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 3omk_1_A DATA FIRST_RESID 247 DATA SEQUENCE MELTPDQQTL LHFIMDSYNK QRMPQEITNK ILKEAFSAEE NFLILTEMAT DATA SEQUENCE NHVQVLVEFT KKLPGFQTLD HEDQIALLKG SAVEAMFLRS AEIFNKKLPS DATA SEQUENCE GHSDLLEARI RNSGISDEYI TPMFSFYKSI GELKMTQEEY ALLTAIVILS DATA SEQUENCE PDRQYIKDRE AVEKLQEPLL DVLQKLCKIH QPENPQHFAC LLGRLTELRT DATA SEQUENCE FNHHHAEMLM SWRVNDHKFT PLLCEIWDVQ 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 247 M HA 0.000 nan 4.480 nan 0.000 0.227 247 M C 0.000 176.288 176.300 -0.020 0.000 1.140 247 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 247 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 248 E N 0.614 120.805 120.200 -0.015 0.000 2.330 248 E HA 0.608 4.946 4.350 -0.019 0.000 0.256 248 E C -0.647 175.941 176.600 -0.020 0.000 1.146 248 E CA -0.880 55.512 56.400 -0.013 0.000 0.945 248 E CB 1.070 30.767 29.700 -0.006 0.000 1.182 248 E HN 0.434 nan 8.360 nan 0.000 0.480 249 L N 2.005 123.215 121.223 -0.022 0.000 2.410 249 L HA 0.071 4.400 4.340 -0.019 0.000 0.273 249 L C 1.068 177.921 176.870 -0.028 0.000 1.152 249 L CA -0.165 54.655 54.840 -0.032 0.000 0.855 249 L CB 0.303 42.335 42.059 -0.046 0.000 1.129 249 L HN 0.704 nan 8.230 nan 0.000 0.463 250 T N 0.498 115.035 114.554 -0.030 0.000 2.766 250 T HA 0.167 4.506 4.350 -0.019 0.000 0.295 250 T C -1.715 172.969 174.700 -0.027 0.000 1.024 250 T CA -1.414 60.672 62.100 -0.024 0.000 1.018 250 T CB 1.011 69.866 68.868 -0.022 0.000 1.002 250 T HN 0.367 nan 8.240 nan 0.000 0.532 251 P HA -0.017 nan 4.420 nan 0.000 0.216 251 P C 0.864 178.149 177.300 -0.025 0.000 1.150 251 P CA 0.991 64.082 63.100 -0.015 0.000 0.837 251 P CB -0.051 31.645 31.700 -0.007 0.000 0.786 252 D N -1.040 119.343 120.400 -0.027 0.000 2.178 252 D HA -0.125 4.504 4.640 -0.019 0.000 0.202 252 D C 2.110 178.386 176.300 -0.041 0.000 0.974 252 D CA 1.029 55.009 54.000 -0.033 0.000 0.841 252 D CB -0.462 40.320 40.800 -0.030 0.000 0.953 252 D HN 0.289 nan 8.370 nan 0.000 0.478 253 Q N -0.124 119.649 119.800 -0.044 0.000 2.123 253 Q HA -0.066 4.262 4.340 -0.019 0.000 0.199 253 Q C 2.118 178.062 176.000 -0.093 0.000 0.966 253 Q CA 0.717 56.489 55.803 -0.052 0.000 0.845 253 Q CB -0.007 28.703 28.738 -0.046 0.000 0.907 253 Q HN 0.359 nan 8.270 nan 0.000 0.439 254 Q N -0.259 119.467 119.800 -0.124 0.000 2.124 254 Q HA -0.126 4.202 4.340 -0.019 0.000 0.202 254 Q C 2.024 177.843 176.000 -0.302 0.000 0.977 254 Q CA 1.609 57.252 55.803 -0.268 0.000 0.850 254 Q CB 0.083 28.709 28.738 -0.186 0.000 0.901 254 Q HN 0.304 nan 8.270 nan 0.000 0.429 255 T N 1.155 115.651 114.554 -0.097 0.000 2.674 255 T HA -0.156 4.182 4.350 -0.019 0.000 0.265 255 T C 1.679 176.400 174.700 0.036 0.000 1.039 255 T CA 1.140 63.240 62.100 -0.000 0.000 1.150 255 T CB -0.305 68.558 68.868 -0.007 0.000 0.864 255 T HN 0.145 nan 8.240 nan 0.000 0.427 256 L N 1.210 122.433 121.223 0.001 0.000 2.012 256 L HA -0.001 4.327 4.340 -0.019 0.000 0.210 256 L C 2.172 179.107 176.870 0.107 0.000 1.073 256 L CA 1.535 56.410 54.840 0.058 0.000 0.748 256 L CB -0.956 41.114 42.059 0.017 0.000 0.891 256 L HN 0.211 nan 8.230 nan 0.000 0.431 257 L N -0.540 120.685 121.223 0.003 0.000 1.970 257 L HA -0.252 4.076 4.340 -0.019 0.000 0.212 257 L C 2.437 179.367 176.870 0.101 0.000 1.071 257 L CA 2.178 57.020 54.840 0.002 0.000 0.751 257 L CB -1.129 40.865 42.059 -0.108 0.000 0.889 257 L HN 0.483 nan 8.230 nan 0.000 0.432 258 H N -2.104 117.034 119.070 0.114 0.000 2.387 258 H HA -0.227 4.317 4.556 -0.019 0.000 0.299 258 H C 1.971 177.390 175.328 0.153 0.000 1.099 258 H CA 1.608 57.724 56.048 0.114 0.000 1.315 258 H CB -0.244 29.578 29.762 0.100 0.000 1.380 258 H HN 0.448 nan 8.280 nan 0.000 0.513 259 F N 1.005 121.046 119.950 0.152 0.000 2.146 259 F HA -0.186 4.329 4.527 -0.019 0.000 0.298 259 F C 2.023 177.886 175.800 0.105 0.000 1.096 259 F CA 0.842 58.901 58.000 0.099 0.000 1.275 259 F CB -0.094 38.937 39.000 0.051 0.000 1.008 259 F HN 0.033 nan 8.300 nan 0.000 0.480 260 I N -0.113 120.557 120.570 0.167 0.000 2.315 260 I HA -0.267 3.892 4.170 -0.019 0.000 0.248 260 I C 2.313 178.554 176.117 0.207 0.000 1.117 260 I CA 1.095 62.482 61.300 0.145 0.000 1.404 260 I CB -1.191 36.924 38.000 0.191 0.000 1.071 260 I HN 0.215 nan 8.210 nan 0.000 0.419 261 M N 0.377 120.080 119.600 0.171 0.000 2.108 261 M HA -0.213 4.255 4.480 -0.019 0.000 0.261 261 M C 1.866 178.255 176.300 0.149 0.000 1.066 261 M CA 1.672 57.079 55.300 0.179 0.000 1.107 261 M CB -1.285 31.415 32.600 0.166 0.000 1.356 261 M HN 0.165 nan 8.290 nan 0.000 0.406 262 D N -0.157 120.279 120.400 0.059 0.000 2.117 262 D HA -0.084 4.545 4.640 -0.019 0.000 0.197 262 D C 2.072 178.353 176.300 -0.031 0.000 0.987 262 D CA 1.500 55.493 54.000 -0.011 0.000 0.829 262 D CB -0.163 40.599 40.800 -0.064 0.000 0.961 262 D HN 0.288 nan 8.370 nan 0.000 0.460 263 S N -0.325 115.343 115.700 -0.053 0.000 2.387 263 S HA -0.150 4.308 4.470 -0.019 0.000 0.226 263 S C 1.863 176.607 174.600 0.240 0.000 1.026 263 S CA 0.338 58.571 58.200 0.055 0.000 0.972 263 S CB -0.454 62.737 63.200 -0.016 0.000 0.814 263 S HN 0.281 nan 8.310 nan 0.000 0.477 264 Y N 3.265 123.662 120.300 0.162 0.000 2.165 264 Y HA -0.095 4.443 4.550 -0.019 0.000 0.286 264 Y C 1.818 177.663 175.900 -0.092 0.000 1.155 264 Y CA 1.205 59.251 58.100 -0.091 0.000 1.164 264 Y CB -0.516 37.905 38.460 -0.066 0.000 0.978 264 Y HN 0.170 nan 8.280 nan 0.000 0.513 265 N N 0.158 118.845 118.700 -0.022 0.000 2.609 265 N HA -0.101 4.628 4.740 -0.019 0.000 0.190 265 N C 1.214 176.651 175.510 -0.121 0.000 1.157 265 N CA 0.583 53.586 53.050 -0.078 0.000 0.918 265 N CB -0.090 38.401 38.487 0.005 0.000 0.978 265 N HN 0.261 nan 8.380 nan 0.000 0.448 266 K N 0.699 121.021 120.400 -0.130 0.000 2.432 266 K HA 0.052 4.360 4.320 -0.019 0.000 0.196 266 K C 0.689 177.196 176.600 -0.156 0.000 1.038 266 K CA 0.211 56.429 56.287 -0.115 0.000 0.986 266 K CB 0.002 32.453 32.500 -0.083 0.000 0.782 266 K HN 0.432 nan 8.250 nan 0.000 0.485 267 Q N 0.654 120.308 119.800 -0.243 0.000 2.454 267 Q HA 0.075 4.403 4.340 -0.019 0.000 0.247 267 Q C -0.071 175.825 176.000 -0.172 0.000 1.028 267 Q CA -0.005 55.648 55.803 -0.250 0.000 0.910 267 Q CB 0.598 29.098 28.738 -0.397 0.000 1.276 267 Q HN 0.013 nan 8.270 nan 0.000 0.489 268 R N 1.511 121.930 120.500 -0.134 0.000 2.522 268 R HA 0.011 4.339 4.340 -0.019 0.000 0.284 268 R C -0.193 176.045 176.300 -0.103 0.000 1.032 268 R CA -0.090 55.951 56.100 -0.099 0.000 1.049 268 R CB 0.414 30.666 30.300 -0.079 0.000 0.956 268 R HN 0.498 nan 8.270 nan 0.000 0.422 269 M N 6.050 125.601 119.600 -0.082 0.000 2.249 269 M HA 0.041 4.510 4.480 -0.019 0.000 0.340 269 M C -1.508 174.753 176.300 -0.065 0.000 1.166 269 M CA -1.654 53.603 55.300 -0.072 0.000 1.115 269 M CB 0.283 32.853 32.600 -0.051 0.000 1.606 269 M HN 0.401 nan 8.290 nan 0.000 0.448 270 P HA -0.169 nan 4.420 nan 0.000 0.215 270 P C 1.414 178.695 177.300 -0.032 0.000 1.157 270 P CA 1.337 64.402 63.100 -0.058 0.000 0.874 270 P CB 0.037 31.698 31.700 -0.065 0.000 0.790 271 Q N -0.402 119.384 119.800 -0.022 0.000 2.096 271 Q HA -0.252 4.077 4.340 -0.019 0.000 0.204 271 Q C 2.251 178.252 176.000 0.002 0.000 0.982 271 Q CA 1.439 57.239 55.803 -0.004 0.000 0.850 271 Q CB -0.393 28.344 28.738 -0.002 0.000 0.901 271 Q HN 0.333 nan 8.270 nan 0.000 0.422 272 E N -0.042 120.151 120.200 -0.010 0.000 2.273 272 E HA -0.211 4.127 4.350 -0.019 0.000 0.198 272 E C 1.602 178.201 176.600 -0.002 0.000 1.002 272 E CA 1.031 57.425 56.400 -0.009 0.000 0.828 272 E CB 0.023 29.708 29.700 -0.025 0.000 0.747 272 E HN 0.430 nan 8.360 nan 0.000 0.491 273 I N -0.350 120.217 120.570 -0.005 0.000 2.512 273 I HA -0.122 4.037 4.170 -0.019 0.000 0.247 273 I C 2.679 178.818 176.117 0.037 0.000 1.094 273 I CA 1.217 62.519 61.300 0.004 0.000 1.427 273 I CB -0.688 37.301 38.000 -0.018 0.000 1.149 273 I HN 0.141 nan 8.210 nan 0.000 0.438 274 T N -1.372 113.203 114.554 0.036 0.000 2.951 274 T HA -0.047 4.292 4.350 -0.019 0.000 0.268 274 T C 1.636 176.374 174.700 0.064 0.000 1.073 274 T CA 1.099 63.233 62.100 0.057 0.000 1.134 274 T CB -0.421 68.474 68.868 0.044 0.000 0.884 274 T HN 0.131 nan 8.240 nan 0.000 0.479 275 N N 1.593 120.326 118.700 0.054 0.000 2.084 275 N HA -0.012 4.717 4.740 -0.019 0.000 0.190 275 N C 1.752 177.306 175.510 0.072 0.000 1.030 275 N CA 1.290 54.373 53.050 0.056 0.000 0.849 275 N CB -0.348 38.165 38.487 0.044 0.000 1.012 275 N HN 0.531 nan 8.380 nan 0.000 0.423 276 K N 0.568 121.025 120.400 0.095 0.000 2.002 276 K HA -0.031 4.277 4.320 -0.019 0.000 0.209 276 K C 1.968 178.716 176.600 0.246 0.000 1.048 276 K CA 1.066 57.453 56.287 0.167 0.000 0.930 276 K CB -0.170 32.411 32.500 0.135 0.000 0.714 276 K HN 0.107 nan 8.250 nan 0.000 0.438 277 I N 1.057 121.746 120.570 0.198 0.000 2.226 277 I HA -0.292 3.867 4.170 -0.019 0.000 0.245 277 I C 2.117 178.298 176.117 0.107 0.000 1.100 277 I CA 1.110 62.536 61.300 0.209 0.000 1.374 277 I CB -0.167 37.940 38.000 0.179 0.000 1.057 277 I HN 0.156 nan 8.210 nan 0.000 0.413 278 L N 0.363 121.619 121.223 0.056 0.000 2.179 278 L HA -0.140 4.189 4.340 -0.019 0.000 0.208 278 L C 2.550 179.387 176.870 -0.056 0.000 1.096 278 L CA 0.977 55.803 54.840 -0.023 0.000 0.779 278 L CB -0.487 41.536 42.059 -0.060 0.000 0.922 278 L HN 0.160 nan 8.230 nan 0.000 0.443 279 K N 0.720 121.106 120.400 -0.022 0.000 2.044 279 K HA -0.167 4.142 4.320 -0.019 0.000 0.210 279 K C 0.444 176.971 176.600 -0.121 0.000 1.049 279 K CA 1.523 57.783 56.287 -0.045 0.000 0.927 279 K CB 0.251 32.754 32.500 0.006 0.000 0.713 279 K HN 0.490 nan 8.250 nan 0.000 0.443 280 E N -1.813 118.252 120.200 -0.225 0.000 2.401 280 E HA 0.416 4.755 4.350 -0.019 0.000 0.280 280 E C -1.816 174.457 176.600 -0.545 0.000 1.039 280 E CA -0.992 55.183 56.400 -0.375 0.000 0.814 280 E CB 1.103 30.531 29.700 -0.453 0.000 1.275 280 E HN 0.067 nan 8.360 nan 0.000 0.448 281 A N 1.598 124.181 122.820 -0.395 0.000 2.354 281 A HA 0.633 4.942 4.320 -0.019 0.000 0.269 281 A C -1.147 176.207 177.584 -0.384 0.000 1.109 281 A CA -0.259 51.616 52.037 -0.271 0.000 0.800 281 A CB -0.101 18.838 19.000 -0.102 0.000 1.045 281 A HN 0.409 nan 8.150 nan 0.000 0.489 282 F N 0.189 120.177 119.950 0.062 0.000 2.598 282 F HA 0.527 5.042 4.527 -0.020 0.000 0.327 282 F C 1.091 176.940 175.800 0.082 0.000 1.057 282 F CA -0.255 57.784 58.000 0.066 0.000 0.957 282 F CB 1.785 40.828 39.000 0.072 0.000 1.278 282 F HN 0.659 nan 8.300 nan 0.000 0.484 283 S N 0.439 116.319 115.700 0.299 0.000 2.614 283 S HA 0.475 4.933 4.470 -0.019 0.000 0.265 283 S C 0.991 175.736 174.600 0.242 0.000 1.303 283 S CA -0.238 58.084 58.200 0.204 0.000 1.000 283 S CB 1.209 64.497 63.200 0.147 0.000 0.935 283 S HN 0.856 nan 8.310 nan 0.000 0.551 284 A N 0.901 123.863 122.820 0.237 0.000 1.978 284 A HA -0.100 4.208 4.320 -0.019 0.000 0.220 284 A C 1.984 179.782 177.584 0.358 0.000 1.170 284 A CA 1.831 54.092 52.037 0.373 0.000 0.636 284 A CB -1.078 18.103 19.000 0.302 0.000 0.810 284 A HN 0.895 nan 8.150 nan 0.000 0.448 285 E N -0.122 120.184 120.200 0.178 0.000 2.072 285 E HA -0.132 4.207 4.350 -0.019 0.000 0.191 285 E C 1.949 178.590 176.600 0.067 0.000 0.985 285 E CA 1.473 57.919 56.400 0.077 0.000 0.801 285 E CB -0.202 29.512 29.700 0.023 0.000 0.750 285 E HN 0.761 nan 8.360 nan 0.000 0.452 286 E N 0.160 120.405 120.200 0.076 0.000 2.106 286 E HA -0.089 4.249 4.350 -0.019 0.000 0.192 286 E C 1.647 178.202 176.600 -0.074 0.000 0.984 286 E CA 0.733 57.119 56.400 -0.022 0.000 0.806 286 E CB 0.053 29.752 29.700 -0.002 0.000 0.750 286 E HN 0.183 nan 8.360 nan 0.000 0.458 287 N N 0.129 118.878 118.700 0.082 0.000 2.244 287 N HA -0.139 4.589 4.740 -0.019 0.000 0.183 287 N C 1.553 177.014 175.510 -0.082 0.000 1.016 287 N CA 0.693 53.804 53.050 0.101 0.000 0.866 287 N CB -0.218 38.501 38.487 0.387 0.000 0.980 287 N HN 0.126 nan 8.380 nan 0.000 0.430 288 F N 1.492 121.249 119.950 -0.323 0.000 2.186 288 F HA -0.086 4.429 4.527 -0.020 0.000 0.299 288 F C 2.080 177.628 175.800 -0.421 0.000 1.090 288 F CA 0.670 58.262 58.000 -0.679 0.000 1.307 288 F CB -0.166 38.399 39.000 -0.726 0.000 1.019 288 F HN -0.062 nan 8.300 nan 0.000 0.489 289 L N 0.187 121.284 121.223 -0.210 0.000 2.156 289 L HA -0.067 4.262 4.340 -0.019 0.000 0.208 289 L C 2.002 178.717 176.870 -0.258 0.000 1.095 289 L CA 1.594 56.297 54.840 -0.228 0.000 0.770 289 L CB -0.685 41.296 42.059 -0.130 0.000 0.914 289 L HN 0.205 nan 8.230 nan 0.000 0.439 290 I N -1.225 119.196 120.570 -0.248 0.000 2.252 290 I HA -0.258 3.901 4.170 -0.019 0.000 0.245 290 I C 2.303 178.291 176.117 -0.215 0.000 1.102 290 I CA 1.015 62.183 61.300 -0.220 0.000 1.385 290 I CB -0.340 37.529 38.000 -0.218 0.000 1.064 290 I HN 0.310 nan 8.210 nan 0.000 0.414 291 L N 0.712 121.766 121.223 -0.281 0.000 2.046 291 L HA -0.219 4.110 4.340 -0.019 0.000 0.208 291 L C 2.717 179.434 176.870 -0.255 0.000 1.077 291 L CA 2.605 57.277 54.840 -0.279 0.000 0.747 291 L CB -0.992 40.801 42.059 -0.443 0.000 0.896 291 L HN 0.454 nan 8.230 nan 0.000 0.432 292 T N -3.711 110.616 114.554 -0.379 0.000 2.821 292 T HA -0.179 4.160 4.350 -0.019 0.000 0.267 292 T C 1.848 176.419 174.700 -0.215 0.000 1.046 292 T CA 1.097 63.025 62.100 -0.285 0.000 1.139 292 T CB -0.549 68.102 68.868 -0.362 0.000 0.871 292 T HN 0.450 nan 8.240 nan 0.000 0.454 293 E N 0.850 120.931 120.200 -0.197 0.000 2.107 293 E HA -0.078 4.261 4.350 -0.019 0.000 0.191 293 E C 2.161 178.682 176.600 -0.133 0.000 0.982 293 E CA 0.852 57.160 56.400 -0.153 0.000 0.809 293 E CB -0.264 29.353 29.700 -0.139 0.000 0.756 293 E HN 0.411 nan 8.360 nan 0.000 0.459 294 M N 0.261 119.784 119.600 -0.129 0.000 2.159 294 M HA -0.083 4.386 4.480 -0.019 0.000 0.263 294 M C 2.317 178.569 176.300 -0.080 0.000 1.063 294 M CA 1.365 56.606 55.300 -0.098 0.000 1.110 294 M CB -1.025 31.517 32.600 -0.097 0.000 1.374 294 M HN 0.134 nan 8.290 nan 0.000 0.411 295 A N -0.536 122.222 122.820 -0.104 0.000 1.968 295 A HA -0.074 4.234 4.320 -0.019 0.000 0.217 295 A C 2.257 179.732 177.584 -0.182 0.000 1.169 295 A CA 1.766 53.739 52.037 -0.108 0.000 0.638 295 A CB -0.826 18.107 19.000 -0.111 0.000 0.812 295 A HN 0.454 nan 8.150 nan 0.000 0.446 296 T N 0.202 114.630 114.554 -0.210 0.000 2.812 296 T HA -0.129 4.210 4.350 -0.019 0.000 0.264 296 T C 1.990 176.604 174.700 -0.143 0.000 1.042 296 T CA 1.169 63.145 62.100 -0.207 0.000 1.140 296 T CB -0.398 68.361 68.868 -0.182 0.000 0.870 296 T HN 0.669 nan 8.240 nan 0.000 0.445 297 N N 0.782 119.417 118.700 -0.108 0.000 2.084 297 N HA -0.221 4.507 4.740 -0.019 0.000 0.190 297 N C 1.930 177.383 175.510 -0.095 0.000 1.030 297 N CA 1.241 54.236 53.050 -0.092 0.000 0.849 297 N CB -0.315 38.126 38.487 -0.077 0.000 1.012 297 N HN 0.505 nan 8.380 nan 0.000 0.423 298 H N 0.786 119.769 119.070 -0.146 0.000 2.319 298 H HA -0.073 4.472 4.556 -0.018 0.000 0.299 298 H C 2.054 177.300 175.328 -0.136 0.000 1.092 298 H CA 1.771 57.732 56.048 -0.144 0.000 1.302 298 H CB 0.055 29.734 29.762 -0.138 0.000 1.373 298 H HN 0.077 nan 8.280 nan 0.000 0.497 299 V N 1.287 121.090 119.914 -0.186 0.000 2.343 299 V HA -0.258 3.851 4.120 -0.019 0.000 0.247 299 V C 2.674 178.643 176.094 -0.208 0.000 1.051 299 V CA 1.898 64.070 62.300 -0.212 0.000 1.036 299 V CB -0.612 31.099 31.823 -0.187 0.000 0.654 299 V HN 0.418 nan 8.190 nan 0.000 0.451 300 Q N -0.414 119.281 119.800 -0.174 0.000 2.061 300 Q HA -0.193 4.135 4.340 -0.019 0.000 0.204 300 Q C 2.347 178.261 176.000 -0.143 0.000 0.984 300 Q CA 2.159 57.879 55.803 -0.138 0.000 0.846 300 Q CB -0.314 28.354 28.738 -0.116 0.000 0.902 300 Q HN 0.556 nan 8.270 nan 0.000 0.421 301 V N 0.642 120.448 119.914 -0.181 0.000 2.427 301 V HA -0.230 3.878 4.120 -0.019 0.000 0.248 301 V C 2.118 178.107 176.094 -0.174 0.000 1.051 301 V CA 1.259 63.453 62.300 -0.176 0.000 1.048 301 V CB -0.440 31.261 31.823 -0.204 0.000 0.666 301 V HN 0.315 nan 8.190 nan 0.000 0.456 302 L N -0.161 120.892 121.223 -0.282 0.000 2.083 302 L HA -0.100 4.229 4.340 -0.019 0.000 0.209 302 L C 2.338 179.155 176.870 -0.088 0.000 1.083 302 L CA 1.673 56.389 54.840 -0.207 0.000 0.752 302 L CB -0.340 41.511 42.059 -0.346 0.000 0.899 302 L HN 0.121 nan 8.230 nan 0.000 0.433 303 V N -0.407 119.437 119.914 -0.117 0.000 2.343 303 V HA -0.242 3.867 4.120 -0.019 0.000 0.247 303 V C 2.599 178.637 176.094 -0.094 0.000 1.051 303 V CA 1.747 63.985 62.300 -0.103 0.000 1.036 303 V CB -0.652 31.123 31.823 -0.081 0.000 0.654 303 V HN 0.445 nan 8.190 nan 0.000 0.451 304 E N -0.461 119.700 120.200 -0.065 0.000 2.110 304 E HA -0.206 4.133 4.350 -0.019 0.000 0.193 304 E C 1.968 178.544 176.600 -0.041 0.000 0.988 304 E CA 1.297 57.668 56.400 -0.048 0.000 0.804 304 E CB -0.440 29.236 29.700 -0.041 0.000 0.745 304 E HN 0.650 nan 8.360 nan 0.000 0.458 305 F N 1.945 121.803 119.950 -0.154 0.000 2.134 305 F HA -0.181 4.334 4.527 -0.019 0.000 0.299 305 F C 2.256 177.959 175.800 -0.161 0.000 1.097 305 F CA 1.703 59.620 58.000 -0.139 0.000 1.264 305 F CB -0.364 38.564 39.000 -0.120 0.000 1.001 305 F HN -0.086 nan 8.300 nan 0.000 0.479 306 T N 0.386 114.779 114.554 -0.268 0.000 2.746 306 T HA -0.185 4.154 4.350 -0.019 0.000 0.267 306 T C 1.906 176.217 174.700 -0.649 0.000 1.039 306 T CA 1.688 63.447 62.100 -0.569 0.000 1.142 306 T CB -0.255 68.249 68.868 -0.608 0.000 0.866 306 T HN 0.203 nan 8.240 nan 0.000 0.444 307 K N 0.803 120.992 120.400 -0.352 0.000 2.209 307 K HA -0.025 4.284 4.320 -0.019 0.000 0.204 307 K C 2.195 178.776 176.600 -0.032 0.000 1.048 307 K CA 1.017 57.250 56.287 -0.089 0.000 0.940 307 K CB -0.003 32.486 32.500 -0.018 0.000 0.729 307 K HN 0.237 nan 8.250 nan 0.000 0.451 308 K N 0.469 120.797 120.400 -0.119 0.000 2.418 308 K HA 0.076 4.385 4.320 -0.019 0.000 0.195 308 K C 0.056 176.678 176.600 0.037 0.000 1.035 308 K CA 0.049 56.328 56.287 -0.014 0.000 1.003 308 K CB 0.140 32.572 32.500 -0.113 0.000 0.793 308 K HN 0.067 nan 8.250 nan 0.000 0.494 309 L N 3.449 124.585 121.223 -0.145 0.000 2.562 309 L HA 0.053 4.382 4.340 -0.019 0.000 0.271 309 L C -2.194 174.719 176.870 0.071 0.000 1.167 309 L CA -1.800 52.990 54.840 -0.083 0.000 0.917 309 L CB -0.165 41.789 42.059 -0.174 0.000 1.187 309 L HN -0.193 nan 8.230 nan 0.000 0.482 310 P HA -0.065 nan 4.420 nan 0.000 0.255 310 P C 0.870 178.202 177.300 0.055 0.000 1.161 310 P CA 1.048 64.168 63.100 0.033 0.000 0.768 310 P CB 0.495 32.187 31.700 -0.014 0.000 0.746 311 G N 2.937 111.768 108.800 0.053 0.000 2.199 311 G HA2 -0.382 3.567 3.960 -0.019 0.000 0.254 311 G HA3 -0.382 3.567 3.960 -0.019 0.000 0.254 311 G C 0.820 175.758 174.900 0.064 0.000 0.982 311 G CA 0.150 45.276 45.100 0.044 0.000 0.632 311 G HN 0.488 nan 8.290 nan 0.000 0.529 312 F N 1.228 121.166 119.950 -0.020 0.000 2.161 312 F HA -0.008 4.508 4.527 -0.019 0.000 0.300 312 F C 2.639 178.420 175.800 -0.032 0.000 1.089 312 F CA 2.696 60.680 58.000 -0.027 0.000 1.282 312 F CB -0.066 38.908 39.000 -0.043 0.000 1.010 312 F HN 0.284 nan 8.300 nan 0.000 0.485 313 Q N -0.476 119.355 119.800 0.052 0.000 2.226 313 Q HA -0.144 4.185 4.340 -0.019 0.000 0.204 313 Q C 2.135 178.095 176.000 -0.067 0.000 0.975 313 Q CA 1.918 57.709 55.803 -0.019 0.000 0.866 313 Q CB -0.351 28.420 28.738 0.055 0.000 0.915 313 Q HN 0.516 nan 8.270 nan 0.000 0.440 314 T N -2.637 111.882 114.554 -0.058 0.000 3.148 314 T HA 0.142 4.481 4.350 -0.019 0.000 0.253 314 T C 0.571 175.229 174.700 -0.071 0.000 1.134 314 T CA -0.129 61.948 62.100 -0.038 0.000 1.051 314 T CB -0.060 68.796 68.868 -0.020 0.000 0.959 314 T HN 0.031 nan 8.240 nan 0.000 0.525 315 L N 1.690 122.807 121.223 -0.177 0.000 2.439 315 L HA 0.384 4.713 4.340 -0.019 0.000 0.261 315 L C 0.614 177.422 176.870 -0.103 0.000 1.153 315 L CA -0.852 53.872 54.840 -0.193 0.000 0.808 315 L CB 0.412 42.237 42.059 -0.390 0.000 1.126 315 L HN 0.190 nan 8.230 nan 0.000 0.460 316 D N -0.516 119.857 120.400 -0.045 0.000 2.449 316 D HA -0.084 4.545 4.640 -0.019 0.000 0.236 316 D C 1.003 177.343 176.300 0.067 0.000 1.149 316 D CA 0.325 54.348 54.000 0.039 0.000 0.878 316 D CB 0.695 41.504 40.800 0.015 0.000 1.198 316 D HN 0.355 nan 8.370 nan 0.000 0.446 317 H N 1.707 120.734 119.070 -0.072 0.000 2.389 317 H HA -0.038 4.507 4.556 -0.019 0.000 0.299 317 H C 1.427 176.739 175.328 -0.027 0.000 1.081 317 H CA 1.111 57.126 56.048 -0.055 0.000 1.345 317 H CB 0.274 30.020 29.762 -0.028 0.000 1.393 317 H HN 0.456 nan 8.280 nan 0.000 0.520 318 E N 0.348 120.613 120.200 0.108 0.000 2.106 318 E HA -0.107 4.231 4.350 -0.019 0.000 0.192 318 E C 1.655 178.290 176.600 0.058 0.000 0.984 318 E CA 0.755 57.202 56.400 0.078 0.000 0.806 318 E CB -0.098 29.644 29.700 0.069 0.000 0.750 318 E HN 0.501 nan 8.360 nan 0.000 0.458 319 D N 0.848 121.264 120.400 0.026 0.000 2.117 319 D HA -0.112 4.516 4.640 -0.019 0.000 0.198 319 D C 1.972 178.261 176.300 -0.018 0.000 0.982 319 D CA 0.740 54.745 54.000 0.008 0.000 0.828 319 D CB -0.130 40.658 40.800 -0.019 0.000 0.967 319 D HN 0.239 nan 8.370 nan 0.000 0.464 320 Q N -0.045 119.683 119.800 -0.120 0.000 2.112 320 Q HA -0.142 4.187 4.340 -0.019 0.000 0.206 320 Q C 2.303 178.393 176.000 0.150 0.000 0.987 320 Q CA 0.789 56.509 55.803 -0.138 0.000 0.858 320 Q CB 0.030 28.567 28.738 -0.336 0.000 0.905 320 Q HN 0.336 nan 8.270 nan 0.000 0.420 321 I N 0.319 120.935 120.570 0.077 0.000 2.202 321 I HA -0.233 3.925 4.170 -0.019 0.000 0.242 321 I C 2.389 178.555 176.117 0.082 0.000 1.091 321 I CA 1.142 62.493 61.300 0.085 0.000 1.368 321 I CB -1.029 37.012 38.000 0.067 0.000 1.058 321 I HN 0.154 nan 8.210 nan 0.000 0.410 322 A N 1.067 123.934 122.820 0.078 0.000 1.908 322 A HA -0.187 4.122 4.320 -0.019 0.000 0.218 322 A C 2.352 179.967 177.584 0.052 0.000 1.181 322 A CA 1.381 53.451 52.037 0.054 0.000 0.627 322 A CB -0.832 18.218 19.000 0.083 0.000 0.818 322 A HN 0.392 nan 8.150 nan 0.000 0.445 323 L N -0.914 120.372 121.223 0.106 0.000 2.046 323 L HA -0.157 4.172 4.340 -0.019 0.000 0.208 323 L C 2.636 179.571 176.870 0.108 0.000 1.077 323 L CA 0.967 55.889 54.840 0.135 0.000 0.747 323 L CB -0.461 41.754 42.059 0.260 0.000 0.896 323 L HN 0.394 nan 8.230 nan 0.000 0.432 324 L N -0.099 121.195 121.223 0.117 0.000 2.027 324 L HA -0.235 4.093 4.340 -0.019 0.000 0.206 324 L C 2.714 179.605 176.870 0.035 0.000 1.074 324 L CA 1.366 56.240 54.840 0.056 0.000 0.745 324 L CB -0.277 41.816 42.059 0.056 0.000 0.898 324 L HN 0.216 nan 8.230 nan 0.000 0.433 325 K N 0.225 120.643 120.400 0.030 0.000 2.097 325 K HA -0.128 4.181 4.320 -0.019 0.000 0.206 325 K C 1.776 178.376 176.600 -0.001 0.000 1.049 325 K CA 1.551 57.845 56.287 0.012 0.000 0.933 325 K CB -0.466 32.031 32.500 -0.004 0.000 0.717 325 K HN 0.261 nan 8.250 nan 0.000 0.442 326 G N -0.975 107.818 108.800 -0.013 0.000 2.534 326 G HA2 -0.146 3.803 3.960 -0.019 0.000 0.217 326 G HA3 -0.146 3.803 3.960 -0.019 0.000 0.217 326 G C 1.251 176.152 174.900 0.002 0.000 1.128 326 G CA 0.804 45.887 45.100 -0.028 0.000 0.784 326 G HN 0.476 nan 8.290 nan 0.000 0.542 327 S N -0.876 114.842 115.700 0.030 0.000 2.526 327 S HA 0.516 4.975 4.470 -0.019 0.000 0.220 327 S C 2.253 176.895 174.600 0.070 0.000 1.017 327 S CA 0.886 59.116 58.200 0.050 0.000 0.930 327 S CB 0.476 63.715 63.200 0.065 0.000 0.856 327 S HN 0.354 nan 8.310 nan 0.000 0.497 328 A N 2.053 124.916 122.820 0.071 0.000 1.908 328 A HA 0.059 4.367 4.320 -0.019 0.000 0.218 328 A C 2.222 179.890 177.584 0.140 0.000 1.181 328 A CA 1.865 53.966 52.037 0.107 0.000 0.627 328 A CB -1.085 17.966 19.000 0.085 0.000 0.818 328 A HN 0.418 nan 8.150 nan 0.000 0.445 329 V N 0.020 119.988 119.914 0.090 0.000 2.358 329 V HA -0.244 3.864 4.120 -0.019 0.000 0.246 329 V C 2.409 178.558 176.094 0.091 0.000 1.047 329 V CA 2.222 64.511 62.300 -0.018 0.000 1.035 329 V CB -0.828 30.861 31.823 -0.224 0.000 0.658 329 V HN 0.644 nan 8.190 nan 0.000 0.452 330 E N 0.458 120.718 120.200 0.100 0.000 2.051 330 E HA -0.206 4.133 4.350 -0.019 0.000 0.192 330 E C 2.337 179.024 176.600 0.145 0.000 0.991 330 E CA 1.345 57.819 56.400 0.124 0.000 0.799 330 E CB -0.373 29.372 29.700 0.074 0.000 0.748 330 E HN 0.587 nan 8.360 nan 0.000 0.449 331 A N 1.616 124.521 122.820 0.141 0.000 1.940 331 A HA -0.206 4.103 4.320 -0.019 0.000 0.219 331 A C 2.144 179.796 177.584 0.113 0.000 1.176 331 A CA 1.355 53.500 52.037 0.181 0.000 0.631 331 A CB -0.470 18.664 19.000 0.222 0.000 0.814 331 A HN 0.215 nan 8.150 nan 0.000 0.446 332 M N -1.484 118.104 119.600 -0.019 0.000 2.117 332 M HA -0.104 4.365 4.480 -0.019 0.000 0.262 332 M C 1.739 177.837 176.300 -0.336 0.000 1.065 332 M CA 1.810 56.834 55.300 -0.459 0.000 1.114 332 M CB -0.488 31.844 32.600 -0.446 0.000 1.361 332 M HN 0.408 nan 8.290 nan 0.000 0.408 333 F N 0.040 119.913 119.950 -0.128 0.000 2.325 333 F HA -0.156 4.361 4.527 -0.017 0.000 0.299 333 F C 2.082 177.947 175.800 0.108 0.000 1.090 333 F CA 0.659 58.609 58.000 -0.084 0.000 1.392 333 F CB -0.621 38.165 39.000 -0.357 0.000 1.053 333 F HN 0.163 nan 8.300 nan 0.000 0.521 334 L N 0.252 121.645 121.223 0.285 0.000 2.109 334 L HA -0.066 4.263 4.340 -0.019 0.000 0.207 334 L C 2.451 179.415 176.870 0.157 0.000 1.086 334 L CA 1.548 56.588 54.840 0.334 0.000 0.760 334 L CB -0.641 41.606 42.059 0.315 0.000 0.910 334 L HN -0.085 nan 8.230 nan 0.000 0.437 335 R N -0.598 119.927 120.500 0.041 0.000 2.092 335 R HA -0.045 4.284 4.340 -0.019 0.000 0.231 335 R C 2.214 178.416 176.300 -0.163 0.000 1.119 335 R CA 1.815 57.870 56.100 -0.074 0.000 0.970 335 R CB -0.759 29.472 30.300 -0.115 0.000 0.864 335 R HN 0.425 nan 8.270 nan 0.000 0.440 336 S N 0.100 115.693 115.700 -0.179 0.000 2.383 336 S HA -0.060 4.399 4.470 -0.019 0.000 0.227 336 S C 1.904 176.220 174.600 -0.473 0.000 1.026 336 S CA 1.048 59.092 58.200 -0.261 0.000 0.981 336 S CB -0.315 62.774 63.200 -0.185 0.000 0.818 336 S HN 0.548 nan 8.310 nan 0.000 0.472 337 A N 1.387 123.965 122.820 -0.404 0.000 1.930 337 A HA -0.130 4.178 4.320 -0.019 0.000 0.217 337 A C 2.024 179.517 177.584 -0.152 0.000 1.175 337 A CA 1.616 53.425 52.037 -0.381 0.000 0.627 337 A CB -0.559 18.428 19.000 -0.022 0.000 0.815 337 A HN 0.594 nan 8.150 nan 0.000 0.443 338 E N -0.051 120.015 120.200 -0.224 0.000 2.051 338 E HA -0.189 4.150 4.350 -0.019 0.000 0.192 338 E C 1.864 178.287 176.600 -0.294 0.000 0.991 338 E CA 1.482 57.548 56.400 -0.557 0.000 0.799 338 E CB -0.247 28.890 29.700 -0.938 0.000 0.748 338 E HN 0.655 nan 8.360 nan 0.000 0.449 339 I N 0.256 120.702 120.570 -0.207 0.000 2.179 339 I HA -0.233 3.925 4.170 -0.019 0.000 0.242 339 I C 2.316 178.405 176.117 -0.046 0.000 1.088 339 I CA 0.952 62.181 61.300 -0.118 0.000 1.357 339 I CB -0.346 37.594 38.000 -0.099 0.000 1.051 339 I HN 0.177 nan 8.210 nan 0.000 0.409 340 F N 1.989 121.810 119.950 -0.214 0.000 2.161 340 F HA -0.226 4.291 4.527 -0.017 0.000 0.300 340 F C 2.101 177.876 175.800 -0.041 0.000 1.089 340 F CA 1.675 59.595 58.000 -0.134 0.000 1.282 340 F CB -0.267 38.566 39.000 -0.279 0.000 1.010 340 F HN 0.110 nan 8.300 nan 0.000 0.485 341 N N 0.556 119.271 118.700 0.025 0.000 2.322 341 N HA -0.025 4.703 4.740 -0.019 0.000 0.194 341 N C 0.166 175.662 175.510 -0.023 0.000 1.126 341 N CA 0.080 53.133 53.050 0.004 0.000 0.845 341 N CB -0.017 38.553 38.487 0.139 0.000 0.976 341 N HN 0.303 nan 8.380 nan 0.000 0.475 342 K N 1.748 122.115 120.400 -0.056 0.000 2.326 342 K HA 0.059 4.367 4.320 -0.019 0.000 0.275 342 K C 0.133 176.701 176.600 -0.053 0.000 1.018 342 K CA -0.274 55.988 56.287 -0.042 0.000 0.962 342 K CB 0.882 33.351 32.500 -0.052 0.000 0.953 342 K HN -0.177 nan 8.250 nan 0.000 0.475 343 K N 3.866 124.247 120.400 -0.033 0.000 2.412 343 K HA 0.148 4.457 4.320 -0.019 0.000 0.281 343 K C -0.713 175.855 176.600 -0.054 0.000 1.027 343 K CA 0.037 56.299 56.287 -0.041 0.000 0.989 343 K CB 0.384 32.868 32.500 -0.026 0.000 0.935 343 K HN 0.444 nan 8.250 nan 0.000 0.475 344 L N 4.901 126.082 121.223 -0.070 0.000 2.327 344 L HA 0.512 4.841 4.340 -0.019 0.000 0.258 344 L C -2.066 174.698 176.870 -0.177 0.000 1.024 344 L CA -2.580 52.202 54.840 -0.097 0.000 0.825 344 L CB 1.804 43.845 42.059 -0.031 0.000 1.386 344 L HN 0.597 nan 8.230 nan 0.000 0.417 345 P HA -0.031 nan 4.420 nan 0.000 0.269 345 P C -0.425 176.711 177.300 -0.273 0.000 1.211 345 P CA -0.021 62.828 63.100 -0.419 0.000 0.781 345 P CB 0.411 31.648 31.700 -0.772 0.000 0.877 346 S N 0.865 116.487 115.700 -0.129 0.000 2.593 346 S HA 0.244 4.702 4.470 -0.019 0.000 0.300 346 S C 1.586 176.227 174.600 0.067 0.000 1.267 346 S CA 1.152 59.335 58.200 -0.027 0.000 1.065 346 S CB -1.072 62.118 63.200 -0.017 0.000 0.807 346 S HN 0.882 nan 8.310 nan 0.000 0.499 347 G N 3.882 112.727 108.800 0.076 0.000 2.212 347 G HA2 -0.285 3.664 3.960 -0.019 0.000 0.266 347 G HA3 -0.285 3.664 3.960 -0.019 0.000 0.266 347 G C 0.672 175.664 174.900 0.153 0.000 0.978 347 G CA 0.829 45.990 45.100 0.103 0.000 0.632 347 G HN 0.872 nan 8.290 nan 0.000 0.537 348 H N 0.182 119.235 119.070 -0.028 0.000 2.343 348 H HA 0.036 4.580 4.556 -0.019 0.000 0.303 348 H C 2.822 178.125 175.328 -0.042 0.000 1.068 348 H CA 1.180 57.211 56.048 -0.028 0.000 1.359 348 H CB 0.071 29.816 29.762 -0.029 0.000 1.402 348 H HN 0.473 nan 8.280 nan 0.000 0.515 349 S N 0.506 116.235 115.700 0.049 0.000 2.399 349 S HA -0.136 4.323 4.470 -0.019 0.000 0.231 349 S C 1.519 176.089 174.600 -0.050 0.000 1.022 349 S CA 1.184 59.335 58.200 -0.081 0.000 0.983 349 S CB -0.127 62.977 63.200 -0.160 0.000 0.803 349 S HN 0.402 nan 8.310 nan 0.000 0.480 350 D N 1.106 121.502 120.400 -0.006 0.000 2.097 350 D HA -0.043 4.586 4.640 -0.019 0.000 0.197 350 D C 1.897 178.209 176.300 0.019 0.000 0.984 350 D CA 0.643 54.647 54.000 0.006 0.000 0.826 350 D CB -0.395 40.409 40.800 0.007 0.000 0.973 350 D HN 0.221 nan 8.370 nan 0.000 0.460 351 L N 0.666 121.894 121.223 0.009 0.000 2.093 351 L HA -0.070 4.258 4.340 -0.019 0.000 0.208 351 L C 2.147 179.044 176.870 0.044 0.000 1.085 351 L CA 1.125 55.965 54.840 0.000 0.000 0.755 351 L CB -0.632 41.390 42.059 -0.062 0.000 0.904 351 L HN -0.004 nan 8.230 nan 0.000 0.435 352 L N -0.164 121.094 121.223 0.059 0.000 2.017 352 L HA -0.221 4.107 4.340 -0.019 0.000 0.208 352 L C 2.517 179.546 176.870 0.264 0.000 1.073 352 L CA 2.243 57.162 54.840 0.132 0.000 0.745 352 L CB -0.749 41.367 42.059 0.094 0.000 0.894 352 L HN 0.565 nan 8.230 nan 0.000 0.432 353 E N -0.467 119.902 120.200 0.283 0.000 2.110 353 E HA -0.233 4.105 4.350 -0.019 0.000 0.193 353 E C 2.009 178.739 176.600 0.216 0.000 0.988 353 E CA 1.153 57.799 56.400 0.410 0.000 0.804 353 E CB -0.204 29.670 29.700 0.290 0.000 0.745 353 E HN 0.609 nan 8.360 nan 0.000 0.458 354 A N 1.456 124.346 122.820 0.117 0.000 1.898 354 A HA -0.119 4.190 4.320 -0.019 0.000 0.216 354 A C 2.239 179.896 177.584 0.121 0.000 1.181 354 A CA 1.113 53.196 52.037 0.077 0.000 0.620 354 A CB -0.369 18.654 19.000 0.038 0.000 0.819 354 A HN 0.138 nan 8.150 nan 0.000 0.442 355 R N -0.380 120.206 120.500 0.143 0.000 2.081 355 R HA -0.059 4.270 4.340 -0.019 0.000 0.235 355 R C 2.037 178.471 176.300 0.222 0.000 1.131 355 R CA 1.525 57.720 56.100 0.158 0.000 0.960 355 R CB -0.727 29.661 30.300 0.146 0.000 0.856 355 R HN 0.627 nan 8.270 nan 0.000 0.436 356 I N 0.210 120.961 120.570 0.302 0.000 2.179 356 I HA -0.263 3.895 4.170 -0.019 0.000 0.242 356 I C 2.789 179.094 176.117 0.313 0.000 1.088 356 I CA 1.139 62.647 61.300 0.348 0.000 1.357 356 I CB -0.327 37.950 38.000 0.462 0.000 1.051 356 I HN 0.111 nan 8.210 nan 0.000 0.409 357 R N 0.988 121.709 120.500 0.369 0.000 2.117 357 R HA -0.181 4.147 4.340 -0.019 0.000 0.243 357 R C 1.024 177.402 176.300 0.129 0.000 1.143 357 R CA 1.839 58.108 56.100 0.283 0.000 0.968 357 R CB -0.179 30.222 30.300 0.169 0.000 0.863 357 R HN 0.390 nan 8.270 nan 0.000 0.444 358 N N -0.740 118.029 118.700 0.116 0.000 2.279 358 N HA -0.009 4.720 4.740 -0.019 0.000 0.226 358 N C 0.716 176.280 175.510 0.090 0.000 1.126 358 N CA 0.098 53.192 53.050 0.073 0.000 0.846 358 N CB 0.950 39.479 38.487 0.070 0.000 1.050 358 N HN 0.178 nan 8.380 nan 0.000 0.502 359 S N -1.255 114.508 115.700 0.107 0.000 2.461 359 S HA 0.130 4.588 4.470 -0.019 0.000 0.228 359 S C 1.624 176.331 174.600 0.177 0.000 1.005 359 S CA 0.892 59.223 58.200 0.218 0.000 0.942 359 S CB 0.186 63.590 63.200 0.339 0.000 0.776 359 S HN 0.351 nan 8.310 nan 0.000 0.514 360 G N 0.694 109.355 108.800 -0.231 0.000 2.367 360 G HA2 -0.134 3.815 3.960 -0.019 0.000 0.181 360 G HA3 -0.134 3.815 3.960 -0.019 0.000 0.181 360 G C 0.011 174.175 174.900 -1.227 0.000 1.000 360 G CA -0.214 44.560 45.100 -0.543 0.000 0.693 360 G HN 0.636 nan 8.290 nan 0.000 0.480 361 I N 2.215 121.967 120.570 -1.362 0.000 2.752 361 I HA 0.500 4.659 4.170 -0.019 0.000 0.287 361 I C 0.900 176.808 176.117 -0.348 0.000 1.188 361 I CA -0.040 60.685 61.300 -0.959 0.000 1.427 361 I CB 1.066 38.692 38.000 -0.623 0.000 1.365 361 I HN 0.139 nan 8.210 nan 0.000 0.585 362 S N 4.104 119.741 115.700 -0.105 0.000 2.562 362 S HA 0.023 4.482 4.470 -0.019 0.000 0.281 362 S C 0.726 175.341 174.600 0.024 0.000 1.333 362 S CA -0.267 57.946 58.200 0.022 0.000 1.052 362 S CB 0.621 63.925 63.200 0.172 0.000 0.884 362 S HN 0.760 nan 8.310 nan 0.000 0.506 363 D N 2.470 122.852 120.400 -0.031 0.000 2.190 363 D HA -0.161 4.467 4.640 -0.019 0.000 0.200 363 D C 1.605 177.851 176.300 -0.089 0.000 0.992 363 D CA 1.309 55.286 54.000 -0.037 0.000 0.854 363 D CB -0.052 40.723 40.800 -0.042 0.000 0.936 363 D HN 0.776 nan 8.370 nan 0.000 0.462 364 E N -0.817 119.254 120.200 -0.216 0.000 2.209 364 E HA -0.209 4.130 4.350 -0.019 0.000 0.196 364 E C 0.922 177.210 176.600 -0.520 0.000 0.993 364 E CA 0.939 57.072 56.400 -0.443 0.000 0.819 364 E CB 0.048 29.307 29.700 -0.735 0.000 0.745 364 E HN 0.463 nan 8.360 nan 0.000 0.477 365 Y N -0.844 119.448 120.300 -0.013 0.000 2.507 365 Y HA 0.191 4.736 4.550 -0.007 0.000 0.263 365 Y C 1.796 177.696 175.900 -0.001 0.000 1.093 365 Y CA -0.120 57.982 58.100 0.003 0.000 1.285 365 Y CB 0.130 38.597 38.460 0.012 0.000 1.115 365 Y HN 0.005 nan 8.280 nan 0.000 0.533 366 I N -0.125 120.521 120.570 0.125 0.000 2.163 366 I HA -0.335 3.823 4.170 -0.019 0.000 0.243 366 I C 2.067 178.297 176.117 0.188 0.000 1.085 366 I CA 1.912 63.304 61.300 0.153 0.000 1.347 366 I CB -0.660 37.457 38.000 0.196 0.000 1.044 366 I HN 0.210 nan 8.210 nan 0.000 0.408 367 T N 1.642 116.269 114.554 0.123 0.000 2.569 367 T HA -0.113 4.226 4.350 -0.019 0.000 0.263 367 T C -0.365 174.390 174.700 0.091 0.000 1.074 367 T CA 1.630 63.791 62.100 0.103 0.000 1.176 367 T CB -1.822 67.068 68.868 0.037 0.000 0.863 367 T HN 0.316 nan 8.240 nan 0.000 0.410 368 P HA -0.036 nan 4.420 nan 0.000 0.220 368 P C 1.706 179.109 177.300 0.170 0.000 1.148 368 P CA 1.013 64.146 63.100 0.055 0.000 0.803 368 P CB -0.198 31.466 31.700 -0.060 0.000 0.782 369 M N -1.389 118.253 119.600 0.070 0.000 2.077 369 M HA -0.126 4.343 4.480 -0.019 0.000 0.261 369 M C 1.830 177.741 176.300 -0.649 0.000 1.070 369 M CA 2.005 57.113 55.300 -0.321 0.000 1.125 369 M CB -0.473 31.815 32.600 -0.521 0.000 1.339 369 M HN -0.266 nan 8.290 nan 0.000 0.409 370 F N 0.039 119.814 119.950 -0.291 0.000 2.234 370 F HA -0.112 4.402 4.527 -0.022 0.000 0.299 370 F C 3.007 178.781 175.800 -0.044 0.000 1.087 370 F CA 1.496 59.362 58.000 -0.222 0.000 1.340 370 F CB -1.014 37.933 39.000 -0.089 0.000 1.031 370 F HN 0.309 nan 8.300 nan 0.000 0.500 371 S N -0.018 115.789 115.700 0.178 0.000 2.356 371 S HA -0.262 4.196 4.470 -0.019 0.000 0.223 371 S C 2.152 176.874 174.600 0.203 0.000 1.032 371 S CA 1.309 59.612 58.200 0.171 0.000 1.005 371 S CB -0.756 62.525 63.200 0.134 0.000 0.867 371 S HN 0.329 nan 8.310 nan 0.000 0.449 372 F N 1.429 121.435 119.950 0.092 0.000 2.102 372 F HA -0.059 4.456 4.527 -0.020 0.000 0.298 372 F C 1.928 177.867 175.800 0.233 0.000 1.105 372 F CA 1.626 59.720 58.000 0.158 0.000 1.239 372 F CB -0.829 38.328 39.000 0.262 0.000 0.991 372 F HN 0.252 nan 8.300 nan 0.000 0.474 373 Y N 1.076 121.327 120.300 -0.080 0.000 2.207 373 Y HA -0.205 4.336 4.550 -0.016 0.000 0.287 373 Y C 2.319 178.228 175.900 0.016 0.000 1.156 373 Y CA 1.177 59.185 58.100 -0.153 0.000 1.182 373 Y CB -1.227 37.056 38.460 -0.296 0.000 0.979 373 Y HN 0.072 nan 8.280 nan 0.000 0.521 374 K N -0.396 120.159 120.400 0.259 0.000 2.103 374 K HA -0.019 4.290 4.320 -0.019 0.000 0.204 374 K C 2.221 178.892 176.600 0.118 0.000 1.052 374 K CA 0.920 57.346 56.287 0.231 0.000 0.945 374 K CB -0.805 31.829 32.500 0.224 0.000 0.722 374 K HN 0.148 nan 8.250 nan 0.000 0.443 375 S N 1.489 117.223 115.700 0.056 0.000 2.382 375 S HA -0.051 4.408 4.470 -0.019 0.000 0.228 375 S C 1.928 176.510 174.600 -0.030 0.000 1.027 375 S CA 0.797 59.008 58.200 0.018 0.000 0.991 375 S CB -0.121 63.096 63.200 0.028 0.000 0.823 375 S HN 0.134 nan 8.310 nan 0.000 0.469 376 I N 1.501 121.994 120.570 -0.127 0.000 2.252 376 I HA -0.090 4.068 4.170 -0.019 0.000 0.245 376 I C 2.666 178.804 176.117 0.034 0.000 1.102 376 I CA 1.327 62.564 61.300 -0.105 0.000 1.385 376 I CB -1.936 35.942 38.000 -0.203 0.000 1.064 376 I HN 0.342 nan 8.210 nan 0.000 0.414 377 G N 0.636 109.489 108.800 0.087 0.000 2.422 377 G HA2 -0.236 3.713 3.960 -0.019 0.000 0.218 377 G HA3 -0.236 3.713 3.960 -0.019 0.000 0.218 377 G C 1.525 176.482 174.900 0.095 0.000 1.146 377 G CA 0.418 45.593 45.100 0.125 0.000 0.769 377 G HN 0.421 nan 8.290 nan 0.000 0.547 378 E N -0.250 119.997 120.200 0.078 0.000 2.338 378 E HA 0.073 4.412 4.350 -0.019 0.000 0.197 378 E C 2.219 178.864 176.600 0.075 0.000 1.007 378 E CA 0.095 56.536 56.400 0.069 0.000 0.849 378 E CB -0.044 29.694 29.700 0.063 0.000 0.774 378 E HN 0.406 nan 8.360 nan 0.000 0.506 379 L N 0.486 121.759 121.223 0.084 0.000 2.446 379 L HA 0.015 4.344 4.340 -0.019 0.000 0.219 379 L C 0.120 177.086 176.870 0.160 0.000 1.116 379 L CA 0.006 54.932 54.840 0.143 0.000 0.844 379 L CB 0.043 42.153 42.059 0.086 0.000 0.970 379 L HN -0.044 nan 8.230 nan 0.000 0.457 380 K N 0.755 121.218 120.400 0.104 0.000 3.278 380 K HA -0.198 4.111 4.320 -0.019 0.000 0.270 380 K C -0.170 176.507 176.600 0.127 0.000 0.955 380 K CA 1.022 57.373 56.287 0.107 0.000 0.723 380 K CB -2.025 30.519 32.500 0.074 0.000 1.382 380 K HN 0.422 nan 8.250 nan 0.000 0.461 381 M N 0.528 120.157 119.600 0.048 0.000 2.248 381 M HA 0.033 4.501 4.480 -0.019 0.000 0.337 381 M C 1.390 177.695 176.300 0.009 0.000 1.121 381 M CA 0.391 55.635 55.300 -0.093 0.000 1.155 381 M CB 0.237 32.439 32.600 -0.663 0.000 1.514 381 M HN 0.328 nan 8.290 nan 0.000 0.452 382 T N -1.289 113.253 114.554 -0.020 0.000 2.902 382 T HA 0.199 4.537 4.350 -0.019 0.000 0.280 382 T C 1.010 175.778 174.700 0.114 0.000 0.992 382 T CA -0.840 61.264 62.100 0.007 0.000 1.015 382 T CB 1.014 69.772 68.868 -0.185 0.000 1.044 382 T HN 0.818 nan 8.240 nan 0.000 0.520 383 Q N 0.496 120.382 119.800 0.143 0.000 2.152 383 Q HA -0.243 4.086 4.340 -0.019 0.000 0.206 383 Q C 1.592 177.631 176.000 0.066 0.000 0.985 383 Q CA 1.948 57.856 55.803 0.175 0.000 0.863 383 Q CB -0.526 28.288 28.738 0.127 0.000 0.904 383 Q HN 0.788 nan 8.270 nan 0.000 0.422 384 E N 1.210 121.417 120.200 0.011 0.000 2.150 384 E HA -0.132 4.207 4.350 -0.019 0.000 0.193 384 E C 1.745 178.310 176.600 -0.057 0.000 0.985 384 E CA 1.388 57.773 56.400 -0.024 0.000 0.814 384 E CB 0.075 29.766 29.700 -0.014 0.000 0.752 384 E HN 0.532 nan 8.360 nan 0.000 0.466 385 E N -0.671 119.489 120.200 -0.067 0.000 2.107 385 E HA -0.138 4.200 4.350 -0.019 0.000 0.191 385 E C 1.528 178.036 176.600 -0.152 0.000 0.982 385 E CA 0.681 57.018 56.400 -0.105 0.000 0.809 385 E CB -0.093 29.530 29.700 -0.127 0.000 0.756 385 E HN 0.338 nan 8.360 nan 0.000 0.459 386 Y N 0.683 120.902 120.300 -0.136 0.000 2.242 386 Y HA -0.145 4.393 4.550 -0.020 0.000 0.291 386 Y C 2.343 177.964 175.900 -0.466 0.000 1.137 386 Y CA 1.063 59.044 58.100 -0.198 0.000 1.181 386 Y CB -0.378 38.000 38.460 -0.137 0.000 0.989 386 Y HN 0.048 nan 8.280 nan 0.000 0.527 387 A N -0.079 122.406 122.820 -0.558 0.000 1.873 387 A HA -0.124 4.185 4.320 -0.019 0.000 0.215 387 A C 2.211 179.666 177.584 -0.215 0.000 1.186 387 A CA 1.476 53.006 52.037 -0.844 0.000 0.616 387 A CB -1.040 17.618 19.000 -0.571 0.000 0.823 387 A HN 0.438 nan 8.150 nan 0.000 0.442 388 L N -1.142 120.032 121.223 -0.081 0.000 2.056 388 L HA -0.141 4.187 4.340 -0.019 0.000 0.207 388 L C 2.507 179.406 176.870 0.048 0.000 1.078 388 L CA 0.755 55.614 54.840 0.032 0.000 0.749 388 L CB -0.484 41.596 42.059 0.035 0.000 0.901 388 L HN 0.364 nan 8.230 nan 0.000 0.433 389 L N -0.382 120.846 121.223 0.008 0.000 2.046 389 L HA -0.189 4.140 4.340 -0.019 0.000 0.208 389 L C 2.512 179.429 176.870 0.079 0.000 1.077 389 L CA 2.016 56.877 54.840 0.034 0.000 0.747 389 L CB -0.803 41.261 42.059 0.007 0.000 0.896 389 L HN 0.179 nan 8.230 nan 0.000 0.432 390 T N -0.517 114.080 114.554 0.071 0.000 2.746 390 T HA -0.162 4.176 4.350 -0.019 0.000 0.267 390 T C 1.892 176.721 174.700 0.215 0.000 1.039 390 T CA 1.292 63.466 62.100 0.124 0.000 1.142 390 T CB -0.440 68.466 68.868 0.063 0.000 0.866 390 T HN 0.487 nan 8.240 nan 0.000 0.444 391 A N 0.976 123.964 122.820 0.280 0.000 1.902 391 A HA 0.003 4.311 4.320 -0.019 0.000 0.217 391 A C 2.266 179.950 177.584 0.166 0.000 1.181 391 A CA 1.147 53.359 52.037 0.293 0.000 0.623 391 A CB -0.746 18.401 19.000 0.245 0.000 0.818 391 A HN 0.514 nan 8.150 nan 0.000 0.443 392 I N -0.574 120.075 120.570 0.131 0.000 2.286 392 I HA -0.201 3.958 4.170 -0.019 0.000 0.248 392 I C 2.315 178.488 176.117 0.093 0.000 1.115 392 I CA 0.912 62.272 61.300 0.101 0.000 1.392 392 I CB -0.191 37.859 38.000 0.085 0.000 1.065 392 I HN 0.149 nan 8.210 nan 0.000 0.418 393 V N 1.038 121.013 119.914 0.101 0.000 2.343 393 V HA -0.280 3.828 4.120 -0.019 0.000 0.247 393 V C 2.261 178.411 176.094 0.094 0.000 1.051 393 V CA 1.916 64.271 62.300 0.092 0.000 1.036 393 V CB -0.368 31.518 31.823 0.106 0.000 0.654 393 V HN 0.330 nan 8.190 nan 0.000 0.451 394 I N -0.528 120.110 120.570 0.114 0.000 2.202 394 I HA -0.171 3.988 4.170 -0.019 0.000 0.242 394 I C 1.373 177.557 176.117 0.111 0.000 1.091 394 I CA 1.437 62.798 61.300 0.102 0.000 1.368 394 I CB -0.138 37.919 38.000 0.096 0.000 1.058 394 I HN 0.192 nan 8.210 nan 0.000 0.410 395 L N 1.128 122.420 121.223 0.116 0.000 2.955 395 L HA 0.134 4.463 4.340 -0.019 0.000 0.238 395 L C 0.220 177.149 176.870 0.098 0.000 1.359 395 L CA -0.208 54.709 54.840 0.128 0.000 1.214 395 L CB -0.567 41.568 42.059 0.126 0.000 1.600 395 L HN 0.036 nan 8.230 nan 0.000 0.442 396 S N 1.875 117.627 115.700 0.087 0.000 2.405 396 S HA 0.158 4.616 4.470 -0.019 0.000 0.291 396 S C -1.198 173.439 174.600 0.062 0.000 1.137 396 S CA -1.010 57.229 58.200 0.066 0.000 1.061 396 S CB 0.931 64.162 63.200 0.053 0.000 1.001 396 S HN 0.210 nan 8.310 nan 0.000 0.507 397 P HA -0.080 nan 4.420 nan 0.000 0.221 397 P C 0.469 177.798 177.300 0.047 0.000 1.150 397 P CA 0.830 63.961 63.100 0.051 0.000 0.800 397 P CB -0.081 31.647 31.700 0.046 0.000 0.787 398 D N -0.533 119.892 120.400 0.042 0.000 2.494 398 D HA 0.008 4.637 4.640 -0.019 0.000 0.249 398 D C 0.492 176.815 176.300 0.038 0.000 1.223 398 D CA -0.025 53.998 54.000 0.038 0.000 0.865 398 D CB -0.382 40.436 40.800 0.031 0.000 0.974 398 D HN 0.011 nan 8.370 nan 0.000 0.491 399 R N 0.362 120.888 120.500 0.042 0.000 2.536 399 R HA 0.282 4.611 4.340 -0.019 0.000 0.279 399 R C -0.300 176.029 176.300 0.049 0.000 1.001 399 R CA -0.608 55.510 56.100 0.031 0.000 1.027 399 R CB 0.810 31.128 30.300 0.031 0.000 1.096 399 R HN 0.012 nan 8.270 nan 0.000 0.502 400 Q N 2.240 122.048 119.800 0.014 0.000 2.304 400 Q HA 0.122 4.451 4.340 -0.019 0.000 0.260 400 Q C -0.717 175.384 176.000 0.169 0.000 0.965 400 Q CA 0.239 56.094 55.803 0.087 0.000 0.898 400 Q CB 0.365 29.071 28.738 -0.055 0.000 1.196 400 Q HN 0.631 nan 8.270 nan 0.000 0.402 401 Y N -0.462 119.855 120.300 0.027 0.000 4.950 401 Y HA -0.211 4.327 4.550 -0.019 0.000 0.263 401 Y C -0.582 175.332 175.900 0.024 0.000 0.909 401 Y CA -0.373 57.742 58.100 0.026 0.000 1.862 401 Y CB -2.286 36.191 38.460 0.028 0.000 1.328 401 Y HN 0.509 nan 8.280 nan 0.000 0.547 402 I N 1.844 122.517 120.570 0.171 0.000 2.452 402 I HA 0.059 4.217 4.170 -0.019 0.000 0.287 402 I C 1.453 177.616 176.117 0.076 0.000 1.079 402 I CA 0.349 61.709 61.300 0.101 0.000 1.387 402 I CB 0.822 38.867 38.000 0.075 0.000 1.404 402 I HN 0.069 nan 8.210 nan 0.000 0.522 403 K N 2.797 123.231 120.400 0.056 0.000 2.067 403 K HA -0.020 4.289 4.320 -0.019 0.000 0.203 403 K C 0.239 176.854 176.600 0.026 0.000 1.048 403 K CA 0.882 57.190 56.287 0.035 0.000 0.954 403 K CB 0.120 32.635 32.500 0.025 0.000 0.737 403 K HN 0.471 nan 8.250 nan 0.000 0.444 404 D N 0.548 120.961 120.400 0.022 0.000 2.479 404 D HA 0.146 4.775 4.640 -0.019 0.000 0.247 404 D C 0.380 176.691 176.300 0.019 0.000 1.119 404 D CA -0.154 53.855 54.000 0.015 0.000 0.922 404 D CB 0.510 41.313 40.800 0.006 0.000 1.014 404 D HN -0.074 nan 8.370 nan 0.000 0.510 405 R N 1.358 121.873 120.500 0.025 0.000 2.081 405 R HA -0.106 4.223 4.340 -0.019 0.000 0.235 405 R C 1.739 178.055 176.300 0.027 0.000 1.131 405 R CA 1.091 57.209 56.100 0.030 0.000 0.960 405 R CB 0.171 30.490 30.300 0.032 0.000 0.856 405 R HN 0.478 nan 8.270 nan 0.000 0.436 406 E N 0.383 120.596 120.200 0.021 0.000 2.110 406 E HA -0.181 4.157 4.350 -0.019 0.000 0.193 406 E C 1.811 178.421 176.600 0.017 0.000 0.988 406 E CA 1.091 57.503 56.400 0.019 0.000 0.804 406 E CB 0.002 29.711 29.700 0.015 0.000 0.745 406 E HN 0.377 nan 8.360 nan 0.000 0.458 407 A N 0.400 123.227 122.820 0.012 0.000 1.933 407 A HA -0.116 4.193 4.320 -0.019 0.000 0.218 407 A C 2.321 179.913 177.584 0.014 0.000 1.175 407 A CA 1.346 53.387 52.037 0.006 0.000 0.628 407 A CB -0.400 18.596 19.000 -0.006 0.000 0.814 407 A HN 0.222 nan 8.150 nan 0.000 0.444 408 V N -0.204 119.724 119.914 0.023 0.000 2.379 408 V HA -0.213 3.896 4.120 -0.019 0.000 0.245 408 V C 2.310 178.433 176.094 0.049 0.000 1.044 408 V CA 2.001 64.326 62.300 0.042 0.000 1.036 408 V CB -0.880 30.974 31.823 0.051 0.000 0.664 408 V HN 0.609 nan 8.190 nan 0.000 0.453 409 E N 0.364 120.589 120.200 0.041 0.000 2.070 409 E HA -0.265 4.074 4.350 -0.019 0.000 0.197 409 E C 2.291 178.915 176.600 0.039 0.000 1.004 409 E CA 1.470 57.894 56.400 0.041 0.000 0.805 409 E CB -0.212 29.508 29.700 0.034 0.000 0.744 409 E HN 0.523 nan 8.360 nan 0.000 0.451 410 K N 0.292 120.710 120.400 0.031 0.000 2.160 410 K HA -0.163 4.146 4.320 -0.019 0.000 0.206 410 K C 2.091 178.710 176.600 0.032 0.000 1.047 410 K CA 0.994 57.297 56.287 0.027 0.000 0.930 410 K CB -0.090 32.421 32.500 0.018 0.000 0.720 410 K HN 0.191 nan 8.250 nan 0.000 0.450 411 L N 0.065 121.313 121.223 0.042 0.000 2.249 411 L HA -0.074 4.255 4.340 -0.019 0.000 0.207 411 L C 2.651 179.558 176.870 0.062 0.000 1.090 411 L CA 0.665 55.537 54.840 0.053 0.000 0.802 411 L CB -0.244 41.858 42.059 0.072 0.000 0.947 411 L HN 0.238 nan 8.230 nan 0.000 0.453 412 Q N 0.352 120.192 119.800 0.066 0.000 2.062 412 Q HA -0.162 4.167 4.340 -0.019 0.000 0.196 412 Q C 1.979 178.021 176.000 0.070 0.000 0.967 412 Q CA 1.094 56.941 55.803 0.073 0.000 0.832 412 Q CB 0.218 29.000 28.738 0.073 0.000 0.899 412 Q HN 0.453 nan 8.270 nan 0.000 0.442 413 E N 0.711 120.947 120.200 0.060 0.000 2.065 413 E HA -0.214 4.125 4.350 -0.019 0.000 0.201 413 E C -0.730 175.899 176.600 0.048 0.000 1.016 413 E CA 1.688 58.122 56.400 0.057 0.000 0.818 413 E CB -1.319 28.407 29.700 0.043 0.000 0.749 413 E HN 0.512 nan 8.360 nan 0.000 0.453 414 P HA -0.145 nan 4.420 nan 0.000 0.219 414 P C 1.670 178.989 177.300 0.033 0.000 1.146 414 P CA 1.234 64.349 63.100 0.025 0.000 0.808 414 P CB -0.108 31.604 31.700 0.019 0.000 0.779 415 L N -1.409 119.847 121.223 0.054 0.000 2.131 415 L HA -0.030 4.298 4.340 -0.019 0.000 0.206 415 L C 2.833 179.756 176.870 0.088 0.000 1.087 415 L CA 0.710 55.590 54.840 0.067 0.000 0.767 415 L CB -0.880 41.228 42.059 0.081 0.000 0.917 415 L HN -0.138 nan 8.230 nan 0.000 0.441 416 L N -0.353 120.938 121.223 0.114 0.000 2.079 416 L HA -0.247 4.082 4.340 -0.019 0.000 0.210 416 L C 2.245 179.163 176.870 0.081 0.000 1.081 416 L CA 1.236 56.194 54.840 0.197 0.000 0.752 416 L CB -0.494 41.695 42.059 0.216 0.000 0.896 416 L HN 0.338 nan 8.230 nan 0.000 0.433 417 D N -0.585 119.821 120.400 0.010 0.000 2.117 417 D HA -0.140 4.489 4.640 -0.019 0.000 0.198 417 D C 2.258 178.506 176.300 -0.086 0.000 0.982 417 D CA 1.321 55.280 54.000 -0.068 0.000 0.828 417 D CB 0.160 40.938 40.800 -0.038 0.000 0.967 417 D HN 0.145 nan 8.370 nan 0.000 0.464 418 V N 1.525 121.419 119.914 -0.034 0.000 2.343 418 V HA -0.219 3.890 4.120 -0.019 0.000 0.247 418 V C 2.497 178.573 176.094 -0.031 0.000 1.051 418 V CA 1.002 63.284 62.300 -0.031 0.000 1.036 418 V CB -0.416 31.402 31.823 -0.008 0.000 0.654 418 V HN 0.132 nan 8.190 nan 0.000 0.451 419 L N -0.004 121.225 121.223 0.011 0.000 2.046 419 L HA -0.196 4.132 4.340 -0.019 0.000 0.208 419 L C 2.485 179.326 176.870 -0.048 0.000 1.077 419 L CA 2.197 57.079 54.840 0.070 0.000 0.747 419 L CB -0.839 41.358 42.059 0.231 0.000 0.896 419 L HN 0.383 nan 8.230 nan 0.000 0.432 420 Q N -0.691 118.865 119.800 -0.407 0.000 2.061 420 Q HA -0.246 4.082 4.340 -0.019 0.000 0.204 420 Q C 2.219 178.015 176.000 -0.340 0.000 0.984 420 Q CA 1.935 57.214 55.803 -0.873 0.000 0.846 420 Q CB -0.043 27.980 28.738 -1.190 0.000 0.902 420 Q HN 0.475 nan 8.270 nan 0.000 0.421 421 K N 0.011 120.288 120.400 -0.205 0.000 2.063 421 K HA -0.185 4.124 4.320 -0.019 0.000 0.208 421 K C 2.147 178.722 176.600 -0.042 0.000 1.048 421 K CA 1.003 57.228 56.287 -0.102 0.000 0.928 421 K CB -0.222 32.234 32.500 -0.074 0.000 0.713 421 K HN 0.190 nan 8.250 nan 0.000 0.442 422 L N 1.139 122.350 121.223 -0.021 0.000 2.017 422 L HA -0.222 4.107 4.340 -0.019 0.000 0.208 422 L C 2.526 179.455 176.870 0.098 0.000 1.073 422 L CA 1.559 56.418 54.840 0.032 0.000 0.745 422 L CB -0.642 41.432 42.059 0.026 0.000 0.894 422 L HN 0.221 nan 8.230 nan 0.000 0.432 423 C N -0.794 118.582 119.300 0.126 0.000 2.413 423 C HA -0.191 4.257 4.460 -0.019 0.000 0.276 423 C C 2.704 177.792 174.990 0.164 0.000 1.248 423 C CA 0.759 59.933 59.018 0.261 0.000 1.742 423 C CB -0.803 27.129 27.740 0.320 0.000 2.017 423 C HN 0.470 nan 8.230 nan 0.000 0.481 424 K N 0.284 120.725 120.400 0.068 0.000 2.097 424 K HA -0.087 4.221 4.320 -0.019 0.000 0.206 424 K C 1.659 178.278 176.600 0.033 0.000 1.049 424 K CA 1.277 57.585 56.287 0.034 0.000 0.933 424 K CB -0.171 32.323 32.500 -0.009 0.000 0.717 424 K HN 0.538 nan 8.250 nan 0.000 0.442 425 I N -0.303 120.295 120.570 0.047 0.000 2.188 425 I HA -0.243 3.916 4.170 -0.019 0.000 0.237 425 I C 2.539 178.701 176.117 0.075 0.000 1.073 425 I CA 1.050 62.381 61.300 0.052 0.000 1.359 425 I CB -0.412 37.620 38.000 0.053 0.000 1.083 425 I HN 0.269 nan 8.210 nan 0.000 0.412 426 H N 0.976 120.043 119.070 -0.005 0.000 2.457 426 H HA -0.067 4.477 4.556 -0.019 0.000 0.297 426 H C 0.572 175.858 175.328 -0.070 0.000 1.092 426 H CA 1.058 57.092 56.048 -0.025 0.000 1.309 426 H CB 0.440 30.196 29.762 -0.009 0.000 1.382 426 H HN 0.405 nan 8.280 nan 0.000 0.535 427 Q N -0.369 119.359 119.800 -0.120 0.000 3.230 427 Q HA 0.153 4.481 4.340 -0.019 0.000 0.303 427 Q C -2.236 173.714 176.000 -0.083 0.000 0.884 427 Q CA -1.597 54.087 55.803 -0.197 0.000 0.859 427 Q CB 1.743 30.270 28.738 -0.352 0.000 1.432 427 Q HN 0.355 nan 8.270 nan 0.000 0.403 428 P HA -0.218 nan 4.420 nan 0.000 0.222 428 P C 1.057 178.342 177.300 -0.025 0.000 1.147 428 P CA 1.042 64.127 63.100 -0.024 0.000 0.790 428 P CB 0.172 31.860 31.700 -0.021 0.000 0.780 429 E N -0.554 119.617 120.200 -0.048 0.000 2.515 429 E HA -0.136 4.202 4.350 -0.019 0.000 0.201 429 E C 0.050 176.634 176.600 -0.027 0.000 1.071 429 E CA 0.692 57.067 56.400 -0.042 0.000 0.880 429 E CB -0.648 29.015 29.700 -0.062 0.000 0.828 429 E HN 0.115 nan 8.360 nan 0.000 0.540 430 N N 0.800 119.491 118.700 -0.015 0.000 2.732 430 N HA 0.131 4.859 4.740 -0.019 0.000 0.247 430 N C -2.434 173.119 175.510 0.073 0.000 1.305 430 N CA -1.689 51.376 53.050 0.025 0.000 0.762 430 N CB 1.675 40.172 38.487 0.016 0.000 1.361 430 N HN -0.179 nan 8.380 nan 0.000 0.545 431 P HA 0.028 nan 4.420 nan 0.000 0.252 431 P C 0.347 177.712 177.300 0.107 0.000 1.265 431 P CA 0.527 63.675 63.100 0.080 0.000 0.775 431 P CB 0.709 32.440 31.700 0.052 0.000 1.128 432 Q N -1.691 118.180 119.800 0.118 0.000 2.317 432 Q HA 0.023 4.351 4.340 -0.019 0.000 0.220 432 Q C 1.790 177.881 176.000 0.151 0.000 0.873 432 Q CA 0.356 56.227 55.803 0.114 0.000 0.936 432 Q CB -0.746 28.041 28.738 0.081 0.000 1.105 432 Q HN 0.209 nan 8.270 nan 0.000 0.520 433 H N -0.534 118.583 119.070 0.078 0.000 2.289 433 H HA -0.197 4.347 4.556 -0.019 0.000 0.294 433 H C 1.387 176.790 175.328 0.125 0.000 1.095 433 H CA 2.169 58.268 56.048 0.085 0.000 1.256 433 H CB -0.323 29.491 29.762 0.086 0.000 1.359 433 H HN 0.299 nan 8.280 nan 0.000 0.487 434 F N 0.590 120.535 119.950 -0.008 0.000 2.069 434 F HA -0.180 4.337 4.527 -0.018 0.000 0.298 434 F C 2.580 178.339 175.800 -0.068 0.000 1.113 434 F CA 1.727 59.690 58.000 -0.063 0.000 1.214 434 F CB -1.066 37.933 39.000 -0.002 0.000 0.978 434 F HN 0.258 nan 8.300 nan 0.000 0.474 435 A N -0.802 121.980 122.820 -0.064 0.000 1.969 435 A HA -0.174 4.135 4.320 -0.019 0.000 0.218 435 A C 2.336 179.834 177.584 -0.142 0.000 1.169 435 A CA 1.595 53.543 52.037 -0.148 0.000 0.635 435 A CB -1.638 17.348 19.000 -0.023 0.000 0.810 435 A HN 0.571 nan 8.150 nan 0.000 0.445 436 C N -1.136 118.106 119.300 -0.098 0.000 2.453 436 C HA -0.028 4.421 4.460 -0.019 0.000 0.277 436 C C 2.444 177.355 174.990 -0.132 0.000 1.262 436 C CA 0.766 59.738 59.018 -0.078 0.000 1.718 436 C CB -1.584 26.142 27.740 -0.024 0.000 2.031 436 C HN 0.520 nan 8.230 nan 0.000 0.480 437 L N 0.664 121.743 121.223 -0.241 0.000 2.042 437 L HA -0.105 4.224 4.340 -0.019 0.000 0.210 437 L C 2.510 179.257 176.870 -0.206 0.000 1.076 437 L CA 1.693 56.384 54.840 -0.247 0.000 0.749 437 L CB -0.762 41.096 42.059 -0.335 0.000 0.893 437 L HN 0.341 nan 8.230 nan 0.000 0.432 438 L N -1.543 119.495 121.223 -0.310 0.000 2.217 438 L HA -0.085 4.244 4.340 -0.019 0.000 0.211 438 L C 2.415 179.207 176.870 -0.130 0.000 1.107 438 L CA 1.032 55.709 54.840 -0.271 0.000 0.783 438 L CB -1.059 40.743 42.059 -0.429 0.000 0.919 438 L HN 0.401 nan 8.230 nan 0.000 0.442 439 G N -0.495 108.244 108.800 -0.101 0.000 2.421 439 G HA2 -0.168 3.780 3.960 -0.019 0.000 0.217 439 G HA3 -0.168 3.780 3.960 -0.019 0.000 0.217 439 G C 1.673 176.585 174.900 0.020 0.000 1.143 439 G CA -0.012 45.066 45.100 -0.037 0.000 0.784 439 G HN 0.122 nan 8.290 nan 0.000 0.541 440 R N 0.356 120.884 120.500 0.046 0.000 2.120 440 R HA 0.107 4.436 4.340 -0.019 0.000 0.234 440 R C 2.485 178.916 176.300 0.219 0.000 1.123 440 R CA 0.310 56.515 56.100 0.176 0.000 0.975 440 R CB -1.012 29.385 30.300 0.162 0.000 0.866 440 R HN 0.383 nan 8.270 nan 0.000 0.446 441 L N 0.982 122.269 121.223 0.107 0.000 2.261 441 L HA -0.161 4.167 4.340 -0.019 0.000 0.216 441 L C 2.229 179.121 176.870 0.037 0.000 1.114 441 L CA 1.836 56.721 54.840 0.076 0.000 0.777 441 L CB -0.876 41.198 42.059 0.025 0.000 0.910 441 L HN 0.343 nan 8.230 nan 0.000 0.440 442 T N -4.274 110.296 114.554 0.026 0.000 2.978 442 T HA -0.160 4.179 4.350 -0.019 0.000 0.262 442 T C 1.645 176.329 174.700 -0.028 0.000 1.063 442 T CA 0.699 62.797 62.100 -0.003 0.000 1.140 442 T CB -0.018 68.846 68.868 -0.007 0.000 0.886 442 T HN 0.298 nan 8.240 nan 0.000 0.470 443 E N 0.666 120.868 120.200 0.004 0.000 2.072 443 E HA -0.004 4.335 4.350 -0.019 0.000 0.191 443 E C 2.175 178.639 176.600 -0.228 0.000 0.985 443 E CA 0.564 56.931 56.400 -0.055 0.000 0.801 443 E CB -0.217 29.581 29.700 0.163 0.000 0.750 443 E HN 0.439 nan 8.360 nan 0.000 0.452 444 L N 0.680 121.790 121.223 -0.188 0.000 2.043 444 L HA -0.238 4.091 4.340 -0.019 0.000 0.212 444 L C 2.543 179.343 176.870 -0.117 0.000 1.075 444 L CA 1.428 56.131 54.840 -0.229 0.000 0.752 444 L CB -0.278 41.742 42.059 -0.066 0.000 0.891 444 L HN 0.190 nan 8.230 nan 0.000 0.432 445 R N -0.789 119.644 120.500 -0.112 0.000 2.152 445 R HA -0.155 4.174 4.340 -0.019 0.000 0.232 445 R C 2.117 178.280 176.300 -0.228 0.000 1.117 445 R CA 1.771 57.792 56.100 -0.131 0.000 0.981 445 R CB -0.780 29.479 30.300 -0.068 0.000 0.870 445 R HN 0.551 nan 8.270 nan 0.000 0.451 446 T N -1.153 113.248 114.554 -0.256 0.000 2.881 446 T HA -0.118 4.221 4.350 -0.019 0.000 0.270 446 T C 1.560 175.993 174.700 -0.445 0.000 1.068 446 T CA 0.951 62.883 62.100 -0.281 0.000 1.131 446 T CB -0.328 68.286 68.868 -0.423 0.000 0.871 446 T HN 0.099 nan 8.240 nan 0.000 0.479 447 F N 2.165 121.906 119.950 -0.349 0.000 2.451 447 F HA 0.158 4.674 4.527 -0.017 0.000 0.299 447 F C 2.422 178.060 175.800 -0.270 0.000 1.101 447 F CA 0.090 57.836 58.000 -0.422 0.000 1.436 447 F CB -0.694 37.788 39.000 -0.864 0.000 1.074 447 F HN 0.171 nan 8.300 nan 0.000 0.553 448 N N 0.026 118.587 118.700 -0.231 0.000 2.106 448 N HA -0.164 4.565 4.740 -0.019 0.000 0.188 448 N C 1.672 177.033 175.510 -0.249 0.000 1.029 448 N CA 1.625 54.506 53.050 -0.280 0.000 0.848 448 N CB -0.650 37.563 38.487 -0.455 0.000 1.007 448 N HN 0.397 nan 8.380 nan 0.000 0.423 449 H N -0.735 118.297 119.070 -0.063 0.000 2.321 449 H HA 0.024 4.569 4.556 -0.018 0.000 0.300 449 H C 1.113 176.494 175.328 0.088 0.000 1.087 449 H CA 1.340 57.354 56.048 -0.057 0.000 1.319 449 H CB -0.257 29.379 29.762 -0.210 0.000 1.379 449 H HN 0.479 nan 8.280 nan 0.000 0.501 450 H N -1.318 117.800 119.070 0.080 0.000 2.529 450 H HA -0.003 4.540 4.556 -0.022 0.000 0.277 450 H C 1.376 176.667 175.328 -0.061 0.000 1.004 450 H CA -0.168 55.910 56.048 0.049 0.000 1.167 450 H CB 0.484 30.343 29.762 0.161 0.000 1.445 450 H HN 0.385 nan 8.280 nan 0.000 0.554 451 H N 1.238 120.294 119.070 -0.024 0.000 2.353 451 H HA -0.104 4.440 4.556 -0.019 0.000 0.300 451 H C 2.257 177.448 175.328 -0.228 0.000 1.090 451 H CA 1.654 57.622 56.048 -0.133 0.000 1.327 451 H CB 0.058 29.729 29.762 -0.152 0.000 1.383 451 H HN 0.387 nan 8.280 nan 0.000 0.508 452 A N 0.369 123.073 122.820 -0.194 0.000 1.902 452 A HA -0.185 4.124 4.320 -0.019 0.000 0.217 452 A C 2.217 179.672 177.584 -0.214 0.000 1.181 452 A CA 1.951 53.848 52.037 -0.234 0.000 0.623 452 A CB -0.355 18.588 19.000 -0.096 0.000 0.818 452 A HN 0.602 nan 8.150 nan 0.000 0.443 453 E N -0.935 119.158 120.200 -0.177 0.000 2.107 453 E HA -0.063 4.276 4.350 -0.019 0.000 0.191 453 E C 1.959 178.375 176.600 -0.307 0.000 0.982 453 E CA 1.087 57.386 56.400 -0.168 0.000 0.809 453 E CB -0.336 29.297 29.700 -0.113 0.000 0.756 453 E HN 0.685 nan 8.360 nan 0.000 0.459 454 M N 0.170 119.381 119.600 -0.648 0.000 2.117 454 M HA -0.161 4.308 4.480 -0.019 0.000 0.262 454 M C 1.714 177.875 176.300 -0.232 0.000 1.065 454 M CA 1.490 56.255 55.300 -0.891 0.000 1.114 454 M CB 0.048 32.179 32.600 -0.782 0.000 1.361 454 M HN 0.132 nan 8.290 nan 0.000 0.408 455 L N -0.619 120.479 121.223 -0.209 0.000 2.072 455 L HA -0.191 4.137 4.340 -0.019 0.000 0.205 455 L C 2.403 179.407 176.870 0.223 0.000 1.079 455 L CA 0.734 55.636 54.840 0.104 0.000 0.752 455 L CB -0.561 41.444 42.059 -0.090 0.000 0.906 455 L HN 0.358 nan 8.230 nan 0.000 0.436 456 M N -0.397 119.178 119.600 -0.041 0.000 2.476 456 M HA -0.058 4.411 4.480 -0.019 0.000 0.262 456 M C 2.215 178.321 176.300 -0.323 0.000 1.079 456 M CA 1.174 56.281 55.300 -0.322 0.000 1.104 456 M CB -1.062 31.422 32.600 -0.193 0.000 1.409 456 M HN 0.327 nan 8.290 nan 0.000 0.467 457 S N -1.984 113.696 115.700 -0.032 0.000 2.605 457 S HA 0.006 4.465 4.470 -0.019 0.000 0.217 457 S C 0.364 175.081 174.600 0.195 0.000 0.958 457 S CA -0.678 57.570 58.200 0.080 0.000 0.919 457 S CB -0.365 62.912 63.200 0.129 0.000 0.780 457 S HN 0.484 nan 8.310 nan 0.000 0.507 458 W N 3.457 124.843 121.300 0.143 0.000 2.264 458 W HA 0.192 4.843 4.660 -0.015 0.000 0.331 458 W C 0.007 176.626 176.519 0.167 0.000 1.364 458 W CA -0.349 57.114 57.345 0.197 0.000 1.253 458 W CB 0.266 29.888 29.460 0.271 0.000 1.215 458 W HN 0.254 nan 8.180 nan 0.000 0.561 459 R N 4.404 124.965 120.500 0.102 0.000 4.559 459 R HA 0.080 4.408 4.340 -0.019 0.000 0.177 459 R C 0.023 176.401 176.300 0.130 0.000 1.875 459 R CA -0.080 56.078 56.100 0.096 0.000 1.509 459 R CB -0.710 29.589 30.300 -0.002 0.000 1.395 459 R HN 0.244 nan 8.270 nan 0.000 0.830 460 V N -3.009 116.944 119.914 0.065 0.000 3.102 460 V HA 0.313 4.422 4.120 -0.019 0.000 0.312 460 V C 0.419 176.361 176.094 -0.253 0.000 1.135 460 V CA -1.031 61.180 62.300 -0.148 0.000 1.022 460 V CB 2.356 33.970 31.823 -0.348 0.000 1.056 460 V HN 0.242 nan 8.190 nan 0.000 0.436 461 N N 0.875 119.437 118.700 -0.230 0.000 2.333 461 N HA 0.009 4.738 4.740 -0.019 0.000 0.178 461 N C -0.269 175.102 175.510 -0.231 0.000 1.018 461 N CA 1.105 54.058 53.050 -0.162 0.000 0.882 461 N CB 0.125 38.554 38.487 -0.096 0.000 0.984 461 N HN 0.978 nan 8.380 nan 0.000 0.434 462 D N -0.303 119.857 120.400 -0.399 0.000 2.619 462 D HA 0.141 4.769 4.640 -0.019 0.000 0.241 462 D C -1.188 174.672 176.300 -0.733 0.000 1.087 462 D CA -0.502 53.278 54.000 -0.366 0.000 0.851 462 D CB 0.942 41.624 40.800 -0.197 0.000 1.474 462 D HN 0.078 nan 8.370 nan 0.000 0.478 463 H N 1.128 119.996 119.070 -0.336 0.000 2.632 463 H HA 0.288 4.833 4.556 -0.019 0.000 0.258 463 H C -0.375 174.722 175.328 -0.384 0.000 1.278 463 H CA -0.726 54.985 56.048 -0.561 0.000 1.352 463 H CB 0.925 30.496 29.762 -0.319 0.000 1.418 463 H HN -0.026 nan 8.280 nan 0.000 0.513 464 K N 2.933 123.200 120.400 -0.223 0.000 2.156 464 K HA 0.370 4.679 4.320 -0.019 0.000 0.271 464 K C -0.744 175.688 176.600 -0.280 0.000 0.995 464 K CA -0.387 55.825 56.287 -0.126 0.000 0.890 464 K CB 1.354 33.830 32.500 -0.041 0.000 1.073 464 K HN 0.272 nan 8.250 nan 0.000 0.454 465 F N -0.440 119.608 119.950 0.164 0.000 2.598 465 F HA 0.285 4.800 4.527 -0.020 0.000 0.327 465 F C 1.132 176.937 175.800 0.007 0.000 1.057 465 F CA -0.962 57.090 58.000 0.087 0.000 0.957 465 F CB 1.330 40.417 39.000 0.145 0.000 1.278 465 F HN 0.430 nan 8.300 nan 0.000 0.484 466 T N -1.858 112.772 114.554 0.126 0.000 2.868 466 T HA 0.254 4.592 4.350 -0.019 0.000 0.292 466 T C -2.168 172.547 174.700 0.025 0.000 1.028 466 T CA -1.573 60.541 62.100 0.023 0.000 1.059 466 T CB 1.302 70.136 68.868 -0.057 0.000 0.991 466 T HN 0.283 nan 8.240 nan 0.000 0.531 467 P HA 0.002 nan 4.420 nan 0.000 0.220 467 P C 1.524 178.802 177.300 -0.038 0.000 1.148 467 P CA 0.134 63.234 63.100 0.000 0.000 0.803 467 P CB -0.015 31.685 31.700 -0.000 0.000 0.782 468 L N -0.949 120.229 121.223 -0.076 0.000 2.056 468 L HA -0.081 4.247 4.340 -0.019 0.000 0.207 468 L C 2.034 178.793 176.870 -0.186 0.000 1.078 468 L CA 1.723 56.493 54.840 -0.116 0.000 0.749 468 L CB -1.219 40.761 42.059 -0.131 0.000 0.901 468 L HN -0.117 nan 8.230 nan 0.000 0.433 469 L N -1.645 119.429 121.223 -0.247 0.000 2.141 469 L HA -0.229 4.099 4.340 -0.019 0.000 0.209 469 L C 2.527 179.278 176.870 -0.197 0.000 1.094 469 L CA 0.965 55.548 54.840 -0.429 0.000 0.763 469 L CB -0.713 41.026 42.059 -0.533 0.000 0.908 469 L HN 0.367 nan 8.230 nan 0.000 0.437 470 C N -0.136 119.123 119.300 -0.068 0.000 2.422 470 C HA -0.112 4.337 4.460 -0.019 0.000 0.279 470 C C 2.610 177.595 174.990 -0.009 0.000 1.305 470 C CA 0.477 59.484 59.018 -0.018 0.000 1.757 470 C CB -0.699 27.059 27.740 0.030 0.000 1.962 470 C HN 0.508 nan 8.230 nan 0.000 0.499 471 E N 0.241 120.422 120.200 -0.031 0.000 2.072 471 E HA -0.159 4.179 4.350 -0.019 0.000 0.191 471 E C 1.931 178.528 176.600 -0.006 0.000 0.985 471 E CA 1.027 57.418 56.400 -0.015 0.000 0.801 471 E CB -0.159 29.524 29.700 -0.027 0.000 0.750 471 E HN 0.551 nan 8.360 nan 0.000 0.452 472 I N -0.395 120.148 120.570 -0.046 0.000 2.400 472 I HA -0.152 4.006 4.170 -0.019 0.000 0.248 472 I C 1.424 177.646 176.117 0.176 0.000 1.109 472 I CA 0.944 62.238 61.300 -0.010 0.000 1.425 472 I CB 0.075 37.988 38.000 -0.145 0.000 1.094 472 I HN 0.162 nan 8.210 nan 0.000 0.425 473 W N 0.707 121.977 121.300 -0.051 0.000 2.812 473 W HA 0.183 4.834 4.660 -0.015 0.000 0.263 473 W C 0.007 176.481 176.519 -0.074 0.000 1.284 473 W CA -0.036 57.285 57.345 -0.040 0.000 1.430 473 W CB -0.670 28.732 29.460 -0.097 0.000 1.088 473 W HN 0.071 nan 8.180 nan 0.000 0.623 474 D N 0.305 120.783 120.400 0.129 0.000 2.927 474 D HA -0.125 4.504 4.640 -0.019 0.000 0.236 474 D C -0.173 176.121 176.300 -0.011 0.000 1.163 474 D CA 1.109 55.136 54.000 0.047 0.000 0.801 474 D CB -1.506 39.324 40.800 0.051 0.000 0.975 474 D HN 0.083 nan 8.370 nan 0.000 0.413 475 V N -2.803 117.062 119.914 -0.080 0.000 3.155 475 V HA 0.821 4.930 4.120 -0.019 0.000 0.313 475 V C 0.674 176.739 176.094 -0.049 0.000 1.162 475 V CA -0.743 61.448 62.300 -0.182 0.000 1.048 475 V CB 1.798 33.201 31.823 -0.700 0.000 1.092 475 V HN 0.489 nan 8.190 nan 0.000 0.447 476 Q N 0.000 119.843 119.800 0.072 0.000 2.315 476 Q HA 0.000 4.329 4.340 -0.019 0.000 0.214 476 Q CA 0.000 55.899 55.803 0.160 0.000 1.022 476 Q CB 0.000 28.870 28.738 0.221 0.000 1.108 476 Q HN 0.000 nan 8.270 nan 0.000 0.481