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 1sw6_1_B DATA FIRST_RESID 212 DATA SEQUENCE GPIITFTHDL TSDFLSSPLK IMKALPSPVV NDNEQKMKLE AFLQRLLXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS FDSLLQEVND AFPNTQLNLN DATA SEQUENCE IPVDEHGNTP LHWLTSIANL ELVKHLVKHG SNRLYGDNMG ESCLVKAVKS DATA SEQUENCE VNNYDSGTFE ALLDYLYPCL ILEDSMNRTI LHHIIITSGM TGCSAAAKYY DATA SEQUENCE LDILMGWIVK KQNRPIQSGX XXXXXXXXXX XXXXKDSILE NLDLKWIIAN DATA SEQUENCE MLNAQDSNGD TCLNIAARLG NISIVDALLD YGADPFIANK SGLRPVDFGA DATA SEQUENCE G 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 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 212 G C 0.000 174.862 174.900 -0.064 0.000 0.946 212 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 213 P HA 0.508 nan 4.420 nan 0.000 0.277 213 P C -0.342 176.907 177.300 -0.085 0.000 1.240 213 P CA -0.479 62.575 63.100 -0.076 0.000 0.798 213 P CB 0.990 32.652 31.700 -0.064 0.000 0.979 214 I N 2.740 123.250 120.570 -0.100 0.000 2.304 214 I HA 0.174 4.342 4.170 -0.004 0.000 0.291 214 I C 0.172 176.230 176.117 -0.099 0.000 1.018 214 I CA -0.756 60.486 61.300 -0.096 0.000 1.260 214 I CB 0.512 38.458 38.000 -0.090 0.000 1.390 214 I HN 0.086 nan 8.210 nan 0.000 0.475 215 I N 5.575 126.075 120.570 -0.116 0.000 2.483 215 I HA 0.036 4.203 4.170 -0.004 0.000 0.291 215 I C 0.821 176.816 176.117 -0.203 0.000 1.112 215 I CA 0.553 61.764 61.300 -0.150 0.000 1.350 215 I CB -0.193 37.803 38.000 -0.006 0.000 1.419 215 I HN 0.517 nan 8.210 nan 0.000 0.523 216 T N 6.709 121.074 114.554 -0.315 0.000 2.934 216 T HA 0.713 5.061 4.350 -0.004 0.000 0.283 216 T C -0.741 173.587 174.700 -0.620 0.000 1.005 216 T CA -0.170 61.796 62.100 -0.223 0.000 1.041 216 T CB 0.698 69.529 68.868 -0.061 0.000 1.042 216 T HN 0.216 nan 8.240 nan 0.000 0.505 217 F N 0.759 120.726 119.950 0.029 0.000 2.599 217 F HA 0.539 5.064 4.527 -0.004 0.000 0.311 217 F C 1.061 176.794 175.800 -0.111 0.000 1.076 217 F CA -0.934 57.057 58.000 -0.015 0.000 0.937 217 F CB 2.377 41.380 39.000 0.004 0.000 1.282 217 F HN 0.549 nan 8.300 nan 0.000 0.460 218 T N -1.398 113.185 114.554 0.049 0.000 3.058 218 T HA 0.041 4.389 4.350 -0.004 0.000 0.278 218 T C 1.445 176.093 174.700 -0.087 0.000 0.974 218 T CA 0.363 62.438 62.100 -0.043 0.000 0.893 218 T CB -0.487 68.382 68.868 0.002 0.000 1.138 218 T HN 0.738 nan 8.240 nan 0.000 0.529 219 H N 1.318 120.438 119.070 0.083 0.000 2.460 219 H HA -0.023 4.531 4.556 -0.003 0.000 0.297 219 H C 1.392 176.734 175.328 0.024 0.000 1.103 219 H CA 2.183 58.261 56.048 0.049 0.000 1.292 219 H CB -0.302 29.494 29.762 0.055 0.000 1.376 219 H HN 0.462 nan 8.280 nan 0.000 0.531 220 D N 0.239 120.450 120.400 -0.314 0.000 2.441 220 D HA 0.061 4.699 4.640 -0.004 0.000 0.210 220 D C 0.191 176.445 176.300 -0.077 0.000 1.102 220 D CA -0.232 53.712 54.000 -0.093 0.000 0.840 220 D CB -0.266 40.487 40.800 -0.079 0.000 0.990 220 D HN 0.407 nan 8.370 nan 0.000 0.505 221 L N 0.902 122.061 121.223 -0.106 0.000 2.315 221 L HA 0.500 4.838 4.340 -0.004 0.000 0.278 221 L C 0.142 176.992 176.870 -0.035 0.000 1.088 221 L CA -0.121 54.699 54.840 -0.034 0.000 0.899 221 L CB 0.806 42.847 42.059 -0.030 0.000 1.277 221 L HN 0.008 nan 8.230 nan 0.000 0.431 222 T N -0.556 113.960 114.554 -0.064 0.000 2.663 222 T HA 0.460 4.808 4.350 -0.004 0.000 0.302 222 T C 0.132 174.655 174.700 -0.294 0.000 1.523 222 T CA 0.584 62.611 62.100 -0.123 0.000 1.011 222 T CB 0.936 69.745 68.868 -0.099 0.000 1.841 222 T HN 0.563 nan 8.240 nan 0.000 0.462 223 S N 0.279 115.806 115.700 -0.288 0.000 4.156 223 S HA -0.160 4.308 4.470 -0.004 0.000 0.617 223 S C 0.083 174.499 174.600 -0.308 0.000 1.870 223 S CA 1.172 59.130 58.200 -0.403 0.000 4.248 223 S CB -1.677 61.021 63.200 -0.837 0.000 0.203 223 S HN 0.887 nan 8.310 nan 0.000 0.460 224 D N 0.498 120.648 120.400 -0.417 0.000 2.527 224 D HA 0.337 4.975 4.640 -0.004 0.000 0.224 224 D C 0.471 176.894 176.300 0.205 0.000 1.217 224 D CA 0.062 54.026 54.000 -0.060 0.000 0.819 224 D CB 0.047 40.868 40.800 0.036 0.000 1.061 224 D HN 0.489 nan 8.370 nan 0.000 0.515 225 F N 0.365 120.311 119.950 -0.007 0.000 2.732 225 F HA 0.186 4.710 4.527 -0.003 0.000 0.303 225 F C 1.396 177.187 175.800 -0.015 0.000 1.110 225 F CA -0.027 57.966 58.000 -0.011 0.000 1.355 225 F CB 0.705 39.687 39.000 -0.030 0.000 1.081 225 F HN -0.113 nan 8.300 nan 0.000 0.565 226 L N -0.542 120.753 121.223 0.120 0.000 3.519 226 L HA 0.183 4.520 4.340 -0.004 0.000 0.323 226 L C 0.971 177.860 176.870 0.032 0.000 1.289 226 L CA 0.185 55.061 54.840 0.060 0.000 1.039 226 L CB -0.077 41.999 42.059 0.030 0.000 1.438 226 L HN -0.013 nan 8.230 nan 0.000 0.619 227 S N -3.320 112.404 115.700 0.040 0.000 3.448 227 S HA 0.213 4.680 4.470 -0.004 0.000 0.254 227 S C 0.643 175.268 174.600 0.043 0.000 1.102 227 S CA 0.393 58.609 58.200 0.027 0.000 0.797 227 S CB -0.343 62.862 63.200 0.008 0.000 0.891 227 S HN 0.308 nan 8.310 nan 0.000 0.474 228 S N 4.320 120.055 115.700 0.059 0.000 2.560 228 S HA 0.295 4.763 4.470 -0.004 0.000 0.276 228 S C -2.520 172.130 174.600 0.083 0.000 1.350 228 S CA -0.647 57.595 58.200 0.070 0.000 1.024 228 S CB -0.947 62.307 63.200 0.089 0.000 0.864 228 S HN 0.471 nan 8.310 nan 0.000 0.536 229 P HA 0.021 nan 4.420 nan 0.000 0.257 229 P C -0.127 177.264 177.300 0.152 0.000 1.189 229 P CA -0.358 62.806 63.100 0.107 0.000 0.780 229 P CB -0.068 31.690 31.700 0.097 0.000 0.772 230 L N 4.840 126.161 121.223 0.164 0.000 2.678 230 L HA -0.038 4.300 4.340 -0.004 0.000 0.285 230 L C 0.357 177.487 176.870 0.432 0.000 1.233 230 L CA 1.437 56.401 54.840 0.207 0.000 0.920 230 L CB -0.485 41.598 42.059 0.040 0.000 1.176 230 L HN 0.333 nan 8.230 nan 0.000 0.495 231 K N 4.628 125.243 120.400 0.360 0.000 2.495 231 K HA 0.464 4.782 4.320 -0.004 0.000 0.268 231 K C -0.942 175.859 176.600 0.335 0.000 1.008 231 K CA -0.937 55.569 56.287 0.366 0.000 0.882 231 K CB 1.571 34.177 32.500 0.177 0.000 1.443 231 K HN 0.343 nan 8.250 nan 0.000 0.447 232 I N 2.897 123.621 120.570 0.257 0.000 2.648 232 I HA 0.098 4.266 4.170 -0.004 0.000 0.284 232 I C 0.716 176.880 176.117 0.078 0.000 1.153 232 I CA 0.403 61.816 61.300 0.188 0.000 1.426 232 I CB -0.245 37.821 38.000 0.111 0.000 1.381 232 I HN 0.542 nan 8.210 nan 0.000 0.571 233 M N 5.122 124.733 119.600 0.019 0.000 2.572 233 M HA 0.565 5.043 4.480 -0.004 0.000 0.299 233 M C -0.766 175.484 176.300 -0.084 0.000 1.205 233 M CA -1.134 54.121 55.300 -0.076 0.000 0.876 233 M CB 2.477 34.946 32.600 -0.218 0.000 1.728 233 M HN 0.127 nan 8.290 nan 0.000 0.458 234 K N 1.864 122.208 120.400 -0.094 0.000 2.295 234 K HA 0.528 4.846 4.320 -0.004 0.000 0.270 234 K C -0.078 176.460 176.600 -0.103 0.000 1.011 234 K CA 0.089 56.336 56.287 -0.066 0.000 0.953 234 K CB 1.316 33.791 32.500 -0.043 0.000 0.956 234 K HN 0.894 nan 8.250 nan 0.000 0.477 235 A N 3.345 126.133 122.820 -0.053 0.000 2.425 235 A HA 0.181 4.499 4.320 -0.004 0.000 0.242 235 A C 0.312 177.872 177.584 -0.040 0.000 1.077 235 A CA -0.339 51.667 52.037 -0.052 0.000 0.781 235 A CB -0.030 18.977 19.000 0.012 0.000 1.020 235 A HN 0.662 nan 8.150 nan 0.000 0.494 236 L N 2.127 123.315 121.223 -0.058 0.000 2.456 236 L HA 0.183 4.521 4.340 -0.004 0.000 0.272 236 L C -1.951 175.007 176.870 0.146 0.000 1.189 236 L CA -1.453 53.385 54.840 -0.003 0.000 0.846 236 L CB 0.172 42.137 42.059 -0.157 0.000 1.111 236 L HN 0.461 nan 8.230 nan 0.000 0.475 237 P HA 0.004 nan 4.420 nan 0.000 0.269 237 P C -0.642 176.771 177.300 0.188 0.000 1.209 237 P CA -0.365 62.814 63.100 0.131 0.000 0.776 237 P CB 0.542 32.297 31.700 0.092 0.000 0.876 238 S N 3.945 119.695 115.700 0.085 0.000 2.546 238 S HA 0.120 4.588 4.470 -0.004 0.000 0.290 238 S C -1.860 172.697 174.600 -0.072 0.000 1.290 238 S CA -0.936 57.249 58.200 -0.024 0.000 1.069 238 S CB -0.837 62.318 63.200 -0.075 0.000 0.846 238 S HN 0.328 nan 8.310 nan 0.000 0.495 239 P HA 0.038 nan 4.420 nan 0.000 0.267 239 P C -0.317 176.910 177.300 -0.121 0.000 1.200 239 P CA -0.257 62.728 63.100 -0.192 0.000 0.772 239 P CB 0.748 32.193 31.700 -0.424 0.000 0.855 240 V N 4.384 124.263 119.914 -0.059 0.000 2.454 240 V HA 0.095 4.213 4.120 -0.004 0.000 0.255 240 V C -0.285 175.786 176.094 -0.037 0.000 1.009 240 V CA -0.708 61.564 62.300 -0.046 0.000 1.149 240 V CB 0.505 32.315 31.823 -0.021 0.000 1.418 240 V HN 0.191 nan 8.190 nan 0.000 0.567 241 V N 5.267 125.149 119.914 -0.054 0.000 2.485 241 V HA 0.142 4.260 4.120 -0.004 0.000 0.287 241 V C 1.573 177.648 176.094 -0.032 0.000 1.022 241 V CA 0.200 62.476 62.300 -0.040 0.000 1.067 241 V CB 0.644 32.434 31.823 -0.054 0.000 0.967 241 V HN 0.770 nan 8.190 nan 0.000 0.479 242 N N 3.144 121.833 118.700 -0.019 0.000 2.047 242 N HA -0.111 4.627 4.740 -0.004 0.000 0.193 242 N C 0.946 176.449 175.510 -0.013 0.000 1.055 242 N CA 0.718 53.760 53.050 -0.014 0.000 0.847 242 N CB -0.358 38.125 38.487 -0.007 0.000 1.038 242 N HN 0.799 nan 8.380 nan 0.000 0.427 243 D N 1.989 122.383 120.400 -0.010 0.000 3.304 243 D HA -0.146 4.492 4.640 -0.004 0.000 0.241 243 D C 0.765 177.059 176.300 -0.009 0.000 1.310 243 D CA 0.297 54.293 54.000 -0.006 0.000 0.884 243 D CB -0.261 40.535 40.800 -0.007 0.000 1.167 243 D HN 0.083 nan 8.370 nan 0.000 0.598 244 N N 3.074 121.773 118.700 -0.002 0.000 2.515 244 N HA -0.083 4.655 4.740 -0.004 0.000 0.185 244 N C 0.980 176.497 175.510 0.010 0.000 1.109 244 N CA 0.356 53.406 53.050 0.000 0.000 0.903 244 N CB 0.298 38.789 38.487 0.006 0.000 0.969 244 N HN 0.577 nan 8.380 nan 0.000 0.450 245 E N -0.074 120.137 120.200 0.018 0.000 2.158 245 E HA -0.062 4.286 4.350 -0.004 0.000 0.191 245 E C 1.605 178.216 176.600 0.019 0.000 0.982 245 E CA 0.543 56.969 56.400 0.043 0.000 0.823 245 E CB 0.128 29.860 29.700 0.054 0.000 0.766 245 E HN 0.439 nan 8.360 nan 0.000 0.468 246 Q N 0.593 120.386 119.800 -0.012 0.000 2.172 246 Q HA -0.135 4.203 4.340 -0.004 0.000 0.200 246 Q C 2.008 177.965 176.000 -0.073 0.000 0.964 246 Q CA 0.908 56.682 55.803 -0.048 0.000 0.855 246 Q CB -0.014 28.696 28.738 -0.047 0.000 0.918 246 Q HN 0.041 nan 8.270 nan 0.000 0.444 247 K N -0.048 120.321 120.400 -0.053 0.000 2.288 247 K HA -0.069 4.249 4.320 -0.004 0.000 0.201 247 K C 1.816 178.383 176.600 -0.055 0.000 1.048 247 K CA 0.681 56.933 56.287 -0.058 0.000 0.956 247 K CB 0.259 32.733 32.500 -0.043 0.000 0.746 247 K HN 0.060 nan 8.250 nan 0.000 0.461 248 M N 0.712 120.287 119.600 -0.042 0.000 2.248 248 M HA -0.027 4.451 4.480 -0.004 0.000 0.265 248 M C 2.072 178.260 176.300 -0.187 0.000 1.079 248 M CA 1.342 56.626 55.300 -0.027 0.000 1.150 248 M CB -0.583 32.063 32.600 0.077 0.000 1.366 248 M HN 0.118 nan 8.290 nan 0.000 0.433 249 K N 0.523 120.728 120.400 -0.324 0.000 2.057 249 K HA -0.173 4.144 4.320 -0.004 0.000 0.207 249 K C 2.025 178.345 176.600 -0.466 0.000 1.049 249 K CA 1.059 56.873 56.287 -0.788 0.000 0.931 249 K CB -0.086 32.096 32.500 -0.529 0.000 0.714 249 K HN 0.119 nan 8.250 nan 0.000 0.440 250 L N 1.589 122.677 121.223 -0.226 0.000 2.027 250 L HA -0.116 4.221 4.340 -0.004 0.000 0.206 250 L C 2.257 179.115 176.870 -0.019 0.000 1.074 250 L CA 1.782 56.573 54.840 -0.082 0.000 0.745 250 L CB -0.532 41.484 42.059 -0.072 0.000 0.898 250 L HN 0.180 nan 8.230 nan 0.000 0.433 251 E N 0.161 120.330 120.200 -0.052 0.000 2.130 251 E HA -0.253 4.095 4.350 -0.004 0.000 0.196 251 E C 2.088 178.683 176.600 -0.009 0.000 0.998 251 E CA 1.453 57.851 56.400 -0.003 0.000 0.806 251 E CB -0.287 29.414 29.700 0.002 0.000 0.738 251 E HN 0.630 nan 8.360 nan 0.000 0.459 252 A N 0.205 122.977 122.820 -0.079 0.000 1.873 252 A HA -0.167 4.151 4.320 -0.004 0.000 0.215 252 A C 2.171 179.733 177.584 -0.036 0.000 1.186 252 A CA 1.341 53.337 52.037 -0.069 0.000 0.616 252 A CB -0.948 17.925 19.000 -0.213 0.000 0.823 252 A HN 0.356 nan 8.150 nan 0.000 0.442 253 F N 0.868 120.698 119.950 -0.201 0.000 2.095 253 F HA -0.175 4.349 4.527 -0.004 0.000 0.298 253 F C 1.924 177.668 175.800 -0.094 0.000 1.104 253 F CA 1.739 59.636 58.000 -0.171 0.000 1.232 253 F CB -0.394 38.482 39.000 -0.207 0.000 0.987 253 F HN 0.143 nan 8.300 nan 0.000 0.475 254 L N -0.303 120.852 121.223 -0.112 0.000 2.046 254 L HA -0.241 4.097 4.340 -0.004 0.000 0.208 254 L C 2.642 179.443 176.870 -0.115 0.000 1.077 254 L CA 1.174 55.951 54.840 -0.104 0.000 0.747 254 L CB -0.929 41.213 42.059 0.138 0.000 0.896 254 L HN 0.161 nan 8.230 nan 0.000 0.432 255 Q N -0.156 119.605 119.800 -0.065 0.000 2.135 255 Q HA -0.178 4.160 4.340 -0.004 0.000 0.204 255 Q C 2.384 178.319 176.000 -0.107 0.000 0.981 255 Q CA 1.224 56.992 55.803 -0.058 0.000 0.856 255 Q CB -0.302 28.423 28.738 -0.022 0.000 0.902 255 Q HN 0.327 nan 8.270 nan 0.000 0.425 256 R N 0.471 120.872 120.500 -0.165 0.000 2.105 256 R HA -0.065 4.273 4.340 -0.004 0.000 0.239 256 R C 2.369 178.537 176.300 -0.219 0.000 1.135 256 R CA 0.798 56.786 56.100 -0.186 0.000 0.967 256 R CB -0.708 29.456 30.300 -0.227 0.000 0.861 256 R HN 0.320 nan 8.270 nan 0.000 0.442 257 L N 0.558 121.600 121.223 -0.302 0.000 2.027 257 L HA -0.089 4.249 4.340 -0.004 0.000 0.206 257 L C 0.886 177.685 176.870 -0.118 0.000 1.074 257 L CA 0.989 55.697 54.840 -0.221 0.000 0.745 257 L CB -0.216 41.708 42.059 -0.225 0.000 0.898 257 L HN 0.130 nan 8.230 nan 0.000 0.433 292 F N 1.767 121.643 119.950 -0.123 0.000 2.069 292 F HA -0.073 4.452 4.527 -0.003 0.000 0.298 292 F C 2.126 177.853 175.800 -0.121 0.000 1.113 292 F CA 2.547 60.440 58.000 -0.178 0.000 1.214 292 F CB -0.386 38.287 39.000 -0.544 0.000 0.978 292 F HN 0.740 nan 8.300 nan 0.000 0.474 293 D N -0.578 119.870 120.400 0.079 0.000 2.149 293 D HA -0.164 4.474 4.640 -0.004 0.000 0.198 293 D C 2.387 178.666 176.300 -0.035 0.000 0.990 293 D CA 1.681 55.698 54.000 0.029 0.000 0.839 293 D CB -0.337 40.515 40.800 0.086 0.000 0.948 293 D HN 0.283 nan 8.370 nan 0.000 0.460 294 S N 0.602 116.289 115.700 -0.022 0.000 2.357 294 S HA -0.093 4.375 4.470 -0.004 0.000 0.221 294 S C 1.922 176.491 174.600 -0.052 0.000 1.031 294 S CA 0.180 58.365 58.200 -0.026 0.000 0.982 294 S CB -0.180 63.015 63.200 -0.008 0.000 0.853 294 S HN 0.116 nan 8.310 nan 0.000 0.458 295 L N 1.334 122.505 121.223 -0.087 0.000 2.131 295 L HA 0.051 4.389 4.340 -0.004 0.000 0.210 295 L C 1.986 178.829 176.870 -0.044 0.000 1.092 295 L CA 1.156 55.942 54.840 -0.089 0.000 0.759 295 L CB -0.513 41.439 42.059 -0.179 0.000 0.903 295 L HN 0.233 nan 8.230 nan 0.000 0.435 296 L N -0.388 120.747 121.223 -0.148 0.000 2.044 296 L HA -0.212 4.126 4.340 -0.004 0.000 0.205 296 L C 2.671 179.448 176.870 -0.155 0.000 1.075 296 L CA 2.149 56.845 54.840 -0.240 0.000 0.747 296 L CB -0.805 40.999 42.059 -0.426 0.000 0.903 296 L HN 0.633 nan 8.230 nan 0.000 0.435 297 Q N -1.118 118.622 119.800 -0.101 0.000 2.170 297 Q HA -0.243 4.095 4.340 -0.004 0.000 0.203 297 Q C 1.758 177.742 176.000 -0.026 0.000 0.976 297 Q CA 1.936 57.705 55.803 -0.056 0.000 0.858 297 Q CB -0.524 28.196 28.738 -0.031 0.000 0.907 297 Q HN 0.630 nan 8.270 nan 0.000 0.433 298 E N 0.675 120.866 120.200 -0.015 0.000 2.015 298 E HA -0.136 4.212 4.350 -0.004 0.000 0.191 298 E C 2.148 178.783 176.600 0.058 0.000 0.991 298 E CA 1.555 57.965 56.400 0.018 0.000 0.802 298 E CB 0.032 29.743 29.700 0.018 0.000 0.759 298 E HN 0.210 nan 8.360 nan 0.000 0.447 299 V N 2.329 122.283 119.914 0.067 0.000 2.594 299 V HA -0.213 3.905 4.120 -0.004 0.000 0.253 299 V C 1.734 177.895 176.094 0.111 0.000 1.069 299 V CA 1.361 63.733 62.300 0.120 0.000 1.082 299 V CB -0.485 31.374 31.823 0.061 0.000 0.680 299 V HN 0.263 nan 8.190 nan 0.000 0.469 300 N N 0.062 118.768 118.700 0.009 0.000 2.409 300 N HA -0.094 4.644 4.740 -0.004 0.000 0.179 300 N C 1.323 176.860 175.510 0.044 0.000 1.032 300 N CA 1.021 54.073 53.050 0.002 0.000 0.898 300 N CB -0.043 38.408 38.487 -0.059 0.000 0.971 300 N HN 0.492 nan 8.380 nan 0.000 0.441 301 D N 0.108 120.536 120.400 0.046 0.000 2.301 301 D HA 0.127 4.765 4.640 -0.004 0.000 0.206 301 D C 1.684 178.005 176.300 0.035 0.000 0.979 301 D CA 0.280 54.298 54.000 0.030 0.000 0.874 301 D CB 0.071 40.880 40.800 0.014 0.000 0.968 301 D HN 0.130 nan 8.370 nan 0.000 0.510 302 A N -0.008 122.866 122.820 0.090 0.000 1.970 302 A HA -0.007 4.311 4.320 -0.004 0.000 0.216 302 A C 0.498 178.002 177.584 -0.134 0.000 1.170 302 A CA 0.655 52.703 52.037 0.018 0.000 0.645 302 A CB -0.206 18.882 19.000 0.147 0.000 0.816 302 A HN 0.104 nan 8.150 nan 0.000 0.447 303 F N -0.161 119.775 119.950 -0.024 0.000 2.449 303 F HA 0.320 4.844 4.527 -0.003 0.000 0.329 303 F C -1.745 174.036 175.800 -0.031 0.000 1.245 303 F CA -2.321 55.664 58.000 -0.024 0.000 1.193 303 F CB 1.319 40.304 39.000 -0.025 0.000 1.425 303 F HN 0.101 nan 8.300 nan 0.000 0.544 304 P HA -0.067 nan 4.420 nan 0.000 0.233 304 P C 0.702 178.024 177.300 0.036 0.000 1.167 304 P CA 1.019 64.145 63.100 0.042 0.000 0.770 304 P CB 0.501 32.207 31.700 0.009 0.000 0.837 305 N N 0.414 119.141 118.700 0.045 0.000 2.171 305 N HA -0.023 4.715 4.740 -0.004 0.000 0.184 305 N C 0.986 176.517 175.510 0.036 0.000 1.021 305 N CA 1.271 54.341 53.050 0.033 0.000 0.854 305 N CB -0.618 37.886 38.487 0.029 0.000 0.994 305 N HN 0.307 nan 8.380 nan 0.000 0.426 306 T N -0.866 113.721 114.554 0.056 0.000 2.856 306 T HA 0.415 4.763 4.350 -0.004 0.000 0.283 306 T C -0.063 174.642 174.700 0.007 0.000 1.008 306 T CA -0.917 61.200 62.100 0.029 0.000 0.997 306 T CB 2.375 71.261 68.868 0.030 0.000 0.992 306 T HN -0.058 nan 8.240 nan 0.000 0.454 307 Q N 0.880 120.669 119.800 -0.018 0.000 2.368 307 Q HA 0.348 4.686 4.340 -0.004 0.000 0.237 307 Q C -0.397 175.551 176.000 -0.086 0.000 0.987 307 Q CA -0.969 54.805 55.803 -0.047 0.000 0.896 307 Q CB 0.842 29.555 28.738 -0.040 0.000 1.241 307 Q HN 0.565 nan 8.270 nan 0.000 0.485 308 L N 2.387 123.527 121.223 -0.138 0.000 2.410 308 L HA 0.095 4.433 4.340 -0.004 0.000 0.273 308 L C -0.519 176.259 176.870 -0.153 0.000 1.152 308 L CA 0.555 55.273 54.840 -0.204 0.000 0.855 308 L CB 0.236 42.088 42.059 -0.346 0.000 1.129 308 L HN 0.504 nan 8.230 nan 0.000 0.463 309 N N 4.844 123.463 118.700 -0.135 0.000 2.626 309 N HA 0.203 4.941 4.740 -0.004 0.000 0.249 309 N C 0.428 175.879 175.510 -0.098 0.000 1.021 309 N CA -0.296 52.696 53.050 -0.097 0.000 0.886 309 N CB 0.829 39.270 38.487 -0.076 0.000 1.149 309 N HN 0.731 nan 8.380 nan 0.000 0.517 310 L N 1.408 122.581 121.223 -0.083 0.000 2.376 310 L HA 0.081 4.418 4.340 -0.004 0.000 0.219 310 L C 0.594 177.421 176.870 -0.072 0.000 1.133 310 L CA 0.539 55.346 54.840 -0.055 0.000 0.816 310 L CB -0.062 41.991 42.059 -0.010 0.000 0.933 310 L HN 0.322 nan 8.230 nan 0.000 0.449 311 N N 1.169 119.826 118.700 -0.073 0.000 3.259 311 N HA 0.200 4.938 4.740 -0.004 0.000 0.308 311 N C -0.661 174.690 175.510 -0.265 0.000 1.334 311 N CA 0.232 53.198 53.050 -0.139 0.000 1.202 311 N CB 0.500 38.997 38.487 0.015 0.000 1.485 311 N HN 0.122 nan 8.380 nan 0.000 0.549 312 I N 0.401 120.827 120.570 -0.239 0.000 2.569 312 I HA 0.362 4.530 4.170 -0.004 0.000 0.290 312 I C -2.460 173.501 176.117 -0.260 0.000 1.088 312 I CA -2.547 58.611 61.300 -0.236 0.000 1.047 312 I CB 2.415 40.318 38.000 -0.161 0.000 1.237 312 I HN -0.043 nan 8.210 nan 0.000 0.421 313 P HA 0.015 nan 4.420 nan 0.000 0.264 313 P C 0.366 177.513 177.300 -0.255 0.000 1.193 313 P CA 0.149 63.092 63.100 -0.262 0.000 0.763 313 P CB 0.790 32.370 31.700 -0.199 0.000 0.810 314 V N -0.995 118.696 119.914 -0.372 0.000 3.528 314 V HA 0.232 4.350 4.120 -0.004 0.000 0.294 314 V C 0.169 176.185 176.094 -0.130 0.000 1.404 314 V CA 0.222 62.295 62.300 -0.379 0.000 1.065 314 V CB -0.506 30.809 31.823 -0.847 0.000 0.904 314 V HN 0.555 nan 8.190 nan 0.000 0.435 315 D N -2.123 118.254 120.400 -0.039 0.000 2.759 315 D HA 0.268 4.906 4.640 -0.004 0.000 0.321 315 D C 0.528 176.904 176.300 0.126 0.000 1.267 315 D CA -0.514 53.585 54.000 0.165 0.000 0.933 315 D CB 0.505 41.535 40.800 0.384 0.000 1.431 315 D HN -0.197 nan 8.370 nan 0.000 0.504 316 E N -0.987 119.328 120.200 0.191 0.000 2.418 316 E HA -0.078 4.270 4.350 -0.004 0.000 0.197 316 E C 0.623 177.211 176.600 -0.020 0.000 1.026 316 E CA 0.938 57.370 56.400 0.054 0.000 0.862 316 E CB -0.313 29.372 29.700 -0.024 0.000 0.799 316 E HN 0.477 nan 8.360 nan 0.000 0.518 317 H N -0.887 118.184 119.070 0.002 0.000 2.539 317 H HA 0.262 4.816 4.556 -0.004 0.000 0.269 317 H C 1.358 176.638 175.328 -0.081 0.000 0.980 317 H CA 0.568 56.605 56.048 -0.019 0.000 1.152 317 H CB 0.593 30.363 29.762 0.012 0.000 1.407 317 H HN 0.252 nan 8.280 nan 0.000 0.564 318 G N 0.301 109.102 108.800 0.002 0.000 2.157 318 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.248 318 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.248 318 G C -0.112 174.619 174.900 -0.282 0.000 0.979 318 G CA -0.241 44.784 45.100 -0.125 0.000 0.650 318 G HN 0.331 nan 8.290 nan 0.000 0.529 319 N N 1.677 120.217 118.700 -0.267 0.000 2.458 319 N HA 0.361 5.099 4.740 -0.004 0.000 0.258 319 N C 0.997 176.210 175.510 -0.495 0.000 1.219 319 N CA 1.204 53.988 53.050 -0.444 0.000 0.902 319 N CB 1.038 39.412 38.487 -0.189 0.000 1.076 319 N HN 0.696 nan 8.380 nan 0.000 0.455 320 T N -0.853 113.498 114.554 -0.340 0.000 2.897 320 T HA 0.367 4.715 4.350 -0.004 0.000 0.278 320 T C -1.798 172.715 174.700 -0.311 0.000 0.981 320 T CA -1.754 60.194 62.100 -0.253 0.000 0.973 320 T CB 1.657 70.516 68.868 -0.014 0.000 1.092 320 T HN 0.087 nan 8.240 nan 0.000 0.543 321 P HA -0.038 nan 4.420 nan 0.000 0.218 321 P C 1.570 178.900 177.300 0.049 0.000 1.148 321 P CA 0.348 63.364 63.100 -0.139 0.000 0.822 321 P CB -0.031 31.662 31.700 -0.012 0.000 0.784 322 L N -1.370 119.880 121.223 0.044 0.000 2.056 322 L HA -0.161 4.177 4.340 -0.004 0.000 0.207 322 L C 2.095 178.991 176.870 0.045 0.000 1.078 322 L CA 2.042 56.901 54.840 0.031 0.000 0.749 322 L CB -1.334 40.709 42.059 -0.027 0.000 0.901 322 L HN 0.032 nan 8.230 nan 0.000 0.433 323 H N -2.510 116.567 119.070 0.013 0.000 2.353 323 H HA -0.203 4.351 4.556 -0.004 0.000 0.300 323 H C 1.735 177.179 175.328 0.194 0.000 1.090 323 H CA 2.364 58.449 56.048 0.062 0.000 1.327 323 H CB -0.324 29.450 29.762 0.020 0.000 1.383 323 H HN 0.332 nan 8.280 nan 0.000 0.508 324 W N 0.840 122.216 121.300 0.128 0.000 2.332 324 W HA -0.127 4.531 4.660 -0.004 0.000 0.321 324 W C 2.239 178.783 176.519 0.041 0.000 1.219 324 W CA 0.978 58.359 57.345 0.060 0.000 1.277 324 W CB -1.136 28.346 29.460 0.037 0.000 1.161 324 W HN 0.187 nan 8.180 nan 0.000 0.476 325 L N -0.612 120.789 121.223 0.296 0.000 2.131 325 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 325 L C 2.198 179.135 176.870 0.111 0.000 1.092 325 L CA 1.560 56.493 54.840 0.154 0.000 0.759 325 L CB -1.215 40.913 42.059 0.114 0.000 0.903 325 L HN -0.051 nan 8.230 nan 0.000 0.435 326 T N -0.958 113.671 114.554 0.124 0.000 2.857 326 T HA -0.128 4.220 4.350 -0.004 0.000 0.266 326 T C 2.073 176.922 174.700 0.248 0.000 1.048 326 T CA 1.489 63.676 62.100 0.146 0.000 1.139 326 T CB -0.099 68.802 68.868 0.056 0.000 0.874 326 T HN 0.516 nan 8.240 nan 0.000 0.455 327 S N 1.976 117.799 115.700 0.206 0.000 2.474 327 S HA -0.021 4.447 4.470 -0.004 0.000 0.235 327 S C 1.836 176.526 174.600 0.150 0.000 0.997 327 S CA 0.631 58.956 58.200 0.209 0.000 0.949 327 S CB -0.819 62.477 63.200 0.160 0.000 0.766 327 S HN 0.760 nan 8.310 nan 0.000 0.517 328 I N -2.908 117.707 120.570 0.076 0.000 3.928 328 I HA 0.677 4.844 4.170 -0.004 0.000 0.335 328 I C 0.973 177.017 176.117 -0.122 0.000 1.325 328 I CA -0.074 61.214 61.300 -0.020 0.000 1.107 328 I CB -0.187 37.795 38.000 -0.030 0.000 1.014 328 I HN 0.247 nan 8.210 nan 0.000 0.400 329 A N 2.313 125.027 122.820 -0.176 0.000 2.869 329 A HA -0.279 4.039 4.320 -0.004 0.000 0.280 329 A C 0.278 177.745 177.584 -0.195 0.000 1.458 329 A CA 0.953 52.731 52.037 -0.431 0.000 0.776 329 A CB -2.830 15.624 19.000 -0.910 0.000 1.028 329 A HN 0.739 nan 8.150 nan 0.000 0.547 330 N N 0.349 119.000 118.700 -0.081 0.000 2.868 330 N HA 0.401 5.139 4.740 -0.004 0.000 0.252 330 N C 1.041 176.509 175.510 -0.069 0.000 1.130 330 N CA 0.033 53.048 53.050 -0.059 0.000 1.026 330 N CB -0.051 38.422 38.487 -0.024 0.000 1.335 330 N HN 0.552 nan 8.380 nan 0.000 0.516 331 L N 1.800 122.979 121.223 -0.073 0.000 2.079 331 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 331 L C 2.021 178.762 176.870 -0.215 0.000 1.081 331 L CA 1.295 56.072 54.840 -0.106 0.000 0.752 331 L CB -0.060 41.990 42.059 -0.014 0.000 0.896 331 L HN 0.470 nan 8.230 nan 0.000 0.433 332 E N -0.228 119.881 120.200 -0.152 0.000 2.031 332 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 332 E C 2.148 178.574 176.600 -0.290 0.000 0.994 332 E CA 1.034 57.311 56.400 -0.206 0.000 0.800 332 E CB -0.159 29.500 29.700 -0.067 0.000 0.752 332 E HN 0.215 nan 8.360 nan 0.000 0.447 333 L N 0.526 121.674 121.223 -0.126 0.000 2.141 333 L HA -0.127 4.211 4.340 -0.004 0.000 0.209 333 L C 2.267 179.027 176.870 -0.184 0.000 1.094 333 L CA 1.077 55.870 54.840 -0.077 0.000 0.763 333 L CB -0.575 41.517 42.059 0.055 0.000 0.908 333 L HN 0.031 nan 8.230 nan 0.000 0.437 334 V N 0.321 120.100 119.914 -0.225 0.000 2.295 334 V HA -0.328 3.790 4.120 -0.004 0.000 0.246 334 V C 2.579 178.391 176.094 -0.470 0.000 1.049 334 V CA 2.061 64.197 62.300 -0.274 0.000 1.024 334 V CB -0.589 31.081 31.823 -0.256 0.000 0.648 334 V HN 0.596 nan 8.190 nan 0.000 0.447 335 K N -0.943 119.036 120.400 -0.703 0.000 2.148 335 K HA -0.201 4.117 4.320 -0.004 0.000 0.204 335 K C 2.034 178.276 176.600 -0.596 0.000 1.050 335 K CA 1.801 57.584 56.287 -0.841 0.000 0.942 335 K CB -0.418 31.515 32.500 -0.944 0.000 0.724 335 K HN 0.478 nan 8.250 nan 0.000 0.446 336 H N 0.253 119.022 119.070 -0.502 0.000 2.326 336 H HA -0.002 4.552 4.556 -0.003 0.000 0.301 336 H C 1.924 176.996 175.328 -0.427 0.000 1.081 336 H CA 1.494 57.169 56.048 -0.623 0.000 1.334 336 H CB -0.161 28.767 29.762 -1.389 0.000 1.385 336 H HN 0.104 nan 8.280 nan 0.000 0.504 337 L N 0.033 121.142 121.223 -0.191 0.000 2.042 337 L HA -0.139 4.199 4.340 -0.004 0.000 0.210 337 L C 2.722 179.513 176.870 -0.131 0.000 1.076 337 L CA 0.900 55.738 54.840 -0.003 0.000 0.749 337 L CB -0.810 41.268 42.059 0.032 0.000 0.893 337 L HN 0.038 nan 8.230 nan 0.000 0.432 338 V N -0.411 119.320 119.914 -0.306 0.000 2.427 338 V HA -0.282 3.836 4.120 -0.004 0.000 0.248 338 V C 2.557 178.332 176.094 -0.532 0.000 1.051 338 V CA 1.722 63.785 62.300 -0.395 0.000 1.048 338 V CB -0.598 30.855 31.823 -0.618 0.000 0.666 338 V HN 0.512 nan 8.190 nan 0.000 0.456 339 K N -0.425 119.581 120.400 -0.656 0.000 2.097 339 K HA -0.175 4.143 4.320 -0.004 0.000 0.205 339 K C 1.411 177.792 176.600 -0.365 0.000 1.050 339 K CA 1.357 57.404 56.287 -0.399 0.000 0.938 339 K CB -0.099 32.239 32.500 -0.269 0.000 0.718 339 K HN 0.531 nan 8.250 nan 0.000 0.442 340 H N -1.088 117.931 119.070 -0.084 0.000 2.550 340 H HA 0.188 4.742 4.556 -0.003 0.000 0.304 340 H C 0.763 175.980 175.328 -0.184 0.000 1.086 340 H CA 0.654 56.666 56.048 -0.059 0.000 1.089 340 H CB 0.934 30.742 29.762 0.076 0.000 1.528 340 H HN 0.608 nan 8.280 nan 0.000 0.539 341 G N 0.309 108.887 108.800 -0.370 0.000 2.278 341 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.210 341 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.210 341 G C 0.424 175.115 174.900 -0.348 0.000 1.000 341 G CA -0.061 44.758 45.100 -0.468 0.000 0.635 341 G HN 0.306 nan 8.290 nan 0.000 0.495 342 S N 1.805 117.400 115.700 -0.176 0.000 2.629 342 S HA 0.216 4.683 4.470 -0.004 0.000 0.302 342 S C 0.433 175.114 174.600 0.135 0.000 1.244 342 S CA -0.009 58.188 58.200 -0.006 0.000 1.098 342 S CB 0.536 63.730 63.200 -0.009 0.000 0.858 342 S HN 0.520 nan 8.310 nan 0.000 0.502 343 N N 2.872 121.708 118.700 0.227 0.000 2.401 343 N HA 0.098 4.836 4.740 -0.004 0.000 0.255 343 N C 0.862 176.446 175.510 0.123 0.000 1.110 343 N CA -0.233 52.952 53.050 0.225 0.000 0.949 343 N CB 0.450 39.036 38.487 0.165 0.000 1.110 343 N HN 0.490 nan 8.380 nan 0.000 0.490 344 R N 2.794 123.304 120.500 0.017 0.000 2.285 344 R HA 0.048 4.386 4.340 -0.004 0.000 0.213 344 R C 1.224 177.466 176.300 -0.096 0.000 1.068 344 R CA 0.781 56.840 56.100 -0.070 0.000 1.004 344 R CB 0.177 30.390 30.300 -0.145 0.000 0.873 344 R HN 0.566 nan 8.270 nan 0.000 0.467 345 L N -0.268 120.875 121.223 -0.134 0.000 2.591 345 L HA 0.077 4.415 4.340 -0.004 0.000 0.228 345 L C -0.060 176.721 176.870 -0.147 0.000 1.133 345 L CA -0.210 54.529 54.840 -0.168 0.000 0.880 345 L CB -0.077 41.863 42.059 -0.199 0.000 1.033 345 L HN 0.057 nan 8.230 nan 0.000 0.450 346 Y N 0.959 121.277 120.300 0.029 0.000 2.442 346 Y HA 0.356 4.904 4.550 -0.003 0.000 0.330 346 Y C 1.121 177.103 175.900 0.135 0.000 1.129 346 Y CA -0.411 57.734 58.100 0.075 0.000 1.365 346 Y CB 0.686 39.206 38.460 0.100 0.000 1.233 346 Y HN -0.095 nan 8.280 nan 0.000 0.529 347 G N 2.177 111.148 108.800 0.285 0.000 2.462 347 G HA2 0.415 4.372 3.960 -0.004 0.000 0.319 347 G HA3 0.415 4.372 3.960 -0.004 0.000 0.319 347 G C -0.659 174.310 174.900 0.114 0.000 1.171 347 G CA -0.826 44.399 45.100 0.208 0.000 0.920 347 G HN 0.617 nan 8.290 nan 0.000 0.499 348 D N -1.245 119.160 120.400 0.008 0.000 2.430 348 D HA 0.018 4.656 4.640 -0.004 0.000 0.285 348 D C 1.241 177.514 176.300 -0.045 0.000 1.210 348 D CA -0.547 53.357 54.000 -0.161 0.000 1.080 348 D CB 0.094 40.751 40.800 -0.237 0.000 1.134 348 D HN 0.382 nan 8.370 nan 0.000 0.562 349 N N -1.315 117.363 118.700 -0.038 0.000 2.205 349 N HA -0.111 4.627 4.740 -0.004 0.000 0.186 349 N C 1.304 176.818 175.510 0.008 0.000 1.015 349 N CA 0.857 53.899 53.050 -0.013 0.000 0.862 349 N CB -0.098 38.381 38.487 -0.014 0.000 0.986 349 N HN 0.273 nan 8.380 nan 0.000 0.429 350 M N -0.370 119.244 119.600 0.023 0.000 2.494 350 M HA 0.172 4.649 4.480 -0.004 0.000 0.232 350 M C 1.084 177.412 176.300 0.046 0.000 1.137 350 M CA 0.209 55.532 55.300 0.038 0.000 1.012 350 M CB -0.163 32.471 32.600 0.056 0.000 1.567 350 M HN 0.216 nan 8.290 nan 0.000 0.486 351 G N 1.504 110.330 108.800 0.044 0.000 2.153 351 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.252 351 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.252 351 G C -0.150 174.790 174.900 0.066 0.000 0.994 351 G CA 0.081 45.214 45.100 0.055 0.000 0.698 351 G HN 0.515 nan 8.290 nan 0.000 0.521 352 E N 1.151 121.392 120.200 0.069 0.000 2.229 352 E HA 0.474 4.822 4.350 -0.004 0.000 0.283 352 E C 1.027 177.708 176.600 0.135 0.000 1.030 352 E CA 0.189 56.614 56.400 0.043 0.000 0.836 352 E CB 0.935 30.627 29.700 -0.013 0.000 1.068 352 E HN 0.501 nan 8.360 nan 0.000 0.401 353 S N 1.504 117.234 115.700 0.051 0.000 2.617 353 S HA -0.019 4.449 4.470 -0.004 0.000 0.259 353 S C 1.460 175.984 174.600 -0.127 0.000 1.301 353 S CA -0.439 57.765 58.200 0.007 0.000 0.984 353 S CB 0.664 63.824 63.200 -0.066 0.000 0.954 353 S HN 0.839 nan 8.310 nan 0.000 0.572 354 C N -0.188 118.856 119.300 -0.426 0.000 2.448 354 C HA 0.120 4.578 4.460 -0.004 0.000 0.280 354 C C 2.288 177.152 174.990 -0.209 0.000 1.398 354 C CA 0.141 58.875 59.018 -0.473 0.000 1.774 354 C CB -1.931 25.471 27.740 -0.563 0.000 1.888 354 C HN 0.796 nan 8.230 nan 0.000 0.519 355 L N 1.617 122.727 121.223 -0.188 0.000 2.156 355 L HA 0.035 4.373 4.340 -0.004 0.000 0.208 355 L C 2.621 179.421 176.870 -0.116 0.000 1.095 355 L CA 1.563 56.304 54.840 -0.166 0.000 0.770 355 L CB -0.669 41.287 42.059 -0.172 0.000 0.914 355 L HN 0.245 nan 8.230 nan 0.000 0.439 356 V N -0.426 119.414 119.914 -0.124 0.000 2.427 356 V HA -0.254 3.864 4.120 -0.004 0.000 0.248 356 V C 2.638 178.672 176.094 -0.100 0.000 1.051 356 V CA 1.755 63.950 62.300 -0.175 0.000 1.048 356 V CB -0.610 30.996 31.823 -0.362 0.000 0.666 356 V HN 0.404 nan 8.190 nan 0.000 0.456 357 K N 1.047 121.422 120.400 -0.042 0.000 2.057 357 K HA -0.102 4.216 4.320 -0.004 0.000 0.207 357 K C 2.071 178.694 176.600 0.038 0.000 1.049 357 K CA 1.749 58.059 56.287 0.037 0.000 0.931 357 K CB -0.779 31.786 32.500 0.109 0.000 0.714 357 K HN 0.400 nan 8.250 nan 0.000 0.440 358 A N 0.003 122.804 122.820 -0.032 0.000 1.858 358 A HA -0.129 4.189 4.320 -0.004 0.000 0.216 358 A C 2.347 179.841 177.584 -0.149 0.000 1.190 358 A CA 1.967 53.909 52.037 -0.158 0.000 0.617 358 A CB -0.973 17.799 19.000 -0.379 0.000 0.827 358 A HN 0.102 nan 8.150 nan 0.000 0.443 359 V N 0.306 120.179 119.914 -0.069 0.000 2.324 359 V HA -0.323 3.795 4.120 -0.004 0.000 0.250 359 V C 2.474 178.649 176.094 0.135 0.000 1.060 359 V CA 2.519 64.846 62.300 0.045 0.000 1.042 359 V CB -0.692 31.181 31.823 0.084 0.000 0.650 359 V HN 0.561 nan 8.190 nan 0.000 0.450 360 K N -0.151 120.302 120.400 0.087 0.000 2.211 360 K HA -0.019 4.299 4.320 -0.004 0.000 0.203 360 K C 1.292 177.960 176.600 0.114 0.000 1.050 360 K CA 0.972 57.317 56.287 0.097 0.000 0.945 360 K CB -0.141 32.405 32.500 0.076 0.000 0.732 360 K HN 0.334 nan 8.250 nan 0.000 0.451 361 S N 2.046 117.836 115.700 0.150 0.000 4.069 361 S HA 0.021 4.489 4.470 -0.004 0.000 0.192 361 S C 1.280 176.026 174.600 0.243 0.000 1.441 361 S CA -0.266 58.046 58.200 0.187 0.000 0.994 361 S CB -0.046 63.298 63.200 0.239 0.000 1.456 361 S HN 0.168 nan 8.310 nan 0.000 0.458 362 V N -0.279 119.737 119.914 0.170 0.000 3.140 362 V HA -0.197 3.921 4.120 -0.004 0.000 0.269 362 V C 1.185 177.360 176.094 0.134 0.000 1.149 362 V CA 1.468 63.858 62.300 0.149 0.000 1.162 362 V CB -1.044 30.800 31.823 0.036 0.000 0.756 362 V HN 0.489 nan 8.190 nan 0.000 0.523 363 N N 0.925 119.696 118.700 0.118 0.000 2.415 363 N HA 0.021 4.759 4.740 -0.004 0.000 0.176 363 N C 1.420 176.975 175.510 0.075 0.000 1.042 363 N CA 0.886 53.982 53.050 0.078 0.000 0.902 363 N CB -0.322 38.194 38.487 0.049 0.000 0.986 363 N HN 0.509 nan 8.380 nan 0.000 0.447 364 N N -0.647 118.116 118.700 0.106 0.000 2.322 364 N HA 0.038 4.776 4.740 -0.004 0.000 0.181 364 N C -0.611 174.845 175.510 -0.090 0.000 1.088 364 N CA 0.210 53.260 53.050 -0.000 0.000 0.885 364 N CB 0.401 38.861 38.487 -0.045 0.000 1.013 364 N HN 0.223 nan 8.380 nan 0.000 0.472 365 Y N 0.900 121.282 120.300 0.137 0.000 2.419 365 Y HA 0.299 4.847 4.550 -0.003 0.000 0.328 365 Y C 0.226 176.249 175.900 0.205 0.000 1.162 365 Y CA -0.616 57.598 58.100 0.190 0.000 1.174 365 Y CB 1.184 39.812 38.460 0.279 0.000 1.228 365 Y HN -0.194 nan 8.280 nan 0.000 0.473 366 D N -1.050 119.576 120.400 0.378 0.000 2.392 366 D HA 0.228 4.866 4.640 -0.004 0.000 0.246 366 D C 0.713 177.254 176.300 0.401 0.000 1.013 366 D CA -0.298 53.880 54.000 0.297 0.000 0.993 366 D CB 1.945 42.855 40.800 0.182 0.000 1.219 366 D HN 0.432 nan 8.370 nan 0.000 0.538 367 S N -0.482 115.399 115.700 0.302 0.000 2.357 367 S HA -0.048 4.420 4.470 -0.004 0.000 0.221 367 S C 1.930 176.687 174.600 0.262 0.000 1.031 367 S CA 1.700 60.077 58.200 0.295 0.000 0.982 367 S CB -0.493 62.739 63.200 0.053 0.000 0.853 367 S HN 0.546 nan 8.310 nan 0.000 0.458 368 G N 0.220 109.126 108.800 0.175 0.000 2.418 368 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.217 368 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.217 368 G C 1.509 176.516 174.900 0.177 0.000 1.158 368 G CA 1.460 46.647 45.100 0.145 0.000 0.771 368 G HN 0.545 nan 8.290 nan 0.000 0.545 369 T N 0.532 115.216 114.554 0.217 0.000 2.821 369 T HA -0.080 4.268 4.350 -0.004 0.000 0.267 369 T C 1.893 176.798 174.700 0.341 0.000 1.046 369 T CA 0.996 63.239 62.100 0.238 0.000 1.139 369 T CB -0.236 68.747 68.868 0.191 0.000 0.871 369 T HN 0.246 nan 8.240 nan 0.000 0.454 370 F N 1.931 122.025 119.950 0.240 0.000 2.113 370 F HA -0.032 4.493 4.527 -0.004 0.000 0.297 370 F C 2.418 178.183 175.800 -0.059 0.000 1.103 370 F CA 1.615 59.616 58.000 0.001 0.000 1.248 370 F CB -0.284 38.580 39.000 -0.227 0.000 0.999 370 F HN 0.158 nan 8.300 nan 0.000 0.475 371 E N 0.202 120.436 120.200 0.057 0.000 2.085 371 E HA -0.228 4.120 4.350 -0.004 0.000 0.194 371 E C 2.214 178.775 176.600 -0.064 0.000 0.994 371 E CA 1.206 57.593 56.400 -0.022 0.000 0.801 371 E CB -0.365 29.429 29.700 0.157 0.000 0.743 371 E HN 0.448 nan 8.360 nan 0.000 0.453 372 A N 0.855 123.688 122.820 0.021 0.000 1.972 372 A HA -0.143 4.175 4.320 -0.004 0.000 0.219 372 A C 2.133 179.726 177.584 0.015 0.000 1.169 372 A CA 1.191 53.258 52.037 0.050 0.000 0.635 372 A CB -0.622 18.442 19.000 0.107 0.000 0.810 372 A HN 0.405 nan 8.150 nan 0.000 0.446 373 L N -0.179 121.012 121.223 -0.053 0.000 2.127 373 L HA -0.116 4.222 4.340 -0.004 0.000 0.211 373 L C 2.170 178.900 176.870 -0.233 0.000 1.089 373 L CA 1.527 56.325 54.840 -0.069 0.000 0.757 373 L CB -0.406 41.538 42.059 -0.191 0.000 0.899 373 L HN 0.414 nan 8.230 nan 0.000 0.434 374 L N -0.812 120.107 121.223 -0.506 0.000 2.131 374 L HA -0.224 4.113 4.340 -0.004 0.000 0.210 374 L C 2.068 178.694 176.870 -0.406 0.000 1.092 374 L CA 1.045 55.436 54.840 -0.747 0.000 0.759 374 L CB -0.828 40.386 42.059 -1.409 0.000 0.903 374 L HN 0.279 nan 8.230 nan 0.000 0.435 375 D N -0.623 119.705 120.400 -0.121 0.000 2.182 375 D HA -0.199 4.439 4.640 -0.004 0.000 0.201 375 D C 1.899 178.170 176.300 -0.048 0.000 0.986 375 D CA 1.614 55.630 54.000 0.028 0.000 0.847 375 D CB -0.073 40.576 40.800 -0.250 0.000 0.942 375 D HN 0.424 nan 8.370 nan 0.000 0.467 376 Y N -0.615 119.717 120.300 0.054 0.000 2.479 376 Y HA 0.253 4.801 4.550 -0.004 0.000 0.283 376 Y C 1.861 177.613 175.900 -0.248 0.000 1.109 376 Y CA 0.164 58.244 58.100 -0.033 0.000 1.239 376 Y CB 0.292 38.714 38.460 -0.063 0.000 1.108 376 Y HN -0.150 nan 8.280 nan 0.000 0.548 377 L N 0.497 121.633 121.223 -0.145 0.000 2.818 377 L HA 0.090 4.428 4.340 -0.004 0.000 0.243 377 L C 1.206 177.864 176.870 -0.354 0.000 1.185 377 L CA -0.191 54.482 54.840 -0.279 0.000 0.988 377 L CB -0.504 41.409 42.059 -0.243 0.000 1.292 377 L HN 0.350 nan 8.230 nan 0.000 0.519 378 Y N -0.929 119.200 120.300 -0.285 0.000 2.384 378 Y HA -0.029 4.519 4.550 -0.004 0.000 0.289 378 Y C -0.854 174.929 175.900 -0.194 0.000 1.152 378 Y CA 0.015 57.905 58.100 -0.350 0.000 1.258 378 Y CB -2.062 36.206 38.460 -0.320 0.000 0.979 378 Y HN 0.178 nan 8.280 nan 0.000 0.549 379 P HA -0.084 nan 4.420 nan 0.000 0.220 379 P C 1.114 178.329 177.300 -0.143 0.000 1.148 379 P CA 1.852 64.817 63.100 -0.224 0.000 0.803 379 P CB -0.136 31.364 31.700 -0.333 0.000 0.782 380 C N -1.485 117.713 119.300 -0.169 0.000 2.437 380 C HA 0.012 4.469 4.460 -0.004 0.000 0.283 380 C C 2.495 177.445 174.990 -0.067 0.000 1.424 380 C CA 0.255 59.201 59.018 -0.121 0.000 1.782 380 C CB -1.926 25.727 27.740 -0.145 0.000 1.833 380 C HN 0.215 nan 8.230 nan 0.000 0.532 381 L N 1.464 122.646 121.223 -0.067 0.000 2.261 381 L HA -0.118 4.220 4.340 -0.004 0.000 0.216 381 L C 2.237 179.145 176.870 0.064 0.000 1.114 381 L CA 1.469 56.303 54.840 -0.010 0.000 0.777 381 L CB -0.505 41.536 42.059 -0.030 0.000 0.910 381 L HN 0.539 nan 8.230 nan 0.000 0.440 382 I N -3.280 117.307 120.570 0.029 0.000 3.883 382 I HA 0.148 4.316 4.170 -0.004 0.000 0.326 382 I C 0.488 176.652 176.117 0.080 0.000 1.283 382 I CA -0.201 61.164 61.300 0.110 0.000 1.161 382 I CB 0.125 38.144 38.000 0.032 0.000 1.012 382 I HN -0.071 nan 8.210 nan 0.000 0.421 383 L N 2.037 123.278 121.223 0.031 0.000 2.375 383 L HA 0.456 4.794 4.340 -0.004 0.000 0.271 383 L C 0.057 176.958 176.870 0.053 0.000 1.107 383 L CA -0.066 54.778 54.840 0.007 0.000 0.806 383 L CB 1.207 43.250 42.059 -0.027 0.000 1.146 383 L HN 0.276 nan 8.230 nan 0.000 0.447 384 E N 1.357 121.580 120.200 0.037 0.000 2.238 384 E HA 0.233 4.580 4.350 -0.004 0.000 0.267 384 E C -1.423 175.205 176.600 0.047 0.000 0.887 384 E CA -0.770 55.665 56.400 0.058 0.000 0.769 384 E CB 1.888 31.612 29.700 0.040 0.000 1.187 384 E HN 0.658 nan 8.360 nan 0.000 0.416 385 D N 1.628 122.072 120.400 0.074 0.000 2.539 385 D HA 0.123 4.761 4.640 -0.004 0.000 0.276 385 D C 0.493 176.817 176.300 0.040 0.000 1.206 385 D CA -0.442 53.600 54.000 0.070 0.000 1.081 385 D CB 0.339 41.215 40.800 0.127 0.000 1.142 385 D HN 0.274 nan 8.370 nan 0.000 0.595 386 S N -1.336 114.388 115.700 0.039 0.000 2.465 386 S HA -0.070 4.398 4.470 -0.004 0.000 0.241 386 S C 1.417 176.019 174.600 0.004 0.000 1.000 386 S CA 0.905 59.118 58.200 0.021 0.000 0.964 386 S CB -0.383 62.832 63.200 0.024 0.000 0.763 386 S HN 0.436 nan 8.310 nan 0.000 0.512 387 M N 0.821 120.418 119.600 -0.005 0.000 2.576 387 M HA 0.238 4.716 4.480 -0.004 0.000 0.322 387 M C -0.327 175.919 176.300 -0.090 0.000 1.184 387 M CA -0.089 55.184 55.300 -0.045 0.000 0.967 387 M CB -0.100 32.466 32.600 -0.056 0.000 1.372 387 M HN 0.088 nan 8.290 nan 0.000 0.509 388 N N 1.195 119.861 118.700 -0.057 0.000 2.693 388 N HA -0.182 4.556 4.740 -0.004 0.000 0.249 388 N C -0.555 174.865 175.510 -0.150 0.000 1.119 388 N CA 0.787 53.798 53.050 -0.065 0.000 0.717 388 N CB -0.938 37.515 38.487 -0.057 0.000 1.071 388 N HN 0.427 nan 8.380 nan 0.000 0.555 389 R N 0.272 120.671 120.500 -0.168 0.000 2.410 389 R HA 0.419 4.757 4.340 -0.004 0.000 0.288 389 R C 0.964 177.316 176.300 0.086 0.000 1.051 389 R CA 0.046 55.959 56.100 -0.312 0.000 1.021 389 R CB 0.841 30.928 30.300 -0.354 0.000 1.032 389 R HN 0.288 nan 8.270 nan 0.000 0.481 390 T N -1.017 113.759 114.554 0.371 0.000 2.880 390 T HA 0.187 4.535 4.350 -0.004 0.000 0.279 390 T C 1.142 176.046 174.700 0.341 0.000 0.990 390 T CA -0.781 61.511 62.100 0.320 0.000 0.938 390 T CB 0.630 69.663 68.868 0.275 0.000 1.206 390 T HN 0.440 nan 8.240 nan 0.000 0.573 391 I N 0.084 120.799 120.570 0.240 0.000 2.614 391 I HA 0.080 4.248 4.170 -0.004 0.000 0.258 391 I C 1.958 178.183 176.117 0.179 0.000 1.189 391 I CA 0.916 62.347 61.300 0.217 0.000 1.462 391 I CB -0.738 37.333 38.000 0.118 0.000 1.092 391 I HN 0.637 nan 8.210 nan 0.000 0.442 392 L N -0.924 120.363 121.223 0.107 0.000 2.109 392 L HA -0.177 4.160 4.340 -0.004 0.000 0.207 392 L C 2.414 179.268 176.870 -0.026 0.000 1.086 392 L CA 1.126 55.971 54.840 0.007 0.000 0.760 392 L CB -0.917 41.090 42.059 -0.087 0.000 0.910 392 L HN 0.276 nan 8.230 nan 0.000 0.437 393 H N -1.199 117.864 119.070 -0.013 0.000 2.319 393 H HA -0.196 4.358 4.556 -0.004 0.000 0.299 393 H C 2.275 177.517 175.328 -0.144 0.000 1.092 393 H CA 2.093 58.076 56.048 -0.108 0.000 1.302 393 H CB -0.143 29.503 29.762 -0.194 0.000 1.373 393 H HN 0.353 nan 8.280 nan 0.000 0.497 394 H N -0.543 118.617 119.070 0.149 0.000 2.353 394 H HA -0.065 4.489 4.556 -0.003 0.000 0.300 394 H C 2.235 177.600 175.328 0.062 0.000 1.090 394 H CA 1.438 57.540 56.048 0.090 0.000 1.327 394 H CB -0.046 29.766 29.762 0.082 0.000 1.383 394 H HN 0.266 nan 8.280 nan 0.000 0.508 395 I N -0.294 120.376 120.570 0.166 0.000 2.226 395 I HA -0.240 3.928 4.170 -0.004 0.000 0.245 395 I C 1.669 177.805 176.117 0.031 0.000 1.100 395 I CA 0.934 62.297 61.300 0.105 0.000 1.374 395 I CB -0.109 37.952 38.000 0.102 0.000 1.057 395 I HN 0.199 nan 8.210 nan 0.000 0.413 396 I N 0.601 121.177 120.570 0.011 0.000 2.226 396 I HA -0.262 3.906 4.170 -0.004 0.000 0.245 396 I C 2.338 178.439 176.117 -0.027 0.000 1.100 396 I CA 1.627 62.913 61.300 -0.023 0.000 1.374 396 I CB -0.402 37.571 38.000 -0.045 0.000 1.057 396 I HN 0.099 nan 8.210 nan 0.000 0.413 397 I N -0.460 120.104 120.570 -0.011 0.000 2.142 397 I HA -0.329 3.839 4.170 -0.004 0.000 0.240 397 I C 2.367 178.479 176.117 -0.007 0.000 1.078 397 I CA 1.654 62.946 61.300 -0.014 0.000 1.343 397 I CB -0.665 37.326 38.000 -0.015 0.000 1.046 397 I HN 0.202 nan 8.210 nan 0.000 0.405 398 T N 0.226 114.790 114.554 0.018 0.000 2.708 398 T HA -0.170 4.178 4.350 -0.004 0.000 0.266 398 T C 2.086 176.751 174.700 -0.057 0.000 1.037 398 T CA 1.896 63.998 62.100 0.002 0.000 1.146 398 T CB -0.344 68.544 68.868 0.034 0.000 0.865 398 T HN 0.538 nan 8.240 nan 0.000 0.435 399 S N 1.312 116.959 115.700 -0.087 0.000 2.383 399 S HA 0.006 4.474 4.470 -0.004 0.000 0.227 399 S C 2.417 176.954 174.600 -0.105 0.000 1.026 399 S CA 1.182 59.299 58.200 -0.137 0.000 0.981 399 S CB -1.067 62.037 63.200 -0.159 0.000 0.818 399 S HN 0.512 nan 8.310 nan 0.000 0.472 400 G N 1.196 109.950 108.800 -0.077 0.000 2.443 400 G HA2 0.013 3.971 3.960 -0.004 0.000 0.219 400 G HA3 0.013 3.971 3.960 -0.004 0.000 0.219 400 G C 1.390 176.253 174.900 -0.063 0.000 1.131 400 G CA 0.750 45.808 45.100 -0.071 0.000 0.775 400 G HN 0.571 nan 8.290 nan 0.000 0.547 401 M N 0.678 120.245 119.600 -0.054 0.000 2.371 401 M HA 0.173 4.651 4.480 -0.004 0.000 0.246 401 M C 0.241 176.514 176.300 -0.044 0.000 1.103 401 M CA 0.247 55.522 55.300 -0.042 0.000 1.010 401 M CB 0.751 33.335 32.600 -0.027 0.000 1.457 401 M HN -0.057 nan 8.290 nan 0.000 0.486 402 T N -0.284 114.233 114.554 -0.062 0.000 2.937 402 T HA 0.629 4.977 4.350 -0.004 0.000 0.283 402 T C 0.528 175.181 174.700 -0.080 0.000 1.012 402 T CA -0.648 61.412 62.100 -0.067 0.000 0.997 402 T CB 1.830 70.648 68.868 -0.083 0.000 1.136 402 T HN 0.315 nan 8.240 nan 0.000 0.551 403 G N -0.826 107.929 108.800 -0.076 0.000 2.543 403 G HA2 0.292 4.250 3.960 -0.004 0.000 0.267 403 G HA3 0.292 4.250 3.960 -0.004 0.000 0.267 403 G C 1.085 175.921 174.900 -0.107 0.000 1.406 403 G CA -0.458 44.595 45.100 -0.078 0.000 1.048 403 G HN 0.833 nan 8.290 nan 0.000 0.548 404 C N 0.012 119.258 119.300 -0.090 0.000 2.448 404 C HA 0.060 4.518 4.460 -0.004 0.000 0.280 404 C C 3.067 177.999 174.990 -0.098 0.000 1.398 404 C CA 1.197 60.152 59.018 -0.104 0.000 1.774 404 C CB -0.918 26.781 27.740 -0.069 0.000 1.888 404 C HN 0.724 nan 8.230 nan 0.000 0.519 405 S N 0.365 116.024 115.700 -0.068 0.000 2.593 405 S HA 0.372 4.840 4.470 -0.004 0.000 0.217 405 S C 0.543 175.114 174.600 -0.048 0.000 0.966 405 S CA 0.383 58.558 58.200 -0.041 0.000 0.914 405 S CB -0.134 63.054 63.200 -0.019 0.000 0.776 405 S HN 0.487 nan 8.310 nan 0.000 0.523 406 A N 0.859 123.620 122.820 -0.099 0.000 2.301 406 A HA 0.854 5.172 4.320 -0.004 0.000 0.312 406 A C 1.290 178.754 177.584 -0.199 0.000 1.182 406 A CA -0.216 51.751 52.037 -0.116 0.000 0.826 406 A CB 0.552 19.472 19.000 -0.133 0.000 1.134 406 A HN 0.565 nan 8.150 nan 0.000 0.501 407 A N 2.249 124.990 122.820 -0.133 0.000 2.070 407 A HA 0.173 4.491 4.320 -0.004 0.000 0.220 407 A C 2.171 179.342 177.584 -0.688 0.000 1.159 407 A CA 1.923 53.883 52.037 -0.128 0.000 0.656 407 A CB -0.699 18.390 19.000 0.147 0.000 0.800 407 A HN 1.709 nan 8.150 nan 0.000 0.453 408 A N 1.277 123.534 122.820 -0.939 0.000 2.032 408 A HA -0.211 4.107 4.320 -0.004 0.000 0.221 408 A C 2.010 179.110 177.584 -0.806 0.000 1.165 408 A CA 1.810 53.033 52.037 -1.356 0.000 0.645 408 A CB -0.581 18.036 19.000 -0.639 0.000 0.807 408 A HN 0.766 nan 8.150 nan 0.000 0.453 409 K N -1.621 118.417 120.400 -0.604 0.000 2.360 409 K HA -0.147 4.171 4.320 -0.004 0.000 0.201 409 K C 1.067 177.409 176.600 -0.430 0.000 1.046 409 K CA 1.684 57.667 56.287 -0.506 0.000 0.945 409 K CB -0.427 31.707 32.500 -0.611 0.000 0.750 409 K HN 0.645 nan 8.250 nan 0.000 0.464 410 Y N -0.778 119.386 120.300 -0.228 0.000 2.442 410 Y HA 0.171 4.719 4.550 -0.004 0.000 0.250 410 Y C 1.602 177.544 175.900 0.070 0.000 1.113 410 Y CA -0.682 57.392 58.100 -0.045 0.000 1.273 410 Y CB 0.147 38.620 38.460 0.022 0.000 1.138 410 Y HN -0.045 nan 8.280 nan 0.000 0.522 411 Y N -0.464 119.801 120.300 -0.058 0.000 2.193 411 Y HA -0.335 4.213 4.550 -0.004 0.000 0.285 411 Y C 2.379 178.286 175.900 0.012 0.000 1.166 411 Y CA 0.514 58.482 58.100 -0.220 0.000 1.181 411 Y CB -0.146 37.951 38.460 -0.606 0.000 0.976 411 Y HN 0.206 nan 8.280 nan 0.000 0.520 412 L N 0.769 122.098 121.223 0.176 0.000 1.994 412 L HA -0.238 4.100 4.340 -0.004 0.000 0.208 412 L C 1.653 178.614 176.870 0.152 0.000 1.071 412 L CA 1.993 56.909 54.840 0.127 0.000 0.745 412 L CB -0.844 41.276 42.059 0.102 0.000 0.892 412 L HN 0.053 nan 8.230 nan 0.000 0.431 413 D N -0.469 120.069 120.400 0.230 0.000 2.144 413 D HA -0.159 4.479 4.640 -0.004 0.000 0.199 413 D C 2.364 178.809 176.300 0.242 0.000 0.984 413 D CA 1.590 55.753 54.000 0.272 0.000 0.834 413 D CB -0.125 40.840 40.800 0.275 0.000 0.955 413 D HN 0.439 nan 8.370 nan 0.000 0.465 414 I N 0.337 121.069 120.570 0.270 0.000 2.226 414 I HA -0.232 3.936 4.170 -0.004 0.000 0.245 414 I C 2.276 178.568 176.117 0.292 0.000 1.100 414 I CA 0.472 61.948 61.300 0.292 0.000 1.374 414 I CB -0.071 38.163 38.000 0.391 0.000 1.057 414 I HN 0.023 nan 8.210 nan 0.000 0.413 415 L N 0.384 121.774 121.223 0.278 0.000 2.017 415 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 415 L C 2.365 179.356 176.870 0.203 0.000 1.073 415 L CA 1.984 56.951 54.840 0.212 0.000 0.745 415 L CB -0.513 41.642 42.059 0.161 0.000 0.894 415 L HN 0.127 nan 8.230 nan 0.000 0.432 416 M N -0.569 119.098 119.600 0.112 0.000 2.175 416 M HA -0.010 4.467 4.480 -0.004 0.000 0.264 416 M C 2.301 178.692 176.300 0.152 0.000 1.063 416 M CA 1.416 56.755 55.300 0.065 0.000 1.119 416 M CB -2.157 30.371 32.600 -0.121 0.000 1.377 416 M HN 0.426 nan 8.290 nan 0.000 0.415 417 G N -1.221 107.691 108.800 0.186 0.000 2.422 417 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.218 417 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.218 417 G C 1.430 176.422 174.900 0.154 0.000 1.146 417 G CA 0.490 45.686 45.100 0.160 0.000 0.769 417 G HN 0.583 nan 8.290 nan 0.000 0.547 418 W N 1.170 122.483 121.300 0.021 0.000 2.363 418 W HA -0.010 4.648 4.660 -0.004 0.000 0.296 418 W C 2.294 178.789 176.519 -0.041 0.000 1.212 418 W CA 1.184 58.519 57.345 -0.017 0.000 1.260 418 W CB -0.080 29.363 29.460 -0.028 0.000 1.131 418 W HN 0.163 nan 8.180 nan 0.000 0.530 419 I N -0.136 120.588 120.570 0.255 0.000 2.179 419 I HA -0.343 3.824 4.170 -0.004 0.000 0.242 419 I C 2.128 178.165 176.117 -0.134 0.000 1.088 419 I CA 1.507 62.844 61.300 0.063 0.000 1.357 419 I CB -1.016 37.083 38.000 0.165 0.000 1.051 419 I HN -0.156 nan 8.210 nan 0.000 0.409 420 V N 0.767 120.647 119.914 -0.058 0.000 2.307 420 V HA -0.268 3.850 4.120 -0.004 0.000 0.245 420 V C 2.403 178.405 176.094 -0.154 0.000 1.045 420 V CA 1.767 64.024 62.300 -0.073 0.000 1.024 420 V CB -0.703 31.114 31.823 -0.009 0.000 0.651 420 V HN 0.370 nan 8.190 nan 0.000 0.449 421 K N 0.846 121.129 120.400 -0.194 0.000 2.097 421 K HA -0.211 4.107 4.320 -0.004 0.000 0.206 421 K C 2.054 178.431 176.600 -0.371 0.000 1.049 421 K CA 1.679 57.820 56.287 -0.243 0.000 0.933 421 K CB -0.196 32.176 32.500 -0.213 0.000 0.717 421 K HN 0.577 nan 8.250 nan 0.000 0.442 422 K N 1.059 121.088 120.400 -0.617 0.000 2.504 422 K HA -0.149 4.169 4.320 -0.004 0.000 0.195 422 K C 1.750 178.095 176.600 -0.424 0.000 1.036 422 K CA 1.095 56.978 56.287 -0.673 0.000 0.984 422 K CB -0.155 31.631 32.500 -1.191 0.000 0.788 422 K HN 0.119 nan 8.250 nan 0.000 0.488 423 Q N 1.135 120.744 119.800 -0.318 0.000 2.224 423 Q HA -0.085 4.253 4.340 -0.004 0.000 0.203 423 Q C 0.855 176.751 176.000 -0.173 0.000 0.970 423 Q CA 1.242 56.919 55.803 -0.211 0.000 0.865 423 Q CB -0.025 28.622 28.738 -0.151 0.000 0.922 423 Q HN 0.628 nan 8.270 nan 0.000 0.445 424 N N -0.172 118.422 118.700 -0.177 0.000 2.321 424 N HA 0.111 4.849 4.740 -0.004 0.000 0.242 424 N C -1.033 174.388 175.510 -0.147 0.000 1.141 424 N CA -0.204 52.764 53.050 -0.137 0.000 0.864 424 N CB 0.441 38.862 38.487 -0.111 0.000 1.100 424 N HN 0.040 nan 8.380 nan 0.000 0.510 425 R N 1.092 121.482 120.500 -0.184 0.000 2.670 425 R HA 0.465 4.803 4.340 -0.004 0.000 0.289 425 R C -2.564 173.643 176.300 -0.155 0.000 0.965 425 R CA -1.497 54.498 56.100 -0.175 0.000 0.899 425 R CB 1.855 32.017 30.300 -0.229 0.000 1.173 425 R HN 0.126 nan 8.270 nan 0.000 0.456 426 P HA 0.296 nan 4.420 nan 0.000 0.284 426 P C -0.575 176.659 177.300 -0.109 0.000 1.258 426 P CA -0.521 62.516 63.100 -0.105 0.000 0.824 426 P CB 1.081 32.732 31.700 -0.082 0.000 1.038 427 I N -1.690 118.819 120.570 -0.101 0.000 2.793 427 I HA 0.669 4.837 4.170 -0.004 0.000 0.313 427 I C -0.502 175.560 176.117 -0.092 0.000 0.998 427 I CA -1.017 60.223 61.300 -0.100 0.000 1.140 427 I CB 1.819 39.762 38.000 -0.096 0.000 1.327 427 I HN 0.327 nan 8.210 nan 0.000 0.491 428 Q N 2.721 122.457 119.800 -0.107 0.000 2.364 428 Q HA 0.321 4.659 4.340 -0.004 0.000 0.257 428 Q C -1.408 174.494 176.000 -0.163 0.000 0.956 428 Q CA -0.472 55.266 55.803 -0.108 0.000 0.924 428 Q CB 2.238 30.924 28.738 -0.086 0.000 1.413 428 Q HN 0.947 nan 8.270 nan 0.000 0.418 429 S N 0.779 116.383 115.700 -0.161 0.000 2.572 429 S HA 0.516 4.984 4.470 -0.004 0.000 0.267 429 S C 0.209 174.650 174.600 -0.266 0.000 1.361 429 S CA 0.359 58.419 58.200 -0.233 0.000 1.009 429 S CB 0.788 63.904 63.200 -0.140 0.000 0.888 429 S HN 0.671 nan 8.310 nan 0.000 0.553 447 D N -0.074 120.315 120.400 -0.018 0.000 2.363 447 D HA 0.005 4.643 4.640 -0.004 0.000 0.240 447 D C 0.882 177.175 176.300 -0.011 0.000 1.236 447 D CA -0.172 53.832 54.000 0.007 0.000 0.927 447 D CB 0.832 41.668 40.800 0.060 0.000 1.150 447 D HN 0.296 nan 8.370 nan 0.000 0.458 448 S N -0.572 115.127 115.700 -0.002 0.000 2.400 448 S HA -0.137 4.331 4.470 -0.004 0.000 0.232 448 S C 1.740 176.307 174.600 -0.055 0.000 1.025 448 S CA 0.832 59.020 58.200 -0.020 0.000 0.993 448 S CB -0.572 62.629 63.200 0.001 0.000 0.808 448 S HN 0.509 nan 8.310 nan 0.000 0.478 449 I N 0.716 121.269 120.570 -0.028 0.000 2.193 449 I HA -0.108 4.060 4.170 -0.004 0.000 0.240 449 I C 2.155 178.190 176.117 -0.136 0.000 1.084 449 I CA 0.950 62.205 61.300 -0.075 0.000 1.365 449 I CB -0.445 37.604 38.000 0.083 0.000 1.064 449 I HN 0.254 nan 8.210 nan 0.000 0.410 450 L N 0.605 121.736 121.223 -0.154 0.000 2.187 450 L HA -0.224 4.114 4.340 -0.004 0.000 0.213 450 L C 2.510 179.258 176.870 -0.204 0.000 1.100 450 L CA 1.272 55.943 54.840 -0.282 0.000 0.765 450 L CB -0.411 41.443 42.059 -0.341 0.000 0.904 450 L HN 0.320 nan 8.230 nan 0.000 0.437 451 E N 0.655 120.769 120.200 -0.143 0.000 2.086 451 E HA -0.120 4.228 4.350 -0.004 0.000 0.190 451 E C 1.521 178.059 176.600 -0.103 0.000 0.975 451 E CA 1.243 57.576 56.400 -0.112 0.000 0.813 451 E CB 0.134 29.788 29.700 -0.076 0.000 0.768 451 E HN 0.392 nan 8.360 nan 0.000 0.457 452 N N -0.544 118.081 118.700 -0.124 0.000 2.299 452 N HA 0.153 4.891 4.740 -0.004 0.000 0.187 452 N C -0.413 174.970 175.510 -0.212 0.000 1.099 452 N CA -0.034 52.945 53.050 -0.119 0.000 0.867 452 N CB 0.523 38.955 38.487 -0.093 0.000 0.974 452 N HN 0.098 nan 8.380 nan 0.000 0.477 453 L N 2.411 123.454 121.223 -0.299 0.000 2.356 453 L HA 0.173 4.511 4.340 -0.004 0.000 0.282 453 L C -0.832 175.999 176.870 -0.065 0.000 1.132 453 L CA -0.384 54.242 54.840 -0.357 0.000 0.923 453 L CB -0.222 41.587 42.059 -0.418 0.000 1.278 453 L HN 0.203 nan 8.230 nan 0.000 0.436 454 D N 2.053 122.504 120.400 0.086 0.000 2.687 454 D HA 0.216 4.854 4.640 -0.004 0.000 0.264 454 D C 1.010 177.415 176.300 0.175 0.000 1.091 454 D CA -0.782 53.277 54.000 0.099 0.000 1.123 454 D CB 0.759 41.597 40.800 0.063 0.000 1.407 454 D HN 0.140 nan 8.370 nan 0.000 0.591 455 L N -0.650 120.647 121.223 0.122 0.000 2.131 455 L HA -0.122 4.216 4.340 -0.004 0.000 0.210 455 L C 2.451 179.401 176.870 0.133 0.000 1.092 455 L CA 1.250 56.165 54.840 0.125 0.000 0.759 455 L CB -0.444 41.676 42.059 0.102 0.000 0.903 455 L HN 0.504 nan 8.230 nan 0.000 0.435 456 K N -0.192 120.285 120.400 0.129 0.000 2.057 456 K HA -0.265 4.053 4.320 -0.004 0.000 0.207 456 K C 2.117 178.796 176.600 0.132 0.000 1.049 456 K CA 1.823 58.175 56.287 0.110 0.000 0.931 456 K CB -0.324 32.236 32.500 0.100 0.000 0.714 456 K HN 0.278 nan 8.250 nan 0.000 0.440 457 W N 1.311 122.623 121.300 0.020 0.000 2.363 457 W HA -0.166 4.492 4.660 -0.003 0.000 0.296 457 W C 1.544 178.076 176.519 0.021 0.000 1.212 457 W CA 0.891 58.249 57.345 0.022 0.000 1.260 457 W CB 0.055 29.529 29.460 0.025 0.000 1.131 457 W HN 0.022 nan 8.180 nan 0.000 0.530 458 I N 0.639 121.397 120.570 0.312 0.000 2.179 458 I HA -0.318 3.850 4.170 -0.004 0.000 0.242 458 I C 2.263 178.357 176.117 -0.039 0.000 1.088 458 I CA 1.688 63.088 61.300 0.167 0.000 1.357 458 I CB -1.521 36.575 38.000 0.160 0.000 1.051 458 I HN 0.071 nan 8.210 nan 0.000 0.409 459 I N 0.803 121.366 120.570 -0.012 0.000 2.226 459 I HA -0.264 3.904 4.170 -0.004 0.000 0.245 459 I C 2.626 178.682 176.117 -0.102 0.000 1.100 459 I CA 1.429 62.709 61.300 -0.033 0.000 1.374 459 I CB -0.384 37.623 38.000 0.010 0.000 1.057 459 I HN 0.133 nan 8.210 nan 0.000 0.413 460 A N 0.197 122.913 122.820 -0.172 0.000 1.975 460 A HA -0.057 4.261 4.320 -0.004 0.000 0.215 460 A C 1.954 179.341 177.584 -0.329 0.000 1.170 460 A CA 1.142 53.047 52.037 -0.219 0.000 0.656 460 A CB -0.247 18.625 19.000 -0.214 0.000 0.821 460 A HN 0.428 nan 8.150 nan 0.000 0.449 461 N N -2.309 116.057 118.700 -0.558 0.000 2.332 461 N HA 0.186 4.924 4.740 -0.004 0.000 0.190 461 N C 1.414 176.683 175.510 -0.403 0.000 1.117 461 N CA 0.750 53.419 53.050 -0.635 0.000 0.883 461 N CB 0.496 38.169 38.487 -1.358 0.000 1.089 461 N HN 0.532 nan 8.380 nan 0.000 0.480 462 M N -0.140 119.279 119.600 -0.301 0.000 2.879 462 M HA 0.134 4.612 4.480 -0.004 0.000 0.241 462 M C 1.489 177.730 176.300 -0.098 0.000 1.523 462 M CA 0.153 55.380 55.300 -0.122 0.000 1.195 462 M CB 0.189 32.787 32.600 -0.003 0.000 1.277 462 M HN -0.107 nan 8.290 nan 0.000 0.557 463 L N 1.895 123.065 121.223 -0.088 0.000 2.051 463 L HA -0.201 4.137 4.340 -0.004 0.000 0.214 463 L C 1.030 177.854 176.870 -0.076 0.000 1.076 463 L CA 1.939 56.737 54.840 -0.071 0.000 0.758 463 L CB -0.663 41.377 42.059 -0.032 0.000 0.890 463 L HN 0.430 nan 8.230 nan 0.000 0.433 464 N N -0.649 118.011 118.700 -0.067 0.000 2.234 464 N HA 0.263 5.001 4.740 -0.004 0.000 0.227 464 N C 0.185 175.680 175.510 -0.025 0.000 1.151 464 N CA 0.542 53.567 53.050 -0.042 0.000 0.865 464 N CB 0.263 38.738 38.487 -0.021 0.000 1.066 464 N HN 0.302 nan 8.380 nan 0.000 0.515 465 A N 0.794 123.597 122.820 -0.029 0.000 2.466 465 A HA 0.173 4.490 4.320 -0.004 0.000 0.238 465 A C 0.299 177.960 177.584 0.127 0.000 1.074 465 A CA 0.318 52.379 52.037 0.039 0.000 0.774 465 A CB 0.440 19.485 19.000 0.074 0.000 1.015 465 A HN 0.240 nan 8.150 nan 0.000 0.498 466 Q N 0.370 120.242 119.800 0.120 0.000 2.337 466 Q HA 0.390 4.727 4.340 -0.004 0.000 0.266 466 Q C -0.865 175.163 176.000 0.045 0.000 1.023 466 Q CA -0.899 54.977 55.803 0.122 0.000 0.829 466 Q CB 1.905 30.679 28.738 0.060 0.000 1.306 466 Q HN 0.890 nan 8.270 nan 0.000 0.449 467 D N -0.119 120.249 120.400 -0.055 0.000 2.469 467 D HA 0.085 4.722 4.640 -0.004 0.000 0.278 467 D C 0.456 176.700 176.300 -0.093 0.000 1.231 467 D CA -0.493 53.384 54.000 -0.204 0.000 1.075 467 D CB 0.233 40.762 40.800 -0.451 0.000 1.121 467 D HN 0.288 nan 8.370 nan 0.000 0.571 468 S N -0.998 114.646 115.700 -0.095 0.000 2.440 468 S HA -0.115 4.353 4.470 -0.004 0.000 0.238 468 S C 1.010 175.591 174.600 -0.032 0.000 1.010 468 S CA 0.753 58.923 58.200 -0.050 0.000 0.972 468 S CB -0.469 62.704 63.200 -0.045 0.000 0.774 468 S HN 0.420 nan 8.310 nan 0.000 0.501 469 N N 0.127 118.804 118.700 -0.037 0.000 2.230 469 N HA 0.182 4.920 4.740 -0.004 0.000 0.202 469 N C 1.191 176.702 175.510 0.002 0.000 1.119 469 N CA 0.711 53.752 53.050 -0.015 0.000 0.851 469 N CB 0.682 39.159 38.487 -0.016 0.000 0.990 469 N HN 0.462 nan 8.380 nan 0.000 0.497 470 G N 0.742 109.543 108.800 0.003 0.000 2.179 470 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.260 470 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.260 470 G C -0.383 174.543 174.900 0.043 0.000 0.977 470 G CA -0.057 45.057 45.100 0.024 0.000 0.641 470 G HN 0.257 nan 8.290 nan 0.000 0.533 471 D N 1.734 122.159 120.400 0.042 0.000 2.348 471 D HA 0.479 5.117 4.640 -0.004 0.000 0.253 471 D C 1.268 177.662 176.300 0.155 0.000 1.161 471 D CA 0.946 54.989 54.000 0.071 0.000 0.876 471 D CB 1.133 41.961 40.800 0.047 0.000 1.160 471 D HN 0.456 nan 8.370 nan 0.000 0.459 472 T N -1.193 113.421 114.554 0.100 0.000 2.874 472 T HA 0.161 4.509 4.350 -0.004 0.000 0.281 472 T C 1.807 176.497 174.700 -0.017 0.000 0.994 472 T CA -0.845 61.291 62.100 0.060 0.000 1.015 472 T CB 1.000 69.871 68.868 0.004 0.000 1.028 472 T HN 0.606 nan 8.240 nan 0.000 0.523 473 C N 1.231 120.396 119.300 -0.225 0.000 2.432 473 C HA 0.047 4.505 4.460 -0.004 0.000 0.282 473 C C 2.383 177.311 174.990 -0.103 0.000 1.388 473 C CA 0.163 59.058 59.018 -0.204 0.000 1.777 473 C CB -2.057 25.474 27.740 -0.348 0.000 1.882 473 C HN 0.846 nan 8.230 nan 0.000 0.520 474 L N 2.148 123.321 121.223 -0.084 0.000 2.093 474 L HA 0.017 4.355 4.340 -0.004 0.000 0.208 474 L C 2.382 179.209 176.870 -0.072 0.000 1.085 474 L CA 1.846 56.647 54.840 -0.064 0.000 0.755 474 L CB -1.211 40.819 42.059 -0.048 0.000 0.904 474 L HN 0.314 nan 8.230 nan 0.000 0.435 475 N N 0.189 118.857 118.700 -0.053 0.000 2.120 475 N HA -0.162 4.576 4.740 -0.004 0.000 0.188 475 N C 1.864 177.282 175.510 -0.153 0.000 1.024 475 N CA 1.894 54.905 53.050 -0.065 0.000 0.852 475 N CB -0.131 38.358 38.487 0.002 0.000 1.003 475 N HN 0.477 nan 8.380 nan 0.000 0.424 476 I N 0.716 121.226 120.570 -0.100 0.000 2.226 476 I HA -0.214 3.954 4.170 -0.004 0.000 0.245 476 I C 2.296 178.321 176.117 -0.153 0.000 1.100 476 I CA 1.013 62.243 61.300 -0.115 0.000 1.374 476 I CB -0.349 37.624 38.000 -0.045 0.000 1.057 476 I HN 0.065 nan 8.210 nan 0.000 0.413 477 A N 0.813 123.558 122.820 -0.125 0.000 1.972 477 A HA -0.117 4.201 4.320 -0.004 0.000 0.219 477 A C 2.495 179.983 177.584 -0.160 0.000 1.169 477 A CA 1.698 53.664 52.037 -0.118 0.000 0.635 477 A CB -0.688 18.263 19.000 -0.082 0.000 0.810 477 A HN 0.438 nan 8.150 nan 0.000 0.446 478 A N -0.505 122.184 122.820 -0.218 0.000 2.067 478 A HA -0.079 4.239 4.320 -0.004 0.000 0.219 478 A C 2.173 179.458 177.584 -0.498 0.000 1.158 478 A CA 1.235 53.104 52.037 -0.281 0.000 0.661 478 A CB -0.301 18.550 19.000 -0.249 0.000 0.801 478 A HN 0.562 nan 8.150 nan 0.000 0.452 479 R N -0.908 119.262 120.500 -0.550 0.000 2.237 479 R HA 0.275 4.613 4.340 -0.004 0.000 0.195 479 R C 1.497 177.658 176.300 -0.232 0.000 0.956 479 R CA 0.274 56.063 56.100 -0.518 0.000 1.029 479 R CB -0.162 29.825 30.300 -0.522 0.000 0.972 479 R HN 0.442 nan 8.270 nan 0.000 0.493 480 L N -0.167 120.950 121.223 -0.177 0.000 2.291 480 L HA 0.088 4.426 4.340 -0.004 0.000 0.214 480 L C 1.282 178.103 176.870 -0.083 0.000 1.120 480 L CA 1.024 55.799 54.840 -0.108 0.000 0.799 480 L CB -0.219 41.785 42.059 -0.092 0.000 0.925 480 L HN 0.469 nan 8.230 nan 0.000 0.446 481 G N 0.301 109.049 108.800 -0.086 0.000 2.141 481 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.242 481 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.242 481 G C 0.091 174.963 174.900 -0.047 0.000 0.982 481 G CA 0.100 45.167 45.100 -0.054 0.000 0.662 481 G HN 0.361 nan 8.290 nan 0.000 0.527 482 N N 0.737 119.403 118.700 -0.056 0.000 2.485 482 N HA 0.419 5.157 4.740 -0.004 0.000 0.243 482 N C 1.654 177.136 175.510 -0.046 0.000 0.987 482 N CA -0.519 52.500 53.050 -0.051 0.000 0.940 482 N CB 0.437 38.887 38.487 -0.062 0.000 1.122 482 N HN 0.222 nan 8.380 nan 0.000 0.509 483 I N 1.655 122.204 120.570 -0.035 0.000 2.264 483 I HA -0.317 3.851 4.170 -0.004 0.000 0.248 483 I C 2.172 178.271 176.117 -0.029 0.000 1.111 483 I CA 1.121 62.404 61.300 -0.029 0.000 1.382 483 I CB -0.234 37.753 38.000 -0.021 0.000 1.060 483 I HN 0.563 nan 8.210 nan 0.000 0.418 484 S N 1.165 116.846 115.700 -0.031 0.000 2.400 484 S HA -0.144 4.324 4.470 -0.004 0.000 0.232 484 S C 1.927 176.513 174.600 -0.022 0.000 1.025 484 S CA 1.003 59.187 58.200 -0.027 0.000 0.993 484 S CB -0.775 62.406 63.200 -0.032 0.000 0.808 484 S HN 0.448 nan 8.310 nan 0.000 0.478 485 I N 1.151 121.703 120.570 -0.030 0.000 2.286 485 I HA -0.091 4.077 4.170 -0.004 0.000 0.245 485 I C 2.456 178.565 176.117 -0.013 0.000 1.104 485 I CA 0.813 62.101 61.300 -0.021 0.000 1.397 485 I CB -0.526 37.449 38.000 -0.041 0.000 1.072 485 I HN 0.205 nan 8.210 nan 0.000 0.417 486 V N 1.020 120.917 119.914 -0.028 0.000 2.287 486 V HA -0.307 3.811 4.120 -0.004 0.000 0.248 486 V C 2.098 178.181 176.094 -0.018 0.000 1.053 486 V CA 2.075 64.358 62.300 -0.028 0.000 1.027 486 V CB -0.661 31.141 31.823 -0.035 0.000 0.646 486 V HN 0.399 nan 8.190 nan 0.000 0.447 487 D N 0.203 120.590 120.400 -0.020 0.000 2.144 487 D HA -0.103 4.534 4.640 -0.004 0.000 0.199 487 D C 2.227 178.509 176.300 -0.030 0.000 0.984 487 D CA 1.571 55.555 54.000 -0.026 0.000 0.834 487 D CB -0.342 40.441 40.800 -0.029 0.000 0.955 487 D HN 0.438 nan 8.370 nan 0.000 0.465 488 A N 0.856 123.670 122.820 -0.009 0.000 1.883 488 A HA -0.149 4.169 4.320 -0.004 0.000 0.217 488 A C 2.412 180.047 177.584 0.084 0.000 1.186 488 A CA 1.018 53.059 52.037 0.006 0.000 0.624 488 A CB -0.850 18.207 19.000 0.095 0.000 0.822 488 A HN 0.203 nan 8.150 nan 0.000 0.444 489 L N -0.742 120.548 121.223 0.111 0.000 2.046 489 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 489 L C 2.618 179.541 176.870 0.087 0.000 1.077 489 L CA 1.141 56.063 54.840 0.137 0.000 0.747 489 L CB -0.562 41.528 42.059 0.051 0.000 0.896 489 L HN 0.382 nan 8.230 nan 0.000 0.432 490 L N -0.517 120.719 121.223 0.022 0.000 2.042 490 L HA -0.259 4.079 4.340 -0.004 0.000 0.210 490 L C 2.276 179.142 176.870 -0.007 0.000 1.076 490 L CA 1.183 56.023 54.840 -0.000 0.000 0.749 490 L CB -0.670 41.374 42.059 -0.023 0.000 0.893 490 L HN 0.278 nan 8.230 nan 0.000 0.432 491 D N -0.538 119.826 120.400 -0.061 0.000 2.104 491 D HA -0.221 4.417 4.640 -0.004 0.000 0.194 491 D C 2.015 178.237 176.300 -0.130 0.000 0.994 491 D CA 1.598 55.514 54.000 -0.141 0.000 0.830 491 D CB -0.305 40.328 40.800 -0.278 0.000 0.959 491 D HN 0.370 nan 8.370 nan 0.000 0.452 492 Y N -0.479 119.830 120.300 0.014 0.000 2.571 492 Y HA 0.115 4.663 4.550 -0.004 0.000 0.294 492 Y C 1.748 177.657 175.900 0.015 0.000 1.141 492 Y CA 0.599 58.711 58.100 0.021 0.000 1.308 492 Y CB 0.414 38.889 38.460 0.026 0.000 1.002 492 Y HN 0.101 nan 8.280 nan 0.000 0.551 493 G N -0.577 108.300 108.800 0.129 0.000 2.148 493 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.157 493 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.157 493 G C 0.063 175.000 174.900 0.062 0.000 1.012 493 G CA -0.424 44.725 45.100 0.082 0.000 0.677 493 G HN 0.506 nan 8.290 nan 0.000 0.506 494 A N 0.219 123.073 122.820 0.057 0.000 2.498 494 A HA 0.470 4.788 4.320 -0.004 0.000 0.239 494 A C 0.395 177.986 177.584 0.011 0.000 1.068 494 A CA 0.586 52.638 52.037 0.024 0.000 0.766 494 A CB 0.390 19.396 19.000 0.011 0.000 1.003 494 A HN 0.359 nan 8.150 nan 0.000 0.497 495 D N 2.961 123.370 120.400 0.015 0.000 2.339 495 D HA 0.248 4.886 4.640 -0.004 0.000 0.241 495 D C -1.663 174.618 176.300 -0.032 0.000 1.183 495 D CA -1.676 52.346 54.000 0.036 0.000 0.859 495 D CB 1.171 42.019 40.800 0.080 0.000 1.067 495 D HN 0.270 nan 8.370 nan 0.000 0.484 496 P HA 0.048 nan 4.420 nan 0.000 0.253 496 P C 0.446 177.455 177.300 -0.484 0.000 1.260 496 P CA 0.140 63.030 63.100 -0.351 0.000 0.800 496 P CB -0.163 31.244 31.700 -0.489 0.000 1.162 497 F N -0.658 119.309 119.950 0.028 0.000 2.682 497 F HA 0.311 4.837 4.527 -0.001 0.000 0.308 497 F C 1.290 177.105 175.800 0.025 0.000 1.093 497 F CA -0.415 57.599 58.000 0.024 0.000 1.244 497 F CB 0.193 39.202 39.000 0.015 0.000 1.052 497 F HN -0.282 nan 8.300 nan 0.000 0.573 498 I N 1.641 122.298 120.570 0.145 0.000 2.347 498 I HA 0.249 4.417 4.170 -0.004 0.000 0.294 498 I C 0.571 176.739 176.117 0.085 0.000 1.090 498 I CA -0.505 60.857 61.300 0.103 0.000 1.314 498 I CB 0.208 38.250 38.000 0.070 0.000 1.423 498 I HN -0.008 nan 8.210 nan 0.000 0.503 499 A N 6.026 128.898 122.820 0.087 0.000 2.304 499 A HA 0.441 4.759 4.320 -0.004 0.000 0.271 499 A C 0.181 177.805 177.584 0.066 0.000 1.091 499 A CA -0.632 51.453 52.037 0.079 0.000 0.812 499 A CB 0.434 19.477 19.000 0.072 0.000 1.056 499 A HN 0.816 nan 8.150 nan 0.000 0.489 500 N N 0.630 119.371 118.700 0.069 0.000 2.452 500 N HA 0.187 4.925 4.740 -0.004 0.000 0.296 500 N C 0.326 175.862 175.510 0.044 0.000 1.304 500 N CA -0.144 52.939 53.050 0.055 0.000 0.956 500 N CB 0.113 38.635 38.487 0.059 0.000 1.106 500 N HN 0.541 nan 8.380 nan 0.000 0.555 501 K N -1.039 119.381 120.400 0.034 0.000 2.365 501 K HA 0.123 4.440 4.320 -0.004 0.000 0.199 501 K C 0.657 177.273 176.600 0.028 0.000 1.045 501 K CA 0.647 56.949 56.287 0.026 0.000 0.962 501 K CB -0.019 32.492 32.500 0.018 0.000 0.759 501 K HN 0.386 nan 8.250 nan 0.000 0.469 502 S N -0.244 115.478 115.700 0.037 0.000 2.605 502 S HA 0.104 4.572 4.470 -0.004 0.000 0.217 502 S C 0.963 175.584 174.600 0.035 0.000 0.958 502 S CA 0.462 58.684 58.200 0.036 0.000 0.919 502 S CB 0.764 63.992 63.200 0.047 0.000 0.780 502 S HN 0.571 nan 8.310 nan 0.000 0.507 503 G N 1.528 110.350 108.800 0.038 0.000 2.153 503 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.252 503 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.252 503 G C -0.062 174.861 174.900 0.037 0.000 0.994 503 G CA 0.044 45.164 45.100 0.034 0.000 0.698 503 G HN 0.476 nan 8.290 nan 0.000 0.521 504 L N -0.304 120.955 121.223 0.061 0.000 2.325 504 L HA 0.735 5.073 4.340 -0.004 0.000 0.279 504 L C 0.960 177.905 176.870 0.125 0.000 1.054 504 L CA -0.942 53.943 54.840 0.075 0.000 0.804 504 L CB 1.278 43.421 42.059 0.139 0.000 1.200 504 L HN 0.151 nan 8.230 nan 0.000 0.436 505 R N 2.302 122.867 120.500 0.108 0.000 2.919 505 R HA 0.400 4.738 4.340 -0.004 0.000 0.260 505 R C -1.949 174.471 176.300 0.201 0.000 1.067 505 R CA -1.650 54.523 56.100 0.122 0.000 1.003 505 R CB 0.957 31.304 30.300 0.078 0.000 1.192 505 R HN 0.234 nan 8.270 nan 0.000 0.488 506 P HA -0.131 nan 4.420 nan 0.000 0.217 506 P C 1.227 178.585 177.300 0.097 0.000 1.151 506 P CA 0.939 64.126 63.100 0.144 0.000 0.828 506 P CB 0.186 31.878 31.700 -0.013 0.000 0.788 507 V N -2.730 117.140 119.914 -0.074 0.000 2.913 507 V HA -0.168 3.950 4.120 -0.004 0.000 0.260 507 V C 1.560 177.625 176.094 -0.049 0.000 1.098 507 V CA 1.826 64.062 62.300 -0.107 0.000 1.121 507 V CB -1.515 30.178 31.823 -0.216 0.000 0.714 507 V HN 0.019 nan 8.190 nan 0.000 0.487 508 D N 0.767 121.122 120.400 -0.074 0.000 2.219 508 D HA -0.043 4.595 4.640 -0.004 0.000 0.205 508 D C 1.441 177.519 176.300 -0.369 0.000 0.970 508 D CA 1.328 55.177 54.000 -0.252 0.000 0.851 508 D CB -0.198 40.354 40.800 -0.413 0.000 0.943 508 D HN 0.627 nan 8.370 nan 0.000 0.488 509 F N -0.596 119.334 119.950 -0.033 0.000 2.660 509 F HA 0.317 4.843 4.527 -0.003 0.000 0.302 509 F C 1.789 177.569 175.800 -0.034 0.000 1.103 509 F CA 0.033 58.016 58.000 -0.029 0.000 1.340 509 F CB 0.491 39.473 39.000 -0.030 0.000 1.048 509 F HN -0.037 nan 8.300 nan 0.000 0.551 510 G N 0.450 109.296 108.800 0.077 0.000 2.157 510 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.248 510 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.248 510 G C 0.227 175.141 174.900 0.023 0.000 0.979 510 G CA -0.135 44.987 45.100 0.038 0.000 0.650 510 G HN 0.638 nan 8.290 nan 0.000 0.529 511 A N 0.151 122.987 122.820 0.028 0.000 2.269 511 A HA 0.922 5.240 4.320 -0.004 0.000 0.302 511 A C 1.207 178.744 177.584 -0.078 0.000 1.266 511 A CA 1.197 53.224 52.037 -0.015 0.000 0.894 511 A CB 0.516 19.511 19.000 -0.007 0.000 1.147 511 A HN 2.439 nan 8.150 nan 0.000 0.537 512 G N 0.000 108.756 108.800 -0.073 0.000 5.446 512 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 512 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 512 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 512 G HN 0.000 nan 8.290 nan 0.000 0.925