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 3ewu_1_B DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFEN RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 223 M HA 0.000 nan 4.480 nan 0.000 0.227 223 M C 0.000 176.292 176.300 -0.013 0.000 1.140 223 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 223 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 224 E N 2.668 122.849 120.200 -0.031 0.000 2.259 224 E HA 0.667 5.022 4.350 0.008 0.000 0.281 224 E C -1.270 175.303 176.600 -0.045 0.000 1.037 224 E CA 0.022 56.398 56.400 -0.040 0.000 0.854 224 E CB 1.011 30.665 29.700 -0.077 0.000 1.051 224 E HN 0.485 nan 8.360 nan 0.000 0.409 225 L N 2.933 124.144 121.223 -0.019 0.000 2.331 225 L HA 0.421 4.766 4.340 0.008 0.000 0.275 225 L C 0.351 177.208 176.870 -0.022 0.000 1.022 225 L CA -0.981 53.853 54.840 -0.010 0.000 0.812 225 L CB 1.706 43.782 42.059 0.028 0.000 1.257 225 L HN 0.627 nan 8.230 nan 0.000 0.435 226 S N 0.488 116.179 115.700 -0.015 0.000 2.580 226 S HA 0.125 4.599 4.470 0.008 0.000 0.266 226 S C 1.038 175.691 174.600 0.088 0.000 1.354 226 S CA -0.304 57.908 58.200 0.020 0.000 1.008 226 S CB 0.370 63.615 63.200 0.075 0.000 0.898 226 S HN 0.381 nan 8.310 nan 0.000 0.555 227 F N 1.601 121.676 119.950 0.209 0.000 2.126 227 F HA 0.079 4.610 4.527 0.007 0.000 0.299 227 F C 2.743 178.604 175.800 0.101 0.000 1.096 227 F CA 1.260 59.314 58.000 0.090 0.000 1.255 227 F CB -1.563 37.443 39.000 0.010 0.000 0.997 227 F HN 0.791 nan 8.300 nan 0.000 0.479 228 G N -0.585 108.395 108.800 0.300 0.000 2.418 228 G HA2 -0.162 3.803 3.960 0.008 0.000 0.217 228 G HA3 -0.162 3.803 3.960 0.008 0.000 0.217 228 G C 1.899 176.882 174.900 0.138 0.000 1.158 228 G CA 0.949 46.167 45.100 0.198 0.000 0.771 228 G HN 0.490 nan 8.290 nan 0.000 0.545 229 A N 0.626 123.519 122.820 0.121 0.000 1.930 229 A HA 0.071 4.396 4.320 0.008 0.000 0.217 229 A C 2.424 180.058 177.584 0.082 0.000 1.175 229 A CA 1.435 53.522 52.037 0.083 0.000 0.627 229 A CB -0.319 18.717 19.000 0.060 0.000 0.815 229 A HN 0.346 nan 8.150 nan 0.000 0.443 230 R N -0.428 120.140 120.500 0.114 0.000 2.115 230 R HA -0.019 4.326 4.340 0.008 0.000 0.230 230 R C 2.273 178.623 176.300 0.084 0.000 1.111 230 R CA 0.968 57.131 56.100 0.105 0.000 0.976 230 R CB -0.405 29.992 30.300 0.161 0.000 0.870 230 R HN 0.491 nan 8.270 nan 0.000 0.445 231 A N 1.121 124.001 122.820 0.099 0.000 2.125 231 A HA -0.169 4.156 4.320 0.008 0.000 0.219 231 A C 1.373 178.984 177.584 0.046 0.000 1.156 231 A CA 1.299 53.379 52.037 0.071 0.000 0.671 231 A CB -0.139 18.910 19.000 0.082 0.000 0.794 231 A HN 0.344 nan 8.150 nan 0.000 0.459 232 E N -0.747 119.480 120.200 0.045 0.000 2.498 232 E HA 0.245 4.599 4.350 0.008 0.000 0.203 232 E C -0.467 176.142 176.600 0.016 0.000 1.013 232 E CA -0.492 55.926 56.400 0.029 0.000 0.927 232 E CB 0.134 29.853 29.700 0.033 0.000 1.012 232 E HN 0.537 nan 8.360 nan 0.000 0.482 233 L N 2.161 123.392 121.223 0.013 0.000 2.514 233 L HA -0.036 4.309 4.340 0.008 0.000 0.280 233 L C -1.331 175.529 176.870 -0.017 0.000 1.223 233 L CA -0.911 53.927 54.840 -0.003 0.000 0.864 233 L CB 0.162 42.214 42.059 -0.011 0.000 1.118 233 L HN -0.090 nan 8.230 nan 0.000 0.494 234 P HA -0.134 nan 4.420 nan 0.000 0.215 234 P C 0.740 178.015 177.300 -0.041 0.000 1.153 234 P CA 1.468 64.553 63.100 -0.026 0.000 0.853 234 P CB 0.146 31.833 31.700 -0.022 0.000 0.788 235 R N -1.212 119.254 120.500 -0.057 0.000 2.391 235 R HA 0.217 4.562 4.340 0.008 0.000 0.249 235 R C 0.410 176.656 176.300 -0.091 0.000 0.957 235 R CA -0.496 55.558 56.100 -0.077 0.000 1.093 235 R CB -0.565 29.678 30.300 -0.096 0.000 1.156 235 R HN 0.210 nan 8.270 nan 0.000 0.526 236 I N 1.199 121.727 120.570 -0.070 0.000 2.529 236 I HA -0.055 4.120 4.170 0.008 0.000 0.284 236 I C 0.585 176.684 176.117 -0.030 0.000 1.082 236 I CA -0.240 61.028 61.300 -0.053 0.000 1.406 236 I CB 0.302 38.286 38.000 -0.026 0.000 1.405 236 I HN 0.132 nan 8.210 nan 0.000 0.548 237 H N 9.256 128.266 119.070 -0.099 0.000 2.732 237 H HA 0.175 4.736 4.556 0.008 0.000 0.351 237 H C -1.881 173.404 175.328 -0.072 0.000 1.090 237 H CA -1.571 54.422 56.048 -0.092 0.000 1.431 237 H CB 1.382 31.083 29.762 -0.102 0.000 1.447 237 H HN 0.442 nan 8.280 nan 0.000 0.582 238 P HA -0.193 nan 4.420 nan 0.000 0.216 238 P C 1.696 179.085 177.300 0.148 0.000 1.150 238 P CA 0.799 63.907 63.100 0.012 0.000 0.837 238 P CB 0.195 31.863 31.700 -0.053 0.000 0.786 239 V N 0.181 120.292 119.914 0.329 0.000 2.343 239 V HA -0.227 3.898 4.120 0.008 0.000 0.247 239 V C 2.343 178.468 176.094 0.051 0.000 1.051 239 V CA 2.387 64.779 62.300 0.153 0.000 1.036 239 V CB -1.345 30.511 31.823 0.055 0.000 0.654 239 V HN 0.081 nan 8.190 nan 0.000 0.451 240 A N -1.163 121.684 122.820 0.044 0.000 1.933 240 A HA -0.199 4.126 4.320 0.008 0.000 0.218 240 A C 2.541 180.132 177.584 0.012 0.000 1.175 240 A CA 2.234 54.264 52.037 -0.012 0.000 0.628 240 A CB -0.965 18.023 19.000 -0.020 0.000 0.814 240 A HN 0.572 nan 8.150 nan 0.000 0.444 241 S N -0.568 115.155 115.700 0.038 0.000 2.368 241 S HA -0.196 4.278 4.470 0.008 0.000 0.225 241 S C 2.132 176.754 174.600 0.037 0.000 1.030 241 S CA 1.884 60.106 58.200 0.036 0.000 0.999 241 S CB -0.310 62.910 63.200 0.034 0.000 0.844 241 S HN 0.626 nan 8.310 nan 0.000 0.459 242 K N 0.135 120.559 120.400 0.041 0.000 2.057 242 K HA -0.126 4.199 4.320 0.008 0.000 0.207 242 K C 2.163 178.776 176.600 0.022 0.000 1.049 242 K CA 1.532 57.841 56.287 0.037 0.000 0.931 242 K CB -0.361 32.167 32.500 0.047 0.000 0.714 242 K HN 0.365 nan 8.250 nan 0.000 0.440 243 L N 1.583 122.809 121.223 0.005 0.000 1.994 243 L HA -0.141 4.204 4.340 0.008 0.000 0.208 243 L C 2.024 178.867 176.870 -0.045 0.000 1.071 243 L CA 1.582 56.408 54.840 -0.024 0.000 0.745 243 L CB -0.489 41.536 42.059 -0.057 0.000 0.892 243 L HN 0.222 nan 8.230 nan 0.000 0.431 244 L N -0.824 120.379 121.223 -0.033 0.000 2.083 244 L HA -0.195 4.150 4.340 0.008 0.000 0.209 244 L C 2.780 179.687 176.870 0.061 0.000 1.083 244 L CA 1.262 56.093 54.840 -0.014 0.000 0.752 244 L CB -0.506 41.591 42.059 0.063 0.000 0.899 244 L HN 0.247 nan 8.230 nan 0.000 0.433 245 R N 0.084 120.619 120.500 0.059 0.000 2.066 245 R HA -0.158 4.187 4.340 0.008 0.000 0.232 245 R C 2.271 178.608 176.300 0.062 0.000 1.131 245 R CA 1.639 57.783 56.100 0.074 0.000 0.955 245 R CB -0.516 29.818 30.300 0.057 0.000 0.851 245 R HN 0.324 nan 8.270 nan 0.000 0.432 246 L N -1.733 119.511 121.223 0.035 0.000 2.217 246 L HA 0.029 4.374 4.340 0.008 0.000 0.211 246 L C 2.072 178.946 176.870 0.007 0.000 1.107 246 L CA 1.485 56.340 54.840 0.025 0.000 0.783 246 L CB -0.522 41.553 42.059 0.028 0.000 0.919 246 L HN 0.001 nan 8.230 nan 0.000 0.442 247 M N -0.366 119.229 119.600 -0.009 0.000 2.086 247 M HA -0.185 4.300 4.480 0.008 0.000 0.261 247 M C 2.473 178.832 176.300 0.099 0.000 1.067 247 M CA 2.001 57.285 55.300 -0.028 0.000 1.116 247 M CB -0.366 32.105 32.600 -0.215 0.000 1.348 247 M HN 0.393 nan 8.290 nan 0.000 0.407 248 Q N 0.851 120.793 119.800 0.236 0.000 2.050 248 Q HA -0.181 4.164 4.340 0.008 0.000 0.202 248 Q C 1.887 177.982 176.000 0.159 0.000 0.980 248 Q CA 1.835 57.855 55.803 0.362 0.000 0.840 248 Q CB -0.164 28.770 28.738 0.327 0.000 0.898 248 Q HN 0.378 nan 8.270 nan 0.000 0.424 249 K N -0.199 120.247 120.400 0.077 0.000 2.057 249 K HA -0.145 4.180 4.320 0.008 0.000 0.207 249 K C 1.430 178.004 176.600 -0.043 0.000 1.049 249 K CA 1.473 57.777 56.287 0.028 0.000 0.931 249 K CB 0.041 32.558 32.500 0.029 0.000 0.714 249 K HN 0.073 nan 8.250 nan 0.000 0.440 250 K N 0.378 120.719 120.400 -0.099 0.000 2.393 250 K HA 0.039 4.364 4.320 0.008 0.000 0.193 250 K C -0.585 175.799 176.600 -0.361 0.000 1.026 250 K CA 0.247 56.438 56.287 -0.159 0.000 1.064 250 K CB 0.493 32.933 32.500 -0.099 0.000 0.833 250 K HN 0.184 nan 8.250 nan 0.000 0.521 251 E N 1.110 120.931 120.200 -0.632 0.000 2.252 251 E HA -0.198 4.156 4.350 0.008 0.000 0.218 251 E C -0.678 175.146 176.600 -1.293 0.000 1.253 251 E CA 0.507 55.935 56.400 -1.620 0.000 0.705 251 E CB -1.422 27.522 29.700 -1.260 0.000 1.172 251 E HN 0.138 nan 8.360 nan 0.000 0.369 252 T N 0.749 114.891 114.554 -0.686 0.000 2.971 252 T HA 0.406 4.761 4.350 0.008 0.000 0.304 252 T C -0.554 174.183 174.700 0.061 0.000 1.038 252 T CA -0.678 61.316 62.100 -0.177 0.000 1.007 252 T CB 0.799 69.598 68.868 -0.115 0.000 1.055 252 T HN 0.270 nan 8.240 nan 0.000 0.451 253 N N 4.654 123.491 118.700 0.229 0.000 2.480 253 N HA 0.213 4.958 4.740 0.008 0.000 0.281 253 N C -0.774 174.793 175.510 0.095 0.000 1.381 253 N CA -0.503 52.610 53.050 0.105 0.000 0.903 253 N CB 0.259 38.834 38.487 0.147 0.000 1.274 253 N HN 0.393 nan 8.380 nan 0.000 0.505 254 L N 0.549 121.814 121.223 0.070 0.000 2.287 254 L HA 0.526 4.871 4.340 0.008 0.000 0.287 254 L C -0.890 175.984 176.870 0.007 0.000 1.022 254 L CA -0.870 54.002 54.840 0.054 0.000 0.814 254 L CB 1.347 43.443 42.059 0.061 0.000 1.217 254 L HN 0.293 nan 8.230 nan 0.000 0.420 255 C N 6.688 125.995 119.300 0.011 0.000 2.264 255 C HA 0.580 5.045 4.460 0.008 0.000 0.324 255 C C -0.135 174.832 174.990 -0.038 0.000 1.267 255 C CA -1.018 58.005 59.018 0.008 0.000 1.618 255 C CB -0.075 27.712 27.740 0.078 0.000 2.278 255 C HN 0.864 nan 8.230 nan 0.000 0.499 256 L N 6.085 127.255 121.223 -0.088 0.000 2.360 256 L HA 0.388 4.733 4.340 0.008 0.000 0.276 256 L C 0.487 177.301 176.870 -0.093 0.000 1.121 256 L CA 0.913 55.684 54.840 -0.115 0.000 0.845 256 L CB 1.262 43.225 42.059 -0.159 0.000 1.143 256 L HN 0.759 nan 8.230 nan 0.000 0.452 257 S N 4.675 120.322 115.700 -0.088 0.000 2.464 257 S HA 0.594 5.068 4.470 0.008 0.000 0.313 257 S C 0.335 174.901 174.600 -0.057 0.000 1.078 257 S CA -0.408 57.746 58.200 -0.076 0.000 1.096 257 S CB -0.044 63.119 63.200 -0.062 0.000 1.032 257 S HN 0.883 nan 8.310 nan 0.000 0.498 258 A N 4.558 127.347 122.820 -0.051 0.000 3.063 258 A HA 0.265 4.590 4.320 0.008 0.000 0.263 258 A C -0.071 177.512 177.584 -0.003 0.000 1.736 258 A CA -0.492 51.522 52.037 -0.037 0.000 1.408 258 A CB -0.279 18.694 19.000 -0.045 0.000 1.108 258 A HN 0.732 nan 8.150 nan 0.000 0.621 259 D N 1.906 122.308 120.400 0.003 0.000 2.619 259 D HA 0.294 4.939 4.640 0.008 0.000 0.224 259 D C 0.176 176.448 176.300 -0.047 0.000 1.133 259 D CA 0.414 54.418 54.000 0.006 0.000 1.017 259 D CB 0.470 41.293 40.800 0.038 0.000 1.077 259 D HN 0.379 nan 8.370 nan 0.000 0.503 260 V N -1.683 118.201 119.914 -0.049 0.000 3.001 260 V HA 0.581 4.706 4.120 0.008 0.000 0.314 260 V C 0.979 177.041 176.094 -0.054 0.000 1.099 260 V CA -0.848 61.424 62.300 -0.048 0.000 0.989 260 V CB 1.959 33.762 31.823 -0.034 0.000 1.040 260 V HN 0.123 nan 8.190 nan 0.000 0.434 261 S N 1.756 117.430 115.700 -0.044 0.000 2.511 261 S HA 0.423 4.898 4.470 0.008 0.000 0.214 261 S C 0.273 174.865 174.600 -0.013 0.000 0.997 261 S CA -0.107 58.072 58.200 -0.035 0.000 0.908 261 S CB -0.443 62.736 63.200 -0.034 0.000 0.803 261 S HN 0.640 nan 8.310 nan 0.000 0.504 262 L N 1.275 122.489 121.223 -0.014 0.000 2.341 262 L HA 0.663 5.008 4.340 0.008 0.000 0.278 262 L C 1.344 178.205 176.870 -0.014 0.000 1.005 262 L CA -0.589 54.246 54.840 -0.009 0.000 0.818 262 L CB 1.581 43.633 42.059 -0.011 0.000 1.259 262 L HN 0.138 nan 8.230 nan 0.000 0.418 263 A N 2.519 125.330 122.820 -0.016 0.000 1.917 263 A HA -0.227 4.098 4.320 0.008 0.000 0.219 263 A C 2.244 179.810 177.584 -0.031 0.000 1.182 263 A CA 1.942 53.959 52.037 -0.034 0.000 0.633 263 A CB -0.367 18.601 19.000 -0.052 0.000 0.819 263 A HN 0.856 nan 8.150 nan 0.000 0.448 264 R N 0.022 120.508 120.500 -0.024 0.000 2.092 264 R HA -0.106 4.239 4.340 0.008 0.000 0.231 264 R C 2.051 178.341 176.300 -0.016 0.000 1.119 264 R CA 1.978 58.066 56.100 -0.019 0.000 0.970 264 R CB -0.478 29.813 30.300 -0.015 0.000 0.864 264 R HN 0.711 nan 8.270 nan 0.000 0.440 265 E N -0.461 119.728 120.200 -0.017 0.000 2.072 265 E HA -0.182 4.173 4.350 0.008 0.000 0.191 265 E C 1.784 178.372 176.600 -0.021 0.000 0.985 265 E CA 1.145 57.534 56.400 -0.018 0.000 0.801 265 E CB -0.172 29.516 29.700 -0.020 0.000 0.750 265 E HN 0.253 nan 8.360 nan 0.000 0.452 266 L N 0.955 122.164 121.223 -0.022 0.000 2.013 266 L HA -0.224 4.121 4.340 0.008 0.000 0.212 266 L C 2.062 178.925 176.870 -0.011 0.000 1.073 266 L CA 1.801 56.627 54.840 -0.023 0.000 0.753 266 L CB -0.465 41.578 42.059 -0.027 0.000 0.890 266 L HN 0.230 nan 8.230 nan 0.000 0.432 267 L N -1.348 119.871 121.223 -0.007 0.000 2.109 267 L HA -0.155 4.190 4.340 0.008 0.000 0.207 267 L C 2.636 179.520 176.870 0.022 0.000 1.086 267 L CA 1.070 55.917 54.840 0.013 0.000 0.760 267 L CB -0.541 41.518 42.059 -0.001 0.000 0.910 267 L HN 0.374 nan 8.230 nan 0.000 0.437 268 Q N 0.030 119.833 119.800 0.005 0.000 2.084 268 Q HA -0.189 4.156 4.340 0.008 0.000 0.202 268 Q C 2.366 178.361 176.000 -0.008 0.000 0.978 268 Q CA 1.347 57.152 55.803 0.003 0.000 0.844 268 Q CB -0.131 28.605 28.738 -0.004 0.000 0.898 268 Q HN 0.497 nan 8.270 nan 0.000 0.426 269 L N -0.025 121.185 121.223 -0.022 0.000 2.056 269 L HA -0.175 4.170 4.340 0.008 0.000 0.207 269 L C 2.512 179.343 176.870 -0.065 0.000 1.078 269 L CA 0.912 55.723 54.840 -0.047 0.000 0.749 269 L CB -0.587 41.438 42.059 -0.056 0.000 0.901 269 L HN 0.220 nan 8.230 nan 0.000 0.433 270 A N -0.156 122.647 122.820 -0.029 0.000 1.908 270 A HA -0.293 4.032 4.320 0.008 0.000 0.218 270 A C 1.999 179.636 177.584 0.089 0.000 1.181 270 A CA 2.239 54.282 52.037 0.010 0.000 0.627 270 A CB -0.618 18.474 19.000 0.152 0.000 0.818 270 A HN 0.417 nan 8.150 nan 0.000 0.445 271 D N -0.433 120.028 120.400 0.102 0.000 2.084 271 D HA 0.004 4.649 4.640 0.008 0.000 0.196 271 D C 2.126 178.370 176.300 -0.093 0.000 0.985 271 D CA 1.698 55.779 54.000 0.134 0.000 0.826 271 D CB -0.281 40.605 40.800 0.145 0.000 0.978 271 D HN 0.307 nan 8.370 nan 0.000 0.456 272 A N -0.310 122.469 122.820 -0.069 0.000 1.898 272 A HA -0.049 4.276 4.320 0.008 0.000 0.216 272 A C 2.006 179.503 177.584 -0.146 0.000 1.181 272 A CA 0.994 52.974 52.037 -0.094 0.000 0.620 272 A CB -0.471 18.498 19.000 -0.052 0.000 0.819 272 A HN 0.304 nan 8.150 nan 0.000 0.442 273 L N -0.337 120.794 121.223 -0.154 0.000 2.567 273 L HA 0.192 4.537 4.340 0.008 0.000 0.225 273 L C 2.472 179.206 176.870 -0.226 0.000 1.119 273 L CA 0.900 55.639 54.840 -0.168 0.000 0.871 273 L CB -0.839 41.129 42.059 -0.151 0.000 1.036 273 L HN 0.359 nan 8.230 nan 0.000 0.459 274 G N 1.130 109.759 108.800 -0.285 0.000 2.505 274 G HA2 -0.240 3.725 3.960 0.008 0.000 0.220 274 G HA3 -0.240 3.725 3.960 0.008 0.000 0.220 274 G C -0.592 174.283 174.900 -0.042 0.000 1.145 274 G CA 0.789 45.801 45.100 -0.146 0.000 0.761 274 G HN 0.313 nan 8.290 nan 0.000 0.571 275 P HA 0.017 nan 4.420 nan 0.000 0.222 275 P C 1.801 179.074 177.300 -0.045 0.000 1.147 275 P CA 1.275 64.347 63.100 -0.046 0.000 0.790 275 P CB 0.120 31.780 31.700 -0.066 0.000 0.780 276 S N -0.889 114.766 115.700 -0.075 0.000 2.548 276 S HA 0.151 4.626 4.470 0.008 0.000 0.215 276 S C 1.027 175.590 174.600 -0.062 0.000 0.976 276 S CA -0.127 58.034 58.200 -0.066 0.000 0.908 276 S CB -0.464 62.701 63.200 -0.059 0.000 0.781 276 S HN 0.184 nan 8.310 nan 0.000 0.519 277 I N -1.523 119.005 120.570 -0.071 0.000 2.740 277 I HA 0.469 4.644 4.170 0.008 0.000 0.303 277 I C 0.984 177.097 176.117 -0.005 0.000 1.044 277 I CA -1.226 60.028 61.300 -0.077 0.000 1.064 277 I CB 1.651 39.534 38.000 -0.195 0.000 1.249 277 I HN 0.108 nan 8.210 nan 0.000 0.433 278 C N 2.778 122.081 119.300 0.005 0.000 2.673 278 C HA 0.525 4.990 4.460 0.008 0.000 0.264 278 C C 0.461 175.525 174.990 0.122 0.000 1.304 278 C CA -0.277 58.770 59.018 0.049 0.000 1.727 278 C CB -0.586 27.140 27.740 -0.022 0.000 1.932 278 C HN 0.861 nan 8.230 nan 0.000 0.563 279 M N 0.637 120.282 119.600 0.075 0.000 2.373 279 M HA 0.512 4.997 4.480 0.008 0.000 0.290 279 M C -2.433 173.859 176.300 -0.013 0.000 1.143 279 M CA -0.497 54.878 55.300 0.124 0.000 0.949 279 M CB 1.847 34.520 32.600 0.122 0.000 1.756 279 M HN 0.164 nan 8.290 nan 0.000 0.494 280 L N 4.327 125.571 121.223 0.036 0.000 2.305 280 L HA 0.563 4.908 4.340 0.008 0.000 0.284 280 L C -0.921 175.999 176.870 0.082 0.000 1.013 280 L CA -0.046 54.757 54.840 -0.062 0.000 0.819 280 L CB 1.429 43.388 42.059 -0.167 0.000 1.227 280 L HN 0.689 nan 8.230 nan 0.000 0.417 281 K N 3.570 123.968 120.400 -0.003 0.000 2.267 281 K HA 0.379 4.704 4.320 0.008 0.000 0.282 281 K C -0.347 176.191 176.600 -0.103 0.000 1.078 281 K CA -0.367 55.846 56.287 -0.124 0.000 0.903 281 K CB 0.490 32.815 32.500 -0.291 0.000 1.111 281 K HN 0.789 nan 8.250 nan 0.000 0.475 282 T N 0.803 115.338 114.554 -0.032 0.000 2.882 282 T HA 0.141 4.496 4.350 0.008 0.000 0.287 282 T C -0.073 174.617 174.700 -0.016 0.000 1.014 282 T CA -0.468 61.649 62.100 0.028 0.000 1.049 282 T CB 0.949 69.900 68.868 0.139 0.000 1.001 282 T HN 0.737 nan 8.240 nan 0.000 0.525 283 H N 1.183 120.203 119.070 -0.083 0.000 2.380 283 H HA 0.415 4.976 4.556 0.008 0.000 0.231 283 H C 1.201 176.443 175.328 -0.145 0.000 1.415 283 H CA -0.785 55.191 56.048 -0.119 0.000 1.433 283 H CB 0.407 30.103 29.762 -0.109 0.000 1.544 283 H HN 0.557 nan 8.280 nan 0.000 0.503 284 V N -0.738 119.143 119.914 -0.055 0.000 2.759 284 V HA -0.148 3.977 4.120 0.008 0.000 0.256 284 V C 1.486 177.292 176.094 -0.481 0.000 1.080 284 V CA 1.517 63.608 62.300 -0.348 0.000 1.101 284 V CB 0.021 31.426 31.823 -0.697 0.000 0.698 284 V HN 0.573 nan 8.190 nan 0.000 0.477 285 D N 1.342 121.597 120.400 -0.242 0.000 2.350 285 D HA 0.007 4.652 4.640 0.008 0.000 0.216 285 D C 1.756 178.050 176.300 -0.010 0.000 0.968 285 D CA 1.819 55.797 54.000 -0.037 0.000 0.894 285 D CB 0.136 40.971 40.800 0.060 0.000 0.909 285 D HN 0.804 nan 8.370 nan 0.000 0.520 286 I N -2.398 118.113 120.570 -0.098 0.000 4.082 286 I HA 0.181 4.356 4.170 0.008 0.000 0.337 286 I C 0.070 176.152 176.117 -0.059 0.000 1.352 286 I CA -0.382 60.837 61.300 -0.135 0.000 1.097 286 I CB 0.360 38.154 38.000 -0.343 0.000 1.048 286 I HN -0.273 nan 8.210 nan 0.000 0.393 287 L N 2.826 124.044 121.223 -0.008 0.000 2.295 287 L HA 0.380 4.725 4.340 0.008 0.000 0.288 287 L C 0.934 177.872 176.870 0.114 0.000 1.079 287 L CA 0.315 55.186 54.840 0.051 0.000 0.830 287 L CB 0.079 42.196 42.059 0.097 0.000 1.200 287 L HN 0.101 nan 8.230 nan 0.000 0.438 288 N N 1.922 120.665 118.700 0.071 0.000 2.309 288 N HA -0.118 4.627 4.740 0.008 0.000 0.182 288 N C 0.149 175.722 175.510 0.106 0.000 1.018 288 N CA 1.221 54.319 53.050 0.080 0.000 0.876 288 N CB 0.008 38.520 38.487 0.041 0.000 0.972 288 N HN 0.720 nan 8.380 nan 0.000 0.434 289 D N -0.998 119.461 120.400 0.099 0.000 2.772 289 D HA 0.018 4.663 4.640 0.008 0.000 0.272 289 D C -0.134 176.223 176.300 0.096 0.000 1.314 289 D CA -0.781 53.268 54.000 0.083 0.000 0.835 289 D CB -1.226 39.591 40.800 0.028 0.000 1.080 289 D HN 0.015 nan 8.370 nan 0.000 0.482 290 F N 2.807 122.787 119.950 0.050 0.000 2.623 290 F HA 0.247 4.780 4.527 0.009 0.000 0.386 290 F C 0.434 176.273 175.800 0.065 0.000 1.068 290 F CA 0.566 58.605 58.000 0.063 0.000 1.265 290 F CB 0.559 39.681 39.000 0.203 0.000 1.026 290 F HN 0.120 nan 8.300 nan 0.000 0.568 291 T N 3.470 117.473 114.554 -0.919 0.000 2.816 291 T HA 0.377 4.731 4.350 0.008 0.000 0.299 291 T C 0.521 174.536 174.700 -1.142 0.000 1.230 291 T CA -0.970 60.656 62.100 -0.789 0.000 1.007 291 T CB 1.153 69.841 68.868 -0.300 0.000 1.289 291 T HN 0.623 nan 8.240 nan 0.000 0.508 292 L N 0.352 121.257 121.223 -0.529 0.000 2.275 292 L HA 0.036 4.381 4.340 0.008 0.000 0.215 292 L C 1.904 178.619 176.870 -0.258 0.000 1.119 292 L CA 1.018 55.684 54.840 -0.290 0.000 0.790 292 L CB -0.390 41.684 42.059 0.026 0.000 0.919 292 L HN 0.695 nan 8.230 nan 0.000 0.443 293 D N -0.533 119.726 120.400 -0.236 0.000 2.178 293 D HA -0.123 4.522 4.640 0.008 0.000 0.202 293 D C 2.303 178.481 176.300 -0.204 0.000 0.974 293 D CA 0.881 54.781 54.000 -0.168 0.000 0.841 293 D CB 0.079 40.806 40.800 -0.123 0.000 0.953 293 D HN 0.059 nan 8.370 nan 0.000 0.478 294 V N 0.918 120.650 119.914 -0.304 0.000 2.343 294 V HA -0.232 3.892 4.120 0.008 0.000 0.247 294 V C 2.425 178.344 176.094 -0.291 0.000 1.051 294 V CA 1.145 63.275 62.300 -0.283 0.000 1.036 294 V CB -0.300 31.315 31.823 -0.347 0.000 0.654 294 V HN 0.238 nan 8.190 nan 0.000 0.451 295 M N -0.241 119.108 119.600 -0.418 0.000 2.229 295 M HA -0.152 4.333 4.480 0.008 0.000 0.264 295 M C 2.186 178.376 176.300 -0.182 0.000 1.063 295 M CA 1.637 56.687 55.300 -0.416 0.000 1.114 295 M CB -1.113 31.050 32.600 -0.728 0.000 1.387 295 M HN 0.375 nan 8.290 nan 0.000 0.420 296 K N 0.855 121.175 120.400 -0.134 0.000 2.032 296 K HA -0.182 4.142 4.320 0.008 0.000 0.209 296 K C 1.711 178.278 176.600 -0.056 0.000 1.048 296 K CA 1.599 57.850 56.287 -0.059 0.000 0.927 296 K CB 0.042 32.511 32.500 -0.052 0.000 0.712 296 K HN 0.378 nan 8.250 nan 0.000 0.441 297 E N 0.403 120.558 120.200 -0.076 0.000 2.106 297 E HA -0.185 4.170 4.350 0.008 0.000 0.192 297 E C 2.033 178.615 176.600 -0.031 0.000 0.984 297 E CA 0.868 57.237 56.400 -0.052 0.000 0.806 297 E CB -0.079 29.588 29.700 -0.055 0.000 0.750 297 E HN 0.206 nan 8.360 nan 0.000 0.458 298 L N 1.262 122.460 121.223 -0.042 0.000 2.046 298 L HA -0.166 4.179 4.340 0.008 0.000 0.208 298 L C 2.067 178.949 176.870 0.021 0.000 1.077 298 L CA 1.495 56.345 54.840 0.016 0.000 0.747 298 L CB -0.236 41.818 42.059 -0.009 0.000 0.896 298 L HN 0.097 nan 8.230 nan 0.000 0.432 299 I N -1.204 119.366 120.570 0.000 0.000 2.286 299 I HA -0.317 3.858 4.170 0.008 0.000 0.248 299 I C 2.195 178.272 176.117 -0.068 0.000 1.115 299 I CA 1.627 62.922 61.300 -0.009 0.000 1.392 299 I CB -0.686 37.334 38.000 0.034 0.000 1.065 299 I HN 0.271 nan 8.210 nan 0.000 0.418 300 T N 1.328 115.849 114.554 -0.056 0.000 2.720 300 T HA -0.142 4.213 4.350 0.008 0.000 0.268 300 T C 1.919 176.546 174.700 -0.121 0.000 1.037 300 T CA 1.322 63.375 62.100 -0.078 0.000 1.144 300 T CB -0.279 68.554 68.868 -0.057 0.000 0.864 300 T HN 0.263 nan 8.240 nan 0.000 0.444 301 L N 0.585 121.761 121.223 -0.078 0.000 2.093 301 L HA -0.015 4.330 4.340 0.008 0.000 0.208 301 L C 3.060 179.763 176.870 -0.278 0.000 1.085 301 L CA 1.029 55.841 54.840 -0.045 0.000 0.755 301 L CB -0.697 41.481 42.059 0.198 0.000 0.904 301 L HN 0.232 nan 8.230 nan 0.000 0.435 302 A N 0.387 122.885 122.820 -0.536 0.000 1.902 302 A HA -0.223 4.102 4.320 0.008 0.000 0.217 302 A C 2.341 179.555 177.584 -0.618 0.000 1.181 302 A CA 1.711 53.036 52.037 -1.185 0.000 0.623 302 A CB -0.333 18.264 19.000 -0.672 0.000 0.818 302 A HN 0.309 nan 8.150 nan 0.000 0.443 303 K N -1.036 119.166 120.400 -0.329 0.000 2.057 303 K HA -0.141 4.184 4.320 0.008 0.000 0.206 303 K C 2.197 178.676 176.600 -0.200 0.000 1.050 303 K CA 1.271 57.434 56.287 -0.206 0.000 0.935 303 K CB -0.519 31.902 32.500 -0.131 0.000 0.715 303 K HN 0.609 nan 8.250 nan 0.000 0.439 304 C N 0.829 119.974 119.300 -0.258 0.000 2.462 304 C HA -0.093 4.372 4.460 0.008 0.000 0.278 304 C C 2.389 177.211 174.990 -0.279 0.000 1.253 304 C CA 0.771 59.602 59.018 -0.311 0.000 1.713 304 C CB -0.781 26.678 27.740 -0.468 0.000 2.049 304 C HN 0.445 nan 8.230 nan 0.000 0.477 305 H N 0.193 119.226 119.070 -0.063 0.000 2.553 305 H HA 0.205 4.766 4.556 0.008 0.000 0.265 305 H C 0.274 175.623 175.328 0.036 0.000 0.964 305 H CA 0.781 56.855 56.048 0.042 0.000 1.156 305 H CB -0.308 29.587 29.762 0.222 0.000 1.411 305 H HN 0.653 nan 8.280 nan 0.000 0.558 306 E N 0.167 120.356 120.200 -0.018 0.000 2.484 306 E HA -0.184 4.171 4.350 0.008 0.000 0.181 306 E C -1.072 175.589 176.600 0.101 0.000 1.458 306 E CA 0.345 56.735 56.400 -0.017 0.000 0.667 306 E CB -1.942 27.775 29.700 0.029 0.000 1.125 306 E HN 0.357 nan 8.360 nan 0.000 0.384 307 F N -1.658 118.329 119.950 0.061 0.000 2.626 307 F HA 0.732 5.264 4.527 0.008 0.000 0.311 307 F C -0.890 174.946 175.800 0.061 0.000 1.088 307 F CA -1.655 56.375 58.000 0.050 0.000 0.949 307 F CB 0.689 39.721 39.000 0.053 0.000 1.322 307 F HN -0.110 nan 8.300 nan 0.000 0.461 308 L N 2.298 123.706 121.223 0.308 0.000 2.399 308 L HA 0.531 4.876 4.340 0.008 0.000 0.265 308 L C -0.206 176.887 176.870 0.371 0.000 1.089 308 L CA -0.506 54.471 54.840 0.229 0.000 0.802 308 L CB 1.204 43.344 42.059 0.135 0.000 1.180 308 L HN 0.585 nan 8.230 nan 0.000 0.454 309 I N 2.045 122.803 120.570 0.313 0.000 2.354 309 I HA 0.259 4.434 4.170 0.008 0.000 0.292 309 I C -1.082 175.263 176.117 0.380 0.000 0.989 309 I CA -0.375 61.155 61.300 0.383 0.000 1.188 309 I CB 1.259 39.511 38.000 0.419 0.000 1.342 309 I HN 0.297 nan 8.210 nan 0.000 0.457 310 F N 6.961 127.012 119.950 0.168 0.000 2.445 310 F HA 0.467 4.998 4.527 0.007 0.000 0.348 310 F C -0.152 175.712 175.800 0.106 0.000 1.125 310 F CA -1.402 56.650 58.000 0.086 0.000 0.983 310 F CB 1.126 40.142 39.000 0.027 0.000 1.198 310 F HN 0.390 nan 8.300 nan 0.000 0.436 311 E N 3.840 124.178 120.200 0.230 0.000 2.289 311 E HA 0.147 4.502 4.350 0.008 0.000 0.278 311 E C 0.461 176.876 176.600 -0.309 0.000 1.032 311 E CA 0.161 56.571 56.400 0.017 0.000 0.854 311 E CB 0.998 30.734 29.700 0.059 0.000 1.046 311 E HN 0.693 nan 8.360 nan 0.000 0.409 312 N N 3.708 122.122 118.700 -0.477 0.000 2.331 312 N HA -0.138 4.607 4.740 0.008 0.000 0.180 312 N C 0.195 175.435 175.510 -0.449 0.000 1.019 312 N CA 0.350 53.007 53.050 -0.654 0.000 0.881 312 N CB 0.038 38.023 38.487 -0.836 0.000 0.972 312 N HN 0.462 nan 8.380 nan 0.000 0.435 313 R N 1.417 121.683 120.500 -0.391 0.000 2.501 313 R HA -0.079 4.266 4.340 0.008 0.000 0.319 313 R C -0.726 175.295 176.300 -0.465 0.000 0.913 313 R CA 0.510 56.338 56.100 -0.452 0.000 1.104 313 R CB 0.103 30.023 30.300 -0.634 0.000 0.901 313 R HN 0.157 nan 8.270 nan 0.000 0.407 314 K N 6.019 126.244 120.400 -0.291 0.000 2.184 314 K HA 0.084 4.409 4.320 0.008 0.000 0.259 314 K C -0.712 175.866 176.600 -0.036 0.000 1.119 314 K CA -0.248 55.945 56.287 -0.157 0.000 0.991 314 K CB 0.237 32.675 32.500 -0.103 0.000 1.522 314 K HN 0.370 nan 8.250 nan 0.000 0.405 315 F N 1.600 121.548 119.950 -0.004 0.000 2.623 315 F HA -0.102 4.429 4.527 0.007 0.000 0.383 315 F C 1.121 176.974 175.800 0.089 0.000 1.077 315 F CA 0.449 58.462 58.000 0.022 0.000 1.268 315 F CB 0.488 39.463 39.000 -0.042 0.000 1.053 315 F HN 0.481 nan 8.300 nan 0.000 0.571 316 A N 2.836 125.814 122.820 0.263 0.000 3.455 316 A HA 0.353 4.677 4.320 0.008 0.000 0.225 316 A C -0.884 176.777 177.584 0.129 0.000 1.052 316 A CA -0.479 51.680 52.037 0.203 0.000 1.005 316 A CB -0.101 19.015 19.000 0.193 0.000 1.318 316 A HN 0.624 nan 8.150 nan 0.000 0.639 317 D N 0.029 120.505 120.400 0.126 0.000 2.652 317 D HA 0.487 5.132 4.640 0.008 0.000 0.285 317 D C 0.167 176.506 176.300 0.064 0.000 1.173 317 D CA -0.340 53.713 54.000 0.088 0.000 0.981 317 D CB 1.805 42.666 40.800 0.102 0.000 1.440 317 D HN 0.520 nan 8.370 nan 0.000 0.485 318 I N -1.348 119.249 120.570 0.046 0.000 3.060 318 I HA 0.355 4.530 4.170 0.008 0.000 0.285 318 I C 1.496 177.626 176.117 0.021 0.000 1.190 318 I CA -0.155 61.161 61.300 0.027 0.000 1.363 318 I CB 0.461 38.474 38.000 0.021 0.000 1.396 318 I HN 0.397 nan 8.210 nan 0.000 0.607 319 G N 2.526 111.328 108.800 0.003 0.000 2.446 319 G HA2 -0.319 3.646 3.960 0.008 0.000 0.217 319 G HA3 -0.319 3.646 3.960 0.008 0.000 0.217 319 G C 1.332 176.228 174.900 -0.007 0.000 1.168 319 G CA 1.100 46.192 45.100 -0.014 0.000 0.771 319 G HN 0.936 nan 8.290 nan 0.000 0.551 320 N N -0.061 118.640 118.700 0.002 0.000 2.223 320 N HA -0.115 4.630 4.740 0.008 0.000 0.185 320 N C 2.071 177.594 175.510 0.020 0.000 1.016 320 N CA 1.684 54.738 53.050 0.006 0.000 0.863 320 N CB -0.050 38.441 38.487 0.008 0.000 0.983 320 N HN 0.253 nan 8.380 nan 0.000 0.429 321 T N 0.805 115.379 114.554 0.033 0.000 2.770 321 T HA -0.074 4.281 4.350 0.008 0.000 0.263 321 T C 2.069 176.819 174.700 0.082 0.000 1.039 321 T CA 1.393 63.527 62.100 0.056 0.000 1.142 321 T CB -0.284 68.621 68.868 0.062 0.000 0.868 321 T HN 0.318 nan 8.240 nan 0.000 0.435 322 V N 0.898 120.858 119.914 0.076 0.000 2.490 322 V HA -0.104 4.021 4.120 0.008 0.000 0.250 322 V C 2.301 178.405 176.094 0.018 0.000 1.061 322 V CA 1.799 64.150 62.300 0.084 0.000 1.064 322 V CB -0.835 30.998 31.823 0.018 0.000 0.670 322 V HN 0.347 nan 8.190 nan 0.000 0.461 323 K N 0.877 121.282 120.400 0.008 0.000 2.044 323 K HA -0.262 4.063 4.320 0.008 0.000 0.210 323 K C 2.298 178.929 176.600 0.052 0.000 1.049 323 K CA 2.409 58.707 56.287 0.019 0.000 0.927 323 K CB -0.202 32.294 32.500 -0.006 0.000 0.713 323 K HN 0.593 nan 8.250 nan 0.000 0.443 324 K N 0.205 120.640 120.400 0.059 0.000 2.103 324 K HA -0.124 4.201 4.320 0.008 0.000 0.204 324 K C 2.305 178.977 176.600 0.120 0.000 1.052 324 K CA 1.428 57.754 56.287 0.065 0.000 0.945 324 K CB -0.045 32.486 32.500 0.051 0.000 0.722 324 K HN 0.264 nan 8.250 nan 0.000 0.443 325 Q N -0.348 119.563 119.800 0.185 0.000 2.181 325 Q HA -0.206 4.139 4.340 0.008 0.000 0.205 325 Q C 1.825 178.081 176.000 0.427 0.000 0.980 325 Q CA 1.420 57.405 55.803 0.303 0.000 0.862 325 Q CB -0.149 28.841 28.738 0.420 0.000 0.905 325 Q HN 0.338 nan 8.270 nan 0.000 0.429 326 Y N 1.181 121.564 120.300 0.138 0.000 2.206 326 Y HA -0.096 4.460 4.550 0.010 0.000 0.292 326 Y C 2.035 177.948 175.900 0.022 0.000 1.123 326 Y CA 1.463 59.581 58.100 0.031 0.000 1.142 326 Y CB -0.063 38.219 38.460 -0.297 0.000 1.006 326 Y HN 0.073 nan 8.280 nan 0.000 0.518 327 E N -0.318 119.858 120.200 -0.042 0.000 2.158 327 E HA 0.108 4.463 4.350 0.008 0.000 0.191 327 E C 1.237 177.826 176.600 -0.019 0.000 0.982 327 E CA 0.693 57.011 56.400 -0.136 0.000 0.823 327 E CB -0.200 29.431 29.700 -0.115 0.000 0.766 327 E HN 0.462 nan 8.360 nan 0.000 0.468 328 G N -0.827 108.002 108.800 0.047 0.000 3.122 328 G HA2 0.507 4.472 3.960 0.008 0.000 0.180 328 G HA3 0.507 4.472 3.960 0.008 0.000 0.180 328 G C 0.270 175.212 174.900 0.070 0.000 1.279 328 G CA -0.208 44.924 45.100 0.053 0.000 0.987 328 G HN 0.481 nan 8.290 nan 0.000 0.589 329 G N -0.704 108.114 108.800 0.031 0.000 2.641 329 G HA2 -0.162 3.803 3.960 0.008 0.000 0.254 329 G HA3 -0.162 3.803 3.960 0.008 0.000 0.254 329 G C 1.218 176.100 174.900 -0.030 0.000 1.315 329 G CA 0.961 46.046 45.100 -0.024 0.000 0.907 329 G HN 1.650 nan 8.290 nan 0.000 0.572 330 I N -3.269 117.204 120.570 -0.163 0.000 2.394 330 I HA 0.114 4.289 4.170 0.008 0.000 0.251 330 I C 2.386 178.534 176.117 0.052 0.000 1.136 330 I CA 1.939 63.172 61.300 -0.111 0.000 1.425 330 I CB -0.371 37.485 38.000 -0.239 0.000 1.079 330 I HN 0.288 nan 8.210 nan 0.000 0.425 331 F N 1.709 121.668 119.950 0.015 0.000 2.293 331 F HA 0.155 4.686 4.527 0.008 0.000 0.297 331 F C 1.179 177.215 175.800 0.395 0.000 1.089 331 F CA -0.062 57.950 58.000 0.019 0.000 1.377 331 F CB -0.774 38.159 39.000 -0.112 0.000 1.051 331 F HN 0.023 nan 8.300 nan 0.000 0.511 332 K N 0.445 121.075 120.400 0.383 0.000 3.311 332 K HA -0.247 4.078 4.320 0.008 0.000 0.270 332 K C 0.975 177.626 176.600 0.085 0.000 0.927 332 K CA 0.144 56.573 56.287 0.237 0.000 0.706 332 K CB -1.860 30.793 32.500 0.255 0.000 1.418 332 K HN 0.339 nan 8.250 nan 0.000 0.459 333 I N 0.166 120.732 120.570 -0.007 0.000 2.194 333 I HA -0.352 3.823 4.170 0.008 0.000 0.246 333 I C 2.510 178.219 176.117 -0.681 0.000 1.093 333 I CA 1.844 62.833 61.300 -0.519 0.000 1.355 333 I CB -0.262 37.707 38.000 -0.051 0.000 1.046 333 I HN 0.597 nan 8.210 nan 0.000 0.413 334 A N 0.434 122.993 122.820 -0.434 0.000 2.070 334 A HA -0.200 4.125 4.320 0.008 0.000 0.220 334 A C 2.439 179.842 177.584 -0.303 0.000 1.159 334 A CA 1.873 53.576 52.037 -0.556 0.000 0.656 334 A CB -0.698 17.664 19.000 -1.062 0.000 0.800 334 A HN 0.557 nan 8.150 nan 0.000 0.453 335 S N -0.915 114.650 115.700 -0.225 0.000 2.453 335 S HA -0.104 4.371 4.470 0.008 0.000 0.231 335 S C 1.555 176.224 174.600 0.115 0.000 1.005 335 S CA 0.994 59.184 58.200 -0.017 0.000 0.949 335 S CB -0.561 62.706 63.200 0.111 0.000 0.774 335 S HN 0.994 nan 8.310 nan 0.000 0.510 336 W N 0.050 121.419 121.300 0.114 0.000 2.661 336 W HA 0.660 5.325 4.660 0.008 0.000 0.288 336 W C 0.050 176.654 176.519 0.141 0.000 1.014 336 W CA -0.277 57.139 57.345 0.119 0.000 1.396 336 W CB -0.039 29.500 29.460 0.132 0.000 0.963 336 W HN 0.321 nan 8.180 nan 0.000 0.584 337 A N 2.608 125.344 122.820 -0.141 0.000 2.289 337 A HA 0.279 4.604 4.320 0.008 0.000 0.298 337 A C 0.941 178.586 177.584 0.101 0.000 1.208 337 A CA -0.140 51.908 52.037 0.018 0.000 0.845 337 A CB 0.656 19.485 19.000 -0.285 0.000 1.125 337 A HN 0.117 nan 8.150 nan 0.000 0.517 338 D N 1.489 121.983 120.400 0.158 0.000 2.117 338 D HA -0.023 4.622 4.640 0.008 0.000 0.198 338 D C 0.248 176.576 176.300 0.047 0.000 0.982 338 D CA 1.498 55.562 54.000 0.107 0.000 0.828 338 D CB 0.139 40.999 40.800 0.101 0.000 0.967 338 D HN 0.486 nan 8.370 nan 0.000 0.464 339 L N 0.525 121.783 121.223 0.059 0.000 2.401 339 L HA 0.387 4.732 4.340 0.008 0.000 0.266 339 L C -0.355 176.574 176.870 0.099 0.000 0.991 339 L CA -0.940 53.856 54.840 -0.073 0.000 0.818 339 L CB 2.724 44.611 42.059 -0.287 0.000 1.321 339 L HN -0.230 nan 8.230 nan 0.000 0.413 340 V N -0.589 119.302 119.914 -0.038 0.000 3.074 340 V HA 0.663 4.788 4.120 0.008 0.000 0.314 340 V C -0.937 175.182 176.094 0.041 0.000 1.117 340 V CA -0.814 61.545 62.300 0.099 0.000 1.014 340 V CB 1.951 33.716 31.823 -0.097 0.000 1.057 340 V HN 0.954 nan 8.190 nan 0.000 0.438 341 N N 0.814 119.651 118.700 0.229 0.000 2.240 341 N HA 0.851 5.596 4.740 0.008 0.000 0.302 341 N C -0.818 174.748 175.510 0.093 0.000 1.106 341 N CA -0.640 52.465 53.050 0.092 0.000 0.778 341 N CB 2.621 41.213 38.487 0.174 0.000 1.431 341 N HN 1.199 nan 8.380 nan 0.000 0.479 342 A N 1.111 123.921 122.820 -0.016 0.000 2.414 342 A HA 0.414 4.739 4.320 0.008 0.000 0.306 342 A C -1.073 176.488 177.584 -0.038 0.000 1.054 342 A CA -0.727 51.328 52.037 0.029 0.000 0.724 342 A CB 1.025 20.027 19.000 0.004 0.000 1.267 342 A HN 0.785 nan 8.150 nan 0.000 0.418 343 H N 1.006 120.132 119.070 0.093 0.000 2.615 343 H HA 0.255 4.815 4.556 0.008 0.000 0.363 343 H C 1.260 176.624 175.328 0.061 0.000 1.148 343 H CA 0.895 57.005 56.048 0.103 0.000 1.401 343 H CB 1.734 31.567 29.762 0.120 0.000 1.461 343 H HN 0.592 nan 8.280 nan 0.000 0.588 344 V N 0.513 120.540 119.914 0.187 0.000 3.647 344 V HA 0.002 4.127 4.120 0.008 0.000 0.279 344 V C 1.988 178.046 176.094 -0.061 0.000 1.314 344 V CA 0.263 62.560 62.300 -0.005 0.000 1.125 344 V CB -0.341 31.401 31.823 -0.135 0.000 0.907 344 V HN 0.458 nan 8.190 nan 0.000 0.434 345 V N 2.410 122.361 119.914 0.062 0.000 2.453 345 V HA -0.102 4.023 4.120 0.008 0.000 0.252 345 V C 0.437 176.548 176.094 0.029 0.000 1.068 345 V CA 2.952 65.294 62.300 0.070 0.000 1.070 345 V CB -0.997 30.938 31.823 0.186 0.000 0.664 345 V HN 0.646 nan 8.190 nan 0.000 0.461 346 P HA 0.261 nan 4.420 nan 0.000 0.242 346 P C 0.650 177.949 177.300 -0.002 0.000 1.197 346 P CA 1.188 64.300 63.100 0.021 0.000 0.765 346 P CB -0.474 31.245 31.700 0.033 0.000 0.936 347 G N 0.110 108.896 108.800 -0.023 0.000 2.728 347 G HA2 -0.191 3.774 3.960 0.008 0.000 0.294 347 G HA3 -0.191 3.774 3.960 0.008 0.000 0.294 347 G C 0.891 175.767 174.900 -0.040 0.000 1.342 347 G CA -0.043 45.038 45.100 -0.032 0.000 0.866 347 G HN 0.218 nan 8.290 nan 0.000 0.534 348 S N -0.627 115.050 115.700 -0.038 0.000 2.515 348 S HA 0.179 4.653 4.470 0.008 0.000 0.231 348 S C 2.561 177.094 174.600 -0.112 0.000 0.987 348 S CA 1.457 59.606 58.200 -0.086 0.000 0.936 348 S CB -0.197 63.001 63.200 -0.003 0.000 0.766 348 S HN 2.232 nan 8.310 nan 0.000 0.528 349 G N 1.656 110.424 108.800 -0.052 0.000 2.507 349 G HA2 -0.225 3.740 3.960 0.008 0.000 0.221 349 G HA3 -0.225 3.740 3.960 0.008 0.000 0.221 349 G C 1.404 176.265 174.900 -0.065 0.000 1.119 349 G CA 0.956 46.028 45.100 -0.047 0.000 0.751 349 G HN 0.500 nan 8.290 nan 0.000 0.574 350 V N 0.256 120.134 119.914 -0.060 0.000 2.407 350 V HA -0.163 3.962 4.120 0.008 0.000 0.248 350 V C 2.952 178.986 176.094 -0.100 0.000 1.055 350 V CA 2.066 64.334 62.300 -0.053 0.000 1.049 350 V CB -0.144 31.674 31.823 -0.009 0.000 0.662 350 V HN 0.236 nan 8.190 nan 0.000 0.455 351 V N -0.140 119.686 119.914 -0.148 0.000 2.379 351 V HA -0.198 3.927 4.120 0.008 0.000 0.245 351 V C 2.447 178.437 176.094 -0.174 0.000 1.044 351 V CA 2.213 64.410 62.300 -0.171 0.000 1.036 351 V CB -0.749 30.860 31.823 -0.357 0.000 0.664 351 V HN 0.527 nan 8.190 nan 0.000 0.453 352 K N 0.602 120.886 120.400 -0.193 0.000 2.063 352 K HA -0.116 4.209 4.320 0.008 0.000 0.208 352 K C 2.256 178.782 176.600 -0.124 0.000 1.048 352 K CA 1.558 57.772 56.287 -0.123 0.000 0.928 352 K CB -0.641 31.825 32.500 -0.058 0.000 0.713 352 K HN 0.546 nan 8.250 nan 0.000 0.442 353 G N 1.407 110.143 108.800 -0.106 0.000 2.402 353 G HA2 -0.199 3.766 3.960 0.008 0.000 0.216 353 G HA3 -0.199 3.766 3.960 0.008 0.000 0.216 353 G C 1.502 176.333 174.900 -0.116 0.000 1.162 353 G CA 0.451 45.497 45.100 -0.091 0.000 0.777 353 G HN 0.075 nan 8.290 nan 0.000 0.539 354 L N -0.108 121.022 121.223 -0.156 0.000 2.093 354 L HA -0.091 4.254 4.340 0.008 0.000 0.208 354 L C 2.957 179.640 176.870 -0.313 0.000 1.085 354 L CA 1.370 56.118 54.840 -0.153 0.000 0.755 354 L CB -0.441 41.489 42.059 -0.215 0.000 0.904 354 L HN 0.311 nan 8.230 nan 0.000 0.435 355 Q N 0.469 119.898 119.800 -0.620 0.000 2.135 355 Q HA -0.252 4.093 4.340 0.008 0.000 0.204 355 Q C 1.959 177.635 176.000 -0.540 0.000 0.981 355 Q CA 1.663 56.808 55.803 -1.097 0.000 0.856 355 Q CB 0.048 28.397 28.738 -0.649 0.000 0.902 355 Q HN 0.512 nan 8.270 nan 0.000 0.425 356 E N -0.742 119.289 120.200 -0.281 0.000 2.209 356 E HA -0.168 4.187 4.350 0.008 0.000 0.196 356 E C 1.879 178.391 176.600 -0.148 0.000 0.993 356 E CA 1.323 57.623 56.400 -0.167 0.000 0.819 356 E CB 0.218 29.855 29.700 -0.105 0.000 0.745 356 E HN 0.256 nan 8.360 nan 0.000 0.477 357 V N -0.189 119.635 119.914 -0.149 0.000 2.492 357 V HA -0.013 4.112 4.120 0.008 0.000 0.241 357 V C 2.219 178.221 176.094 -0.155 0.000 1.041 357 V CA 1.674 63.878 62.300 -0.160 0.000 1.057 357 V CB -0.252 31.443 31.823 -0.213 0.000 0.711 357 V HN 0.330 nan 8.190 nan 0.000 0.468 358 G N -0.452 108.297 108.800 -0.085 0.000 2.551 358 G HA2 -0.115 3.850 3.960 0.008 0.000 0.216 358 G HA3 -0.115 3.850 3.960 0.008 0.000 0.216 358 G C 1.523 176.485 174.900 0.103 0.000 1.137 358 G CA 0.571 45.743 45.100 0.121 0.000 0.798 358 G HN 0.356 nan 8.290 nan 0.000 0.536 359 L N 1.823 122.980 121.223 -0.110 0.000 1.990 359 L HA -0.016 4.329 4.340 0.008 0.000 0.213 359 L C 0.307 177.237 176.870 0.099 0.000 1.072 359 L CA 2.102 56.948 54.840 0.009 0.000 0.755 359 L CB -0.712 41.297 42.059 -0.084 0.000 0.889 359 L HN 0.115 nan 8.230 nan 0.000 0.432 360 P HA -0.149 nan 4.420 nan 0.000 0.221 360 P C 1.741 179.125 177.300 0.141 0.000 1.150 360 P CA 1.385 64.541 63.100 0.093 0.000 0.800 360 P CB -0.034 31.680 31.700 0.024 0.000 0.787 361 L N -1.642 119.656 121.223 0.124 0.000 2.599 361 L HA 0.109 4.454 4.340 0.008 0.000 0.230 361 L C 0.666 177.690 176.870 0.256 0.000 1.141 361 L CA 0.186 55.100 54.840 0.123 0.000 0.877 361 L CB -1.230 40.858 42.059 0.048 0.000 1.009 361 L HN 0.164 nan 8.230 nan 0.000 0.447 362 H N -0.326 118.819 119.070 0.125 0.000 2.839 362 H HA -0.124 4.438 4.556 0.009 0.000 0.298 362 H C 0.206 175.681 175.328 0.246 0.000 1.224 362 H CA -0.318 55.841 56.048 0.185 0.000 1.144 362 H CB -0.542 29.285 29.762 0.109 0.000 1.372 362 H HN 0.280 nan 8.280 nan 0.000 0.408 363 R N 0.415 121.113 120.500 0.331 0.000 2.543 363 R HA 0.596 4.941 4.340 0.008 0.000 0.268 363 R C 0.955 177.281 176.300 0.043 0.000 1.067 363 R CA 0.193 56.434 56.100 0.236 0.000 1.142 363 R CB 1.014 31.526 30.300 0.354 0.000 1.110 363 R HN 0.318 nan 8.270 nan 0.000 0.549 364 G N -1.151 107.462 108.800 -0.311 0.000 2.630 364 G HA2 0.516 4.481 3.960 0.008 0.000 0.296 364 G HA3 0.516 4.481 3.960 0.008 0.000 0.296 364 G C -1.374 172.994 174.900 -0.886 0.000 1.285 364 G CA -0.354 44.254 45.100 -0.819 0.000 0.958 364 G HN 0.603 nan 8.290 nan 0.000 0.479 365 C N 0.245 118.890 119.300 -1.091 0.000 2.712 365 C HA 0.827 5.292 4.460 0.008 0.000 0.308 365 C C -0.614 174.015 174.990 -0.602 0.000 1.201 365 C CA -0.717 57.805 59.018 -0.827 0.000 1.554 365 C CB 0.167 27.287 27.740 -1.032 0.000 2.117 365 C HN 0.627 nan 8.230 nan 0.000 0.480 366 L N 4.790 125.727 121.223 -0.475 0.000 2.334 366 L HA 0.614 4.959 4.340 0.008 0.000 0.276 366 L C -0.808 175.882 176.870 -0.299 0.000 1.014 366 L CA -0.691 53.890 54.840 -0.432 0.000 0.815 366 L CB 1.383 43.194 42.059 -0.414 0.000 1.268 366 L HN 0.412 nan 8.230 nan 0.000 0.428 367 L N 3.445 124.487 121.223 -0.303 0.000 2.309 367 L HA 0.423 4.768 4.340 0.008 0.000 0.282 367 L C -0.037 176.861 176.870 0.047 0.000 1.036 367 L CA -0.067 54.703 54.840 -0.116 0.000 0.806 367 L CB 1.502 43.501 42.059 -0.100 0.000 1.220 367 L HN 0.376 nan 8.230 nan 0.000 0.429 368 I N 3.618 124.212 120.570 0.039 0.000 2.311 368 I HA 0.115 4.290 4.170 0.008 0.000 0.297 368 I C 1.127 177.375 176.117 0.218 0.000 1.131 368 I CA 0.071 61.420 61.300 0.083 0.000 1.289 368 I CB 0.699 38.648 38.000 -0.085 0.000 1.446 368 I HN 0.816 nan 8.210 nan 0.000 0.524 369 A N 5.545 128.494 122.820 0.215 0.000 1.984 369 A HA 0.160 4.484 4.320 0.008 0.000 0.214 369 A C 0.763 178.445 177.584 0.163 0.000 1.173 369 A CA 0.793 52.940 52.037 0.183 0.000 0.673 369 A CB 0.170 19.180 19.000 0.016 0.000 0.830 369 A HN 0.667 nan 8.150 nan 0.000 0.453 370 E N -1.427 118.841 120.200 0.113 0.000 2.383 370 E HA 0.628 4.983 4.350 0.008 0.000 0.275 370 E C -1.376 175.258 176.600 0.057 0.000 0.918 370 E CA -0.547 55.890 56.400 0.061 0.000 0.764 370 E CB 1.939 31.658 29.700 0.032 0.000 1.252 370 E HN 0.252 nan 8.360 nan 0.000 0.449 371 M N 0.787 120.399 119.600 0.021 0.000 2.662 371 M HA 0.227 4.712 4.480 0.008 0.000 0.310 371 M C 0.742 177.039 176.300 -0.005 0.000 1.204 371 M CA -0.598 54.714 55.300 0.020 0.000 0.891 371 M CB 2.045 34.658 32.600 0.022 0.000 1.732 371 M HN 0.637 nan 8.290 nan 0.000 0.467 372 S N -0.929 114.763 115.700 -0.012 0.000 2.527 372 S HA 0.045 4.520 4.470 0.008 0.000 0.222 372 S C 0.629 175.187 174.600 -0.070 0.000 0.985 372 S CA -0.089 58.087 58.200 -0.038 0.000 0.921 372 S CB -0.417 62.754 63.200 -0.049 0.000 0.772 372 S HN 0.718 nan 8.310 nan 0.000 0.529 373 S N 1.624 117.287 115.700 -0.063 0.000 2.610 373 S HA 0.455 4.930 4.470 0.008 0.000 0.273 373 S C -0.088 174.474 174.600 -0.063 0.000 1.274 373 S CA -0.699 57.457 58.200 -0.074 0.000 1.023 373 S CB 0.628 63.792 63.200 -0.059 0.000 0.962 373 S HN 0.229 nan 8.310 nan 0.000 0.523 374 T N 2.064 116.580 114.554 -0.063 0.000 2.867 374 T HA 0.466 4.821 4.350 0.008 0.000 0.297 374 T C 1.439 176.110 174.700 -0.049 0.000 0.989 374 T CA 0.718 62.787 62.100 -0.051 0.000 1.159 374 T CB -0.007 68.834 68.868 -0.046 0.000 0.928 374 T HN 1.569 nan 8.240 nan 0.000 0.538 375 G N 2.641 111.412 108.800 -0.047 0.000 2.157 375 G HA2 -0.279 3.686 3.960 0.008 0.000 0.248 375 G HA3 -0.279 3.686 3.960 0.008 0.000 0.248 375 G C 0.408 175.268 174.900 -0.066 0.000 0.979 375 G CA 0.114 45.184 45.100 -0.050 0.000 0.650 375 G HN 1.047 nan 8.290 nan 0.000 0.529 376 S N -0.282 115.375 115.700 -0.071 0.000 2.563 376 S HA 0.287 4.762 4.470 0.008 0.000 0.294 376 S C 1.657 176.181 174.600 -0.128 0.000 1.279 376 S CA 0.295 58.437 58.200 -0.097 0.000 1.069 376 S CB 0.235 63.385 63.200 -0.082 0.000 0.828 376 S HN 0.559 nan 8.310 nan 0.000 0.497 377 L N 3.905 125.013 121.223 -0.192 0.000 2.592 377 L HA 0.246 4.591 4.340 0.008 0.000 0.227 377 L C 1.518 178.130 176.870 -0.431 0.000 1.127 377 L CA 0.059 54.754 54.840 -0.242 0.000 0.884 377 L CB -0.431 41.494 42.059 -0.224 0.000 1.065 377 L HN 0.772 nan 8.230 nan 0.000 0.457 378 A N 1.202 123.750 122.820 -0.455 0.000 3.091 378 A HA 0.399 4.724 4.320 0.008 0.000 0.264 378 A C 0.558 178.062 177.584 -0.133 0.000 1.673 378 A CA -0.063 51.657 52.037 -0.528 0.000 1.362 378 A CB -0.875 17.960 19.000 -0.276 0.000 1.137 378 A HN 0.326 nan 8.150 nan 0.000 0.617 379 T N -3.357 111.150 114.554 -0.079 0.000 2.887 379 T HA 0.777 5.131 4.350 0.008 0.000 0.292 379 T C 0.740 175.475 174.700 0.058 0.000 1.087 379 T CA 0.202 62.301 62.100 -0.001 0.000 1.009 379 T CB 1.351 70.202 68.868 -0.029 0.000 1.203 379 T HN 2.009 nan 8.240 nan 0.000 0.518 380 G N 1.665 110.489 108.800 0.040 0.000 2.591 380 G HA2 -0.313 3.652 3.960 0.008 0.000 0.298 380 G HA3 -0.313 3.652 3.960 0.008 0.000 0.298 380 G C 0.463 175.401 174.900 0.062 0.000 1.195 380 G CA 0.776 45.901 45.100 0.042 0.000 0.989 380 G HN 0.807 nan 8.290 nan 0.000 0.551 381 D N -0.635 119.805 120.400 0.068 0.000 2.218 381 D HA -0.005 4.640 4.640 0.008 0.000 0.204 381 D C 1.849 178.202 176.300 0.088 0.000 0.976 381 D CA 1.638 55.674 54.000 0.060 0.000 0.853 381 D CB -0.206 40.622 40.800 0.047 0.000 0.939 381 D HN 0.424 nan 8.370 nan 0.000 0.481 382 Y N 1.657 121.958 120.300 0.001 0.000 2.114 382 Y HA -0.253 4.296 4.550 -0.002 0.000 0.284 382 Y C 2.351 178.255 175.900 0.006 0.000 1.143 382 Y CA 1.855 59.960 58.100 0.008 0.000 1.135 382 Y CB -0.508 37.959 38.460 0.010 0.000 0.980 382 Y HN -0.097 nan 8.280 nan 0.000 0.499 383 T N 0.651 115.364 114.554 0.266 0.000 2.684 383 T HA -0.198 4.157 4.350 0.008 0.000 0.267 383 T C 1.921 176.627 174.700 0.011 0.000 1.036 383 T CA 1.813 63.991 62.100 0.130 0.000 1.148 383 T CB -0.273 68.635 68.868 0.067 0.000 0.863 383 T HN 0.317 nan 8.240 nan 0.000 0.436 384 R N 0.901 121.405 120.500 0.007 0.000 2.105 384 R HA -0.041 4.303 4.340 0.008 0.000 0.239 384 R C 2.808 179.094 176.300 -0.023 0.000 1.135 384 R CA 1.326 57.416 56.100 -0.016 0.000 0.967 384 R CB -0.502 29.796 30.300 -0.003 0.000 0.861 384 R HN 0.391 nan 8.270 nan 0.000 0.442 385 A N 1.182 123.977 122.820 -0.042 0.000 1.902 385 A HA -0.113 4.212 4.320 0.008 0.000 0.217 385 A C 2.383 179.930 177.584 -0.062 0.000 1.181 385 A CA 1.637 53.631 52.037 -0.070 0.000 0.623 385 A CB -0.624 18.290 19.000 -0.143 0.000 0.818 385 A HN 0.401 nan 8.150 nan 0.000 0.443 386 A N -0.536 122.241 122.820 -0.072 0.000 1.908 386 A HA -0.032 4.293 4.320 0.008 0.000 0.218 386 A C 2.235 179.893 177.584 0.122 0.000 1.181 386 A CA 1.898 53.944 52.037 0.016 0.000 0.627 386 A CB -0.931 18.111 19.000 0.071 0.000 0.818 386 A HN 0.402 nan 8.150 nan 0.000 0.445 387 V N -0.189 119.746 119.914 0.034 0.000 2.307 387 V HA -0.247 3.878 4.120 0.008 0.000 0.245 387 V C 2.627 178.771 176.094 0.082 0.000 1.045 387 V CA 2.150 64.471 62.300 0.035 0.000 1.024 387 V CB -0.800 30.939 31.823 -0.140 0.000 0.651 387 V HN 0.511 nan 8.190 nan 0.000 0.449 388 R N -0.733 119.797 120.500 0.050 0.000 2.083 388 R HA -0.149 4.196 4.340 0.008 0.000 0.237 388 R C 2.378 178.730 176.300 0.088 0.000 1.137 388 R CA 1.809 57.946 56.100 0.061 0.000 0.951 388 R CB -0.360 29.962 30.300 0.038 0.000 0.851 388 R HN 0.441 nan 8.270 nan 0.000 0.434 389 M N -0.380 119.272 119.600 0.086 0.000 2.117 389 M HA -0.161 4.324 4.480 0.008 0.000 0.262 389 M C 2.455 178.863 176.300 0.180 0.000 1.065 389 M CA 1.740 57.125 55.300 0.142 0.000 1.114 389 M CB -0.250 32.382 32.600 0.053 0.000 1.361 389 M HN 0.248 nan 8.290 nan 0.000 0.408 390 A N 0.234 123.088 122.820 0.056 0.000 1.898 390 A HA -0.175 4.150 4.320 0.008 0.000 0.216 390 A C 1.858 179.509 177.584 0.111 0.000 1.181 390 A CA 1.692 53.669 52.037 -0.100 0.000 0.620 390 A CB -0.681 17.969 19.000 -0.583 0.000 0.819 390 A HN 0.526 nan 8.150 nan 0.000 0.442 391 E N -0.151 120.147 120.200 0.164 0.000 2.118 391 E HA -0.198 4.157 4.350 0.008 0.000 0.195 391 E C 1.691 178.390 176.600 0.165 0.000 0.992 391 E CA 1.396 57.970 56.400 0.290 0.000 0.804 391 E CB -0.159 29.674 29.700 0.221 0.000 0.741 391 E HN 0.736 nan 8.360 nan 0.000 0.458 392 E N -0.402 119.849 120.200 0.086 0.000 2.481 392 E HA -0.042 4.313 4.350 0.008 0.000 0.195 392 E C 0.096 176.489 176.600 -0.346 0.000 1.047 392 E CA 0.386 56.726 56.400 -0.100 0.000 0.867 392 E CB 0.220 29.841 29.700 -0.131 0.000 0.858 392 E HN 0.349 nan 8.360 nan 0.000 0.513 393 H N -1.092 118.031 119.070 0.087 0.000 2.676 393 H HA 0.099 4.660 4.556 0.007 0.000 0.238 393 H C 0.957 176.363 175.328 0.129 0.000 1.276 393 H CA -0.114 55.990 56.048 0.094 0.000 0.983 393 H CB 0.591 30.403 29.762 0.084 0.000 2.000 393 H HN 0.028 nan 8.280 nan 0.000 0.584 394 S N 0.029 115.842 115.700 0.188 0.000 2.555 394 S HA -0.158 4.317 4.470 0.008 0.000 0.230 394 S C 1.787 176.483 174.600 0.159 0.000 0.978 394 S CA 0.644 58.954 58.200 0.183 0.000 0.934 394 S CB 0.143 63.412 63.200 0.115 0.000 0.766 394 S HN 0.624 nan 8.310 nan 0.000 0.533 395 E N 0.156 120.455 120.200 0.165 0.000 2.338 395 E HA -0.097 4.258 4.350 0.008 0.000 0.197 395 E C 1.188 178.010 176.600 0.371 0.000 1.007 395 E CA 0.716 57.228 56.400 0.186 0.000 0.849 395 E CB -0.340 29.426 29.700 0.110 0.000 0.774 395 E HN 0.661 nan 8.360 nan 0.000 0.506 396 F N 0.741 120.769 119.950 0.130 0.000 2.671 396 F HA 0.213 4.744 4.527 0.007 0.000 0.303 396 F C 0.316 176.054 175.800 -0.103 0.000 0.935 396 F CA -0.322 57.700 58.000 0.036 0.000 1.136 396 F CB 0.738 39.751 39.000 0.022 0.000 0.929 396 F HN -0.289 nan 8.300 nan 0.000 0.659 397 V N 3.664 123.533 119.914 -0.074 0.000 2.439 397 V HA 0.133 4.258 4.120 0.008 0.000 0.271 397 V C 1.167 177.173 176.094 -0.146 0.000 1.040 397 V CA 0.413 62.566 62.300 -0.245 0.000 1.002 397 V CB 0.718 32.447 31.823 -0.158 0.000 1.000 397 V HN 0.237 nan 8.190 nan 0.000 0.477 398 V N 2.146 121.871 119.914 -0.314 0.000 3.578 398 V HA 0.804 4.929 4.120 0.008 0.000 0.290 398 V C 0.690 176.713 176.094 -0.119 0.000 1.376 398 V CA 0.844 63.031 62.300 -0.188 0.000 1.083 398 V CB -0.199 31.419 31.823 -0.340 0.000 0.911 398 V HN 1.058 nan 8.190 nan 0.000 0.433 399 G N -0.162 108.398 108.800 -0.400 0.000 2.344 399 G HA2 0.448 4.413 3.960 0.008 0.000 0.282 399 G HA3 0.448 4.413 3.960 0.008 0.000 0.282 399 G C -1.800 172.486 174.900 -1.024 0.000 1.281 399 G CA -0.576 44.145 45.100 -0.632 0.000 0.877 399 G HN 0.179 nan 8.290 nan 0.000 0.494 400 F N -0.389 119.390 119.950 -0.285 0.000 2.588 400 F HA 0.664 5.198 4.527 0.011 0.000 0.310 400 F C -0.036 175.700 175.800 -0.107 0.000 1.082 400 F CA -1.062 56.817 58.000 -0.202 0.000 0.929 400 F CB 2.123 41.023 39.000 -0.166 0.000 1.254 400 F HN 0.197 nan 8.300 nan 0.000 0.455 401 I N 2.693 123.347 120.570 0.140 0.000 2.312 401 I HA 0.454 4.629 4.170 0.008 0.000 0.291 401 I C -0.003 176.209 176.117 0.159 0.000 1.031 401 I CA -0.004 61.373 61.300 0.128 0.000 1.293 401 I CB 0.425 38.481 38.000 0.092 0.000 1.403 401 I HN 0.728 nan 8.210 nan 0.000 0.484 402 S N 3.236 119.028 115.700 0.154 0.000 2.643 402 S HA 0.616 5.091 4.470 0.008 0.000 0.270 402 S C 0.360 175.016 174.600 0.093 0.000 1.166 402 S CA -0.247 58.023 58.200 0.118 0.000 0.815 402 S CB 1.488 64.763 63.200 0.124 0.000 1.139 402 S HN 0.603 nan 8.310 nan 0.000 0.472 403 G N 0.129 108.961 108.800 0.055 0.000 2.838 403 G HA2 0.456 4.421 3.960 0.008 0.000 0.210 403 G HA3 0.456 4.421 3.960 0.008 0.000 0.210 403 G C 0.382 175.299 174.900 0.028 0.000 1.153 403 G CA 0.563 45.688 45.100 0.043 0.000 0.778 403 G HN 1.560 nan 8.290 nan 0.000 0.539 404 S N -1.431 114.271 115.700 0.003 0.000 2.643 404 S HA 0.526 5.001 4.470 0.008 0.000 0.270 404 S C -0.741 173.764 174.600 -0.160 0.000 1.166 404 S CA -0.940 57.228 58.200 -0.053 0.000 0.815 404 S CB 1.752 64.918 63.200 -0.057 0.000 1.139 404 S HN 0.198 nan 8.310 nan 0.000 0.472 405 R N 0.554 120.870 120.500 -0.306 0.000 2.484 405 R HA 0.353 4.698 4.340 0.008 0.000 0.293 405 R C 0.874 176.959 176.300 -0.358 0.000 1.023 405 R CA 0.444 56.135 56.100 -0.682 0.000 1.037 405 R CB 0.289 30.322 30.300 -0.445 0.000 0.951 405 R HN 0.774 nan 8.270 nan 0.000 0.418 406 V N 0.107 119.871 119.914 -0.250 0.000 3.572 406 V HA 0.233 4.358 4.120 0.008 0.000 0.260 406 V C 0.389 176.405 176.094 -0.130 0.000 1.324 406 V CA 0.241 62.431 62.300 -0.184 0.000 1.068 406 V CB 0.870 32.491 31.823 -0.336 0.000 0.837 406 V HN 0.510 nan 8.190 nan 0.000 0.450 407 S N 0.130 115.883 115.700 0.089 0.000 2.503 407 S HA 0.616 5.091 4.470 0.008 0.000 0.301 407 S C 0.495 175.238 174.600 0.239 0.000 1.087 407 S CA -0.675 57.625 58.200 0.166 0.000 1.042 407 S CB 1.741 65.140 63.200 0.332 0.000 1.043 407 S HN 0.197 nan 8.310 nan 0.000 0.489 408 M N 2.480 122.187 119.600 0.179 0.000 2.541 408 M HA 0.180 4.665 4.480 0.008 0.000 0.252 408 M C 0.169 176.579 176.300 0.183 0.000 1.125 408 M CA 0.613 56.001 55.300 0.147 0.000 1.091 408 M CB -1.066 31.586 32.600 0.087 0.000 1.420 408 M HN 0.529 nan 8.290 nan 0.000 0.486 409 K N 2.438 122.995 120.400 0.262 0.000 2.338 409 K HA 0.095 4.420 4.320 0.008 0.000 0.290 409 K C -1.558 175.150 176.600 0.181 0.000 1.069 409 K CA -1.155 55.249 56.287 0.196 0.000 0.941 409 K CB 0.715 33.330 32.500 0.192 0.000 1.023 409 K HN -0.031 nan 8.250 nan 0.000 0.477 410 P HA -0.174 nan 4.420 nan 0.000 0.234 410 P C 0.487 177.821 177.300 0.057 0.000 1.167 410 P CA 0.933 64.102 63.100 0.115 0.000 0.763 410 P CB 0.281 32.031 31.700 0.084 0.000 0.835 411 E N -0.497 119.655 120.200 -0.080 0.000 2.358 411 E HA -0.080 4.275 4.350 0.008 0.000 0.195 411 E C 0.056 176.525 176.600 -0.218 0.000 1.010 411 E CA 0.276 56.564 56.400 -0.187 0.000 0.856 411 E CB -0.602 28.908 29.700 -0.316 0.000 0.795 411 E HN 0.188 nan 8.360 nan 0.000 0.504 412 F N 1.449 121.414 119.950 0.025 0.000 2.396 412 F HA 0.322 4.855 4.527 0.011 0.000 0.343 412 F C 0.767 176.511 175.800 -0.092 0.000 1.104 412 F CA -0.896 57.062 58.000 -0.069 0.000 1.161 412 F CB 0.740 39.733 39.000 -0.011 0.000 1.146 412 F HN -0.195 nan 8.300 nan 0.000 0.522 413 L N 3.753 125.002 121.223 0.044 0.000 2.371 413 L HA 0.310 4.655 4.340 0.008 0.000 0.272 413 L C -0.644 176.152 176.870 -0.124 0.000 1.124 413 L CA -0.383 54.451 54.840 -0.011 0.000 0.816 413 L CB 0.511 42.524 42.059 -0.077 0.000 1.129 413 L HN 0.538 nan 8.230 nan 0.000 0.448 414 H N 2.951 122.119 119.070 0.163 0.000 2.638 414 H HA 0.519 5.079 4.556 0.007 0.000 0.317 414 H C -1.073 174.315 175.328 0.099 0.000 1.006 414 H CA -0.495 55.652 56.048 0.165 0.000 1.222 414 H CB 1.163 31.020 29.762 0.159 0.000 1.419 414 H HN 0.238 nan 8.280 nan 0.000 0.489 415 L N 2.997 124.314 121.223 0.156 0.000 2.322 415 L HA 0.482 4.827 4.340 0.008 0.000 0.281 415 L C 0.052 177.004 176.870 0.137 0.000 1.014 415 L CA -0.222 54.687 54.840 0.115 0.000 0.815 415 L CB 1.905 43.995 42.059 0.052 0.000 1.247 415 L HN 0.605 nan 8.230 nan 0.000 0.421 416 T N 4.371 119.002 114.554 0.128 0.000 2.847 416 T HA 0.537 4.892 4.350 0.008 0.000 0.291 416 T C -2.610 172.153 174.700 0.106 0.000 0.998 416 T CA -1.041 61.129 62.100 0.116 0.000 0.967 416 T CB 1.924 70.859 68.868 0.113 0.000 0.954 416 T HN 0.308 nan 8.240 nan 0.000 0.441 417 P HA 0.497 nan 4.420 nan 0.000 0.287 417 P C 0.398 177.754 177.300 0.095 0.000 1.296 417 P CA -0.251 62.901 63.100 0.087 0.000 0.811 417 P CB 0.627 32.365 31.700 0.063 0.000 1.211 418 G N -1.620 107.253 108.800 0.122 0.000 2.324 418 G HA2 -0.086 3.879 3.960 0.008 0.000 0.292 418 G HA3 -0.086 3.879 3.960 0.008 0.000 0.292 418 G C -0.495 174.604 174.900 0.330 0.000 1.079 418 G CA -0.165 45.018 45.100 0.138 0.000 1.026 418 G HN 0.460 nan 8.290 nan 0.000 0.506 419 V N 0.407 120.543 119.914 0.371 0.000 2.540 419 V HA 0.785 4.910 4.120 0.008 0.000 0.302 419 V C 0.175 176.334 176.094 0.108 0.000 1.035 419 V CA -0.522 61.929 62.300 0.252 0.000 0.873 419 V CB 1.905 33.821 31.823 0.155 0.000 0.992 419 V HN 0.577 nan 8.190 nan 0.000 0.428 420 Q N 2.268 122.124 119.800 0.094 0.000 2.482 420 Q HA 0.477 4.822 4.340 0.008 0.000 0.286 420 Q C 0.228 176.312 176.000 0.140 0.000 1.007 420 Q CA -0.839 54.988 55.803 0.041 0.000 0.801 420 Q CB 2.870 31.352 28.738 -0.428 0.000 1.455 420 Q HN 0.565 nan 8.270 nan 0.000 0.398 421 L N 0.166 121.459 121.223 0.116 0.000 2.141 421 L HA -0.042 4.303 4.340 0.008 0.000 0.209 421 L C 0.538 177.400 176.870 -0.013 0.000 1.094 421 L CA 1.137 55.949 54.840 -0.046 0.000 0.763 421 L CB -0.009 41.922 42.059 -0.214 0.000 0.908 421 L HN 0.458 nan 8.230 nan 0.000 0.437 422 E N 0.479 120.675 120.200 -0.007 0.000 2.242 422 E HA 0.409 4.764 4.350 0.008 0.000 0.275 422 E C -0.231 176.392 176.600 0.038 0.000 1.002 422 E CA -0.318 56.085 56.400 0.005 0.000 0.841 422 E CB 1.506 31.203 29.700 -0.004 0.000 1.109 422 E HN 0.069 nan 8.360 nan 0.000 0.394 423 A N 1.231 124.081 122.820 0.050 0.000 2.483 423 A HA 0.528 4.853 4.320 0.008 0.000 0.238 423 A C 0.730 178.376 177.584 0.104 0.000 1.070 423 A CA 0.971 53.056 52.037 0.079 0.000 0.770 423 A CB 0.119 19.152 19.000 0.056 0.000 1.008 423 A HN 0.698 nan 8.150 nan 0.000 0.497 424 G N -0.466 108.427 108.800 0.154 0.000 2.334 424 G HA2 0.600 4.565 3.960 0.008 0.000 0.249 424 G HA3 0.600 4.565 3.960 0.008 0.000 0.249 424 G C -0.156 174.882 174.900 0.229 0.000 1.327 424 G CA 0.188 45.388 45.100 0.166 0.000 0.979 424 G HN 2.316 nan 8.290 nan 0.000 0.471 425 G N -0.920 108.020 108.800 0.234 0.000 2.494 425 G HA2 0.720 4.685 3.960 0.008 0.000 0.308 425 G HA3 0.720 4.685 3.960 0.008 0.000 0.308 425 G C -1.571 173.406 174.900 0.129 0.000 1.263 425 G CA 1.034 46.176 45.100 0.070 0.000 0.840 425 G HN 1.478 nan 8.290 nan 0.000 0.479 426 D N -1.975 118.433 120.400 0.013 0.000 2.689 426 D HA 0.343 4.988 4.640 0.008 0.000 0.255 426 D C -0.027 176.281 176.300 0.012 0.000 1.113 426 D CA -0.803 53.227 54.000 0.050 0.000 1.115 426 D CB 0.587 41.422 40.800 0.059 0.000 1.334 426 D HN 0.143 nan 8.370 nan 0.000 0.621 427 N N -0.966 117.742 118.700 0.014 0.000 2.268 427 N HA 0.170 4.915 4.740 0.008 0.000 0.204 427 N C -0.047 175.459 175.510 -0.006 0.000 1.124 427 N CA 0.178 53.230 53.050 0.004 0.000 0.838 427 N CB 0.585 39.077 38.487 0.009 0.000 0.994 427 N HN 0.354 nan 8.380 nan 0.000 0.489 428 L N -0.748 120.467 121.223 -0.014 0.000 3.291 428 L HA 0.329 4.674 4.340 0.008 0.000 0.307 428 L C 0.960 177.809 176.870 -0.036 0.000 1.303 428 L CA -0.282 54.547 54.840 -0.020 0.000 0.949 428 L CB 0.598 42.649 42.059 -0.013 0.000 1.375 428 L HN 0.093 nan 8.230 nan 0.000 0.596 429 G N -0.106 108.667 108.800 -0.046 0.000 2.195 429 G HA2 -0.324 3.641 3.960 0.008 0.000 0.246 429 G HA3 -0.324 3.641 3.960 0.008 0.000 0.246 429 G C 0.249 175.088 174.900 -0.101 0.000 0.984 429 G CA 0.098 45.161 45.100 -0.061 0.000 0.633 429 G HN 0.399 nan 8.290 nan 0.000 0.525 430 Q N 1.196 120.913 119.800 -0.138 0.000 2.332 430 Q HA 0.603 4.948 4.340 0.008 0.000 0.263 430 Q C 0.194 175.980 176.000 -0.357 0.000 0.979 430 Q CA 0.514 56.159 55.803 -0.264 0.000 0.885 430 Q CB 0.354 28.894 28.738 -0.330 0.000 1.218 430 Q HN 0.585 nan 8.270 nan 0.000 0.405 431 Q N 2.741 122.305 119.800 -0.392 0.000 2.356 431 Q HA 0.417 4.762 4.340 0.008 0.000 0.270 431 Q C -1.345 174.431 176.000 -0.374 0.000 1.058 431 Q CA -0.747 54.870 55.803 -0.311 0.000 0.802 431 Q CB 1.710 30.369 28.738 -0.131 0.000 1.303 431 Q HN 0.578 nan 8.270 nan 0.000 0.444 432 Y N 0.676 120.990 120.300 0.024 0.000 2.387 432 Y HA 0.424 4.980 4.550 0.010 0.000 0.336 432 Y C 0.226 176.148 175.900 0.038 0.000 1.067 432 Y CA -0.715 57.406 58.100 0.035 0.000 1.114 432 Y CB 1.436 39.922 38.460 0.043 0.000 1.208 432 Y HN 0.505 nan 8.280 nan 0.000 0.458 433 N N 0.049 118.883 118.700 0.223 0.000 2.312 433 N HA 0.374 5.119 4.740 0.008 0.000 0.296 433 N C -0.995 174.604 175.510 0.149 0.000 1.193 433 N CA -0.583 52.554 53.050 0.145 0.000 0.773 433 N CB 2.159 40.706 38.487 0.100 0.000 1.435 433 N HN 0.651 nan 8.380 nan 0.000 0.484 434 S N 0.112 115.877 115.700 0.109 0.000 2.632 434 S HA 0.329 4.804 4.470 0.008 0.000 0.267 434 S C -1.817 172.851 174.600 0.113 0.000 1.276 434 S CA -0.863 57.399 58.200 0.103 0.000 0.998 434 S CB 1.628 64.865 63.200 0.063 0.000 0.953 434 S HN 0.272 nan 8.310 nan 0.000 0.547 435 P HA -0.168 nan 4.420 nan 0.000 0.216 435 P C 1.670 179.030 177.300 0.101 0.000 1.153 435 P CA 1.358 64.541 63.100 0.138 0.000 0.858 435 P CB 0.004 31.797 31.700 0.155 0.000 0.789 436 Q N -0.328 119.515 119.800 0.071 0.000 2.084 436 Q HA -0.245 4.100 4.340 0.008 0.000 0.202 436 Q C 2.227 178.255 176.000 0.046 0.000 0.978 436 Q CA 1.623 57.457 55.803 0.052 0.000 0.844 436 Q CB -0.293 28.464 28.738 0.031 0.000 0.898 436 Q HN 0.062 nan 8.270 nan 0.000 0.426 437 E N -0.192 120.038 120.200 0.049 0.000 2.051 437 E HA -0.170 4.185 4.350 0.008 0.000 0.192 437 E C 1.864 178.492 176.600 0.047 0.000 0.991 437 E CA 1.867 58.292 56.400 0.042 0.000 0.799 437 E CB -0.201 29.526 29.700 0.045 0.000 0.748 437 E HN 0.360 nan 8.360 nan 0.000 0.449 438 V N -1.157 118.797 119.914 0.067 0.000 2.407 438 V HA -0.059 4.066 4.120 0.008 0.000 0.245 438 V C 2.147 178.285 176.094 0.073 0.000 1.041 438 V CA 1.176 63.517 62.300 0.070 0.000 1.040 438 V CB -0.399 31.478 31.823 0.091 0.000 0.671 438 V HN 0.177 nan 8.190 nan 0.000 0.455 439 I N 1.791 122.415 120.570 0.090 0.000 2.339 439 I HA 0.133 4.308 4.170 0.008 0.000 0.245 439 I C 2.627 178.784 176.117 0.066 0.000 1.096 439 I CA 1.601 62.964 61.300 0.106 0.000 1.408 439 I CB -1.912 36.176 38.000 0.147 0.000 1.092 439 I HN 0.414 nan 8.210 nan 0.000 0.423 440 G N 1.046 109.873 108.800 0.045 0.000 2.605 440 G HA2 -0.250 3.715 3.960 0.008 0.000 0.215 440 G HA3 -0.250 3.715 3.960 0.008 0.000 0.215 440 G C 1.704 176.606 174.900 0.003 0.000 1.279 440 G CA 0.924 46.031 45.100 0.012 0.000 0.831 440 G HN 0.191 nan 8.290 nan 0.000 0.560 441 K N 0.466 120.869 120.400 0.006 0.000 2.032 441 K HA -0.020 4.305 4.320 0.008 0.000 0.209 441 K C 2.524 179.120 176.600 -0.006 0.000 1.048 441 K CA 1.314 57.600 56.287 -0.002 0.000 0.927 441 K CB -0.231 32.271 32.500 0.004 0.000 0.712 441 K HN 0.244 nan 8.250 nan 0.000 0.441 442 R N -1.489 119.012 120.500 0.001 0.000 2.276 442 R HA 0.153 4.498 4.340 0.008 0.000 0.196 442 R C 0.790 177.068 176.300 -0.037 0.000 0.961 442 R CA 0.619 56.710 56.100 -0.015 0.000 1.024 442 R CB 0.260 30.560 30.300 -0.001 0.000 0.940 442 R HN 0.471 nan 8.270 nan 0.000 0.480 443 G N 1.298 110.088 108.800 -0.016 0.000 2.147 443 G HA2 -0.299 3.666 3.960 0.008 0.000 0.244 443 G HA3 -0.299 3.666 3.960 0.008 0.000 0.244 443 G C 0.117 175.006 174.900 -0.018 0.000 1.005 443 G CA 0.496 45.582 45.100 -0.023 0.000 0.713 443 G HN 0.352 nan 8.290 nan 0.000 0.515 444 S N -1.040 114.677 115.700 0.028 0.000 2.624 444 S HA 0.476 4.951 4.470 0.008 0.000 0.263 444 S C 1.263 175.979 174.600 0.194 0.000 1.287 444 S CA 0.341 58.603 58.200 0.102 0.000 0.990 444 S CB 0.673 63.943 63.200 0.116 0.000 0.950 444 S HN 0.222 nan 8.310 nan 0.000 0.561 445 D N 0.711 121.265 120.400 0.258 0.000 2.338 445 D HA 0.303 4.948 4.640 0.008 0.000 0.224 445 D C 0.076 176.491 176.300 0.192 0.000 0.967 445 D CA 0.868 55.046 54.000 0.296 0.000 0.896 445 D CB 0.227 41.195 40.800 0.279 0.000 1.028 445 D HN 0.410 nan 8.370 nan 0.000 0.493 446 I N 1.420 122.067 120.570 0.129 0.000 2.647 446 I HA 0.277 4.452 4.170 0.008 0.000 0.295 446 I C -0.531 175.650 176.117 0.108 0.000 1.078 446 I CA -1.083 60.265 61.300 0.080 0.000 1.048 446 I CB 2.926 40.933 38.000 0.012 0.000 1.239 446 I HN -0.175 nan 8.210 nan 0.000 0.421 447 I N 3.852 124.488 120.570 0.110 0.000 2.392 447 I HA 0.576 4.751 4.170 0.008 0.000 0.295 447 I C -0.825 175.334 176.117 0.070 0.000 0.985 447 I CA -0.462 60.902 61.300 0.106 0.000 1.221 447 I CB 1.352 39.432 38.000 0.133 0.000 1.366 447 I HN 0.373 nan 8.210 nan 0.000 0.467 448 I N 6.534 127.144 120.570 0.066 0.000 2.321 448 I HA 0.438 4.613 4.170 0.008 0.000 0.291 448 I C -0.646 175.460 176.117 -0.018 0.000 0.998 448 I CA -0.783 60.539 61.300 0.036 0.000 1.227 448 I CB 1.760 39.804 38.000 0.073 0.000 1.368 448 I HN 0.387 nan 8.210 nan 0.000 0.466 449 V N 5.733 125.588 119.914 -0.098 0.000 2.524 449 V HA 0.479 4.604 4.120 0.008 0.000 0.297 449 V C 0.536 176.521 176.094 -0.181 0.000 1.035 449 V CA -0.346 61.827 62.300 -0.212 0.000 0.867 449 V CB 1.345 32.855 31.823 -0.520 0.000 1.004 449 V HN 0.957 nan 8.190 nan 0.000 0.426 450 G N 3.313 112.043 108.800 -0.117 0.000 2.571 450 G HA2 0.083 4.047 3.960 0.008 0.000 0.225 450 G HA3 0.083 4.047 3.960 0.008 0.000 0.225 450 G C 1.126 175.965 174.900 -0.101 0.000 1.731 450 G CA -0.066 44.984 45.100 -0.083 0.000 0.858 450 G HN 0.548 nan 8.290 nan 0.000 0.611 451 R N 0.352 120.818 120.500 -0.057 0.000 2.127 451 R HA -0.047 4.298 4.340 0.008 0.000 0.238 451 R C 2.675 178.911 176.300 -0.106 0.000 1.134 451 R CA 1.093 57.159 56.100 -0.057 0.000 0.975 451 R CB -0.539 29.760 30.300 -0.001 0.000 0.865 451 R HN 0.395 nan 8.270 nan 0.000 0.447 452 G N 0.680 109.361 108.800 -0.199 0.000 2.475 452 G HA2 -0.242 3.723 3.960 0.008 0.000 0.220 452 G HA3 -0.242 3.723 3.960 0.008 0.000 0.220 452 G C 1.339 176.203 174.900 -0.060 0.000 1.125 452 G CA 0.884 45.892 45.100 -0.155 0.000 0.755 452 G HN 0.235 nan 8.290 nan 0.000 0.565 453 I N 0.620 121.091 120.570 -0.166 0.000 2.685 453 I HA 0.126 4.301 4.170 0.008 0.000 0.251 453 I C 2.566 178.656 176.117 -0.046 0.000 1.102 453 I CA 0.326 61.582 61.300 -0.073 0.000 1.442 453 I CB -0.092 37.828 38.000 -0.133 0.000 1.194 453 I HN 0.208 nan 8.210 nan 0.000 0.448 454 I N -0.591 119.941 120.570 -0.064 0.000 2.676 454 I HA -0.130 4.045 4.170 0.008 0.000 0.259 454 I C 2.425 178.525 176.117 -0.028 0.000 1.194 454 I CA 1.526 62.800 61.300 -0.044 0.000 1.473 454 I CB -0.496 37.477 38.000 -0.046 0.000 1.096 454 I HN 0.198 nan 8.210 nan 0.000 0.443 455 S N 1.753 117.438 115.700 -0.025 0.000 2.489 455 S HA 0.263 4.738 4.470 0.008 0.000 0.228 455 S C 1.343 175.939 174.600 -0.007 0.000 0.995 455 S CA 0.074 58.265 58.200 -0.014 0.000 0.934 455 S CB -0.544 62.648 63.200 -0.013 0.000 0.771 455 S HN 0.567 nan 8.310 nan 0.000 0.522 456 A N 1.234 124.053 122.820 -0.001 0.000 2.466 456 A HA 0.706 5.031 4.320 0.008 0.000 0.238 456 A C 1.671 179.255 177.584 0.000 0.000 1.074 456 A CA 0.174 52.215 52.037 0.007 0.000 0.774 456 A CB -0.338 18.674 19.000 0.021 0.000 1.015 456 A HN 0.728 nan 8.150 nan 0.000 0.498 457 A N 0.891 123.711 122.820 0.000 0.000 1.883 457 A HA -0.067 4.258 4.320 0.008 0.000 0.217 457 A C 1.077 178.659 177.584 -0.003 0.000 1.186 457 A CA 1.988 54.024 52.037 -0.002 0.000 0.624 457 A CB -0.308 18.691 19.000 -0.002 0.000 0.822 457 A HN 0.807 nan 8.150 nan 0.000 0.444 458 D N -1.509 118.891 120.400 -0.001 0.000 2.473 458 D HA 0.432 5.077 4.640 0.008 0.000 0.226 458 D C 0.845 177.146 176.300 0.001 0.000 1.089 458 D CA -0.416 53.583 54.000 -0.002 0.000 0.883 458 D CB 0.719 41.518 40.800 -0.001 0.000 1.029 458 D HN 0.022 nan 8.370 nan 0.000 0.517 459 R N 2.067 122.563 120.500 -0.006 0.000 2.148 459 R HA -0.014 4.331 4.340 0.008 0.000 0.227 459 R C 1.740 178.036 176.300 -0.007 0.000 1.103 459 R CA 0.441 56.537 56.100 -0.008 0.000 0.983 459 R CB -0.293 29.993 30.300 -0.024 0.000 0.874 459 R HN 0.391 nan 8.270 nan 0.000 0.451 460 L N 1.084 122.299 121.223 -0.013 0.000 2.027 460 L HA -0.111 4.233 4.340 0.008 0.000 0.206 460 L C 2.064 178.934 176.870 -0.000 0.000 1.074 460 L CA 1.911 56.742 54.840 -0.016 0.000 0.745 460 L CB -0.651 41.394 42.059 -0.024 0.000 0.898 460 L HN 0.269 nan 8.230 nan 0.000 0.433 461 E N -0.489 119.713 120.200 0.004 0.000 2.077 461 E HA -0.250 4.105 4.350 0.008 0.000 0.193 461 E C 2.012 178.628 176.600 0.026 0.000 0.989 461 E CA 1.267 57.672 56.400 0.008 0.000 0.800 461 E CB -0.106 29.595 29.700 0.003 0.000 0.746 461 E HN 0.592 nan 8.360 nan 0.000 0.452 462 A N 1.403 124.250 122.820 0.046 0.000 1.877 462 A HA -0.112 4.213 4.320 0.008 0.000 0.216 462 A C 2.440 180.143 177.584 0.199 0.000 1.186 462 A CA 2.031 54.136 52.037 0.113 0.000 0.620 462 A CB -0.832 18.241 19.000 0.122 0.000 0.822 462 A HN 0.420 nan 8.150 nan 0.000 0.443 463 A N -0.617 122.274 122.820 0.119 0.000 1.902 463 A HA -0.165 4.160 4.320 0.008 0.000 0.217 463 A C 1.959 179.605 177.584 0.104 0.000 1.181 463 A CA 1.729 53.831 52.037 0.108 0.000 0.623 463 A CB -0.444 18.561 19.000 0.009 0.000 0.818 463 A HN 0.472 nan 8.150 nan 0.000 0.443 464 E N -0.622 119.610 120.200 0.054 0.000 2.110 464 E HA -0.166 4.189 4.350 0.008 0.000 0.193 464 E C 2.074 178.695 176.600 0.036 0.000 0.988 464 E CA 1.069 57.489 56.400 0.034 0.000 0.804 464 E CB -0.358 29.347 29.700 0.010 0.000 0.745 464 E HN 0.509 nan 8.360 nan 0.000 0.458 465 M N -0.394 119.215 119.600 0.014 0.000 2.086 465 M HA -0.165 4.320 4.480 0.008 0.000 0.261 465 M C 2.194 178.433 176.300 -0.101 0.000 1.067 465 M CA 1.401 56.658 55.300 -0.072 0.000 1.116 465 M CB -1.271 31.230 32.600 -0.165 0.000 1.348 465 M HN 0.139 nan 8.290 nan 0.000 0.407 466 Y N -0.138 120.174 120.300 0.019 0.000 2.242 466 Y HA -0.144 4.411 4.550 0.008 0.000 0.291 466 Y C 2.742 178.682 175.900 0.066 0.000 1.137 466 Y CA 1.628 59.748 58.100 0.033 0.000 1.181 466 Y CB -0.578 37.891 38.460 0.014 0.000 0.989 466 Y HN 0.225 nan 8.280 nan 0.000 0.527 467 R N 0.858 121.474 120.500 0.194 0.000 2.080 467 R HA -0.203 4.142 4.340 0.008 0.000 0.236 467 R C 2.004 178.422 176.300 0.196 0.000 1.137 467 R CA 1.999 58.196 56.100 0.160 0.000 0.943 467 R CB -0.135 30.210 30.300 0.075 0.000 0.846 467 R HN 0.275 nan 8.270 nan 0.000 0.431 468 K N -0.167 120.318 120.400 0.141 0.000 2.057 468 K HA -0.086 4.239 4.320 0.008 0.000 0.207 468 K C 2.138 178.844 176.600 0.176 0.000 1.049 468 K CA 1.300 57.686 56.287 0.164 0.000 0.931 468 K CB -0.155 32.399 32.500 0.090 0.000 0.714 468 K HN 0.225 nan 8.250 nan 0.000 0.440 469 A N 1.744 124.631 122.820 0.111 0.000 1.865 469 A HA -0.163 4.162 4.320 0.008 0.000 0.217 469 A C 2.428 180.105 177.584 0.156 0.000 1.191 469 A CA 2.062 54.153 52.037 0.090 0.000 0.623 469 A CB -0.873 18.135 19.000 0.013 0.000 0.826 469 A HN 0.337 nan 8.150 nan 0.000 0.444 470 A N -1.755 121.193 122.820 0.214 0.000 1.898 470 A HA -0.155 4.170 4.320 0.008 0.000 0.216 470 A C 2.153 179.936 177.584 0.332 0.000 1.181 470 A CA 1.294 53.483 52.037 0.252 0.000 0.620 470 A CB -0.879 18.278 19.000 0.262 0.000 0.819 470 A HN 0.836 nan 8.150 nan 0.000 0.442 471 W N 0.967 122.377 121.300 0.183 0.000 2.355 471 W HA -0.138 4.527 4.660 0.008 0.000 0.309 471 W C 1.755 178.422 176.519 0.247 0.000 1.206 471 W CA 1.812 59.310 57.345 0.255 0.000 1.284 471 W CB -0.035 29.543 29.460 0.195 0.000 1.145 471 W HN 0.402 nan 8.180 nan 0.000 0.502 472 E N 0.351 120.684 120.200 0.222 0.000 2.150 472 E HA -0.154 4.201 4.350 0.008 0.000 0.193 472 E C 2.222 178.811 176.600 -0.018 0.000 0.985 472 E CA 1.297 57.735 56.400 0.063 0.000 0.814 472 E CB -0.750 29.010 29.700 0.100 0.000 0.752 472 E HN 0.299 nan 8.360 nan 0.000 0.466 473 A N 0.927 123.771 122.820 0.042 0.000 1.898 473 A HA -0.202 4.123 4.320 0.008 0.000 0.216 473 A C 2.136 179.706 177.584 -0.023 0.000 1.181 473 A CA 1.464 53.513 52.037 0.020 0.000 0.620 473 A CB -0.786 18.257 19.000 0.072 0.000 0.819 473 A HN 0.386 nan 8.150 nan 0.000 0.442 474 Y N 0.483 120.692 120.300 -0.151 0.000 2.163 474 Y HA -0.119 4.435 4.550 0.008 0.000 0.288 474 Y C 1.831 177.502 175.900 -0.382 0.000 1.136 474 Y CA 1.699 59.636 58.100 -0.273 0.000 1.147 474 Y CB -0.459 37.795 38.460 -0.344 0.000 0.987 474 Y HN 0.174 nan 8.280 nan 0.000 0.509 475 L N 0.395 121.139 121.223 -0.797 0.000 2.079 475 L HA -0.230 4.115 4.340 0.008 0.000 0.210 475 L C 2.853 179.436 176.870 -0.477 0.000 1.081 475 L CA 1.724 56.090 54.840 -0.791 0.000 0.752 475 L CB -0.878 40.898 42.059 -0.471 0.000 0.896 475 L HN 0.493 nan 8.230 nan 0.000 0.433 476 S N -0.225 115.292 115.700 -0.305 0.000 2.368 476 S HA -0.262 4.213 4.470 0.008 0.000 0.224 476 S C 2.120 176.601 174.600 -0.199 0.000 1.029 476 S CA 0.966 59.050 58.200 -0.194 0.000 0.988 476 S CB -0.418 62.712 63.200 -0.116 0.000 0.838 476 S HN 0.363 nan 8.310 nan 0.000 0.462 477 R N -0.186 120.179 120.500 -0.224 0.000 2.189 477 R HA 0.122 4.467 4.340 0.008 0.000 0.223 477 R C 1.891 178.059 176.300 -0.220 0.000 1.092 477 R CA 0.614 56.607 56.100 -0.179 0.000 0.989 477 R CB -0.304 29.916 30.300 -0.134 0.000 0.876 477 R HN 0.375 nan 8.270 nan 0.000 0.457 478 L N -0.613 120.405 121.223 -0.341 0.000 2.109 478 L HA 0.128 4.473 4.340 0.008 0.000 0.207 478 L C 1.061 177.804 176.870 -0.211 0.000 1.086 478 L CA 1.921 56.561 54.840 -0.333 0.000 0.760 478 L CB -0.270 41.480 42.059 -0.514 0.000 0.910 478 L HN 0.426 nan 8.230 nan 0.000 0.437 479 G N 0.000 108.688 108.800 -0.186 0.000 5.446 479 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 479 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 479 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925