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 2r9g_1_N DATA FIRST_RESID 238 DATA SEQUENCE DAHYDVISAF QKSIRGSDVD AALHYLARLV EAGDLASICR RLMVIGYEDI DATA SEQUENCE GLGNPAAAAR TVNAVLAAEK LGLPEARIPL ADVVVDLCLS PKSNSAYMAL DATA SEQUENCE DAALADIREG KAGDVPDHLR DSHYXXXXXX NRGVGYQYPH HFDQAWVNQQ DATA SEQUENCE YLPDKLKNAQ YYQPKDTGKY EQALGQQYYR IKEWKE 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 238 D HA 0.000 nan 4.640 nan 0.000 0.175 238 D C 0.000 176.316 176.300 0.027 0.000 2.045 238 D CA 0.000 54.023 54.000 0.038 0.000 0.868 238 D CB 0.000 40.836 40.800 0.060 0.000 0.688 239 A N 1.588 124.421 122.820 0.021 0.000 2.483 239 A HA 0.134 4.454 4.320 0.000 0.000 0.238 239 A C 1.209 178.799 177.584 0.009 0.000 1.070 239 A CA 0.417 52.459 52.037 0.007 0.000 0.770 239 A CB 0.266 19.275 19.000 0.015 0.000 1.008 239 A HN 0.793 nan 8.150 nan 0.000 0.497 240 H N 1.238 120.227 119.070 -0.136 0.000 2.352 240 H HA -0.193 4.363 4.556 0.000 0.000 0.299 240 H C 0.910 176.223 175.328 -0.025 0.000 1.097 240 H CA 2.755 58.721 56.048 -0.137 0.000 1.311 240 H CB -0.173 29.432 29.762 -0.262 0.000 1.377 240 H HN 0.768 nan 8.280 nan 0.000 0.504 241 Y N 0.464 120.720 120.300 -0.073 0.000 2.373 241 Y HA -0.085 4.465 4.550 0.000 0.000 0.293 241 Y C 2.086 177.911 175.900 -0.125 0.000 1.129 241 Y CA 0.922 58.951 58.100 -0.119 0.000 1.226 241 Y CB -0.330 38.123 38.460 -0.012 0.000 1.000 241 Y HN 0.362 nan 8.280 nan 0.000 0.549 242 D N -0.680 119.753 120.400 0.055 0.000 2.123 242 D HA -0.116 4.524 4.640 0.000 0.000 0.200 242 D C 2.372 178.613 176.300 -0.098 0.000 0.976 242 D CA 1.111 55.104 54.000 -0.011 0.000 0.831 242 D CB -0.258 40.547 40.800 0.008 0.000 0.974 242 D HN 0.153 nan 8.370 nan 0.000 0.469 243 V N 1.503 121.353 119.914 -0.108 0.000 2.358 243 V HA -0.182 3.938 4.120 0.000 0.000 0.246 243 V C 2.487 178.480 176.094 -0.168 0.000 1.047 243 V CA 0.818 63.030 62.300 -0.147 0.000 1.035 243 V CB -0.166 31.618 31.823 -0.064 0.000 0.658 243 V HN 0.169 nan 8.190 nan 0.000 0.452 244 I N 0.325 120.789 120.570 -0.176 0.000 2.163 244 I HA -0.222 3.948 4.170 0.000 0.000 0.243 244 I C 2.723 178.830 176.117 -0.016 0.000 1.085 244 I CA 2.072 63.320 61.300 -0.085 0.000 1.347 244 I CB -1.118 36.785 38.000 -0.160 0.000 1.044 244 I HN 0.402 nan 8.210 nan 0.000 0.408 245 S N 0.515 116.174 115.700 -0.069 0.000 2.356 245 S HA -0.131 4.339 4.470 0.000 0.000 0.223 245 S C 2.204 176.724 174.600 -0.134 0.000 1.032 245 S CA 1.528 59.680 58.200 -0.080 0.000 1.005 245 S CB -0.145 63.014 63.200 -0.068 0.000 0.867 245 S HN 0.477 nan 8.310 nan 0.000 0.449 246 A N 0.348 123.012 122.820 -0.260 0.000 1.969 246 A HA 0.043 4.363 4.320 0.000 0.000 0.218 246 A C 1.925 179.279 177.584 -0.383 0.000 1.169 246 A CA 1.356 53.105 52.037 -0.481 0.000 0.635 246 A CB -0.919 17.465 19.000 -1.028 0.000 0.810 246 A HN 0.649 nan 8.150 nan 0.000 0.445 247 F N 0.718 120.441 119.950 -0.378 0.000 2.102 247 F HA -0.180 4.347 4.527 0.000 0.000 0.298 247 F C 2.410 178.179 175.800 -0.052 0.000 1.105 247 F CA 2.095 60.040 58.000 -0.092 0.000 1.239 247 F CB -0.693 38.281 39.000 -0.044 0.000 0.991 247 F HN 0.412 nan 8.300 nan 0.000 0.474 248 Q N 0.377 120.080 119.800 -0.162 0.000 2.050 248 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 248 Q C 2.146 178.035 176.000 -0.186 0.000 0.980 248 Q CA 2.039 57.697 55.803 -0.242 0.000 0.840 248 Q CB -0.159 28.495 28.738 -0.140 0.000 0.898 248 Q HN 0.403 nan 8.270 nan 0.000 0.424 249 K N -0.273 120.053 120.400 -0.122 0.000 2.148 249 K HA -0.049 4.271 4.320 0.000 0.000 0.204 249 K C 2.245 178.814 176.600 -0.053 0.000 1.050 249 K CA 1.310 57.548 56.287 -0.081 0.000 0.942 249 K CB 0.064 32.526 32.500 -0.063 0.000 0.724 249 K HN 0.099 nan 8.250 nan 0.000 0.446 250 S N 1.222 116.905 115.700 -0.028 0.000 2.368 250 S HA -0.064 4.406 4.470 0.000 0.000 0.224 250 S C 1.960 176.543 174.600 -0.028 0.000 1.029 250 S CA 0.975 59.198 58.200 0.039 0.000 0.988 250 S CB -0.172 63.144 63.200 0.193 0.000 0.838 250 S HN 0.195 nan 8.310 nan 0.000 0.462 251 I N 1.283 121.776 120.570 -0.128 0.000 2.163 251 I HA -0.177 3.993 4.170 0.000 0.000 0.240 251 I C 2.766 178.813 176.117 -0.115 0.000 1.081 251 I CA 1.179 62.384 61.300 -0.159 0.000 1.353 251 I CB -0.391 37.428 38.000 -0.301 0.000 1.054 251 I HN 0.224 nan 8.210 nan 0.000 0.407 252 R N 1.373 121.799 120.500 -0.123 0.000 2.103 252 R HA -0.176 4.164 4.340 0.000 0.000 0.242 252 R C 2.057 178.325 176.300 -0.053 0.000 1.142 252 R CA 1.877 57.924 56.100 -0.088 0.000 0.960 252 R CB -0.526 29.721 30.300 -0.089 0.000 0.858 252 R HN 0.430 nan 8.270 nan 0.000 0.439 253 G N -1.249 107.527 108.800 -0.040 0.000 2.848 253 G HA2 -0.037 3.923 3.960 0.000 0.000 0.208 253 G HA3 -0.037 3.923 3.960 0.000 0.000 0.208 253 G C 0.263 175.157 174.900 -0.011 0.000 1.152 253 G CA 0.499 45.589 45.100 -0.017 0.000 0.789 253 G HN 0.346 nan 8.290 nan 0.000 0.531 254 S N -0.548 115.140 115.700 -0.021 0.000 3.482 254 S HA -0.166 4.304 4.470 0.000 0.000 0.294 254 S C -0.067 174.533 174.600 -0.001 0.000 1.244 254 S CA 0.754 58.944 58.200 -0.015 0.000 0.911 254 S CB -1.148 62.045 63.200 -0.012 0.000 1.070 254 S HN 0.605 nan 8.310 nan 0.000 0.614 255 D N 1.235 121.642 120.400 0.012 0.000 2.467 255 D HA 0.444 5.084 4.640 0.000 0.000 0.220 255 D C 1.189 177.514 176.300 0.041 0.000 1.103 255 D CA -0.250 53.769 54.000 0.030 0.000 0.886 255 D CB 1.155 41.986 40.800 0.051 0.000 1.025 255 D HN 0.088 nan 8.370 nan 0.000 0.514 256 V N 3.664 123.595 119.914 0.030 0.000 2.287 256 V HA -0.231 3.889 4.120 0.000 0.000 0.248 256 V C 1.851 177.978 176.094 0.055 0.000 1.053 256 V CA 1.548 63.870 62.300 0.037 0.000 1.027 256 V CB -0.213 31.623 31.823 0.023 0.000 0.646 256 V HN 0.533 nan 8.190 nan 0.000 0.447 257 D N 0.350 120.774 120.400 0.040 0.000 2.144 257 D HA -0.103 4.537 4.640 0.000 0.000 0.200 257 D C 2.214 178.539 176.300 0.042 0.000 0.978 257 D CA 1.631 55.650 54.000 0.031 0.000 0.833 257 D CB -0.153 40.650 40.800 0.006 0.000 0.961 257 D HN 0.474 nan 8.370 nan 0.000 0.470 258 A N 1.378 124.234 122.820 0.060 0.000 1.872 258 A HA 0.034 4.354 4.320 0.000 0.000 0.214 258 A C 2.374 180.078 177.584 0.200 0.000 1.187 258 A CA 1.898 53.985 52.037 0.083 0.000 0.614 258 A CB -0.675 18.427 19.000 0.171 0.000 0.826 258 A HN 0.218 nan 8.150 nan 0.000 0.442 259 A N -0.163 122.806 122.820 0.248 0.000 1.908 259 A HA -0.099 4.221 4.320 0.000 0.000 0.218 259 A C 2.161 179.965 177.584 0.367 0.000 1.181 259 A CA 1.639 53.885 52.037 0.349 0.000 0.627 259 A CB -0.645 18.452 19.000 0.161 0.000 0.818 259 A HN 0.477 nan 8.150 nan 0.000 0.445 260 L N -1.612 119.727 121.223 0.194 0.000 2.141 260 L HA -0.162 4.178 4.340 0.000 0.000 0.209 260 L C 2.592 179.489 176.870 0.045 0.000 1.094 260 L CA 1.557 56.470 54.840 0.121 0.000 0.763 260 L CB -0.647 41.457 42.059 0.075 0.000 0.908 260 L HN 0.701 nan 8.230 nan 0.000 0.437 261 H N -0.500 118.523 119.070 -0.079 0.000 2.321 261 H HA -0.230 4.326 4.556 0.000 0.000 0.300 261 H C 2.017 177.211 175.328 -0.224 0.000 1.087 261 H CA 2.032 57.951 56.048 -0.214 0.000 1.319 261 H CB -0.210 29.325 29.762 -0.378 0.000 1.379 261 H HN 0.228 nan 8.280 nan 0.000 0.501 262 Y N -0.495 119.692 120.300 -0.188 0.000 2.263 262 Y HA -0.067 4.483 4.550 0.000 0.000 0.292 262 Y C 2.474 178.140 175.900 -0.391 0.000 1.130 262 Y CA 0.869 58.819 58.100 -0.251 0.000 1.179 262 Y CB -0.706 37.796 38.460 0.070 0.000 0.998 262 Y HN 0.277 nan 8.280 nan 0.000 0.532 263 L N 0.449 121.530 121.223 -0.236 0.000 2.012 263 L HA -0.195 4.145 4.340 0.000 0.000 0.210 263 L C 2.374 179.090 176.870 -0.257 0.000 1.073 263 L CA 2.130 56.715 54.840 -0.425 0.000 0.748 263 L CB -1.130 40.854 42.059 -0.126 0.000 0.891 263 L HN 0.140 nan 8.230 nan 0.000 0.431 264 A N -0.679 122.033 122.820 -0.180 0.000 1.933 264 A HA -0.202 4.118 4.320 0.000 0.000 0.218 264 A C 2.415 179.903 177.584 -0.159 0.000 1.175 264 A CA 1.663 53.615 52.037 -0.142 0.000 0.628 264 A CB -0.548 18.392 19.000 -0.100 0.000 0.814 264 A HN 0.514 nan 8.150 nan 0.000 0.444 265 R N -0.745 119.616 120.500 -0.233 0.000 2.092 265 R HA -0.020 4.320 4.340 0.000 0.000 0.231 265 R C 1.993 178.224 176.300 -0.116 0.000 1.119 265 R CA 1.348 57.344 56.100 -0.173 0.000 0.970 265 R CB -0.446 29.734 30.300 -0.200 0.000 0.864 265 R HN 0.522 nan 8.270 nan 0.000 0.440 266 L N -0.073 121.053 121.223 -0.161 0.000 2.072 266 L HA -0.118 4.222 4.340 0.000 0.000 0.205 266 L C 2.408 179.217 176.870 -0.101 0.000 1.079 266 L CA 0.704 55.464 54.840 -0.134 0.000 0.752 266 L CB -0.366 41.543 42.059 -0.250 0.000 0.906 266 L HN -0.018 nan 8.230 nan 0.000 0.436 267 V N -0.003 119.840 119.914 -0.120 0.000 2.287 267 V HA -0.303 3.817 4.120 0.000 0.000 0.248 267 V C 2.525 178.585 176.094 -0.056 0.000 1.053 267 V CA 2.033 64.286 62.300 -0.079 0.000 1.027 267 V CB -0.356 31.422 31.823 -0.075 0.000 0.646 267 V HN 0.418 nan 8.190 nan 0.000 0.447 268 E N 0.308 120.473 120.200 -0.059 0.000 2.106 268 E HA -0.133 4.217 4.350 0.000 0.000 0.192 268 E C 2.082 178.662 176.600 -0.034 0.000 0.984 268 E CA 1.359 57.733 56.400 -0.042 0.000 0.806 268 E CB -0.409 29.267 29.700 -0.041 0.000 0.750 268 E HN 0.553 nan 8.360 nan 0.000 0.458 269 A N -0.500 122.300 122.820 -0.034 0.000 2.066 269 A HA 0.184 4.504 4.320 0.000 0.000 0.218 269 A C 1.876 179.441 177.584 -0.032 0.000 1.157 269 A CA 1.161 53.184 52.037 -0.025 0.000 0.670 269 A CB -0.743 18.256 19.000 -0.002 0.000 0.804 269 A HN 0.473 nan 8.150 nan 0.000 0.453 270 G N -0.581 108.199 108.800 -0.033 0.000 2.160 270 G HA2 -0.244 3.716 3.960 0.000 0.000 0.251 270 G HA3 -0.244 3.716 3.960 0.000 0.000 0.251 270 G C -0.124 174.756 174.900 -0.033 0.000 1.008 270 G CA 0.454 45.535 45.100 -0.032 0.000 0.724 270 G HN 0.583 nan 8.290 nan 0.000 0.514 271 D N 0.012 120.394 120.400 -0.030 0.000 2.485 271 D HA 0.445 5.085 4.640 0.000 0.000 0.221 271 D C 1.472 177.771 176.300 -0.003 0.000 1.112 271 D CA -0.710 53.274 54.000 -0.027 0.000 0.911 271 D CB 0.559 41.325 40.800 -0.057 0.000 1.019 271 D HN 0.073 nan 8.370 nan 0.000 0.516 272 L N 3.997 125.217 121.223 -0.006 0.000 2.109 272 L HA 0.089 4.429 4.340 0.000 0.000 0.207 272 L C 1.976 178.857 176.870 0.017 0.000 1.086 272 L CA 1.824 56.664 54.840 0.000 0.000 0.760 272 L CB -0.446 41.612 42.059 -0.002 0.000 0.910 272 L HN 0.386 nan 8.230 nan 0.000 0.437 273 A N -0.922 121.909 122.820 0.019 0.000 1.972 273 A HA -0.182 4.138 4.320 0.000 0.000 0.219 273 A C 2.470 180.087 177.584 0.054 0.000 1.169 273 A CA 1.825 53.880 52.037 0.031 0.000 0.635 273 A CB -0.946 18.067 19.000 0.022 0.000 0.810 273 A HN 0.648 nan 8.150 nan 0.000 0.446 274 S N 0.020 115.762 115.700 0.070 0.000 2.387 274 S HA -0.069 4.401 4.470 0.000 0.000 0.226 274 S C 1.859 176.528 174.600 0.114 0.000 1.026 274 S CA 1.124 59.397 58.200 0.122 0.000 0.972 274 S CB -0.753 62.575 63.200 0.214 0.000 0.814 274 S HN 0.454 nan 8.310 nan 0.000 0.477 275 I N 1.675 122.287 120.570 0.071 0.000 2.127 275 I HA -0.250 3.920 4.170 0.000 0.000 0.241 275 I C 2.723 178.907 176.117 0.111 0.000 1.075 275 I CA 1.360 62.689 61.300 0.047 0.000 1.334 275 I CB -0.842 37.139 38.000 -0.031 0.000 1.040 275 I HN 0.393 nan 8.210 nan 0.000 0.405 276 C N 0.448 119.796 119.300 0.080 0.000 2.413 276 C HA -0.162 4.298 4.460 0.000 0.000 0.276 276 C C 2.949 177.992 174.990 0.088 0.000 1.236 276 C CA 0.851 59.917 59.018 0.079 0.000 1.735 276 C CB -1.279 26.494 27.740 0.055 0.000 2.031 276 C HN 0.406 nan 8.230 nan 0.000 0.474 277 R N 0.258 120.809 120.500 0.085 0.000 2.070 277 R HA -0.150 4.190 4.340 0.000 0.000 0.233 277 R C 2.425 178.778 176.300 0.089 0.000 1.137 277 R CA 1.704 57.852 56.100 0.080 0.000 0.945 277 R CB -0.390 29.955 30.300 0.075 0.000 0.845 277 R HN 0.405 nan 8.270 nan 0.000 0.430 278 R N 0.956 121.526 120.500 0.116 0.000 2.081 278 R HA -0.060 4.280 4.340 0.000 0.000 0.235 278 R C 2.175 178.537 176.300 0.102 0.000 1.131 278 R CA 1.156 57.329 56.100 0.121 0.000 0.960 278 R CB -0.478 29.938 30.300 0.192 0.000 0.856 278 R HN 0.192 nan 8.270 nan 0.000 0.436 279 L N -0.398 120.917 121.223 0.153 0.000 2.046 279 L HA -0.200 4.140 4.340 0.000 0.000 0.208 279 L C 2.374 179.262 176.870 0.029 0.000 1.077 279 L CA 1.586 56.480 54.840 0.090 0.000 0.747 279 L CB -0.213 41.932 42.059 0.144 0.000 0.896 279 L HN 0.365 nan 8.230 nan 0.000 0.432 280 M N -1.461 118.182 119.600 0.071 0.000 2.117 280 M HA -0.210 4.270 4.480 0.000 0.000 0.262 280 M C 2.227 178.624 176.300 0.161 0.000 1.065 280 M CA 1.412 56.784 55.300 0.121 0.000 1.114 280 M CB -0.319 32.374 32.600 0.155 0.000 1.361 280 M HN 0.078 nan 8.290 nan 0.000 0.408 281 V N 0.836 120.802 119.914 0.087 0.000 2.287 281 V HA -0.290 3.830 4.120 0.000 0.000 0.248 281 V C 2.177 178.254 176.094 -0.029 0.000 1.053 281 V CA 1.937 64.258 62.300 0.035 0.000 1.027 281 V CB -0.600 31.219 31.823 -0.007 0.000 0.646 281 V HN 0.420 nan 8.190 nan 0.000 0.447 282 I N 0.644 121.172 120.570 -0.070 0.000 2.142 282 I HA -0.174 3.996 4.170 0.000 0.000 0.240 282 I C 2.660 178.693 176.117 -0.139 0.000 1.078 282 I CA 1.823 63.038 61.300 -0.141 0.000 1.343 282 I CB -1.054 36.821 38.000 -0.209 0.000 1.046 282 I HN 0.394 nan 8.210 nan 0.000 0.405 283 G N -0.120 108.592 108.800 -0.145 0.000 2.469 283 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 283 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 283 G C 1.471 176.211 174.900 -0.267 0.000 1.150 283 G CA 0.965 45.922 45.100 -0.238 0.000 0.763 283 G HN 0.309 nan 8.290 nan 0.000 0.561 284 Y N -0.032 120.217 120.300 -0.085 0.000 2.347 284 Y HA 0.161 4.711 4.550 0.000 0.000 0.294 284 Y C 2.660 178.499 175.900 -0.101 0.000 1.117 284 Y CA 0.963 59.019 58.100 -0.074 0.000 1.184 284 Y CB -0.060 38.367 38.460 -0.055 0.000 1.047 284 Y HN 0.284 nan 8.280 nan 0.000 0.546 285 E N 0.150 120.329 120.200 -0.036 0.000 2.047 285 E HA -0.185 4.165 4.350 0.000 0.000 0.191 285 E C 0.949 177.440 176.600 -0.182 0.000 0.987 285 E CA 1.620 57.864 56.400 -0.259 0.000 0.799 285 E CB 0.070 29.460 29.700 -0.517 0.000 0.752 285 E HN 0.416 nan 8.360 nan 0.000 0.449 286 D N -0.704 119.609 120.400 -0.144 0.000 2.380 286 D HA 0.040 4.680 4.640 0.000 0.000 0.212 286 D C 1.732 177.991 176.300 -0.069 0.000 1.021 286 D CA 0.290 54.226 54.000 -0.105 0.000 0.884 286 D CB 0.449 41.174 40.800 -0.125 0.000 1.001 286 D HN 0.199 nan 8.370 nan 0.000 0.506 287 I N 0.463 120.983 120.570 -0.083 0.000 2.685 287 I HA 0.130 4.300 4.170 0.000 0.000 0.251 287 I C 1.948 178.036 176.117 -0.049 0.000 1.102 287 I CA 0.879 62.133 61.300 -0.076 0.000 1.442 287 I CB -0.510 37.421 38.000 -0.114 0.000 1.194 287 I HN 0.059 nan 8.210 nan 0.000 0.448 288 G N 1.296 110.063 108.800 -0.055 0.000 2.690 288 G HA2 -0.368 3.592 3.960 0.000 0.000 0.334 288 G HA3 -0.368 3.592 3.960 0.000 0.000 0.334 288 G C 1.013 175.917 174.900 0.008 0.000 1.250 288 G CA 0.856 45.965 45.100 0.016 0.000 0.994 288 G HN 0.335 nan 8.290 nan 0.000 0.549 289 L N 2.520 123.777 121.223 0.057 0.000 2.552 289 L HA 0.231 4.571 4.340 0.000 0.000 0.227 289 L C 3.026 179.943 176.870 0.078 0.000 1.146 289 L CA 0.876 55.765 54.840 0.081 0.000 0.858 289 L CB -0.567 41.581 42.059 0.147 0.000 0.969 289 L HN 0.630 nan 8.230 nan 0.000 0.451 290 G N -0.086 108.736 108.800 0.038 0.000 2.422 290 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 290 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 290 G C 0.692 175.590 174.900 -0.004 0.000 1.140 290 G CA 0.468 45.584 45.100 0.027 0.000 0.775 290 G HN 0.344 nan 8.290 nan 0.000 0.545 291 N N -0.867 117.796 118.700 -0.061 0.000 2.839 291 N HA 0.243 4.983 4.740 0.000 0.000 0.230 291 N C -2.348 173.052 175.510 -0.183 0.000 1.388 291 N CA -1.194 51.787 53.050 -0.114 0.000 0.747 291 N CB 1.586 40.020 38.487 -0.088 0.000 1.411 291 N HN -0.190 nan 8.380 nan 0.000 0.556 292 P HA -0.049 nan 4.420 nan 0.000 0.218 292 P C 1.073 178.238 177.300 -0.225 0.000 1.148 292 P CA 1.111 64.053 63.100 -0.263 0.000 0.822 292 P CB 0.404 31.850 31.700 -0.424 0.000 0.784 293 A N -0.064 122.617 122.820 -0.230 0.000 1.930 293 A HA -0.064 4.256 4.320 0.000 0.000 0.217 293 A C 2.294 179.797 177.584 -0.135 0.000 1.175 293 A CA 1.930 53.876 52.037 -0.152 0.000 0.627 293 A CB -1.491 17.435 19.000 -0.123 0.000 0.815 293 A HN 0.203 nan 8.150 nan 0.000 0.443 294 A N -0.252 122.479 122.820 -0.147 0.000 1.929 294 A HA 0.268 4.588 4.320 0.000 0.000 0.216 294 A C 2.457 179.919 177.584 -0.203 0.000 1.176 294 A CA 1.710 53.663 52.037 -0.141 0.000 0.628 294 A CB -0.865 18.064 19.000 -0.119 0.000 0.816 294 A HN 0.962 nan 8.150 nan 0.000 0.444 295 A N 0.000 122.644 122.820 -0.294 0.000 1.902 295 A HA 0.176 4.497 4.320 0.000 0.000 0.217 295 A C 2.467 179.724 177.584 -0.545 0.000 1.181 295 A CA 1.956 53.663 52.037 -0.550 0.000 0.623 295 A CB -0.919 17.618 19.000 -0.772 0.000 0.818 295 A HN 0.994 nan 8.150 nan 0.000 0.443 296 A N -0.215 122.436 122.820 -0.282 0.000 1.930 296 A HA -0.135 4.185 4.320 0.000 0.000 0.217 296 A C 2.197 179.742 177.584 -0.064 0.000 1.175 296 A CA 1.355 53.340 52.037 -0.086 0.000 0.627 296 A CB -0.440 18.544 19.000 -0.026 0.000 0.815 296 A HN 0.533 nan 8.150 nan 0.000 0.443 297 R N -0.768 119.679 120.500 -0.088 0.000 2.189 297 R HA -0.064 4.276 4.340 0.000 0.000 0.223 297 R C 1.934 178.205 176.300 -0.050 0.000 1.092 297 R CA 1.464 57.530 56.100 -0.056 0.000 0.989 297 R CB -0.564 29.703 30.300 -0.056 0.000 0.876 297 R HN 0.517 nan 8.270 nan 0.000 0.457 298 T N 0.615 115.118 114.554 -0.086 0.000 2.788 298 T HA -0.088 4.263 4.350 0.000 0.000 0.268 298 T C 1.962 176.659 174.700 -0.005 0.000 1.044 298 T CA 1.204 63.269 62.100 -0.060 0.000 1.139 298 T CB -0.061 68.737 68.868 -0.117 0.000 0.867 298 T HN 0.020 nan 8.240 nan 0.000 0.454 299 V N 2.070 121.993 119.914 0.016 0.000 2.358 299 V HA -0.163 3.957 4.120 0.000 0.000 0.246 299 V C 2.243 178.356 176.094 0.031 0.000 1.047 299 V CA 1.619 63.951 62.300 0.055 0.000 1.035 299 V CB -0.821 31.060 31.823 0.097 0.000 0.658 299 V HN 0.413 nan 8.190 nan 0.000 0.452 300 N N 1.065 119.775 118.700 0.016 0.000 2.069 300 N HA -0.157 4.583 4.740 0.000 0.000 0.191 300 N C 1.883 177.399 175.510 0.011 0.000 1.031 300 N CA 1.773 54.830 53.050 0.011 0.000 0.852 300 N CB -0.589 37.900 38.487 0.002 0.000 1.018 300 N HN 0.476 nan 8.380 nan 0.000 0.423 301 A N 0.312 123.136 122.820 0.007 0.000 1.902 301 A HA -0.089 4.231 4.320 0.000 0.000 0.217 301 A C 2.372 179.967 177.584 0.019 0.000 1.181 301 A CA 1.266 53.309 52.037 0.011 0.000 0.623 301 A CB -0.867 18.139 19.000 0.008 0.000 0.818 301 A HN 0.130 nan 8.150 nan 0.000 0.443 302 V N 0.103 120.032 119.914 0.025 0.000 2.343 302 V HA -0.251 3.869 4.120 0.000 0.000 0.247 302 V C 2.565 178.674 176.094 0.026 0.000 1.051 302 V CA 1.901 64.220 62.300 0.031 0.000 1.036 302 V CB -0.689 31.160 31.823 0.043 0.000 0.654 302 V HN 0.576 nan 8.190 nan 0.000 0.451 303 L N -0.095 121.143 121.223 0.024 0.000 2.042 303 L HA -0.192 4.148 4.340 0.000 0.000 0.210 303 L C 2.732 179.611 176.870 0.014 0.000 1.076 303 L CA 1.678 56.530 54.840 0.019 0.000 0.749 303 L CB -0.801 41.269 42.059 0.018 0.000 0.893 303 L HN 0.378 nan 8.230 nan 0.000 0.432 304 A N -0.037 122.791 122.820 0.013 0.000 1.877 304 A HA -0.184 4.136 4.320 0.000 0.000 0.216 304 A C 2.525 180.115 177.584 0.010 0.000 1.186 304 A CA 1.782 53.825 52.037 0.010 0.000 0.620 304 A CB -0.743 18.262 19.000 0.009 0.000 0.822 304 A HN 0.412 nan 8.150 nan 0.000 0.443 305 A N -0.315 122.512 122.820 0.012 0.000 1.933 305 A HA -0.181 4.139 4.320 0.000 0.000 0.218 305 A C 1.910 179.500 177.584 0.010 0.000 1.175 305 A CA 1.749 53.792 52.037 0.011 0.000 0.628 305 A CB -0.540 18.470 19.000 0.016 0.000 0.814 305 A HN 0.640 nan 8.150 nan 0.000 0.444 306 E N -0.281 119.926 120.200 0.012 0.000 2.077 306 E HA -0.182 4.168 4.350 0.000 0.000 0.193 306 E C 2.057 178.662 176.600 0.007 0.000 0.989 306 E CA 1.427 57.833 56.400 0.010 0.000 0.800 306 E CB -0.106 29.602 29.700 0.013 0.000 0.746 306 E HN 0.592 nan 8.360 nan 0.000 0.452 307 K N 0.205 120.609 120.400 0.007 0.000 2.103 307 K HA -0.062 4.258 4.320 0.000 0.000 0.204 307 K C 2.109 178.711 176.600 0.004 0.000 1.052 307 K CA 0.764 57.054 56.287 0.005 0.000 0.945 307 K CB 0.060 32.564 32.500 0.006 0.000 0.722 307 K HN 0.100 nan 8.250 nan 0.000 0.443 308 L N 0.013 121.238 121.223 0.004 0.000 2.127 308 L HA 0.052 4.392 4.340 0.000 0.000 0.203 308 L C 1.007 177.878 176.870 0.000 0.000 1.080 308 L CA 0.501 55.342 54.840 0.002 0.000 0.768 308 L CB -0.626 41.435 42.059 0.002 0.000 0.924 308 L HN 0.351 nan 8.230 nan 0.000 0.444 309 G N 0.299 109.100 108.800 0.000 0.000 2.787 309 G HA2 -0.241 3.719 3.960 0.000 0.000 0.685 309 G HA3 -0.241 3.719 3.960 0.000 0.000 0.685 309 G C -0.587 174.311 174.900 -0.004 0.000 1.437 309 G CA -0.803 44.296 45.100 -0.002 0.000 0.872 309 G HN 0.069 nan 8.290 nan 0.000 0.566 310 L N 2.189 123.408 121.223 -0.007 0.000 2.461 310 L HA 0.248 4.588 4.340 0.000 0.000 0.272 310 L C 0.191 177.056 176.870 -0.009 0.000 1.197 310 L CA -0.971 53.863 54.840 -0.010 0.000 0.836 310 L CB 0.760 42.810 42.059 -0.015 0.000 1.105 310 L HN 0.652 nan 8.230 nan 0.000 0.477 311 P HA -0.105 nan 4.420 nan 0.000 0.220 311 P C 0.801 178.097 177.300 -0.008 0.000 1.152 311 P CA 0.852 63.946 63.100 -0.010 0.000 0.812 311 P CB 0.126 31.820 31.700 -0.009 0.000 0.792 312 E N 0.773 120.970 120.200 -0.005 0.000 2.409 312 E HA -0.062 4.288 4.350 0.000 0.000 0.198 312 E C 1.816 178.415 176.600 -0.001 0.000 1.024 312 E CA 0.970 57.368 56.400 -0.003 0.000 0.861 312 E CB -0.909 28.790 29.700 -0.001 0.000 0.788 312 E HN 0.215 nan 8.360 nan 0.000 0.521 313 A N 2.915 125.734 122.820 -0.002 0.000 2.076 313 A HA -0.217 4.103 4.320 0.000 0.000 0.220 313 A C 2.344 179.929 177.584 0.001 0.000 1.160 313 A CA 1.553 53.591 52.037 0.001 0.000 0.653 313 A CB -0.824 18.175 19.000 -0.000 0.000 0.801 313 A HN 0.391 nan 8.150 nan 0.000 0.455 314 R N 0.059 120.557 120.500 -0.004 0.000 2.152 314 R HA -0.057 4.283 4.340 0.000 0.000 0.232 314 R C 1.582 177.885 176.300 0.004 0.000 1.117 314 R CA 1.722 57.819 56.100 -0.004 0.000 0.981 314 R CB -0.671 29.622 30.300 -0.012 0.000 0.870 314 R HN 0.498 nan 8.270 nan 0.000 0.451 315 I N 2.179 122.751 120.570 0.005 0.000 2.193 315 I HA -0.107 4.063 4.170 0.000 0.000 0.240 315 I C -0.462 175.662 176.117 0.011 0.000 1.084 315 I CA 0.583 61.888 61.300 0.007 0.000 1.365 315 I CB -1.286 36.717 38.000 0.004 0.000 1.064 315 I HN 0.125 nan 8.210 nan 0.000 0.410 316 P HA -0.155 nan 4.420 nan 0.000 0.218 316 P C 1.917 179.230 177.300 0.021 0.000 1.148 316 P CA 1.604 64.712 63.100 0.013 0.000 0.822 316 P CB -0.054 31.652 31.700 0.011 0.000 0.784 317 L N -0.530 120.710 121.223 0.028 0.000 2.056 317 L HA -0.102 4.238 4.340 0.000 0.000 0.207 317 L C 2.836 179.744 176.870 0.063 0.000 1.078 317 L CA 1.506 56.377 54.840 0.050 0.000 0.749 317 L CB -1.421 40.668 42.059 0.050 0.000 0.901 317 L HN -0.072 nan 8.230 nan 0.000 0.433 318 A N 0.259 123.106 122.820 0.046 0.000 1.883 318 A HA -0.272 4.048 4.320 0.000 0.000 0.217 318 A C 1.922 179.528 177.584 0.038 0.000 1.186 318 A CA 2.250 54.315 52.037 0.046 0.000 0.624 318 A CB -0.663 18.354 19.000 0.028 0.000 0.822 318 A HN 0.358 nan 8.150 nan 0.000 0.444 319 D N -0.432 119.982 120.400 0.024 0.000 2.104 319 D HA -0.150 4.490 4.640 0.000 0.000 0.194 319 D C 2.201 178.506 176.300 0.008 0.000 0.994 319 D CA 2.155 56.163 54.000 0.013 0.000 0.830 319 D CB -0.493 40.311 40.800 0.007 0.000 0.959 319 D HN 0.480 nan 8.370 nan 0.000 0.452 320 V N -1.629 118.292 119.914 0.011 0.000 2.591 320 V HA -0.094 4.026 4.120 0.000 0.000 0.249 320 V C 2.355 178.446 176.094 -0.004 0.000 1.053 320 V CA 0.720 63.017 62.300 -0.005 0.000 1.068 320 V CB -0.770 31.046 31.823 -0.011 0.000 0.689 320 V HN 0.001 nan 8.190 nan 0.000 0.462 321 V N 0.747 120.681 119.914 0.034 0.000 2.252 321 V HA -0.256 3.864 4.120 0.000 0.000 0.249 321 V C 2.720 178.819 176.094 0.007 0.000 1.056 321 V CA 2.505 64.827 62.300 0.037 0.000 1.022 321 V CB -0.640 31.267 31.823 0.140 0.000 0.641 321 V HN 0.480 nan 8.190 nan 0.000 0.445 322 V N 0.297 120.222 119.914 0.018 0.000 2.287 322 V HA -0.295 3.825 4.120 0.000 0.000 0.248 322 V C 2.394 178.482 176.094 -0.011 0.000 1.053 322 V CA 2.394 64.698 62.300 0.007 0.000 1.027 322 V CB -0.786 31.044 31.823 0.011 0.000 0.646 322 V HN 0.626 nan 8.190 nan 0.000 0.447 323 D N 0.129 120.519 120.400 -0.017 0.000 2.104 323 D HA -0.163 4.477 4.640 0.000 0.000 0.194 323 D C 2.060 178.333 176.300 -0.046 0.000 0.994 323 D CA 1.545 55.527 54.000 -0.030 0.000 0.830 323 D CB -0.218 40.561 40.800 -0.034 0.000 0.959 323 D HN 0.381 nan 8.370 nan 0.000 0.452 324 L N -0.280 120.908 121.223 -0.059 0.000 2.046 324 L HA -0.181 4.159 4.340 0.000 0.000 0.208 324 L C 2.851 179.678 176.870 -0.073 0.000 1.077 324 L CA 0.860 55.651 54.840 -0.082 0.000 0.747 324 L CB -0.482 41.511 42.059 -0.111 0.000 0.896 324 L HN 0.218 nan 8.230 nan 0.000 0.432 325 C N -0.095 119.170 119.300 -0.059 0.000 2.413 325 C HA -0.153 4.307 4.460 0.000 0.000 0.277 325 C C 2.332 177.303 174.990 -0.032 0.000 1.265 325 C CA 0.700 59.691 59.018 -0.045 0.000 1.752 325 C CB -0.749 26.976 27.740 -0.024 0.000 1.998 325 C HN 0.435 nan 8.230 nan 0.000 0.489 326 L N -0.359 120.848 121.223 -0.027 0.000 2.728 326 L HA 0.163 4.503 4.340 0.000 0.000 0.238 326 L C 0.692 177.550 176.870 -0.022 0.000 1.143 326 L CA 0.011 54.839 54.840 -0.019 0.000 0.937 326 L CB -0.208 41.844 42.059 -0.013 0.000 1.225 326 L HN 0.082 nan 8.230 nan 0.000 0.507 327 S N 0.313 115.994 115.700 -0.032 0.000 2.610 327 S HA 0.379 4.849 4.470 0.000 0.000 0.273 327 S C -2.242 172.342 174.600 -0.026 0.000 1.274 327 S CA -1.014 57.167 58.200 -0.032 0.000 1.023 327 S CB 1.124 64.294 63.200 -0.049 0.000 0.962 327 S HN -0.079 nan 8.310 nan 0.000 0.523 328 P HA 0.120 nan 4.420 nan 0.000 0.265 328 P C -0.769 176.524 177.300 -0.012 0.000 1.193 328 P CA -0.065 63.031 63.100 -0.006 0.000 0.765 328 P CB 0.357 32.062 31.700 0.009 0.000 0.823 329 K N 1.560 121.954 120.400 -0.009 0.000 2.138 329 K HA 0.592 4.912 4.320 0.000 0.000 0.263 329 K C -0.217 176.387 176.600 0.007 0.000 0.965 329 K CA -0.392 55.888 56.287 -0.012 0.000 0.868 329 K CB 1.769 34.259 32.500 -0.017 0.000 1.083 329 K HN 0.273 nan 8.250 nan 0.000 0.443 330 S N 1.617 117.326 115.700 0.014 0.000 2.614 330 S HA 0.217 4.687 4.470 0.000 0.000 0.275 330 S C -0.355 174.282 174.600 0.061 0.000 1.161 330 S CA -0.772 57.454 58.200 0.043 0.000 0.969 330 S CB 0.420 63.658 63.200 0.064 0.000 1.059 330 S HN 0.703 nan 8.310 nan 0.000 0.482 331 N N 2.679 121.432 118.700 0.088 0.000 2.234 331 N HA 0.050 4.790 4.740 0.000 0.000 0.227 331 N C 1.162 176.789 175.510 0.195 0.000 1.151 331 N CA 0.395 53.543 53.050 0.162 0.000 0.865 331 N CB 0.054 38.654 38.487 0.189 0.000 1.066 331 N HN 0.464 nan 8.380 nan 0.000 0.515 332 S N 0.160 115.947 115.700 0.147 0.000 2.368 332 S HA -0.034 4.436 4.470 0.000 0.000 0.225 332 S C 2.043 176.779 174.600 0.227 0.000 1.030 332 S CA 0.857 59.143 58.200 0.142 0.000 0.999 332 S CB -0.599 62.675 63.200 0.123 0.000 0.844 332 S HN 0.358 nan 8.310 nan 0.000 0.459 333 A N 0.789 123.750 122.820 0.236 0.000 1.898 333 A HA 0.036 4.356 4.320 0.000 0.000 0.216 333 A C 2.079 179.753 177.584 0.149 0.000 1.181 333 A CA 1.408 53.545 52.037 0.167 0.000 0.620 333 A CB -1.286 17.772 19.000 0.097 0.000 0.819 333 A HN 0.668 nan 8.150 nan 0.000 0.442 334 Y N 0.415 120.745 120.300 0.049 0.000 2.128 334 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 334 Y C 2.236 178.147 175.900 0.019 0.000 1.154 334 Y CA 2.256 60.371 58.100 0.025 0.000 1.149 334 Y CB -0.287 38.188 38.460 0.025 0.000 0.976 334 Y HN 0.225 nan 8.280 nan 0.000 0.505 335 M N -0.189 119.330 119.600 -0.135 0.000 2.254 335 M HA -0.052 4.428 4.480 0.000 0.000 0.265 335 M C 2.461 178.698 176.300 -0.104 0.000 1.066 335 M CA 1.335 56.502 55.300 -0.223 0.000 1.123 335 M CB -1.536 31.018 32.600 -0.078 0.000 1.388 335 M HN 0.473 nan 8.290 nan 0.000 0.425 336 A N 0.618 123.445 122.820 0.012 0.000 1.883 336 A HA -0.180 4.140 4.320 0.000 0.000 0.217 336 A C 2.206 179.763 177.584 -0.045 0.000 1.186 336 A CA 1.503 53.589 52.037 0.081 0.000 0.624 336 A CB -0.914 18.207 19.000 0.202 0.000 0.822 336 A HN 0.413 nan 8.150 nan 0.000 0.444 337 L N -0.226 120.944 121.223 -0.088 0.000 2.093 337 L HA -0.102 4.238 4.340 0.000 0.000 0.208 337 L C 1.529 178.273 176.870 -0.210 0.000 1.085 337 L CA 2.276 57.025 54.840 -0.151 0.000 0.755 337 L CB -0.590 41.416 42.059 -0.089 0.000 0.904 337 L HN 0.297 nan 8.230 nan 0.000 0.435 338 D N -0.289 119.975 120.400 -0.227 0.000 2.178 338 D HA -0.107 4.533 4.640 0.000 0.000 0.201 338 D C 2.187 178.373 176.300 -0.189 0.000 0.980 338 D CA 1.316 55.177 54.000 -0.232 0.000 0.842 338 D CB -0.020 40.576 40.800 -0.340 0.000 0.948 338 D HN 0.481 nan 8.370 nan 0.000 0.472 339 A N 0.659 123.377 122.820 -0.171 0.000 1.929 339 A HA 0.051 4.371 4.320 0.000 0.000 0.216 339 A C 2.263 179.656 177.584 -0.319 0.000 1.176 339 A CA 1.786 53.761 52.037 -0.102 0.000 0.628 339 A CB -0.512 18.547 19.000 0.097 0.000 0.816 339 A HN 0.217 nan 8.150 nan 0.000 0.444 340 A N -0.273 122.109 122.820 -0.729 0.000 1.898 340 A HA 0.019 4.339 4.320 0.000 0.000 0.216 340 A C 2.138 179.473 177.584 -0.414 0.000 1.181 340 A CA 1.351 52.755 52.037 -1.055 0.000 0.620 340 A CB -0.553 17.852 19.000 -0.992 0.000 0.819 340 A HN 0.446 nan 8.150 nan 0.000 0.442 341 L N -0.717 120.341 121.223 -0.275 0.000 2.083 341 L HA -0.195 4.145 4.340 0.000 0.000 0.209 341 L C 3.087 179.893 176.870 -0.108 0.000 1.083 341 L CA 0.978 55.724 54.840 -0.156 0.000 0.752 341 L CB -0.449 41.534 42.059 -0.128 0.000 0.899 341 L HN 0.447 nan 8.230 nan 0.000 0.433 342 A N -0.161 122.596 122.820 -0.104 0.000 1.908 342 A HA -0.257 4.063 4.320 0.000 0.000 0.218 342 A C 1.901 179.470 177.584 -0.025 0.000 1.181 342 A CA 2.116 54.121 52.037 -0.053 0.000 0.627 342 A CB -0.566 18.411 19.000 -0.038 0.000 0.818 342 A HN 0.345 nan 8.150 nan 0.000 0.445 343 D N -0.181 120.209 120.400 -0.016 0.000 2.117 343 D HA -0.109 4.531 4.640 0.000 0.000 0.197 343 D C 1.745 178.052 176.300 0.012 0.000 0.987 343 D CA 1.105 55.124 54.000 0.032 0.000 0.829 343 D CB -0.294 40.573 40.800 0.111 0.000 0.961 343 D HN 0.520 nan 8.370 nan 0.000 0.460 344 I N 0.248 120.806 120.570 -0.019 0.000 2.353 344 I HA -0.172 3.998 4.170 0.000 0.000 0.248 344 I C 2.306 178.414 176.117 -0.014 0.000 1.119 344 I CA 0.848 62.138 61.300 -0.016 0.000 1.417 344 I CB 0.032 38.012 38.000 -0.034 0.000 1.078 344 I HN -0.112 nan 8.210 nan 0.000 0.421 345 R N 0.506 120.993 120.500 -0.021 0.000 2.148 345 R HA -0.103 4.237 4.340 0.000 0.000 0.223 345 R C 1.388 177.683 176.300 -0.007 0.000 1.088 345 R CA 0.913 57.003 56.100 -0.016 0.000 0.985 345 R CB -0.110 30.177 30.300 -0.022 0.000 0.880 345 R HN 0.375 nan 8.270 nan 0.000 0.451 346 E N -0.363 119.835 120.200 -0.002 0.000 2.445 346 E HA 0.081 4.431 4.350 0.000 0.000 0.189 346 E C 0.521 177.127 176.600 0.009 0.000 1.069 346 E CA 0.212 56.615 56.400 0.005 0.000 0.871 346 E CB 0.624 30.330 29.700 0.011 0.000 0.991 346 E HN 0.469 nan 8.360 nan 0.000 0.481 347 G N 1.956 110.761 108.800 0.007 0.000 2.168 347 G HA2 -0.385 3.575 3.960 0.000 0.000 0.257 347 G HA3 -0.385 3.575 3.960 0.000 0.000 0.257 347 G C 0.809 175.719 174.900 0.017 0.000 0.997 347 G CA 0.760 45.865 45.100 0.009 0.000 0.708 347 G HN 0.300 nan 8.290 nan 0.000 0.520 348 K N 0.156 120.571 120.400 0.026 0.000 2.486 348 K HA 0.456 4.776 4.320 0.000 0.000 0.194 348 K C 1.672 178.299 176.600 0.044 0.000 1.033 348 K CA 0.483 56.793 56.287 0.038 0.000 1.004 348 K CB 0.219 32.750 32.500 0.052 0.000 0.798 348 K HN 0.647 nan 8.250 nan 0.000 0.495 349 A N 1.193 124.035 122.820 0.037 0.000 2.407 349 A HA 0.477 4.797 4.320 0.000 0.000 0.248 349 A C 0.588 178.191 177.584 0.031 0.000 1.082 349 A CA 0.019 52.079 52.037 0.039 0.000 0.785 349 A CB 0.418 19.433 19.000 0.025 0.000 1.020 349 A HN 0.292 nan 8.150 nan 0.000 0.489 350 G N 0.190 109.011 108.800 0.035 0.000 2.820 350 G HA2 0.536 4.496 3.960 0.000 0.000 0.291 350 G HA3 0.536 4.496 3.960 0.000 0.000 0.291 350 G C -0.923 173.990 174.900 0.021 0.000 1.323 350 G CA -0.592 44.525 45.100 0.028 0.000 1.055 350 G HN 0.641 nan 8.290 nan 0.000 0.520 351 D N -0.567 119.843 120.400 0.016 0.000 2.357 351 D HA 0.235 4.875 4.640 0.000 0.000 0.242 351 D C 0.496 176.800 176.300 0.005 0.000 1.153 351 D CA -0.109 53.895 54.000 0.008 0.000 0.918 351 D CB 1.751 42.555 40.800 0.006 0.000 1.181 351 D HN -0.001 nan 8.370 nan 0.000 0.435 352 V N 3.681 123.591 119.914 -0.006 0.000 2.493 352 V HA 0.050 4.170 4.120 0.000 0.000 0.292 352 V C -1.855 174.215 176.094 -0.041 0.000 1.016 352 V CA -0.961 61.325 62.300 -0.022 0.000 1.097 352 V CB 0.283 32.088 31.823 -0.030 0.000 0.947 352 V HN 0.418 nan 8.190 nan 0.000 0.479 353 P HA 0.044 nan 4.420 nan 0.000 0.266 353 P C 0.514 177.733 177.300 -0.135 0.000 1.195 353 P CA -0.012 63.039 63.100 -0.081 0.000 0.768 353 P CB 0.514 32.138 31.700 -0.127 0.000 0.838 354 D N 1.265 121.663 120.400 -0.003 0.000 2.133 354 D HA -0.207 4.433 4.640 0.000 0.000 0.195 354 D C 1.632 177.945 176.300 0.022 0.000 0.997 354 D CA 1.530 55.544 54.000 0.022 0.000 0.840 354 D CB -0.488 40.352 40.800 0.067 0.000 0.947 354 D HN 0.636 nan 8.370 nan 0.000 0.452 355 H N 0.006 119.093 119.070 0.028 0.000 2.545 355 H HA 0.010 4.566 4.556 0.000 0.000 0.282 355 H C 1.837 177.206 175.328 0.069 0.000 1.020 355 H CA 0.497 56.584 56.048 0.064 0.000 1.243 355 H CB -0.474 29.331 29.762 0.071 0.000 1.377 355 H HN 0.213 nan 8.280 nan 0.000 0.581 356 L N 0.417 121.426 121.223 -0.357 0.000 2.616 356 L HA 0.209 4.549 4.340 0.000 0.000 0.229 356 L C 0.929 177.706 176.870 -0.154 0.000 1.110 356 L CA -0.186 54.506 54.840 -0.247 0.000 0.884 356 L CB 0.142 42.057 42.059 -0.240 0.000 1.115 356 L HN -0.036 nan 8.230 nan 0.000 0.481 357 R N 0.950 121.386 120.500 -0.107 0.000 2.694 357 R HA 0.031 4.371 4.340 0.000 0.000 0.268 357 R C -0.161 176.116 176.300 -0.038 0.000 1.061 357 R CA -0.390 55.679 56.100 -0.051 0.000 1.133 357 R CB 0.377 30.663 30.300 -0.023 0.000 1.020 357 R HN -0.121 nan 8.270 nan 0.000 0.475 358 D N 0.832 121.245 120.400 0.022 0.000 2.382 358 D HA -0.034 4.606 4.640 0.000 0.000 0.259 358 D C 0.851 177.186 176.300 0.058 0.000 1.224 358 D CA 0.190 54.238 54.000 0.080 0.000 0.894 358 D CB 0.867 41.809 40.800 0.237 0.000 1.127 358 D HN 0.503 nan 8.370 nan 0.000 0.487 359 S N 3.394 119.042 115.700 -0.086 0.000 2.481 359 S HA -0.139 4.331 4.470 0.000 0.000 0.231 359 S C 1.404 175.873 174.600 -0.219 0.000 0.996 359 S CA 0.453 58.555 58.200 -0.163 0.000 0.942 359 S CB -0.275 62.781 63.200 -0.239 0.000 0.768 359 S HN 0.596 nan 8.310 nan 0.000 0.520 360 H N -0.091 118.933 119.070 -0.077 0.000 2.556 360 H HA 0.258 4.814 4.556 0.000 0.000 0.268 360 H C -0.294 174.773 175.328 -0.435 0.000 0.996 360 H CA 0.571 56.472 56.048 -0.245 0.000 1.157 360 H CB -0.108 29.460 29.762 -0.323 0.000 1.355 360 H HN 0.496 nan 8.280 nan 0.000 0.597 369 R N 0.661 121.177 120.500 0.027 0.000 2.288 369 R HA 0.302 4.642 4.340 0.000 0.000 0.330 369 R C 0.672 176.985 176.300 0.021 0.000 1.069 369 R CA 1.014 57.129 56.100 0.024 0.000 0.941 369 R CB 0.081 30.395 30.300 0.024 0.000 0.998 369 R HN 0.849 nan 8.270 nan 0.000 0.452 370 G N 1.784 110.602 108.800 0.030 0.000 2.205 370 G HA2 -0.291 3.669 3.960 0.000 0.000 0.261 370 G HA3 -0.291 3.669 3.960 0.000 0.000 0.261 370 G C 0.214 175.178 174.900 0.106 0.000 0.980 370 G CA 0.132 45.256 45.100 0.039 0.000 0.632 370 G HN 0.527 nan 8.290 nan 0.000 0.533 371 V N 0.779 120.747 119.914 0.092 0.000 2.555 371 V HA 0.523 4.643 4.120 0.000 0.000 0.286 371 V C 1.578 177.742 176.094 0.117 0.000 1.044 371 V CA 2.208 64.562 62.300 0.090 0.000 1.026 371 V CB 0.905 32.759 31.823 0.052 0.000 0.981 371 V HN 2.142 nan 8.190 nan 0.000 0.480 372 G N 4.809 113.672 108.800 0.105 0.000 2.259 372 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 372 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 372 G C 0.094 175.049 174.900 0.091 0.000 1.001 372 G CA 0.164 45.300 45.100 0.061 0.000 0.627 372 G HN 1.216 nan 8.290 nan 0.000 0.501 373 Y N 3.696 124.048 120.300 0.087 0.000 2.721 373 Y HA 0.424 4.974 4.550 0.000 0.000 0.329 373 Y C 0.667 176.644 175.900 0.128 0.000 1.211 373 Y CA 0.538 58.712 58.100 0.123 0.000 1.512 373 Y CB 0.442 38.985 38.460 0.140 0.000 1.249 373 Y HN 0.378 nan 8.280 nan 0.000 0.549 374 Q N 6.548 125.965 119.800 -0.638 0.000 2.307 374 Q HA 0.125 4.465 4.340 0.000 0.000 0.262 374 Q C -1.571 173.992 176.000 -0.729 0.000 0.961 374 Q CA -0.954 54.593 55.803 -0.426 0.000 0.882 374 Q CB 1.954 30.525 28.738 -0.279 0.000 1.264 374 Q HN 0.745 nan 8.270 nan 0.000 0.446 375 Y N 4.758 124.859 120.300 -0.332 0.000 2.477 375 Y HA 0.207 4.757 4.550 0.000 0.000 0.349 375 Y C -1.965 173.937 175.900 0.004 0.000 0.977 375 Y CA -2.386 55.602 58.100 -0.188 0.000 1.214 375 Y CB 0.978 39.359 38.460 -0.132 0.000 1.124 375 Y HN 0.515 nan 8.280 nan 0.000 0.521 376 P HA -0.239 nan 4.420 nan 0.000 0.216 376 P C 1.157 178.334 177.300 -0.205 0.000 1.150 376 P CA 1.905 64.859 63.100 -0.245 0.000 0.843 376 P CB 0.147 31.615 31.700 -0.387 0.000 0.787 377 H N -2.164 116.646 119.070 -0.433 0.000 2.518 377 H HA -0.071 4.485 4.556 0.000 0.000 0.289 377 H C 1.640 176.954 175.328 -0.023 0.000 1.051 377 H CA 1.138 57.021 56.048 -0.274 0.000 1.280 377 H CB -0.763 28.734 29.762 -0.441 0.000 1.380 377 H HN 0.494 nan 8.280 nan 0.000 0.566 378 H N -1.231 117.909 119.070 0.116 0.000 2.548 378 H HA 0.049 4.605 4.556 0.000 0.000 0.268 378 H C 0.045 175.201 175.328 -0.287 0.000 0.975 378 H CA -0.368 55.638 56.048 -0.069 0.000 1.195 378 H CB 0.299 29.953 29.762 -0.181 0.000 1.397 378 H HN 0.059 nan 8.280 nan 0.000 0.572 379 F N 0.416 120.415 119.950 0.081 0.000 2.497 379 F HA 0.138 4.665 4.527 0.000 0.000 0.331 379 F C 0.498 176.310 175.800 0.019 0.000 1.060 379 F CA -1.410 56.602 58.000 0.020 0.000 0.989 379 F CB 0.768 39.741 39.000 -0.045 0.000 1.245 379 F HN -0.083 nan 8.300 nan 0.000 0.486 380 D N 0.787 121.306 120.400 0.197 0.000 2.443 380 D HA 0.050 4.690 4.640 0.000 0.000 0.239 380 D C 0.172 176.527 176.300 0.090 0.000 1.136 380 D CA 0.781 54.840 54.000 0.098 0.000 0.879 380 D CB 0.509 41.332 40.800 0.038 0.000 1.195 380 D HN 0.476 nan 8.370 nan 0.000 0.443 381 Q N 2.228 122.079 119.800 0.084 0.000 2.362 381 Q HA -0.310 4.030 4.340 0.000 0.000 0.220 381 Q C 0.612 176.723 176.000 0.185 0.000 0.713 381 Q CA 1.059 56.937 55.803 0.124 0.000 1.345 381 Q CB -2.385 26.398 28.738 0.074 0.000 1.570 381 Q HN 1.156 nan 8.270 nan 0.000 0.701 382 A N -1.557 121.359 122.820 0.160 0.000 2.704 382 A HA -0.110 4.210 4.320 0.000 0.000 0.299 382 A C -0.218 177.446 177.584 0.135 0.000 1.507 382 A CA 1.911 54.014 52.037 0.109 0.000 0.776 382 A CB -2.160 16.882 19.000 0.070 0.000 1.027 382 A HN 0.593 nan 8.150 nan 0.000 0.475 383 W N -1.272 120.015 121.300 -0.022 0.000 3.032 383 W HA 0.599 5.259 4.660 0.000 0.000 0.335 383 W C -1.196 175.220 176.519 -0.172 0.000 1.154 383 W CA -0.297 57.023 57.345 -0.041 0.000 1.204 383 W CB 1.609 31.133 29.460 0.107 0.000 1.416 383 W HN 0.734 nan 8.180 nan 0.000 0.521 384 V N 6.020 125.185 119.914 -1.247 0.000 2.888 384 V HA 0.374 4.494 4.120 0.000 0.000 0.309 384 V C -1.047 173.954 176.094 -1.821 0.000 1.114 384 V CA -0.884 60.529 62.300 -1.479 0.000 0.940 384 V CB 1.923 32.859 31.823 -1.479 0.000 1.021 384 V HN 0.541 nan 8.190 nan 0.000 0.426 385 N N 4.917 122.744 118.700 -1.456 0.000 2.427 385 N HA 0.285 5.025 4.740 0.000 0.000 0.269 385 N C -0.652 174.531 175.510 -0.545 0.000 1.235 385 N CA 0.636 53.206 53.050 -0.800 0.000 0.934 385 N CB 0.330 38.648 38.487 -0.282 0.000 1.121 385 N HN 0.844 nan 8.380 nan 0.000 0.480 386 Q N 1.851 121.385 119.800 -0.443 0.000 2.386 386 Q HA 0.168 4.508 4.340 0.000 0.000 0.274 386 Q C -1.576 174.138 176.000 -0.477 0.000 1.011 386 Q CA -0.721 54.777 55.803 -0.509 0.000 0.867 386 Q CB 1.185 29.514 28.738 -0.682 0.000 1.409 386 Q HN 0.574 nan 8.270 nan 0.000 0.395 387 Q N 2.049 121.641 119.800 -0.347 0.000 2.332 387 Q HA 0.123 4.463 4.340 0.000 0.000 0.263 387 Q C -0.888 174.962 176.000 -0.251 0.000 0.979 387 Q CA 0.505 56.216 55.803 -0.153 0.000 0.885 387 Q CB 0.536 29.267 28.738 -0.012 0.000 1.218 387 Q HN 0.797 nan 8.270 nan 0.000 0.405 388 Y N 1.853 122.233 120.300 0.133 0.000 2.652 388 Y HA 0.207 4.757 4.550 0.000 0.000 0.274 388 Y C 0.176 176.117 175.900 0.068 0.000 1.148 388 Y CA -0.327 57.831 58.100 0.097 0.000 1.219 388 Y CB 0.626 39.139 38.460 0.089 0.000 1.337 388 Y HN 0.442 nan 8.280 nan 0.000 0.490 389 L N 3.118 124.474 121.223 0.222 0.000 2.461 389 L HA 0.140 4.480 4.340 0.000 0.000 0.272 389 L C -2.149 174.784 176.870 0.104 0.000 1.197 389 L CA -1.722 53.208 54.840 0.150 0.000 0.836 389 L CB 0.203 42.339 42.059 0.128 0.000 1.105 389 L HN -0.125 nan 8.230 nan 0.000 0.477 390 P HA 0.005 nan 4.420 nan 0.000 0.270 390 P C -0.117 177.218 177.300 0.059 0.000 1.223 390 P CA -0.273 62.863 63.100 0.061 0.000 0.785 390 P CB 0.513 32.245 31.700 0.054 0.000 0.923 391 D N 1.403 121.832 120.400 0.049 0.000 2.126 391 D HA -0.204 4.436 4.640 0.000 0.000 0.190 391 D C 1.497 177.819 176.300 0.037 0.000 1.001 391 D CA 1.697 55.722 54.000 0.041 0.000 0.841 391 D CB -0.258 40.562 40.800 0.035 0.000 0.949 391 D HN 0.467 nan 8.370 nan 0.000 0.446 392 K N -0.262 120.160 120.400 0.037 0.000 2.211 392 K HA -0.062 4.258 4.320 0.000 0.000 0.204 392 K C 1.595 178.220 176.600 0.042 0.000 1.047 392 K CA 0.605 56.913 56.287 0.036 0.000 0.935 392 K CB 0.053 32.574 32.500 0.036 0.000 0.728 392 K HN 0.207 nan 8.250 nan 0.000 0.452 393 L N 0.702 121.957 121.223 0.052 0.000 2.808 393 L HA 0.095 4.435 4.340 0.000 0.000 0.246 393 L C 1.515 178.407 176.870 0.037 0.000 1.153 393 L CA -0.204 54.671 54.840 0.058 0.000 0.956 393 L CB 0.299 42.420 42.059 0.103 0.000 1.270 393 L HN 0.059 nan 8.230 nan 0.000 0.528 394 K N -0.867 119.554 120.400 0.036 0.000 2.442 394 K HA -0.079 4.241 4.320 0.000 0.000 0.198 394 K C 0.589 177.196 176.600 0.013 0.000 1.044 394 K CA 1.063 57.371 56.287 0.034 0.000 0.948 394 K CB -0.086 32.436 32.500 0.036 0.000 0.762 394 K HN 0.281 nan 8.250 nan 0.000 0.472 395 N N 0.855 119.552 118.700 -0.004 0.000 2.203 395 N HA 0.112 4.852 4.740 0.000 0.000 0.207 395 N C -0.279 175.191 175.510 -0.066 0.000 1.130 395 N CA 0.139 53.177 53.050 -0.021 0.000 0.861 395 N CB 0.931 39.412 38.487 -0.010 0.000 1.005 395 N HN 0.269 nan 8.380 nan 0.000 0.507 396 A N 0.789 123.539 122.820 -0.116 0.000 2.425 396 A HA 0.304 4.624 4.320 0.000 0.000 0.249 396 A C 0.128 177.478 177.584 -0.391 0.000 1.084 396 A CA 0.106 51.959 52.037 -0.306 0.000 0.781 396 A CB 0.537 19.284 19.000 -0.422 0.000 1.019 396 A HN 0.162 nan 8.150 nan 0.000 0.490 397 Q N 0.768 120.293 119.800 -0.458 0.000 2.292 397 Q HA 0.435 4.775 4.340 0.000 0.000 0.270 397 Q C -1.168 174.641 176.000 -0.317 0.000 1.024 397 Q CA -0.406 55.228 55.803 -0.283 0.000 0.768 397 Q CB 1.571 30.275 28.738 -0.056 0.000 1.250 397 Q HN 0.851 nan 8.270 nan 0.000 0.447 398 Y N 0.149 120.509 120.300 0.099 0.000 2.609 398 Y HA 0.092 4.642 4.550 0.000 0.000 0.281 398 Y C 0.188 176.130 175.900 0.070 0.000 1.132 398 Y CA -0.198 57.942 58.100 0.066 0.000 1.264 398 Y CB 0.382 38.879 38.460 0.061 0.000 1.325 398 Y HN 0.577 nan 8.280 nan 0.000 0.514 399 Y N 4.598 124.935 120.300 0.061 0.000 2.383 399 Y HA 0.328 4.878 4.550 0.000 0.000 0.344 399 Y C -0.356 175.380 175.900 -0.273 0.000 0.986 399 Y CA -1.424 56.599 58.100 -0.130 0.000 1.175 399 Y CB 0.202 38.523 38.460 -0.232 0.000 1.152 399 Y HN 0.143 nan 8.280 nan 0.000 0.511 400 Q N 8.378 127.788 119.800 -0.649 0.000 2.368 400 Q HA 0.429 4.769 4.340 0.000 0.000 0.263 400 Q C -2.944 172.496 176.000 -0.934 0.000 1.009 400 Q CA -2.348 53.060 55.803 -0.659 0.000 0.818 400 Q CB 1.839 30.431 28.738 -0.244 0.000 1.239 400 Q HN 0.447 nan 8.270 nan 0.000 0.464 401 P HA 0.062 nan 4.420 nan 0.000 0.271 401 P C -0.660 176.475 177.300 -0.276 0.000 1.216 401 P CA 0.051 62.688 63.100 -0.771 0.000 0.776 401 P CB 1.109 32.497 31.700 -0.521 0.000 0.881 402 K N 1.456 121.776 120.400 -0.134 0.000 2.168 402 K HA 0.290 4.610 4.320 0.000 0.000 0.239 402 K C 0.273 176.874 176.600 0.002 0.000 0.999 402 K CA -0.509 55.752 56.287 -0.043 0.000 0.900 402 K CB 0.761 33.252 32.500 -0.015 0.000 1.111 402 K HN 0.451 nan 8.250 nan 0.000 0.452 403 D N -0.763 119.644 120.400 0.012 0.000 2.740 403 D HA -0.037 4.603 4.640 0.000 0.000 0.301 403 D C 0.729 177.043 176.300 0.023 0.000 1.408 403 D CA -0.164 53.850 54.000 0.024 0.000 0.808 403 D CB -0.112 40.702 40.800 0.022 0.000 1.128 403 D HN 0.549 nan 8.370 nan 0.000 0.465 404 T N -3.081 111.487 114.554 0.024 0.000 2.995 404 T HA 0.237 4.587 4.350 0.000 0.000 0.269 404 T C 1.123 175.839 174.700 0.027 0.000 1.091 404 T CA 0.690 62.803 62.100 0.020 0.000 1.128 404 T CB 0.150 69.028 68.868 0.016 0.000 0.891 404 T HN 0.227 nan 8.240 nan 0.000 0.492 405 G N -0.419 108.406 108.800 0.042 0.000 2.569 405 G HA2 0.516 4.476 3.960 0.000 0.000 0.300 405 G HA3 0.516 4.476 3.960 0.000 0.000 0.300 405 G C 0.145 175.087 174.900 0.070 0.000 1.269 405 G CA -0.913 44.220 45.100 0.054 0.000 0.959 405 G HN 0.047 nan 8.290 nan 0.000 0.478 406 K N -0.414 120.031 120.400 0.075 0.000 2.211 406 K HA -0.074 4.246 4.320 0.000 0.000 0.203 406 K C 1.636 178.285 176.600 0.082 0.000 1.050 406 K CA 0.887 57.213 56.287 0.066 0.000 0.945 406 K CB -0.066 32.469 32.500 0.058 0.000 0.732 406 K HN 0.553 nan 8.250 nan 0.000 0.451 407 Y N 1.732 122.040 120.300 0.013 0.000 2.163 407 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 407 Y C 2.251 178.165 175.900 0.023 0.000 1.136 407 Y CA 1.559 59.668 58.100 0.015 0.000 1.147 407 Y CB 0.218 38.685 38.460 0.012 0.000 0.987 407 Y HN 0.048 nan 8.280 nan 0.000 0.509 408 E N -0.570 119.739 120.200 0.182 0.000 2.285 408 E HA -0.185 4.165 4.350 0.000 0.000 0.194 408 E C 1.995 178.625 176.600 0.050 0.000 0.997 408 E CA 0.470 56.944 56.400 0.123 0.000 0.845 408 E CB 0.066 29.857 29.700 0.151 0.000 0.782 408 E HN 0.617 nan 8.360 nan 0.000 0.491 409 Q N -0.099 119.722 119.800 0.035 0.000 2.061 409 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 409 Q C 2.112 178.105 176.000 -0.012 0.000 0.984 409 Q CA 1.754 57.568 55.803 0.017 0.000 0.846 409 Q CB -0.126 28.622 28.738 0.016 0.000 0.902 409 Q HN 0.272 nan 8.270 nan 0.000 0.421 410 A N 0.306 123.087 122.820 -0.065 0.000 1.968 410 A HA -0.088 4.232 4.320 0.000 0.000 0.217 410 A C 2.002 179.512 177.584 -0.124 0.000 1.169 410 A CA 0.765 52.736 52.037 -0.110 0.000 0.638 410 A CB -0.449 18.445 19.000 -0.176 0.000 0.812 410 A HN 0.272 nan 8.150 nan 0.000 0.446 411 L N -0.774 120.367 121.223 -0.136 0.000 2.056 411 L HA -0.107 4.233 4.340 0.000 0.000 0.207 411 L C 2.834 179.707 176.870 0.006 0.000 1.078 411 L CA 1.159 55.953 54.840 -0.077 0.000 0.749 411 L CB -0.840 41.200 42.059 -0.032 0.000 0.901 411 L HN 0.488 nan 8.230 nan 0.000 0.433 412 G N -0.928 107.888 108.800 0.027 0.000 2.422 412 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 412 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 412 G C 1.501 176.436 174.900 0.059 0.000 1.146 412 G CA 0.357 45.471 45.100 0.024 0.000 0.769 412 G HN 0.375 nan 8.290 nan 0.000 0.547 413 Q N -0.804 119.021 119.800 0.042 0.000 2.124 413 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 413 Q C 2.585 178.548 176.000 -0.063 0.000 0.977 413 Q CA 1.478 57.295 55.803 0.024 0.000 0.850 413 Q CB -0.098 28.631 28.738 -0.015 0.000 0.901 413 Q HN 0.498 nan 8.270 nan 0.000 0.429 414 Q N -0.345 119.399 119.800 -0.094 0.000 2.083 414 Q HA -0.190 4.150 4.340 0.000 0.000 0.198 414 Q C 1.592 177.462 176.000 -0.218 0.000 0.969 414 Q CA 1.375 57.067 55.803 -0.185 0.000 0.838 414 Q CB -0.359 28.298 28.738 -0.135 0.000 0.900 414 Q HN 0.476 nan 8.270 nan 0.000 0.436 415 Y N -0.532 119.622 120.300 -0.245 0.000 2.165 415 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 415 Y C 1.477 177.163 175.900 -0.356 0.000 1.155 415 Y CA 2.057 59.983 58.100 -0.291 0.000 1.164 415 Y CB -0.280 38.007 38.460 -0.287 0.000 0.978 415 Y HN 0.258 nan 8.280 nan 0.000 0.513 416 Y N -0.770 119.466 120.300 -0.106 0.000 2.337 416 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 416 Y C 2.725 178.411 175.900 -0.356 0.000 1.123 416 Y CA 0.959 58.938 58.100 -0.202 0.000 1.201 416 Y CB -0.215 38.199 38.460 -0.078 0.000 1.011 416 Y HN -0.007 nan 8.280 nan 0.000 0.545 417 R N 0.940 121.239 120.500 -0.335 0.000 2.081 417 R HA -0.166 4.174 4.340 0.000 0.000 0.235 417 R C 1.911 177.511 176.300 -1.166 0.000 1.131 417 R CA 1.720 57.395 56.100 -0.708 0.000 0.960 417 R CB -0.479 29.354 30.300 -0.778 0.000 0.856 417 R HN 0.326 nan 8.270 nan 0.000 0.436 418 I N 0.936 120.887 120.570 -1.032 0.000 2.208 418 I HA -0.285 3.885 4.170 0.000 0.000 0.245 418 I C 2.264 178.104 176.117 -0.462 0.000 1.097 418 I CA 1.498 62.254 61.300 -0.907 0.000 1.363 418 I CB -0.152 37.486 38.000 -0.602 0.000 1.051 418 I HN 0.191 nan 8.210 nan 0.000 0.413 419 K N 0.401 120.571 120.400 -0.383 0.000 2.148 419 K HA -0.162 4.158 4.320 0.000 0.000 0.204 419 K C 1.977 178.513 176.600 -0.105 0.000 1.050 419 K CA 1.209 57.380 56.287 -0.195 0.000 0.942 419 K CB -0.070 32.318 32.500 -0.187 0.000 0.724 419 K HN 0.372 nan 8.250 nan 0.000 0.446 420 E N -0.324 119.775 120.200 -0.168 0.000 2.106 420 E HA -0.175 4.175 4.350 0.000 0.000 0.192 420 E C 1.718 178.347 176.600 0.049 0.000 0.984 420 E CA 0.875 57.225 56.400 -0.084 0.000 0.806 420 E CB -0.002 29.617 29.700 -0.135 0.000 0.750 420 E HN 0.362 nan 8.360 nan 0.000 0.458 421 W N 1.298 122.494 121.300 -0.174 0.000 2.363 421 W HA -0.072 4.588 4.660 0.000 0.000 0.296 421 W C 1.552 178.083 176.519 0.020 0.000 1.212 421 W CA 0.671 57.912 57.345 -0.173 0.000 1.260 421 W CB -0.423 28.691 29.460 -0.577 0.000 1.131 421 W HN -0.013 nan 8.180 nan 0.000 0.530 422 K N 0.128 120.686 120.400 0.264 0.000 2.551 422 K HA -0.004 4.316 4.320 0.000 0.000 0.192 422 K C 0.374 177.062 176.600 0.148 0.000 1.027 422 K CA 0.385 56.832 56.287 0.267 0.000 1.059 422 K CB 0.018 32.660 32.500 0.237 0.000 0.831 422 K HN 0.169 nan 8.250 nan 0.000 0.508 423 E N 0.000 120.272 120.200 0.119 0.000 2.725 423 E HA 0.000 4.350 4.350 0.000 0.000 0.291 423 E CA 0.000 56.445 56.400 0.074 0.000 0.976 423 E CB 0.000 29.730 29.700 0.049 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440