 2.510 180.017 177.584 -0.129 0.000 1.175 292 A CA 1.127 53.082 52.037 -0.138 0.000 0.628 292 A CB -0.641 18.259 19.000 -0.166 0.000 0.814 292 A HN 0.113 nan 8.150 nan 0.000 0.444 293 V N 0.018 119.819 119.914 -0.189 0.000 2.407 293 V HA -0.333 3.797 4.120 0.016 0.000 0.248 293 V C 2.642 178.656 176.094 -0.133 0.000 1.055 293 V CA 2.312 64.510 62.300 -0.171 0.000 1.049 293 V CB -0.898 30.804 31.823 -0.202 0.000 0.662 293 V HN 0.661 nan 8.190 nan 0.000 0.455 294 Q N -0.384 119.327 119.800 -0.148 0.000 2.079 294 Q HA -0.225 4.125 4.340 0.016 0.000 0.200 294 Q C 2.290 178.202 176.000 -0.145 0.000 0.974 294 Q CA 1.767 57.490 55.803 -0.134 0.000 0.840 294 Q CB -0.187 28.466 28.738 -0.142 0.000 0.898 294 Q HN 0.705 nan 8.270 nan 0.000 0.430 295 E N 0.718 120.821 120.200 -0.161 0.000 2.051 295 E HA -0.182 4.178 4.350 0.016 0.000 0.192 295 E C 1.997 178.429 176.600 -0.280 0.000 0.991 295 E CA 1.008 57.246 56.400 -0.269 0.000 0.799 295 E CB -0.137 29.427 29.700 -0.228 0.000 0.748 295 E HN 0.329 nan 8.360 nan 0.000 0.449 296 I N 1.047 121.596 120.570 -0.034 0.000 2.208 296 I HA -0.279 3.901 4.170 0.016 0.000 0.245 296 I C 2.397 178.502 176.117 -0.020 0.000 1.097 296 I CA 1.202 62.553 61.300 0.085 0.000 1.363 296 I CB -0.375 37.665 38.000 0.067 0.000 1.051 296 I HN 0.126 nan 8.210 nan 0.000 0.413 297 T N -0.203 114.303 114.554 -0.079 0.000 2.746 297 T HA -0.238 4.122 4.350 0.016 0.000 0.267 297 T C 1.822 176.450 174.700 -0.120 0.000 1.039 297 T CA 1.529 63.572 62.100 -0.095 0.000 1.142 297 T CB -0.261 68.567 68.868 -0.066 0.000 0.866 297 T HN 0.436 nan 8.240 nan 0.000 0.444 298 E N -0.166 119.956 120.200 -0.131 0.000 2.058 298 E HA -0.210 4.150 4.350 0.016 0.000 0.194 298 E C 2.054 178.566 176.600 -0.147 0.000 0.997 298 E CA 1.209 57.525 56.400 -0.141 0.000 0.801 298 E CB -0.241 29.353 29.700 -0.176 0.000 0.746 298 E HN 0.597 nan 8.360 nan 0.000 0.450 299 Y N 0.816 120.936 120.300 -0.300 0.000 2.145 299 Y HA -0.199 4.360 4.550 0.016 0.000 0.286 299 Y C 2.124 177.896 175.900 -0.214 0.000 1.145 299 Y CA 1.730 59.681 58.100 -0.249 0.000 1.148 299 Y CB -0.692 37.641 38.460 -0.212 0.000 0.981 299 Y HN 0.140 nan 8.280 nan 0.000 0.507 300 A N 0.419 123.028 122.820 -0.352 0.000 1.917 300 A HA -0.272 4.058 4.320 0.016 0.000 0.219 300 A C 2.192 179.324 177.584 -0.753 0.000 1.182 300 A CA 2.230 53.812 52.037 -0.758 0.000 0.633 300 A CB -0.671 17.741 19.000 -0.981 0.000 0.819 300 A HN 0.549 nan 8.150 nan 0.000 0.448 301 K N 0.350 120.526 120.400 -0.374 0.000 2.209 301 K HA -0.110 4.220 4.320 0.016 0.000 0.204 301 K C 2.071 178.629 176.600 -0.069 0.000 1.048 301 K CA 1.459 57.693 56.287 -0.088 0.000 0.940 301 K CB -0.164 32.322 32.500 -0.024 0.000 0.729 301 K HN 0.677 nan 8.250 nan 0.000 0.451 302 S N 0.380 115.973 115.700 -0.179 0.000 2.558 302 S HA 0.073 4.553 4.470 0.016 0.000 0.217 302 S C 0.710 175.295 174.600 -0.025 0.000 0.975 302 S CA -0.247 57.902 58.200 -0.085 0.000 0.912 302 S CB -0.303 62.797 63.200 -0.167 0.000 0.776 302 S HN 0.089 nan 8.310 nan 0.000 0.526 303 I N 3.273 123.744 120.570 -0.166 0.000 2.517 303 I HA 0.243 4.423 4.170 0.016 0.000 0.285 303 I C -2.412 173.738 176.117 0.054 0.000 1.106 303 I CA -2.359 58.898 61.300 -0.071 0.000 1.402 303 I CB 0.431 38.351 38.000 -0.132 0.000 1.399 303 I HN -0.019 nan 8.210 nan 0.000 0.535 304 P HA -0.003 nan 4.420 nan 0.000 0.261 304 P C 0.872 178.205 177.300 0.054 0.000 1.183 304 P CA 0.825 63.934 63.100 0.016 0.000 0.761 304 P CB 0.570 32.250 31.700 -0.033 0.000 0.785 305 G N 2.760 111.591 108.800 0.052 0.000 2.241 305 G HA2 -0.385 3.584 3.960 0.016 0.000 0.244 305 G HA3 -0.385 3.584 3.960 0.016 0.000 0.244 305 G C 0.884 175.822 174.900 0.064 0.000 0.998 305 G CA 0.220 45.347 45.100 0.045 0.000 0.621 305 G HN 0.495 nan 8.290 nan 0.000 0.519 306 F N 2.193 122.129 119.950 -0.022 0.000 2.102 306 F HA -0.033 4.505 4.527 0.018 0.000 0.298 306 F C 2.736 178.524 175.800 -0.020 0.000 1.105 306 F CA 3.204 61.191 58.000 -0.022 0.000 1.239 306 F CB -0.234 38.745 39.000 -0.034 0.000 0.991 306 F HN 0.498 nan 8.300 nan 0.000 0.474 307 V N -1.681 118.313 119.914 0.133 0.000 3.141 307 V HA -0.151 3.979 4.120 0.016 0.000 0.265 307 V C 1.220 177.283 176.094 -0.051 0.000 1.126 307 V CA 2.077 64.401 62.300 0.040 0.000 1.141 307 V CB -1.413 30.466 31.823 0.094 0.000 0.743 307 V HN 0.434 nan 8.190 nan 0.000 0.492 308 N N 0.383 119.049 118.700 -0.056 0.000 2.412 308 N HA 0.270 5.020 4.740 0.016 0.000 0.184 308 N C 0.414 175.863 175.510 -0.101 0.000 1.101 308 N CA -0.083 52.930 53.050 -0.062 0.000 0.881 308 N CB -0.038 38.428 38.487 -0.035 0.000 0.969 308 N HN 0.448 nan 8.380 nan 0.000 0.459 309 L N 0.903 122.018 121.223 -0.179 0.000 2.473 309 L HA 0.032 4.382 4.340 0.016 0.000 0.268 309 L C 0.835 177.601 176.870 -0.173 0.000 1.215 309 L CA -0.353 54.366 54.840 -0.201 0.000 0.823 309 L CB 0.251 42.112 42.059 -0.330 0.000 1.099 309 L HN 0.215 nan 8.230 nan 0.000 0.483 310 D N 1.216 121.540 120.400 -0.127 0.000 2.583 310 D HA -0.111 4.538 4.640 0.016 0.000 0.232 310 D C 0.755 176.986 176.300 -0.116 0.000 1.128 310 D CA -0.067 53.876 54.000 -0.096 0.000 0.859 310 D CB 1.037 41.796 40.800 -0.068 0.000 1.169 310 D HN 0.382 nan 8.370 nan 0.000 0.481 311 L N 5.518 126.691 121.223 -0.084 0.000 2.083 311 L HA -0.168 4.182 4.340 0.016 0.000 0.209 311 L C 1.792 178.630 176.870 -0.054 0.000 1.083 311 L CA 1.500 56.296 54.840 -0.074 0.000 0.752 311 L CB -0.637 41.397 42.059 -0.042 0.000 0.899 311 L HN 0.441 nan 8.230 nan 0.000 0.433 312 N N -0.017 118.660 118.700 -0.039 0.000 2.166 312 N HA -0.180 4.569 4.740 0.016 0.000 0.186 312 N C 1.351 176.851 175.510 -0.017 0.000 1.019 312 N CA 1.601 54.640 53.050 -0.018 0.000 0.856 312 N CB -0.309 38.172 38.487 -0.010 0.000 0.993 312 N HN 0.441 nan 8.380 nan 0.000 0.426 313 D N 1.104 121.475 120.400 -0.048 0.000 2.123 313 D HA -0.058 4.592 4.640 0.016 0.000 0.200 313 D C 2.025 178.282 176.300 -0.071 0.000 0.976 313 D CA 0.652 54.621 54.000 -0.051 0.000 0.831 313 D CB -0.201 40.551 40.800 -0.081 0.000 0.974 313 D HN 0.335 nan 8.370 nan 0.000 0.469 314 Q N 0.228 119.929 119.800 -0.165 0.000 2.077 314 Q HA -0.127 4.223 4.340 0.016 0.000 0.206 314 Q C 2.309 178.355 176.000 0.077 0.000 0.989 314 Q CA 1.069 56.762 55.803 -0.183 0.000 0.853 314 Q CB -0.087 28.489 28.738 -0.269 0.000 0.907 314 Q HN 0.164 nan 8.270 nan 0.000 0.418 315 V N 0.498 120.436 119.914 0.040 0.000 2.343 315 V HA -0.260 3.870 4.120 0.016 0.000 0.247 315 V C 2.202 178.338 176.094 0.070 0.000 1.051 315 V CA 2.163 64.495 62.300 0.054 0.000 1.036 315 V CB -0.809 31.029 31.823 0.025 0.000 0.654 315 V HN 0.450 nan 8.190 nan 0.000 0.451 316 T N 0.508 115.114 114.554 0.086 0.000 2.708 316 T HA -0.146 4.214 4.350 0.016 0.000 0.266 316 T C 1.904 176.734 174.700 0.216 0.000 1.037 316 T CA 1.595 63.793 62.100 0.165 0.000 1.146 316 T CB -0.334 68.625 68.868 0.152 0.000 0.865 316 T HN 0.292 nan 8.240 nan 0.000 0.435 317 L N 0.297 121.623 121.223 0.171 0.000 2.042 317 L HA -0.110 4.240 4.340 0.016 0.000 0.210 317 L C 2.513 179.488 176.870 0.176 0.000 1.076 317 L CA 1.260 56.219 54.840 0.198 0.000 0.749 317 L CB -0.621 41.596 42.059 0.263 0.000 0.893 317 L HN 0.266 nan 8.230 nan 0.000 0.432 318 L N -0.398 120.918 121.223 0.154 0.000 2.044 318 L HA -0.203 4.147 4.340 0.016 0.000 0.205 318 L C 2.737 179.605 176.870 -0.003 0.000 1.075 318 L CA 1.150 56.031 54.840 0.067 0.000 0.747 318 L CB -0.453 41.639 42.059 0.055 0.000 0.903 318 L HN 0.230 nan 8.230 nan 0.000 0.435 319 K N -0.182 120.200 120.400 -0.029 0.000 2.044 319 K HA -0.249 4.081 4.320 0.016 0.000 0.210 319 K C 1.957 178.418 176.600 -0.233 0.000 1.049 319 K CA 2.029 58.209 56.287 -0.179 0.000 0.927 319 K CB -0.186 32.160 32.500 -0.257 0.000 0.713 319 K HN 0.209 nan 8.250 nan 0.000 0.443 320 Y N -1.003 119.306 120.300 0.014 0.000 2.500 320 Y HA 0.156 4.716 4.550 0.016 0.000 0.270 320 Y C 2.124 178.029 175.900 0.009 0.000 1.134 320 Y CA 0.663 58.774 58.100 0.018 0.000 1.293 320 Y CB 0.475 38.944 38.460 0.016 0.000 1.063 320 Y HN 0.208 nan 8.280 nan 0.000 0.534 321 G N -0.581 108.284 108.800 0.109 0.000 2.595 321 G HA2 -0.079 3.891 3.960 0.016 0.000 0.213 321 G HA3 -0.079 3.891 3.960 0.016 0.000 0.213 321 G C 1.641 176.514 174.900 -0.045 0.000 1.141 321 G CA 0.844 45.965 45.100 0.036 0.000 0.806 321 G HN 0.293 nan 8.290 nan 0.000 0.530 322 V N -1.283 118.578 119.914 -0.088 0.000 2.407 322 V HA -0.148 3.982 4.120 0.016 0.000 0.248 322 V C 2.273 178.162 176.094 -0.341 0.000 1.055 322 V CA 2.196 64.369 62.300 -0.211 0.000 1.049 322 V CB -1.153 30.506 31.823 -0.275 0.000 0.662 322 V HN 0.337 nan 8.190 nan 0.000 0.455 323 H N 0.899 119.782 119.070 -0.312 0.000 2.321 323 H HA -0.039 4.527 4.556 0.017 0.000 0.300 323 H C 2.441 177.480 175.328 -0.482 0.000 1.087 323 H CA 2.221 57.975 56.048 -0.491 0.000 1.319 323 H CB -0.133 29.473 29.762 -0.262 0.000 1.379 323 H HN 0.526 nan 8.280 nan 0.000 0.501 324 E N 0.104 120.235 120.200 -0.116 0.000 2.085 324 E HA -0.165 4.195 4.350 0.016 0.000 0.194 324 E C 2.049 178.532 176.600 -0.195 0.000 0.994 324 E CA 1.338 57.662 56.400 -0.126 0.000 0.801 324 E CB -0.049 29.599 29.700 -0.087 0.000 0.743 324 E HN 0.469 nan 8.360 nan 0.000 0.453 325 I N 0.347 120.790 120.570 -0.211 0.000 2.233 325 I HA -0.220 3.959 4.170 0.016 0.000 0.243 325 I C 2.272 178.235 176.117 -0.256 0.000 1.093 325 I CA 0.370 61.545 61.300 -0.207 0.000 1.380 325 I CB -0.098 37.804 38.000 -0.162 0.000 1.067 325 I HN 0.127 nan 8.210 nan 0.000 0.413 326 I N 0.463 120.811 120.570 -0.370 0.000 2.226 326 I HA -0.288 3.891 4.170 0.016 0.000 0.245 326 I C 2.347 178.282 176.117 -0.303 0.000 1.100 326 I CA 1.849 62.904 61.300 -0.407 0.000 1.374 326 I CB -0.779 36.885 38.000 -0.561 0.000 1.057 326 I HN 0.160 nan 8.210 nan 0.000 0.413 327 Y N 0.282 120.447 120.300 -0.225 0.000 2.314 327 Y HA -0.088 4.471 4.550 0.016 0.000 0.293 327 Y C 2.662 178.444 175.900 -0.197 0.000 1.129 327 Y CA 1.068 59.021 58.100 -0.245 0.000 1.201 327 Y CB -1.717 36.534 38.460 -0.348 0.000 0.999 327 Y HN 0.111 nan 8.280 nan 0.000 0.541 328 T N 0.070 114.572 114.554 -0.088 0.000 2.708 328 T HA -0.208 4.152 4.350 0.016 0.000 0.266 328 T C 1.983 176.650 174.700 -0.054 0.000 1.037 328 T CA 1.775 63.797 62.100 -0.130 0.000 1.146 328 T CB -0.316 68.511 68.868 -0.068 0.000 0.865 328 T HN 0.276 nan 8.240 nan 0.000 0.435 329 M N 0.211 119.767 119.600 -0.073 0.000 2.349 329 M HA 0.101 4.590 4.480 0.016 0.000 0.266 329 M C 2.172 178.449 176.300 -0.039 0.000 1.076 329 M CA 0.643 55.896 55.300 -0.077 0.000 1.126 329 M CB -0.343 32.113 32.600 -0.240 0.000 1.392 329 M HN 0.138 nan 8.290 nan 0.000 0.440 330 L N 1.167 122.371 121.223 -0.032 0.000 2.127 330 L HA -0.104 4.246 4.340 0.016 0.000 0.211 330 L C 2.515 179.395 176.870 0.016 0.000 1.089 330 L CA 1.981 56.814 54.840 -0.012 0.000 0.757 330 L CB -0.855 41.207 42.059 0.006 0.000 0.899 330 L HN 0.222 nan 8.230 nan 0.000 0.434 331 A N -1.520 121.341 122.820 0.068 0.000 1.978 331 A HA -0.216 4.114 4.320 0.016 0.000 0.220 331 A C 2.375 180.037 177.584 0.130 0.000 1.170 331 A CA 1.941 54.048 52.037 0.117 0.000 0.636 331 A CB -0.909 18.208 19.000 0.195 0.000 0.810 331 A HN 0.544 nan 8.150 nan 0.000 0.448 332 S N -0.284 115.490 115.700 0.123 0.000 2.419 332 S HA -0.056 4.424 4.470 0.016 0.000 0.235 332 S C 1.434 176.097 174.600 0.105 0.000 1.019 332 S CA 1.293 59.564 58.200 0.118 0.000 0.982 332 S CB -0.317 62.944 63.200 0.103 0.000 0.789 332 S HN 0.554 nan 8.310 nan 0.000 0.490 333 L N 0.014 121.289 121.223 0.087 0.000 2.592 333 L HA 0.293 4.642 4.340 0.016 0.000 0.227 333 L C 0.263 177.221 176.870 0.148 0.000 1.127 333 L CA 0.186 55.089 54.840 0.104 0.000 0.884 333 L CB -0.227 41.873 42.059 0.068 0.000 1.065 333 L HN 0.242 nan 8.230 nan 0.000 0.457 334 M N 0.645 120.332 119.600 0.146 0.000 2.436 334 M HA 0.289 4.779 4.480 0.016 0.000 0.331 334 M C -0.545 175.909 176.300 0.257 0.000 1.135 334 M CA -0.582 54.846 55.300 0.213 0.000 0.987 334 M CB 2.011 34.682 32.600 0.119 0.000 1.687 334 M HN 0.033 nan 8.290 nan 0.000 0.445 335 N N 1.758 120.663 118.700 0.342 0.000 2.906 335 N HA 0.362 5.112 4.740 0.016 0.000 0.327 335 N C 0.081 175.764 175.510 0.289 0.000 1.344 335 N CA -0.967 52.245 53.050 0.269 0.000 0.823 335 N CB 0.355 38.977 38.487 0.225 0.000 1.351 335 N HN 0.609 nan 8.380 nan 0.000 0.604 336 K N -1.718 118.794 120.400 0.187 0.000 2.360 336 K HA -0.042 4.288 4.320 0.016 0.000 0.201 336 K C -0.399 176.226 176.600 0.042 0.000 1.046 336 K CA 1.338 57.697 56.287 0.120 0.000 0.945 336 K CB -0.101 32.441 32.500 0.071 0.000 0.750 336 K HN 0.397 nan 8.250 nan 0.000 0.464 337 D N 0.305 120.782 120.400 0.128 0.000 2.417 337 D HA 0.170 4.820 4.640 0.016 0.000 0.207 337 D C 0.684 177.032 176.300 0.081 0.000 1.075 337 D CA 0.701 54.764 54.000 0.105 0.000 0.851 337 D CB 1.289 42.215 40.800 0.209 0.000 0.976 337 D HN 0.427 nan 8.370 nan 0.000 0.505 338 G N -0.369 108.526 108.800 0.159 0.000 2.340 338 G HA2 0.384 4.354 3.960 0.016 0.000 0.299 338 G HA3 0.384 4.354 3.960 0.016 0.000 0.299 338 G C -2.094 172.843 174.900 0.063 0.000 1.291 338 G CA -0.348 44.629 45.100 -0.206 0.000 0.841 338 G HN 0.018 nan 8.290 nan 0.000 0.500 339 V N 0.242 120.004 119.914 -0.253 0.000 2.760 339 V HA 0.680 4.810 4.120 0.016 0.000 0.309 339 V C -0.354 175.738 176.094 -0.003 0.000 1.077 339 V CA -0.886 61.427 62.300 0.022 0.000 0.910 339 V CB 1.554 33.396 31.823 0.031 0.000 1.008 339 V HN 0.793 nan 8.190 nan 0.000 0.424 340 L N 6.974 128.312 121.223 0.191 0.000 2.453 340 L HA 0.435 4.785 4.340 0.016 0.000 0.272 340 L C 0.139 177.095 176.870 0.142 0.000 1.182 340 L CA 0.245 55.225 54.840 0.233 0.000 0.858 340 L CB 0.759 42.950 42.059 0.220 0.000 1.120 340 L HN 0.687 nan 8.230 nan 0.000 0.474 341 I N -0.585 120.075 120.570 0.151 0.000 3.002 341 I HA 0.489 4.669 4.170 0.016 0.000 0.310 341 I C 0.419 176.608 176.117 0.121 0.000 1.087 341 I CA -0.877 60.498 61.300 0.124 0.000 1.017 341 I CB 1.987 40.061 38.000 0.123 0.000 1.226 341 I HN 0.591 nan 8.210 nan 0.000 0.443 342 S N 2.738 118.502 115.700 0.106 0.000 3.711 342 S HA -0.169 4.311 4.470 0.016 0.000 0.374 342 S C 0.707 175.360 174.600 0.088 0.000 0.969 342 S CA 2.272 60.528 58.200 0.093 0.000 1.198 342 S CB -1.720 61.525 63.200 0.074 0.000 0.903 342 S HN 2.470 nan 8.310 nan 0.000 0.493 343 E N -0.516 119.736 120.200 0.087 0.000 2.791 343 E HA -0.021 4.339 4.350 0.016 0.000 0.271 343 E C 1.174 177.822 176.600 0.080 0.000 1.044 343 E CA 1.689 58.133 56.400 0.073 0.000 0.814 343 E CB -2.800 26.937 29.700 0.063 0.000 1.400 343 E HN 2.698 nan 8.360 nan 0.000 0.423 344 G N -1.689 107.172 108.800 0.102 0.000 2.175 344 G HA2 -0.360 3.610 3.960 0.016 0.000 0.244 344 G HA3 -0.360 3.610 3.960 0.016 0.000 0.244 344 G C 1.090 176.067 174.900 0.127 0.000 0.982 344 G CA 1.054 46.226 45.100 0.119 0.000 0.641 344 G HN 1.063 nan 8.290 nan 0.000 0.527 345 Q N -0.082 119.788 119.800 0.117 0.000 2.378 345 Q HA 0.330 4.680 4.340 0.016 0.000 0.205 345 Q C 1.489 177.594 176.000 0.176 0.000 0.954 345 Q CA 0.812 56.688 55.803 0.121 0.000 0.901 345 Q CB 0.362 29.153 28.738 0.087 0.000 0.981 345 Q HN 0.669 nan 8.270 nan 0.000 0.483 346 G N -0.106 108.814 108.800 0.200 0.000 2.569 346 G HA2 0.538 4.508 3.960 0.016 0.000 0.300 346 G HA3 0.538 4.508 3.960 0.016 0.000 0.300 346 G C -1.968 173.128 174.900 0.327 0.000 1.269 346 G CA -0.566 44.697 45.100 0.272 0.000 0.959 346 G HN 0.102 nan 8.290 nan 0.000 0.478 347 F N 1.178 121.228 119.950 0.166 0.000 2.579 347 F HA 0.636 5.173 4.527 0.017 0.000 0.325 347 F C -0.381 175.527 175.800 0.179 0.000 1.162 347 F CA -1.079 57.014 58.000 0.154 0.000 0.946 347 F CB 2.038 41.108 39.000 0.118 0.000 1.211 347 F HN 0.421 nan 8.300 nan 0.000 0.447 348 M N 6.853 126.310 119.600 -0.239 0.000 2.129 348 M HA 0.332 4.822 4.480 0.016 0.000 0.348 348 M C -0.226 175.931 176.300 -0.238 0.000 1.116 348 M CA -0.471 54.788 55.300 -0.067 0.000 1.022 348 M CB 1.180 33.859 32.600 0.131 0.000 1.599 348 M HN 0.781 nan 8.290 nan 0.000 0.449 349 T N 1.391 115.928 114.554 -0.027 0.000 2.918 349 T HA 0.193 4.553 4.350 0.016 0.000 0.302 349 T C 0.945 175.651 174.700 0.009 0.000 1.045 349 T CA -0.440 61.645 62.100 -0.026 0.000 1.114 349 T CB 1.131 70.085 68.868 0.142 0.000 0.965 349 T HN 0.949 nan 8.240 nan 0.000 0.540 350 R N 0.896 121.273 120.500 -0.205 0.000 2.096 350 R HA -0.108 4.242 4.340 0.016 0.000 0.235 350 R C 1.947 178.139 176.300 -0.180 0.000 1.127 350 R CA 1.327 57.135 56.100 -0.487 0.000 0.968 350 R CB -0.129 29.604 30.300 -0.945 0.000 0.861 350 R HN 0.731 nan 8.270 nan 0.000 0.440 351 E N 0.191 120.358 120.200 -0.056 0.000 2.072 351 E HA -0.190 4.170 4.350 0.016 0.000 0.191 351 E C 1.644 178.318 176.600 0.123 0.000 0.985 351 E CA 0.847 57.262 56.400 0.025 0.000 0.801 351 E CB -0.469 29.259 29.700 0.045 0.000 0.750 351 E HN 0.305 nan 8.360 nan 0.000 0.452 352 F N 1.626 121.594 119.950 0.030 0.000 2.095 352 F HA -0.180 4.357 4.527 0.016 0.000 0.298 352 F C 2.112 177.954 175.800 0.071 0.000 1.104 352 F CA 1.232 59.270 58.000 0.062 0.000 1.232 352 F CB -0.514 38.533 39.000 0.079 0.000 0.987 352 F HN -0.069 nan 8.300 nan 0.000 0.475 353 L N -0.011 121.163 121.223 -0.082 0.000 2.083 353 L HA -0.217 4.133 4.340 0.016 0.000 0.209 353 L C 2.539 179.391 176.870 -0.030 0.000 1.083 353 L CA 1.561 56.336 54.840 -0.109 0.000 0.752 353 L CB -0.637 41.507 42.059 0.142 0.000 0.899 353 L HN 0.093 nan 8.230 nan 0.000 0.433 354 K N -0.274 120.127 120.400 0.002 0.000 2.211 354 K HA -0.133 4.197 4.320 0.016 0.000 0.203 354 K C 2.172 178.779 176.600 0.011 0.000 1.050 354 K CA 1.315 57.616 56.287 0.022 0.000 0.945 354 K CB 0.050 32.555 32.500 0.009 0.000 0.732 354 K HN 0.311 nan 8.250 nan 0.000 0.451 355 S N 0.135 115.828 115.700 -0.011 0.000 2.562 355 S HA 0.069 4.549 4.470 0.016 0.000 0.221 355 S C 0.655 175.241 174.600 -0.024 0.000 0.975 355 S CA -0.305 57.899 58.200 0.007 0.000 0.918 355 S CB -0.315 62.925 63.200 0.066 0.000 0.772 355 S HN 0.110 nan 8.310 nan 0.000 0.531 356 L N 2.758 123.935 121.223 -0.075 0.000 2.483 356 L HA 0.238 4.588 4.340 0.016 0.000 0.276 356 L C 0.841 177.730 176.870 0.033 0.000 1.213 356 L CA -0.619 54.187 54.840 -0.056 0.000 0.843 356 L CB 0.251 42.273 42.059 -0.062 0.000 1.107 356 L HN 0.382 nan 8.230 nan 0.000 0.487 357 R N 1.260 121.788 120.500 0.048 0.000 2.734 357 R HA 0.110 4.460 4.340 0.016 0.000 0.266 357 R C -0.441 175.918 176.300 0.098 0.000 1.044 357 R CA -0.613 55.527 56.100 0.066 0.000 1.128 357 R CB -0.068 30.267 30.300 0.059 0.000 1.010 357 R HN 0.221 nan 8.270 nan 0.000 0.461 358 K N 2.813 123.233 120.400 0.034 0.000 2.489 358 K HA 0.066 4.396 4.320 0.016 0.000 0.278 358 K C -1.620 174.930 176.600 -0.083 0.000 1.000 358 K CA -0.487 55.783 56.287 -0.029 0.000 1.012 358 K CB 0.190 32.666 32.500 -0.040 0.000 0.903 358 K HN 0.794 nan 8.250 nan 0.000 0.485 359 P HA 0.129 nan 4.420 nan 0.000 0.261 359 P C 0.373 177.477 177.300 -0.327 0.000 1.268 359 P CA 0.331 63.229 63.100 -0.336 0.000 0.833 359 P CB 0.105 31.529 31.700 -0.460 0.000 1.231 360 F N 0.482 120.380 119.950 -0.087 0.000 2.661 360 F HA 0.165 4.702 4.527 0.016 0.000 0.298 360 F C 2.478 178.305 175.800 0.045 0.000 1.137 360 F CA 0.915 58.883 58.000 -0.054 0.000 1.454 360 F CB -1.154 37.753 39.000 -0.154 0.000 1.103 360 F HN -0.014 nan 8.300 nan 0.000 0.577 361 G N -0.264 108.628 108.800 0.152 0.000 2.432 361 G HA2 -0.208 3.762 3.960 0.016 0.000 0.219 361 G HA3 -0.208 3.762 3.960 0.016 0.000 0.219 361 G C 1.109 176.082 174.900 0.122 0.000 1.135 361 G CA 0.986 46.151 45.100 0.107 0.000 0.767 361 G HN 0.226 nan 8.290 nan 0.000 0.550 362 D N -0.726 119.741 120.400 0.112 0.000 2.340 362 D HA 0.097 4.747 4.640 0.016 0.000 0.217 362 D C 1.390 177.783 176.300 0.155 0.000 1.081 362 D CA -0.472 53.587 54.000 0.099 0.000 0.842 362 D CB 0.070 40.894 40.800 0.040 0.000 0.934 362 D HN 0.273 nan 8.370 nan 0.000 0.511 363 F N 1.258 121.266 119.950 0.097 0.000 2.084 363 F HA -0.133 4.404 4.527 0.016 0.000 0.296 363 F C 1.877 177.773 175.800 0.161 0.000 1.111 363 F CA 1.337 59.435 58.000 0.163 0.000 1.224 363 F CB 0.113 39.285 39.000 0.287 0.000 0.991 363 F HN -0.166 nan 8.300 nan 0.000 0.471 364 M N -0.438 119.215 119.600 0.088 0.000 2.486 364 M HA 0.010 4.500 4.480 0.016 0.000 0.264 364 M C 1.953 178.323 176.300 0.117 0.000 1.125 364 M CA 0.743 56.036 55.300 -0.012 0.000 1.144 364 M CB -0.813 31.921 32.600 0.224 0.000 1.353 364 M HN 0.150 nan 8.290 nan 0.000 0.466 365 E N 1.336 121.653 120.200 0.196 0.000 2.118 365 E HA -0.138 4.222 4.350 0.016 0.000 0.195 365 E C -1.041 175.650 176.600 0.151 0.000 0.992 365 E CA 1.772 58.312 56.400 0.235 0.000 0.804 365 E CB -1.109 28.669 29.700 0.130 0.000 0.741 365 E HN 0.221 nan 8.360 nan 0.000 0.458 366 P HA -0.090 nan 4.420 nan 0.000 0.218 366 P C 0.681 177.954 177.300 -0.045 0.000 1.149 366 P CA 1.454 64.547 63.100 -0.011 0.000 0.817 366 P CB 0.098 31.752 31.700 -0.076 0.000 0.785 367 K N -1.164 119.135 120.400 -0.168 0.000 2.057 367 K HA -0.076 4.254 4.320 0.016 0.000 0.207 367 K C 1.748 178.309 176.600 -0.065 0.000 1.049 367 K CA 1.402 57.545 56.287 -0.241 0.000 0.931 367 K CB -1.193 31.047 32.500 -0.434 0.000 0.714 367 K HN 0.090 nan 8.250 nan 0.000 0.440 368 F N 1.524 121.482 119.950 0.013 0.000 2.134 368 F HA -0.138 4.398 4.527 0.016 0.000 0.299 368 F C 2.049 177.885 175.800 0.060 0.000 1.097 368 F CA 1.362 59.389 58.000 0.045 0.000 1.264 368 F CB -0.338 38.681 39.000 0.032 0.000 1.001 368 F HN 0.116 nan 8.300 nan 0.000 0.479 369 E N -0.498 119.851 120.200 0.249 0.000 2.058 369 E HA -0.268 4.092 4.350 0.016 0.000 0.194 369 E C 2.088 178.783 176.600 0.158 0.000 0.997 369 E CA 1.620 58.120 56.400 0.167 0.000 0.801 369 E CB -0.527 29.250 29.700 0.128 0.000 0.746 369 E HN 0.385 nan 8.360 nan 0.000 0.450 370 F N 1.595 121.567 119.950 0.036 0.000 2.095 370 F HA -0.241 4.296 4.527 0.016 0.000 0.298 370 F C 2.214 178.069 175.800 0.091 0.000 1.104 370 F CA 1.606 59.627 58.000 0.035 0.000 1.232 370 F CB -0.459 38.518 39.000 -0.038 0.000 0.987 370 F HN -0.042 nan 8.300 nan 0.000 0.475 371 A N -0.076 122.780 122.820 0.060 0.000 1.908 371 A HA -0.150 4.180 4.320 0.016 0.000 0.218 371 A C 2.330 179.921 177.584 0.011 0.000 1.181 371 A CA 2.063 54.113 52.037 0.022 0.000 0.627 371 A CB -1.450 17.614 19.000 0.107 0.000 0.818 371 A HN 0.300 nan 8.150 nan 0.000 0.445 372 V N 0.237 120.183 119.914 0.055 0.000 2.332 372 V HA -0.293 3.837 4.120 0.016 0.000 0.248 372 V C 2.472 178.550 176.094 -0.027 0.000 1.055 372 V CA 2.417 64.742 62.300 0.042 0.000 1.038 372 V CB -0.656 31.209 31.823 0.070 0.000 0.651 372 V HN 0.563 nan 8.190 nan 0.000 0.450 373 K N -0.968 119.388 120.400 -0.073 0.000 2.062 373 K HA -0.129 4.201 4.320 0.016 0.000 0.205 373 K C 2.132 178.630 176.600 -0.169 0.000 1.051 373 K CA 1.599 57.822 56.287 -0.107 0.000 0.941 373 K CB -0.309 32.136 32.500 -0.092 0.000 0.719 373 K HN 0.425 nan 8.250 nan 0.000 0.440 374 F N 2.857 122.525 119.950 -0.471 0.000 2.146 374 F HA -0.112 4.425 4.527 0.016 0.000 0.298 374 F C 1.726 177.376 175.800 -0.251 0.000 1.096 374 F CA 1.240 58.953 58.000 -0.478 0.000 1.275 374 F CB -0.120 38.381 39.000 -0.832 0.000 1.008 374 F HN 0.000 nan 8.300 nan 0.000 0.480 375 N N 0.776 119.430 118.700 -0.077 0.000 2.364 375 N HA -0.127 4.623 4.740 0.016 0.000 0.183 375 N C 1.890 177.319 175.510 -0.135 0.000 1.022 375 N CA 1.078 54.081 53.050 -0.078 0.000 0.883 375 N CB -0.634 37.870 38.487 0.028 0.000 0.965 375 N HN 0.399 nan 8.380 nan 0.000 0.438 376 A N 0.716 123.449 122.820 -0.145 0.000 2.070 376 A HA -0.037 4.293 4.320 0.016 0.000 0.220 376 A C 2.160 179.635 177.584 -0.182 0.000 1.159 376 A CA 0.675 52.635 52.037 -0.130 0.000 0.656 376 A CB -0.517 18.421 19.000 -0.104 0.000 0.800 376 A HN 0.243 nan 8.150 nan 0.000 0.453 377 L N -1.068 119.973 121.223 -0.304 0.000 2.291 377 L HA -0.068 4.282 4.340 0.016 0.000 0.214 377 L C 0.332 177.026 176.870 -0.293 0.000 1.120 377 L CA 0.684 55.309 54.840 -0.358 0.000 0.799 377 L CB -0.606 41.104 42.059 -0.581 0.000 0.925 377 L HN 0.461 nan 8.230 nan 0.000 0.446 378 E N 0.607 120.676 120.200 -0.219 0.000 2.389 378 E HA -0.209 4.151 4.350 0.016 0.000 0.243 378 E C -0.197 176.377 176.600 -0.043 0.000 1.154 378 E CA 0.161 56.507 56.400 -0.090 0.000 0.723 378 E CB -1.877 27.816 29.700 -0.012 0.000 1.261 378 E HN 0.465 nan 8.360 nan 0.000 0.390 379 L N 1.229 122.351 121.223 -0.168 0.000 2.439 379 L HA 0.118 4.468 4.340 0.016 0.000 0.269 379 L C 1.092 177.980 176.870 0.029 0.000 1.179 379 L CA 0.109 54.891 54.840 -0.097 0.000 0.828 379 L CB 0.203 42.141 42.059 -0.202 0.000 1.106 379 L HN 0.136 nan 8.230 nan 0.000 0.467 380 D N -0.719 119.726 120.400 0.076 0.000 2.569 380 D HA 0.130 4.780 4.640 0.016 0.000 0.266 380 D C 0.316 176.633 176.300 0.029 0.000 1.164 380 D CA -0.652 53.379 54.000 0.052 0.000 1.071 380 D CB 0.617 41.430 40.800 0.023 0.000 1.183 380 D HN 0.332 nan 8.370 nan 0.000 0.613 381 D N -0.660 119.771 120.400 0.052 0.000 2.149 381 D HA -0.168 4.482 4.640 0.016 0.000 0.198 381 D C 1.982 178.193 176.300 -0.147 0.000 0.990 381 D CA 1.996 55.996 54.000 -0.001 0.000 0.839 381 D CB -0.211 40.779 40.800 0.317 0.000 0.948 381 D HN 0.497 nan 8.370 nan 0.000 0.460 382 S N 0.848 116.495 115.700 -0.089 0.000 2.383 382 S HA -0.142 4.338 4.470 0.016 0.000 0.227 382 S C 1.520 176.089 174.600 -0.051 0.000 1.026 382 S CA 0.892 59.013 58.200 -0.132 0.000 0.981 382 S CB -0.110 62.870 63.200 -0.367 0.000 0.818 382 S HN 0.067 nan 8.310 nan 0.000 0.472 383 D N 2.135 122.524 120.400 -0.018 0.000 2.097 383 D HA -0.003 4.647 4.640 0.016 0.000 0.195 383 D C 2.060 178.399 176.300 0.064 0.000 0.989 383 D CA 1.054 55.077 54.000 0.039 0.000 0.827 383 D CB -0.489 40.339 40.800 0.046 0.000 0.966 383 D HN 0.368 nan 8.370 nan 0.000 0.456 384 L N 0.920 122.147 121.223 0.007 0.000 2.046 384 L HA -0.138 4.211 4.340 0.016 0.000 0.208 384 L C 2.624 179.484 176.870 -0.016 0.000 1.077 384 L CA 0.995 55.878 54.840 0.072 0.000 0.747 384 L CB -0.437 41.648 42.059 0.044 0.000 0.896 384 L HN -0.032 nan 8.230 nan 0.000 0.432 385 A N 0.556 123.183 122.820 -0.322 0.000 1.917 385 A HA -0.231 4.099 4.320 0.016 0.000 0.219 385 A C 2.174 179.876 177.584 0.196 0.000 1.182 385 A CA 1.974 53.911 52.037 -0.166 0.000 0.633 385 A CB -0.740 18.163 19.000 -0.160 0.000 0.819 385 A HN 0.425 nan 8.150 nan 0.000 0.448 386 I N -2.356 118.324 120.570 0.183 0.000 2.406 386 I HA -0.125 4.055 4.170 0.016 0.000 0.249 386 I C 2.318 178.606 176.117 0.284 0.000 1.122 386 I CA 1.071 62.511 61.300 0.234 0.000 1.431 386 I CB -0.369 37.746 38.000 0.193 0.000 1.087 386 I HN 0.381 nan 8.210 nan 0.000 0.424 387 F N 2.108 122.139 119.950 0.136 0.000 2.134 387 F HA -0.158 4.378 4.527 0.015 0.000 0.299 387 F C 2.220 178.109 175.800 0.148 0.000 1.097 387 F CA 1.468 59.558 58.000 0.150 0.000 1.264 387 F CB -0.326 38.771 39.000 0.161 0.000 1.001 387 F HN -0.107 nan 8.300 nan 0.000 0.479 388 I N 0.102 120.704 120.570 0.053 0.000 2.286 388 I HA -0.290 3.890 4.170 0.016 0.000 0.248 388 I C 2.645 178.810 176.117 0.080 0.000 1.115 388 I CA 1.156 62.438 61.300 -0.030 0.000 1.392 388 I CB -0.858 37.178 38.000 0.060 0.000 1.065 388 I HN 0.219 nan 8.210 nan 0.000 0.418 389 A N 0.320 123.277 122.820 0.228 0.000 1.902 389 A HA -0.147 4.183 4.320 0.016 0.000 0.217 389 A C 2.433 180.064 177.584 0.078 0.000 1.181 389 A CA 1.613 53.757 52.037 0.178 0.000 0.623 389 A CB -0.930 18.184 19.000 0.190 0.000 0.818 389 A HN 0.230 nan 8.150 nan 0.000 0.443 390 V N 0.294 120.246 119.914 0.063 0.000 2.332 390 V HA -0.295 3.835 4.120 0.016 0.000 0.248 390 V C 2.421 178.491 176.094 -0.039 0.000 1.055 390 V CA 2.114 64.439 62.300 0.042 0.000 1.038 390 V CB -0.674 31.215 31.823 0.109 0.000 0.651 390 V HN 0.584 nan 8.190 nan 0.000 0.450 391 I N -0.481 119.985 120.570 -0.173 0.000 2.179 391 I HA -0.268 3.912 4.170 0.016 0.000 0.242 391 I C 2.276 178.362 176.117 -0.052 0.000 1.088 391 I CA 1.822 63.014 61.300 -0.181 0.000 1.357 391 I CB -0.326 37.485 38.000 -0.316 0.000 1.051 391 I HN 0.243 nan 8.210 nan 0.000 0.409 392 I N 0.289 120.851 120.570 -0.014 0.000 2.179 392 I HA -0.248 3.932 4.170 0.016 0.000 0.242 392 I C 1.160 177.342 176.117 0.108 0.000 1.088 392 I CA 0.974 62.298 61.300 0.042 0.000 1.357 392 I CB -0.170 37.829 38.000 -0.002 0.000 1.051 392 I HN 0.153 nan 8.210 nan 0.000 0.409 393 L N 1.732 123.014 121.223 0.100 0.000 2.873 393 L HA 0.156 4.506 4.340 0.016 0.000 0.236 393 L C 0.124 177.038 176.870 0.073 0.000 1.375 393 L CA 0.563 55.473 54.840 0.118 0.000 1.239 393 L CB -1.121 41.010 42.059 0.120 0.000 1.603 393 L HN 0.056 nan 8.230 nan 0.000 0.430 394 S N 0.204 115.940 115.700 0.060 0.000 2.404 394 S HA 0.318 4.798 4.470 0.016 0.000 0.309 394 S C 1.406 176.019 174.600 0.022 0.000 1.076 394 S CA -0.395 57.824 58.200 0.033 0.000 1.095 394 S CB 1.477 64.688 63.200 0.019 0.000 0.972 394 S HN 0.627 nan 8.310 nan 0.000 0.484 395 G N 1.874 110.684 108.800 0.017 0.000 2.776 395 G HA2 -0.108 3.862 3.960 0.016 0.000 0.209 395 G HA3 -0.108 3.862 3.960 0.016 0.000 0.209 395 G C 0.778 175.669 174.900 -0.016 0.000 1.145 395 G CA 0.204 45.307 45.100 0.004 0.000 0.791 395 G HN 0.755 nan 8.290 nan 0.000 0.530 396 D N -0.324 120.061 120.400 -0.026 0.000 2.368 396 D HA 0.048 4.698 4.640 0.016 0.000 0.218 396 D C 0.570 176.807 176.300 -0.105 0.000 1.112 396 D CA -0.532 53.437 54.000 -0.051 0.000 0.834 396 D CB 0.054 40.831 40.800 -0.038 0.000 0.953 396 D HN -0.119 nan 8.370 nan 0.000 0.505 397 R N 1.757 122.186 120.500 -0.119 0.000 2.570 397 R HA 0.249 4.599 4.340 0.016 0.000 0.277 397 R C -2.261 173.862 176.300 -0.295 0.000 1.039 397 R CA -1.896 54.048 56.100 -0.259 0.000 1.065 397 R CB -0.872 29.339 30.300 -0.148 0.000 0.964 397 R HN 0.136 nan 8.270 nan 0.000 0.428 398 P HA 0.068 nan 4.420 nan 0.000 0.264 398 P C 0.659 177.868 177.300 -0.152 0.000 1.193 398 P CA 0.647 63.568 63.100 -0.299 0.000 0.763 398 P CB 0.530 32.022 31.700 -0.347 0.000 0.810 399 G N 1.928 110.692 108.800 -0.060 0.000 2.176 399 G HA2 -0.225 3.745 3.960 0.016 0.000 0.232 399 G HA3 -0.225 3.745 3.960 0.016 0.000 0.232 399 G C -0.014 174.887 174.900 0.002 0.000 0.986 399 G CA -0.508 44.592 45.100 -0.000 0.000 0.643 399 G HN 0.466 nan 8.290 nan 0.000 0.522 400 L N 0.879 122.092 121.223 -0.016 0.000 2.490 400 L HA 0.275 4.625 4.340 0.016 0.000 0.274 400 L C 2.081 178.943 176.870 -0.013 0.000 1.201 400 L CA -0.344 54.490 54.840 -0.011 0.000 0.869 400 L CB 0.609 42.657 42.059 -0.019 0.000 1.123 400 L HN 0.130 nan 8.230 nan 0.000 0.484 401 L N 2.400 123.615 121.223 -0.014 0.000 2.145 401 L HA 0.032 4.382 4.340 0.016 0.000 0.201 401 L C 0.285 177.144 176.870 -0.018 0.000 1.075 401 L CA 0.901 55.732 54.840 -0.015 0.000 0.773 401 L CB -0.115 41.935 42.059 -0.016 0.000 0.936 401 L HN 0.676 nan 8.230 nan 0.000 0.451 402 N N -0.701 117.984 118.700 -0.024 0.000 2.696 402 N HA 0.198 4.948 4.740 0.016 0.000 0.246 402 N C 0.567 176.064 175.510 -0.022 0.000 1.057 402 N CA -0.273 52.763 53.050 -0.023 0.000 0.867 402 N CB 2.066 40.536 38.487 -0.029 0.000 1.141 402 N HN -0.180 nan 8.380 nan 0.000 0.517 403 V N 1.390 121.294 119.914 -0.015 0.000 2.548 403 V HA -0.200 3.930 4.120 0.016 0.000 0.249 403 V C 2.397 178.488 176.094 -0.006 0.000 1.055 403 V CA 1.523 63.817 62.300 -0.011 0.000 1.065 403 V CB -0.256 31.561 31.823 -0.010 0.000 0.681 403 V HN 0.535 nan 8.190 nan 0.000 0.462 404 K N 1.475 121.872 120.400 -0.006 0.000 1.991 404 K HA -0.133 4.197 4.320 0.016 0.000 0.212 404 K C -0.156 176.444 176.600 0.000 0.000 1.049 404 K CA 2.163 58.450 56.287 -0.001 0.000 0.932 404 K CB -1.645 30.854 32.500 -0.003 0.000 0.717 404 K HN 0.387 nan 8.250 nan 0.000 0.441 405 P HA -0.121 nan 4.420 nan 0.000 0.220 405 P C 1.317 178.617 177.300 0.000 0.000 1.148 405 P CA 1.337 64.432 63.100 -0.008 0.000 0.803 405 P CB -0.047 31.640 31.700 -0.022 0.000 0.782 406 I N 0.184 120.754 120.570 -0.001 0.000 2.252 406 I HA -0.194 3.986 4.170 0.016 0.000 0.245 406 I C 2.465 178.602 176.117 0.034 0.000 1.102 406 I CA 1.490 62.800 61.300 0.018 0.000 1.385 406 I CB -0.638 37.370 38.000 0.014 0.000 1.064 406 I HN -0.049 nan 8.210 nan 0.000 0.414 407 E N 0.602 120.818 120.200 0.025 0.000 2.150 407 E HA -0.200 4.159 4.350 0.016 0.000 0.193 407 E C 1.620 178.242 176.600 0.036 0.000 0.985 407 E CA 1.026 57.446 56.400 0.032 0.000 0.814 407 E CB -0.032 29.683 29.700 0.024 0.000 0.752 407 E HN 0.437 nan 8.360 nan 0.000 0.466 408 D N 0.750 121.167 120.400 0.028 0.000 2.117 408 D HA -0.143 4.507 4.640 0.016 0.000 0.197 408 D C 1.942 178.265 176.300 0.037 0.000 0.987 408 D CA 0.937 54.954 54.000 0.028 0.000 0.829 408 D CB -0.128 40.683 40.800 0.018 0.000 0.961 408 D HN 0.213 nan 8.370 nan 0.000 0.460 409 I N 0.478 121.074 120.570 0.043 0.000 2.202 409 I HA -0.226 3.954 4.170 0.016 0.000 0.242 409 I C 2.587 178.745 176.117 0.069 0.000 1.091 409 I CA 0.859 62.193 61.300 0.056 0.000 1.368 409 I CB -0.268 37.775 38.000 0.070 0.000 1.058 409 I HN -0.038 nan 8.210 nan 0.000 0.410 410 Q N 0.792 120.635 119.800 0.072 0.000 2.124 410 Q HA -0.252 4.098 4.340 0.016 0.000 0.202 410 Q C 1.651 177.705 176.000 0.090 0.000 0.977 410 Q CA 1.784 57.637 55.803 0.083 0.000 0.850 410 Q CB 0.047 28.830 28.738 0.076 0.000 0.901 410 Q HN 0.452 nan 8.270 nan 0.000 0.429 411 D N 0.163 120.608 120.400 0.075 0.000 2.104 411 D HA -0.144 4.506 4.640 0.016 0.000 0.194 411 D C 1.557 177.900 176.300 0.072 0.000 0.994 411 D CA 0.969 55.014 54.000 0.075 0.000 0.830 411 D CB -0.331 40.503 40.800 0.056 0.000 0.959 411 D HN 0.237 nan 8.370 nan 0.000 0.452 412 N N 0.160 118.896 118.700 0.061 0.000 2.120 412 N HA -0.068 4.682 4.740 0.016 0.000 0.188 412 N C 2.013 177.564 175.510 0.069 0.000 1.024 412 N CA 0.402 53.484 53.050 0.054 0.000 0.852 412 N CB -0.348 38.166 38.487 0.045 0.000 1.003 412 N HN 0.242 nan 8.380 nan 0.000 0.424 413 L N 0.310 121.587 121.223 0.090 0.000 2.046 413 L HA -0.098 4.252 4.340 0.016 0.000 0.208 413 L C 2.152 179.108 176.870 0.144 0.000 1.077 413 L CA 0.742 55.651 54.840 0.115 0.000 0.747 413 L CB -0.405 41.728 42.059 0.123 0.000 0.896 413 L HN 0.118 nan 8.230 nan 0.000 0.432 414 L N -0.852 120.470 121.223 0.164 0.000 2.056 414 L HA -0.227 4.123 4.340 0.016 0.000 0.207 414 L C 2.754 179.688 176.870 0.107 0.000 1.078 414 L CA 1.257 56.245 54.840 0.247 0.000 0.749 414 L CB -0.503 41.731 42.059 0.293 0.000 0.901 414 L HN 0.299 nan 8.230 nan 0.000 0.433 415 Q N -0.267 119.560 119.800 0.046 0.000 2.045 415 Q HA -0.273 4.076 4.340 0.016 0.000 0.206 415 Q C 2.433 178.396 176.000 -0.062 0.000 0.991 415 Q CA 1.906 57.686 55.803 -0.038 0.000 0.851 415 Q CB -0.411 28.324 28.738 -0.004 0.000 0.911 415 Q HN 0.593 nan 8.270 nan 0.000 0.418 416 A N 0.802 123.624 122.820 0.003 0.000 1.908 416 A HA -0.191 4.139 4.320 0.016 0.000 0.218 416 A C 2.061 179.649 177.584 0.006 0.000 1.181 416 A CA 1.335 53.380 52.037 0.014 0.000 0.627 416 A CB -0.649 18.386 19.000 0.058 0.000 0.818 416 A HN 0.345 nan 8.150 nan 0.000 0.445 417 L N 0.060 121.310 121.223 0.045 0.000 2.046 417 L HA -0.142 4.208 4.340 0.016 0.000 0.208 417 L C 2.275 179.089 176.870 -0.092 0.000 1.077 417 L CA 2.699 57.590 54.840 0.084 0.000 0.747 417 L CB -0.708 41.520 42.059 0.282 0.000 0.896 417 L HN 0.615 nan 8.230 nan 0.000 0.432 418 E N -0.895 119.050 120.200 -0.424 0.000 2.051 418 E HA -0.272 4.088 4.350 0.016 0.000 0.192 418 E C 2.195 178.587 176.600 -0.347 0.000 0.991 418 E CA 1.569 57.466 56.400 -0.837 0.000 0.799 418 E CB -0.271 28.738 29.700 -1.152 0.000 0.748 418 E HN 0.411 nan 8.360 nan 0.000 0.449 419 L N 1.328 122.423 121.223 -0.212 0.000 2.017 419 L HA -0.211 4.139 4.340 0.016 0.000 0.208 419 L C 2.482 179.312 176.870 -0.066 0.000 1.073 419 L CA 2.194 56.966 54.840 -0.114 0.000 0.745 419 L CB -0.906 41.108 42.059 -0.075 0.000 0.894 419 L HN 0.197 nan 8.230 nan 0.000 0.432 420 Q N -0.337 119.438 119.800 -0.043 0.000 2.077 420 Q HA -0.218 4.132 4.340 0.016 0.000 0.206 420 Q C 2.096 178.115 176.000 0.032 0.000 0.989 420 Q CA 2.440 58.240 55.803 -0.005 0.000 0.853 420 Q CB -0.599 28.150 28.738 0.019 0.000 0.907 420 Q HN 0.621 nan 8.270 nan 0.000 0.418 421 L N -0.165 121.082 121.223 0.040 0.000 2.056 421 L HA -0.158 4.191 4.340 0.016 0.000 0.207 421 L C 2.482 179.407 176.870 0.093 0.000 1.078 421 L CA 1.182 56.089 54.840 0.112 0.000 0.749 421 L CB -0.531 41.559 42.059 0.051 0.000 0.901 421 L HN 0.165 nan 8.230 nan 0.000 0.433 422 K N 0.409 120.812 120.400 0.006 0.000 2.026 422 K HA -0.134 4.195 4.320 0.016 0.000 0.208 422 K C 2.121 178.721 176.600 0.001 0.000 1.048 422 K CA 1.372 57.658 56.287 -0.002 0.000 0.929 422 K CB -0.515 31.960 32.500 -0.043 0.000 0.713 422 K HN 0.294 nan 8.250 nan 0.000 0.439 423 L N 0.595 121.810 121.223 -0.014 0.000 2.056 423 L HA -0.184 4.166 4.340 0.016 0.000 0.207 423 L C 1.465 178.305 176.870 -0.050 0.000 1.078 423 L CA 1.429 56.252 54.840 -0.030 0.000 0.749 423 L CB -0.332 41.706 42.059 -0.036 0.000 0.901 423 L HN 0.211 nan 8.230 nan 0.000 0.433 424 N N -2.247 116.418 118.700 -0.057 0.000 2.299 424 N HA 0.005 4.755 4.740 0.016 0.000 0.187 424 N C 0.065 175.337 175.510 -0.397 0.000 1.099 424 N CA 0.296 53.230 53.050 -0.193 0.000 0.867 424 N CB 0.365 38.725 38.487 -0.210 0.000 0.974 424 N HN 0.256 nan 8.380 nan 0.000 0.477 425 H N -0.163 118.879 119.070 -0.045 0.000 2.386 425 H HA 0.174 4.741 4.556 0.018 0.000 0.232 425 H C -1.806 173.500 175.328 -0.035 0.000 1.416 425 H CA -1.342 54.679 56.048 -0.044 0.000 1.285 425 H CB 1.015 30.747 29.762 -0.049 0.000 1.625 425 H HN 0.193 nan 8.280 nan 0.000 0.521 426 P HA -0.193 nan 4.420 nan 0.000 0.219 426 P C 1.521 178.831 177.300 0.016 0.000 1.146 426 P CA 1.165 64.271 63.100 0.009 0.000 0.808 426 P CB 0.468 32.159 31.700 -0.016 0.000 0.779 427 E N 0.318 120.529 120.200 0.019 0.000 2.208 427 E HA -0.060 4.300 4.350 0.016 0.000 0.193 427 E C 0.594 177.203 176.600 0.016 0.000 0.988 427 E CA 0.702 57.110 56.400 0.013 0.000 0.828 427 E CB -0.615 29.090 29.700 0.008 0.000 0.763 427 E HN 0.074 nan 8.360 nan 0.000 0.478 428 S N 1.221 116.940 115.700 0.030 0.000 2.475 428 S HA 0.210 4.690 4.470 0.016 0.000 0.249 428 S C 0.802 175.413 174.600 0.019 0.000 1.298 428 S CA 0.004 58.211 58.200 0.012 0.000 1.125 428 S CB 0.264 63.459 63.200 -0.009 0.000 1.054 428 S HN 0.291 nan 8.310 nan 0.000 0.484 429 S N 3.197 118.907 115.700 0.017 0.000 2.447 429 S HA 0.008 4.487 4.470 0.016 0.000 0.233 429 S C 1.072 175.694 174.600 0.035 0.000 1.006 429 S CA 0.513 58.727 58.200 0.024 0.000 0.957 429 S CB -0.101 63.109 63.200 0.017 0.000 0.773 429 S HN 0.653 nan 8.310 nan 0.000 0.507 430 Q N 0.278 120.095 119.800 0.027 0.000 2.186 430 Q HA 0.381 4.731 4.340 0.016 0.000 0.241 430 Q C 1.055 177.069 176.000 0.022 0.000 0.849 430 Q CA -0.204 55.624 55.803 0.041 0.000 1.053 430 Q CB 0.540 29.293 28.738 0.024 0.000 1.146 430 Q HN 0.455 nan 8.270 nan 0.000 0.475 431 L N 0.038 121.264 121.223 0.005 0.000 2.083 431 L HA -0.110 4.239 4.340 0.016 0.000 0.209 431 L C 1.779 178.639 176.870 -0.017 0.000 1.083 431 L CA 1.518 56.321 54.840 -0.062 0.000 0.752 431 L CB -0.589 41.386 42.059 -0.140 0.000 0.899 431 L HN 0.203 nan 8.230 nan 0.000 0.433 432 F N 0.519 120.412 119.950 -0.094 0.000 2.069 432 F HA -0.227 4.310 4.527 0.016 0.000 0.298 432 F C 2.335 178.111 175.800 -0.041 0.000 1.113 432 F CA 1.703 59.666 58.000 -0.062 0.000 1.214 432 F CB -0.910 38.078 39.000 -0.021 0.000 0.978 432 F HN 0.147 nan 8.300 nan 0.000 0.474 433 A N -0.076 122.703 122.820 -0.068 0.000 1.908 433 A HA -0.264 4.066 4.320 0.016 0.000 0.218 433 A C 2.291 179.790 177.584 -0.143 0.000 1.181 433 A CA 2.031 53.973 52.037 -0.158 0.000 0.627 433 A CB -0.910 18.067 19.000 -0.038 0.000 0.818 433 A HN 0.477 nan 8.150 nan 0.000 0.445 434 K N -0.916 119.422 120.400 -0.104 0.000 2.057 434 K HA -0.123 4.207 4.320 0.016 0.000 0.207 434 K C 1.851 178.370 176.600 -0.134 0.000 1.049 434 K CA 1.433 57.657 56.287 -0.105 0.000 0.931 434 K CB -0.278 32.157 32.500 -0.110 0.000 0.714 434 K HN 0.338 nan 8.250 nan 0.000 0.440 435 L N 1.159 122.265 121.223 -0.194 0.000 2.056 435 L HA -0.086 4.264 4.340 0.016 0.000 0.207 435 L C 1.738 178.525 176.870 -0.138 0.000 1.078 435 L CA 1.580 56.267 54.840 -0.255 0.000 0.749 435 L CB -0.385 41.451 42.059 -0.371 0.000 0.901 435 L HN 0.234 nan 8.230 nan 0.000 0.433 436 L N -1.061 120.063 121.223 -0.165 0.000 2.131 436 L HA -0.204 4.146 4.340 0.016 0.000 0.210 436 L C 2.436 179.315 176.870 0.014 0.000 1.092 436 L CA 1.084 55.884 54.840 -0.068 0.000 0.759 436 L CB -0.523 41.387 42.059 -0.248 0.000 0.903 436 L HN 0.400 nan 8.230 nan 0.000 0.435 437 Q N -0.365 119.426 119.800 -0.015 0.000 2.436 437 Q HA -0.091 4.259 4.340 0.016 0.000 0.209 437 Q C 1.700 177.753 176.000 0.090 0.000 0.965 437 Q CA 0.416 56.234 55.803 0.025 0.000 0.910 437 Q CB 0.211 28.948 28.738 -0.002 0.000 0.980 437 Q HN 0.255 nan 8.270 nan 0.000 0.491 438 K N 0.145 120.631 120.400 0.143 0.000 2.439 438 K HA -0.012 4.318 4.320 0.016 0.000 0.197 438 K C 1.589 178.372 176.600 0.306 0.000 1.041 438 K CA 0.512 56.965 56.287 0.276 0.000 0.970 438 K CB 0.093 32.840 32.500 0.412 0.000 0.773 438 K HN 0.280 nan 8.250 nan 0.000 0.479 439 M N 0.329 120.066 119.600 0.228 0.000 2.159 439 M HA -0.113 4.376 4.480 0.016 0.000 0.263 439 M C 1.861 178.222 176.300 0.101 0.000 1.063 439 M CA 1.562 56.961 55.300 0.165 0.000 1.110 439 M CB -1.368 31.308 32.600 0.127 0.000 1.374 439 M HN 0.028 nan 8.290 nan 0.000 0.411 440 T N 0.884 115.496 114.554 0.096 0.000 2.684 440 T HA -0.165 4.195 4.350 0.016 0.000 0.267 440 T C 1.265 176.010 174.700 0.074 0.000 1.036 440 T CA 1.960 64.102 62.100 0.069 0.000 1.148 440 T CB -0.468 68.437 68.868 0.063 0.000 0.863 440 T HN 0.408 nan 8.240 nan 0.000 0.436 441 D N 0.926 121.406 120.400 0.134 0.000 2.097 441 D HA -0.060 4.590 4.640 0.016 0.000 0.195 441 D C 1.931 178.244 176.300 0.022 0.000 0.989 441 D CA 0.479 54.583 54.000 0.173 0.000 0.827 441 D CB -0.347 40.677 40.800 0.373 0.000 0.966 441 D HN 0.085 nan 8.370 nan 0.000 0.456 442 L N 0.952 122.128 121.223 -0.078 0.000 1.994 442 L HA -0.093 4.257 4.340 0.016 0.000 0.208 442 L C 1.976 178.740 176.870 -0.178 0.000 1.071 442 L CA 1.738 56.339 54.840 -0.398 0.000 0.745 442 L CB -0.383 41.522 42.059 -0.257 0.000 0.892 442 L HN -0.093 nan 8.230 nan 0.000 0.431 443 R N -1.185 119.280 120.500 -0.057 0.000 2.120 443 R HA -0.199 4.151 4.340 0.016 0.000 0.234 443 R C 2.200 178.491 176.300 -0.014 0.000 1.123 443 R CA 1.197 57.287 56.100 -0.016 0.000 0.975 443 R CB -0.297 30.009 30.300 0.009 0.000 0.866 443 R HN 0.408 nan 8.270 nan 0.000 0.446 444 Q N 1.045 120.833 119.800 -0.020 0.000 2.079 444 Q HA -0.117 4.233 4.340 0.016 0.000 0.200 444 Q C 1.810 177.787 176.000 -0.037 0.000 0.974 444 Q CA 1.467 57.263 55.803 -0.012 0.000 0.840 444 Q CB -0.061 28.682 28.738 0.008 0.000 0.898 444 Q HN 0.147 nan 8.270 nan 0.000 0.430 445 I N -0.178 120.334 120.570 -0.098 0.000 2.208 445 I HA -0.217 3.963 4.170 0.016 0.000 0.245 445 I C 2.258 178.321 176.117 -0.089 0.000 1.097 445 I CA 0.832 62.030 61.300 -0.170 0.000 1.363 445 I CB -1.462 36.308 38.000 -0.384 0.000 1.051 445 I HN 0.073 nan 8.210 nan 0.000 0.413 446 V N 0.595 120.509 119.914 0.000 0.000 2.295 446 V HA -0.280 3.850 4.120 0.016 0.000 0.246 446 V C 2.533 178.674 176.094 0.078 0.000 1.049 446 V CA 2.302 64.669 62.300 0.111 0.000 1.024 446 V CB -1.262 30.610 31.823 0.081 0.000 0.648 446 V HN 0.421 nan 8.190 nan 0.000 0.447 447 T N -0.283 114.292 114.554 0.035 0.000 2.684 447 T HA -0.235 4.125 4.350 0.016 0.000 0.267 447 T C 1.812 176.526 174.700 0.023 0.000 1.036 447 T CA 1.855 63.971 62.100 0.026 0.000 1.148 447 T CB -0.284 68.593 68.868 0.014 0.000 0.863 447 T HN 0.602 nan 8.240 nan 0.000 0.436 448 E N -0.191 120.018 120.200 0.015 0.000 2.106 448 E HA -0.169 4.191 4.350 0.016 0.000 0.192 448 E C 2.086 178.698 176.600 0.020 0.000 0.984 448 E CA 1.054 57.455 56.400 0.002 0.000 0.806 448 E CB -0.166 29.525 29.700 -0.014 0.000 0.750 448 E HN 0.625 nan 8.360 nan 0.000 0.458 449 H N 0.335 119.389 119.070 -0.027 0.000 2.353 449 H HA -0.085 4.481 4.556 0.017 0.000 0.300 449 H C 1.940 177.302 175.328 0.056 0.000 1.090 449 H CA 1.586 57.655 56.048 0.035 0.000 1.327 449 H CB -0.036 29.788 29.762 0.102 0.000 1.383 449 H HN -0.066 nan 8.280 nan 0.000 0.508 450 V N 0.784 120.717 119.914 0.031 0.000 2.343 450 V HA -0.269 3.861 4.120 0.016 0.000 0.247 450 V C 2.325 178.346 176.094 -0.122 0.000 1.051 450 V CA 2.144 64.404 62.300 -0.067 0.000 1.036 450 V CB -0.559 31.270 31.823 0.010 0.000 0.654 450 V HN 0.537 nan 8.190 nan 0.000 0.451 451 Q N -0.594 119.161 119.800 -0.075 0.000 2.096 451 Q HA -0.217 4.132 4.340 0.016 0.000 0.204 451 Q C 2.497 178.431 176.000 -0.110 0.000 0.982 451 Q CA 2.028 57.785 55.803 -0.077 0.000 0.850 451 Q CB -0.528 28.181 28.738 -0.049 0.000 0.901 451 Q HN 0.559 nan 8.270 nan 0.000 0.422 452 L N 0.282 121.431 121.223 -0.124 0.000 2.083 452 L HA -0.120 4.229 4.340 0.016 0.000 0.209 452 L C 2.175 178.928 176.870 -0.195 0.000 1.083 452 L CA 1.085 55.839 54.840 -0.143 0.000 0.752 452 L CB -0.823 41.183 42.059 -0.088 0.000 0.899 452 L HN 0.378 nan 8.230 nan 0.000 0.433 453 L N -0.501 120.584 121.223 -0.230 0.000 2.083 453 L HA -0.156 4.194 4.340 0.016 0.000 0.209 453 L C 2.772 179.531 176.870 -0.184 0.000 1.083 453 L CA 1.840 56.547 54.840 -0.221 0.000 0.752 453 L CB -0.984 40.868 42.059 -0.344 0.000 0.899 453 L HN 0.368 nan 8.230 nan 0.000 0.433 454 Q N -1.023 118.679 119.800 -0.165 0.000 2.079 454 Q HA -0.106 4.244 4.340 0.016 0.000 0.200 454 Q C 2.345 178.272 176.000 -0.122 0.000 0.974 454 Q CA 1.434 57.163 55.803 -0.123 0.000 0.840 454 Q CB -0.315 28.366 28.738 -0.095 0.000 0.898 454 Q HN 0.379 nan 8.270 nan 0.000 0.430 455 V N 1.088 120.916 119.914 -0.143 0.000 2.295 455 V HA -0.253 3.877 4.120 0.016 0.000 0.246 455 V C 2.337 178.314 176.094 -0.195 0.000 1.049 455 V CA 1.437 63.644 62.300 -0.154 0.000 1.024 455 V CB -0.539 31.184 31.823 -0.167 0.000 0.648 455 V HN 0.259 nan 8.190 nan 0.000 0.447 456 I N 0.613 121.027 120.570 -0.261 0.000 2.264 456 I HA -0.269 3.911 4.170 0.016 0.000 0.248 456 I C 2.886 178.903 176.117 -0.166 0.000 1.111 456 I CA 2.050 63.164 61.300 -0.310 0.000 1.382 456 I CB -0.714 37.030 38.000 -0.427 0.000 1.060 456 I HN 0.370 nan 8.210 nan 0.000 0.418 457 K N 1.198 121.527 120.400 -0.119 0.000 2.074 457 K HA -0.221 4.109 4.320 0.016 0.000 0.209 457 K C 2.018 178.582 176.600 -0.060 0.000 1.048 457 K CA 1.845 58.092 56.287 -0.067 0.000 0.926 457 K CB -0.827 31.636 32.500 -0.062 0.000 0.713 457 K HN 0.416 nan 8.250 nan 0.000 0.444 458 K N -0.060 120.295 120.400 -0.075 0.000 2.076 458 K HA -0.073 4.257 4.320 0.016 0.000 0.204 458 K C 2.755 179.317 176.600 -0.063 0.000 1.051 458 K CA 1.741 57.992 56.287 -0.061 0.000 0.949 458 K CB -0.095 32.367 32.500 -0.063 0.000 0.726 458 K HN 0.682 nan 8.250 nan 0.000 0.443 459 T N -0.197 114.303 114.554 -0.089 0.000 2.851 459 T HA -0.037 4.323 4.350 0.016 0.000 0.262 459 T C 0.756 175.422 174.700 -0.057 0.000 1.043 459 T CA 0.547 62.597 62.100 -0.084 0.000 1.140 459 T CB 0.003 68.795 68.868 -0.127 0.000 0.872 459 T HN -0.073 nan 8.240 nan 0.000 0.446 460 E N 2.765 122.931 120.200 -0.057 0.000 2.130 460 E HA 0.511 4.871 4.350 0.016 0.000 0.284 460 E C 0.534 177.132 176.600 -0.003 0.000 1.018 460 E CA -0.046 56.346 56.400 -0.014 0.000 0.817 460 E CB 0.894 30.599 29.700 0.008 0.000 1.078 460 E HN 0.685 nan 8.360 nan 0.000 0.396 464 S N 1.320 117.094 115.700 0.124 0.000 2.454 464 S HA 0.935 5.415 4.470 0.016 0.000 0.306 464 S C -0.909 173.776 174.600 0.143 0.000 1.100 464 S CA -0.763 57.500 58.200 0.106 0.000 1.087 464 S CB 1.007 nan 63.200 nan 0.000 1.019 464 S HN 1.874 nan 8.310 nan 0.000 0.480 465 L N 3.774 125.078 121.223 0.135 0.000 2.307 465 L HA 0.358 4.708 4.340 0.016 0.000 0.284 465 L C 0.301 177.261 176.870 0.151 0.000 1.023 465 L CA -0.534 54.407 54.840 0.168 0.000 0.810 465 L CB 1.372 43.549 42.059 0.197 0.000 1.231 465 L HN 0.832 nan 8.230 nan 0.000 0.423 466 H N 6.117 125.228 119.070 0.067 0.000 3.115 466 H HA -0.028 4.538 4.556 0.017 0.000 0.324 466 H C -1.782 173.573 175.328 0.044 0.000 1.007 466 H CA -0.517 55.558 56.048 0.046 0.000 1.385 466 H CB 1.105 30.882 29.762 0.025 0.000 1.351 466 H HN 0.470 nan 8.280 nan 0.000 0.592 467 P HA -0.215 nan 4.420 nan 0.000 0.216 467 P C 1.826 179.202 177.300 0.126 0.000 1.154 467 P CA 0.902 63.987 63.100 -0.024 0.000 0.865 467 P CB 0.139 31.756 31.700 -0.138 0.000 0.789 468 L N -1.160 120.255 121.223 0.320 0.000 2.083 468 L HA -0.132 4.218 4.340 0.016 0.000 0.209 468 L C 2.155 179.059 176.870 0.056 0.000 1.083 468 L CA 1.733 56.668 54.840 0.160 0.000 0.752 468 L CB -1.290 40.832 42.059 0.105 0.000 0.899 468 L HN -0.109 nan 8.230 nan 0.000 0.433 469 L N -1.271 120.018 121.223 0.109 0.000 2.056 469 L HA -0.196 4.154 4.340 0.016 0.000 0.207 469 L C 2.616 179.563 176.870 0.128 0.000 1.078 469 L CA 1.214 56.077 54.840 0.039 0.000 0.749 469 L CB -0.728 41.426 42.059 0.159 0.000 0.901 469 L HN 0.341 nan 8.230 nan 0.000 0.433 470 Q N -0.009 119.913 119.800 0.203 0.000 2.112 470 Q HA -0.298 4.052 4.340 0.016 0.000 0.206 470 Q C 2.118 178.191 176.000 0.122 0.000 0.987 470 Q CA 1.880 57.804 55.803 0.202 0.000 0.858 470 Q CB -0.184 28.633 28.738 0.131 0.000 0.905 470 Q HN 0.510 nan 8.270 nan 0.000 0.420 471 E N 0.596 120.829 120.200 0.055 0.000 2.077 471 E HA -0.186 4.174 4.350 0.016 0.000 0.193 471 E C 1.933 178.507 176.600 -0.043 0.000 0.989 471 E CA 0.805 57.210 56.400 0.009 0.000 0.800 471 E CB -0.008 29.692 29.700 -0.001 0.000 0.746 471 E HN 0.329 nan 8.360 nan 0.000 0.452 472 I N -0.004 120.496 120.570 -0.117 0.000 2.226 472 I HA -0.273 3.906 4.170 0.016 0.000 0.245 472 I C 1.829 177.813 176.117 -0.221 0.000 1.100 472 I CA 1.032 62.189 61.300 -0.237 0.000 1.374 472 I CB -0.186 37.589 38.000 -0.375 0.000 1.057 472 I HN 0.190 nan 8.210 nan 0.000 0.413 473 Y N 0.720 121.034 120.300 0.023 0.000 2.373 473 Y HA -0.062 4.498 4.550 0.017 0.000 0.293 473 Y C 1.609 177.510 175.900 0.001 0.000 1.129 473 Y CA 0.214 58.329 58.100 0.026 0.000 1.226 473 Y CB -0.714 37.789 38.460 0.071 0.000 1.000 473 Y HN -0.175 nan 8.280 nan 0.000 0.549 474 K N 1.816 122.296 120.400 0.134 0.000 2.430 474 K HA -0.064 4.266 4.320 0.016 0.000 0.280 474 K C -0.097 176.536 176.600 0.055 0.000 1.063 474 K CA 0.516 56.853 56.287 0.084 0.000 1.071 474 K CB -1.212 31.321 32.500 0.055 0.000 0.899 474 K HN 0.535 nan 8.250 nan 0.000 0.473 475 D N 0.522 120.964 120.400 0.069 0.000 2.911 475 D HA -0.234 4.416 4.640 0.016 0.000 0.227 475 D C 0.272 176.632 176.300 0.099 0.000 1.164 475 D CA 1.044 55.090 54.000 0.075 0.000 0.782 475 D CB -1.245 39.596 40.800 0.068 0.000 1.094 475 D HN 0.452 nan 8.370 nan 0.000 0.425 476 L N 0.000 121.275 121.223 0.087 0.000 2.949 476 L HA 0.000 4.350 4.340 0.016 0.000 0.249 476 L CA 0.000 54.892 54.840 0.087 0.000 0.813 476 L CB 0.000 42.094 42.059 0.059 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502